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 3hik_1_A DATA FIRST_RESID 371 DATA SEQUENCE DCHLSDMLQQ LHSVNASKPS ERGLVRQEEA EDPACIPIFW VSKWVDYSDK DATA SEQUENCE YGLGYQLCDN SVGVLFNDST RLILYNDGDS LQYIERDGTE SYLTVSSHPN DATA SEQUENCE SLMKKITLLK YFRNYMSEHL LKAGANITPR EGDELARLPY LRTWFRTRSA DATA SEQUENCE IILHLSNGSV QINFFQDHTK LILCPLMAAV TYIDEKRDFR TYRLSLLEEY DATA SEQUENCE GCCKELASRL RYARTMVDKL LSSR 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 371 D HA 0.000 nan 4.640 nan 0.000 0.175 371 D C 0.000 176.291 176.300 -0.016 0.000 2.045 371 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 371 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 372 C N -0.472 118.796 119.300 -0.053 0.000 2.450 372 C HA 0.068 4.763 4.460 0.392 0.000 0.279 372 C C 2.460 177.486 174.990 0.060 0.000 1.335 372 C CA 1.023 60.030 59.018 -0.019 0.000 1.749 372 C CB -1.971 25.746 27.740 -0.039 0.000 1.963 372 C HN 0.470 nan 8.230 nan 0.000 0.501 373 H N -0.172 118.917 119.070 0.031 0.000 2.319 373 H HA -0.146 4.644 4.556 0.390 0.000 0.299 373 H C 2.163 177.494 175.328 0.006 0.000 1.092 373 H CA 1.701 57.771 56.048 0.036 0.000 1.302 373 H CB -0.095 29.715 29.762 0.079 0.000 1.373 373 H HN 0.397 nan 8.280 nan 0.000 0.497 374 L N -0.288 121.002 121.223 0.112 0.000 2.056 374 L HA -0.157 4.418 4.340 0.392 0.000 0.207 374 L C 2.628 179.498 176.870 0.000 0.000 1.078 374 L CA 0.716 55.551 54.840 -0.008 0.000 0.749 374 L CB -0.245 41.766 42.059 -0.080 0.000 0.901 374 L HN 0.189 nan 8.230 nan 0.000 0.433 375 S N -0.244 115.463 115.700 0.012 0.000 2.356 375 S HA -0.185 4.519 4.470 0.392 0.000 0.223 375 S C 1.516 176.125 174.600 0.015 0.000 1.032 375 S CA 1.411 59.613 58.200 0.003 0.000 1.005 375 S CB -0.273 62.927 63.200 -0.001 0.000 0.867 375 S HN 0.431 nan 8.310 nan 0.000 0.449 376 D N 1.213 121.636 120.400 0.038 0.000 2.104 376 D HA -0.126 4.749 4.640 0.392 0.000 0.194 376 D C 1.815 178.136 176.300 0.035 0.000 0.994 376 D CA 0.971 54.998 54.000 0.044 0.000 0.830 376 D CB -0.391 40.450 40.800 0.069 0.000 0.959 376 D HN 0.324 nan 8.370 nan 0.000 0.452 377 M N -0.055 119.564 119.600 0.032 0.000 2.159 377 M HA -0.156 4.559 4.480 0.392 0.000 0.263 377 M C 2.022 178.330 176.300 0.015 0.000 1.063 377 M CA 0.991 56.302 55.300 0.018 0.000 1.110 377 M CB 0.023 32.623 32.600 0.001 0.000 1.374 377 M HN 0.023 nan 8.290 nan 0.000 0.411 378 L N 0.603 121.831 121.223 0.008 0.000 2.046 378 L HA -0.234 4.341 4.340 0.392 0.000 0.208 378 L C 2.423 179.320 176.870 0.043 0.000 1.077 378 L CA 1.904 56.751 54.840 0.012 0.000 0.747 378 L CB -0.677 41.376 42.059 -0.010 0.000 0.896 378 L HN 0.375 nan 8.230 nan 0.000 0.432 379 Q N -0.573 119.249 119.800 0.036 0.000 2.119 379 Q HA -0.203 4.372 4.340 0.392 0.000 0.201 379 Q C 2.196 178.242 176.000 0.077 0.000 0.972 379 Q CA 1.755 57.593 55.803 0.058 0.000 0.847 379 Q CB -0.167 28.589 28.738 0.030 0.000 0.903 379 Q HN 0.644 nan 8.270 nan 0.000 0.433 380 Q N -0.552 119.277 119.800 0.048 0.000 2.084 380 Q HA -0.094 4.481 4.340 0.392 0.000 0.202 380 Q C 2.103 178.119 176.000 0.027 0.000 0.978 380 Q CA 1.449 57.272 55.803 0.034 0.000 0.844 380 Q CB -0.097 28.657 28.738 0.027 0.000 0.898 380 Q HN 0.353 nan 8.270 nan 0.000 0.426 381 L N -0.624 120.619 121.223 0.033 0.000 2.093 381 L HA -0.192 4.383 4.340 0.392 0.000 0.208 381 L C 2.457 179.336 176.870 0.015 0.000 1.085 381 L CA 1.298 56.148 54.840 0.017 0.000 0.755 381 L CB -0.356 41.714 42.059 0.019 0.000 0.904 381 L HN 0.321 nan 8.230 nan 0.000 0.435 382 H N -0.419 118.638 119.070 -0.021 0.000 2.357 382 H HA -0.119 4.671 4.556 0.391 0.000 0.301 382 H C 2.334 177.648 175.328 -0.024 0.000 1.082 382 H CA 1.776 57.811 56.048 -0.023 0.000 1.342 382 H CB 0.125 29.874 29.762 -0.021 0.000 1.389 382 H HN 0.147 nan 8.280 nan 0.000 0.511 383 S N -0.404 115.279 115.700 -0.028 0.000 2.359 383 S HA -0.168 4.537 4.470 0.392 0.000 0.224 383 S C 2.394 176.923 174.600 -0.118 0.000 1.035 383 S CA 1.263 59.425 58.200 -0.063 0.000 1.018 383 S CB -0.516 62.688 63.200 0.007 0.000 0.876 383 S HN 0.268 nan 8.310 nan 0.000 0.448 384 V N 3.222 123.082 119.914 -0.091 0.000 2.255 384 V HA -0.215 4.140 4.120 0.392 0.000 0.247 384 V C 2.150 178.164 176.094 -0.133 0.000 1.051 384 V CA 1.861 64.102 62.300 -0.098 0.000 1.018 384 V CB -0.903 30.874 31.823 -0.077 0.000 0.641 384 V HN 0.418 nan 8.190 nan 0.000 0.445 385 N N 0.644 119.248 118.700 -0.160 0.000 2.223 385 N HA -0.086 4.889 4.740 0.392 0.000 0.185 385 N C 1.686 177.076 175.510 -0.201 0.000 1.016 385 N CA 1.542 54.495 53.050 -0.162 0.000 0.863 385 N CB -0.526 37.876 38.487 -0.141 0.000 0.983 385 N HN 0.516 nan 8.380 nan 0.000 0.429 386 A N 0.264 122.899 122.820 -0.309 0.000 2.209 386 A HA -0.010 4.545 4.320 0.392 0.000 0.212 386 A C 2.033 179.526 177.584 -0.152 0.000 1.158 386 A CA 1.189 53.061 52.037 -0.275 0.000 0.742 386 A CB -0.367 18.390 19.000 -0.405 0.000 0.790 386 A HN 0.375 nan 8.150 nan 0.000 0.472 387 S N -0.862 114.758 115.700 -0.134 0.000 2.556 387 S HA 0.111 4.816 4.470 0.392 0.000 0.216 387 S C 0.372 174.921 174.600 -0.085 0.000 0.970 387 S CA 0.030 58.172 58.200 -0.097 0.000 0.912 387 S CB -0.198 62.945 63.200 -0.094 0.000 0.790 387 S HN 0.356 nan 8.310 nan 0.000 0.504 388 K N 1.675 122.020 120.400 -0.091 0.000 4.007 388 K HA -0.092 4.463 4.320 0.392 0.000 0.279 388 K C -2.115 174.442 176.600 -0.072 0.000 0.919 388 K CA 0.861 57.102 56.287 -0.076 0.000 0.800 388 K CB -1.463 31.000 32.500 -0.061 0.000 1.572 388 K HN 0.441 nan 8.250 nan 0.000 0.443 389 P HA -0.106 nan 4.420 nan 0.000 0.225 389 P C 0.954 178.210 177.300 -0.073 0.000 1.156 389 P CA 1.118 64.170 63.100 -0.081 0.000 0.787 389 P CB 0.161 31.801 31.700 -0.100 0.000 0.802 390 S N -1.243 114.413 115.700 -0.074 0.000 2.631 390 S HA 0.121 4.826 4.470 0.392 0.000 0.217 390 S C 1.130 175.701 174.600 -0.048 0.000 0.958 390 S CA -0.071 58.090 58.200 -0.065 0.000 0.920 390 S CB -0.652 62.505 63.200 -0.072 0.000 0.776 390 S HN 0.158 nan 8.310 nan 0.000 0.517 391 E N 1.050 121.223 120.200 -0.045 0.000 2.569 391 E HA 0.205 4.790 4.350 0.392 0.000 0.205 391 E C -0.248 176.334 176.600 -0.030 0.000 1.006 391 E CA -0.429 55.949 56.400 -0.036 0.000 0.985 391 E CB 0.484 30.162 29.700 -0.036 0.000 1.060 391 E HN 0.329 nan 8.360 nan 0.000 0.460 392 R N 0.057 120.540 120.500 -0.029 0.000 2.594 392 R HA 0.115 4.690 4.340 0.392 0.000 0.272 392 R C 1.280 177.573 176.300 -0.012 0.000 1.074 392 R CA 0.162 56.251 56.100 -0.019 0.000 1.105 392 R CB 0.686 30.979 30.300 -0.011 0.000 1.008 392 R HN 0.189 nan 8.270 nan 0.000 0.472 393 G N 2.146 110.941 108.800 -0.008 0.000 2.459 393 G HA2 -0.208 3.987 3.960 0.392 0.000 0.217 393 G HA3 -0.208 3.987 3.960 0.392 0.000 0.217 393 G C 0.275 175.175 174.900 -0.000 0.000 1.183 393 G CA 0.453 45.550 45.100 -0.005 0.000 0.776 393 G HN 0.382 nan 8.290 nan 0.000 0.552 394 L N 1.270 122.498 121.223 0.007 0.000 2.276 394 L HA 0.572 5.147 4.340 0.392 0.000 0.286 394 L C -0.406 176.478 176.870 0.024 0.000 1.024 394 L CA -0.594 54.255 54.840 0.015 0.000 0.826 394 L CB 1.914 43.986 42.059 0.022 0.000 1.211 394 L HN -0.080 nan 8.230 nan 0.000 0.422 395 V N 6.452 126.374 119.914 0.014 0.000 2.455 395 V HA 0.344 4.699 4.120 0.392 0.000 0.273 395 V C 0.666 176.776 176.094 0.027 0.000 1.045 395 V CA -0.217 62.093 62.300 0.017 0.000 0.976 395 V CB 0.839 32.657 31.823 -0.008 0.000 0.993 395 V HN 0.662 nan 8.190 nan 0.000 0.475 396 R N 3.523 124.059 120.500 0.060 0.000 3.220 396 R HA 0.187 4.762 4.340 0.392 0.000 0.324 396 R C 1.309 177.613 176.300 0.007 0.000 1.283 396 R CA -0.212 55.901 56.100 0.022 0.000 1.387 396 R CB 0.435 30.736 30.300 0.003 0.000 1.413 396 R HN 0.791 nan 8.270 nan 0.000 0.610 397 Q N 1.930 121.737 119.800 0.013 0.000 2.096 397 Q HA -0.259 4.316 4.340 0.392 0.000 0.208 397 Q C 1.545 177.613 176.000 0.112 0.000 0.993 397 Q CA 2.225 58.030 55.803 0.004 0.000 0.862 397 Q CB 0.274 28.988 28.738 -0.041 0.000 0.915 397 Q HN 0.438 nan 8.270 nan 0.000 0.416 398 E N 0.237 120.490 120.200 0.089 0.000 2.187 398 E HA -0.247 4.338 4.350 0.392 0.000 0.199 398 E C 1.386 177.988 176.600 0.003 0.000 1.004 398 E CA 1.355 57.803 56.400 0.080 0.000 0.813 398 E CB -0.450 29.263 29.700 0.022 0.000 0.736 398 E HN 0.552 nan 8.360 nan 0.000 0.468 399 E N 0.596 120.713 120.200 -0.139 0.000 2.418 399 E HA 0.030 4.615 4.350 0.392 0.000 0.197 399 E C 1.664 178.157 176.600 -0.178 0.000 1.026 399 E CA 0.854 57.034 56.400 -0.367 0.000 0.862 399 E CB 0.066 29.147 29.700 -1.032 0.000 0.799 399 E HN 0.426 nan 8.360 nan 0.000 0.518 400 A N 1.053 123.934 122.820 0.101 0.000 2.238 400 A HA -0.002 4.553 4.320 0.392 0.000 0.210 400 A C 0.768 178.544 177.584 0.321 0.000 1.179 400 A CA -0.137 52.077 52.037 0.294 0.000 0.827 400 A CB -0.005 19.175 19.000 0.300 0.000 0.856 400 A HN 0.062 nan 8.150 nan 0.000 0.488 401 E N 1.134 121.465 120.200 0.220 0.000 2.465 401 E HA 0.154 4.739 4.350 0.392 0.000 0.260 401 E C -1.101 175.500 176.600 0.000 0.000 0.980 401 E CA 0.207 56.603 56.400 -0.006 0.000 0.927 401 E CB 0.449 30.099 29.700 -0.083 0.000 0.934 401 E HN 0.235 nan 8.360 nan 0.000 0.459 402 D N 3.842 124.225 120.400 -0.028 0.000 2.479 402 D HA 0.195 5.070 4.640 0.392 0.000 0.246 402 D C -2.249 174.044 176.300 -0.013 0.000 1.336 402 D CA -2.286 51.713 54.000 -0.001 0.000 0.967 402 D CB 1.598 42.418 40.800 0.034 0.000 1.275 402 D HN 0.017 nan 8.370 nan 0.000 0.577 403 P HA 0.034 nan 4.420 nan 0.000 0.223 403 P C 1.021 178.327 177.300 0.009 0.000 1.151 403 P CA 0.584 63.681 63.100 -0.006 0.000 0.787 403 P CB 0.338 32.031 31.700 -0.012 0.000 0.788 404 A N -1.310 121.517 122.820 0.012 0.000 2.067 404 A HA -0.141 4.414 4.320 0.392 0.000 0.219 404 A C 1.918 179.519 177.584 0.028 0.000 1.158 404 A CA 1.196 53.244 52.037 0.018 0.000 0.661 404 A CB -1.503 17.508 19.000 0.019 0.000 0.801 404 A HN 0.248 nan 8.150 nan 0.000 0.452 405 C N -0.408 118.911 119.300 0.033 0.000 2.791 405 C HA 0.347 5.042 4.460 0.392 0.000 0.270 405 C C 1.047 176.075 174.990 0.063 0.000 1.257 405 C CA -0.697 58.347 59.018 0.044 0.000 1.699 405 C CB -2.124 25.641 27.740 0.041 0.000 1.904 405 C HN 0.698 nan 8.230 nan 0.000 0.603 406 I N 1.806 122.419 120.570 0.073 0.000 2.815 406 I HA 0.255 4.660 4.170 0.392 0.000 0.291 406 I C -2.475 173.738 176.117 0.160 0.000 1.209 406 I CA -0.843 60.536 61.300 0.130 0.000 1.431 406 I CB -0.107 37.981 38.000 0.146 0.000 1.351 406 I HN -0.094 nan 8.210 nan 0.000 0.585 407 P HA 0.161 nan 4.420 nan 0.000 0.272 407 P C 0.563 178.035 177.300 0.286 0.000 1.223 407 P CA 0.064 63.333 63.100 0.282 0.000 0.784 407 P CB 0.626 32.568 31.700 0.404 0.000 0.923 408 I N -0.226 120.412 120.570 0.113 0.000 2.406 408 I HA -0.041 4.364 4.170 0.392 0.000 0.249 408 I C 0.441 176.260 176.117 -0.496 0.000 1.122 408 I CA 1.430 62.606 61.300 -0.208 0.000 1.431 408 I CB -0.137 37.699 38.000 -0.273 0.000 1.087 408 I HN 0.187 nan 8.210 nan 0.000 0.424 409 F N -0.648 119.388 119.950 0.144 0.000 2.578 409 F HA 0.425 5.190 4.527 0.397 0.000 0.311 409 F C -0.644 175.316 175.800 0.267 0.000 1.094 409 F CA -1.048 56.958 58.000 0.010 0.000 0.923 409 F CB 1.619 40.607 39.000 -0.021 0.000 1.230 409 F HN -0.027 nan 8.300 nan 0.000 0.450 410 W N 0.402 121.868 121.300 0.277 0.000 3.018 410 W HA 0.800 5.694 4.660 0.391 0.000 0.352 410 W C -2.196 174.427 176.519 0.174 0.000 1.230 410 W CA -1.499 55.960 57.345 0.189 0.000 1.162 410 W CB 0.367 29.935 29.460 0.180 0.000 1.483 410 W HN 0.262 nan 8.180 nan 0.000 0.584 411 V N 3.054 123.199 119.914 0.386 0.000 2.389 411 V HA 0.102 4.457 4.120 0.392 0.000 0.264 411 V C 0.893 177.227 176.094 0.401 0.000 1.049 411 V CA 0.596 63.067 62.300 0.284 0.000 0.932 411 V CB 0.383 32.322 31.823 0.193 0.000 1.011 411 V HN 0.748 nan 8.190 nan 0.000 0.475 412 S N 3.878 119.735 115.700 0.263 0.000 2.486 412 S HA 0.253 4.958 4.470 0.392 0.000 0.220 412 S C 0.487 175.215 174.600 0.214 0.000 1.011 412 S CA -0.101 58.267 58.200 0.279 0.000 0.921 412 S CB 0.231 63.514 63.200 0.137 0.000 0.785 412 S HN 0.690 nan 8.310 nan 0.000 0.517 413 K N 0.651 121.168 120.400 0.195 0.000 2.536 413 K HA 0.536 5.091 4.320 0.392 0.000 0.269 413 K C -1.661 175.080 176.600 0.236 0.000 0.965 413 K CA -0.843 55.513 56.287 0.114 0.000 0.860 413 K CB 2.199 34.723 32.500 0.041 0.000 1.423 413 K HN 0.478 nan 8.250 nan 0.000 0.438 414 W N -0.449 120.912 121.300 0.102 0.000 3.213 414 W HA 0.657 5.527 4.660 0.350 0.000 0.318 414 W C -2.051 174.520 176.519 0.087 0.000 1.248 414 W CA -0.917 56.468 57.345 0.067 0.000 1.187 414 W CB 0.423 29.885 29.460 0.003 0.000 1.403 414 W HN 0.223 nan 8.180 nan 0.000 0.556 415 V N 2.263 122.394 119.914 0.362 0.000 2.567 415 V HA 0.092 4.447 4.120 0.392 0.000 0.298 415 V C -0.859 175.474 176.094 0.399 0.000 1.047 415 V CA -0.243 62.239 62.300 0.305 0.000 0.880 415 V CB 1.596 33.641 31.823 0.370 0.000 1.009 415 V HN 0.535 nan 8.190 nan 0.000 0.429 416 D N 3.285 123.929 120.400 0.406 0.000 2.422 416 D HA 0.124 4.999 4.640 0.392 0.000 0.227 416 D C -0.217 176.285 176.300 0.338 0.000 1.190 416 D CA 0.156 54.325 54.000 0.282 0.000 0.905 416 D CB 0.321 41.292 40.800 0.286 0.000 1.034 416 D HN 0.631 nan 8.370 nan 0.000 0.507 417 Y N 2.219 122.721 120.300 0.335 0.000 2.801 417 Y HA 0.051 4.822 4.550 0.368 0.000 0.318 417 Y C 1.641 177.724 175.900 0.306 0.000 1.073 417 Y CA -0.355 57.944 58.100 0.332 0.000 1.360 417 Y CB 0.391 39.143 38.460 0.486 0.000 1.220 417 Y HN 0.401 nan 8.280 nan 0.000 0.536 418 S N -2.959 113.024 115.700 0.472 0.000 2.489 418 S HA -0.167 4.538 4.470 0.392 0.000 0.228 418 S C 1.437 176.211 174.600 0.290 0.000 0.995 418 S CA 1.003 59.448 58.200 0.407 0.000 0.934 418 S CB -0.269 63.225 63.200 0.490 0.000 0.771 418 S HN 0.469 nan 8.310 nan 0.000 0.522 419 D N 1.617 122.175 120.400 0.265 0.000 2.203 419 D HA -0.060 4.815 4.640 0.392 0.000 0.199 419 D C 1.956 178.304 176.300 0.080 0.000 0.997 419 D CA 1.529 55.627 54.000 0.163 0.000 0.863 419 D CB -0.103 40.785 40.800 0.147 0.000 0.928 419 D HN 0.568 nan 8.370 nan 0.000 0.458 420 K N -2.579 117.841 120.400 0.033 0.000 2.493 420 K HA 0.160 4.714 4.320 0.392 0.000 0.201 420 K C 0.994 177.286 176.600 -0.513 0.000 1.355 420 K CA 0.292 56.343 56.287 -0.393 0.000 0.953 420 K CB 0.743 32.744 32.500 -0.832 0.000 1.316 420 K HN 0.356 nan 8.250 nan 0.000 0.522 421 Y N -0.252 120.114 120.300 0.111 0.000 2.912 421 Y HA 0.355 5.081 4.550 0.293 0.000 0.250 421 Y C 1.139 177.293 175.900 0.423 0.000 1.073 421 Y CA 0.267 58.498 58.100 0.217 0.000 1.275 421 Y CB 0.884 39.423 38.460 0.132 0.000 1.470 421 Y HN 0.127 nan 8.280 nan 0.000 0.447 422 G N -0.147 109.003 108.800 0.584 0.000 2.351 422 G HA2 0.304 4.499 3.960 0.392 0.000 0.279 422 G HA3 0.304 4.499 3.960 0.392 0.000 0.279 422 G C -2.364 172.715 174.900 0.298 0.000 1.297 422 G CA -0.842 44.504 45.100 0.410 0.000 0.886 422 G HN 0.095 nan 8.290 nan 0.000 0.493 423 L N 1.119 122.342 121.223 0.000 0.000 2.325 423 L HA 0.786 5.361 4.340 0.392 0.000 0.281 423 L C 0.585 177.186 176.870 -0.448 0.000 1.004 423 L CA 0.045 54.747 54.840 -0.230 0.000 0.823 423 L CB 1.334 43.004 42.059 -0.649 0.000 1.236 423 L HN 1.078 nan 8.230 nan 0.000 0.415 424 G N 3.242 111.660 108.800 -0.636 0.000 2.417 424 G HA2 0.586 4.781 3.960 0.392 0.000 0.334 424 G HA3 0.586 4.781 3.960 0.392 0.000 0.334 424 G C -1.755 173.023 174.900 -0.203 0.000 1.150 424 G CA -0.351 44.185 45.100 -0.940 0.000 0.923 424 G HN 0.702 nan 8.290 nan 0.000 0.485 425 Y N -1.697 118.452 120.300 -0.252 0.000 2.638 425 Y HA 0.721 5.493 4.550 0.371 0.000 0.335 425 Y C -0.870 174.993 175.900 -0.061 0.000 1.155 425 Y CA -1.458 56.602 58.100 -0.067 0.000 1.046 425 Y CB 1.545 39.970 38.460 -0.059 0.000 1.303 425 Y HN 0.590 nan 8.280 nan 0.000 0.460 426 Q N 2.425 122.292 119.800 0.113 0.000 2.353 426 Q HA 0.615 5.190 4.340 0.392 0.000 0.268 426 Q C -1.815 174.260 176.000 0.125 0.000 1.045 426 Q CA -0.832 54.983 55.803 0.021 0.000 0.811 426 Q CB 1.977 30.723 28.738 0.013 0.000 1.305 426 Q HN 0.919 nan 8.270 nan 0.000 0.447 427 L N 2.207 123.463 121.223 0.056 0.000 2.399 427 L HA 0.254 4.829 4.340 0.392 0.000 0.265 427 L C 1.689 178.490 176.870 -0.114 0.000 1.089 427 L CA -0.836 54.013 54.840 0.015 0.000 0.802 427 L CB 0.963 43.035 42.059 0.021 0.000 1.180 427 L HN 0.984 nan 8.230 nan 0.000 0.454 428 C N -1.928 117.152 119.300 -0.366 0.000 2.409 428 C HA -0.108 4.587 4.460 0.392 0.000 0.288 428 C C 1.674 176.474 174.990 -0.316 0.000 1.395 428 C CA 0.381 59.060 59.018 -0.565 0.000 1.792 428 C CB -1.316 25.459 27.740 -1.607 0.000 1.847 428 C HN 0.934 nan 8.230 nan 0.000 0.534 429 D N 0.630 120.938 120.400 -0.154 0.000 2.336 429 D HA -0.040 4.835 4.640 0.392 0.000 0.229 429 D C 0.566 176.843 176.300 -0.038 0.000 1.061 429 D CA 0.592 54.553 54.000 -0.064 0.000 0.875 429 D CB -1.488 39.354 40.800 0.070 0.000 0.904 429 D HN 0.739 nan 8.370 nan 0.000 0.525 430 N N -0.691 117.975 118.700 -0.057 0.000 2.863 430 N HA -0.219 4.755 4.740 0.392 0.000 0.245 430 N C -0.377 175.104 175.510 -0.048 0.000 1.001 430 N CA 0.810 53.833 53.050 -0.045 0.000 0.901 430 N CB -1.570 36.897 38.487 -0.034 0.000 1.124 430 N HN 0.435 nan 8.380 nan 0.000 0.582 431 S N -0.093 115.570 115.700 -0.061 0.000 2.579 431 S HA 0.514 5.219 4.470 0.392 0.000 0.275 431 S C 0.434 174.939 174.600 -0.158 0.000 1.345 431 S CA -0.217 57.913 58.200 -0.117 0.000 1.031 431 S CB 1.636 64.711 63.200 -0.208 0.000 0.892 431 S HN 0.517 nan 8.310 nan 0.000 0.529 432 V N -1.216 118.570 119.914 -0.213 0.000 2.914 432 V HA 1.017 5.372 4.120 0.392 0.000 0.314 432 V C 0.277 176.065 176.094 -0.510 0.000 1.084 432 V CA -0.317 61.786 62.300 -0.329 0.000 0.963 432 V CB 1.301 32.997 31.823 -0.211 0.000 1.025 432 V HN 1.282 nan 8.190 nan 0.000 0.432 433 G N 0.608 108.821 108.800 -0.978 0.000 2.694 433 G HA2 0.736 4.930 3.960 0.392 0.000 0.290 433 G HA3 0.736 4.930 3.960 0.392 0.000 0.290 433 G C -1.717 172.593 174.900 -0.985 0.000 1.386 433 G CA -0.810 43.724 45.100 -0.942 0.000 0.872 433 G HN 1.171 nan 8.290 nan 0.000 0.475 434 V N 0.305 119.844 119.914 -0.626 0.000 2.760 434 V HA 0.532 4.886 4.120 0.392 0.000 0.309 434 V C -1.121 174.694 176.094 -0.466 0.000 1.077 434 V CA -0.765 61.095 62.300 -0.733 0.000 0.910 434 V CB 1.822 32.917 31.823 -1.212 0.000 1.008 434 V HN 0.738 nan 8.190 nan 0.000 0.424 435 L N 4.993 126.060 121.223 -0.260 0.000 2.283 435 L HA 0.664 5.239 4.340 0.392 0.000 0.281 435 L C -0.784 176.085 176.870 -0.001 0.000 1.033 435 L CA 0.069 54.879 54.840 -0.049 0.000 0.848 435 L CB 0.142 42.282 42.059 0.135 0.000 1.226 435 L HN 0.421 nan 8.230 nan 0.000 0.429 436 F N 2.876 122.908 119.950 0.136 0.000 2.406 436 F HA 0.262 5.080 4.527 0.485 0.000 0.327 436 F C 1.803 177.708 175.800 0.175 0.000 1.153 436 F CA 0.012 58.115 58.000 0.171 0.000 1.218 436 F CB 0.367 39.462 39.000 0.158 0.000 1.215 436 F HN 0.496 nan 8.300 nan 0.000 0.570 437 N N 0.994 119.951 118.700 0.427 0.000 2.272 437 N HA -0.172 4.802 4.740 0.392 0.000 0.185 437 N C 1.026 176.657 175.510 0.201 0.000 1.014 437 N CA 1.367 54.583 53.050 0.276 0.000 0.870 437 N CB -0.536 38.088 38.487 0.228 0.000 0.975 437 N HN 0.583 nan 8.380 nan 0.000 0.433 438 D N -0.723 119.797 120.400 0.200 0.000 2.324 438 D HA 0.080 4.955 4.640 0.392 0.000 0.235 438 D C -0.076 176.295 176.300 0.119 0.000 1.095 438 D CA 0.018 54.094 54.000 0.127 0.000 0.871 438 D CB -0.129 40.721 40.800 0.083 0.000 0.906 438 D HN -0.145 nan 8.370 nan 0.000 0.522 439 S N -1.545 114.246 115.700 0.152 0.000 3.261 439 S HA -0.187 4.518 4.470 0.392 0.000 0.287 439 S C 0.584 175.228 174.600 0.072 0.000 1.281 439 S CA 1.095 59.359 58.200 0.106 0.000 1.053 439 S CB -2.375 60.861 63.200 0.060 0.000 1.251 439 S HN 0.866 nan 8.310 nan 0.000 0.659 440 T N -0.586 114.051 114.554 0.138 0.000 2.912 440 T HA 0.782 5.367 4.350 0.392 0.000 0.280 440 T C -0.257 174.539 174.700 0.160 0.000 0.989 440 T CA -0.801 61.334 62.100 0.058 0.000 0.995 440 T CB 1.523 70.447 68.868 0.094 0.000 1.077 440 T HN 0.358 nan 8.240 nan 0.000 0.531 441 R N 0.099 120.596 120.500 -0.006 0.000 2.621 441 R HA 0.695 5.270 4.340 0.392 0.000 0.284 441 R C -1.769 174.585 176.300 0.090 0.000 0.998 441 R CA -0.908 55.190 56.100 -0.004 0.000 0.895 441 R CB 1.971 32.157 30.300 -0.190 0.000 1.195 441 R HN 0.552 nan 8.270 nan 0.000 0.450 442 L N 3.448 124.735 121.223 0.107 0.000 2.408 442 L HA 0.638 5.213 4.340 0.392 0.000 0.268 442 L C -1.653 175.199 176.870 -0.030 0.000 0.986 442 L CA -0.514 54.426 54.840 0.168 0.000 0.820 442 L CB 1.984 44.244 42.059 0.335 0.000 1.303 442 L HN 0.587 nan 8.230 nan 0.000 0.411 443 I N 5.029 125.595 120.570 -0.006 0.000 2.499 443 I HA 0.426 4.831 4.170 0.392 0.000 0.288 443 I C -1.341 174.786 176.117 0.017 0.000 1.048 443 I CA -0.451 60.799 61.300 -0.083 0.000 1.062 443 I CB 2.011 39.954 38.000 -0.094 0.000 1.238 443 I HN 0.427 nan 8.210 nan 0.000 0.426 444 L N 7.866 129.070 121.223 -0.032 0.000 2.280 444 L HA 0.517 5.091 4.340 0.392 0.000 0.287 444 L C -0.788 176.116 176.870 0.056 0.000 1.023 444 L CA -0.074 54.808 54.840 0.069 0.000 0.819 444 L CB 0.262 42.332 42.059 0.019 0.000 1.212 444 L HN 0.370 nan 8.230 nan 0.000 0.420 445 Y N 2.740 123.045 120.300 0.008 0.000 2.394 445 Y HA -0.033 4.753 4.550 0.394 0.000 0.351 445 Y C 1.648 177.555 175.900 0.012 0.000 1.272 445 Y CA 0.382 58.495 58.100 0.022 0.000 1.508 445 Y CB 0.493 38.984 38.460 0.051 0.000 1.369 445 Y HN 0.792 nan 8.280 nan 0.000 0.639 446 N N 0.268 119.060 118.700 0.153 0.000 2.521 446 N HA -0.140 4.835 4.740 0.392 0.000 0.188 446 N C 0.488 176.044 175.510 0.077 0.000 1.146 446 N CA 1.096 54.192 53.050 0.077 0.000 0.893 446 N CB -0.591 37.926 38.487 0.050 0.000 0.975 446 N HN 0.694 nan 8.380 nan 0.000 0.451 447 D N -0.778 119.686 120.400 0.108 0.000 2.348 447 D HA 0.051 4.925 4.640 0.392 0.000 0.216 447 D C 1.410 177.744 176.300 0.057 0.000 0.970 447 D CA 0.819 54.861 54.000 0.071 0.000 0.889 447 D CB -0.740 40.099 40.800 0.066 0.000 0.912 447 D HN 0.320 nan 8.370 nan 0.000 0.524 448 G N 0.300 109.141 108.800 0.068 0.000 2.162 448 G HA2 -0.341 3.854 3.960 0.392 0.000 0.260 448 G HA3 -0.341 3.854 3.960 0.392 0.000 0.260 448 G C 0.710 175.638 174.900 0.048 0.000 0.976 448 G CA 0.644 45.773 45.100 0.049 0.000 0.655 448 G HN 0.500 nan 8.290 nan 0.000 0.533 449 D N -0.506 119.928 120.400 0.056 0.000 2.602 449 D HA 0.228 5.102 4.640 0.392 0.000 0.284 449 D C 1.241 177.572 176.300 0.052 0.000 1.065 449 D CA 0.786 54.812 54.000 0.044 0.000 0.923 449 D CB 0.278 41.095 40.800 0.028 0.000 1.373 449 D HN 0.207 nan 8.370 nan 0.000 0.492 450 S N 0.575 116.312 115.700 0.061 0.000 2.531 450 S HA 0.397 5.102 4.470 0.392 0.000 0.279 450 S C -0.044 174.639 174.600 0.139 0.000 1.305 450 S CA -0.154 58.058 58.200 0.020 0.000 1.058 450 S CB 0.556 63.667 63.200 -0.148 0.000 0.899 450 S HN 0.143 nan 8.310 nan 0.000 0.493 451 L N 2.944 124.233 121.223 0.110 0.000 2.333 451 L HA 0.584 5.159 4.340 0.392 0.000 0.269 451 L C -0.058 176.889 176.870 0.128 0.000 1.010 451 L CA -0.561 54.372 54.840 0.155 0.000 0.818 451 L CB 1.702 43.803 42.059 0.070 0.000 1.306 451 L HN 0.533 nan 8.230 nan 0.000 0.430 452 Q N 1.810 121.686 119.800 0.128 0.000 2.310 452 Q HA 0.347 4.922 4.340 0.392 0.000 0.270 452 Q C -2.050 173.934 176.000 -0.026 0.000 1.025 452 Q CA -0.657 55.065 55.803 -0.135 0.000 0.772 452 Q CB 2.062 30.779 28.738 -0.035 0.000 1.253 452 Q HN 0.541 nan 8.270 nan 0.000 0.450 453 Y N 4.797 124.965 120.300 -0.219 0.000 2.364 453 Y HA 0.570 5.346 4.550 0.376 0.000 0.340 453 Y C -1.389 174.416 175.900 -0.159 0.000 0.975 453 Y CA -1.083 56.938 58.100 -0.131 0.000 1.089 453 Y CB 1.070 39.484 38.460 -0.077 0.000 1.192 453 Y HN 0.596 nan 8.280 nan 0.000 0.454 454 I N 6.142 126.327 120.570 -0.641 0.000 2.411 454 I HA 0.299 4.704 4.170 0.392 0.000 0.284 454 I C -0.312 175.360 176.117 -0.741 0.000 1.012 454 I CA -0.668 60.277 61.300 -0.590 0.000 1.119 454 I CB 1.579 39.285 38.000 -0.491 0.000 1.261 454 I HN 0.593 nan 8.210 nan 0.000 0.448 455 E N 4.409 124.241 120.200 -0.613 0.000 2.376 455 E HA 0.223 4.808 4.350 0.392 0.000 0.254 455 E C 0.914 177.382 176.600 -0.221 0.000 1.213 455 E CA -0.509 55.636 56.400 -0.425 0.000 0.945 455 E CB 1.211 30.774 29.700 -0.228 0.000 1.057 455 E HN 0.462 nan 8.360 nan 0.000 0.479 456 R N 0.951 121.380 120.500 -0.119 0.000 2.081 456 R HA -0.167 4.408 4.340 0.392 0.000 0.235 456 R C 1.289 177.555 176.300 -0.057 0.000 1.131 456 R CA 2.029 58.090 56.100 -0.063 0.000 0.960 456 R CB -0.182 30.106 30.300 -0.021 0.000 0.856 456 R HN 0.577 nan 8.270 nan 0.000 0.436 457 D N -1.560 118.808 120.400 -0.053 0.000 2.378 457 D HA 0.009 4.884 4.640 0.392 0.000 0.227 457 D C 1.080 177.354 176.300 -0.044 0.000 1.012 457 D CA 0.990 54.969 54.000 -0.036 0.000 0.905 457 D CB 0.072 40.858 40.800 -0.022 0.000 0.895 457 D HN 0.435 nan 8.370 nan 0.000 0.532 458 G N -0.765 107.989 108.800 -0.076 0.000 2.195 458 G HA2 -0.275 3.920 3.960 0.392 0.000 0.246 458 G HA3 -0.275 3.920 3.960 0.392 0.000 0.246 458 G C 0.459 175.306 174.900 -0.088 0.000 0.984 458 G CA 0.212 45.264 45.100 -0.080 0.000 0.633 458 G HN 0.466 nan 8.290 nan 0.000 0.525 459 T N 1.142 115.646 114.554 -0.084 0.000 2.871 459 T HA 0.383 4.968 4.350 0.392 0.000 0.296 459 T C 0.162 174.796 174.700 -0.110 0.000 0.998 459 T CA 1.012 63.074 62.100 -0.064 0.000 1.162 459 T CB 1.450 70.296 68.868 -0.038 0.000 0.947 459 T HN 0.505 nan 8.240 nan 0.000 0.536 460 E N 2.040 122.200 120.200 -0.067 0.000 2.158 460 E HA 0.465 5.050 4.350 0.392 0.000 0.271 460 E C -1.070 175.494 176.600 -0.060 0.000 0.911 460 E CA -0.588 55.748 56.400 -0.106 0.000 0.767 460 E CB 0.879 30.543 29.700 -0.060 0.000 1.120 460 E HN 0.515 nan 8.360 nan 0.000 0.405 461 S N 2.845 118.475 115.700 -0.117 0.000 2.526 461 S HA 0.429 5.134 4.470 0.392 0.000 0.293 461 S C -1.524 172.951 174.600 -0.208 0.000 1.092 461 S CA -0.548 57.629 58.200 -0.038 0.000 0.980 461 S CB 0.673 63.916 63.200 0.071 0.000 1.048 461 S HN 0.407 nan 8.310 nan 0.000 0.483 462 Y N 3.596 123.926 120.300 0.051 0.000 2.335 462 Y HA 0.639 5.428 4.550 0.397 0.000 0.338 462 Y C -0.041 175.864 175.900 0.009 0.000 0.977 462 Y CA -0.897 57.217 58.100 0.022 0.000 1.114 462 Y CB 1.130 39.581 38.460 -0.014 0.000 1.182 462 Y HN 0.432 nan 8.280 nan 0.000 0.463 463 L N -0.095 121.196 121.223 0.113 0.000 2.669 463 L HA 0.764 5.339 4.340 0.392 0.000 0.255 463 L C -0.551 176.343 176.870 0.040 0.000 1.123 463 L CA -1.189 53.687 54.840 0.060 0.000 0.941 463 L CB 0.880 42.955 42.059 0.027 0.000 1.552 463 L HN 0.473 nan 8.230 nan 0.000 0.394 464 T N -2.709 111.858 114.554 0.022 0.000 2.885 464 T HA 0.606 5.191 4.350 0.392 0.000 0.285 464 T C 1.103 175.805 174.700 0.003 0.000 1.019 464 T CA -0.459 61.651 62.100 0.017 0.000 1.010 464 T CB 2.062 70.939 68.868 0.016 0.000 1.022 464 T HN 0.402 nan 8.240 nan 0.000 0.466 465 V N 1.928 121.846 119.914 0.006 0.000 2.453 465 V HA -0.194 4.161 4.120 0.392 0.000 0.252 465 V C 2.874 178.965 176.094 -0.005 0.000 1.068 465 V CA 2.478 64.772 62.300 -0.011 0.000 1.070 465 V CB -1.018 30.808 31.823 0.006 0.000 0.664 465 V HN 1.099 nan 8.190 nan 0.000 0.461 466 S N -0.115 115.597 115.700 0.021 0.000 2.458 466 S HA -0.004 4.701 4.470 0.392 0.000 0.223 466 S C 1.336 175.975 174.600 0.064 0.000 1.019 466 S CA 0.473 58.700 58.200 0.046 0.000 0.937 466 S CB -0.330 62.892 63.200 0.035 0.000 0.788 466 S HN 0.686 nan 8.310 nan 0.000 0.511 467 S N 1.288 117.016 115.700 0.046 0.000 2.576 467 S HA 0.089 4.794 4.470 0.392 0.000 0.272 467 S C -0.105 174.543 174.600 0.080 0.000 1.352 467 S CA -0.378 57.857 58.200 0.059 0.000 1.021 467 S CB -0.013 63.207 63.200 0.034 0.000 0.887 467 S HN 0.527 nan 8.310 nan 0.000 0.542 468 H N 2.636 121.699 119.070 -0.012 0.000 2.439 468 H HA 0.347 5.141 4.556 0.396 0.000 0.239 468 H C -2.439 172.873 175.328 -0.026 0.000 1.432 468 H CA -1.822 54.215 56.048 -0.018 0.000 1.373 468 H CB 0.483 30.236 29.762 -0.015 0.000 1.463 468 H HN 0.583 nan 8.280 nan 0.000 0.530 469 P HA 0.079 nan 4.420 nan 0.000 0.273 469 P C 0.552 177.766 177.300 -0.143 0.000 1.319 469 P CA -0.254 62.787 63.100 -0.098 0.000 0.885 469 P CB 0.811 32.443 31.700 -0.115 0.000 1.015 470 N N 1.966 120.629 118.700 -0.061 0.000 2.104 470 N HA -0.149 4.826 4.740 0.392 0.000 0.190 470 N C 1.730 177.187 175.510 -0.088 0.000 1.024 470 N CA 1.834 54.854 53.050 -0.050 0.000 0.853 470 N CB -0.487 38.008 38.487 0.013 0.000 1.008 470 N HN 0.464 nan 8.380 nan 0.000 0.424 471 S N -0.367 115.278 115.700 -0.091 0.000 2.474 471 S HA 0.020 4.724 4.470 0.392 0.000 0.235 471 S C 1.723 176.219 174.600 -0.174 0.000 0.997 471 S CA 0.539 58.675 58.200 -0.107 0.000 0.949 471 S CB -0.202 62.948 63.200 -0.084 0.000 0.766 471 S HN 0.259 nan 8.310 nan 0.000 0.517 472 L N -0.050 121.043 121.223 -0.217 0.000 2.640 472 L HA 0.289 4.864 4.340 0.392 0.000 0.230 472 L C 1.827 178.563 176.870 -0.224 0.000 1.123 472 L CA -0.073 54.593 54.840 -0.288 0.000 0.900 472 L CB -0.090 41.747 42.059 -0.369 0.000 1.146 472 L HN 0.243 nan 8.230 nan 0.000 0.484 473 M N 0.096 119.578 119.600 -0.198 0.000 2.149 473 M HA -0.237 4.478 4.480 0.392 0.000 0.261 473 M C 2.157 178.378 176.300 -0.131 0.000 1.064 473 M CA 1.611 56.804 55.300 -0.179 0.000 1.102 473 M CB -0.929 31.555 32.600 -0.193 0.000 1.369 473 M HN 0.165 nan 8.290 nan 0.000 0.408 474 K N 0.439 120.759 120.400 -0.133 0.000 2.097 474 K HA -0.147 4.408 4.320 0.392 0.000 0.205 474 K C 1.981 178.498 176.600 -0.138 0.000 1.050 474 K CA 1.258 57.469 56.287 -0.127 0.000 0.938 474 K CB 0.115 32.538 32.500 -0.127 0.000 0.718 474 K HN 0.213 nan 8.250 nan 0.000 0.442 475 K N 0.512 120.806 120.400 -0.176 0.000 2.057 475 K HA -0.060 4.495 4.320 0.392 0.000 0.206 475 K C 2.080 178.720 176.600 0.068 0.000 1.050 475 K CA 1.465 57.678 56.287 -0.123 0.000 0.935 475 K CB -0.089 32.257 32.500 -0.256 0.000 0.715 475 K HN 0.175 nan 8.250 nan 0.000 0.439 476 I N 0.942 121.497 120.570 -0.024 0.000 2.179 476 I HA -0.303 4.102 4.170 0.392 0.000 0.242 476 I C 2.722 178.857 176.117 0.029 0.000 1.088 476 I CA 1.736 63.037 61.300 0.002 0.000 1.357 476 I CB -0.722 37.242 38.000 -0.059 0.000 1.051 476 I HN 0.349 nan 8.210 nan 0.000 0.409 477 T N -0.362 114.187 114.554 -0.008 0.000 2.867 477 T HA -0.105 4.480 4.350 0.392 0.000 0.268 477 T C 1.879 176.595 174.700 0.026 0.000 1.057 477 T CA 0.705 62.806 62.100 0.002 0.000 1.136 477 T CB -0.236 68.614 68.868 -0.031 0.000 0.874 477 T HN 0.048 nan 8.240 nan 0.000 0.466 478 L N 0.907 122.138 121.223 0.014 0.000 2.046 478 L HA 0.218 4.793 4.340 0.392 0.000 0.208 478 L C 2.527 179.563 176.870 0.276 0.000 1.077 478 L CA 1.386 56.241 54.840 0.025 0.000 0.747 478 L CB -1.380 40.733 42.059 0.089 0.000 0.896 478 L HN 0.408 nan 8.230 nan 0.000 0.432 479 L N -0.753 120.656 121.223 0.310 0.000 2.027 479 L HA -0.241 4.334 4.340 0.392 0.000 0.206 479 L C 2.565 179.557 176.870 0.203 0.000 1.074 479 L CA 1.465 56.477 54.840 0.288 0.000 0.745 479 L CB -0.311 41.832 42.059 0.140 0.000 0.898 479 L HN 0.188 nan 8.230 nan 0.000 0.433 480 K N -0.930 119.547 120.400 0.129 0.000 2.113 480 K HA -0.283 4.272 4.320 0.392 0.000 0.208 480 K C 2.068 178.732 176.600 0.106 0.000 1.047 480 K CA 2.128 58.470 56.287 0.092 0.000 0.928 480 K CB -0.569 31.970 32.500 0.065 0.000 0.716 480 K HN 0.390 nan 8.250 nan 0.000 0.446 481 Y N 0.960 121.270 120.300 0.016 0.000 2.097 481 Y HA -0.273 4.483 4.550 0.343 0.000 0.282 481 Y C 1.923 177.855 175.900 0.053 0.000 1.152 481 Y CA 1.498 59.584 58.100 -0.024 0.000 1.136 481 Y CB -0.626 37.728 38.460 -0.178 0.000 0.975 481 Y HN -0.089 nan 8.280 nan 0.000 0.498 482 F N 0.588 120.428 119.950 -0.184 0.000 2.091 482 F HA -0.243 4.350 4.527 0.111 0.000 0.299 482 F C 2.851 178.570 175.800 -0.135 0.000 1.103 482 F CA 2.255 60.150 58.000 -0.175 0.000 1.228 482 F CB -0.800 38.170 39.000 -0.050 0.000 0.984 482 F HN 0.021 nan 8.300 nan 0.000 0.477 483 R N 0.464 121.022 120.500 0.097 0.000 2.081 483 R HA -0.172 4.403 4.340 0.392 0.000 0.235 483 R C 1.852 178.141 176.300 -0.018 0.000 1.131 483 R CA 1.851 57.964 56.100 0.022 0.000 0.960 483 R CB -0.306 29.999 30.300 0.007 0.000 0.856 483 R HN 0.224 nan 8.270 nan 0.000 0.436 484 N N -0.130 118.545 118.700 -0.042 0.000 2.216 484 N HA -0.161 4.814 4.740 0.392 0.000 0.183 484 N C 1.406 176.862 175.510 -0.090 0.000 1.017 484 N CA 0.996 54.011 53.050 -0.059 0.000 0.861 484 N CB -0.597 37.881 38.487 -0.015 0.000 0.986 484 N HN 0.275 nan 8.380 nan 0.000 0.428 485 Y N 1.402 121.550 120.300 -0.254 0.000 2.145 485 Y HA -0.083 4.709 4.550 0.403 0.000 0.286 485 Y C 2.269 178.172 175.900 0.006 0.000 1.145 485 Y CA 1.625 59.642 58.100 -0.139 0.000 1.148 485 Y CB -0.212 38.036 38.460 -0.353 0.000 0.981 485 Y HN -0.040 nan 8.280 nan 0.000 0.507 486 M N -1.436 118.144 119.600 -0.033 0.000 2.132 486 M HA -0.208 4.507 4.480 0.392 0.000 0.263 486 M C 2.584 178.790 176.300 -0.156 0.000 1.065 486 M CA 1.733 56.991 55.300 -0.069 0.000 1.122 486 M CB -0.495 32.125 32.600 0.035 0.000 1.365 486 M HN 0.246 nan 8.290 nan 0.000 0.411 487 S N 0.080 115.699 115.700 -0.135 0.000 2.353 487 S HA -0.206 4.498 4.470 0.392 0.000 0.222 487 S C 2.001 176.467 174.600 -0.224 0.000 1.035 487 S CA 2.102 60.217 58.200 -0.143 0.000 1.025 487 S CB -0.206 62.933 63.200 -0.103 0.000 0.902 487 S HN 0.532 nan 8.310 nan 0.000 0.440 488 E N -0.613 119.383 120.200 -0.340 0.000 2.106 488 E HA -0.130 4.455 4.350 0.392 0.000 0.192 488 E C 1.558 177.760 176.600 -0.663 0.000 0.984 488 E CA 1.814 57.885 56.400 -0.547 0.000 0.806 488 E CB -0.441 28.798 29.700 -0.768 0.000 0.750 488 E HN 0.934 nan 8.360 nan 0.000 0.458 489 H N -1.681 117.140 119.070 -0.415 0.000 2.788 489 H HA 0.448 5.237 4.556 0.388 0.000 0.262 489 H C 0.459 175.615 175.328 -0.285 0.000 0.968 489 H CA 0.020 55.817 56.048 -0.419 0.000 1.218 489 H CB 0.743 30.056 29.762 -0.749 0.000 1.443 489 H HN 0.161 nan 8.280 nan 0.000 0.478 490 L N 1.857 122.984 121.223 -0.160 0.000 2.331 490 L HA 0.370 4.945 4.340 0.392 0.000 0.275 490 L C -0.491 176.329 176.870 -0.084 0.000 1.022 490 L CA -0.814 53.960 54.840 -0.111 0.000 0.812 490 L CB 2.130 44.123 42.059 -0.110 0.000 1.257 490 L HN 0.046 nan 8.230 nan 0.000 0.435 491 L N 1.693 122.878 121.223 -0.064 0.000 2.418 491 L HA 0.330 4.905 4.340 0.392 0.000 0.265 491 L C 0.229 177.099 176.870 -0.000 0.000 1.143 491 L CA -0.423 54.395 54.840 -0.036 0.000 0.809 491 L CB 0.490 42.526 42.059 -0.037 0.000 1.124 491 L HN 0.523 nan 8.230 nan 0.000 0.456 492 K N 1.805 122.220 120.400 0.025 0.000 2.262 492 K HA 0.456 5.010 4.320 0.392 0.000 0.282 492 K C -0.355 176.330 176.600 0.142 0.000 1.066 492 K CA -0.457 55.875 56.287 0.074 0.000 0.901 492 K CB 1.125 33.660 32.500 0.058 0.000 1.089 492 K HN 0.709 nan 8.250 nan 0.000 0.476 493 A N 2.909 125.859 122.820 0.217 0.000 2.440 493 A HA 0.415 4.970 4.320 0.392 0.000 0.251 493 A C 0.977 178.832 177.584 0.451 0.000 1.089 493 A CA 0.494 52.700 52.037 0.282 0.000 0.779 493 A CB -0.074 19.118 19.000 0.321 0.000 1.022 493 A HN 1.045 nan 8.150 nan 0.000 0.492 494 G N 0.753 109.745 108.800 0.319 0.000 2.221 494 G HA2 0.014 4.209 3.960 0.392 0.000 0.265 494 G HA3 0.014 4.209 3.960 0.392 0.000 0.265 494 G C 1.002 176.078 174.900 0.293 0.000 1.041 494 G CA 0.929 46.214 45.100 0.308 0.000 0.807 494 G HN 1.974 nan 8.290 nan 0.000 0.502 495 A N 1.002 123.934 122.820 0.186 0.000 1.940 495 A HA -0.142 4.412 4.320 0.392 0.000 0.219 495 A C 2.247 179.864 177.584 0.055 0.000 1.176 495 A CA 2.166 54.270 52.037 0.111 0.000 0.631 495 A CB -0.398 18.640 19.000 0.064 0.000 0.814 495 A HN 1.222 nan 8.150 nan 0.000 0.446 496 N N -0.216 118.496 118.700 0.020 0.000 2.550 496 N HA 0.032 5.007 4.740 0.392 0.000 0.186 496 N C -0.004 175.451 175.510 -0.093 0.000 1.110 496 N CA 0.424 53.456 53.050 -0.031 0.000 0.912 496 N CB -0.478 37.990 38.487 -0.031 0.000 0.968 496 N HN 0.423 nan 8.380 nan 0.000 0.448 497 I N 0.676 121.169 120.570 -0.129 0.000 2.377 497 I HA 0.161 4.566 4.170 0.392 0.000 0.293 497 I C -0.132 175.946 176.117 -0.065 0.000 0.987 497 I CA -0.467 60.667 61.300 -0.277 0.000 1.185 497 I CB 1.880 39.337 38.000 -0.905 0.000 1.341 497 I HN -0.202 nan 8.210 nan 0.000 0.455 498 T N 7.366 121.866 114.554 -0.090 0.000 2.729 498 T HA 0.297 4.882 4.350 0.392 0.000 0.296 498 T C -2.241 172.473 174.700 0.023 0.000 0.928 498 T CA -1.038 61.047 62.100 -0.026 0.000 1.045 498 T CB 0.318 69.158 68.868 -0.046 0.000 0.902 498 T HN 0.271 nan 8.240 nan 0.000 0.500 499 P HA 0.083 nan 4.420 nan 0.000 0.269 499 P C 0.263 177.573 177.300 0.017 0.000 1.217 499 P CA -0.518 62.655 63.100 0.123 0.000 0.783 499 P CB 0.546 32.187 31.700 -0.100 0.000 0.898 500 R N 1.828 122.348 120.500 0.035 0.000 2.707 500 R HA 0.131 4.706 4.340 0.392 0.000 0.270 500 R C -0.023 176.250 176.300 -0.046 0.000 1.083 500 R CA -0.431 55.668 56.100 -0.001 0.000 1.182 500 R CB 0.311 30.626 30.300 0.024 0.000 1.084 500 R HN 0.515 nan 8.270 nan 0.000 0.528 501 E N 1.263 121.442 120.200 -0.035 0.000 2.324 501 E HA 0.217 4.802 4.350 0.392 0.000 0.271 501 E C -0.380 176.198 176.600 -0.038 0.000 1.028 501 E CA -0.455 55.920 56.400 -0.042 0.000 0.890 501 E CB 0.895 30.582 29.700 -0.022 0.000 1.004 501 E HN 0.710 nan 8.360 nan 0.000 0.431 502 G N 3.002 111.769 108.800 -0.055 0.000 2.389 502 G HA2 0.178 4.373 3.960 0.392 0.000 0.328 502 G HA3 0.178 4.373 3.960 0.392 0.000 0.328 502 G C -0.691 174.218 174.900 0.015 0.000 1.133 502 G CA -0.809 44.278 45.100 -0.022 0.000 0.891 502 G HN 0.533 nan 8.290 nan 0.000 0.485 503 D N 0.527 120.949 120.400 0.037 0.000 2.571 503 D HA 0.313 5.188 4.640 0.392 0.000 0.231 503 D C 1.789 178.119 176.300 0.049 0.000 1.133 503 D CA 1.061 55.086 54.000 0.042 0.000 0.862 503 D CB 0.798 41.627 40.800 0.049 0.000 1.179 503 D HN 0.616 nan 8.370 nan 0.000 0.474 504 E N 2.350 122.573 120.200 0.037 0.000 2.097 504 E HA -0.169 4.416 4.350 0.392 0.000 0.196 504 E C 1.720 178.348 176.600 0.047 0.000 1.000 504 E CA 1.319 57.741 56.400 0.037 0.000 0.804 504 E CB -0.682 29.033 29.700 0.025 0.000 0.740 504 E HN 0.586 nan 8.360 nan 0.000 0.454 505 L N -0.404 120.847 121.223 0.047 0.000 2.700 505 L HA 0.511 5.086 4.340 0.392 0.000 0.234 505 L C 1.383 178.294 176.870 0.068 0.000 1.156 505 L CA -0.108 54.760 54.840 0.047 0.000 0.946 505 L CB 0.028 42.105 42.059 0.031 0.000 1.216 505 L HN 0.362 nan 8.230 nan 0.000 0.493 506 A N 0.939 123.811 122.820 0.088 0.000 2.425 506 A HA 0.404 4.959 4.320 0.392 0.000 0.242 506 A C 0.341 178.011 177.584 0.143 0.000 1.077 506 A CA -0.080 52.025 52.037 0.113 0.000 0.781 506 A CB 0.250 19.327 19.000 0.128 0.000 1.020 506 A HN 0.337 nan 8.150 nan 0.000 0.494 507 R N -0.105 120.479 120.500 0.140 0.000 2.500 507 R HA 0.449 5.024 4.340 0.392 0.000 0.275 507 R C -0.474 175.889 176.300 0.105 0.000 1.051 507 R CA -0.739 55.454 56.100 0.155 0.000 1.088 507 R CB 0.679 31.073 30.300 0.156 0.000 1.063 507 R HN 0.598 nan 8.270 nan 0.000 0.511 508 L N 4.259 125.521 121.223 0.064 0.000 2.410 508 L HA 0.244 4.819 4.340 0.392 0.000 0.273 508 L C -2.048 174.675 176.870 -0.245 0.000 1.152 508 L CA -1.377 53.313 54.840 -0.250 0.000 0.855 508 L CB 0.388 42.237 42.059 -0.350 0.000 1.129 508 L HN 0.508 nan 8.230 nan 0.000 0.463 509 P HA 0.195 nan 4.420 nan 0.000 0.274 509 P C -1.647 175.521 177.300 -0.220 0.000 1.231 509 P CA -0.036 62.861 63.100 -0.339 0.000 0.790 509 P CB 0.589 32.068 31.700 -0.369 0.000 0.951 510 Y N -0.062 120.159 120.300 -0.132 0.000 2.659 510 Y HA 0.633 5.415 4.550 0.387 0.000 0.333 510 Y C -0.590 175.219 175.900 -0.152 0.000 1.064 510 Y CA -2.080 55.982 58.100 -0.064 0.000 1.141 510 Y CB 0.185 38.631 38.460 -0.023 0.000 1.316 510 Y HN 0.119 nan 8.280 nan 0.000 0.509 511 L N 3.196 124.446 121.223 0.046 0.000 2.325 511 L HA 0.392 4.967 4.340 0.392 0.000 0.284 511 L C 1.348 178.275 176.870 0.095 0.000 1.089 511 L CA 0.378 55.113 54.840 -0.174 0.000 0.836 511 L CB 0.274 42.060 42.059 -0.454 0.000 1.184 511 L HN 0.912 nan 8.230 nan 0.000 0.444 512 R N 2.302 122.746 120.500 -0.093 0.000 2.057 512 R HA 0.084 4.659 4.340 0.392 0.000 0.229 512 R C -0.258 176.090 176.300 0.081 0.000 1.136 512 R CA 1.416 57.510 56.100 -0.010 0.000 0.952 512 R CB 0.258 30.358 30.300 -0.333 0.000 0.848 512 R HN 0.751 nan 8.270 nan 0.000 0.430 513 T N -0.415 114.192 114.554 0.088 0.000 2.853 513 T HA 0.390 4.975 4.350 0.392 0.000 0.311 513 T C -1.566 173.274 174.700 0.233 0.000 1.307 513 T CA -0.680 61.523 62.100 0.170 0.000 1.019 513 T CB 1.913 70.895 68.868 0.190 0.000 1.264 513 T HN 0.423 nan 8.240 nan 0.000 0.497 514 W N 1.395 122.702 121.300 0.011 0.000 3.137 514 W HA 0.763 5.679 4.660 0.428 0.000 0.324 514 W C -2.666 173.880 176.519 0.045 0.000 1.253 514 W CA -1.795 55.491 57.345 -0.098 0.000 1.183 514 W CB 0.474 29.824 29.460 -0.183 0.000 1.424 514 W HN 0.792 nan 8.180 nan 0.000 0.566 515 F N 0.242 120.143 119.950 -0.081 0.000 2.773 515 F HA 0.789 5.549 4.527 0.389 0.000 0.314 515 F C -1.206 174.608 175.800 0.023 0.000 1.160 515 F CA -1.728 56.114 58.000 -0.262 0.000 0.920 515 F CB 1.071 39.918 39.000 -0.254 0.000 1.323 515 F HN 0.551 nan 8.300 nan 0.000 0.457 516 R N 0.221 120.902 120.500 0.301 0.000 2.803 516 R HA 0.882 5.457 4.340 0.392 0.000 0.276 516 R C -0.996 175.532 176.300 0.379 0.000 0.978 516 R CA -0.411 55.873 56.100 0.306 0.000 0.939 516 R CB 1.918 32.453 30.300 0.392 0.000 1.179 516 R HN 0.958 nan 8.270 nan 0.000 0.472 517 T N -2.256 112.492 114.554 0.325 0.000 2.841 517 T HA 0.225 4.810 4.350 0.392 0.000 0.276 517 T C 1.096 175.993 174.700 0.329 0.000 1.003 517 T CA -0.570 61.711 62.100 0.301 0.000 0.995 517 T CB 1.587 70.645 68.868 0.318 0.000 1.260 517 T HN 0.632 nan 8.240 nan 0.000 0.581 518 R N -0.069 120.593 120.500 0.270 0.000 2.235 518 R HA 0.065 4.640 4.340 0.392 0.000 0.213 518 R C 1.873 178.380 176.300 0.345 0.000 1.059 518 R CA 1.349 57.615 56.100 0.277 0.000 0.997 518 R CB -2.017 28.394 30.300 0.184 0.000 0.884 518 R HN 0.885 nan 8.270 nan 0.000 0.462 519 S N -1.970 113.881 115.700 0.252 0.000 2.520 519 S HA 0.631 5.336 4.470 0.392 0.000 0.219 519 S C 0.646 175.061 174.600 -0.310 0.000 1.028 519 S CA 0.001 58.278 58.200 0.128 0.000 0.921 519 S CB 0.646 63.866 63.200 0.033 0.000 0.844 519 S HN 0.911 nan 8.310 nan 0.000 0.495 520 A N 0.708 123.159 122.820 -0.615 0.000 2.602 520 A HA 0.777 5.331 4.320 0.392 0.000 0.290 520 A C -1.652 175.379 177.584 -0.922 0.000 1.114 520 A CA -0.797 50.504 52.037 -1.226 0.000 0.683 520 A CB 0.943 19.390 19.000 -0.922 0.000 1.281 520 A HN 0.473 nan 8.150 nan 0.000 0.416 521 I N 0.615 120.714 120.570 -0.785 0.000 2.441 521 I HA 0.659 5.064 4.170 0.392 0.000 0.295 521 I C -1.637 174.193 176.117 -0.479 0.000 0.994 521 I CA -1.126 59.943 61.300 -0.385 0.000 1.144 521 I CB 1.153 38.924 38.000 -0.382 0.000 1.314 521 I HN 0.475 nan 8.210 nan 0.000 0.445 522 I N 7.954 128.183 120.570 -0.567 0.000 2.362 522 I HA 0.372 4.777 4.170 0.392 0.000 0.289 522 I C -0.862 175.003 176.117 -0.420 0.000 0.994 522 I CA -0.144 60.779 61.300 -0.629 0.000 1.158 522 I CB 1.559 38.872 38.000 -1.145 0.000 1.315 522 I HN 0.366 nan 8.210 nan 0.000 0.451 523 L N 6.016 127.088 121.223 -0.253 0.000 2.349 523 L HA 0.476 5.051 4.340 0.392 0.000 0.278 523 L C -0.293 176.560 176.870 -0.028 0.000 0.996 523 L CA -0.524 54.234 54.840 -0.136 0.000 0.825 523 L CB 1.263 43.209 42.059 -0.189 0.000 1.243 523 L HN 0.580 nan 8.230 nan 0.000 0.412 524 H N 4.963 123.975 119.070 -0.097 0.000 2.581 524 H HA 0.511 5.303 4.556 0.392 0.000 0.308 524 H C -1.085 174.184 175.328 -0.098 0.000 1.040 524 H CA -0.780 55.226 56.048 -0.070 0.000 1.231 524 H CB 1.086 30.835 29.762 -0.020 0.000 1.396 524 H HN 0.517 nan 8.280 nan 0.000 0.467 525 L N 3.319 124.439 121.223 -0.173 0.000 2.399 525 L HA 0.088 4.662 4.340 0.392 0.000 0.265 525 L C 1.780 178.374 176.870 -0.460 0.000 1.089 525 L CA -0.384 54.265 54.840 -0.319 0.000 0.802 525 L CB 1.584 43.531 42.059 -0.187 0.000 1.180 525 L HN 0.696 nan 8.230 nan 0.000 0.454 526 S N -0.615 114.736 115.700 -0.582 0.000 2.507 526 S HA -0.147 4.558 4.470 0.392 0.000 0.235 526 S C 1.027 175.469 174.600 -0.264 0.000 0.988 526 S CA 0.918 58.750 58.200 -0.614 0.000 0.944 526 S CB -0.789 61.674 63.200 -1.229 0.000 0.762 526 S HN 0.866 nan 8.310 nan 0.000 0.526 527 N N 0.258 118.842 118.700 -0.193 0.000 2.383 527 N HA 0.296 5.271 4.740 0.392 0.000 0.192 527 N C 1.262 176.661 175.510 -0.184 0.000 1.141 527 N CA 0.269 53.267 53.050 -0.087 0.000 0.851 527 N CB -0.057 38.410 38.487 -0.033 0.000 0.976 527 N HN 0.506 nan 8.380 nan 0.000 0.465 528 G N -0.059 108.682 108.800 -0.098 0.000 2.195 528 G HA2 -0.297 3.897 3.960 0.392 0.000 0.246 528 G HA3 -0.297 3.897 3.960 0.392 0.000 0.246 528 G C 0.034 174.944 174.900 0.017 0.000 0.984 528 G CA 0.100 45.144 45.100 -0.094 0.000 0.633 528 G HN 0.393 nan 8.290 nan 0.000 0.525 529 S N -0.431 115.281 115.700 0.020 0.000 2.572 529 S HA 0.506 5.211 4.470 0.392 0.000 0.279 529 S C 0.315 174.989 174.600 0.123 0.000 1.341 529 S CA 0.155 58.392 58.200 0.063 0.000 1.043 529 S CB 2.019 65.266 63.200 0.078 0.000 0.887 529 S HN 0.835 nan 8.310 nan 0.000 0.516 530 V N 3.197 123.152 119.914 0.069 0.000 2.531 530 V HA 0.444 4.799 4.120 0.392 0.000 0.301 530 V C -0.212 175.887 176.094 0.010 0.000 1.034 530 V CA -0.660 61.660 62.300 0.033 0.000 0.865 530 V CB 1.596 33.402 31.823 -0.029 0.000 0.995 530 V HN 0.846 nan 8.190 nan 0.000 0.424 531 Q N 4.290 124.081 119.800 -0.015 0.000 2.337 531 Q HA 0.735 5.310 4.340 0.392 0.000 0.266 531 Q C -1.585 174.351 176.000 -0.106 0.000 1.023 531 Q CA -0.644 55.146 55.803 -0.021 0.000 0.829 531 Q CB 2.063 30.823 28.738 0.036 0.000 1.306 531 Q HN 0.775 nan 8.270 nan 0.000 0.449 532 I N 3.616 124.117 120.570 -0.115 0.000 2.439 532 I HA 0.324 4.729 4.170 0.392 0.000 0.283 532 I C -0.850 175.081 176.117 -0.310 0.000 1.023 532 I CA -0.584 60.552 61.300 -0.273 0.000 1.100 532 I CB 1.744 39.570 38.000 -0.290 0.000 1.238 532 I HN 0.568 nan 8.210 nan 0.000 0.445 533 N N 6.454 124.953 118.700 -0.335 0.000 2.426 533 N HA 0.398 5.373 4.740 0.392 0.000 0.257 533 N C -1.114 174.121 175.510 -0.459 0.000 1.002 533 N CA -0.614 52.325 53.050 -0.185 0.000 0.942 533 N CB 1.112 39.676 38.487 0.129 0.000 1.112 533 N HN 0.305 nan 8.380 nan 0.000 0.499 534 F N 2.226 122.094 119.950 -0.137 0.000 2.445 534 F HA 0.195 4.960 4.527 0.397 0.000 0.359 534 F C 1.056 176.792 175.800 -0.107 0.000 1.101 534 F CA -0.550 57.314 58.000 -0.227 0.000 1.177 534 F CB 0.253 39.163 39.000 -0.149 0.000 1.110 534 F HN 0.493 nan 8.300 nan 0.000 0.522 535 F N 0.522 120.549 119.950 0.127 0.000 2.113 535 F HA -0.162 4.597 4.527 0.386 0.000 0.297 535 F C 2.343 178.088 175.800 -0.092 0.000 1.103 535 F CA 1.179 59.223 58.000 0.074 0.000 1.248 535 F CB -0.795 38.267 39.000 0.104 0.000 0.999 535 F HN 0.527 nan 8.300 nan 0.000 0.475 536 Q N -0.194 119.682 119.800 0.127 0.000 2.079 536 Q HA -0.176 4.399 4.340 0.392 0.000 0.200 536 Q C 0.979 176.856 176.000 -0.205 0.000 0.974 536 Q CA 1.729 57.521 55.803 -0.018 0.000 0.840 536 Q CB -0.140 28.617 28.738 0.032 0.000 0.898 536 Q HN 0.510 nan 8.270 nan 0.000 0.430 537 D N -3.088 117.199 120.400 -0.188 0.000 2.469 537 D HA -0.019 4.856 4.640 0.392 0.000 0.215 537 D C -0.296 175.938 176.300 -0.110 0.000 1.154 537 D CA -0.114 53.789 54.000 -0.162 0.000 0.832 537 D CB -0.002 40.768 40.800 -0.051 0.000 1.008 537 D HN 0.186 nan 8.370 nan 0.000 0.506 538 H N -0.509 118.647 119.070 0.143 0.000 3.080 538 H HA -0.154 4.635 4.556 0.390 0.000 0.254 538 H C -0.009 175.387 175.328 0.113 0.000 1.179 538 H CA 1.202 57.333 56.048 0.137 0.000 1.144 538 H CB -2.759 27.061 29.762 0.097 0.000 1.261 538 H HN 0.507 nan 8.280 nan 0.000 0.333 539 T N -0.624 114.034 114.554 0.174 0.000 2.882 539 T HA 0.656 5.241 4.350 0.392 0.000 0.287 539 T C 0.294 175.172 174.700 0.297 0.000 1.014 539 T CA -0.673 61.507 62.100 0.134 0.000 1.049 539 T CB 2.683 71.616 68.868 0.107 0.000 1.001 539 T HN 0.308 nan 8.240 nan 0.000 0.525 540 K N 1.153 121.681 120.400 0.214 0.000 2.523 540 K HA 0.546 5.101 4.320 0.392 0.000 0.257 540 K C -1.266 175.459 176.600 0.208 0.000 0.932 540 K CA -0.747 55.662 56.287 0.204 0.000 0.812 540 K CB 2.331 34.879 32.500 0.080 0.000 1.326 540 K HN 0.489 nan 8.250 nan 0.000 0.433 541 L N 3.341 124.681 121.223 0.196 0.000 2.334 541 L HA 0.614 5.189 4.340 0.392 0.000 0.276 541 L C -0.660 176.223 176.870 0.021 0.000 1.014 541 L CA -1.032 53.884 54.840 0.126 0.000 0.815 541 L CB 1.460 43.622 42.059 0.172 0.000 1.268 541 L HN 0.486 nan 8.230 nan 0.000 0.428 542 I N 3.899 124.449 120.570 -0.032 0.000 2.439 542 I HA 0.355 4.760 4.170 0.392 0.000 0.283 542 I C -0.817 175.305 176.117 0.008 0.000 1.023 542 I CA -0.233 61.059 61.300 -0.012 0.000 1.100 542 I CB 1.610 39.589 38.000 -0.035 0.000 1.238 542 I HN 0.332 nan 8.210 nan 0.000 0.445 543 L N 6.177 127.416 121.223 0.026 0.000 2.282 543 L HA 0.527 5.102 4.340 0.392 0.000 0.288 543 L C -0.447 176.441 176.870 0.029 0.000 1.033 543 L CA -0.455 54.401 54.840 0.026 0.000 0.807 543 L CB 1.723 43.792 42.059 0.017 0.000 1.209 543 L HN 0.629 nan 8.230 nan 0.000 0.423 544 C N 5.933 125.249 119.300 0.028 0.000 2.322 544 C HA 0.519 5.214 4.460 0.392 0.000 0.324 544 C C -1.179 173.812 174.990 0.002 0.000 1.249 544 C CA -1.562 57.465 59.018 0.015 0.000 1.453 544 C CB 1.264 29.023 27.740 0.032 0.000 2.145 544 C HN 0.698 nan 8.230 nan 0.000 0.466 545 P HA -0.046 nan 4.420 nan 0.000 0.229 545 P C 1.281 178.580 177.300 -0.001 0.000 1.160 545 P CA 1.102 64.199 63.100 -0.005 0.000 0.777 545 P CB 0.245 31.948 31.700 0.004 0.000 0.814 546 L N -1.344 119.861 121.223 -0.029 0.000 2.095 546 L HA 0.025 4.600 4.340 0.392 0.000 0.204 546 L C 2.584 179.466 176.870 0.020 0.000 1.080 546 L CA 1.079 55.917 54.840 -0.004 0.000 0.759 546 L CB -0.820 41.225 42.059 -0.023 0.000 0.914 546 L HN -0.109 nan 8.230 nan 0.000 0.439 547 M N -0.270 119.343 119.600 0.022 0.000 2.558 547 M HA 0.158 4.873 4.480 0.392 0.000 0.255 547 M C 1.206 177.528 176.300 0.036 0.000 1.113 547 M CA 0.507 55.827 55.300 0.033 0.000 1.097 547 M CB -0.716 31.907 32.600 0.039 0.000 1.426 547 M HN 0.267 nan 8.290 nan 0.000 0.488 548 A N 1.485 124.324 122.820 0.031 0.000 2.610 548 A HA 0.027 4.582 4.320 0.392 0.000 0.299 548 A C 0.389 177.999 177.584 0.043 0.000 1.487 548 A CA 0.731 52.788 52.037 0.034 0.000 0.743 548 A CB -2.018 17.002 19.000 0.034 0.000 1.070 548 A HN 0.680 nan 8.150 nan 0.000 0.439 549 A N -0.908 121.939 122.820 0.045 0.000 2.469 549 A HA 0.919 5.474 4.320 0.392 0.000 0.299 549 A C -0.194 177.424 177.584 0.056 0.000 1.098 549 A CA 0.065 52.138 52.037 0.060 0.000 0.737 549 A CB 1.896 20.929 19.000 0.055 0.000 1.312 549 A HN 1.930 nan 8.150 nan 0.000 0.414 550 V N 0.683 120.645 119.914 0.080 0.000 2.656 550 V HA 0.758 5.113 4.120 0.392 0.000 0.307 550 V C -0.606 175.522 176.094 0.057 0.000 1.051 550 V CA -0.094 62.246 62.300 0.067 0.000 0.893 550 V CB 2.207 34.073 31.823 0.073 0.000 0.999 550 V HN 0.980 nan 8.190 nan 0.000 0.426 551 T N 6.528 121.049 114.554 -0.055 0.000 2.794 551 T HA 0.472 5.057 4.350 0.392 0.000 0.280 551 T C -1.474 173.126 174.700 -0.165 0.000 0.987 551 T CA 0.014 61.965 62.100 -0.249 0.000 0.993 551 T CB 0.887 69.426 68.868 -0.549 0.000 0.939 551 T HN 0.603 nan 8.240 nan 0.000 0.449 552 Y N 4.041 124.179 120.300 -0.271 0.000 2.328 552 Y HA 0.579 5.363 4.550 0.391 0.000 0.337 552 Y C -0.893 174.847 175.900 -0.267 0.000 0.966 552 Y CA -1.940 56.063 58.100 -0.161 0.000 1.136 552 Y CB 0.486 38.972 38.460 0.045 0.000 1.170 552 Y HN 0.549 nan 8.280 nan 0.000 0.470 553 I N 7.165 127.438 120.570 -0.495 0.000 2.307 553 I HA 0.188 4.593 4.170 0.392 0.000 0.289 553 I C -0.273 175.436 176.117 -0.680 0.000 1.021 553 I CA -0.723 60.286 61.300 -0.486 0.000 1.224 553 I CB 0.700 38.544 38.000 -0.261 0.000 1.376 553 I HN 0.616 nan 8.210 nan 0.000 0.470 554 D N 3.586 123.587 120.400 -0.665 0.000 2.478 554 D HA 0.008 4.883 4.640 0.392 0.000 0.269 554 D C 1.099 177.266 176.300 -0.222 0.000 1.232 554 D CA -0.376 53.263 54.000 -0.600 0.000 1.059 554 D CB 0.481 41.044 40.800 -0.394 0.000 1.104 554 D HN 0.402 nan 8.370 nan 0.000 0.566 555 E N -1.289 118.844 120.200 -0.111 0.000 2.338 555 E HA -0.194 4.391 4.350 0.392 0.000 0.197 555 E C 1.132 177.735 176.600 0.006 0.000 1.007 555 E CA 1.211 57.606 56.400 -0.009 0.000 0.849 555 E CB -1.068 28.642 29.700 0.017 0.000 0.774 555 E HN 0.767 nan 8.360 nan 0.000 0.506 556 K N 0.303 120.690 120.400 -0.022 0.000 2.493 556 K HA 0.363 4.918 4.320 0.392 0.000 0.207 556 K C 0.503 177.095 176.600 -0.014 0.000 1.033 556 K CA -0.368 55.914 56.287 -0.009 0.000 1.161 556 K CB -0.006 32.491 32.500 -0.006 0.000 0.873 556 K HN 0.088 nan 8.250 nan 0.000 0.491 557 R N 0.382 120.867 120.500 -0.023 0.000 3.953 557 R HA -0.156 4.419 4.340 0.392 0.000 0.340 557 R C -0.783 175.520 176.300 0.005 0.000 1.195 557 R CA 1.075 57.172 56.100 -0.006 0.000 0.929 557 R CB -1.983 28.327 30.300 0.016 0.000 1.402 557 R HN 0.506 nan 8.270 nan 0.000 0.540 558 D N 0.140 120.525 120.400 -0.024 0.000 2.351 558 D HA 0.129 5.004 4.640 0.392 0.000 0.251 558 D C -0.790 175.515 176.300 0.008 0.000 1.137 558 D CA 0.320 54.321 54.000 0.001 0.000 0.879 558 D CB 0.447 41.240 40.800 -0.012 0.000 1.181 558 D HN -0.058 nan 8.370 nan 0.000 0.448 559 F N 4.470 124.340 119.950 -0.134 0.000 2.426 559 F HA 0.386 5.147 4.527 0.389 0.000 0.348 559 F C -0.502 175.201 175.800 -0.162 0.000 1.124 559 F CA -0.688 57.210 58.000 -0.170 0.000 1.008 559 F CB 0.692 39.578 39.000 -0.190 0.000 1.139 559 F HN 0.114 nan 8.300 nan 0.000 0.452 560 R N 3.629 124.047 120.500 -0.137 0.000 2.628 560 R HA 0.446 5.021 4.340 0.392 0.000 0.288 560 R C -1.245 174.783 176.300 -0.452 0.000 0.980 560 R CA -0.815 55.137 56.100 -0.247 0.000 0.891 560 R CB 1.935 32.069 30.300 -0.276 0.000 1.188 560 R HN 0.578 nan 8.270 nan 0.000 0.450 561 T N 3.442 117.728 114.554 -0.446 0.000 2.779 561 T HA 0.572 5.157 4.350 0.392 0.000 0.280 561 T C -0.841 173.613 174.700 -0.410 0.000 0.987 561 T CA -0.400 61.508 62.100 -0.321 0.000 0.966 561 T CB 0.528 69.349 68.868 -0.078 0.000 0.933 561 T HN 0.259 nan 8.240 nan 0.000 0.442 562 Y N 1.116 121.423 120.300 0.012 0.000 2.485 562 Y HA 0.522 5.307 4.550 0.391 0.000 0.345 562 Y C 0.788 176.702 175.900 0.024 0.000 0.998 562 Y CA -1.444 56.670 58.100 0.022 0.000 1.059 562 Y CB 1.375 39.844 38.460 0.016 0.000 1.234 562 Y HN 0.325 nan 8.280 nan 0.000 0.461 563 R N 2.749 123.365 120.500 0.194 0.000 2.298 563 R HA 0.247 4.822 4.340 0.392 0.000 0.310 563 R C 0.611 176.980 176.300 0.114 0.000 1.068 563 R CA -0.321 55.855 56.100 0.125 0.000 0.957 563 R CB 0.847 31.207 30.300 0.099 0.000 1.003 563 R HN 0.821 nan 8.270 nan 0.000 0.454 564 L N 1.660 122.928 121.223 0.074 0.000 2.042 564 L HA -0.279 4.296 4.340 0.392 0.000 0.210 564 L C 2.534 179.414 176.870 0.018 0.000 1.076 564 L CA 1.989 56.852 54.840 0.038 0.000 0.749 564 L CB -0.488 41.585 42.059 0.023 0.000 0.893 564 L HN 0.756 nan 8.230 nan 0.000 0.432 565 S N -0.106 115.607 115.700 0.022 0.000 2.399 565 S HA -0.154 4.551 4.470 0.392 0.000 0.231 565 S C 1.910 176.504 174.600 -0.011 0.000 1.022 565 S CA 0.979 59.179 58.200 -0.000 0.000 0.983 565 S CB -0.648 62.555 63.200 0.006 0.000 0.803 565 S HN 0.389 nan 8.310 nan 0.000 0.480 566 L N 0.530 121.779 121.223 0.044 0.000 2.109 566 L HA 0.086 4.661 4.340 0.392 0.000 0.207 566 L C 2.542 179.464 176.870 0.087 0.000 1.086 566 L CA 0.796 55.691 54.840 0.091 0.000 0.760 566 L CB -0.614 41.589 42.059 0.241 0.000 0.910 566 L HN 0.297 nan 8.230 nan 0.000 0.437 567 L N -0.281 120.975 121.223 0.054 0.000 2.187 567 L HA -0.222 4.353 4.340 0.392 0.000 0.213 567 L C 2.445 179.282 176.870 -0.056 0.000 1.100 567 L CA 1.207 56.039 54.840 -0.014 0.000 0.765 567 L CB -0.416 41.592 42.059 -0.085 0.000 0.904 567 L HN 0.326 nan 8.230 nan 0.000 0.437 568 E N -0.296 119.861 120.200 -0.072 0.000 2.106 568 E HA -0.244 4.341 4.350 0.392 0.000 0.192 568 E C 2.056 178.567 176.600 -0.149 0.000 0.984 568 E CA 1.026 57.367 56.400 -0.099 0.000 0.806 568 E CB 0.099 29.748 29.700 -0.086 0.000 0.750 568 E HN 0.454 nan 8.360 nan 0.000 0.458 569 E N -0.427 119.627 120.200 -0.244 0.000 2.046 569 E HA -0.148 4.436 4.350 0.392 0.000 0.190 569 E C 1.187 177.493 176.600 -0.490 0.000 0.982 569 E CA 0.965 57.086 56.400 -0.465 0.000 0.800 569 E CB 0.167 29.401 29.700 -0.777 0.000 0.756 569 E HN 0.266 nan 8.360 nan 0.000 0.449 570 Y N -0.748 119.536 120.300 -0.026 0.000 2.481 570 Y HA 0.327 5.112 4.550 0.391 0.000 0.258 570 Y C 1.075 176.947 175.900 -0.048 0.000 1.103 570 Y CA 0.374 58.457 58.100 -0.027 0.000 1.287 570 Y CB 0.822 39.275 38.460 -0.011 0.000 1.108 570 Y HN 0.179 nan 8.280 nan 0.000 0.529 571 G N 0.200 109.023 108.800 0.038 0.000 2.725 571 G HA2 -0.061 4.134 3.960 0.392 0.000 0.220 571 G HA3 -0.061 4.134 3.960 0.392 0.000 0.220 571 G C -0.467 174.394 174.900 -0.065 0.000 1.357 571 G CA -0.896 44.188 45.100 -0.026 0.000 0.866 571 G HN 0.952 nan 8.290 nan 0.000 0.548 572 C N -2.635 116.605 119.300 -0.100 0.000 3.275 572 C HA 0.765 5.460 4.460 0.392 0.000 0.340 572 C C 1.020 175.938 174.990 -0.120 0.000 1.366 572 C CA -0.479 58.446 59.018 -0.155 0.000 1.227 572 C CB 0.556 28.133 27.740 -0.271 0.000 1.512 572 C HN 2.440 nan 8.230 nan 0.000 0.461 573 C N 0.562 119.791 119.300 -0.119 0.000 2.649 573 C HA 0.759 5.454 4.460 0.392 0.000 0.377 573 C C 1.915 176.840 174.990 -0.109 0.000 1.321 573 C CA 0.555 59.521 59.018 -0.087 0.000 2.368 573 C CB -0.373 27.333 27.740 -0.057 0.000 2.597 573 C HN 1.603 nan 8.230 nan 0.000 0.678 574 K N 0.188 120.538 120.400 -0.084 0.000 2.209 574 K HA -0.051 4.504 4.320 0.392 0.000 0.204 574 K C 1.874 178.404 176.600 -0.117 0.000 1.048 574 K CA 2.123 58.356 56.287 -0.090 0.000 0.940 574 K CB -0.996 31.465 32.500 -0.065 0.000 0.729 574 K HN 0.817 nan 8.250 nan 0.000 0.451 575 E N -0.093 120.037 120.200 -0.116 0.000 2.028 575 E HA -0.077 4.508 4.350 0.392 0.000 0.191 575 E C 2.093 178.520 176.600 -0.289 0.000 0.988 575 E CA 1.142 57.452 56.400 -0.150 0.000 0.799 575 E CB -0.465 29.203 29.700 -0.053 0.000 0.755 575 E HN 0.550 nan 8.360 nan 0.000 0.447 576 L N 0.638 121.641 121.223 -0.366 0.000 2.056 576 L HA 0.050 4.625 4.340 0.392 0.000 0.207 576 L C 2.352 179.012 176.870 -0.351 0.000 1.078 576 L CA 2.204 56.708 54.840 -0.560 0.000 0.749 576 L CB -1.110 40.616 42.059 -0.555 0.000 0.901 576 L HN 0.228 nan 8.230 nan 0.000 0.433 577 A N -1.286 121.388 122.820 -0.243 0.000 1.873 577 A HA -0.300 4.255 4.320 0.392 0.000 0.218 577 A C 2.557 180.058 177.584 -0.139 0.000 1.193 577 A CA 2.341 54.276 52.037 -0.170 0.000 0.629 577 A CB -1.394 17.527 19.000 -0.131 0.000 0.826 577 A HN 0.559 nan 8.150 nan 0.000 0.447 578 S N -0.704 114.910 115.700 -0.143 0.000 2.383 578 S HA -0.210 4.495 4.470 0.392 0.000 0.229 578 S C 2.146 176.686 174.600 -0.100 0.000 1.030 578 S CA 1.672 59.806 58.200 -0.111 0.000 1.002 578 S CB -0.342 62.777 63.200 -0.135 0.000 0.829 578 S HN 0.607 nan 8.310 nan 0.000 0.467 579 R N 0.050 120.435 120.500 -0.192 0.000 2.115 579 R HA 0.182 4.756 4.340 0.392 0.000 0.226 579 R C 2.279 178.603 176.300 0.040 0.000 1.100 579 R CA 1.139 57.154 56.100 -0.141 0.000 0.980 579 R CB -0.299 29.793 30.300 -0.347 0.000 0.875 579 R HN 0.413 nan 8.270 nan 0.000 0.445 580 L N 0.047 121.240 121.223 -0.050 0.000 2.217 580 L HA -0.089 4.486 4.340 0.392 0.000 0.211 580 L C 2.373 179.255 176.870 0.019 0.000 1.107 580 L CA 1.106 55.936 54.840 -0.017 0.000 0.783 580 L CB -0.232 41.781 42.059 -0.078 0.000 0.919 580 L HN 0.143 nan 8.230 nan 0.000 0.442 581 R N -1.120 119.393 120.500 0.021 0.000 2.073 581 R HA -0.182 4.393 4.340 0.392 0.000 0.229 581 R C 2.259 178.613 176.300 0.090 0.000 1.120 581 R CA 1.394 57.515 56.100 0.035 0.000 0.967 581 R CB -0.455 29.859 30.300 0.024 0.000 0.862 581 R HN 0.235 nan 8.270 nan 0.000 0.436 582 Y N 1.467 121.788 120.300 0.035 0.000 2.181 582 Y HA -0.222 4.561 4.550 0.389 0.000 0.288 582 Y C 2.329 178.284 175.900 0.092 0.000 1.146 582 Y CA 1.365 59.521 58.100 0.094 0.000 1.164 582 Y CB -0.288 38.289 38.460 0.196 0.000 0.982 582 Y HN 0.061 nan 8.280 nan 0.000 0.515 583 A N 0.596 123.527 122.820 0.184 0.000 1.933 583 A HA -0.214 4.341 4.320 0.392 0.000 0.218 583 A C 2.396 179.971 177.584 -0.015 0.000 1.175 583 A CA 1.734 53.818 52.037 0.078 0.000 0.628 583 A CB -0.743 18.311 19.000 0.091 0.000 0.814 583 A HN 0.438 nan 8.150 nan 0.000 0.444 584 R N -0.222 120.273 120.500 -0.008 0.000 2.081 584 R HA -0.111 4.464 4.340 0.392 0.000 0.235 584 R C 1.931 178.198 176.300 -0.056 0.000 1.131 584 R CA 2.155 58.245 56.100 -0.018 0.000 0.960 584 R CB -1.088 29.219 30.300 0.011 0.000 0.856 584 R HN 0.491 nan 8.270 nan 0.000 0.436 585 T N 1.560 116.050 114.554 -0.106 0.000 2.759 585 T HA -0.130 4.455 4.350 0.392 0.000 0.269 585 T C 1.867 176.470 174.700 -0.163 0.000 1.042 585 T CA 1.474 63.480 62.100 -0.157 0.000 1.140 585 T CB -0.050 68.678 68.868 -0.233 0.000 0.864 585 T HN 0.149 nan 8.240 nan 0.000 0.455 586 M N 0.716 120.208 119.600 -0.180 0.000 2.156 586 M HA 0.043 4.758 4.480 0.392 0.000 0.264 586 M C 2.502 178.822 176.300 0.033 0.000 1.067 586 M CA 0.917 56.201 55.300 -0.028 0.000 1.131 586 M CB -1.358 31.201 32.600 -0.067 0.000 1.368 586 M HN 0.130 nan 8.290 nan 0.000 0.416 587 V N 0.694 120.591 119.914 -0.029 0.000 2.490 587 V HA -0.245 4.110 4.120 0.392 0.000 0.250 587 V C 2.017 178.085 176.094 -0.044 0.000 1.061 587 V CA 1.603 63.879 62.300 -0.040 0.000 1.064 587 V CB -0.749 31.046 31.823 -0.047 0.000 0.670 587 V HN 0.347 nan 8.190 nan 0.000 0.461 588 D N 0.275 120.644 120.400 -0.051 0.000 2.104 588 D HA -0.165 4.710 4.640 0.392 0.000 0.194 588 D C 2.257 178.508 176.300 -0.081 0.000 0.994 588 D CA 1.299 55.261 54.000 -0.063 0.000 0.830 588 D CB -0.130 40.630 40.800 -0.067 0.000 0.959 588 D HN 0.446 nan 8.370 nan 0.000 0.452 589 K N 0.333 120.674 120.400 -0.099 0.000 2.032 589 K HA -0.108 4.447 4.320 0.392 0.000 0.209 589 K C 2.398 178.912 176.600 -0.145 0.000 1.048 589 K CA 0.654 56.827 56.287 -0.190 0.000 0.927 589 K CB -0.232 32.058 32.500 -0.351 0.000 0.712 589 K HN 0.144 nan 8.250 nan 0.000 0.441 590 L N 0.883 122.102 121.223 -0.007 0.000 2.013 590 L HA -0.244 4.330 4.340 0.392 0.000 0.212 590 L C 2.416 179.264 176.870 -0.038 0.000 1.073 590 L CA 1.344 56.192 54.840 0.014 0.000 0.753 590 L CB -0.512 41.535 42.059 -0.021 0.000 0.890 590 L HN 0.201 nan 8.230 nan 0.000 0.432 591 L N -1.140 120.050 121.223 -0.055 0.000 2.201 591 L HA -0.175 4.400 4.340 0.392 0.000 0.212 591 L C 2.790 179.629 176.870 -0.052 0.000 1.105 591 L CA 1.035 55.846 54.840 -0.049 0.000 0.775 591 L CB -0.340 41.688 42.059 -0.050 0.000 0.913 591 L HN 0.252 nan 8.230 nan 0.000 0.440 592 S N -0.583 115.073 115.700 -0.072 0.000 2.387 592 S HA -0.146 4.559 4.470 0.392 0.000 0.226 592 S C 2.239 176.792 174.600 -0.078 0.000 1.026 592 S CA 1.344 59.496 58.200 -0.079 0.000 0.972 592 S CB -0.109 63.030 63.200 -0.103 0.000 0.814 592 S HN 0.569 nan 8.310 nan 0.000 0.477 593 S N 0.383 116.030 115.700 -0.087 0.000 2.453 593 S HA 0.192 4.897 4.470 0.392 0.000 0.231 593 S C 0.761 175.341 174.600 -0.034 0.000 1.005 593 S CA 0.558 58.715 58.200 -0.072 0.000 0.949 593 S CB -0.306 62.841 63.200 -0.087 0.000 0.774 593 S HN 0.596 nan 8.310 nan 0.000 0.510 594 R N 0.000 120.487 120.500 -0.022 0.000 2.786 594 R HA 0.000 4.575 4.340 0.392 0.000 0.208 594 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 594 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 594 R HN 0.000 nan 8.270 nan 0.000 0.535