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 2q6j_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVXXXXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.634 174.600 0.057 0.000 1.055 305 S CA 0.000 58.214 58.200 0.022 0.000 1.107 305 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 306 L N 1.673 122.917 121.223 0.035 0.000 2.551 306 L HA 0.572 4.901 4.340 -0.018 0.000 0.228 306 L C 1.964 178.853 176.870 0.033 0.000 1.153 306 L CA 1.359 56.215 54.840 0.027 0.000 0.851 306 L CB -0.473 41.594 42.059 0.013 0.000 0.959 306 L HN 0.362 nan 8.230 nan 0.000 0.451 307 A N 0.586 123.441 122.820 0.058 0.000 2.066 307 A HA 0.033 4.342 4.320 -0.018 0.000 0.218 307 A C 2.022 179.619 177.584 0.021 0.000 1.157 307 A CA 1.032 53.094 52.037 0.042 0.000 0.670 307 A CB -0.431 18.608 19.000 0.065 0.000 0.804 307 A HN 0.412 nan 8.150 nan 0.000 0.453 308 L N 0.359 121.604 121.223 0.036 0.000 2.395 308 L HA -0.022 4.307 4.340 -0.018 0.000 0.218 308 L C 2.285 179.158 176.870 0.004 0.000 1.130 308 L CA 1.862 56.711 54.840 0.014 0.000 0.826 308 L CB -0.259 41.821 42.059 0.035 0.000 0.941 308 L HN 0.494 nan 8.230 nan 0.000 0.451 309 S N -2.292 113.412 115.700 0.006 0.000 2.540 309 S HA 0.190 4.649 4.470 -0.018 0.000 0.218 309 S C 0.688 175.283 174.600 -0.009 0.000 0.977 309 S CA -0.453 57.747 58.200 -0.000 0.000 0.918 309 S CB -0.137 63.066 63.200 0.004 0.000 0.806 309 S HN 0.027 nan 8.310 nan 0.000 0.496 310 L N 4.396 125.611 121.223 -0.013 0.000 2.559 310 L HA 0.105 4.434 4.340 -0.018 0.000 0.274 310 L C 1.387 178.234 176.870 -0.039 0.000 1.205 310 L CA 0.635 55.460 54.840 -0.025 0.000 0.907 310 L CB -0.119 41.923 42.059 -0.028 0.000 1.153 310 L HN 0.508 nan 8.230 nan 0.000 0.490 311 T N 0.483 115.008 114.554 -0.048 0.000 2.726 311 T HA 0.271 4.610 4.350 -0.018 0.000 0.294 311 T C 1.452 176.078 174.700 -0.124 0.000 1.013 311 T CA -0.035 62.022 62.100 -0.072 0.000 0.996 311 T CB 1.015 69.844 68.868 -0.064 0.000 1.016 311 T HN 0.619 nan 8.240 nan 0.000 0.529 312 A N 0.669 123.366 122.820 -0.204 0.000 1.917 312 A HA -0.129 4.180 4.320 -0.018 0.000 0.219 312 A C 2.144 179.528 177.584 -0.333 0.000 1.182 312 A CA 1.989 53.815 52.037 -0.352 0.000 0.633 312 A CB -1.049 17.498 19.000 -0.755 0.000 0.819 312 A HN 0.927 nan 8.150 nan 0.000 0.448 313 D N -1.220 119.004 120.400 -0.293 0.000 2.249 313 D HA -0.037 4.592 4.640 -0.018 0.000 0.205 313 D C 2.161 178.413 176.300 -0.081 0.000 0.962 313 D CA 0.864 54.767 54.000 -0.162 0.000 0.860 313 D CB -0.180 40.567 40.800 -0.088 0.000 0.955 313 D HN 0.604 nan 8.370 nan 0.000 0.505 314 Q N -0.357 119.399 119.800 -0.073 0.000 2.167 314 Q HA -0.020 4.309 4.340 -0.018 0.000 0.202 314 Q C 2.140 178.115 176.000 -0.042 0.000 0.970 314 Q CA 0.812 56.589 55.803 -0.043 0.000 0.855 314 Q CB 0.115 28.832 28.738 -0.035 0.000 0.911 314 Q HN 0.220 nan 8.270 nan 0.000 0.438 315 M N -0.387 119.177 119.600 -0.061 0.000 2.200 315 M HA -0.120 4.349 4.480 -0.018 0.000 0.265 315 M C 2.042 178.315 176.300 -0.044 0.000 1.066 315 M CA 1.028 56.295 55.300 -0.054 0.000 1.127 315 M CB -0.002 32.559 32.600 -0.065 0.000 1.379 315 M HN 0.142 nan 8.290 nan 0.000 0.420 316 V N -0.737 119.147 119.914 -0.050 0.000 2.307 316 V HA -0.205 3.904 4.120 -0.018 0.000 0.245 316 V C 2.344 178.434 176.094 -0.007 0.000 1.045 316 V CA 1.776 64.060 62.300 -0.026 0.000 1.024 316 V CB -0.853 30.961 31.823 -0.015 0.000 0.651 316 V HN 0.406 nan 8.190 nan 0.000 0.449 317 S N 0.249 115.945 115.700 -0.006 0.000 2.382 317 S HA -0.151 4.308 4.470 -0.018 0.000 0.228 317 S C 2.206 176.812 174.600 0.010 0.000 1.027 317 S CA 1.377 59.582 58.200 0.008 0.000 0.991 317 S CB -0.474 62.729 63.200 0.006 0.000 0.823 317 S HN 0.643 nan 8.310 nan 0.000 0.469 318 A N 1.059 123.878 122.820 -0.002 0.000 1.972 318 A HA -0.004 4.305 4.320 -0.018 0.000 0.219 318 A C 2.036 179.626 177.584 0.009 0.000 1.169 318 A CA 1.134 53.170 52.037 -0.002 0.000 0.635 318 A CB -0.509 18.480 19.000 -0.018 0.000 0.810 318 A HN 0.476 nan 8.150 nan 0.000 0.446 319 L N -1.121 120.110 121.223 0.013 0.000 2.102 319 L HA 0.004 4.333 4.340 -0.018 0.000 0.202 319 L C 2.402 179.316 176.870 0.074 0.000 1.076 319 L CA 0.514 55.383 54.840 0.049 0.000 0.761 319 L CB -0.588 41.488 42.059 0.028 0.000 0.921 319 L HN 0.283 nan 8.230 nan 0.000 0.444 320 L N -0.057 121.192 121.223 0.043 0.000 2.081 320 L HA -0.260 4.069 4.340 -0.018 0.000 0.212 320 L C 2.201 179.111 176.870 0.068 0.000 1.080 320 L CA 1.077 55.948 54.840 0.052 0.000 0.754 320 L CB -0.678 41.409 42.059 0.046 0.000 0.893 320 L HN 0.303 nan 8.230 nan 0.000 0.433 321 D N 0.143 120.581 120.400 0.062 0.000 2.117 321 D HA -0.138 4.491 4.640 -0.018 0.000 0.197 321 D C 2.140 178.496 176.300 0.094 0.000 0.987 321 D CA 1.598 55.638 54.000 0.066 0.000 0.829 321 D CB 0.091 40.919 40.800 0.048 0.000 0.961 321 D HN 0.347 nan 8.370 nan 0.000 0.460 322 A N 0.606 123.502 122.820 0.126 0.000 2.169 322 A HA -0.044 4.266 4.320 -0.018 0.000 0.212 322 A C 0.798 178.572 177.584 0.317 0.000 1.153 322 A CA 0.110 52.269 52.037 0.202 0.000 0.756 322 A CB 0.001 19.096 19.000 0.157 0.000 0.813 322 A HN -0.062 nan 8.150 nan 0.000 0.471 323 E N 1.747 122.067 120.200 0.199 0.000 2.752 323 E HA 0.045 4.384 4.350 -0.018 0.000 0.241 323 E C -2.172 174.451 176.600 0.038 0.000 1.016 323 E CA -0.828 55.613 56.400 0.067 0.000 0.952 323 E CB -0.144 29.584 29.700 0.047 0.000 0.921 323 E HN 0.287 nan 8.360 nan 0.000 0.515 324 P HA -0.002 nan 4.420 nan 0.000 0.266 324 P C -2.104 175.119 177.300 -0.129 0.000 1.193 324 P CA -0.525 62.511 63.100 -0.108 0.000 0.770 324 P CB -0.002 31.604 31.700 -0.156 0.000 0.836 325 P HA 0.303 nan 4.420 nan 0.000 0.293 325 P C -0.572 176.654 177.300 -0.123 0.000 1.304 325 P CA -0.254 62.776 63.100 -0.116 0.000 0.767 325 P CB 0.837 32.476 31.700 -0.102 0.000 1.247 326 I N 0.217 120.751 120.570 -0.060 0.000 2.321 326 I HA 0.250 4.409 4.170 -0.018 0.000 0.291 326 I C 0.509 176.583 176.117 -0.073 0.000 0.998 326 I CA -0.727 60.529 61.300 -0.074 0.000 1.227 326 I CB 0.619 38.572 38.000 -0.079 0.000 1.368 326 I HN 0.053 nan 8.210 nan 0.000 0.466 327 L N 5.845 127.027 121.223 -0.068 0.000 2.399 327 L HA 0.425 4.754 4.340 -0.018 0.000 0.265 327 L C -0.630 176.196 176.870 -0.072 0.000 1.089 327 L CA -0.759 54.090 54.840 0.016 0.000 0.802 327 L CB 0.642 42.740 42.059 0.064 0.000 1.180 327 L HN 0.390 nan 8.230 nan 0.000 0.454 328 Y N -0.203 120.127 120.300 0.051 0.000 2.432 328 Y HA 0.302 4.841 4.550 -0.018 0.000 0.322 328 Y C 0.668 176.611 175.900 0.071 0.000 1.246 328 Y CA -0.353 57.784 58.100 0.062 0.000 1.268 328 Y CB 1.807 40.306 38.460 0.065 0.000 1.276 328 Y HN 0.564 nan 8.280 nan 0.000 0.499 329 S N 0.522 116.354 115.700 0.220 0.000 2.537 329 S HA 0.220 4.679 4.470 -0.018 0.000 0.301 329 S C -0.448 174.276 174.600 0.207 0.000 1.092 329 S CA -1.111 57.186 58.200 0.161 0.000 1.048 329 S CB 1.438 64.689 63.200 0.084 0.000 1.053 329 S HN 0.727 nan 8.310 nan 0.000 0.501 330 E N 2.099 122.389 120.200 0.150 0.000 2.188 330 E HA -0.121 4.218 4.350 -0.018 0.000 0.243 330 E C -1.494 175.244 176.600 0.230 0.000 1.269 330 E CA 0.292 56.779 56.400 0.144 0.000 0.979 330 E CB -0.216 29.538 29.700 0.089 0.000 1.076 330 E HN 0.655 nan 8.360 nan 0.000 0.452 331 Y N 3.964 124.319 120.300 0.092 0.000 2.322 331 Y HA 0.254 4.793 4.550 -0.018 0.000 0.324 331 Y C -1.495 174.478 175.900 0.122 0.000 1.027 331 Y CA -1.925 56.252 58.100 0.128 0.000 1.179 331 Y CB 1.299 39.846 38.460 0.146 0.000 1.136 331 Y HN 0.332 nan 8.280 nan 0.000 0.449 332 D N 8.695 128.933 120.400 -0.271 0.000 2.454 332 D HA 0.364 4.993 4.640 -0.018 0.000 0.225 332 D C -2.226 173.680 176.300 -0.658 0.000 1.081 332 D CA -2.594 51.172 54.000 -0.390 0.000 0.864 332 D CB 1.688 42.422 40.800 -0.110 0.000 1.040 332 D HN 0.335 nan 8.370 nan 0.000 0.517 333 P HA 0.010 nan 4.420 nan 0.000 0.258 333 P C 0.778 177.907 177.300 -0.285 0.000 1.319 333 P CA 0.233 62.976 63.100 -0.594 0.000 0.785 333 P CB 0.410 31.879 31.700 -0.386 0.000 1.252 334 T N -0.646 113.767 114.554 -0.236 0.000 2.901 334 T HA 0.039 4.378 4.350 -0.018 0.000 0.252 334 T C 0.968 175.588 174.700 -0.134 0.000 1.035 334 T CA 0.529 62.542 62.100 -0.146 0.000 1.142 334 T CB -0.114 68.692 68.868 -0.103 0.000 0.869 334 T HN -0.011 nan 8.240 nan 0.000 0.442 335 R N 2.901 123.332 120.500 -0.116 0.000 2.242 335 R HA 0.247 4.576 4.340 -0.018 0.000 0.334 335 R C -2.312 173.866 176.300 -0.204 0.000 1.071 335 R CA -2.238 53.824 56.100 -0.063 0.000 0.922 335 R CB 0.344 30.684 30.300 0.067 0.000 1.023 335 R HN 0.238 nan 8.270 nan 0.000 0.458 336 P HA -0.029 nan 4.420 nan 0.000 0.273 336 P C -0.647 176.586 177.300 -0.112 0.000 1.258 336 P CA 0.216 63.150 63.100 -0.277 0.000 0.802 336 P CB 0.462 32.094 31.700 -0.113 0.000 1.040 337 F N -0.600 119.359 119.950 0.015 0.000 2.450 337 F HA 0.324 4.840 4.527 -0.018 0.000 0.332 337 F C 1.155 176.942 175.800 -0.021 0.000 1.093 337 F CA -0.500 57.499 58.000 -0.001 0.000 1.003 337 F CB 1.883 40.875 39.000 -0.013 0.000 1.151 337 F HN 0.302 nan 8.300 nan 0.000 0.474 338 S N 0.513 116.341 115.700 0.213 0.000 2.810 338 S HA 0.292 4.751 4.470 -0.018 0.000 0.315 338 S C 0.583 175.188 174.600 0.009 0.000 1.138 338 S CA -0.852 57.396 58.200 0.079 0.000 0.889 338 S CB 1.821 65.060 63.200 0.064 0.000 1.236 338 S HN 0.751 nan 8.310 nan 0.000 0.548 339 E N 0.343 120.534 120.200 -0.015 0.000 2.106 339 E HA -0.091 4.248 4.350 -0.018 0.000 0.192 339 E C 1.996 178.560 176.600 -0.060 0.000 0.984 339 E CA 1.206 57.578 56.400 -0.047 0.000 0.806 339 E CB -0.469 29.209 29.700 -0.037 0.000 0.750 339 E HN 0.704 nan 8.360 nan 0.000 0.458 340 A N 0.668 123.466 122.820 -0.037 0.000 1.872 340 A HA -0.166 4.143 4.320 -0.018 0.000 0.214 340 A C 2.339 179.883 177.584 -0.066 0.000 1.187 340 A CA 1.921 53.934 52.037 -0.039 0.000 0.614 340 A CB -0.745 18.246 19.000 -0.015 0.000 0.826 340 A HN 0.420 nan 8.150 nan 0.000 0.442 341 S N -1.116 114.548 115.700 -0.060 0.000 2.406 341 S HA -0.131 4.328 4.470 -0.018 0.000 0.228 341 S C 1.935 176.331 174.600 -0.339 0.000 1.020 341 S CA 1.640 59.776 58.200 -0.108 0.000 0.965 341 S CB -0.415 62.815 63.200 0.051 0.000 0.798 341 S HN 0.393 nan 8.310 nan 0.000 0.488 342 M N 1.107 120.483 119.600 -0.375 0.000 2.175 342 M HA 0.216 4.685 4.480 -0.018 0.000 0.264 342 M C 1.855 177.953 176.300 -0.336 0.000 1.063 342 M CA 1.498 56.503 55.300 -0.492 0.000 1.119 342 M CB -0.575 31.826 32.600 -0.332 0.000 1.377 342 M HN 0.198 nan 8.290 nan 0.000 0.415 343 M N -0.653 118.820 119.600 -0.211 0.000 2.419 343 M HA 0.137 4.606 4.480 -0.018 0.000 0.264 343 M C 2.096 178.318 176.300 -0.130 0.000 1.082 343 M CA 1.115 56.327 55.300 -0.146 0.000 1.119 343 M CB -1.878 30.667 32.600 -0.091 0.000 1.398 343 M HN 0.448 nan 8.290 nan 0.000 0.453 344 G N 0.545 109.260 108.800 -0.142 0.000 2.433 344 G HA2 -0.155 3.794 3.960 -0.018 0.000 0.216 344 G HA3 -0.155 3.794 3.960 -0.018 0.000 0.216 344 G C 1.416 176.254 174.900 -0.103 0.000 1.186 344 G CA 0.520 45.561 45.100 -0.099 0.000 0.779 344 G HN 0.300 nan 8.290 nan 0.000 0.543 345 L N 0.519 121.638 121.223 -0.173 0.000 2.072 345 L HA 0.158 4.487 4.340 -0.018 0.000 0.205 345 L C 2.905 179.692 176.870 -0.139 0.000 1.079 345 L CA 0.895 55.644 54.840 -0.152 0.000 0.752 345 L CB -0.938 40.976 42.059 -0.241 0.000 0.906 345 L HN 0.188 nan 8.230 nan 0.000 0.436 346 L N -0.981 120.125 121.223 -0.194 0.000 2.056 346 L HA -0.172 4.157 4.340 -0.018 0.000 0.207 346 L C 2.554 179.405 176.870 -0.031 0.000 1.078 346 L CA 1.766 56.524 54.840 -0.136 0.000 0.749 346 L CB -1.286 40.660 42.059 -0.188 0.000 0.901 346 L HN 0.433 nan 8.230 nan 0.000 0.433 347 T N -2.537 111.998 114.554 -0.032 0.000 2.995 347 T HA -0.149 4.190 4.350 -0.018 0.000 0.269 347 T C 1.758 176.459 174.700 0.003 0.000 1.091 347 T CA 1.243 63.345 62.100 0.002 0.000 1.128 347 T CB -0.306 68.559 68.868 -0.006 0.000 0.891 347 T HN 0.227 nan 8.240 nan 0.000 0.492 348 N N 1.027 119.723 118.700 -0.007 0.000 2.135 348 N HA -0.033 4.696 4.740 -0.018 0.000 0.186 348 N C 1.869 177.397 175.510 0.031 0.000 1.027 348 N CA 1.237 54.293 53.050 0.010 0.000 0.849 348 N CB -0.624 37.869 38.487 0.010 0.000 1.002 348 N HN 0.394 nan 8.380 nan 0.000 0.425 349 L N 1.555 122.795 121.223 0.030 0.000 1.956 349 L HA -0.060 4.269 4.340 -0.018 0.000 0.216 349 L C 2.226 179.142 176.870 0.076 0.000 1.073 349 L CA 2.515 57.388 54.840 0.056 0.000 0.762 349 L CB -1.446 40.642 42.059 0.049 0.000 0.889 349 L HN 0.206 nan 8.230 nan 0.000 0.433 350 A N -1.355 121.516 122.820 0.085 0.000 2.070 350 A HA -0.232 4.077 4.320 -0.018 0.000 0.220 350 A C 2.113 179.745 177.584 0.080 0.000 1.159 350 A CA 1.738 53.844 52.037 0.116 0.000 0.656 350 A CB -0.896 18.203 19.000 0.165 0.000 0.800 350 A HN 0.688 nan 8.150 nan 0.000 0.453 351 D N -0.537 119.890 120.400 0.045 0.000 2.097 351 D HA -0.120 4.509 4.640 -0.018 0.000 0.197 351 D C 2.252 178.570 176.300 0.030 0.000 0.984 351 D CA 1.081 55.088 54.000 0.011 0.000 0.826 351 D CB -0.021 40.780 40.800 0.001 0.000 0.973 351 D HN 0.444 nan 8.370 nan 0.000 0.460 352 R N 0.610 121.146 120.500 0.059 0.000 2.066 352 R HA -0.078 4.251 4.340 -0.018 0.000 0.232 352 R C 2.335 178.725 176.300 0.149 0.000 1.131 352 R CA 0.916 57.069 56.100 0.088 0.000 0.955 352 R CB -0.134 30.234 30.300 0.114 0.000 0.851 352 R HN 0.257 nan 8.270 nan 0.000 0.432 353 E N 0.770 121.063 120.200 0.155 0.000 2.118 353 E HA -0.201 4.138 4.350 -0.018 0.000 0.195 353 E C 2.018 178.712 176.600 0.158 0.000 0.992 353 E CA 0.925 57.429 56.400 0.173 0.000 0.804 353 E CB -0.112 29.660 29.700 0.118 0.000 0.741 353 E HN 0.279 nan 8.360 nan 0.000 0.458 354 L N 0.283 121.571 121.223 0.110 0.000 2.079 354 L HA -0.220 4.109 4.340 -0.018 0.000 0.210 354 L C 2.349 179.260 176.870 0.068 0.000 1.081 354 L CA 0.813 55.700 54.840 0.078 0.000 0.752 354 L CB -0.198 41.855 42.059 -0.009 0.000 0.896 354 L HN 0.087 nan 8.230 nan 0.000 0.433 355 V N -1.270 118.667 119.914 0.038 0.000 2.379 355 V HA -0.264 3.845 4.120 -0.018 0.000 0.245 355 V C 2.425 178.506 176.094 -0.022 0.000 1.044 355 V CA 1.415 63.702 62.300 -0.022 0.000 1.036 355 V CB -0.703 31.068 31.823 -0.087 0.000 0.664 355 V HN 0.461 nan 8.190 nan 0.000 0.453 356 H N -0.920 118.190 119.070 0.066 0.000 2.353 356 H HA -0.154 4.391 4.556 -0.018 0.000 0.300 356 H C 2.273 177.681 175.328 0.134 0.000 1.090 356 H CA 2.127 58.226 56.048 0.085 0.000 1.327 356 H CB -0.136 29.664 29.762 0.063 0.000 1.383 356 H HN 0.358 nan 8.280 nan 0.000 0.508 357 M N 0.541 120.288 119.600 0.246 0.000 2.065 357 M HA -0.170 4.299 4.480 -0.018 0.000 0.259 357 M C 2.268 178.735 176.300 0.279 0.000 1.069 357 M CA 1.556 57.021 55.300 0.275 0.000 1.110 357 M CB -0.184 32.539 32.600 0.206 0.000 1.328 357 M HN 0.104 nan 8.290 nan 0.000 0.405 358 I N 0.698 121.363 120.570 0.158 0.000 2.194 358 I HA -0.390 3.769 4.170 -0.018 0.000 0.246 358 I C 2.039 178.199 176.117 0.071 0.000 1.093 358 I CA 1.334 62.691 61.300 0.096 0.000 1.355 358 I CB -0.682 37.356 38.000 0.065 0.000 1.046 358 I HN 0.452 nan 8.210 nan 0.000 0.413 359 N N -0.349 118.412 118.700 0.102 0.000 2.207 359 N HA -0.194 4.535 4.740 -0.018 0.000 0.182 359 N C 1.532 177.100 175.510 0.096 0.000 1.020 359 N CA 1.127 54.228 53.050 0.084 0.000 0.858 359 N CB -0.409 38.126 38.487 0.079 0.000 0.991 359 N HN 0.451 nan 8.380 nan 0.000 0.427 360 W N 2.742 124.032 121.300 -0.015 0.000 2.290 360 W HA -0.287 4.361 4.660 -0.020 0.000 0.328 360 W C 2.406 178.838 176.519 -0.145 0.000 1.272 360 W CA 2.817 60.130 57.345 -0.053 0.000 1.262 360 W CB -0.753 28.681 29.460 -0.043 0.000 1.151 360 W HN 0.096 nan 8.180 nan 0.000 0.473 361 A N 0.703 123.240 122.820 -0.472 0.000 1.915 361 A HA -0.332 3.977 4.320 -0.018 0.000 0.220 361 A C 1.988 179.013 177.584 -0.931 0.000 1.198 361 A CA 2.690 54.067 52.037 -1.101 0.000 0.647 361 A CB -0.991 17.403 19.000 -1.010 0.000 0.825 361 A HN 0.517 nan 8.150 nan 0.000 0.456 362 K N -1.036 119.140 120.400 -0.373 0.000 2.283 362 K HA -0.039 4.270 4.320 -0.018 0.000 0.202 362 K C 1.753 178.313 176.600 -0.067 0.000 1.048 362 K CA 1.033 57.307 56.287 -0.022 0.000 0.948 362 K CB -0.072 32.471 32.500 0.072 0.000 0.742 362 K HN 0.412 nan 8.250 nan 0.000 0.458 363 R N 0.806 121.189 120.500 -0.195 0.000 2.317 363 R HA 0.104 4.433 4.340 -0.018 0.000 0.208 363 R C -0.103 176.041 176.300 -0.261 0.000 0.914 363 R CA -0.122 55.883 56.100 -0.159 0.000 1.060 363 R CB 0.474 30.717 30.300 -0.095 0.000 1.015 363 R HN -0.105 nan 8.270 nan 0.000 0.498 364 V N 3.992 123.636 119.914 -0.451 0.000 2.446 364 V HA 0.082 4.191 4.120 -0.018 0.000 0.276 364 V C -2.070 173.942 176.094 -0.136 0.000 1.030 364 V CA -1.549 60.496 62.300 -0.425 0.000 1.033 364 V CB 0.774 32.166 31.823 -0.720 0.000 0.993 364 V HN -0.011 nan 8.190 nan 0.000 0.477 365 P HA 0.135 nan 4.420 nan 0.000 0.261 365 P C 0.969 178.289 177.300 0.032 0.000 1.183 365 P CA 1.443 64.532 63.100 -0.019 0.000 0.761 365 P CB 0.407 32.087 31.700 -0.034 0.000 0.785 366 G N 2.727 111.585 108.800 0.095 0.000 2.179 366 G HA2 -0.363 3.586 3.960 -0.018 0.000 0.260 366 G HA3 -0.363 3.586 3.960 -0.018 0.000 0.260 366 G C 0.693 175.740 174.900 0.244 0.000 0.977 366 G CA 0.179 45.404 45.100 0.207 0.000 0.641 366 G HN 0.518 nan 8.290 nan 0.000 0.533 367 F N 1.690 121.645 119.950 0.009 0.000 2.206 367 F HA 0.133 4.649 4.527 -0.019 0.000 0.298 367 F C 2.424 178.224 175.800 0.001 0.000 1.090 367 F CA 2.229 60.220 58.000 -0.015 0.000 1.323 367 F CB 0.021 38.956 39.000 -0.109 0.000 1.028 367 F HN 0.442 nan 8.300 nan 0.000 0.492 368 V N -2.671 117.257 119.914 0.023 0.000 3.573 368 V HA -0.014 4.095 4.120 -0.018 0.000 0.270 368 V C 1.204 177.229 176.094 -0.114 0.000 1.221 368 V CA 1.290 63.547 62.300 -0.072 0.000 1.163 368 V CB -0.815 31.027 31.823 0.032 0.000 0.847 368 V HN 0.212 nan 8.190 nan 0.000 0.468 369 D N 1.049 121.385 120.400 -0.106 0.000 2.323 369 D HA 0.154 4.783 4.640 -0.018 0.000 0.209 369 D C 0.915 177.094 176.300 -0.203 0.000 0.973 369 D CA 0.440 54.336 54.000 -0.174 0.000 0.874 369 D CB 0.253 40.872 40.800 -0.303 0.000 0.930 369 D HN 0.453 nan 8.370 nan 0.000 0.521 370 L N 1.653 122.751 121.223 -0.210 0.000 2.380 370 L HA 0.118 4.447 4.340 -0.018 0.000 0.273 370 L C 0.813 177.572 176.870 -0.184 0.000 1.138 370 L CA -0.257 54.464 54.840 -0.199 0.000 0.832 370 L CB 0.642 42.541 42.059 -0.267 0.000 1.124 370 L HN -0.217 nan 8.230 nan 0.000 0.454 371 T N 3.165 117.651 114.554 -0.112 0.000 2.908 371 T HA 0.018 4.357 4.350 -0.018 0.000 0.325 371 T C 1.681 176.341 174.700 -0.066 0.000 1.092 371 T CA -0.314 61.748 62.100 -0.063 0.000 1.125 371 T CB 0.471 69.335 68.868 -0.007 0.000 1.016 371 T HN 0.556 nan 8.240 nan 0.000 0.550 372 L N 0.805 121.996 121.223 -0.054 0.000 2.030 372 L HA -0.282 4.047 4.340 -0.018 0.000 0.222 372 L C 2.230 179.045 176.870 -0.091 0.000 1.082 372 L CA 1.932 56.716 54.840 -0.092 0.000 0.785 372 L CB -1.269 40.718 42.059 -0.121 0.000 0.895 372 L HN 0.648 nan 8.230 nan 0.000 0.439 373 H N 0.322 119.375 119.070 -0.028 0.000 2.352 373 H HA -0.157 4.388 4.556 -0.019 0.000 0.299 373 H C 2.183 177.521 175.328 0.017 0.000 1.097 373 H CA 1.996 58.043 56.048 -0.002 0.000 1.311 373 H CB -0.271 29.481 29.762 -0.017 0.000 1.377 373 H HN 0.465 nan 8.280 nan 0.000 0.504 374 D N 0.363 120.817 120.400 0.091 0.000 2.097 374 D HA -0.150 4.479 4.640 -0.018 0.000 0.195 374 D C 2.070 178.405 176.300 0.058 0.000 0.989 374 D CA 1.166 55.197 54.000 0.052 0.000 0.827 374 D CB -0.162 40.621 40.800 -0.028 0.000 0.966 374 D HN 0.538 nan 8.370 nan 0.000 0.456 375 Q N 0.256 120.008 119.800 -0.081 0.000 2.084 375 Q HA -0.097 4.232 4.340 -0.018 0.000 0.202 375 Q C 2.471 178.586 176.000 0.192 0.000 0.978 375 Q CA 0.722 56.468 55.803 -0.096 0.000 0.844 375 Q CB 0.037 28.578 28.738 -0.327 0.000 0.898 375 Q HN 0.125 nan 8.270 nan 0.000 0.426 376 V N 0.420 120.407 119.914 0.122 0.000 2.233 376 V HA -0.332 3.777 4.120 -0.018 0.000 0.247 376 V C 2.169 178.377 176.094 0.190 0.000 1.050 376 V CA 2.433 64.813 62.300 0.133 0.000 1.010 376 V CB -0.739 31.121 31.823 0.062 0.000 0.637 376 V HN 0.458 nan 8.190 nan 0.000 0.444 377 H N -0.151 118.988 119.070 0.115 0.000 2.319 377 H HA -0.191 4.354 4.556 -0.019 0.000 0.297 377 H C 2.071 177.496 175.328 0.162 0.000 1.097 377 H CA 2.293 58.416 56.048 0.125 0.000 1.285 377 H CB -0.287 29.534 29.762 0.099 0.000 1.368 377 H HN 0.306 nan 8.280 nan 0.000 0.495 378 L N -0.333 121.002 121.223 0.186 0.000 2.046 378 L HA -0.185 4.144 4.340 -0.018 0.000 0.208 378 L C 2.638 179.609 176.870 0.168 0.000 1.077 378 L CA 1.216 56.155 54.840 0.164 0.000 0.747 378 L CB -0.471 41.778 42.059 0.316 0.000 0.896 378 L HN 0.366 nan 8.230 nan 0.000 0.432 379 L N -0.489 120.873 121.223 0.231 0.000 2.141 379 L HA -0.197 4.132 4.340 -0.018 0.000 0.209 379 L C 2.490 179.543 176.870 0.306 0.000 1.094 379 L CA 1.007 55.996 54.840 0.248 0.000 0.763 379 L CB -0.270 41.923 42.059 0.224 0.000 0.908 379 L HN 0.312 nan 8.230 nan 0.000 0.437 380 E N -0.953 119.387 120.200 0.233 0.000 2.204 380 E HA -0.224 4.115 4.350 -0.018 0.000 0.195 380 E C 2.134 178.963 176.600 0.382 0.000 0.990 380 E CA 1.115 57.691 56.400 0.293 0.000 0.821 380 E CB 0.105 29.894 29.700 0.148 0.000 0.750 380 E HN 0.533 nan 8.360 nan 0.000 0.477 381 C N -1.020 118.372 119.300 0.153 0.000 2.551 381 C HA 0.302 4.751 4.460 -0.018 0.000 0.277 381 C C 2.283 177.340 174.990 0.111 0.000 1.349 381 C CA 0.536 59.602 59.018 0.081 0.000 1.750 381 C CB 0.139 27.794 27.740 -0.142 0.000 2.058 381 C HN 0.497 nan 8.230 nan 0.000 0.518 382 A N 0.525 123.427 122.820 0.138 0.000 2.229 382 A HA 0.100 4.409 4.320 -0.018 0.000 0.211 382 A C 1.889 179.511 177.584 0.063 0.000 1.193 382 A CA 0.208 52.294 52.037 0.083 0.000 0.879 382 A CB -0.659 18.418 19.000 0.128 0.000 0.911 382 A HN 0.771 nan 8.150 nan 0.000 0.492 383 W N 0.128 121.477 121.300 0.081 0.000 2.290 383 W HA -0.298 4.352 4.660 -0.017 0.000 0.323 383 W C 1.237 177.778 176.519 0.036 0.000 1.260 383 W CA 1.657 59.040 57.345 0.063 0.000 1.266 383 W CB -1.278 28.219 29.460 0.062 0.000 1.149 383 W HN 0.297 nan 8.180 nan 0.000 0.482 384 L N 1.784 122.460 121.223 -0.913 0.000 2.056 384 L HA -0.080 4.249 4.340 -0.018 0.000 0.207 384 L C 2.669 179.339 176.870 -0.333 0.000 1.078 384 L CA 2.175 56.521 54.840 -0.824 0.000 0.749 384 L CB -1.196 40.117 42.059 -1.244 0.000 0.901 384 L HN 0.043 nan 8.230 nan 0.000 0.433 385 E N -0.295 119.749 120.200 -0.261 0.000 2.048 385 E HA -0.297 4.042 4.350 -0.018 0.000 0.202 385 E C 2.195 178.763 176.600 -0.053 0.000 1.021 385 E CA 2.237 58.572 56.400 -0.109 0.000 0.825 385 E CB -0.331 29.338 29.700 -0.052 0.000 0.756 385 E HN 0.539 nan 8.360 nan 0.000 0.454 386 I N 0.952 121.506 120.570 -0.028 0.000 2.264 386 I HA -0.300 3.859 4.170 -0.018 0.000 0.248 386 I C 2.369 178.463 176.117 -0.038 0.000 1.111 386 I CA 0.896 62.173 61.300 -0.038 0.000 1.382 386 I CB -0.188 37.794 38.000 -0.031 0.000 1.060 386 I HN 0.143 nan 8.210 nan 0.000 0.418 387 L N -0.460 120.760 121.223 -0.005 0.000 2.017 387 L HA -0.253 4.076 4.340 -0.018 0.000 0.208 387 L C 2.618 179.477 176.870 -0.018 0.000 1.073 387 L CA 1.645 56.495 54.840 0.017 0.000 0.745 387 L CB -0.377 41.727 42.059 0.076 0.000 0.894 387 L HN 0.296 nan 8.230 nan 0.000 0.432 388 M N -1.025 118.547 119.600 -0.047 0.000 2.200 388 M HA -0.209 4.260 4.480 -0.018 0.000 0.265 388 M C 2.309 178.582 176.300 -0.046 0.000 1.066 388 M CA 1.581 56.835 55.300 -0.076 0.000 1.127 388 M CB -0.219 32.327 32.600 -0.089 0.000 1.379 388 M HN 0.225 nan 8.290 nan 0.000 0.420 389 I N 0.326 120.914 120.570 0.030 0.000 2.142 389 I HA -0.194 3.965 4.170 -0.018 0.000 0.240 389 I C 2.332 178.611 176.117 0.271 0.000 1.078 389 I CA 1.780 63.178 61.300 0.164 0.000 1.343 389 I CB -0.478 37.656 38.000 0.223 0.000 1.046 389 I HN 0.281 nan 8.210 nan 0.000 0.405 390 G N 0.838 109.777 108.800 0.233 0.000 2.469 390 G HA2 -0.333 3.616 3.960 -0.018 0.000 0.219 390 G HA3 -0.333 3.616 3.960 -0.018 0.000 0.219 390 G C 1.603 176.572 174.900 0.114 0.000 1.150 390 G CA 1.216 46.483 45.100 0.277 0.000 0.763 390 G HN 0.444 nan 8.290 nan 0.000 0.561 391 L N 0.603 121.809 121.223 -0.027 0.000 2.093 391 L HA 0.059 4.388 4.340 -0.018 0.000 0.208 391 L C 2.814 179.547 176.870 -0.229 0.000 1.085 391 L CA 1.353 56.081 54.840 -0.188 0.000 0.755 391 L CB -0.403 41.464 42.059 -0.321 0.000 0.904 391 L HN 0.064 nan 8.230 nan 0.000 0.435 392 V N -0.589 119.211 119.914 -0.190 0.000 2.427 392 V HA -0.277 3.832 4.120 -0.018 0.000 0.248 392 V C 2.140 178.129 176.094 -0.174 0.000 1.051 392 V CA 2.051 64.176 62.300 -0.292 0.000 1.048 392 V CB -0.785 30.748 31.823 -0.483 0.000 0.666 392 V HN 0.772 nan 8.190 nan 0.000 0.456 393 W N 2.516 123.680 121.300 -0.227 0.000 2.408 393 W HA -0.175 4.474 4.660 -0.018 0.000 0.311 393 W C 2.501 178.861 176.519 -0.265 0.000 1.190 393 W CA 1.746 58.932 57.345 -0.266 0.000 1.321 393 W CB -0.212 28.751 29.460 -0.829 0.000 1.143 393 W HN 0.281 nan 8.180 nan 0.000 0.501 394 R N 0.520 120.827 120.500 -0.323 0.000 2.316 394 R HA 0.028 4.357 4.340 -0.018 0.000 0.202 394 R C 1.427 177.574 176.300 -0.256 0.000 1.029 394 R CA 1.389 57.266 56.100 -0.371 0.000 1.018 394 R CB -0.674 29.513 30.300 -0.188 0.000 0.888 394 R HN -0.076 nan 8.270 nan 0.000 0.471 395 S N 0.626 116.181 115.700 -0.241 0.000 2.575 395 S HA 0.151 4.610 4.470 -0.018 0.000 0.215 395 S C 1.600 176.123 174.600 -0.128 0.000 0.966 395 S CA -0.084 58.013 58.200 -0.173 0.000 0.911 395 S CB 0.063 63.104 63.200 -0.266 0.000 0.780 395 S HN 0.247 nan 8.310 nan 0.000 0.514 396 M N 1.488 120.953 119.600 -0.225 0.000 2.082 396 M HA -0.203 4.266 4.480 -0.018 0.000 0.258 396 M C 1.497 177.671 176.300 -0.209 0.000 1.071 396 M CA 1.773 56.941 55.300 -0.220 0.000 1.103 396 M CB -0.628 31.764 32.600 -0.347 0.000 1.307 396 M HN 0.281 nan 8.290 nan 0.000 0.409 397 E N -1.173 118.850 120.200 -0.296 0.000 2.516 397 E HA -0.088 4.251 4.350 -0.018 0.000 0.199 397 E C -0.340 175.924 176.600 -0.561 0.000 1.069 397 E CA 0.480 56.630 56.400 -0.417 0.000 0.876 397 E CB -0.252 29.146 29.700 -0.503 0.000 0.843 397 E HN 0.579 nan 8.360 nan 0.000 0.530 398 H N -0.104 118.880 119.070 -0.143 0.000 2.530 398 H HA 0.254 4.798 4.556 -0.019 0.000 0.246 398 H C -2.491 172.778 175.328 -0.099 0.000 1.346 398 H CA -2.485 53.497 56.048 -0.110 0.000 1.424 398 H CB 0.353 30.048 29.762 -0.112 0.000 1.445 398 H HN -0.013 nan 8.280 nan 0.000 0.511 399 P HA 0.056 nan 4.420 nan 0.000 0.266 399 P C 1.216 178.515 177.300 -0.002 0.000 1.195 399 P CA 0.942 64.027 63.100 -0.025 0.000 0.768 399 P CB 0.891 32.570 31.700 -0.035 0.000 0.838 400 G N 0.764 109.558 108.800 -0.010 0.000 2.212 400 G HA2 -0.275 3.674 3.960 -0.018 0.000 0.266 400 G HA3 -0.275 3.674 3.960 -0.018 0.000 0.266 400 G C 0.150 175.063 174.900 0.022 0.000 0.978 400 G CA 0.591 45.697 45.100 0.009 0.000 0.632 400 G HN 0.560 nan 8.290 nan 0.000 0.537 401 K N -0.982 119.418 120.400 0.000 0.000 2.395 401 K HA 0.869 5.178 4.320 -0.018 0.000 0.245 401 K C -0.361 176.173 176.600 -0.110 0.000 1.017 401 K CA -0.731 55.551 56.287 -0.009 0.000 0.852 401 K CB 1.777 34.280 32.500 0.004 0.000 1.311 401 K HN 0.071 nan 8.250 nan 0.000 0.452 402 L N 2.492 123.619 121.223 -0.159 0.000 2.372 402 L HA 0.383 4.712 4.340 -0.018 0.000 0.273 402 L C -1.026 175.642 176.870 -0.338 0.000 0.989 402 L CA -0.903 53.716 54.840 -0.368 0.000 0.841 402 L CB 1.510 43.169 42.059 -0.667 0.000 1.225 402 L HN 0.401 nan 8.230 nan 0.000 0.414 403 L N 3.479 124.485 121.223 -0.363 0.000 2.382 403 L HA 0.172 4.501 4.340 -0.018 0.000 0.259 403 L C 0.657 177.356 176.870 -0.284 0.000 1.291 403 L CA 0.515 55.168 54.840 -0.311 0.000 1.176 403 L CB -0.449 41.402 42.059 -0.346 0.000 1.373 403 L HN 0.383 nan 8.230 nan 0.000 0.426 404 F N 2.118 121.955 119.950 -0.189 0.000 2.011 404 F HA -0.100 4.417 4.527 -0.018 0.000 0.296 404 F C 1.670 177.374 175.800 -0.160 0.000 1.144 404 F CA 1.746 59.651 58.000 -0.157 0.000 1.185 404 F CB -0.490 38.428 39.000 -0.138 0.000 0.961 404 F HN 0.505 nan 8.300 nan 0.000 0.485 405 A N -1.465 121.369 122.820 0.022 0.000 2.387 405 A HA 0.521 4.830 4.320 -0.018 0.000 0.303 405 A C -1.957 175.508 177.584 -0.198 0.000 1.145 405 A CA -1.296 50.664 52.037 -0.127 0.000 0.801 405 A CB 0.491 19.427 19.000 -0.106 0.000 1.342 405 A HN -0.028 nan 8.150 nan 0.000 0.440 406 P HA -0.134 nan 4.420 nan 0.000 0.218 406 P C 0.817 178.064 177.300 -0.089 0.000 1.148 406 P CA 1.633 64.572 63.100 -0.269 0.000 0.822 406 P CB 0.044 31.478 31.700 -0.443 0.000 0.784 407 N N -0.757 117.931 118.700 -0.020 0.000 2.398 407 N HA -0.006 4.723 4.740 -0.018 0.000 0.188 407 N C 0.215 175.772 175.510 0.078 0.000 1.122 407 N CA 0.346 53.499 53.050 0.173 0.000 0.866 407 N CB -0.367 38.352 38.487 0.387 0.000 0.970 407 N HN 0.145 nan 8.380 nan 0.000 0.462 408 L N 1.005 122.193 121.223 -0.057 0.000 2.529 408 L HA 0.443 4.772 4.340 -0.018 0.000 0.246 408 L C -1.365 175.486 176.870 -0.033 0.000 1.394 408 L CA -0.748 54.002 54.840 -0.149 0.000 0.906 408 L CB 0.818 42.734 42.059 -0.238 0.000 1.170 408 L HN 0.022 nan 8.230 nan 0.000 0.501 409 L N 3.267 124.461 121.223 -0.049 0.000 2.255 409 L HA 0.543 4.872 4.340 -0.018 0.000 0.289 409 L C -1.155 175.739 176.870 0.039 0.000 1.046 409 L CA 0.135 54.943 54.840 -0.054 0.000 0.816 409 L CB 0.690 42.653 42.059 -0.159 0.000 1.197 409 L HN 0.376 nan 8.230 nan 0.000 0.427 410 L N 4.220 125.532 121.223 0.150 0.000 2.325 410 L HA 0.511 4.840 4.340 -0.018 0.000 0.278 410 L C -0.325 176.695 176.870 0.249 0.000 1.023 410 L CA -0.879 54.109 54.840 0.247 0.000 0.811 410 L CB 1.851 44.190 42.059 0.466 0.000 1.249 410 L HN 0.679 nan 8.230 nan 0.000 0.431 411 D N 0.720 121.254 120.400 0.224 0.000 2.440 411 D HA 0.226 4.855 4.640 -0.018 0.000 0.258 411 D C 1.000 177.470 176.300 0.283 0.000 1.092 411 D CA -0.699 53.425 54.000 0.208 0.000 1.016 411 D CB 1.054 41.918 40.800 0.107 0.000 1.141 411 D HN 0.406 nan 8.370 nan 0.000 0.552 412 R N 0.126 120.760 120.500 0.223 0.000 2.083 412 R HA -0.221 4.108 4.340 -0.018 0.000 0.237 412 R C 1.597 177.853 176.300 -0.073 0.000 1.137 412 R CA 2.106 58.315 56.100 0.183 0.000 0.951 412 R CB -0.714 29.669 30.300 0.138 0.000 0.851 412 R HN 0.785 nan 8.270 nan 0.000 0.434 413 N N -0.558 118.120 118.700 -0.038 0.000 2.573 413 N HA -0.158 4.571 4.740 -0.018 0.000 0.187 413 N C 0.974 176.413 175.510 -0.118 0.000 1.107 413 N CA 0.380 53.383 53.050 -0.078 0.000 0.918 413 N CB 0.041 38.508 38.487 -0.033 0.000 0.966 413 N HN 0.447 nan 8.380 nan 0.000 0.448 414 Q N -0.154 119.565 119.800 -0.135 0.000 2.403 414 Q HA 0.097 4.426 4.340 -0.018 0.000 0.203 414 Q C 1.636 177.450 176.000 -0.309 0.000 0.932 414 Q CA 0.257 55.986 55.803 -0.124 0.000 0.945 414 Q CB 0.521 29.264 28.738 0.009 0.000 1.045 414 Q HN 0.533 nan 8.270 nan 0.000 0.511 415 G N 0.832 109.232 108.800 -0.668 0.000 2.985 415 G HA2 -0.122 3.827 3.960 -0.018 0.000 0.209 415 G HA3 -0.122 3.827 3.960 -0.018 0.000 0.209 415 G C 1.251 175.903 174.900 -0.413 0.000 1.165 415 G CA -0.017 44.564 45.100 -0.865 0.000 0.776 415 G HN 0.017 nan 8.290 nan 0.000 0.541 416 K N 0.471 120.710 120.400 -0.269 0.000 2.314 416 K HA -0.002 4.307 4.320 -0.018 0.000 0.198 416 K C 1.940 178.474 176.600 -0.111 0.000 1.045 416 K CA 0.560 56.753 56.287 -0.157 0.000 0.988 416 K CB -0.413 32.020 32.500 -0.112 0.000 0.783 416 K HN 0.304 nan 8.250 nan 0.000 0.484 417 C N 1.022 120.259 119.300 -0.105 0.000 2.422 417 C HA 0.059 4.508 4.460 -0.018 0.000 0.286 417 C C 1.138 176.082 174.990 -0.076 0.000 1.412 417 C CA -0.297 58.684 59.018 -0.061 0.000 1.786 417 C CB -0.749 26.975 27.740 -0.025 0.000 1.835 417 C HN 0.004 nan 8.230 nan 0.000 0.533 418 V N 1.348 121.193 119.914 -0.114 0.000 2.483 418 V HA 0.299 4.408 4.120 -0.018 0.000 0.297 418 V C -0.677 175.346 176.094 -0.119 0.000 1.027 418 V CA -0.409 61.824 62.300 -0.111 0.000 0.855 418 V CB 1.717 33.464 31.823 -0.127 0.000 0.995 418 V HN 0.197 nan 8.190 nan 0.000 0.424 419 E N 2.600 122.747 120.200 -0.088 0.000 2.384 419 E HA 0.479 4.818 4.350 -0.018 0.000 0.266 419 E C 1.210 177.738 176.600 -0.120 0.000 1.012 419 E CA 1.201 57.558 56.400 -0.071 0.000 0.901 419 E CB 0.715 30.400 29.700 -0.024 0.000 0.967 419 E HN 1.020 nan 8.360 nan 0.000 0.435 420 G N 2.486 111.232 108.800 -0.089 0.000 2.205 420 G HA2 -0.411 3.538 3.960 -0.018 0.000 0.261 420 G HA3 -0.411 3.538 3.960 -0.018 0.000 0.261 420 G C 0.915 175.663 174.900 -0.253 0.000 0.980 420 G CA 0.644 45.669 45.100 -0.125 0.000 0.632 420 G HN 0.568 nan 8.290 nan 0.000 0.533 421 M N 0.738 120.213 119.600 -0.208 0.000 2.098 421 M HA 0.047 4.517 4.480 -0.018 0.000 0.262 421 M C 2.700 179.005 176.300 0.008 0.000 1.072 421 M CA 2.439 57.674 55.300 -0.109 0.000 1.133 421 M CB -0.164 32.357 32.600 -0.131 0.000 1.344 421 M HN 0.358 nan 8.290 nan 0.000 0.414 422 V N 0.243 120.093 119.914 -0.106 0.000 2.439 422 V HA -0.297 3.812 4.120 -0.018 0.000 0.253 422 V C 1.850 177.998 176.094 0.090 0.000 1.074 422 V CA 2.331 64.581 62.300 -0.083 0.000 1.076 422 V CB -1.451 30.308 31.823 -0.105 0.000 0.664 422 V HN 0.537 nan 8.190 nan 0.000 0.461 423 E N 0.292 120.542 120.200 0.083 0.000 2.072 423 E HA -0.074 4.265 4.350 -0.018 0.000 0.191 423 E C 2.114 178.800 176.600 0.142 0.000 0.985 423 E CA 1.405 57.871 56.400 0.110 0.000 0.801 423 E CB -0.238 29.527 29.700 0.110 0.000 0.750 423 E HN 0.633 nan 8.360 nan 0.000 0.452 424 I N -0.091 120.578 120.570 0.164 0.000 2.315 424 I HA -0.203 3.956 4.170 -0.018 0.000 0.248 424 I C 1.819 178.030 176.117 0.158 0.000 1.117 424 I CA 0.705 62.096 61.300 0.151 0.000 1.404 424 I CB -0.237 37.850 38.000 0.145 0.000 1.071 424 I HN 0.077 nan 8.210 nan 0.000 0.419 425 F N 1.835 121.793 119.950 0.014 0.000 2.063 425 F HA -0.345 4.171 4.527 -0.018 0.000 0.298 425 F C 2.374 178.166 175.800 -0.014 0.000 1.109 425 F CA 1.858 59.863 58.000 0.008 0.000 1.212 425 F CB -0.259 38.755 39.000 0.023 0.000 0.973 425 F HN 0.161 nan 8.300 nan 0.000 0.480 426 D N -0.239 120.276 120.400 0.193 0.000 2.144 426 D HA -0.198 4.431 4.640 -0.018 0.000 0.199 426 D C 2.293 178.607 176.300 0.024 0.000 0.984 426 D CA 1.439 55.493 54.000 0.089 0.000 0.834 426 D CB -0.397 40.453 40.800 0.083 0.000 0.955 426 D HN 0.340 nan 8.370 nan 0.000 0.465 427 M N 0.049 119.669 119.600 0.033 0.000 2.086 427 M HA -0.106 4.363 4.480 -0.018 0.000 0.261 427 M C 2.393 178.648 176.300 -0.074 0.000 1.067 427 M CA 1.037 56.339 55.300 0.003 0.000 1.116 427 M CB -0.271 32.368 32.600 0.066 0.000 1.348 427 M HN -0.025 nan 8.290 nan 0.000 0.407 428 L N 0.145 121.303 121.223 -0.108 0.000 1.989 428 L HA -0.241 4.088 4.340 -0.018 0.000 0.211 428 L C 2.416 179.144 176.870 -0.236 0.000 1.071 428 L CA 1.316 56.030 54.840 -0.211 0.000 0.749 428 L CB -0.729 41.150 42.059 -0.301 0.000 0.890 428 L HN 0.309 nan 8.230 nan 0.000 0.431 429 L N -0.521 120.589 121.223 -0.189 0.000 2.012 429 L HA -0.262 4.067 4.340 -0.018 0.000 0.210 429 L C 2.917 179.703 176.870 -0.140 0.000 1.073 429 L CA 1.307 56.053 54.840 -0.157 0.000 0.748 429 L CB -0.865 41.145 42.059 -0.081 0.000 0.891 429 L HN 0.287 nan 8.230 nan 0.000 0.431 430 A N -0.158 122.593 122.820 -0.115 0.000 1.903 430 A HA -0.274 4.035 4.320 -0.018 0.000 0.219 430 A C 2.360 179.849 177.584 -0.159 0.000 1.191 430 A CA 2.728 54.695 52.037 -0.117 0.000 0.638 430 A CB -1.132 17.801 19.000 -0.112 0.000 0.823 430 A HN 0.469 nan 8.150 nan 0.000 0.451 431 T N -0.828 113.594 114.554 -0.222 0.000 2.777 431 T HA -0.115 4.224 4.350 -0.018 0.000 0.266 431 T C 2.225 176.670 174.700 -0.426 0.000 1.040 431 T CA 1.504 63.419 62.100 -0.308 0.000 1.141 431 T CB -0.393 68.242 68.868 -0.387 0.000 0.868 431 T HN 0.467 nan 8.240 nan 0.000 0.444 432 S N 0.969 116.435 115.700 -0.391 0.000 2.359 432 S HA -0.124 4.335 4.470 -0.018 0.000 0.224 432 S C 2.302 176.828 174.600 -0.123 0.000 1.035 432 S CA 1.443 59.450 58.200 -0.321 0.000 1.018 432 S CB -0.444 62.604 63.200 -0.253 0.000 0.876 432 S HN 0.462 nan 8.310 nan 0.000 0.448 433 S N 0.348 115.991 115.700 -0.095 0.000 2.489 433 S HA 0.068 4.527 4.470 -0.018 0.000 0.228 433 S C 1.727 176.337 174.600 0.017 0.000 0.995 433 S CA 0.608 58.787 58.200 -0.035 0.000 0.934 433 S CB -0.142 63.032 63.200 -0.044 0.000 0.771 433 S HN 0.432 nan 8.310 nan 0.000 0.522 434 R N 0.855 121.376 120.500 0.034 0.000 2.093 434 R HA 0.109 4.438 4.340 -0.018 0.000 0.224 434 R C 1.507 177.966 176.300 0.264 0.000 1.101 434 R CA 1.223 57.392 56.100 0.115 0.000 0.979 434 R CB -0.624 29.737 30.300 0.101 0.000 0.877 434 R HN 0.244 nan 8.270 nan 0.000 0.441 435 F N 0.678 120.627 119.950 -0.002 0.000 2.134 435 F HA -0.030 4.486 4.527 -0.019 0.000 0.299 435 F C 2.365 178.169 175.800 0.007 0.000 1.097 435 F CA 1.388 59.405 58.000 0.029 0.000 1.264 435 F CB -0.707 38.320 39.000 0.045 0.000 1.001 435 F HN 0.038 nan 8.300 nan 0.000 0.479 436 R N -0.799 119.806 120.500 0.175 0.000 2.070 436 R HA -0.197 4.132 4.340 -0.018 0.000 0.232 436 R C 2.193 178.516 176.300 0.038 0.000 1.138 436 R CA 1.642 57.776 56.100 0.056 0.000 0.936 436 R CB -0.384 29.919 30.300 0.005 0.000 0.839 436 R HN 0.020 nan 8.270 nan 0.000 0.429 437 M N -0.257 119.367 119.600 0.041 0.000 2.149 437 M HA -0.108 4.361 4.480 -0.018 0.000 0.261 437 M C 2.036 178.353 176.300 0.028 0.000 1.064 437 M CA 1.712 57.027 55.300 0.025 0.000 1.102 437 M CB -0.222 32.391 32.600 0.022 0.000 1.369 437 M HN 0.220 nan 8.290 nan 0.000 0.408 438 M N -1.010 118.617 119.600 0.045 0.000 2.394 438 M HA -0.084 4.385 4.480 -0.018 0.000 0.264 438 M C 0.465 176.773 176.300 0.013 0.000 1.073 438 M CA 0.434 55.751 55.300 0.027 0.000 1.111 438 M CB -0.293 32.323 32.600 0.025 0.000 1.401 438 M HN 0.397 nan 8.290 nan 0.000 0.448 439 N N 1.711 120.426 118.700 0.024 0.000 2.727 439 N HA -0.175 4.554 4.740 -0.018 0.000 0.251 439 N C -0.742 174.782 175.510 0.024 0.000 1.040 439 N CA 0.163 53.225 53.050 0.020 0.000 0.712 439 N CB -1.396 37.096 38.487 0.008 0.000 0.912 439 N HN 0.295 nan 8.380 nan 0.000 0.545 440 L N 0.321 121.552 121.223 0.012 0.000 2.529 440 L HA 0.090 4.420 4.340 -0.018 0.000 0.287 440 L C 0.591 177.543 176.870 0.137 0.000 1.241 440 L CA 0.934 55.763 54.840 -0.018 0.000 0.857 440 L CB 0.454 42.374 42.059 -0.231 0.000 1.113 440 L HN 0.273 nan 8.230 nan 0.000 0.504 441 Q N 2.696 122.548 119.800 0.088 0.000 2.257 441 Q HA 0.301 4.630 4.340 -0.018 0.000 0.262 441 Q C 0.933 176.986 176.000 0.089 0.000 0.997 441 Q CA 0.195 56.083 55.803 0.142 0.000 0.873 441 Q CB 1.587 30.364 28.738 0.065 0.000 1.312 441 Q HN 0.910 nan 8.270 nan 0.000 0.450 442 G N 1.832 110.758 108.800 0.210 0.000 2.513 442 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.219 442 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.219 442 G C 0.869 175.734 174.900 -0.057 0.000 1.160 442 G CA 1.206 46.317 45.100 0.019 0.000 0.767 442 G HN 0.593 nan 8.290 nan 0.000 0.571 443 E N 0.443 120.645 120.200 0.003 0.000 2.204 443 E HA 0.016 4.355 4.350 -0.018 0.000 0.194 443 E C 2.350 178.921 176.600 -0.049 0.000 0.989 443 E CA 1.049 57.441 56.400 -0.013 0.000 0.824 443 E CB -0.083 29.630 29.700 0.023 0.000 0.756 443 E HN 0.611 nan 8.360 nan 0.000 0.477 444 E N -0.089 120.078 120.200 -0.056 0.000 2.072 444 E HA -0.123 4.216 4.350 -0.018 0.000 0.190 444 E C 1.671 178.192 176.600 -0.132 0.000 0.982 444 E CA 0.579 56.932 56.400 -0.079 0.000 0.803 444 E CB -0.179 29.479 29.700 -0.071 0.000 0.755 444 E HN 0.216 nan 8.360 nan 0.000 0.453 445 F N 1.920 121.631 119.950 -0.399 0.000 2.091 445 F HA -0.253 4.263 4.527 -0.019 0.000 0.299 445 F C 2.155 177.736 175.800 -0.366 0.000 1.103 445 F CA 1.727 59.400 58.000 -0.546 0.000 1.228 445 F CB -0.567 37.702 39.000 -1.218 0.000 0.984 445 F HN -0.062 nan 8.300 nan 0.000 0.477 446 V N -1.995 117.583 119.914 -0.560 0.000 2.809 446 V HA -0.176 3.933 4.120 -0.018 0.000 0.256 446 V C 2.324 178.270 176.094 -0.247 0.000 1.080 446 V CA 1.510 63.504 62.300 -0.510 0.000 1.102 446 V CB -1.768 29.902 31.823 -0.256 0.000 0.705 446 V HN 0.507 nan 8.190 nan 0.000 0.475 447 C N 0.252 119.445 119.300 -0.179 0.000 2.446 447 C HA 0.062 4.511 4.460 -0.018 0.000 0.277 447 C C 2.712 177.650 174.990 -0.086 0.000 1.275 447 C CA 1.085 60.045 59.018 -0.097 0.000 1.727 447 C CB -1.127 26.572 27.740 -0.069 0.000 2.010 447 C HN 0.602 nan 8.230 nan 0.000 0.486 448 L N 0.551 121.700 121.223 -0.123 0.000 2.017 448 L HA -0.186 4.143 4.340 -0.018 0.000 0.208 448 L C 2.634 179.466 176.870 -0.063 0.000 1.073 448 L CA 1.571 56.367 54.840 -0.073 0.000 0.745 448 L CB -0.676 41.352 42.059 -0.052 0.000 0.894 448 L HN 0.343 nan 8.230 nan 0.000 0.432 449 K N -0.335 119.959 120.400 -0.176 0.000 2.089 449 K HA -0.211 4.098 4.320 -0.018 0.000 0.210 449 K C 2.286 178.997 176.600 0.186 0.000 1.048 449 K CA 1.950 58.182 56.287 -0.090 0.000 0.926 449 K CB -0.143 32.144 32.500 -0.355 0.000 0.714 449 K HN 0.168 nan 8.250 nan 0.000 0.448 450 S N 0.713 116.487 115.700 0.124 0.000 2.368 450 S HA -0.068 4.391 4.470 -0.018 0.000 0.224 450 S C 1.877 176.506 174.600 0.049 0.000 1.029 450 S CA 1.030 59.277 58.200 0.078 0.000 0.988 450 S CB -0.189 63.011 63.200 0.001 0.000 0.838 450 S HN 0.222 nan 8.310 nan 0.000 0.462 451 I N 1.777 122.367 120.570 0.032 0.000 2.142 451 I HA -0.183 3.976 4.170 -0.018 0.000 0.240 451 I C 2.108 178.258 176.117 0.055 0.000 1.078 451 I CA 1.122 62.440 61.300 0.030 0.000 1.343 451 I CB -0.678 37.331 38.000 0.014 0.000 1.046 451 I HN 0.251 nan 8.210 nan 0.000 0.405 452 I N 0.784 121.393 120.570 0.065 0.000 2.113 452 I HA -0.331 3.828 4.170 -0.018 0.000 0.242 452 I C 2.738 178.919 176.117 0.105 0.000 1.064 452 I CA 1.608 62.955 61.300 0.078 0.000 1.320 452 I CB -0.847 37.197 38.000 0.074 0.000 1.028 452 I HN 0.293 nan 8.210 nan 0.000 0.406 453 L N 1.220 122.530 121.223 0.144 0.000 1.990 453 L HA -0.204 4.125 4.340 -0.018 0.000 0.213 453 L C 2.325 179.276 176.870 0.134 0.000 1.072 453 L CA 1.982 56.909 54.840 0.144 0.000 0.755 453 L CB -0.731 41.374 42.059 0.075 0.000 0.889 453 L HN 0.149 nan 8.230 nan 0.000 0.432 454 L N -0.779 120.511 121.223 0.110 0.000 2.313 454 L HA -0.056 4.273 4.340 -0.018 0.000 0.214 454 L C 1.858 178.800 176.870 0.119 0.000 1.119 454 L CA 0.889 55.804 54.840 0.126 0.000 0.809 454 L CB -0.450 41.662 42.059 0.088 0.000 0.933 454 L HN 0.395 nan 8.230 nan 0.000 0.449 455 N N -1.103 117.653 118.700 0.095 0.000 2.356 455 N HA -0.042 4.687 4.740 -0.018 0.000 0.178 455 N C 1.786 177.347 175.510 0.084 0.000 1.075 455 N CA 0.384 53.483 53.050 0.082 0.000 0.889 455 N CB 0.336 38.852 38.487 0.050 0.000 0.999 455 N HN -0.059 nan 8.380 nan 0.000 0.464 456 S N -1.128 114.623 115.700 0.086 0.000 2.368 456 S HA -0.008 4.451 4.470 -0.018 0.000 0.225 456 S C 1.650 176.289 174.600 0.066 0.000 1.030 456 S CA 1.378 59.616 58.200 0.064 0.000 0.999 456 S CB -0.490 62.743 63.200 0.055 0.000 0.844 456 S HN 0.586 nan 8.310 nan 0.000 0.459 457 G N 0.485 109.349 108.800 0.107 0.000 2.471 457 G HA2 0.251 4.200 3.960 -0.018 0.000 0.211 457 G HA3 0.251 4.200 3.960 -0.018 0.000 0.211 457 G C 0.626 175.659 174.900 0.221 0.000 1.194 457 G CA 0.545 45.786 45.100 0.235 0.000 0.816 457 G HN 0.595 nan 8.290 nan 0.000 0.545 471 E N 0.807 120.979 120.200 -0.047 0.000 2.216 471 E HA 0.140 4.479 4.350 -0.018 0.000 0.192 471 E C 1.589 178.151 176.600 -0.062 0.000 0.973 471 E CA 0.574 56.947 56.400 -0.045 0.000 0.851 471 E CB 0.238 29.904 29.700 -0.058 0.000 0.804 471 E HN 0.115 nan 8.360 nan 0.000 0.477 472 K N 0.335 120.661 120.400 -0.123 0.000 2.365 472 K HA -0.040 4.269 4.320 -0.018 0.000 0.197 472 K C 1.457 177.793 176.600 -0.440 0.000 1.042 472 K CA 0.629 56.760 56.287 -0.260 0.000 0.987 472 K CB 0.339 32.693 32.500 -0.244 0.000 0.779 472 K HN 0.051 nan 8.250 nan 0.000 0.484 473 D N -0.204 120.070 120.400 -0.209 0.000 2.110 473 D HA -0.161 4.468 4.640 -0.018 0.000 0.202 473 D C 1.676 177.965 176.300 -0.018 0.000 0.975 473 D CA 0.897 54.826 54.000 -0.118 0.000 0.839 473 D CB -0.070 40.712 40.800 -0.030 0.000 0.996 473 D HN 0.318 nan 8.370 nan 0.000 0.464 474 H N 1.267 120.298 119.070 -0.065 0.000 2.292 474 H HA -0.158 4.388 4.556 -0.017 0.000 0.292 474 H C 2.301 177.633 175.328 0.007 0.000 1.100 474 H CA 1.550 57.582 56.048 -0.027 0.000 1.238 474 H CB -0.161 29.578 29.762 -0.039 0.000 1.355 474 H HN 0.137 nan 8.280 nan 0.000 0.484 475 I N -0.093 120.434 120.570 -0.071 0.000 2.286 475 I HA -0.268 3.891 4.170 -0.018 0.000 0.248 475 I C 2.449 178.605 176.117 0.066 0.000 1.115 475 I CA 1.274 62.548 61.300 -0.043 0.000 1.392 475 I CB -0.649 37.392 38.000 0.070 0.000 1.065 475 I HN 0.387 nan 8.210 nan 0.000 0.418 476 H N 0.783 119.822 119.070 -0.052 0.000 2.389 476 H HA -0.047 4.500 4.556 -0.015 0.000 0.299 476 H C 2.373 177.668 175.328 -0.055 0.000 1.081 476 H CA 0.544 56.570 56.048 -0.036 0.000 1.345 476 H CB 0.144 29.898 29.762 -0.014 0.000 1.393 476 H HN 0.253 nan 8.280 nan 0.000 0.520 477 R N 0.580 121.110 120.500 0.050 0.000 2.073 477 R HA -0.095 4.235 4.340 -0.018 0.000 0.234 477 R C 2.413 178.677 176.300 -0.060 0.000 1.134 477 R CA 0.950 57.042 56.100 -0.014 0.000 0.952 477 R CB -0.910 29.370 30.300 -0.033 0.000 0.850 477 R HN 0.192 nan 8.270 nan 0.000 0.433 478 V N 2.044 121.877 119.914 -0.136 0.000 2.392 478 V HA -0.214 3.895 4.120 -0.018 0.000 0.249 478 V C 2.564 178.620 176.094 -0.063 0.000 1.059 478 V CA 1.544 63.764 62.300 -0.134 0.000 1.051 478 V CB -0.553 31.151 31.823 -0.198 0.000 0.658 478 V HN 0.190 nan 8.190 nan 0.000 0.455 479 L N -0.213 120.989 121.223 -0.035 0.000 2.083 479 L HA -0.173 4.156 4.340 -0.018 0.000 0.209 479 L C 2.339 179.193 176.870 -0.026 0.000 1.083 479 L CA 1.495 56.321 54.840 -0.023 0.000 0.752 479 L CB -0.603 41.444 42.059 -0.020 0.000 0.899 479 L HN 0.353 nan 8.230 nan 0.000 0.433 480 D N -0.431 119.956 120.400 -0.022 0.000 2.178 480 D HA -0.144 4.485 4.640 -0.018 0.000 0.202 480 D C 2.179 178.470 176.300 -0.015 0.000 0.974 480 D CA 0.747 54.738 54.000 -0.015 0.000 0.841 480 D CB -0.032 40.764 40.800 -0.006 0.000 0.953 480 D HN 0.083 nan 8.370 nan 0.000 0.478 481 K N 0.755 121.140 120.400 -0.025 0.000 2.057 481 K HA -0.063 4.246 4.320 -0.018 0.000 0.207 481 K C 2.024 178.607 176.600 -0.028 0.000 1.049 481 K CA 0.474 56.744 56.287 -0.029 0.000 0.931 481 K CB -0.171 32.304 32.500 -0.041 0.000 0.714 481 K HN 0.224 nan 8.250 nan 0.000 0.440 482 I N 0.701 121.254 120.570 -0.029 0.000 2.439 482 I HA -0.159 4.000 4.170 -0.018 0.000 0.251 482 I C 1.994 178.103 176.117 -0.014 0.000 1.139 482 I CA 1.067 62.352 61.300 -0.026 0.000 1.438 482 I CB -1.638 36.346 38.000 -0.027 0.000 1.085 482 I HN 0.068 nan 8.210 nan 0.000 0.427 483 T N 1.160 115.708 114.554 -0.009 0.000 2.643 483 T HA -0.161 4.178 4.350 -0.018 0.000 0.264 483 T C 1.543 176.252 174.700 0.015 0.000 1.045 483 T CA 1.638 63.740 62.100 0.004 0.000 1.155 483 T CB -0.339 68.532 68.868 0.005 0.000 0.863 483 T HN 0.251 nan 8.240 nan 0.000 0.420 484 D N 1.186 121.594 120.400 0.014 0.000 2.204 484 D HA -0.147 4.482 4.640 -0.018 0.000 0.189 484 D C 2.302 178.625 176.300 0.038 0.000 1.006 484 D CA 1.846 55.861 54.000 0.024 0.000 0.855 484 D CB -0.914 39.891 40.800 0.008 0.000 0.946 484 D HN 0.352 nan 8.370 nan 0.000 0.448 485 T N 1.255 115.815 114.554 0.009 0.000 2.652 485 T HA -0.126 4.213 4.350 -0.018 0.000 0.267 485 T C 2.272 177.006 174.700 0.056 0.000 1.039 485 T CA 0.624 62.727 62.100 0.005 0.000 1.153 485 T CB -0.504 68.341 68.868 -0.038 0.000 0.863 485 T HN 0.129 nan 8.240 nan 0.000 0.428 486 L N 0.311 121.550 121.223 0.027 0.000 2.043 486 L HA -0.137 4.192 4.340 -0.018 0.000 0.212 486 L C 2.501 179.390 176.870 0.032 0.000 1.075 486 L CA 1.021 55.874 54.840 0.021 0.000 0.752 486 L CB -0.495 41.566 42.059 0.003 0.000 0.891 486 L HN 0.254 nan 8.230 nan 0.000 0.432 487 I N -0.606 119.986 120.570 0.037 0.000 2.179 487 I HA -0.339 3.820 4.170 -0.018 0.000 0.242 487 I C 2.458 178.593 176.117 0.031 0.000 1.088 487 I CA 1.737 63.048 61.300 0.018 0.000 1.357 487 I CB -1.364 36.648 38.000 0.020 0.000 1.051 487 I HN 0.388 nan 8.210 nan 0.000 0.409 488 H N 1.154 120.209 119.070 -0.026 0.000 2.357 488 H HA -0.200 4.344 4.556 -0.019 0.000 0.296 488 H C 2.218 177.532 175.328 -0.023 0.000 1.108 488 H CA 2.040 58.075 56.048 -0.022 0.000 1.273 488 H CB -0.137 29.615 29.762 -0.016 0.000 1.367 488 H HN 0.269 nan 8.280 nan 0.000 0.498 489 L N -0.592 120.682 121.223 0.086 0.000 2.093 489 L HA -0.153 4.176 4.340 -0.018 0.000 0.208 489 L C 2.611 179.456 176.870 -0.042 0.000 1.085 489 L CA 1.338 56.198 54.840 0.033 0.000 0.755 489 L CB -0.344 41.752 42.059 0.062 0.000 0.904 489 L HN 0.419 nan 8.230 nan 0.000 0.435 490 M N -0.516 119.058 119.600 -0.043 0.000 2.200 490 M HA -0.083 4.386 4.480 -0.018 0.000 0.265 490 M C 2.582 178.831 176.300 -0.084 0.000 1.066 490 M CA 1.449 56.716 55.300 -0.056 0.000 1.127 490 M CB -0.539 32.030 32.600 -0.052 0.000 1.379 490 M HN 0.278 nan 8.290 nan 0.000 0.420 491 A N 0.948 123.700 122.820 -0.113 0.000 1.859 491 A HA -0.196 4.113 4.320 -0.018 0.000 0.217 491 A C 2.252 179.746 177.584 -0.150 0.000 1.198 491 A CA 1.744 53.699 52.037 -0.138 0.000 0.629 491 A CB -0.701 18.199 19.000 -0.167 0.000 0.830 491 A HN 0.311 nan 8.150 nan 0.000 0.446 492 K N -0.505 119.765 120.400 -0.216 0.000 2.160 492 K HA -0.161 4.148 4.320 -0.018 0.000 0.206 492 K C 2.072 178.616 176.600 -0.094 0.000 1.047 492 K CA 1.316 57.496 56.287 -0.178 0.000 0.930 492 K CB -0.382 31.993 32.500 -0.208 0.000 0.720 492 K HN 0.480 nan 8.250 nan 0.000 0.450 493 A N -0.177 122.597 122.820 -0.076 0.000 2.119 493 A HA 0.089 4.398 4.320 -0.018 0.000 0.216 493 A C 1.150 178.707 177.584 -0.044 0.000 1.152 493 A CA 1.281 53.291 52.037 -0.046 0.000 0.708 493 A CB -0.074 18.906 19.000 -0.034 0.000 0.805 493 A HN 0.411 nan 8.150 nan 0.000 0.460 494 G N -1.598 107.169 108.800 -0.056 0.000 2.288 494 G HA2 -0.065 3.884 3.960 -0.018 0.000 0.205 494 G HA3 -0.065 3.884 3.960 -0.018 0.000 0.205 494 G C -0.453 174.420 174.900 -0.045 0.000 1.071 494 G CA -0.076 44.996 45.100 -0.048 0.000 0.788 494 G HN 0.308 nan 8.290 nan 0.000 0.491 495 L N 1.639 122.829 121.223 -0.055 0.000 2.325 495 L HA 0.715 5.044 4.340 -0.018 0.000 0.279 495 L C 1.487 178.320 176.870 -0.061 0.000 1.054 495 L CA 0.180 54.988 54.840 -0.053 0.000 0.804 495 L CB 1.434 43.459 42.059 -0.057 0.000 1.200 495 L HN 0.462 nan 8.230 nan 0.000 0.436 496 T N -0.368 114.156 114.554 -0.050 0.000 2.802 496 T HA 0.098 4.437 4.350 -0.018 0.000 0.305 496 T C 1.318 175.968 174.700 -0.082 0.000 1.053 496 T CA -0.313 61.757 62.100 -0.051 0.000 1.058 496 T CB 0.348 69.198 68.868 -0.029 0.000 0.988 496 T HN 0.621 nan 8.240 nan 0.000 0.539 497 L N 0.352 121.525 121.223 -0.083 0.000 2.187 497 L HA -0.136 4.193 4.340 -0.018 0.000 0.213 497 L C 2.913 179.713 176.870 -0.117 0.000 1.100 497 L CA 1.621 56.375 54.840 -0.144 0.000 0.765 497 L CB -0.430 41.597 42.059 -0.053 0.000 0.904 497 L HN 0.910 nan 8.230 nan 0.000 0.437 498 Q N -0.963 118.827 119.800 -0.017 0.000 2.187 498 Q HA -0.192 4.137 4.340 -0.018 0.000 0.199 498 Q C 2.094 178.103 176.000 0.014 0.000 0.957 498 Q CA 1.213 57.039 55.803 0.039 0.000 0.857 498 Q CB 0.087 28.846 28.738 0.036 0.000 0.929 498 Q HN 0.672 nan 8.270 nan 0.000 0.453 499 Q N -0.176 119.609 119.800 -0.024 0.000 2.096 499 Q HA -0.149 4.180 4.340 -0.018 0.000 0.197 499 Q C 2.074 178.047 176.000 -0.045 0.000 0.964 499 Q CA 1.138 56.926 55.803 -0.024 0.000 0.838 499 Q CB 0.087 28.809 28.738 -0.028 0.000 0.906 499 Q HN 0.413 nan 8.270 nan 0.000 0.444 500 Q N -0.086 119.648 119.800 -0.111 0.000 2.045 500 Q HA -0.229 4.100 4.340 -0.018 0.000 0.206 500 Q C 1.778 177.716 176.000 -0.103 0.000 0.991 500 Q CA 1.806 57.518 55.803 -0.152 0.000 0.851 500 Q CB -0.194 28.384 28.738 -0.268 0.000 0.911 500 Q HN 0.592 nan 8.270 nan 0.000 0.418 501 H N -0.240 118.827 119.070 -0.004 0.000 2.357 501 H HA -0.094 4.460 4.556 -0.003 0.000 0.301 501 H C 2.238 177.565 175.328 -0.001 0.000 1.082 501 H CA 1.055 57.101 56.048 -0.003 0.000 1.342 501 H CB 0.178 29.938 29.762 -0.003 0.000 1.389 501 H HN 0.268 nan 8.280 nan 0.000 0.511 502 Q N 0.356 120.224 119.800 0.114 0.000 2.050 502 Q HA -0.159 4.170 4.340 -0.018 0.000 0.202 502 Q C 2.388 178.415 176.000 0.044 0.000 0.980 502 Q CA 1.140 56.982 55.803 0.065 0.000 0.840 502 Q CB -0.004 28.760 28.738 0.043 0.000 0.898 502 Q HN 0.353 nan 8.270 nan 0.000 0.424 503 R N 0.403 120.919 120.500 0.027 0.000 2.081 503 R HA -0.165 4.164 4.340 -0.018 0.000 0.235 503 R C 2.267 178.578 176.300 0.019 0.000 1.131 503 R CA 0.936 57.044 56.100 0.014 0.000 0.960 503 R CB -0.276 30.021 30.300 -0.004 0.000 0.856 503 R HN 0.203 nan 8.270 nan 0.000 0.436 504 L N 0.973 122.213 121.223 0.029 0.000 1.990 504 L HA -0.199 4.130 4.340 -0.018 0.000 0.213 504 L C 2.325 179.217 176.870 0.037 0.000 1.072 504 L CA 2.347 57.208 54.840 0.035 0.000 0.755 504 L CB -0.856 41.241 42.059 0.063 0.000 0.889 504 L HN 0.268 nan 8.230 nan 0.000 0.432 505 A N -1.254 121.594 122.820 0.046 0.000 1.917 505 A HA -0.315 3.994 4.320 -0.018 0.000 0.219 505 A C 2.154 179.762 177.584 0.040 0.000 1.182 505 A CA 2.162 54.221 52.037 0.038 0.000 0.633 505 A CB -0.664 18.358 19.000 0.037 0.000 0.819 505 A HN 0.705 nan 8.150 nan 0.000 0.448 506 Q N -0.419 119.405 119.800 0.039 0.000 2.119 506 Q HA 0.007 4.336 4.340 -0.018 0.000 0.201 506 Q C 2.073 178.105 176.000 0.053 0.000 0.972 506 Q CA 1.194 57.025 55.803 0.047 0.000 0.847 506 Q CB -0.318 28.444 28.738 0.039 0.000 0.903 506 Q HN 0.672 nan 8.270 nan 0.000 0.433 507 L N 0.303 121.544 121.223 0.030 0.000 2.012 507 L HA -0.206 4.124 4.340 -0.018 0.000 0.210 507 L C 2.242 179.141 176.870 0.048 0.000 1.073 507 L CA 1.176 56.028 54.840 0.020 0.000 0.748 507 L CB -0.471 41.581 42.059 -0.011 0.000 0.891 507 L HN 0.299 nan 8.230 nan 0.000 0.431 508 L N -0.711 120.536 121.223 0.041 0.000 2.240 508 L HA -0.134 4.195 4.340 -0.018 0.000 0.211 508 L C 2.432 179.335 176.870 0.055 0.000 1.106 508 L CA 0.640 55.504 54.840 0.041 0.000 0.793 508 L CB -0.349 41.724 42.059 0.023 0.000 0.927 508 L HN 0.297 nan 8.230 nan 0.000 0.446 509 L N -0.165 121.097 121.223 0.064 0.000 2.201 509 L HA -0.168 4.161 4.340 -0.018 0.000 0.212 509 L C 2.436 179.394 176.870 0.148 0.000 1.105 509 L CA 1.008 55.894 54.840 0.077 0.000 0.775 509 L CB -0.408 41.696 42.059 0.075 0.000 0.913 509 L HN 0.226 nan 8.230 nan 0.000 0.440 510 I N -0.135 120.544 120.570 0.181 0.000 2.361 510 I HA -0.302 3.857 4.170 -0.018 0.000 0.251 510 I C 2.398 178.647 176.117 0.220 0.000 1.133 510 I CA 1.202 62.656 61.300 0.257 0.000 1.413 510 I CB -0.317 37.866 38.000 0.305 0.000 1.073 510 I HN 0.247 nan 8.210 nan 0.000 0.424 511 L N -0.161 121.150 121.223 0.147 0.000 2.079 511 L HA -0.221 4.109 4.340 -0.018 0.000 0.210 511 L C 2.726 179.643 176.870 0.078 0.000 1.081 511 L CA 1.178 56.083 54.840 0.108 0.000 0.752 511 L CB -0.768 41.334 42.059 0.072 0.000 0.896 511 L HN 0.216 nan 8.230 nan 0.000 0.433 512 S N -0.907 114.817 115.700 0.040 0.000 2.359 512 S HA -0.267 4.192 4.470 -0.018 0.000 0.223 512 S C 1.841 176.417 174.600 -0.040 0.000 1.039 512 S CA 1.676 59.854 58.200 -0.037 0.000 1.042 512 S CB -0.349 62.773 63.200 -0.130 0.000 0.915 512 S HN 0.514 nan 8.310 nan 0.000 0.439 513 H N 0.425 119.527 119.070 0.052 0.000 2.321 513 H HA 0.035 4.580 4.556 -0.018 0.000 0.300 513 H C 2.057 177.432 175.328 0.079 0.000 1.087 513 H CA 1.705 57.792 56.048 0.065 0.000 1.319 513 H CB -0.204 29.585 29.762 0.044 0.000 1.379 513 H HN 0.301 nan 8.280 nan 0.000 0.501 514 I N 0.125 120.802 120.570 0.178 0.000 2.208 514 I HA -0.297 3.862 4.170 -0.018 0.000 0.245 514 I C 2.590 178.746 176.117 0.066 0.000 1.097 514 I CA 1.265 62.624 61.300 0.097 0.000 1.363 514 I CB -0.151 37.901 38.000 0.087 0.000 1.051 514 I HN 0.133 nan 8.210 nan 0.000 0.413 515 R N 0.429 120.971 120.500 0.069 0.000 2.096 515 R HA -0.278 4.051 4.340 -0.018 0.000 0.240 515 R C 2.380 178.720 176.300 0.067 0.000 1.139 515 R CA 2.002 58.132 56.100 0.050 0.000 0.952 515 R CB -0.680 29.648 30.300 0.046 0.000 0.854 515 R HN 0.424 nan 8.270 nan 0.000 0.436 516 H N -0.503 118.563 119.070 -0.006 0.000 2.357 516 H HA 0.009 4.555 4.556 -0.017 0.000 0.301 516 H C 1.847 177.181 175.328 0.010 0.000 1.082 516 H CA 2.387 58.434 56.048 -0.002 0.000 1.342 516 H CB -0.054 29.706 29.762 -0.003 0.000 1.389 516 H HN 0.191 nan 8.280 nan 0.000 0.511 517 M N -0.961 118.671 119.600 0.053 0.000 2.080 517 M HA -0.203 4.266 4.480 -0.018 0.000 0.260 517 M C 2.622 178.874 176.300 -0.080 0.000 1.068 517 M CA 1.823 57.112 55.300 -0.019 0.000 1.109 517 M CB -0.396 32.212 32.600 0.014 0.000 1.342 517 M HN 0.333 nan 8.290 nan 0.000 0.405 518 S N 0.764 116.412 115.700 -0.086 0.000 2.370 518 S HA -0.162 4.297 4.470 -0.018 0.000 0.226 518 S C 1.630 176.134 174.600 -0.161 0.000 1.033 518 S CA 1.682 59.787 58.200 -0.159 0.000 1.011 518 S CB -0.346 62.758 63.200 -0.160 0.000 0.852 518 S HN 0.435 nan 8.310 nan 0.000 0.457 519 N N 1.360 119.993 118.700 -0.112 0.000 2.188 519 N HA -0.014 4.715 4.740 -0.018 0.000 0.184 519 N C 1.660 177.079 175.510 -0.153 0.000 1.018 519 N CA 1.022 54.013 53.050 -0.098 0.000 0.858 519 N CB -0.318 38.124 38.487 -0.075 0.000 0.989 519 N HN 0.367 nan 8.380 nan 0.000 0.426 520 K N 0.675 120.952 120.400 -0.205 0.000 2.001 520 K HA 0.041 4.350 4.320 -0.018 0.000 0.208 520 K C 2.145 178.728 176.600 -0.028 0.000 1.048 520 K CA 1.129 57.303 56.287 -0.188 0.000 0.932 520 K CB -1.245 31.165 32.500 -0.149 0.000 0.715 520 K HN 0.216 nan 8.250 nan 0.000 0.437 521 G N 1.914 110.753 108.800 0.064 0.000 2.505 521 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.220 521 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.220 521 G C 1.537 176.489 174.900 0.087 0.000 1.145 521 G CA 1.195 46.371 45.100 0.128 0.000 0.761 521 G HN 0.147 nan 8.290 nan 0.000 0.571 522 M N 0.351 119.912 119.600 -0.065 0.000 2.149 522 M HA -0.035 4.434 4.480 -0.018 0.000 0.261 522 M C 2.301 178.622 176.300 0.035 0.000 1.064 522 M CA 1.174 56.424 55.300 -0.083 0.000 1.102 522 M CB -0.951 31.481 32.600 -0.280 0.000 1.369 522 M HN 0.416 nan 8.290 nan 0.000 0.408 523 E N 0.153 120.340 120.200 -0.023 0.000 1.998 523 E HA -0.172 4.167 4.350 -0.018 0.000 0.196 523 E C 0.990 177.637 176.600 0.079 0.000 1.003 523 E CA 1.161 57.531 56.400 -0.049 0.000 0.829 523 E CB -0.387 29.165 29.700 -0.245 0.000 0.777 523 E HN 0.713 nan 8.360 nan 0.000 0.460 524 H N -0.217 118.885 119.070 0.053 0.000 2.768 524 H HA 0.277 4.822 4.556 -0.018 0.000 0.228 524 H C 0.592 175.955 175.328 0.059 0.000 1.812 524 H CA -0.369 55.715 56.048 0.059 0.000 1.273 524 H CB 0.214 29.997 29.762 0.035 0.000 1.631 524 H HN 0.093 nan 8.280 nan 0.000 0.526 525 L N -0.591 120.779 121.223 0.244 0.000 3.679 525 L HA 0.107 4.436 4.340 -0.018 0.000 0.342 525 L C 0.711 177.691 176.870 0.184 0.000 1.170 525 L CA 0.009 54.952 54.840 0.172 0.000 1.221 525 L CB -0.019 42.138 42.059 0.164 0.000 1.654 525 L HN 0.253 nan 8.230 nan 0.000 0.628 526 Y N -0.113 120.236 120.300 0.082 0.000 2.490 526 Y HA 0.102 4.642 4.550 -0.017 0.000 0.285 526 Y C 2.318 178.254 175.900 0.060 0.000 1.117 526 Y CA 1.388 59.530 58.100 0.070 0.000 1.262 526 Y CB 0.374 38.873 38.460 0.066 0.000 1.043 526 Y HN 0.349 nan 8.280 nan 0.000 0.553 527 S N -1.464 114.333 115.700 0.162 0.000 2.497 527 S HA 0.010 4.469 4.470 -0.018 0.000 0.218 527 S C 1.468 176.096 174.600 0.047 0.000 1.023 527 S CA 0.061 58.314 58.200 0.087 0.000 0.913 527 S CB -0.231 63.048 63.200 0.132 0.000 0.800 527 S HN 0.365 nan 8.310 nan 0.000 0.505 528 M N 1.783 121.422 119.600 0.064 0.000 2.633 528 M HA 0.276 4.745 4.480 -0.018 0.000 0.226 528 M C 1.278 177.577 176.300 -0.001 0.000 1.137 528 M CA 0.456 55.773 55.300 0.029 0.000 1.020 528 M CB -0.057 32.564 32.600 0.034 0.000 1.675 528 M HN 0.533 nan 8.290 nan 0.000 0.500 529 K N -2.655 117.726 120.400 -0.033 0.000 2.329 529 K HA 0.166 4.475 4.320 -0.018 0.000 0.198 529 K C 1.521 178.068 176.600 -0.088 0.000 1.085 529 K CA 0.697 56.941 56.287 -0.071 0.000 0.961 529 K CB -0.726 31.700 32.500 -0.124 0.000 0.971 529 K HN 0.211 nan 8.250 nan 0.000 0.502 530 C N 1.842 121.079 119.300 -0.105 0.000 2.473 530 C HA 0.057 4.506 4.460 -0.018 0.000 0.279 530 C C 1.455 176.421 174.990 -0.040 0.000 1.250 530 C CA 0.223 59.192 59.018 -0.082 0.000 1.713 530 C CB -0.673 27.022 27.740 -0.076 0.000 2.066 530 C HN 0.491 nan 8.230 nan 0.000 0.474 531 K N 2.996 123.382 120.400 -0.022 0.000 2.034 531 K HA -0.016 4.293 4.320 -0.018 0.000 0.225 531 K C 0.019 176.609 176.600 -0.018 0.000 1.190 531 K CA 0.095 56.375 56.287 -0.012 0.000 1.152 531 K CB -0.884 31.617 32.500 0.001 0.000 1.300 531 K HN 0.494 nan 8.250 nan 0.000 0.268 532 N N 3.570 122.257 118.700 -0.022 0.000 2.543 532 N HA -0.043 4.686 4.740 -0.018 0.000 0.289 532 N C 0.941 176.440 175.510 -0.019 0.000 1.223 532 N CA -0.292 52.743 53.050 -0.024 0.000 1.080 532 N CB 0.430 38.902 38.487 -0.025 0.000 1.450 532 N HN 0.347 nan 8.380 nan 0.000 0.501 533 V N 1.001 120.903 119.914 -0.020 0.000 3.506 533 V HA 0.225 4.334 4.120 -0.018 0.000 0.263 533 V C 0.625 176.705 176.094 -0.024 0.000 1.203 533 V CA 0.288 62.575 62.300 -0.021 0.000 1.133 533 V CB 0.204 32.013 31.823 -0.024 0.000 0.802 533 V HN 0.223 nan 8.190 nan 0.000 0.459 534 V N 0.654 120.553 119.914 -0.025 0.000 2.924 534 V HA 0.544 4.653 4.120 -0.018 0.000 0.300 534 V C -2.856 173.224 176.094 -0.023 0.000 1.227 534 V CA -1.614 60.671 62.300 -0.026 0.000 0.954 534 V CB 2.632 34.434 31.823 -0.036 0.000 1.055 534 V HN 0.270 nan 8.190 nan 0.000 0.429 535 P HA 0.344 nan 4.420 nan 0.000 0.265 535 P C -1.264 176.023 177.300 -0.021 0.000 1.193 535 P CA 0.231 63.319 63.100 -0.020 0.000 0.765 535 P CB 0.267 31.957 31.700 -0.017 0.000 0.823 536 L N 1.820 123.030 121.223 -0.022 0.000 2.341 536 L HA 0.390 4.719 4.340 -0.018 0.000 0.278 536 L C 0.826 177.679 176.870 -0.029 0.000 1.005 536 L CA -0.829 53.998 54.840 -0.022 0.000 0.818 536 L CB 1.595 43.645 42.059 -0.015 0.000 1.259 536 L HN 0.363 nan 8.230 nan 0.000 0.418 537 S N 0.064 115.744 115.700 -0.033 0.000 2.553 537 S HA -0.073 4.386 4.470 -0.018 0.000 0.271 537 S C 0.649 175.223 174.600 -0.045 0.000 1.362 537 S CA -0.056 58.122 58.200 -0.037 0.000 1.010 537 S CB 0.531 63.706 63.200 -0.042 0.000 0.865 537 S HN 0.691 nan 8.310 nan 0.000 0.543 538 D N 0.314 120.690 120.400 -0.040 0.000 2.149 538 D HA -0.068 4.561 4.640 -0.018 0.000 0.198 538 D C 1.651 177.917 176.300 -0.056 0.000 0.990 538 D CA 1.143 55.120 54.000 -0.039 0.000 0.839 538 D CB -0.332 40.450 40.800 -0.030 0.000 0.948 538 D HN 0.466 nan 8.370 nan 0.000 0.460 539 L N 0.037 121.215 121.223 -0.076 0.000 2.044 539 L HA -0.074 4.255 4.340 -0.018 0.000 0.205 539 L C 1.872 178.633 176.870 -0.182 0.000 1.075 539 L CA 1.209 55.979 54.840 -0.117 0.000 0.747 539 L CB -0.472 41.515 42.059 -0.120 0.000 0.903 539 L HN 0.014 nan 8.230 nan 0.000 0.435 540 L N -0.530 120.585 121.223 -0.179 0.000 2.042 540 L HA -0.231 4.098 4.340 -0.018 0.000 0.210 540 L C 2.531 179.324 176.870 -0.129 0.000 1.076 540 L CA 1.821 56.529 54.840 -0.220 0.000 0.749 540 L CB -1.276 40.710 42.059 -0.122 0.000 0.893 540 L HN 0.342 nan 8.230 nan 0.000 0.432 541 L N -1.001 120.182 121.223 -0.067 0.000 2.017 541 L HA -0.224 4.105 4.340 -0.018 0.000 0.208 541 L C 2.501 179.368 176.870 -0.006 0.000 1.073 541 L CA 1.188 56.016 54.840 -0.020 0.000 0.745 541 L CB -0.485 41.562 42.059 -0.021 0.000 0.894 541 L HN 0.291 nan 8.230 nan 0.000 0.432 542 E N -0.110 120.067 120.200 -0.038 0.000 2.058 542 E HA -0.251 4.088 4.350 -0.018 0.000 0.194 542 E C 2.346 178.938 176.600 -0.014 0.000 0.997 542 E CA 1.396 57.784 56.400 -0.021 0.000 0.801 542 E CB 0.062 29.737 29.700 -0.042 0.000 0.746 542 E HN 0.325 nan 8.360 nan 0.000 0.450 543 M N 0.027 119.554 119.600 -0.121 0.000 2.159 543 M HA -0.153 4.316 4.480 -0.018 0.000 0.263 543 M C 2.384 178.762 176.300 0.130 0.000 1.063 543 M CA 0.974 56.175 55.300 -0.165 0.000 1.110 543 M CB -0.832 31.286 32.600 -0.804 0.000 1.374 543 M HN 0.200 nan 8.290 nan 0.000 0.411 544 L N 0.603 121.907 121.223 0.136 0.000 2.179 544 L HA -0.078 4.251 4.340 -0.018 0.000 0.208 544 L C 1.513 178.587 176.870 0.340 0.000 1.096 544 L CA 1.831 56.847 54.840 0.294 0.000 0.779 544 L CB -0.644 41.558 42.059 0.238 0.000 0.922 544 L HN 0.133 nan 8.230 nan 0.000 0.443 545 D N -0.345 120.206 120.400 0.253 0.000 2.194 545 D HA 0.050 4.679 4.640 -0.018 0.000 0.204 545 D C 1.958 178.393 176.300 0.226 0.000 0.964 545 D CA 1.181 55.346 54.000 0.276 0.000 0.846 545 D CB 0.018 40.922 40.800 0.175 0.000 0.962 545 D HN 0.390 nan 8.370 nan 0.000 0.490 546 A N -0.615 122.322 122.820 0.195 0.000 2.238 546 A HA -0.033 4.276 4.320 -0.018 0.000 0.208 546 A C 1.510 179.203 177.584 0.181 0.000 1.177 546 A CA 0.544 52.679 52.037 0.163 0.000 0.804 546 A CB -0.583 18.499 19.000 0.137 0.000 0.823 546 A HN 0.257 nan 8.150 nan 0.000 0.482 547 H N -0.466 118.682 119.070 0.129 0.000 2.654 547 H HA 0.277 4.822 4.556 -0.019 0.000 0.264 547 H C 0.748 176.083 175.328 0.011 0.000 0.954 547 H CA 0.451 56.560 56.048 0.101 0.000 1.199 547 H CB 0.162 30.028 29.762 0.173 0.000 1.446 547 H HN 0.429 nan 8.280 nan 0.000 0.516 548 R N 0.000 120.556 120.500 0.093 0.000 2.786 548 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 548 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 548 R CB 0.000 29.995 30.300 -0.508 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535