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 3bgf_1_S DATA FIRST_RESID 323 DATA SEQUENCE cPFGEVFNAT KFPSVYAWER KKISNcVADY SVLYNSTFFS TFKcYGVSAT DATA SEQUENCE KLNDLCFSNV YADSFVVKGD DVRQIAPGQT GVIADYNYKL PDDFMGcVLA DATA SEQUENCE WNTRNIDATS TGNYNYKYRY LRHGKLRPFE RDISNVPFSP DGKPcTPPAL DATA SEQUENCE NcYWPLNDYG FYTTTGIGYQ PYRVVVLSF 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 323 c HA 0.000 nan 4.570 nan 0.000 0.325 323 c C 0.000 174.213 174.090 0.205 0.000 1.270 323 c CA 0.000 56.424 56.329 0.159 0.000 1.963 323 c CB 0.000 42.581 42.510 0.118 0.000 2.134 324 P HA 0.471 nan 4.420 nan 0.000 0.292 324 P C -0.464 176.813 177.300 -0.039 0.000 1.326 324 P CA 0.081 63.222 63.100 0.069 0.000 0.787 324 P CB 0.260 31.969 31.700 0.015 0.000 0.903 325 F N 0.873 120.911 119.950 0.147 0.000 2.680 325 F HA 0.221 4.750 4.527 0.004 0.000 0.290 325 F C 2.467 178.434 175.800 0.278 0.000 1.114 325 F CA 0.281 58.437 58.000 0.261 0.000 1.333 325 F CB -0.304 38.928 39.000 0.387 0.000 1.091 325 F HN 0.350 nan 8.300 nan 0.000 0.606 326 G N 0.057 109.061 108.800 0.339 0.000 2.498 326 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 326 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 326 G C 1.299 176.307 174.900 0.181 0.000 1.119 326 G CA 0.727 45.959 45.100 0.219 0.000 0.766 326 G HN 0.368 nan 8.290 nan 0.000 0.552 327 E N -0.689 119.598 120.200 0.146 0.000 2.447 327 E HA 0.125 4.476 4.350 0.002 0.000 0.195 327 E C 1.998 178.643 176.600 0.074 0.000 1.028 327 E CA -0.090 56.362 56.400 0.087 0.000 0.876 327 E CB 0.535 30.255 29.700 0.033 0.000 0.885 327 E HN 0.383 nan 8.360 nan 0.000 0.500 328 V N -0.380 119.594 119.914 0.101 0.000 2.743 328 V HA -0.028 4.093 4.120 0.002 0.000 0.237 328 V C 1.521 177.710 176.094 0.158 0.000 1.113 328 V CA 0.745 63.049 62.300 0.005 0.000 1.141 328 V CB -0.295 31.423 31.823 -0.175 0.000 0.873 328 V HN 0.136 nan 8.190 nan 0.000 0.486 329 F N 1.227 121.396 119.950 0.365 0.000 2.163 329 F HA -0.021 4.507 4.527 0.002 0.000 0.297 329 F C 1.923 177.969 175.800 0.409 0.000 1.094 329 F CA 1.221 59.494 58.000 0.454 0.000 1.290 329 F CB -0.235 38.908 39.000 0.238 0.000 1.017 329 F HN 0.201 nan 8.300 nan 0.000 0.483 330 N N 0.503 119.455 118.700 0.421 0.000 2.313 330 N HA 0.176 4.917 4.740 0.002 0.000 0.207 330 N C 0.079 175.756 175.510 0.279 0.000 1.141 330 N CA 0.180 53.399 53.050 0.282 0.000 0.830 330 N CB -0.270 38.302 38.487 0.141 0.000 1.008 330 N HN 0.011 nan 8.380 nan 0.000 0.481 331 A N 0.084 123.118 122.820 0.357 0.000 2.546 331 A HA 0.112 4.433 4.320 0.002 0.000 0.243 331 A C 1.492 179.265 177.584 0.316 0.000 1.063 331 A CA 0.107 52.320 52.037 0.293 0.000 0.757 331 A CB 0.163 19.315 19.000 0.254 0.000 0.991 331 A HN 0.226 nan 8.150 nan 0.000 0.503 332 T N 1.625 116.306 114.554 0.211 0.000 2.665 332 T HA -0.116 4.235 4.350 0.002 0.000 0.268 332 T C 0.754 175.590 174.700 0.226 0.000 1.035 332 T CA 2.169 64.378 62.100 0.182 0.000 1.151 332 T CB -0.298 68.643 68.868 0.123 0.000 0.862 332 T HN 0.841 nan 8.240 nan 0.000 0.438 333 K N 0.065 120.620 120.400 0.258 0.000 2.471 333 K HA 0.549 4.871 4.320 0.002 0.000 0.252 333 K C -1.511 175.336 176.600 0.411 0.000 0.938 333 K CA -0.817 55.648 56.287 0.297 0.000 0.796 333 K CB 1.487 34.092 32.500 0.175 0.000 1.161 333 K HN -0.113 nan 8.250 nan 0.000 0.425 334 F N 2.707 122.770 119.950 0.189 0.000 2.378 334 F HA 0.473 5.002 4.527 0.003 0.000 0.325 334 F C -1.804 174.174 175.800 0.296 0.000 1.097 334 F CA -2.117 56.003 58.000 0.200 0.000 1.079 334 F CB 0.764 39.840 39.000 0.127 0.000 1.240 334 F HN 0.535 nan 8.300 nan 0.000 0.519 335 P HA 0.293 nan 4.420 nan 0.000 0.283 335 P C -1.042 176.536 177.300 0.463 0.000 1.278 335 P CA -0.570 62.708 63.100 0.296 0.000 0.834 335 P CB 1.121 32.904 31.700 0.139 0.000 1.150 336 S N -0.351 115.569 115.700 0.367 0.000 2.576 336 S HA 0.025 4.496 4.470 0.002 0.000 0.276 336 S C 1.532 176.347 174.600 0.358 0.000 1.339 336 S CA -0.541 57.943 58.200 0.472 0.000 1.039 336 S CB 0.660 64.130 63.200 0.450 0.000 0.902 336 S HN 0.402 nan 8.310 nan 0.000 0.516 337 V N 4.043 124.209 119.914 0.420 0.000 2.332 337 V HA -0.206 3.916 4.120 0.002 0.000 0.248 337 V C 1.770 177.990 176.094 0.208 0.000 1.055 337 V CA 2.336 64.703 62.300 0.112 0.000 1.038 337 V CB -0.833 30.985 31.823 -0.010 0.000 0.651 337 V HN 0.997 nan 8.190 nan 0.000 0.450 338 Y N 0.721 121.163 120.300 0.236 0.000 2.421 338 Y HA 0.282 4.833 4.550 0.003 0.000 0.292 338 Y C 1.579 177.596 175.900 0.195 0.000 1.136 338 Y CA 1.162 59.403 58.100 0.235 0.000 1.255 338 Y CB -0.666 37.899 38.460 0.174 0.000 0.991 338 Y HN 0.210 nan 8.280 nan 0.000 0.552 339 A N 1.870 124.268 122.820 -0.703 0.000 2.827 339 A HA 0.219 4.540 4.320 0.002 0.000 0.300 339 A C -0.062 177.373 177.584 -0.248 0.000 1.237 339 A CA -0.704 50.930 52.037 -0.671 0.000 0.964 339 A CB -1.266 17.193 19.000 -0.902 0.000 1.143 339 A HN 0.524 nan 8.150 nan 0.000 0.554 340 W N 0.585 121.828 121.300 -0.094 0.000 2.314 340 W HA 0.290 4.952 4.660 0.003 0.000 0.339 340 W C -0.755 175.790 176.519 0.044 0.000 1.293 340 W CA -0.038 57.335 57.345 0.046 0.000 1.288 340 W CB -0.045 29.466 29.460 0.086 0.000 1.186 340 W HN 0.379 nan 8.180 nan 0.000 0.566 341 E N 2.209 122.536 120.200 0.211 0.000 2.191 341 E HA 0.396 4.747 4.350 0.002 0.000 0.274 341 E C -0.606 176.101 176.600 0.179 0.000 0.948 341 E CA -1.034 55.395 56.400 0.047 0.000 0.802 341 E CB 2.260 31.945 29.700 -0.025 0.000 1.137 341 E HN 0.374 nan 8.360 nan 0.000 0.397 342 R N 2.489 123.053 120.500 0.106 0.000 2.494 342 R HA 0.341 4.682 4.340 0.002 0.000 0.305 342 R C -1.077 175.268 176.300 0.076 0.000 0.959 342 R CA -0.661 55.542 56.100 0.171 0.000 0.864 342 R CB 1.161 31.602 30.300 0.235 0.000 1.159 342 R HN 0.344 nan 8.270 nan 0.000 0.446 343 K N 3.183 123.620 120.400 0.062 0.000 2.207 343 K HA 0.276 4.597 4.320 0.002 0.000 0.255 343 K C -1.158 175.475 176.600 0.055 0.000 0.941 343 K CA -0.988 55.309 56.287 0.016 0.000 0.825 343 K CB 1.183 33.645 32.500 -0.064 0.000 1.119 343 K HN 0.571 nan 8.250 nan 0.000 0.430 344 K N 2.714 123.140 120.400 0.043 0.000 2.183 344 K HA 0.409 4.730 4.320 0.002 0.000 0.274 344 K C -0.944 175.603 176.600 -0.087 0.000 1.009 344 K CA -0.353 55.941 56.287 0.012 0.000 0.888 344 K CB 1.031 33.571 32.500 0.066 0.000 1.078 344 K HN 0.274 nan 8.250 nan 0.000 0.459 345 I N 2.688 123.169 120.570 -0.150 0.000 2.436 345 I HA 0.452 4.623 4.170 0.002 0.000 0.289 345 I C -0.873 175.199 176.117 -0.074 0.000 1.010 345 I CA 0.396 61.626 61.300 -0.118 0.000 1.098 345 I CB 1.874 39.787 38.000 -0.145 0.000 1.266 345 I HN 1.011 nan 8.210 nan 0.000 0.434 346 S N 3.888 119.574 115.700 -0.023 0.000 2.615 346 S HA 0.607 5.078 4.470 0.002 0.000 0.269 346 S C -0.846 173.778 174.600 0.039 0.000 1.161 346 S CA -0.997 57.211 58.200 0.014 0.000 0.817 346 S CB 1.578 64.770 63.200 -0.015 0.000 1.131 346 S HN 0.472 nan 8.310 nan 0.000 0.467 347 N N 0.028 118.760 118.700 0.052 0.000 2.681 347 N HA -0.125 4.616 4.740 0.002 0.000 0.259 347 N C -0.082 175.464 175.510 0.059 0.000 1.066 347 N CA 1.142 54.221 53.050 0.049 0.000 0.717 347 N CB -2.203 36.303 38.487 0.032 0.000 0.885 347 N HN 1.687 nan 8.380 nan 0.000 0.547 348 c N -3.618 115.031 118.600 0.081 0.000 3.179 348 c HA 0.761 5.332 4.570 0.002 0.000 0.301 348 c C -1.070 173.084 174.090 0.107 0.000 1.351 348 c CA -0.261 56.119 56.329 0.086 0.000 1.143 348 c CB 0.931 43.503 42.510 0.103 0.000 1.493 348 c HN 0.801 nan 8.230 nan 0.000 0.406 349 V N -1.944 118.025 119.914 0.091 0.000 3.242 349 V HA 1.009 5.130 4.120 0.002 0.000 0.298 349 V C -0.416 175.667 176.094 -0.018 0.000 1.352 349 V CA -0.056 62.275 62.300 0.052 0.000 1.052 349 V CB 0.929 32.752 31.823 -0.001 0.000 1.101 349 V HN 2.841 nan 8.190 nan 0.000 0.446 350 A N 1.332 124.020 122.820 -0.220 0.000 2.497 350 A HA 0.674 4.995 4.320 0.002 0.000 0.280 350 A C -0.847 176.365 177.584 -0.621 0.000 1.065 350 A CA -0.321 51.523 52.037 -0.321 0.000 0.781 350 A CB 0.791 19.614 19.000 -0.295 0.000 1.289 350 A HN 1.387 nan 8.150 nan 0.000 0.415 351 D N 2.212 122.372 120.400 -0.399 0.000 2.819 351 D HA -0.139 4.503 4.640 0.002 0.000 0.236 351 D C -0.020 176.083 176.300 -0.330 0.000 1.181 351 D CA 0.494 54.287 54.000 -0.345 0.000 0.855 351 D CB -0.070 40.630 40.800 -0.168 0.000 1.146 351 D HN 0.495 nan 8.370 nan 0.000 0.540 352 Y N 1.052 121.321 120.300 -0.051 0.000 2.553 352 Y HA -0.015 4.536 4.550 0.002 0.000 0.303 352 Y C 2.215 178.109 175.900 -0.010 0.000 1.194 352 Y CA -0.053 58.029 58.100 -0.029 0.000 1.305 352 Y CB -0.085 38.385 38.460 0.018 0.000 1.045 352 Y HN 0.297 nan 8.280 nan 0.000 0.514 353 S N -0.448 115.294 115.700 0.070 0.000 2.395 353 S HA -0.125 4.346 4.470 0.002 0.000 0.225 353 S C 2.250 176.859 174.600 0.015 0.000 1.027 353 S CA 1.143 59.382 58.200 0.067 0.000 0.965 353 S CB -0.562 62.656 63.200 0.029 0.000 0.812 353 S HN 0.467 nan 8.310 nan 0.000 0.482 354 V N 1.096 120.992 119.914 -0.030 0.000 2.828 354 V HA -0.080 4.041 4.120 0.002 0.000 0.260 354 V C 1.542 177.616 176.094 -0.032 0.000 1.101 354 V CA 1.349 63.615 62.300 -0.057 0.000 1.123 354 V CB -1.056 30.709 31.823 -0.098 0.000 0.704 354 V HN 0.517 nan 8.190 nan 0.000 0.493 355 L N -3.474 117.758 121.223 0.014 0.000 2.840 355 L HA 0.428 4.770 4.340 0.002 0.000 0.249 355 L C 2.111 178.982 176.870 0.001 0.000 1.119 355 L CA 0.595 55.502 54.840 0.111 0.000 0.930 355 L CB -1.116 40.967 42.059 0.039 0.000 1.295 355 L HN 0.153 nan 8.230 nan 0.000 0.534 356 Y N 1.411 121.549 120.300 -0.270 0.000 2.397 356 Y HA 0.184 4.735 4.550 0.002 0.000 0.292 356 Y C 0.661 176.369 175.900 -0.320 0.000 1.115 356 Y CA 0.850 58.588 58.100 -0.604 0.000 1.208 356 Y CB 0.244 38.392 38.460 -0.519 0.000 1.046 356 Y HN 0.242 nan 8.280 nan 0.000 0.552 357 N N 0.625 119.135 118.700 -0.316 0.000 2.558 357 N HA 0.121 4.862 4.740 0.002 0.000 0.281 357 N C -1.193 174.220 175.510 -0.161 0.000 1.219 357 N CA -0.105 52.755 53.050 -0.317 0.000 0.942 357 N CB 0.987 39.369 38.487 -0.174 0.000 1.241 357 N HN -0.001 nan 8.380 nan 0.000 0.511 358 S N -1.231 114.410 115.700 -0.098 0.000 2.513 358 S HA 0.296 4.767 4.470 0.002 0.000 0.299 358 S C 1.000 175.617 174.600 0.029 0.000 1.087 358 S CA -0.592 57.608 58.200 -0.001 0.000 1.012 358 S CB 0.958 64.207 63.200 0.081 0.000 1.044 358 S HN 0.190 nan 8.310 nan 0.000 0.485 359 T N 4.284 118.838 114.554 0.000 0.000 3.007 359 T HA -0.014 4.337 4.350 0.002 0.000 0.270 359 T C 1.239 175.930 174.700 -0.016 0.000 1.107 359 T CA 0.815 62.911 62.100 -0.006 0.000 1.118 359 T CB -0.434 68.421 68.868 -0.021 0.000 0.889 359 T HN 0.655 nan 8.240 nan 0.000 0.506 360 F N 1.375 121.188 119.950 -0.228 0.000 2.126 360 F HA 0.087 4.615 4.527 0.002 0.000 0.299 360 F C 0.269 175.750 175.800 -0.532 0.000 1.096 360 F CA 0.584 58.294 58.000 -0.484 0.000 1.255 360 F CB -0.250 38.275 39.000 -0.793 0.000 0.997 360 F HN 0.056 nan 8.300 nan 0.000 0.479 361 F N -0.020 119.921 119.950 -0.015 0.000 2.394 361 F HA 0.207 4.735 4.527 0.002 0.000 0.340 361 F C 1.531 177.382 175.800 0.085 0.000 1.105 361 F CA 0.035 58.065 58.000 0.051 0.000 1.124 361 F CB 1.166 40.318 39.000 0.253 0.000 1.145 361 F HN -0.129 nan 8.300 nan 0.000 0.505 362 S N -0.353 115.535 115.700 0.314 0.000 2.503 362 S HA 0.175 4.646 4.470 0.002 0.000 0.215 362 S C 0.415 175.172 174.600 0.261 0.000 1.003 362 S CA 0.079 58.425 58.200 0.243 0.000 0.910 362 S CB -0.006 63.358 63.200 0.273 0.000 0.790 362 S HN 0.561 nan 8.310 nan 0.000 0.514 363 T N 1.730 116.489 114.554 0.343 0.000 2.991 363 T HA 0.587 4.938 4.350 0.002 0.000 0.303 363 T C -2.095 172.797 174.700 0.320 0.000 1.015 363 T CA -0.323 61.940 62.100 0.272 0.000 1.007 363 T CB 1.425 70.408 68.868 0.192 0.000 1.034 363 T HN 0.223 nan 8.240 nan 0.000 0.446 364 F N 3.602 123.623 119.950 0.118 0.000 3.094 364 F HA 0.431 4.959 4.527 0.002 0.000 0.385 364 F C -0.830 175.001 175.800 0.052 0.000 1.231 364 F CA -0.664 57.380 58.000 0.073 0.000 1.207 364 F CB 0.750 39.786 39.000 0.060 0.000 1.703 364 F HN 0.294 nan 8.300 nan 0.000 0.610 365 K N 4.629 125.077 120.400 0.080 0.000 2.450 365 K HA 0.566 4.887 4.320 0.002 0.000 0.257 365 K C -1.247 175.230 176.600 -0.204 0.000 0.953 365 K CA -0.632 55.620 56.287 -0.059 0.000 0.844 365 K CB 1.636 34.066 32.500 -0.117 0.000 1.103 365 K HN 0.342 nan 8.250 nan 0.000 0.429 366 c N 2.956 121.439 118.600 -0.196 0.000 2.319 366 c HA 0.458 5.029 4.570 0.002 0.000 0.335 366 c C -0.487 173.441 174.090 -0.270 0.000 1.274 366 c CA -0.919 55.343 56.329 -0.111 0.000 1.806 366 c CB -0.916 41.599 42.510 0.007 0.000 2.329 366 c HN 0.666 nan 8.230 nan 0.000 0.524 367 Y N 0.533 120.891 120.300 0.097 0.000 2.377 367 Y HA 0.581 5.132 4.550 0.002 0.000 0.339 367 Y C 1.185 177.061 175.900 -0.041 0.000 1.011 367 Y CA 0.572 58.722 58.100 0.083 0.000 1.093 367 Y CB 1.442 40.057 38.460 0.259 0.000 1.201 367 Y HN 0.973 nan 8.280 nan 0.000 0.455 368 G N 0.611 109.486 108.800 0.125 0.000 2.220 368 G HA2 -0.265 3.696 3.960 0.002 0.000 0.269 368 G HA3 -0.265 3.696 3.960 0.002 0.000 0.269 368 G C -0.070 174.837 174.900 0.012 0.000 0.977 368 G CA 0.675 45.807 45.100 0.053 0.000 0.634 368 G HN 0.562 nan 8.290 nan 0.000 0.539 369 V N -1.200 118.712 119.914 -0.004 0.000 3.624 369 V HA 0.916 5.037 4.120 0.002 0.000 0.297 369 V C 0.392 176.459 176.094 -0.043 0.000 1.319 369 V CA 0.026 62.307 62.300 -0.031 0.000 0.990 369 V CB 1.635 33.426 31.823 -0.054 0.000 1.247 369 V HN 0.765 nan 8.190 nan 0.000 0.476 370 S N -1.259 114.398 115.700 -0.071 0.000 2.720 370 S HA 0.612 5.083 4.470 0.002 0.000 0.278 370 S C 0.546 175.065 174.600 -0.134 0.000 1.172 370 S CA 0.148 58.296 58.200 -0.087 0.000 1.019 370 S CB 1.367 64.518 63.200 -0.081 0.000 1.049 370 S HN 1.108 nan 8.310 nan 0.000 0.483 371 A N 3.724 126.457 122.820 -0.145 0.000 1.908 371 A HA -0.070 4.251 4.320 0.002 0.000 0.218 371 A C 2.191 179.464 177.584 -0.518 0.000 1.181 371 A CA 2.626 54.506 52.037 -0.261 0.000 0.627 371 A CB -1.569 17.301 19.000 -0.217 0.000 0.818 371 A HN 1.061 nan 8.150 nan 0.000 0.445 372 T N -1.097 113.201 114.554 -0.428 0.000 2.612 372 T HA -0.090 4.261 4.350 0.002 0.000 0.259 372 T C 1.197 175.770 174.700 -0.213 0.000 1.065 372 T CA 1.279 63.156 62.100 -0.371 0.000 1.167 372 T CB -0.492 68.259 68.868 -0.194 0.000 0.863 372 T HN 0.415 nan 8.240 nan 0.000 0.407 373 K N 1.737 122.052 120.400 -0.142 0.000 3.233 373 K HA 0.344 4.666 4.320 0.002 0.000 0.283 373 K C 0.949 177.493 176.600 -0.093 0.000 1.209 373 K CA -0.181 56.050 56.287 -0.092 0.000 1.197 373 K CB -0.303 32.154 32.500 -0.072 0.000 1.431 373 K HN 0.355 nan 8.250 nan 0.000 0.326 374 L N 0.194 121.355 121.223 -0.103 0.000 2.357 374 L HA 0.033 4.374 4.340 0.002 0.000 0.211 374 L C 1.242 178.148 176.870 0.059 0.000 1.075 374 L CA 0.347 55.115 54.840 -0.121 0.000 0.830 374 L CB 0.256 42.155 42.059 -0.266 0.000 0.996 374 L HN 0.355 nan 8.230 nan 0.000 0.467 375 N N 0.453 119.257 118.700 0.173 0.000 2.575 375 N HA -0.086 4.655 4.740 0.002 0.000 0.192 375 N C -0.061 175.499 175.510 0.085 0.000 1.200 375 N CA 0.628 53.816 53.050 0.229 0.000 0.897 375 N CB 0.016 38.584 38.487 0.136 0.000 0.990 375 N HN 0.304 nan 8.380 nan 0.000 0.449 376 D N 0.114 120.528 120.400 0.024 0.000 2.463 376 D HA 0.222 4.864 4.640 0.002 0.000 0.224 376 D C -0.086 176.161 176.300 -0.088 0.000 1.174 376 D CA 0.102 54.083 54.000 -0.031 0.000 0.829 376 D CB 0.769 41.543 40.800 -0.044 0.000 0.993 376 D HN 0.160 nan 8.370 nan 0.000 0.497 377 L N 0.140 121.301 121.223 -0.103 0.000 2.401 377 L HA 0.444 4.785 4.340 0.002 0.000 0.266 377 L C -0.621 175.980 176.870 -0.449 0.000 0.991 377 L CA -0.763 53.877 54.840 -0.335 0.000 0.818 377 L CB 2.731 44.527 42.059 -0.438 0.000 1.321 377 L HN -0.120 nan 8.230 nan 0.000 0.413 378 C N 1.927 120.867 119.300 -0.600 0.000 2.358 378 C HA 0.743 5.204 4.460 0.002 0.000 0.342 378 C C -0.465 174.074 174.990 -0.752 0.000 1.234 378 C CA -0.680 58.078 59.018 -0.433 0.000 1.969 378 C CB 0.329 27.934 27.740 -0.225 0.000 2.346 378 C HN 0.433 nan 8.230 nan 0.000 0.525 379 F N 0.586 120.557 119.950 0.035 0.000 2.591 379 F HA 0.388 4.916 4.527 0.002 0.000 0.309 379 F C 1.125 176.959 175.800 0.056 0.000 1.098 379 F CA -0.635 57.400 58.000 0.058 0.000 0.937 379 F CB 1.728 40.806 39.000 0.130 0.000 1.250 379 F HN 0.624 nan 8.300 nan 0.000 0.447 380 S N 0.238 116.078 115.700 0.233 0.000 2.421 380 S HA 0.163 4.635 4.470 0.002 0.000 0.224 380 S C 0.258 174.913 174.600 0.091 0.000 1.035 380 S CA 0.445 58.722 58.200 0.129 0.000 0.953 380 S CB -0.146 63.112 63.200 0.097 0.000 0.810 380 S HN 0.526 nan 8.310 nan 0.000 0.497 381 N N 0.492 119.255 118.700 0.104 0.000 2.314 381 N HA 0.664 5.406 4.740 0.002 0.000 0.294 381 N C -1.874 173.546 175.510 -0.150 0.000 1.029 381 N CA -0.453 52.529 53.050 -0.112 0.000 0.845 381 N CB 2.188 40.616 38.487 -0.097 0.000 1.321 381 N HN 0.087 nan 8.380 nan 0.000 0.481 382 V N 3.185 122.871 119.914 -0.380 0.000 2.532 382 V HA 0.349 4.470 4.120 0.002 0.000 0.294 382 V C -1.396 174.428 176.094 -0.449 0.000 1.036 382 V CA -0.677 61.437 62.300 -0.311 0.000 0.876 382 V CB 0.622 32.438 31.823 -0.012 0.000 1.012 382 V HN 0.540 nan 8.190 nan 0.000 0.432 383 Y N 2.708 122.922 120.300 -0.143 0.000 2.331 383 Y HA 0.768 5.318 4.550 0.001 0.000 0.338 383 Y C 0.521 176.365 175.900 -0.093 0.000 0.992 383 Y CA -0.632 57.409 58.100 -0.098 0.000 1.121 383 Y CB 1.985 40.388 38.460 -0.096 0.000 1.184 383 Y HN 0.694 nan 8.280 nan 0.000 0.469 384 A N 3.011 125.878 122.820 0.079 0.000 2.304 384 A HA 0.606 4.927 4.320 0.002 0.000 0.323 384 A C -1.146 176.479 177.584 0.067 0.000 1.195 384 A CA -0.759 51.292 52.037 0.023 0.000 0.826 384 A CB 0.439 19.399 19.000 -0.067 0.000 1.184 384 A HN 0.665 nan 8.150 nan 0.000 0.496 385 D N 1.582 122.021 120.400 0.065 0.000 2.308 385 D HA 0.543 5.184 4.640 0.002 0.000 0.242 385 D C -0.554 175.719 176.300 -0.045 0.000 1.059 385 D CA 0.165 54.247 54.000 0.137 0.000 0.830 385 D CB 1.801 42.710 40.800 0.182 0.000 1.161 385 D HN 0.306 nan 8.370 nan 0.000 0.494 386 S N 1.588 117.283 115.700 -0.008 0.000 2.501 386 S HA 0.883 5.354 4.470 0.002 0.000 0.301 386 S C -0.496 174.145 174.600 0.069 0.000 1.096 386 S CA -0.706 57.345 58.200 -0.247 0.000 1.063 386 S CB 0.919 63.700 63.200 -0.699 0.000 1.042 386 S HN 0.465 nan 8.310 nan 0.000 0.494 387 F N -1.131 118.915 119.950 0.159 0.000 3.069 387 F HA 0.590 5.117 4.527 0.001 0.000 0.333 387 F C -2.254 173.660 175.800 0.190 0.000 1.111 387 F CA -1.315 56.823 58.000 0.230 0.000 0.868 387 F CB 0.246 39.334 39.000 0.147 0.000 1.409 387 F HN 0.313 nan 8.300 nan 0.000 0.450 388 V N 2.053 122.218 119.914 0.418 0.000 2.680 388 V HA 0.870 4.991 4.120 0.002 0.000 0.309 388 V C -0.598 175.618 176.094 0.203 0.000 1.052 388 V CA -0.253 62.046 62.300 -0.002 0.000 0.908 388 V CB 1.660 33.110 31.823 -0.622 0.000 1.001 388 V HN 1.276 nan 8.190 nan 0.000 0.431 389 V N 1.659 121.578 119.914 0.009 0.000 3.159 389 V HA 0.706 4.827 4.120 0.002 0.000 0.308 389 V C -0.532 175.379 176.094 -0.306 0.000 1.190 389 V CA -1.241 61.028 62.300 -0.051 0.000 1.037 389 V CB 1.970 33.873 31.823 0.133 0.000 1.060 389 V HN 0.929 nan 8.190 nan 0.000 0.437 390 K N 1.090 121.162 120.400 -0.547 0.000 2.168 390 K HA 0.566 4.887 4.320 0.002 0.000 0.258 390 K C 1.208 177.655 176.600 -0.254 0.000 1.010 390 K CA 0.221 56.338 56.287 -0.282 0.000 0.929 390 K CB 0.958 33.289 32.500 -0.281 0.000 0.998 390 K HN 1.041 nan 8.250 nan 0.000 0.479 391 G N 1.909 110.562 108.800 -0.246 0.000 2.631 391 G HA2 -0.339 3.623 3.960 0.002 0.000 0.219 391 G HA3 -0.339 3.623 3.960 0.002 0.000 0.219 391 G C 0.820 175.458 174.900 -0.436 0.000 1.214 391 G CA 1.280 46.024 45.100 -0.592 0.000 0.785 391 G HN 0.856 nan 8.290 nan 0.000 0.596 392 D N 0.817 121.025 120.400 -0.320 0.000 2.271 392 D HA -0.058 4.583 4.640 0.002 0.000 0.207 392 D C 1.721 177.892 176.300 -0.215 0.000 0.983 392 D CA 0.921 54.761 54.000 -0.265 0.000 0.878 392 D CB -0.186 40.432 40.800 -0.304 0.000 0.920 392 D HN 0.234 nan 8.370 nan 0.000 0.479 393 D N -0.703 119.575 120.400 -0.203 0.000 2.355 393 D HA -0.016 4.625 4.640 0.002 0.000 0.218 393 D C 2.062 178.299 176.300 -0.105 0.000 1.004 393 D CA 0.042 53.966 54.000 -0.127 0.000 0.880 393 D CB 0.372 41.139 40.800 -0.055 0.000 0.911 393 D HN 0.094 nan 8.370 nan 0.000 0.528 394 V N 1.658 121.474 119.914 -0.164 0.000 2.358 394 V HA -0.271 3.851 4.120 0.002 0.000 0.246 394 V C 2.366 178.418 176.094 -0.070 0.000 1.047 394 V CA 1.751 63.975 62.300 -0.126 0.000 1.035 394 V CB -0.552 31.137 31.823 -0.224 0.000 0.658 394 V HN 0.225 nan 8.190 nan 0.000 0.452 395 R N 1.281 121.732 120.500 -0.082 0.000 2.303 395 R HA -0.178 4.163 4.340 0.002 0.000 0.225 395 R C 1.733 178.008 176.300 -0.042 0.000 1.114 395 R CA 1.472 57.546 56.100 -0.043 0.000 1.007 395 R CB -0.833 29.437 30.300 -0.050 0.000 0.861 395 R HN 0.552 nan 8.270 nan 0.000 0.471 396 Q N 0.319 120.087 119.800 -0.055 0.000 2.444 396 Q HA 0.123 4.465 4.340 0.002 0.000 0.206 396 Q C -0.126 175.837 176.000 -0.062 0.000 0.948 396 Q CA 0.160 55.924 55.803 -0.064 0.000 0.946 396 Q CB 0.401 29.098 28.738 -0.068 0.000 1.027 396 Q HN 0.361 nan 8.270 nan 0.000 0.513 397 I N 1.386 121.936 120.570 -0.033 0.000 2.234 397 I HA 0.396 4.567 4.170 0.002 0.000 0.287 397 I C -0.131 175.915 176.117 -0.117 0.000 1.131 397 I CA -0.112 61.169 61.300 -0.031 0.000 1.335 397 I CB -0.642 37.381 38.000 0.039 0.000 1.511 397 I HN -0.100 nan 8.210 nan 0.000 0.588 398 A N 7.155 129.831 122.820 -0.241 0.000 2.597 398 A HA 0.738 5.060 4.320 0.002 0.000 0.292 398 A C -2.941 174.388 177.584 -0.425 0.000 1.057 398 A CA -0.887 50.875 52.037 -0.459 0.000 0.674 398 A CB 1.448 20.299 19.000 -0.248 0.000 1.278 398 A HN 0.175 nan 8.150 nan 0.000 0.416 399 P HA 0.304 nan 4.420 nan 0.000 0.268 399 P C 0.966 178.159 177.300 -0.179 0.000 1.208 399 P CA 1.840 64.766 63.100 -0.291 0.000 0.777 399 P CB 0.483 32.067 31.700 -0.194 0.000 0.875 400 G N 0.272 108.989 108.800 -0.139 0.000 2.258 400 G HA2 -0.218 3.744 3.960 0.002 0.000 0.274 400 G HA3 -0.218 3.744 3.960 0.002 0.000 0.274 400 G C 0.108 174.952 174.900 -0.093 0.000 1.021 400 G CA -0.032 45.012 45.100 -0.094 0.000 0.798 400 G HN 0.589 nan 8.290 nan 0.000 0.507 401 Q N -0.170 119.557 119.800 -0.122 0.000 2.222 401 Q HA 0.620 4.961 4.340 0.002 0.000 0.252 401 Q C 0.022 175.952 176.000 -0.116 0.000 0.926 401 Q CA 0.045 55.783 55.803 -0.108 0.000 0.899 401 Q CB 1.729 30.397 28.738 -0.116 0.000 1.250 401 Q HN 0.251 nan 8.270 nan 0.000 0.441 402 T N 0.120 114.612 114.554 -0.104 0.000 2.863 402 T HA 0.841 5.192 4.350 0.002 0.000 0.285 402 T C -0.331 174.293 174.700 -0.126 0.000 1.009 402 T CA -0.442 61.586 62.100 -0.120 0.000 0.989 402 T CB 1.750 70.560 68.868 -0.098 0.000 1.004 402 T HN 0.788 nan 8.240 nan 0.000 0.455 403 G N 0.379 109.079 108.800 -0.167 0.000 2.350 403 G HA2 0.263 4.225 3.960 0.002 0.000 0.304 403 G HA3 0.263 4.225 3.960 0.002 0.000 0.304 403 G C 0.367 175.132 174.900 -0.225 0.000 1.421 403 G CA -0.435 44.569 45.100 -0.160 0.000 0.934 403 G HN 0.512 nan 8.290 nan 0.000 0.632 404 V N 0.979 120.792 119.914 -0.168 0.000 2.392 404 V HA -0.149 3.973 4.120 0.002 0.000 0.249 404 V C 2.743 178.799 176.094 -0.064 0.000 1.059 404 V CA 1.969 64.192 62.300 -0.128 0.000 1.051 404 V CB -0.675 31.205 31.823 0.095 0.000 0.658 404 V HN 0.642 nan 8.190 nan 0.000 0.455 405 I N 0.669 121.204 120.570 -0.058 0.000 2.110 405 I HA -0.149 4.023 4.170 0.002 0.000 0.236 405 I C 2.755 178.843 176.117 -0.048 0.000 1.068 405 I CA 1.962 63.255 61.300 -0.012 0.000 1.333 405 I CB -1.861 36.131 38.000 -0.014 0.000 1.054 405 I HN 0.293 nan 8.210 nan 0.000 0.402 406 A N 0.594 123.353 122.820 -0.101 0.000 1.908 406 A HA -0.219 4.102 4.320 0.002 0.000 0.218 406 A C 2.018 179.503 177.584 -0.165 0.000 1.181 406 A CA 2.043 53.998 52.037 -0.136 0.000 0.627 406 A CB -0.639 18.271 19.000 -0.150 0.000 0.818 406 A HN 0.414 nan 8.150 nan 0.000 0.445 407 D N -1.672 118.586 120.400 -0.237 0.000 2.103 407 D HA -0.080 4.561 4.640 0.002 0.000 0.199 407 D C 1.054 177.270 176.300 -0.140 0.000 0.978 407 D CA 1.355 55.159 54.000 -0.327 0.000 0.829 407 D CB -0.178 40.204 40.800 -0.696 0.000 0.981 407 D HN 0.581 nan 8.370 nan 0.000 0.464 408 Y N -0.176 120.130 120.300 0.010 0.000 2.481 408 Y HA 0.284 4.835 4.550 0.002 0.000 0.247 408 Y C 1.547 177.502 175.900 0.093 0.000 1.151 408 Y CA -0.326 57.798 58.100 0.040 0.000 1.238 408 Y CB 0.210 38.689 38.460 0.033 0.000 1.179 408 Y HN -0.067 nan 8.280 nan 0.000 0.524 409 N N -1.528 117.297 118.700 0.208 0.000 2.663 409 N HA 0.027 4.769 4.740 0.002 0.000 0.250 409 N C -0.870 174.749 175.510 0.181 0.000 1.043 409 N CA 0.427 53.614 53.050 0.230 0.000 0.929 409 N CB 0.976 39.588 38.487 0.208 0.000 1.665 409 N HN 0.146 nan 8.380 nan 0.000 0.484 410 Y N 1.468 121.656 120.300 -0.186 0.000 2.298 410 Y HA 0.386 4.937 4.550 0.002 0.000 0.322 410 Y C -1.350 174.326 175.900 -0.373 0.000 1.138 410 Y CA -0.907 56.928 58.100 -0.442 0.000 1.127 410 Y CB 1.073 39.023 38.460 -0.850 0.000 1.178 410 Y HN -0.262 nan 8.280 nan 0.000 0.428 411 K N 5.750 125.703 120.400 -0.744 0.000 2.221 411 K HA 0.662 4.983 4.320 0.002 0.000 0.258 411 K C -1.943 174.110 176.600 -0.912 0.000 0.944 411 K CA -0.342 55.583 56.287 -0.603 0.000 0.823 411 K CB 1.077 33.348 32.500 -0.383 0.000 1.113 411 K HN 0.766 nan 8.250 nan 0.000 0.431 412 L N 6.279 127.064 121.223 -0.729 0.000 2.325 412 L HA 0.597 4.939 4.340 0.002 0.000 0.278 412 L C -1.933 174.603 176.870 -0.557 0.000 1.023 412 L CA -2.220 52.106 54.840 -0.856 0.000 0.811 412 L CB 1.847 43.411 42.059 -0.826 0.000 1.249 412 L HN 0.670 nan 8.230 nan 0.000 0.431 413 P HA 0.101 nan 4.420 nan 0.000 0.274 413 P C -0.632 176.624 177.300 -0.073 0.000 1.246 413 P CA -0.380 62.604 63.100 -0.193 0.000 0.795 413 P CB 1.075 32.740 31.700 -0.059 0.000 1.006 414 D N 0.291 120.667 120.400 -0.040 0.000 2.219 414 D HA -0.135 4.506 4.640 0.002 0.000 0.205 414 D C 1.019 177.351 176.300 0.054 0.000 0.970 414 D CA 1.421 55.416 54.000 -0.008 0.000 0.851 414 D CB -0.422 40.373 40.800 -0.008 0.000 0.943 414 D HN 0.542 nan 8.370 nan 0.000 0.488 415 D N -0.075 120.373 120.400 0.079 0.000 2.358 415 D HA -0.090 4.551 4.640 0.002 0.000 0.224 415 D C 0.409 176.803 176.300 0.157 0.000 1.123 415 D CA -0.710 53.353 54.000 0.105 0.000 0.833 415 D CB -0.996 39.856 40.800 0.088 0.000 0.946 415 D HN -0.004 nan 8.370 nan 0.000 0.505 416 F N 1.960 121.931 119.950 0.033 0.000 2.635 416 F HA 0.076 4.604 4.527 0.002 0.000 0.379 416 F C 0.109 176.004 175.800 0.158 0.000 1.094 416 F CA 0.076 58.125 58.000 0.081 0.000 1.300 416 F CB 0.517 39.502 39.000 -0.026 0.000 1.035 416 F HN -0.032 nan 8.300 nan 0.000 0.581 417 M N 7.133 126.328 119.600 -0.675 0.000 1.999 417 M HA 0.581 5.063 4.480 0.002 0.000 0.299 417 M C -0.554 175.320 176.300 -0.711 0.000 0.900 417 M CA 0.147 55.147 55.300 -0.500 0.000 0.904 417 M CB 0.648 33.192 32.600 -0.093 0.000 1.477 417 M HN 0.859 nan 8.290 nan 0.000 0.403 418 G N 2.078 110.413 108.800 -0.775 0.000 2.323 418 G HA2 0.405 4.367 3.960 0.002 0.000 0.291 418 G HA3 0.405 4.367 3.960 0.002 0.000 0.291 418 G C -2.074 172.889 174.900 0.105 0.000 1.278 418 G CA -0.684 44.259 45.100 -0.262 0.000 0.860 418 G HN 0.638 nan 8.290 nan 0.000 0.504 419 c N -0.081 118.645 118.600 0.210 0.000 2.455 419 c HA 0.765 5.336 4.570 0.002 0.000 0.320 419 c C 0.257 174.414 174.090 0.111 0.000 1.226 419 c CA -0.589 55.818 56.329 0.131 0.000 1.569 419 c CB 0.804 43.245 42.510 -0.115 0.000 2.200 419 c HN 0.621 nan 8.230 nan 0.000 0.491 420 V N 4.334 124.311 119.914 0.104 0.000 2.394 420 V HA 0.523 4.644 4.120 0.002 0.000 0.282 420 V C -0.493 175.535 176.094 -0.110 0.000 1.031 420 V CA -0.282 62.051 62.300 0.056 0.000 0.881 420 V CB 1.154 33.083 31.823 0.176 0.000 0.982 420 V HN 0.582 nan 8.190 nan 0.000 0.451 421 L N 4.292 125.478 121.223 -0.061 0.000 2.346 421 L HA 0.959 5.300 4.340 0.002 0.000 0.274 421 L C 0.131 177.198 176.870 0.329 0.000 1.007 421 L CA -0.354 54.505 54.840 0.033 0.000 0.818 421 L CB 1.680 43.739 42.059 -0.001 0.000 1.284 421 L HN 0.829 nan 8.230 nan 0.000 0.424 422 A N 1.995 125.125 122.820 0.516 0.000 2.587 422 A HA 0.930 5.251 4.320 0.002 0.000 0.293 422 A C -2.187 175.810 177.584 0.688 0.000 1.087 422 A CA -0.517 51.794 52.037 0.457 0.000 0.692 422 A CB 1.530 20.657 19.000 0.212 0.000 1.291 422 A HN 0.812 nan 8.150 nan 0.000 0.407 423 W N 1.270 122.610 121.300 0.066 0.000 3.419 423 W HA 0.582 5.243 4.660 0.001 0.000 0.298 423 W C -1.098 175.026 176.519 -0.659 0.000 1.260 423 W CA -0.720 56.477 57.345 -0.246 0.000 1.199 423 W CB 0.838 29.935 29.460 -0.605 0.000 1.349 423 W HN 0.665 nan 8.180 nan 0.000 0.557 424 N N 1.694 119.858 118.700 -0.894 0.000 2.483 424 N HA 0.147 4.888 4.740 0.002 0.000 0.264 424 N C 0.268 175.328 175.510 -0.750 0.000 1.197 424 N CA 1.321 53.566 53.050 -1.342 0.000 0.927 424 N CB 1.253 39.208 38.487 -0.887 0.000 1.065 424 N HN 0.671 nan 8.380 nan 0.000 0.461 425 T N 0.577 114.679 114.554 -0.753 0.000 3.442 425 T HA 0.193 4.545 4.350 0.002 0.000 0.295 425 T C 1.312 175.777 174.700 -0.392 0.000 1.007 425 T CA -0.579 61.220 62.100 -0.501 0.000 0.962 425 T CB 0.055 68.567 68.868 -0.593 0.000 1.187 425 T HN 0.589 nan 8.240 nan 0.000 0.490 426 R N 2.624 122.913 120.500 -0.353 0.000 2.113 426 R HA -0.230 4.111 4.340 0.002 0.000 0.244 426 R C 2.075 178.288 176.300 -0.145 0.000 1.142 426 R CA 2.695 58.660 56.100 -0.225 0.000 0.953 426 R CB -0.414 29.795 30.300 -0.151 0.000 0.860 426 R HN 0.582 nan 8.270 nan 0.000 0.438 427 N N 1.206 119.831 118.700 -0.124 0.000 2.258 427 N HA -0.207 4.534 4.740 0.002 0.000 0.187 427 N C 1.776 177.253 175.510 -0.056 0.000 1.012 427 N CA 2.158 55.166 53.050 -0.071 0.000 0.870 427 N CB -0.590 37.864 38.487 -0.055 0.000 0.977 427 N HN 0.719 nan 8.380 nan 0.000 0.434 428 I N -5.953 114.569 120.570 -0.080 0.000 4.323 428 I HA 0.342 4.513 4.170 0.002 0.000 0.328 428 I C 0.312 176.402 176.117 -0.044 0.000 1.310 428 I CA 0.162 61.435 61.300 -0.044 0.000 1.186 428 I CB 0.436 38.424 38.000 -0.020 0.000 1.130 428 I HN -0.279 nan 8.210 nan 0.000 0.411 429 D N 2.057 122.392 120.400 -0.110 0.000 2.454 429 D HA 0.377 5.018 4.640 0.002 0.000 0.214 429 D C 0.964 177.236 176.300 -0.047 0.000 1.088 429 D CA 0.322 54.272 54.000 -0.084 0.000 0.855 429 D CB 1.265 41.887 40.800 -0.296 0.000 1.025 429 D HN 0.403 nan 8.370 nan 0.000 0.502 430 A N 0.046 122.823 122.820 -0.071 0.000 2.282 430 A HA 0.683 5.004 4.320 0.002 0.000 0.319 430 A C 0.106 177.693 177.584 0.006 0.000 1.121 430 A CA -0.048 51.993 52.037 0.007 0.000 0.836 430 A CB 1.298 20.303 19.000 0.009 0.000 1.146 430 A HN -0.043 nan 8.150 nan 0.000 0.494 431 T N -0.349 114.198 114.554 -0.010 0.000 2.900 431 T HA 0.386 4.737 4.350 0.002 0.000 0.303 431 T C 1.323 176.005 174.700 -0.030 0.000 1.142 431 T CA 0.213 62.296 62.100 -0.028 0.000 1.007 431 T CB 1.675 70.514 68.868 -0.048 0.000 1.156 431 T HN 1.044 nan 8.240 nan 0.000 0.490 432 S N 0.433 116.139 115.700 0.010 0.000 2.423 432 S HA -0.106 4.365 4.470 0.002 0.000 0.231 432 S C 1.804 176.451 174.600 0.078 0.000 1.014 432 S CA 1.624 59.860 58.200 0.060 0.000 0.965 432 S CB -0.650 62.584 63.200 0.057 0.000 0.785 432 S HN 0.859 nan 8.310 nan 0.000 0.495 433 T N -2.232 112.322 114.554 -0.000 0.000 3.060 433 T HA 0.520 4.871 4.350 0.002 0.000 0.249 433 T C 1.002 175.566 174.700 -0.226 0.000 1.079 433 T CA 0.230 62.338 62.100 0.013 0.000 1.013 433 T CB -0.194 68.695 68.868 0.034 0.000 0.975 433 T HN 1.407 nan 8.240 nan 0.000 0.518 434 G N 1.408 109.877 108.800 -0.551 0.000 3.355 434 G HA2 -0.019 3.943 3.960 0.002 0.000 0.686 434 G HA3 -0.019 3.943 3.960 0.002 0.000 0.686 434 G C -1.069 173.612 174.900 -0.366 0.000 1.097 434 G CA -0.829 43.634 45.100 -1.063 0.000 0.881 434 G HN 0.567 nan 8.290 nan 0.000 0.550 435 N N 0.988 119.505 118.700 -0.306 0.000 2.437 435 N HA 0.584 5.325 4.740 0.002 0.000 0.259 435 N C 0.132 175.601 175.510 -0.067 0.000 0.983 435 N CA -0.900 52.129 53.050 -0.035 0.000 0.937 435 N CB 0.614 39.163 38.487 0.104 0.000 1.122 435 N HN 0.450 nan 8.380 nan 0.000 0.499 436 Y N 1.784 122.116 120.300 0.053 0.000 2.607 436 Y HA 0.303 4.854 4.550 0.002 0.000 0.266 436 Y C 1.183 177.125 175.900 0.070 0.000 1.178 436 Y CA -0.456 57.688 58.100 0.073 0.000 1.226 436 Y CB 0.222 38.698 38.460 0.027 0.000 1.144 436 Y HN 0.522 nan 8.280 nan 0.000 0.528 437 N N -0.044 118.724 118.700 0.114 0.000 2.309 437 N HA -0.152 4.590 4.740 0.002 0.000 0.182 437 N C -0.405 175.070 175.510 -0.059 0.000 1.018 437 N CA 0.994 54.005 53.050 -0.066 0.000 0.876 437 N CB -0.245 38.075 38.487 -0.277 0.000 0.972 437 N HN 0.262 nan 8.380 nan 0.000 0.434 438 Y N 1.379 121.881 120.300 0.337 0.000 2.316 438 Y HA 0.269 4.820 4.550 0.002 0.000 0.331 438 Y C 0.861 177.020 175.900 0.430 0.000 1.083 438 Y CA -0.526 57.836 58.100 0.437 0.000 1.206 438 Y CB 0.858 39.684 38.460 0.610 0.000 1.195 438 Y HN -0.087 nan 8.280 nan 0.000 0.497 439 K N 2.395 123.140 120.400 0.576 0.000 2.480 439 K HA 0.717 5.039 4.320 0.002 0.000 0.258 439 K C -1.841 175.000 176.600 0.401 0.000 0.990 439 K CA -1.168 55.324 56.287 0.342 0.000 0.857 439 K CB 2.725 35.305 32.500 0.134 0.000 1.384 439 K HN 0.679 nan 8.250 nan 0.000 0.446 440 Y N -1.920 118.368 120.300 -0.020 0.000 2.562 440 Y HA 0.527 5.078 4.550 0.002 0.000 0.345 440 Y C -0.925 174.953 175.900 -0.036 0.000 1.045 440 Y CA -1.357 56.748 58.100 0.008 0.000 1.028 440 Y CB 1.680 40.056 38.460 -0.139 0.000 1.297 440 Y HN 0.664 nan 8.280 nan 0.000 0.463 441 R N 2.519 123.084 120.500 0.108 0.000 2.298 441 R HA 0.188 4.529 4.340 0.002 0.000 0.310 441 R C -0.748 175.681 176.300 0.214 0.000 1.068 441 R CA -0.262 55.846 56.100 0.014 0.000 0.957 441 R CB 0.337 30.662 30.300 0.041 0.000 1.003 441 R HN 0.996 nan 8.270 nan 0.000 0.454 442 Y N 3.459 123.703 120.300 -0.093 0.000 2.527 442 Y HA 0.404 4.955 4.550 0.002 0.000 0.247 442 Y C -1.038 174.754 175.900 -0.179 0.000 1.138 442 Y CA -0.599 57.528 58.100 0.046 0.000 1.228 442 Y CB 0.610 39.089 38.460 0.031 0.000 1.252 442 Y HN 0.236 nan 8.280 nan 0.000 0.531 443 L N 2.673 123.357 121.223 -0.899 0.000 2.409 443 L HA 0.664 5.005 4.340 0.002 0.000 0.272 443 L C -0.852 175.343 176.870 -1.125 0.000 0.980 443 L CA -0.905 53.168 54.840 -1.278 0.000 0.826 443 L CB 2.484 43.508 42.059 -1.725 0.000 1.268 443 L HN 0.167 nan 8.230 nan 0.000 0.407 444 R N 1.382 121.177 120.500 -1.175 0.000 2.579 444 R HA 0.280 4.621 4.340 0.002 0.000 0.260 444 R C -1.346 174.791 176.300 -0.271 0.000 1.103 444 R CA -0.752 54.969 56.100 -0.631 0.000 0.942 444 R CB 1.385 31.241 30.300 -0.740 0.000 1.251 444 R HN 0.590 nan 8.270 nan 0.000 0.450 445 H N 2.399 121.536 119.070 0.111 0.000 3.160 445 H HA 0.248 4.805 4.556 0.002 0.000 0.257 445 H C 0.538 175.911 175.328 0.075 0.000 1.140 445 H CA 1.519 57.629 56.048 0.104 0.000 1.492 445 H CB 0.668 30.454 29.762 0.040 0.000 1.529 445 H HN 0.928 nan 8.280 nan 0.000 0.490 446 G N 3.145 112.072 108.800 0.211 0.000 2.777 446 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 446 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 446 G C -0.549 174.492 174.900 0.236 0.000 1.177 446 G CA -0.947 44.266 45.100 0.188 0.000 0.775 446 G HN 0.507 nan 8.290 nan 0.000 0.613 447 K N 0.988 121.510 120.400 0.202 0.000 2.168 447 K HA 0.524 4.845 4.320 0.002 0.000 0.258 447 K C 1.038 177.711 176.600 0.122 0.000 1.010 447 K CA -0.530 55.866 56.287 0.181 0.000 0.929 447 K CB 0.925 33.448 32.500 0.039 0.000 0.998 447 K HN 0.441 nan 8.250 nan 0.000 0.479 448 L N 2.231 123.518 121.223 0.107 0.000 2.439 448 L HA 0.135 4.477 4.340 0.002 0.000 0.269 448 L C 0.769 177.634 176.870 -0.008 0.000 1.179 448 L CA -0.080 54.798 54.840 0.062 0.000 0.828 448 L CB 0.311 42.407 42.059 0.061 0.000 1.106 448 L HN 0.428 nan 8.230 nan 0.000 0.467 449 R N 2.599 123.097 120.500 -0.003 0.000 2.459 449 R HA 0.285 4.627 4.340 0.002 0.000 0.281 449 R C -2.259 173.983 176.300 -0.097 0.000 1.050 449 R CA -1.826 54.253 56.100 -0.036 0.000 1.055 449 R CB 0.302 30.604 30.300 0.003 0.000 1.045 449 R HN 0.317 nan 8.270 nan 0.000 0.495 450 P HA -0.173 nan 4.420 nan 0.000 0.260 450 P C -0.577 176.573 177.300 -0.250 0.000 1.147 450 P CA 0.932 63.803 63.100 -0.383 0.000 0.758 450 P CB 0.025 31.550 31.700 -0.291 0.000 0.744 451 F N -1.023 118.763 119.950 -0.273 0.000 3.069 451 F HA -0.243 4.285 4.527 0.003 0.000 0.285 451 F C 1.047 176.926 175.800 0.132 0.000 0.827 451 F CA 1.018 58.913 58.000 -0.174 0.000 1.108 451 F CB -2.232 36.727 39.000 -0.067 0.000 1.252 451 F HN 0.355 nan 8.300 nan 0.000 0.483 452 E N 0.722 121.043 120.200 0.201 0.000 2.345 452 E HA 0.536 4.888 4.350 0.002 0.000 0.259 452 E C 0.320 177.150 176.600 0.384 0.000 1.117 452 E CA -0.760 55.777 56.400 0.229 0.000 0.913 452 E CB 0.980 30.750 29.700 0.117 0.000 1.057 452 E HN 0.309 nan 8.360 nan 0.000 0.432 453 R N 2.031 122.661 120.500 0.217 0.000 2.533 453 R HA 0.199 4.540 4.340 0.002 0.000 0.288 453 R C -1.984 174.352 176.300 0.060 0.000 1.039 453 R CA -0.597 55.580 56.100 0.128 0.000 0.909 453 R CB 1.280 31.372 30.300 -0.345 0.000 1.195 453 R HN 0.460 nan 8.270 nan 0.000 0.438 454 D N 5.657 126.132 120.400 0.124 0.000 2.549 454 D HA 0.215 4.856 4.640 0.002 0.000 0.251 454 D C 0.258 176.671 176.300 0.188 0.000 1.153 454 D CA -0.598 53.475 54.000 0.122 0.000 0.861 454 D CB 1.325 42.206 40.800 0.134 0.000 1.207 454 D HN 0.652 nan 8.370 nan 0.000 0.543 455 I N 1.359 122.016 120.570 0.144 0.000 3.707 455 I HA 0.195 4.367 4.170 0.002 0.000 0.330 455 I C 1.268 177.497 176.117 0.188 0.000 1.572 455 I CA -0.476 60.973 61.300 0.248 0.000 1.104 455 I CB 0.338 38.401 38.000 0.104 0.000 1.240 455 I HN 0.164 nan 8.210 nan 0.000 0.475 456 S N 1.263 117.040 115.700 0.128 0.000 2.351 456 S HA -0.275 4.197 4.470 0.002 0.000 0.220 456 S C 1.189 175.846 174.600 0.096 0.000 1.035 456 S CA 1.493 59.749 58.200 0.093 0.000 1.031 456 S CB -0.846 62.399 63.200 0.076 0.000 0.928 456 S HN 0.811 nan 8.310 nan 0.000 0.433 457 N N 0.307 119.057 118.700 0.083 0.000 2.708 457 N HA -0.140 4.601 4.740 0.002 0.000 0.255 457 N C -1.357 174.279 175.510 0.210 0.000 1.046 457 N CA 0.115 53.228 53.050 0.105 0.000 0.715 457 N CB -1.008 37.511 38.487 0.053 0.000 0.895 457 N HN 0.355 nan 8.380 nan 0.000 0.545 458 V N 1.691 121.712 119.914 0.179 0.000 2.495 458 V HA 0.457 4.579 4.120 0.002 0.000 0.298 458 V C -1.840 174.299 176.094 0.075 0.000 1.031 458 V CA -1.336 61.058 62.300 0.156 0.000 0.871 458 V CB 1.649 33.521 31.823 0.082 0.000 0.988 458 V HN 0.162 nan 8.190 nan 0.000 0.432 459 P HA -0.069 nan 4.420 nan 0.000 0.261 459 P C -0.830 176.386 177.300 -0.140 0.000 1.158 459 P CA 0.525 63.390 63.100 -0.392 0.000 0.758 459 P CB 0.047 31.439 31.700 -0.513 0.000 0.763 460 F N 2.899 122.703 119.950 -0.245 0.000 2.399 460 F HA 0.499 5.027 4.527 0.002 0.000 0.334 460 F C 0.167 175.927 175.800 -0.068 0.000 1.097 460 F CA -0.142 57.775 58.000 -0.139 0.000 1.076 460 F CB 1.258 40.147 39.000 -0.186 0.000 1.162 460 F HN 0.156 nan 8.300 nan 0.000 0.495 461 S N 7.328 122.595 115.700 -0.722 0.000 2.733 461 S HA 0.391 4.862 4.470 0.002 0.000 0.294 461 S C -1.901 172.321 174.600 -0.631 0.000 1.149 461 S CA -1.602 56.343 58.200 -0.426 0.000 1.034 461 S CB 1.460 64.513 63.200 -0.245 0.000 1.015 461 S HN 0.504 nan 8.310 nan 0.000 0.486 462 P HA -0.124 nan 4.420 nan 0.000 0.218 462 P C 0.446 177.742 177.300 -0.006 0.000 1.146 462 P CA 1.274 64.339 63.100 -0.058 0.000 0.813 462 P CB 0.090 31.877 31.700 0.144 0.000 0.778 463 D N -0.489 119.878 120.400 -0.055 0.000 2.084 463 D HA -0.033 4.609 4.640 0.002 0.000 0.194 463 D C 1.937 178.170 176.300 -0.111 0.000 0.990 463 D CA 2.134 56.100 54.000 -0.057 0.000 0.826 463 D CB -0.817 39.942 40.800 -0.069 0.000 0.971 463 D HN 0.330 nan 8.370 nan 0.000 0.453 464 G N -1.059 107.629 108.800 -0.187 0.000 2.318 464 G HA2 -0.162 3.800 3.960 0.002 0.000 0.172 464 G HA3 -0.162 3.800 3.960 0.002 0.000 0.172 464 G C 0.103 174.847 174.900 -0.259 0.000 1.002 464 G CA -0.407 44.470 45.100 -0.371 0.000 0.697 464 G HN 0.076 nan 8.290 nan 0.000 0.483 465 K N 1.590 121.883 120.400 -0.178 0.000 2.154 465 K HA 0.512 4.833 4.320 0.002 0.000 0.264 465 K C -2.409 174.108 176.600 -0.138 0.000 1.008 465 K CA -1.977 54.227 56.287 -0.140 0.000 0.937 465 K CB 0.954 33.388 32.500 -0.109 0.000 1.002 465 K HN 0.209 nan 8.250 nan 0.000 0.469 466 P HA 0.163 nan 4.420 nan 0.000 0.282 466 P C -0.393 176.839 177.300 -0.113 0.000 1.262 466 P CA -0.461 62.574 63.100 -0.107 0.000 0.773 466 P CB 0.313 31.965 31.700 -0.081 0.000 0.879 467 c N 0.839 119.355 118.600 -0.140 0.000 2.779 467 c HA 0.850 5.421 4.570 0.002 0.000 0.314 467 c C -0.141 173.847 174.090 -0.171 0.000 1.231 467 c CA -0.592 55.645 56.329 -0.153 0.000 1.652 467 c CB 1.104 43.503 42.510 -0.186 0.000 2.198 467 c HN 0.517 nan 8.230 nan 0.000 0.483 468 T N 3.098 117.560 114.554 -0.154 0.000 2.809 468 T HA 0.560 4.911 4.350 0.002 0.000 0.284 468 T C -2.668 171.936 174.700 -0.160 0.000 0.992 468 T CA -0.430 61.585 62.100 -0.143 0.000 0.957 468 T CB 1.285 70.109 68.868 -0.074 0.000 0.942 468 T HN 0.731 nan 8.240 nan 0.000 0.439 469 P HA 0.211 nan 4.420 nan 0.000 0.269 469 P C -2.159 175.110 177.300 -0.052 0.000 1.215 469 P CA -1.122 61.874 63.100 -0.173 0.000 0.780 469 P CB 0.046 31.630 31.700 -0.194 0.000 0.898 470 P HA 0.216 nan 4.420 nan 0.000 0.236 470 P C 0.124 177.360 177.300 -0.107 0.000 1.709 470 P CA -0.249 62.812 63.100 -0.065 0.000 0.942 470 P CB -0.354 31.332 31.700 -0.022 0.000 1.615 471 A N 0.830 123.567 122.820 -0.139 0.000 2.448 471 A HA 0.293 4.614 4.320 0.002 0.000 0.239 471 A C 0.250 177.717 177.584 -0.195 0.000 1.080 471 A CA -0.197 51.753 52.037 -0.145 0.000 0.779 471 A CB -0.106 18.805 19.000 -0.147 0.000 1.026 471 A HN 0.209 nan 8.150 nan 0.000 0.499 472 L N 1.081 122.210 121.223 -0.156 0.000 2.436 472 L HA 0.329 4.670 4.340 0.002 0.000 0.265 472 L C 0.964 177.705 176.870 -0.216 0.000 1.168 472 L CA 0.141 54.880 54.840 -0.168 0.000 0.815 472 L CB -0.222 41.786 42.059 -0.085 0.000 1.109 472 L HN 0.761 nan 8.230 nan 0.000 0.462 473 N N -1.600 116.944 118.700 -0.260 0.000 2.909 473 N HA -0.214 4.527 4.740 0.002 0.000 0.242 473 N C -0.588 174.683 175.510 -0.398 0.000 0.975 473 N CA 0.985 53.934 53.050 -0.169 0.000 0.921 473 N CB -1.403 37.059 38.487 -0.042 0.000 1.112 473 N HN 0.657 nan 8.380 nan 0.000 0.581 474 c N 1.352 119.511 118.600 -0.735 0.000 2.322 474 c HA 0.687 5.258 4.570 0.002 0.000 0.324 474 c C -0.412 173.131 174.090 -0.912 0.000 1.284 474 c CA -0.499 55.459 56.329 -0.619 0.000 1.606 474 c CB -0.413 41.830 42.510 -0.445 0.000 2.251 474 c HN 0.263 nan 8.230 nan 0.000 0.502 475 Y N 1.783 121.963 120.300 -0.200 0.000 2.576 475 Y HA 0.498 5.049 4.550 0.002 0.000 0.346 475 Y C -0.473 175.250 175.900 -0.295 0.000 1.018 475 Y CA -0.780 57.205 58.100 -0.192 0.000 1.050 475 Y CB 0.924 39.358 38.460 -0.045 0.000 1.280 475 Y HN 0.695 nan 8.280 nan 0.000 0.474 476 W N 3.873 125.255 121.300 0.136 0.000 2.338 476 W HA 0.356 5.017 4.660 0.003 0.000 0.307 476 W C -1.642 174.826 176.519 -0.085 0.000 1.167 476 W CA -1.639 55.722 57.345 0.026 0.000 1.208 476 W CB 0.989 30.460 29.460 0.018 0.000 1.228 476 W HN 0.346 nan 8.180 nan 0.000 0.499 477 P HA -0.034 nan 4.420 nan 0.000 0.237 477 P C -0.073 177.107 177.300 -0.200 0.000 1.178 477 P CA 1.032 63.966 63.100 -0.277 0.000 0.766 477 P CB 0.678 32.270 31.700 -0.180 0.000 0.876 478 L N 0.004 121.200 121.223 -0.045 0.000 2.334 478 L HA 0.484 4.826 4.340 0.002 0.000 0.276 478 L C 0.142 176.935 176.870 -0.129 0.000 1.014 478 L CA -0.835 53.905 54.840 -0.166 0.000 0.815 478 L CB 1.441 43.317 42.059 -0.304 0.000 1.268 478 L HN -0.163 nan 8.230 nan 0.000 0.428 479 N N 0.272 118.716 118.700 -0.426 0.000 2.229 479 N HA 0.302 5.044 4.740 0.002 0.000 0.298 479 N C -1.546 173.678 175.510 -0.477 0.000 1.114 479 N CA -0.582 52.158 53.050 -0.518 0.000 0.776 479 N CB 1.979 39.977 38.487 -0.814 0.000 1.501 479 N HN 0.373 nan 8.380 nan 0.000 0.474 480 D N 1.691 122.002 120.400 -0.149 0.000 2.295 480 D HA 0.137 4.778 4.640 0.002 0.000 0.248 480 D C -0.331 176.054 176.300 0.143 0.000 1.154 480 D CA 0.187 54.234 54.000 0.078 0.000 0.857 480 D CB 0.205 41.172 40.800 0.278 0.000 1.117 480 D HN 0.376 nan 8.370 nan 0.000 0.468 481 Y N 0.682 121.076 120.300 0.156 0.000 2.712 481 Y HA 0.267 4.818 4.550 0.002 0.000 0.333 481 Y C 1.538 177.164 175.900 -0.456 0.000 1.225 481 Y CA 0.115 58.117 58.100 -0.163 0.000 1.499 481 Y CB 0.774 38.952 38.460 -0.471 0.000 1.288 481 Y HN 0.342 nan 8.280 nan 0.000 0.575 482 G N 4.402 112.990 108.800 -0.354 0.000 2.873 482 G HA2 0.404 4.366 3.960 0.002 0.000 0.340 482 G HA3 0.404 4.366 3.960 0.002 0.000 0.340 482 G C -1.303 173.367 174.900 -0.384 0.000 1.171 482 G CA -0.450 44.251 45.100 -0.665 0.000 1.113 482 G HN 0.377 nan 8.290 nan 0.000 0.471 483 F N 2.634 122.485 119.950 -0.164 0.000 2.423 483 F HA 0.372 4.900 4.527 0.002 0.000 0.356 483 F C 0.142 175.877 175.800 -0.109 0.000 1.170 483 F CA -0.964 57.009 58.000 -0.045 0.000 1.163 483 F CB 0.059 39.042 39.000 -0.029 0.000 1.318 483 F HN 0.323 nan 8.300 nan 0.000 0.569 484 Y N 0.103 120.456 120.300 0.088 0.000 2.432 484 Y HA 0.191 4.743 4.550 0.003 0.000 0.322 484 Y C 1.697 177.636 175.900 0.066 0.000 1.246 484 Y CA -0.564 57.569 58.100 0.055 0.000 1.268 484 Y CB 1.139 39.613 38.460 0.023 0.000 1.276 484 Y HN 0.402 nan 8.280 nan 0.000 0.499 485 T N -0.904 113.769 114.554 0.199 0.000 3.085 485 T HA -0.070 4.282 4.350 0.002 0.000 0.263 485 T C 1.335 176.102 174.700 0.111 0.000 1.127 485 T CA 1.675 63.845 62.100 0.117 0.000 1.103 485 T CB -0.326 68.589 68.868 0.078 0.000 0.921 485 T HN 0.868 nan 8.240 nan 0.000 0.510 486 T N -0.710 113.928 114.554 0.140 0.000 3.040 486 T HA 0.143 4.494 4.350 0.002 0.000 0.250 486 T C 1.033 175.763 174.700 0.050 0.000 1.058 486 T CA 0.187 62.331 62.100 0.075 0.000 0.988 486 T CB -0.351 68.543 68.868 0.044 0.000 0.993 486 T HN 0.456 nan 8.240 nan 0.000 0.519 487 T N 0.701 115.307 114.554 0.086 0.000 2.918 487 T HA 0.544 4.895 4.350 0.002 0.000 0.302 487 T C 1.013 175.768 174.700 0.092 0.000 1.045 487 T CA -0.373 61.760 62.100 0.056 0.000 1.114 487 T CB 0.948 69.878 68.868 0.103 0.000 0.965 487 T HN 0.344 nan 8.240 nan 0.000 0.540 488 G N 0.856 109.707 108.800 0.084 0.000 2.716 488 G HA2 0.271 4.232 3.960 0.002 0.000 0.251 488 G HA3 0.271 4.232 3.960 0.002 0.000 0.251 488 G C 0.900 175.906 174.900 0.176 0.000 1.224 488 G CA -0.559 44.612 45.100 0.118 0.000 0.891 488 G HN 0.959 nan 8.290 nan 0.000 0.561 489 I N 0.294 120.947 120.570 0.137 0.000 2.454 489 I HA -0.114 4.058 4.170 0.002 0.000 0.254 489 I C 2.521 178.717 176.117 0.132 0.000 1.156 489 I CA 1.653 63.036 61.300 0.139 0.000 1.433 489 I CB -0.236 37.828 38.000 0.106 0.000 1.082 489 I HN 0.570 nan 8.210 nan 0.000 0.432 490 G N -0.071 108.801 108.800 0.120 0.000 2.422 490 G HA2 -0.270 3.691 3.960 0.002 0.000 0.218 490 G HA3 -0.270 3.691 3.960 0.002 0.000 0.218 490 G C 0.855 175.686 174.900 -0.116 0.000 1.146 490 G CA 0.565 45.644 45.100 -0.035 0.000 0.769 490 G HN 0.495 nan 8.290 nan 0.000 0.547 491 Y N 0.931 121.264 120.300 0.056 0.000 2.625 491 Y HA 0.380 4.931 4.550 0.002 0.000 0.285 491 Y C 1.143 177.170 175.900 0.212 0.000 1.168 491 Y CA -0.662 57.495 58.100 0.095 0.000 1.250 491 Y CB -0.070 38.434 38.460 0.073 0.000 1.130 491 Y HN 0.170 nan 8.280 nan 0.000 0.526 492 Q N 2.145 122.121 119.800 0.292 0.000 2.214 492 Q HA 0.292 4.633 4.340 0.002 0.000 0.251 492 Q C -2.461 173.565 176.000 0.043 0.000 0.936 492 Q CA -2.379 53.556 55.803 0.220 0.000 0.894 492 Q CB 1.036 29.856 28.738 0.137 0.000 1.252 492 Q HN 0.001 nan 8.270 nan 0.000 0.448 493 P HA 0.007 nan 4.420 nan 0.000 0.271 493 P C -1.510 175.414 177.300 -0.627 0.000 1.226 493 P CA 0.358 62.789 63.100 -1.115 0.000 0.765 493 P CB 0.278 31.032 31.700 -1.577 0.000 0.835 494 Y N 2.156 122.056 120.300 -0.667 0.000 2.350 494 Y HA 0.373 4.924 4.550 0.002 0.000 0.338 494 Y C 1.165 176.600 175.900 -0.774 0.000 0.961 494 Y CA -0.620 57.107 58.100 -0.622 0.000 1.100 494 Y CB 2.006 40.223 38.460 -0.405 0.000 1.179 494 Y HN 0.166 nan 8.280 nan 0.000 0.454 495 R N 2.144 121.992 120.500 -1.086 0.000 2.410 495 R HA 0.669 5.011 4.340 0.002 0.000 0.288 495 R C -1.171 174.496 176.300 -1.055 0.000 1.051 495 R CA -0.733 54.585 56.100 -1.302 0.000 1.021 495 R CB 1.238 30.288 30.300 -2.083 0.000 1.032 495 R HN 0.358 nan 8.270 nan 0.000 0.481 496 V N 2.780 122.316 119.914 -0.631 0.000 2.735 496 V HA 0.429 4.551 4.120 0.002 0.000 0.310 496 V C -0.604 175.320 176.094 -0.284 0.000 1.061 496 V CA -0.794 61.228 62.300 -0.464 0.000 0.913 496 V CB 2.376 33.704 31.823 -0.825 0.000 1.005 496 V HN 0.436 nan 8.190 nan 0.000 0.428 497 V N 4.404 124.297 119.914 -0.035 0.000 2.569 497 V HA 0.460 4.582 4.120 0.002 0.000 0.301 497 V C -0.578 175.484 176.094 -0.054 0.000 1.044 497 V CA -0.568 61.710 62.300 -0.037 0.000 0.874 497 V CB 2.114 33.978 31.823 0.069 0.000 1.002 497 V HN 0.607 nan 8.190 nan 0.000 0.424 498 V N 6.351 126.200 119.914 -0.108 0.000 2.398 498 V HA 0.490 4.612 4.120 0.002 0.000 0.286 498 V C -0.172 175.957 176.094 0.059 0.000 1.026 498 V CA -0.492 61.806 62.300 -0.003 0.000 0.868 498 V CB 1.657 33.481 31.823 0.002 0.000 0.982 498 V HN 0.637 nan 8.190 nan 0.000 0.443 499 L N 4.441 125.700 121.223 0.060 0.000 2.280 499 L HA 0.512 4.853 4.340 0.002 0.000 0.287 499 L C 0.164 176.853 176.870 -0.302 0.000 1.023 499 L CA 0.069 54.831 54.840 -0.131 0.000 0.819 499 L CB 1.576 43.523 42.059 -0.186 0.000 1.212 499 L HN 0.621 nan 8.230 nan 0.000 0.420 500 S N 2.536 118.047 115.700 -0.315 0.000 2.549 500 S HA 0.757 5.229 4.470 0.002 0.000 0.297 500 S C -0.630 173.559 174.600 -0.686 0.000 1.115 500 S CA -0.471 57.560 58.200 -0.283 0.000 1.059 500 S CB 1.375 64.591 63.200 0.027 0.000 1.046 500 S HN 0.231 nan 8.310 nan 0.000 0.506 501 F N 0.000 119.858 119.950 -0.154 0.000 2.286 501 F HA 0.000 4.528 4.527 0.002 0.000 0.279 501 F CA 0.000 57.821 58.000 -0.299 0.000 1.383 501 F CB 0.000 38.517 39.000 -0.805 0.000 1.145 501 F HN 0.000 nan 8.300 nan 0.000 0.574