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 2prt_1_A DATA FIRST_RESID 321 DATA SEQUENCE RPFMCAYPGC NKRYFKLSHL QMHSRKHTGE KPYQCDFKDC ERRFSRSDQL DATA SEQUENCE KRHQRRHTGV KPFQCKTCQR KFSRSDHLKT HTRTHTGEKP FSCRWPSCQK DATA SEQUENCE KFARSDELVR HHNMH 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 321 R HA 0.000 nan 4.340 nan 0.000 0.208 321 R C 0.000 176.308 176.300 0.013 0.000 0.893 321 R CA 0.000 55.964 56.100 -0.227 0.000 0.921 321 R CB 0.000 30.002 30.300 -0.497 0.000 0.687 322 P HA -0.035 nan 4.420 nan 0.000 0.215 322 P C -0.015 177.305 177.300 0.034 0.000 1.157 322 P CA 0.830 63.939 63.100 0.014 0.000 0.859 322 P CB 0.116 31.738 31.700 -0.129 0.000 0.786 323 F N -0.447 119.523 119.950 0.032 0.000 2.628 323 F HA 0.093 4.620 4.527 -0.000 0.000 0.346 323 F C 1.143 177.004 175.800 0.103 0.000 1.188 323 F CA 0.359 58.405 58.000 0.078 0.000 1.376 323 F CB -0.130 38.943 39.000 0.121 0.000 1.104 323 F HN -0.088 nan 8.300 nan 0.000 0.616 324 M N 2.295 122.071 119.600 0.294 0.000 2.520 324 M HA 0.363 4.842 4.480 -0.000 0.000 0.280 324 M C -1.740 174.695 176.300 0.225 0.000 1.232 324 M CA -0.678 54.756 55.300 0.223 0.000 0.892 324 M CB 1.810 34.479 32.600 0.114 0.000 1.728 324 M HN 0.766 nan 8.290 nan 0.000 0.475 325 C N 2.641 122.079 119.300 0.230 0.000 2.452 325 C HA 0.687 5.147 4.460 -0.000 0.000 0.379 325 C C 1.554 176.633 174.990 0.149 0.000 1.275 325 C CA 0.430 59.595 59.018 0.246 0.000 2.056 325 C CB 0.449 28.428 27.740 0.398 0.000 2.506 325 C HN 0.956 nan 8.230 nan 0.000 0.560 326 A N 4.512 127.403 122.820 0.119 0.000 2.014 326 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 326 A C 0.802 178.380 177.584 -0.011 0.000 1.163 326 A CA 0.508 52.579 52.037 0.056 0.000 0.652 326 A CB -0.651 18.386 19.000 0.062 0.000 0.808 326 A HN 0.952 nan 8.150 nan 0.000 0.449 327 Y N 1.282 121.466 120.300 -0.193 0.000 2.904 327 Y HA 0.178 4.728 4.550 -0.000 0.000 0.336 327 Y C -2.328 173.447 175.900 -0.207 0.000 1.263 327 Y CA -1.768 56.129 58.100 -0.338 0.000 1.547 327 Y CB 0.128 38.009 38.460 -0.965 0.000 1.272 327 Y HN 0.108 nan 8.280 nan 0.000 0.596 328 P HA 0.158 nan 4.420 nan 0.000 0.267 328 P C 0.399 177.539 177.300 -0.267 0.000 1.205 328 P CA 1.602 64.406 63.100 -0.493 0.000 0.765 328 P CB 0.655 32.008 31.700 -0.580 0.000 0.828 329 G N 2.391 111.140 108.800 -0.084 0.000 2.205 329 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 329 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 329 G C 0.492 175.453 174.900 0.101 0.000 0.980 329 G CA 0.130 45.240 45.100 0.018 0.000 0.632 329 G HN 0.710 nan 8.290 nan 0.000 0.533 330 C N 2.807 122.194 119.300 0.145 0.000 2.987 330 C HA 0.650 5.110 4.460 -0.000 0.000 0.262 330 C C 0.593 175.680 174.990 0.162 0.000 1.531 330 C CA -0.780 58.377 59.018 0.232 0.000 1.571 330 C CB -2.055 25.977 27.740 0.487 0.000 2.381 330 C HN 0.525 nan 8.230 nan 0.000 0.519 331 N N 2.325 121.079 118.700 0.090 0.000 2.458 331 N HA 0.595 5.335 4.740 -0.000 0.000 0.270 331 N C -0.914 174.625 175.510 0.047 0.000 1.102 331 N CA -0.054 53.034 53.050 0.064 0.000 0.967 331 N CB 0.355 38.863 38.487 0.035 0.000 1.078 331 N HN 0.733 nan 8.380 nan 0.000 0.471 332 K N -0.066 120.359 120.400 0.041 0.000 2.610 332 K HA 0.425 4.744 4.320 -0.000 0.000 0.278 332 K C -1.072 175.523 176.600 -0.009 0.000 0.964 332 K CA -1.004 55.273 56.287 -0.018 0.000 0.859 332 K CB 1.495 33.950 32.500 -0.075 0.000 1.434 332 K HN 0.283 nan 8.250 nan 0.000 0.410 333 R N 0.368 120.828 120.500 -0.066 0.000 2.574 333 R HA 0.423 4.763 4.340 -0.000 0.000 0.266 333 R C -0.890 175.336 176.300 -0.124 0.000 1.157 333 R CA -0.664 55.428 56.100 -0.013 0.000 1.187 333 R CB 0.383 30.651 30.300 -0.053 0.000 1.179 333 R HN 0.599 nan 8.270 nan 0.000 0.600 334 Y N 0.020 120.384 120.300 0.108 0.000 2.278 334 Y HA 0.117 4.667 4.550 -0.000 0.000 0.328 334 Y C 0.059 176.049 175.900 0.149 0.000 1.166 334 Y CA -0.647 57.543 58.100 0.150 0.000 1.211 334 Y CB 0.471 38.987 38.460 0.093 0.000 1.167 334 Y HN 0.490 nan 8.280 nan 0.000 0.434 335 F N 0.842 120.878 119.950 0.144 0.000 2.067 335 F HA -0.334 4.192 4.527 -0.000 0.000 0.295 335 F C 1.610 177.371 175.800 -0.065 0.000 1.142 335 F CA 1.817 59.866 58.000 0.081 0.000 1.230 335 F CB -0.319 38.723 39.000 0.070 0.000 0.941 335 F HN 0.244 nan 8.300 nan 0.000 0.518 336 K N -0.460 119.924 120.400 -0.028 0.000 2.179 336 K HA 0.250 4.570 4.320 -0.000 0.000 0.238 336 K C 0.899 176.986 176.600 -0.854 0.000 1.033 336 K CA -0.582 55.429 56.287 -0.460 0.000 0.926 336 K CB 0.643 32.660 32.500 -0.804 0.000 1.151 336 K HN 0.001 nan 8.250 nan 0.000 0.492 337 L N 0.611 121.306 121.223 -0.880 0.000 2.062 337 L HA -0.065 4.275 4.340 -0.000 0.000 0.202 337 L C 1.961 178.619 176.870 -0.353 0.000 1.079 337 L CA 1.792 56.123 54.840 -0.848 0.000 0.755 337 L CB -0.565 41.306 42.059 -0.314 0.000 0.913 337 L HN 0.600 nan 8.230 nan 0.000 0.445 338 S N -1.002 114.585 115.700 -0.189 0.000 2.419 338 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 338 S C 1.728 176.338 174.600 0.016 0.000 1.019 338 S CA 1.236 59.406 58.200 -0.050 0.000 0.982 338 S CB -0.880 62.328 63.200 0.013 0.000 0.789 338 S HN 0.605 nan 8.310 nan 0.000 0.490 339 H N -0.377 118.596 119.070 -0.163 0.000 2.543 339 H HA 0.009 4.565 4.556 -0.000 0.000 0.286 339 H C 1.891 176.997 175.328 -0.370 0.000 1.037 339 H CA 0.771 56.754 56.048 -0.109 0.000 1.250 339 H CB 0.075 29.867 29.762 0.049 0.000 1.373 339 H HN 0.226 nan 8.280 nan 0.000 0.580 340 L N 0.067 121.072 121.223 -0.363 0.000 2.445 340 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 340 L C 2.130 178.822 176.870 -0.296 0.000 1.053 340 L CA 0.948 55.371 54.840 -0.695 0.000 0.841 340 L CB -0.233 41.610 42.059 -0.360 0.000 1.074 340 L HN -0.001 nan 8.230 nan 0.000 0.479 341 Q N -0.380 119.334 119.800 -0.144 0.000 2.118 341 Q HA -0.291 4.049 4.340 -0.000 0.000 0.211 341 Q C 2.114 178.074 176.000 -0.065 0.000 0.998 341 Q CA 2.771 58.539 55.803 -0.058 0.000 0.872 341 Q CB -0.313 28.405 28.738 -0.032 0.000 0.925 341 Q HN 0.560 nan 8.270 nan 0.000 0.414 342 M N -1.208 118.339 119.600 -0.089 0.000 2.229 342 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 342 M C 1.959 178.214 176.300 -0.076 0.000 1.063 342 M CA 1.352 56.608 55.300 -0.073 0.000 1.114 342 M CB -0.383 32.182 32.600 -0.059 0.000 1.387 342 M HN 0.304 nan 8.290 nan 0.000 0.420 343 H N 1.032 119.975 119.070 -0.212 0.000 2.253 343 H HA -0.174 4.382 4.556 -0.000 0.000 0.296 343 H C 2.161 177.481 175.328 -0.013 0.000 1.074 343 H CA 2.884 58.862 56.048 -0.118 0.000 1.263 343 H CB -0.462 29.172 29.762 -0.212 0.000 1.363 343 H HN 0.351 nan 8.280 nan 0.000 0.489 344 S N 0.908 116.516 115.700 -0.152 0.000 2.414 344 S HA -0.387 4.083 4.470 -0.000 0.000 0.241 344 S C 2.112 176.618 174.600 -0.158 0.000 1.079 344 S CA 1.839 59.994 58.200 -0.075 0.000 1.087 344 S CB -0.716 62.516 63.200 0.054 0.000 0.927 344 S HN 0.622 nan 8.310 nan 0.000 0.456 345 R N 1.247 121.660 120.500 -0.145 0.000 2.276 345 R HA -0.086 4.254 4.340 -0.000 0.000 0.243 345 R C 2.397 178.580 176.300 -0.195 0.000 1.161 345 R CA 1.307 57.331 56.100 -0.127 0.000 1.007 345 R CB -0.404 29.840 30.300 -0.094 0.000 0.867 345 R HN 0.504 nan 8.270 nan 0.000 0.472 346 K N 0.915 121.111 120.400 -0.340 0.000 1.984 346 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 346 K C 1.583 177.909 176.600 -0.456 0.000 1.046 346 K CA 1.499 57.533 56.287 -0.422 0.000 0.934 346 K CB -0.296 31.834 32.500 -0.617 0.000 0.717 346 K HN 0.327 nan 8.250 nan 0.000 0.438 347 H N 1.018 119.854 119.070 -0.391 0.000 2.557 347 H HA -0.075 4.480 4.556 -0.000 0.000 0.287 347 H C 1.618 176.755 175.328 -0.319 0.000 1.043 347 H CA 1.091 56.845 56.048 -0.490 0.000 1.226 347 H CB -0.373 29.015 29.762 -0.623 0.000 1.361 347 H HN 0.326 nan 8.280 nan 0.000 0.592 348 T N 0.084 114.556 114.554 -0.137 0.000 2.840 348 T HA -0.251 4.099 4.350 -0.000 0.000 0.255 348 T C 1.798 176.469 174.700 -0.049 0.000 1.037 348 T CA 2.034 64.088 62.100 -0.077 0.000 1.162 348 T CB -0.343 68.475 68.868 -0.084 0.000 0.833 348 T HN 0.682 nan 8.240 nan 0.000 0.486 349 G N 0.110 108.867 108.800 -0.072 0.000 4.110 349 G HA2 0.399 4.359 3.960 -0.000 0.000 0.292 349 G HA3 0.399 4.359 3.960 -0.000 0.000 0.292 349 G C -0.350 174.533 174.900 -0.029 0.000 1.020 349 G CA -0.340 44.740 45.100 -0.034 0.000 0.808 349 G HN 0.409 nan 8.290 nan 0.000 0.474 350 E N 1.055 121.216 120.200 -0.064 0.000 2.373 350 E HA 0.317 4.667 4.350 -0.000 0.000 0.263 350 E C -0.128 176.541 176.600 0.115 0.000 1.073 350 E CA -0.053 56.337 56.400 -0.016 0.000 0.894 350 E CB 0.920 30.518 29.700 -0.170 0.000 1.008 350 E HN -0.115 nan 8.360 nan 0.000 0.420 351 K N 3.968 124.434 120.400 0.111 0.000 2.290 351 K HA 0.144 4.464 4.320 -0.000 0.000 0.250 351 K C -1.991 174.653 176.600 0.072 0.000 1.092 351 K CA -1.669 54.671 56.287 0.089 0.000 1.006 351 K CB 1.035 33.547 32.500 0.021 0.000 1.549 351 K HN 0.385 nan 8.250 nan 0.000 0.436 352 P HA -0.145 nan 4.420 nan 0.000 0.216 352 P C -0.026 177.126 177.300 -0.247 0.000 1.153 352 P CA 1.106 64.028 63.100 -0.297 0.000 0.844 352 P CB 0.172 31.377 31.700 -0.825 0.000 0.787 353 Y N -0.323 120.024 120.300 0.079 0.000 2.354 353 Y HA 0.591 5.141 4.550 -0.000 0.000 0.322 353 Y C 1.291 177.273 175.900 0.136 0.000 1.253 353 Y CA -0.463 57.701 58.100 0.108 0.000 1.272 353 Y CB 0.492 39.041 38.460 0.148 0.000 1.255 353 Y HN -0.035 nan 8.280 nan 0.000 0.500 354 Q N 0.009 120.005 119.800 0.326 0.000 2.693 354 Q HA 0.569 4.909 4.340 -0.000 0.000 0.306 354 Q C -1.809 174.359 176.000 0.280 0.000 0.969 354 Q CA -0.928 55.013 55.803 0.230 0.000 0.757 354 Q CB 2.357 31.169 28.738 0.124 0.000 1.494 354 Q HN 0.855 nan 8.270 nan 0.000 0.459 355 C N 2.486 121.945 119.300 0.265 0.000 2.255 355 C HA 0.337 4.797 4.460 -0.000 0.000 0.326 355 C C 0.055 175.185 174.990 0.233 0.000 1.258 355 C CA -0.494 58.712 59.018 0.313 0.000 1.676 355 C CB -0.237 27.780 27.740 0.461 0.000 2.314 355 C HN 0.800 nan 8.230 nan 0.000 0.509 356 D N 3.794 124.309 120.400 0.192 0.000 2.841 356 D HA -0.003 4.637 4.640 -0.000 0.000 0.244 356 D C -0.133 176.247 176.300 0.133 0.000 1.228 356 D CA 0.043 54.121 54.000 0.129 0.000 0.872 356 D CB -0.228 40.629 40.800 0.095 0.000 1.082 356 D HN 0.436 nan 8.370 nan 0.000 0.457 357 F N 0.864 120.800 119.950 -0.024 0.000 2.483 357 F HA 0.377 4.904 4.527 -0.000 0.000 0.329 357 F C 0.371 176.134 175.800 -0.062 0.000 1.064 357 F CA -1.629 56.297 58.000 -0.123 0.000 0.986 357 F CB 1.490 40.273 39.000 -0.361 0.000 1.218 357 F HN -0.331 nan 8.300 nan 0.000 0.484 358 K N 3.281 123.186 120.400 -0.824 0.000 2.436 358 K HA 0.061 4.381 4.320 -0.000 0.000 0.282 358 K C 0.267 176.811 176.600 -0.094 0.000 1.044 358 K CA 0.881 56.902 56.287 -0.444 0.000 1.028 358 K CB -0.279 31.876 32.500 -0.575 0.000 0.919 358 K HN 0.678 nan 8.250 nan 0.000 0.474 359 D N 1.222 121.618 120.400 -0.008 0.000 3.028 359 D HA -0.260 4.380 4.640 -0.000 0.000 0.211 359 D C -0.364 176.025 176.300 0.149 0.000 1.136 359 D CA 1.217 55.258 54.000 0.067 0.000 0.987 359 D CB -1.385 39.452 40.800 0.062 0.000 1.128 359 D HN 0.523 nan 8.370 nan 0.000 0.406 360 C N 2.405 121.853 119.300 0.248 0.000 2.225 360 C HA 0.249 4.709 4.460 -0.000 0.000 0.437 360 C C 0.486 175.609 174.990 0.223 0.000 1.039 360 C CA -0.524 58.680 59.018 0.311 0.000 1.406 360 C CB -1.163 26.893 27.740 0.527 0.000 1.548 360 C HN 0.007 nan 8.230 nan 0.000 0.515 361 E N 3.815 124.090 120.200 0.125 0.000 1.924 361 E HA 0.269 4.619 4.350 -0.000 0.000 0.261 361 E C -0.233 176.368 176.600 0.001 0.000 1.088 361 E CA 0.173 56.614 56.400 0.068 0.000 0.909 361 E CB 0.409 30.134 29.700 0.043 0.000 1.112 361 E HN 0.607 nan 8.360 nan 0.000 0.425 362 R N 2.176 122.651 120.500 -0.043 0.000 2.513 362 R HA 0.400 4.740 4.340 -0.000 0.000 0.301 362 R C -0.263 175.753 176.300 -0.474 0.000 0.968 362 R CA -0.766 55.170 56.100 -0.273 0.000 0.872 362 R CB 2.115 32.205 30.300 -0.350 0.000 1.177 362 R HN 0.160 nan 8.270 nan 0.000 0.444 363 R N 2.323 122.523 120.500 -0.500 0.000 2.404 363 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 363 R C -0.966 174.908 176.300 -0.711 0.000 1.025 363 R CA -0.283 55.573 56.100 -0.407 0.000 0.991 363 R CB 0.834 31.038 30.300 -0.160 0.000 1.053 363 R HN 0.337 nan 8.270 nan 0.000 0.479 364 F N 0.175 120.176 119.950 0.086 0.000 2.507 364 F HA 0.215 4.742 4.527 -0.000 0.000 0.325 364 F C 1.292 177.191 175.800 0.165 0.000 1.116 364 F CA -0.475 57.592 58.000 0.112 0.000 0.930 364 F CB 2.042 41.116 39.000 0.123 0.000 1.146 364 F HN 0.483 nan 8.300 nan 0.000 0.447 365 S N 2.623 118.490 115.700 0.279 0.000 2.343 365 S HA -0.003 4.467 4.470 -0.000 0.000 0.219 365 S C 1.098 175.868 174.600 0.284 0.000 1.033 365 S CA 1.147 59.476 58.200 0.214 0.000 1.014 365 S CB 0.069 63.361 63.200 0.154 0.000 0.915 365 S HN 0.601 nan 8.310 nan 0.000 0.435 366 R N 0.268 120.953 120.500 0.309 0.000 2.543 366 R HA 0.388 4.727 4.340 -0.000 0.000 0.268 366 R C 1.481 177.999 176.300 0.364 0.000 1.067 366 R CA 0.244 56.528 56.100 0.307 0.000 1.142 366 R CB 0.621 31.027 30.300 0.178 0.000 1.110 366 R HN 0.206 nan 8.270 nan 0.000 0.549 367 S N 0.447 116.292 115.700 0.242 0.000 2.371 367 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 367 S C 1.366 175.884 174.600 -0.135 0.000 1.036 367 S CA 1.357 59.475 58.200 -0.135 0.000 0.965 367 S CB -0.197 62.897 63.200 -0.177 0.000 0.845 367 S HN 0.809 nan 8.310 nan 0.000 0.475 368 D N 0.705 121.076 120.400 -0.048 0.000 2.190 368 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 368 D C 1.792 178.037 176.300 -0.092 0.000 0.992 368 D CA 1.074 55.041 54.000 -0.056 0.000 0.854 368 D CB -0.584 40.208 40.800 -0.013 0.000 0.936 368 D HN 0.523 nan 8.370 nan 0.000 0.462 369 Q N -0.016 119.738 119.800 -0.076 0.000 1.956 369 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 369 Q C 2.489 178.220 176.000 -0.449 0.000 0.998 369 Q CA 1.331 57.035 55.803 -0.166 0.000 0.855 369 Q CB -0.332 28.406 28.738 -0.001 0.000 0.928 369 Q HN 0.240 nan 8.270 nan 0.000 0.418 370 L N 1.558 122.485 121.223 -0.495 0.000 2.021 370 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 370 L C 2.266 178.962 176.870 -0.289 0.000 1.074 370 L CA 2.200 56.706 54.840 -0.557 0.000 0.760 370 L CB -0.689 41.275 42.059 -0.158 0.000 0.889 370 L HN 0.111 nan 8.230 nan 0.000 0.433 371 K N -0.169 120.104 120.400 -0.212 0.000 2.034 371 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 371 K C 2.389 178.915 176.600 -0.122 0.000 1.051 371 K CA 2.289 58.494 56.287 -0.138 0.000 0.931 371 K CB -0.463 31.970 32.500 -0.113 0.000 0.715 371 K HN 0.382 nan 8.250 nan 0.000 0.446 372 R N -0.850 119.569 120.500 -0.134 0.000 2.082 372 R HA -0.229 4.111 4.340 -0.000 0.000 0.234 372 R C 2.471 178.687 176.300 -0.140 0.000 1.136 372 R CA 2.177 58.214 56.100 -0.105 0.000 0.935 372 R CB -0.718 29.524 30.300 -0.097 0.000 0.842 372 R HN 0.568 nan 8.270 nan 0.000 0.430 373 H N 0.539 119.420 119.070 -0.315 0.000 2.394 373 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 373 H C 1.935 177.146 175.328 -0.195 0.000 1.113 373 H CA 2.320 58.191 56.048 -0.294 0.000 1.277 373 H CB -0.031 29.412 29.762 -0.533 0.000 1.370 373 H HN 0.325 nan 8.280 nan 0.000 0.506 374 Q N 0.799 120.473 119.800 -0.211 0.000 2.029 374 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 374 Q C 2.370 178.235 176.000 -0.224 0.000 0.999 374 Q CA 1.943 57.665 55.803 -0.135 0.000 0.857 374 Q CB -0.489 28.223 28.738 -0.044 0.000 0.926 374 Q HN 0.632 nan 8.270 nan 0.000 0.415 375 R N 0.437 120.828 120.500 -0.181 0.000 2.244 375 R HA -0.168 4.172 4.340 -0.000 0.000 0.252 375 R C 2.284 178.455 176.300 -0.214 0.000 1.177 375 R CA 1.148 57.161 56.100 -0.146 0.000 1.004 375 R CB -0.418 29.835 30.300 -0.078 0.000 0.873 375 R HN 0.247 nan 8.270 nan 0.000 0.469 376 R N 0.011 120.273 120.500 -0.397 0.000 2.120 376 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 376 R C 1.575 177.570 176.300 -0.508 0.000 1.123 376 R CA 1.336 57.149 56.100 -0.478 0.000 0.975 376 R CB 0.072 29.939 30.300 -0.723 0.000 0.866 376 R HN 0.413 nan 8.270 nan 0.000 0.446 377 H N -0.970 117.878 119.070 -0.370 0.000 2.315 377 H HA 0.001 4.557 4.556 -0.000 0.000 0.318 377 H C 2.252 177.469 175.328 -0.185 0.000 1.068 377 H CA 1.701 57.516 56.048 -0.389 0.000 1.465 377 H CB -0.958 28.397 29.762 -0.678 0.000 1.475 377 H HN 0.255 nan 8.280 nan 0.000 0.597 378 T N -0.988 113.572 114.554 0.010 0.000 2.602 378 T HA -0.240 4.110 4.350 -0.000 0.000 0.264 378 T C 1.962 176.657 174.700 -0.009 0.000 1.085 378 T CA 3.250 65.354 62.100 0.007 0.000 1.164 378 T CB -0.900 67.958 68.868 -0.016 0.000 0.860 378 T HN 0.716 nan 8.240 nan 0.000 0.442 379 G N -0.041 108.736 108.800 -0.039 0.000 2.278 379 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.210 379 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.210 379 G C 0.202 175.082 174.900 -0.035 0.000 1.000 379 G CA -0.075 45.005 45.100 -0.033 0.000 0.635 379 G HN 1.144 nan 8.290 nan 0.000 0.495 380 V N 0.736 120.625 119.914 -0.041 0.000 2.790 380 V HA 0.272 4.392 4.120 -0.000 0.000 0.304 380 V C 0.812 176.883 176.094 -0.040 0.000 1.142 380 V CA 1.234 63.503 62.300 -0.051 0.000 1.282 380 V CB 0.945 32.728 31.823 -0.067 0.000 0.877 380 V HN 0.323 nan 8.190 nan 0.000 0.504 381 K N 6.256 126.625 120.400 -0.053 0.000 2.877 381 K HA 0.330 4.650 4.320 -0.000 0.000 0.176 381 K C -1.485 175.055 176.600 -0.099 0.000 1.075 381 K CA -1.934 54.343 56.287 -0.017 0.000 0.939 381 K CB 0.910 33.393 32.500 -0.029 0.000 1.237 381 K HN 0.438 nan 8.250 nan 0.000 0.607 382 P HA -0.199 nan 4.420 nan 0.000 0.219 382 P C -0.282 176.575 177.300 -0.739 0.000 1.145 382 P CA 1.187 63.920 63.100 -0.612 0.000 0.813 382 P CB 0.055 31.178 31.700 -0.961 0.000 0.771 383 F N -0.636 119.332 119.950 0.031 0.000 2.480 383 F HA 0.605 5.132 4.527 -0.000 0.000 0.329 383 F C 0.739 176.558 175.800 0.032 0.000 1.091 383 F CA -1.109 56.926 58.000 0.060 0.000 0.972 383 F CB 1.404 40.475 39.000 0.120 0.000 1.150 383 F HN -0.284 nan 8.300 nan 0.000 0.467 384 Q N 1.162 121.080 119.800 0.198 0.000 2.375 384 Q HA 0.503 4.843 4.340 -0.000 0.000 0.271 384 Q C -1.460 174.631 176.000 0.152 0.000 1.074 384 Q CA -0.819 55.032 55.803 0.080 0.000 0.808 384 Q CB 2.313 31.062 28.738 0.017 0.000 1.327 384 Q HN 0.942 nan 8.270 nan 0.000 0.441 385 C N 4.175 123.554 119.300 0.131 0.000 2.464 385 C HA 0.273 4.733 4.460 -0.000 0.000 0.370 385 C C 1.098 176.187 174.990 0.165 0.000 1.267 385 C CA -0.347 58.826 59.018 0.259 0.000 1.781 385 C CB -0.372 27.627 27.740 0.431 0.000 2.431 385 C HN 0.948 nan 8.230 nan 0.000 0.556 386 K N 2.532 123.022 120.400 0.149 0.000 2.218 386 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 386 K C 1.915 178.547 176.600 0.054 0.000 1.046 386 K CA 1.950 58.289 56.287 0.086 0.000 0.933 386 K CB -0.150 32.395 32.500 0.076 0.000 0.728 386 K HN 0.835 nan 8.250 nan 0.000 0.454 387 T N -1.034 113.561 114.554 0.068 0.000 3.031 387 T HA -0.048 4.302 4.350 -0.000 0.000 0.236 387 T C 1.898 176.592 174.700 -0.010 0.000 1.005 387 T CA 1.062 63.131 62.100 -0.053 0.000 1.230 387 T CB -0.461 68.209 68.868 -0.331 0.000 0.913 387 T HN 0.481 nan 8.240 nan 0.000 0.419 388 C N 1.335 120.717 119.300 0.137 0.000 2.511 388 C HA 0.249 4.708 4.460 -0.000 0.000 0.277 388 C C 1.383 176.420 174.990 0.079 0.000 1.451 388 C CA -0.462 58.650 59.018 0.157 0.000 1.735 388 C CB -1.509 26.444 27.740 0.354 0.000 1.704 388 C HN 0.549 nan 8.230 nan 0.000 0.571 389 Q N -0.407 119.430 119.800 0.063 0.000 2.439 389 Q HA -0.254 4.086 4.340 -0.000 0.000 0.247 389 Q C 0.381 176.348 176.000 -0.055 0.000 0.899 389 Q CA 1.494 57.301 55.803 0.007 0.000 1.201 389 Q CB -1.468 27.267 28.738 -0.006 0.000 1.608 389 Q HN 0.927 nan 8.270 nan 0.000 0.563 390 R N 1.064 121.507 120.500 -0.094 0.000 2.357 390 R HA 0.359 4.699 4.340 -0.000 0.000 0.296 390 R C -0.615 175.338 176.300 -0.578 0.000 1.052 390 R CA -0.298 55.611 56.100 -0.318 0.000 0.988 390 R CB 0.658 30.733 30.300 -0.375 0.000 1.025 390 R HN -0.029 nan 8.270 nan 0.000 0.469 391 K N 3.266 123.333 120.400 -0.554 0.000 2.130 391 K HA 0.331 4.651 4.320 -0.000 0.000 0.268 391 K C -1.156 175.056 176.600 -0.647 0.000 0.983 391 K CA -0.365 55.643 56.287 -0.466 0.000 0.893 391 K CB 1.032 33.410 32.500 -0.203 0.000 1.066 391 K HN 0.284 nan 8.250 nan 0.000 0.450 392 F N -0.278 119.735 119.950 0.104 0.000 2.577 392 F HA 0.142 4.669 4.527 -0.000 0.000 0.318 392 F C 1.479 177.429 175.800 0.249 0.000 1.065 392 F CA -0.984 57.092 58.000 0.127 0.000 0.929 392 F CB 1.871 40.933 39.000 0.103 0.000 1.237 392 F HN 0.602 nan 8.300 nan 0.000 0.468 393 S N 0.913 116.852 115.700 0.398 0.000 2.453 393 S HA 0.138 4.608 4.470 -0.000 0.000 0.231 393 S C 0.569 175.402 174.600 0.388 0.000 1.005 393 S CA 0.502 58.884 58.200 0.302 0.000 0.949 393 S CB -0.079 63.217 63.200 0.161 0.000 0.774 393 S HN 0.638 nan 8.310 nan 0.000 0.510 394 R N 0.391 121.012 120.500 0.202 0.000 2.744 394 R HA 0.448 4.788 4.340 -0.000 0.000 0.279 394 R C 1.017 176.880 176.300 -0.729 0.000 0.977 394 R CA 0.204 56.141 56.100 -0.270 0.000 0.906 394 R CB 1.736 31.782 30.300 -0.424 0.000 1.197 394 R HN 0.276 nan 8.270 nan 0.000 0.463 395 S N 0.598 115.509 115.700 -1.315 0.000 2.368 395 S HA -0.178 4.291 4.470 -0.000 0.000 0.224 395 S C 1.376 175.717 174.600 -0.431 0.000 1.029 395 S CA 1.589 59.184 58.200 -1.009 0.000 0.988 395 S CB -0.218 62.469 63.200 -0.855 0.000 0.838 395 S HN 0.775 nan 8.310 nan 0.000 0.462 396 D N 1.405 121.577 120.400 -0.379 0.000 2.123 396 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 396 D C 1.693 177.922 176.300 -0.118 0.000 0.992 396 D CA 1.730 55.597 54.000 -0.222 0.000 0.833 396 D CB -1.006 39.655 40.800 -0.232 0.000 0.954 396 D HN 0.481 nan 8.370 nan 0.000 0.455 397 H N 0.553 119.481 119.070 -0.236 0.000 2.299 397 H HA 0.056 4.612 4.556 -0.000 0.000 0.302 397 H C 2.367 177.462 175.328 -0.387 0.000 1.078 397 H CA 0.841 56.712 56.048 -0.296 0.000 1.323 397 H CB -0.900 28.673 29.762 -0.315 0.000 1.381 397 H HN 0.171 nan 8.280 nan 0.000 0.498 398 L N 0.631 121.719 121.223 -0.224 0.000 1.990 398 L HA -0.239 4.100 4.340 -0.000 0.000 0.213 398 L C 2.521 179.389 176.870 -0.002 0.000 1.072 398 L CA 1.757 56.544 54.840 -0.087 0.000 0.755 398 L CB -0.253 41.933 42.059 0.212 0.000 0.889 398 L HN 0.124 nan 8.230 nan 0.000 0.432 399 K N -0.553 119.825 120.400 -0.035 0.000 2.107 399 K HA -0.234 4.086 4.320 -0.000 0.000 0.211 399 K C 1.862 178.455 176.600 -0.010 0.000 1.049 399 K CA 2.453 58.732 56.287 -0.013 0.000 0.927 399 K CB -0.437 32.041 32.500 -0.037 0.000 0.714 399 K HN 0.489 nan 8.250 nan 0.000 0.452 400 T N -0.677 113.860 114.554 -0.029 0.000 2.639 400 T HA -0.164 4.186 4.350 -0.000 0.000 0.261 400 T C 1.666 176.331 174.700 -0.059 0.000 1.053 400 T CA 1.753 63.835 62.100 -0.031 0.000 1.158 400 T CB -0.633 68.207 68.868 -0.047 0.000 0.863 400 T HN 0.518 nan 8.240 nan 0.000 0.413 401 H N 1.147 120.096 119.070 -0.202 0.000 2.437 401 H HA -0.132 4.424 4.556 -0.000 0.000 0.296 401 H C 1.959 177.193 175.328 -0.156 0.000 1.121 401 H CA 2.047 57.967 56.048 -0.213 0.000 1.255 401 H CB -0.732 28.825 29.762 -0.343 0.000 1.366 401 H HN 0.219 nan 8.280 nan 0.000 0.512 402 T N 0.524 114.972 114.554 -0.176 0.000 2.849 402 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 402 T C 1.822 176.409 174.700 -0.187 0.000 1.066 402 T CA 1.477 63.489 62.100 -0.147 0.000 1.130 402 T CB -0.118 68.762 68.868 0.019 0.000 0.864 402 T HN 0.506 nan 8.240 nan 0.000 0.481 403 R N 0.435 120.836 120.500 -0.165 0.000 2.276 403 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 403 R C 2.470 178.665 176.300 -0.175 0.000 1.017 403 R CA 0.778 56.812 56.100 -0.111 0.000 1.010 403 R CB -0.428 29.845 30.300 -0.046 0.000 0.900 403 R HN 0.248 nan 8.270 nan 0.000 0.469 404 T N 0.411 114.751 114.554 -0.357 0.000 2.759 404 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 404 T C 1.299 175.805 174.700 -0.323 0.000 1.042 404 T CA 1.339 63.204 62.100 -0.392 0.000 1.140 404 T CB -0.107 68.378 68.868 -0.638 0.000 0.864 404 T HN 0.390 nan 8.240 nan 0.000 0.455 405 H N 0.336 119.325 119.070 -0.134 0.000 2.337 405 H HA 0.096 4.652 4.556 -0.000 0.000 0.311 405 H C 2.876 178.172 175.328 -0.053 0.000 1.054 405 H CA 1.814 57.815 56.048 -0.079 0.000 1.385 405 H CB -1.229 28.488 29.762 -0.075 0.000 1.437 405 H HN 0.460 nan 8.280 nan 0.000 0.553 406 T N -0.615 113.979 114.554 0.066 0.000 2.721 406 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 406 T C 1.728 176.432 174.700 0.006 0.000 1.038 406 T CA 1.899 64.016 62.100 0.028 0.000 1.145 406 T CB -0.958 67.915 68.868 0.009 0.000 0.858 406 T HN 0.686 nan 8.240 nan 0.000 0.459 407 G N 1.564 110.356 108.800 -0.013 0.000 2.256 407 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.272 407 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.272 407 G C -0.324 174.562 174.900 -0.023 0.000 1.076 407 G CA 0.331 45.419 45.100 -0.021 0.000 0.882 407 G HN 1.056 nan 8.290 nan 0.000 0.497 408 E N 0.039 120.227 120.200 -0.019 0.000 2.231 408 E HA 0.637 4.987 4.350 -0.000 0.000 0.277 408 E C 0.008 176.606 176.600 -0.003 0.000 0.999 408 E CA -0.867 55.522 56.400 -0.019 0.000 0.827 408 E CB 0.560 30.250 29.700 -0.017 0.000 1.101 408 E HN 0.249 nan 8.360 nan 0.000 0.393 409 K N 4.981 125.371 120.400 -0.016 0.000 2.950 409 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 409 K C -2.340 174.240 176.600 -0.034 0.000 1.144 409 K CA -1.392 54.909 56.287 0.023 0.000 0.983 409 K CB 1.704 34.189 32.500 -0.024 0.000 1.187 409 K HN 0.323 nan 8.250 nan 0.000 0.595 410 P HA -0.076 nan 4.420 nan 0.000 0.234 410 P C -0.565 176.382 177.300 -0.588 0.000 1.167 410 P CA 0.710 63.537 63.100 -0.456 0.000 0.763 410 P CB 0.098 31.372 31.700 -0.710 0.000 0.835 411 F N 0.138 120.129 119.950 0.069 0.000 2.325 411 F HA 0.298 4.824 4.527 -0.000 0.000 0.369 411 F C 0.823 176.718 175.800 0.158 0.000 1.095 411 F CA -1.039 57.029 58.000 0.113 0.000 1.082 411 F CB 0.506 39.583 39.000 0.128 0.000 1.289 411 F HN -0.258 nan 8.300 nan 0.000 0.462 412 S N 1.050 116.904 115.700 0.256 0.000 2.554 412 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 412 S C -0.143 174.674 174.600 0.361 0.000 1.242 412 S CA -1.035 57.305 58.200 0.233 0.000 1.051 412 S CB 1.319 64.603 63.200 0.140 0.000 0.986 412 S HN 0.799 nan 8.310 nan 0.000 0.502 413 C N 4.593 124.154 119.300 0.435 0.000 2.648 413 C HA 0.296 4.755 4.460 -0.000 0.000 0.415 413 C C 1.582 176.928 174.990 0.593 0.000 1.366 413 C CA -0.517 58.912 59.018 0.684 0.000 1.756 413 C CB -0.751 27.451 27.740 0.771 0.000 2.549 413 C HN 0.934 nan 8.230 nan 0.000 0.597 414 R N 3.425 124.346 120.500 0.701 0.000 2.325 414 R HA 0.066 4.406 4.340 -0.000 0.000 0.214 414 R C -0.035 176.390 176.300 0.208 0.000 0.961 414 R CA 0.205 56.510 56.100 0.343 0.000 1.086 414 R CB -0.154 30.293 30.300 0.246 0.000 1.037 414 R HN 0.750 nan 8.270 nan 0.000 0.493 415 W N 2.041 123.340 121.300 -0.001 0.000 2.089 415 W HA 0.221 4.881 4.660 -0.000 0.000 0.362 415 W C -1.479 175.002 176.519 -0.063 0.000 1.362 415 W CA -1.969 55.298 57.345 -0.130 0.000 1.460 415 W CB -0.394 28.860 29.460 -0.343 0.000 1.204 415 W HN -0.099 nan 8.180 nan 0.000 0.657 416 P HA -0.080 nan 4.420 nan 0.000 0.254 416 P C 0.511 177.870 177.300 0.099 0.000 1.186 416 P CA 1.582 64.716 63.100 0.057 0.000 0.868 416 P CB 0.197 31.907 31.700 0.017 0.000 0.856 417 S N 0.972 116.730 115.700 0.097 0.000 2.749 417 S HA -0.294 4.176 4.470 -0.000 0.000 0.265 417 S C 0.775 175.456 174.600 0.134 0.000 1.307 417 S CA 1.051 59.310 58.200 0.098 0.000 1.452 417 S CB -2.877 60.365 63.200 0.070 0.000 1.834 417 S HN 0.626 nan 8.310 nan 0.000 0.691 418 C N 4.738 124.155 119.300 0.196 0.000 3.155 418 C HA 0.299 4.759 4.460 -0.000 0.000 0.476 418 C C 1.538 176.681 174.990 0.256 0.000 1.027 418 C CA 0.169 59.345 59.018 0.263 0.000 1.093 418 C CB -1.913 26.091 27.740 0.441 0.000 1.497 418 C HN 0.663 nan 8.230 nan 0.000 0.586 419 Q N 2.856 122.747 119.800 0.151 0.000 3.159 419 Q HA 0.192 4.532 4.340 -0.000 0.000 0.280 419 Q C -0.161 175.860 176.000 0.035 0.000 1.403 419 Q CA 0.500 56.367 55.803 0.106 0.000 0.957 419 Q CB -0.074 28.702 28.738 0.064 0.000 1.729 419 Q HN 0.664 nan 8.270 nan 0.000 0.551 420 K N 1.696 122.114 120.400 0.030 0.000 2.110 420 K HA 0.426 4.746 4.320 -0.000 0.000 0.263 420 K C -0.711 175.720 176.600 -0.281 0.000 0.975 420 K CA -0.818 55.343 56.287 -0.212 0.000 0.895 420 K CB 1.168 33.444 32.500 -0.373 0.000 1.060 420 K HN 0.089 nan 8.250 nan 0.000 0.448 421 K N 1.336 121.436 120.400 -0.500 0.000 2.267 421 K HA 0.551 4.871 4.320 -0.000 0.000 0.246 421 K C -1.107 175.058 176.600 -0.725 0.000 0.954 421 K CA -0.430 55.644 56.287 -0.355 0.000 0.824 421 K CB 0.965 33.371 32.500 -0.158 0.000 1.167 421 K HN 0.300 nan 8.250 nan 0.000 0.431 422 F N -0.221 119.781 119.950 0.086 0.000 2.588 422 F HA 0.430 4.957 4.527 -0.000 0.000 0.310 422 F C 0.910 176.837 175.800 0.212 0.000 1.082 422 F CA -1.036 57.009 58.000 0.075 0.000 0.929 422 F CB 2.049 41.051 39.000 0.003 0.000 1.254 422 F HN 0.609 nan 8.300 nan 0.000 0.455 423 A N 2.168 125.161 122.820 0.288 0.000 1.969 423 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 423 A C 1.032 178.822 177.584 0.344 0.000 1.169 423 A CA 1.017 53.205 52.037 0.251 0.000 0.635 423 A CB -0.147 18.915 19.000 0.104 0.000 0.810 423 A HN 0.702 nan 8.150 nan 0.000 0.445 424 R N -0.688 119.876 120.500 0.106 0.000 2.604 424 R HA 0.338 4.678 4.340 -0.000 0.000 0.287 424 R C 1.535 177.248 176.300 -0.979 0.000 0.970 424 R CA 0.381 56.339 56.100 -0.237 0.000 0.946 424 R CB 1.402 31.599 30.300 -0.171 0.000 1.127 424 R HN 0.419 nan 8.270 nan 0.000 0.473 425 S N 1.280 116.065 115.700 -1.525 0.000 2.359 425 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 425 S C 1.414 175.583 174.600 -0.719 0.000 1.035 425 S CA 1.850 59.073 58.200 -1.627 0.000 1.018 425 S CB -0.249 62.500 63.200 -0.752 0.000 0.876 425 S HN 0.832 nan 8.310 nan 0.000 0.448 426 D N 0.960 121.082 120.400 -0.465 0.000 2.224 426 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 426 D C 1.860 177.949 176.300 -0.351 0.000 0.965 426 D CA 1.207 55.019 54.000 -0.314 0.000 0.852 426 D CB -0.589 40.082 40.800 -0.215 0.000 0.947 426 D HN 0.671 nan 8.370 nan 0.000 0.494 427 E N -0.135 119.835 120.200 -0.384 0.000 2.160 427 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 427 E C 2.177 178.298 176.600 -0.797 0.000 0.991 427 E CA 0.585 56.733 56.400 -0.421 0.000 0.810 427 E CB -0.036 29.526 29.700 -0.230 0.000 0.742 427 E HN 0.256 nan 8.360 nan 0.000 0.466 428 L N -0.304 120.488 121.223 -0.718 0.000 2.049 428 L HA -0.083 4.257 4.340 -0.000 0.000 0.203 428 L C 2.167 178.661 176.870 -0.627 0.000 1.074 428 L CA 1.267 55.648 54.840 -0.765 0.000 0.749 428 L CB -0.697 41.188 42.059 -0.290 0.000 0.907 428 L HN -0.022 nan 8.230 nan 0.000 0.439 429 V N 0.602 120.248 119.914 -0.446 0.000 2.278 429 V HA -0.375 3.744 4.120 -0.000 0.000 0.251 429 V C 2.881 178.836 176.094 -0.233 0.000 1.062 429 V CA 2.466 64.599 62.300 -0.279 0.000 1.038 429 V CB -0.801 30.917 31.823 -0.174 0.000 0.646 429 V HN 0.575 nan 8.190 nan 0.000 0.447 430 R N -1.298 119.035 120.500 -0.278 0.000 2.189 430 R HA -0.188 4.152 4.340 -0.000 0.000 0.223 430 R C 2.308 178.460 176.300 -0.246 0.000 1.092 430 R CA 1.430 57.397 56.100 -0.223 0.000 0.989 430 R CB -0.276 29.897 30.300 -0.211 0.000 0.876 430 R HN 0.765 nan 8.270 nan 0.000 0.457 431 H N -0.308 118.476 119.070 -0.478 0.000 2.299 431 H HA -0.091 4.465 4.556 -0.000 0.000 0.302 431 H C 1.470 176.625 175.328 -0.288 0.000 1.078 431 H CA 2.426 58.211 56.048 -0.438 0.000 1.323 431 H CB -0.382 29.042 29.762 -0.563 0.000 1.381 431 H HN 0.376 nan 8.280 nan 0.000 0.498 432 H N -0.257 118.558 119.070 -0.426 0.000 2.289 432 H HA -0.159 4.397 4.556 -0.000 0.000 0.294 432 H C 1.757 176.887 175.328 -0.330 0.000 1.095 432 H CA 0.818 56.637 56.048 -0.381 0.000 1.256 432 H CB 0.032 29.839 29.762 0.076 0.000 1.359 432 H HN 0.414 nan 8.280 nan 0.000 0.487 433 N N 0.538 119.217 118.700 -0.036 0.000 2.503 433 N HA -0.146 4.594 4.740 -0.000 0.000 0.189 433 N C 1.388 176.820 175.510 -0.130 0.000 1.048 433 N CA 1.228 54.252 53.050 -0.045 0.000 0.905 433 N CB -0.097 38.365 38.487 -0.041 0.000 0.951 433 N HN 0.526 nan 8.380 nan 0.000 0.446 434 M N -1.057 118.382 119.600 -0.269 0.000 2.465 434 M HA 0.059 4.539 4.480 -0.000 0.000 0.249 434 M C 0.423 176.506 176.300 -0.362 0.000 1.130 434 M CA 0.026 55.163 55.300 -0.272 0.000 1.067 434 M CB 0.216 32.663 32.600 -0.254 0.000 1.394 434 M HN 0.004 nan 8.290 nan 0.000 0.483 435 H N 0.000 118.709 119.070 -0.601 0.000 2.539 435 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 435 H CA 0.000 55.549 56.048 -0.832 0.000 1.023 435 H CB 0.000 28.472 29.762 -2.151 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496