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 3bzi_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 LSS 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 0.000 176.286 176.300 -0.023 0.000 2.045 371 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 371 D CB 0.000 40.829 40.800 0.048 0.000 0.688 372 C N 3.731 122.982 119.300 -0.083 0.000 2.398 372 C HA -0.171 4.290 4.460 0.003 0.000 0.276 372 C C 2.312 177.300 174.990 -0.005 0.000 1.222 372 C CA 1.236 60.202 59.018 -0.087 0.000 1.746 372 C CB -0.906 26.725 27.740 -0.182 0.000 2.039 372 C HN 0.680 nan 8.230 nan 0.000 0.470 373 H N 0.311 119.405 119.070 0.039 0.000 2.321 373 H HA -0.025 4.533 4.556 0.002 0.000 0.300 373 H C 2.269 177.611 175.328 0.022 0.000 1.087 373 H CA 1.804 57.879 56.048 0.044 0.000 1.319 373 H CB -0.823 28.985 29.762 0.078 0.000 1.379 373 H HN 0.484 nan 8.280 nan 0.000 0.501 374 L N 0.030 121.335 121.223 0.137 0.000 2.093 374 L HA -0.136 4.206 4.340 0.003 0.000 0.208 374 L C 2.478 179.356 176.870 0.013 0.000 1.085 374 L CA 1.107 55.959 54.840 0.021 0.000 0.755 374 L CB -0.293 41.738 42.059 -0.047 0.000 0.904 374 L HN 0.154 nan 8.230 nan 0.000 0.435 375 S N -0.448 115.263 115.700 0.019 0.000 2.368 375 S HA -0.158 4.314 4.470 0.003 0.000 0.224 375 S C 1.482 176.094 174.600 0.020 0.000 1.029 375 S CA 1.170 59.373 58.200 0.006 0.000 0.988 375 S CB -0.280 62.919 63.200 -0.002 0.000 0.838 375 S HN 0.408 nan 8.310 nan 0.000 0.462 376 D N 1.544 121.970 120.400 0.044 0.000 2.104 376 D HA -0.103 4.538 4.640 0.003 0.000 0.194 376 D C 1.811 178.138 176.300 0.046 0.000 0.994 376 D CA 0.955 54.986 54.000 0.052 0.000 0.830 376 D CB -0.380 40.468 40.800 0.080 0.000 0.959 376 D HN 0.290 nan 8.370 nan 0.000 0.452 377 M N -0.004 119.623 119.600 0.046 0.000 2.159 377 M HA -0.162 4.319 4.480 0.003 0.000 0.263 377 M C 1.951 178.264 176.300 0.021 0.000 1.063 377 M CA 1.038 56.356 55.300 0.029 0.000 1.110 377 M CB 0.032 32.640 32.600 0.013 0.000 1.374 377 M HN 0.066 nan 8.290 nan 0.000 0.411 378 L N 1.024 122.255 121.223 0.013 0.000 2.046 378 L HA -0.232 4.110 4.340 0.003 0.000 0.208 378 L C 2.399 179.298 176.870 0.048 0.000 1.077 378 L CA 2.441 57.290 54.840 0.015 0.000 0.747 378 L CB -1.078 40.976 42.059 -0.008 0.000 0.896 378 L HN 0.554 nan 8.230 nan 0.000 0.432 379 Q N -0.433 119.392 119.800 0.042 0.000 2.084 379 Q HA -0.250 4.091 4.340 0.003 0.000 0.202 379 Q C 2.070 178.120 176.000 0.083 0.000 0.978 379 Q CA 2.181 58.025 55.803 0.068 0.000 0.844 379 Q CB -0.696 28.066 28.738 0.040 0.000 0.898 379 Q HN 0.682 nan 8.270 nan 0.000 0.426 380 Q N -0.112 119.721 119.800 0.055 0.000 2.084 380 Q HA -0.068 4.273 4.340 0.003 0.000 0.202 380 Q C 2.180 178.201 176.000 0.035 0.000 0.978 380 Q CA 1.711 57.540 55.803 0.043 0.000 0.844 380 Q CB -0.105 28.655 28.738 0.037 0.000 0.898 380 Q HN 0.431 nan 8.270 nan 0.000 0.426 381 L N -1.032 120.215 121.223 0.041 0.000 2.095 381 L HA -0.132 4.209 4.340 0.003 0.000 0.204 381 L C 2.402 179.288 176.870 0.026 0.000 1.080 381 L CA 0.993 55.847 54.840 0.024 0.000 0.759 381 L CB -0.355 41.718 42.059 0.022 0.000 0.914 381 L HN 0.296 nan 8.230 nan 0.000 0.439 382 H N -0.637 118.424 119.070 -0.015 0.000 2.319 382 H HA -0.206 4.351 4.556 0.001 0.000 0.299 382 H C 2.527 177.846 175.328 -0.015 0.000 1.092 382 H CA 2.013 58.052 56.048 -0.016 0.000 1.302 382 H CB 0.037 29.790 29.762 -0.015 0.000 1.373 382 H HN 0.165 nan 8.280 nan 0.000 0.497 383 S N -1.032 114.659 115.700 -0.016 0.000 2.348 383 S HA -0.165 4.307 4.470 0.003 0.000 0.221 383 S C 2.351 176.894 174.600 -0.095 0.000 1.033 383 S CA 1.330 59.494 58.200 -0.060 0.000 1.010 383 S CB -0.898 62.312 63.200 0.018 0.000 0.891 383 S HN 0.376 nan 8.310 nan 0.000 0.442 384 V N 2.554 122.431 119.914 -0.062 0.000 2.427 384 V HA -0.119 4.002 4.120 0.003 0.000 0.248 384 V C 1.877 177.914 176.094 -0.095 0.000 1.051 384 V CA 2.303 64.564 62.300 -0.065 0.000 1.048 384 V CB -0.878 30.918 31.823 -0.044 0.000 0.666 384 V HN 0.519 nan 8.190 nan 0.000 0.456 385 N N 1.140 119.772 118.700 -0.113 0.000 2.244 385 N HA -0.064 4.678 4.740 0.003 0.000 0.183 385 N C 1.833 177.252 175.510 -0.152 0.000 1.016 385 N CA 1.594 54.572 53.050 -0.119 0.000 0.866 385 N CB -0.651 37.776 38.487 -0.100 0.000 0.980 385 N HN 0.589 nan 8.380 nan 0.000 0.430 386 A N 0.756 123.439 122.820 -0.228 0.000 2.019 386 A HA -0.107 4.215 4.320 0.003 0.000 0.219 386 A C 2.225 179.731 177.584 -0.129 0.000 1.164 386 A CA 1.704 53.606 52.037 -0.224 0.000 0.644 386 A CB -0.593 18.213 19.000 -0.324 0.000 0.805 386 A HN 0.431 nan 8.150 nan 0.000 0.449 387 S N -0.922 114.713 115.700 -0.109 0.000 2.607 387 S HA 0.053 4.524 4.470 0.003 0.000 0.224 387 S C 0.613 175.170 174.600 -0.072 0.000 0.969 387 S CA 0.533 58.685 58.200 -0.081 0.000 0.927 387 S CB -0.546 62.610 63.200 -0.073 0.000 0.772 387 S HN 0.484 nan 8.310 nan 0.000 0.533 388 K N 1.568 121.922 120.400 -0.078 0.000 3.730 388 K HA -0.111 4.211 4.320 0.003 0.000 0.276 388 K C -1.959 174.603 176.600 -0.064 0.000 0.904 388 K CA 0.548 56.795 56.287 -0.068 0.000 0.741 388 K CB -1.011 31.454 32.500 -0.057 0.000 1.542 388 K HN 0.427 nan 8.250 nan 0.000 0.446 389 P HA -0.200 nan 4.420 nan 0.000 0.222 389 P C 0.873 178.135 177.300 -0.065 0.000 1.147 389 P CA 1.552 64.611 63.100 -0.068 0.000 0.790 389 P CB 0.232 31.881 31.700 -0.083 0.000 0.780 390 S N -1.501 114.158 115.700 -0.070 0.000 2.548 390 S HA 0.070 4.542 4.470 0.003 0.000 0.215 390 S C 0.784 175.356 174.600 -0.047 0.000 0.976 390 S CA -0.141 58.022 58.200 -0.063 0.000 0.908 390 S CB -0.639 62.516 63.200 -0.074 0.000 0.781 390 S HN 0.134 nan 8.310 nan 0.000 0.519 391 E N 2.153 122.327 120.200 -0.044 0.000 2.069 391 E HA 0.360 4.711 4.350 0.003 0.000 0.254 391 E C -0.245 176.337 176.600 -0.030 0.000 1.088 391 E CA -0.283 56.097 56.400 -0.035 0.000 1.017 391 E CB 0.367 30.046 29.700 -0.035 0.000 1.226 391 E HN 0.281 nan 8.360 nan 0.000 0.458 392 R N 0.141 120.626 120.500 -0.024 0.000 2.799 392 R HA 0.336 4.677 4.340 0.003 0.000 0.270 392 R C 0.856 177.149 176.300 -0.012 0.000 1.010 392 R CA -0.775 55.314 56.100 -0.018 0.000 0.916 392 R CB 1.188 31.479 30.300 -0.016 0.000 1.228 392 R HN 0.426 nan 8.270 nan 0.000 0.469 393 G N 0.412 109.207 108.800 -0.008 0.000 2.408 393 G HA2 -0.016 3.946 3.960 0.003 0.000 0.215 393 G HA3 -0.016 3.946 3.960 0.003 0.000 0.215 393 G C 0.075 174.977 174.900 0.003 0.000 1.156 393 G CA 0.569 45.667 45.100 -0.003 0.000 0.793 393 G HN 0.278 nan 8.290 nan 0.000 0.535 394 L N 1.079 122.307 121.223 0.009 0.000 2.372 394 L HA 0.635 4.977 4.340 0.003 0.000 0.273 394 L C -0.982 175.906 176.870 0.029 0.000 0.989 394 L CA -0.644 54.209 54.840 0.021 0.000 0.841 394 L CB 2.332 44.409 42.059 0.031 0.000 1.225 394 L HN -0.143 nan 8.230 nan 0.000 0.414 395 V N 6.172 126.100 119.914 0.023 0.000 2.350 395 V HA 0.501 4.622 4.120 0.003 0.000 0.276 395 V C 0.270 176.388 176.094 0.040 0.000 1.028 395 V CA -0.395 61.921 62.300 0.027 0.000 0.860 395 V CB 1.285 33.106 31.823 -0.003 0.000 0.990 395 V HN 0.664 nan 8.190 nan 0.000 0.453 396 R N 3.500 124.045 120.500 0.075 0.000 2.868 396 R HA 0.215 4.556 4.340 0.003 0.000 0.289 396 R C 1.154 177.468 176.300 0.023 0.000 1.443 396 R CA -0.232 55.894 56.100 0.043 0.000 1.651 396 R CB 0.754 31.075 30.300 0.035 0.000 1.242 396 R HN 0.795 nan 8.270 nan 0.000 0.621 397 Q N 1.730 121.544 119.800 0.023 0.000 2.133 397 Q HA -0.251 4.091 4.340 0.003 0.000 0.208 397 Q C 1.628 177.708 176.000 0.133 0.000 0.991 397 Q CA 2.207 58.021 55.803 0.019 0.000 0.867 397 Q CB 0.320 29.038 28.738 -0.034 0.000 0.911 397 Q HN 0.455 nan 8.270 nan 0.000 0.417 398 E N -0.006 120.251 120.200 0.095 0.000 2.267 398 E HA -0.219 4.132 4.350 0.003 0.000 0.197 398 E C 1.278 177.862 176.600 -0.027 0.000 0.998 398 E CA 1.036 57.484 56.400 0.081 0.000 0.830 398 E CB -0.220 29.498 29.700 0.031 0.000 0.751 398 E HN 0.444 nan 8.360 nan 0.000 0.491 399 E N 0.829 120.924 120.200 -0.174 0.000 2.274 399 E HA 0.045 4.397 4.350 0.003 0.000 0.194 399 E C 1.709 178.119 176.600 -0.316 0.000 0.996 399 E CA 1.077 57.211 56.400 -0.444 0.000 0.840 399 E CB -0.057 28.985 29.700 -1.097 0.000 0.772 399 E HN 0.443 nan 8.360 nan 0.000 0.491 400 A N 0.826 123.628 122.820 -0.031 0.000 2.218 400 A HA 0.004 4.326 4.320 0.003 0.000 0.209 400 A C 0.795 178.532 177.584 0.255 0.000 1.168 400 A CA -0.080 52.078 52.037 0.201 0.000 0.804 400 A CB -0.057 19.112 19.000 0.281 0.000 0.834 400 A HN 0.040 nan 8.150 nan 0.000 0.482 401 E N 1.012 121.292 120.200 0.133 0.000 2.376 401 E HA 0.196 4.547 4.350 0.003 0.000 0.266 401 E C -1.148 175.409 176.600 -0.072 0.000 1.009 401 E CA 0.025 56.349 56.400 -0.126 0.000 0.902 401 E CB 0.505 30.096 29.700 -0.181 0.000 0.972 401 E HN 0.206 nan 8.360 nan 0.000 0.439 402 D N 4.177 124.522 120.400 -0.091 0.000 2.386 402 D HA 0.177 4.818 4.640 0.003 0.000 0.247 402 D C -2.204 174.073 176.300 -0.039 0.000 1.336 402 D CA -2.121 51.857 54.000 -0.036 0.000 0.976 402 D CB 1.524 42.329 40.800 0.009 0.000 1.257 402 D HN 0.074 nan 8.370 nan 0.000 0.570 403 P HA 0.044 nan 4.420 nan 0.000 0.230 403 P C 0.987 178.289 177.300 0.002 0.000 1.158 403 P CA 0.368 63.457 63.100 -0.017 0.000 0.769 403 P CB 0.277 31.962 31.700 -0.024 0.000 0.807 404 A N -1.192 121.631 122.820 0.005 0.000 2.172 404 A HA -0.110 4.211 4.320 0.003 0.000 0.216 404 A C 1.858 179.458 177.584 0.026 0.000 1.154 404 A CA 1.018 53.064 52.037 0.015 0.000 0.701 404 A CB -1.465 17.544 19.000 0.016 0.000 0.789 404 A HN 0.257 nan 8.150 nan 0.000 0.465 405 C N -0.265 119.052 119.300 0.028 0.000 2.791 405 C HA 0.357 4.819 4.460 0.003 0.000 0.270 405 C C 0.924 175.951 174.990 0.062 0.000 1.257 405 C CA -0.990 58.053 59.018 0.041 0.000 1.699 405 C CB -1.540 26.222 27.740 0.037 0.000 1.904 405 C HN 0.504 nan 8.230 nan 0.000 0.603 406 I N 4.318 124.933 120.570 0.074 0.000 2.826 406 I HA 0.045 4.217 4.170 0.003 0.000 0.295 406 I C -1.710 174.505 176.117 0.164 0.000 1.213 406 I CA -0.648 60.736 61.300 0.139 0.000 1.436 406 I CB 0.178 38.255 38.000 0.128 0.000 1.348 406 I HN 0.021 nan 8.210 nan 0.000 0.570 407 P HA 0.096 nan 4.420 nan 0.000 0.272 407 P C 0.635 178.076 177.300 0.236 0.000 1.230 407 P CA 0.000 63.256 63.100 0.260 0.000 0.788 407 P CB 0.922 32.840 31.700 0.363 0.000 0.949 408 I N -0.627 119.972 120.570 0.048 0.000 2.500 408 I HA -0.018 4.154 4.170 0.003 0.000 0.252 408 I C 0.675 176.397 176.117 -0.658 0.000 1.142 408 I CA 1.323 62.429 61.300 -0.324 0.000 1.451 408 I CB -0.239 37.506 38.000 -0.426 0.000 1.093 408 I HN 0.180 nan 8.210 nan 0.000 0.430 409 F N -0.878 119.142 119.950 0.116 0.000 2.601 409 F HA 0.454 4.980 4.527 -0.001 0.000 0.309 409 F C -0.893 175.029 175.800 0.203 0.000 1.089 409 F CA -0.953 57.033 58.000 -0.024 0.000 0.940 409 F CB 1.833 40.822 39.000 -0.018 0.000 1.273 409 F HN -0.053 nan 8.300 nan 0.000 0.450 410 W N 0.364 121.846 121.300 0.303 0.000 3.025 410 W HA 0.795 5.461 4.660 0.010 0.000 0.343 410 W C -2.406 174.231 176.519 0.196 0.000 1.246 410 W CA -1.429 56.038 57.345 0.203 0.000 1.178 410 W CB 0.270 29.838 29.460 0.180 0.000 1.463 410 W HN 0.273 nan 8.180 nan 0.000 0.578 411 V N 2.519 122.663 119.914 0.384 0.000 2.432 411 V HA 0.136 4.258 4.120 0.003 0.000 0.271 411 V C 0.581 176.916 176.094 0.402 0.000 1.046 411 V CA 0.344 62.821 62.300 0.295 0.000 0.945 411 V CB 0.740 32.691 31.823 0.213 0.000 0.992 411 V HN 0.843 nan 8.190 nan 0.000 0.471 412 S N 3.949 119.823 115.700 0.290 0.000 2.421 412 S HA 0.218 4.690 4.470 0.003 0.000 0.224 412 S C 0.611 175.354 174.600 0.238 0.000 1.035 412 S CA 0.729 59.098 58.200 0.283 0.000 0.953 412 S CB 0.135 63.413 63.200 0.130 0.000 0.810 412 S HN 0.747 nan 8.310 nan 0.000 0.497 413 K N 0.470 120.998 120.400 0.213 0.000 2.527 413 K HA 0.389 4.711 4.320 0.003 0.000 0.260 413 K C -1.552 175.172 176.600 0.207 0.000 0.937 413 K CA -0.808 55.551 56.287 0.120 0.000 0.826 413 K CB 2.087 34.631 32.500 0.073 0.000 1.359 413 K HN 0.331 nan 8.250 nan 0.000 0.434 414 W N -0.177 121.184 121.300 0.102 0.000 3.118 414 W HA 0.665 5.328 4.660 0.005 0.000 0.328 414 W C -1.761 174.789 176.519 0.051 0.000 1.239 414 W CA -0.967 56.407 57.345 0.048 0.000 1.176 414 W CB 0.436 29.874 29.460 -0.036 0.000 1.433 414 W HN 0.174 nan 8.180 nan 0.000 0.562 415 V N 2.293 122.379 119.914 0.286 0.000 2.488 415 V HA 0.080 4.201 4.120 0.003 0.000 0.293 415 V C -0.859 175.405 176.094 0.284 0.000 1.027 415 V CA -0.242 62.185 62.300 0.212 0.000 0.862 415 V CB 1.409 33.386 31.823 0.257 0.000 1.008 415 V HN 0.538 nan 8.190 nan 0.000 0.428 416 D N 3.468 124.066 120.400 0.330 0.000 2.411 416 D HA 0.136 4.778 4.640 0.003 0.000 0.225 416 D C -0.336 176.159 176.300 0.325 0.000 1.156 416 D CA 0.105 54.242 54.000 0.228 0.000 0.874 416 D CB 0.373 41.317 40.800 0.240 0.000 1.034 416 D HN 0.659 nan 8.370 nan 0.000 0.502 417 Y N 2.665 123.121 120.300 0.261 0.000 2.722 417 Y HA 0.057 4.608 4.550 0.002 0.000 0.314 417 Y C 1.318 177.357 175.900 0.233 0.000 1.008 417 Y CA -0.453 57.790 58.100 0.238 0.000 1.294 417 Y CB 0.463 39.123 38.460 0.332 0.000 1.231 417 Y HN 0.421 nan 8.280 nan 0.000 0.558 418 S N -2.414 113.525 115.700 0.397 0.000 2.561 418 S HA -0.130 4.342 4.470 0.003 0.000 0.225 418 S C 1.032 175.735 174.600 0.171 0.000 0.977 418 S CA 0.808 59.199 58.200 0.319 0.000 0.926 418 S CB -0.039 63.428 63.200 0.445 0.000 0.769 418 S HN 0.458 nan 8.310 nan 0.000 0.533 419 D N 1.715 122.202 120.400 0.145 0.000 2.182 419 D HA 0.017 4.659 4.640 0.003 0.000 0.201 419 D C 1.873 178.075 176.300 -0.163 0.000 0.986 419 D CA 1.200 55.215 54.000 0.025 0.000 0.847 419 D CB 0.045 40.889 40.800 0.073 0.000 0.942 419 D HN 0.519 nan 8.370 nan 0.000 0.467 420 K N -2.306 117.847 120.400 -0.412 0.000 2.410 420 K HA 0.103 4.425 4.320 0.003 0.000 0.204 420 K C 0.997 177.224 176.600 -0.621 0.000 1.268 420 K CA 0.076 55.887 56.287 -0.794 0.000 0.896 420 K CB 0.664 32.193 32.500 -1.619 0.000 1.401 420 K HN 0.110 nan 8.250 nan 0.000 0.479 421 Y N -1.170 119.097 120.300 -0.054 0.000 2.723 421 Y HA 0.354 4.905 4.550 0.002 0.000 0.272 421 Y C 0.915 177.007 175.900 0.320 0.000 1.142 421 Y CA -0.171 58.053 58.100 0.207 0.000 1.217 421 Y CB 1.706 40.369 38.460 0.339 0.000 1.391 421 Y HN 0.221 nan 8.280 nan 0.000 0.479 422 G N 0.475 109.545 108.800 0.451 0.000 2.334 422 G HA2 0.179 4.141 3.960 0.003 0.000 0.249 422 G HA3 0.179 4.141 3.960 0.003 0.000 0.249 422 G C -2.368 172.650 174.900 0.196 0.000 1.327 422 G CA -0.904 44.379 45.100 0.306 0.000 0.979 422 G HN 0.041 nan 8.290 nan 0.000 0.471 423 L N 1.429 122.615 121.223 -0.062 0.000 2.319 423 L HA 0.763 5.105 4.340 0.003 0.000 0.281 423 L C 0.694 177.249 176.870 -0.526 0.000 1.005 423 L CA 0.159 54.819 54.840 -0.300 0.000 0.828 423 L CB 1.179 42.836 42.059 -0.671 0.000 1.227 423 L HN 1.131 nan 8.230 nan 0.000 0.415 424 G N 3.450 111.743 108.800 -0.845 0.000 2.425 424 G HA2 0.510 4.472 3.960 0.003 0.000 0.302 424 G HA3 0.510 4.472 3.960 0.003 0.000 0.302 424 G C -1.552 173.233 174.900 -0.191 0.000 1.159 424 G CA -0.254 44.298 45.100 -0.913 0.000 0.865 424 G HN 0.723 nan 8.290 nan 0.000 0.515 425 Y N -1.669 118.494 120.300 -0.228 0.000 2.638 425 Y HA 0.720 5.274 4.550 0.007 0.000 0.335 425 Y C -0.793 175.084 175.900 -0.038 0.000 1.155 425 Y CA -1.446 56.618 58.100 -0.059 0.000 1.046 425 Y CB 1.556 39.984 38.460 -0.054 0.000 1.303 425 Y HN 0.571 nan 8.280 nan 0.000 0.460 426 Q N 2.252 122.097 119.800 0.075 0.000 2.353 426 Q HA 0.613 4.955 4.340 0.003 0.000 0.268 426 Q C -1.821 174.247 176.000 0.114 0.000 1.045 426 Q CA -0.857 54.947 55.803 0.002 0.000 0.811 426 Q CB 2.153 30.905 28.738 0.022 0.000 1.305 426 Q HN 0.913 nan 8.270 nan 0.000 0.447 427 L N 1.865 123.113 121.223 0.042 0.000 2.387 427 L HA 0.287 4.628 4.340 0.003 0.000 0.266 427 L C 1.691 178.510 176.870 -0.085 0.000 1.059 427 L CA -0.847 54.011 54.840 0.030 0.000 0.801 427 L CB 0.989 43.071 42.059 0.038 0.000 1.223 427 L HN 0.980 nan 8.230 nan 0.000 0.456 428 C N -2.092 117.019 119.300 -0.315 0.000 2.422 428 C HA -0.105 4.357 4.460 0.003 0.000 0.286 428 C C 1.716 176.539 174.990 -0.277 0.000 1.412 428 C CA 0.410 59.120 59.018 -0.513 0.000 1.786 428 C CB -1.324 25.500 27.740 -1.527 0.000 1.835 428 C HN 0.940 nan 8.230 nan 0.000 0.533 429 D N 0.221 120.547 120.400 -0.124 0.000 2.349 429 D HA -0.058 4.583 4.640 0.003 0.000 0.224 429 D C 0.645 176.940 176.300 -0.008 0.000 1.029 429 D CA 0.545 54.528 54.000 -0.028 0.000 0.879 429 D CB -0.850 40.024 40.800 0.123 0.000 0.906 429 D HN 0.564 nan 8.370 nan 0.000 0.528 430 N N -0.379 118.305 118.700 -0.027 0.000 2.965 430 N HA -0.170 4.572 4.740 0.003 0.000 0.232 430 N C -0.212 175.281 175.510 -0.028 0.000 0.913 430 N CA 1.046 54.084 53.050 -0.021 0.000 0.981 430 N CB -2.002 36.479 38.487 -0.011 0.000 1.077 430 N HN 0.544 nan 8.380 nan 0.000 0.589 431 S N -0.026 115.652 115.700 -0.037 0.000 2.584 431 S HA 0.544 5.016 4.470 0.003 0.000 0.270 431 S C 0.708 175.214 174.600 -0.157 0.000 1.346 431 S CA -0.002 58.140 58.200 -0.096 0.000 1.018 431 S CB 2.184 65.285 63.200 -0.164 0.000 0.899 431 S HN 0.525 nan 8.310 nan 0.000 0.542 432 V N -1.403 118.382 119.914 -0.215 0.000 3.074 432 V HA 1.038 5.160 4.120 0.003 0.000 0.314 432 V C 0.194 175.983 176.094 -0.509 0.000 1.117 432 V CA -0.248 61.850 62.300 -0.337 0.000 1.014 432 V CB 1.335 33.037 31.823 -0.202 0.000 1.057 432 V HN 1.337 nan 8.190 nan 0.000 0.438 433 G N 0.081 108.321 108.800 -0.934 0.000 2.690 433 G HA2 0.690 4.651 3.960 0.003 0.000 0.291 433 G HA3 0.690 4.651 3.960 0.003 0.000 0.291 433 G C -1.857 172.540 174.900 -0.838 0.000 1.403 433 G CA -0.684 43.896 45.100 -0.867 0.000 0.864 433 G HN 1.216 nan 8.290 nan 0.000 0.480 434 V N 0.583 120.212 119.914 -0.476 0.000 2.686 434 V HA 0.504 4.625 4.120 0.003 0.000 0.306 434 V C -1.049 174.795 176.094 -0.416 0.000 1.065 434 V CA -0.747 61.163 62.300 -0.651 0.000 0.894 434 V CB 1.807 32.914 31.823 -1.193 0.000 1.004 434 V HN 0.749 nan 8.190 nan 0.000 0.424 435 L N 5.570 126.650 121.223 -0.237 0.000 2.272 435 L HA 0.623 4.965 4.340 0.003 0.000 0.284 435 L C -0.655 176.176 176.870 -0.064 0.000 1.045 435 L CA 0.123 54.941 54.840 -0.037 0.000 0.842 435 L CB 0.003 42.143 42.059 0.135 0.000 1.224 435 L HN 0.435 nan 8.230 nan 0.000 0.430 436 F N 3.087 123.119 119.950 0.136 0.000 2.450 436 F HA 0.207 4.737 4.527 0.004 0.000 0.339 436 F C 1.735 177.635 175.800 0.165 0.000 1.146 436 F CA -0.109 57.990 58.000 0.164 0.000 1.267 436 F CB 0.407 39.500 39.000 0.155 0.000 1.178 436 F HN 0.496 nan 8.300 nan 0.000 0.585 437 N N 1.146 120.079 118.700 0.388 0.000 2.430 437 N HA -0.159 4.583 4.740 0.003 0.000 0.186 437 N C 0.917 176.541 175.510 0.190 0.000 1.032 437 N CA 1.054 54.255 53.050 0.252 0.000 0.893 437 N CB -0.552 38.061 38.487 0.210 0.000 0.957 437 N HN 0.561 nan 8.380 nan 0.000 0.442 438 D N -0.676 119.851 120.400 0.212 0.000 2.325 438 D HA 0.051 4.692 4.640 0.003 0.000 0.234 438 D C -0.078 176.294 176.300 0.121 0.000 1.122 438 D CA -0.056 54.027 54.000 0.137 0.000 0.850 438 D CB -0.337 40.526 40.800 0.105 0.000 0.921 438 D HN -0.139 nan 8.370 nan 0.000 0.513 439 S N -1.263 114.524 115.700 0.144 0.000 3.402 439 S HA -0.220 4.251 4.470 0.003 0.000 0.329 439 S C 0.652 175.291 174.600 0.066 0.000 1.194 439 S CA 1.175 59.438 58.200 0.106 0.000 0.951 439 S CB -2.768 60.467 63.200 0.060 0.000 0.975 439 S HN 0.841 nan 8.310 nan 0.000 0.574 440 T N 0.253 114.873 114.554 0.110 0.000 2.918 440 T HA 0.705 5.057 4.350 0.003 0.000 0.283 440 T C -0.165 174.609 174.700 0.122 0.000 1.001 440 T CA -1.046 61.049 62.100 -0.008 0.000 1.041 440 T CB 1.297 70.160 68.868 -0.008 0.000 1.028 440 T HN 0.362 nan 8.240 nan 0.000 0.511 441 R N 1.220 121.671 120.500 -0.081 0.000 2.807 441 R HA 0.768 5.110 4.340 0.003 0.000 0.276 441 R C -1.614 174.749 176.300 0.106 0.000 0.979 441 R CA -1.177 54.946 56.100 0.039 0.000 0.928 441 R CB 1.196 31.465 30.300 -0.052 0.000 1.191 441 R HN 0.631 nan 8.270 nan 0.000 0.471 442 L N 1.970 123.334 121.223 0.234 0.000 2.409 442 L HA 0.571 4.912 4.340 0.003 0.000 0.272 442 L C -1.206 175.702 176.870 0.064 0.000 0.980 442 L CA -0.580 54.425 54.840 0.276 0.000 0.826 442 L CB 1.661 44.010 42.059 0.484 0.000 1.268 442 L HN 0.656 nan 8.230 nan 0.000 0.407 443 I N 5.432 126.007 120.570 0.008 0.000 2.406 443 I HA 0.364 4.536 4.170 0.003 0.000 0.290 443 I C -1.131 174.936 176.117 -0.082 0.000 0.999 443 I CA -0.818 60.410 61.300 -0.122 0.000 1.124 443 I CB 1.971 39.838 38.000 -0.222 0.000 1.289 443 I HN 0.439 nan 8.210 nan 0.000 0.441 444 L N 8.149 129.306 121.223 -0.110 0.000 2.280 444 L HA 0.458 4.800 4.340 0.003 0.000 0.287 444 L C -0.787 176.064 176.870 -0.032 0.000 1.023 444 L CA -0.091 54.749 54.840 -0.000 0.000 0.819 444 L CB 0.359 42.422 42.059 0.006 0.000 1.212 444 L HN 0.270 nan 8.230 nan 0.000 0.420 445 Y N 2.718 123.026 120.300 0.013 0.000 2.385 445 Y HA 0.054 4.607 4.550 0.004 0.000 0.346 445 Y C 1.653 177.560 175.900 0.011 0.000 1.270 445 Y CA 0.337 58.448 58.100 0.019 0.000 1.472 445 Y CB 0.359 38.844 38.460 0.043 0.000 1.354 445 Y HN 0.787 nan 8.280 nan 0.000 0.611 446 N N 0.473 119.278 118.700 0.175 0.000 2.635 446 N HA -0.165 4.577 4.740 0.003 0.000 0.191 446 N C 0.355 175.917 175.510 0.087 0.000 1.155 446 N CA 1.173 54.280 53.050 0.096 0.000 0.927 446 N CB -0.675 37.855 38.487 0.072 0.000 0.976 446 N HN 0.701 nan 8.380 nan 0.000 0.448 447 D N -1.659 118.809 120.400 0.114 0.000 2.349 447 D HA 0.105 4.746 4.640 0.003 0.000 0.224 447 D C 1.320 177.652 176.300 0.053 0.000 1.029 447 D CA 0.494 54.534 54.000 0.067 0.000 0.879 447 D CB -0.695 40.134 40.800 0.048 0.000 0.906 447 D HN 0.279 nan 8.370 nan 0.000 0.528 448 G N 0.345 109.183 108.800 0.064 0.000 2.155 448 G HA2 -0.341 3.621 3.960 0.003 0.000 0.257 448 G HA3 -0.341 3.621 3.960 0.003 0.000 0.257 448 G C 0.602 175.531 174.900 0.048 0.000 0.983 448 G CA 0.698 45.825 45.100 0.045 0.000 0.676 448 G HN 0.537 nan 8.290 nan 0.000 0.528 449 D N -1.204 119.236 120.400 0.066 0.000 2.017 449 D HA 0.149 4.791 4.640 0.003 0.000 0.336 449 D C 1.016 177.361 176.300 0.075 0.000 1.104 449 D CA 0.803 54.834 54.000 0.052 0.000 0.965 449 D CB -0.100 40.712 40.800 0.021 0.000 1.864 449 D HN 0.211 nan 8.370 nan 0.000 0.538 450 S N 0.804 116.561 115.700 0.096 0.000 2.548 450 S HA 0.500 4.971 4.470 0.003 0.000 0.277 450 S C -0.012 174.757 174.600 0.282 0.000 1.315 450 S CA -0.164 58.093 58.200 0.094 0.000 1.050 450 S CB 0.758 63.900 63.200 -0.096 0.000 0.918 450 S HN 0.178 nan 8.310 nan 0.000 0.497 451 L N 2.584 123.951 121.223 0.241 0.000 2.341 451 L HA 0.581 4.922 4.340 0.003 0.000 0.267 451 L C -0.136 176.894 176.870 0.267 0.000 1.009 451 L CA -0.608 54.386 54.840 0.258 0.000 0.819 451 L CB 1.796 43.936 42.059 0.134 0.000 1.323 451 L HN 0.534 nan 8.230 nan 0.000 0.425 452 Q N 1.609 121.524 119.800 0.191 0.000 2.321 452 Q HA 0.360 4.702 4.340 0.003 0.000 0.270 452 Q C -2.026 173.954 176.000 -0.032 0.000 1.032 452 Q CA -0.661 55.102 55.803 -0.066 0.000 0.784 452 Q CB 2.276 30.976 28.738 -0.064 0.000 1.264 452 Q HN 0.533 nan 8.270 nan 0.000 0.448 453 Y N 4.325 124.487 120.300 -0.230 0.000 2.364 453 Y HA 0.566 5.118 4.550 0.004 0.000 0.340 453 Y C -1.576 174.194 175.900 -0.216 0.000 0.975 453 Y CA -0.979 57.029 58.100 -0.154 0.000 1.089 453 Y CB 0.999 39.404 38.460 -0.091 0.000 1.192 453 Y HN 0.596 nan 8.280 nan 0.000 0.454 454 I N 5.834 125.959 120.570 -0.742 0.000 2.418 454 I HA 0.274 4.446 4.170 0.003 0.000 0.287 454 I C -0.261 175.392 176.117 -0.773 0.000 1.008 454 I CA -0.685 60.193 61.300 -0.704 0.000 1.104 454 I CB 1.405 38.876 38.000 -0.881 0.000 1.264 454 I HN 0.520 nan 8.210 nan 0.000 0.438 455 E N 4.548 124.421 120.200 -0.545 0.000 2.410 455 E HA 0.083 4.435 4.350 0.003 0.000 0.255 455 E C 1.131 177.594 176.600 -0.228 0.000 1.194 455 E CA -0.269 55.920 56.400 -0.351 0.000 0.955 455 E CB 0.634 30.234 29.700 -0.168 0.000 0.988 455 E HN 0.480 nan 8.360 nan 0.000 0.461 456 R N 1.048 121.473 120.500 -0.125 0.000 2.133 456 R HA -0.214 4.127 4.340 0.003 0.000 0.247 456 R C 1.061 177.335 176.300 -0.044 0.000 1.151 456 R CA 2.336 58.401 56.100 -0.059 0.000 0.971 456 R CB -0.108 30.181 30.300 -0.019 0.000 0.866 456 R HN 0.501 nan 8.270 nan 0.000 0.447 457 D N -1.999 118.372 120.400 -0.047 0.000 2.349 457 D HA 0.063 4.705 4.640 0.003 0.000 0.224 457 D C 1.112 177.400 176.300 -0.020 0.000 1.029 457 D CA 0.854 54.841 54.000 -0.022 0.000 0.879 457 D CB 0.287 41.079 40.800 -0.013 0.000 0.906 457 D HN 0.432 nan 8.370 nan 0.000 0.528 458 G N -0.590 108.174 108.800 -0.061 0.000 2.194 458 G HA2 -0.262 3.700 3.960 0.003 0.000 0.236 458 G HA3 -0.262 3.700 3.960 0.003 0.000 0.236 458 G C 0.384 175.244 174.900 -0.066 0.000 0.987 458 G CA 0.154 45.228 45.100 -0.043 0.000 0.635 458 G HN 0.422 nan 8.290 nan 0.000 0.520 459 T N 2.276 116.786 114.554 -0.073 0.000 2.793 459 T HA 0.404 4.755 4.350 0.003 0.000 0.289 459 T C 0.274 174.908 174.700 -0.109 0.000 0.956 459 T CA 0.584 62.651 62.100 -0.054 0.000 1.177 459 T CB 0.795 69.643 68.868 -0.034 0.000 0.897 459 T HN 0.496 nan 8.240 nan 0.000 0.533 460 E N 2.225 122.385 120.200 -0.065 0.000 2.216 460 E HA 0.481 4.833 4.350 0.003 0.000 0.279 460 E C -0.389 176.163 176.600 -0.080 0.000 0.997 460 E CA -0.641 55.680 56.400 -0.131 0.000 0.817 460 E CB 1.214 30.872 29.700 -0.070 0.000 1.096 460 E HN 0.413 nan 8.360 nan 0.000 0.393 461 S N 1.452 117.063 115.700 -0.148 0.000 2.607 461 S HA 0.484 4.955 4.470 0.003 0.000 0.303 461 S C -1.234 173.182 174.600 -0.307 0.000 1.086 461 S CA -0.680 57.485 58.200 -0.058 0.000 0.995 461 S CB 0.633 63.872 63.200 0.066 0.000 1.084 461 S HN 0.349 nan 8.310 nan 0.000 0.507 462 Y N 1.769 122.118 120.300 0.082 0.000 2.331 462 Y HA 0.618 5.169 4.550 0.002 0.000 0.334 462 Y C -0.406 175.522 175.900 0.048 0.000 0.960 462 Y CA -0.776 57.367 58.100 0.071 0.000 1.130 462 Y CB 0.901 39.386 38.460 0.042 0.000 1.164 462 Y HN 0.423 nan 8.280 nan 0.000 0.458 463 L N 0.220 121.537 121.223 0.156 0.000 2.441 463 L HA 0.842 5.184 4.340 0.003 0.000 0.240 463 L C -0.240 176.674 176.870 0.073 0.000 1.145 463 L CA -1.202 53.691 54.840 0.089 0.000 1.025 463 L CB 0.864 42.951 42.059 0.047 0.000 1.585 463 L HN 0.432 nan 8.230 nan 0.000 0.410 464 T N -3.615 110.961 114.554 0.036 0.000 2.883 464 T HA 0.599 4.950 4.350 0.003 0.000 0.301 464 T C 0.613 175.321 174.700 0.013 0.000 1.158 464 T CA -0.453 61.662 62.100 0.024 0.000 1.007 464 T CB 1.573 70.436 68.868 -0.008 0.000 1.186 464 T HN 0.273 nan 8.240 nan 0.000 0.499 465 V N 1.752 121.680 119.914 0.024 0.000 2.287 465 V HA -0.193 3.929 4.120 0.003 0.000 0.248 465 V C 3.016 179.106 176.094 -0.007 0.000 1.053 465 V CA 2.663 64.986 62.300 0.038 0.000 1.027 465 V CB -1.194 30.661 31.823 0.053 0.000 0.646 465 V HN 1.092 nan 8.190 nan 0.000 0.447 466 S N 1.003 116.646 115.700 -0.095 0.000 2.442 466 S HA -0.191 4.281 4.470 0.003 0.000 0.236 466 S C 2.010 176.329 174.600 -0.469 0.000 1.007 466 S CA 1.401 59.426 58.200 -0.292 0.000 0.965 466 S CB -0.700 62.399 63.200 -0.169 0.000 0.773 466 S HN 0.763 nan 8.310 nan 0.000 0.504 467 S N 0.605 116.171 115.700 -0.223 0.000 2.474 467 S HA -0.126 4.345 4.470 0.003 0.000 0.235 467 S C 0.272 174.814 174.600 -0.097 0.000 0.997 467 S CA 0.447 58.552 58.200 -0.157 0.000 0.949 467 S CB -0.852 62.315 63.200 -0.056 0.000 0.766 467 S HN 0.586 nan 8.310 nan 0.000 0.517 468 H N 1.503 120.566 119.070 -0.012 0.000 2.794 468 H HA -0.044 4.514 4.556 0.002 0.000 0.334 468 H C -2.689 172.621 175.328 -0.030 0.000 1.154 468 H CA 0.674 56.710 56.048 -0.020 0.000 1.129 468 H CB -2.480 27.273 29.762 -0.016 0.000 1.600 468 H HN 0.499 nan 8.280 nan 0.000 0.410 469 P HA 0.091 nan 4.420 nan 0.000 0.280 469 P C 0.852 178.135 177.300 -0.029 0.000 1.300 469 P CA -0.237 62.861 63.100 -0.003 0.000 0.785 469 P CB 0.690 32.360 31.700 -0.049 0.000 0.874 470 N N 2.164 120.850 118.700 -0.024 0.000 2.094 470 N HA -0.192 4.550 4.740 0.003 0.000 0.191 470 N C 1.723 177.192 175.510 -0.067 0.000 1.023 470 N CA 2.144 55.170 53.050 -0.040 0.000 0.857 470 N CB -0.467 38.002 38.487 -0.031 0.000 1.013 470 N HN 0.448 nan 8.380 nan 0.000 0.426 471 S N -0.552 115.097 115.700 -0.086 0.000 2.453 471 S HA 0.028 4.499 4.470 0.003 0.000 0.231 471 S C 1.594 176.091 174.600 -0.172 0.000 1.005 471 S CA 0.544 58.675 58.200 -0.114 0.000 0.949 471 S CB -0.200 62.935 63.200 -0.110 0.000 0.774 471 S HN 0.255 nan 8.310 nan 0.000 0.510 472 L N 0.090 121.200 121.223 -0.188 0.000 2.607 472 L HA 0.275 4.617 4.340 0.003 0.000 0.228 472 L C 1.940 178.728 176.870 -0.137 0.000 1.123 472 L CA -0.099 54.600 54.840 -0.234 0.000 0.890 472 L CB -0.240 41.643 42.059 -0.293 0.000 1.103 472 L HN 0.245 nan 8.230 nan 0.000 0.468 473 M N 0.051 119.595 119.600 -0.093 0.000 2.132 473 M HA -0.154 4.327 4.480 0.003 0.000 0.263 473 M C 2.088 178.361 176.300 -0.045 0.000 1.065 473 M CA 1.666 56.935 55.300 -0.053 0.000 1.122 473 M CB -0.795 31.772 32.600 -0.054 0.000 1.365 473 M HN 0.125 nan 8.290 nan 0.000 0.411 474 K N 0.046 120.405 120.400 -0.069 0.000 2.057 474 K HA -0.135 4.186 4.320 0.003 0.000 0.207 474 K C 2.080 178.639 176.600 -0.068 0.000 1.049 474 K CA 1.169 57.418 56.287 -0.063 0.000 0.931 474 K CB -0.082 32.371 32.500 -0.078 0.000 0.714 474 K HN 0.294 nan 8.250 nan 0.000 0.440 475 K N 0.659 120.976 120.400 -0.139 0.000 2.148 475 K HA -0.021 4.301 4.320 0.003 0.000 0.204 475 K C 1.999 178.670 176.600 0.118 0.000 1.050 475 K CA 0.841 57.033 56.287 -0.158 0.000 0.942 475 K CB 0.027 32.246 32.500 -0.469 0.000 0.724 475 K HN 0.105 nan 8.250 nan 0.000 0.446 476 I N 0.435 121.037 120.570 0.055 0.000 2.252 476 I HA -0.260 3.912 4.170 0.003 0.000 0.245 476 I C 2.103 178.288 176.117 0.113 0.000 1.102 476 I CA 1.175 62.532 61.300 0.095 0.000 1.385 476 I CB -0.464 37.566 38.000 0.049 0.000 1.064 476 I HN 0.141 nan 8.210 nan 0.000 0.414 477 T N 1.556 116.163 114.554 0.089 0.000 2.684 477 T HA -0.163 4.188 4.350 0.003 0.000 0.267 477 T C 1.967 176.798 174.700 0.219 0.000 1.036 477 T CA 1.409 63.588 62.100 0.132 0.000 1.148 477 T CB -0.317 68.621 68.868 0.116 0.000 0.863 477 T HN 0.227 nan 8.240 nan 0.000 0.436 478 L N 0.391 121.714 121.223 0.167 0.000 2.017 478 L HA -0.038 4.304 4.340 0.003 0.000 0.208 478 L C 2.512 179.601 176.870 0.366 0.000 1.073 478 L CA 1.083 56.018 54.840 0.158 0.000 0.745 478 L CB -0.584 41.556 42.059 0.136 0.000 0.894 478 L HN 0.260 nan 8.230 nan 0.000 0.432 479 L N 0.034 121.495 121.223 0.398 0.000 2.043 479 L HA -0.280 4.061 4.340 0.003 0.000 0.212 479 L C 2.685 179.700 176.870 0.242 0.000 1.075 479 L CA 1.676 56.715 54.840 0.332 0.000 0.752 479 L CB -0.230 41.955 42.059 0.210 0.000 0.891 479 L HN 0.183 nan 8.230 nan 0.000 0.432 480 K N -1.064 119.428 120.400 0.154 0.000 2.103 480 K HA -0.214 4.108 4.320 0.003 0.000 0.207 480 K C 1.959 178.559 176.600 -0.000 0.000 1.048 480 K CA 1.922 58.233 56.287 0.040 0.000 0.930 480 K CB -0.368 32.109 32.500 -0.039 0.000 0.716 480 K HN 0.365 nan 8.250 nan 0.000 0.444 481 Y N -0.202 120.117 120.300 0.031 0.000 2.242 481 Y HA -0.146 4.405 4.550 0.002 0.000 0.291 481 Y C 1.960 177.852 175.900 -0.013 0.000 1.137 481 Y CA 1.128 59.214 58.100 -0.024 0.000 1.181 481 Y CB -0.231 38.161 38.460 -0.114 0.000 0.989 481 Y HN -0.034 nan 8.280 nan 0.000 0.527 482 F N -0.298 119.769 119.950 0.196 0.000 2.102 482 F HA -0.251 4.279 4.527 0.004 0.000 0.298 482 F C 2.665 178.525 175.800 0.100 0.000 1.105 482 F CA 1.713 59.789 58.000 0.126 0.000 1.239 482 F CB -0.436 38.589 39.000 0.042 0.000 0.991 482 F HN -0.129 nan 8.300 nan 0.000 0.474 483 R N 0.890 121.529 120.500 0.230 0.000 2.083 483 R HA -0.231 4.110 4.340 0.003 0.000 0.237 483 R C 2.279 178.620 176.300 0.068 0.000 1.137 483 R CA 1.874 58.035 56.100 0.103 0.000 0.951 483 R CB -0.689 29.635 30.300 0.039 0.000 0.851 483 R HN 0.323 nan 8.270 nan 0.000 0.434 484 N N -0.195 118.531 118.700 0.043 0.000 2.043 484 N HA -0.272 4.470 4.740 0.003 0.000 0.193 484 N C 1.836 177.347 175.510 0.002 0.000 1.037 484 N CA 1.800 54.843 53.050 -0.012 0.000 0.851 484 N CB -0.365 38.084 38.487 -0.063 0.000 1.027 484 N HN 0.346 nan 8.380 nan 0.000 0.422 485 Y N 1.155 121.458 120.300 0.005 0.000 2.151 485 Y HA -0.170 4.381 4.550 0.002 0.000 0.284 485 Y C 2.672 178.580 175.900 0.015 0.000 1.166 485 Y CA 1.978 60.106 58.100 0.047 0.000 1.163 485 Y CB -0.137 38.401 38.460 0.130 0.000 0.974 485 Y HN 0.118 nan 8.280 nan 0.000 0.511 486 M N -1.661 118.064 119.600 0.209 0.000 2.156 486 M HA -0.188 4.294 4.480 0.003 0.000 0.264 486 M C 2.593 178.881 176.300 -0.021 0.000 1.067 486 M CA 1.592 56.967 55.300 0.126 0.000 1.131 486 M CB -0.387 32.296 32.600 0.140 0.000 1.368 486 M HN 0.246 nan 8.290 nan 0.000 0.416 487 S N 0.320 115.990 115.700 -0.050 0.000 2.356 487 S HA -0.157 4.314 4.470 0.003 0.000 0.223 487 S C 1.793 176.286 174.600 -0.178 0.000 1.032 487 S CA 1.302 59.448 58.200 -0.091 0.000 1.005 487 S CB -0.152 63.002 63.200 -0.077 0.000 0.867 487 S HN 0.378 nan 8.310 nan 0.000 0.449 488 E N 0.145 120.146 120.200 -0.331 0.000 2.051 488 E HA -0.112 4.240 4.350 0.003 0.000 0.192 488 E C 1.706 178.005 176.600 -0.500 0.000 0.991 488 E CA 1.248 57.323 56.400 -0.542 0.000 0.799 488 E CB -0.287 28.805 29.700 -1.013 0.000 0.748 488 E HN 0.727 nan 8.360 nan 0.000 0.449 489 H N -1.414 117.512 119.070 -0.240 0.000 3.017 489 H HA 0.299 4.856 4.556 0.002 0.000 0.255 489 H C 0.713 175.946 175.328 -0.158 0.000 0.990 489 H CA 0.030 55.923 56.048 -0.258 0.000 1.205 489 H CB 1.100 30.578 29.762 -0.474 0.000 1.460 489 H HN -0.027 nan 8.280 nan 0.000 0.478 490 L N 1.820 123.036 121.223 -0.013 0.000 2.334 490 L HA 0.365 4.706 4.340 0.003 0.000 0.273 490 L C -0.050 176.813 176.870 -0.012 0.000 1.013 490 L CA -0.746 54.087 54.840 -0.011 0.000 0.816 490 L CB 2.412 44.469 42.059 -0.004 0.000 1.278 490 L HN -0.144 nan 8.230 nan 0.000 0.431 491 L N 1.982 123.199 121.223 -0.010 0.000 2.436 491 L HA 0.260 4.601 4.340 0.003 0.000 0.265 491 L C 0.425 177.320 176.870 0.041 0.000 1.168 491 L CA -0.230 54.615 54.840 0.009 0.000 0.815 491 L CB 0.607 42.669 42.059 0.003 0.000 1.109 491 L HN 0.518 nan 8.230 nan 0.000 0.462 492 K N 2.452 122.889 120.400 0.062 0.000 2.250 492 K HA 0.384 4.705 4.320 0.003 0.000 0.280 492 K C -0.260 176.443 176.600 0.171 0.000 1.098 492 K CA -0.512 55.839 56.287 0.108 0.000 0.916 492 K CB 0.762 33.315 32.500 0.088 0.000 1.209 492 K HN 0.673 nan 8.250 nan 0.000 0.461 493 A N 3.031 125.986 122.820 0.225 0.000 2.567 493 A HA 0.293 4.615 4.320 0.003 0.000 0.240 493 A C 1.176 179.029 177.584 0.448 0.000 1.053 493 A CA 0.830 53.038 52.037 0.285 0.000 0.755 493 A CB -0.399 18.787 19.000 0.310 0.000 0.978 493 A HN 1.107 nan 8.150 nan 0.000 0.507 494 G N 0.879 109.880 108.800 0.335 0.000 2.179 494 G HA2 -0.001 3.961 3.960 0.003 0.000 0.257 494 G HA3 -0.001 3.961 3.960 0.003 0.000 0.257 494 G C 1.096 176.210 174.900 0.357 0.000 1.010 494 G CA 1.111 46.436 45.100 0.376 0.000 0.736 494 G HN 2.073 nan 8.290 nan 0.000 0.513 495 A N 1.105 124.067 122.820 0.236 0.000 1.917 495 A HA -0.203 4.119 4.320 0.003 0.000 0.219 495 A C 2.299 179.935 177.584 0.087 0.000 1.182 495 A CA 2.293 54.421 52.037 0.151 0.000 0.633 495 A CB -0.432 18.625 19.000 0.094 0.000 0.819 495 A HN 1.063 nan 8.150 nan 0.000 0.448 496 N N -0.150 118.576 118.700 0.043 0.000 2.396 496 N HA -0.006 4.735 4.740 0.003 0.000 0.180 496 N C 0.181 175.660 175.510 -0.052 0.000 1.028 496 N CA 0.396 53.441 53.050 -0.009 0.000 0.893 496 N CB -0.534 37.939 38.487 -0.025 0.000 0.967 496 N HN 0.395 nan 8.380 nan 0.000 0.440 497 I N 2.008 122.524 120.570 -0.091 0.000 2.471 497 I HA 0.025 4.196 4.170 0.003 0.000 0.286 497 I C 0.181 176.271 176.117 -0.046 0.000 1.079 497 I CA -0.036 61.113 61.300 -0.251 0.000 1.398 497 I CB 0.783 38.263 38.000 -0.867 0.000 1.403 497 I HN -0.088 nan 8.210 nan 0.000 0.530 498 T N 7.773 122.273 114.554 -0.090 0.000 2.752 498 T HA 0.295 4.647 4.350 0.003 0.000 0.295 498 T C -2.163 172.558 174.700 0.034 0.000 0.923 498 T CA -1.150 60.935 62.100 -0.025 0.000 1.112 498 T CB 0.036 68.876 68.868 -0.046 0.000 0.884 498 T HN 0.343 nan 8.240 nan 0.000 0.525 499 P HA 0.193 nan 4.420 nan 0.000 0.274 499 P C 0.118 177.425 177.300 0.011 0.000 1.237 499 P CA -0.819 62.364 63.100 0.139 0.000 0.793 499 P CB 0.678 32.311 31.700 -0.111 0.000 0.977 500 R N 0.903 121.417 120.500 0.024 0.000 2.641 500 R HA 0.135 4.476 4.340 0.003 0.000 0.269 500 R C -0.136 176.122 176.300 -0.070 0.000 1.074 500 R CA -0.268 55.824 56.100 -0.014 0.000 1.133 500 R CB 0.199 30.506 30.300 0.013 0.000 1.029 500 R HN 0.239 nan 8.270 nan 0.000 0.488 501 E N 1.885 122.054 120.200 -0.051 0.000 2.299 501 E HA 0.187 4.538 4.350 0.003 0.000 0.272 501 E C -0.361 176.212 176.600 -0.046 0.000 1.043 501 E CA 0.244 56.609 56.400 -0.058 0.000 0.895 501 E CB 1.074 30.754 29.700 -0.033 0.000 1.011 501 E HN 0.712 nan 8.360 nan 0.000 0.432 502 G N 3.808 112.572 108.800 -0.060 0.000 2.467 502 G HA2 0.304 4.265 3.960 0.003 0.000 0.257 502 G HA3 0.304 4.265 3.960 0.003 0.000 0.257 502 G C -0.148 174.763 174.900 0.017 0.000 1.227 502 G CA -0.398 44.694 45.100 -0.013 0.000 0.835 502 G HN 0.622 nan 8.290 nan 0.000 0.556 503 D N -0.596 119.823 120.400 0.031 0.000 2.538 503 D HA 0.180 4.822 4.640 0.003 0.000 0.262 503 D C 0.935 177.263 176.300 0.047 0.000 1.186 503 D CA -0.565 53.455 54.000 0.033 0.000 1.090 503 D CB 0.557 41.373 40.800 0.026 0.000 1.187 503 D HN 0.364 nan 8.370 nan 0.000 0.614 504 E N -1.122 119.102 120.200 0.040 0.000 2.481 504 E HA 0.118 4.469 4.350 0.003 0.000 0.195 504 E C 1.570 178.199 176.600 0.050 0.000 1.047 504 E CA 0.098 56.523 56.400 0.041 0.000 0.867 504 E CB -0.050 29.667 29.700 0.029 0.000 0.858 504 E HN 0.323 nan 8.360 nan 0.000 0.513 505 L N 0.143 121.398 121.223 0.054 0.000 2.529 505 L HA 0.187 4.528 4.340 0.003 0.000 0.223 505 L C 0.898 177.815 176.870 0.078 0.000 1.113 505 L CA -0.294 54.582 54.840 0.060 0.000 0.861 505 L CB 0.271 42.362 42.059 0.054 0.000 1.012 505 L HN -0.028 nan 8.230 nan 0.000 0.461 506 A N 1.018 123.894 122.820 0.092 0.000 2.320 506 A HA 0.796 5.117 4.320 0.003 0.000 0.334 506 A C -0.299 177.380 177.584 0.159 0.000 1.147 506 A CA -0.519 51.595 52.037 0.127 0.000 0.820 506 A CB 0.952 20.035 19.000 0.138 0.000 1.218 506 A HN 0.288 nan 8.150 nan 0.000 0.482 507 R N 1.410 122.019 120.500 0.182 0.000 2.799 507 R HA 0.586 4.928 4.340 0.003 0.000 0.270 507 R C -1.098 175.290 176.300 0.147 0.000 1.010 507 R CA -0.946 55.272 56.100 0.197 0.000 0.916 507 R CB 0.762 31.156 30.300 0.157 0.000 1.228 507 R HN 0.551 nan 8.270 nan 0.000 0.469 508 L N 3.402 124.666 121.223 0.068 0.000 2.628 508 L HA 0.191 4.533 4.340 0.003 0.000 0.274 508 L C -2.081 174.595 176.870 -0.323 0.000 1.209 508 L CA -0.559 54.042 54.840 -0.399 0.000 0.930 508 L CB -0.091 41.853 42.059 -0.192 0.000 1.183 508 L HN 0.708 nan 8.230 nan 0.000 0.492 509 P HA 0.324 nan 4.420 nan 0.000 0.283 509 P C -1.472 175.715 177.300 -0.188 0.000 1.271 509 P CA -0.354 62.569 63.100 -0.295 0.000 0.841 509 P CB 1.218 32.736 31.700 -0.303 0.000 1.122 510 Y N -0.701 119.524 120.300 -0.126 0.000 2.568 510 Y HA 0.633 5.187 4.550 0.006 0.000 0.327 510 Y C -0.278 175.535 175.900 -0.145 0.000 1.163 510 Y CA -1.873 56.184 58.100 -0.072 0.000 1.219 510 Y CB 0.152 38.583 38.460 -0.049 0.000 1.308 510 Y HN 0.096 nan 8.280 nan 0.000 0.503 511 L N 3.239 124.450 121.223 -0.021 0.000 2.369 511 L HA 0.346 4.687 4.340 0.003 0.000 0.279 511 L C 1.317 178.202 176.870 0.026 0.000 1.108 511 L CA 0.129 54.832 54.840 -0.227 0.000 0.852 511 L CB 0.504 42.250 42.059 -0.521 0.000 1.169 511 L HN 0.937 nan 8.230 nan 0.000 0.452 512 R N 3.170 123.589 120.500 -0.135 0.000 2.080 512 R HA 0.131 4.472 4.340 0.003 0.000 0.222 512 R C 0.218 176.547 176.300 0.049 0.000 1.107 512 R CA 1.212 57.282 56.100 -0.050 0.000 0.980 512 R CB 0.136 30.213 30.300 -0.371 0.000 0.879 512 R HN 0.653 nan 8.270 nan 0.000 0.439 513 T N -1.051 113.538 114.554 0.059 0.000 2.749 513 T HA 0.476 4.827 4.350 0.003 0.000 0.310 513 T C -2.300 172.518 174.700 0.196 0.000 1.496 513 T CA -0.508 61.671 62.100 0.131 0.000 1.006 513 T CB 0.895 69.821 68.868 0.096 0.000 1.457 513 T HN 0.430 nan 8.240 nan 0.000 0.497 514 W N 2.241 123.532 121.300 -0.015 0.000 3.025 514 W HA 0.751 5.408 4.660 -0.004 0.000 0.343 514 W C -2.528 174.013 176.519 0.036 0.000 1.246 514 W CA -1.681 55.592 57.345 -0.120 0.000 1.178 514 W CB 0.310 29.640 29.460 -0.216 0.000 1.463 514 W HN 0.810 nan 8.180 nan 0.000 0.578 515 F N -0.372 119.527 119.950 -0.084 0.000 2.719 515 F HA 0.764 5.290 4.527 -0.003 0.000 0.309 515 F C -1.232 174.606 175.800 0.064 0.000 1.138 515 F CA -1.787 56.065 58.000 -0.247 0.000 0.943 515 F CB 1.149 39.990 39.000 -0.265 0.000 1.304 515 F HN 0.359 nan 8.300 nan 0.000 0.445 516 R N 1.192 121.889 120.500 0.329 0.000 2.460 516 R HA 0.686 5.028 4.340 0.003 0.000 0.303 516 R C -0.319 176.208 176.300 0.378 0.000 0.968 516 R CA -0.517 55.782 56.100 0.332 0.000 0.889 516 R CB 2.221 32.780 30.300 0.432 0.000 1.123 516 R HN 0.982 nan 8.270 nan 0.000 0.455 517 T N -1.837 112.913 114.554 0.327 0.000 2.876 517 T HA 0.220 4.571 4.350 0.003 0.000 0.277 517 T C 1.174 176.088 174.700 0.357 0.000 0.997 517 T CA -0.921 61.365 62.100 0.311 0.000 0.966 517 T CB 0.994 70.055 68.868 0.322 0.000 1.312 517 T HN 0.722 nan 8.240 nan 0.000 0.598 518 R N 0.035 120.714 120.500 0.298 0.000 2.280 518 R HA 0.140 4.481 4.340 0.003 0.000 0.207 518 R C 1.438 177.966 176.300 0.379 0.000 1.043 518 R CA 0.988 57.273 56.100 0.308 0.000 1.006 518 R CB -0.356 30.068 30.300 0.207 0.000 0.885 518 R HN 0.411 nan 8.270 nan 0.000 0.467 519 S N -0.686 115.167 115.700 0.253 0.000 2.549 519 S HA 0.438 4.909 4.470 0.003 0.000 0.225 519 S C 0.099 174.446 174.600 -0.423 0.000 1.039 519 S CA 0.062 58.310 58.200 0.081 0.000 0.942 519 S CB 1.211 64.404 63.200 -0.013 0.000 0.881 519 S HN 0.548 nan 8.310 nan 0.000 0.503 520 A N 0.686 123.062 122.820 -0.740 0.000 2.601 520 A HA 0.730 5.052 4.320 0.003 0.000 0.291 520 A C -1.758 175.323 177.584 -0.838 0.000 1.075 520 A CA -0.604 50.711 52.037 -1.203 0.000 0.671 520 A CB 0.728 19.206 19.000 -0.871 0.000 1.277 520 A HN 0.259 nan 8.150 nan 0.000 0.417 521 I N 0.808 120.959 120.570 -0.698 0.000 2.392 521 I HA 0.599 4.770 4.170 0.003 0.000 0.295 521 I C -1.474 174.350 176.117 -0.490 0.000 0.985 521 I CA -1.082 59.969 61.300 -0.415 0.000 1.221 521 I CB 1.041 38.722 38.000 -0.531 0.000 1.366 521 I HN 0.476 nan 8.210 nan 0.000 0.467 522 I N 8.089 128.328 120.570 -0.552 0.000 2.355 522 I HA 0.355 4.527 4.170 0.003 0.000 0.288 522 I C -0.781 175.085 176.117 -0.418 0.000 0.999 522 I CA -0.099 60.830 61.300 -0.619 0.000 1.163 522 I CB 1.420 38.743 38.000 -1.128 0.000 1.316 522 I HN 0.344 nan 8.210 nan 0.000 0.454 523 L N 6.185 127.251 121.223 -0.261 0.000 2.319 523 L HA 0.467 4.808 4.340 0.003 0.000 0.281 523 L C -0.349 176.494 176.870 -0.045 0.000 1.005 523 L CA -0.499 54.251 54.840 -0.149 0.000 0.828 523 L CB 1.253 43.194 42.059 -0.197 0.000 1.227 523 L HN 0.589 nan 8.230 nan 0.000 0.415 524 H N 4.948 123.944 119.070 -0.123 0.000 2.595 524 H HA 0.516 5.078 4.556 0.009 0.000 0.313 524 H C -1.065 174.189 175.328 -0.123 0.000 1.023 524 H CA -0.827 55.164 56.048 -0.095 0.000 1.218 524 H CB 1.067 30.800 29.762 -0.050 0.000 1.403 524 H HN 0.497 nan 8.280 nan 0.000 0.477 525 L N 3.158 124.310 121.223 -0.117 0.000 2.399 525 L HA 0.113 4.454 4.340 0.003 0.000 0.265 525 L C 1.692 178.299 176.870 -0.438 0.000 1.089 525 L CA -0.424 54.243 54.840 -0.289 0.000 0.802 525 L CB 1.528 43.485 42.059 -0.169 0.000 1.180 525 L HN 0.683 nan 8.230 nan 0.000 0.454 526 S N -0.689 114.664 115.700 -0.578 0.000 2.603 526 S HA -0.100 4.372 4.470 0.003 0.000 0.229 526 S C 0.968 175.411 174.600 -0.262 0.000 0.972 526 S CA 0.674 58.519 58.200 -0.591 0.000 0.935 526 S CB -0.645 61.880 63.200 -1.124 0.000 0.769 526 S HN 0.831 nan 8.310 nan 0.000 0.536 527 N N 0.748 119.335 118.700 -0.188 0.000 2.270 527 N HA 0.286 5.028 4.740 0.003 0.000 0.198 527 N C 1.164 176.535 175.510 -0.231 0.000 1.117 527 N CA 0.424 53.407 53.050 -0.113 0.000 0.845 527 N CB -0.237 38.229 38.487 -0.035 0.000 0.980 527 N HN 0.498 nan 8.380 nan 0.000 0.486 528 G N -0.998 107.713 108.800 -0.148 0.000 2.195 528 G HA2 -0.273 3.688 3.960 0.003 0.000 0.246 528 G HA3 -0.273 3.688 3.960 0.003 0.000 0.246 528 G C -0.102 174.805 174.900 0.011 0.000 0.984 528 G CA 0.198 45.220 45.100 -0.129 0.000 0.633 528 G HN 0.416 nan 8.290 nan 0.000 0.525 529 S N -0.294 115.414 115.700 0.013 0.000 2.564 529 S HA 0.531 5.003 4.470 0.003 0.000 0.278 529 S C 0.261 174.922 174.600 0.102 0.000 1.333 529 S CA -0.044 58.189 58.200 0.055 0.000 1.048 529 S CB 2.058 65.305 63.200 0.078 0.000 0.900 529 S HN 0.722 nan 8.310 nan 0.000 0.505 530 V N 3.696 123.642 119.914 0.054 0.000 2.444 530 V HA 0.422 4.544 4.120 0.003 0.000 0.294 530 V C -0.097 175.991 176.094 -0.010 0.000 1.022 530 V CA -0.606 61.703 62.300 0.014 0.000 0.850 530 V CB 1.579 33.368 31.823 -0.056 0.000 0.992 530 V HN 0.849 nan 8.190 nan 0.000 0.426 531 Q N 4.484 124.264 119.800 -0.035 0.000 2.309 531 Q HA 0.761 5.102 4.340 0.003 0.000 0.264 531 Q C -1.566 174.350 176.000 -0.141 0.000 1.008 531 Q CA -0.669 55.108 55.803 -0.043 0.000 0.853 531 Q CB 2.135 30.883 28.738 0.017 0.000 1.314 531 Q HN 0.745 nan 8.270 nan 0.000 0.448 532 I N 3.418 123.891 120.570 -0.161 0.000 2.500 532 I HA 0.322 4.493 4.170 0.003 0.000 0.286 532 I C -1.304 174.590 176.117 -0.372 0.000 1.063 532 I CA -0.956 60.141 61.300 -0.338 0.000 1.062 532 I CB 1.924 39.705 38.000 -0.366 0.000 1.223 532 I HN 0.540 nan 8.210 nan 0.000 0.435 533 N N 6.254 124.716 118.700 -0.395 0.000 2.469 533 N HA 0.427 5.168 4.740 0.003 0.000 0.253 533 N C -0.943 174.296 175.510 -0.451 0.000 0.970 533 N CA -0.297 52.621 53.050 -0.221 0.000 0.940 533 N CB 0.843 39.366 38.487 0.061 0.000 1.128 533 N HN 0.291 nan 8.380 nan 0.000 0.503 534 F N 2.130 121.997 119.950 -0.139 0.000 2.467 534 F HA 0.184 4.681 4.527 -0.050 0.000 0.362 534 F C 1.273 176.984 175.800 -0.148 0.000 1.090 534 F CA -0.509 57.342 58.000 -0.249 0.000 1.202 534 F CB 0.379 39.279 39.000 -0.167 0.000 1.113 534 F HN 0.423 nan 8.300 nan 0.000 0.541 535 F N 0.477 120.495 119.950 0.113 0.000 2.075 535 F HA -0.172 4.366 4.527 0.018 0.000 0.297 535 F C 2.245 177.938 175.800 -0.179 0.000 1.113 535 F CA 1.218 59.227 58.000 0.015 0.000 1.218 535 F CB -0.667 38.372 39.000 0.065 0.000 0.984 535 F HN 0.443 nan 8.300 nan 0.000 0.472 536 Q N -0.045 119.803 119.800 0.080 0.000 2.212 536 Q HA -0.084 4.258 4.340 0.003 0.000 0.199 536 Q C 1.415 177.318 176.000 -0.163 0.000 0.950 536 Q CA 1.494 57.275 55.803 -0.036 0.000 0.863 536 Q CB -0.404 28.355 28.738 0.034 0.000 0.944 536 Q HN 0.585 nan 8.270 nan 0.000 0.465 537 D N -2.687 117.639 120.400 -0.124 0.000 2.407 537 D HA -0.048 4.594 4.640 0.003 0.000 0.208 537 D C 0.036 176.370 176.300 0.056 0.000 1.083 537 D CA 0.029 54.008 54.000 -0.035 0.000 0.844 537 D CB 0.001 40.797 40.800 -0.007 0.000 0.967 537 D HN 0.142 nan 8.370 nan 0.000 0.506 538 H N -0.492 118.670 119.070 0.154 0.000 3.237 538 H HA -0.148 4.410 4.556 0.003 0.000 0.231 538 H C -0.063 175.339 175.328 0.123 0.000 1.148 538 H CA 1.117 57.254 56.048 0.148 0.000 1.155 538 H CB -2.743 27.082 29.762 0.105 0.000 1.210 538 H HN 0.495 nan 8.280 nan 0.000 0.317 539 T N -0.285 114.395 114.554 0.210 0.000 2.899 539 T HA 0.595 4.947 4.350 0.003 0.000 0.295 539 T C 0.337 175.224 174.700 0.311 0.000 1.033 539 T CA -0.457 61.744 62.100 0.169 0.000 1.084 539 T CB 2.485 71.445 68.868 0.152 0.000 0.979 539 T HN 0.313 nan 8.240 nan 0.000 0.532 540 K N 1.162 121.681 120.400 0.199 0.000 2.527 540 K HA 0.585 4.906 4.320 0.003 0.000 0.260 540 K C -1.262 175.450 176.600 0.187 0.000 0.937 540 K CA -0.805 55.588 56.287 0.177 0.000 0.826 540 K CB 2.352 34.884 32.500 0.054 0.000 1.359 540 K HN 0.484 nan 8.250 nan 0.000 0.434 541 L N 3.163 124.480 121.223 0.157 0.000 2.362 541 L HA 0.606 4.948 4.340 0.003 0.000 0.271 541 L C -0.789 176.092 176.870 0.017 0.000 1.002 541 L CA -0.965 53.949 54.840 0.124 0.000 0.818 541 L CB 1.628 43.787 42.059 0.167 0.000 1.298 541 L HN 0.488 nan 8.230 nan 0.000 0.420 542 I N 4.201 124.759 120.570 -0.020 0.000 2.420 542 I HA 0.373 4.545 4.170 0.003 0.000 0.282 542 I C -0.808 175.319 176.117 0.017 0.000 1.019 542 I CA -0.293 61.005 61.300 -0.003 0.000 1.130 542 I CB 1.619 39.605 38.000 -0.024 0.000 1.262 542 I HN 0.341 nan 8.210 nan 0.000 0.454 543 L N 6.035 127.276 121.223 0.030 0.000 2.307 543 L HA 0.531 4.872 4.340 0.003 0.000 0.284 543 L C -0.487 176.405 176.870 0.036 0.000 1.023 543 L CA -0.502 54.358 54.840 0.032 0.000 0.810 543 L CB 1.884 43.956 42.059 0.021 0.000 1.231 543 L HN 0.641 nan 8.230 nan 0.000 0.423 544 C N 5.746 125.069 119.300 0.038 0.000 2.369 544 C HA 0.565 5.027 4.460 0.003 0.000 0.322 544 C C -1.411 173.590 174.990 0.018 0.000 1.258 544 C CA -1.535 57.499 59.018 0.027 0.000 1.487 544 C CB 1.479 29.245 27.740 0.042 0.000 2.165 544 C HN 0.672 nan 8.230 nan 0.000 0.483 545 P HA 0.038 nan 4.420 nan 0.000 0.235 545 P C 1.034 178.351 177.300 0.028 0.000 1.177 545 P CA 0.809 63.922 63.100 0.021 0.000 0.785 545 P CB 0.302 32.026 31.700 0.039 0.000 0.885 546 L N -1.274 119.950 121.223 0.002 0.000 2.145 546 L HA 0.118 4.460 4.340 0.003 0.000 0.201 546 L C 2.687 179.577 176.870 0.034 0.000 1.075 546 L CA 1.256 56.110 54.840 0.022 0.000 0.773 546 L CB -1.070 40.989 42.059 0.001 0.000 0.936 546 L HN -0.198 nan 8.230 nan 0.000 0.451 547 M N -0.257 119.363 119.600 0.033 0.000 2.476 547 M HA 0.084 4.566 4.480 0.003 0.000 0.262 547 M C 1.155 177.482 176.300 0.045 0.000 1.079 547 M CA 0.847 56.172 55.300 0.042 0.000 1.104 547 M CB -0.910 31.718 32.600 0.047 0.000 1.409 547 M HN 0.309 nan 8.290 nan 0.000 0.467 548 A N 1.295 124.141 122.820 0.042 0.000 2.560 548 A HA 0.010 4.332 4.320 0.003 0.000 0.299 548 A C 0.397 178.013 177.584 0.054 0.000 1.484 548 A CA 0.763 52.828 52.037 0.045 0.000 0.749 548 A CB -1.970 17.058 19.000 0.045 0.000 1.072 548 A HN 0.678 nan 8.150 nan 0.000 0.426 549 A N -1.111 121.743 122.820 0.056 0.000 2.532 549 A HA 0.954 5.276 4.320 0.003 0.000 0.290 549 A C -0.234 177.391 177.584 0.069 0.000 1.143 549 A CA 0.022 52.102 52.037 0.071 0.000 0.728 549 A CB 1.801 20.840 19.000 0.065 0.000 1.317 549 A HN 1.910 nan 8.150 nan 0.000 0.414 550 V N 0.211 120.183 119.914 0.096 0.000 2.686 550 V HA 0.690 4.812 4.120 0.003 0.000 0.306 550 V C -0.786 175.369 176.094 0.102 0.000 1.065 550 V CA -0.102 62.252 62.300 0.090 0.000 0.894 550 V CB 2.216 34.095 31.823 0.093 0.000 1.004 550 V HN 0.998 nan 8.190 nan 0.000 0.424 551 T N 6.704 121.255 114.554 -0.006 0.000 2.771 551 T HA 0.473 4.824 4.350 0.003 0.000 0.281 551 T C -1.404 173.245 174.700 -0.086 0.000 0.982 551 T CA 0.017 62.016 62.100 -0.169 0.000 0.978 551 T CB 0.822 69.422 68.868 -0.447 0.000 0.930 551 T HN 0.587 nan 8.240 nan 0.000 0.447 552 Y N 4.264 124.458 120.300 -0.177 0.000 2.328 552 Y HA 0.558 5.140 4.550 0.054 0.000 0.337 552 Y C -0.832 174.947 175.900 -0.201 0.000 0.966 552 Y CA -1.977 56.068 58.100 -0.092 0.000 1.136 552 Y CB 0.511 39.023 38.460 0.086 0.000 1.170 552 Y HN 0.550 nan 8.280 nan 0.000 0.470 553 I N 7.209 127.475 120.570 -0.507 0.000 2.291 553 I HA 0.182 4.354 4.170 0.003 0.000 0.290 553 I C -0.183 175.519 176.117 -0.691 0.000 1.050 553 I CA -0.663 60.335 61.300 -0.503 0.000 1.245 553 I CB 0.415 38.238 38.000 -0.294 0.000 1.405 553 I HN 0.609 nan 8.210 nan 0.000 0.478 554 D N 5.993 125.987 120.400 -0.676 0.000 2.478 554 D HA 0.015 4.656 4.640 0.003 0.000 0.274 554 D C 0.984 177.149 176.300 -0.225 0.000 1.234 554 D CA -0.416 53.204 54.000 -0.634 0.000 1.069 554 D CB 0.489 41.036 40.800 -0.421 0.000 1.113 554 D HN 0.521 nan 8.370 nan 0.000 0.571 555 E N -0.486 119.652 120.200 -0.103 0.000 2.482 555 E HA -0.113 4.239 4.350 0.003 0.000 0.196 555 E C 0.745 177.344 176.600 -0.003 0.000 1.047 555 E CA 0.575 56.968 56.400 -0.011 0.000 0.869 555 E CB -0.312 29.403 29.700 0.025 0.000 0.836 555 E HN 0.498 nan 8.360 nan 0.000 0.520 556 K N 0.609 120.994 120.400 -0.025 0.000 2.374 556 K HA 0.214 4.535 4.320 0.003 0.000 0.196 556 K C 0.101 176.690 176.600 -0.018 0.000 1.023 556 K CA -0.179 56.100 56.287 -0.013 0.000 1.103 556 K CB 0.391 32.885 32.500 -0.009 0.000 0.848 556 K HN -0.051 nan 8.250 nan 0.000 0.528 557 R N 1.019 121.498 120.500 -0.035 0.000 3.936 557 R HA -0.114 4.228 4.340 0.003 0.000 0.366 557 R C -1.053 175.241 176.300 -0.011 0.000 1.158 557 R CA 0.627 56.713 56.100 -0.024 0.000 0.969 557 R CB -1.574 28.728 30.300 0.004 0.000 1.504 557 R HN 0.230 nan 8.270 nan 0.000 0.538 558 D N 0.379 120.760 120.400 -0.032 0.000 2.425 558 D HA 0.048 4.690 4.640 0.003 0.000 0.247 558 D C -0.321 175.974 176.300 -0.009 0.000 1.147 558 D CA 0.488 54.486 54.000 -0.002 0.000 0.879 558 D CB 0.345 41.143 40.800 -0.003 0.000 1.179 558 D HN 0.063 nan 8.370 nan 0.000 0.456 559 F N 3.246 123.117 119.950 -0.131 0.000 2.388 559 F HA 0.352 4.892 4.527 0.021 0.000 0.358 559 F C 0.086 175.798 175.800 -0.147 0.000 1.122 559 F CA -0.696 57.205 58.000 -0.166 0.000 1.056 559 F CB 0.544 39.431 39.000 -0.190 0.000 1.155 559 F HN 0.058 nan 8.300 nan 0.000 0.461 560 R N 3.533 123.992 120.500 -0.068 0.000 2.673 560 R HA 0.445 4.787 4.340 0.003 0.000 0.281 560 R C -1.280 174.799 176.300 -0.369 0.000 0.991 560 R CA -1.048 54.958 56.100 -0.157 0.000 0.896 560 R CB 2.373 32.555 30.300 -0.197 0.000 1.201 560 R HN 0.459 nan 8.270 nan 0.000 0.457 561 T N 2.513 116.817 114.554 -0.415 0.000 2.779 561 T HA 0.457 4.808 4.350 0.003 0.000 0.280 561 T C -1.085 173.329 174.700 -0.477 0.000 0.987 561 T CA -0.396 61.517 62.100 -0.312 0.000 0.966 561 T CB 0.446 69.267 68.868 -0.078 0.000 0.933 561 T HN 0.288 nan 8.240 nan 0.000 0.442 562 Y N 1.068 121.380 120.300 0.020 0.000 2.429 562 Y HA 0.515 5.072 4.550 0.012 0.000 0.342 562 Y C 0.739 176.655 175.900 0.027 0.000 1.004 562 Y CA -1.276 56.838 58.100 0.024 0.000 1.075 562 Y CB 1.387 39.858 38.460 0.018 0.000 1.214 562 Y HN 0.381 nan 8.280 nan 0.000 0.455 563 R N 2.598 123.211 120.500 0.188 0.000 2.347 563 R HA 0.208 4.550 4.340 0.003 0.000 0.304 563 R C 0.680 177.059 176.300 0.132 0.000 1.072 563 R CA 0.052 56.230 56.100 0.130 0.000 0.980 563 R CB 0.432 30.797 30.300 0.108 0.000 0.986 563 R HN 0.878 nan 8.270 nan 0.000 0.448 564 L N 2.212 123.491 121.223 0.095 0.000 2.079 564 L HA -0.249 4.092 4.340 0.003 0.000 0.210 564 L C 2.404 179.305 176.870 0.051 0.000 1.081 564 L CA 1.720 56.598 54.840 0.064 0.000 0.752 564 L CB -0.394 41.689 42.059 0.041 0.000 0.896 564 L HN 0.743 nan 8.230 nan 0.000 0.433 565 S N 0.002 115.735 115.700 0.054 0.000 2.399 565 S HA -0.149 4.323 4.470 0.003 0.000 0.231 565 S C 1.899 176.530 174.600 0.052 0.000 1.022 565 S CA 0.962 59.186 58.200 0.039 0.000 0.983 565 S CB -0.671 62.551 63.200 0.037 0.000 0.803 565 S HN 0.406 nan 8.310 nan 0.000 0.480 566 L N 0.416 121.703 121.223 0.107 0.000 2.217 566 L HA 0.105 4.447 4.340 0.003 0.000 0.211 566 L C 2.496 179.487 176.870 0.202 0.000 1.107 566 L CA 0.656 55.613 54.840 0.195 0.000 0.783 566 L CB -0.588 41.640 42.059 0.281 0.000 0.919 566 L HN 0.301 nan 8.230 nan 0.000 0.442 567 L N -0.288 121.004 121.223 0.115 0.000 2.093 567 L HA -0.174 4.168 4.340 0.003 0.000 0.208 567 L C 2.503 179.377 176.870 0.006 0.000 1.085 567 L CA 1.170 56.036 54.840 0.043 0.000 0.755 567 L CB -0.354 41.680 42.059 -0.042 0.000 0.904 567 L HN 0.290 nan 8.230 nan 0.000 0.435 568 E N -0.148 120.045 120.200 -0.011 0.000 2.077 568 E HA -0.247 4.104 4.350 0.003 0.000 0.193 568 E C 2.044 178.597 176.600 -0.078 0.000 0.989 568 E CA 1.135 57.508 56.400 -0.045 0.000 0.800 568 E CB -0.031 29.642 29.700 -0.045 0.000 0.746 568 E HN 0.495 nan 8.360 nan 0.000 0.452 569 E N -0.263 119.868 120.200 -0.114 0.000 2.047 569 E HA -0.140 4.212 4.350 0.003 0.000 0.191 569 E C 1.356 177.717 176.600 -0.399 0.000 0.987 569 E CA 1.026 57.238 56.400 -0.314 0.000 0.799 569 E CB 0.100 29.501 29.700 -0.497 0.000 0.752 569 E HN 0.361 nan 8.360 nan 0.000 0.449 570 Y N -0.765 119.528 120.300 -0.012 0.000 2.444 570 Y HA 0.258 4.806 4.550 -0.004 0.000 0.249 570 Y C 0.895 176.777 175.900 -0.030 0.000 1.134 570 Y CA 0.100 58.193 58.100 -0.012 0.000 1.261 570 Y CB 1.447 39.911 38.460 0.006 0.000 1.143 570 Y HN 0.065 nan 8.280 nan 0.000 0.523 571 G N 0.309 109.152 108.800 0.072 0.000 2.756 571 G HA2 -0.055 3.906 3.960 0.003 0.000 0.678 571 G HA3 -0.055 3.906 3.960 0.003 0.000 0.678 571 G C -0.663 174.214 174.900 -0.038 0.000 1.349 571 G CA -1.062 44.040 45.100 0.002 0.000 0.847 571 G HN 0.751 nan 8.290 nan 0.000 0.548 572 C N -1.575 117.674 119.300 -0.086 0.000 3.332 572 C HA 0.864 5.325 4.460 0.003 0.000 0.329 572 C C 1.330 176.247 174.990 -0.122 0.000 1.434 572 C CA -0.448 58.482 59.018 -0.147 0.000 1.314 572 C CB 0.825 28.409 27.740 -0.261 0.000 1.664 572 C HN 2.438 nan 8.230 nan 0.000 0.457 573 C N 1.057 120.279 119.300 -0.130 0.000 2.745 573 C HA 0.316 4.777 4.460 0.003 0.000 0.387 573 C C 1.885 176.800 174.990 -0.124 0.000 1.312 573 C CA 0.067 59.025 59.018 -0.099 0.000 2.204 573 C CB -0.451 27.249 27.740 -0.067 0.000 2.686 573 C HN 1.190 nan 8.230 nan 0.000 0.705 574 K N 0.331 120.674 120.400 -0.094 0.000 2.147 574 K HA -0.140 4.182 4.320 0.003 0.000 0.205 574 K C 1.960 178.482 176.600 -0.130 0.000 1.049 574 K CA 2.126 58.355 56.287 -0.097 0.000 0.936 574 K CB -0.077 32.382 32.500 -0.069 0.000 0.722 574 K HN 0.786 nan 8.250 nan 0.000 0.446 575 E N 0.849 120.969 120.200 -0.132 0.000 2.017 575 E HA -0.208 4.144 4.350 0.003 0.000 0.193 575 E C 1.762 178.174 176.600 -0.312 0.000 0.997 575 E CA 1.062 57.363 56.400 -0.166 0.000 0.804 575 E CB -0.263 29.399 29.700 -0.062 0.000 0.757 575 E HN 0.151 nan 8.360 nan 0.000 0.448 576 L N 0.319 121.300 121.223 -0.404 0.000 2.056 576 L HA 0.019 4.360 4.340 0.003 0.000 0.207 576 L C 2.020 178.672 176.870 -0.363 0.000 1.078 576 L CA 1.961 56.437 54.840 -0.607 0.000 0.749 576 L CB -0.849 40.814 42.059 -0.660 0.000 0.901 576 L HN 0.118 nan 8.230 nan 0.000 0.433 577 A N -1.387 121.281 122.820 -0.253 0.000 1.908 577 A HA -0.242 4.080 4.320 0.003 0.000 0.218 577 A C 2.539 180.043 177.584 -0.134 0.000 1.181 577 A CA 2.038 53.972 52.037 -0.171 0.000 0.627 577 A CB -1.166 17.754 19.000 -0.133 0.000 0.818 577 A HN 0.555 nan 8.150 nan 0.000 0.445 578 S N -0.679 114.935 115.700 -0.144 0.000 2.355 578 S HA -0.183 4.288 4.470 0.003 0.000 0.222 578 S C 2.226 176.773 174.600 -0.088 0.000 1.031 578 S CA 1.212 59.347 58.200 -0.109 0.000 0.993 578 S CB -0.375 62.744 63.200 -0.135 0.000 0.859 578 S HN 0.536 nan 8.310 nan 0.000 0.453 579 R N 1.187 121.579 120.500 -0.180 0.000 2.103 579 R HA -0.039 4.302 4.340 0.003 0.000 0.242 579 R C 2.302 178.647 176.300 0.075 0.000 1.142 579 R CA 1.289 57.337 56.100 -0.087 0.000 0.960 579 R CB -1.521 28.657 30.300 -0.204 0.000 0.858 579 R HN 0.482 nan 8.270 nan 0.000 0.439 580 L N 0.187 121.390 121.223 -0.033 0.000 2.141 580 L HA -0.080 4.261 4.340 0.003 0.000 0.209 580 L C 2.710 179.596 176.870 0.027 0.000 1.094 580 L CA 1.133 55.970 54.840 -0.006 0.000 0.763 580 L CB -0.327 41.692 42.059 -0.065 0.000 0.908 580 L HN 0.140 nan 8.230 nan 0.000 0.437 581 R N -1.113 119.404 120.500 0.028 0.000 2.075 581 R HA -0.191 4.151 4.340 0.003 0.000 0.232 581 R C 2.307 178.662 176.300 0.093 0.000 1.126 581 R CA 1.521 57.646 56.100 0.041 0.000 0.963 581 R CB -0.506 29.811 30.300 0.029 0.000 0.858 581 R HN 0.213 nan 8.270 nan 0.000 0.435 582 Y N 1.478 121.799 120.300 0.034 0.000 2.081 582 Y HA -0.308 4.216 4.550 -0.043 0.000 0.280 582 Y C 2.351 178.304 175.900 0.089 0.000 1.163 582 Y CA 1.580 59.736 58.100 0.093 0.000 1.135 582 Y CB -0.498 38.077 38.460 0.192 0.000 0.970 582 Y HN 0.087 nan 8.280 nan 0.000 0.498 583 A N 0.709 123.627 122.820 0.163 0.000 1.917 583 A HA -0.276 4.046 4.320 0.003 0.000 0.219 583 A C 2.422 179.985 177.584 -0.036 0.000 1.182 583 A CA 2.006 54.068 52.037 0.041 0.000 0.633 583 A CB -0.867 18.177 19.000 0.074 0.000 0.819 583 A HN 0.474 nan 8.150 nan 0.000 0.448 584 R N -0.443 120.048 120.500 -0.016 0.000 2.083 584 R HA -0.134 4.208 4.340 0.003 0.000 0.237 584 R C 2.108 178.376 176.300 -0.054 0.000 1.137 584 R CA 2.312 58.401 56.100 -0.019 0.000 0.951 584 R CB -1.185 29.120 30.300 0.009 0.000 0.851 584 R HN 0.538 nan 8.270 nan 0.000 0.434 585 T N 1.494 115.991 114.554 -0.096 0.000 2.720 585 T HA -0.145 4.206 4.350 0.003 0.000 0.268 585 T C 1.854 176.464 174.700 -0.151 0.000 1.037 585 T CA 1.574 63.592 62.100 -0.137 0.000 1.144 585 T CB -0.076 68.677 68.868 -0.191 0.000 0.864 585 T HN 0.162 nan 8.240 nan 0.000 0.444 586 M N 0.703 120.188 119.600 -0.192 0.000 2.254 586 M HA 0.047 4.528 4.480 0.003 0.000 0.265 586 M C 2.417 178.722 176.300 0.009 0.000 1.066 586 M CA 0.806 56.071 55.300 -0.058 0.000 1.123 586 M CB -1.245 31.282 32.600 -0.122 0.000 1.388 586 M HN 0.143 nan 8.290 nan 0.000 0.425 587 V N 0.415 120.299 119.914 -0.049 0.000 2.453 587 V HA -0.224 3.898 4.120 0.003 0.000 0.247 587 V C 1.990 178.053 176.094 -0.051 0.000 1.048 587 V CA 1.530 63.796 62.300 -0.057 0.000 1.049 587 V CB -0.647 31.141 31.823 -0.058 0.000 0.672 587 V HN 0.318 nan 8.190 nan 0.000 0.457 588 D N 0.379 120.748 120.400 -0.052 0.000 2.104 588 D HA -0.179 4.462 4.640 0.003 0.000 0.194 588 D C 2.254 178.511 176.300 -0.072 0.000 0.994 588 D CA 1.352 55.317 54.000 -0.058 0.000 0.830 588 D CB -0.154 40.610 40.800 -0.060 0.000 0.959 588 D HN 0.431 nan 8.370 nan 0.000 0.452 589 K N 0.218 120.570 120.400 -0.080 0.000 2.063 589 K HA -0.110 4.211 4.320 0.003 0.000 0.208 589 K C 2.413 178.952 176.600 -0.103 0.000 1.048 589 K CA 0.642 56.842 56.287 -0.144 0.000 0.928 589 K CB -0.241 32.116 32.500 -0.239 0.000 0.713 589 K HN 0.171 nan 8.250 nan 0.000 0.442 590 L N 0.930 122.156 121.223 0.006 0.000 2.012 590 L HA -0.217 4.124 4.340 0.003 0.000 0.210 590 L C 2.448 179.297 176.870 -0.035 0.000 1.073 590 L CA 1.143 55.991 54.840 0.014 0.000 0.748 590 L CB -0.443 41.585 42.059 -0.052 0.000 0.891 590 L HN 0.183 nan 8.230 nan 0.000 0.431 591 L N -0.570 120.622 121.223 -0.052 0.000 2.046 591 L HA -0.230 4.112 4.340 0.003 0.000 0.208 591 L C 2.915 179.759 176.870 -0.044 0.000 1.077 591 L CA 1.520 56.334 54.840 -0.044 0.000 0.747 591 L CB -0.554 41.478 42.059 -0.046 0.000 0.896 591 L HN 0.449 nan 8.230 nan 0.000 0.432 592 S N -0.816 114.848 115.700 -0.060 0.000 2.398 592 S HA -0.171 4.301 4.470 0.003 0.000 0.220 592 S C 1.418 175.981 174.600 -0.062 0.000 1.038 592 S CA 0.965 59.125 58.200 -0.066 0.000 1.080 592 S CB -0.728 62.419 63.200 -0.087 0.000 1.039 592 S HN 0.346 nan 8.310 nan 0.000 0.419 593 S N 0.000 115.653 115.700 -0.079 0.000 2.498 593 S HA 0.000 4.472 4.470 0.003 0.000 0.327 593 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 593 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517