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 3hhm_1_B DATA FIRST_RESID 326 DATA SEQUENCE MSLQNAEWYW GDISREEVNE KLRDTADGTF LVRDASTKXX GDYTLTLRKG DATA SEQUENCE GNNKLIKIFH RDGKYGFSDP LTFSSVVELI NHYRNESLAQ YNPKLDVKLL DATA SEQUENCE YPVSKYQQXQ VVKEDXXEAV GKXXHEYNTQ FQEKSREYDR LYEEYTRTSQ DATA SEQUENCE EIQMKRTAIE AFNETIKIFE EQCQTQERYS KEYIEKFKRE GNEKEIQRIM DATA SEQUENCE HNYDKLKSRI SEIIDSRRRL EEDLKKQAAE YREIDKRMNS IKPDLIQLRK DATA SEQUENCE TRDQ 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 326 M HA 0.000 nan 4.480 nan 0.000 0.227 326 M C 0.000 176.236 176.300 -0.107 0.000 1.140 326 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 326 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 327 S N -0.472 115.166 115.700 -0.103 0.000 4.112 327 S HA -0.270 4.200 4.470 -0.000 0.000 0.602 327 S C 0.928 175.394 174.600 -0.223 0.000 1.939 327 S CA 2.244 60.368 58.200 -0.126 0.000 4.230 327 S CB -1.688 61.452 63.200 -0.101 0.000 0.245 327 S HN 1.270 nan 8.310 nan 0.000 0.530 328 L N 3.342 124.391 121.223 -0.291 0.000 2.042 328 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 328 L C 2.513 179.003 176.870 -0.634 0.000 1.076 328 L CA 2.731 57.271 54.840 -0.500 0.000 0.749 328 L CB -0.981 40.728 42.059 -0.583 0.000 0.893 328 L HN 0.637 nan 8.230 nan 0.000 0.432 329 Q N 0.566 120.099 119.800 -0.445 0.000 2.226 329 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 329 Q C 0.423 176.341 176.000 -0.137 0.000 0.975 329 Q CA 1.374 56.993 55.803 -0.306 0.000 0.866 329 Q CB -0.917 27.737 28.738 -0.140 0.000 0.915 329 Q HN 0.854 nan 8.270 nan 0.000 0.440 330 N N -0.663 117.924 118.700 -0.189 0.000 2.610 330 N HA 0.412 5.152 4.740 -0.000 0.000 0.307 330 N C -0.996 174.385 175.510 -0.215 0.000 1.813 330 N CA -0.112 52.853 53.050 -0.140 0.000 0.901 330 N CB 0.362 38.818 38.487 -0.052 0.000 1.354 330 N HN 0.060 nan 8.380 nan 0.000 0.491 331 A N 0.192 122.751 122.820 -0.436 0.000 2.302 331 A HA 0.370 4.690 4.320 -0.000 0.000 0.285 331 A C 1.005 178.169 177.584 -0.701 0.000 1.105 331 A CA -0.526 51.103 52.037 -0.680 0.000 0.816 331 A CB 0.662 18.830 19.000 -1.386 0.000 1.067 331 A HN 0.386 nan 8.150 nan 0.000 0.489 332 E N 1.107 120.969 120.200 -0.563 0.000 2.070 332 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 332 E C 1.164 177.520 176.600 -0.407 0.000 1.004 332 E CA 2.178 58.310 56.400 -0.447 0.000 0.805 332 E CB -0.179 29.471 29.700 -0.084 0.000 0.744 332 E HN 0.949 nan 8.360 nan 0.000 0.451 333 W N -0.254 121.002 121.300 -0.074 0.000 3.256 333 W HA 0.158 4.818 4.660 -0.000 0.000 0.269 333 W C 0.188 176.800 176.519 0.155 0.000 1.310 333 W CA -0.680 56.660 57.345 -0.007 0.000 1.673 333 W CB -0.568 28.808 29.460 -0.140 0.000 1.115 333 W HN -0.082 nan 8.180 nan 0.000 0.686 334 Y N 1.149 121.290 120.300 -0.266 0.000 2.425 334 Y HA 0.193 4.743 4.550 -0.000 0.000 0.347 334 Y C 0.123 175.929 175.900 -0.157 0.000 0.976 334 Y CA -0.758 57.266 58.100 -0.127 0.000 1.190 334 Y CB 0.145 38.368 38.460 -0.396 0.000 1.136 334 Y HN -0.114 nan 8.280 nan 0.000 0.517 335 W N 3.312 124.280 121.300 -0.554 0.000 2.842 335 W HA 0.262 4.922 4.660 -0.000 0.000 0.267 335 W C 1.847 177.986 176.519 -0.632 0.000 1.219 335 W CA 0.962 58.022 57.345 -0.475 0.000 1.458 335 W CB -0.118 29.187 29.460 -0.258 0.000 1.006 335 W HN 0.899 nan 8.180 nan 0.000 0.603 336 G N 1.625 110.001 108.800 -0.706 0.000 4.608 336 G HA2 -0.639 3.321 3.960 -0.000 0.000 0.352 336 G HA3 -0.639 3.321 3.960 -0.000 0.000 0.352 336 G C 1.034 175.865 174.900 -0.115 0.000 1.395 336 G CA 1.874 46.661 45.100 -0.521 0.000 1.148 336 G HN 0.302 nan 8.290 nan 0.000 0.804 337 D N 1.771 122.128 120.400 -0.072 0.000 2.191 337 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 337 D C 1.779 178.085 176.300 0.010 0.000 1.007 337 D CA 2.220 56.219 54.000 -0.002 0.000 0.865 337 D CB -0.526 40.280 40.800 0.009 0.000 0.929 337 D HN 1.195 nan 8.370 nan 0.000 0.447 338 I N -0.868 119.715 120.570 0.022 0.000 3.045 338 I HA 0.118 4.288 4.170 -0.000 0.000 0.288 338 I C 0.654 176.758 176.117 -0.021 0.000 1.238 338 I CA -0.415 60.885 61.300 0.000 0.000 1.396 338 I CB 0.616 38.600 38.000 -0.027 0.000 1.355 338 I HN 0.133 nan 8.210 nan 0.000 0.601 339 S N 3.725 119.404 115.700 -0.036 0.000 2.745 339 S HA 0.400 4.870 4.470 -0.000 0.000 0.292 339 S C 0.937 175.507 174.600 -0.049 0.000 1.127 339 S CA -0.700 57.480 58.200 -0.034 0.000 1.007 339 S CB 1.547 64.730 63.200 -0.028 0.000 1.165 339 S HN 0.839 nan 8.310 nan 0.000 0.544 340 R N 0.377 120.853 120.500 -0.039 0.000 2.081 340 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 340 R C 2.325 178.592 176.300 -0.056 0.000 1.131 340 R CA 1.691 57.766 56.100 -0.043 0.000 0.960 340 R CB -0.452 29.830 30.300 -0.029 0.000 0.856 340 R HN 0.891 nan 8.270 nan 0.000 0.436 341 E N 0.473 120.641 120.200 -0.053 0.000 2.077 341 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 341 E C 1.653 178.202 176.600 -0.084 0.000 0.989 341 E CA 1.439 57.804 56.400 -0.059 0.000 0.800 341 E CB 0.023 29.695 29.700 -0.048 0.000 0.746 341 E HN 0.407 nan 8.360 nan 0.000 0.452 342 E N -0.313 119.829 120.200 -0.097 0.000 2.153 342 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 342 E C 2.065 178.544 176.600 -0.202 0.000 0.988 342 E CA 1.136 57.453 56.400 -0.140 0.000 0.811 342 E CB 0.236 29.855 29.700 -0.134 0.000 0.746 342 E HN 0.134 nan 8.360 nan 0.000 0.466 343 V N 1.399 121.204 119.914 -0.183 0.000 2.323 343 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 343 V C 1.804 177.802 176.094 -0.160 0.000 1.041 343 V CA 1.717 63.895 62.300 -0.204 0.000 1.025 343 V CB -0.585 31.150 31.823 -0.147 0.000 0.656 343 V HN 0.287 nan 8.190 nan 0.000 0.451 344 N N 0.206 118.838 118.700 -0.114 0.000 2.205 344 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 344 N C 1.865 177.318 175.510 -0.095 0.000 1.015 344 N CA 1.472 54.468 53.050 -0.089 0.000 0.862 344 N CB -0.301 38.146 38.487 -0.066 0.000 0.986 344 N HN 0.613 nan 8.380 nan 0.000 0.429 345 E N 0.814 120.948 120.200 -0.111 0.000 2.152 345 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 345 E C 1.081 177.603 176.600 -0.129 0.000 0.983 345 E CA 0.787 57.121 56.400 -0.109 0.000 0.818 345 E CB 0.160 29.794 29.700 -0.109 0.000 0.758 345 E HN 0.326 nan 8.360 nan 0.000 0.467 346 K N -0.086 120.208 120.400 -0.178 0.000 2.366 346 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 346 K C 1.531 178.039 176.600 -0.153 0.000 1.044 346 K CA 0.405 56.569 56.287 -0.207 0.000 0.973 346 K CB 0.303 32.592 32.500 -0.351 0.000 0.767 346 K HN 0.186 nan 8.250 nan 0.000 0.475 347 L N 0.554 121.703 121.223 -0.124 0.000 2.769 347 L HA 0.185 4.525 4.340 -0.000 0.000 0.240 347 L C 0.098 176.929 176.870 -0.066 0.000 1.163 347 L CA -0.302 54.486 54.840 -0.086 0.000 0.962 347 L CB 0.260 42.277 42.059 -0.071 0.000 1.258 347 L HN -0.040 nan 8.230 nan 0.000 0.513 348 R N 1.248 121.705 120.500 -0.071 0.000 2.370 348 R HA 0.012 4.352 4.340 -0.000 0.000 0.309 348 R C 0.153 176.422 176.300 -0.052 0.000 1.059 348 R CA 0.136 56.202 56.100 -0.057 0.000 0.981 348 R CB 0.190 30.456 30.300 -0.057 0.000 0.972 348 R HN 0.123 nan 8.270 nan 0.000 0.437 349 D N 0.578 120.953 120.400 -0.043 0.000 3.039 349 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 349 D C -0.206 176.064 176.300 -0.050 0.000 1.179 349 D CA 1.880 55.856 54.000 -0.040 0.000 0.880 349 D CB -0.922 39.855 40.800 -0.038 0.000 1.115 349 D HN 0.713 nan 8.370 nan 0.000 0.416 350 T N -2.399 112.123 114.554 -0.054 0.000 2.910 350 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 350 T C 0.688 175.353 174.700 -0.057 0.000 1.015 350 T CA -0.255 61.802 62.100 -0.070 0.000 1.094 350 T CB 2.136 70.964 68.868 -0.066 0.000 0.968 350 T HN 0.294 nan 8.240 nan 0.000 0.521 351 A N 2.323 125.084 122.820 -0.099 0.000 2.466 351 A HA 0.302 4.622 4.320 -0.000 0.000 0.238 351 A C 0.268 177.875 177.584 0.038 0.000 1.074 351 A CA -0.549 51.452 52.037 -0.060 0.000 0.774 351 A CB -0.519 18.393 19.000 -0.146 0.000 1.015 351 A HN 0.910 nan 8.150 nan 0.000 0.498 352 D N 0.223 120.671 120.400 0.079 0.000 2.493 352 D HA 0.386 5.026 4.640 -0.000 0.000 0.240 352 D C 1.184 177.616 176.300 0.220 0.000 1.142 352 D CA 2.161 56.229 54.000 0.114 0.000 0.872 352 D CB 0.397 41.246 40.800 0.082 0.000 1.173 352 D HN 1.098 nan 8.370 nan 0.000 0.467 353 G N 1.450 110.369 108.800 0.199 0.000 2.184 353 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 353 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 353 G C 0.412 175.540 174.900 0.379 0.000 0.995 353 G CA -0.027 45.212 45.100 0.232 0.000 0.651 353 G HN 0.569 nan 8.290 nan 0.000 0.511 354 T N 1.419 116.182 114.554 0.348 0.000 2.869 354 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 354 T C -0.230 174.639 174.700 0.282 0.000 0.987 354 T CA 0.735 63.017 62.100 0.303 0.000 1.109 354 T CB 0.936 69.883 68.868 0.131 0.000 0.932 354 T HN 1.149 nan 8.240 nan 0.000 0.518 355 F N 1.950 121.939 119.950 0.064 0.000 2.668 355 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 355 F C -1.965 173.880 175.800 0.074 0.000 1.117 355 F CA -1.778 56.236 58.000 0.024 0.000 0.951 355 F CB 1.144 40.125 39.000 -0.032 0.000 1.323 355 F HN 0.517 nan 8.300 nan 0.000 0.451 356 L N 0.793 122.075 121.223 0.098 0.000 2.469 356 L HA 0.941 5.281 4.340 -0.000 0.000 0.256 356 L C -1.889 175.168 176.870 0.312 0.000 1.006 356 L CA -1.193 53.733 54.840 0.143 0.000 0.832 356 L CB 1.696 43.769 42.059 0.023 0.000 1.421 356 L HN 0.605 nan 8.230 nan 0.000 0.410 357 V N 1.294 121.486 119.914 0.463 0.000 2.547 357 V HA 0.764 4.884 4.120 -0.000 0.000 0.299 357 V C -0.093 176.188 176.094 0.311 0.000 1.040 357 V CA -0.443 62.115 62.300 0.431 0.000 0.913 357 V CB 1.538 33.725 31.823 0.606 0.000 0.992 357 V HN 0.917 nan 8.190 nan 0.000 0.449 358 R N 1.394 122.046 120.500 0.252 0.000 2.808 358 R HA 0.412 4.752 4.340 -0.000 0.000 0.272 358 R C -1.440 175.019 176.300 0.266 0.000 0.995 358 R CA -0.828 55.357 56.100 0.141 0.000 0.917 358 R CB 1.978 32.322 30.300 0.075 0.000 1.217 358 R HN 0.705 nan 8.270 nan 0.000 0.471 359 D N 1.336 121.854 120.400 0.196 0.000 2.414 359 D HA 0.163 4.803 4.640 -0.000 0.000 0.242 359 D C -0.162 176.188 176.300 0.083 0.000 1.129 359 D CA 0.402 54.514 54.000 0.187 0.000 0.885 359 D CB 1.257 42.126 40.800 0.116 0.000 1.198 359 D HN 0.599 nan 8.370 nan 0.000 0.437 360 A N 1.703 124.534 122.820 0.020 0.000 2.386 360 A HA 0.186 4.505 4.320 -0.000 0.000 0.248 360 A C 1.347 178.924 177.584 -0.011 0.000 1.082 360 A CA -0.243 51.789 52.037 -0.009 0.000 0.789 360 A CB 0.418 19.387 19.000 -0.051 0.000 1.025 360 A HN 0.481 nan 8.150 nan 0.000 0.490 361 S N -0.221 115.474 115.700 -0.008 0.000 2.428 361 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 361 S C 1.067 175.663 174.600 -0.007 0.000 1.014 361 S CA 1.410 59.607 58.200 -0.005 0.000 0.957 361 S CB -0.254 62.944 63.200 -0.004 0.000 0.784 361 S HN 1.067 nan 8.310 nan 0.000 0.499 362 T N 1.130 115.677 114.554 -0.011 0.000 2.874 362 T HA 0.637 4.987 4.350 -0.000 0.000 0.321 362 T C -0.721 173.967 174.700 -0.020 0.000 1.075 362 T CA -0.873 61.222 62.100 -0.009 0.000 0.966 362 T CB 1.230 70.099 68.868 0.001 0.000 1.001 362 T HN 0.098 nan 8.240 nan 0.000 0.476 367 D N -1.096 119.261 120.400 -0.071 0.000 2.454 367 D HA 0.289 4.929 4.640 -0.000 0.000 0.214 367 D C -0.361 175.633 176.300 -0.510 0.000 1.088 367 D CA 0.689 54.464 54.000 -0.376 0.000 0.855 367 D CB 0.537 40.946 40.800 -0.652 0.000 1.025 367 D HN 0.279 nan 8.370 nan 0.000 0.502 368 Y N -0.464 119.886 120.300 0.082 0.000 2.562 368 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 368 Y C -0.016 175.911 175.900 0.044 0.000 1.025 368 Y CA -1.058 57.098 58.100 0.093 0.000 1.082 368 Y CB 2.205 40.739 38.460 0.124 0.000 1.264 368 Y HN -0.416 nan 8.280 nan 0.000 0.478 369 T N 2.987 117.685 114.554 0.241 0.000 2.841 369 T HA 0.395 4.744 4.350 -0.000 0.000 0.285 369 T C -1.441 173.340 174.700 0.135 0.000 0.991 369 T CA -0.576 61.594 62.100 0.118 0.000 0.966 369 T CB 1.311 70.215 68.868 0.060 0.000 0.962 369 T HN 0.393 nan 8.240 nan 0.000 0.438 370 L N 3.623 124.892 121.223 0.076 0.000 2.292 370 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 370 L C -0.261 176.622 176.870 0.021 0.000 1.065 370 L CA 0.242 55.120 54.840 0.063 0.000 0.806 370 L CB 1.066 43.120 42.059 -0.010 0.000 1.175 370 L HN 0.683 nan 8.230 nan 0.000 0.431 371 T N 6.336 120.928 114.554 0.064 0.000 2.912 371 T HA 0.499 4.849 4.350 -0.000 0.000 0.326 371 T C -0.716 174.023 174.700 0.064 0.000 1.080 371 T CA -0.265 61.854 62.100 0.031 0.000 1.000 371 T CB 0.705 69.579 68.868 0.010 0.000 1.008 371 T HN 0.515 nan 8.240 nan 0.000 0.473 372 L N 2.692 123.932 121.223 0.028 0.000 2.322 372 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 372 L C -0.204 176.685 176.870 0.031 0.000 1.014 372 L CA -0.943 53.926 54.840 0.049 0.000 0.815 372 L CB 1.494 43.541 42.059 -0.018 0.000 1.247 372 L HN 0.423 nan 8.230 nan 0.000 0.421 373 R N 4.198 124.734 120.500 0.059 0.000 2.234 373 R HA 0.515 4.855 4.340 -0.000 0.000 0.324 373 R C -1.110 175.212 176.300 0.036 0.000 1.054 373 R CA 0.028 56.151 56.100 0.040 0.000 0.912 373 R CB 0.334 30.663 30.300 0.048 0.000 1.030 373 R HN 0.744 nan 8.270 nan 0.000 0.455 374 K N 2.451 122.861 120.400 0.016 0.000 2.525 374 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 374 K C -0.341 176.262 176.600 0.005 0.000 0.934 374 K CA -0.164 56.131 56.287 0.013 0.000 0.802 374 K CB 1.535 34.036 32.500 0.002 0.000 1.295 374 K HN 0.678 nan 8.250 nan 0.000 0.433 375 G N 2.078 110.883 108.800 0.008 0.000 2.258 375 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.274 375 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.274 375 G C 0.759 175.659 174.900 -0.000 0.000 1.021 375 G CA 0.826 45.928 45.100 0.003 0.000 0.798 375 G HN 1.540 nan 8.290 nan 0.000 0.507 376 G N -1.875 106.925 108.800 0.000 0.000 2.176 376 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 376 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 376 G C 0.164 175.059 174.900 -0.008 0.000 0.979 376 G CA 0.588 45.685 45.100 -0.005 0.000 0.641 376 G HN 0.949 nan 8.290 nan 0.000 0.530 377 N N 0.146 118.842 118.700 -0.007 0.000 2.432 377 N HA 0.448 5.188 4.740 -0.000 0.000 0.292 377 N C -1.044 174.460 175.510 -0.010 0.000 1.193 377 N CA -0.676 52.368 53.050 -0.010 0.000 0.878 377 N CB 0.937 39.418 38.487 -0.010 0.000 1.252 377 N HN 0.076 nan 8.380 nan 0.000 0.520 378 N N 1.390 120.081 118.700 -0.014 0.000 2.546 378 N HA 0.154 4.894 4.740 -0.000 0.000 0.238 378 N C -0.788 174.712 175.510 -0.017 0.000 0.984 378 N CA -0.300 52.741 53.050 -0.015 0.000 0.935 378 N CB 0.926 39.399 38.487 -0.024 0.000 1.122 378 N HN 0.169 nan 8.380 nan 0.000 0.510 379 K N 2.184 122.573 120.400 -0.018 0.000 2.316 379 K HA 0.241 4.561 4.320 -0.000 0.000 0.289 379 K C -0.102 176.477 176.600 -0.036 0.000 1.070 379 K CA -0.670 55.600 56.287 -0.028 0.000 0.928 379 K CB 1.035 33.513 32.500 -0.036 0.000 1.039 379 K HN 0.282 nan 8.250 nan 0.000 0.480 380 L N 4.926 126.130 121.223 -0.032 0.000 2.283 380 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 380 L C 0.112 176.947 176.870 -0.058 0.000 1.073 380 L CA 0.218 55.036 54.840 -0.036 0.000 0.822 380 L CB 0.083 42.129 42.059 -0.021 0.000 1.186 380 L HN 0.424 nan 8.230 nan 0.000 0.436 381 I N 3.748 124.255 120.570 -0.105 0.000 2.362 381 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 381 I C 0.268 176.302 176.117 -0.138 0.000 0.994 381 I CA -0.954 60.234 61.300 -0.187 0.000 1.158 381 I CB 1.215 38.938 38.000 -0.462 0.000 1.315 381 I HN 0.357 nan 8.210 nan 0.000 0.451 382 K N 5.920 126.253 120.400 -0.112 0.000 2.326 382 K HA 0.450 4.770 4.320 -0.000 0.000 0.275 382 K C -0.553 176.012 176.600 -0.060 0.000 1.018 382 K CA -0.213 55.951 56.287 -0.206 0.000 0.962 382 K CB 1.191 33.362 32.500 -0.547 0.000 0.953 382 K HN 0.521 nan 8.250 nan 0.000 0.475 383 I N 4.286 124.839 120.570 -0.028 0.000 2.328 383 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 383 I C -0.423 175.747 176.117 0.087 0.000 1.012 383 I CA -0.604 60.809 61.300 0.189 0.000 1.195 383 I CB 0.516 38.686 38.000 0.283 0.000 1.350 383 I HN 0.292 nan 8.210 nan 0.000 0.464 384 F N 4.707 124.826 119.950 0.282 0.000 2.411 384 F HA 0.246 4.773 4.527 -0.000 0.000 0.350 384 F C 0.787 176.749 175.800 0.269 0.000 1.114 384 F CA -0.293 57.843 58.000 0.228 0.000 1.135 384 F CB 0.534 39.620 39.000 0.143 0.000 1.120 384 F HN 0.456 nan 8.300 nan 0.000 0.495 385 H N 4.980 124.204 119.070 0.256 0.000 2.683 385 H HA 0.349 4.904 4.556 -0.000 0.000 0.270 385 H C -0.666 174.660 175.328 -0.004 0.000 1.201 385 H CA -0.675 55.393 56.048 0.034 0.000 1.277 385 H CB 0.341 30.186 29.762 0.138 0.000 1.400 385 H HN 0.605 nan 8.280 nan 0.000 0.504 386 R N 4.161 124.597 120.500 -0.106 0.000 2.337 386 R HA 0.102 4.442 4.340 -0.000 0.000 0.319 386 R C -0.692 175.497 176.300 -0.186 0.000 0.954 386 R CA -0.277 55.726 56.100 -0.161 0.000 0.840 386 R CB 0.405 30.675 30.300 -0.051 0.000 1.164 386 R HN 0.964 nan 8.270 nan 0.000 0.472 387 D N 2.644 122.900 120.400 -0.240 0.000 2.907 387 D HA -0.161 4.478 4.640 -0.000 0.000 0.226 387 D C 0.437 176.672 176.300 -0.108 0.000 1.141 387 D CA 1.663 55.574 54.000 -0.149 0.000 0.779 387 D CB -0.692 40.054 40.800 -0.089 0.000 1.095 387 D HN 1.071 nan 8.370 nan 0.000 0.430 388 G N -0.089 108.637 108.800 -0.123 0.000 2.182 388 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 388 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 388 G C 0.092 174.937 174.900 -0.093 0.000 1.042 388 G CA 0.561 45.673 45.100 0.020 0.000 0.775 388 G HN 0.498 nan 8.290 nan 0.000 0.501 389 K N -0.848 119.436 120.400 -0.193 0.000 2.501 389 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 389 K C -0.918 175.543 176.600 -0.231 0.000 0.934 389 K CA -0.799 55.384 56.287 -0.173 0.000 0.797 389 K CB 1.709 34.176 32.500 -0.055 0.000 1.270 389 K HN 0.147 nan 8.250 nan 0.000 0.431 390 Y N -0.163 120.251 120.300 0.189 0.000 2.528 390 Y HA 0.772 5.321 4.550 -0.000 0.000 0.335 390 Y C 0.833 176.829 175.900 0.161 0.000 1.093 390 Y CA -0.377 57.836 58.100 0.188 0.000 1.134 390 Y CB 2.450 40.991 38.460 0.135 0.000 1.253 390 Y HN 0.762 nan 8.280 nan 0.000 0.478 391 G N -0.194 108.766 108.800 0.265 0.000 2.315 391 G HA2 0.140 4.100 3.960 -0.000 0.000 0.294 391 G HA3 0.140 4.100 3.960 -0.000 0.000 0.294 391 G C -0.902 174.029 174.900 0.051 0.000 1.300 391 G CA -0.834 44.273 45.100 0.012 0.000 0.843 391 G HN 0.516 nan 8.290 nan 0.000 0.527 392 F N 0.810 120.829 119.950 0.116 0.000 2.505 392 F HA 0.364 4.891 4.527 -0.000 0.000 0.289 392 F C 1.653 177.542 175.800 0.148 0.000 1.101 392 F CA 0.526 58.544 58.000 0.030 0.000 1.446 392 F CB 0.768 39.391 39.000 -0.629 0.000 1.123 392 F HN 0.576 nan 8.300 nan 0.000 0.564 393 S N -1.395 114.431 115.700 0.209 0.000 2.685 393 S HA 0.255 4.725 4.470 -0.000 0.000 0.282 393 S C 0.030 174.636 174.600 0.011 0.000 1.159 393 S CA -0.806 57.440 58.200 0.075 0.000 0.833 393 S CB 1.607 64.907 63.200 0.167 0.000 1.151 393 S HN -0.102 nan 8.310 nan 0.000 0.485 394 D N 1.667 122.039 120.400 -0.048 0.000 2.190 394 D HA 0.006 4.646 4.640 -0.000 0.000 0.200 394 D C -1.270 175.012 176.300 -0.031 0.000 0.992 394 D CA 1.188 55.153 54.000 -0.059 0.000 0.854 394 D CB -1.265 39.493 40.800 -0.070 0.000 0.936 394 D HN 0.545 nan 8.370 nan 0.000 0.462 395 P HA 0.073 nan 4.420 nan 0.000 0.249 395 P C -0.389 176.885 177.300 -0.044 0.000 1.737 395 P CA 0.015 63.097 63.100 -0.030 0.000 1.128 395 P CB -0.650 31.038 31.700 -0.021 0.000 1.942 396 L N 2.492 123.692 121.223 -0.038 0.000 2.448 396 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 396 L C 2.047 178.859 176.870 -0.096 0.000 1.201 396 L CA -0.169 54.659 54.840 -0.021 0.000 1.036 396 L CB -0.344 41.727 42.059 0.021 0.000 1.325 396 L HN 0.246 nan 8.230 nan 0.000 0.441 397 T N -1.092 113.307 114.554 -0.258 0.000 2.896 397 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 397 T C 0.674 175.109 174.700 -0.441 0.000 1.050 397 T CA 0.353 62.178 62.100 -0.458 0.000 1.140 397 T CB -0.169 68.248 68.868 -0.751 0.000 0.877 397 T HN 0.107 nan 8.240 nan 0.000 0.457 398 F N 2.527 122.445 119.950 -0.053 0.000 2.378 398 F HA 0.501 5.028 4.527 -0.000 0.000 0.319 398 F C 1.350 177.209 175.800 0.098 0.000 1.155 398 F CA -0.659 57.339 58.000 -0.003 0.000 1.157 398 F CB 1.033 40.014 39.000 -0.032 0.000 1.252 398 F HN 0.156 nan 8.300 nan 0.000 0.550 399 S N -1.995 113.913 115.700 0.347 0.000 3.025 399 S HA 0.209 4.679 4.470 -0.000 0.000 0.251 399 S C 0.096 174.929 174.600 0.388 0.000 0.954 399 S CA 0.199 58.590 58.200 0.318 0.000 1.092 399 S CB -0.067 63.222 63.200 0.148 0.000 1.079 399 S HN 0.730 nan 8.310 nan 0.000 0.543 400 S N -0.781 115.141 115.700 0.371 0.000 2.702 400 S HA 0.275 4.745 4.470 -0.000 0.000 0.257 400 S C 0.908 175.358 174.600 -0.251 0.000 0.981 400 S CA 0.549 58.816 58.200 0.112 0.000 1.414 400 S CB -0.233 63.010 63.200 0.072 0.000 1.239 400 S HN 0.911 nan 8.310 nan 0.000 0.676 401 V N 0.443 120.099 119.914 -0.431 0.000 0.481 401 V HA -0.394 3.726 4.120 -0.000 0.000 0.092 401 V C 1.964 177.955 176.094 -0.171 0.000 2.400 401 V CA 2.139 64.145 62.300 -0.491 0.000 3.646 401 V CB -2.030 29.350 31.823 -0.739 0.000 0.927 401 V HN 0.507 nan 8.190 nan 0.000 0.973 402 V N -0.115 119.770 119.914 -0.049 0.000 2.427 402 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 402 V C 2.272 178.382 176.094 0.026 0.000 1.051 402 V CA 2.732 65.107 62.300 0.125 0.000 1.048 402 V CB -0.433 31.453 31.823 0.104 0.000 0.666 402 V HN 0.791 nan 8.190 nan 0.000 0.456 403 E N 0.081 120.277 120.200 -0.006 0.000 2.077 403 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 403 E C 2.207 178.682 176.600 -0.208 0.000 0.989 403 E CA 1.660 58.069 56.400 0.014 0.000 0.800 403 E CB -0.086 29.700 29.700 0.144 0.000 0.746 403 E HN 0.524 nan 8.360 nan 0.000 0.452 404 L N 0.807 121.772 121.223 -0.429 0.000 1.994 404 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 404 L C 2.218 178.736 176.870 -0.587 0.000 1.071 404 L CA 1.479 55.715 54.840 -1.006 0.000 0.745 404 L CB -0.361 41.298 42.059 -0.666 0.000 0.892 404 L HN 0.163 nan 8.230 nan 0.000 0.431 405 I N 0.409 120.754 120.570 -0.374 0.000 2.252 405 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 405 I C 2.179 178.097 176.117 -0.332 0.000 1.102 405 I CA 1.186 62.236 61.300 -0.417 0.000 1.385 405 I CB -1.741 35.782 38.000 -0.795 0.000 1.064 405 I HN 0.409 nan 8.210 nan 0.000 0.414 406 N N 0.160 118.741 118.700 -0.197 0.000 2.223 406 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 406 N C 1.843 177.278 175.510 -0.124 0.000 1.016 406 N CA 1.133 54.121 53.050 -0.102 0.000 0.863 406 N CB -0.690 37.798 38.487 0.002 0.000 0.983 406 N HN 0.502 nan 8.380 nan 0.000 0.429 407 H N -0.395 118.506 119.070 -0.282 0.000 2.289 407 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 407 H C 0.921 176.025 175.328 -0.373 0.000 1.091 407 H CA 1.901 57.741 56.048 -0.348 0.000 1.274 407 H CB -0.264 29.167 29.762 -0.553 0.000 1.364 407 H HN 0.306 nan 8.280 nan 0.000 0.490 408 Y N -0.043 120.212 120.300 -0.076 0.000 2.502 408 Y HA 0.078 4.628 4.550 -0.000 0.000 0.295 408 Y C 1.960 177.728 175.900 -0.221 0.000 1.193 408 Y CA -0.314 57.723 58.100 -0.106 0.000 1.295 408 Y CB 0.251 38.676 38.460 -0.059 0.000 1.059 408 Y HN 0.152 nan 8.280 nan 0.000 0.514 409 R N -0.204 120.211 120.500 -0.142 0.000 2.100 409 R HA -0.073 4.267 4.340 -0.000 0.000 0.220 409 R C 1.618 177.850 176.300 -0.114 0.000 1.091 409 R CA 0.831 56.840 56.100 -0.151 0.000 0.986 409 R CB -0.443 29.787 30.300 -0.117 0.000 0.888 409 R HN 0.458 nan 8.270 nan 0.000 0.444 410 N N 0.606 119.222 118.700 -0.139 0.000 2.368 410 N HA -0.075 4.665 4.740 -0.000 0.000 0.178 410 N C -0.080 175.346 175.510 -0.141 0.000 1.021 410 N CA 0.165 53.135 53.050 -0.133 0.000 0.875 410 N CB 0.614 39.013 38.487 -0.147 0.000 1.020 410 N HN 0.043 nan 8.380 nan 0.000 0.433 411 E N 0.489 120.559 120.200 -0.217 0.000 2.277 411 E HA 0.158 4.508 4.350 -0.000 0.000 0.274 411 E C -0.919 175.703 176.600 0.036 0.000 1.022 411 E CA -0.289 56.016 56.400 -0.158 0.000 0.853 411 E CB 1.534 31.001 29.700 -0.387 0.000 1.086 411 E HN 0.022 nan 8.360 nan 0.000 0.397 412 S N 2.689 118.440 115.700 0.085 0.000 2.576 412 S HA 0.096 4.566 4.470 -0.000 0.000 0.276 412 S C 0.956 175.732 174.600 0.294 0.000 1.339 412 S CA -0.323 57.960 58.200 0.138 0.000 1.039 412 S CB 0.302 63.553 63.200 0.085 0.000 0.902 412 S HN 0.613 nan 8.310 nan 0.000 0.516 413 L N 3.839 125.196 121.223 0.224 0.000 2.622 413 L HA 0.069 4.409 4.340 -0.000 0.000 0.233 413 L C 2.470 179.450 176.870 0.183 0.000 1.156 413 L CA 0.648 55.598 54.840 0.183 0.000 0.866 413 L CB -0.593 41.456 42.059 -0.018 0.000 0.980 413 L HN 0.890 nan 8.230 nan 0.000 0.448 414 A N 0.355 123.264 122.820 0.147 0.000 2.076 414 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 414 A C 2.203 179.861 177.584 0.123 0.000 1.160 414 A CA 1.536 53.628 52.037 0.093 0.000 0.653 414 A CB -0.347 18.694 19.000 0.067 0.000 0.801 414 A HN 0.675 nan 8.150 nan 0.000 0.455 415 Q N -2.142 117.794 119.800 0.226 0.000 2.472 415 Q HA -0.021 4.319 4.340 -0.000 0.000 0.208 415 Q C 0.084 176.275 176.000 0.319 0.000 0.958 415 Q CA 0.412 56.364 55.803 0.248 0.000 0.932 415 Q CB -0.338 28.570 28.738 0.283 0.000 1.007 415 Q HN 0.686 nan 8.270 nan 0.000 0.508 416 Y N 2.027 122.451 120.300 0.206 0.000 2.402 416 Y HA 0.334 4.884 4.550 -0.000 0.000 0.332 416 Y C -1.081 174.861 175.900 0.069 0.000 0.960 416 Y CA -1.219 56.978 58.100 0.161 0.000 1.228 416 Y CB 0.364 38.962 38.460 0.231 0.000 1.120 416 Y HN 0.083 nan 8.280 nan 0.000 0.491 417 N N 6.633 125.084 118.700 -0.416 0.000 2.467 417 N HA -0.164 4.576 4.740 -0.000 0.000 0.294 417 N C -2.304 173.088 175.510 -0.197 0.000 1.361 417 N CA 0.675 53.488 53.050 -0.395 0.000 0.665 417 N CB -0.165 37.927 38.487 -0.659 0.000 0.939 417 N HN 0.479 nan 8.380 nan 0.000 0.520 418 P HA -0.297 nan 4.420 nan 0.000 0.221 418 P C 1.173 178.445 177.300 -0.047 0.000 1.153 418 P CA 1.284 64.357 63.100 -0.044 0.000 0.858 418 P CB 0.248 31.929 31.700 -0.032 0.000 0.783 419 K N -1.194 119.163 120.400 -0.071 0.000 2.283 419 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 419 K C 0.941 177.511 176.600 -0.051 0.000 1.048 419 K CA 0.657 56.911 56.287 -0.056 0.000 0.948 419 K CB -0.399 32.064 32.500 -0.063 0.000 0.742 419 K HN 0.296 nan 8.250 nan 0.000 0.458 420 L N 1.839 123.022 121.223 -0.066 0.000 2.598 420 L HA 0.054 4.394 4.340 -0.000 0.000 0.241 420 L C 0.863 177.725 176.870 -0.013 0.000 1.244 420 L CA -0.297 54.516 54.840 -0.045 0.000 1.198 420 L CB 0.318 42.340 42.059 -0.063 0.000 1.448 420 L HN -0.127 nan 8.230 nan 0.000 0.406 421 D N -0.037 120.361 120.400 -0.004 0.000 2.378 421 D HA -0.071 4.569 4.640 -0.000 0.000 0.222 421 D C 0.893 177.205 176.300 0.019 0.000 0.980 421 D CA 0.365 54.373 54.000 0.014 0.000 0.907 421 D CB 0.397 41.203 40.800 0.011 0.000 0.899 421 D HN 0.142 nan 8.370 nan 0.000 0.527 422 V N 0.505 120.425 119.914 0.010 0.000 3.051 422 V HA 0.111 4.230 4.120 -0.000 0.000 0.306 422 V C 0.311 176.408 176.094 0.004 0.000 1.083 422 V CA -0.197 62.109 62.300 0.010 0.000 1.104 422 V CB 1.134 32.964 31.823 0.010 0.000 1.027 422 V HN -0.069 nan 8.190 nan 0.000 0.483 423 K N 4.109 124.503 120.400 -0.010 0.000 2.156 423 K HA 0.514 4.834 4.320 -0.000 0.000 0.250 423 K C -0.758 175.787 176.600 -0.091 0.000 0.955 423 K CA -0.702 55.563 56.287 -0.037 0.000 0.855 423 K CB 1.462 33.933 32.500 -0.049 0.000 1.101 423 K HN 0.565 nan 8.250 nan 0.000 0.434 424 L N 4.661 125.774 121.223 -0.184 0.000 2.505 424 L HA 0.034 4.374 4.340 -0.000 0.000 0.279 424 L C 0.797 177.555 176.870 -0.185 0.000 1.211 424 L CA 0.091 54.711 54.840 -0.367 0.000 1.059 424 L CB -0.412 41.089 42.059 -0.931 0.000 1.340 424 L HN 0.548 nan 8.230 nan 0.000 0.447 425 L N 2.380 123.546 121.223 -0.095 0.000 2.253 425 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 425 L C -0.178 176.444 176.870 -0.413 0.000 1.078 425 L CA 0.546 55.168 54.840 -0.363 0.000 0.805 425 L CB 0.131 41.780 42.059 -0.685 0.000 0.963 425 L HN 0.394 nan 8.230 nan 0.000 0.459 426 Y N 0.390 120.864 120.300 0.291 0.000 2.363 426 Y HA 0.381 4.931 4.550 -0.000 0.000 0.325 426 Y C -2.316 173.590 175.900 0.011 0.000 0.984 426 Y CA -3.333 54.870 58.100 0.171 0.000 1.248 426 Y CB 0.394 38.908 38.460 0.091 0.000 1.116 426 Y HN -0.151 nan 8.280 nan 0.000 0.470 427 P HA 0.054 nan 4.420 nan 0.000 0.272 427 P C 0.646 177.872 177.300 -0.123 0.000 1.240 427 P CA -0.096 62.765 63.100 -0.399 0.000 0.791 427 P CB 2.083 33.789 31.700 0.010 0.000 0.978 428 V N 0.019 119.877 119.914 -0.092 0.000 2.535 428 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 428 V C 1.055 177.272 176.094 0.205 0.000 1.045 428 V CA 1.543 63.886 62.300 0.071 0.000 1.058 428 V CB -0.916 30.928 31.823 0.035 0.000 0.689 428 V HN 0.954 nan 8.190 nan 0.000 0.461 429 S N 0.587 116.404 115.700 0.195 0.000 3.024 429 S HA -0.172 4.298 4.470 -0.000 0.000 0.819 429 S C 0.682 175.197 174.600 -0.143 0.000 0.863 429 S CA 0.642 58.831 58.200 -0.019 0.000 1.423 429 S CB -0.439 62.785 63.200 0.040 0.000 1.032 429 S HN 0.840 nan 8.310 nan 0.000 0.510 430 K N 3.802 123.710 120.400 -0.820 0.000 2.569 430 K HA 0.097 4.417 4.320 -0.000 0.000 0.193 430 K C -0.291 175.822 176.600 -0.811 0.000 1.026 430 K CA 0.328 55.869 56.287 -1.243 0.000 1.093 430 K CB -0.188 31.242 32.500 -1.784 0.000 0.849 430 K HN 0.641 nan 8.250 nan 0.000 0.509 431 Y N 0.811 121.007 120.300 -0.172 0.000 2.356 431 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 431 Y C 0.873 176.765 175.900 -0.014 0.000 0.958 431 Y CA -1.111 56.935 58.100 -0.091 0.000 1.196 431 Y CB 1.706 40.116 38.460 -0.083 0.000 1.137 431 Y HN -0.028 nan 8.280 nan 0.000 0.485 432 Q N 1.079 120.953 119.800 0.123 0.000 2.546 432 Q HA 0.263 4.603 4.340 -0.000 0.000 0.203 432 Q C -0.298 175.750 176.000 0.080 0.000 0.740 432 Q CA 0.939 56.803 55.803 0.102 0.000 0.879 432 Q CB 1.000 29.802 28.738 0.107 0.000 1.265 432 Q HN 0.628 nan 8.270 nan 0.000 0.585 436 V N 0.879 120.793 119.914 0.000 0.000 2.399 436 V HA 0.346 4.466 4.120 -0.000 0.000 0.245 436 V C 0.402 176.495 176.094 -0.001 0.000 1.089 436 V CA -0.264 62.035 62.300 -0.003 0.000 1.196 436 V CB -0.260 31.559 31.823 -0.007 0.000 1.221 436 V HN 0.469 nan 8.190 nan 0.000 0.482 437 V N 4.871 124.786 119.914 0.002 0.000 3.193 437 V HA 0.680 4.800 4.120 -0.000 0.000 0.320 437 V C 0.095 176.190 176.094 0.002 0.000 1.112 437 V CA -0.984 61.318 62.300 0.003 0.000 1.026 437 V CB 1.668 33.495 31.823 0.008 0.000 1.128 437 V HN 1.012 nan 8.190 nan 0.000 0.452 438 K N 2.822 123.223 120.400 0.002 0.000 4.215 438 K HA -0.142 4.178 4.320 -0.000 0.000 0.318 438 K C 0.161 176.761 176.600 0.000 0.000 1.077 438 K CA 1.216 57.504 56.287 0.002 0.000 0.979 438 K CB -1.843 30.660 32.500 0.005 0.000 1.497 438 K HN 1.121 nan 8.250 nan 0.000 0.436 439 E N -1.427 118.773 120.200 -0.001 0.000 2.330 439 E HA 0.114 4.464 4.350 -0.000 0.000 0.204 439 E C -0.230 176.369 176.600 -0.002 0.000 1.024 439 E CA -0.548 55.852 56.400 -0.002 0.000 1.545 439 E CB 0.479 30.177 29.700 -0.003 0.000 3.224 439 E HN 0.241 nan 8.360 nan 0.000 1.075 444 A N 1.819 124.633 122.820 -0.010 0.000 2.131 444 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 444 A C 2.098 179.609 177.584 -0.122 0.000 1.158 444 A CA 1.798 53.789 52.037 -0.078 0.000 0.665 444 A CB -0.621 18.274 19.000 -0.174 0.000 0.795 444 A HN 0.137 nan 8.150 nan 0.000 0.460 445 V N 0.040 119.912 119.914 -0.071 0.000 2.223 445 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 445 V C 2.281 178.349 176.094 -0.044 0.000 1.045 445 V CA 1.820 64.084 62.300 -0.060 0.000 1.000 445 V CB -1.373 30.427 31.823 -0.038 0.000 0.635 445 V HN 0.588 nan 8.190 nan 0.000 0.445 446 G N 1.142 109.928 108.800 -0.023 0.000 3.325 446 G HA2 0.185 4.145 3.960 -0.000 0.000 0.242 446 G HA3 0.185 4.145 3.960 -0.000 0.000 0.242 446 G C 0.211 175.110 174.900 -0.002 0.000 1.120 446 G CA -0.011 45.081 45.100 -0.012 0.000 1.778 446 G HN 0.456 nan 8.290 nan 0.000 0.610 451 E N 0.460 120.551 120.200 -0.181 0.000 1.997 451 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 451 E C 0.547 177.046 176.600 -0.169 0.000 1.011 451 E CA 1.937 58.204 56.400 -0.221 0.000 0.847 451 E CB -0.265 29.260 29.700 -0.292 0.000 0.787 451 E HN 0.619 nan 8.360 nan 0.000 0.472 452 Y N 0.833 121.103 120.300 -0.050 0.000 2.547 452 Y HA 0.279 4.829 4.550 -0.000 0.000 0.325 452 Y C 1.067 176.955 175.900 -0.020 0.000 1.165 452 Y CA -0.225 57.859 58.100 -0.027 0.000 1.300 452 Y CB -0.957 37.504 38.460 0.001 0.000 1.126 452 Y HN 0.039 nan 8.280 nan 0.000 0.513 453 N N 0.852 119.597 118.700 0.076 0.000 2.290 453 N HA -0.127 4.613 4.740 -0.000 0.000 0.179 453 N C 1.293 176.825 175.510 0.035 0.000 1.016 453 N CA 1.807 54.878 53.050 0.034 0.000 0.871 453 N CB -0.203 38.262 38.487 -0.037 0.000 0.987 453 N HN 0.273 nan 8.380 nan 0.000 0.431 454 T N 0.030 114.533 114.554 -0.085 0.000 2.904 454 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 454 T C 1.633 176.354 174.700 0.034 0.000 1.059 454 T CA 0.811 62.871 62.100 -0.066 0.000 1.137 454 T CB -0.210 68.543 68.868 -0.192 0.000 0.879 454 T HN 0.313 nan 8.240 nan 0.000 0.467 455 Q N -0.110 119.733 119.800 0.072 0.000 2.124 455 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 455 Q C 1.914 177.970 176.000 0.093 0.000 0.977 455 Q CA 1.189 57.045 55.803 0.087 0.000 0.850 455 Q CB -0.330 28.486 28.738 0.130 0.000 0.901 455 Q HN 0.524 nan 8.270 nan 0.000 0.429 456 F N 1.611 121.559 119.950 -0.004 0.000 2.046 456 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 456 F C 2.334 178.123 175.800 -0.019 0.000 1.123 456 F CA 1.880 59.867 58.000 -0.022 0.000 1.199 456 F CB -0.162 38.824 39.000 -0.024 0.000 0.972 456 F HN -0.009 nan 8.300 nan 0.000 0.474 457 Q N 0.445 120.354 119.800 0.181 0.000 2.118 457 Q HA -0.279 4.061 4.340 -0.000 0.000 0.211 457 Q C 2.066 178.045 176.000 -0.036 0.000 0.998 457 Q CA 2.393 58.237 55.803 0.068 0.000 0.872 457 Q CB -0.424 28.370 28.738 0.093 0.000 0.925 457 Q HN 0.441 nan 8.270 nan 0.000 0.414 458 E N -0.239 119.946 120.200 -0.025 0.000 2.047 458 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 458 E C 1.717 178.275 176.600 -0.070 0.000 0.987 458 E CA 1.149 57.529 56.400 -0.032 0.000 0.799 458 E CB 0.026 29.720 29.700 -0.010 0.000 0.752 458 E HN 0.233 nan 8.360 nan 0.000 0.449 459 K N -0.188 120.138 120.400 -0.123 0.000 2.155 459 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 459 K C 2.322 178.797 176.600 -0.208 0.000 1.052 459 K CA 1.051 57.246 56.287 -0.153 0.000 0.948 459 K CB -0.167 32.224 32.500 -0.182 0.000 0.728 459 K HN -0.001 nan 8.250 nan 0.000 0.448 460 S N 0.886 116.362 115.700 -0.374 0.000 2.406 460 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 460 S C 1.932 176.472 174.600 -0.101 0.000 1.020 460 S CA 0.831 58.813 58.200 -0.363 0.000 0.965 460 S CB 0.073 62.907 63.200 -0.610 0.000 0.798 460 S HN 0.215 nan 8.310 nan 0.000 0.488 461 R N 0.537 120.994 120.500 -0.072 0.000 2.092 461 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 461 R C 2.441 178.745 176.300 0.007 0.000 1.119 461 R CA 1.439 57.531 56.100 -0.013 0.000 0.970 461 R CB -0.192 30.104 30.300 -0.008 0.000 0.864 461 R HN 0.531 nan 8.270 nan 0.000 0.440 462 E N -0.403 119.798 120.200 0.002 0.000 2.112 462 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 462 E C 1.549 178.173 176.600 0.039 0.000 0.979 462 E CA 0.675 57.083 56.400 0.013 0.000 0.814 462 E CB 0.020 29.721 29.700 0.002 0.000 0.762 462 E HN 0.290 nan 8.360 nan 0.000 0.460 463 Y N 1.959 122.210 120.300 -0.082 0.000 2.145 463 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 463 Y C 1.810 177.700 175.900 -0.016 0.000 1.145 463 Y CA 2.105 60.163 58.100 -0.070 0.000 1.148 463 Y CB -0.124 38.259 38.460 -0.128 0.000 0.981 463 Y HN 0.072 nan 8.280 nan 0.000 0.507 464 D N -0.294 120.167 120.400 0.102 0.000 2.103 464 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 464 D C 2.339 178.659 176.300 0.033 0.000 0.997 464 D CA 1.427 55.461 54.000 0.055 0.000 0.833 464 D CB -0.341 40.493 40.800 0.057 0.000 0.961 464 D HN 0.253 nan 8.370 nan 0.000 0.447 465 R N 0.072 120.585 120.500 0.022 0.000 2.112 465 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 465 R C 2.570 178.872 176.300 0.003 0.000 1.137 465 R CA 0.920 57.029 56.100 0.015 0.000 0.944 465 R CB -0.742 29.563 30.300 0.008 0.000 0.857 465 R HN 0.285 nan 8.270 nan 0.000 0.435 466 L N -1.086 120.117 121.223 -0.033 0.000 2.017 466 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 466 L C 2.449 179.283 176.870 -0.060 0.000 1.073 466 L CA 1.374 56.177 54.840 -0.062 0.000 0.745 466 L CB -0.657 41.333 42.059 -0.116 0.000 0.894 466 L HN 0.215 nan 8.230 nan 0.000 0.432 467 Y N 1.126 121.273 120.300 -0.254 0.000 2.256 467 Y HA -0.313 4.237 4.550 -0.000 0.000 0.288 467 Y C 2.618 178.526 175.900 0.013 0.000 1.155 467 Y CA 1.953 59.927 58.100 -0.209 0.000 1.203 467 Y CB 0.044 38.285 38.460 -0.364 0.000 0.980 467 Y HN 0.224 nan 8.280 nan 0.000 0.530 468 E N 0.809 121.084 120.200 0.125 0.000 2.015 468 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 468 E C 2.080 178.699 176.600 0.031 0.000 0.991 468 E CA 1.993 58.445 56.400 0.088 0.000 0.802 468 E CB -0.572 29.175 29.700 0.079 0.000 0.759 468 E HN 0.570 nan 8.360 nan 0.000 0.447 469 E N -1.322 118.896 120.200 0.029 0.000 2.130 469 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 469 E C 2.021 178.639 176.600 0.030 0.000 0.998 469 E CA 1.377 57.789 56.400 0.022 0.000 0.806 469 E CB -0.430 29.282 29.700 0.019 0.000 0.738 469 E HN 0.458 nan 8.360 nan 0.000 0.459 470 Y N 0.858 121.078 120.300 -0.134 0.000 2.145 470 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 470 Y C 2.291 178.129 175.900 -0.103 0.000 1.145 470 Y CA 2.313 60.313 58.100 -0.166 0.000 1.148 470 Y CB -0.513 37.735 38.460 -0.353 0.000 0.981 470 Y HN 0.036 nan 8.280 nan 0.000 0.507 471 T N 0.417 114.862 114.554 -0.181 0.000 2.904 471 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 471 T C 1.934 176.553 174.700 -0.135 0.000 1.059 471 T CA 1.174 63.145 62.100 -0.214 0.000 1.137 471 T CB -0.252 68.542 68.868 -0.124 0.000 0.879 471 T HN 0.287 nan 8.240 nan 0.000 0.467 472 R N 0.896 121.349 120.500 -0.078 0.000 2.062 472 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 472 R C 2.510 178.766 176.300 -0.073 0.000 1.136 472 R CA 1.711 57.777 56.100 -0.055 0.000 0.948 472 R CB -0.618 29.667 30.300 -0.025 0.000 0.845 472 R HN 0.287 nan 8.270 nan 0.000 0.430 473 T N 0.137 114.652 114.554 -0.064 0.000 2.652 473 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 473 T C 1.833 176.442 174.700 -0.153 0.000 1.039 473 T CA 1.810 63.876 62.100 -0.057 0.000 1.153 473 T CB -0.467 68.421 68.868 0.035 0.000 0.863 473 T HN 0.402 nan 8.240 nan 0.000 0.428 474 S N 1.044 116.600 115.700 -0.239 0.000 2.372 474 S HA -0.286 4.184 4.470 -0.000 0.000 0.227 474 S C 2.119 176.555 174.600 -0.275 0.000 1.044 474 S CA 1.965 59.916 58.200 -0.415 0.000 1.050 474 S CB -0.427 62.523 63.200 -0.417 0.000 0.901 474 S HN 0.593 nan 8.310 nan 0.000 0.447 475 Q N -0.087 119.605 119.800 -0.180 0.000 2.137 475 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 475 Q C 2.283 178.220 176.000 -0.106 0.000 0.960 475 Q CA 1.287 57.015 55.803 -0.126 0.000 0.847 475 Q CB -0.172 28.513 28.738 -0.088 0.000 0.915 475 Q HN 0.686 nan 8.270 nan 0.000 0.448 476 E N 1.011 121.152 120.200 -0.097 0.000 2.033 476 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 476 E C 1.737 178.284 176.600 -0.089 0.000 1.011 476 E CA 1.410 57.764 56.400 -0.076 0.000 0.815 476 E CB -0.144 29.518 29.700 -0.062 0.000 0.755 476 E HN 0.272 nan 8.360 nan 0.000 0.451 477 I N 0.342 120.836 120.570 -0.127 0.000 2.113 477 I HA -0.368 3.802 4.170 -0.000 0.000 0.242 477 I C 2.601 178.644 176.117 -0.123 0.000 1.064 477 I CA 1.526 62.740 61.300 -0.143 0.000 1.320 477 I CB -0.304 37.553 38.000 -0.238 0.000 1.028 477 I HN 0.264 nan 8.210 nan 0.000 0.406 478 Q N 0.645 120.363 119.800 -0.136 0.000 2.096 478 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 478 Q C 2.141 178.097 176.000 -0.073 0.000 0.982 478 Q CA 1.939 57.679 55.803 -0.106 0.000 0.850 478 Q CB -0.281 28.393 28.738 -0.107 0.000 0.901 478 Q HN 0.438 nan 8.270 nan 0.000 0.422 479 M N -0.280 119.279 119.600 -0.067 0.000 2.080 479 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 479 M C 2.031 178.308 176.300 -0.039 0.000 1.068 479 M CA 1.892 57.161 55.300 -0.051 0.000 1.109 479 M CB -0.276 32.297 32.600 -0.047 0.000 1.342 479 M HN 0.106 nan 8.290 nan 0.000 0.405 480 K N -0.296 120.083 120.400 -0.035 0.000 2.063 480 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 480 K C 2.053 178.650 176.600 -0.004 0.000 1.048 480 K CA 1.332 57.613 56.287 -0.011 0.000 0.928 480 K CB -0.224 32.267 32.500 -0.015 0.000 0.713 480 K HN 0.293 nan 8.250 nan 0.000 0.442 481 R N 0.247 120.730 120.500 -0.028 0.000 2.091 481 R HA -0.123 4.216 4.340 -0.000 0.000 0.238 481 R C 2.610 178.902 176.300 -0.014 0.000 1.136 481 R CA 1.988 58.074 56.100 -0.023 0.000 0.959 481 R CB -0.451 29.822 30.300 -0.044 0.000 0.856 481 R HN 0.400 nan 8.270 nan 0.000 0.437 482 T N -1.930 112.609 114.554 -0.026 0.000 2.951 482 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 482 T C 1.939 176.620 174.700 -0.032 0.000 1.073 482 T CA 0.885 62.968 62.100 -0.029 0.000 1.134 482 T CB 0.034 68.879 68.868 -0.039 0.000 0.884 482 T HN 0.220 nan 8.240 nan 0.000 0.479 483 A N 1.366 124.171 122.820 -0.025 0.000 1.898 483 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 483 A C 2.315 179.934 177.584 0.058 0.000 1.181 483 A CA 1.204 53.217 52.037 -0.040 0.000 0.620 483 A CB -0.786 18.209 19.000 -0.008 0.000 0.819 483 A HN 0.573 nan 8.150 nan 0.000 0.442 484 I N -0.250 120.394 120.570 0.122 0.000 2.286 484 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 484 I C 2.464 178.657 176.117 0.126 0.000 1.115 484 I CA 1.554 62.961 61.300 0.178 0.000 1.392 484 I CB -0.290 37.763 38.000 0.087 0.000 1.065 484 I HN 0.424 nan 8.210 nan 0.000 0.418 485 E N 0.615 120.846 120.200 0.052 0.000 2.110 485 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 485 E C 2.343 178.954 176.600 0.018 0.000 0.988 485 E CA 1.199 57.616 56.400 0.028 0.000 0.804 485 E CB -0.179 29.523 29.700 0.003 0.000 0.745 485 E HN 0.537 nan 8.360 nan 0.000 0.458 486 A N 0.919 123.723 122.820 -0.026 0.000 1.877 486 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 486 A C 1.878 179.416 177.584 -0.077 0.000 1.186 486 A CA 1.105 53.087 52.037 -0.092 0.000 0.620 486 A CB -0.767 18.117 19.000 -0.194 0.000 0.822 486 A HN 0.152 nan 8.150 nan 0.000 0.443 487 F N 1.135 121.072 119.950 -0.023 0.000 2.091 487 F HA -0.234 4.292 4.527 -0.000 0.000 0.299 487 F C 2.316 178.103 175.800 -0.021 0.000 1.103 487 F CA 1.761 59.742 58.000 -0.032 0.000 1.228 487 F CB -0.651 38.323 39.000 -0.043 0.000 0.984 487 F HN 0.238 nan 8.300 nan 0.000 0.477 488 N N 0.081 118.888 118.700 0.178 0.000 2.094 488 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 488 N C 1.875 177.433 175.510 0.079 0.000 1.023 488 N CA 1.494 54.603 53.050 0.098 0.000 0.857 488 N CB -0.500 38.025 38.487 0.064 0.000 1.013 488 N HN 0.286 nan 8.380 nan 0.000 0.426 489 E N 0.083 120.323 120.200 0.065 0.000 2.107 489 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 489 E C 1.665 178.316 176.600 0.084 0.000 0.982 489 E CA 0.962 57.394 56.400 0.053 0.000 0.809 489 E CB -0.227 29.488 29.700 0.026 0.000 0.756 489 E HN 0.239 nan 8.360 nan 0.000 0.459 490 T N 0.593 115.206 114.554 0.099 0.000 2.674 490 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 490 T C 1.894 176.737 174.700 0.237 0.000 1.039 490 T CA 1.574 63.773 62.100 0.164 0.000 1.150 490 T CB -0.325 68.603 68.868 0.101 0.000 0.864 490 T HN 0.128 nan 8.240 nan 0.000 0.427 491 I N 0.889 121.549 120.570 0.150 0.000 2.127 491 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 491 I C 2.674 178.877 176.117 0.144 0.000 1.075 491 I CA 1.399 62.771 61.300 0.120 0.000 1.334 491 I CB -0.356 37.678 38.000 0.058 0.000 1.040 491 I HN 0.177 nan 8.210 nan 0.000 0.405 492 K N 1.213 121.676 120.400 0.105 0.000 2.089 492 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 492 K C 2.101 178.752 176.600 0.085 0.000 1.048 492 K CA 1.780 58.114 56.287 0.078 0.000 0.926 492 K CB -0.176 32.356 32.500 0.054 0.000 0.714 492 K HN 0.323 nan 8.250 nan 0.000 0.448 493 I N -0.106 120.533 120.570 0.115 0.000 2.315 493 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 493 I C 1.843 177.970 176.117 0.017 0.000 1.117 493 I CA 0.997 62.331 61.300 0.057 0.000 1.404 493 I CB -0.187 37.840 38.000 0.044 0.000 1.071 493 I HN 0.088 nan 8.210 nan 0.000 0.419 494 F N 1.136 121.076 119.950 -0.018 0.000 2.293 494 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 494 F C 2.543 178.319 175.800 -0.040 0.000 1.089 494 F CA 0.930 58.911 58.000 -0.031 0.000 1.377 494 F CB -0.272 38.711 39.000 -0.028 0.000 1.051 494 F HN 0.023 nan 8.300 nan 0.000 0.511 495 E N 0.297 120.580 120.200 0.137 0.000 2.077 495 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 495 E C 1.965 178.580 176.600 0.025 0.000 0.989 495 E CA 1.206 57.643 56.400 0.062 0.000 0.800 495 E CB -0.445 29.287 29.700 0.053 0.000 0.746 495 E HN 0.529 nan 8.360 nan 0.000 0.452 496 E N 0.567 120.774 120.200 0.012 0.000 2.204 496 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 496 E C 2.060 178.634 176.600 -0.043 0.000 0.990 496 E CA 0.802 57.194 56.400 -0.012 0.000 0.821 496 E CB 0.047 29.734 29.700 -0.022 0.000 0.750 496 E HN 0.035 nan 8.360 nan 0.000 0.477 497 Q N -0.213 119.538 119.800 -0.082 0.000 2.167 497 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 497 Q C 1.860 177.815 176.000 -0.075 0.000 0.970 497 Q CA 1.325 57.052 55.803 -0.127 0.000 0.855 497 Q CB -0.137 28.464 28.738 -0.228 0.000 0.911 497 Q HN 0.331 nan 8.270 nan 0.000 0.438 498 C N -0.367 118.908 119.300 -0.041 0.000 2.489 498 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 498 C C 2.352 177.377 174.990 0.057 0.000 1.266 498 C CA 0.456 59.471 59.018 -0.005 0.000 1.707 498 C CB -0.963 26.754 27.740 -0.037 0.000 2.059 498 C HN 0.468 nan 8.230 nan 0.000 0.481 499 Q N 0.843 120.670 119.800 0.044 0.000 2.368 499 Q HA -0.121 4.219 4.340 -0.000 0.000 0.210 499 Q C 2.091 178.133 176.000 0.070 0.000 0.982 499 Q CA 1.813 57.653 55.803 0.061 0.000 0.884 499 Q CB -0.426 28.340 28.738 0.045 0.000 0.933 499 Q HN 0.725 nan 8.270 nan 0.000 0.460 500 T N -0.495 114.075 114.554 0.026 0.000 2.901 500 T HA -0.122 4.228 4.350 -0.000 0.000 0.252 500 T C 1.523 176.235 174.700 0.020 0.000 1.035 500 T CA 1.179 63.274 62.100 -0.008 0.000 1.142 500 T CB -0.087 68.697 68.868 -0.140 0.000 0.869 500 T HN 0.524 nan 8.240 nan 0.000 0.442 501 Q N 0.994 120.805 119.800 0.018 0.000 2.451 501 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 501 Q C 1.516 177.617 176.000 0.168 0.000 0.947 501 Q CA 0.861 56.703 55.803 0.066 0.000 0.937 501 Q CB -0.071 28.694 28.738 0.045 0.000 1.025 501 Q HN 0.463 nan 8.270 nan 0.000 0.511 502 E N 0.449 120.757 120.200 0.179 0.000 2.318 502 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 502 E C 1.803 178.499 176.600 0.160 0.000 0.998 502 E CA -0.029 56.471 56.400 0.166 0.000 0.859 502 E CB 0.245 30.042 29.700 0.161 0.000 0.812 502 E HN 0.334 nan 8.360 nan 0.000 0.492 503 R N -0.260 120.365 120.500 0.207 0.000 2.092 503 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 503 R C 1.455 177.869 176.300 0.190 0.000 1.119 503 R CA 1.212 57.432 56.100 0.200 0.000 0.970 503 R CB 0.050 30.511 30.300 0.269 0.000 0.864 503 R HN 0.208 nan 8.270 nan 0.000 0.440 504 Y N -0.687 119.638 120.300 0.043 0.000 2.436 504 Y HA -0.005 4.545 4.550 -0.000 0.000 0.288 504 Y C 2.631 178.560 175.900 0.049 0.000 1.112 504 Y CA 0.818 58.932 58.100 0.024 0.000 1.220 504 Y CB -0.192 38.233 38.460 -0.060 0.000 1.073 504 Y HN 0.068 nan 8.280 nan 0.000 0.552 505 S N -0.060 115.771 115.700 0.218 0.000 2.377 505 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 505 S C 2.017 176.735 174.600 0.196 0.000 1.030 505 S CA 1.092 59.404 58.200 0.186 0.000 0.970 505 S CB -0.339 62.942 63.200 0.134 0.000 0.830 505 S HN 0.318 nan 8.310 nan 0.000 0.473 506 K N 1.182 121.668 120.400 0.144 0.000 2.113 506 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 506 K C 1.610 178.271 176.600 0.101 0.000 1.047 506 K CA 1.597 57.944 56.287 0.100 0.000 0.928 506 K CB -0.099 32.443 32.500 0.070 0.000 0.716 506 K HN 0.519 nan 8.250 nan 0.000 0.446 507 E N -1.245 119.036 120.200 0.136 0.000 2.419 507 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 507 E C 0.091 176.741 176.600 0.084 0.000 1.040 507 E CA 0.066 56.515 56.400 0.082 0.000 0.900 507 E CB 0.451 30.174 29.700 0.038 0.000 1.054 507 E HN 0.355 nan 8.360 nan 0.000 0.462 508 Y N -0.932 119.376 120.300 0.012 0.000 2.572 508 Y HA 0.183 4.733 4.550 -0.000 0.000 0.274 508 Y C 1.705 177.684 175.900 0.133 0.000 1.135 508 Y CA -0.417 57.689 58.100 0.009 0.000 1.230 508 Y CB 0.359 38.883 38.460 0.107 0.000 1.293 508 Y HN 0.013 nan 8.280 nan 0.000 0.501 509 I N 0.424 121.168 120.570 0.290 0.000 2.361 509 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 509 I C 1.280 177.482 176.117 0.142 0.000 1.133 509 I CA 1.880 63.314 61.300 0.222 0.000 1.413 509 I CB 0.236 38.312 38.000 0.128 0.000 1.073 509 I HN 0.237 nan 8.210 nan 0.000 0.424 510 E N 0.038 120.282 120.200 0.074 0.000 2.385 510 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 510 E C 1.907 178.487 176.600 -0.032 0.000 1.013 510 E CA 0.183 56.595 56.400 0.020 0.000 0.866 510 E CB 0.161 29.862 29.700 0.002 0.000 0.832 510 E HN 0.278 nan 8.360 nan 0.000 0.500 511 K N -0.101 120.239 120.400 -0.101 0.000 2.186 511 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 511 K C 1.228 177.693 176.600 -0.226 0.000 1.052 511 K CA 0.637 56.776 56.287 -0.247 0.000 0.965 511 K CB 0.118 32.316 32.500 -0.504 0.000 0.746 511 K HN 0.147 nan 8.250 nan 0.000 0.457 512 F N 0.978 120.919 119.950 -0.014 0.000 2.416 512 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 512 F C 2.087 177.889 175.800 0.004 0.000 1.099 512 F CA 0.670 58.676 58.000 0.010 0.000 1.427 512 F CB 0.293 39.322 39.000 0.048 0.000 1.079 512 F HN -0.124 nan 8.300 nan 0.000 0.536 513 K N -0.010 120.490 120.400 0.167 0.000 2.432 513 K HA -0.039 4.281 4.320 -0.000 0.000 0.196 513 K C 1.890 178.521 176.600 0.051 0.000 1.038 513 K CA 0.353 56.696 56.287 0.093 0.000 0.986 513 K CB 0.077 32.616 32.500 0.065 0.000 0.782 513 K HN 0.198 nan 8.250 nan 0.000 0.485 514 R N 0.910 121.426 120.500 0.028 0.000 2.066 514 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 514 R C 1.460 177.771 176.300 0.019 0.000 1.131 514 R CA 1.328 57.428 56.100 0.001 0.000 0.955 514 R CB -0.065 30.210 30.300 -0.042 0.000 0.851 514 R HN 0.208 nan 8.270 nan 0.000 0.432 515 E N 0.067 120.296 120.200 0.047 0.000 2.511 515 E HA 0.024 4.373 4.350 -0.000 0.000 0.196 515 E C 0.979 177.625 176.600 0.075 0.000 1.066 515 E CA 0.737 57.178 56.400 0.068 0.000 0.871 515 E CB 0.068 29.840 29.700 0.120 0.000 0.863 515 E HN 0.515 nan 8.360 nan 0.000 0.520 516 G N 2.675 111.517 108.800 0.069 0.000 2.233 516 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 516 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 516 G C 0.067 175.005 174.900 0.063 0.000 1.011 516 G CA 0.609 45.742 45.100 0.055 0.000 0.762 516 G HN 0.481 nan 8.290 nan 0.000 0.511 517 N N 0.308 119.072 118.700 0.107 0.000 2.719 517 N HA 0.269 5.009 4.740 -0.000 0.000 0.243 517 N C 0.324 175.842 175.510 0.014 0.000 1.104 517 N CA -0.181 52.917 53.050 0.080 0.000 0.981 517 N CB 0.262 38.858 38.487 0.182 0.000 1.290 517 N HN 0.615 nan 8.380 nan 0.000 0.513 518 E N 1.941 122.136 120.200 -0.009 0.000 2.504 518 E HA 0.178 4.528 4.350 -0.000 0.000 0.253 518 E C 0.315 176.874 176.600 -0.068 0.000 1.151 518 E CA -0.378 56.001 56.400 -0.035 0.000 0.972 518 E CB 0.976 30.670 29.700 -0.009 0.000 1.247 518 E HN 0.406 nan 8.360 nan 0.000 0.519 519 K N -0.602 119.761 120.400 -0.062 0.000 3.658 519 K HA -0.335 3.985 4.320 -0.000 0.000 0.372 519 K C 1.413 177.946 176.600 -0.111 0.000 0.598 519 K CA 1.854 58.100 56.287 -0.069 0.000 1.635 519 K CB -0.879 31.587 32.500 -0.056 0.000 1.178 519 K HN 0.393 nan 8.250 nan 0.000 0.470 520 E N 1.185 121.272 120.200 -0.188 0.000 2.106 520 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 520 E C 1.609 178.049 176.600 -0.267 0.000 0.984 520 E CA 1.664 57.877 56.400 -0.311 0.000 0.806 520 E CB -0.001 29.322 29.700 -0.628 0.000 0.750 520 E HN 0.496 nan 8.360 nan 0.000 0.458 521 I N 0.637 121.087 120.570 -0.200 0.000 2.361 521 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 521 I C 2.392 178.488 176.117 -0.034 0.000 1.133 521 I CA 1.226 62.481 61.300 -0.074 0.000 1.413 521 I CB -0.274 37.716 38.000 -0.016 0.000 1.073 521 I HN 0.224 nan 8.210 nan 0.000 0.424 522 Q N 1.388 121.164 119.800 -0.039 0.000 2.084 522 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 522 Q C 2.191 178.206 176.000 0.026 0.000 0.978 522 Q CA 1.678 57.479 55.803 -0.003 0.000 0.844 522 Q CB -0.156 28.574 28.738 -0.013 0.000 0.898 522 Q HN 0.270 nan 8.270 nan 0.000 0.426 523 R N 0.175 120.666 120.500 -0.014 0.000 2.092 523 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 523 R C 2.439 178.780 176.300 0.069 0.000 1.119 523 R CA 1.382 57.487 56.100 0.010 0.000 0.970 523 R CB -0.803 29.468 30.300 -0.048 0.000 0.864 523 R HN 0.424 nan 8.270 nan 0.000 0.440 524 I N 0.783 121.373 120.570 0.034 0.000 2.286 524 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 524 I C 2.223 178.400 176.117 0.102 0.000 1.115 524 I CA 1.124 62.462 61.300 0.063 0.000 1.392 524 I CB -0.185 37.848 38.000 0.055 0.000 1.065 524 I HN 0.041 nan 8.210 nan 0.000 0.418 525 M N -0.754 118.896 119.600 0.084 0.000 2.492 525 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 525 M C 2.174 178.567 176.300 0.156 0.000 1.090 525 M CA 1.390 56.746 55.300 0.094 0.000 1.110 525 M CB -1.280 31.336 32.600 0.027 0.000 1.407 525 M HN 0.315 nan 8.290 nan 0.000 0.470 526 H N 0.870 119.977 119.070 0.062 0.000 2.363 526 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 526 H C 1.964 177.333 175.328 0.069 0.000 1.074 526 H CA 1.893 57.975 56.048 0.056 0.000 1.354 526 H CB 0.037 29.815 29.762 0.026 0.000 1.397 526 H HN 0.341 nan 8.280 nan 0.000 0.516 527 N N -0.621 118.153 118.700 0.124 0.000 2.120 527 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 527 N C 1.759 177.293 175.510 0.040 0.000 1.024 527 N CA 1.282 54.367 53.050 0.059 0.000 0.852 527 N CB -0.298 38.243 38.487 0.090 0.000 1.003 527 N HN 0.450 nan 8.380 nan 0.000 0.424 528 Y N 1.570 121.858 120.300 -0.020 0.000 2.165 528 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 528 Y C 1.450 177.330 175.900 -0.034 0.000 1.155 528 Y CA 1.893 59.984 58.100 -0.015 0.000 1.164 528 Y CB -0.177 38.286 38.460 0.005 0.000 0.978 528 Y HN 0.080 nan 8.280 nan 0.000 0.513 529 D N -0.740 119.707 120.400 0.079 0.000 2.347 529 D HA -0.039 4.601 4.640 -0.000 0.000 0.213 529 D C 1.834 178.062 176.300 -0.120 0.000 0.985 529 D CA 0.729 54.720 54.000 -0.015 0.000 0.879 529 D CB -0.005 40.806 40.800 0.018 0.000 0.919 529 D HN 0.315 nan 8.370 nan 0.000 0.526 530 K N -0.165 120.135 120.400 -0.167 0.000 2.076 530 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 530 K C 1.747 178.299 176.600 -0.080 0.000 1.051 530 K CA 0.261 56.465 56.287 -0.139 0.000 0.949 530 K CB 0.056 32.468 32.500 -0.145 0.000 0.726 530 K HN 0.010 nan 8.250 nan 0.000 0.443 531 L N 1.782 122.951 121.223 -0.089 0.000 2.056 531 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 531 L C 2.083 178.894 176.870 -0.097 0.000 1.078 531 L CA 1.813 56.619 54.840 -0.056 0.000 0.749 531 L CB -0.385 41.613 42.059 -0.101 0.000 0.901 531 L HN -0.023 nan 8.230 nan 0.000 0.433 532 K N -0.857 119.412 120.400 -0.219 0.000 2.057 532 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 532 K C 2.328 178.862 176.600 -0.110 0.000 1.049 532 K CA 1.543 57.706 56.287 -0.208 0.000 0.931 532 K CB -0.392 31.945 32.500 -0.271 0.000 0.714 532 K HN 0.402 nan 8.250 nan 0.000 0.440 533 S N 0.397 116.041 115.700 -0.093 0.000 2.382 533 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 533 S C 2.017 176.573 174.600 -0.074 0.000 1.027 533 S CA 1.266 59.424 58.200 -0.071 0.000 0.991 533 S CB -0.094 63.068 63.200 -0.063 0.000 0.823 533 S HN 0.273 nan 8.310 nan 0.000 0.469 534 R N 1.029 121.487 120.500 -0.069 0.000 2.092 534 R HA 0.156 4.496 4.340 -0.000 0.000 0.231 534 R C 2.046 178.248 176.300 -0.164 0.000 1.119 534 R CA 1.500 57.544 56.100 -0.094 0.000 0.970 534 R CB -0.737 29.551 30.300 -0.021 0.000 0.864 534 R HN 0.519 nan 8.270 nan 0.000 0.440 535 I N -0.168 120.335 120.570 -0.112 0.000 2.208 535 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 535 I C 2.012 178.059 176.117 -0.117 0.000 1.097 535 I CA 1.545 62.775 61.300 -0.116 0.000 1.363 535 I CB -0.223 37.751 38.000 -0.044 0.000 1.051 535 I HN 0.168 nan 8.210 nan 0.000 0.413 536 S N -0.093 115.549 115.700 -0.096 0.000 2.368 536 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 536 S C 1.917 176.452 174.600 -0.108 0.000 1.030 536 S CA 1.279 59.426 58.200 -0.089 0.000 0.999 536 S CB -0.241 62.917 63.200 -0.069 0.000 0.844 536 S HN 0.425 nan 8.310 nan 0.000 0.459 537 E N 0.445 120.576 120.200 -0.114 0.000 2.031 537 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 537 E C 1.995 178.507 176.600 -0.147 0.000 0.994 537 E CA 1.231 57.561 56.400 -0.117 0.000 0.800 537 E CB -0.210 29.426 29.700 -0.107 0.000 0.752 537 E HN 0.487 nan 8.360 nan 0.000 0.447 538 I N 0.816 121.279 120.570 -0.179 0.000 2.179 538 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 538 I C 2.441 178.407 176.117 -0.252 0.000 1.088 538 I CA 0.932 62.124 61.300 -0.180 0.000 1.357 538 I CB -0.280 37.596 38.000 -0.207 0.000 1.051 538 I HN 0.121 nan 8.210 nan 0.000 0.409 539 I N 0.641 121.094 120.570 -0.195 0.000 2.194 539 I HA -0.367 3.803 4.170 -0.000 0.000 0.246 539 I C 2.234 178.215 176.117 -0.226 0.000 1.093 539 I CA 1.579 62.766 61.300 -0.187 0.000 1.355 539 I CB -0.454 37.475 38.000 -0.118 0.000 1.046 539 I HN 0.332 nan 8.210 nan 0.000 0.413 540 D N 0.084 120.366 120.400 -0.197 0.000 2.144 540 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 540 D C 2.339 178.490 176.300 -0.248 0.000 0.978 540 D CA 1.227 55.118 54.000 -0.182 0.000 0.833 540 D CB 0.148 40.871 40.800 -0.128 0.000 0.961 540 D HN 0.222 nan 8.370 nan 0.000 0.470 541 S N 0.402 115.910 115.700 -0.319 0.000 2.370 541 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 541 S C 1.879 176.035 174.600 -0.740 0.000 1.033 541 S CA 1.049 59.000 58.200 -0.415 0.000 1.011 541 S CB 0.016 63.020 63.200 -0.326 0.000 0.852 541 S HN 0.287 nan 8.310 nan 0.000 0.457 542 R N 1.278 121.170 120.500 -1.013 0.000 2.062 542 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 542 R C 2.457 178.531 176.300 -0.377 0.000 1.136 542 R CA 1.291 56.860 56.100 -0.884 0.000 0.948 542 R CB -0.292 29.616 30.300 -0.654 0.000 0.845 542 R HN 0.205 nan 8.270 nan 0.000 0.430 543 R N 0.409 120.742 120.500 -0.279 0.000 2.103 543 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 543 R C 2.443 178.662 176.300 -0.135 0.000 1.142 543 R CA 1.901 57.903 56.100 -0.164 0.000 0.960 543 R CB -0.222 29.999 30.300 -0.133 0.000 0.858 543 R HN 0.250 nan 8.270 nan 0.000 0.439 544 R N 0.143 120.551 120.500 -0.153 0.000 2.091 544 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 544 R C 2.307 178.557 176.300 -0.083 0.000 1.136 544 R CA 1.444 57.480 56.100 -0.106 0.000 0.959 544 R CB -0.288 29.949 30.300 -0.105 0.000 0.856 544 R HN 0.182 nan 8.270 nan 0.000 0.437 545 L N 1.372 122.533 121.223 -0.104 0.000 2.093 545 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 545 L C 1.694 178.543 176.870 -0.035 0.000 1.085 545 L CA 1.801 56.617 54.840 -0.040 0.000 0.755 545 L CB -0.312 41.754 42.059 0.012 0.000 0.904 545 L HN 0.177 nan 8.230 nan 0.000 0.435 546 E N -0.345 119.820 120.200 -0.059 0.000 2.058 546 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 546 E C 1.849 178.428 176.600 -0.036 0.000 0.997 546 E CA 1.546 57.920 56.400 -0.043 0.000 0.801 546 E CB -0.179 29.489 29.700 -0.054 0.000 0.746 546 E HN 0.721 nan 8.360 nan 0.000 0.450 547 E N 0.647 120.823 120.200 -0.041 0.000 2.427 547 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 547 E C 0.780 177.366 176.600 -0.024 0.000 1.028 547 E CA 0.822 57.203 56.400 -0.031 0.000 0.864 547 E CB 0.089 29.769 29.700 -0.034 0.000 0.813 547 E HN 0.164 nan 8.360 nan 0.000 0.514 548 D N 1.026 121.411 120.400 -0.025 0.000 2.183 548 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 548 D C 1.852 178.142 176.300 -0.016 0.000 0.962 548 D CA 0.362 54.352 54.000 -0.017 0.000 0.849 548 D CB -0.047 40.745 40.800 -0.014 0.000 0.978 548 D HN 0.147 nan 8.370 nan 0.000 0.488 549 L N 1.372 122.584 121.223 -0.019 0.000 1.994 549 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 549 L C 1.964 178.821 176.870 -0.022 0.000 1.071 549 L CA 1.917 56.743 54.840 -0.023 0.000 0.745 549 L CB -0.457 41.588 42.059 -0.024 0.000 0.892 549 L HN -0.088 nan 8.230 nan 0.000 0.431 550 K N -0.290 120.099 120.400 -0.018 0.000 2.209 550 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 550 K C 2.007 178.606 176.600 -0.002 0.000 1.048 550 K CA 1.733 58.014 56.287 -0.011 0.000 0.940 550 K CB -0.461 32.032 32.500 -0.011 0.000 0.729 550 K HN 0.211 nan 8.250 nan 0.000 0.451 551 K N 1.065 121.462 120.400 -0.005 0.000 2.026 551 K HA -0.061 4.258 4.320 -0.000 0.000 0.208 551 K C 2.216 178.821 176.600 0.008 0.000 1.048 551 K CA 1.617 57.904 56.287 0.000 0.000 0.929 551 K CB -0.255 32.242 32.500 -0.004 0.000 0.713 551 K HN 0.318 nan 8.250 nan 0.000 0.439 552 Q N -0.307 119.495 119.800 0.003 0.000 2.084 552 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 552 Q C 2.073 178.093 176.000 0.034 0.000 0.978 552 Q CA 1.558 57.367 55.803 0.009 0.000 0.844 552 Q CB -0.254 28.475 28.738 -0.015 0.000 0.898 552 Q HN 0.461 nan 8.270 nan 0.000 0.426 553 A N 1.017 123.847 122.820 0.016 0.000 1.908 553 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 553 A C 2.303 179.943 177.584 0.094 0.000 1.181 553 A CA 1.878 53.939 52.037 0.039 0.000 0.627 553 A CB -0.668 18.335 19.000 0.005 0.000 0.818 553 A HN 0.406 nan 8.150 nan 0.000 0.445 554 A N -0.553 122.300 122.820 0.056 0.000 1.902 554 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 554 A C 2.015 179.632 177.584 0.056 0.000 1.181 554 A CA 1.849 53.916 52.037 0.049 0.000 0.623 554 A CB -0.548 18.467 19.000 0.026 0.000 0.818 554 A HN 0.657 nan 8.150 nan 0.000 0.443 555 E N -1.766 118.469 120.200 0.058 0.000 2.110 555 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 555 E C 1.780 178.429 176.600 0.081 0.000 0.988 555 E CA 1.377 57.809 56.400 0.054 0.000 0.804 555 E CB -0.278 29.448 29.700 0.044 0.000 0.745 555 E HN 0.742 nan 8.360 nan 0.000 0.458 556 Y N 1.084 121.373 120.300 -0.018 0.000 2.163 556 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 556 Y C 2.086 178.007 175.900 0.035 0.000 1.136 556 Y CA 1.709 59.797 58.100 -0.020 0.000 1.147 556 Y CB -0.025 38.391 38.460 -0.075 0.000 0.987 556 Y HN -0.117 nan 8.280 nan 0.000 0.509 557 R N -0.158 120.369 120.500 0.045 0.000 2.159 557 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 557 R C 2.068 178.329 176.300 -0.066 0.000 1.131 557 R CA 1.474 57.556 56.100 -0.030 0.000 0.982 557 R CB -0.252 30.082 30.300 0.057 0.000 0.868 557 R HN 0.317 nan 8.270 nan 0.000 0.453 558 E N 1.059 121.238 120.200 -0.036 0.000 2.072 558 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 558 E C 1.774 178.338 176.600 -0.060 0.000 0.982 558 E CA 1.031 57.410 56.400 -0.035 0.000 0.803 558 E CB 0.005 29.698 29.700 -0.011 0.000 0.755 558 E HN 0.107 nan 8.360 nan 0.000 0.453 559 I N 1.323 121.851 120.570 -0.071 0.000 2.163 559 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 559 I C 2.081 178.113 176.117 -0.143 0.000 1.085 559 I CA 1.538 62.795 61.300 -0.072 0.000 1.347 559 I CB -1.349 36.652 38.000 0.003 0.000 1.044 559 I HN 0.221 nan 8.210 nan 0.000 0.408 560 D N 1.291 121.575 120.400 -0.192 0.000 2.104 560 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 560 D C 2.208 178.416 176.300 -0.153 0.000 0.994 560 D CA 1.344 55.201 54.000 -0.238 0.000 0.830 560 D CB 0.044 40.718 40.800 -0.210 0.000 0.959 560 D HN 0.255 nan 8.370 nan 0.000 0.452 561 K N -0.132 120.207 120.400 -0.102 0.000 2.063 561 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 561 K C 2.372 178.937 176.600 -0.059 0.000 1.048 561 K CA 1.013 57.262 56.287 -0.064 0.000 0.928 561 K CB 0.010 32.485 32.500 -0.043 0.000 0.713 561 K HN 0.095 nan 8.250 nan 0.000 0.442 562 R N 0.066 120.526 120.500 -0.067 0.000 2.115 562 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 562 R C 2.355 178.622 176.300 -0.056 0.000 1.111 562 R CA 1.135 57.204 56.100 -0.053 0.000 0.976 562 R CB -0.089 30.181 30.300 -0.049 0.000 0.870 562 R HN 0.220 nan 8.270 nan 0.000 0.445 563 M N 0.143 119.682 119.600 -0.103 0.000 2.132 563 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 563 M C 1.265 177.557 176.300 -0.013 0.000 1.065 563 M CA 1.692 56.932 55.300 -0.100 0.000 1.122 563 M CB -0.394 32.042 32.600 -0.274 0.000 1.365 563 M HN 0.201 nan 8.290 nan 0.000 0.411 564 N N -0.465 118.209 118.700 -0.044 0.000 2.550 564 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 564 N C 1.509 177.014 175.510 -0.010 0.000 1.110 564 N CA 0.292 53.332 53.050 -0.018 0.000 0.912 564 N CB 0.106 38.574 38.487 -0.031 0.000 0.968 564 N HN 0.140 nan 8.380 nan 0.000 0.448 565 S N 0.003 115.696 115.700 -0.011 0.000 2.470 565 S HA 0.222 4.692 4.470 -0.000 0.000 0.222 565 S C 1.569 176.165 174.600 -0.007 0.000 1.024 565 S CA 0.211 58.404 58.200 -0.011 0.000 0.931 565 S CB 0.239 63.430 63.200 -0.015 0.000 0.791 565 S HN 0.222 nan 8.310 nan 0.000 0.513 566 I N 0.572 121.150 120.570 0.015 0.000 2.867 566 I HA 0.035 4.205 4.170 -0.000 0.000 0.265 566 I C 2.235 178.337 176.117 -0.024 0.000 1.162 566 I CA 0.434 61.742 61.300 0.014 0.000 1.471 566 I CB -0.154 37.890 38.000 0.074 0.000 1.123 566 I HN 0.089 nan 8.210 nan 0.000 0.440 567 K N 1.424 121.831 120.400 0.011 0.000 2.020 567 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 567 K C -0.864 175.690 176.600 -0.076 0.000 1.050 567 K CA 1.634 57.887 56.287 -0.057 0.000 0.929 567 K CB -1.109 31.400 32.500 0.014 0.000 0.714 567 K HN 0.273 nan 8.250 nan 0.000 0.443 568 P HA 0.061 nan 4.420 nan 0.000 0.256 568 P C -0.687 176.584 177.300 -0.048 0.000 1.384 568 P CA 0.806 63.879 63.100 -0.044 0.000 0.879 568 P CB 0.450 32.131 31.700 -0.031 0.000 1.403 569 D N -1.266 119.099 120.400 -0.058 0.000 2.461 569 D HA 0.047 4.687 4.640 -0.000 0.000 0.266 569 D C 1.577 177.838 176.300 -0.065 0.000 1.085 569 D CA 0.037 54.001 54.000 -0.059 0.000 0.887 569 D CB -0.492 40.276 40.800 -0.053 0.000 1.309 569 D HN -0.023 nan 8.370 nan 0.000 0.498 570 L N 1.417 122.582 121.223 -0.097 0.000 2.141 570 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 570 L C 1.979 178.856 176.870 0.012 0.000 1.094 570 L CA 1.167 55.941 54.840 -0.112 0.000 0.763 570 L CB -0.317 41.565 42.059 -0.296 0.000 0.908 570 L HN 0.113 nan 8.230 nan 0.000 0.437 571 I N -3.893 116.656 120.570 -0.035 0.000 2.500 571 I HA -0.115 4.055 4.170 -0.000 0.000 0.252 571 I C 1.797 177.901 176.117 -0.023 0.000 1.142 571 I CA 0.867 62.156 61.300 -0.018 0.000 1.451 571 I CB -0.630 37.343 38.000 -0.045 0.000 1.093 571 I HN 0.137 nan 8.210 nan 0.000 0.430 572 Q N 1.301 121.077 119.800 -0.040 0.000 2.515 572 Q HA 0.130 4.470 4.340 -0.000 0.000 0.212 572 Q C 2.092 178.039 176.000 -0.089 0.000 0.970 572 Q CA 0.826 56.592 55.803 -0.061 0.000 0.941 572 Q CB 0.247 28.944 28.738 -0.067 0.000 0.998 572 Q HN 0.654 nan 8.270 nan 0.000 0.518 573 L N -0.448 120.745 121.223 -0.051 0.000 2.121 573 L HA -0.018 4.322 4.340 -0.000 0.000 0.200 573 L C 2.328 179.165 176.870 -0.055 0.000 1.077 573 L CA 0.328 55.129 54.840 -0.065 0.000 0.766 573 L CB -0.432 41.677 42.059 0.083 0.000 0.931 573 L HN 0.081 nan 8.230 nan 0.000 0.452 574 R N 0.900 121.386 120.500 -0.023 0.000 2.153 574 R HA -0.267 4.073 4.340 -0.000 0.000 0.252 574 R C 2.174 178.430 176.300 -0.072 0.000 1.158 574 R CA 1.800 57.845 56.100 -0.092 0.000 0.975 574 R CB -0.524 29.738 30.300 -0.063 0.000 0.871 574 R HN 0.237 nan 8.270 nan 0.000 0.450 575 K N -0.015 120.352 120.400 -0.056 0.000 2.031 575 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 575 K C 1.909 178.487 176.600 -0.036 0.000 1.049 575 K CA 1.921 58.181 56.287 -0.045 0.000 0.939 575 K CB -0.197 32.277 32.500 -0.044 0.000 0.717 575 K HN 0.052 nan 8.250 nan 0.000 0.438 576 T N 0.553 115.070 114.554 -0.061 0.000 2.851 576 T HA -0.032 4.318 4.350 -0.000 0.000 0.262 576 T C 1.752 176.466 174.700 0.023 0.000 1.043 576 T CA 1.058 63.131 62.100 -0.045 0.000 1.140 576 T CB -0.177 68.588 68.868 -0.172 0.000 0.872 576 T HN 0.264 nan 8.240 nan 0.000 0.446 577 R N 1.295 121.795 120.500 -0.000 0.000 2.089 577 R HA -0.122 4.218 4.340 -0.000 0.000 0.222 577 R C 1.932 178.237 176.300 0.010 0.000 1.151 577 R CA 1.951 58.077 56.100 0.044 0.000 0.908 577 R CB -0.457 29.828 30.300 -0.024 0.000 0.813 577 R HN 0.220 nan 8.270 nan 0.000 0.440 578 D N 0.124 120.499 120.400 -0.042 0.000 2.104 578 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 578 D C 0.598 176.899 176.300 0.003 0.000 0.994 578 D CA 1.398 55.376 54.000 -0.036 0.000 0.830 578 D CB 0.113 40.873 40.800 -0.067 0.000 0.959 578 D HN 0.345 nan 8.370 nan 0.000 0.452 579 Q N 0.000 119.807 119.800 0.012 0.000 2.315 579 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 579 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 579 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 579 Q HN 0.000 nan 8.270 nan 0.000 0.481