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 1be9_1_A DATA FIRST_RESID 301 DATA SEQUENCE FLGEEDIPRE PRRIVIHRGS TGLGFNIIGG EDGEGIFISF ILAGGPADLS DATA SEQUENCE GELRKGDQIL SVNGVDLRNA SHEQAAIALK NAGQTVTIIA QYKPEEYSRF DATA SEQUENCE EANSRVNSSG RIVTN 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 0.000 175.792 175.800 -0.014 0.000 0.967 301 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 301 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 302 L N 1.720 122.932 121.223 -0.018 0.000 2.021 302 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 302 L C 2.729 179.585 176.870 -0.025 0.000 1.074 302 L CA 1.974 56.799 54.840 -0.024 0.000 0.760 302 L CB -1.213 40.827 42.059 -0.032 0.000 0.889 302 L HN 0.836 nan 8.230 nan 0.000 0.433 303 G N -0.366 108.420 108.800 -0.022 0.000 2.621 303 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 303 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 303 G C 1.220 176.114 174.900 -0.010 0.000 1.127 303 G CA 0.797 45.886 45.100 -0.019 0.000 0.747 303 G HN 0.570 nan 8.290 nan 0.000 0.561 304 E N -0.415 119.780 120.200 -0.009 0.000 2.498 304 E HA 0.104 4.454 4.350 -0.000 0.000 0.203 304 E C 0.162 176.760 176.600 -0.003 0.000 1.013 304 E CA -0.210 56.188 56.400 -0.003 0.000 0.927 304 E CB 0.522 30.221 29.700 -0.002 0.000 1.012 304 E HN 0.539 nan 8.360 nan 0.000 0.482 305 E N 1.843 122.037 120.200 -0.011 0.000 2.301 305 E HA 0.117 4.467 4.350 -0.000 0.000 0.275 305 E C -0.670 175.923 176.600 -0.012 0.000 1.030 305 E CA -0.602 55.790 56.400 -0.012 0.000 0.852 305 E CB 0.864 30.552 29.700 -0.020 0.000 1.060 305 E HN -0.003 nan 8.360 nan 0.000 0.401 306 D N 1.934 122.332 120.400 -0.003 0.000 2.424 306 D HA 0.090 4.730 4.640 -0.000 0.000 0.244 306 D C 0.119 176.410 176.300 -0.015 0.000 1.134 306 D CA 0.205 54.210 54.000 0.008 0.000 0.881 306 D CB 0.669 41.482 40.800 0.021 0.000 1.191 306 D HN 0.280 nan 8.370 nan 0.000 0.445 307 I N 3.445 124.003 120.570 -0.021 0.000 2.471 307 I HA 0.081 4.251 4.170 -0.000 0.000 0.286 307 I C -1.849 174.246 176.117 -0.037 0.000 1.079 307 I CA -1.684 59.547 61.300 -0.116 0.000 1.398 307 I CB 0.386 38.182 38.000 -0.340 0.000 1.403 307 I HN 0.028 nan 8.210 nan 0.000 0.530 308 P HA 0.054 nan 4.420 nan 0.000 0.262 308 P C -0.039 177.297 177.300 0.059 0.000 1.182 308 P CA 0.152 63.249 63.100 -0.004 0.000 0.761 308 P CB 0.438 32.120 31.700 -0.029 0.000 0.795 309 R N 1.024 121.577 120.500 0.088 0.000 2.397 309 R HA 0.066 4.406 4.340 -0.000 0.000 0.241 309 R C 0.805 177.153 176.300 0.080 0.000 0.914 309 R CA -0.038 56.139 56.100 0.128 0.000 1.071 309 R CB 0.330 30.702 30.300 0.120 0.000 1.116 309 R HN 0.632 nan 8.270 nan 0.000 0.524 310 E N 1.629 121.859 120.200 0.049 0.000 2.318 310 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 310 E C -2.398 174.216 176.600 0.024 0.000 1.069 310 E CA -2.357 54.061 56.400 0.030 0.000 0.893 310 E CB 0.634 30.344 29.700 0.017 0.000 1.076 310 E HN -0.226 nan 8.360 nan 0.000 0.414 311 P HA 0.130 nan 4.420 nan 0.000 0.269 311 P C -1.189 176.107 177.300 -0.006 0.000 1.209 311 P CA -0.084 63.018 63.100 0.002 0.000 0.776 311 P CB 0.513 32.211 31.700 -0.003 0.000 0.876 312 R N 0.762 121.252 120.500 -0.015 0.000 2.744 312 R HA 0.546 4.886 4.340 -0.000 0.000 0.279 312 R C -0.174 176.108 176.300 -0.030 0.000 0.977 312 R CA -0.849 55.237 56.100 -0.024 0.000 0.906 312 R CB 2.232 32.513 30.300 -0.032 0.000 1.197 312 R HN 0.363 nan 8.270 nan 0.000 0.463 313 R N 2.421 122.904 120.500 -0.028 0.000 2.346 313 R HA 0.479 4.819 4.340 -0.000 0.000 0.311 313 R C -1.068 175.209 176.300 -0.038 0.000 0.983 313 R CA -0.493 55.588 56.100 -0.030 0.000 0.880 313 R CB 0.681 30.967 30.300 -0.022 0.000 1.100 313 R HN 0.512 nan 8.270 nan 0.000 0.453 314 I N 4.458 125.000 120.570 -0.047 0.000 2.447 314 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 314 I C -0.757 175.317 176.117 -0.072 0.000 1.023 314 I CA -0.638 60.627 61.300 -0.058 0.000 1.083 314 I CB 2.214 40.173 38.000 -0.068 0.000 1.245 314 I HN 0.255 nan 8.210 nan 0.000 0.434 315 V N 7.166 127.022 119.914 -0.096 0.000 2.328 315 V HA 0.459 4.579 4.120 -0.000 0.000 0.278 315 V C 0.107 176.022 176.094 -0.298 0.000 1.021 315 V CA -0.424 61.768 62.300 -0.180 0.000 0.838 315 V CB 1.177 32.902 31.823 -0.164 0.000 0.999 315 V HN 0.476 nan 8.190 nan 0.000 0.447 316 I N 4.914 125.313 120.570 -0.284 0.000 2.354 316 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 316 I C -0.397 175.520 176.117 -0.334 0.000 0.989 316 I CA -0.598 60.559 61.300 -0.238 0.000 1.188 316 I CB 1.322 39.288 38.000 -0.055 0.000 1.342 316 I HN 0.560 nan 8.210 nan 0.000 0.457 317 H N 6.923 126.004 119.070 0.020 0.000 2.685 317 H HA 0.263 4.819 4.556 -0.000 0.000 0.286 317 H C 0.094 175.431 175.328 0.015 0.000 1.102 317 H CA -0.535 55.521 56.048 0.014 0.000 1.254 317 H CB 0.911 30.679 29.762 0.009 0.000 1.397 317 H HN 0.580 nan 8.280 nan 0.000 0.473 318 R N 1.389 121.941 120.500 0.086 0.000 2.508 318 R HA 0.270 4.610 4.340 -0.000 0.000 0.300 318 R C 1.247 177.574 176.300 0.044 0.000 0.970 318 R CA -0.011 56.122 56.100 0.055 0.000 1.102 318 R CB 0.194 30.511 30.300 0.028 0.000 1.246 318 R HN 0.636 nan 8.270 nan 0.000 0.539 319 G N 0.974 109.807 108.800 0.056 0.000 2.660 319 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.321 319 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.321 319 G C 0.414 175.326 174.900 0.021 0.000 1.246 319 G CA 0.666 45.788 45.100 0.036 0.000 1.000 319 G HN 0.335 nan 8.290 nan 0.000 0.550 320 S N 1.465 117.173 115.700 0.013 0.000 2.484 320 S HA 0.568 5.038 4.470 -0.000 0.000 0.242 320 S C 0.379 174.979 174.600 0.000 0.000 1.158 320 S CA 0.720 58.923 58.200 0.004 0.000 1.162 320 S CB 0.072 63.274 63.200 0.003 0.000 0.850 320 S HN 1.221 nan 8.310 nan 0.000 0.477 321 T N -1.922 112.633 114.554 0.001 0.000 2.926 321 T HA 0.776 5.125 4.350 -0.000 0.000 0.289 321 T C 0.570 175.260 174.700 -0.017 0.000 1.054 321 T CA -0.774 61.324 62.100 -0.003 0.000 1.015 321 T CB 1.315 70.187 68.868 0.007 0.000 1.167 321 T HN 0.137 nan 8.240 nan 0.000 0.526 322 G N -0.106 108.679 108.800 -0.026 0.000 2.614 322 G HA2 0.402 4.362 3.960 -0.000 0.000 0.239 322 G HA3 0.402 4.362 3.960 -0.000 0.000 0.239 322 G C 0.678 175.544 174.900 -0.056 0.000 1.240 322 G CA -0.757 44.308 45.100 -0.057 0.000 0.842 322 G HN 0.800 nan 8.290 nan 0.000 0.584 323 L N 0.964 122.111 121.223 -0.127 0.000 2.217 323 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 323 L C 2.120 178.996 176.870 0.011 0.000 1.107 323 L CA 1.095 55.883 54.840 -0.087 0.000 0.783 323 L CB -0.212 41.689 42.059 -0.263 0.000 0.919 323 L HN 0.945 nan 8.230 nan 0.000 0.442 324 G N 0.180 108.953 108.800 -0.045 0.000 2.203 324 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 324 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 324 G C -0.149 174.903 174.900 0.253 0.000 1.058 324 G CA 0.121 45.277 45.100 0.093 0.000 0.781 324 G HN 0.318 nan 8.290 nan 0.000 0.496 325 F N -2.060 117.955 119.950 0.108 0.000 2.668 325 F HA 0.801 5.328 4.527 -0.000 0.000 0.309 325 F C -0.879 175.006 175.800 0.141 0.000 1.117 325 F CA -2.202 55.890 58.000 0.154 0.000 0.951 325 F CB 0.659 39.705 39.000 0.077 0.000 1.323 325 F HN -0.043 nan 8.300 nan 0.000 0.451 326 N N 1.416 120.411 118.700 0.493 0.000 2.417 326 N HA 0.735 5.475 4.740 -0.000 0.000 0.300 326 N C -1.113 174.608 175.510 0.352 0.000 1.102 326 N CA -0.591 52.634 53.050 0.293 0.000 0.886 326 N CB 1.876 40.496 38.487 0.220 0.000 1.203 326 N HN 0.822 nan 8.380 nan 0.000 0.496 327 I N -0.877 119.827 120.570 0.222 0.000 2.646 327 I HA 0.683 4.853 4.170 -0.000 0.000 0.299 327 I C -0.487 175.732 176.117 0.169 0.000 1.036 327 I CA -1.002 60.409 61.300 0.186 0.000 1.074 327 I CB 1.820 39.875 38.000 0.092 0.000 1.258 327 I HN 0.425 nan 8.210 nan 0.000 0.430 328 I N 1.457 122.082 120.570 0.092 0.000 3.042 328 I HA 1.045 5.215 4.170 -0.000 0.000 0.310 328 I C 0.191 176.273 176.117 -0.059 0.000 1.117 328 I CA -0.722 60.571 61.300 -0.012 0.000 1.003 328 I CB 1.857 39.630 38.000 -0.378 0.000 1.228 328 I HN 1.101 nan 8.210 nan 0.000 0.443 329 G N 1.675 110.524 108.800 0.083 0.000 2.582 329 G HA2 0.360 4.320 3.960 -0.000 0.000 0.222 329 G HA3 0.360 4.320 3.960 -0.000 0.000 0.222 329 G C 0.450 175.565 174.900 0.358 0.000 1.311 329 G CA -0.094 45.205 45.100 0.332 0.000 0.915 329 G HN 2.358 nan 8.290 nan 0.000 0.528 330 G N -1.291 107.689 108.800 0.300 0.000 2.159 330 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.227 330 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.227 330 G C 0.027 175.040 174.900 0.188 0.000 0.986 330 G CA 1.222 46.449 45.100 0.212 0.000 0.651 330 G HN 1.151 nan 8.290 nan 0.000 0.523 331 E N 0.658 120.975 120.200 0.196 0.000 2.129 331 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 331 E C 0.523 177.189 176.600 0.109 0.000 0.900 331 E CA 0.340 56.820 56.400 0.133 0.000 0.755 331 E CB 0.772 30.543 29.700 0.117 0.000 1.117 331 E HN 1.015 nan 8.360 nan 0.000 0.410 332 D N 2.751 123.199 120.400 0.081 0.000 2.705 332 D HA -0.172 4.468 4.640 -0.000 0.000 0.240 332 D C 0.935 177.277 176.300 0.070 0.000 1.137 332 D CA 1.192 55.229 54.000 0.061 0.000 0.677 332 D CB -2.046 38.780 40.800 0.043 0.000 1.049 332 D HN 0.941 nan 8.370 nan 0.000 0.427 333 G N -0.258 108.592 108.800 0.084 0.000 4.165 333 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.211 333 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.211 333 G C 1.327 176.310 174.900 0.139 0.000 1.469 333 G CA 0.988 46.142 45.100 0.089 0.000 0.964 333 G HN 1.460 nan 8.290 nan 0.000 0.613 334 E N 1.009 121.312 120.200 0.171 0.000 2.752 334 E HA -0.248 4.102 4.350 -0.000 0.000 0.246 334 E C 1.694 178.565 176.600 0.453 0.000 1.027 334 E CA 3.529 60.108 56.400 0.297 0.000 1.521 334 E CB -1.241 28.681 29.700 0.371 0.000 1.407 334 E HN 2.479 nan 8.360 nan 0.000 0.456 335 G N -1.009 107.992 108.800 0.335 0.000 2.479 335 G HA2 0.006 3.966 3.960 -0.000 0.000 0.686 335 G HA3 0.006 3.966 3.960 -0.000 0.000 0.686 335 G C -0.927 174.035 174.900 0.103 0.000 1.295 335 G CA -0.289 44.889 45.100 0.129 0.000 0.922 335 G HN 0.108 nan 8.290 nan 0.000 0.582 336 I N 0.785 121.228 120.570 -0.212 0.000 2.330 336 I HA 0.605 4.775 4.170 -0.000 0.000 0.289 336 I C -0.365 175.551 176.117 -0.336 0.000 1.001 336 I CA -0.742 60.486 61.300 -0.120 0.000 1.193 336 I CB 0.516 38.465 38.000 -0.085 0.000 1.345 336 I HN 0.349 nan 8.210 nan 0.000 0.461 337 F N 5.634 125.579 119.950 -0.009 0.000 2.538 337 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 337 F C 0.566 176.381 175.800 0.025 0.000 1.066 337 F CA -0.918 57.097 58.000 0.026 0.000 0.946 337 F CB 1.354 40.426 39.000 0.120 0.000 1.199 337 F HN 0.160 nan 8.300 nan 0.000 0.473 338 I N 1.799 122.459 120.570 0.150 0.000 2.396 338 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 338 I C 0.785 176.949 176.117 0.079 0.000 1.056 338 I CA 0.138 61.474 61.300 0.060 0.000 1.365 338 I CB 1.202 39.093 38.000 -0.182 0.000 1.407 338 I HN 0.791 nan 8.210 nan 0.000 0.509 339 S N 6.088 121.912 115.700 0.208 0.000 2.512 339 S HA 0.220 4.690 4.470 -0.000 0.000 0.216 339 S C -0.044 174.729 174.600 0.289 0.000 1.006 339 S CA -0.257 58.109 58.200 0.276 0.000 0.915 339 S CB 0.319 63.724 63.200 0.342 0.000 0.824 339 S HN 0.533 nan 8.310 nan 0.000 0.497 340 F N 0.877 120.874 119.950 0.078 0.000 2.654 340 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 340 F C -2.298 173.562 175.800 0.099 0.000 1.116 340 F CA -1.248 56.796 58.000 0.074 0.000 1.017 340 F CB 1.125 40.180 39.000 0.092 0.000 1.285 340 F HN -0.035 nan 8.300 nan 0.000 0.448 341 I N 6.771 127.072 120.570 -0.447 0.000 2.389 341 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 341 I C -0.906 174.893 176.117 -0.530 0.000 0.999 341 I CA -0.982 60.170 61.300 -0.247 0.000 1.129 341 I CB 1.617 39.499 38.000 -0.197 0.000 1.288 341 I HN 0.537 nan 8.210 nan 0.000 0.444 342 L N 6.465 127.659 121.223 -0.047 0.000 2.410 342 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 342 L C 0.655 177.521 176.870 -0.006 0.000 1.152 342 L CA 0.242 55.139 54.840 0.096 0.000 0.855 342 L CB 0.920 43.157 42.059 0.297 0.000 1.129 342 L HN 0.729 nan 8.230 nan 0.000 0.463 343 A N 4.188 126.995 122.820 -0.021 0.000 2.524 343 A HA 0.467 4.787 4.320 -0.000 0.000 0.250 343 A C 1.355 178.950 177.584 0.019 0.000 1.078 343 A CA 0.431 52.458 52.037 -0.018 0.000 0.761 343 A CB -0.697 18.297 19.000 -0.009 0.000 1.012 343 A HN 1.857 nan 8.150 nan 0.000 0.500 344 G N 1.816 110.622 108.800 0.010 0.000 2.225 344 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.254 344 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.254 344 G C 0.934 175.852 174.900 0.030 0.000 0.988 344 G CA 0.472 45.584 45.100 0.020 0.000 0.625 344 G HN 1.897 nan 8.290 nan 0.000 0.527 345 G N 0.328 109.153 108.800 0.042 0.000 2.599 345 G HA2 0.537 4.497 3.960 -0.000 0.000 0.264 345 G HA3 0.537 4.497 3.960 -0.000 0.000 0.264 345 G C -0.505 174.427 174.900 0.053 0.000 1.200 345 G CA -0.157 44.976 45.100 0.056 0.000 0.896 345 G HN 0.104 nan 8.290 nan 0.000 0.536 346 P HA -0.141 nan 4.420 nan 0.000 0.216 346 P C 2.067 179.407 177.300 0.067 0.000 1.153 346 P CA 2.156 65.291 63.100 0.058 0.000 0.858 346 P CB 0.155 31.890 31.700 0.057 0.000 0.789 347 A N -0.297 122.592 122.820 0.114 0.000 1.933 347 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 347 A C 2.225 179.826 177.584 0.028 0.000 1.175 347 A CA 2.148 54.252 52.037 0.111 0.000 0.628 347 A CB -1.551 17.613 19.000 0.272 0.000 0.814 347 A HN 0.156 nan 8.150 nan 0.000 0.444 348 D N 0.208 120.623 120.400 0.025 0.000 2.084 348 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 348 D C 1.748 178.040 176.300 -0.014 0.000 0.985 348 D CA 1.195 55.186 54.000 -0.016 0.000 0.826 348 D CB -0.315 40.474 40.800 -0.018 0.000 0.978 348 D HN 0.387 nan 8.370 nan 0.000 0.456 349 L N 0.506 121.732 121.223 0.004 0.000 2.450 349 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 349 L C 2.382 179.254 176.870 0.004 0.000 1.149 349 L CA 1.118 55.961 54.840 0.006 0.000 0.816 349 L CB -0.640 41.430 42.059 0.019 0.000 0.932 349 L HN 0.156 nan 8.230 nan 0.000 0.449 350 S N -0.267 115.432 115.700 -0.001 0.000 2.446 350 S HA -0.008 4.461 4.470 -0.000 0.000 0.225 350 S C 1.774 176.358 174.600 -0.027 0.000 1.016 350 S CA 0.598 58.791 58.200 -0.010 0.000 0.943 350 S CB -0.084 63.105 63.200 -0.019 0.000 0.786 350 S HN 0.509 nan 8.310 nan 0.000 0.508 351 G N 1.114 109.891 108.800 -0.038 0.000 2.212 351 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.267 351 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.267 351 G C 0.378 175.238 174.900 -0.067 0.000 1.002 351 G CA 0.796 45.865 45.100 -0.052 0.000 0.729 351 G HN 0.665 nan 8.290 nan 0.000 0.517 352 E N -1.094 119.062 120.200 -0.072 0.000 2.526 352 E HA 0.406 4.756 4.350 -0.000 0.000 0.208 352 E C 0.757 177.290 176.600 -0.111 0.000 0.997 352 E CA -0.169 56.180 56.400 -0.084 0.000 0.961 352 E CB 0.633 30.293 29.700 -0.068 0.000 1.030 352 E HN 0.508 nan 8.360 nan 0.000 0.483 353 L N 1.097 122.241 121.223 -0.131 0.000 2.323 353 L HA 0.632 4.972 4.340 -0.000 0.000 0.265 353 L C -0.262 176.503 176.870 -0.176 0.000 1.012 353 L CA -1.061 53.672 54.840 -0.178 0.000 0.820 353 L CB 1.831 43.736 42.059 -0.257 0.000 1.334 353 L HN -0.035 nan 8.230 nan 0.000 0.427 354 R N 0.304 120.698 120.500 -0.178 0.000 2.716 354 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 354 R C -1.438 174.780 176.300 -0.137 0.000 1.028 354 R CA -1.103 54.903 56.100 -0.157 0.000 0.883 354 R CB 1.480 31.681 30.300 -0.164 0.000 1.250 354 R HN 0.395 nan 8.270 nan 0.000 0.465 355 K N 0.404 120.711 120.400 -0.155 0.000 2.448 355 K HA 0.234 4.554 4.320 -0.000 0.000 0.278 355 K C 0.550 176.990 176.600 -0.267 0.000 1.009 355 K CA 1.627 57.759 56.287 -0.259 0.000 0.995 355 K CB 0.262 32.599 32.500 -0.272 0.000 0.917 355 K HN 0.866 nan 8.250 nan 0.000 0.481 356 G N 2.864 111.372 108.800 -0.487 0.000 2.213 356 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.226 356 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.226 356 G C -0.396 174.587 174.900 0.138 0.000 0.992 356 G CA 0.040 45.002 45.100 -0.230 0.000 0.632 356 G HN 0.704 nan 8.290 nan 0.000 0.511 357 D N 1.133 121.616 120.400 0.138 0.000 2.389 357 D HA 0.418 5.058 4.640 -0.000 0.000 0.247 357 D C 0.472 176.790 176.300 0.031 0.000 1.128 357 D CA 0.278 54.348 54.000 0.116 0.000 0.884 357 D CB 1.089 41.881 40.800 -0.014 0.000 1.194 357 D HN 0.490 nan 8.370 nan 0.000 0.441 358 Q N 2.458 122.212 119.800 -0.076 0.000 2.241 358 Q HA 0.288 4.628 4.340 -0.000 0.000 0.254 358 Q C -0.682 175.169 176.000 -0.247 0.000 0.917 358 Q CA -0.785 54.784 55.803 -0.390 0.000 0.919 358 Q CB 1.031 29.422 28.738 -0.579 0.000 1.237 358 Q HN 0.355 nan 8.270 nan 0.000 0.434 359 I N 6.586 127.008 120.570 -0.246 0.000 2.308 359 I HA -0.007 4.163 4.170 -0.000 0.000 0.293 359 I C 1.060 177.098 176.117 -0.131 0.000 1.078 359 I CA 0.243 61.458 61.300 -0.141 0.000 1.292 359 I CB 0.304 38.262 38.000 -0.070 0.000 1.423 359 I HN 0.824 nan 8.210 nan 0.000 0.493 360 L N 4.187 125.349 121.223 -0.102 0.000 2.156 360 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 360 L C 0.892 177.731 176.870 -0.052 0.000 1.095 360 L CA 0.829 55.622 54.840 -0.078 0.000 0.770 360 L CB -0.284 41.740 42.059 -0.058 0.000 0.914 360 L HN 0.805 nan 8.230 nan 0.000 0.439 361 S N -2.048 113.628 115.700 -0.041 0.000 2.595 361 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 361 S C -1.211 173.380 174.600 -0.016 0.000 1.145 361 S CA -0.824 57.361 58.200 -0.026 0.000 0.825 361 S CB 2.376 65.563 63.200 -0.021 0.000 1.107 361 S HN -0.188 nan 8.310 nan 0.000 0.461 362 V N 2.260 122.170 119.914 -0.008 0.000 2.482 362 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 362 V C -0.756 175.335 176.094 -0.004 0.000 1.026 362 V CA -0.379 61.921 62.300 0.000 0.000 0.856 362 V CB 0.689 32.518 31.823 0.010 0.000 1.001 362 V HN 1.078 nan 8.190 nan 0.000 0.424 363 N N 5.036 123.732 118.700 -0.006 0.000 2.725 363 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 363 N C 1.127 176.634 175.510 -0.005 0.000 1.031 363 N CA 1.908 54.955 53.050 -0.005 0.000 0.720 363 N CB -1.236 37.249 38.487 -0.003 0.000 0.930 363 N HN 1.752 nan 8.380 nan 0.000 0.543 364 G N -2.991 105.805 108.800 -0.007 0.000 2.267 364 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.257 364 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.257 364 G C 0.108 175.004 174.900 -0.007 0.000 0.998 364 G CA 0.331 45.427 45.100 -0.006 0.000 0.620 364 G HN 0.622 nan 8.290 nan 0.000 0.529 365 V N 2.234 122.144 119.914 -0.007 0.000 2.439 365 V HA 0.365 4.485 4.120 -0.000 0.000 0.271 365 V C 0.583 176.671 176.094 -0.010 0.000 1.040 365 V CA -0.390 61.905 62.300 -0.007 0.000 1.002 365 V CB 1.359 33.178 31.823 -0.007 0.000 1.000 365 V HN 0.384 nan 8.190 nan 0.000 0.477 366 D N 4.583 124.977 120.400 -0.010 0.000 2.434 366 D HA 0.072 4.712 4.640 -0.000 0.000 0.252 366 D C 0.548 176.839 176.300 -0.015 0.000 1.185 366 D CA 0.398 54.390 54.000 -0.013 0.000 0.886 366 D CB 0.898 41.693 40.800 -0.009 0.000 1.148 366 D HN 0.490 nan 8.370 nan 0.000 0.483 367 L N 3.890 125.098 121.223 -0.025 0.000 2.808 367 L HA 0.230 4.570 4.340 -0.000 0.000 0.246 367 L C 2.182 179.030 176.870 -0.037 0.000 1.153 367 L CA -0.314 54.508 54.840 -0.029 0.000 0.956 367 L CB 0.160 42.197 42.059 -0.036 0.000 1.270 367 L HN 0.294 nan 8.230 nan 0.000 0.528 368 R N 0.844 121.322 120.500 -0.036 0.000 2.117 368 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 368 R C 0.747 177.043 176.300 -0.007 0.000 1.143 368 R CA 1.254 57.332 56.100 -0.037 0.000 0.968 368 R CB -0.047 30.238 30.300 -0.024 0.000 0.863 368 R HN 0.422 nan 8.270 nan 0.000 0.444 369 N N -0.119 118.584 118.700 0.006 0.000 2.401 369 N HA 0.170 4.909 4.740 -0.000 0.000 0.264 369 N C -0.878 174.648 175.510 0.027 0.000 1.238 369 N CA -0.096 52.968 53.050 0.024 0.000 0.889 369 N CB 1.450 39.951 38.487 0.023 0.000 1.196 369 N HN 0.090 nan 8.380 nan 0.000 0.511 370 A N 1.054 123.885 122.820 0.019 0.000 2.332 370 A HA 0.475 4.795 4.320 -0.000 0.000 0.258 370 A C 0.847 178.456 177.584 0.041 0.000 1.087 370 A CA -0.281 51.768 52.037 0.019 0.000 0.802 370 A CB 0.453 19.452 19.000 -0.002 0.000 1.042 370 A HN 0.268 nan 8.150 nan 0.000 0.489 371 S N -0.477 115.250 115.700 0.045 0.000 2.669 371 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 371 S C 0.857 175.509 174.600 0.087 0.000 1.225 371 S CA 0.285 58.532 58.200 0.078 0.000 0.991 371 S CB 0.489 63.731 63.200 0.071 0.000 0.987 371 S HN 0.854 nan 8.310 nan 0.000 0.552 372 H N 0.474 119.571 119.070 0.046 0.000 2.265 372 H HA -0.123 4.433 4.556 -0.000 0.000 0.295 372 H C 2.081 177.425 175.328 0.026 0.000 1.084 372 H CA 2.508 58.581 56.048 0.041 0.000 1.261 372 H CB -0.147 29.641 29.762 0.043 0.000 1.360 372 H HN 0.859 nan 8.280 nan 0.000 0.487 373 E N -0.587 119.716 120.200 0.172 0.000 2.051 373 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 373 E C 2.225 178.832 176.600 0.012 0.000 0.991 373 E CA 1.111 57.566 56.400 0.092 0.000 0.799 373 E CB 0.091 29.848 29.700 0.094 0.000 0.748 373 E HN 0.449 nan 8.360 nan 0.000 0.449 374 Q N 0.010 119.819 119.800 0.015 0.000 2.096 374 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 374 Q C 1.926 177.910 176.000 -0.026 0.000 0.982 374 Q CA 1.534 57.336 55.803 -0.001 0.000 0.850 374 Q CB -0.573 28.170 28.738 0.008 0.000 0.901 374 Q HN 0.346 nan 8.270 nan 0.000 0.422 375 A N 0.372 123.163 122.820 -0.049 0.000 1.902 375 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 375 A C 2.264 179.793 177.584 -0.092 0.000 1.181 375 A CA 2.034 54.028 52.037 -0.072 0.000 0.623 375 A CB -0.814 18.126 19.000 -0.101 0.000 0.818 375 A HN 0.374 nan 8.150 nan 0.000 0.443 376 A N -0.027 122.713 122.820 -0.134 0.000 1.877 376 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 376 A C 2.129 179.669 177.584 -0.074 0.000 1.186 376 A CA 1.572 53.536 52.037 -0.123 0.000 0.620 376 A CB -0.664 18.268 19.000 -0.113 0.000 0.822 376 A HN 0.486 nan 8.150 nan 0.000 0.443 377 I N -0.172 120.369 120.570 -0.047 0.000 2.208 377 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 377 I C 2.977 179.074 176.117 -0.033 0.000 1.097 377 I CA 1.118 62.399 61.300 -0.032 0.000 1.363 377 I CB -0.311 37.680 38.000 -0.016 0.000 1.051 377 I HN 0.378 nan 8.210 nan 0.000 0.413 378 A N 0.765 123.566 122.820 -0.032 0.000 1.883 378 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 378 A C 2.281 179.848 177.584 -0.029 0.000 1.186 378 A CA 1.552 53.574 52.037 -0.025 0.000 0.624 378 A CB -0.843 18.145 19.000 -0.020 0.000 0.822 378 A HN 0.381 nan 8.150 nan 0.000 0.444 379 L N -0.884 120.313 121.223 -0.042 0.000 2.027 379 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 379 L C 2.586 179.413 176.870 -0.071 0.000 1.074 379 L CA 1.682 56.491 54.840 -0.053 0.000 0.745 379 L CB -0.401 41.606 42.059 -0.088 0.000 0.898 379 L HN 0.310 nan 8.230 nan 0.000 0.433 380 K N -0.039 120.313 120.400 -0.079 0.000 2.147 380 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 380 K C 1.076 177.649 176.600 -0.045 0.000 1.049 380 K CA 1.057 57.301 56.287 -0.071 0.000 0.936 380 K CB -0.101 32.361 32.500 -0.064 0.000 0.722 380 K HN 0.364 nan 8.250 nan 0.000 0.446 381 N N 0.130 118.810 118.700 -0.034 0.000 2.251 381 N HA 0.094 4.834 4.740 -0.000 0.000 0.217 381 N C 0.798 176.299 175.510 -0.017 0.000 1.124 381 N CA 0.091 53.127 53.050 -0.022 0.000 0.843 381 N CB 1.009 39.486 38.487 -0.017 0.000 1.024 381 N HN 0.097 nan 8.380 nan 0.000 0.501 382 A N 0.894 123.703 122.820 -0.019 0.000 2.070 382 A HA 0.276 4.596 4.320 -0.000 0.000 0.220 382 A C 1.269 178.849 177.584 -0.005 0.000 1.159 382 A CA 1.262 53.292 52.037 -0.012 0.000 0.656 382 A CB -0.265 18.728 19.000 -0.011 0.000 0.800 382 A HN 0.402 nan 8.150 nan 0.000 0.453 383 G N -2.420 106.377 108.800 -0.005 0.000 2.525 383 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.685 383 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.685 383 G C 0.076 174.981 174.900 0.009 0.000 1.290 383 G CA 0.052 45.154 45.100 0.003 0.000 0.915 383 G HN 0.223 nan 8.290 nan 0.000 0.548 384 Q N -0.859 118.953 119.800 0.021 0.000 2.119 384 Q HA 0.069 4.409 4.340 -0.000 0.000 0.201 384 Q C 1.073 177.106 176.000 0.056 0.000 0.972 384 Q CA 1.638 57.463 55.803 0.037 0.000 0.847 384 Q CB 0.074 28.839 28.738 0.045 0.000 0.903 384 Q HN 0.480 nan 8.270 nan 0.000 0.433 385 T N 1.488 116.076 114.554 0.058 0.000 2.770 385 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 385 T C -0.788 173.901 174.700 -0.018 0.000 0.997 385 T CA -0.402 61.724 62.100 0.043 0.000 0.949 385 T CB 1.340 70.280 68.868 0.120 0.000 0.941 385 T HN -0.155 nan 8.240 nan 0.000 0.457 386 V N 4.213 124.089 119.914 -0.062 0.000 2.370 386 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 386 V C 0.446 176.504 176.094 -0.061 0.000 1.023 386 V CA -0.756 61.520 62.300 -0.039 0.000 0.857 386 V CB 1.496 33.314 31.823 -0.008 0.000 0.985 386 V HN 0.851 nan 8.190 nan 0.000 0.443 387 T N 6.884 121.415 114.554 -0.038 0.000 2.801 387 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 387 T C -0.167 174.519 174.700 -0.024 0.000 1.020 387 T CA 0.025 62.101 62.100 -0.040 0.000 0.948 387 T CB 0.238 69.088 68.868 -0.029 0.000 0.962 387 T HN 0.389 nan 8.240 nan 0.000 0.465 388 I N 3.970 124.524 120.570 -0.027 0.000 2.460 388 I HA 0.433 4.603 4.170 -0.000 0.000 0.298 388 I C -0.458 175.638 176.117 -0.036 0.000 0.989 388 I CA -1.063 60.224 61.300 -0.022 0.000 1.173 388 I CB 1.556 39.545 38.000 -0.018 0.000 1.338 388 I HN 0.315 nan 8.210 nan 0.000 0.456 389 I N 5.306 125.854 120.570 -0.035 0.000 2.330 389 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 389 I C 0.297 176.384 176.117 -0.050 0.000 1.001 389 I CA -0.384 60.894 61.300 -0.037 0.000 1.193 389 I CB 0.903 38.885 38.000 -0.029 0.000 1.345 389 I HN 0.563 nan 8.210 nan 0.000 0.461 390 A N 6.317 129.105 122.820 -0.054 0.000 2.354 390 A HA 0.837 5.157 4.320 -0.000 0.000 0.321 390 A C -0.661 176.904 177.584 -0.031 0.000 1.125 390 A CA -0.568 51.431 52.037 -0.063 0.000 0.799 390 A CB 2.091 21.038 19.000 -0.088 0.000 1.293 390 A HN 0.668 nan 8.150 nan 0.000 0.452 391 Q N 0.443 120.233 119.800 -0.017 0.000 2.263 391 Q HA 0.363 4.703 4.340 -0.000 0.000 0.262 391 Q C -2.112 173.951 176.000 0.104 0.000 0.984 391 Q CA -0.619 55.205 55.803 0.036 0.000 0.813 391 Q CB 1.632 30.378 28.738 0.014 0.000 1.299 391 Q HN 0.747 nan 8.270 nan 0.000 0.428 392 Y N 4.148 124.447 120.300 -0.001 0.000 2.605 392 Y HA 0.103 4.653 4.550 -0.000 0.000 0.336 392 Y C -0.671 175.280 175.900 0.085 0.000 1.111 392 Y CA 0.612 58.730 58.100 0.029 0.000 1.422 392 Y CB 0.485 38.949 38.460 0.007 0.000 1.193 392 Y HN 0.383 nan 8.280 nan 0.000 0.526 393 K N 8.984 129.291 120.400 -0.154 0.000 2.842 393 K HA 0.184 4.504 4.320 -0.000 0.000 0.176 393 K C -2.315 174.202 176.600 -0.138 0.000 1.080 393 K CA -1.444 54.809 56.287 -0.056 0.000 0.954 393 K CB 1.314 33.966 32.500 0.254 0.000 1.203 393 K HN 0.412 nan 8.250 nan 0.000 0.611 394 P HA -0.166 nan 4.420 nan 0.000 0.216 394 P C 0.704 177.967 177.300 -0.063 0.000 1.150 394 P CA 1.387 64.299 63.100 -0.314 0.000 0.837 394 P CB 0.576 32.006 31.700 -0.450 0.000 0.786 395 E N 0.310 120.465 120.200 -0.074 0.000 2.051 395 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 395 E C 2.144 178.700 176.600 -0.074 0.000 0.991 395 E CA 1.277 57.647 56.400 -0.050 0.000 0.799 395 E CB -0.721 28.956 29.700 -0.038 0.000 0.748 395 E HN 0.296 nan 8.360 nan 0.000 0.449 396 E N -0.532 119.636 120.200 -0.053 0.000 2.072 396 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 396 E C 1.789 178.191 176.600 -0.329 0.000 0.985 396 E CA 0.967 57.284 56.400 -0.138 0.000 0.801 396 E CB -0.276 29.460 29.700 0.060 0.000 0.750 396 E HN 0.346 nan 8.360 nan 0.000 0.452 397 Y N 1.113 121.234 120.300 -0.298 0.000 2.181 397 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 397 Y C 2.388 178.289 175.900 0.001 0.000 1.146 397 Y CA 1.744 59.734 58.100 -0.183 0.000 1.164 397 Y CB -0.529 37.897 38.460 -0.057 0.000 0.982 397 Y HN 0.109 nan 8.280 nan 0.000 0.515 398 S N 0.524 116.168 115.700 -0.093 0.000 2.440 398 S HA -0.321 4.149 4.470 -0.000 0.000 0.240 398 S C 2.149 176.602 174.600 -0.246 0.000 1.014 398 S CA 1.411 59.546 58.200 -0.108 0.000 0.980 398 S CB -0.804 62.390 63.200 -0.011 0.000 0.775 398 S HN 0.667 nan 8.310 nan 0.000 0.499 399 R N -0.245 120.034 120.500 -0.367 0.000 2.148 399 R HA -0.014 4.326 4.340 -0.000 0.000 0.227 399 R C 1.404 177.402 176.300 -0.504 0.000 1.103 399 R CA 1.385 57.213 56.100 -0.452 0.000 0.983 399 R CB -0.305 29.638 30.300 -0.596 0.000 0.874 399 R HN 0.550 nan 8.270 nan 0.000 0.451 400 F N 0.523 120.202 119.950 -0.451 0.000 2.179 400 F HA 0.125 4.652 4.527 -0.000 0.000 0.292 400 F C 1.122 176.754 175.800 -0.280 0.000 1.089 400 F CA 0.474 58.244 58.000 -0.383 0.000 1.295 400 F CB -0.101 38.590 39.000 -0.514 0.000 1.041 400 F HN -0.010 nan 8.300 nan 0.000 0.487 401 E N 1.041 121.165 120.200 -0.127 0.000 2.259 401 E HA 0.458 4.808 4.350 -0.000 0.000 0.281 401 E C -0.324 176.267 176.600 -0.014 0.000 1.027 401 E CA -0.652 55.736 56.400 -0.019 0.000 0.838 401 E CB 1.014 30.759 29.700 0.075 0.000 1.066 401 E HN 0.153 nan 8.360 nan 0.000 0.401 402 A N 4.566 127.391 122.820 0.007 0.000 2.531 402 A HA 0.012 4.332 4.320 -0.000 0.000 0.236 402 A C 0.362 177.953 177.584 0.012 0.000 1.062 402 A CA -0.069 51.968 52.037 0.000 0.000 0.760 402 A CB 0.061 19.065 19.000 0.007 0.000 0.995 402 A HN 0.962 nan 8.150 nan 0.000 0.501 403 N N -0.655 118.046 118.700 0.001 0.000 2.708 403 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 403 N C -0.013 175.510 175.510 0.022 0.000 1.097 403 N CA 1.432 54.488 53.050 0.009 0.000 0.710 403 N CB -1.719 36.777 38.487 0.016 0.000 1.032 403 N HN 1.096 nan 8.380 nan 0.000 0.551 404 S N -0.579 115.133 115.700 0.020 0.000 2.537 404 S HA 0.838 5.308 4.470 -0.000 0.000 0.301 404 S C 0.297 174.915 174.600 0.029 0.000 1.092 404 S CA -0.834 57.393 58.200 0.046 0.000 1.048 404 S CB 3.113 66.366 63.200 0.088 0.000 1.053 404 S HN 0.471 nan 8.310 nan 0.000 0.501 405 R N 0.013 120.540 120.500 0.044 0.000 2.810 405 R HA 0.804 5.144 4.340 -0.000 0.000 0.266 405 R C -1.855 174.474 176.300 0.048 0.000 1.061 405 R CA -1.157 54.961 56.100 0.030 0.000 0.943 405 R CB 0.853 31.164 30.300 0.018 0.000 1.237 405 R HN 0.441 nan 8.270 nan 0.000 0.459 406 V N 2.051 121.986 119.914 0.036 0.000 2.555 406 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 406 V C -0.497 175.623 176.094 0.043 0.000 1.038 406 V CA -0.982 61.346 62.300 0.047 0.000 0.887 406 V CB 1.378 33.219 31.823 0.030 0.000 0.991 406 V HN 0.915 nan 8.190 nan 0.000 0.434 407 N N 2.438 121.170 118.700 0.053 0.000 2.448 407 N HA 0.172 4.912 4.740 -0.000 0.000 0.274 407 N C 1.272 176.809 175.510 0.044 0.000 1.239 407 N CA -0.116 52.960 53.050 0.042 0.000 0.982 407 N CB 0.573 39.084 38.487 0.040 0.000 1.199 407 N HN 0.538 nan 8.380 nan 0.000 0.576 408 S N -1.354 114.366 115.700 0.034 0.000 2.440 408 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 408 S C 1.398 176.021 174.600 0.039 0.000 1.010 408 S CA 1.202 59.421 58.200 0.032 0.000 0.972 408 S CB -1.005 62.209 63.200 0.023 0.000 0.774 408 S HN 0.757 nan 8.310 nan 0.000 0.501 409 S N -0.180 115.547 115.700 0.044 0.000 2.556 409 S HA 0.520 4.990 4.470 -0.000 0.000 0.216 409 S C 1.504 176.154 174.600 0.084 0.000 0.970 409 S CA 0.359 58.588 58.200 0.047 0.000 0.912 409 S CB -0.163 63.055 63.200 0.030 0.000 0.790 409 S HN 1.413 nan 8.310 nan 0.000 0.504 410 G N 1.543 110.409 108.800 0.110 0.000 2.176 410 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 410 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 410 G C 0.069 175.127 174.900 0.264 0.000 0.986 410 G CA -0.409 44.809 45.100 0.196 0.000 0.643 410 G HN 0.482 nan 8.290 nan 0.000 0.522 411 R N 0.285 120.883 120.500 0.163 0.000 2.491 411 R HA 0.369 4.709 4.340 -0.000 0.000 0.283 411 R C 0.614 176.999 176.300 0.141 0.000 1.072 411 R CA -0.276 55.916 56.100 0.152 0.000 1.048 411 R CB 0.553 30.897 30.300 0.073 0.000 0.983 411 R HN 0.364 nan 8.270 nan 0.000 0.450 412 I N 3.288 123.955 120.570 0.161 0.000 2.363 412 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 412 I C 0.067 176.245 176.117 0.102 0.000 1.075 412 I CA -0.215 61.166 61.300 0.135 0.000 1.333 412 I CB 0.848 38.941 38.000 0.155 0.000 1.415 412 I HN 0.081 nan 8.210 nan 0.000 0.502 413 V N 5.621 125.586 119.914 0.086 0.000 2.513 413 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 413 V C 0.163 176.298 176.094 0.068 0.000 1.035 413 V CA -0.421 61.919 62.300 0.066 0.000 0.889 413 V CB 1.955 33.807 31.823 0.049 0.000 0.988 413 V HN 0.669 nan 8.190 nan 0.000 0.440 414 T N 4.770 119.363 114.554 0.065 0.000 2.792 414 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 414 T C -0.184 174.542 174.700 0.045 0.000 0.990 414 T CA -0.600 61.537 62.100 0.062 0.000 0.960 414 T CB 0.826 69.741 68.868 0.078 0.000 0.939 414 T HN 0.659 nan 8.240 nan 0.000 0.439 415 N N 0.000 118.721 118.700 0.035 0.000 1.763 415 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 415 N CA 0.000 53.066 53.050 0.027 0.000 0.885 415 N CB 0.000 38.499 38.487 0.020 0.000 1.341 415 N HN 0.000 nan 8.380 nan 0.000 0.667