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 1tp5_1_A DATA FIRST_RESID 301 DATA SEQUENCE FLGEEDIPRE PRRIVIHRGS TGLGFNIVGG EDGEGIFISF ILAGGPADLS DATA SEQUENCE GELRKGDQIL SVNGVDLRNA SHEQAAIALK NAGQTVTIIA QYKPEEYSRF DATA SEQUENCE EANSRVDSSG RIVTD 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 301 F HA 0.000 nan 4.527 nan 0.000 0.279 301 F C 0.000 175.793 175.800 -0.012 0.000 0.967 301 F CA 0.000 57.994 58.000 -0.009 0.000 1.383 301 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 302 L N 0.941 122.154 121.223 -0.016 0.000 2.179 302 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 302 L C 2.693 179.550 176.870 -0.021 0.000 1.096 302 L CA 1.459 56.287 54.840 -0.021 0.000 0.779 302 L CB -0.486 41.557 42.059 -0.028 0.000 0.922 302 L HN 0.513 nan 8.230 nan 0.000 0.443 303 G N 0.113 108.903 108.800 -0.016 0.000 2.625 303 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 303 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 303 G C 1.226 176.122 174.900 -0.007 0.000 1.132 303 G CA 0.397 45.488 45.100 -0.014 0.000 0.782 303 G HN 0.583 nan 8.290 nan 0.000 0.538 304 E N 0.175 120.371 120.200 -0.006 0.000 2.460 304 E HA 0.121 4.471 4.350 -0.000 0.000 0.200 304 E C 0.085 176.684 176.600 -0.001 0.000 1.011 304 E CA -0.249 56.151 56.400 -0.001 0.000 0.912 304 E CB 0.296 29.996 29.700 0.000 0.000 0.953 304 E HN 0.383 nan 8.360 nan 0.000 0.494 305 E N 2.356 122.552 120.200 -0.008 0.000 2.360 305 E HA 0.047 4.397 4.350 -0.000 0.000 0.269 305 E C -0.550 176.045 176.600 -0.008 0.000 1.022 305 E CA -0.294 56.100 56.400 -0.009 0.000 0.887 305 E CB 0.617 30.307 29.700 -0.017 0.000 0.990 305 E HN 0.072 nan 8.360 nan 0.000 0.426 306 D N 2.420 122.820 120.400 0.000 0.000 2.424 306 D HA 0.039 4.678 4.640 -0.000 0.000 0.244 306 D C 0.146 176.442 176.300 -0.007 0.000 1.134 306 D CA 0.233 54.240 54.000 0.012 0.000 0.881 306 D CB 0.568 41.382 40.800 0.024 0.000 1.191 306 D HN 0.300 nan 8.370 nan 0.000 0.445 307 I N 3.828 124.392 120.570 -0.010 0.000 2.598 307 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 307 I C -1.824 174.281 176.117 -0.019 0.000 1.140 307 I CA -1.465 59.779 61.300 -0.094 0.000 1.420 307 I CB 0.077 37.909 38.000 -0.279 0.000 1.387 307 I HN 0.036 nan 8.210 nan 0.000 0.553 308 P HA 0.120 nan 4.420 nan 0.000 0.268 308 P C -0.054 177.289 177.300 0.072 0.000 1.204 308 P CA -0.039 63.066 63.100 0.009 0.000 0.768 308 P CB 0.513 32.202 31.700 -0.018 0.000 0.842 309 R N 0.830 121.387 120.500 0.096 0.000 2.397 309 R HA 0.072 4.412 4.340 -0.000 0.000 0.241 309 R C 0.612 176.961 176.300 0.081 0.000 0.914 309 R CA -0.069 56.108 56.100 0.129 0.000 1.071 309 R CB 0.262 30.631 30.300 0.115 0.000 1.116 309 R HN 0.610 nan 8.270 nan 0.000 0.524 310 E N 1.763 121.994 120.200 0.052 0.000 2.373 310 E HA 0.164 4.513 4.350 -0.000 0.000 0.263 310 E C -2.374 174.244 176.600 0.030 0.000 1.073 310 E CA -2.113 54.307 56.400 0.034 0.000 0.894 310 E CB 0.506 30.218 29.700 0.020 0.000 1.008 310 E HN -0.216 nan 8.360 nan 0.000 0.420 311 P HA 0.163 nan 4.420 nan 0.000 0.269 311 P C -1.255 176.045 177.300 0.001 0.000 1.209 311 P CA -0.167 62.939 63.100 0.010 0.000 0.776 311 P CB 0.633 32.336 31.700 0.004 0.000 0.876 312 R N 0.799 121.294 120.500 -0.008 0.000 2.795 312 R HA 0.577 4.917 4.340 -0.000 0.000 0.275 312 R C -0.272 176.014 176.300 -0.024 0.000 0.981 312 R CA -0.857 55.232 56.100 -0.018 0.000 0.917 312 R CB 1.896 32.181 30.300 -0.026 0.000 1.202 312 R HN 0.329 nan 8.270 nan 0.000 0.469 313 R N 1.948 122.434 120.500 -0.023 0.000 2.294 313 R HA 0.477 4.817 4.340 -0.000 0.000 0.319 313 R C -1.040 175.239 176.300 -0.035 0.000 0.984 313 R CA -0.491 55.593 56.100 -0.027 0.000 0.861 313 R CB 0.607 30.896 30.300 -0.018 0.000 1.104 313 R HN 0.507 nan 8.270 nan 0.000 0.451 314 I N 4.492 125.035 120.570 -0.045 0.000 2.436 314 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 314 I C -0.772 175.302 176.117 -0.072 0.000 1.010 314 I CA -0.666 60.599 61.300 -0.058 0.000 1.098 314 I CB 2.223 40.182 38.000 -0.069 0.000 1.266 314 I HN 0.244 nan 8.210 nan 0.000 0.434 315 V N 7.207 127.063 119.914 -0.097 0.000 2.357 315 V HA 0.495 4.615 4.120 -0.000 0.000 0.284 315 V C -0.074 175.833 176.094 -0.312 0.000 1.018 315 V CA -0.465 61.724 62.300 -0.186 0.000 0.841 315 V CB 1.318 33.047 31.823 -0.156 0.000 0.991 315 V HN 0.471 nan 8.190 nan 0.000 0.437 316 I N 4.797 125.178 120.570 -0.316 0.000 2.378 316 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 316 I C -0.435 175.460 176.117 -0.369 0.000 0.992 316 I CA -0.539 60.599 61.300 -0.269 0.000 1.154 316 I CB 1.299 39.252 38.000 -0.079 0.000 1.315 316 I HN 0.558 nan 8.210 nan 0.000 0.448 317 H N 6.895 125.974 119.070 0.016 0.000 2.641 317 H HA 0.292 4.848 4.556 -0.000 0.000 0.295 317 H C 0.065 175.400 175.328 0.012 0.000 1.070 317 H CA -0.628 55.427 56.048 0.011 0.000 1.257 317 H CB 0.996 30.762 29.762 0.007 0.000 1.393 317 H HN 0.568 nan 8.280 nan 0.000 0.464 318 R N 1.499 122.050 120.500 0.085 0.000 2.535 318 R HA 0.267 4.607 4.340 -0.000 0.000 0.323 318 R C 1.134 177.459 176.300 0.041 0.000 0.979 318 R CA -0.120 56.011 56.100 0.051 0.000 1.120 318 R CB -0.070 30.244 30.300 0.024 0.000 1.306 318 R HN 0.672 nan 8.270 nan 0.000 0.540 319 G N 0.926 109.757 108.800 0.052 0.000 2.622 319 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.307 319 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.307 319 G C 0.199 175.111 174.900 0.019 0.000 1.226 319 G CA 0.540 45.659 45.100 0.033 0.000 0.997 319 G HN 0.332 nan 8.290 nan 0.000 0.551 320 S N 1.379 117.086 115.700 0.012 0.000 2.457 320 S HA 0.569 5.039 4.470 -0.000 0.000 0.237 320 S C 0.392 174.992 174.600 -0.000 0.000 1.213 320 S CA 0.641 58.843 58.200 0.004 0.000 1.218 320 S CB 0.375 63.576 63.200 0.002 0.000 0.922 320 S HN 1.257 nan 8.310 nan 0.000 0.488 321 T N -1.738 112.817 114.554 0.001 0.000 2.942 321 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 321 T C 0.578 175.269 174.700 -0.015 0.000 1.044 321 T CA -0.760 61.338 62.100 -0.003 0.000 1.023 321 T CB 1.379 70.251 68.868 0.005 0.000 1.123 321 T HN 0.165 nan 8.240 nan 0.000 0.512 322 G N 0.056 108.842 108.800 -0.023 0.000 2.594 322 G HA2 0.401 4.361 3.960 -0.000 0.000 0.243 322 G HA3 0.401 4.361 3.960 -0.000 0.000 0.243 322 G C 0.707 175.579 174.900 -0.048 0.000 1.229 322 G CA -0.775 44.295 45.100 -0.049 0.000 0.843 322 G HN 0.812 nan 8.290 nan 0.000 0.578 323 L N 1.134 122.293 121.223 -0.106 0.000 2.291 323 L HA 0.141 4.481 4.340 -0.000 0.000 0.214 323 L C 2.165 179.035 176.870 -0.000 0.000 1.120 323 L CA 1.019 55.815 54.840 -0.073 0.000 0.799 323 L CB -0.243 41.699 42.059 -0.195 0.000 0.925 323 L HN 0.935 nan 8.230 nan 0.000 0.446 324 G N 0.330 109.103 108.800 -0.046 0.000 2.204 324 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 324 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 324 G C -0.106 174.912 174.900 0.197 0.000 1.062 324 G CA 0.231 45.372 45.100 0.069 0.000 0.798 324 G HN 0.345 nan 8.290 nan 0.000 0.496 325 F N -1.785 118.211 119.950 0.078 0.000 2.662 325 F HA 0.817 5.344 4.527 -0.000 0.000 0.312 325 F C -0.715 175.163 175.800 0.130 0.000 1.113 325 F CA -2.097 55.971 58.000 0.113 0.000 0.951 325 F CB 0.766 39.794 39.000 0.046 0.000 1.344 325 F HN -0.039 nan 8.300 nan 0.000 0.462 326 N N 1.558 120.519 118.700 0.435 0.000 2.404 326 N HA 0.721 5.461 4.740 -0.000 0.000 0.297 326 N C -1.051 174.682 175.510 0.371 0.000 1.163 326 N CA -0.569 52.649 53.050 0.280 0.000 0.864 326 N CB 2.328 40.950 38.487 0.225 0.000 1.247 326 N HN 0.874 nan 8.380 nan 0.000 0.510 327 I N -2.292 118.427 120.570 0.249 0.000 2.646 327 I HA 0.794 4.963 4.170 -0.000 0.000 0.299 327 I C -0.226 176.038 176.117 0.246 0.000 1.036 327 I CA -1.201 60.236 61.300 0.229 0.000 1.074 327 I CB 1.965 40.032 38.000 0.111 0.000 1.258 327 I HN 0.223 nan 8.210 nan 0.000 0.430 328 V N 1.388 121.405 119.914 0.172 0.000 3.001 328 V HA 1.099 5.219 4.120 -0.000 0.000 0.314 328 V C 0.214 176.285 176.094 -0.038 0.000 1.099 328 V CA 0.198 62.519 62.300 0.036 0.000 0.989 328 V CB 0.715 32.400 31.823 -0.231 0.000 1.040 328 V HN 1.701 nan 8.190 nan 0.000 0.434 329 G N 0.631 109.404 108.800 -0.044 0.000 2.447 329 G HA2 0.464 4.424 3.960 -0.000 0.000 0.220 329 G HA3 0.464 4.424 3.960 -0.000 0.000 0.220 329 G C 0.687 175.748 174.900 0.269 0.000 1.261 329 G CA 0.401 45.570 45.100 0.114 0.000 1.000 329 G HN 2.682 nan 8.290 nan 0.000 0.515 330 G N -1.317 107.624 108.800 0.235 0.000 2.213 330 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.226 330 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.226 330 G C 0.163 175.160 174.900 0.161 0.000 0.992 330 G CA 1.125 46.332 45.100 0.179 0.000 0.632 330 G HN 1.165 nan 8.290 nan 0.000 0.511 331 E N 1.230 121.538 120.200 0.180 0.000 2.223 331 E HA 0.430 4.780 4.350 -0.000 0.000 0.282 331 E C 0.809 177.477 176.600 0.113 0.000 1.046 331 E CA 0.615 57.094 56.400 0.131 0.000 0.857 331 E CB 0.349 30.123 29.700 0.124 0.000 1.055 331 E HN 1.014 nan 8.360 nan 0.000 0.409 332 D N 2.808 123.256 120.400 0.081 0.000 2.686 332 D HA -0.187 4.452 4.640 -0.000 0.000 0.235 332 D C 0.913 177.257 176.300 0.073 0.000 1.160 332 D CA 1.069 55.108 54.000 0.065 0.000 0.645 332 D CB -2.147 38.684 40.800 0.052 0.000 1.039 332 D HN 0.990 nan 8.370 nan 0.000 0.423 333 G N -0.798 108.049 108.800 0.080 0.000 2.179 333 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 333 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 333 G C 0.922 175.887 174.900 0.109 0.000 1.010 333 G CA 1.386 46.531 45.100 0.075 0.000 0.736 333 G HN 1.430 nan 8.290 nan 0.000 0.513 334 E N -0.264 120.035 120.200 0.164 0.000 2.265 334 E HA 0.336 4.686 4.350 -0.000 0.000 0.196 334 E C 1.498 178.308 176.600 0.350 0.000 0.996 334 E CA 0.360 56.915 56.400 0.258 0.000 0.832 334 E CB -0.061 29.854 29.700 0.358 0.000 0.756 334 E HN 1.888 nan 8.360 nan 0.000 0.491 335 G N 0.843 109.767 108.800 0.207 0.000 2.570 335 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 335 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 335 G C -1.066 173.771 174.900 -0.104 0.000 1.257 335 G CA -0.691 44.393 45.100 -0.026 0.000 0.846 335 G HN 0.059 nan 8.290 nan 0.000 0.627 336 I N 0.721 121.062 120.570 -0.382 0.000 2.362 336 I HA 0.620 4.790 4.170 -0.000 0.000 0.289 336 I C -0.370 175.449 176.117 -0.497 0.000 0.994 336 I CA -0.667 60.484 61.300 -0.248 0.000 1.158 336 I CB 0.858 38.771 38.000 -0.146 0.000 1.315 336 I HN 0.371 nan 8.210 nan 0.000 0.451 337 F N 5.565 125.515 119.950 0.000 0.000 2.532 337 F HA 0.527 5.054 4.527 -0.000 0.000 0.321 337 F C 0.544 176.372 175.800 0.046 0.000 1.089 337 F CA -0.826 57.196 58.000 0.037 0.000 0.926 337 F CB 1.484 40.566 39.000 0.138 0.000 1.168 337 F HN 0.167 nan 8.300 nan 0.000 0.459 338 I N 2.055 122.713 120.570 0.146 0.000 2.471 338 I HA 0.071 4.241 4.170 -0.000 0.000 0.286 338 I C 0.870 177.036 176.117 0.082 0.000 1.079 338 I CA 0.274 61.609 61.300 0.059 0.000 1.398 338 I CB 1.073 38.957 38.000 -0.193 0.000 1.403 338 I HN 0.819 nan 8.210 nan 0.000 0.530 339 S N 6.103 121.929 115.700 0.210 0.000 2.506 339 S HA 0.203 4.673 4.470 -0.000 0.000 0.219 339 S C 0.000 174.766 174.600 0.277 0.000 1.031 339 S CA -0.223 58.138 58.200 0.269 0.000 0.911 339 S CB 0.375 63.792 63.200 0.361 0.000 0.812 339 S HN 0.526 nan 8.310 nan 0.000 0.497 340 F N 0.715 120.726 119.950 0.101 0.000 2.615 340 F HA 0.641 5.168 4.527 0.000 0.000 0.312 340 F C -2.155 173.714 175.800 0.115 0.000 1.119 340 F CA -1.176 56.878 58.000 0.090 0.000 0.979 340 F CB 1.336 40.395 39.000 0.098 0.000 1.266 340 F HN -0.017 nan 8.300 nan 0.000 0.444 341 I N 6.672 126.953 120.570 -0.482 0.000 2.418 341 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 341 I C -1.064 174.700 176.117 -0.588 0.000 1.008 341 I CA -1.139 59.986 61.300 -0.291 0.000 1.104 341 I CB 1.796 39.678 38.000 -0.197 0.000 1.264 341 I HN 0.469 nan 8.210 nan 0.000 0.438 342 L N 6.623 127.748 121.223 -0.163 0.000 2.410 342 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 342 L C 0.629 177.464 176.870 -0.059 0.000 1.144 342 L CA 0.290 55.118 54.840 -0.021 0.000 0.863 342 L CB 0.797 42.970 42.059 0.191 0.000 1.140 342 L HN 0.718 nan 8.230 nan 0.000 0.463 343 A N 4.235 127.018 122.820 -0.062 0.000 2.524 343 A HA 0.460 4.780 4.320 -0.000 0.000 0.250 343 A C 1.356 178.942 177.584 0.003 0.000 1.078 343 A CA 0.429 52.444 52.037 -0.036 0.000 0.761 343 A CB -0.692 18.294 19.000 -0.023 0.000 1.012 343 A HN 1.806 nan 8.150 nan 0.000 0.500 344 G N 1.765 110.563 108.800 -0.003 0.000 2.176 344 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.253 344 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.253 344 G C 0.909 175.820 174.900 0.019 0.000 0.979 344 G CA 0.550 45.655 45.100 0.009 0.000 0.641 344 G HN 1.878 nan 8.290 nan 0.000 0.530 345 G N 0.047 108.863 108.800 0.026 0.000 2.580 345 G HA2 0.564 4.524 3.960 -0.000 0.000 0.278 345 G HA3 0.564 4.524 3.960 -0.000 0.000 0.278 345 G C -0.582 174.341 174.900 0.038 0.000 1.212 345 G CA -0.239 44.884 45.100 0.039 0.000 0.939 345 G HN 0.088 nan 8.290 nan 0.000 0.513 346 P HA -0.108 nan 4.420 nan 0.000 0.215 346 P C 2.136 179.468 177.300 0.053 0.000 1.153 346 P CA 2.138 65.264 63.100 0.045 0.000 0.853 346 P CB 0.152 31.878 31.700 0.044 0.000 0.788 347 A N -0.111 122.769 122.820 0.100 0.000 1.908 347 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 347 A C 2.243 179.836 177.584 0.015 0.000 1.181 347 A CA 2.277 54.372 52.037 0.096 0.000 0.627 347 A CB -1.659 17.484 19.000 0.237 0.000 0.818 347 A HN 0.152 nan 8.150 nan 0.000 0.445 348 D N 0.127 120.533 120.400 0.010 0.000 2.092 348 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 348 D C 1.842 178.129 176.300 -0.022 0.000 0.994 348 D CA 1.422 55.406 54.000 -0.027 0.000 0.828 348 D CB -0.302 40.480 40.800 -0.030 0.000 0.963 348 D HN 0.391 nan 8.370 nan 0.000 0.450 349 L N 0.551 121.772 121.223 -0.004 0.000 2.127 349 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 349 L C 2.613 179.480 176.870 -0.006 0.000 1.089 349 L CA 1.366 56.205 54.840 -0.002 0.000 0.757 349 L CB -0.941 41.125 42.059 0.011 0.000 0.899 349 L HN 0.186 nan 8.230 nan 0.000 0.434 350 S N 0.170 115.864 115.700 -0.010 0.000 2.400 350 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 350 S C 1.786 176.367 174.600 -0.033 0.000 1.025 350 S CA 1.093 59.280 58.200 -0.022 0.000 0.993 350 S CB -0.623 62.557 63.200 -0.034 0.000 0.808 350 S HN 0.593 nan 8.310 nan 0.000 0.478 351 G N 0.805 109.579 108.800 -0.042 0.000 2.166 351 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 351 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 351 G C 0.338 175.198 174.900 -0.067 0.000 0.986 351 G CA 0.636 45.705 45.100 -0.053 0.000 0.683 351 G HN 0.673 nan 8.290 nan 0.000 0.527 352 E N -0.958 119.197 120.200 -0.075 0.000 2.676 352 E HA 0.409 4.759 4.350 -0.000 0.000 0.222 352 E C 0.471 177.006 176.600 -0.109 0.000 0.968 352 E CA -0.199 56.151 56.400 -0.084 0.000 1.090 352 E CB 0.772 30.432 29.700 -0.068 0.000 1.066 352 E HN 0.476 nan 8.360 nan 0.000 0.496 353 L N 1.461 122.606 121.223 -0.130 0.000 2.354 353 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 353 L C -0.289 176.479 176.870 -0.169 0.000 1.008 353 L CA -1.087 53.650 54.840 -0.172 0.000 0.819 353 L CB 1.856 43.765 42.059 -0.250 0.000 1.339 353 L HN -0.014 nan 8.230 nan 0.000 0.420 354 R N 0.453 120.853 120.500 -0.167 0.000 2.774 354 R HA 0.458 4.798 4.340 -0.000 0.000 0.272 354 R C -1.178 175.044 176.300 -0.131 0.000 1.000 354 R CA -1.114 54.895 56.100 -0.152 0.000 0.906 354 R CB 1.688 31.884 30.300 -0.172 0.000 1.227 354 R HN 0.384 nan 8.270 nan 0.000 0.468 355 K N 0.493 120.804 120.400 -0.147 0.000 2.511 355 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 355 K C 0.545 176.999 176.600 -0.242 0.000 1.008 355 K CA 1.949 58.094 56.287 -0.237 0.000 1.050 355 K CB 0.027 32.381 32.500 -0.245 0.000 0.889 355 K HN 0.887 nan 8.250 nan 0.000 0.484 356 G N 3.086 111.621 108.800 -0.441 0.000 2.176 356 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.232 356 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.232 356 G C -0.443 174.536 174.900 0.133 0.000 0.986 356 G CA 0.054 45.003 45.100 -0.250 0.000 0.643 356 G HN 0.721 nan 8.290 nan 0.000 0.522 357 D N 1.006 121.500 120.400 0.157 0.000 2.390 357 D HA 0.344 4.984 4.640 -0.000 0.000 0.249 357 D C 0.651 177.012 176.300 0.102 0.000 1.144 357 D CA 0.292 54.382 54.000 0.149 0.000 0.880 357 D CB 0.988 41.794 40.800 0.010 0.000 1.182 357 D HN 0.518 nan 8.370 nan 0.000 0.451 358 Q N 2.321 122.143 119.800 0.036 0.000 2.288 358 Q HA 0.200 4.539 4.340 -0.000 0.000 0.254 358 Q C -0.445 175.438 176.000 -0.194 0.000 0.932 358 Q CA -0.686 54.953 55.803 -0.274 0.000 0.902 358 Q CB 0.797 29.331 28.738 -0.341 0.000 1.203 358 Q HN 0.353 nan 8.270 nan 0.000 0.415 359 I N 6.705 127.140 120.570 -0.226 0.000 2.308 359 I HA -0.038 4.132 4.170 -0.000 0.000 0.293 359 I C 0.926 176.966 176.117 -0.128 0.000 1.078 359 I CA 0.408 61.627 61.300 -0.137 0.000 1.292 359 I CB 0.306 38.257 38.000 -0.081 0.000 1.423 359 I HN 0.845 nan 8.210 nan 0.000 0.493 360 L N 4.519 125.687 121.223 -0.090 0.000 2.162 360 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 360 L C 0.856 177.697 176.870 -0.049 0.000 1.086 360 L CA 0.722 55.521 54.840 -0.069 0.000 0.778 360 L CB -0.244 41.787 42.059 -0.047 0.000 0.928 360 L HN 0.765 nan 8.230 nan 0.000 0.446 361 S N -1.833 113.844 115.700 -0.039 0.000 2.565 361 S HA 0.537 5.007 4.470 -0.000 0.000 0.269 361 S C -1.139 173.451 174.600 -0.017 0.000 1.153 361 S CA -0.797 57.388 58.200 -0.026 0.000 0.835 361 S CB 2.530 65.718 63.200 -0.020 0.000 1.122 361 S HN -0.170 nan 8.310 nan 0.000 0.462 362 V N 2.090 121.997 119.914 -0.010 0.000 2.525 362 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 362 V C -0.726 175.366 176.094 -0.004 0.000 1.034 362 V CA -0.425 61.873 62.300 -0.002 0.000 0.863 362 V CB 0.782 32.610 31.823 0.008 0.000 0.999 362 V HN 1.054 nan 8.190 nan 0.000 0.423 363 N N 4.888 123.586 118.700 -0.004 0.000 2.721 363 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 363 N C 1.097 176.605 175.510 -0.003 0.000 1.072 363 N CA 1.982 55.030 53.050 -0.003 0.000 0.710 363 N CB -1.290 37.197 38.487 -0.000 0.000 0.993 363 N HN 1.822 nan 8.380 nan 0.000 0.547 364 G N -3.082 105.715 108.800 -0.005 0.000 2.179 364 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 364 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 364 G C 0.048 174.944 174.900 -0.006 0.000 0.977 364 G CA 0.291 45.388 45.100 -0.005 0.000 0.641 364 G HN 0.565 nan 8.290 nan 0.000 0.533 365 V N 1.842 121.751 119.914 -0.007 0.000 2.427 365 V HA 0.398 4.518 4.120 -0.000 0.000 0.268 365 V C 0.479 176.566 176.094 -0.013 0.000 1.046 365 V CA -0.349 61.945 62.300 -0.009 0.000 0.970 365 V CB 1.475 33.292 31.823 -0.009 0.000 1.001 365 V HN 0.381 nan 8.190 nan 0.000 0.476 366 D N 4.780 125.172 120.400 -0.012 0.000 2.358 366 D HA 0.130 4.770 4.640 -0.000 0.000 0.258 366 D C 0.544 176.832 176.300 -0.020 0.000 1.223 366 D CA 0.215 54.206 54.000 -0.016 0.000 0.886 366 D CB 0.903 41.696 40.800 -0.011 0.000 1.120 366 D HN 0.481 nan 8.370 nan 0.000 0.482 367 L N 3.909 125.114 121.223 -0.030 0.000 2.769 367 L HA 0.251 4.591 4.340 -0.000 0.000 0.240 367 L C 2.136 178.975 176.870 -0.051 0.000 1.163 367 L CA -0.328 54.489 54.840 -0.039 0.000 0.962 367 L CB 0.079 42.109 42.059 -0.048 0.000 1.258 367 L HN 0.307 nan 8.230 nan 0.000 0.513 368 R N 0.706 121.179 120.500 -0.045 0.000 2.117 368 R HA -0.104 4.235 4.340 -0.000 0.000 0.243 368 R C 0.948 177.234 176.300 -0.024 0.000 1.143 368 R CA 1.226 57.297 56.100 -0.047 0.000 0.968 368 R CB -0.054 30.230 30.300 -0.028 0.000 0.863 368 R HN 0.403 nan 8.270 nan 0.000 0.444 369 N N -0.268 118.427 118.700 -0.008 0.000 2.235 369 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 369 N C -0.693 174.826 175.510 0.014 0.000 1.177 369 N CA -0.012 53.045 53.050 0.011 0.000 0.874 369 N CB 1.246 39.741 38.487 0.013 0.000 1.097 369 N HN 0.093 nan 8.380 nan 0.000 0.518 370 A N 1.195 124.016 122.820 0.001 0.000 2.425 370 A HA 0.348 4.668 4.320 -0.000 0.000 0.242 370 A C 0.944 178.543 177.584 0.025 0.000 1.077 370 A CA -0.263 51.776 52.037 0.003 0.000 0.781 370 A CB 0.299 19.288 19.000 -0.018 0.000 1.020 370 A HN 0.277 nan 8.150 nan 0.000 0.494 371 S N 0.147 115.866 115.700 0.031 0.000 2.600 371 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 371 S C 0.913 175.552 174.600 0.063 0.000 1.325 371 S CA 0.612 58.848 58.200 0.061 0.000 1.002 371 S CB 0.316 63.550 63.200 0.057 0.000 0.921 371 S HN 0.877 nan 8.310 nan 0.000 0.554 372 H N 0.540 119.625 119.070 0.026 0.000 2.290 372 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 372 H C 2.074 177.409 175.328 0.012 0.000 1.087 372 H CA 2.437 58.498 56.048 0.021 0.000 1.291 372 H CB -0.088 29.689 29.762 0.026 0.000 1.369 372 H HN 0.878 nan 8.280 nan 0.000 0.492 373 E N -0.596 119.676 120.200 0.120 0.000 2.072 373 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 373 E C 1.979 178.573 176.600 -0.009 0.000 0.985 373 E CA 0.904 57.339 56.400 0.059 0.000 0.801 373 E CB 0.181 29.927 29.700 0.076 0.000 0.750 373 E HN 0.544 nan 8.360 nan 0.000 0.452 374 Q N -0.176 119.621 119.800 -0.005 0.000 2.172 374 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 374 Q C 2.025 178.000 176.000 -0.042 0.000 0.964 374 Q CA 1.039 56.832 55.803 -0.016 0.000 0.855 374 Q CB -0.201 28.535 28.738 -0.004 0.000 0.918 374 Q HN 0.304 nan 8.270 nan 0.000 0.444 375 A N 1.349 124.128 122.820 -0.068 0.000 1.865 375 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 375 A C 2.351 179.869 177.584 -0.110 0.000 1.191 375 A CA 2.170 54.152 52.037 -0.092 0.000 0.623 375 A CB -0.806 18.118 19.000 -0.127 0.000 0.826 375 A HN 0.367 nan 8.150 nan 0.000 0.444 376 A N -0.263 122.461 122.820 -0.160 0.000 1.908 376 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 376 A C 2.150 179.682 177.584 -0.086 0.000 1.181 376 A CA 1.612 53.563 52.037 -0.143 0.000 0.627 376 A CB -0.632 18.279 19.000 -0.148 0.000 0.818 376 A HN 0.517 nan 8.150 nan 0.000 0.445 377 I N -0.396 120.138 120.570 -0.060 0.000 2.226 377 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 377 I C 2.974 179.067 176.117 -0.039 0.000 1.100 377 I CA 0.991 62.267 61.300 -0.040 0.000 1.374 377 I CB -0.330 37.655 38.000 -0.024 0.000 1.057 377 I HN 0.374 nan 8.210 nan 0.000 0.413 378 A N 0.937 123.734 122.820 -0.039 0.000 1.902 378 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 378 A C 2.278 179.843 177.584 -0.032 0.000 1.181 378 A CA 1.444 53.464 52.037 -0.030 0.000 0.623 378 A CB -0.816 18.169 19.000 -0.026 0.000 0.818 378 A HN 0.363 nan 8.150 nan 0.000 0.443 379 L N -0.794 120.401 121.223 -0.046 0.000 2.017 379 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 379 L C 2.527 179.356 176.870 -0.068 0.000 1.073 379 L CA 1.804 56.611 54.840 -0.054 0.000 0.745 379 L CB -0.379 41.627 42.059 -0.088 0.000 0.894 379 L HN 0.306 nan 8.230 nan 0.000 0.432 380 K N -0.311 120.044 120.400 -0.075 0.000 2.283 380 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 380 K C 1.162 177.737 176.600 -0.041 0.000 1.048 380 K CA 0.790 57.037 56.287 -0.066 0.000 0.948 380 K CB -0.044 32.418 32.500 -0.063 0.000 0.742 380 K HN 0.322 nan 8.250 nan 0.000 0.458 381 N N 0.039 118.720 118.700 -0.033 0.000 2.203 381 N HA 0.097 4.836 4.740 -0.000 0.000 0.207 381 N C 0.880 176.381 175.510 -0.015 0.000 1.130 381 N CA 0.110 53.147 53.050 -0.021 0.000 0.861 381 N CB 0.972 39.449 38.487 -0.018 0.000 1.005 381 N HN 0.087 nan 8.380 nan 0.000 0.507 382 A N 0.901 123.711 122.820 -0.016 0.000 2.067 382 A HA 0.289 4.609 4.320 -0.000 0.000 0.219 382 A C 1.272 178.855 177.584 -0.002 0.000 1.158 382 A CA 1.306 53.338 52.037 -0.008 0.000 0.661 382 A CB -0.294 18.701 19.000 -0.008 0.000 0.801 382 A HN 0.378 nan 8.150 nan 0.000 0.452 383 G N -2.190 106.610 108.800 -0.001 0.000 2.549 383 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.404 383 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.404 383 G C 0.134 175.043 174.900 0.015 0.000 1.292 383 G CA 0.110 45.214 45.100 0.007 0.000 0.935 383 G HN 0.245 nan 8.290 nan 0.000 0.512 384 Q N -0.790 119.026 119.800 0.028 0.000 2.123 384 Q HA 0.111 4.451 4.340 -0.000 0.000 0.199 384 Q C 1.109 177.152 176.000 0.071 0.000 0.966 384 Q CA 1.626 57.455 55.803 0.044 0.000 0.845 384 Q CB 0.103 28.868 28.738 0.045 0.000 0.907 384 Q HN 0.487 nan 8.270 nan 0.000 0.439 385 T N 1.083 115.686 114.554 0.082 0.000 2.758 385 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 385 T C -0.901 173.805 174.700 0.009 0.000 0.981 385 T CA -0.417 61.740 62.100 0.095 0.000 0.965 385 T CB 1.513 70.491 68.868 0.184 0.000 0.927 385 T HN -0.179 nan 8.240 nan 0.000 0.448 386 V N 4.206 124.088 119.914 -0.053 0.000 2.378 386 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 386 V C 0.275 176.334 176.094 -0.058 0.000 1.016 386 V CA -0.795 61.485 62.300 -0.034 0.000 0.840 386 V CB 1.613 33.429 31.823 -0.011 0.000 0.994 386 V HN 0.896 nan 8.190 nan 0.000 0.431 387 T N 6.837 121.371 114.554 -0.034 0.000 2.781 387 T HA 0.592 4.942 4.350 -0.000 0.000 0.305 387 T C -0.121 174.565 174.700 -0.022 0.000 1.001 387 T CA 0.042 62.120 62.100 -0.036 0.000 0.950 387 T CB 0.271 69.127 68.868 -0.020 0.000 0.955 387 T HN 0.380 nan 8.240 nan 0.000 0.471 388 I N 4.325 124.879 120.570 -0.027 0.000 2.359 388 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 388 I C -0.253 175.844 176.117 -0.033 0.000 0.987 388 I CA -0.971 60.315 61.300 -0.023 0.000 1.225 388 I CB 1.315 39.300 38.000 -0.025 0.000 1.366 388 I HN 0.331 nan 8.210 nan 0.000 0.466 389 I N 5.709 126.261 120.570 -0.031 0.000 2.315 389 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 389 I C 0.376 176.467 176.117 -0.043 0.000 1.006 389 I CA -0.224 61.057 61.300 -0.032 0.000 1.265 389 I CB 0.936 38.922 38.000 -0.024 0.000 1.387 389 I HN 0.551 nan 8.210 nan 0.000 0.475 390 A N 6.435 129.229 122.820 -0.043 0.000 2.380 390 A HA 0.805 5.125 4.320 -0.000 0.000 0.315 390 A C -0.699 176.877 177.584 -0.013 0.000 1.101 390 A CA -0.571 51.438 52.037 -0.047 0.000 0.771 390 A CB 2.267 21.225 19.000 -0.070 0.000 1.287 390 A HN 0.702 nan 8.150 nan 0.000 0.436 391 Q N 0.404 120.210 119.800 0.009 0.000 2.268 391 Q HA 0.399 4.739 4.340 -0.000 0.000 0.266 391 Q C -2.195 173.883 176.000 0.130 0.000 1.006 391 Q CA -0.620 55.219 55.803 0.060 0.000 0.824 391 Q CB 1.810 30.571 28.738 0.037 0.000 1.306 391 Q HN 0.768 nan 8.270 nan 0.000 0.424 392 Y N 3.966 124.276 120.300 0.016 0.000 2.436 392 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 392 Y C -0.810 175.141 175.900 0.085 0.000 1.049 392 Y CA 0.268 58.391 58.100 0.038 0.000 1.294 392 Y CB 0.638 39.103 38.460 0.009 0.000 1.179 392 Y HN 0.390 nan 8.280 nan 0.000 0.520 393 K N 9.113 129.385 120.400 -0.214 0.000 3.029 393 K HA 0.201 4.521 4.320 -0.000 0.000 0.169 393 K C -2.366 174.105 176.600 -0.215 0.000 1.090 393 K CA -1.470 54.756 56.287 -0.102 0.000 0.883 393 K CB 1.222 33.857 32.500 0.225 0.000 1.080 393 K HN 0.444 nan 8.250 nan 0.000 0.613 394 P HA -0.114 nan 4.420 nan 0.000 0.219 394 P C 0.625 177.866 177.300 -0.099 0.000 1.150 394 P CA 1.160 64.055 63.100 -0.342 0.000 0.814 394 P CB 0.652 32.077 31.700 -0.460 0.000 0.787 395 E N 0.657 120.796 120.200 -0.101 0.000 2.047 395 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 395 E C 2.108 178.649 176.600 -0.098 0.000 0.987 395 E CA 1.317 57.675 56.400 -0.071 0.000 0.799 395 E CB -0.717 28.951 29.700 -0.054 0.000 0.752 395 E HN 0.323 nan 8.360 nan 0.000 0.449 396 E N -0.433 119.710 120.200 -0.096 0.000 2.077 396 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 396 E C 1.795 178.192 176.600 -0.339 0.000 0.989 396 E CA 1.070 57.367 56.400 -0.171 0.000 0.800 396 E CB -0.267 29.421 29.700 -0.020 0.000 0.746 396 E HN 0.337 nan 8.360 nan 0.000 0.452 397 Y N 1.263 121.318 120.300 -0.407 0.000 2.181 397 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 397 Y C 2.380 178.244 175.900 -0.060 0.000 1.146 397 Y CA 1.689 59.600 58.100 -0.315 0.000 1.164 397 Y CB -0.438 37.902 38.460 -0.200 0.000 0.982 397 Y HN 0.096 nan 8.280 nan 0.000 0.515 398 S N 0.960 116.586 115.700 -0.123 0.000 2.440 398 S HA -0.285 4.185 4.470 -0.000 0.000 0.238 398 S C 2.060 176.516 174.600 -0.240 0.000 1.010 398 S CA 1.181 59.308 58.200 -0.122 0.000 0.972 398 S CB -0.800 62.388 63.200 -0.020 0.000 0.774 398 S HN 0.718 nan 8.310 nan 0.000 0.501 399 R N -0.028 120.273 120.500 -0.332 0.000 2.237 399 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 399 R C 1.268 177.275 176.300 -0.488 0.000 1.080 399 R CA 1.128 56.985 56.100 -0.405 0.000 0.995 399 R CB -0.519 29.502 30.300 -0.464 0.000 0.875 399 R HN 0.482 nan 8.270 nan 0.000 0.462 400 F N 0.872 120.575 119.950 -0.410 0.000 2.387 400 F HA 0.193 4.720 4.527 -0.000 0.000 0.294 400 F C 1.007 176.632 175.800 -0.292 0.000 1.093 400 F CA 0.328 58.113 58.000 -0.359 0.000 1.420 400 F CB 0.132 38.853 39.000 -0.465 0.000 1.086 400 F HN 0.069 nan 8.300 nan 0.000 0.531 401 E N 1.111 121.206 120.200 -0.174 0.000 2.156 401 E HA 0.510 4.860 4.350 -0.000 0.000 0.279 401 E C -0.385 176.192 176.600 -0.038 0.000 0.965 401 E CA -0.769 55.587 56.400 -0.073 0.000 0.789 401 E CB 1.138 30.828 29.700 -0.018 0.000 1.098 401 E HN 0.118 nan 8.360 nan 0.000 0.397 402 A N 4.793 127.608 122.820 -0.009 0.000 2.565 402 A HA -0.028 4.292 4.320 -0.000 0.000 0.237 402 A C 0.440 178.026 177.584 0.004 0.000 1.053 402 A CA 0.233 52.265 52.037 -0.008 0.000 0.755 402 A CB -0.032 18.969 19.000 0.002 0.000 0.980 402 A HN 0.992 nan 8.150 nan 0.000 0.506 403 N N -0.684 118.012 118.700 -0.006 0.000 2.714 403 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 403 N C 0.123 175.641 175.510 0.013 0.000 1.117 403 N CA 1.398 54.450 53.050 0.003 0.000 0.719 403 N CB -1.753 36.741 38.487 0.011 0.000 1.081 403 N HN 1.144 nan 8.380 nan 0.000 0.557 404 S N -0.109 115.597 115.700 0.010 0.000 2.608 404 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 404 S C 0.296 174.906 174.600 0.015 0.000 1.146 404 S CA -0.706 57.514 58.200 0.033 0.000 1.043 404 S CB 2.942 66.181 63.200 0.066 0.000 1.037 404 S HN 0.482 nan 8.310 nan 0.000 0.520 405 R N -0.252 120.268 120.500 0.032 0.000 2.752 405 R HA 0.727 5.067 4.340 -0.000 0.000 0.271 405 R C -2.066 174.256 176.300 0.036 0.000 1.026 405 R CA -1.159 54.953 56.100 0.020 0.000 0.901 405 R CB 0.956 31.263 30.300 0.011 0.000 1.243 405 R HN 0.439 nan 8.270 nan 0.000 0.463 406 V N 2.094 122.023 119.914 0.025 0.000 2.417 406 V HA 0.202 4.322 4.120 -0.000 0.000 0.291 406 V C -0.277 175.837 176.094 0.034 0.000 1.024 406 V CA -0.633 61.688 62.300 0.036 0.000 0.861 406 V CB 1.236 33.070 31.823 0.019 0.000 0.985 406 V HN 0.921 nan 8.190 nan 0.000 0.436 407 D N 3.430 123.856 120.400 0.044 0.000 2.447 407 D HA 0.101 4.741 4.640 -0.000 0.000 0.265 407 D C 1.447 177.770 176.300 0.037 0.000 1.250 407 D CA 0.175 54.197 54.000 0.036 0.000 1.046 407 D CB 0.677 41.498 40.800 0.035 0.000 1.095 407 D HN 0.437 nan 8.370 nan 0.000 0.555 408 S N -1.007 114.711 115.700 0.030 0.000 2.419 408 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 408 S C 1.725 176.346 174.600 0.035 0.000 1.016 408 S CA 1.096 59.313 58.200 0.028 0.000 0.974 408 S CB -0.952 62.260 63.200 0.020 0.000 0.786 408 S HN 0.604 nan 8.310 nan 0.000 0.492 409 S N 0.235 115.959 115.700 0.039 0.000 2.593 409 S HA 0.469 4.939 4.470 -0.000 0.000 0.217 409 S C 1.531 176.178 174.600 0.078 0.000 0.966 409 S CA 0.387 58.613 58.200 0.044 0.000 0.914 409 S CB -0.459 62.758 63.200 0.029 0.000 0.776 409 S HN 1.429 nan 8.310 nan 0.000 0.523 410 G N 1.205 110.064 108.800 0.099 0.000 2.176 410 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 410 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 410 G C 0.105 175.150 174.900 0.241 0.000 0.979 410 G CA -0.156 45.049 45.100 0.174 0.000 0.641 410 G HN 0.588 nan 8.290 nan 0.000 0.530 411 R N -0.223 120.367 120.500 0.150 0.000 2.490 411 R HA 0.531 4.871 4.340 -0.000 0.000 0.280 411 R C 0.507 176.884 176.300 0.128 0.000 1.077 411 R CA -0.374 55.812 56.100 0.143 0.000 1.065 411 R CB 0.737 31.080 30.300 0.070 0.000 1.003 411 R HN 0.298 nan 8.270 nan 0.000 0.470 412 I N 3.011 123.667 120.570 0.143 0.000 2.337 412 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 412 I C -0.249 175.924 176.117 0.093 0.000 1.046 412 I CA -0.324 61.049 61.300 0.122 0.000 1.324 412 I CB 1.133 39.224 38.000 0.152 0.000 1.409 412 I HN 0.180 nan 8.210 nan 0.000 0.494 413 V N 5.422 125.382 119.914 0.077 0.000 2.513 413 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 413 V C 0.094 176.224 176.094 0.061 0.000 1.035 413 V CA -0.432 61.904 62.300 0.060 0.000 0.889 413 V CB 1.956 33.805 31.823 0.043 0.000 0.988 413 V HN 0.687 nan 8.190 nan 0.000 0.440 414 T N 3.848 118.437 114.554 0.059 0.000 2.786 414 T HA 0.372 4.722 4.350 -0.000 0.000 0.283 414 T C -0.492 174.232 174.700 0.040 0.000 0.992 414 T CA -0.540 61.594 62.100 0.055 0.000 0.954 414 T CB 0.911 69.822 68.868 0.072 0.000 0.934 414 T HN 0.647 nan 8.240 nan 0.000 0.440 415 D N 0.000 120.418 120.400 0.030 0.000 6.856 415 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 415 D CA 0.000 54.014 54.000 0.023 0.000 0.868 415 D CB 0.000 40.810 40.800 0.016 0.000 0.688 415 D HN 0.000 nan 8.370 nan 0.000 0.683