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 1q4o_1_B DATA FIRST_RESID 371 DATA SEQUENCE DCHLSDMLQQ LHSVNASKPS ERGLVRQEEA EDPACIPIFW VSKWVDYSDK DATA SEQUENCE YGLGYQLCDN SVGVLFNDST RLILYNDGDS LQYIERDGTE SYLTVSSHPN DATA SEQUENCE SLMKKITLLK YFRNYMSEHL LKAXXXXXXX XXXXXXXLPY LRTWFRTRSA DATA SEQUENCE IILHLSNGSV QINFFQDHTK LILCPLMAAV TYIDEKRDFR TYRLSLLEEY DATA SEQUENCE GCCKELASRL RYARTMVDKL LS 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 0.000 176.078 176.300 -0.370 0.000 2.045 371 D CA 0.000 53.768 54.000 -0.387 0.000 0.868 371 D CB 0.000 40.364 40.800 -0.728 0.000 0.688 372 C N -0.438 118.691 119.300 -0.286 0.000 5.990 372 C HA -0.135 4.323 4.460 -0.003 0.000 0.207 372 C C 1.821 176.788 174.990 -0.038 0.000 1.145 372 C CA 0.486 59.431 59.018 -0.122 0.000 1.023 372 C CB -2.383 25.323 27.740 -0.058 0.000 2.225 372 C HN 0.621 nan 8.230 nan 0.000 0.669 373 H N 0.318 119.405 119.070 0.029 0.000 2.387 373 H HA -0.099 4.456 4.556 -0.003 0.000 0.299 373 H C 2.079 177.399 175.328 -0.013 0.000 1.099 373 H CA 1.856 57.915 56.048 0.018 0.000 1.315 373 H CB -0.007 29.777 29.762 0.037 0.000 1.380 373 H HN 0.503 nan 8.280 nan 0.000 0.513 374 L N 0.275 121.549 121.223 0.084 0.000 2.093 374 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 374 L C 2.761 179.628 176.870 -0.005 0.000 1.085 374 L CA 1.199 56.031 54.840 -0.013 0.000 0.755 374 L CB -0.299 41.734 42.059 -0.043 0.000 0.904 374 L HN 0.378 nan 8.230 nan 0.000 0.435 375 S N -1.013 114.691 115.700 0.007 0.000 2.383 375 S HA -0.204 4.265 4.470 -0.003 0.000 0.227 375 S C 1.622 176.230 174.600 0.014 0.000 1.026 375 S CA 1.305 59.506 58.200 0.001 0.000 0.981 375 S CB -0.305 62.893 63.200 -0.003 0.000 0.818 375 S HN 0.360 nan 8.310 nan 0.000 0.472 376 D N 0.957 121.378 120.400 0.036 0.000 2.144 376 D HA -0.036 4.603 4.640 -0.003 0.000 0.199 376 D C 1.860 178.181 176.300 0.034 0.000 0.984 376 D CA 1.152 55.179 54.000 0.045 0.000 0.834 376 D CB -0.300 40.546 40.800 0.077 0.000 0.955 376 D HN 0.466 nan 8.370 nan 0.000 0.465 377 M N -0.121 119.494 119.600 0.025 0.000 2.288 377 M HA -0.089 4.390 4.480 -0.003 0.000 0.266 377 M C 1.935 178.240 176.300 0.008 0.000 1.072 377 M CA 0.519 55.825 55.300 0.010 0.000 1.132 377 M CB 0.176 32.768 32.600 -0.014 0.000 1.386 377 M HN -0.024 nan 8.290 nan 0.000 0.432 378 L N 0.573 121.796 121.223 0.001 0.000 2.017 378 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 378 L C 2.312 179.202 176.870 0.033 0.000 1.073 378 L CA 2.007 56.847 54.840 -0.000 0.000 0.745 378 L CB -0.742 41.301 42.059 -0.027 0.000 0.894 378 L HN 0.387 nan 8.230 nan 0.000 0.432 379 Q N -1.038 118.782 119.800 0.033 0.000 2.096 379 Q HA -0.282 4.056 4.340 -0.003 0.000 0.204 379 Q C 2.203 178.246 176.000 0.072 0.000 0.982 379 Q CA 2.211 58.050 55.803 0.060 0.000 0.850 379 Q CB -0.075 28.688 28.738 0.041 0.000 0.901 379 Q HN 0.657 nan 8.270 nan 0.000 0.422 380 Q N -0.426 119.402 119.800 0.047 0.000 2.172 380 Q HA -0.050 4.289 4.340 -0.003 0.000 0.200 380 Q C 2.059 178.080 176.000 0.035 0.000 0.964 380 Q CA 1.019 56.843 55.803 0.035 0.000 0.855 380 Q CB 0.125 28.879 28.738 0.027 0.000 0.918 380 Q HN 0.390 nan 8.270 nan 0.000 0.444 381 L N -0.636 120.614 121.223 0.046 0.000 2.109 381 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 381 L C 2.323 179.238 176.870 0.076 0.000 1.086 381 L CA 0.851 55.718 54.840 0.044 0.000 0.760 381 L CB -0.328 41.755 42.059 0.039 0.000 0.910 381 L HN 0.282 nan 8.230 nan 0.000 0.437 382 H N 0.148 119.209 119.070 -0.015 0.000 2.319 382 H HA -0.156 4.398 4.556 -0.003 0.000 0.299 382 H C 2.413 177.730 175.328 -0.018 0.000 1.092 382 H CA 1.825 57.864 56.048 -0.016 0.000 1.302 382 H CB 0.012 29.765 29.762 -0.015 0.000 1.373 382 H HN 0.177 nan 8.280 nan 0.000 0.497 383 S N -0.784 114.884 115.700 -0.053 0.000 2.355 383 S HA -0.154 4.315 4.470 -0.003 0.000 0.222 383 S C 2.412 176.951 174.600 -0.101 0.000 1.031 383 S CA 1.088 59.226 58.200 -0.105 0.000 0.993 383 S CB -0.803 62.370 63.200 -0.045 0.000 0.859 383 S HN 0.311 nan 8.310 nan 0.000 0.453 384 V N 3.162 123.040 119.914 -0.060 0.000 2.287 384 V HA -0.206 3.912 4.120 -0.003 0.000 0.248 384 V C 1.904 177.952 176.094 -0.076 0.000 1.053 384 V CA 1.918 64.181 62.300 -0.061 0.000 1.027 384 V CB -0.736 31.061 31.823 -0.044 0.000 0.646 384 V HN 0.389 nan 8.190 nan 0.000 0.447 385 N N 0.681 119.339 118.700 -0.070 0.000 2.188 385 N HA -0.041 4.697 4.740 -0.003 0.000 0.184 385 N C 1.792 177.240 175.510 -0.103 0.000 1.018 385 N CA 1.591 54.602 53.050 -0.065 0.000 0.858 385 N CB -0.663 37.813 38.487 -0.017 0.000 0.989 385 N HN 0.558 nan 8.380 nan 0.000 0.426 386 A N 0.600 123.312 122.820 -0.180 0.000 2.070 386 A HA -0.112 4.206 4.320 -0.003 0.000 0.220 386 A C 2.245 179.753 177.584 -0.128 0.000 1.159 386 A CA 1.766 53.683 52.037 -0.199 0.000 0.656 386 A CB -0.590 18.214 19.000 -0.325 0.000 0.800 386 A HN 0.433 nan 8.150 nan 0.000 0.453 387 S N -0.309 115.324 115.700 -0.112 0.000 2.527 387 S HA -0.006 4.462 4.470 -0.003 0.000 0.222 387 S C 0.618 175.172 174.600 -0.077 0.000 0.985 387 S CA 0.487 58.633 58.200 -0.090 0.000 0.921 387 S CB -0.582 62.565 63.200 -0.088 0.000 0.772 387 S HN 0.557 nan 8.310 nan 0.000 0.529 388 K N 1.493 121.847 120.400 -0.075 0.000 4.430 388 K HA -0.109 4.209 4.320 -0.003 0.000 0.283 388 K C -2.142 174.419 176.600 -0.065 0.000 0.845 388 K CA 0.568 56.817 56.287 -0.064 0.000 0.819 388 K CB -1.374 31.094 32.500 -0.054 0.000 1.735 388 K HN 0.425 nan 8.250 nan 0.000 0.429 389 P HA -0.170 nan 4.420 nan 0.000 0.225 389 P C 1.108 178.365 177.300 -0.073 0.000 1.156 389 P CA 1.391 64.445 63.100 -0.077 0.000 0.787 389 P CB 0.210 31.853 31.700 -0.095 0.000 0.802 390 S N -1.124 114.531 115.700 -0.075 0.000 2.527 390 S HA 0.012 4.480 4.470 -0.003 0.000 0.222 390 S C 0.893 175.463 174.600 -0.050 0.000 0.985 390 S CA 0.089 58.248 58.200 -0.068 0.000 0.921 390 S CB -0.773 62.382 63.200 -0.076 0.000 0.772 390 S HN 0.160 nan 8.310 nan 0.000 0.529 391 E N 1.436 121.608 120.200 -0.047 0.000 2.206 391 E HA 0.425 4.774 4.350 -0.003 0.000 0.244 391 E C -0.640 175.940 176.600 -0.034 0.000 1.055 391 E CA -0.181 56.197 56.400 -0.037 0.000 0.970 391 E CB 0.425 30.103 29.700 -0.036 0.000 1.256 391 E HN 0.294 nan 8.360 nan 0.000 0.456 392 R N 0.274 120.757 120.500 -0.028 0.000 2.522 392 R HA 0.167 4.506 4.340 -0.003 0.000 0.273 392 R C 0.895 177.186 176.300 -0.014 0.000 1.133 392 R CA -0.452 55.636 56.100 -0.022 0.000 0.969 392 R CB 1.428 31.716 30.300 -0.021 0.000 1.235 392 R HN 0.530 nan 8.270 nan 0.000 0.433 393 G N 2.729 111.522 108.800 -0.010 0.000 2.553 393 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 393 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 393 G C 0.149 175.047 174.900 -0.002 0.000 1.195 393 G CA 0.886 45.982 45.100 -0.006 0.000 0.779 393 G HN 0.287 nan 8.290 nan 0.000 0.577 394 L N 1.135 122.361 121.223 0.005 0.000 2.318 394 L HA 0.551 4.889 4.340 -0.003 0.000 0.277 394 L C -0.279 176.602 176.870 0.018 0.000 1.008 394 L CA -0.945 53.901 54.840 0.011 0.000 0.846 394 L CB 1.804 43.874 42.059 0.017 0.000 1.220 394 L HN -0.059 nan 8.230 nan 0.000 0.423 395 V N 6.372 126.291 119.914 0.007 0.000 2.508 395 V HA 0.341 4.459 4.120 -0.003 0.000 0.281 395 V C 0.693 176.798 176.094 0.018 0.000 1.041 395 V CA -0.165 62.139 62.300 0.008 0.000 1.016 395 V CB 0.560 32.374 31.823 -0.015 0.000 0.984 395 V HN 0.643 nan 8.190 nan 0.000 0.478 396 R N 3.640 124.166 120.500 0.044 0.000 2.886 396 R HA 0.205 4.543 4.340 -0.003 0.000 0.306 396 R C 0.991 177.294 176.300 0.005 0.000 1.300 396 R CA -0.259 55.852 56.100 0.018 0.000 1.441 396 R CB 0.613 30.924 30.300 0.019 0.000 1.328 396 R HN 0.759 nan 8.270 nan 0.000 0.629 397 Q N 1.415 121.221 119.800 0.011 0.000 2.181 397 Q HA -0.179 4.159 4.340 -0.003 0.000 0.205 397 Q C 0.925 176.996 176.000 0.118 0.000 0.980 397 Q CA 1.595 57.405 55.803 0.012 0.000 0.862 397 Q CB 0.292 29.012 28.738 -0.029 0.000 0.905 397 Q HN 0.473 nan 8.270 nan 0.000 0.429 398 E N -0.037 120.205 120.200 0.071 0.000 2.333 398 E HA -0.186 4.162 4.350 -0.003 0.000 0.198 398 E C 1.159 177.752 176.600 -0.013 0.000 1.007 398 E CA 0.778 57.217 56.400 0.065 0.000 0.845 398 E CB 0.104 29.809 29.700 0.009 0.000 0.766 398 E HN 0.442 nan 8.360 nan 0.000 0.507 399 E N -0.461 119.652 120.200 -0.145 0.000 2.476 399 E HA 0.110 4.459 4.350 -0.003 0.000 0.199 399 E C 1.409 177.887 176.600 -0.205 0.000 1.021 399 E CA -0.001 56.188 56.400 -0.351 0.000 0.907 399 E CB 0.509 29.749 29.700 -0.767 0.000 0.974 399 E HN 0.132 nan 8.360 nan 0.000 0.489 400 A N 1.189 124.073 122.820 0.108 0.000 2.235 400 A HA -0.032 4.286 4.320 -0.003 0.000 0.208 400 A C 0.581 178.368 177.584 0.339 0.000 1.172 400 A CA 0.152 52.383 52.037 0.323 0.000 0.786 400 A CB -0.088 19.096 19.000 0.307 0.000 0.804 400 A HN 0.099 nan 8.150 nan 0.000 0.479 401 E N 1.410 121.738 120.200 0.214 0.000 2.265 401 E HA 0.120 4.468 4.350 -0.003 0.000 0.272 401 E C -1.161 175.440 176.600 0.001 0.000 1.067 401 E CA -0.124 56.279 56.400 0.004 0.000 0.900 401 E CB 0.519 30.165 29.700 -0.090 0.000 1.017 401 E HN 0.178 nan 8.360 nan 0.000 0.431 402 D N 4.523 124.915 120.400 -0.013 0.000 2.453 402 D HA 0.166 4.805 4.640 -0.003 0.000 0.238 402 D C -1.903 174.380 176.300 -0.028 0.000 1.088 402 D CA -2.498 51.503 54.000 0.001 0.000 0.854 402 D CB 1.559 42.381 40.800 0.037 0.000 1.076 402 D HN 0.105 nan 8.370 nan 0.000 0.533 403 P HA 0.013 nan 4.420 nan 0.000 0.226 403 P C 0.916 178.206 177.300 -0.017 0.000 1.153 403 P CA 0.413 63.493 63.100 -0.033 0.000 0.777 403 P CB 0.325 32.006 31.700 -0.031 0.000 0.794 404 A N -0.898 121.918 122.820 -0.006 0.000 2.066 404 A HA -0.098 4.221 4.320 -0.003 0.000 0.218 404 A C 1.922 179.511 177.584 0.008 0.000 1.157 404 A CA 1.082 53.121 52.037 0.003 0.000 0.670 404 A CB -1.435 17.570 19.000 0.009 0.000 0.804 404 A HN 0.260 nan 8.150 nan 0.000 0.453 405 C N -0.146 119.160 119.300 0.009 0.000 2.697 405 C HA 0.371 4.830 4.460 -0.003 0.000 0.267 405 C C 0.935 175.936 174.990 0.018 0.000 1.278 405 C CA -1.029 57.999 59.018 0.018 0.000 1.708 405 C CB -1.915 25.841 27.740 0.026 0.000 1.860 405 C HN 0.494 nan 8.230 nan 0.000 0.589 406 I N 4.371 124.945 120.570 0.006 0.000 2.741 406 I HA 0.053 4.221 4.170 -0.003 0.000 0.288 406 I C -1.570 174.580 176.117 0.054 0.000 1.192 406 I CA -0.573 60.736 61.300 0.015 0.000 1.426 406 I CB 0.517 38.516 38.000 -0.002 0.000 1.367 406 I HN 0.115 nan 8.210 nan 0.000 0.563 407 P HA 0.150 nan 4.420 nan 0.000 0.275 407 P C 0.638 178.066 177.300 0.213 0.000 1.228 407 P CA -0.174 63.026 63.100 0.167 0.000 0.786 407 P CB 1.282 33.129 31.700 0.245 0.000 0.927 408 I N 0.404 120.985 120.570 0.018 0.000 2.480 408 I HA -0.016 4.152 4.170 -0.003 0.000 0.251 408 I C 0.732 176.572 176.117 -0.461 0.000 1.124 408 I CA 1.145 62.257 61.300 -0.313 0.000 1.444 408 I CB -0.239 37.387 38.000 -0.623 0.000 1.098 408 I HN 0.187 nan 8.210 nan 0.000 0.428 409 F N 0.296 120.330 119.950 0.140 0.000 2.482 409 F HA 0.391 4.916 4.527 -0.003 0.000 0.331 409 F C -0.364 175.597 175.800 0.268 0.000 1.115 409 F CA -0.973 57.052 58.000 0.042 0.000 0.955 409 F CB 1.441 40.440 39.000 -0.002 0.000 1.136 409 F HN 0.025 nan 8.300 nan 0.000 0.452 410 W N 1.536 122.989 121.300 0.254 0.000 3.075 410 W HA 0.758 5.417 4.660 -0.002 0.000 0.334 410 W C -2.373 174.239 176.519 0.156 0.000 1.243 410 W CA -1.493 55.956 57.345 0.173 0.000 1.170 410 W CB 0.372 29.942 29.460 0.184 0.000 1.452 410 W HN 0.198 nan 8.180 nan 0.000 0.572 411 V N 3.073 123.175 119.914 0.314 0.000 2.405 411 V HA 0.054 4.172 4.120 -0.003 0.000 0.264 411 V C 0.766 177.071 176.094 0.351 0.000 1.048 411 V CA 0.592 63.024 62.300 0.220 0.000 0.966 411 V CB 0.591 32.486 31.823 0.119 0.000 1.015 411 V HN 0.867 nan 8.190 nan 0.000 0.477 412 S N 4.333 120.175 115.700 0.237 0.000 2.388 412 S HA 0.156 4.625 4.470 -0.003 0.000 0.223 412 S C 0.671 175.402 174.600 0.219 0.000 1.034 412 S CA 0.922 59.278 58.200 0.260 0.000 0.963 412 S CB 0.135 63.400 63.200 0.107 0.000 0.827 412 S HN 0.773 nan 8.310 nan 0.000 0.481 413 K N -0.224 120.286 120.400 0.184 0.000 2.533 413 K HA 0.439 4.757 4.320 -0.003 0.000 0.272 413 K C -1.543 175.183 176.600 0.209 0.000 0.985 413 K CA -0.903 55.451 56.287 0.111 0.000 0.876 413 K CB 1.947 34.437 32.500 -0.016 0.000 1.452 413 K HN 0.347 nan 8.250 nan 0.000 0.439 414 W N -0.383 120.928 121.300 0.018 0.000 3.137 414 W HA 0.625 5.283 4.660 -0.003 0.000 0.324 414 W C -1.640 174.847 176.519 -0.053 0.000 1.253 414 W CA -0.982 56.338 57.345 -0.042 0.000 1.183 414 W CB 0.296 29.709 29.460 -0.079 0.000 1.424 414 W HN 0.379 nan 8.180 nan 0.000 0.566 415 V N -0.110 119.831 119.914 0.044 0.000 2.623 415 V HA 0.371 4.489 4.120 -0.003 0.000 0.304 415 V C -1.175 174.892 176.094 -0.044 0.000 1.054 415 V CA -0.518 61.706 62.300 -0.127 0.000 0.882 415 V CB 1.761 33.394 31.823 -0.316 0.000 1.002 415 V HN 0.576 nan 8.190 nan 0.000 0.424 416 D N 3.555 124.045 120.400 0.150 0.000 2.411 416 D HA 0.315 4.953 4.640 -0.003 0.000 0.225 416 D C -0.548 175.969 176.300 0.361 0.000 1.156 416 D CA -0.045 54.067 54.000 0.188 0.000 0.874 416 D CB 0.314 41.341 40.800 0.378 0.000 1.034 416 D HN 0.728 nan 8.370 nan 0.000 0.502 417 Y N 2.405 122.886 120.300 0.302 0.000 2.631 417 Y HA 0.113 4.661 4.550 -0.003 0.000 0.361 417 Y C 1.730 177.819 175.900 0.316 0.000 0.941 417 Y CA -0.747 57.560 58.100 0.346 0.000 1.327 417 Y CB 0.723 39.501 38.460 0.529 0.000 1.299 417 Y HN 0.284 nan 8.280 nan 0.000 0.578 418 S N 0.023 115.989 115.700 0.442 0.000 2.399 418 S HA -0.174 4.294 4.470 -0.003 0.000 0.231 418 S C 1.422 176.184 174.600 0.271 0.000 1.022 418 S CA 1.203 59.651 58.200 0.413 0.000 0.983 418 S CB -0.049 63.448 63.200 0.495 0.000 0.803 418 S HN 0.609 nan 8.310 nan 0.000 0.480 419 D N 0.404 120.919 120.400 0.192 0.000 2.218 419 D HA -0.016 4.623 4.640 -0.003 0.000 0.204 419 D C 1.938 178.244 176.300 0.010 0.000 0.976 419 D CA 1.014 55.064 54.000 0.084 0.000 0.853 419 D CB 0.156 40.976 40.800 0.033 0.000 0.939 419 D HN 0.213 nan 8.370 nan 0.000 0.481 420 K N -1.475 118.902 120.400 -0.038 0.000 2.665 420 K HA 0.062 4.380 4.320 -0.003 0.000 0.197 420 K C 1.650 178.184 176.600 -0.110 0.000 1.463 420 K CA 0.079 56.214 56.287 -0.254 0.000 1.107 420 K CB 0.552 32.567 32.500 -0.808 0.000 1.584 420 K HN 0.155 nan 8.250 nan 0.000 0.558 421 Y N -0.032 120.439 120.300 0.286 0.000 2.254 421 Y HA 0.272 4.821 4.550 -0.002 0.000 0.274 421 Y C 1.596 177.811 175.900 0.525 0.000 1.093 421 Y CA 0.326 58.684 58.100 0.430 0.000 1.105 421 Y CB 0.186 38.915 38.460 0.448 0.000 1.041 421 Y HN 0.165 nan 8.280 nan 0.000 0.489 422 G N -0.363 108.840 108.800 0.672 0.000 2.455 422 G HA2 0.235 4.194 3.960 -0.003 0.000 0.223 422 G HA3 0.235 4.194 3.960 -0.003 0.000 0.223 422 G C -2.340 172.660 174.900 0.168 0.000 1.226 422 G CA -0.929 44.414 45.100 0.405 0.000 0.948 422 G HN 0.130 nan 8.290 nan 0.000 0.478 423 L N 1.462 122.597 121.223 -0.147 0.000 2.319 423 L HA 0.746 5.084 4.340 -0.003 0.000 0.281 423 L C 0.609 177.111 176.870 -0.613 0.000 1.005 423 L CA -0.153 54.400 54.840 -0.478 0.000 0.828 423 L CB 1.247 42.733 42.059 -0.955 0.000 1.227 423 L HN 0.966 nan 8.230 nan 0.000 0.415 424 G N 3.295 111.522 108.800 -0.955 0.000 2.389 424 G HA2 0.551 4.510 3.960 -0.003 0.000 0.317 424 G HA3 0.551 4.510 3.960 -0.003 0.000 0.317 424 G C -1.677 173.013 174.900 -0.350 0.000 1.137 424 G CA -0.285 44.187 45.100 -1.047 0.000 0.870 424 G HN 0.661 nan 8.290 nan 0.000 0.496 425 Y N -1.577 118.539 120.300 -0.308 0.000 2.609 425 Y HA 0.700 5.249 4.550 -0.001 0.000 0.336 425 Y C -0.814 175.030 175.900 -0.095 0.000 1.129 425 Y CA -1.474 56.550 58.100 -0.128 0.000 1.040 425 Y CB 1.540 39.937 38.460 -0.105 0.000 1.310 425 Y HN 0.555 nan 8.280 nan 0.000 0.460 426 Q N 2.273 122.145 119.800 0.121 0.000 2.333 426 Q HA 0.527 4.865 4.340 -0.003 0.000 0.267 426 Q C -1.709 174.376 176.000 0.142 0.000 1.012 426 Q CA -0.970 54.862 55.803 0.048 0.000 0.824 426 Q CB 1.620 30.357 28.738 -0.002 0.000 1.290 426 Q HN 0.779 nan 8.270 nan 0.000 0.449 427 L N 2.234 123.518 121.223 0.101 0.000 2.475 427 L HA 0.129 4.468 4.340 -0.003 0.000 0.253 427 L C 1.491 178.288 176.870 -0.121 0.000 1.198 427 L CA 0.007 54.862 54.840 0.025 0.000 0.814 427 L CB 0.425 42.508 42.059 0.039 0.000 1.134 427 L HN 1.013 nan 8.230 nan 0.000 0.478 428 C N -1.655 117.420 119.300 -0.375 0.000 2.437 428 C HA -0.023 4.435 4.460 -0.003 0.000 0.283 428 C C 1.636 176.390 174.990 -0.392 0.000 1.424 428 C CA 0.253 58.881 59.018 -0.649 0.000 1.782 428 C CB -1.100 25.490 27.740 -1.917 0.000 1.833 428 C HN 0.853 nan 8.230 nan 0.000 0.532 429 D N 0.353 120.627 120.400 -0.209 0.000 2.349 429 D HA -0.072 4.567 4.640 -0.003 0.000 0.224 429 D C 0.467 176.737 176.300 -0.051 0.000 1.029 429 D CA 0.552 54.496 54.000 -0.093 0.000 0.879 429 D CB -0.800 40.028 40.800 0.047 0.000 0.906 429 D HN 0.542 nan 8.370 nan 0.000 0.528 430 N N -0.371 118.291 118.700 -0.063 0.000 2.979 430 N HA -0.158 4.581 4.740 -0.003 0.000 0.234 430 N C -0.342 175.147 175.510 -0.036 0.000 0.938 430 N CA 0.998 54.022 53.050 -0.044 0.000 0.961 430 N CB -2.033 36.435 38.487 -0.032 0.000 1.089 430 N HN 0.527 nan 8.380 nan 0.000 0.576 431 S N -0.575 115.099 115.700 -0.043 0.000 2.593 431 S HA 0.628 5.096 4.470 -0.003 0.000 0.269 431 S C 0.439 174.967 174.600 -0.119 0.000 1.334 431 S CA -0.392 57.759 58.200 -0.082 0.000 1.015 431 S CB 2.541 65.652 63.200 -0.148 0.000 0.912 431 S HN 0.084 nan 8.310 nan 0.000 0.541 432 V N 0.941 120.749 119.914 -0.176 0.000 2.876 432 V HA 0.877 4.995 4.120 -0.003 0.000 0.312 432 V C 0.472 176.297 176.094 -0.449 0.000 1.085 432 V CA -0.012 62.114 62.300 -0.290 0.000 0.945 432 V CB 2.195 33.913 31.823 -0.174 0.000 1.017 432 V HN 1.311 nan 8.190 nan 0.000 0.428 433 G N 1.199 109.448 108.800 -0.919 0.000 2.692 433 G HA2 0.672 4.631 3.960 -0.003 0.000 0.291 433 G HA3 0.672 4.631 3.960 -0.003 0.000 0.291 433 G C -2.120 172.136 174.900 -1.073 0.000 1.423 433 G CA -0.551 43.968 45.100 -0.969 0.000 0.843 433 G HN 0.876 nan 8.290 nan 0.000 0.486 434 V N 0.720 120.268 119.914 -0.611 0.000 2.808 434 V HA 0.707 4.825 4.120 -0.003 0.000 0.308 434 V C -1.550 174.266 176.094 -0.464 0.000 1.099 434 V CA -0.919 60.983 62.300 -0.663 0.000 0.920 434 V CB 1.848 33.112 31.823 -0.932 0.000 1.014 434 V HN 0.913 nan 8.190 nan 0.000 0.425 435 L N 7.698 128.764 121.223 -0.262 0.000 2.272 435 L HA 0.627 4.965 4.340 -0.003 0.000 0.284 435 L C -0.666 176.163 176.870 -0.068 0.000 1.045 435 L CA 0.067 54.869 54.840 -0.064 0.000 0.842 435 L CB 0.113 42.246 42.059 0.123 0.000 1.224 435 L HN 0.561 nan 8.230 nan 0.000 0.430 436 F N 2.837 122.898 119.950 0.185 0.000 2.440 436 F HA 0.185 4.711 4.527 -0.002 0.000 0.323 436 F C 1.687 177.618 175.800 0.219 0.000 1.192 436 F CA -0.172 57.962 58.000 0.223 0.000 1.252 436 F CB 0.357 39.486 39.000 0.213 0.000 1.214 436 F HN 0.481 nan 8.300 nan 0.000 0.578 437 N N 0.791 119.772 118.700 0.469 0.000 2.443 437 N HA -0.139 4.600 4.740 -0.003 0.000 0.184 437 N C 0.877 176.531 175.510 0.239 0.000 1.037 437 N CA 1.003 54.241 53.050 0.314 0.000 0.896 437 N CB -0.528 38.120 38.487 0.269 0.000 0.959 437 N HN 0.531 nan 8.380 nan 0.000 0.442 438 D N -0.692 119.860 120.400 0.254 0.000 2.352 438 D HA 0.071 4.709 4.640 -0.003 0.000 0.236 438 D C -0.236 176.158 176.300 0.157 0.000 1.148 438 D CA -0.104 53.998 54.000 0.169 0.000 0.844 438 D CB -0.373 40.504 40.800 0.128 0.000 0.933 438 D HN -0.164 nan 8.370 nan 0.000 0.507 439 S N -1.026 114.785 115.700 0.184 0.000 3.402 439 S HA -0.210 4.258 4.470 -0.003 0.000 0.329 439 S C 0.637 175.307 174.600 0.116 0.000 1.194 439 S CA 1.175 59.462 58.200 0.145 0.000 0.951 439 S CB -2.599 60.654 63.200 0.088 0.000 0.975 439 S HN 0.831 nan 8.310 nan 0.000 0.574 440 T N 0.017 114.688 114.554 0.194 0.000 2.927 440 T HA 0.718 5.067 4.350 -0.003 0.000 0.281 440 T C -0.196 174.648 174.700 0.240 0.000 0.998 440 T CA -1.080 61.098 62.100 0.130 0.000 1.019 440 T CB 1.369 70.347 68.868 0.184 0.000 1.061 440 T HN 0.510 nan 8.240 nan 0.000 0.518 441 R N 0.676 121.221 120.500 0.075 0.000 2.673 441 R HA 0.741 5.079 4.340 -0.003 0.000 0.281 441 R C -1.900 174.488 176.300 0.146 0.000 0.991 441 R CA -1.103 55.032 56.100 0.059 0.000 0.896 441 R CB 1.556 31.816 30.300 -0.066 0.000 1.201 441 R HN 0.578 nan 8.270 nan 0.000 0.457 442 L N 2.873 124.195 121.223 0.164 0.000 2.385 442 L HA 0.544 4.883 4.340 -0.003 0.000 0.273 442 L C -1.459 175.417 176.870 0.011 0.000 0.990 442 L CA -0.869 54.104 54.840 0.221 0.000 0.821 442 L CB 1.885 44.181 42.059 0.394 0.000 1.279 442 L HN 0.561 nan 8.230 nan 0.000 0.412 443 I N 5.659 126.232 120.570 0.006 0.000 2.406 443 I HA 0.385 4.553 4.170 -0.003 0.000 0.290 443 I C -0.650 175.472 176.117 0.007 0.000 0.999 443 I CA -0.835 60.422 61.300 -0.072 0.000 1.124 443 I CB 1.472 39.404 38.000 -0.113 0.000 1.289 443 I HN 0.495 nan 8.210 nan 0.000 0.441 444 L N 7.648 128.854 121.223 -0.028 0.000 2.272 444 L HA 0.478 4.816 4.340 -0.003 0.000 0.289 444 L C -0.616 176.292 176.870 0.064 0.000 1.032 444 L CA -0.087 54.792 54.840 0.066 0.000 0.810 444 L CB 0.510 42.585 42.059 0.027 0.000 1.205 444 L HN 0.289 nan 8.230 nan 0.000 0.422 445 Y N 2.822 123.137 120.300 0.026 0.000 2.335 445 Y HA 0.048 4.596 4.550 -0.003 0.000 0.348 445 Y C 1.650 177.561 175.900 0.017 0.000 1.280 445 Y CA 0.407 58.526 58.100 0.032 0.000 1.504 445 Y CB 0.394 38.887 38.460 0.055 0.000 1.366 445 Y HN 0.793 nan 8.280 nan 0.000 0.621 446 N N 0.290 119.094 118.700 0.174 0.000 2.512 446 N HA -0.153 4.586 4.740 -0.003 0.000 0.183 446 N C 0.580 176.142 175.510 0.086 0.000 1.073 446 N CA 1.231 54.334 53.050 0.089 0.000 0.911 446 N CB -0.654 37.868 38.487 0.059 0.000 0.964 446 N HN 0.703 nan 8.380 nan 0.000 0.447 447 D N -0.759 119.714 120.400 0.121 0.000 2.378 447 D HA 0.047 4.685 4.640 -0.003 0.000 0.227 447 D C 1.316 177.651 176.300 0.060 0.000 1.012 447 D CA 0.738 54.782 54.000 0.074 0.000 0.905 447 D CB -0.738 40.096 40.800 0.057 0.000 0.895 447 D HN 0.369 nan 8.370 nan 0.000 0.532 448 G N 0.369 109.212 108.800 0.073 0.000 2.162 448 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.260 448 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.260 448 G C 0.613 175.545 174.900 0.054 0.000 0.976 448 G CA 0.598 45.728 45.100 0.051 0.000 0.655 448 G HN 0.535 nan 8.290 nan 0.000 0.533 449 D N -0.996 119.445 120.400 0.068 0.000 2.218 449 D HA 0.223 4.861 4.640 -0.003 0.000 0.307 449 D C 1.043 177.387 176.300 0.074 0.000 1.086 449 D CA 0.726 54.763 54.000 0.061 0.000 0.886 449 D CB 0.391 41.216 40.800 0.043 0.000 1.645 449 D HN 0.237 nan 8.370 nan 0.000 0.523 450 S N 0.641 116.389 115.700 0.080 0.000 2.548 450 S HA 0.468 4.937 4.470 -0.003 0.000 0.277 450 S C -0.197 174.536 174.600 0.221 0.000 1.315 450 S CA -0.236 58.003 58.200 0.064 0.000 1.050 450 S CB 0.911 64.014 63.200 -0.162 0.000 0.918 450 S HN 0.175 nan 8.310 nan 0.000 0.497 451 L N 2.657 124.001 121.223 0.201 0.000 2.346 451 L HA 0.542 4.880 4.340 -0.003 0.000 0.274 451 L C -0.098 176.905 176.870 0.222 0.000 1.007 451 L CA -0.486 54.480 54.840 0.210 0.000 0.818 451 L CB 1.797 43.922 42.059 0.109 0.000 1.284 451 L HN 0.561 nan 8.230 nan 0.000 0.424 452 Q N 2.186 122.088 119.800 0.170 0.000 2.325 452 Q HA 0.319 4.657 4.340 -0.003 0.000 0.270 452 Q C -1.965 174.012 176.000 -0.037 0.000 1.020 452 Q CA -0.680 55.049 55.803 -0.123 0.000 0.785 452 Q CB 2.082 30.741 28.738 -0.132 0.000 1.259 452 Q HN 0.520 nan 8.270 nan 0.000 0.452 453 Y N 4.978 125.141 120.300 -0.228 0.000 2.331 453 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 453 Y C -1.282 174.513 175.900 -0.175 0.000 0.992 453 Y CA -1.135 56.885 58.100 -0.133 0.000 1.121 453 Y CB 0.839 39.257 38.460 -0.071 0.000 1.184 453 Y HN 0.577 nan 8.280 nan 0.000 0.469 454 I N 6.440 126.673 120.570 -0.561 0.000 2.362 454 I HA 0.297 4.466 4.170 -0.003 0.000 0.289 454 I C -0.316 175.388 176.117 -0.688 0.000 0.994 454 I CA -0.674 60.288 61.300 -0.565 0.000 1.158 454 I CB 1.339 39.004 38.000 -0.558 0.000 1.315 454 I HN 0.521 nan 8.210 nan 0.000 0.451 455 E N 5.186 125.060 120.200 -0.544 0.000 2.318 455 E HA 0.297 4.645 4.350 -0.003 0.000 0.265 455 E C 0.572 177.047 176.600 -0.208 0.000 1.069 455 E CA -0.664 55.502 56.400 -0.390 0.000 0.893 455 E CB 1.310 30.859 29.700 -0.252 0.000 1.076 455 E HN 0.469 nan 8.360 nan 0.000 0.414 456 R N 1.061 121.490 120.500 -0.119 0.000 2.165 456 R HA -0.213 4.125 4.340 -0.003 0.000 0.254 456 R C 1.295 177.566 176.300 -0.049 0.000 1.153 456 R CA 2.257 58.324 56.100 -0.055 0.000 0.971 456 R CB -0.130 30.159 30.300 -0.017 0.000 0.878 456 R HN 0.571 nan 8.270 nan 0.000 0.449 457 D N -1.351 119.016 120.400 -0.054 0.000 2.323 457 D HA 0.044 4.682 4.640 -0.003 0.000 0.239 457 D C 0.946 177.221 176.300 -0.042 0.000 1.129 457 D CA 0.766 54.744 54.000 -0.036 0.000 0.865 457 D CB 0.023 40.808 40.800 -0.025 0.000 0.913 457 D HN 0.364 nan 8.370 nan 0.000 0.517 458 G N -0.189 108.570 108.800 -0.068 0.000 2.184 458 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.264 458 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.264 458 G C 0.435 175.283 174.900 -0.087 0.000 0.975 458 G CA 0.498 45.556 45.100 -0.071 0.000 0.642 458 G HN 0.472 nan 8.290 nan 0.000 0.536 459 T N 1.643 116.138 114.554 -0.097 0.000 2.853 459 T HA 0.450 4.799 4.350 -0.003 0.000 0.298 459 T C 0.259 174.877 174.700 -0.136 0.000 0.978 459 T CA 0.479 62.529 62.100 -0.083 0.000 1.152 459 T CB 1.095 69.925 68.868 -0.063 0.000 0.914 459 T HN 0.476 nan 8.240 nan 0.000 0.539 460 E N 1.611 121.756 120.200 -0.092 0.000 2.227 460 E HA 0.625 4.974 4.350 -0.003 0.000 0.268 460 E C -0.610 175.936 176.600 -0.089 0.000 0.907 460 E CA -0.913 55.400 56.400 -0.146 0.000 0.786 460 E CB 1.766 31.393 29.700 -0.122 0.000 1.191 460 E HN 0.675 nan 8.360 nan 0.000 0.411 461 S N 0.902 116.493 115.700 -0.181 0.000 2.556 461 S HA 0.545 5.014 4.470 -0.003 0.000 0.271 461 S C -1.455 172.981 174.600 -0.273 0.000 1.135 461 S CA -0.886 57.275 58.200 -0.066 0.000 0.858 461 S CB 0.681 63.914 63.200 0.055 0.000 1.114 461 S HN 0.423 nan 8.310 nan 0.000 0.468 462 Y N 0.602 120.950 120.300 0.079 0.000 2.393 462 Y HA 0.817 5.365 4.550 -0.003 0.000 0.341 462 Y C -0.314 175.616 175.900 0.051 0.000 0.988 462 Y CA -0.749 57.391 58.100 0.068 0.000 1.078 462 Y CB 1.624 40.101 38.460 0.030 0.000 1.203 462 Y HN 0.690 nan 8.280 nan 0.000 0.453 463 L N 1.004 122.328 121.223 0.168 0.000 2.502 463 L HA 0.779 5.117 4.340 -0.003 0.000 0.253 463 L C -0.503 176.422 176.870 0.092 0.000 1.070 463 L CA -0.884 54.017 54.840 0.102 0.000 0.871 463 L CB 2.560 44.655 42.059 0.060 0.000 1.487 463 L HN 0.630 nan 8.230 nan 0.000 0.408 464 T N -3.076 111.519 114.554 0.069 0.000 2.893 464 T HA 0.494 4.843 4.350 -0.003 0.000 0.291 464 T C 0.704 175.447 174.700 0.072 0.000 1.028 464 T CA -0.708 61.432 62.100 0.066 0.000 0.995 464 T CB 1.633 70.532 68.868 0.053 0.000 1.051 464 T HN 0.194 nan 8.240 nan 0.000 0.470 465 V N 2.035 121.990 119.914 0.069 0.000 2.392 465 V HA -0.205 3.913 4.120 -0.003 0.000 0.249 465 V C 3.023 179.224 176.094 0.179 0.000 1.059 465 V CA 2.570 64.908 62.300 0.063 0.000 1.051 465 V CB -1.154 30.691 31.823 0.037 0.000 0.658 465 V HN 1.096 nan 8.190 nan 0.000 0.455 466 S N 0.989 116.791 115.700 0.171 0.000 2.402 466 S HA -0.175 4.293 4.470 -0.003 0.000 0.229 466 S C 2.056 176.742 174.600 0.145 0.000 1.021 466 S CA 1.409 59.720 58.200 0.185 0.000 0.974 466 S CB -0.661 62.582 63.200 0.071 0.000 0.800 466 S HN 0.741 nan 8.310 nan 0.000 0.484 467 S N 0.915 116.688 115.700 0.122 0.000 2.507 467 S HA -0.078 4.390 4.470 -0.003 0.000 0.235 467 S C 0.425 175.104 174.600 0.131 0.000 0.988 467 S CA 0.278 58.518 58.200 0.066 0.000 0.944 467 S CB -1.322 61.909 63.200 0.052 0.000 0.762 467 S HN 0.741 nan 8.310 nan 0.000 0.526 468 H N 1.756 120.820 119.070 -0.009 0.000 2.514 468 H HA -0.070 4.483 4.556 -0.005 0.000 0.318 468 H C -2.433 172.880 175.328 -0.023 0.000 0.994 468 H CA -0.214 55.824 56.048 -0.017 0.000 1.056 468 H CB -1.631 28.121 29.762 -0.016 0.000 1.621 468 H HN 0.470 nan 8.280 nan 0.000 0.360 469 P HA -0.051 nan 4.420 nan 0.000 0.265 469 P C 0.736 178.030 177.300 -0.010 0.000 1.193 469 P CA 0.031 63.137 63.100 0.011 0.000 0.765 469 P CB 0.662 32.345 31.700 -0.028 0.000 0.823 470 N N 0.611 119.307 118.700 -0.008 0.000 2.354 470 N HA -0.090 4.648 4.740 -0.003 0.000 0.179 470 N C 1.434 176.919 175.510 -0.041 0.000 1.021 470 N CA 1.119 54.160 53.050 -0.015 0.000 0.887 470 N CB -0.323 38.162 38.487 -0.004 0.000 0.974 470 N HN 0.421 nan 8.380 nan 0.000 0.437 471 S N -0.283 115.383 115.700 -0.055 0.000 2.436 471 S HA 0.104 4.573 4.470 -0.003 0.000 0.228 471 S C 1.497 176.015 174.600 -0.137 0.000 1.014 471 S CA 0.393 58.546 58.200 -0.078 0.000 0.950 471 S CB -0.078 63.085 63.200 -0.063 0.000 0.784 471 S HN 0.180 nan 8.310 nan 0.000 0.504 472 L N 0.577 121.701 121.223 -0.164 0.000 2.910 472 L HA 0.410 4.748 4.340 -0.003 0.000 0.252 472 L C 1.930 178.695 176.870 -0.174 0.000 1.195 472 L CA -0.078 54.620 54.840 -0.237 0.000 1.003 472 L CB -0.077 41.794 42.059 -0.315 0.000 1.328 472 L HN 0.304 nan 8.230 nan 0.000 0.540 473 M N 0.719 120.240 119.600 -0.131 0.000 2.080 473 M HA -0.266 4.212 4.480 -0.003 0.000 0.260 473 M C 2.304 178.528 176.300 -0.127 0.000 1.068 473 M CA 2.022 57.249 55.300 -0.121 0.000 1.109 473 M CB 0.034 32.577 32.600 -0.094 0.000 1.342 473 M HN 0.269 nan 8.290 nan 0.000 0.405 474 K N 0.180 120.501 120.400 -0.133 0.000 2.026 474 K HA -0.197 4.122 4.320 -0.003 0.000 0.208 474 K C 1.865 178.367 176.600 -0.163 0.000 1.048 474 K CA 1.681 57.883 56.287 -0.142 0.000 0.929 474 K CB -0.090 32.330 32.500 -0.134 0.000 0.713 474 K HN 0.271 nan 8.250 nan 0.000 0.439 475 K N 0.378 120.650 120.400 -0.213 0.000 2.097 475 K HA -0.060 4.258 4.320 -0.003 0.000 0.206 475 K C 2.083 178.700 176.600 0.027 0.000 1.049 475 K CA 1.575 57.728 56.287 -0.225 0.000 0.933 475 K CB -0.106 32.139 32.500 -0.425 0.000 0.717 475 K HN 0.201 nan 8.250 nan 0.000 0.442 476 I N 0.695 121.241 120.570 -0.041 0.000 2.286 476 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 476 I C 2.015 178.128 176.117 -0.006 0.000 1.115 476 I CA 1.224 62.519 61.300 -0.008 0.000 1.392 476 I CB -0.369 37.590 38.000 -0.069 0.000 1.065 476 I HN 0.183 nan 8.210 nan 0.000 0.418 477 T N 1.198 115.720 114.554 -0.053 0.000 2.746 477 T HA -0.125 4.224 4.350 -0.003 0.000 0.267 477 T C 1.959 176.633 174.700 -0.044 0.000 1.039 477 T CA 1.181 63.243 62.100 -0.063 0.000 1.142 477 T CB -0.285 68.521 68.868 -0.103 0.000 0.866 477 T HN 0.244 nan 8.240 nan 0.000 0.444 478 L N 0.068 121.256 121.223 -0.058 0.000 2.017 478 L HA -0.052 4.287 4.340 -0.003 0.000 0.208 478 L C 2.460 179.386 176.870 0.093 0.000 1.073 478 L CA 0.803 55.582 54.840 -0.101 0.000 0.745 478 L CB -0.487 41.555 42.059 -0.028 0.000 0.894 478 L HN 0.212 nan 8.230 nan 0.000 0.432 479 L N 0.081 121.462 121.223 0.264 0.000 1.994 479 L HA -0.227 4.112 4.340 -0.003 0.000 0.208 479 L C 2.529 179.502 176.870 0.170 0.000 1.071 479 L CA 1.826 56.843 54.840 0.295 0.000 0.745 479 L CB -0.568 41.599 42.059 0.180 0.000 0.892 479 L HN 0.092 nan 8.230 nan 0.000 0.431 480 K N -1.713 118.741 120.400 0.091 0.000 2.074 480 K HA -0.287 4.031 4.320 -0.003 0.000 0.209 480 K C 2.172 178.800 176.600 0.047 0.000 1.048 480 K CA 2.172 58.487 56.287 0.046 0.000 0.926 480 K CB -0.586 31.925 32.500 0.019 0.000 0.713 480 K HN 0.355 nan 8.250 nan 0.000 0.444 481 Y N 0.640 120.897 120.300 -0.071 0.000 2.145 481 Y HA -0.227 4.321 4.550 -0.004 0.000 0.286 481 Y C 1.904 177.784 175.900 -0.034 0.000 1.145 481 Y CA 1.507 59.540 58.100 -0.111 0.000 1.148 481 Y CB -0.507 37.794 38.460 -0.264 0.000 0.981 481 Y HN -0.040 nan 8.280 nan 0.000 0.507 482 F N -0.017 119.964 119.950 0.052 0.000 2.095 482 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 482 F C 2.831 178.568 175.800 -0.105 0.000 1.104 482 F CA 1.653 59.628 58.000 -0.042 0.000 1.232 482 F CB -0.379 38.599 39.000 -0.036 0.000 0.987 482 F HN -0.046 nan 8.300 nan 0.000 0.475 483 R N 0.808 121.367 120.500 0.098 0.000 2.075 483 R HA -0.154 4.184 4.340 -0.003 0.000 0.232 483 R C 1.788 178.047 176.300 -0.069 0.000 1.126 483 R CA 1.678 57.777 56.100 -0.001 0.000 0.963 483 R CB -0.464 29.830 30.300 -0.010 0.000 0.858 483 R HN 0.247 nan 8.270 nan 0.000 0.435 484 N N 0.228 118.856 118.700 -0.120 0.000 2.084 484 N HA -0.203 4.536 4.740 -0.003 0.000 0.190 484 N C 1.502 176.857 175.510 -0.258 0.000 1.030 484 N CA 1.366 54.306 53.050 -0.183 0.000 0.849 484 N CB -0.804 37.563 38.487 -0.201 0.000 1.012 484 N HN 0.291 nan 8.380 nan 0.000 0.423 485 Y N 1.069 121.099 120.300 -0.450 0.000 2.165 485 Y HA -0.103 4.445 4.550 -0.003 0.000 0.286 485 Y C 2.263 178.010 175.900 -0.256 0.000 1.155 485 Y CA 1.536 59.379 58.100 -0.427 0.000 1.164 485 Y CB -0.196 38.007 38.460 -0.428 0.000 0.978 485 Y HN 0.003 nan 8.280 nan 0.000 0.513 486 M N -0.935 118.586 119.600 -0.130 0.000 2.086 486 M HA -0.243 4.236 4.480 -0.003 0.000 0.261 486 M C 2.293 178.470 176.300 -0.204 0.000 1.067 486 M CA 1.953 57.161 55.300 -0.153 0.000 1.116 486 M CB -0.324 32.249 32.600 -0.044 0.000 1.348 486 M HN 0.196 nan 8.290 nan 0.000 0.407 487 S N 0.247 115.839 115.700 -0.180 0.000 2.368 487 S HA -0.142 4.327 4.470 -0.003 0.000 0.225 487 S C 1.685 176.169 174.600 -0.194 0.000 1.030 487 S CA 1.269 59.376 58.200 -0.155 0.000 0.999 487 S CB -0.375 62.750 63.200 -0.126 0.000 0.844 487 S HN 0.499 nan 8.310 nan 0.000 0.459 488 E N 0.044 120.061 120.200 -0.305 0.000 2.112 488 E HA -0.041 4.307 4.350 -0.003 0.000 0.190 488 E C 1.000 177.465 176.600 -0.225 0.000 0.979 488 E CA 0.890 57.084 56.400 -0.344 0.000 0.814 488 E CB -0.055 29.271 29.700 -0.623 0.000 0.762 488 E HN 0.688 nan 8.360 nan 0.000 0.460 489 H N -1.175 117.629 119.070 -0.443 0.000 3.233 489 H HA 0.321 4.876 4.556 -0.002 0.000 0.263 489 H C -0.094 174.979 175.328 -0.425 0.000 1.168 489 H CA -0.361 55.383 56.048 -0.505 0.000 1.159 489 H CB 1.127 30.375 29.762 -0.858 0.000 1.593 489 H HN -0.108 nan 8.280 nan 0.000 0.580 490 L N 1.641 122.721 121.223 -0.239 0.000 2.388 490 L HA 0.440 4.778 4.340 -0.003 0.000 0.264 490 L C -1.008 175.783 176.870 -0.132 0.000 0.998 490 L CA -0.944 53.779 54.840 -0.194 0.000 0.817 490 L CB 3.098 45.024 42.059 -0.222 0.000 1.338 490 L HN 0.021 nan 8.230 nan 0.000 0.414 491 L N 2.132 123.287 121.223 -0.112 0.000 2.322 491 L HA 0.416 4.754 4.340 -0.003 0.000 0.279 491 L C 0.223 177.074 176.870 -0.032 0.000 1.036 491 L CA -0.884 53.914 54.840 -0.070 0.000 0.807 491 L CB 1.237 43.250 42.059 -0.078 0.000 1.226 491 L HN 0.465 nan 8.230 nan 0.000 0.433 492 K N 2.352 122.759 120.400 0.012 0.000 2.511 492 K HA 0.325 4.643 4.320 -0.003 0.000 0.280 492 K C -0.242 176.429 176.600 0.118 0.000 1.008 492 K CA 0.157 56.495 56.287 0.085 0.000 1.050 492 K CB 0.659 33.218 32.500 0.100 0.000 0.889 492 K HN 0.761 nan 8.250 nan 0.000 0.484 509 P HA 0.476 nan 4.420 nan 0.000 0.279 509 P C -1.634 175.560 177.300 -0.178 0.000 1.252 509 P CA -0.208 62.708 63.100 -0.308 0.000 0.811 509 P CB 0.959 32.451 31.700 -0.347 0.000 1.035 510 Y N -0.926 119.299 120.300 -0.125 0.000 2.633 510 Y HA 0.584 5.133 4.550 -0.002 0.000 0.339 510 Y C -0.628 175.181 175.900 -0.152 0.000 1.045 510 Y CA -2.003 56.061 58.100 -0.059 0.000 1.098 510 Y CB 0.285 38.740 38.460 -0.008 0.000 1.296 510 Y HN 0.101 nan 8.280 nan 0.000 0.494 511 L N 3.591 124.781 121.223 -0.057 0.000 2.456 511 L HA 0.319 4.657 4.340 -0.003 0.000 0.277 511 L C 1.152 178.037 176.870 0.025 0.000 1.124 511 L CA 0.288 55.016 54.840 -0.187 0.000 0.880 511 L CB 0.119 41.986 42.059 -0.319 0.000 1.192 511 L HN 0.743 nan 8.230 nan 0.000 0.463 512 R N 2.063 122.462 120.500 -0.169 0.000 2.064 512 R HA 0.055 4.394 4.340 -0.003 0.000 0.228 512 R C 0.371 176.662 176.300 -0.015 0.000 1.144 512 R CA 1.535 57.547 56.100 -0.147 0.000 0.932 512 R CB -0.354 29.612 30.300 -0.556 0.000 0.833 512 R HN 0.813 nan 8.270 nan 0.000 0.429 513 T N -2.851 111.697 114.554 -0.010 0.000 2.841 513 T HA 0.594 4.942 4.350 -0.003 0.000 0.296 513 T C -0.833 174.003 174.700 0.225 0.000 1.166 513 T CA -0.984 61.185 62.100 0.115 0.000 1.007 513 T CB 2.602 71.526 68.868 0.094 0.000 1.253 513 T HN 0.469 nan 8.240 nan 0.000 0.511 514 W N 0.673 121.983 121.300 0.018 0.000 3.275 514 W HA 0.655 5.313 4.660 -0.002 0.000 0.306 514 W C -2.767 173.784 176.519 0.054 0.000 1.259 514 W CA -1.970 55.324 57.345 -0.084 0.000 1.194 514 W CB 0.203 29.567 29.460 -0.160 0.000 1.375 514 W HN 0.954 nan 8.180 nan 0.000 0.564 515 F N 0.051 119.934 119.950 -0.112 0.000 2.789 515 F HA 0.846 5.371 4.527 -0.003 0.000 0.319 515 F C -1.406 174.415 175.800 0.035 0.000 1.168 515 F CA -1.681 56.114 58.000 -0.341 0.000 0.934 515 F CB 1.587 40.396 39.000 -0.319 0.000 1.375 515 F HN 0.543 nan 8.300 nan 0.000 0.480 516 R N 0.275 120.962 120.500 0.311 0.000 2.621 516 R HA 0.493 4.831 4.340 -0.003 0.000 0.284 516 R C -0.491 176.033 176.300 0.373 0.000 0.998 516 R CA 0.208 56.489 56.100 0.303 0.000 0.895 516 R CB 2.405 32.944 30.300 0.397 0.000 1.195 516 R HN 1.085 nan 8.270 nan 0.000 0.450 517 T N 1.169 115.936 114.554 0.354 0.000 3.115 517 T HA 0.176 4.524 4.350 -0.003 0.000 0.235 517 T C 0.804 175.690 174.700 0.309 0.000 0.999 517 T CA 0.752 63.051 62.100 0.331 0.000 1.276 517 T CB 0.120 69.199 68.868 0.352 0.000 0.967 517 T HN 0.780 nan 8.240 nan 0.000 0.420 518 R N -0.561 120.175 120.500 0.394 0.000 1.778 518 R HA 0.195 4.534 4.340 -0.003 0.000 0.029 518 R C 2.017 178.596 176.300 0.465 0.000 0.821 518 R CA 0.631 56.940 56.100 0.349 0.000 3.483 518 R CB -0.860 29.574 30.300 0.225 0.000 0.790 518 R HN 0.264 nan 8.270 nan 0.000 0.574 519 S N 0.315 116.229 115.700 0.357 0.000 2.395 519 S HA 0.557 5.026 4.470 -0.003 0.000 0.225 519 S C 0.769 175.367 174.600 -0.003 0.000 1.027 519 S CA 0.694 59.032 58.200 0.229 0.000 0.965 519 S CB 0.267 63.474 63.200 0.013 0.000 0.812 519 S HN 0.618 nan 8.310 nan 0.000 0.482 520 A N 0.167 122.902 122.820 -0.141 0.000 2.593 520 A HA 0.782 5.100 4.320 -0.003 0.000 0.290 520 A C -1.438 175.822 177.584 -0.539 0.000 1.126 520 A CA -0.640 50.942 52.037 -0.758 0.000 0.695 520 A CB 0.997 19.631 19.000 -0.611 0.000 1.290 520 A HN 0.269 nan 8.150 nan 0.000 0.414 521 I N 0.601 120.745 120.570 -0.710 0.000 2.441 521 I HA 0.631 4.799 4.170 -0.003 0.000 0.295 521 I C -1.690 174.099 176.117 -0.546 0.000 0.994 521 I CA -1.132 59.883 61.300 -0.476 0.000 1.144 521 I CB 1.301 38.893 38.000 -0.681 0.000 1.314 521 I HN 0.484 nan 8.210 nan 0.000 0.445 522 I N 7.823 128.045 120.570 -0.580 0.000 2.406 522 I HA 0.402 4.571 4.170 -0.003 0.000 0.290 522 I C -0.858 175.027 176.117 -0.386 0.000 0.999 522 I CA -0.236 60.699 61.300 -0.608 0.000 1.124 522 I CB 1.660 39.005 38.000 -1.091 0.000 1.289 522 I HN 0.344 nan 8.210 nan 0.000 0.441 523 L N 6.034 127.107 121.223 -0.250 0.000 2.372 523 L HA 0.450 4.788 4.340 -0.003 0.000 0.273 523 L C -0.539 176.306 176.870 -0.042 0.000 0.989 523 L CA -0.554 54.202 54.840 -0.141 0.000 0.841 523 L CB 1.328 43.261 42.059 -0.210 0.000 1.225 523 L HN 0.610 nan 8.230 nan 0.000 0.414 524 H N 4.555 123.563 119.070 -0.104 0.000 2.556 524 H HA 0.544 5.098 4.556 -0.002 0.000 0.310 524 H C -0.790 174.467 175.328 -0.118 0.000 1.057 524 H CA -0.808 55.191 56.048 -0.082 0.000 1.264 524 H CB 1.030 30.771 29.762 -0.034 0.000 1.404 524 H HN 0.497 nan 8.280 nan 0.000 0.462 525 L N 3.122 124.412 121.223 0.113 0.000 2.454 525 L HA 0.088 4.427 4.340 -0.003 0.000 0.256 525 L C 1.756 178.498 176.870 -0.213 0.000 1.136 525 L CA -0.244 54.520 54.840 -0.128 0.000 0.804 525 L CB 1.356 43.349 42.059 -0.110 0.000 1.181 525 L HN 0.710 nan 8.230 nan 0.000 0.469 526 S N -0.162 115.254 115.700 -0.473 0.000 2.428 526 S HA -0.137 4.331 4.470 -0.003 0.000 0.230 526 S C 1.245 175.715 174.600 -0.217 0.000 1.014 526 S CA 0.818 58.666 58.200 -0.586 0.000 0.957 526 S CB -0.454 61.942 63.200 -1.340 0.000 0.784 526 S HN 0.849 nan 8.310 nan 0.000 0.499 527 N N 1.618 120.236 118.700 -0.137 0.000 2.501 527 N HA 0.159 4.897 4.740 -0.003 0.000 0.195 527 N C 1.287 176.791 175.510 -0.009 0.000 1.213 527 N CA 0.872 53.907 53.050 -0.024 0.000 0.864 527 N CB -0.719 37.757 38.487 -0.019 0.000 0.999 527 N HN 0.674 nan 8.380 nan 0.000 0.454 528 G N -0.609 108.278 108.800 0.144 0.000 2.253 528 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.251 528 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.251 528 G C 0.099 175.041 174.900 0.071 0.000 0.998 528 G CA 0.453 45.673 45.100 0.201 0.000 0.621 528 G HN 0.739 nan 8.290 nan 0.000 0.524 529 S N -0.339 115.389 115.700 0.047 0.000 2.592 529 S HA 0.649 5.118 4.470 -0.003 0.000 0.271 529 S C 0.176 174.789 174.600 0.022 0.000 1.326 529 S CA 0.030 58.244 58.200 0.025 0.000 1.024 529 S CB 2.460 65.693 63.200 0.056 0.000 0.921 529 S HN 1.857 nan 8.310 nan 0.000 0.527 530 V N 1.061 120.956 119.914 -0.031 0.000 2.709 530 V HA 0.591 4.710 4.120 -0.003 0.000 0.308 530 V C -0.982 175.085 176.094 -0.044 0.000 1.062 530 V CA -0.676 61.588 62.300 -0.061 0.000 0.901 530 V CB 1.670 33.397 31.823 -0.161 0.000 1.003 530 V HN 1.030 nan 8.190 nan 0.000 0.425 531 Q N 4.647 124.411 119.800 -0.061 0.000 2.316 531 Q HA 0.678 5.016 4.340 -0.003 0.000 0.264 531 Q C -1.349 174.559 176.000 -0.153 0.000 0.987 531 Q CA -0.779 54.988 55.803 -0.061 0.000 0.852 531 Q CB 1.917 30.642 28.738 -0.022 0.000 1.287 531 Q HN 0.892 nan 8.270 nan 0.000 0.448 532 I N 3.785 124.259 120.570 -0.160 0.000 2.382 532 I HA 0.315 4.484 4.170 -0.003 0.000 0.285 532 I C -0.872 175.016 176.117 -0.381 0.000 1.007 532 I CA -0.669 60.428 61.300 -0.337 0.000 1.142 532 I CB 1.501 39.305 38.000 -0.327 0.000 1.289 532 I HN 0.589 nan 8.210 nan 0.000 0.453 533 N N 6.443 124.890 118.700 -0.421 0.000 2.422 533 N HA 0.460 5.198 4.740 -0.003 0.000 0.266 533 N C -1.209 173.974 175.510 -0.545 0.000 1.007 533 N CA -0.569 52.311 53.050 -0.283 0.000 0.941 533 N CB 1.171 39.623 38.487 -0.058 0.000 1.115 533 N HN 0.322 nan 8.380 nan 0.000 0.492 534 F N 1.836 121.668 119.950 -0.196 0.000 2.411 534 F HA 0.303 4.829 4.527 -0.002 0.000 0.355 534 F C 0.923 176.638 175.800 -0.142 0.000 1.117 534 F CA -0.768 57.075 58.000 -0.262 0.000 1.139 534 F CB 0.371 39.284 39.000 -0.144 0.000 1.120 534 F HN 0.534 nan 8.300 nan 0.000 0.493 535 F N 0.446 120.535 119.950 0.233 0.000 2.102 535 F HA -0.217 4.309 4.527 -0.003 0.000 0.298 535 F C 2.299 178.139 175.800 0.066 0.000 1.105 535 F CA 1.056 59.179 58.000 0.206 0.000 1.239 535 F CB -0.400 38.711 39.000 0.185 0.000 0.991 535 F HN 0.533 nan 8.300 nan 0.000 0.474 536 Q N 0.423 120.359 119.800 0.227 0.000 2.002 536 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 536 Q C 1.725 177.676 176.000 -0.080 0.000 0.988 536 Q CA 1.827 57.665 55.803 0.058 0.000 0.843 536 Q CB -0.322 28.454 28.738 0.063 0.000 0.908 536 Q HN 0.467 nan 8.270 nan 0.000 0.420 537 D N -0.937 119.446 120.400 -0.029 0.000 2.317 537 D HA -0.067 4.571 4.640 -0.003 0.000 0.211 537 D C -0.142 176.144 176.300 -0.024 0.000 0.966 537 D CA 0.564 54.532 54.000 -0.053 0.000 0.876 537 D CB -0.060 40.721 40.800 -0.033 0.000 0.927 537 D HN 0.437 nan 8.370 nan 0.000 0.519 538 H N -0.130 119.008 119.070 0.114 0.000 3.047 538 H HA -0.148 4.407 4.556 -0.002 0.000 0.263 538 H C 0.090 175.456 175.328 0.062 0.000 1.168 538 H CA 0.569 56.679 56.048 0.104 0.000 1.152 538 H CB -1.898 27.906 29.762 0.071 0.000 1.278 538 H HN 0.214 nan 8.280 nan 0.000 0.339 539 T N -0.629 114.033 114.554 0.180 0.000 2.909 539 T HA 0.607 4.955 4.350 -0.003 0.000 0.289 539 T C 0.150 175.021 174.700 0.286 0.000 1.005 539 T CA -0.868 61.292 62.100 0.100 0.000 1.084 539 T CB 2.683 71.584 68.868 0.055 0.000 0.975 539 T HN 0.286 nan 8.240 nan 0.000 0.509 540 K N 1.324 121.797 120.400 0.121 0.000 2.385 540 K HA 0.689 5.008 4.320 -0.003 0.000 0.248 540 K C -1.565 175.131 176.600 0.160 0.000 0.955 540 K CA -1.097 55.267 56.287 0.128 0.000 0.816 540 K CB 1.852 34.335 32.500 -0.028 0.000 1.250 540 K HN 0.259 nan 8.250 nan 0.000 0.434 541 L N 2.517 123.835 121.223 0.158 0.000 2.385 541 L HA 0.516 4.855 4.340 -0.003 0.000 0.273 541 L C -1.101 175.796 176.870 0.044 0.000 0.990 541 L CA -0.503 54.424 54.840 0.145 0.000 0.821 541 L CB 1.656 43.838 42.059 0.205 0.000 1.279 541 L HN 0.559 nan 8.230 nan 0.000 0.412 542 I N 4.913 125.499 120.570 0.026 0.000 2.354 542 I HA 0.377 4.545 4.170 -0.003 0.000 0.286 542 I C -0.693 175.453 176.117 0.048 0.000 1.007 542 I CA -0.447 60.876 61.300 0.040 0.000 1.167 542 I CB 1.264 39.297 38.000 0.055 0.000 1.320 542 I HN 0.294 nan 8.210 nan 0.000 0.458 543 L N 6.334 127.578 121.223 0.035 0.000 2.262 543 L HA 0.403 4.741 4.340 -0.003 0.000 0.288 543 L C -0.753 176.129 176.870 0.019 0.000 1.035 543 L CA -0.352 54.504 54.840 0.027 0.000 0.820 543 L CB 0.998 43.061 42.059 0.007 0.000 1.204 543 L HN 0.663 nan 8.230 nan 0.000 0.424 544 C N 4.853 124.169 119.300 0.027 0.000 2.239 544 C HA 0.296 4.754 4.460 -0.003 0.000 0.323 544 C C -0.786 174.199 174.990 -0.007 0.000 1.205 544 C CA -1.065 57.959 59.018 0.011 0.000 1.584 544 C CB 0.487 28.246 27.740 0.032 0.000 2.201 544 C HN 0.605 nan 8.230 nan 0.000 0.475 545 P HA -0.042 nan 4.420 nan 0.000 0.229 545 P C 1.388 178.671 177.300 -0.027 0.000 1.160 545 P CA 0.956 64.044 63.100 -0.020 0.000 0.777 545 P CB 0.324 32.020 31.700 -0.006 0.000 0.814 546 L N -0.842 120.335 121.223 -0.077 0.000 1.976 546 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 546 L C 2.657 179.524 176.870 -0.004 0.000 1.071 546 L CA 1.620 56.430 54.840 -0.050 0.000 0.746 546 L CB -0.886 41.127 42.059 -0.077 0.000 0.890 546 L HN -0.111 nan 8.230 nan 0.000 0.432 547 M N -0.731 118.869 119.600 0.001 0.000 2.561 547 M HA 0.174 4.653 4.480 -0.003 0.000 0.238 547 M C 0.945 177.261 176.300 0.026 0.000 1.131 547 M CA 0.346 55.657 55.300 0.018 0.000 1.046 547 M CB 0.047 32.660 32.600 0.022 0.000 1.532 547 M HN 0.336 nan 8.290 nan 0.000 0.497 548 A N 1.232 124.066 122.820 0.023 0.000 2.745 548 A HA -0.065 4.253 4.320 -0.003 0.000 0.296 548 A C 0.392 178.001 177.584 0.042 0.000 1.500 548 A CA 0.749 52.804 52.037 0.029 0.000 0.766 548 A CB -2.052 16.966 19.000 0.029 0.000 1.030 548 A HN 0.651 nan 8.150 nan 0.000 0.489 549 A N -1.107 121.740 122.820 0.045 0.000 2.322 549 A HA 0.898 5.217 4.320 -0.003 0.000 0.327 549 A C 0.042 177.671 177.584 0.075 0.000 1.134 549 A CA 0.057 52.133 52.037 0.065 0.000 0.831 549 A CB 1.879 20.911 19.000 0.054 0.000 1.288 549 A HN 1.816 nan 8.150 nan 0.000 0.472 550 V N 0.602 120.584 119.914 0.113 0.000 2.733 550 V HA 0.677 4.795 4.120 -0.003 0.000 0.306 550 V C -0.359 175.826 176.094 0.152 0.000 1.084 550 V CA 0.303 62.676 62.300 0.123 0.000 0.905 550 V CB 2.218 34.114 31.823 0.121 0.000 1.010 550 V HN 1.347 nan 8.190 nan 0.000 0.424 551 T N 5.443 120.050 114.554 0.088 0.000 2.779 551 T HA 0.550 4.898 4.350 -0.003 0.000 0.280 551 T C -1.173 173.564 174.700 0.062 0.000 0.987 551 T CA -0.337 61.787 62.100 0.040 0.000 0.966 551 T CB 0.940 69.770 68.868 -0.064 0.000 0.933 551 T HN 0.709 nan 8.240 nan 0.000 0.442 552 Y N 5.564 125.847 120.300 -0.029 0.000 2.323 552 Y HA 0.629 5.178 4.550 -0.003 0.000 0.331 552 Y C -0.650 175.118 175.900 -0.220 0.000 1.092 552 Y CA -2.090 55.980 58.100 -0.050 0.000 1.150 552 Y CB 0.762 39.272 38.460 0.083 0.000 1.200 552 Y HN 0.658 nan 8.280 nan 0.000 0.472 553 I N 5.960 126.167 120.570 -0.605 0.000 2.339 553 I HA 0.162 4.331 4.170 -0.003 0.000 0.290 553 I C -0.118 175.488 176.117 -0.852 0.000 0.994 553 I CA -0.789 60.047 61.300 -0.774 0.000 1.191 553 I CB 1.150 38.699 38.000 -0.752 0.000 1.343 553 I HN 0.611 nan 8.210 nan 0.000 0.458 554 D N 4.093 124.073 120.400 -0.700 0.000 2.354 554 D HA -0.017 4.621 4.640 -0.003 0.000 0.238 554 D C 1.193 177.321 176.300 -0.286 0.000 1.250 554 D CA 0.321 54.002 54.000 -0.533 0.000 0.911 554 D CB 0.946 41.593 40.800 -0.256 0.000 1.163 554 D HN 0.501 nan 8.370 nan 0.000 0.456 555 E N 0.053 120.157 120.200 -0.160 0.000 2.110 555 E HA -0.187 4.162 4.350 -0.003 0.000 0.193 555 E C 1.246 177.833 176.600 -0.021 0.000 0.988 555 E CA 1.050 57.422 56.400 -0.048 0.000 0.804 555 E CB 0.114 29.802 29.700 -0.021 0.000 0.745 555 E HN 0.315 nan 8.360 nan 0.000 0.458 556 K N 0.283 120.659 120.400 -0.039 0.000 2.555 556 K HA 0.064 4.382 4.320 -0.003 0.000 0.193 556 K C -0.143 176.447 176.600 -0.017 0.000 1.032 556 K CA 0.106 56.383 56.287 -0.017 0.000 1.004 556 K CB 0.216 32.709 32.500 -0.013 0.000 0.804 556 K HN 0.018 nan 8.250 nan 0.000 0.496 557 R N 0.909 121.379 120.500 -0.051 0.000 3.651 557 R HA -0.175 4.163 4.340 -0.003 0.000 0.292 557 R C -0.935 175.378 176.300 0.022 0.000 1.161 557 R CA 0.623 56.702 56.100 -0.034 0.000 0.787 557 R CB -2.517 27.803 30.300 0.034 0.000 1.249 557 R HN 0.375 nan 8.270 nan 0.000 0.476 558 D N 0.444 120.824 120.400 -0.034 0.000 2.317 558 D HA 0.174 4.812 4.640 -0.003 0.000 0.252 558 D C -0.271 176.012 176.300 -0.029 0.000 1.174 558 D CA -0.114 53.894 54.000 0.014 0.000 0.866 558 D CB 0.310 41.103 40.800 -0.011 0.000 1.127 558 D HN -0.125 nan 8.370 nan 0.000 0.467 559 F N 3.565 123.414 119.950 -0.168 0.000 2.467 559 F HA 0.268 4.794 4.527 -0.003 0.000 0.362 559 F C 1.073 176.754 175.800 -0.198 0.000 1.090 559 F CA -0.042 57.825 58.000 -0.223 0.000 1.202 559 F CB 0.698 39.530 39.000 -0.279 0.000 1.113 559 F HN 0.046 nan 8.300 nan 0.000 0.541 560 R N 2.043 122.485 120.500 -0.097 0.000 2.621 560 R HA 0.488 4.827 4.340 -0.003 0.000 0.284 560 R C -1.162 174.877 176.300 -0.434 0.000 0.998 560 R CA -0.799 55.145 56.100 -0.261 0.000 0.895 560 R CB 2.207 32.357 30.300 -0.249 0.000 1.195 560 R HN 0.468 nan 8.270 nan 0.000 0.450 561 T N 2.909 117.147 114.554 -0.526 0.000 2.807 561 T HA 0.549 4.898 4.350 -0.003 0.000 0.279 561 T C -1.103 173.313 174.700 -0.475 0.000 0.993 561 T CA -0.402 61.477 62.100 -0.369 0.000 0.970 561 T CB 0.686 69.466 68.868 -0.147 0.000 0.950 561 T HN 0.325 nan 8.240 nan 0.000 0.441 562 Y N 0.766 121.086 120.300 0.034 0.000 2.499 562 Y HA 0.571 5.119 4.550 -0.003 0.000 0.347 562 Y C 0.499 176.420 175.900 0.035 0.000 0.987 562 Y CA -1.397 56.725 58.100 0.037 0.000 1.044 562 Y CB 1.767 40.249 38.460 0.035 0.000 1.245 562 Y HN 0.356 nan 8.280 nan 0.000 0.461 563 R N 1.925 122.551 120.500 0.210 0.000 2.308 563 R HA 0.310 4.648 4.340 -0.003 0.000 0.305 563 R C 0.580 176.952 176.300 0.119 0.000 1.053 563 R CA -0.104 56.076 56.100 0.132 0.000 0.957 563 R CB 0.588 30.951 30.300 0.104 0.000 1.022 563 R HN 0.813 nan 8.270 nan 0.000 0.461 564 L N 1.736 123.006 121.223 0.078 0.000 2.141 564 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 564 L C 2.279 179.157 176.870 0.014 0.000 1.094 564 L CA 1.490 56.354 54.840 0.040 0.000 0.763 564 L CB -0.297 41.778 42.059 0.027 0.000 0.908 564 L HN 0.740 nan 8.230 nan 0.000 0.437 565 S N -0.209 115.501 115.700 0.018 0.000 2.423 565 S HA -0.103 4.365 4.470 -0.003 0.000 0.231 565 S C 1.891 176.477 174.600 -0.022 0.000 1.014 565 S CA 0.725 58.920 58.200 -0.009 0.000 0.965 565 S CB -0.500 62.698 63.200 -0.004 0.000 0.785 565 S HN 0.391 nan 8.310 nan 0.000 0.495 566 L N 0.466 121.708 121.223 0.032 0.000 2.156 566 L HA 0.117 4.455 4.340 -0.003 0.000 0.208 566 L C 2.440 179.349 176.870 0.065 0.000 1.095 566 L CA 0.704 55.583 54.840 0.065 0.000 0.770 566 L CB -0.577 41.625 42.059 0.238 0.000 0.914 566 L HN 0.314 nan 8.230 nan 0.000 0.439 567 L N -0.328 120.915 121.223 0.034 0.000 2.191 567 L HA -0.183 4.156 4.340 -0.003 0.000 0.212 567 L C 2.441 179.274 176.870 -0.062 0.000 1.103 567 L CA 1.092 55.911 54.840 -0.034 0.000 0.769 567 L CB -0.404 41.590 42.059 -0.109 0.000 0.908 567 L HN 0.301 nan 8.230 nan 0.000 0.438 568 E N -0.143 120.014 120.200 -0.073 0.000 2.077 568 E HA -0.266 4.083 4.350 -0.003 0.000 0.193 568 E C 2.021 178.546 176.600 -0.126 0.000 0.989 568 E CA 1.321 57.666 56.400 -0.092 0.000 0.800 568 E CB 0.042 29.689 29.700 -0.089 0.000 0.746 568 E HN 0.487 nan 8.360 nan 0.000 0.452 569 E N -0.094 119.985 120.200 -0.202 0.000 2.042 569 E HA -0.116 4.233 4.350 -0.003 0.000 0.189 569 E C 1.505 177.900 176.600 -0.343 0.000 0.974 569 E CA 0.686 56.876 56.400 -0.351 0.000 0.806 569 E CB 0.076 29.410 29.700 -0.609 0.000 0.769 569 E HN 0.321 nan 8.360 nan 0.000 0.451 570 Y N -0.024 120.259 120.300 -0.028 0.000 2.517 570 Y HA 0.243 4.791 4.550 -0.003 0.000 0.281 570 Y C 1.135 177.006 175.900 -0.048 0.000 1.125 570 Y CA 0.029 58.112 58.100 -0.028 0.000 1.283 570 Y CB 0.808 39.261 38.460 -0.012 0.000 1.042 570 Y HN 0.211 nan 8.280 nan 0.000 0.547 571 G N 0.203 109.028 108.800 0.042 0.000 2.828 571 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.463 571 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.463 571 G C -0.680 174.186 174.900 -0.057 0.000 1.394 571 G CA -0.970 44.117 45.100 -0.022 0.000 0.862 571 G HN 0.850 nan 8.290 nan 0.000 0.540 572 C N -1.822 117.418 119.300 -0.100 0.000 3.306 572 C HA 0.730 5.188 4.460 -0.003 0.000 0.335 572 C C 0.974 175.886 174.990 -0.132 0.000 1.382 572 C CA -0.383 58.543 59.018 -0.153 0.000 1.254 572 C CB 1.104 28.685 27.740 -0.264 0.000 1.555 572 C HN 2.520 nan 8.230 nan 0.000 0.463 573 C N 3.266 122.481 119.300 -0.141 0.000 2.437 573 C HA 0.137 4.596 4.460 -0.003 0.000 0.399 573 C C 2.052 176.956 174.990 -0.143 0.000 1.478 573 C CA 0.710 59.657 59.018 -0.117 0.000 1.538 573 C CB -1.140 26.540 27.740 -0.099 0.000 2.506 573 C HN 1.053 nan 8.230 nan 0.000 0.603 574 K N 2.604 122.942 120.400 -0.103 0.000 2.077 574 K HA -0.197 4.121 4.320 -0.003 0.000 0.213 574 K C 1.949 178.465 176.600 -0.140 0.000 1.051 574 K CA 2.401 58.627 56.287 -0.102 0.000 0.929 574 K CB -0.035 32.422 32.500 -0.071 0.000 0.715 574 K HN 0.775 nan 8.250 nan 0.000 0.451 575 E N 0.738 120.851 120.200 -0.145 0.000 2.049 575 E HA -0.222 4.127 4.350 -0.003 0.000 0.198 575 E C 2.082 178.468 176.600 -0.356 0.000 1.007 575 E CA 1.083 57.368 56.400 -0.191 0.000 0.809 575 E CB -0.394 29.253 29.700 -0.088 0.000 0.749 575 E HN 0.187 nan 8.360 nan 0.000 0.450 576 L N 0.865 121.801 121.223 -0.479 0.000 2.056 576 L HA -0.001 4.337 4.340 -0.003 0.000 0.207 576 L C 2.230 178.870 176.870 -0.384 0.000 1.078 576 L CA 1.974 56.405 54.840 -0.681 0.000 0.749 576 L CB -0.847 40.784 42.059 -0.714 0.000 0.901 576 L HN 0.050 nan 8.230 nan 0.000 0.433 577 A N -0.596 122.065 122.820 -0.266 0.000 1.917 577 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 577 A C 2.455 179.963 177.584 -0.127 0.000 1.182 577 A CA 2.408 54.343 52.037 -0.169 0.000 0.633 577 A CB -1.174 17.746 19.000 -0.133 0.000 0.819 577 A HN 0.681 nan 8.150 nan 0.000 0.448 578 S N -0.077 115.537 115.700 -0.144 0.000 2.406 578 S HA -0.138 4.330 4.470 -0.003 0.000 0.228 578 S C 1.947 176.508 174.600 -0.065 0.000 1.020 578 S CA 0.962 59.104 58.200 -0.096 0.000 0.965 578 S CB -0.433 62.694 63.200 -0.122 0.000 0.798 578 S HN 0.658 nan 8.310 nan 0.000 0.488 579 R N 1.218 121.622 120.500 -0.161 0.000 2.073 579 R HA 0.185 4.524 4.340 -0.003 0.000 0.229 579 R C 2.320 178.699 176.300 0.132 0.000 1.120 579 R CA 1.045 57.117 56.100 -0.047 0.000 0.967 579 R CB -0.882 29.271 30.300 -0.245 0.000 0.862 579 R HN 0.393 nan 8.270 nan 0.000 0.436 580 L N 0.607 121.831 121.223 0.003 0.000 2.127 580 L HA -0.154 4.185 4.340 -0.003 0.000 0.211 580 L C 2.759 179.664 176.870 0.057 0.000 1.089 580 L CA 1.307 56.161 54.840 0.024 0.000 0.757 580 L CB -0.356 41.677 42.059 -0.043 0.000 0.899 580 L HN 0.168 nan 8.230 nan 0.000 0.434 581 R N -1.177 119.359 120.500 0.060 0.000 2.073 581 R HA -0.213 4.126 4.340 -0.003 0.000 0.234 581 R C 2.326 178.711 176.300 0.142 0.000 1.134 581 R CA 1.821 57.970 56.100 0.081 0.000 0.952 581 R CB -0.457 29.883 30.300 0.067 0.000 0.850 581 R HN 0.237 nan 8.270 nan 0.000 0.433 582 Y N 1.019 121.364 120.300 0.075 0.000 2.200 582 Y HA -0.172 4.376 4.550 -0.003 0.000 0.290 582 Y C 2.207 178.170 175.900 0.105 0.000 1.137 582 Y CA 1.114 59.289 58.100 0.126 0.000 1.163 582 Y CB -0.364 38.248 38.460 0.253 0.000 0.988 582 Y HN 0.090 nan 8.280 nan 0.000 0.518 583 A N 0.703 123.646 122.820 0.204 0.000 1.903 583 A HA -0.283 4.036 4.320 -0.003 0.000 0.219 583 A C 2.434 180.011 177.584 -0.011 0.000 1.191 583 A CA 2.094 54.175 52.037 0.073 0.000 0.638 583 A CB -0.842 18.212 19.000 0.090 0.000 0.823 583 A HN 0.478 nan 8.150 nan 0.000 0.451 584 R N -0.499 120.007 120.500 0.009 0.000 2.073 584 R HA -0.137 4.201 4.340 -0.003 0.000 0.234 584 R C 2.439 178.712 176.300 -0.044 0.000 1.134 584 R CA 2.209 58.306 56.100 -0.005 0.000 0.952 584 R CB -0.766 29.553 30.300 0.030 0.000 0.850 584 R HN 0.692 nan 8.270 nan 0.000 0.433 585 T N -1.656 112.853 114.554 -0.076 0.000 2.977 585 T HA -0.130 4.219 4.350 -0.003 0.000 0.271 585 T C 1.721 176.343 174.700 -0.130 0.000 1.105 585 T CA 1.068 63.103 62.100 -0.109 0.000 1.116 585 T CB -0.016 68.782 68.868 -0.118 0.000 0.878 585 T HN 0.081 nan 8.240 nan 0.000 0.509 586 M N 0.431 119.945 119.600 -0.143 0.000 2.357 586 M HA 0.303 4.782 4.480 -0.003 0.000 0.266 586 M C 2.200 178.516 176.300 0.026 0.000 1.095 586 M CA 0.570 55.853 55.300 -0.027 0.000 1.156 586 M CB -0.062 32.473 32.600 -0.109 0.000 1.365 586 M HN 0.133 nan 8.290 nan 0.000 0.447 587 V N 0.363 120.258 119.914 -0.032 0.000 2.490 587 V HA -0.265 3.853 4.120 -0.003 0.000 0.250 587 V C 1.716 177.789 176.094 -0.035 0.000 1.061 587 V CA 1.618 63.894 62.300 -0.039 0.000 1.064 587 V CB -0.853 30.939 31.823 -0.050 0.000 0.670 587 V HN 0.380 nan 8.190 nan 0.000 0.461 588 D N 0.249 120.621 120.400 -0.046 0.000 2.087 588 D HA -0.170 4.468 4.640 -0.003 0.000 0.192 588 D C 2.274 178.533 176.300 -0.067 0.000 0.993 588 D CA 1.316 55.280 54.000 -0.060 0.000 0.828 588 D CB -0.237 40.520 40.800 -0.071 0.000 0.968 588 D HN 0.325 nan 8.370 nan 0.000 0.448 589 K N 0.117 120.468 120.400 -0.080 0.000 2.103 589 K HA -0.094 4.224 4.320 -0.003 0.000 0.207 589 K C 2.319 178.853 176.600 -0.110 0.000 1.048 589 K CA 0.545 56.732 56.287 -0.167 0.000 0.930 589 K CB -0.264 32.022 32.500 -0.357 0.000 0.716 589 K HN 0.191 nan 8.250 nan 0.000 0.444 590 L N 0.417 121.659 121.223 0.033 0.000 2.141 590 L HA -0.185 4.154 4.340 -0.003 0.000 0.209 590 L C 2.307 179.193 176.870 0.026 0.000 1.094 590 L CA 0.482 55.373 54.840 0.084 0.000 0.763 590 L CB -0.196 41.922 42.059 0.099 0.000 0.908 590 L HN 0.118 nan 8.230 nan 0.000 0.437 591 L N -0.814 120.403 121.223 -0.011 0.000 2.131 591 L HA -0.022 4.317 4.340 -0.003 0.000 0.206 591 L C 1.848 178.700 176.870 -0.031 0.000 1.087 591 L CA 0.762 55.591 54.840 -0.018 0.000 0.767 591 L CB -0.126 41.914 42.059 -0.032 0.000 0.917 591 L HN 0.316 nan 8.230 nan 0.000 0.441 592 S N 0.000 115.668 115.700 -0.054 0.000 2.498 592 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 592 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 592 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 592 S HN 0.000 nan 8.310 nan 0.000 0.517