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 1mr1_1_A DATA FIRST_RESID 319 DATA SEQUENCE APEYWCSIAY FEMDVQVGET FKVPSSCPIV TVDGYVDPSG GDRFCLGQLS DATA SEQUENCE NVHRTEAIER ARLHIGKGVQ LECKGEGDVW VRCLSDHAVF VQSYYLDREA DATA SEQUENCE GRAPGDAVHK IYPSAYIKVF DLRQCHRQMQ QQAATAQAAA AAQXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVDDLRRL CILRMSFVKG WGPDYPRQSI DATA SEQUENCE KETPCWIEIH LHRALQLLDE VLHTM 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 319 A HA 0.000 nan 4.320 nan 0.000 0.244 319 A C 0.000 177.616 177.584 0.054 0.000 1.274 319 A CA 0.000 52.057 52.037 0.033 0.000 0.836 319 A CB 0.000 19.018 19.000 0.030 0.000 0.831 320 P HA 0.414 nan 4.420 nan 0.000 0.275 320 P C 0.383 177.745 177.300 0.103 0.000 1.276 320 P CA 0.101 63.290 63.100 0.148 0.000 0.782 320 P CB 1.284 33.117 31.700 0.222 0.000 0.851 321 E N 2.313 122.555 120.200 0.071 0.000 2.097 321 E HA -0.187 4.163 4.350 0.000 0.000 0.196 321 E C -0.362 176.049 176.600 -0.315 0.000 1.000 321 E CA 1.242 57.567 56.400 -0.125 0.000 0.804 321 E CB 0.033 29.667 29.700 -0.109 0.000 0.740 321 E HN 0.482 nan 8.360 nan 0.000 0.454 322 Y N -0.969 119.383 120.300 0.087 0.000 2.446 322 Y HA 0.144 4.694 4.550 0.000 0.000 0.345 322 Y C 0.436 176.291 175.900 -0.075 0.000 0.984 322 Y CA -1.094 56.986 58.100 -0.033 0.000 1.058 322 Y CB 0.944 39.301 38.460 -0.171 0.000 1.220 322 Y HN 0.143 nan 8.280 nan 0.000 0.455 323 W N 1.656 122.919 121.300 -0.062 0.000 3.256 323 W HA 0.400 5.060 4.660 0.000 0.000 0.269 323 W C -0.530 175.863 176.519 -0.211 0.000 1.310 323 W CA -0.393 56.908 57.345 -0.073 0.000 1.673 323 W CB -0.512 28.952 29.460 0.007 0.000 1.115 323 W HN 0.579 nan 8.180 nan 0.000 0.686 324 C N 0.542 119.231 119.300 -1.017 0.000 3.224 324 C HA 0.644 5.104 4.460 0.000 0.000 0.348 324 C C -0.546 173.980 174.990 -0.774 0.000 1.242 324 C CA -0.581 57.864 59.018 -0.956 0.000 1.180 324 C CB 1.260 28.377 27.740 -1.039 0.000 1.458 324 C HN 0.279 nan 8.230 nan 0.000 0.485 325 S N 1.038 116.557 115.700 -0.302 0.000 2.557 325 S HA 0.828 5.298 4.470 0.000 0.000 0.291 325 S C -1.014 173.579 174.600 -0.013 0.000 1.116 325 S CA -0.576 57.534 58.200 -0.149 0.000 0.992 325 S CB 1.160 64.341 63.200 -0.033 0.000 1.028 325 S HN 0.889 nan 8.310 nan 0.000 0.484 326 I N 1.849 122.442 120.570 0.039 0.000 2.441 326 I HA 0.700 4.870 4.170 0.000 0.000 0.295 326 I C -0.055 176.179 176.117 0.195 0.000 0.994 326 I CA -0.946 60.461 61.300 0.177 0.000 1.144 326 I CB 1.832 40.008 38.000 0.292 0.000 1.314 326 I HN 0.862 nan 8.210 nan 0.000 0.445 327 A N 5.683 128.639 122.820 0.226 0.000 2.335 327 A HA 0.528 4.848 4.320 0.000 0.000 0.304 327 A C -1.274 176.329 177.584 0.031 0.000 1.118 327 A CA -0.417 51.672 52.037 0.086 0.000 0.757 327 A CB 0.771 19.777 19.000 0.011 0.000 1.188 327 A HN 0.613 nan 8.150 nan 0.000 0.460 328 Y N 2.283 122.462 120.300 -0.202 0.000 2.301 328 Y HA 0.696 5.247 4.550 0.000 0.000 0.325 328 Y C -1.388 174.061 175.900 -0.751 0.000 1.203 328 Y CA -0.961 56.951 58.100 -0.313 0.000 1.255 328 Y CB 0.629 38.949 38.460 -0.234 0.000 1.232 328 Y HN 0.520 nan 8.280 nan 0.000 0.501 329 F N 2.673 121.897 119.950 -1.210 0.000 2.591 329 F HA 0.417 4.944 4.527 0.000 0.000 0.309 329 F C -0.767 174.364 175.800 -1.114 0.000 1.098 329 F CA -1.056 56.236 58.000 -1.180 0.000 0.937 329 F CB 2.083 40.211 39.000 -1.454 0.000 1.250 329 F HN 0.379 nan 8.300 nan 0.000 0.447 330 E N 4.230 124.145 120.200 -0.474 0.000 2.186 330 E HA 0.524 4.874 4.350 0.000 0.000 0.255 330 E C -0.272 176.313 176.600 -0.025 0.000 0.881 330 E CA -0.514 55.746 56.400 -0.233 0.000 0.752 330 E CB 1.233 30.821 29.700 -0.186 0.000 1.176 330 E HN 0.546 nan 8.360 nan 0.000 0.421 331 M N 1.267 120.932 119.600 0.107 0.000 7.319 331 M HA -0.241 4.239 4.480 0.000 0.000 0.307 331 M C 0.466 176.883 176.300 0.195 0.000 0.480 331 M CA 1.756 57.136 55.300 0.133 0.000 1.311 331 M CB -1.606 31.024 32.600 0.051 0.000 0.421 331 M HN 0.762 nan 8.290 nan 0.000 0.740 332 D N 1.895 122.356 120.400 0.102 0.000 2.587 332 D HA 0.459 5.099 4.640 0.000 0.000 0.233 332 D C -0.288 176.078 176.300 0.109 0.000 1.213 332 D CA 0.124 54.194 54.000 0.117 0.000 0.827 332 D CB -0.187 40.637 40.800 0.040 0.000 1.006 332 D HN 0.220 nan 8.370 nan 0.000 0.490 333 V N 0.796 120.764 119.914 0.090 0.000 2.487 333 V HA 0.223 4.343 4.120 0.000 0.000 0.298 333 V C -0.052 176.006 176.094 -0.061 0.000 1.028 333 V CA -0.994 61.315 62.300 0.015 0.000 0.860 333 V CB 1.991 33.784 31.823 -0.050 0.000 0.991 333 V HN 0.182 nan 8.190 nan 0.000 0.427 334 Q N 3.271 122.968 119.800 -0.171 0.000 2.288 334 Q HA 0.486 4.826 4.340 0.000 0.000 0.258 334 Q C -1.229 174.566 176.000 -0.341 0.000 0.957 334 Q CA -0.216 55.224 55.803 -0.604 0.000 0.919 334 Q CB 1.451 29.791 28.738 -0.664 0.000 1.185 334 Q HN 0.614 nan 8.270 nan 0.000 0.408 335 V N 4.455 124.158 119.914 -0.351 0.000 2.398 335 V HA 0.701 4.822 4.120 0.000 0.000 0.286 335 V C 0.504 176.642 176.094 0.073 0.000 1.026 335 V CA 0.402 62.660 62.300 -0.070 0.000 0.868 335 V CB 0.732 32.571 31.823 0.027 0.000 0.982 335 V HN 1.098 nan 8.190 nan 0.000 0.443 336 G N 4.839 113.673 108.800 0.057 0.000 2.795 336 G HA2 -0.141 3.820 3.960 0.000 0.000 0.664 336 G HA3 -0.141 3.820 3.960 0.000 0.000 0.664 336 G C -0.599 174.317 174.900 0.027 0.000 1.381 336 G CA -0.559 44.595 45.100 0.090 0.000 0.853 336 G HN 0.728 nan 8.290 nan 0.000 0.545 337 E N -0.248 119.961 120.200 0.015 0.000 2.277 337 E HA 0.467 4.817 4.350 0.000 0.000 0.274 337 E C 0.273 176.821 176.600 -0.086 0.000 1.022 337 E CA -0.360 56.008 56.400 -0.054 0.000 0.853 337 E CB 0.822 30.477 29.700 -0.075 0.000 1.086 337 E HN 0.478 nan 8.360 nan 0.000 0.397 338 T N 2.636 117.118 114.554 -0.121 0.000 2.792 338 T HA -0.066 4.284 4.350 0.000 0.000 0.286 338 T C -0.386 174.178 174.700 -0.227 0.000 0.970 338 T CA 0.334 62.350 62.100 -0.140 0.000 1.187 338 T CB -0.363 68.415 68.868 -0.149 0.000 0.915 338 T HN 0.233 nan 8.240 nan 0.000 0.529 339 F N 4.756 124.392 119.950 -0.522 0.000 2.444 339 F HA 0.339 4.866 4.527 0.000 0.000 0.360 339 F C 0.429 175.959 175.800 -0.449 0.000 1.106 339 F CA -0.869 56.727 58.000 -0.673 0.000 1.170 339 F CB 0.336 38.480 39.000 -1.427 0.000 1.113 339 F HN 0.356 nan 8.300 nan 0.000 0.521 340 K N 5.802 125.728 120.400 -0.790 0.000 2.211 340 K HA 0.514 4.834 4.320 0.000 0.000 0.275 340 K C -1.109 175.119 176.600 -0.619 0.000 1.024 340 K CA -0.861 55.005 56.287 -0.702 0.000 0.887 340 K CB 1.856 33.719 32.500 -1.062 0.000 1.084 340 K HN 0.376 nan 8.250 nan 0.000 0.463 341 V N 5.152 124.888 119.914 -0.297 0.000 2.383 341 V HA 0.234 4.354 4.120 0.000 0.000 0.275 341 V C -2.233 173.972 176.094 0.185 0.000 1.036 341 V CA -2.283 59.981 62.300 -0.061 0.000 0.889 341 V CB 1.002 32.727 31.823 -0.163 0.000 0.985 341 V HN 0.635 nan 8.190 nan 0.000 0.459 342 P HA 0.236 nan 4.420 nan 0.000 0.275 342 P C 0.749 178.166 177.300 0.196 0.000 1.227 342 P CA -0.084 63.028 63.100 0.018 0.000 0.781 342 P CB 0.888 32.539 31.700 -0.083 0.000 0.906 343 S N 1.255 117.018 115.700 0.105 0.000 2.419 343 S HA -0.165 4.306 4.470 0.000 0.000 0.235 343 S C 1.811 176.444 174.600 0.054 0.000 1.019 343 S CA 1.799 60.083 58.200 0.139 0.000 0.982 343 S CB -0.862 62.368 63.200 0.051 0.000 0.789 343 S HN 0.695 nan 8.310 nan 0.000 0.490 344 S N -0.358 115.356 115.700 0.024 0.000 2.547 344 S HA -0.024 4.446 4.470 0.000 0.000 0.235 344 S C 0.518 175.146 174.600 0.046 0.000 0.980 344 S CA 0.079 58.286 58.200 0.012 0.000 0.941 344 S CB -0.669 62.528 63.200 -0.005 0.000 0.763 344 S HN 0.463 nan 8.310 nan 0.000 0.532 345 C N 2.459 121.828 119.300 0.114 0.000 2.362 345 C HA 0.540 5.000 4.460 0.000 0.000 0.309 345 C C -1.577 173.519 174.990 0.176 0.000 1.110 345 C CA -1.303 57.813 59.018 0.163 0.000 1.485 345 C CB 0.939 28.821 27.740 0.238 0.000 1.949 345 C HN 0.334 nan 8.230 nan 0.000 0.419 346 P HA 0.025 nan 4.420 nan 0.000 0.216 346 P C 0.155 177.417 177.300 -0.064 0.000 1.153 346 P CA 1.181 64.148 63.100 -0.222 0.000 0.844 346 P CB 0.320 31.914 31.700 -0.176 0.000 0.787 347 I N -0.719 119.908 120.570 0.096 0.000 2.412 347 I HA 0.353 4.523 4.170 0.000 0.000 0.296 347 I C -0.441 175.838 176.117 0.271 0.000 0.987 347 I CA -0.832 60.579 61.300 0.185 0.000 1.180 347 I CB 2.278 40.344 38.000 0.109 0.000 1.340 347 I HN -0.293 nan 8.210 nan 0.000 0.455 348 V N 5.085 125.191 119.914 0.320 0.000 2.841 348 V HA 0.511 4.631 4.120 0.000 0.000 0.310 348 V C -0.553 175.661 176.094 0.199 0.000 1.090 348 V CA -0.047 62.422 62.300 0.282 0.000 0.930 348 V CB 2.609 34.647 31.823 0.359 0.000 1.014 348 V HN 0.794 nan 8.190 nan 0.000 0.425 349 T N 5.308 119.939 114.554 0.128 0.000 2.824 349 T HA 0.650 5.001 4.350 0.000 0.000 0.280 349 T C -0.811 173.901 174.700 0.021 0.000 0.995 349 T CA -0.306 61.847 62.100 0.089 0.000 1.009 349 T CB 1.453 70.365 68.868 0.074 0.000 0.955 349 T HN 0.585 nan 8.240 nan 0.000 0.452 350 V N 5.529 125.460 119.914 0.029 0.000 2.376 350 V HA 0.493 4.613 4.120 0.000 0.000 0.287 350 V C -0.298 175.697 176.094 -0.165 0.000 1.015 350 V CA -0.826 61.427 62.300 -0.078 0.000 0.834 350 V CB 1.184 33.051 31.823 0.073 0.000 1.001 350 V HN 1.011 nan 8.190 nan 0.000 0.428 351 D N 3.450 123.650 120.400 -0.333 0.000 2.904 351 D HA 0.483 5.123 4.640 0.000 0.000 0.290 351 D C 0.079 176.024 176.300 -0.592 0.000 1.180 351 D CA -0.549 53.182 54.000 -0.448 0.000 1.065 351 D CB 2.454 43.042 40.800 -0.354 0.000 1.386 351 D HN 0.530 nan 8.370 nan 0.000 0.599 352 G N -0.371 108.005 108.800 -0.708 0.000 4.782 352 G HA2 0.479 4.440 3.960 0.000 0.000 0.327 352 G HA3 0.479 4.440 3.960 0.000 0.000 0.327 352 G C -1.265 173.317 174.900 -0.530 0.000 1.466 352 G CA -0.206 44.539 45.100 -0.591 0.000 1.017 352 G HN 0.217 nan 8.290 nan 0.000 0.543 353 Y N -0.262 119.957 120.300 -0.135 0.000 2.794 353 Y HA 0.499 5.049 4.550 0.000 0.000 0.215 353 Y C 1.771 177.630 175.900 -0.069 0.000 2.025 353 Y CA 0.063 58.111 58.100 -0.088 0.000 1.160 353 Y CB -0.210 38.210 38.460 -0.066 0.000 1.306 353 Y HN 0.152 nan 8.280 nan 0.000 0.472 354 V N -1.264 118.753 119.914 0.171 0.000 2.504 354 V HA 0.070 4.190 4.120 0.000 0.000 0.215 354 V C 0.651 176.773 176.094 0.048 0.000 1.123 354 V CA 0.716 63.057 62.300 0.067 0.000 1.143 354 V CB -1.097 30.744 31.823 0.031 0.000 0.743 354 V HN 0.616 nan 8.190 nan 0.000 0.494 355 D N 3.435 123.865 120.400 0.049 0.000 7.900 355 D HA -0.113 4.527 4.640 0.000 0.000 0.177 355 D C -1.352 174.979 176.300 0.051 0.000 1.430 355 D CA 0.457 54.486 54.000 0.049 0.000 0.886 355 D CB 0.486 41.322 40.800 0.060 0.000 1.676 355 D HN 0.551 nan 8.370 nan 0.000 0.967 356 P HA -0.045 nan 4.420 nan 0.000 0.247 356 P C 0.691 178.028 177.300 0.062 0.000 1.225 356 P CA 0.185 63.312 63.100 0.045 0.000 0.768 356 P CB 0.621 32.338 31.700 0.029 0.000 1.020 357 S N -0.329 115.414 115.700 0.072 0.000 3.325 357 S HA 0.640 5.110 4.470 0.000 0.000 0.174 357 S C 0.362 175.046 174.600 0.140 0.000 0.791 357 S CA 0.642 58.891 58.200 0.082 0.000 1.138 357 S CB -0.166 63.071 63.200 0.062 0.000 0.696 357 S HN 0.287 nan 8.310 nan 0.000 0.698 358 G N -0.489 108.401 108.800 0.150 0.000 3.393 358 G HA2 0.310 4.271 3.960 0.000 0.000 0.676 358 G HA3 0.310 4.271 3.960 0.000 0.000 0.676 358 G C 0.217 175.278 174.900 0.269 0.000 1.224 358 G CA 0.039 45.288 45.100 0.248 0.000 1.109 358 G HN 0.969 nan 8.290 nan 0.000 0.519 359 G N 1.048 109.982 108.800 0.224 0.000 2.692 359 G HA2 0.398 4.359 3.960 0.000 0.000 0.209 359 G HA3 0.398 4.359 3.960 0.000 0.000 0.209 359 G C 0.859 175.930 174.900 0.284 0.000 1.166 359 G CA 1.263 46.470 45.100 0.179 0.000 0.844 359 G HN 1.191 nan 8.290 nan 0.000 0.596 360 D N -1.668 118.891 120.400 0.266 0.000 2.571 360 D HA 0.336 4.976 4.640 0.000 0.000 0.239 360 D C 0.508 176.939 176.300 0.218 0.000 1.267 360 D CA -0.494 53.675 54.000 0.283 0.000 0.823 360 D CB 0.621 41.538 40.800 0.195 0.000 1.056 360 D HN 0.102 nan 8.370 nan 0.000 0.494 361 R N 0.821 121.440 120.500 0.199 0.000 2.473 361 R HA 0.387 4.728 4.340 0.000 0.000 0.303 361 R C -1.931 174.344 176.300 -0.042 0.000 1.002 361 R CA -0.665 55.475 56.100 0.067 0.000 0.884 361 R CB 0.662 31.013 30.300 0.085 0.000 1.173 361 R HN 0.203 nan 8.270 nan 0.000 0.464 362 F N 5.559 125.190 119.950 -0.531 0.000 2.313 362 F HA 0.377 4.905 4.527 0.000 0.000 0.369 362 F C -0.727 174.841 175.800 -0.387 0.000 1.109 362 F CA -0.944 56.603 58.000 -0.755 0.000 1.132 362 F CB 0.561 38.870 39.000 -1.152 0.000 1.291 362 F HN 0.437 nan 8.300 nan 0.000 0.496 363 C N 7.191 126.505 119.300 0.022 0.000 2.307 363 C HA 0.243 4.704 4.460 0.000 0.000 0.340 363 C C 1.141 175.955 174.990 -0.294 0.000 1.275 363 C CA -0.648 58.276 59.018 -0.158 0.000 1.811 363 C CB 0.765 28.480 27.740 -0.041 0.000 2.372 363 C HN 0.803 nan 8.230 nan 0.000 0.531 364 L N 3.125 124.041 121.223 -0.513 0.000 2.554 364 L HA 0.207 4.547 4.340 0.000 0.000 0.225 364 L C 2.411 179.065 176.870 -0.359 0.000 1.104 364 L CA 0.994 55.458 54.840 -0.628 0.000 0.866 364 L CB -1.294 40.162 42.059 -1.004 0.000 1.047 364 L HN 0.952 nan 8.230 nan 0.000 0.468 365 G N -0.204 108.443 108.800 -0.255 0.000 2.625 365 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 365 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 365 G C 1.032 175.888 174.900 -0.074 0.000 1.132 365 G CA 0.466 45.480 45.100 -0.143 0.000 0.782 365 G HN 0.468 nan 8.290 nan 0.000 0.538 366 Q N 0.020 119.779 119.800 -0.068 0.000 2.115 366 Q HA 0.303 4.643 4.340 0.000 0.000 0.249 366 Q C -0.364 175.624 176.000 -0.020 0.000 0.830 366 Q CA -0.295 55.490 55.803 -0.029 0.000 1.104 366 Q CB -0.551 28.182 28.738 -0.009 0.000 1.207 366 Q HN 0.296 nan 8.270 nan 0.000 0.464 367 L N 1.292 122.495 121.223 -0.033 0.000 2.295 367 L HA 0.476 4.816 4.340 0.000 0.000 0.285 367 L C 0.042 176.922 176.870 0.017 0.000 1.035 367 L CA -0.632 54.208 54.840 0.001 0.000 0.806 367 L CB 1.810 43.869 42.059 0.001 0.000 1.214 367 L HN 0.027 nan 8.230 nan 0.000 0.426 368 S N 2.325 118.036 115.700 0.018 0.000 2.617 368 S HA 0.360 4.831 4.470 0.000 0.000 0.269 368 S C -0.210 174.400 174.600 0.017 0.000 1.292 368 S CA -0.482 57.724 58.200 0.010 0.000 1.010 368 S CB 0.937 64.135 63.200 -0.003 0.000 0.944 368 S HN 0.628 nan 8.310 nan 0.000 0.536 369 N N 0.496 119.197 118.700 0.002 0.000 3.049 369 N HA 0.043 4.783 4.740 0.000 0.000 0.241 369 N C 0.307 175.790 175.510 -0.044 0.000 1.323 369 N CA -0.255 52.796 53.050 0.002 0.000 0.824 369 N CB 0.169 38.677 38.487 0.036 0.000 1.557 369 N HN 0.261 nan 8.380 nan 0.000 0.612 370 V N 1.153 120.985 119.914 -0.137 0.000 2.453 370 V HA -0.231 3.889 4.120 0.000 0.000 0.252 370 V C 1.338 177.277 176.094 -0.258 0.000 1.068 370 V CA 1.851 64.011 62.300 -0.234 0.000 1.070 370 V CB -1.034 30.570 31.823 -0.364 0.000 0.664 370 V HN 0.657 nan 8.190 nan 0.000 0.461 371 H N -0.204 118.862 119.070 -0.006 0.000 2.551 371 H HA 0.253 4.809 4.556 0.000 0.000 0.266 371 H C 1.469 176.796 175.328 -0.003 0.000 0.977 371 H CA 0.157 56.202 56.048 -0.005 0.000 1.163 371 H CB -0.110 29.648 29.762 -0.007 0.000 1.381 371 H HN 0.453 nan 8.280 nan 0.000 0.581 372 R N 2.257 122.800 120.500 0.071 0.000 2.640 372 R HA -0.004 4.337 4.340 0.000 0.000 0.270 372 R C -0.145 176.180 176.300 0.041 0.000 1.024 372 R CA 0.567 56.698 56.100 0.051 0.000 1.085 372 R CB 0.407 30.726 30.300 0.031 0.000 0.963 372 R HN 0.275 nan 8.270 nan 0.000 0.426 373 T N -0.575 114.003 114.554 0.040 0.000 2.932 373 T HA 0.149 4.499 4.350 0.000 0.000 0.289 373 T C 0.935 175.652 174.700 0.028 0.000 1.039 373 T CA -0.902 61.218 62.100 0.032 0.000 1.024 373 T CB 1.751 70.640 68.868 0.034 0.000 1.090 373 T HN 0.758 nan 8.240 nan 0.000 0.496 374 E N 0.961 121.175 120.200 0.023 0.000 2.097 374 E HA -0.213 4.137 4.350 0.000 0.000 0.196 374 E C 2.237 178.853 176.600 0.028 0.000 1.000 374 E CA 1.605 58.019 56.400 0.023 0.000 0.804 374 E CB -0.524 29.188 29.700 0.020 0.000 0.740 374 E HN 0.822 nan 8.360 nan 0.000 0.454 375 A N 0.487 123.323 122.820 0.028 0.000 1.972 375 A HA -0.147 4.173 4.320 0.000 0.000 0.219 375 A C 2.083 179.689 177.584 0.036 0.000 1.169 375 A CA 1.186 53.241 52.037 0.029 0.000 0.635 375 A CB -0.452 18.562 19.000 0.024 0.000 0.810 375 A HN 0.330 nan 8.150 nan 0.000 0.446 376 I N -0.931 119.662 120.570 0.038 0.000 2.406 376 I HA -0.173 3.997 4.170 0.000 0.000 0.249 376 I C 2.339 178.485 176.117 0.048 0.000 1.122 376 I CA 1.078 62.406 61.300 0.046 0.000 1.431 376 I CB -0.468 37.558 38.000 0.045 0.000 1.087 376 I HN 0.379 nan 8.210 nan 0.000 0.424 377 E N 0.931 121.154 120.200 0.038 0.000 2.118 377 E HA -0.229 4.121 4.350 0.000 0.000 0.195 377 E C 2.308 178.931 176.600 0.039 0.000 0.992 377 E CA 1.047 57.465 56.400 0.031 0.000 0.804 377 E CB -0.052 29.661 29.700 0.022 0.000 0.741 377 E HN 0.381 nan 8.360 nan 0.000 0.458 378 R N 0.119 120.651 120.500 0.054 0.000 2.081 378 R HA -0.119 4.221 4.340 0.000 0.000 0.235 378 R C 2.310 178.700 176.300 0.149 0.000 1.131 378 R CA 1.205 57.358 56.100 0.088 0.000 0.960 378 R CB -0.223 30.126 30.300 0.081 0.000 0.856 378 R HN 0.112 nan 8.270 nan 0.000 0.436 379 A N 0.748 123.631 122.820 0.105 0.000 1.968 379 A HA -0.109 4.211 4.320 0.000 0.000 0.217 379 A C 2.008 179.651 177.584 0.100 0.000 1.169 379 A CA 0.899 53.003 52.037 0.113 0.000 0.638 379 A CB -0.230 18.818 19.000 0.079 0.000 0.812 379 A HN 0.194 nan 8.150 nan 0.000 0.446 380 R N -0.915 119.615 120.500 0.051 0.000 2.152 380 R HA -0.052 4.288 4.340 0.000 0.000 0.232 380 R C 1.413 177.676 176.300 -0.060 0.000 1.117 380 R CA 0.956 57.045 56.100 -0.019 0.000 0.981 380 R CB -0.307 29.980 30.300 -0.021 0.000 0.870 380 R HN 0.358 nan 8.270 nan 0.000 0.451 381 L N -0.582 120.618 121.223 -0.039 0.000 2.376 381 L HA -0.088 4.252 4.340 0.000 0.000 0.219 381 L C 1.264 178.015 176.870 -0.199 0.000 1.133 381 L CA 1.744 56.510 54.840 -0.123 0.000 0.816 381 L CB -0.619 41.347 42.059 -0.154 0.000 0.933 381 L HN 0.179 nan 8.230 nan 0.000 0.449 382 H N -1.130 117.939 119.070 -0.002 0.000 2.539 382 H HA 0.224 4.780 4.556 0.000 0.000 0.269 382 H C 1.398 176.805 175.328 0.131 0.000 0.980 382 H CA 0.095 56.185 56.048 0.070 0.000 1.152 382 H CB 0.170 29.832 29.762 -0.166 0.000 1.407 382 H HN 0.245 nan 8.280 nan 0.000 0.564 383 I N -1.418 119.179 120.570 0.046 0.000 3.784 383 I HA 0.291 4.461 4.170 0.000 0.000 0.314 383 I C 1.575 177.580 176.117 -0.187 0.000 1.401 383 I CA -0.218 61.046 61.300 -0.060 0.000 1.254 383 I CB -0.582 37.190 38.000 -0.380 0.000 1.165 383 I HN 0.107 nan 8.210 nan 0.000 0.420 384 G N 3.259 112.003 108.800 -0.092 0.000 3.569 384 G HA2 -0.340 3.621 3.960 0.000 0.000 0.224 384 G HA3 -0.340 3.621 3.960 0.000 0.000 0.224 384 G C 1.229 175.908 174.900 -0.369 0.000 1.013 384 G CA 0.994 45.986 45.100 -0.180 0.000 0.737 384 G HN 0.590 nan 8.290 nan 0.000 1.230 385 K N 1.596 121.949 120.400 -0.079 0.000 2.525 385 K HA 0.287 4.607 4.320 0.000 0.000 0.192 385 K C 1.627 178.203 176.600 -0.041 0.000 1.029 385 K CA 0.408 56.679 56.287 -0.027 0.000 1.029 385 K CB -0.168 32.393 32.500 0.101 0.000 0.814 385 K HN 0.804 nan 8.250 nan 0.000 0.503 386 G N 1.355 110.130 108.800 -0.040 0.000 2.574 386 G HA2 -0.340 3.620 3.960 0.000 0.000 0.282 386 G HA3 -0.340 3.620 3.960 0.000 0.000 0.282 386 G C 0.079 175.122 174.900 0.239 0.000 1.257 386 G CA 0.124 45.290 45.100 0.109 0.000 0.956 386 G HN 0.266 nan 8.290 nan 0.000 0.560 387 V N -2.960 117.149 119.914 0.325 0.000 3.177 387 V HA 0.887 5.007 4.120 0.000 0.000 0.319 387 V C -0.020 176.189 176.094 0.192 0.000 1.125 387 V CA 0.109 62.548 62.300 0.232 0.000 1.029 387 V CB 1.830 33.766 31.823 0.188 0.000 1.119 387 V HN 1.266 nan 8.190 nan 0.000 0.452 388 Q N 0.849 120.768 119.800 0.197 0.000 2.292 388 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 388 Q C -1.921 174.237 176.000 0.263 0.000 1.024 388 Q CA -0.640 55.286 55.803 0.205 0.000 0.768 388 Q CB 2.052 30.894 28.738 0.174 0.000 1.250 388 Q HN 0.883 nan 8.270 nan 0.000 0.447 389 L N 3.510 124.910 121.223 0.294 0.000 2.272 389 L HA 0.516 4.856 4.340 0.000 0.000 0.289 389 L C -0.411 176.720 176.870 0.435 0.000 1.032 389 L CA -0.362 54.707 54.840 0.383 0.000 0.810 389 L CB 1.606 43.906 42.059 0.401 0.000 1.205 389 L HN 0.663 nan 8.230 nan 0.000 0.422 390 E N 3.132 123.565 120.200 0.387 0.000 2.199 390 E HA 0.242 4.592 4.350 0.000 0.000 0.265 390 E C -1.544 175.073 176.600 0.028 0.000 0.882 390 E CA -0.679 55.842 56.400 0.202 0.000 0.759 390 E CB 2.083 31.917 29.700 0.223 0.000 1.148 390 E HN 0.634 nan 8.360 nan 0.000 0.412 391 C N 5.708 124.739 119.300 -0.449 0.000 2.285 391 C HA 0.478 4.938 4.460 0.000 0.000 0.335 391 C C -0.493 174.301 174.990 -0.326 0.000 1.267 391 C CA -0.379 58.259 59.018 -0.633 0.000 1.762 391 C CB -0.857 25.886 27.740 -1.662 0.000 2.365 391 C HN 0.687 nan 8.230 nan 0.000 0.527 392 K N 4.610 124.934 120.400 -0.125 0.000 2.207 392 K HA 0.634 4.954 4.320 0.000 0.000 0.255 392 K C 0.794 177.358 176.600 -0.061 0.000 0.941 392 K CA 0.387 56.606 56.287 -0.113 0.000 0.825 392 K CB 1.675 34.104 32.500 -0.118 0.000 1.119 392 K HN 1.135 nan 8.250 nan 0.000 0.430 393 G N 1.991 110.748 108.800 -0.072 0.000 2.566 393 G HA2 -0.414 3.546 3.960 0.000 0.000 0.280 393 G HA3 -0.414 3.546 3.960 0.000 0.000 0.280 393 G C 0.853 175.733 174.900 -0.034 0.000 1.225 393 G CA 0.775 45.851 45.100 -0.040 0.000 0.966 393 G HN 0.809 nan 8.290 nan 0.000 0.560 394 E N 0.344 120.543 120.200 -0.002 0.000 2.106 394 E HA 0.258 4.609 4.350 0.000 0.000 0.192 394 E C 1.696 178.329 176.600 0.055 0.000 0.984 394 E CA 1.895 58.305 56.400 0.018 0.000 0.806 394 E CB -0.398 29.317 29.700 0.024 0.000 0.750 394 E HN 1.704 nan 8.360 nan 0.000 0.458 395 G N 0.536 109.387 108.800 0.085 0.000 5.005 395 G HA2 0.027 3.988 3.960 0.000 0.000 0.222 395 G HA3 0.027 3.988 3.960 0.000 0.000 0.222 395 G C -1.345 173.731 174.900 0.294 0.000 1.437 395 G CA -0.519 44.695 45.100 0.189 0.000 0.894 395 G HN 0.039 nan 8.290 nan 0.000 0.394 396 D N 0.431 120.940 120.400 0.182 0.000 2.225 396 D HA 0.600 5.240 4.640 0.000 0.000 0.249 396 D C 0.205 176.698 176.300 0.322 0.000 1.052 396 D CA -0.017 54.109 54.000 0.209 0.000 0.909 396 D CB 2.366 43.228 40.800 0.104 0.000 1.186 396 D HN 0.050 nan 8.370 nan 0.000 0.431 397 V N 1.971 122.114 119.914 0.381 0.000 2.715 397 V HA 0.578 4.698 4.120 0.000 0.000 0.310 397 V C -0.867 175.380 176.094 0.255 0.000 1.054 397 V CA -0.815 61.718 62.300 0.389 0.000 0.928 397 V CB 1.502 33.571 31.823 0.409 0.000 1.007 397 V HN 0.514 nan 8.190 nan 0.000 0.437 398 W N 1.692 123.037 121.300 0.076 0.000 2.936 398 W HA 0.776 5.437 4.660 0.000 0.000 0.338 398 W C -0.912 175.671 176.519 0.108 0.000 1.121 398 W CA -0.680 56.663 57.345 -0.004 0.000 1.209 398 W CB 2.017 31.396 29.460 -0.135 0.000 1.420 398 W HN 0.304 nan 8.180 nan 0.000 0.516 399 V N 2.838 122.909 119.914 0.262 0.000 2.540 399 V HA 0.565 4.685 4.120 0.000 0.000 0.302 399 V C -0.549 175.768 176.094 0.371 0.000 1.035 399 V CA -1.297 61.166 62.300 0.271 0.000 0.873 399 V CB 1.818 33.728 31.823 0.144 0.000 0.992 399 V HN 0.479 nan 8.190 nan 0.000 0.428 400 R N 3.536 124.269 120.500 0.388 0.000 2.409 400 R HA 0.491 4.831 4.340 0.000 0.000 0.313 400 R C -0.833 175.598 176.300 0.219 0.000 0.953 400 R CA -0.369 55.956 56.100 0.375 0.000 0.849 400 R CB 1.152 31.633 30.300 0.302 0.000 1.171 400 R HN 0.759 nan 8.270 nan 0.000 0.458 401 C N 7.638 127.048 119.300 0.182 0.000 2.383 401 C HA 0.276 4.736 4.460 0.000 0.000 0.350 401 C C 1.274 176.335 174.990 0.119 0.000 1.173 401 C CA -0.577 58.522 59.018 0.135 0.000 1.645 401 C CB -1.244 26.555 27.740 0.099 0.000 2.221 401 C HN 0.954 nan 8.230 nan 0.000 0.528 402 L N 4.353 125.647 121.223 0.118 0.000 2.591 402 L HA 0.133 4.473 4.340 0.000 0.000 0.228 402 L C 1.534 178.454 176.870 0.083 0.000 1.133 402 L CA 0.196 55.091 54.840 0.092 0.000 0.880 402 L CB -0.531 41.581 42.059 0.088 0.000 1.033 402 L HN 0.651 nan 8.230 nan 0.000 0.450 403 S N -0.358 115.401 115.700 0.098 0.000 2.652 403 S HA 0.095 4.565 4.470 0.000 0.000 0.270 403 S C 0.834 175.448 174.600 0.023 0.000 1.243 403 S CA -0.622 57.631 58.200 0.089 0.000 0.999 403 S CB 1.018 64.318 63.200 0.167 0.000 0.973 403 S HN 0.166 nan 8.310 nan 0.000 0.544 404 D N 0.648 121.002 120.400 -0.076 0.000 2.363 404 D HA 0.059 4.699 4.640 0.000 0.000 0.220 404 D C -0.084 175.938 176.300 -0.464 0.000 0.994 404 D CA 0.878 54.711 54.000 -0.280 0.000 0.890 404 D CB -0.031 40.513 40.800 -0.427 0.000 0.906 404 D HN 0.508 nan 8.370 nan 0.000 0.530 405 H N -0.196 118.935 119.070 0.101 0.000 2.538 405 H HA 0.526 5.082 4.556 0.000 0.000 0.353 405 H C 0.141 175.486 175.328 0.028 0.000 1.109 405 H CA -1.015 55.079 56.048 0.077 0.000 1.192 405 H CB 1.614 31.446 29.762 0.116 0.000 1.555 405 H HN -0.129 nan 8.280 nan 0.000 0.518 406 A N 2.530 125.354 122.820 0.007 0.000 2.521 406 A HA 0.221 4.542 4.320 0.000 0.000 0.237 406 A C 0.203 177.663 177.584 -0.208 0.000 1.087 406 A CA -0.019 51.876 52.037 -0.238 0.000 0.777 406 A CB 0.174 18.801 19.000 -0.622 0.000 1.035 406 A HN 0.402 nan 8.150 nan 0.000 0.510 407 V N 0.942 120.658 119.914 -0.331 0.000 2.604 407 V HA 0.483 4.603 4.120 0.000 0.000 0.305 407 V C -1.049 174.786 176.094 -0.432 0.000 1.043 407 V CA -0.235 61.940 62.300 -0.208 0.000 0.888 407 V CB 1.455 33.217 31.823 -0.103 0.000 0.995 407 V HN 0.647 nan 8.190 nan 0.000 0.429 408 F N 3.791 123.719 119.950 -0.037 0.000 2.404 408 F HA 0.633 5.160 4.527 0.000 0.000 0.354 408 F C 0.190 176.024 175.800 0.057 0.000 1.122 408 F CA -0.577 57.379 58.000 -0.072 0.000 1.080 408 F CB 1.605 40.495 39.000 -0.184 0.000 1.131 408 F HN 0.143 nan 8.300 nan 0.000 0.471 409 V N 3.005 122.987 119.914 0.113 0.000 2.769 409 V HA 0.443 4.563 4.120 0.000 0.000 0.312 409 V C -0.509 175.714 176.094 0.215 0.000 1.058 409 V CA -0.927 61.475 62.300 0.170 0.000 0.952 409 V CB 1.916 33.783 31.823 0.074 0.000 1.019 409 V HN 0.652 nan 8.190 nan 0.000 0.445 410 Q N 2.478 122.425 119.800 0.245 0.000 2.401 410 Q HA 0.539 4.879 4.340 0.000 0.000 0.260 410 Q C -1.006 175.007 176.000 0.021 0.000 1.034 410 Q CA -0.181 55.736 55.803 0.191 0.000 0.737 410 Q CB 1.796 30.703 28.738 0.281 0.000 1.227 410 Q HN 0.967 nan 8.270 nan 0.000 0.488 411 S N 2.236 117.906 115.700 -0.050 0.000 2.575 411 S HA 0.311 4.782 4.470 0.000 0.000 0.278 411 S C -0.105 174.458 174.600 -0.062 0.000 1.139 411 S CA -0.548 57.618 58.200 -0.056 0.000 0.954 411 S CB 0.684 63.902 63.200 0.029 0.000 1.054 411 S HN 0.544 nan 8.310 nan 0.000 0.483 412 Y N 1.687 122.064 120.300 0.128 0.000 2.333 412 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 412 Y C 2.052 177.998 175.900 0.077 0.000 1.144 412 Y CA 1.559 59.722 58.100 0.105 0.000 1.228 412 Y CB -0.677 37.860 38.460 0.128 0.000 0.985 412 Y HN 0.938 nan 8.280 nan 0.000 0.542 413 Y N 0.236 120.609 120.300 0.121 0.000 2.089 413 Y HA -0.259 4.292 4.550 0.000 0.000 0.282 413 Y C 2.080 177.929 175.900 -0.085 0.000 1.139 413 Y CA 1.603 59.701 58.100 -0.004 0.000 1.123 413 Y CB -0.774 37.656 38.460 -0.050 0.000 0.980 413 Y HN 0.024 nan 8.280 nan 0.000 0.493 414 L N -0.203 120.827 121.223 -0.321 0.000 2.046 414 L HA -0.235 4.105 4.340 0.000 0.000 0.208 414 L C 2.186 178.867 176.870 -0.316 0.000 1.077 414 L CA 1.504 56.000 54.840 -0.574 0.000 0.747 414 L CB -0.809 40.631 42.059 -1.032 0.000 0.896 414 L HN 0.199 nan 8.230 nan 0.000 0.432 415 D N -0.148 120.174 120.400 -0.129 0.000 2.133 415 D HA -0.247 4.393 4.640 0.000 0.000 0.192 415 D C 2.175 178.511 176.300 0.060 0.000 1.001 415 D CA 1.402 55.493 54.000 0.151 0.000 0.844 415 D CB -0.154 40.768 40.800 0.203 0.000 0.944 415 D HN 0.283 nan 8.370 nan 0.000 0.447 416 R N 0.685 121.169 120.500 -0.027 0.000 2.052 416 R HA -0.095 4.245 4.340 0.000 0.000 0.224 416 R C 1.969 178.188 176.300 -0.134 0.000 1.165 416 R CA 0.913 56.975 56.100 -0.063 0.000 0.939 416 R CB -0.088 30.171 30.300 -0.069 0.000 0.834 416 R HN -0.025 nan 8.270 nan 0.000 0.435 417 E N 0.639 120.661 120.200 -0.297 0.000 2.164 417 E HA -0.277 4.073 4.350 0.000 0.000 0.206 417 E C 1.836 178.338 176.600 -0.163 0.000 1.032 417 E CA 1.691 57.904 56.400 -0.312 0.000 0.832 417 E CB -0.332 29.021 29.700 -0.578 0.000 0.742 417 E HN 0.523 nan 8.360 nan 0.000 0.460 418 A N -0.377 122.379 122.820 -0.108 0.000 1.865 418 A HA -0.059 4.262 4.320 0.000 0.000 0.217 418 A C 2.078 179.648 177.584 -0.023 0.000 1.191 418 A CA 2.838 54.865 52.037 -0.016 0.000 0.623 418 A CB -0.413 18.647 19.000 0.101 0.000 0.826 418 A HN 0.440 nan 8.150 nan 0.000 0.444 419 G N -2.901 105.887 108.800 -0.019 0.000 2.425 419 G HA2 -0.089 3.871 3.960 0.000 0.000 0.177 419 G HA3 -0.089 3.871 3.960 0.000 0.000 0.177 419 G C 0.393 175.291 174.900 -0.004 0.000 0.999 419 G CA 0.056 45.145 45.100 -0.018 0.000 0.723 419 G HN 0.528 nan 8.290 nan 0.000 0.491 420 R N 0.500 121.007 120.500 0.011 0.000 2.541 420 R HA 0.737 5.077 4.340 0.000 0.000 0.263 420 R C 0.842 177.163 176.300 0.035 0.000 1.112 420 R CA 0.093 56.203 56.100 0.017 0.000 1.170 420 R CB 0.558 30.866 30.300 0.013 0.000 1.167 420 R HN 0.385 nan 8.270 nan 0.000 0.582 421 A N 1.612 124.455 122.820 0.038 0.000 2.327 421 A HA 0.312 4.632 4.320 0.000 0.000 0.255 421 A C -2.074 175.571 177.584 0.101 0.000 1.099 421 A CA -1.251 50.817 52.037 0.052 0.000 0.801 421 A CB -0.462 18.561 19.000 0.039 0.000 1.062 421 A HN 0.366 nan 8.150 nan 0.000 0.496 422 P HA 0.211 nan 4.420 nan 0.000 0.262 422 P C 0.584 178.075 177.300 0.318 0.000 1.182 422 P CA 1.857 65.092 63.100 0.225 0.000 0.761 422 P CB 0.246 31.991 31.700 0.075 0.000 0.795 423 G N 3.120 112.199 108.800 0.465 0.000 2.247 423 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 423 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 423 G C 0.070 175.045 174.900 0.125 0.000 0.852 423 G CA 0.637 45.864 45.100 0.211 0.000 1.281 423 G HN 0.740 nan 8.290 nan 0.000 0.378 424 D N -0.760 119.688 120.400 0.081 0.000 3.285 424 D HA 0.510 5.150 4.640 0.000 0.000 0.314 424 D C 0.183 176.469 176.300 -0.024 0.000 1.601 424 D CA 0.889 54.908 54.000 0.033 0.000 0.772 424 D CB -0.221 40.603 40.800 0.040 0.000 1.312 424 D HN 1.262 nan 8.370 nan 0.000 0.550 425 A N -0.314 122.470 122.820 -0.059 0.000 2.582 425 A HA 0.585 4.905 4.320 0.000 0.000 0.297 425 A C -1.630 175.744 177.584 -0.349 0.000 1.059 425 A CA -0.624 51.278 52.037 -0.225 0.000 0.705 425 A CB 1.508 20.348 19.000 -0.267 0.000 1.279 425 A HN 0.135 nan 8.150 nan 0.000 0.404 426 V N 2.631 122.252 119.914 -0.489 0.000 2.417 426 V HA 0.466 4.586 4.120 0.000 0.000 0.291 426 V C -0.750 175.032 176.094 -0.519 0.000 1.024 426 V CA -0.468 61.510 62.300 -0.536 0.000 0.861 426 V CB 1.390 32.742 31.823 -0.785 0.000 0.985 426 V HN 0.896 nan 8.190 nan 0.000 0.436 427 H N 2.799 121.769 119.070 -0.166 0.000 2.556 427 H HA 0.403 4.959 4.556 0.000 0.000 0.310 427 H C -0.019 175.213 175.328 -0.160 0.000 1.057 427 H CA -0.443 55.542 56.048 -0.105 0.000 1.264 427 H CB 0.839 30.551 29.762 -0.082 0.000 1.404 427 H HN 0.512 nan 8.280 nan 0.000 0.462 428 K N 4.467 124.797 120.400 -0.117 0.000 2.284 428 K HA 0.263 4.583 4.320 0.000 0.000 0.287 428 K C -0.716 175.709 176.600 -0.291 0.000 1.081 428 K CA -0.315 55.690 56.287 -0.470 0.000 0.910 428 K CB 0.313 32.569 32.500 -0.406 0.000 1.088 428 K HN 0.613 nan 8.250 nan 0.000 0.478 429 I N 5.912 126.270 120.570 -0.352 0.000 2.304 429 I HA 0.130 4.301 4.170 0.000 0.000 0.291 429 I C -0.275 175.739 176.117 -0.172 0.000 1.018 429 I CA -0.867 60.361 61.300 -0.119 0.000 1.260 429 I CB 0.419 38.378 38.000 -0.070 0.000 1.390 429 I HN 0.549 nan 8.210 nan 0.000 0.475 430 Y N 7.267 127.520 120.300 -0.078 0.000 2.330 430 Y HA 0.173 4.723 4.550 0.000 0.000 0.341 430 Y C -1.861 174.038 175.900 -0.003 0.000 1.278 430 Y CA -1.915 56.158 58.100 -0.045 0.000 1.453 430 Y CB -0.226 38.223 38.460 -0.018 0.000 1.342 430 Y HN 0.393 nan 8.280 nan 0.000 0.590 431 P HA -0.046 nan 4.420 nan 0.000 0.264 431 P C 0.239 177.611 177.300 0.120 0.000 1.183 431 P CA 1.367 64.528 63.100 0.101 0.000 0.763 431 P CB 0.541 32.286 31.700 0.075 0.000 0.807 432 S N -0.395 115.368 115.700 0.105 0.000 2.981 432 S HA -0.255 4.215 4.470 0.000 0.000 0.274 432 S C 0.824 175.510 174.600 0.143 0.000 1.297 432 S CA 1.188 59.451 58.200 0.105 0.000 1.266 432 S CB -1.790 61.458 63.200 0.079 0.000 1.542 432 S HN 0.852 nan 8.310 nan 0.000 0.674 433 A N 0.185 123.105 122.820 0.167 0.000 2.386 433 A HA 0.575 4.895 4.320 0.000 0.000 0.246 433 A C -0.237 177.523 177.584 0.294 0.000 1.089 433 A CA 0.395 52.552 52.037 0.199 0.000 0.790 433 A CB 0.313 19.422 19.000 0.182 0.000 1.042 433 A HN 0.847 nan 8.150 nan 0.000 0.497 434 Y N 0.874 121.263 120.300 0.148 0.000 2.541 434 Y HA 0.510 5.060 4.550 0.000 0.000 0.350 434 Y C -1.354 174.703 175.900 0.261 0.000 1.075 434 Y CA -0.798 57.434 58.100 0.220 0.000 1.302 434 Y CB 0.528 39.125 38.460 0.228 0.000 1.094 434 Y HN 0.495 nan 8.280 nan 0.000 0.579 435 I N 4.860 125.428 120.570 -0.003 0.000 2.525 435 I HA 0.311 4.481 4.170 0.000 0.000 0.301 435 I C -0.429 175.344 176.117 -0.572 0.000 0.992 435 I CA -0.847 60.309 61.300 -0.241 0.000 1.162 435 I CB 1.822 39.754 38.000 -0.113 0.000 1.332 435 I HN 0.434 nan 8.210 nan 0.000 0.458 436 K N 4.712 124.435 120.400 -1.128 0.000 2.258 436 K HA 0.383 4.704 4.320 0.000 0.000 0.284 436 K C 0.329 176.606 176.600 -0.539 0.000 1.051 436 K CA -0.207 55.137 56.287 -1.571 0.000 0.923 436 K CB 0.924 32.193 32.500 -2.052 0.000 1.046 436 K HN 0.554 nan 8.250 nan 0.000 0.474 437 V N 1.967 121.688 119.914 -0.321 0.000 3.477 437 V HA 0.418 4.539 4.120 0.000 0.000 0.297 437 V C -0.517 175.650 176.094 0.121 0.000 1.433 437 V CA -0.236 62.067 62.300 0.004 0.000 1.052 437 V CB -0.438 31.397 31.823 0.020 0.000 0.895 437 V HN 0.652 nan 8.190 nan 0.000 0.438 438 F N 0.817 120.553 119.950 -0.358 0.000 2.623 438 F HA 0.622 5.149 4.527 0.000 0.000 0.323 438 F C -1.617 173.888 175.800 -0.491 0.000 1.158 438 F CA -0.843 56.969 58.000 -0.313 0.000 1.030 438 F CB 1.740 40.710 39.000 -0.050 0.000 1.280 438 F HN 0.045 nan 8.300 nan 0.000 0.474 439 D N 6.796 126.394 120.400 -1.337 0.000 2.344 439 D HA 0.219 4.859 4.640 0.000 0.000 0.239 439 D C 0.666 176.350 176.300 -1.025 0.000 1.064 439 D CA -0.270 53.152 54.000 -0.963 0.000 0.829 439 D CB 2.023 42.396 40.800 -0.713 0.000 1.129 439 D HN 0.808 nan 8.370 nan 0.000 0.506 440 L N 4.189 125.055 121.223 -0.595 0.000 2.017 440 L HA -0.143 4.197 4.340 0.000 0.000 0.208 440 L C 2.584 179.381 176.870 -0.121 0.000 1.073 440 L CA 1.007 55.686 54.840 -0.268 0.000 0.745 440 L CB 0.047 42.115 42.059 0.015 0.000 0.894 440 L HN 0.415 nan 8.230 nan 0.000 0.432 441 R N -0.598 119.850 120.500 -0.087 0.000 2.070 441 R HA -0.247 4.093 4.340 0.000 0.000 0.232 441 R C 2.153 178.452 176.300 -0.002 0.000 1.138 441 R CA 1.848 57.951 56.100 0.005 0.000 0.936 441 R CB -0.724 29.576 30.300 -0.001 0.000 0.839 441 R HN 0.508 nan 8.270 nan 0.000 0.429 442 Q N 0.648 120.408 119.800 -0.067 0.000 2.217 442 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 442 Q C 2.184 178.172 176.000 -0.019 0.000 0.988 442 Q CA 1.892 57.676 55.803 -0.033 0.000 0.878 442 Q CB -0.227 28.504 28.738 -0.011 0.000 0.909 442 Q HN 0.416 nan 8.270 nan 0.000 0.424 443 C N -0.044 119.222 119.300 -0.057 0.000 2.476 443 C HA -0.109 4.352 4.460 0.000 0.000 0.278 443 C C 2.700 177.772 174.990 0.137 0.000 1.274 443 C CA 1.207 60.257 59.018 0.054 0.000 1.713 443 C CB -1.101 26.697 27.740 0.096 0.000 2.039 443 C HN 0.745 nan 8.230 nan 0.000 0.484 444 H N 0.932 120.017 119.070 0.026 0.000 2.353 444 H HA -0.022 4.534 4.556 0.000 0.000 0.300 444 H C 2.432 177.773 175.328 0.022 0.000 1.090 444 H CA 1.995 58.066 56.048 0.038 0.000 1.327 444 H CB -0.241 29.541 29.762 0.033 0.000 1.383 444 H HN 0.486 nan 8.280 nan 0.000 0.508 445 R N -0.128 120.345 120.500 -0.046 0.000 2.061 445 R HA -0.138 4.202 4.340 0.000 0.000 0.230 445 R C 2.489 178.741 176.300 -0.080 0.000 1.140 445 R CA 1.474 57.504 56.100 -0.115 0.000 0.940 445 R CB -0.464 29.804 30.300 -0.053 0.000 0.839 445 R HN 0.450 nan 8.270 nan 0.000 0.429 446 Q N 0.643 120.423 119.800 -0.032 0.000 2.197 446 Q HA -0.215 4.125 4.340 0.000 0.000 0.207 446 Q C 2.085 178.067 176.000 -0.031 0.000 0.984 446 Q CA 1.643 57.427 55.803 -0.031 0.000 0.869 446 Q CB 0.000 28.726 28.738 -0.021 0.000 0.906 446 Q HN 0.291 nan 8.270 nan 0.000 0.426 447 M N -0.300 119.298 119.600 -0.002 0.000 2.175 447 M HA -0.194 4.287 4.480 0.000 0.000 0.264 447 M C 1.937 178.233 176.300 -0.006 0.000 1.063 447 M CA 1.528 56.842 55.300 0.023 0.000 1.119 447 M CB 0.190 32.853 32.600 0.105 0.000 1.377 447 M HN 0.202 nan 8.290 nan 0.000 0.415 448 Q N -0.523 119.240 119.800 -0.061 0.000 2.119 448 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 448 Q C 2.062 178.033 176.000 -0.048 0.000 0.972 448 Q CA 1.473 57.233 55.803 -0.073 0.000 0.847 448 Q CB -0.188 28.457 28.738 -0.155 0.000 0.903 448 Q HN 0.574 nan 8.270 nan 0.000 0.433 449 Q N 1.033 120.802 119.800 -0.053 0.000 1.927 449 Q HA -0.289 4.051 4.340 0.000 0.000 0.210 449 Q C 1.902 177.884 176.000 -0.030 0.000 1.001 449 Q CA 1.991 57.770 55.803 -0.040 0.000 0.862 449 Q CB -0.121 28.592 28.738 -0.042 0.000 0.934 449 Q HN 0.422 nan 8.270 nan 0.000 0.420 450 Q N -0.160 119.620 119.800 -0.032 0.000 2.297 450 Q HA -0.156 4.185 4.340 0.000 0.000 0.208 450 Q C 1.885 177.877 176.000 -0.014 0.000 0.981 450 Q CA 1.390 57.177 55.803 -0.028 0.000 0.876 450 Q CB -0.218 28.496 28.738 -0.041 0.000 0.921 450 Q HN 0.503 nan 8.270 nan 0.000 0.446 451 A N 0.978 123.793 122.820 -0.008 0.000 1.841 451 A HA -0.078 4.242 4.320 0.000 0.000 0.214 451 A C 2.297 179.881 177.584 0.001 0.000 1.195 451 A CA 1.493 53.532 52.037 0.004 0.000 0.611 451 A CB -0.971 18.037 19.000 0.013 0.000 0.835 451 A HN 0.397 nan 8.150 nan 0.000 0.443 452 A N -1.055 121.762 122.820 -0.006 0.000 2.019 452 A HA -0.041 4.279 4.320 0.000 0.000 0.219 452 A C 2.224 179.804 177.584 -0.006 0.000 1.164 452 A CA 2.177 54.211 52.037 -0.006 0.000 0.644 452 A CB -1.190 17.803 19.000 -0.011 0.000 0.805 452 A HN 0.453 nan 8.150 nan 0.000 0.449 453 T N 0.329 114.878 114.554 -0.009 0.000 2.708 453 T HA -0.057 4.293 4.350 0.000 0.000 0.266 453 T C 2.207 176.904 174.700 -0.005 0.000 1.037 453 T CA 1.650 63.745 62.100 -0.009 0.000 1.146 453 T CB -0.386 68.474 68.868 -0.014 0.000 0.865 453 T HN 0.597 nan 8.240 nan 0.000 0.435 454 A N 1.101 123.919 122.820 -0.003 0.000 1.929 454 A HA -0.083 4.237 4.320 0.000 0.000 0.216 454 A C 2.254 179.839 177.584 0.002 0.000 1.176 454 A CA 1.747 53.784 52.037 0.001 0.000 0.628 454 A CB -0.732 18.270 19.000 0.004 0.000 0.816 454 A HN 0.448 nan 8.150 nan 0.000 0.444 455 Q N 0.477 120.278 119.800 0.002 0.000 2.173 455 Q HA -0.091 4.249 4.340 0.000 0.000 0.208 455 Q C 0.982 176.982 176.000 0.001 0.000 0.989 455 Q CA 1.586 57.391 55.803 0.003 0.000 0.872 455 Q CB -0.531 28.208 28.738 0.003 0.000 0.909 455 Q HN 0.544 nan 8.270 nan 0.000 0.420 456 A N -0.217 122.602 122.820 -0.001 0.000 2.798 456 A HA 0.642 4.962 4.320 0.000 0.000 0.316 456 A C -0.612 176.971 177.584 -0.001 0.000 1.506 456 A CA 0.230 52.266 52.037 -0.001 0.000 1.162 456 A CB -0.353 18.646 19.000 -0.003 0.000 1.138 456 A HN 0.362 nan 8.150 nan 0.000 0.532 457 A N 1.704 124.524 122.820 -0.000 0.000 2.839 457 A HA 0.645 4.965 4.320 0.000 0.000 0.303 457 A C -0.145 177.440 177.584 0.001 0.000 1.181 457 A CA 0.352 52.389 52.037 0.000 0.000 0.808 457 A CB -0.097 18.904 19.000 0.001 0.000 1.391 457 A HN 1.775 nan 8.150 nan 0.000 0.433 458 A N 1.060 123.880 122.820 0.000 0.000 2.317 458 A HA 0.966 5.286 4.320 0.000 0.000 0.327 458 A C 0.336 177.920 177.584 0.000 0.000 1.178 458 A CA 0.263 52.300 52.037 0.000 0.000 0.817 458 A CB 1.030 20.030 19.000 -0.000 0.000 1.189 458 A HN 2.205 nan 8.150 nan 0.000 0.489 459 A N 0.912 123.732 122.820 0.000 0.000 2.539 459 A HA 1.085 5.405 4.320 0.000 0.000 0.272 459 A C 0.051 177.635 177.584 0.000 0.000 1.286 459 A CA 0.024 52.062 52.037 0.000 0.000 0.792 459 A CB 0.864 19.865 19.000 0.001 0.000 1.355 459 A HN 2.742 nan 8.150 nan 0.000 0.472 460 A N -1.941 120.880 122.820 0.000 0.000 3.828 460 A HA 0.592 4.912 4.320 0.000 0.000 0.260 460 A C -1.470 176.114 177.584 0.000 0.000 0.983 460 A CA -0.024 52.013 52.037 0.000 0.000 0.549 460 A CB -0.144 18.856 19.000 0.000 0.000 1.718 460 A HN 0.940 nan 8.150 nan 0.000 0.841 493 D N -0.419 120.009 120.400 0.046 0.000 2.348 493 D HA -0.132 4.508 4.640 0.000 0.000 0.216 493 D C 1.054 177.388 176.300 0.056 0.000 0.970 493 D CA 1.002 55.034 54.000 0.054 0.000 0.889 493 D CB -0.109 40.721 40.800 0.050 0.000 0.912 493 D HN 0.549 nan 8.370 nan 0.000 0.524 494 D N 0.493 120.921 120.400 0.048 0.000 2.277 494 D HA -0.029 4.611 4.640 0.000 0.000 0.208 494 D C 1.969 178.296 176.300 0.044 0.000 0.962 494 D CA 0.155 54.183 54.000 0.046 0.000 0.865 494 D CB 0.443 41.260 40.800 0.028 0.000 0.939 494 D HN 0.223 nan 8.370 nan 0.000 0.510 495 L N 0.779 122.031 121.223 0.048 0.000 2.375 495 L HA 0.011 4.352 4.340 0.000 0.000 0.215 495 L C 2.038 178.956 176.870 0.080 0.000 1.108 495 L CA 0.733 55.605 54.840 0.053 0.000 0.830 495 L CB -0.446 41.647 42.059 0.056 0.000 0.959 495 L HN 0.126 nan 8.230 nan 0.000 0.457 496 R N -0.237 120.312 120.500 0.081 0.000 2.334 496 R HA 0.068 4.408 4.340 0.000 0.000 0.220 496 R C 1.520 177.868 176.300 0.080 0.000 0.917 496 R CA -0.074 56.075 56.100 0.081 0.000 1.073 496 R CB -0.145 30.199 30.300 0.073 0.000 1.056 496 R HN 0.282 nan 8.270 nan 0.000 0.506 497 R N 0.594 121.176 120.500 0.135 0.000 2.161 497 R HA 0.145 4.485 4.340 0.000 0.000 0.213 497 R C 1.797 178.319 176.300 0.370 0.000 1.055 497 R CA 0.510 56.742 56.100 0.220 0.000 0.996 497 R CB -0.223 30.272 30.300 0.325 0.000 0.901 497 R HN 0.174 nan 8.270 nan 0.000 0.456 498 L N 0.072 121.483 121.223 0.312 0.000 2.313 498 L HA -0.021 4.319 4.340 0.000 0.000 0.214 498 L C 1.211 178.293 176.870 0.353 0.000 1.119 498 L CA 0.415 55.482 54.840 0.379 0.000 0.809 498 L CB -0.114 42.050 42.059 0.175 0.000 0.933 498 L HN 0.260 nan 8.230 nan 0.000 0.449 499 C N 0.236 119.647 119.300 0.185 0.000 2.614 499 C HA 0.430 4.890 4.460 0.000 0.000 0.299 499 C C 0.880 175.794 174.990 -0.128 0.000 1.293 499 C CA -0.642 58.408 59.018 0.053 0.000 1.713 499 C CB -1.398 26.389 27.740 0.080 0.000 1.890 499 C HN 0.203 nan 8.230 nan 0.000 0.602 500 I N 0.332 120.845 120.570 -0.094 0.000 2.730 500 I HA 0.485 4.655 4.170 0.000 0.000 0.298 500 I C -0.830 175.219 176.117 -0.112 0.000 1.089 500 I CA -0.581 60.610 61.300 -0.183 0.000 1.041 500 I CB 2.055 39.912 38.000 -0.239 0.000 1.235 500 I HN -0.086 nan 8.210 nan 0.000 0.423 501 L N 5.045 126.213 121.223 -0.092 0.000 2.385 501 L HA 0.581 4.921 4.340 0.000 0.000 0.273 501 L C -0.673 176.227 176.870 0.051 0.000 0.990 501 L CA -0.594 54.238 54.840 -0.013 0.000 0.821 501 L CB 2.043 44.103 42.059 0.002 0.000 1.279 501 L HN 0.493 nan 8.230 nan 0.000 0.412 502 R N 4.442 124.983 120.500 0.068 0.000 2.534 502 R HA 0.774 5.114 4.340 0.000 0.000 0.301 502 R C -0.988 175.409 176.300 0.161 0.000 0.961 502 R CA -0.703 55.465 56.100 0.113 0.000 0.871 502 R CB 2.437 32.700 30.300 -0.062 0.000 1.170 502 R HN 0.627 nan 8.270 nan 0.000 0.446 503 M N -0.601 119.115 119.600 0.193 0.000 2.378 503 M HA 0.474 4.954 4.480 0.000 0.000 0.289 503 M C -1.093 175.302 176.300 0.158 0.000 1.136 503 M CA -0.554 54.851 55.300 0.174 0.000 0.917 503 M CB 2.468 35.089 32.600 0.034 0.000 1.669 503 M HN 0.301 nan 8.290 nan 0.000 0.461 504 S N 1.300 117.165 115.700 0.274 0.000 2.565 504 S HA 0.632 5.102 4.470 0.000 0.000 0.290 504 S C -0.055 174.648 174.600 0.172 0.000 1.150 504 S CA -0.619 57.752 58.200 0.286 0.000 1.058 504 S CB 0.623 64.055 63.200 0.386 0.000 1.032 504 S HN 0.739 nan 8.310 nan 0.000 0.510 505 F N 2.371 122.497 119.950 0.294 0.000 2.219 505 F HA 0.080 4.608 4.527 0.000 0.000 0.294 505 F C 1.978 177.907 175.800 0.214 0.000 1.086 505 F CA 1.123 59.256 58.000 0.221 0.000 1.330 505 F CB 0.327 39.427 39.000 0.168 0.000 1.047 505 F HN 0.544 nan 8.300 nan 0.000 0.495 506 V N -3.513 116.631 119.914 0.384 0.000 3.359 506 V HA 0.345 4.465 4.120 0.000 0.000 0.270 506 V C -0.235 175.967 176.094 0.180 0.000 1.583 506 V CA -0.096 62.360 62.300 0.259 0.000 1.019 506 V CB 0.293 32.181 31.823 0.107 0.000 0.831 506 V HN -0.189 nan 8.190 nan 0.000 0.426 507 K N 2.434 122.894 120.400 0.100 0.000 2.307 507 K HA 0.664 4.984 4.320 0.000 0.000 0.263 507 K C 0.361 176.628 176.600 -0.556 0.000 0.973 507 K CA 0.253 56.439 56.287 -0.167 0.000 0.846 507 K CB 1.602 34.044 32.500 -0.096 0.000 1.100 507 K HN 0.408 nan 8.250 nan 0.000 0.438 508 G N 1.650 109.489 108.800 -1.601 0.000 2.653 508 G HA2 0.373 4.333 3.960 0.000 0.000 0.265 508 G HA3 0.373 4.333 3.960 0.000 0.000 0.265 508 G C -0.931 173.233 174.900 -1.226 0.000 1.237 508 G CA -0.462 43.035 45.100 -2.672 0.000 0.946 508 G HN 0.703 nan 8.290 nan 0.000 0.522 509 W N -1.493 119.182 121.300 -1.043 0.000 3.573 509 W HA 0.647 5.307 4.660 0.000 0.000 0.306 509 W C -0.122 176.330 176.519 -0.113 0.000 1.227 509 W CA -0.665 56.428 57.345 -0.420 0.000 1.212 509 W CB 0.667 29.918 29.460 -0.349 0.000 1.331 509 W HN 1.547 nan 8.180 nan 0.000 0.524 510 G N 2.468 111.336 108.800 0.113 0.000 2.350 510 G HA2 0.142 4.102 3.960 0.000 0.000 0.282 510 G HA3 0.142 4.102 3.960 0.000 0.000 0.282 510 G C -2.705 172.224 174.900 0.047 0.000 1.314 510 G CA -0.271 44.843 45.100 0.023 0.000 0.915 510 G HN 0.311 nan 8.290 nan 0.000 0.499 511 P HA 0.042 nan 4.420 nan 0.000 0.217 511 P C 0.771 177.991 177.300 -0.133 0.000 1.148 511 P CA 1.470 64.531 63.100 -0.064 0.000 0.828 511 P CB 0.133 31.788 31.700 -0.075 0.000 0.783 512 D N -2.714 117.534 120.400 -0.254 0.000 2.328 512 D HA 0.078 4.719 4.640 0.000 0.000 0.221 512 D C 0.049 175.867 176.300 -0.804 0.000 1.072 512 D CA 0.527 54.205 54.000 -0.537 0.000 0.850 512 D CB 0.053 40.417 40.800 -0.726 0.000 0.922 512 D HN 0.263 nan 8.370 nan 0.000 0.516 513 Y N -0.875 119.360 120.300 -0.108 0.000 2.615 513 Y HA 0.272 4.822 4.550 0.000 0.000 0.341 513 Y C -1.671 174.187 175.900 -0.070 0.000 1.089 513 Y CA -1.971 56.066 58.100 -0.106 0.000 1.049 513 Y CB 0.898 39.257 38.460 -0.169 0.000 1.296 513 Y HN -0.321 nan 8.280 nan 0.000 0.470 514 P HA -0.015 nan 4.420 nan 0.000 0.234 514 P C -0.401 176.927 177.300 0.046 0.000 1.167 514 P CA 0.940 64.071 63.100 0.053 0.000 0.763 514 P CB 0.466 32.187 31.700 0.035 0.000 0.835 515 R N 0.182 120.725 120.500 0.070 0.000 2.338 515 R HA 0.291 4.631 4.340 0.000 0.000 0.317 515 R C 1.130 177.483 176.300 0.088 0.000 0.968 515 R CA -0.411 55.716 56.100 0.045 0.000 0.849 515 R CB 1.417 31.724 30.300 0.012 0.000 1.128 515 R HN 0.016 nan 8.270 nan 0.000 0.448 516 Q N 0.752 120.576 119.800 0.041 0.000 2.123 516 Q HA -0.023 4.317 4.340 0.000 0.000 0.196 516 Q C 0.234 176.282 176.000 0.080 0.000 0.958 516 Q CA 1.032 56.871 55.803 0.059 0.000 0.841 516 Q CB 0.525 29.268 28.738 0.010 0.000 0.915 516 Q HN 0.657 nan 8.270 nan 0.000 0.455 517 S N -1.798 113.842 115.700 -0.099 0.000 2.599 517 S HA 0.269 4.739 4.470 0.000 0.000 0.287 517 S C 0.588 174.707 174.600 -0.802 0.000 1.105 517 S CA -0.833 57.142 58.200 -0.374 0.000 0.899 517 S CB 0.992 64.000 63.200 -0.320 0.000 1.100 517 S HN 0.300 nan 8.310 nan 0.000 0.482 518 I N 1.481 121.095 120.570 -1.594 0.000 2.381 518 I HA -0.239 3.932 4.170 0.000 0.000 0.255 518 I C 2.249 177.572 176.117 -1.323 0.000 1.140 518 I CA 1.823 61.989 61.300 -1.891 0.000 1.404 518 I CB -0.150 36.372 38.000 -2.464 0.000 1.075 518 I HN 0.919 nan 8.210 nan 0.000 0.433 519 K N 0.129 120.005 120.400 -0.872 0.000 2.555 519 K HA -0.101 4.219 4.320 0.000 0.000 0.193 519 K C 1.151 177.653 176.600 -0.162 0.000 1.032 519 K CA 1.005 57.074 56.287 -0.364 0.000 1.004 519 K CB -0.085 32.278 32.500 -0.228 0.000 0.804 519 K HN 0.443 nan 8.250 nan 0.000 0.496 520 E N 1.221 121.277 120.200 -0.240 0.000 2.460 520 E HA -0.009 4.341 4.350 0.000 0.000 0.200 520 E C -0.102 176.458 176.600 -0.067 0.000 1.011 520 E CA 0.191 56.523 56.400 -0.113 0.000 0.912 520 E CB 0.670 30.306 29.700 -0.107 0.000 0.953 520 E HN 0.448 nan 8.360 nan 0.000 0.494 521 T N -0.152 114.338 114.554 -0.108 0.000 2.918 521 T HA 0.084 4.435 4.350 0.000 0.000 0.302 521 T C -1.589 173.191 174.700 0.134 0.000 1.045 521 T CA -1.574 60.524 62.100 -0.003 0.000 1.114 521 T CB 1.253 70.098 68.868 -0.037 0.000 0.965 521 T HN -0.185 nan 8.240 nan 0.000 0.540 522 P HA 0.069 nan 4.420 nan 0.000 0.221 522 P C 0.207 177.595 177.300 0.148 0.000 1.150 522 P CA 0.381 63.551 63.100 0.117 0.000 0.800 522 P CB -0.320 31.433 31.700 0.089 0.000 0.787 523 C N -1.059 118.398 119.300 0.262 0.000 2.928 523 C HA 0.681 5.141 4.460 0.000 0.000 0.396 523 C C -0.764 174.563 174.990 0.562 0.000 1.052 523 C CA -1.136 58.060 59.018 0.297 0.000 1.251 523 C CB -0.078 27.871 27.740 0.349 0.000 1.684 523 C HN 0.467 nan 8.230 nan 0.000 0.501 524 W N 2.336 123.788 121.300 0.255 0.000 3.039 524 W HA 0.886 5.546 4.660 0.000 0.000 0.354 524 W C -1.485 175.245 176.519 0.351 0.000 1.206 524 W CA -1.691 55.801 57.345 0.245 0.000 1.134 524 W CB 0.715 30.176 29.460 0.000 0.000 1.493 524 W HN 0.898 nan 8.180 nan 0.000 0.591 525 I N -0.871 119.962 120.570 0.438 0.000 2.769 525 I HA 0.613 4.783 4.170 0.000 0.000 0.298 525 I C -1.154 175.216 176.117 0.422 0.000 1.128 525 I CA -0.959 60.534 61.300 0.322 0.000 1.031 525 I CB 2.726 40.920 38.000 0.324 0.000 1.235 525 I HN 0.528 nan 8.210 nan 0.000 0.423 526 E N 4.932 125.366 120.200 0.390 0.000 2.171 526 E HA 0.652 5.002 4.350 0.000 0.000 0.271 526 E C -1.564 175.239 176.600 0.339 0.000 0.916 526 E CA -0.807 55.840 56.400 0.412 0.000 0.774 526 E CB 2.025 32.019 29.700 0.490 0.000 1.128 526 E HN 0.654 nan 8.360 nan 0.000 0.403 527 I N 4.043 124.747 120.570 0.223 0.000 2.389 527 I HA 0.244 4.414 4.170 0.000 0.000 0.288 527 I C -0.983 175.186 176.117 0.087 0.000 0.999 527 I CA -0.822 60.576 61.300 0.163 0.000 1.129 527 I CB 1.257 39.294 38.000 0.063 0.000 1.288 527 I HN 0.520 nan 8.210 nan 0.000 0.444 528 H N 6.181 125.262 119.070 0.018 0.000 2.597 528 H HA 0.381 4.938 4.556 0.000 0.000 0.303 528 H C -0.730 174.631 175.328 0.055 0.000 1.057 528 H CA -0.686 55.389 56.048 0.046 0.000 1.261 528 H CB 0.930 30.753 29.762 0.101 0.000 1.397 528 H HN 0.238 nan 8.280 nan 0.000 0.461 529 L N 4.118 125.369 121.223 0.047 0.000 2.315 529 L HA 0.093 4.433 4.340 0.000 0.000 0.283 529 L C 1.512 178.532 176.870 0.249 0.000 1.089 529 L CA 0.449 55.331 54.840 0.069 0.000 0.833 529 L CB -0.130 41.855 42.059 -0.124 0.000 1.170 529 L HN 0.851 nan 8.230 nan 0.000 0.442 530 H N 1.864 120.995 119.070 0.101 0.000 2.357 530 H HA -0.141 4.415 4.556 0.000 0.000 0.301 530 H C 1.757 177.156 175.328 0.117 0.000 1.082 530 H CA 1.028 57.141 56.048 0.109 0.000 1.342 530 H CB 0.595 30.427 29.762 0.118 0.000 1.389 530 H HN 0.432 nan 8.280 nan 0.000 0.511 531 R N 1.672 122.346 120.500 0.289 0.000 2.083 531 R HA -0.080 4.260 4.340 0.000 0.000 0.237 531 R C 2.342 178.742 176.300 0.166 0.000 1.137 531 R CA 1.537 57.758 56.100 0.202 0.000 0.951 531 R CB -0.799 29.627 30.300 0.210 0.000 0.851 531 R HN 0.289 nan 8.270 nan 0.000 0.434 532 A N 0.131 123.080 122.820 0.215 0.000 1.969 532 A HA -0.038 4.282 4.320 0.000 0.000 0.218 532 A C 2.269 179.944 177.584 0.153 0.000 1.169 532 A CA 1.204 53.377 52.037 0.228 0.000 0.635 532 A CB -0.482 18.715 19.000 0.328 0.000 0.810 532 A HN 0.356 nan 8.150 nan 0.000 0.445 533 L N -0.972 120.329 121.223 0.130 0.000 2.141 533 L HA -0.215 4.125 4.340 0.000 0.000 0.209 533 L C 2.856 179.759 176.870 0.055 0.000 1.094 533 L CA 1.198 56.091 54.840 0.089 0.000 0.763 533 L CB -0.479 41.620 42.059 0.067 0.000 0.908 533 L HN 0.518 nan 8.230 nan 0.000 0.437 534 Q N -0.085 119.745 119.800 0.049 0.000 2.020 534 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 534 Q C 2.371 178.365 176.000 -0.009 0.000 0.982 534 Q CA 1.345 57.151 55.803 0.005 0.000 0.838 534 Q CB -0.154 28.590 28.738 0.011 0.000 0.899 534 Q HN 0.498 nan 8.270 nan 0.000 0.423 535 L N 0.788 122.008 121.223 -0.006 0.000 2.043 535 L HA -0.232 4.108 4.340 0.000 0.000 0.212 535 L C 2.504 179.420 176.870 0.076 0.000 1.075 535 L CA 0.748 55.568 54.840 -0.032 0.000 0.752 535 L CB -0.807 41.184 42.059 -0.114 0.000 0.891 535 L HN 0.375 nan 8.230 nan 0.000 0.432 536 L N 0.686 121.964 121.223 0.093 0.000 1.989 536 L HA -0.243 4.097 4.340 0.000 0.000 0.211 536 L C 1.485 178.405 176.870 0.083 0.000 1.071 536 L CA 2.254 57.157 54.840 0.105 0.000 0.749 536 L CB -0.909 41.208 42.059 0.097 0.000 0.890 536 L HN 0.278 nan 8.230 nan 0.000 0.431 537 D N -0.604 119.817 120.400 0.034 0.000 2.392 537 D HA -0.115 4.525 4.640 0.000 0.000 0.228 537 D C 1.638 177.860 176.300 -0.130 0.000 1.003 537 D CA 0.369 54.354 54.000 -0.026 0.000 0.917 537 D CB 0.390 41.133 40.800 -0.095 0.000 0.890 537 D HN 0.361 nan 8.370 nan 0.000 0.532 538 E N -1.271 118.920 120.200 -0.016 0.000 2.306 538 E HA 0.086 4.437 4.350 0.000 0.000 0.201 538 E C 1.828 178.496 176.600 0.114 0.000 0.874 538 E CA 0.058 56.461 56.400 0.005 0.000 0.972 538 E CB 0.221 29.920 29.700 -0.002 0.000 0.957 538 E HN -0.022 nan 8.360 nan 0.000 0.492 539 V N 1.372 121.375 119.914 0.147 0.000 2.867 539 V HA -0.174 3.947 4.120 0.000 0.000 0.260 539 V C 1.917 178.085 176.094 0.123 0.000 1.099 539 V CA 1.284 63.673 62.300 0.149 0.000 1.122 539 V CB -0.420 31.491 31.823 0.147 0.000 0.708 539 V HN 0.222 nan 8.190 nan 0.000 0.490 540 L N -1.699 119.617 121.223 0.155 0.000 2.221 540 L HA 0.069 4.409 4.340 0.000 0.000 0.202 540 L C 2.530 179.508 176.870 0.180 0.000 1.074 540 L CA 0.747 55.681 54.840 0.156 0.000 0.795 540 L CB -0.569 41.593 42.059 0.172 0.000 0.960 540 L HN 0.278 nan 8.230 nan 0.000 0.458 541 H N -1.024 118.069 119.070 0.038 0.000 2.326 541 H HA -0.143 4.413 4.556 0.000 0.000 0.301 541 H C 2.350 177.698 175.328 0.032 0.000 1.081 541 H CA 1.924 57.991 56.048 0.032 0.000 1.334 541 H CB -0.351 29.430 29.762 0.031 0.000 1.385 541 H HN 0.061 nan 8.280 nan 0.000 0.504 542 T N 0.233 114.893 114.554 0.177 0.000 2.951 542 T HA -0.040 4.310 4.350 0.000 0.000 0.268 542 T C 1.226 175.971 174.700 0.075 0.000 1.073 542 T CA 0.207 62.372 62.100 0.109 0.000 1.134 542 T CB -0.310 68.620 68.868 0.102 0.000 0.884 542 T HN 0.208 nan 8.240 nan 0.000 0.479 543 M N 0.000 119.645 119.600 0.075 0.000 2.572 543 M HA 0.000 4.480 4.480 0.000 0.000 0.227 543 M CA 0.000 55.329 55.300 0.048 0.000 0.988 543 M CB 0.000 32.627 32.600 0.046 0.000 1.302 543 M HN 0.000 nan 8.290 nan 0.000 0.411