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 2ogq_1_A DATA FIRST_RESID 371 DATA SEQUENCE DCHLSDMLQQ LHSVNASKPS ERGLVRQEEA EDPACIPIFW VSKWVDYSDK DATA SEQUENCE YGLGYQLCDN SVGVLFNDST RLILYNDGDS LQYIERDGTE SYLTVSSHPN DATA SEQUENCE SLMKKITLLK YFRNYMSEHL LKAGXXXXXX XXXXXXRLPY 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 0.000 176.281 176.300 -0.031 0.000 2.045 371 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 371 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 372 C N 0.631 119.884 119.300 -0.079 0.000 2.413 372 C HA -0.053 4.407 4.460 -0.001 0.000 0.277 372 C C 2.471 177.425 174.990 -0.060 0.000 1.228 372 C CA 1.367 60.320 59.018 -0.108 0.000 1.731 372 C CB -1.554 26.070 27.740 -0.194 0.000 2.042 372 C HN 0.429 nan 8.230 nan 0.000 0.468 373 H N 0.360 119.446 119.070 0.027 0.000 2.389 373 H HA 0.014 4.570 4.556 -0.001 0.000 0.299 373 H C 2.235 177.565 175.328 0.004 0.000 1.081 373 H CA 1.167 57.233 56.048 0.030 0.000 1.345 373 H CB -0.557 29.240 29.762 0.059 0.000 1.393 373 H HN 0.473 nan 8.280 nan 0.000 0.520 374 L N -0.158 121.117 121.223 0.087 0.000 2.072 374 L HA -0.128 4.212 4.340 -0.001 0.000 0.205 374 L C 2.542 179.406 176.870 -0.009 0.000 1.079 374 L CA 0.853 55.680 54.840 -0.021 0.000 0.752 374 L CB -0.307 41.681 42.059 -0.119 0.000 0.906 374 L HN 0.123 nan 8.230 nan 0.000 0.436 375 S N -0.103 115.595 115.700 -0.004 0.000 2.359 375 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 375 S C 1.524 176.132 174.600 0.014 0.000 1.035 375 S CA 1.615 59.812 58.200 -0.006 0.000 1.018 375 S CB -0.338 62.854 63.200 -0.012 0.000 0.876 375 S HN 0.438 nan 8.310 nan 0.000 0.448 376 D N 1.068 121.492 120.400 0.040 0.000 2.117 376 D HA -0.084 4.555 4.640 -0.001 0.000 0.197 376 D C 1.832 178.162 176.300 0.049 0.000 0.987 376 D CA 0.871 54.904 54.000 0.055 0.000 0.829 376 D CB -0.381 40.475 40.800 0.094 0.000 0.961 376 D HN 0.337 nan 8.370 nan 0.000 0.460 377 M N 0.012 119.641 119.600 0.048 0.000 2.117 377 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 377 M C 1.992 178.309 176.300 0.028 0.000 1.065 377 M CA 1.090 56.412 55.300 0.036 0.000 1.114 377 M CB -0.007 32.606 32.600 0.022 0.000 1.361 377 M HN 0.032 nan 8.290 nan 0.000 0.408 378 L N 0.922 122.154 121.223 0.016 0.000 2.042 378 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 378 L C 2.229 179.125 176.870 0.043 0.000 1.076 378 L CA 1.999 56.848 54.840 0.016 0.000 0.749 378 L CB -0.736 41.318 42.059 -0.008 0.000 0.893 378 L HN 0.444 nan 8.230 nan 0.000 0.432 379 Q N -1.148 118.675 119.800 0.039 0.000 2.050 379 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 379 Q C 2.184 178.235 176.000 0.084 0.000 0.980 379 Q CA 1.968 57.807 55.803 0.061 0.000 0.840 379 Q CB -0.292 28.469 28.738 0.039 0.000 0.898 379 Q HN 0.643 nan 8.270 nan 0.000 0.424 380 Q N 0.449 120.284 119.800 0.058 0.000 2.112 380 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 380 Q C 2.103 178.127 176.000 0.041 0.000 0.987 380 Q CA 1.203 57.034 55.803 0.047 0.000 0.858 380 Q CB -0.145 28.618 28.738 0.042 0.000 0.905 380 Q HN 0.370 nan 8.270 nan 0.000 0.420 381 L N -0.524 120.728 121.223 0.048 0.000 2.095 381 L HA -0.151 4.188 4.340 -0.001 0.000 0.204 381 L C 2.644 179.537 176.870 0.040 0.000 1.080 381 L CA 0.948 55.809 54.840 0.035 0.000 0.759 381 L CB -0.612 41.469 42.059 0.036 0.000 0.914 381 L HN 0.421 nan 8.230 nan 0.000 0.439 382 H N -0.577 118.486 119.070 -0.010 0.000 2.319 382 H HA -0.218 4.337 4.556 -0.001 0.000 0.297 382 H C 2.428 177.747 175.328 -0.014 0.000 1.097 382 H CA 1.992 58.032 56.048 -0.013 0.000 1.285 382 H CB 0.272 30.026 29.762 -0.014 0.000 1.368 382 H HN 0.250 nan 8.280 nan 0.000 0.495 383 S N -0.372 115.304 115.700 -0.039 0.000 2.353 383 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 383 S C 2.335 176.861 174.600 -0.123 0.000 1.035 383 S CA 1.573 59.714 58.200 -0.099 0.000 1.025 383 S CB -0.822 62.380 63.200 0.003 0.000 0.902 383 S HN 0.355 nan 8.310 nan 0.000 0.440 384 V N 2.213 122.082 119.914 -0.075 0.000 2.427 384 V HA -0.114 4.005 4.120 -0.001 0.000 0.248 384 V C 1.981 178.013 176.094 -0.103 0.000 1.051 384 V CA 2.290 64.545 62.300 -0.076 0.000 1.048 384 V CB -0.842 30.952 31.823 -0.049 0.000 0.666 384 V HN 0.492 nan 8.190 nan 0.000 0.456 385 N N 0.800 119.432 118.700 -0.113 0.000 2.171 385 N HA -0.019 4.720 4.740 -0.001 0.000 0.184 385 N C 1.936 177.361 175.510 -0.142 0.000 1.021 385 N CA 1.544 54.530 53.050 -0.106 0.000 0.854 385 N CB -0.764 37.677 38.487 -0.077 0.000 0.994 385 N HN 0.534 nan 8.380 nan 0.000 0.426 386 A N 1.021 123.697 122.820 -0.241 0.000 1.954 386 A HA -0.264 4.056 4.320 -0.001 0.000 0.222 386 A C 2.233 179.726 177.584 -0.151 0.000 1.199 386 A CA 2.587 54.474 52.037 -0.250 0.000 0.657 386 A CB -1.151 17.595 19.000 -0.424 0.000 0.823 386 A HN 0.499 nan 8.150 nan 0.000 0.463 387 S N -1.316 114.307 115.700 -0.127 0.000 2.595 387 S HA -0.022 4.448 4.470 -0.001 0.000 0.235 387 S C 0.484 175.034 174.600 -0.083 0.000 0.974 387 S CA 0.813 58.956 58.200 -0.096 0.000 0.942 387 S CB -0.311 62.836 63.200 -0.089 0.000 0.766 387 S HN 0.448 nan 8.310 nan 0.000 0.536 388 K N 1.184 121.533 120.400 -0.084 0.000 3.730 388 K HA -0.109 4.211 4.320 -0.001 0.000 0.276 388 K C -1.892 174.666 176.600 -0.070 0.000 0.904 388 K CA 0.761 57.005 56.287 -0.071 0.000 0.741 388 K CB -1.839 30.625 32.500 -0.059 0.000 1.542 388 K HN 0.434 nan 8.250 nan 0.000 0.446 389 P HA -0.117 nan 4.420 nan 0.000 0.226 389 P C 1.035 178.289 177.300 -0.078 0.000 1.153 389 P CA 1.245 64.297 63.100 -0.081 0.000 0.777 389 P CB 0.210 31.851 31.700 -0.099 0.000 0.794 390 S N -1.032 114.621 115.700 -0.079 0.000 2.486 390 S HA 0.050 4.519 4.470 -0.001 0.000 0.220 390 S C 1.012 175.579 174.600 -0.054 0.000 1.011 390 S CA -0.062 58.094 58.200 -0.072 0.000 0.921 390 S CB -0.721 62.430 63.200 -0.080 0.000 0.785 390 S HN 0.142 nan 8.310 nan 0.000 0.517 391 E N 1.740 121.910 120.200 -0.050 0.000 1.979 391 E HA 0.278 4.628 4.350 -0.001 0.000 0.285 391 E C 0.327 176.906 176.600 -0.035 0.000 1.188 391 E CA -0.357 56.020 56.400 -0.040 0.000 1.214 391 E CB 0.336 30.013 29.700 -0.039 0.000 1.210 391 E HN 0.277 nan 8.360 nan 0.000 0.477 392 R N -0.360 120.121 120.500 -0.031 0.000 2.350 392 R HA 0.452 4.791 4.340 -0.001 0.000 0.116 392 R C 1.235 177.525 176.300 -0.017 0.000 1.612 392 R CA 0.572 56.657 56.100 -0.024 0.000 1.379 392 R CB -0.317 29.969 30.300 -0.022 0.000 1.174 392 R HN 0.443 nan 8.270 nan 0.000 0.442 393 G N 0.306 109.098 108.800 -0.012 0.000 3.898 393 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.196 393 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.196 393 G C -1.060 173.839 174.900 -0.002 0.000 1.322 393 G CA -0.252 44.843 45.100 -0.008 0.000 0.942 393 G HN 0.140 nan 8.290 nan 0.000 0.400 394 L N 2.779 124.004 121.223 0.004 0.000 2.255 394 L HA 0.790 5.129 4.340 -0.001 0.000 0.289 394 L C -0.332 176.551 176.870 0.022 0.000 1.046 394 L CA -0.827 54.022 54.840 0.015 0.000 0.816 394 L CB 1.496 43.570 42.059 0.026 0.000 1.197 394 L HN 0.116 nan 8.230 nan 0.000 0.427 395 V N 6.438 126.362 119.914 0.017 0.000 2.384 395 V HA 0.535 4.654 4.120 -0.001 0.000 0.287 395 V C 0.167 176.277 176.094 0.028 0.000 1.020 395 V CA -0.573 61.738 62.300 0.018 0.000 0.850 395 V CB 1.524 33.340 31.823 -0.010 0.000 0.987 395 V HN 0.653 nan 8.190 nan 0.000 0.436 396 R N 3.316 123.850 120.500 0.057 0.000 2.782 396 R HA 0.208 4.547 4.340 -0.001 0.000 0.293 396 R C 1.045 177.346 176.300 0.000 0.000 1.333 396 R CA -0.286 55.827 56.100 0.021 0.000 1.479 396 R CB 0.805 31.115 30.300 0.017 0.000 1.306 396 R HN 0.802 nan 8.270 nan 0.000 0.654 397 Q N 2.017 121.826 119.800 0.015 0.000 2.152 397 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 397 Q C 1.697 177.769 176.000 0.121 0.000 0.985 397 Q CA 2.199 58.016 55.803 0.023 0.000 0.863 397 Q CB 0.327 29.052 28.738 -0.021 0.000 0.904 397 Q HN 0.433 nan 8.270 nan 0.000 0.422 398 E N 0.243 120.486 120.200 0.072 0.000 2.204 398 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 398 E C 1.268 177.852 176.600 -0.026 0.000 0.990 398 E CA 1.212 57.649 56.400 0.061 0.000 0.821 398 E CB -0.310 29.395 29.700 0.009 0.000 0.750 398 E HN 0.558 nan 8.360 nan 0.000 0.477 399 E N 0.852 120.949 120.200 -0.172 0.000 2.347 399 E HA 0.000 4.349 4.350 -0.001 0.000 0.196 399 E C 1.785 178.253 176.600 -0.220 0.000 1.008 399 E CA 0.922 57.080 56.400 -0.403 0.000 0.852 399 E CB -0.021 29.036 29.700 -1.071 0.000 0.783 399 E HN 0.429 nan 8.360 nan 0.000 0.505 400 A N 1.209 124.056 122.820 0.045 0.000 2.169 400 A HA -0.031 4.289 4.320 -0.001 0.000 0.212 400 A C 0.965 178.712 177.584 0.273 0.000 1.153 400 A CA 0.003 52.195 52.037 0.259 0.000 0.756 400 A CB -0.049 19.130 19.000 0.298 0.000 0.813 400 A HN 0.086 nan 8.150 nan 0.000 0.471 401 E N 0.596 120.897 120.200 0.168 0.000 2.415 401 E HA 0.201 4.551 4.350 -0.001 0.000 0.262 401 E C -1.029 175.560 176.600 -0.018 0.000 1.038 401 E CA 0.190 56.567 56.400 -0.038 0.000 0.921 401 E CB 0.425 30.053 29.700 -0.120 0.000 0.950 401 E HN 0.235 nan 8.360 nan 0.000 0.438 402 D N 3.054 123.425 120.400 -0.049 0.000 2.365 402 D HA 0.134 4.773 4.640 -0.001 0.000 0.235 402 D C -2.154 174.132 176.300 -0.024 0.000 1.368 402 D CA -1.857 52.136 54.000 -0.012 0.000 1.001 402 D CB 1.277 42.094 40.800 0.028 0.000 1.364 402 D HN 0.057 nan 8.370 nan 0.000 0.577 403 P HA -0.070 nan 4.420 nan 0.000 0.220 403 P C 1.211 178.510 177.300 -0.002 0.000 1.148 403 P CA 0.608 63.697 63.100 -0.019 0.000 0.803 403 P CB 0.220 31.909 31.700 -0.020 0.000 0.782 404 A N -0.553 122.270 122.820 0.005 0.000 2.076 404 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 404 A C 2.080 179.676 177.584 0.020 0.000 1.160 404 A CA 1.675 53.720 52.037 0.013 0.000 0.653 404 A CB -1.561 17.450 19.000 0.019 0.000 0.801 404 A HN 0.308 nan 8.150 nan 0.000 0.455 405 C N -0.447 118.865 119.300 0.020 0.000 2.906 405 C HA 0.385 4.844 4.460 -0.001 0.000 0.274 405 C C 0.833 175.847 174.990 0.040 0.000 1.257 405 C CA -1.070 57.967 59.018 0.032 0.000 1.695 405 C CB -1.518 26.242 27.740 0.035 0.000 1.958 405 C HN 0.483 nan 8.230 nan 0.000 0.619 406 I N 4.530 125.121 120.570 0.035 0.000 2.741 406 I HA 0.062 4.231 4.170 -0.001 0.000 0.288 406 I C -1.555 174.624 176.117 0.103 0.000 1.192 406 I CA -0.518 60.817 61.300 0.059 0.000 1.426 406 I CB 0.175 38.200 38.000 0.041 0.000 1.367 406 I HN 0.106 nan 8.210 nan 0.000 0.563 407 P HA 0.156 nan 4.420 nan 0.000 0.272 407 P C 0.534 177.992 177.300 0.263 0.000 1.223 407 P CA -0.101 63.139 63.100 0.234 0.000 0.784 407 P CB 1.300 33.204 31.700 0.340 0.000 0.923 408 I N -0.105 120.518 120.570 0.088 0.000 2.585 408 I HA -0.001 4.168 4.170 -0.001 0.000 0.254 408 I C 0.596 176.443 176.117 -0.450 0.000 1.129 408 I CA 0.985 62.144 61.300 -0.235 0.000 1.455 408 I CB -0.162 37.542 38.000 -0.493 0.000 1.111 408 I HN 0.148 nan 8.210 nan 0.000 0.433 409 F N -0.180 119.829 119.950 0.099 0.000 2.495 409 F HA 0.452 4.978 4.527 -0.001 0.000 0.327 409 F C -0.447 175.478 175.800 0.209 0.000 1.103 409 F CA -1.032 56.944 58.000 -0.039 0.000 0.949 409 F CB 1.344 40.321 39.000 -0.038 0.000 1.142 409 F HN -0.023 nan 8.300 nan 0.000 0.457 410 W N 0.693 122.158 121.300 0.275 0.000 3.042 410 W HA 0.800 5.459 4.660 -0.002 0.000 0.342 410 W C -2.293 174.333 176.519 0.179 0.000 1.240 410 W CA -1.534 55.924 57.345 0.188 0.000 1.166 410 W CB 0.266 29.837 29.460 0.185 0.000 1.469 410 W HN 0.263 nan 8.180 nan 0.000 0.579 411 V N 2.755 122.882 119.914 0.354 0.000 2.455 411 V HA 0.122 4.241 4.120 -0.001 0.000 0.273 411 V C 0.426 176.769 176.094 0.414 0.000 1.045 411 V CA 0.246 62.709 62.300 0.272 0.000 0.976 411 V CB 0.802 32.733 31.823 0.179 0.000 0.993 411 V HN 0.808 nan 8.190 nan 0.000 0.475 412 S N 3.667 119.538 115.700 0.286 0.000 2.421 412 S HA 0.185 4.654 4.470 -0.001 0.000 0.224 412 S C 0.506 175.255 174.600 0.250 0.000 1.035 412 S CA 0.573 58.953 58.200 0.300 0.000 0.953 412 S CB 0.145 63.434 63.200 0.148 0.000 0.810 412 S HN 0.753 nan 8.310 nan 0.000 0.497 413 K N 0.245 120.777 120.400 0.221 0.000 2.536 413 K HA 0.431 4.750 4.320 -0.001 0.000 0.269 413 K C -1.660 175.081 176.600 0.235 0.000 0.965 413 K CA -0.836 55.531 56.287 0.134 0.000 0.860 413 K CB 2.318 34.842 32.500 0.039 0.000 1.423 413 K HN 0.317 nan 8.250 nan 0.000 0.438 414 W N -0.416 120.936 121.300 0.086 0.000 3.137 414 W HA 0.678 5.337 4.660 -0.001 0.000 0.324 414 W C -1.848 174.700 176.519 0.048 0.000 1.253 414 W CA -0.935 56.432 57.345 0.036 0.000 1.183 414 W CB 0.365 29.817 29.460 -0.014 0.000 1.424 414 W HN 0.214 nan 8.180 nan 0.000 0.566 415 V N 1.859 121.905 119.914 0.221 0.000 2.612 415 V HA 0.126 4.246 4.120 -0.001 0.000 0.301 415 V C -0.996 175.252 176.094 0.256 0.000 1.059 415 V CA -0.314 62.061 62.300 0.126 0.000 0.886 415 V CB 1.610 33.447 31.823 0.024 0.000 1.007 415 V HN 0.539 nan 8.190 nan 0.000 0.426 416 D N 3.636 124.279 120.400 0.405 0.000 2.428 416 D HA 0.253 4.892 4.640 -0.001 0.000 0.221 416 D C -0.572 176.075 176.300 0.579 0.000 1.123 416 D CA -0.163 54.055 54.000 0.365 0.000 0.869 416 D CB 0.627 41.679 40.800 0.420 0.000 1.032 416 D HN 0.422 nan 8.370 nan 0.000 0.506 417 Y N 1.723 122.228 120.300 0.340 0.000 2.774 417 Y HA 0.097 4.647 4.550 -0.001 0.000 0.305 417 Y C 2.027 178.102 175.900 0.291 0.000 1.067 417 Y CA -0.764 57.531 58.100 0.326 0.000 1.304 417 Y CB -0.338 38.397 38.460 0.458 0.000 1.209 417 Y HN 0.381 nan 8.280 nan 0.000 0.543 418 S N -1.974 113.981 115.700 0.425 0.000 2.447 418 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 418 S C 1.363 176.113 174.600 0.249 0.000 1.006 418 S CA 1.214 59.648 58.200 0.390 0.000 0.957 418 S CB 0.073 63.604 63.200 0.552 0.000 0.773 418 S HN 0.277 nan 8.310 nan 0.000 0.507 419 D N 1.758 122.259 120.400 0.168 0.000 2.144 419 D HA -0.014 4.625 4.640 -0.001 0.000 0.199 419 D C 1.954 178.241 176.300 -0.021 0.000 0.984 419 D CA 1.129 55.164 54.000 0.059 0.000 0.834 419 D CB 0.032 40.835 40.800 0.006 0.000 0.955 419 D HN 0.479 nan 8.370 nan 0.000 0.465 420 K N -1.468 118.866 120.400 -0.109 0.000 2.403 420 K HA 0.090 4.409 4.320 -0.001 0.000 0.199 420 K C 1.325 177.743 176.600 -0.302 0.000 1.199 420 K CA 0.327 56.392 56.287 -0.371 0.000 0.924 420 K CB 0.552 32.536 32.500 -0.859 0.000 1.137 420 K HN 0.179 nan 8.250 nan 0.000 0.510 421 Y N -0.011 120.469 120.300 0.300 0.000 2.817 421 Y HA 0.362 4.911 4.550 -0.001 0.000 0.257 421 Y C 1.279 177.447 175.900 0.448 0.000 1.055 421 Y CA 0.297 58.639 58.100 0.404 0.000 1.319 421 Y CB 0.529 39.289 38.460 0.500 0.000 1.481 421 Y HN 0.155 nan 8.280 nan 0.000 0.471 422 G N -0.314 108.842 108.800 0.594 0.000 2.351 422 G HA2 0.288 4.247 3.960 -0.001 0.000 0.279 422 G HA3 0.288 4.247 3.960 -0.001 0.000 0.279 422 G C -2.322 172.680 174.900 0.169 0.000 1.297 422 G CA -0.884 44.413 45.100 0.330 0.000 0.886 422 G HN 0.085 nan 8.290 nan 0.000 0.493 423 L N 1.418 122.552 121.223 -0.149 0.000 2.298 423 L HA 0.757 5.096 4.340 -0.001 0.000 0.284 423 L C 0.710 177.214 176.870 -0.609 0.000 1.013 423 L CA 0.106 54.697 54.840 -0.415 0.000 0.824 423 L CB 1.145 42.668 42.059 -0.893 0.000 1.221 423 L HN 1.041 nan 8.230 nan 0.000 0.418 424 G N 3.525 111.784 108.800 -0.902 0.000 2.400 424 G HA2 0.518 4.477 3.960 -0.001 0.000 0.301 424 G HA3 0.518 4.477 3.960 -0.001 0.000 0.301 424 G C -1.603 173.120 174.900 -0.296 0.000 1.154 424 G CA -0.242 44.232 45.100 -1.044 0.000 0.852 424 G HN 0.710 nan 8.290 nan 0.000 0.511 425 Y N -1.587 118.529 120.300 -0.306 0.000 2.638 425 Y HA 0.711 5.261 4.550 -0.001 0.000 0.335 425 Y C -0.866 174.980 175.900 -0.091 0.000 1.155 425 Y CA -1.469 56.563 58.100 -0.113 0.000 1.046 425 Y CB 1.504 39.908 38.460 -0.092 0.000 1.303 425 Y HN 0.580 nan 8.280 nan 0.000 0.460 426 Q N 2.427 122.268 119.800 0.068 0.000 2.353 426 Q HA 0.633 4.972 4.340 -0.001 0.000 0.268 426 Q C -1.734 174.337 176.000 0.119 0.000 1.045 426 Q CA -0.826 54.975 55.803 -0.002 0.000 0.811 426 Q CB 1.954 30.686 28.738 -0.012 0.000 1.305 426 Q HN 0.900 nan 8.270 nan 0.000 0.447 427 L N 1.819 123.079 121.223 0.061 0.000 2.431 427 L HA 0.271 4.610 4.340 -0.001 0.000 0.260 427 L C 1.629 178.440 176.870 -0.097 0.000 1.098 427 L CA -0.831 54.026 54.840 0.028 0.000 0.800 427 L CB 0.786 42.876 42.059 0.052 0.000 1.210 427 L HN 0.974 nan 8.230 nan 0.000 0.465 428 C N -2.223 116.882 119.300 -0.325 0.000 2.449 428 C HA -0.069 4.391 4.460 -0.001 0.000 0.283 428 C C 1.578 176.394 174.990 -0.290 0.000 1.453 428 C CA 0.276 58.987 59.018 -0.511 0.000 1.779 428 C CB -1.365 25.478 27.740 -1.495 0.000 1.779 428 C HN 0.916 nan 8.230 nan 0.000 0.546 429 D N 0.198 120.517 120.400 -0.136 0.000 2.328 429 D HA -0.003 4.636 4.640 -0.001 0.000 0.226 429 D C 0.504 176.794 176.300 -0.017 0.000 1.066 429 D CA 0.345 54.319 54.000 -0.044 0.000 0.861 429 D CB -1.401 39.461 40.800 0.102 0.000 0.912 429 D HN 0.702 nan 8.370 nan 0.000 0.521 430 N N -0.711 117.966 118.700 -0.039 0.000 2.909 430 N HA -0.198 4.541 4.740 -0.001 0.000 0.242 430 N C -0.441 175.046 175.510 -0.037 0.000 0.975 430 N CA 0.804 53.834 53.050 -0.033 0.000 0.921 430 N CB -1.414 37.058 38.487 -0.024 0.000 1.112 430 N HN 0.431 nan 8.380 nan 0.000 0.581 431 S N -0.156 115.520 115.700 -0.041 0.000 2.593 431 S HA 0.614 5.083 4.470 -0.001 0.000 0.269 431 S C 0.463 174.966 174.600 -0.162 0.000 1.334 431 S CA -0.216 57.925 58.200 -0.098 0.000 1.015 431 S CB 1.880 64.987 63.200 -0.155 0.000 0.912 431 S HN 0.535 nan 8.310 nan 0.000 0.541 432 V N -1.586 118.187 119.914 -0.235 0.000 3.074 432 V HA 1.039 5.158 4.120 -0.001 0.000 0.314 432 V C 0.179 175.931 176.094 -0.569 0.000 1.117 432 V CA -0.283 61.791 62.300 -0.376 0.000 1.014 432 V CB 1.313 32.979 31.823 -0.261 0.000 1.057 432 V HN 1.329 nan 8.190 nan 0.000 0.438 433 G N 0.098 108.267 108.800 -1.053 0.000 2.690 433 G HA2 0.691 4.651 3.960 -0.001 0.000 0.291 433 G HA3 0.691 4.651 3.960 -0.001 0.000 0.291 433 G C -1.836 172.457 174.900 -1.012 0.000 1.403 433 G CA -0.677 43.816 45.100 -1.012 0.000 0.864 433 G HN 1.215 nan 8.290 nan 0.000 0.480 434 V N 0.651 120.191 119.914 -0.623 0.000 2.760 434 V HA 0.505 4.624 4.120 -0.001 0.000 0.309 434 V C -1.044 174.715 176.094 -0.558 0.000 1.077 434 V CA -0.797 61.047 62.300 -0.761 0.000 0.910 434 V CB 1.852 32.985 31.823 -1.151 0.000 1.008 434 V HN 0.742 nan 8.190 nan 0.000 0.424 435 L N 5.419 126.436 121.223 -0.345 0.000 2.272 435 L HA 0.632 4.972 4.340 -0.001 0.000 0.284 435 L C -0.621 176.151 176.870 -0.164 0.000 1.045 435 L CA 0.067 54.820 54.840 -0.145 0.000 0.842 435 L CB -0.075 42.028 42.059 0.074 0.000 1.224 435 L HN 0.425 nan 8.230 nan 0.000 0.430 436 F N 2.954 122.983 119.950 0.132 0.000 2.440 436 F HA 0.225 4.751 4.527 -0.001 0.000 0.323 436 F C 1.758 177.672 175.800 0.190 0.000 1.192 436 F CA -0.012 58.093 58.000 0.176 0.000 1.252 436 F CB 0.235 39.337 39.000 0.170 0.000 1.214 436 F HN 0.474 nan 8.300 nan 0.000 0.578 437 N N 0.831 119.785 118.700 0.423 0.000 2.443 437 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 437 N C 1.046 176.689 175.510 0.221 0.000 1.037 437 N CA 1.115 54.338 53.050 0.287 0.000 0.896 437 N CB -0.516 38.119 38.487 0.246 0.000 0.959 437 N HN 0.576 nan 8.380 nan 0.000 0.442 438 D N -0.876 119.668 120.400 0.240 0.000 2.339 438 D HA 0.020 4.660 4.640 -0.001 0.000 0.217 438 D C 0.367 176.754 176.300 0.145 0.000 1.050 438 D CA 0.711 54.807 54.000 0.161 0.000 0.856 438 D CB -0.305 40.575 40.800 0.134 0.000 0.922 438 D HN 0.070 nan 8.370 nan 0.000 0.518 439 S N -2.074 113.734 115.700 0.180 0.000 3.244 439 S HA -0.204 4.265 4.470 -0.001 0.000 0.279 439 S C 0.301 174.958 174.600 0.095 0.000 1.293 439 S CA 0.827 59.105 58.200 0.130 0.000 0.990 439 S CB -3.127 60.123 63.200 0.084 0.000 1.202 439 S HN 0.748 nan 8.310 nan 0.000 0.666 440 T N -0.448 114.199 114.554 0.154 0.000 2.927 440 T HA 0.792 5.141 4.350 -0.001 0.000 0.281 440 T C -0.161 174.635 174.700 0.160 0.000 0.998 440 T CA -0.887 61.250 62.100 0.061 0.000 1.019 440 T CB 1.334 70.256 68.868 0.090 0.000 1.061 440 T HN 0.623 nan 8.240 nan 0.000 0.518 441 R N 0.304 120.770 120.500 -0.057 0.000 2.621 441 R HA 0.715 5.054 4.340 -0.001 0.000 0.292 441 R C -1.486 174.856 176.300 0.069 0.000 0.969 441 R CA -0.871 55.211 56.100 -0.030 0.000 0.887 441 R CB 1.764 31.948 30.300 -0.192 0.000 1.180 441 R HN 0.558 nan 8.270 nan 0.000 0.450 442 L N 3.468 124.795 121.223 0.173 0.000 2.385 442 L HA 0.616 4.956 4.340 -0.001 0.000 0.273 442 L C -1.580 175.288 176.870 -0.003 0.000 0.990 442 L CA -0.594 54.386 54.840 0.233 0.000 0.821 442 L CB 1.702 44.042 42.059 0.469 0.000 1.279 442 L HN 0.560 nan 8.230 nan 0.000 0.412 443 I N 5.156 125.700 120.570 -0.042 0.000 2.465 443 I HA 0.448 4.617 4.170 -0.001 0.000 0.291 443 I C -1.077 174.959 176.117 -0.136 0.000 1.014 443 I CA -0.390 60.806 61.300 -0.172 0.000 1.093 443 I CB 1.915 39.767 38.000 -0.247 0.000 1.267 443 I HN 0.471 nan 8.210 nan 0.000 0.431 444 L N 7.777 128.904 121.223 -0.159 0.000 2.280 444 L HA 0.523 4.862 4.340 -0.001 0.000 0.287 444 L C -0.885 175.927 176.870 -0.097 0.000 1.023 444 L CA -0.066 54.743 54.840 -0.053 0.000 0.819 444 L CB 0.256 42.297 42.059 -0.029 0.000 1.212 444 L HN 0.366 nan 8.230 nan 0.000 0.420 445 Y N 2.659 122.967 120.300 0.013 0.000 2.335 445 Y HA 0.033 4.582 4.550 -0.001 0.000 0.348 445 Y C 1.642 177.548 175.900 0.010 0.000 1.280 445 Y CA 0.445 58.558 58.100 0.021 0.000 1.504 445 Y CB 0.473 38.961 38.460 0.047 0.000 1.366 445 Y HN 0.792 nan 8.280 nan 0.000 0.621 446 N N 0.239 119.048 118.700 0.182 0.000 2.550 446 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 446 N C 0.600 176.160 175.510 0.083 0.000 1.110 446 N CA 1.192 54.297 53.050 0.092 0.000 0.912 446 N CB -0.612 37.918 38.487 0.071 0.000 0.968 446 N HN 0.714 nan 8.380 nan 0.000 0.448 447 D N -0.852 119.615 120.400 0.112 0.000 2.348 447 D HA 0.032 4.671 4.640 -0.001 0.000 0.216 447 D C 1.427 177.761 176.300 0.057 0.000 0.970 447 D CA 0.945 54.986 54.000 0.068 0.000 0.889 447 D CB -0.669 40.162 40.800 0.052 0.000 0.912 447 D HN 0.361 nan 8.370 nan 0.000 0.524 448 G N 0.248 109.088 108.800 0.068 0.000 2.176 448 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.253 448 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.253 448 G C 0.754 175.685 174.900 0.051 0.000 0.979 448 G CA 0.556 45.684 45.100 0.045 0.000 0.641 448 G HN 0.517 nan 8.290 nan 0.000 0.530 449 D N -0.523 119.918 120.400 0.069 0.000 2.318 449 D HA 0.230 4.870 4.640 -0.001 0.000 0.294 449 D C 1.019 177.375 176.300 0.093 0.000 1.091 449 D CA 0.809 54.849 54.000 0.065 0.000 0.883 449 D CB 0.344 41.172 40.800 0.048 0.000 1.545 449 D HN 0.238 nan 8.370 nan 0.000 0.513 450 S N 0.911 116.688 115.700 0.128 0.000 2.505 450 S HA 0.417 4.886 4.470 -0.001 0.000 0.276 450 S C 0.049 174.841 174.600 0.321 0.000 1.274 450 S CA -0.280 58.016 58.200 0.161 0.000 1.053 450 S CB 0.834 64.042 63.200 0.013 0.000 0.919 450 S HN 0.165 nan 8.310 nan 0.000 0.490 451 L N 2.859 124.239 121.223 0.262 0.000 2.334 451 L HA 0.567 4.907 4.340 -0.001 0.000 0.272 451 L C 0.123 177.176 176.870 0.305 0.000 1.020 451 L CA -0.566 54.423 54.840 0.250 0.000 0.812 451 L CB 1.421 43.554 42.059 0.123 0.000 1.264 451 L HN 0.552 nan 8.230 nan 0.000 0.439 452 Q N 1.555 121.473 119.800 0.197 0.000 2.337 452 Q HA 0.341 4.680 4.340 -0.001 0.000 0.270 452 Q C -2.019 173.965 176.000 -0.026 0.000 1.043 452 Q CA -0.675 55.102 55.803 -0.043 0.000 0.794 452 Q CB 2.323 31.031 28.738 -0.049 0.000 1.281 452 Q HN 0.520 nan 8.270 nan 0.000 0.446 453 Y N 4.019 124.182 120.300 -0.229 0.000 2.364 453 Y HA 0.535 5.085 4.550 -0.001 0.000 0.340 453 Y C -1.516 174.260 175.900 -0.207 0.000 0.975 453 Y CA -1.149 56.860 58.100 -0.152 0.000 1.089 453 Y CB 1.079 39.485 38.460 -0.089 0.000 1.192 453 Y HN 0.601 nan 8.280 nan 0.000 0.454 454 I N 5.766 125.934 120.570 -0.670 0.000 2.382 454 I HA 0.266 4.435 4.170 -0.001 0.000 0.285 454 I C -0.047 175.627 176.117 -0.739 0.000 1.007 454 I CA -0.624 60.295 61.300 -0.635 0.000 1.142 454 I CB 1.141 38.701 38.000 -0.732 0.000 1.289 454 I HN 0.509 nan 8.210 nan 0.000 0.453 455 E N 4.166 124.031 120.200 -0.558 0.000 2.391 455 E HA 0.143 4.492 4.350 -0.001 0.000 0.255 455 E C 1.036 177.494 176.600 -0.236 0.000 1.187 455 E CA -0.230 55.927 56.400 -0.405 0.000 0.941 455 E CB 0.689 30.275 29.700 -0.189 0.000 1.010 455 E HN 0.381 nan 8.360 nan 0.000 0.458 456 R N 0.895 121.315 120.500 -0.134 0.000 2.355 456 R HA -0.150 4.189 4.340 -0.001 0.000 0.219 456 R C 0.710 176.984 176.300 -0.043 0.000 1.107 456 R CA 1.518 57.581 56.100 -0.062 0.000 1.021 456 R CB 0.151 30.441 30.300 -0.018 0.000 0.852 456 R HN 0.357 nan 8.270 nan 0.000 0.475 457 D N -2.458 117.909 120.400 -0.054 0.000 2.431 457 D HA 0.097 4.737 4.640 -0.001 0.000 0.213 457 D C 0.936 177.220 176.300 -0.028 0.000 1.130 457 D CA 0.596 54.580 54.000 -0.027 0.000 0.834 457 D CB 0.559 41.350 40.800 -0.016 0.000 0.985 457 D HN 0.178 nan 8.370 nan 0.000 0.504 458 G N 0.739 109.501 108.800 -0.063 0.000 2.199 458 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 458 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 458 G C 0.489 175.351 174.900 -0.063 0.000 0.982 458 G CA 0.458 45.529 45.100 -0.049 0.000 0.632 458 G HN 0.751 nan 8.290 nan 0.000 0.529 459 T N -0.382 114.130 114.554 -0.070 0.000 2.884 459 T HA 0.597 4.946 4.350 -0.001 0.000 0.298 459 T C -0.069 174.570 174.700 -0.101 0.000 0.998 459 T CA -0.081 61.991 62.100 -0.048 0.000 1.124 459 T CB 2.105 70.961 68.868 -0.020 0.000 0.931 459 T HN 0.432 nan 8.240 nan 0.000 0.531 460 E N 1.580 121.735 120.200 -0.075 0.000 2.202 460 E HA 0.584 4.933 4.350 -0.001 0.000 0.272 460 E C -0.354 176.174 176.600 -0.119 0.000 0.951 460 E CA -0.992 55.311 56.400 -0.161 0.000 0.813 460 E CB 1.740 31.352 29.700 -0.146 0.000 1.151 460 E HN 0.847 nan 8.360 nan 0.000 0.398 461 S N 1.120 116.696 115.700 -0.207 0.000 2.627 461 S HA 0.599 5.069 4.470 -0.001 0.000 0.283 461 S C -1.338 173.092 174.600 -0.284 0.000 1.127 461 S CA -0.861 57.287 58.200 -0.087 0.000 0.863 461 S CB 0.777 64.010 63.200 0.055 0.000 1.121 461 S HN 0.446 nan 8.310 nan 0.000 0.479 462 Y N 0.013 120.366 120.300 0.088 0.000 2.462 462 Y HA 0.826 5.375 4.550 -0.001 0.000 0.346 462 Y C -0.372 175.565 175.900 0.063 0.000 0.976 462 Y CA -0.831 57.321 58.100 0.087 0.000 1.044 462 Y CB 1.695 40.187 38.460 0.054 0.000 1.230 462 Y HN 0.695 nan 8.280 nan 0.000 0.455 463 L N 0.405 121.744 121.223 0.193 0.000 2.669 463 L HA 0.787 5.126 4.340 -0.001 0.000 0.255 463 L C -0.636 176.296 176.870 0.103 0.000 1.123 463 L CA -0.945 53.962 54.840 0.110 0.000 0.941 463 L CB 2.276 44.367 42.059 0.053 0.000 1.552 463 L HN 0.637 nan 8.230 nan 0.000 0.394 464 T N -3.216 111.379 114.554 0.068 0.000 2.909 464 T HA 0.517 4.866 4.350 -0.001 0.000 0.299 464 T C 0.534 175.261 174.700 0.046 0.000 1.073 464 T CA -0.655 61.484 62.100 0.064 0.000 0.999 464 T CB 1.607 70.508 68.868 0.056 0.000 1.098 464 T HN 0.200 nan 8.240 nan 0.000 0.477 465 V N 1.983 121.921 119.914 0.040 0.000 2.343 465 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 465 V C 3.006 179.123 176.094 0.039 0.000 1.051 465 V CA 2.533 64.838 62.300 0.007 0.000 1.036 465 V CB -1.070 30.756 31.823 0.006 0.000 0.654 465 V HN 1.095 nan 8.190 nan 0.000 0.451 466 S N 0.904 116.652 115.700 0.079 0.000 2.447 466 S HA -0.158 4.311 4.470 -0.001 0.000 0.233 466 S C 1.992 176.693 174.600 0.169 0.000 1.006 466 S CA 1.309 59.589 58.200 0.133 0.000 0.957 466 S CB -0.597 62.651 63.200 0.080 0.000 0.773 466 S HN 0.740 nan 8.310 nan 0.000 0.507 467 S N 0.542 116.313 115.700 0.118 0.000 2.515 467 S HA -0.042 4.427 4.470 -0.001 0.000 0.231 467 S C 0.492 175.199 174.600 0.178 0.000 0.987 467 S CA 0.165 58.428 58.200 0.105 0.000 0.936 467 S CB -1.142 62.096 63.200 0.064 0.000 0.766 467 S HN 0.686 nan 8.310 nan 0.000 0.528 468 H N 1.901 120.967 119.070 -0.006 0.000 2.702 468 H HA -0.060 4.495 4.556 -0.001 0.000 0.328 468 H C -2.561 172.754 175.328 -0.023 0.000 1.111 468 H CA 0.275 56.315 56.048 -0.014 0.000 1.109 468 H CB -1.342 28.412 29.762 -0.012 0.000 1.606 468 H HN 0.490 nan 8.280 nan 0.000 0.399 469 P HA 0.022 nan 4.420 nan 0.000 0.271 469 P C 0.862 178.139 177.300 -0.037 0.000 1.226 469 P CA -0.186 62.905 63.100 -0.015 0.000 0.765 469 P CB 0.632 32.300 31.700 -0.054 0.000 0.835 470 N N 1.457 120.147 118.700 -0.018 0.000 2.244 470 N HA -0.116 4.624 4.740 -0.001 0.000 0.183 470 N C 1.535 177.011 175.510 -0.056 0.000 1.016 470 N CA 1.500 54.537 53.050 -0.022 0.000 0.866 470 N CB -0.411 38.072 38.487 -0.006 0.000 0.980 470 N HN 0.466 nan 8.380 nan 0.000 0.430 471 S N -0.271 115.383 115.700 -0.077 0.000 2.481 471 S HA 0.059 4.528 4.470 -0.001 0.000 0.231 471 S C 1.599 176.099 174.600 -0.168 0.000 0.996 471 S CA 0.509 58.645 58.200 -0.107 0.000 0.942 471 S CB -0.073 63.064 63.200 -0.105 0.000 0.768 471 S HN 0.236 nan 8.310 nan 0.000 0.520 472 L N 0.007 121.117 121.223 -0.189 0.000 3.016 472 L HA 0.349 4.688 4.340 -0.001 0.000 0.267 472 L C 1.626 178.380 176.870 -0.192 0.000 1.182 472 L CA -0.159 54.527 54.840 -0.258 0.000 0.997 472 L CB 0.055 41.910 42.059 -0.339 0.000 1.354 472 L HN 0.176 nan 8.230 nan 0.000 0.569 473 M N 0.060 119.571 119.600 -0.149 0.000 2.149 473 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 473 M C 1.975 178.205 176.300 -0.117 0.000 1.064 473 M CA 1.706 56.923 55.300 -0.137 0.000 1.102 473 M CB -0.774 31.756 32.600 -0.117 0.000 1.369 473 M HN 0.185 nan 8.290 nan 0.000 0.408 474 K N 0.062 120.391 120.400 -0.118 0.000 2.103 474 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 474 K C 2.081 178.609 176.600 -0.120 0.000 1.052 474 K CA 0.990 57.213 56.287 -0.106 0.000 0.945 474 K CB 0.005 32.445 32.500 -0.100 0.000 0.722 474 K HN 0.337 nan 8.250 nan 0.000 0.443 475 K N 0.783 121.065 120.400 -0.197 0.000 2.057 475 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 475 K C 2.077 178.707 176.600 0.050 0.000 1.050 475 K CA 1.018 57.166 56.287 -0.232 0.000 0.935 475 K CB -0.075 32.112 32.500 -0.521 0.000 0.715 475 K HN 0.067 nan 8.250 nan 0.000 0.439 476 I N 0.905 121.463 120.570 -0.019 0.000 2.208 476 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 476 I C 2.134 178.269 176.117 0.030 0.000 1.097 476 I CA 1.344 62.650 61.300 0.011 0.000 1.363 476 I CB -0.520 37.443 38.000 -0.062 0.000 1.051 476 I HN 0.178 nan 8.210 nan 0.000 0.413 477 T N 1.019 115.569 114.554 -0.007 0.000 2.788 477 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 477 T C 1.836 176.565 174.700 0.049 0.000 1.044 477 T CA 1.065 63.167 62.100 0.002 0.000 1.139 477 T CB -0.180 68.666 68.868 -0.036 0.000 0.867 477 T HN 0.083 nan 8.240 nan 0.000 0.454 478 L N 0.900 122.165 121.223 0.071 0.000 2.072 478 L HA 0.179 4.518 4.340 -0.001 0.000 0.205 478 L C 2.170 179.231 176.870 0.319 0.000 1.079 478 L CA 1.252 56.157 54.840 0.109 0.000 0.752 478 L CB -1.092 41.090 42.059 0.204 0.000 0.906 478 L HN 0.264 nan 8.230 nan 0.000 0.436 479 L N -0.790 120.636 121.223 0.339 0.000 2.046 479 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 479 L C 2.490 179.469 176.870 0.182 0.000 1.077 479 L CA 1.533 56.542 54.840 0.282 0.000 0.747 479 L CB -0.245 41.915 42.059 0.169 0.000 0.896 479 L HN 0.226 nan 8.230 nan 0.000 0.432 480 K N -1.229 119.243 120.400 0.120 0.000 2.148 480 K HA -0.231 4.089 4.320 -0.001 0.000 0.204 480 K C 2.010 178.648 176.600 0.062 0.000 1.050 480 K CA 1.666 57.993 56.287 0.066 0.000 0.942 480 K CB -0.354 32.171 32.500 0.041 0.000 0.724 480 K HN 0.368 nan 8.250 nan 0.000 0.446 481 Y N 0.791 121.078 120.300 -0.022 0.000 2.145 481 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 481 Y C 1.808 177.663 175.900 -0.074 0.000 1.145 481 Y CA 1.489 59.537 58.100 -0.086 0.000 1.148 481 Y CB -0.373 37.965 38.460 -0.204 0.000 0.981 481 Y HN -0.109 nan 8.280 nan 0.000 0.507 482 F N 0.465 120.342 119.950 -0.121 0.000 2.095 482 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 482 F C 2.825 178.513 175.800 -0.187 0.000 1.104 482 F CA 2.083 59.952 58.000 -0.219 0.000 1.232 482 F CB -0.725 38.180 39.000 -0.159 0.000 0.987 482 F HN -0.024 nan 8.300 nan 0.000 0.475 483 R N 0.581 121.113 120.500 0.053 0.000 2.083 483 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 483 R C 2.037 178.298 176.300 -0.065 0.000 1.137 483 R CA 1.886 57.973 56.100 -0.021 0.000 0.951 483 R CB -0.411 29.873 30.300 -0.027 0.000 0.851 483 R HN 0.230 nan 8.270 nan 0.000 0.434 484 N N 0.104 118.744 118.700 -0.100 0.000 2.084 484 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 484 N C 1.563 176.963 175.510 -0.183 0.000 1.030 484 N CA 1.374 54.341 53.050 -0.138 0.000 0.849 484 N CB -0.750 37.652 38.487 -0.141 0.000 1.012 484 N HN 0.318 nan 8.380 nan 0.000 0.423 485 Y N 1.479 121.564 120.300 -0.359 0.000 2.128 485 Y HA -0.172 4.378 4.550 -0.001 0.000 0.284 485 Y C 2.407 178.227 175.900 -0.134 0.000 1.154 485 Y CA 1.757 59.686 58.100 -0.284 0.000 1.149 485 Y CB -0.266 37.934 38.460 -0.435 0.000 0.976 485 Y HN -0.009 nan 8.280 nan 0.000 0.505 486 M N -1.227 118.352 119.600 -0.035 0.000 2.117 486 M HA -0.243 4.236 4.480 -0.001 0.000 0.262 486 M C 2.578 178.787 176.300 -0.152 0.000 1.065 486 M CA 1.897 57.149 55.300 -0.079 0.000 1.114 486 M CB -0.529 32.068 32.600 -0.005 0.000 1.361 486 M HN 0.287 nan 8.290 nan 0.000 0.408 487 S N 0.040 115.652 115.700 -0.147 0.000 2.368 487 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 487 S C 1.922 176.405 174.600 -0.195 0.000 1.030 487 S CA 1.475 59.590 58.200 -0.141 0.000 0.999 487 S CB -0.197 62.931 63.200 -0.121 0.000 0.844 487 S HN 0.473 nan 8.310 nan 0.000 0.459 488 E N -0.547 119.473 120.200 -0.300 0.000 2.170 488 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 488 E C 0.865 177.208 176.600 -0.429 0.000 0.981 488 E CA 0.968 57.123 56.400 -0.408 0.000 0.830 488 E CB -0.084 29.261 29.700 -0.591 0.000 0.775 488 E HN 0.771 nan 8.360 nan 0.000 0.470 489 H N -1.319 117.498 119.070 -0.422 0.000 3.233 489 H HA 0.374 4.929 4.556 -0.001 0.000 0.263 489 H C -0.209 174.901 175.328 -0.364 0.000 1.168 489 H CA -0.307 55.458 56.048 -0.473 0.000 1.159 489 H CB 1.244 30.435 29.762 -0.952 0.000 1.593 489 H HN -0.065 nan 8.280 nan 0.000 0.580 490 L N 1.608 122.728 121.223 -0.172 0.000 2.370 490 L HA 0.418 4.758 4.340 -0.001 0.000 0.266 490 L C -0.863 175.957 176.870 -0.083 0.000 1.002 490 L CA -0.863 53.901 54.840 -0.126 0.000 0.818 490 L CB 2.892 44.873 42.059 -0.131 0.000 1.325 490 L HN 0.002 nan 8.230 nan 0.000 0.418 491 L N 1.828 123.015 121.223 -0.060 0.000 2.357 491 L HA 0.406 4.746 4.340 -0.001 0.000 0.273 491 L C 0.222 177.098 176.870 0.009 0.000 1.080 491 L CA -0.687 54.134 54.840 -0.031 0.000 0.803 491 L CB 1.525 43.562 42.059 -0.037 0.000 1.174 491 L HN 0.542 nan 8.230 nan 0.000 0.443 492 K N 0.678 121.101 120.400 0.038 0.000 2.295 492 K HA 0.168 4.488 4.320 -0.001 0.000 0.270 492 K C 0.824 177.519 176.600 0.159 0.000 1.011 492 K CA 0.113 56.462 56.287 0.103 0.000 0.953 492 K CB 1.341 33.903 32.500 0.104 0.000 0.956 492 K HN 0.745 nan 8.250 nan 0.000 0.477 493 A N 2.815 125.792 122.820 0.262 0.000 1.930 493 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 493 A C 1.042 178.823 177.584 0.329 0.000 1.175 493 A CA 1.669 53.879 52.037 0.289 0.000 0.627 493 A CB -0.394 18.823 19.000 0.363 0.000 0.815 493 A HN 0.771 nan 8.150 nan 0.000 0.443 508 L N 6.597 127.805 121.223 -0.025 0.000 2.559 508 L HA 0.194 4.533 4.340 -0.001 0.000 0.274 508 L C -2.025 174.635 176.870 -0.349 0.000 1.205 508 L CA -0.649 53.923 54.840 -0.448 0.000 0.907 508 L CB 0.314 42.249 42.059 -0.206 0.000 1.153 508 L HN 0.212 nan 8.230 nan 0.000 0.490 509 P HA 0.259 nan 4.420 nan 0.000 0.278 509 P C -1.691 175.488 177.300 -0.200 0.000 1.258 509 P CA -0.255 62.640 63.100 -0.342 0.000 0.811 509 P CB 0.860 32.343 31.700 -0.361 0.000 1.063 510 Y N -1.064 119.143 120.300 -0.156 0.000 2.650 510 Y HA 0.627 5.176 4.550 -0.001 0.000 0.331 510 Y C -0.357 175.425 175.900 -0.197 0.000 1.082 510 Y CA -1.976 56.068 58.100 -0.094 0.000 1.171 510 Y CB 0.097 38.523 38.460 -0.057 0.000 1.326 510 Y HN 0.073 nan 8.280 nan 0.000 0.513 511 L N 3.076 124.277 121.223 -0.037 0.000 2.385 511 L HA 0.349 4.689 4.340 -0.001 0.000 0.281 511 L C 1.269 178.146 176.870 0.012 0.000 1.106 511 L CA 0.409 55.078 54.840 -0.284 0.000 0.856 511 L CB 0.298 42.003 42.059 -0.590 0.000 1.186 511 L HN 0.928 nan 8.230 nan 0.000 0.453 512 R N 2.548 122.959 120.500 -0.148 0.000 2.112 512 R HA 0.105 4.445 4.340 -0.001 0.000 0.216 512 R C -0.049 176.291 176.300 0.067 0.000 1.080 512 R CA 0.946 57.019 56.100 -0.045 0.000 0.996 512 R CB 0.403 30.485 30.300 -0.363 0.000 0.902 512 R HN 0.681 nan 8.270 nan 0.000 0.449 513 T N -0.047 114.556 114.554 0.082 0.000 2.942 513 T HA 0.449 4.798 4.350 -0.001 0.000 0.327 513 T C -2.216 172.621 174.700 0.228 0.000 1.360 513 T CA -0.859 61.349 62.100 0.180 0.000 1.055 513 T CB 1.218 70.206 68.868 0.201 0.000 1.261 513 T HN 0.379 nan 8.240 nan 0.000 0.485 514 W N 4.343 125.653 121.300 0.018 0.000 3.118 514 W HA 0.741 5.400 4.660 -0.001 0.000 0.328 514 W C -2.572 173.986 176.519 0.065 0.000 1.239 514 W CA -1.752 55.541 57.345 -0.087 0.000 1.176 514 W CB 0.423 29.782 29.460 -0.169 0.000 1.433 514 W HN 0.785 nan 8.180 nan 0.000 0.562 515 F N 0.319 120.172 119.950 -0.161 0.000 2.741 515 F HA 0.811 5.338 4.527 -0.001 0.000 0.313 515 F C -1.035 174.767 175.800 0.003 0.000 1.153 515 F CA -1.683 56.081 58.000 -0.393 0.000 0.931 515 F CB 1.184 39.985 39.000 -0.332 0.000 1.335 515 F HN 0.533 nan 8.300 nan 0.000 0.460 516 R N 0.180 120.833 120.500 0.255 0.000 2.807 516 R HA 0.847 5.186 4.340 -0.001 0.000 0.276 516 R C -1.132 175.379 176.300 0.352 0.000 0.979 516 R CA -0.493 55.772 56.100 0.275 0.000 0.928 516 R CB 1.903 32.431 30.300 0.379 0.000 1.191 516 R HN 0.959 nan 8.270 nan 0.000 0.471 517 T N -1.805 112.945 114.554 0.327 0.000 2.804 517 T HA 0.352 4.701 4.350 -0.001 0.000 0.272 517 T C 0.953 175.853 174.700 0.334 0.000 0.986 517 T CA -1.112 61.175 62.100 0.313 0.000 0.999 517 T CB 1.577 70.653 68.868 0.347 0.000 1.307 517 T HN 0.637 nan 8.240 nan 0.000 0.586 518 R N 0.405 121.069 120.500 0.273 0.000 2.152 518 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 518 R C 2.371 178.892 176.300 0.368 0.000 1.117 518 R CA 1.570 57.832 56.100 0.269 0.000 0.981 518 R CB -0.332 30.080 30.300 0.187 0.000 0.870 518 R HN 0.767 nan 8.270 nan 0.000 0.451 519 S N -1.341 114.525 115.700 0.276 0.000 2.512 519 S HA 0.423 4.892 4.470 -0.001 0.000 0.216 519 S C 0.436 174.900 174.600 -0.227 0.000 1.006 519 S CA -0.109 58.181 58.200 0.150 0.000 0.915 519 S CB 0.988 64.201 63.200 0.021 0.000 0.824 519 S HN 0.241 nan 8.310 nan 0.000 0.497 520 A N 0.557 123.134 122.820 -0.404 0.000 2.609 520 A HA 0.767 5.086 4.320 -0.001 0.000 0.291 520 A C -1.597 175.532 177.584 -0.759 0.000 1.096 520 A CA -0.790 50.644 52.037 -1.004 0.000 0.684 520 A CB 0.947 19.484 19.000 -0.772 0.000 1.282 520 A HN 0.492 nan 8.150 nan 0.000 0.412 521 I N 0.581 120.665 120.570 -0.810 0.000 2.493 521 I HA 0.673 4.842 4.170 -0.001 0.000 0.298 521 I C -1.640 174.161 176.117 -0.527 0.000 0.998 521 I CA -1.139 59.878 61.300 -0.471 0.000 1.137 521 I CB 1.293 38.950 38.000 -0.572 0.000 1.310 521 I HN 0.485 nan 8.210 nan 0.000 0.445 522 I N 7.823 128.065 120.570 -0.547 0.000 2.389 522 I HA 0.394 4.564 4.170 -0.001 0.000 0.288 522 I C -0.904 174.990 176.117 -0.372 0.000 0.999 522 I CA -0.183 60.767 61.300 -0.584 0.000 1.129 522 I CB 1.622 38.974 38.000 -1.081 0.000 1.288 522 I HN 0.359 nan 8.210 nan 0.000 0.444 523 L N 6.254 127.333 121.223 -0.239 0.000 2.372 523 L HA 0.422 4.762 4.340 -0.001 0.000 0.273 523 L C -0.921 175.920 176.870 -0.049 0.000 0.989 523 L CA -0.724 54.032 54.840 -0.141 0.000 0.841 523 L CB 1.210 43.145 42.059 -0.206 0.000 1.225 523 L HN 0.506 nan 8.230 nan 0.000 0.414 524 H N 4.499 123.503 119.070 -0.110 0.000 2.541 524 H HA 0.565 5.120 4.556 -0.001 0.000 0.316 524 H C -1.136 174.122 175.328 -0.116 0.000 1.043 524 H CA -0.388 55.609 56.048 -0.086 0.000 1.232 524 H CB 0.834 30.572 29.762 -0.040 0.000 1.406 524 H HN 0.437 nan 8.280 nan 0.000 0.469 525 L N 3.384 124.427 121.223 -0.300 0.000 2.360 525 L HA 0.216 4.555 4.340 -0.001 0.000 0.271 525 L C 1.415 177.948 176.870 -0.562 0.000 1.057 525 L CA -0.341 54.254 54.840 -0.408 0.000 0.803 525 L CB 1.629 43.552 42.059 -0.226 0.000 1.207 525 L HN 0.786 nan 8.230 nan 0.000 0.445 526 S N -0.493 114.812 115.700 -0.657 0.000 2.555 526 S HA -0.118 4.351 4.470 -0.001 0.000 0.230 526 S C 1.106 175.507 174.600 -0.332 0.000 0.978 526 S CA 0.726 58.508 58.200 -0.696 0.000 0.934 526 S CB -0.523 61.844 63.200 -1.388 0.000 0.766 526 S HN 0.841 nan 8.310 nan 0.000 0.533 527 N N 1.192 119.753 118.700 -0.231 0.000 2.398 527 N HA 0.227 4.966 4.740 -0.001 0.000 0.188 527 N C 1.241 176.705 175.510 -0.076 0.000 1.122 527 N CA 0.699 53.698 53.050 -0.086 0.000 0.866 527 N CB -0.414 38.041 38.487 -0.054 0.000 0.970 527 N HN 0.568 nan 8.380 nan 0.000 0.462 528 G N -1.102 107.705 108.800 0.012 0.000 2.234 528 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.235 528 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.235 528 G C -0.046 174.915 174.900 0.100 0.000 0.997 528 G CA 0.168 45.327 45.100 0.099 0.000 0.623 528 G HN 0.431 nan 8.290 nan 0.000 0.514 529 S N -0.226 115.502 115.700 0.046 0.000 2.572 529 S HA 0.518 4.987 4.470 -0.001 0.000 0.279 529 S C 0.232 174.911 174.600 0.131 0.000 1.341 529 S CA 0.116 58.359 58.200 0.072 0.000 1.043 529 S CB 2.030 65.275 63.200 0.075 0.000 0.887 529 S HN 0.828 nan 8.310 nan 0.000 0.516 530 V N 3.400 123.365 119.914 0.085 0.000 2.483 530 V HA 0.404 4.523 4.120 -0.001 0.000 0.297 530 V C -0.157 175.945 176.094 0.013 0.000 1.027 530 V CA -0.659 61.673 62.300 0.054 0.000 0.855 530 V CB 1.543 33.367 31.823 0.003 0.000 0.995 530 V HN 0.854 nan 8.190 nan 0.000 0.424 531 Q N 4.595 124.382 119.800 -0.021 0.000 2.282 531 Q HA 0.734 5.073 4.340 -0.001 0.000 0.260 531 Q C -1.488 174.428 176.000 -0.140 0.000 0.964 531 Q CA -0.604 55.175 55.803 -0.041 0.000 0.880 531 Q CB 1.883 30.623 28.738 0.003 0.000 1.286 531 Q HN 0.760 nan 8.270 nan 0.000 0.445 532 I N 3.771 124.239 120.570 -0.169 0.000 2.439 532 I HA 0.352 4.522 4.170 -0.001 0.000 0.285 532 I C -1.053 174.786 176.117 -0.463 0.000 1.021 532 I CA -0.985 60.096 61.300 -0.364 0.000 1.091 532 I CB 1.725 39.505 38.000 -0.366 0.000 1.242 532 I HN 0.539 nan 8.210 nan 0.000 0.439 533 N N 6.163 124.555 118.700 -0.515 0.000 2.424 533 N HA 0.444 5.183 4.740 -0.001 0.000 0.271 533 N C -1.032 174.102 175.510 -0.626 0.000 0.985 533 N CA -0.346 52.492 53.050 -0.352 0.000 0.921 533 N CB 1.264 39.699 38.487 -0.087 0.000 1.149 533 N HN 0.267 nan 8.380 nan 0.000 0.492 534 F N 2.003 121.817 119.950 -0.227 0.000 2.411 534 F HA 0.287 4.813 4.527 -0.001 0.000 0.355 534 F C 1.262 176.925 175.800 -0.228 0.000 1.117 534 F CA -0.725 57.088 58.000 -0.313 0.000 1.139 534 F CB 0.443 39.323 39.000 -0.200 0.000 1.120 534 F HN 0.416 nan 8.300 nan 0.000 0.493 535 F N 0.483 120.477 119.950 0.073 0.000 2.186 535 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 535 F C 2.248 177.967 175.800 -0.136 0.000 1.090 535 F CA 1.131 59.126 58.000 -0.008 0.000 1.307 535 F CB -0.746 38.283 39.000 0.049 0.000 1.019 535 F HN 0.539 nan 8.300 nan 0.000 0.489 536 Q N -0.298 119.567 119.800 0.109 0.000 2.167 536 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 536 Q C 0.804 176.785 176.000 -0.032 0.000 0.970 536 Q CA 1.623 57.446 55.803 0.034 0.000 0.855 536 Q CB -0.150 28.615 28.738 0.045 0.000 0.911 536 Q HN 0.518 nan 8.270 nan 0.000 0.438 537 D N -3.427 116.953 120.400 -0.033 0.000 2.527 537 D HA -0.002 4.637 4.640 -0.001 0.000 0.224 537 D C -0.218 176.140 176.300 0.096 0.000 1.217 537 D CA -0.239 53.773 54.000 0.020 0.000 0.819 537 D CB -0.034 40.783 40.800 0.029 0.000 1.061 537 D HN 0.119 nan 8.370 nan 0.000 0.515 538 H N -0.182 118.961 119.070 0.122 0.000 3.047 538 H HA -0.160 4.395 4.556 -0.001 0.000 0.263 538 H C 0.013 175.375 175.328 0.057 0.000 1.168 538 H CA 1.305 57.418 56.048 0.109 0.000 1.152 538 H CB -2.475 27.336 29.762 0.082 0.000 1.278 538 H HN 0.533 nan 8.280 nan 0.000 0.339 539 T N -0.536 114.096 114.554 0.130 0.000 2.899 539 T HA 0.596 4.945 4.350 -0.001 0.000 0.295 539 T C 0.343 175.142 174.700 0.165 0.000 1.033 539 T CA -0.462 61.659 62.100 0.036 0.000 1.084 539 T CB 2.519 71.393 68.868 0.011 0.000 0.979 539 T HN 0.308 nan 8.240 nan 0.000 0.532 540 K N 1.216 121.621 120.400 0.008 0.000 2.532 540 K HA 0.581 4.901 4.320 -0.001 0.000 0.265 540 K C -1.303 175.339 176.600 0.069 0.000 0.948 540 K CA -0.845 55.467 56.287 0.042 0.000 0.842 540 K CB 2.349 34.792 32.500 -0.095 0.000 1.392 540 K HN 0.489 nan 8.250 nan 0.000 0.436 541 L N 2.940 124.235 121.223 0.120 0.000 2.365 541 L HA 0.577 4.916 4.340 -0.001 0.000 0.273 541 L C -0.823 176.058 176.870 0.019 0.000 1.000 541 L CA -0.918 54.003 54.840 0.135 0.000 0.819 541 L CB 1.600 43.792 42.059 0.222 0.000 1.284 541 L HN 0.471 nan 8.230 nan 0.000 0.418 542 I N 4.314 124.879 120.570 -0.008 0.000 2.382 542 I HA 0.343 4.512 4.170 -0.001 0.000 0.285 542 I C -0.648 175.498 176.117 0.048 0.000 1.007 542 I CA -0.286 61.022 61.300 0.013 0.000 1.142 542 I CB 1.402 39.401 38.000 -0.002 0.000 1.289 542 I HN 0.340 nan 8.210 nan 0.000 0.453 543 L N 6.240 127.496 121.223 0.054 0.000 2.275 543 L HA 0.419 4.758 4.340 -0.001 0.000 0.288 543 L C -0.262 176.639 176.870 0.051 0.000 1.046 543 L CA -0.393 54.479 54.840 0.055 0.000 0.805 543 L CB 1.554 43.640 42.059 0.045 0.000 1.193 543 L HN 0.653 nan 8.230 nan 0.000 0.426 544 C N 6.437 125.766 119.300 0.048 0.000 2.301 544 C HA 0.451 4.910 4.460 -0.001 0.000 0.313 544 C C -0.882 174.117 174.990 0.015 0.000 1.121 544 C CA -1.597 57.440 59.018 0.032 0.000 1.507 544 C CB 0.361 28.130 27.740 0.049 0.000 1.975 544 C HN 0.674 nan 8.230 nan 0.000 0.425 545 P HA -0.090 nan 4.420 nan 0.000 0.221 545 P C 1.561 178.864 177.300 0.005 0.000 1.150 545 P CA 0.876 63.982 63.100 0.010 0.000 0.800 545 P CB 0.272 31.994 31.700 0.036 0.000 0.787 546 L N -0.812 120.379 121.223 -0.055 0.000 2.046 546 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 546 L C 2.488 179.370 176.870 0.019 0.000 1.077 546 L CA 1.809 56.634 54.840 -0.025 0.000 0.747 546 L CB -0.581 41.442 42.059 -0.061 0.000 0.896 546 L HN -0.149 nan 8.230 nan 0.000 0.432 547 M N -1.293 118.320 119.600 0.021 0.000 2.419 547 M HA 0.281 4.760 4.480 -0.001 0.000 0.252 547 M C 0.851 177.177 176.300 0.043 0.000 1.143 547 M CA 0.302 55.623 55.300 0.035 0.000 0.985 547 M CB 0.251 32.873 32.600 0.037 0.000 1.489 547 M HN 0.211 nan 8.290 nan 0.000 0.484 548 A N 1.595 124.440 122.820 0.042 0.000 2.511 548 A HA -0.013 4.306 4.320 -0.001 0.000 0.297 548 A C 0.273 177.891 177.584 0.057 0.000 1.476 548 A CA 0.868 52.934 52.037 0.047 0.000 0.757 548 A CB -1.805 17.222 19.000 0.046 0.000 1.072 548 A HN 0.690 nan 8.150 nan 0.000 0.413 549 A N -0.995 121.861 122.820 0.061 0.000 2.515 549 A HA 0.916 5.235 4.320 -0.001 0.000 0.296 549 A C -0.271 177.364 177.584 0.086 0.000 1.094 549 A CA 0.067 52.151 52.037 0.080 0.000 0.718 549 A CB 1.872 20.913 19.000 0.069 0.000 1.307 549 A HN 1.903 nan 8.150 nan 0.000 0.408 550 V N 0.530 120.516 119.914 0.120 0.000 2.709 550 V HA 0.724 4.843 4.120 -0.001 0.000 0.308 550 V C -0.672 175.507 176.094 0.142 0.000 1.062 550 V CA -0.119 62.256 62.300 0.126 0.000 0.901 550 V CB 2.247 34.149 31.823 0.132 0.000 1.003 550 V HN 0.995 nan 8.190 nan 0.000 0.425 551 T N 6.559 121.157 114.554 0.073 0.000 2.767 551 T HA 0.448 4.798 4.350 -0.001 0.000 0.284 551 T C -1.300 173.418 174.700 0.030 0.000 0.973 551 T CA 0.058 62.158 62.100 0.001 0.000 0.996 551 T CB 0.806 69.605 68.868 -0.115 0.000 0.927 551 T HN 0.589 nan 8.240 nan 0.000 0.456 552 Y N 3.971 124.227 120.300 -0.073 0.000 2.331 552 Y HA 0.577 5.126 4.550 -0.001 0.000 0.338 552 Y C -0.753 175.017 175.900 -0.217 0.000 0.976 552 Y CA -1.776 56.285 58.100 -0.065 0.000 1.137 552 Y CB 0.469 38.994 38.460 0.108 0.000 1.172 552 Y HN 0.546 nan 8.280 nan 0.000 0.478 553 I N 7.130 127.258 120.570 -0.737 0.000 2.330 553 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 553 I C -0.310 175.337 176.117 -0.783 0.000 1.001 553 I CA -0.733 60.123 61.300 -0.740 0.000 1.193 553 I CB 0.743 38.273 38.000 -0.783 0.000 1.345 553 I HN 0.620 nan 8.210 nan 0.000 0.461 554 D N 5.935 125.988 120.400 -0.578 0.000 2.478 554 D HA 0.011 4.651 4.640 -0.001 0.000 0.269 554 D C 1.072 177.257 176.300 -0.193 0.000 1.232 554 D CA -0.420 53.301 54.000 -0.465 0.000 1.059 554 D CB 0.487 41.177 40.800 -0.183 0.000 1.104 554 D HN 0.523 nan 8.370 nan 0.000 0.566 555 E N -0.009 120.146 120.200 -0.076 0.000 2.401 555 E HA -0.212 4.138 4.350 -0.001 0.000 0.199 555 E C 0.520 177.122 176.600 0.004 0.000 1.023 555 E CA 1.034 57.434 56.400 0.000 0.000 0.859 555 E CB -0.470 29.254 29.700 0.041 0.000 0.780 555 E HN 0.614 nan 8.360 nan 0.000 0.523 556 K N 0.529 120.923 120.400 -0.011 0.000 2.372 556 K HA 0.296 4.615 4.320 -0.001 0.000 0.200 556 K C 0.101 176.707 176.600 0.011 0.000 1.022 556 K CA -0.094 56.195 56.287 0.003 0.000 1.125 556 K CB 0.433 32.939 32.500 0.009 0.000 0.855 556 K HN -0.040 nan 8.250 nan 0.000 0.524 557 R N 0.323 120.823 120.500 0.001 0.000 3.892 557 R HA -0.118 4.222 4.340 -0.001 0.000 0.441 557 R C -1.048 175.340 176.300 0.147 0.000 1.052 557 R CA 0.724 56.859 56.100 0.057 0.000 1.190 557 R CB -1.849 28.502 30.300 0.086 0.000 1.808 557 R HN 0.246 nan 8.270 nan 0.000 0.538 558 D N 0.890 121.334 120.400 0.073 0.000 2.401 558 D HA 0.096 4.736 4.640 -0.001 0.000 0.254 558 D C 0.048 176.416 176.300 0.114 0.000 1.192 558 D CA 0.627 54.688 54.000 0.102 0.000 0.885 558 D CB 0.223 41.046 40.800 0.039 0.000 1.147 558 D HN 0.041 nan 8.370 nan 0.000 0.478 559 F N 2.300 122.158 119.950 -0.152 0.000 2.404 559 F HA 0.346 4.873 4.527 -0.001 0.000 0.345 559 F C 1.214 176.922 175.800 -0.152 0.000 1.110 559 F CA -0.589 57.296 58.000 -0.191 0.000 1.130 559 F CB 1.070 39.918 39.000 -0.253 0.000 1.129 559 F HN -0.094 nan 8.300 nan 0.000 0.500 560 R N 1.792 122.272 120.500 -0.033 0.000 2.532 560 R HA 0.425 4.764 4.340 -0.001 0.000 0.297 560 R C -1.244 174.836 176.300 -0.366 0.000 0.984 560 R CA -0.792 55.189 56.100 -0.199 0.000 0.884 560 R CB 2.286 32.465 30.300 -0.200 0.000 1.182 560 R HN 0.478 nan 8.270 nan 0.000 0.442 561 T N 3.005 117.313 114.554 -0.409 0.000 2.797 561 T HA 0.471 4.820 4.350 -0.001 0.000 0.279 561 T C -1.099 173.352 174.700 -0.415 0.000 0.991 561 T CA -0.408 61.518 62.100 -0.291 0.000 0.979 561 T CB 0.552 69.359 68.868 -0.101 0.000 0.943 561 T HN 0.279 nan 8.240 nan 0.000 0.444 562 Y N 1.104 121.426 120.300 0.038 0.000 2.446 562 Y HA 0.510 5.059 4.550 -0.001 0.000 0.345 562 Y C 0.691 176.614 175.900 0.038 0.000 0.984 562 Y CA -1.372 56.749 58.100 0.036 0.000 1.058 562 Y CB 1.246 39.724 38.460 0.029 0.000 1.220 562 Y HN 0.254 nan 8.280 nan 0.000 0.455 563 R N 2.848 123.468 120.500 0.200 0.000 2.340 563 R HA 0.228 4.567 4.340 -0.001 0.000 0.300 563 R C 0.807 177.184 176.300 0.128 0.000 1.069 563 R CA -0.143 56.038 56.100 0.136 0.000 0.984 563 R CB 0.883 31.248 30.300 0.108 0.000 1.003 563 R HN 0.890 nan 8.270 nan 0.000 0.459 564 L N 1.541 122.817 121.223 0.089 0.000 2.046 564 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 564 L C 2.421 179.311 176.870 0.034 0.000 1.077 564 L CA 1.833 56.704 54.840 0.053 0.000 0.747 564 L CB -0.479 41.602 42.059 0.038 0.000 0.896 564 L HN 0.699 nan 8.230 nan 0.000 0.432 565 S N 0.196 115.918 115.700 0.037 0.000 2.400 565 S HA -0.171 4.298 4.470 -0.001 0.000 0.232 565 S C 1.904 176.510 174.600 0.011 0.000 1.025 565 S CA 1.044 59.252 58.200 0.015 0.000 0.993 565 S CB -0.732 62.479 63.200 0.019 0.000 0.808 565 S HN 0.389 nan 8.310 nan 0.000 0.478 566 L N 0.575 121.839 121.223 0.068 0.000 2.156 566 L HA 0.063 4.403 4.340 -0.001 0.000 0.208 566 L C 2.592 179.543 176.870 0.135 0.000 1.095 566 L CA 0.783 55.704 54.840 0.135 0.000 0.770 566 L CB -0.653 41.568 42.059 0.271 0.000 0.914 566 L HN 0.288 nan 8.230 nan 0.000 0.439 567 L N -0.241 121.026 121.223 0.073 0.000 2.083 567 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 567 L C 2.531 179.379 176.870 -0.037 0.000 1.083 567 L CA 1.282 56.121 54.840 -0.002 0.000 0.752 567 L CB -0.469 41.544 42.059 -0.078 0.000 0.899 567 L HN 0.312 nan 8.230 nan 0.000 0.433 568 E N -0.208 119.961 120.200 -0.051 0.000 2.097 568 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 568 E C 2.047 178.574 176.600 -0.120 0.000 1.000 568 E CA 1.675 58.026 56.400 -0.081 0.000 0.804 568 E CB 0.010 29.665 29.700 -0.075 0.000 0.740 568 E HN 0.485 nan 8.360 nan 0.000 0.454 569 E N -0.484 119.602 120.200 -0.189 0.000 2.060 569 E HA -0.108 4.242 4.350 -0.001 0.000 0.189 569 E C 1.347 177.737 176.600 -0.350 0.000 0.974 569 E CA 0.602 56.788 56.400 -0.356 0.000 0.808 569 E CB 0.131 29.461 29.700 -0.618 0.000 0.768 569 E HN 0.262 nan 8.360 nan 0.000 0.453 570 Y N -0.073 120.212 120.300 -0.025 0.000 2.500 570 Y HA 0.294 4.843 4.550 -0.001 0.000 0.270 570 Y C 1.088 176.961 175.900 -0.045 0.000 1.134 570 Y CA 0.473 58.558 58.100 -0.025 0.000 1.293 570 Y CB 0.680 39.135 38.460 -0.008 0.000 1.063 570 Y HN 0.205 nan 8.280 nan 0.000 0.534 571 G N 0.012 108.844 108.800 0.052 0.000 2.782 571 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.228 571 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.228 571 G C -0.419 174.444 174.900 -0.061 0.000 1.372 571 G CA -0.927 44.160 45.100 -0.021 0.000 0.862 571 G HN 0.858 nan 8.290 nan 0.000 0.547 572 C N -2.447 116.790 119.300 -0.105 0.000 3.314 572 C HA 0.827 5.286 4.460 -0.001 0.000 0.344 572 C C 1.145 176.053 174.990 -0.137 0.000 1.461 572 C CA -0.503 58.416 59.018 -0.165 0.000 1.249 572 C CB 0.767 28.333 27.740 -0.291 0.000 1.632 572 C HN 2.387 nan 8.230 nan 0.000 0.452 573 C N 1.386 120.596 119.300 -0.149 0.000 2.700 573 C HA 0.447 4.906 4.460 -0.001 0.000 0.397 573 C C 1.940 176.848 174.990 -0.136 0.000 1.301 573 C CA 0.297 59.245 59.018 -0.116 0.000 2.219 573 C CB -0.302 27.379 27.740 -0.099 0.000 2.699 573 C HN 1.262 nan 8.230 nan 0.000 0.669 574 K N 0.545 120.882 120.400 -0.105 0.000 2.280 574 K HA -0.147 4.172 4.320 -0.001 0.000 0.202 574 K C 1.269 177.784 176.600 -0.143 0.000 1.047 574 K CA 2.018 58.239 56.287 -0.109 0.000 0.942 574 K CB -0.168 32.284 32.500 -0.079 0.000 0.739 574 K HN 0.775 nan 8.250 nan 0.000 0.457 575 E N 1.278 121.383 120.200 -0.158 0.000 2.047 575 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 575 E C 1.830 178.233 176.600 -0.328 0.000 0.987 575 E CA 0.976 57.258 56.400 -0.197 0.000 0.799 575 E CB -0.249 29.375 29.700 -0.127 0.000 0.752 575 E HN 0.227 nan 8.360 nan 0.000 0.449 576 L N 0.429 121.395 121.223 -0.427 0.000 2.046 576 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 576 L C 2.012 178.684 176.870 -0.330 0.000 1.077 576 L CA 2.002 56.509 54.840 -0.554 0.000 0.747 576 L CB -0.793 40.893 42.059 -0.623 0.000 0.896 576 L HN 0.119 nan 8.230 nan 0.000 0.432 577 A N -0.926 121.750 122.820 -0.240 0.000 1.898 577 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 577 A C 2.469 179.979 177.584 -0.124 0.000 1.181 577 A CA 1.956 53.897 52.037 -0.160 0.000 0.620 577 A CB -1.071 17.851 19.000 -0.131 0.000 0.819 577 A HN 0.645 nan 8.150 nan 0.000 0.442 578 S N -0.084 115.534 115.700 -0.136 0.000 2.383 578 S HA -0.161 4.308 4.470 -0.001 0.000 0.227 578 S C 1.976 176.525 174.600 -0.086 0.000 1.026 578 S CA 1.160 59.301 58.200 -0.099 0.000 0.981 578 S CB -0.435 62.696 63.200 -0.115 0.000 0.818 578 S HN 0.590 nan 8.310 nan 0.000 0.472 579 R N 0.821 121.214 120.500 -0.177 0.000 2.092 579 R HA 0.188 4.527 4.340 -0.001 0.000 0.231 579 R C 2.301 178.659 176.300 0.096 0.000 1.119 579 R CA 1.326 57.350 56.100 -0.126 0.000 0.970 579 R CB -0.584 29.544 30.300 -0.288 0.000 0.864 579 R HN 0.404 nan 8.270 nan 0.000 0.440 580 L N 0.083 121.308 121.223 0.002 0.000 2.141 580 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 580 L C 2.478 179.378 176.870 0.050 0.000 1.094 580 L CA 1.221 56.077 54.840 0.028 0.000 0.763 580 L CB -0.286 41.750 42.059 -0.040 0.000 0.908 580 L HN 0.161 nan 8.230 nan 0.000 0.437 581 R N -1.012 119.512 120.500 0.040 0.000 2.073 581 R HA -0.230 4.110 4.340 -0.001 0.000 0.234 581 R C 2.304 178.670 176.300 0.109 0.000 1.134 581 R CA 1.844 57.977 56.100 0.055 0.000 0.952 581 R CB -0.620 29.702 30.300 0.038 0.000 0.850 581 R HN 0.233 nan 8.270 nan 0.000 0.433 582 Y N 1.310 121.642 120.300 0.053 0.000 2.165 582 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 582 Y C 2.322 178.289 175.900 0.112 0.000 1.155 582 Y CA 1.442 59.609 58.100 0.111 0.000 1.164 582 Y CB -0.347 38.244 38.460 0.217 0.000 0.978 582 Y HN 0.098 nan 8.280 nan 0.000 0.513 583 A N 0.486 123.439 122.820 0.221 0.000 1.940 583 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 583 A C 2.409 179.998 177.584 0.008 0.000 1.176 583 A CA 1.769 53.871 52.037 0.108 0.000 0.631 583 A CB -0.755 18.324 19.000 0.131 0.000 0.814 583 A HN 0.471 nan 8.150 nan 0.000 0.446 584 R N -0.415 120.092 120.500 0.010 0.000 2.075 584 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 584 R C 2.073 178.349 176.300 -0.040 0.000 1.126 584 R CA 2.121 58.219 56.100 -0.003 0.000 0.963 584 R CB -0.915 29.396 30.300 0.018 0.000 0.858 584 R HN 0.520 nan 8.270 nan 0.000 0.435 585 T N 1.723 116.226 114.554 -0.086 0.000 2.684 585 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 585 T C 1.925 176.545 174.700 -0.133 0.000 1.036 585 T CA 1.644 63.663 62.100 -0.134 0.000 1.148 585 T CB -0.110 68.624 68.868 -0.223 0.000 0.863 585 T HN 0.150 nan 8.240 nan 0.000 0.436 586 M N 0.816 120.317 119.600 -0.164 0.000 2.117 586 M HA -0.010 4.469 4.480 -0.001 0.000 0.262 586 M C 2.495 178.823 176.300 0.047 0.000 1.065 586 M CA 1.029 56.324 55.300 -0.007 0.000 1.114 586 M CB -1.455 31.098 32.600 -0.079 0.000 1.361 586 M HN 0.137 nan 8.290 nan 0.000 0.408 587 V N 0.352 120.256 119.914 -0.018 0.000 2.548 587 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 587 V C 2.252 178.325 176.094 -0.035 0.000 1.055 587 V CA 1.640 63.921 62.300 -0.031 0.000 1.065 587 V CB -0.669 31.132 31.823 -0.037 0.000 0.681 587 V HN 0.450 nan 8.190 nan 0.000 0.462 588 D N 0.394 120.770 120.400 -0.039 0.000 2.123 588 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 588 D C 2.174 178.435 176.300 -0.066 0.000 0.992 588 D CA 1.391 55.360 54.000 -0.052 0.000 0.833 588 D CB 0.118 40.885 40.800 -0.055 0.000 0.954 588 D HN 0.429 nan 8.370 nan 0.000 0.455 589 K N 0.081 120.436 120.400 -0.074 0.000 2.057 589 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 589 K C 2.448 178.985 176.600 -0.105 0.000 1.049 589 K CA 0.554 56.755 56.287 -0.143 0.000 0.931 589 K CB -0.068 32.275 32.500 -0.262 0.000 0.714 589 K HN 0.194 nan 8.250 nan 0.000 0.440 590 L N 0.894 122.132 121.223 0.025 0.000 2.012 590 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 590 L C 2.405 179.251 176.870 -0.040 0.000 1.073 590 L CA 1.228 56.092 54.840 0.040 0.000 0.748 590 L CB -0.423 41.631 42.059 -0.008 0.000 0.891 590 L HN 0.197 nan 8.230 nan 0.000 0.431 591 L N -0.567 120.620 121.223 -0.061 0.000 2.046 591 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 591 L C 2.874 179.711 176.870 -0.055 0.000 1.077 591 L CA 1.689 56.493 54.840 -0.059 0.000 0.747 591 L CB -0.407 41.617 42.059 -0.057 0.000 0.896 591 L HN 0.425 nan 8.230 nan 0.000 0.432 592 S N -1.136 114.523 115.700 -0.069 0.000 2.387 592 S HA -0.060 4.409 4.470 -0.001 0.000 0.226 592 S C 1.302 175.855 174.600 -0.079 0.000 1.026 592 S CA 0.339 58.495 58.200 -0.073 0.000 0.972 592 S CB -0.548 62.602 63.200 -0.084 0.000 0.814 592 S HN 0.487 nan 8.310 nan 0.000 0.477 593 S N 0.000 115.642 115.700 -0.097 0.000 2.498 593 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 593 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 593 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517