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 1pk5_1_B DATA FIRST_RESID 319 DATA SEQUENCE SIPHLILELL KCEPDEPQVQ AKIMAYLQQE QSNRXXXXXL SAFGLLCKMA DATA SEQUENCE DQTLFSIVEW ARSSIFFREL KVDDQMKLLQ NCWSELLILD HIYRQVAHGK DATA SEQUENCE EGTIFLVTGE HVDYSTIISH TEVAFNNLLS LAQELVVRLR SLQFDQREFV DATA SEQUENCE CLKFLVLFSS DVKNLENLQL VEGVQEQVNA ALLDYTVCNY PQQTEKFGQL DATA SEQUENCE LLRLPELRAI SKQAEDYLYY KHVNGDVPYN NLLIEMLHAK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 319 S C 0.000 174.632 174.600 0.053 0.000 1.055 319 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 319 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 320 I N 3.952 124.553 120.570 0.052 0.000 2.503 320 I HA 0.382 4.561 4.170 0.016 0.000 0.282 320 I C -2.634 173.471 176.117 -0.019 0.000 1.059 320 I CA -1.926 59.447 61.300 0.121 0.000 1.081 320 I CB 2.197 40.244 38.000 0.078 0.000 1.210 320 I HN 0.245 nan 8.210 nan 0.000 0.450 321 P HA 0.040 nan 4.420 nan 0.000 0.267 321 P C 0.342 177.602 177.300 -0.066 0.000 1.200 321 P CA 0.246 63.328 63.100 -0.029 0.000 0.772 321 P CB 0.822 32.545 31.700 0.039 0.000 0.855 322 H N 0.874 119.952 119.070 0.013 0.000 2.390 322 H HA -0.168 4.386 4.556 -0.003 0.000 0.298 322 H C 1.776 177.099 175.328 -0.010 0.000 1.106 322 H CA 1.377 57.427 56.048 0.003 0.000 1.297 322 H CB -0.195 29.570 29.762 0.005 0.000 1.375 322 H HN 0.234 nan 8.280 nan 0.000 0.509 323 L N 0.536 121.820 121.223 0.101 0.000 2.083 323 L HA -0.132 4.217 4.340 0.016 0.000 0.209 323 L C 1.889 178.739 176.870 -0.034 0.000 1.083 323 L CA 1.471 56.335 54.840 0.040 0.000 0.752 323 L CB -0.465 41.602 42.059 0.015 0.000 0.899 323 L HN 0.327 nan 8.230 nan 0.000 0.433 324 I N -1.339 119.200 120.570 -0.052 0.000 2.353 324 I HA -0.285 3.895 4.170 0.016 0.000 0.248 324 I C 2.273 178.334 176.117 -0.093 0.000 1.119 324 I CA 0.963 62.197 61.300 -0.110 0.000 1.417 324 I CB -0.220 37.686 38.000 -0.158 0.000 1.078 324 I HN 0.244 nan 8.210 nan 0.000 0.421 325 L N 0.203 121.395 121.223 -0.051 0.000 2.131 325 L HA -0.181 4.168 4.340 0.016 0.000 0.210 325 L C 2.480 179.337 176.870 -0.021 0.000 1.092 325 L CA 1.045 55.869 54.840 -0.027 0.000 0.759 325 L CB -0.531 41.528 42.059 -0.001 0.000 0.903 325 L HN 0.219 nan 8.230 nan 0.000 0.435 326 E N 0.115 120.297 120.200 -0.030 0.000 2.208 326 E HA -0.084 4.275 4.350 0.016 0.000 0.193 326 E C 2.330 178.864 176.600 -0.110 0.000 0.988 326 E CA 0.826 57.189 56.400 -0.061 0.000 0.828 326 E CB -0.048 29.610 29.700 -0.070 0.000 0.763 326 E HN 0.506 nan 8.360 nan 0.000 0.478 327 L N 0.033 121.162 121.223 -0.156 0.000 2.109 327 L HA -0.080 4.270 4.340 0.016 0.000 0.207 327 L C 2.418 179.301 176.870 0.023 0.000 1.086 327 L CA 0.596 55.312 54.840 -0.206 0.000 0.760 327 L CB -0.381 41.451 42.059 -0.379 0.000 0.910 327 L HN 0.098 nan 8.230 nan 0.000 0.437 328 L N -0.192 121.032 121.223 0.003 0.000 2.141 328 L HA -0.179 4.171 4.340 0.016 0.000 0.209 328 L C 2.460 179.375 176.870 0.075 0.000 1.094 328 L CA 1.217 56.085 54.840 0.047 0.000 0.763 328 L CB -0.378 41.686 42.059 0.009 0.000 0.908 328 L HN 0.173 nan 8.230 nan 0.000 0.437 329 K N -0.826 119.602 120.400 0.047 0.000 2.280 329 K HA -0.113 4.216 4.320 0.016 0.000 0.202 329 K C 1.824 178.476 176.600 0.086 0.000 1.047 329 K CA 0.966 57.283 56.287 0.051 0.000 0.942 329 K CB -0.217 32.293 32.500 0.017 0.000 0.739 329 K HN 0.380 nan 8.250 nan 0.000 0.457 330 C N 1.552 120.934 119.300 0.136 0.000 2.626 330 C HA 0.130 4.600 4.460 0.016 0.000 0.266 330 C C 0.654 175.867 174.990 0.372 0.000 1.317 330 C CA -0.535 58.610 59.018 0.212 0.000 1.716 330 C CB -0.728 27.155 27.740 0.239 0.000 1.819 330 C HN 0.322 nan 8.230 nan 0.000 0.578 331 E N 2.604 122.981 120.200 0.296 0.000 2.418 331 E HA 0.141 4.501 4.350 0.016 0.000 0.261 331 E C -1.957 174.770 176.600 0.211 0.000 1.070 331 E CA -0.394 56.157 56.400 0.252 0.000 0.931 331 E CB 0.301 30.097 29.700 0.159 0.000 0.954 331 E HN 0.373 nan 8.360 nan 0.000 0.439 332 P HA 0.165 nan 4.420 nan 0.000 0.282 332 P C -0.544 176.819 177.300 0.105 0.000 1.259 332 P CA -0.524 62.661 63.100 0.141 0.000 0.826 332 P CB 0.871 32.646 31.700 0.124 0.000 1.064 333 D N 1.351 121.805 120.400 0.090 0.000 2.383 333 D HA 0.006 4.655 4.640 0.016 0.000 0.245 333 D C 1.210 177.550 176.300 0.066 0.000 1.263 333 D CA 0.183 54.227 54.000 0.074 0.000 0.936 333 D CB 0.342 41.179 40.800 0.063 0.000 1.053 333 D HN 0.293 nan 8.370 nan 0.000 0.507 334 E N 2.625 122.867 120.200 0.069 0.000 2.068 334 E HA -0.218 4.141 4.350 0.016 0.000 0.207 334 E C -0.860 175.762 176.600 0.036 0.000 1.032 334 E CA 1.430 57.864 56.400 0.057 0.000 0.839 334 E CB -0.477 29.259 29.700 0.060 0.000 0.758 334 E HN 0.451 nan 8.360 nan 0.000 0.457 335 P HA -0.195 nan 4.420 nan 0.000 0.215 335 P C 1.158 178.474 177.300 0.026 0.000 1.157 335 P CA 1.563 64.676 63.100 0.021 0.000 0.874 335 P CB -0.018 31.696 31.700 0.022 0.000 0.790 336 Q N -0.718 119.103 119.800 0.035 0.000 2.050 336 Q HA -0.121 4.228 4.340 0.016 0.000 0.202 336 Q C 2.103 178.127 176.000 0.040 0.000 0.980 336 Q CA 1.574 57.400 55.803 0.038 0.000 0.840 336 Q CB -0.823 27.943 28.738 0.046 0.000 0.898 336 Q HN 0.107 nan 8.270 nan 0.000 0.424 337 V N 0.761 120.702 119.914 0.045 0.000 2.407 337 V HA -0.299 3.830 4.120 0.016 0.000 0.248 337 V C 2.249 178.361 176.094 0.030 0.000 1.055 337 V CA 2.109 64.436 62.300 0.046 0.000 1.049 337 V CB -0.696 31.159 31.823 0.053 0.000 0.662 337 V HN 0.394 nan 8.190 nan 0.000 0.455 338 Q N 0.043 119.854 119.800 0.018 0.000 2.079 338 Q HA -0.176 4.173 4.340 0.016 0.000 0.200 338 Q C 2.272 178.271 176.000 -0.000 0.000 0.974 338 Q CA 1.851 57.651 55.803 -0.005 0.000 0.840 338 Q CB -0.290 28.437 28.738 -0.019 0.000 0.898 338 Q HN 0.635 nan 8.270 nan 0.000 0.430 339 A N 1.204 124.031 122.820 0.011 0.000 1.930 339 A HA -0.201 4.128 4.320 0.016 0.000 0.217 339 A C 2.023 179.625 177.584 0.030 0.000 1.175 339 A CA 1.591 53.637 52.037 0.016 0.000 0.627 339 A CB -0.560 18.451 19.000 0.020 0.000 0.815 339 A HN 0.366 nan 8.150 nan 0.000 0.443 340 K N -0.077 120.345 120.400 0.037 0.000 2.002 340 K HA -0.105 4.225 4.320 0.016 0.000 0.209 340 K C 1.884 178.526 176.600 0.070 0.000 1.048 340 K CA 1.726 58.043 56.287 0.051 0.000 0.930 340 K CB -0.341 32.185 32.500 0.044 0.000 0.714 340 K HN 0.483 nan 8.250 nan 0.000 0.438 341 I N 0.968 121.568 120.570 0.050 0.000 2.179 341 I HA -0.288 3.891 4.170 0.016 0.000 0.242 341 I C 2.776 178.951 176.117 0.097 0.000 1.088 341 I CA 0.978 62.318 61.300 0.067 0.000 1.357 341 I CB -0.220 37.796 38.000 0.027 0.000 1.051 341 I HN 0.318 nan 8.210 nan 0.000 0.409 342 M N 0.451 120.077 119.600 0.043 0.000 2.159 342 M HA -0.204 4.285 4.480 0.016 0.000 0.263 342 M C 2.508 178.828 176.300 0.034 0.000 1.063 342 M CA 2.070 57.383 55.300 0.021 0.000 1.110 342 M CB -0.634 31.962 32.600 -0.007 0.000 1.374 342 M HN 0.323 nan 8.290 nan 0.000 0.411 343 A N -1.262 121.589 122.820 0.052 0.000 1.930 343 A HA -0.232 4.097 4.320 0.016 0.000 0.217 343 A C 1.952 179.572 177.584 0.059 0.000 1.175 343 A CA 1.255 53.319 52.037 0.045 0.000 0.627 343 A CB -1.095 17.936 19.000 0.052 0.000 0.815 343 A HN 0.579 nan 8.150 nan 0.000 0.443 344 Y N 0.295 120.582 120.300 -0.020 0.000 2.224 344 Y HA -0.108 4.451 4.550 0.016 0.000 0.289 344 Y C 1.892 177.775 175.900 -0.029 0.000 1.146 344 Y CA 1.443 59.528 58.100 -0.024 0.000 1.182 344 Y CB 0.017 38.462 38.460 -0.025 0.000 0.983 344 Y HN 0.173 nan 8.280 nan 0.000 0.524 345 L N -0.180 121.044 121.223 0.001 0.000 2.341 345 L HA -0.105 4.244 4.340 0.016 0.000 0.214 345 L C 1.928 178.735 176.870 -0.105 0.000 1.115 345 L CA 1.214 56.010 54.840 -0.073 0.000 0.820 345 L CB -0.717 41.342 42.059 -0.001 0.000 0.944 345 L HN 0.407 nan 8.230 nan 0.000 0.452 346 Q N -0.788 118.964 119.800 -0.079 0.000 2.204 346 Q HA -0.135 4.215 4.340 0.016 0.000 0.198 346 Q C 2.040 177.983 176.000 -0.095 0.000 0.946 346 Q CA 0.688 56.447 55.803 -0.072 0.000 0.859 346 Q CB 0.158 28.870 28.738 -0.044 0.000 0.946 346 Q HN 0.498 nan 8.270 nan 0.000 0.474 347 Q N 0.500 120.229 119.800 -0.118 0.000 2.124 347 Q HA -0.213 4.136 4.340 0.016 0.000 0.202 347 Q C 1.700 177.593 176.000 -0.179 0.000 0.977 347 Q CA 1.141 56.864 55.803 -0.133 0.000 0.850 347 Q CB 0.171 28.822 28.738 -0.145 0.000 0.901 347 Q HN 0.193 nan 8.270 nan 0.000 0.429 348 E N 0.496 120.538 120.200 -0.263 0.000 2.031 348 E HA -0.217 4.143 4.350 0.016 0.000 0.193 348 E C 1.720 178.225 176.600 -0.159 0.000 0.994 348 E CA 1.312 57.554 56.400 -0.262 0.000 0.800 348 E CB 0.018 29.519 29.700 -0.331 0.000 0.752 348 E HN 0.144 nan 8.360 nan 0.000 0.447 349 Q N -0.690 119.029 119.800 -0.135 0.000 2.369 349 Q HA 0.021 4.370 4.340 0.016 0.000 0.206 349 Q C 1.946 177.899 176.000 -0.078 0.000 0.963 349 Q CA 0.929 56.672 55.803 -0.100 0.000 0.894 349 Q CB -0.084 28.602 28.738 -0.088 0.000 0.965 349 Q HN 0.157 nan 8.270 nan 0.000 0.475 350 S N 0.029 115.681 115.700 -0.078 0.000 2.329 350 S HA -0.037 4.443 4.470 0.016 0.000 0.215 350 S C 1.444 176.011 174.600 -0.054 0.000 1.031 350 S CA 0.796 58.961 58.200 -0.059 0.000 0.985 350 S CB -0.218 62.949 63.200 -0.055 0.000 0.917 350 S HN 0.465 nan 8.310 nan 0.000 0.441 351 N N 1.565 120.228 118.700 -0.062 0.000 2.680 351 N HA 0.035 4.784 4.740 0.016 0.000 0.197 351 N C 0.504 175.989 175.510 -0.041 0.000 1.288 351 N CA 0.474 53.495 53.050 -0.049 0.000 0.924 351 N CB -0.043 38.412 38.487 -0.054 0.000 1.025 351 N HN 0.403 nan 8.380 nan 0.000 0.447 359 S N -0.056 115.608 115.700 -0.061 0.000 2.338 359 S HA 0.253 4.732 4.470 0.016 0.000 0.197 359 S C 1.772 176.344 174.600 -0.047 0.000 0.990 359 S CA 0.493 58.660 58.200 -0.054 0.000 0.920 359 S CB -0.795 62.382 63.200 -0.038 0.000 0.903 359 S HN 0.300 nan 8.310 nan 0.000 0.542 360 A N 1.008 123.823 122.820 -0.008 0.000 1.841 360 A HA 0.140 4.469 4.320 0.016 0.000 0.214 360 A C 2.028 179.608 177.584 -0.006 0.000 1.195 360 A CA 1.374 53.416 52.037 0.007 0.000 0.611 360 A CB -1.090 17.945 19.000 0.058 0.000 0.835 360 A HN 0.411 nan 8.150 nan 0.000 0.443 361 F N 0.492 120.388 119.950 -0.090 0.000 2.219 361 F HA 0.151 4.688 4.527 0.016 0.000 0.294 361 F C 2.429 178.178 175.800 -0.085 0.000 1.086 361 F CA 1.097 59.035 58.000 -0.103 0.000 1.330 361 F CB -0.482 38.462 39.000 -0.092 0.000 1.047 361 F HN 0.233 nan 8.300 nan 0.000 0.495 362 G N -0.296 108.476 108.800 -0.047 0.000 2.534 362 G HA2 -0.150 3.820 3.960 0.016 0.000 0.217 362 G HA3 -0.150 3.820 3.960 0.016 0.000 0.217 362 G C 1.695 176.508 174.900 -0.146 0.000 1.128 362 G CA 0.594 45.632 45.100 -0.104 0.000 0.784 362 G HN 0.361 nan 8.290 nan 0.000 0.542 363 L N -0.240 120.892 121.223 -0.152 0.000 2.095 363 L HA 0.155 4.505 4.340 0.016 0.000 0.204 363 L C 2.617 179.408 176.870 -0.132 0.000 1.080 363 L CA 0.540 55.306 54.840 -0.123 0.000 0.759 363 L CB -0.127 41.868 42.059 -0.108 0.000 0.914 363 L HN 0.157 nan 8.230 nan 0.000 0.439 364 L N -1.919 119.169 121.223 -0.225 0.000 2.395 364 L HA -0.136 4.213 4.340 0.016 0.000 0.218 364 L C 2.373 179.104 176.870 -0.232 0.000 1.130 364 L CA 0.160 54.859 54.840 -0.234 0.000 0.826 364 L CB -0.445 41.420 42.059 -0.324 0.000 0.941 364 L HN 0.377 nan 8.230 nan 0.000 0.451 365 C N 0.063 119.202 119.300 -0.268 0.000 2.486 365 C HA -0.083 4.386 4.460 0.016 0.000 0.279 365 C C 2.746 177.713 174.990 -0.037 0.000 1.302 365 C CA 0.521 59.447 59.018 -0.153 0.000 1.720 365 C CB -0.317 27.360 27.740 -0.105 0.000 2.030 365 C HN 0.410 nan 8.230 nan 0.000 0.490 366 K N 0.326 120.717 120.400 -0.014 0.000 2.148 366 K HA -0.066 4.263 4.320 0.016 0.000 0.204 366 K C 2.038 178.669 176.600 0.053 0.000 1.050 366 K CA 0.990 57.316 56.287 0.064 0.000 0.942 366 K CB -0.221 32.356 32.500 0.129 0.000 0.724 366 K HN 0.487 nan 8.250 nan 0.000 0.446 367 M N -0.007 119.601 119.600 0.014 0.000 2.077 367 M HA -0.156 4.333 4.480 0.016 0.000 0.261 367 M C 2.062 178.375 176.300 0.021 0.000 1.070 367 M CA 1.869 57.178 55.300 0.014 0.000 1.125 367 M CB -0.079 32.511 32.600 -0.016 0.000 1.339 367 M HN 0.203 nan 8.290 nan 0.000 0.409 368 A N -0.174 122.659 122.820 0.021 0.000 1.933 368 A HA -0.228 4.102 4.320 0.016 0.000 0.218 368 A C 1.689 179.315 177.584 0.070 0.000 1.175 368 A CA 2.199 54.272 52.037 0.061 0.000 0.628 368 A CB -1.034 18.013 19.000 0.078 0.000 0.814 368 A HN 0.646 nan 8.150 nan 0.000 0.444 369 D N -0.731 119.693 120.400 0.040 0.000 2.104 369 D HA -0.181 4.468 4.640 0.016 0.000 0.194 369 D C 2.120 178.432 176.300 0.019 0.000 0.994 369 D CA 1.619 55.632 54.000 0.022 0.000 0.830 369 D CB -0.107 40.694 40.800 0.003 0.000 0.959 369 D HN 0.369 nan 8.370 nan 0.000 0.452 370 Q N -0.417 119.370 119.800 -0.022 0.000 2.079 370 Q HA -0.084 4.265 4.340 0.016 0.000 0.200 370 Q C 2.383 178.419 176.000 0.060 0.000 0.974 370 Q CA 1.615 57.390 55.803 -0.048 0.000 0.840 370 Q CB -0.768 27.904 28.738 -0.111 0.000 0.898 370 Q HN 0.380 nan 8.270 nan 0.000 0.430 371 T N 2.301 116.892 114.554 0.062 0.000 2.746 371 T HA -0.112 4.247 4.350 0.016 0.000 0.267 371 T C 1.907 176.673 174.700 0.109 0.000 1.039 371 T CA 0.715 62.865 62.100 0.083 0.000 1.142 371 T CB -0.260 68.659 68.868 0.084 0.000 0.866 371 T HN 0.184 nan 8.240 nan 0.000 0.444 372 L N -0.270 121.029 121.223 0.127 0.000 2.083 372 L HA -0.032 4.317 4.340 0.016 0.000 0.209 372 L C 2.245 179.199 176.870 0.139 0.000 1.083 372 L CA 1.415 56.341 54.840 0.143 0.000 0.752 372 L CB -0.322 41.820 42.059 0.139 0.000 0.899 372 L HN 0.217 nan 8.230 nan 0.000 0.433 373 F N -0.102 119.846 119.950 -0.004 0.000 2.186 373 F HA -0.203 4.334 4.527 0.017 0.000 0.299 373 F C 2.586 178.398 175.800 0.020 0.000 1.090 373 F CA 1.587 59.580 58.000 -0.012 0.000 1.307 373 F CB -0.117 38.850 39.000 -0.055 0.000 1.019 373 F HN -0.017 nan 8.300 nan 0.000 0.489 374 S N 0.514 116.291 115.700 0.128 0.000 2.383 374 S HA -0.134 4.345 4.470 0.016 0.000 0.227 374 S C 2.144 176.785 174.600 0.067 0.000 1.026 374 S CA 1.440 59.686 58.200 0.076 0.000 0.981 374 S CB -0.391 62.865 63.200 0.093 0.000 0.818 374 S HN 0.366 nan 8.310 nan 0.000 0.472 375 I N 0.862 121.477 120.570 0.073 0.000 2.315 375 I HA -0.114 4.065 4.170 0.016 0.000 0.248 375 I C 2.101 178.305 176.117 0.145 0.000 1.117 375 I CA 0.805 62.178 61.300 0.122 0.000 1.404 375 I CB -0.381 37.670 38.000 0.084 0.000 1.071 375 I HN 0.145 nan 8.210 nan 0.000 0.419 376 V N 0.538 120.446 119.914 -0.010 0.000 2.358 376 V HA -0.214 3.915 4.120 0.016 0.000 0.246 376 V C 2.465 178.461 176.094 -0.164 0.000 1.047 376 V CA 1.647 63.883 62.300 -0.107 0.000 1.035 376 V CB -0.547 31.159 31.823 -0.196 0.000 0.658 376 V HN 0.378 nan 8.190 nan 0.000 0.452 377 E N -1.035 119.029 120.200 -0.228 0.000 2.152 377 E HA -0.222 4.137 4.350 0.016 0.000 0.192 377 E C 1.766 178.339 176.600 -0.047 0.000 0.983 377 E CA 1.225 57.513 56.400 -0.187 0.000 0.818 377 E CB -0.283 29.283 29.700 -0.223 0.000 0.758 377 E HN 0.853 nan 8.360 nan 0.000 0.467 378 W N 1.907 123.123 121.300 -0.141 0.000 2.378 378 W HA -0.140 4.528 4.660 0.013 0.000 0.313 378 W C 2.304 178.737 176.519 -0.143 0.000 1.197 378 W CA 2.321 59.602 57.345 -0.108 0.000 1.304 378 W CB -0.536 28.861 29.460 -0.105 0.000 1.148 378 W HN 0.010 nan 8.180 nan 0.000 0.494 379 A N 1.384 123.823 122.820 -0.634 0.000 1.865 379 A HA -0.214 4.115 4.320 0.016 0.000 0.217 379 A C 2.103 179.342 177.584 -0.576 0.000 1.191 379 A CA 2.075 53.378 52.037 -1.224 0.000 0.623 379 A CB -0.936 17.403 19.000 -1.102 0.000 0.826 379 A HN 0.420 nan 8.150 nan 0.000 0.444 380 R N -0.192 120.192 120.500 -0.193 0.000 2.096 380 R HA -0.069 4.281 4.340 0.016 0.000 0.235 380 R C 2.059 178.338 176.300 -0.035 0.000 1.127 380 R CA 1.592 57.718 56.100 0.043 0.000 0.968 380 R CB -0.406 29.895 30.300 0.002 0.000 0.861 380 R HN 0.501 nan 8.270 nan 0.000 0.440 381 S N 0.478 116.105 115.700 -0.121 0.000 2.528 381 S HA -0.004 4.475 4.470 0.016 0.000 0.219 381 S C 0.840 175.366 174.600 -0.124 0.000 0.985 381 S CA -0.155 57.991 58.200 -0.090 0.000 0.914 381 S CB 0.278 63.445 63.200 -0.056 0.000 0.776 381 S HN 0.226 nan 8.310 nan 0.000 0.526 382 S N 1.287 116.840 115.700 -0.245 0.000 2.572 382 S HA 0.205 4.685 4.470 0.016 0.000 0.279 382 S C 1.304 175.862 174.600 -0.070 0.000 1.341 382 S CA -0.533 57.530 58.200 -0.228 0.000 1.043 382 S CB 0.163 63.019 63.200 -0.574 0.000 0.887 382 S HN 0.330 nan 8.310 nan 0.000 0.516 383 I N 3.556 124.053 120.570 -0.122 0.000 2.195 383 I HA -0.264 3.915 4.170 0.016 0.000 0.232 383 I C 1.191 177.063 176.117 -0.408 0.000 0.986 383 I CA 2.289 63.349 61.300 -0.399 0.000 1.283 383 I CB -0.226 37.354 38.000 -0.701 0.000 0.990 383 I HN 0.801 nan 8.210 nan 0.000 0.390 384 F N -1.004 119.091 119.950 0.242 0.000 2.754 384 F HA 0.089 4.622 4.527 0.011 0.000 0.297 384 F C 1.744 177.793 175.800 0.414 0.000 1.122 384 F CA 0.239 58.391 58.000 0.253 0.000 1.400 384 F CB -0.614 38.440 39.000 0.089 0.000 1.117 384 F HN 0.097 nan 8.300 nan 0.000 0.587 385 F N 2.000 122.175 119.950 0.376 0.000 2.206 385 F HA -0.076 4.460 4.527 0.014 0.000 0.298 385 F C 2.584 178.399 175.800 0.025 0.000 1.090 385 F CA 1.188 59.276 58.000 0.146 0.000 1.323 385 F CB -0.291 38.656 39.000 -0.089 0.000 1.028 385 F HN -0.107 nan 8.300 nan 0.000 0.492 386 R N -0.032 120.520 120.500 0.087 0.000 2.152 386 R HA -0.199 4.150 4.340 0.016 0.000 0.232 386 R C 1.793 178.063 176.300 -0.050 0.000 1.117 386 R CA 1.645 57.734 56.100 -0.017 0.000 0.981 386 R CB -1.005 29.291 30.300 -0.007 0.000 0.870 386 R HN 0.286 nan 8.270 nan 0.000 0.451 387 E N 1.470 121.673 120.200 0.004 0.000 2.268 387 E HA -0.010 4.349 4.350 0.016 0.000 0.195 387 E C 0.206 176.781 176.600 -0.042 0.000 0.995 387 E CA 0.507 56.916 56.400 0.014 0.000 0.836 387 E CB 0.021 29.784 29.700 0.104 0.000 0.763 387 E HN 0.369 nan 8.360 nan 0.000 0.491 388 L N 1.355 122.498 121.223 -0.133 0.000 2.418 388 L HA 0.225 4.575 4.340 0.016 0.000 0.265 388 L C 0.631 177.377 176.870 -0.207 0.000 1.143 388 L CA -0.498 54.220 54.840 -0.203 0.000 0.809 388 L CB 0.826 42.653 42.059 -0.387 0.000 1.124 388 L HN -0.063 nan 8.230 nan 0.000 0.456 389 K N 0.842 121.149 120.400 -0.155 0.000 2.185 389 K HA 0.129 4.458 4.320 0.016 0.000 0.271 389 K C 1.046 177.558 176.600 -0.146 0.000 1.013 389 K CA -0.491 55.723 56.287 -0.121 0.000 0.943 389 K CB 1.701 34.155 32.500 -0.077 0.000 0.998 389 K HN 0.344 nan 8.250 nan 0.000 0.468 390 V N 1.749 121.596 119.914 -0.111 0.000 2.357 390 V HA -0.327 3.802 4.120 0.016 0.000 0.257 390 V C 1.784 177.832 176.094 -0.077 0.000 1.082 390 V CA 2.251 64.496 62.300 -0.092 0.000 1.078 390 V CB -0.597 31.194 31.823 -0.053 0.000 0.663 390 V HN 0.828 nan 8.190 nan 0.000 0.455 391 D N -0.383 119.977 120.400 -0.066 0.000 2.117 391 D HA -0.144 4.506 4.640 0.016 0.000 0.198 391 D C 1.842 178.108 176.300 -0.056 0.000 0.982 391 D CA 1.160 55.133 54.000 -0.046 0.000 0.828 391 D CB -0.162 40.618 40.800 -0.035 0.000 0.967 391 D HN 0.406 nan 8.370 nan 0.000 0.464 392 D N -0.258 120.088 120.400 -0.091 0.000 2.144 392 D HA -0.095 4.554 4.640 0.016 0.000 0.200 392 D C 2.078 178.289 176.300 -0.147 0.000 0.978 392 D CA 0.667 54.603 54.000 -0.106 0.000 0.833 392 D CB -0.124 40.599 40.800 -0.128 0.000 0.961 392 D HN 0.401 nan 8.370 nan 0.000 0.470 393 Q N -0.430 119.223 119.800 -0.244 0.000 2.119 393 Q HA -0.075 4.274 4.340 0.016 0.000 0.201 393 Q C 2.238 178.285 176.000 0.079 0.000 0.972 393 Q CA 0.741 56.408 55.803 -0.227 0.000 0.847 393 Q CB -0.040 28.500 28.738 -0.330 0.000 0.903 393 Q HN 0.325 nan 8.270 nan 0.000 0.433 394 M N 0.671 120.279 119.600 0.013 0.000 2.065 394 M HA -0.222 4.267 4.480 0.016 0.000 0.259 394 M C 1.982 178.314 176.300 0.053 0.000 1.069 394 M CA 1.683 57.004 55.300 0.036 0.000 1.110 394 M CB -0.074 32.531 32.600 0.008 0.000 1.328 394 M HN 0.070 nan 8.290 nan 0.000 0.405 395 K N -0.178 120.242 120.400 0.034 0.000 2.057 395 K HA -0.173 4.157 4.320 0.016 0.000 0.207 395 K C 1.810 178.448 176.600 0.063 0.000 1.049 395 K CA 1.079 57.391 56.287 0.042 0.000 0.931 395 K CB -0.252 32.261 32.500 0.022 0.000 0.714 395 K HN 0.171 nan 8.250 nan 0.000 0.440 396 L N 0.986 122.252 121.223 0.072 0.000 2.056 396 L HA -0.111 4.238 4.340 0.016 0.000 0.207 396 L C 2.071 178.994 176.870 0.089 0.000 1.078 396 L CA 1.467 56.355 54.840 0.080 0.000 0.749 396 L CB -0.459 41.675 42.059 0.124 0.000 0.901 396 L HN 0.147 nan 8.230 nan 0.000 0.433 397 L N -1.596 119.704 121.223 0.129 0.000 2.109 397 L HA -0.180 4.169 4.340 0.016 0.000 0.207 397 L C 2.437 179.437 176.870 0.216 0.000 1.086 397 L CA 0.803 55.718 54.840 0.125 0.000 0.760 397 L CB -0.275 41.848 42.059 0.108 0.000 0.910 397 L HN 0.333 nan 8.230 nan 0.000 0.437 398 Q N -0.602 119.308 119.800 0.183 0.000 2.291 398 Q HA -0.175 4.174 4.340 0.016 0.000 0.205 398 Q C 1.831 178.020 176.000 0.315 0.000 0.970 398 Q CA 1.035 56.988 55.803 0.250 0.000 0.876 398 Q CB -0.111 28.704 28.738 0.129 0.000 0.935 398 Q HN 0.471 nan 8.270 nan 0.000 0.455 399 N N 0.129 118.937 118.700 0.179 0.000 2.395 399 N HA -0.075 4.675 4.740 0.016 0.000 0.175 399 N C 1.281 176.809 175.510 0.029 0.000 1.029 399 N CA 1.277 54.386 53.050 0.097 0.000 0.897 399 N CB 0.387 38.910 38.487 0.060 0.000 0.991 399 N HN 0.400 nan 8.380 nan 0.000 0.441 400 C N -0.161 119.164 119.300 0.043 0.000 3.525 400 C HA 0.408 4.878 4.460 0.016 0.000 0.289 400 C C 2.433 177.392 174.990 -0.053 0.000 1.496 400 C CA -0.948 58.043 59.018 -0.045 0.000 1.804 400 C CB -1.777 25.950 27.740 -0.021 0.000 2.708 400 C HN 0.532 nan 8.230 nan 0.000 0.642 401 W N 2.135 123.430 121.300 -0.008 0.000 2.318 401 W HA -0.161 4.508 4.660 0.015 0.000 0.313 401 W C 2.137 178.662 176.519 0.009 0.000 1.221 401 W CA 1.605 58.948 57.345 -0.003 0.000 1.266 401 W CB -1.662 27.800 29.460 0.003 0.000 1.150 401 W HN 0.469 nan 8.180 nan 0.000 0.496 402 S N 1.335 116.342 115.700 -1.155 0.000 2.368 402 S HA -0.240 4.239 4.470 0.016 0.000 0.225 402 S C 1.770 176.126 174.600 -0.406 0.000 1.030 402 S CA 1.975 59.526 58.200 -1.081 0.000 0.999 402 S CB -0.463 61.913 63.200 -1.373 0.000 0.844 402 S HN 0.430 nan 8.310 nan 0.000 0.459 403 E N 0.643 120.660 120.200 -0.306 0.000 2.077 403 E HA -0.096 4.264 4.350 0.016 0.000 0.193 403 E C 2.177 178.738 176.600 -0.065 0.000 0.989 403 E CA 1.410 57.723 56.400 -0.145 0.000 0.800 403 E CB -0.311 29.322 29.700 -0.111 0.000 0.746 403 E HN 0.501 nan 8.360 nan 0.000 0.452 404 L N 0.763 121.954 121.223 -0.052 0.000 2.083 404 L HA -0.177 4.173 4.340 0.016 0.000 0.209 404 L C 2.535 179.422 176.870 0.028 0.000 1.083 404 L CA 0.687 55.514 54.840 -0.021 0.000 0.752 404 L CB -0.281 41.766 42.059 -0.019 0.000 0.899 404 L HN 0.194 nan 8.230 nan 0.000 0.433 405 L N -0.282 120.969 121.223 0.048 0.000 2.017 405 L HA -0.250 4.100 4.340 0.016 0.000 0.208 405 L C 2.444 179.380 176.870 0.110 0.000 1.073 405 L CA 1.540 56.440 54.840 0.099 0.000 0.745 405 L CB -0.107 42.031 42.059 0.131 0.000 0.894 405 L HN 0.225 nan 8.230 nan 0.000 0.432 406 I N -0.986 119.623 120.570 0.065 0.000 2.353 406 I HA -0.278 3.901 4.170 0.016 0.000 0.248 406 I C 2.340 178.558 176.117 0.167 0.000 1.119 406 I CA 0.640 62.003 61.300 0.106 0.000 1.417 406 I CB -0.129 37.888 38.000 0.029 0.000 1.078 406 I HN 0.255 nan 8.210 nan 0.000 0.421 407 L N 1.023 122.327 121.223 0.135 0.000 2.141 407 L HA -0.218 4.132 4.340 0.016 0.000 0.209 407 L C 1.823 178.885 176.870 0.320 0.000 1.094 407 L CA 1.979 56.941 54.840 0.204 0.000 0.763 407 L CB -0.637 41.519 42.059 0.161 0.000 0.908 407 L HN 0.164 nan 8.230 nan 0.000 0.437 408 D N -1.877 118.682 120.400 0.265 0.000 2.117 408 D HA -0.261 4.388 4.640 0.016 0.000 0.198 408 D C 2.159 178.588 176.300 0.215 0.000 0.982 408 D CA 1.304 55.472 54.000 0.279 0.000 0.828 408 D CB 0.027 40.936 40.800 0.181 0.000 0.967 408 D HN 0.625 nan 8.370 nan 0.000 0.464 409 H N -0.136 119.010 119.070 0.128 0.000 2.353 409 H HA -0.005 4.560 4.556 0.016 0.000 0.300 409 H C 1.979 177.366 175.328 0.099 0.000 1.090 409 H CA 1.673 57.784 56.048 0.104 0.000 1.327 409 H CB -0.282 29.533 29.762 0.088 0.000 1.383 409 H HN 0.192 nan 8.280 nan 0.000 0.508 410 I N -0.511 120.070 120.570 0.018 0.000 2.179 410 I HA -0.298 3.881 4.170 0.016 0.000 0.242 410 I C 2.048 178.152 176.117 -0.020 0.000 1.088 410 I CA 1.631 62.916 61.300 -0.025 0.000 1.357 410 I CB -0.434 37.627 38.000 0.102 0.000 1.051 410 I HN 0.332 nan 8.210 nan 0.000 0.409 411 Y N 1.506 121.763 120.300 -0.072 0.000 2.242 411 Y HA -0.231 4.329 4.550 0.017 0.000 0.291 411 Y C 2.794 178.531 175.900 -0.271 0.000 1.137 411 Y CA 1.384 59.344 58.100 -0.233 0.000 1.181 411 Y CB -0.146 37.844 38.460 -0.783 0.000 0.989 411 Y HN -0.041 nan 8.280 nan 0.000 0.527 412 R N -0.021 120.334 120.500 -0.242 0.000 2.103 412 R HA -0.213 4.137 4.340 0.016 0.000 0.242 412 R C 1.964 178.141 176.300 -0.205 0.000 1.142 412 R CA 1.952 57.962 56.100 -0.150 0.000 0.960 412 R CB -0.063 30.273 30.300 0.060 0.000 0.858 412 R HN 0.409 nan 8.270 nan 0.000 0.439 413 Q N -0.346 119.313 119.800 -0.235 0.000 2.172 413 Q HA -0.054 4.295 4.340 0.016 0.000 0.200 413 Q C 2.194 178.053 176.000 -0.236 0.000 0.964 413 Q CA 0.952 56.647 55.803 -0.180 0.000 0.855 413 Q CB -0.120 28.511 28.738 -0.178 0.000 0.918 413 Q HN 0.246 nan 8.270 nan 0.000 0.444 414 V N 1.121 120.842 119.914 -0.321 0.000 2.323 414 V HA -0.148 3.981 4.120 0.016 0.000 0.244 414 V C 2.304 178.102 176.094 -0.494 0.000 1.041 414 V CA 1.717 63.825 62.300 -0.320 0.000 1.025 414 V CB -0.951 30.749 31.823 -0.204 0.000 0.656 414 V HN 0.311 nan 8.190 nan 0.000 0.451 415 A N -1.038 121.259 122.820 -0.870 0.000 1.872 415 A HA -0.147 4.182 4.320 0.016 0.000 0.214 415 A C 1.932 178.976 177.584 -0.900 0.000 1.187 415 A CA 1.510 52.951 52.037 -0.995 0.000 0.614 415 A CB -0.408 17.723 19.000 -1.448 0.000 0.826 415 A HN 0.699 nan 8.150 nan 0.000 0.442 416 H N -1.457 117.323 119.070 -0.483 0.000 3.058 416 H HA 0.242 4.807 4.556 0.016 0.000 0.266 416 H C 1.194 176.217 175.328 -0.508 0.000 1.135 416 H CA 0.296 56.000 56.048 -0.575 0.000 1.174 416 H CB 0.006 29.195 29.762 -0.955 0.000 1.581 416 H HN 0.456 nan 8.280 nan 0.000 0.553 417 G N 1.134 109.806 108.800 -0.213 0.000 2.510 417 G HA2 0.495 4.464 3.960 0.016 0.000 0.280 417 G HA3 0.495 4.464 3.960 0.016 0.000 0.280 417 G C 0.017 174.896 174.900 -0.035 0.000 1.386 417 G CA -0.402 44.681 45.100 -0.028 0.000 1.047 417 G HN 0.164 nan 8.290 nan 0.000 0.527 418 K N -2.077 118.319 120.400 -0.006 0.000 2.544 418 K HA 0.228 4.557 4.320 0.016 0.000 0.282 418 K C 0.706 177.277 176.600 -0.047 0.000 1.020 418 K CA -0.680 55.582 56.287 -0.041 0.000 0.830 418 K CB 0.877 33.339 32.500 -0.064 0.000 1.521 418 K HN 0.475 nan 8.250 nan 0.000 0.376 419 E N 0.723 120.888 120.200 -0.058 0.000 2.005 419 E HA -0.067 4.292 4.350 0.016 0.000 0.191 419 E C 1.623 178.181 176.600 -0.071 0.000 0.987 419 E CA 1.333 57.692 56.400 -0.068 0.000 0.814 419 E CB -0.275 29.392 29.700 -0.057 0.000 0.772 419 E HN 0.741 nan 8.360 nan 0.000 0.453 420 G N 0.524 109.303 108.800 -0.036 0.000 3.042 420 G HA2 -0.001 3.969 3.960 0.016 0.000 0.212 420 G HA3 -0.001 3.969 3.960 0.016 0.000 0.212 420 G C 0.294 175.246 174.900 0.086 0.000 1.166 420 G CA 0.244 45.350 45.100 0.010 0.000 0.767 420 G HN 0.191 nan 8.290 nan 0.000 0.546 421 T N 0.066 114.661 114.554 0.068 0.000 2.942 421 T HA 0.630 4.990 4.350 0.016 0.000 0.289 421 T C -1.230 173.618 174.700 0.246 0.000 1.044 421 T CA -0.650 61.543 62.100 0.155 0.000 1.023 421 T CB 1.326 70.222 68.868 0.047 0.000 1.123 421 T HN -0.187 nan 8.240 nan 0.000 0.512 422 I N 3.218 123.981 120.570 0.322 0.000 2.406 422 I HA 0.396 4.576 4.170 0.016 0.000 0.290 422 I C -0.746 175.595 176.117 0.373 0.000 0.999 422 I CA -0.854 60.647 61.300 0.334 0.000 1.124 422 I CB 1.293 39.499 38.000 0.344 0.000 1.289 422 I HN 0.647 nan 8.210 nan 0.000 0.441 423 F N 7.062 127.098 119.950 0.144 0.000 2.411 423 F HA 0.473 5.010 4.527 0.016 0.000 0.350 423 F C -0.284 175.522 175.800 0.010 0.000 1.114 423 F CA -0.301 57.686 58.000 -0.021 0.000 1.135 423 F CB 0.713 39.634 39.000 -0.132 0.000 1.120 423 F HN 0.244 nan 8.300 nan 0.000 0.495 424 L N 6.474 127.428 121.223 -0.448 0.000 2.375 424 L HA 0.295 4.644 4.340 0.016 0.000 0.268 424 L C 1.268 177.874 176.870 -0.440 0.000 1.058 424 L CA -0.747 53.927 54.840 -0.276 0.000 0.803 424 L CB 1.389 43.338 42.059 -0.183 0.000 1.212 424 L HN 0.520 nan 8.230 nan 0.000 0.451 425 V N 1.042 120.851 119.914 -0.175 0.000 2.688 425 V HA -0.235 3.894 4.120 0.016 0.000 0.256 425 V C 2.213 178.199 176.094 -0.180 0.000 1.084 425 V CA 2.514 64.737 62.300 -0.128 0.000 1.103 425 V CB -0.382 31.432 31.823 -0.016 0.000 0.688 425 V HN 1.081 nan 8.190 nan 0.000 0.480 426 T N -2.852 111.578 114.554 -0.207 0.000 3.160 426 T HA 0.236 4.595 4.350 0.016 0.000 0.257 426 T C 1.571 176.122 174.700 -0.248 0.000 1.147 426 T CA 0.896 62.895 62.100 -0.168 0.000 1.064 426 T CB 0.144 68.939 68.868 -0.122 0.000 0.949 426 T HN 1.282 nan 8.240 nan 0.000 0.526 427 G N 0.861 109.366 108.800 -0.493 0.000 2.176 427 G HA2 -0.233 3.737 3.960 0.016 0.000 0.253 427 G HA3 -0.233 3.737 3.960 0.016 0.000 0.253 427 G C -0.200 174.357 174.900 -0.571 0.000 0.979 427 G CA 0.018 44.764 45.100 -0.589 0.000 0.641 427 G HN 0.647 nan 8.290 nan 0.000 0.530 428 E N 0.012 119.933 120.200 -0.466 0.000 2.366 428 E HA 0.415 4.774 4.350 0.016 0.000 0.266 428 E C -0.053 176.403 176.600 -0.239 0.000 1.051 428 E CA -0.531 55.725 56.400 -0.241 0.000 0.884 428 E CB 0.487 30.104 29.700 -0.138 0.000 1.006 428 E HN 0.253 nan 8.360 nan 0.000 0.417 429 H N 1.783 120.845 119.070 -0.014 0.000 2.412 429 H HA 0.196 4.761 4.556 0.015 0.000 0.239 429 H C -1.001 174.377 175.328 0.082 0.000 1.388 429 H CA -0.429 55.681 56.048 0.103 0.000 1.148 429 H CB -0.434 29.434 29.762 0.177 0.000 1.637 429 H HN 0.148 nan 8.280 nan 0.000 0.542 430 V N 1.371 121.399 119.914 0.190 0.000 2.599 430 V HA -0.102 4.027 4.120 0.016 0.000 0.300 430 V C 0.934 177.121 176.094 0.155 0.000 1.034 430 V CA 0.010 62.389 62.300 0.131 0.000 1.115 430 V CB 0.468 32.341 31.823 0.083 0.000 0.934 430 V HN 0.485 nan 8.190 nan 0.000 0.485 431 D N 1.864 122.333 120.400 0.115 0.000 2.423 431 D HA 0.045 4.694 4.640 0.016 0.000 0.238 431 D C 0.468 176.867 176.300 0.166 0.000 1.142 431 D CA 0.230 54.306 54.000 0.128 0.000 0.884 431 D CB 0.477 41.332 40.800 0.092 0.000 1.199 431 D HN 0.602 nan 8.370 nan 0.000 0.438 432 Y N 1.559 121.901 120.300 0.071 0.000 2.286 432 Y HA -0.143 4.417 4.550 0.016 0.000 0.293 432 Y C 2.372 178.315 175.900 0.073 0.000 1.124 432 Y CA 1.626 59.771 58.100 0.075 0.000 1.178 432 Y CB -0.174 38.319 38.460 0.056 0.000 1.010 432 Y HN 0.519 nan 8.280 nan 0.000 0.536 433 S N -1.053 114.769 115.700 0.203 0.000 2.383 433 S HA -0.245 4.235 4.470 0.016 0.000 0.229 433 S C 1.979 176.623 174.600 0.073 0.000 1.030 433 S CA 1.875 60.151 58.200 0.127 0.000 1.002 433 S CB -1.471 61.800 63.200 0.118 0.000 0.829 433 S HN 0.639 nan 8.310 nan 0.000 0.467 434 T N 1.164 115.774 114.554 0.095 0.000 2.698 434 T HA 0.139 4.499 4.350 0.016 0.000 0.260 434 T C 1.916 176.720 174.700 0.173 0.000 1.044 434 T CA 1.058 63.256 62.100 0.164 0.000 1.149 434 T CB -0.935 68.004 68.868 0.119 0.000 0.864 434 T HN 0.392 nan 8.240 nan 0.000 0.419 435 I N 0.945 121.553 120.570 0.062 0.000 2.248 435 I HA -0.134 4.045 4.170 0.016 0.000 0.248 435 I C 2.391 178.509 176.117 0.001 0.000 1.107 435 I CA 1.093 62.422 61.300 0.048 0.000 1.373 435 I CB -0.392 37.616 38.000 0.014 0.000 1.055 435 I HN 0.222 nan 8.210 nan 0.000 0.418 436 I N 0.087 120.570 120.570 -0.145 0.000 2.493 436 I HA -0.192 3.987 4.170 0.016 0.000 0.254 436 I C 2.524 178.618 176.117 -0.039 0.000 1.160 436 I CA 1.343 62.551 61.300 -0.153 0.000 1.445 436 I CB -0.878 36.974 38.000 -0.245 0.000 1.086 436 I HN 0.176 nan 8.210 nan 0.000 0.433 437 S N -0.291 115.402 115.700 -0.011 0.000 2.336 437 S HA -0.111 4.369 4.470 0.016 0.000 0.216 437 S C 1.625 176.152 174.600 -0.121 0.000 1.032 437 S CA 0.729 58.888 58.200 -0.068 0.000 0.973 437 S CB -0.387 62.751 63.200 -0.103 0.000 0.888 437 S HN 0.480 nan 8.310 nan 0.000 0.455 438 H N 1.797 120.874 119.070 0.012 0.000 2.566 438 H HA 0.147 4.712 4.556 0.016 0.000 0.277 438 H C 0.864 176.215 175.328 0.039 0.000 1.046 438 H CA 0.883 56.944 56.048 0.022 0.000 1.172 438 H CB -0.352 29.422 29.762 0.019 0.000 1.319 438 H HN 0.435 nan 8.280 nan 0.000 0.621 439 T N -3.353 111.263 114.554 0.104 0.000 2.696 439 T HA 0.482 4.842 4.350 0.016 0.000 0.291 439 T C -0.029 174.727 174.700 0.094 0.000 1.095 439 T CA -1.206 60.965 62.100 0.118 0.000 1.026 439 T CB 2.381 71.361 68.868 0.186 0.000 1.390 439 T HN 0.111 nan 8.240 nan 0.000 0.513 440 E N 0.319 120.589 120.200 0.117 0.000 3.466 440 E HA 0.569 4.929 4.350 0.016 0.000 0.265 440 E C 1.628 178.292 176.600 0.107 0.000 1.291 440 E CA -0.521 55.935 56.400 0.094 0.000 1.226 440 E CB -0.479 29.272 29.700 0.086 0.000 1.404 440 E HN 0.455 nan 8.360 nan 0.000 0.697 441 V N 0.161 120.130 119.914 0.092 0.000 2.231 441 V HA -0.242 3.887 4.120 0.016 0.000 0.239 441 V C 1.805 177.916 176.094 0.029 0.000 1.035 441 V CA 2.963 65.300 62.300 0.062 0.000 0.989 441 V CB -1.004 30.860 31.823 0.067 0.000 0.636 441 V HN 0.710 nan 8.190 nan 0.000 0.457 442 A N -1.855 120.993 122.820 0.046 0.000 2.239 442 A HA -0.011 4.318 4.320 0.016 0.000 0.209 442 A C 1.876 179.260 177.584 -0.332 0.000 1.171 442 A CA 1.467 53.464 52.037 -0.067 0.000 0.768 442 A CB -0.799 18.247 19.000 0.076 0.000 0.790 442 A HN 0.807 nan 8.150 nan 0.000 0.478 443 F N 0.710 120.406 119.950 -0.425 0.000 2.387 443 F HA 0.047 4.584 4.527 0.016 0.000 0.294 443 F C 1.692 177.364 175.800 -0.212 0.000 1.093 443 F CA 1.030 58.746 58.000 -0.472 0.000 1.420 443 F CB 0.018 38.883 39.000 -0.225 0.000 1.086 443 F HN 0.186 nan 8.300 nan 0.000 0.531 444 N N 0.725 119.313 118.700 -0.186 0.000 2.270 444 N HA -0.141 4.609 4.740 0.016 0.000 0.181 444 N C 1.395 176.791 175.510 -0.189 0.000 1.016 444 N CA 0.971 53.907 53.050 -0.191 0.000 0.870 444 N CB -0.620 37.829 38.487 -0.064 0.000 0.979 444 N HN 0.323 nan 8.380 nan 0.000 0.431 445 N N 1.407 120.009 118.700 -0.164 0.000 2.043 445 N HA -0.092 4.658 4.740 0.016 0.000 0.193 445 N C 1.968 177.384 175.510 -0.156 0.000 1.037 445 N CA 0.707 53.686 53.050 -0.119 0.000 0.851 445 N CB -0.594 37.839 38.487 -0.090 0.000 1.027 445 N HN 0.228 nan 8.380 nan 0.000 0.422 446 L N 0.574 121.644 121.223 -0.254 0.000 1.970 446 L HA -0.175 4.175 4.340 0.016 0.000 0.212 446 L C 2.387 179.105 176.870 -0.254 0.000 1.071 446 L CA 0.804 55.490 54.840 -0.257 0.000 0.751 446 L CB -0.614 41.237 42.059 -0.347 0.000 0.889 446 L HN 0.100 nan 8.230 nan 0.000 0.432 447 L N -0.629 120.341 121.223 -0.421 0.000 2.137 447 L HA -0.275 4.074 4.340 0.016 0.000 0.213 447 L C 2.527 179.392 176.870 -0.009 0.000 1.085 447 L CA 1.788 56.469 54.840 -0.265 0.000 0.760 447 L CB -0.429 41.407 42.059 -0.372 0.000 0.893 447 L HN 0.154 nan 8.230 nan 0.000 0.434 448 S N -1.297 114.393 115.700 -0.016 0.000 2.388 448 S HA 0.020 4.499 4.470 0.016 0.000 0.223 448 S C 1.815 176.417 174.600 0.004 0.000 1.034 448 S CA 0.814 59.043 58.200 0.049 0.000 0.963 448 S CB -0.176 63.051 63.200 0.045 0.000 0.827 448 S HN 0.409 nan 8.310 nan 0.000 0.481 449 L N 1.210 122.416 121.223 -0.028 0.000 2.131 449 L HA -0.106 4.243 4.340 0.016 0.000 0.210 449 L C 2.614 179.476 176.870 -0.013 0.000 1.092 449 L CA 1.133 55.957 54.840 -0.027 0.000 0.759 449 L CB -0.551 41.485 42.059 -0.039 0.000 0.903 449 L HN 0.311 nan 8.230 nan 0.000 0.435 450 A N -0.833 121.989 122.820 0.003 0.000 1.970 450 A HA -0.187 4.143 4.320 0.016 0.000 0.216 450 A C 2.206 179.819 177.584 0.048 0.000 1.170 450 A CA 1.015 53.081 52.037 0.049 0.000 0.645 450 A CB -0.279 18.791 19.000 0.118 0.000 0.816 450 A HN 0.306 nan 8.150 nan 0.000 0.447 451 Q N 0.196 120.021 119.800 0.041 0.000 2.224 451 Q HA -0.094 4.255 4.340 0.016 0.000 0.203 451 Q C 1.758 177.735 176.000 -0.039 0.000 0.970 451 Q CA 1.670 57.471 55.803 -0.002 0.000 0.865 451 Q CB -0.221 28.497 28.738 -0.034 0.000 0.922 451 Q HN 0.781 nan 8.270 nan 0.000 0.445 452 E N -0.671 119.510 120.200 -0.031 0.000 2.031 452 E HA -0.184 4.175 4.350 0.016 0.000 0.193 452 E C 1.707 178.279 176.600 -0.046 0.000 0.994 452 E CA 1.148 57.523 56.400 -0.041 0.000 0.800 452 E CB -0.090 29.589 29.700 -0.034 0.000 0.752 452 E HN 0.215 nan 8.360 nan 0.000 0.447 453 L N 0.569 121.768 121.223 -0.041 0.000 2.079 453 L HA -0.198 4.151 4.340 0.016 0.000 0.210 453 L C 2.365 179.199 176.870 -0.060 0.000 1.081 453 L CA 1.167 55.973 54.840 -0.056 0.000 0.752 453 L CB -0.692 41.339 42.059 -0.048 0.000 0.896 453 L HN 0.028 nan 8.230 nan 0.000 0.433 454 V N -1.235 118.654 119.914 -0.042 0.000 2.287 454 V HA -0.306 3.823 4.120 0.016 0.000 0.248 454 V C 2.420 178.483 176.094 -0.053 0.000 1.053 454 V CA 1.745 64.017 62.300 -0.046 0.000 1.027 454 V CB -0.499 31.290 31.823 -0.057 0.000 0.646 454 V HN 0.247 nan 8.190 nan 0.000 0.447 455 V N 0.185 120.064 119.914 -0.059 0.000 2.295 455 V HA -0.286 3.843 4.120 0.016 0.000 0.246 455 V C 2.603 178.665 176.094 -0.053 0.000 1.049 455 V CA 2.466 64.731 62.300 -0.058 0.000 1.024 455 V CB -0.814 30.971 31.823 -0.062 0.000 0.648 455 V HN 0.564 nan 8.190 nan 0.000 0.447 456 R N 0.219 120.683 120.500 -0.060 0.000 2.080 456 R HA -0.158 4.191 4.340 0.016 0.000 0.236 456 R C 2.068 178.321 176.300 -0.078 0.000 1.137 456 R CA 1.905 57.964 56.100 -0.068 0.000 0.943 456 R CB -0.801 29.451 30.300 -0.080 0.000 0.846 456 R HN 0.296 nan 8.270 nan 0.000 0.431 457 L N 0.842 122.006 121.223 -0.099 0.000 2.083 457 L HA -0.070 4.279 4.340 0.016 0.000 0.209 457 L C 2.519 179.397 176.870 0.014 0.000 1.083 457 L CA 1.913 56.689 54.840 -0.107 0.000 0.752 457 L CB -1.218 40.753 42.059 -0.146 0.000 0.899 457 L HN 0.286 nan 8.230 nan 0.000 0.433 458 R N 0.145 120.647 120.500 0.002 0.000 2.081 458 R HA -0.152 4.197 4.340 0.016 0.000 0.235 458 R C 2.588 178.887 176.300 -0.002 0.000 1.131 458 R CA 1.728 57.829 56.100 0.003 0.000 0.960 458 R CB -0.312 29.969 30.300 -0.031 0.000 0.856 458 R HN 0.464 nan 8.270 nan 0.000 0.436 459 S N -0.376 115.314 115.700 -0.018 0.000 2.447 459 S HA -0.067 4.413 4.470 0.016 0.000 0.233 459 S C 1.740 176.333 174.600 -0.013 0.000 1.006 459 S CA 0.923 59.112 58.200 -0.017 0.000 0.957 459 S CB -0.199 62.985 63.200 -0.025 0.000 0.773 459 S HN 0.413 nan 8.310 nan 0.000 0.507 460 L N 0.514 121.727 121.223 -0.017 0.000 2.591 460 L HA 0.234 4.584 4.340 0.016 0.000 0.228 460 L C 0.790 177.634 176.870 -0.043 0.000 1.133 460 L CA 0.203 55.025 54.840 -0.030 0.000 0.880 460 L CB -0.467 41.562 42.059 -0.050 0.000 1.033 460 L HN 0.368 nan 8.230 nan 0.000 0.450 461 Q N -1.175 118.626 119.800 0.003 0.000 2.503 461 Q HA -0.251 4.098 4.340 0.016 0.000 0.267 461 Q C 0.040 176.050 176.000 0.018 0.000 1.030 461 Q CA 0.312 56.116 55.803 0.002 0.000 1.041 461 Q CB -2.215 26.507 28.738 -0.027 0.000 1.406 461 Q HN 0.315 nan 8.270 nan 0.000 0.524 462 F N 3.586 123.491 119.950 -0.076 0.000 2.477 462 F HA -0.011 4.525 4.527 0.015 0.000 0.392 462 F C 0.878 176.739 175.800 0.103 0.000 1.028 462 F CA 0.556 58.557 58.000 0.001 0.000 1.069 462 F CB 0.183 39.212 39.000 0.049 0.000 0.970 462 F HN 0.201 nan 8.300 nan 0.000 0.540 463 D N 2.990 123.340 120.400 -0.083 0.000 2.487 463 D HA 0.136 4.785 4.640 0.016 0.000 0.262 463 D C 0.951 177.103 176.300 -0.246 0.000 1.130 463 D CA -0.497 53.475 54.000 -0.047 0.000 1.038 463 D CB 0.272 41.173 40.800 0.168 0.000 1.142 463 D HN 0.559 nan 8.370 nan 0.000 0.575 464 Q N -0.844 118.897 119.800 -0.098 0.000 2.170 464 Q HA -0.192 4.157 4.340 0.016 0.000 0.203 464 Q C 1.652 177.537 176.000 -0.192 0.000 0.976 464 Q CA 1.301 56.990 55.803 -0.190 0.000 0.858 464 Q CB 0.061 28.784 28.738 -0.025 0.000 0.907 464 Q HN 0.365 nan 8.270 nan 0.000 0.433 465 R N 0.334 120.722 120.500 -0.187 0.000 2.115 465 R HA -0.086 4.263 4.340 0.016 0.000 0.230 465 R C 1.889 178.008 176.300 -0.301 0.000 1.111 465 R CA 1.584 57.485 56.100 -0.332 0.000 0.976 465 R CB -0.018 29.853 30.300 -0.716 0.000 0.870 465 R HN 0.407 nan 8.270 nan 0.000 0.445 466 E N -0.546 119.536 120.200 -0.196 0.000 2.216 466 E HA -0.110 4.250 4.350 0.016 0.000 0.192 466 E C 1.293 177.915 176.600 0.038 0.000 0.988 466 E CA 0.537 56.946 56.400 0.015 0.000 0.834 466 E CB -0.105 29.740 29.700 0.241 0.000 0.772 466 E HN 0.235 nan 8.360 nan 0.000 0.479 467 F N 2.002 121.627 119.950 -0.541 0.000 2.113 467 F HA -0.191 4.345 4.527 0.014 0.000 0.297 467 F C 2.180 177.864 175.800 -0.192 0.000 1.103 467 F CA 1.418 59.106 58.000 -0.519 0.000 1.248 467 F CB -0.505 37.749 39.000 -1.244 0.000 0.999 467 F HN -0.091 nan 8.300 nan 0.000 0.475 468 V N -1.457 118.243 119.914 -0.356 0.000 2.490 468 V HA -0.246 3.883 4.120 0.016 0.000 0.250 468 V C 2.374 178.495 176.094 0.045 0.000 1.061 468 V CA 1.749 63.908 62.300 -0.235 0.000 1.064 468 V CB -1.957 29.850 31.823 -0.025 0.000 0.670 468 V HN 0.515 nan 8.190 nan 0.000 0.461 469 C N -0.149 119.157 119.300 0.011 0.000 2.432 469 C HA -0.003 4.466 4.460 0.016 0.000 0.277 469 C C 2.652 177.730 174.990 0.148 0.000 1.249 469 C CA 1.134 60.209 59.018 0.095 0.000 1.725 469 C CB -1.235 26.551 27.740 0.078 0.000 2.028 469 C HN 0.578 nan 8.230 nan 0.000 0.477 470 L N 1.005 122.295 121.223 0.111 0.000 2.046 470 L HA -0.117 4.232 4.340 0.016 0.000 0.208 470 L C 2.440 179.336 176.870 0.043 0.000 1.077 470 L CA 1.744 56.645 54.840 0.103 0.000 0.747 470 L CB -0.724 41.443 42.059 0.180 0.000 0.896 470 L HN 0.307 nan 8.230 nan 0.000 0.432 471 K N -1.685 118.655 120.400 -0.099 0.000 2.063 471 K HA -0.187 4.142 4.320 0.016 0.000 0.208 471 K C 2.021 178.647 176.600 0.044 0.000 1.048 471 K CA 1.578 57.754 56.287 -0.186 0.000 0.928 471 K CB -0.204 31.962 32.500 -0.557 0.000 0.713 471 K HN 0.134 nan 8.250 nan 0.000 0.442 472 F N 0.070 120.115 119.950 0.158 0.000 2.293 472 F HA -0.098 4.443 4.527 0.023 0.000 0.297 472 F C 1.836 177.828 175.800 0.320 0.000 1.089 472 F CA 0.429 58.624 58.000 0.325 0.000 1.377 472 F CB -0.099 39.047 39.000 0.244 0.000 1.051 472 F HN -0.042 nan 8.300 nan 0.000 0.511 473 L N -0.559 120.862 121.223 0.331 0.000 2.083 473 L HA -0.141 4.208 4.340 0.016 0.000 0.209 473 L C 2.317 179.300 176.870 0.187 0.000 1.083 473 L CA 1.230 56.209 54.840 0.232 0.000 0.752 473 L CB -1.069 41.077 42.059 0.144 0.000 0.899 473 L HN -0.039 nan 8.230 nan 0.000 0.433 474 V N -1.069 118.924 119.914 0.131 0.000 2.379 474 V HA -0.220 3.909 4.120 0.016 0.000 0.245 474 V C 2.346 178.475 176.094 0.058 0.000 1.044 474 V CA 1.207 63.546 62.300 0.065 0.000 1.036 474 V CB -0.390 31.441 31.823 0.013 0.000 0.664 474 V HN 0.339 nan 8.190 nan 0.000 0.453 475 L N -0.611 120.646 121.223 0.057 0.000 2.056 475 L HA 0.021 4.370 4.340 0.016 0.000 0.207 475 L C 0.998 177.813 176.870 -0.092 0.000 1.078 475 L CA 1.764 56.552 54.840 -0.087 0.000 0.749 475 L CB -0.443 41.450 42.059 -0.276 0.000 0.901 475 L HN 0.256 nan 8.230 nan 0.000 0.433 476 F N 0.568 120.581 119.950 0.106 0.000 2.541 476 F HA 0.286 4.825 4.527 0.021 0.000 0.351 476 F C 0.691 176.550 175.800 0.099 0.000 1.209 476 F CA -0.349 57.735 58.000 0.140 0.000 1.277 476 F CB -0.427 38.681 39.000 0.180 0.000 1.632 476 F HN -0.152 nan 8.300 nan 0.000 0.619 477 S N 0.391 116.192 115.700 0.167 0.000 2.411 477 S HA 0.070 4.549 4.470 0.016 0.000 0.294 477 S C 0.968 175.636 174.600 0.113 0.000 1.115 477 S CA -0.655 57.618 58.200 0.122 0.000 1.071 477 S CB 0.741 63.984 63.200 0.071 0.000 0.967 477 S HN 0.583 nan 8.310 nan 0.000 0.488 478 S N 1.267 117.035 115.700 0.114 0.000 2.881 478 S HA -0.027 4.452 4.470 0.016 0.000 0.228 478 S C 0.636 175.273 174.600 0.063 0.000 0.965 478 S CA 0.211 58.465 58.200 0.091 0.000 0.998 478 S CB -0.273 62.976 63.200 0.081 0.000 0.795 478 S HN 0.723 nan 8.310 nan 0.000 0.518 479 D N 0.596 121.032 120.400 0.060 0.000 2.380 479 D HA 0.069 4.719 4.640 0.016 0.000 0.212 479 D C 0.070 176.392 176.300 0.038 0.000 1.021 479 D CA 0.100 54.126 54.000 0.043 0.000 0.884 479 D CB 0.368 41.191 40.800 0.039 0.000 1.001 479 D HN 0.274 nan 8.370 nan 0.000 0.506 480 V N 3.444 123.383 119.914 0.042 0.000 2.521 480 V HA 0.036 4.166 4.120 0.016 0.000 0.286 480 V C 1.519 177.632 176.094 0.031 0.000 1.034 480 V CA -0.166 62.156 62.300 0.036 0.000 1.045 480 V CB 1.073 32.919 31.823 0.038 0.000 0.974 480 V HN 0.198 nan 8.190 nan 0.000 0.480 481 K N 4.462 124.877 120.400 0.026 0.000 1.965 481 K HA -0.138 4.191 4.320 0.016 0.000 0.214 481 K C 0.754 177.365 176.600 0.018 0.000 1.042 481 K CA 1.699 57.999 56.287 0.022 0.000 0.950 481 K CB -0.262 32.249 32.500 0.020 0.000 0.733 481 K HN 0.575 nan 8.250 nan 0.000 0.441 482 N N 1.224 119.933 118.700 0.016 0.000 2.652 482 N HA 0.080 4.829 4.740 0.016 0.000 0.259 482 N C -1.017 174.498 175.510 0.008 0.000 1.240 482 N CA -0.417 52.639 53.050 0.011 0.000 0.951 482 N CB 0.001 38.493 38.487 0.009 0.000 1.281 482 N HN 0.027 nan 8.380 nan 0.000 0.507 483 L N 0.906 122.135 121.223 0.011 0.000 2.367 483 L HA 0.058 4.408 4.340 0.016 0.000 0.275 483 L C 1.577 178.448 176.870 0.003 0.000 1.129 483 L CA 0.515 55.359 54.840 0.007 0.000 0.839 483 L CB 0.874 42.944 42.059 0.018 0.000 1.133 483 L HN 0.232 nan 8.230 nan 0.000 0.453 484 E N 2.673 122.869 120.200 -0.007 0.000 2.006 484 E HA -0.158 4.201 4.350 0.016 0.000 0.192 484 E C 0.423 177.022 176.600 -0.002 0.000 0.993 484 E CA 0.889 57.284 56.400 -0.008 0.000 0.808 484 E CB 0.159 29.847 29.700 -0.019 0.000 0.764 484 E HN 0.564 nan 8.360 nan 0.000 0.449 485 N N 1.011 119.710 118.700 -0.002 0.000 3.083 485 N HA 0.001 4.750 4.740 0.016 0.000 0.260 485 N C 0.318 175.846 175.510 0.030 0.000 1.163 485 N CA -0.056 53.000 53.050 0.011 0.000 1.060 485 N CB 0.710 39.203 38.487 0.010 0.000 1.345 485 N HN 0.161 nan 8.380 nan 0.000 0.515 486 L N 2.359 123.599 121.223 0.028 0.000 2.217 486 L HA -0.077 4.272 4.340 0.016 0.000 0.211 486 L C 2.168 179.064 176.870 0.043 0.000 1.107 486 L CA 1.494 56.358 54.840 0.041 0.000 0.783 486 L CB -0.106 41.971 42.059 0.031 0.000 0.919 486 L HN 0.449 nan 8.230 nan 0.000 0.442 487 Q N -0.654 119.162 119.800 0.027 0.000 2.079 487 Q HA -0.215 4.134 4.340 0.016 0.000 0.200 487 Q C 2.232 178.239 176.000 0.012 0.000 0.974 487 Q CA 1.747 57.559 55.803 0.014 0.000 0.840 487 Q CB -1.208 27.532 28.738 0.003 0.000 0.898 487 Q HN 0.481 nan 8.270 nan 0.000 0.430 488 L N 1.013 122.252 121.223 0.027 0.000 2.093 488 L HA -0.085 4.265 4.340 0.016 0.000 0.208 488 L C 2.246 179.162 176.870 0.075 0.000 1.085 488 L CA 1.163 56.019 54.840 0.027 0.000 0.755 488 L CB -0.454 41.644 42.059 0.065 0.000 0.904 488 L HN -0.007 nan 8.230 nan 0.000 0.435 489 V N -0.146 119.864 119.914 0.160 0.000 2.307 489 V HA -0.239 3.891 4.120 0.016 0.000 0.245 489 V C 2.471 178.669 176.094 0.173 0.000 1.045 489 V CA 2.011 64.488 62.300 0.296 0.000 1.024 489 V CB -0.666 31.313 31.823 0.259 0.000 0.651 489 V HN 0.488 nan 8.190 nan 0.000 0.449 490 E N 0.382 120.638 120.200 0.093 0.000 2.150 490 E HA -0.125 4.234 4.350 0.016 0.000 0.193 490 E C 2.291 178.895 176.600 0.006 0.000 0.985 490 E CA 1.146 57.580 56.400 0.056 0.000 0.814 490 E CB -0.389 29.334 29.700 0.039 0.000 0.752 490 E HN 0.656 nan 8.360 nan 0.000 0.466 491 G N 1.119 109.902 108.800 -0.030 0.000 2.402 491 G HA2 -0.198 3.771 3.960 0.016 0.000 0.216 491 G HA3 -0.198 3.771 3.960 0.016 0.000 0.216 491 G C 1.763 176.559 174.900 -0.173 0.000 1.162 491 G CA 0.439 45.483 45.100 -0.093 0.000 0.777 491 G HN 0.103 nan 8.290 nan 0.000 0.539 492 V N 0.589 120.356 119.914 -0.245 0.000 2.343 492 V HA -0.249 3.880 4.120 0.016 0.000 0.247 492 V C 2.771 178.710 176.094 -0.259 0.000 1.051 492 V CA 2.340 64.382 62.300 -0.430 0.000 1.036 492 V CB -0.506 30.823 31.823 -0.824 0.000 0.654 492 V HN 0.504 nan 8.190 nan 0.000 0.451 493 Q N -0.337 119.400 119.800 -0.105 0.000 2.096 493 Q HA -0.244 4.105 4.340 0.016 0.000 0.204 493 Q C 2.315 178.321 176.000 0.010 0.000 0.982 493 Q CA 2.006 57.817 55.803 0.013 0.000 0.850 493 Q CB -0.100 28.694 28.738 0.094 0.000 0.901 493 Q HN 0.656 nan 8.270 nan 0.000 0.422 494 E N -0.251 119.941 120.200 -0.013 0.000 2.072 494 E HA -0.212 4.147 4.350 0.016 0.000 0.190 494 E C 2.054 178.643 176.600 -0.019 0.000 0.982 494 E CA 0.990 57.390 56.400 -0.001 0.000 0.803 494 E CB 0.074 29.767 29.700 -0.011 0.000 0.755 494 E HN 0.361 nan 8.360 nan 0.000 0.453 495 Q N 0.316 120.072 119.800 -0.073 0.000 2.030 495 Q HA -0.151 4.198 4.340 0.016 0.000 0.204 495 Q C 2.174 178.143 176.000 -0.052 0.000 0.986 495 Q CA 1.505 57.255 55.803 -0.089 0.000 0.843 495 Q CB -0.050 28.582 28.738 -0.176 0.000 0.904 495 Q HN 0.078 nan 8.270 nan 0.000 0.420 496 V N 1.168 121.049 119.914 -0.054 0.000 2.343 496 V HA -0.274 3.855 4.120 0.016 0.000 0.247 496 V C 1.992 178.131 176.094 0.075 0.000 1.051 496 V CA 1.762 64.059 62.300 -0.004 0.000 1.036 496 V CB -0.659 31.170 31.823 0.010 0.000 0.654 496 V HN 0.452 nan 8.190 nan 0.000 0.451 497 N N 0.494 119.254 118.700 0.100 0.000 2.043 497 N HA -0.182 4.567 4.740 0.016 0.000 0.193 497 N C 1.966 177.565 175.510 0.149 0.000 1.037 497 N CA 1.897 55.065 53.050 0.197 0.000 0.851 497 N CB -0.383 38.212 38.487 0.180 0.000 1.027 497 N HN 0.482 nan 8.380 nan 0.000 0.422 498 A N 1.071 123.923 122.820 0.053 0.000 1.883 498 A HA -0.068 4.261 4.320 0.016 0.000 0.217 498 A C 2.401 179.986 177.584 0.001 0.000 1.186 498 A CA 2.218 54.251 52.037 -0.007 0.000 0.624 498 A CB -0.898 18.092 19.000 -0.016 0.000 0.822 498 A HN 0.377 nan 8.150 nan 0.000 0.444 499 A N -0.658 122.180 122.820 0.030 0.000 1.902 499 A HA -0.042 4.288 4.320 0.016 0.000 0.217 499 A C 2.157 179.806 177.584 0.108 0.000 1.181 499 A CA 1.763 53.829 52.037 0.048 0.000 0.623 499 A CB -0.627 18.386 19.000 0.022 0.000 0.818 499 A HN 0.744 nan 8.150 nan 0.000 0.443 500 L N -0.520 120.795 121.223 0.153 0.000 2.046 500 L HA -0.078 4.271 4.340 0.016 0.000 0.208 500 L C 2.286 179.313 176.870 0.261 0.000 1.077 500 L CA 1.888 56.893 54.840 0.275 0.000 0.747 500 L CB -0.438 41.843 42.059 0.369 0.000 0.896 500 L HN 0.468 nan 8.230 nan 0.000 0.432 501 L N -0.764 120.451 121.223 -0.013 0.000 1.994 501 L HA -0.242 4.108 4.340 0.016 0.000 0.208 501 L C 2.318 179.092 176.870 -0.161 0.000 1.071 501 L CA 2.112 56.670 54.840 -0.470 0.000 0.745 501 L CB -0.593 41.023 42.059 -0.738 0.000 0.892 501 L HN 0.382 nan 8.230 nan 0.000 0.431 502 D N -1.146 119.217 120.400 -0.062 0.000 2.092 502 D HA -0.315 4.334 4.640 0.016 0.000 0.193 502 D C 2.041 178.371 176.300 0.050 0.000 0.994 502 D CA 1.781 55.774 54.000 -0.012 0.000 0.828 502 D CB -0.370 40.436 40.800 0.011 0.000 0.963 502 D HN 0.499 nan 8.370 nan 0.000 0.450 503 Y N 1.014 121.326 120.300 0.021 0.000 2.081 503 Y HA -0.245 4.308 4.550 0.006 0.000 0.280 503 Y C 2.472 178.451 175.900 0.132 0.000 1.163 503 Y CA 2.561 60.702 58.100 0.067 0.000 1.135 503 Y CB -0.772 37.742 38.460 0.091 0.000 0.970 503 Y HN -0.037 nan 8.280 nan 0.000 0.498 504 T N -0.172 114.493 114.554 0.187 0.000 2.684 504 T HA -0.218 4.141 4.350 0.016 0.000 0.267 504 T C 2.087 176.855 174.700 0.113 0.000 1.036 504 T CA 2.176 64.399 62.100 0.204 0.000 1.148 504 T CB -0.934 68.121 68.868 0.312 0.000 0.863 504 T HN 0.427 nan 8.240 nan 0.000 0.436 505 V N -0.047 119.889 119.914 0.036 0.000 2.453 505 V HA -0.093 4.037 4.120 0.016 0.000 0.247 505 V C 2.449 178.516 176.094 -0.044 0.000 1.048 505 V CA 1.403 63.709 62.300 0.010 0.000 1.049 505 V CB -1.175 30.638 31.823 -0.018 0.000 0.672 505 V HN 0.596 nan 8.190 nan 0.000 0.457 506 C N 1.451 120.697 119.300 -0.090 0.000 2.425 506 C HA -0.064 4.405 4.460 0.016 0.000 0.277 506 C C 2.658 177.522 174.990 -0.210 0.000 1.280 506 C CA 1.648 60.589 59.018 -0.129 0.000 1.744 506 C CB -1.578 26.089 27.740 -0.122 0.000 1.989 506 C HN 0.734 nan 8.230 nan 0.000 0.491 507 N N -1.452 117.046 118.700 -0.338 0.000 2.388 507 N HA 0.044 4.793 4.740 0.016 0.000 0.176 507 N C -0.379 174.715 175.510 -0.693 0.000 1.062 507 N CA 0.730 53.449 53.050 -0.553 0.000 0.895 507 N CB 0.294 38.271 38.487 -0.850 0.000 1.018 507 N HN 0.554 nan 8.380 nan 0.000 0.456 508 Y N 0.516 120.731 120.300 -0.142 0.000 2.470 508 Y HA 0.303 4.863 4.550 0.016 0.000 0.352 508 Y C -1.774 174.103 175.900 -0.039 0.000 0.967 508 Y CA -1.621 56.442 58.100 -0.061 0.000 1.121 508 Y CB 1.158 39.607 38.460 -0.019 0.000 1.149 508 Y HN -0.003 nan 8.280 nan 0.000 0.641 509 P HA -0.174 nan 4.420 nan 0.000 0.218 509 P C 0.610 177.930 177.300 0.033 0.000 1.149 509 P CA 1.382 64.490 63.100 0.014 0.000 0.817 509 P CB 0.563 32.246 31.700 -0.027 0.000 0.785 510 Q N -0.038 119.787 119.800 0.041 0.000 2.239 510 Q HA 0.122 4.471 4.340 0.016 0.000 0.219 510 Q C 0.360 176.397 176.000 0.063 0.000 0.901 510 Q CA 0.471 56.299 55.803 0.041 0.000 0.949 510 Q CB 0.014 28.769 28.738 0.029 0.000 1.038 510 Q HN 0.506 nan 8.270 nan 0.000 0.458 511 Q N -0.194 119.656 119.800 0.084 0.000 2.674 511 Q HA 0.201 4.550 4.340 0.016 0.000 0.249 511 Q C 0.408 176.453 176.000 0.075 0.000 1.011 511 Q CA -0.177 55.678 55.803 0.086 0.000 0.734 511 Q CB 1.181 29.992 28.738 0.122 0.000 1.201 511 Q HN 0.058 nan 8.270 nan 0.000 0.498 512 T N 0.940 115.527 114.554 0.055 0.000 2.685 512 T HA -0.187 4.172 4.350 0.016 0.000 0.268 512 T C 0.686 175.427 174.700 0.069 0.000 1.034 512 T CA 1.687 63.818 62.100 0.051 0.000 1.149 512 T CB 0.129 69.019 68.868 0.037 0.000 0.860 512 T HN 0.268 nan 8.240 nan 0.000 0.449 513 E N -0.227 120.017 120.200 0.073 0.000 4.139 513 E HA 0.278 4.637 4.350 0.016 0.000 0.227 513 E C 0.710 177.363 176.600 0.089 0.000 1.187 513 E CA -0.152 56.308 56.400 0.099 0.000 1.324 513 E CB 0.219 29.968 29.700 0.081 0.000 1.207 513 E HN 0.245 nan 8.360 nan 0.000 0.422 514 K N 0.605 121.066 120.400 0.103 0.000 2.062 514 K HA -0.089 4.241 4.320 0.016 0.000 0.205 514 K C 1.588 178.245 176.600 0.095 0.000 1.051 514 K CA 0.973 57.299 56.287 0.065 0.000 0.941 514 K CB -0.117 32.412 32.500 0.048 0.000 0.719 514 K HN 0.305 nan 8.250 nan 0.000 0.440 515 F N 1.368 121.333 119.950 0.026 0.000 2.065 515 F HA -0.112 4.429 4.527 0.023 0.000 0.298 515 F C 1.998 177.810 175.800 0.020 0.000 1.112 515 F CA 2.280 60.304 58.000 0.040 0.000 1.212 515 F CB -0.923 38.107 39.000 0.051 0.000 0.975 515 F HN 0.120 nan 8.300 nan 0.000 0.476 516 G N -0.781 108.039 108.800 0.032 0.000 2.442 516 G HA2 -0.275 3.694 3.960 0.016 0.000 0.219 516 G HA3 -0.275 3.694 3.960 0.016 0.000 0.219 516 G C 1.449 176.266 174.900 -0.139 0.000 1.141 516 G CA 0.801 45.849 45.100 -0.086 0.000 0.763 516 G HN 0.343 nan 8.290 nan 0.000 0.554 517 Q N -0.028 119.718 119.800 -0.090 0.000 2.167 517 Q HA 0.127 4.476 4.340 0.016 0.000 0.202 517 Q C 2.702 178.606 176.000 -0.159 0.000 0.970 517 Q CA 0.620 56.363 55.803 -0.100 0.000 0.855 517 Q CB -0.410 28.287 28.738 -0.068 0.000 0.911 517 Q HN 0.535 nan 8.270 nan 0.000 0.438 518 L N -0.608 120.496 121.223 -0.198 0.000 2.005 518 L HA -0.159 4.190 4.340 0.016 0.000 0.207 518 L C 2.115 178.829 176.870 -0.261 0.000 1.072 518 L CA 0.955 55.651 54.840 -0.241 0.000 0.744 518 L CB -0.469 41.478 42.059 -0.187 0.000 0.895 518 L HN 0.218 nan 8.230 nan 0.000 0.433 519 L N -0.882 120.134 121.223 -0.345 0.000 2.201 519 L HA -0.202 4.147 4.340 0.016 0.000 0.212 519 L C 2.334 179.100 176.870 -0.174 0.000 1.105 519 L CA 0.442 55.113 54.840 -0.283 0.000 0.775 519 L CB -0.347 41.481 42.059 -0.384 0.000 0.913 519 L HN 0.274 nan 8.230 nan 0.000 0.440 520 L N -0.343 120.785 121.223 -0.159 0.000 2.376 520 L HA -0.078 4.272 4.340 0.016 0.000 0.219 520 L C 2.337 179.147 176.870 -0.101 0.000 1.133 520 L CA 1.277 56.053 54.840 -0.107 0.000 0.816 520 L CB -0.678 41.327 42.059 -0.090 0.000 0.933 520 L HN 0.091 nan 8.230 nan 0.000 0.449 521 R N -1.180 119.243 120.500 -0.128 0.000 2.276 521 R HA 0.099 4.448 4.340 0.016 0.000 0.203 521 R C 2.033 178.273 176.300 -0.099 0.000 1.017 521 R CA 0.413 56.439 56.100 -0.123 0.000 1.010 521 R CB -0.672 29.523 30.300 -0.176 0.000 0.900 521 R HN 0.297 nan 8.270 nan 0.000 0.469 522 L N 0.525 121.693 121.223 -0.092 0.000 2.056 522 L HA -0.097 4.252 4.340 0.016 0.000 0.207 522 L C -0.669 176.171 176.870 -0.051 0.000 1.078 522 L CA 1.468 56.270 54.840 -0.064 0.000 0.749 522 L CB -1.124 40.901 42.059 -0.056 0.000 0.901 522 L HN 0.110 nan 8.230 nan 0.000 0.433 523 P HA -0.131 nan 4.420 nan 0.000 0.217 523 P C 1.190 178.466 177.300 -0.040 0.000 1.151 523 P CA 1.100 64.176 63.100 -0.039 0.000 0.828 523 P CB 0.078 31.756 31.700 -0.036 0.000 0.788 524 E N -0.358 119.814 120.200 -0.047 0.000 2.051 524 E HA -0.173 4.186 4.350 0.016 0.000 0.192 524 E C 1.952 178.526 176.600 -0.043 0.000 0.991 524 E CA 0.846 57.220 56.400 -0.044 0.000 0.799 524 E CB -0.945 28.724 29.700 -0.050 0.000 0.748 524 E HN 0.132 nan 8.360 nan 0.000 0.449 525 L N 1.561 122.757 121.223 -0.046 0.000 2.127 525 L HA -0.188 4.161 4.340 0.016 0.000 0.211 525 L C 2.455 179.294 176.870 -0.051 0.000 1.089 525 L CA 1.648 56.464 54.840 -0.041 0.000 0.757 525 L CB -0.205 41.833 42.059 -0.036 0.000 0.899 525 L HN -0.070 nan 8.230 nan 0.000 0.434 526 R N 0.143 120.613 120.500 -0.050 0.000 2.081 526 R HA -0.068 4.281 4.340 0.016 0.000 0.235 526 R C 2.097 178.365 176.300 -0.053 0.000 1.131 526 R CA 1.726 57.793 56.100 -0.055 0.000 0.960 526 R CB -0.817 29.458 30.300 -0.042 0.000 0.856 526 R HN 0.437 nan 8.270 nan 0.000 0.436 527 A N 0.656 123.451 122.820 -0.040 0.000 1.898 527 A HA -0.017 4.313 4.320 0.016 0.000 0.216 527 A C 2.272 179.837 177.584 -0.032 0.000 1.181 527 A CA 1.519 53.538 52.037 -0.031 0.000 0.620 527 A CB -0.525 18.460 19.000 -0.025 0.000 0.819 527 A HN 0.380 nan 8.150 nan 0.000 0.442 528 I N 0.386 120.933 120.570 -0.038 0.000 2.252 528 I HA -0.227 3.952 4.170 0.016 0.000 0.245 528 I C 2.865 178.953 176.117 -0.049 0.000 1.102 528 I CA 1.571 62.848 61.300 -0.038 0.000 1.385 528 I CB -0.357 37.621 38.000 -0.037 0.000 1.064 528 I HN 0.502 nan 8.210 nan 0.000 0.414 529 S N 1.024 116.678 115.700 -0.077 0.000 2.399 529 S HA -0.217 4.262 4.470 0.016 0.000 0.231 529 S C 2.169 176.693 174.600 -0.127 0.000 1.022 529 S CA 1.100 59.220 58.200 -0.133 0.000 0.983 529 S CB -0.251 62.835 63.200 -0.189 0.000 0.803 529 S HN 0.309 nan 8.310 nan 0.000 0.480 530 K N 1.420 121.773 120.400 -0.079 0.000 2.103 530 K HA -0.079 4.250 4.320 0.016 0.000 0.204 530 K C 2.380 178.983 176.600 0.005 0.000 1.052 530 K CA 1.683 57.941 56.287 -0.048 0.000 0.945 530 K CB -0.384 32.098 32.500 -0.031 0.000 0.722 530 K HN 0.813 nan 8.250 nan 0.000 0.443 531 Q N -0.856 118.957 119.800 0.022 0.000 2.424 531 Q HA 0.094 4.443 4.340 0.016 0.000 0.204 531 Q C 1.446 177.522 176.000 0.126 0.000 0.933 531 Q CA 0.678 56.527 55.803 0.076 0.000 0.929 531 Q CB 0.142 28.913 28.738 0.054 0.000 1.037 531 Q HN 0.190 nan 8.270 nan 0.000 0.511 532 A N 1.037 123.906 122.820 0.083 0.000 2.021 532 A HA -0.060 4.270 4.320 0.016 0.000 0.216 532 A C 1.754 179.466 177.584 0.214 0.000 1.163 532 A CA 0.848 52.974 52.037 0.148 0.000 0.676 532 A CB -0.126 18.908 19.000 0.056 0.000 0.818 532 A HN 0.464 nan 8.150 nan 0.000 0.453 533 E N -0.037 120.229 120.200 0.111 0.000 2.072 533 E HA -0.153 4.207 4.350 0.016 0.000 0.190 533 E C 1.246 177.952 176.600 0.176 0.000 0.982 533 E CA 1.056 57.535 56.400 0.131 0.000 0.803 533 E CB -0.134 29.585 29.700 0.032 0.000 0.755 533 E HN 0.478 nan 8.360 nan 0.000 0.453 534 D N 0.171 120.675 120.400 0.173 0.000 2.104 534 D HA -0.186 4.463 4.640 0.016 0.000 0.194 534 D C 1.674 178.192 176.300 0.363 0.000 0.994 534 D CA 0.935 55.077 54.000 0.236 0.000 0.830 534 D CB -0.413 40.558 40.800 0.285 0.000 0.959 534 D HN 0.153 nan 8.370 nan 0.000 0.452 535 Y N 1.047 121.497 120.300 0.250 0.000 2.053 535 Y HA -0.237 4.322 4.550 0.016 0.000 0.277 535 Y C 2.194 178.248 175.900 0.257 0.000 1.159 535 Y CA 1.362 59.619 58.100 0.262 0.000 1.125 535 Y CB -0.757 37.845 38.460 0.237 0.000 0.969 535 Y HN -0.012 nan 8.280 nan 0.000 0.492 536 L N -0.414 120.912 121.223 0.172 0.000 2.012 536 L HA -0.225 4.125 4.340 0.016 0.000 0.210 536 L C 2.340 179.246 176.870 0.060 0.000 1.073 536 L CA 2.211 57.108 54.840 0.095 0.000 0.748 536 L CB -1.444 40.772 42.059 0.261 0.000 0.891 536 L HN 0.471 nan 8.230 nan 0.000 0.431 537 Y N -0.843 119.428 120.300 -0.049 0.000 2.114 537 Y HA -0.370 4.189 4.550 0.016 0.000 0.282 537 Y C 2.265 178.061 175.900 -0.174 0.000 1.165 537 Y CA 2.295 60.299 58.100 -0.161 0.000 1.148 537 Y CB -0.732 37.529 38.460 -0.333 0.000 0.972 537 Y HN 0.319 nan 8.280 nan 0.000 0.504 538 Y N -0.473 119.803 120.300 -0.039 0.000 2.314 538 Y HA -0.137 4.422 4.550 0.016 0.000 0.293 538 Y C 2.346 178.118 175.900 -0.213 0.000 1.129 538 Y CA 1.067 59.068 58.100 -0.166 0.000 1.201 538 Y CB -0.183 38.271 38.460 -0.009 0.000 0.999 538 Y HN -0.030 nan 8.280 nan 0.000 0.541 539 K N -0.421 119.905 120.400 -0.124 0.000 2.097 539 K HA -0.199 4.131 4.320 0.016 0.000 0.206 539 K C 1.969 178.498 176.600 -0.118 0.000 1.049 539 K CA 1.326 57.473 56.287 -0.234 0.000 0.933 539 K CB -0.516 31.710 32.500 -0.457 0.000 0.717 539 K HN 0.465 nan 8.250 nan 0.000 0.442 540 H N -0.515 118.451 119.070 -0.173 0.000 2.276 540 H HA -0.067 4.499 4.556 0.016 0.000 0.301 540 H C 1.737 176.971 175.328 -0.157 0.000 1.073 540 H CA 1.777 57.744 56.048 -0.135 0.000 1.311 540 H CB 0.048 29.724 29.762 -0.142 0.000 1.379 540 H HN -0.073 nan 8.280 nan 0.000 0.494 541 V N 2.139 121.802 119.914 -0.419 0.000 2.370 541 V HA -0.289 3.841 4.120 0.016 0.000 0.252 541 V C 1.590 177.535 176.094 -0.249 0.000 1.068 541 V CA 2.039 64.100 62.300 -0.398 0.000 1.061 541 V CB -0.518 31.128 31.823 -0.295 0.000 0.656 541 V HN 0.527 nan 8.190 nan 0.000 0.455 542 N N 0.096 118.693 118.700 -0.172 0.000 2.515 542 N HA 0.088 4.837 4.740 0.016 0.000 0.191 542 N C 1.540 176.976 175.510 -0.123 0.000 1.182 542 N CA 0.986 53.963 53.050 -0.122 0.000 0.879 542 N CB 0.364 38.793 38.487 -0.097 0.000 0.984 542 N HN 0.612 nan 8.380 nan 0.000 0.453 543 G N 0.689 109.394 108.800 -0.158 0.000 2.184 543 G HA2 -0.276 3.693 3.960 0.016 0.000 0.264 543 G HA3 -0.276 3.693 3.960 0.016 0.000 0.264 543 G C 0.326 175.201 174.900 -0.041 0.000 0.975 543 G CA 0.379 45.417 45.100 -0.103 0.000 0.642 543 G HN 0.315 nan 8.290 nan 0.000 0.536 544 D N -0.308 120.052 120.400 -0.067 0.000 2.336 544 D HA 0.350 5.000 4.640 0.016 0.000 0.229 544 D C 1.908 178.240 176.300 0.054 0.000 1.061 544 D CA 0.943 54.905 54.000 -0.064 0.000 0.875 544 D CB 0.523 41.191 40.800 -0.219 0.000 0.904 544 D HN 0.414 nan 8.370 nan 0.000 0.525 545 V N -0.084 119.917 119.914 0.145 0.000 3.177 545 V HA 0.093 4.222 4.120 0.016 0.000 0.220 545 V C -2.211 174.047 176.094 0.273 0.000 1.395 545 V CA -0.240 62.220 62.300 0.266 0.000 1.317 545 V CB -0.064 31.912 31.823 0.256 0.000 1.148 545 V HN 0.011 nan 8.190 nan 0.000 0.499 546 P HA 0.069 nan 4.420 nan 0.000 0.264 546 P C -1.098 176.365 177.300 0.272 0.000 1.229 546 P CA 1.141 64.420 63.100 0.297 0.000 0.780 546 P CB -0.015 31.898 31.700 0.356 0.000 0.808 547 Y N 3.116 123.455 120.300 0.066 0.000 3.154 547 Y HA 0.051 4.610 4.550 0.015 0.000 0.278 547 Y C -0.027 175.891 175.900 0.030 0.000 1.049 547 Y CA -0.303 57.822 58.100 0.043 0.000 1.287 547 Y CB 0.319 38.803 38.460 0.040 0.000 1.298 547 Y HN 0.447 nan 8.280 nan 0.000 0.620 548 N N -1.777 116.981 118.700 0.097 0.000 3.364 548 N HA 0.294 5.043 4.740 0.016 0.000 0.294 548 N C -0.216 175.289 175.510 -0.008 0.000 1.562 548 N CA -0.139 52.947 53.050 0.059 0.000 0.862 548 N CB 0.343 38.882 38.487 0.087 0.000 1.691 548 N HN -0.063 nan 8.380 nan 0.000 0.572 549 N N -1.541 117.141 118.700 -0.030 0.000 2.677 549 N HA 0.167 4.916 4.740 0.016 0.000 0.242 549 N C 0.879 176.347 175.510 -0.070 0.000 1.044 549 N CA -0.152 52.869 53.050 -0.049 0.000 0.934 549 N CB -0.214 38.244 38.487 -0.048 0.000 1.595 549 N HN 0.248 nan 8.380 nan 0.000 0.459 550 L N 1.074 122.258 121.223 -0.065 0.000 1.994 550 L HA 0.176 4.525 4.340 0.016 0.000 0.208 550 L C 2.097 178.843 176.870 -0.206 0.000 1.071 550 L CA 1.362 56.150 54.840 -0.086 0.000 0.745 550 L CB -0.864 41.198 42.059 0.004 0.000 0.892 550 L HN 0.338 nan 8.230 nan 0.000 0.431 551 L N -1.199 119.916 121.223 -0.180 0.000 1.990 551 L HA -0.302 4.048 4.340 0.016 0.000 0.213 551 L C 2.438 179.098 176.870 -0.351 0.000 1.072 551 L CA 1.751 56.431 54.840 -0.265 0.000 0.755 551 L CB -0.355 41.659 42.059 -0.075 0.000 0.889 551 L HN 0.265 nan 8.230 nan 0.000 0.432 552 I N -0.650 119.775 120.570 -0.242 0.000 2.546 552 I HA -0.222 3.957 4.170 0.016 0.000 0.255 552 I C 2.357 178.354 176.117 -0.200 0.000 1.163 552 I CA 1.058 62.192 61.300 -0.277 0.000 1.457 552 I CB -0.181 37.592 38.000 -0.377 0.000 1.092 552 I HN 0.222 nan 8.210 nan 0.000 0.434 553 E N -0.103 119.999 120.200 -0.162 0.000 2.072 553 E HA -0.177 4.183 4.350 0.016 0.000 0.190 553 E C 2.188 178.687 176.600 -0.168 0.000 0.982 553 E CA 1.068 57.425 56.400 -0.072 0.000 0.803 553 E CB -0.078 29.572 29.700 -0.084 0.000 0.755 553 E HN 0.336 nan 8.360 nan 0.000 0.453 554 M N 0.259 119.598 119.600 -0.435 0.000 2.229 554 M HA -0.113 4.376 4.480 0.016 0.000 0.264 554 M C 2.293 178.296 176.300 -0.496 0.000 1.063 554 M CA 0.957 55.827 55.300 -0.716 0.000 1.114 554 M CB -0.654 30.984 32.600 -1.604 0.000 1.387 554 M HN 0.136 nan 8.290 nan 0.000 0.420 555 L N -0.756 120.222 121.223 -0.408 0.000 2.187 555 L HA -0.205 4.145 4.340 0.016 0.000 0.213 555 L C 1.600 178.383 176.870 -0.144 0.000 1.100 555 L CA 1.555 56.342 54.840 -0.089 0.000 0.765 555 L CB -0.623 41.307 42.059 -0.215 0.000 0.904 555 L HN 0.373 nan 8.230 nan 0.000 0.437 556 H N -1.962 117.108 119.070 0.002 0.000 2.555 556 H HA 0.216 4.781 4.556 0.016 0.000 0.283 556 H C 1.762 177.098 175.328 0.014 0.000 1.037 556 H CA 0.249 56.305 56.048 0.014 0.000 1.169 556 H CB 0.245 30.017 29.762 0.016 0.000 1.375 556 H HN 0.342 nan 8.280 nan 0.000 0.582 557 A N 1.285 124.176 122.820 0.118 0.000 1.832 557 A HA -0.147 4.182 4.320 0.016 0.000 0.214 557 A C 2.113 179.748 177.584 0.084 0.000 1.204 557 A CA 0.984 53.085 52.037 0.106 0.000 0.606 557 A CB 0.004 19.092 19.000 0.146 0.000 0.849 557 A HN 0.214 nan 8.150 nan 0.000 0.445 558 K N 0.040 120.486 120.400 0.077 0.000 1.978 558 K HA -0.114 4.215 4.320 0.016 0.000 0.214 558 K C 1.709 178.297 176.600 -0.019 0.000 1.049 558 K CA 1.512 57.812 56.287 0.021 0.000 0.939 558 K CB -1.311 31.187 32.500 -0.003 0.000 0.721 558 K HN 0.495 nan 8.250 nan 0.000 0.441 559 R N 0.000 120.453 120.500 -0.079 0.000 2.786 559 R HA 0.000 4.349 4.340 0.016 0.000 0.208 559 R CA 0.000 56.031 56.100 -0.115 0.000 0.921 559 R CB 0.000 30.013 30.300 -0.478 0.000 0.687 559 R HN 0.000 nan 8.270 nan 0.000 0.535