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 1u17_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKcTKNALAQ TGFNKDKYFN GDVWYVTDYL DLEPDDVPKR YcAALAAGTA DATA SEQUENCE SGKLKEALYC YDPKTQDTFY DVSELQEESP GKYTANFKKV EKNGNVKVDV DATA SEQUENCE TSGNYYTFTV MYADDSSALI HTcLHKGNKD LGDLYAVLNR NKDTNAGDKV DATA SEQUENCE KGAVTAASLK FSDFISTKDN KcEYDNVSLK SLLTK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 0.497 120.907 120.400 0.017 0.000 2.485 2 K HA 0.379 4.699 4.320 0.001 0.000 0.277 2 K C -0.362 176.270 176.600 0.052 0.000 0.990 2 K CA 0.172 56.482 56.287 0.038 0.000 0.994 2 K CB 0.603 33.130 32.500 0.045 0.000 0.906 2 K HN 0.539 nan 8.250 nan 0.000 0.488 3 c N 2.151 120.797 118.600 0.076 0.000 2.563 3 c HA 0.233 4.804 4.570 0.001 0.000 0.358 3 c C 0.849 174.995 174.090 0.093 0.000 1.336 3 c CA -0.664 55.726 56.329 0.100 0.000 2.454 3 c CB 0.599 43.194 42.510 0.141 0.000 2.448 3 c HN 0.868 nan 8.230 nan 0.000 0.670 4 T N 0.721 115.332 114.554 0.095 0.000 2.899 4 T HA 0.172 4.522 4.350 0.001 0.000 0.295 4 T C 0.545 175.256 174.700 0.019 0.000 1.033 4 T CA 0.125 62.246 62.100 0.035 0.000 1.084 4 T CB 0.382 69.247 68.868 -0.005 0.000 0.979 4 T HN 0.671 nan 8.240 nan 0.000 0.532 5 K N 2.428 122.828 120.400 -0.000 0.000 2.469 5 K HA 0.240 4.560 4.320 0.001 0.000 0.204 5 K C 0.527 177.104 176.600 -0.037 0.000 1.047 5 K CA -0.013 56.274 56.287 -0.000 0.000 1.072 5 K CB 0.016 32.534 32.500 0.031 0.000 0.863 5 K HN 0.629 nan 8.250 nan 0.000 0.530 6 N N 0.521 119.185 118.700 -0.060 0.000 2.370 6 N HA 0.056 4.797 4.740 0.001 0.000 0.198 6 N C -0.072 175.408 175.510 -0.050 0.000 1.156 6 N CA -0.050 52.975 53.050 -0.041 0.000 0.839 6 N CB 0.613 39.090 38.487 -0.017 0.000 0.989 6 N HN 0.055 nan 8.380 nan 0.000 0.468 7 A N 0.782 123.543 122.820 -0.097 0.000 2.354 7 A HA 0.325 4.646 4.320 0.001 0.000 0.281 7 A C -0.103 177.466 177.584 -0.024 0.000 1.174 7 A CA -0.332 51.665 52.037 -0.067 0.000 0.828 7 A CB 0.115 19.014 19.000 -0.167 0.000 1.099 7 A HN 0.241 nan 8.150 nan 0.000 0.516 8 L N 2.654 123.880 121.223 0.005 0.000 2.292 8 L HA 0.475 4.815 4.340 0.001 0.000 0.284 8 L C 0.940 177.802 176.870 -0.013 0.000 1.065 8 L CA -0.430 54.406 54.840 -0.006 0.000 0.806 8 L CB 1.378 43.444 42.059 0.012 0.000 1.175 8 L HN 0.831 nan 8.230 nan 0.000 0.431 9 A N 3.579 126.362 122.820 -0.062 0.000 2.386 9 A HA 0.142 4.462 4.320 0.001 0.000 0.248 9 A C 0.088 177.651 177.584 -0.036 0.000 1.082 9 A CA -0.224 51.745 52.037 -0.113 0.000 0.789 9 A CB 0.343 19.220 19.000 -0.204 0.000 1.025 9 A HN 0.780 nan 8.150 nan 0.000 0.490 10 Q N 0.739 120.526 119.800 -0.022 0.000 2.286 10 Q HA 0.066 4.406 4.340 0.001 0.000 0.290 10 Q C -0.352 175.715 176.000 0.111 0.000 1.049 10 Q CA 0.352 56.209 55.803 0.090 0.000 0.923 10 Q CB 0.230 29.062 28.738 0.157 0.000 1.183 10 Q HN 0.715 nan 8.270 nan 0.000 0.383 11 T N 3.449 118.065 114.554 0.103 0.000 2.867 11 T HA 0.212 4.562 4.350 0.001 0.000 0.297 11 T C 0.843 175.613 174.700 0.117 0.000 0.989 11 T CA 0.867 63.025 62.100 0.095 0.000 1.159 11 T CB 0.252 69.166 68.868 0.077 0.000 0.928 11 T HN 0.936 nan 8.240 nan 0.000 0.538 12 G N 3.325 112.195 108.800 0.117 0.000 2.160 12 G HA2 -0.267 3.694 3.960 0.001 0.000 0.251 12 G HA3 -0.267 3.694 3.960 0.001 0.000 0.251 12 G C 0.108 175.091 174.900 0.138 0.000 1.008 12 G CA -0.245 44.919 45.100 0.107 0.000 0.724 12 G HN 0.801 nan 8.290 nan 0.000 0.514 13 F N 1.226 121.193 119.950 0.028 0.000 2.604 13 F HA 0.228 4.755 4.527 0.001 0.000 0.390 13 F C 0.566 176.409 175.800 0.071 0.000 1.053 13 F CA -0.195 57.826 58.000 0.035 0.000 1.256 13 F CB 0.525 39.549 39.000 0.040 0.000 0.996 13 F HN 0.164 nan 8.300 nan 0.000 0.564 14 N N 6.086 124.406 118.700 -0.633 0.000 2.678 14 N HA 0.048 4.788 4.740 0.001 0.000 0.231 14 N C 0.887 175.918 175.510 -0.797 0.000 1.038 14 N CA -0.201 52.544 53.050 -0.508 0.000 0.932 14 N CB 0.687 39.036 38.487 -0.230 0.000 1.176 14 N HN 0.843 nan 8.380 nan 0.000 0.511 15 K N 2.426 122.469 120.400 -0.595 0.000 2.152 15 K HA -0.123 4.197 4.320 0.001 0.000 0.206 15 K C 0.272 176.983 176.600 0.184 0.000 1.048 15 K CA 1.300 57.551 56.287 -0.060 0.000 0.933 15 K CB 0.159 32.861 32.500 0.336 0.000 0.721 15 K HN 0.267 nan 8.250 nan 0.000 0.447 16 D N 1.302 121.736 120.400 0.056 0.000 2.144 16 D HA -0.113 4.528 4.640 0.001 0.000 0.200 16 D C 1.696 178.039 176.300 0.071 0.000 0.978 16 D CA 1.141 55.191 54.000 0.084 0.000 0.833 16 D CB 0.027 40.847 40.800 0.033 0.000 0.961 16 D HN 0.371 nan 8.370 nan 0.000 0.470 17 K N -0.358 120.054 120.400 0.020 0.000 2.097 17 K HA -0.136 4.184 4.320 0.001 0.000 0.205 17 K C 2.096 178.745 176.600 0.082 0.000 1.050 17 K CA 0.599 56.900 56.287 0.023 0.000 0.938 17 K CB -0.051 32.453 32.500 0.008 0.000 0.718 17 K HN 0.176 nan 8.250 nan 0.000 0.442 18 Y N -0.063 120.252 120.300 0.026 0.000 2.231 18 Y HA -0.037 4.514 4.550 0.001 0.000 0.294 18 Y C 0.649 176.541 175.900 -0.014 0.000 1.120 18 Y CA 1.032 59.200 58.100 0.114 0.000 1.141 18 Y CB 0.256 38.760 38.460 0.073 0.000 1.022 18 Y HN -0.158 nan 8.280 nan 0.000 0.523 19 F N 2.199 122.325 119.950 0.293 0.000 2.871 19 F HA 0.152 4.679 4.527 0.001 0.000 0.317 19 F C 0.817 176.643 175.800 0.043 0.000 1.193 19 F CA -0.380 57.723 58.000 0.171 0.000 1.311 19 F CB -0.611 38.510 39.000 0.202 0.000 1.380 19 F HN 0.237 nan 8.300 nan 0.000 0.557 20 N N -0.176 118.553 118.700 0.048 0.000 2.230 20 N HA 0.161 4.901 4.740 0.001 0.000 0.202 20 N C 1.465 176.946 175.510 -0.050 0.000 1.119 20 N CA 0.580 53.624 53.050 -0.010 0.000 0.851 20 N CB 0.396 38.836 38.487 -0.077 0.000 0.990 20 N HN 0.415 nan 8.380 nan 0.000 0.497 21 G N -0.473 108.303 108.800 -0.041 0.000 2.176 21 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 21 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 21 G C -0.467 174.356 174.900 -0.130 0.000 0.979 21 G CA 0.314 45.383 45.100 -0.052 0.000 0.641 21 G HN 0.468 nan 8.290 nan 0.000 0.530 22 D N -0.464 119.796 120.400 -0.233 0.000 2.432 22 D HA 0.577 5.218 4.640 0.001 0.000 0.258 22 D C 0.700 176.754 176.300 -0.410 0.000 1.146 22 D CA -0.356 53.453 54.000 -0.318 0.000 1.015 22 D CB 1.474 42.042 40.800 -0.387 0.000 1.107 22 D HN 0.110 nan 8.370 nan 0.000 0.529 23 V N 0.764 120.407 119.914 -0.452 0.000 2.546 23 V HA 0.193 4.314 4.120 0.001 0.000 0.284 23 V C -0.509 175.178 176.094 -0.678 0.000 1.050 23 V CA -0.438 61.546 62.300 -0.527 0.000 0.981 23 V CB 0.768 32.221 31.823 -0.617 0.000 0.990 23 V HN 0.390 nan 8.190 nan 0.000 0.474 24 W N 3.611 124.628 121.300 -0.470 0.000 2.429 24 W HA 0.565 5.226 4.660 0.001 0.000 0.314 24 W C -0.599 175.658 176.519 -0.437 0.000 1.062 24 W CA -0.534 56.585 57.345 -0.377 0.000 1.211 24 W CB 0.984 30.282 29.460 -0.270 0.000 1.305 24 W HN 0.482 nan 8.180 nan 0.000 0.476 25 Y N 2.053 122.425 120.300 0.121 0.000 2.308 25 Y HA 0.386 4.936 4.550 0.001 0.000 0.329 25 Y C 0.479 176.451 175.900 0.119 0.000 1.111 25 Y CA -1.037 57.064 58.100 0.002 0.000 1.179 25 Y CB 0.677 39.048 38.460 -0.149 0.000 1.201 25 Y HN -0.027 nan 8.280 nan 0.000 0.483 26 V N 2.980 123.052 119.914 0.264 0.000 2.508 26 V HA 0.030 4.151 4.120 0.001 0.000 0.281 26 V C 0.815 177.080 176.094 0.285 0.000 1.041 26 V CA 0.514 62.957 62.300 0.239 0.000 1.016 26 V CB 0.841 32.766 31.823 0.171 0.000 0.984 26 V HN 1.084 nan 8.190 nan 0.000 0.478 27 T N -0.333 114.390 114.554 0.281 0.000 3.000 27 T HA 0.225 4.575 4.350 0.001 0.000 0.248 27 T C 0.279 175.160 174.700 0.302 0.000 1.034 27 T CA 0.036 62.296 62.100 0.267 0.000 1.060 27 T CB 0.397 69.400 68.868 0.225 0.000 0.983 27 T HN 0.627 nan 8.240 nan 0.000 0.482 28 D N 0.300 120.919 120.400 0.365 0.000 2.753 28 D HA 0.450 5.090 4.640 0.001 0.000 0.224 28 D C -1.750 174.904 176.300 0.589 0.000 1.213 28 D CA -0.502 53.746 54.000 0.414 0.000 0.833 28 D CB 2.634 43.656 40.800 0.368 0.000 1.607 28 D HN 0.420 nan 8.370 nan 0.000 0.463 29 Y N -0.924 119.583 120.300 0.345 0.000 2.609 29 Y HA 0.691 5.242 4.550 0.001 0.000 0.336 29 Y C -2.210 173.563 175.900 -0.211 0.000 1.129 29 Y CA -1.367 56.847 58.100 0.190 0.000 1.040 29 Y CB 1.204 39.720 38.460 0.092 0.000 1.310 29 Y HN 0.232 nan 8.280 nan 0.000 0.460 30 L N 3.477 124.374 121.223 -0.544 0.000 2.415 30 L HA 0.514 4.855 4.340 0.001 0.000 0.268 30 L C -1.487 175.287 176.870 -0.161 0.000 0.984 30 L CA -0.363 54.056 54.840 -0.702 0.000 0.853 30 L CB 1.191 42.523 42.059 -1.212 0.000 1.215 30 L HN 0.820 nan 8.230 nan 0.000 0.419 31 D N 4.174 124.521 120.400 -0.089 0.000 2.280 31 D HA 0.234 4.875 4.640 0.001 0.000 0.243 31 D C 0.934 177.231 176.300 -0.004 0.000 1.129 31 D CA -0.071 53.953 54.000 0.040 0.000 0.848 31 D CB 1.422 42.302 40.800 0.133 0.000 1.107 31 D HN 0.654 nan 8.370 nan 0.000 0.471 32 L N 2.430 123.667 121.223 0.023 0.000 2.341 32 L HA 0.044 4.385 4.340 0.001 0.000 0.214 32 L C 0.738 177.617 176.870 0.016 0.000 1.115 32 L CA 0.677 55.536 54.840 0.031 0.000 0.820 32 L CB 0.164 42.268 42.059 0.075 0.000 0.944 32 L HN 0.317 nan 8.230 nan 0.000 0.452 33 E N 0.180 120.387 120.200 0.012 0.000 2.751 33 E HA 0.228 4.579 4.350 0.001 0.000 0.219 33 E C -2.257 174.348 176.600 0.008 0.000 1.060 33 E CA -1.974 54.430 56.400 0.006 0.000 0.893 33 E CB 0.745 30.446 29.700 0.002 0.000 1.300 33 E HN 0.030 nan 8.360 nan 0.000 0.433 34 P HA 0.007 nan 4.420 nan 0.000 0.271 34 P C -0.319 176.993 177.300 0.019 0.000 1.233 34 P CA -0.108 63.004 63.100 0.020 0.000 0.789 34 P CB 0.699 32.400 31.700 0.002 0.000 0.951 35 D N 0.442 120.862 120.400 0.033 0.000 2.354 35 D HA 0.004 4.644 4.640 0.001 0.000 0.247 35 D C 0.751 177.059 176.300 0.015 0.000 1.138 35 D CA -0.096 53.919 54.000 0.025 0.000 0.958 35 D CB 0.780 41.604 40.800 0.039 0.000 1.144 35 D HN 0.334 nan 8.370 nan 0.000 0.458 36 D N -0.288 120.117 120.400 0.008 0.000 2.084 36 D HA -0.096 4.545 4.640 0.001 0.000 0.196 36 D C 0.591 176.891 176.300 0.001 0.000 0.985 36 D CA 1.105 55.106 54.000 0.002 0.000 0.826 36 D CB 0.234 41.033 40.800 -0.002 0.000 0.978 36 D HN 0.186 nan 8.370 nan 0.000 0.456 37 V N 0.637 120.553 119.914 0.003 0.000 2.239 37 V HA 0.394 4.514 4.120 0.001 0.000 0.267 37 V C -2.511 173.588 176.094 0.008 0.000 1.056 37 V CA -1.736 60.564 62.300 -0.001 0.000 0.830 37 V CB 0.407 32.225 31.823 -0.009 0.000 1.090 37 V HN -0.051 nan 8.190 nan 0.000 0.459 38 P HA 0.277 nan 4.420 nan 0.000 0.270 38 P C -0.320 176.999 177.300 0.032 0.000 1.242 38 P CA 0.013 63.142 63.100 0.049 0.000 0.768 38 P CB 1.048 32.782 31.700 0.056 0.000 0.820 39 K N 3.101 123.523 120.400 0.036 0.000 2.185 39 K HA 0.230 4.551 4.320 0.001 0.000 0.271 39 K C 0.386 176.901 176.600 -0.141 0.000 1.013 39 K CA -0.623 55.598 56.287 -0.110 0.000 0.943 39 K CB 0.669 33.034 32.500 -0.224 0.000 0.998 39 K HN 0.289 nan 8.250 nan 0.000 0.468 40 R N 3.074 123.414 120.500 -0.266 0.000 2.221 40 R HA 0.233 4.573 4.340 0.001 0.000 0.327 40 R C -0.875 175.191 176.300 -0.389 0.000 1.033 40 R CA -0.160 55.837 56.100 -0.172 0.000 0.887 40 R CB 0.328 30.574 30.300 -0.090 0.000 1.057 40 R HN 0.550 nan 8.270 nan 0.000 0.455 41 Y N 0.013 120.285 120.300 -0.047 0.000 2.630 41 Y HA 0.431 4.981 4.550 0.001 0.000 0.337 41 Y C 0.179 176.051 175.900 -0.047 0.000 1.051 41 Y CA -0.646 57.393 58.100 -0.102 0.000 1.121 41 Y CB 1.970 40.328 38.460 -0.171 0.000 1.299 41 Y HN 0.421 nan 8.280 nan 0.000 0.498 42 c N 1.482 120.181 118.600 0.164 0.000 2.614 42 c HA 0.979 5.549 4.570 0.001 0.000 0.320 42 c C -0.372 173.776 174.090 0.097 0.000 1.200 42 c CA -0.766 55.661 56.329 0.163 0.000 1.700 42 c CB 0.800 43.390 42.510 0.133 0.000 2.275 42 c HN 0.828 nan 8.230 nan 0.000 0.492 43 A N 1.145 124.095 122.820 0.217 0.000 2.574 43 A HA 1.006 5.327 4.320 0.001 0.000 0.297 43 A C -1.052 176.705 177.584 0.287 0.000 1.062 43 A CA 0.017 52.118 52.037 0.106 0.000 0.686 43 A CB 1.345 20.284 19.000 -0.102 0.000 1.285 43 A HN 1.956 nan 8.150 nan 0.000 0.403 44 A N 0.359 123.313 122.820 0.223 0.000 2.612 44 A HA 0.880 5.200 4.320 0.001 0.000 0.293 44 A C -1.458 176.142 177.584 0.027 0.000 1.075 44 A CA -0.174 51.927 52.037 0.107 0.000 0.680 44 A CB 1.060 20.091 19.000 0.052 0.000 1.279 44 A HN 2.332 nan 8.150 nan 0.000 0.411 45 L N -2.277 118.922 121.223 -0.040 0.000 2.469 45 L HA 1.048 5.388 4.340 0.001 0.000 0.256 45 L C -0.359 176.486 176.870 -0.042 0.000 1.006 45 L CA -0.683 54.145 54.840 -0.019 0.000 0.832 45 L CB 1.648 43.692 42.059 -0.025 0.000 1.421 45 L HN 1.536 nan 8.230 nan 0.000 0.410 46 A N 0.707 123.518 122.820 -0.016 0.000 2.355 46 A HA 1.015 5.335 4.320 0.001 0.000 0.317 46 A C -0.632 176.973 177.584 0.035 0.000 1.094 46 A CA -0.056 51.952 52.037 -0.048 0.000 0.764 46 A CB 1.519 20.484 19.000 -0.059 0.000 1.230 46 A HN 1.523 nan 8.150 nan 0.000 0.448 47 A N 1.186 124.022 122.820 0.026 0.000 2.356 47 A HA 0.940 5.261 4.320 0.001 0.000 0.310 47 A C 0.152 177.871 177.584 0.224 0.000 1.075 47 A CA 0.106 52.243 52.037 0.167 0.000 0.746 47 A CB 1.381 20.381 19.000 0.000 0.000 1.221 47 A HN 2.250 nan 8.150 nan 0.000 0.443 48 G N -0.311 108.707 108.800 0.365 0.000 2.664 48 G HA2 0.630 4.591 3.960 0.001 0.000 0.303 48 G HA3 0.630 4.591 3.960 0.001 0.000 0.303 48 G C -1.107 173.915 174.900 0.202 0.000 1.243 48 G CA -0.206 45.046 45.100 0.254 0.000 0.826 48 G HN 0.820 nan 8.290 nan 0.000 0.498 49 T N 0.043 114.659 114.554 0.104 0.000 2.861 49 T HA 0.763 5.113 4.350 0.001 0.000 0.287 49 T C -0.556 174.166 174.700 0.036 0.000 1.003 49 T CA 0.274 62.400 62.100 0.042 0.000 0.977 49 T CB 1.499 70.378 68.868 0.018 0.000 0.996 49 T HN 1.432 nan 8.240 nan 0.000 0.448 50 A N 1.461 124.296 122.820 0.027 0.000 2.486 50 A HA 0.779 5.100 4.320 0.001 0.000 0.300 50 A C 0.520 178.113 177.584 0.015 0.000 1.048 50 A CA -0.426 51.625 52.037 0.023 0.000 0.696 50 A CB 1.359 20.378 19.000 0.031 0.000 1.278 50 A HN 1.262 nan 8.150 nan 0.000 0.405 51 S N 0.626 116.333 115.700 0.012 0.000 3.473 51 S HA -0.087 4.383 4.470 0.001 0.000 0.339 51 S C 1.577 176.179 174.600 0.004 0.000 1.148 51 S CA 2.142 60.347 58.200 0.008 0.000 0.969 51 S CB -1.373 61.834 63.200 0.011 0.000 0.936 51 S HN 3.051 nan 8.310 nan 0.000 0.530 52 G N -0.669 108.131 108.800 0.001 0.000 2.155 52 G HA2 -0.300 3.661 3.960 0.001 0.000 0.257 52 G HA3 -0.300 3.661 3.960 0.001 0.000 0.257 52 G C -0.179 174.713 174.900 -0.014 0.000 0.983 52 G CA 0.933 46.030 45.100 -0.005 0.000 0.676 52 G HN 0.810 nan 8.290 nan 0.000 0.528 53 K N -0.456 119.936 120.400 -0.013 0.000 2.203 53 K HA 0.711 5.031 4.320 0.001 0.000 0.251 53 K C 0.638 177.210 176.600 -0.047 0.000 0.944 53 K CA -0.932 55.341 56.287 -0.024 0.000 0.829 53 K CB 1.689 34.185 32.500 -0.005 0.000 1.125 53 K HN 0.129 nan 8.250 nan 0.000 0.430 54 L N 3.135 124.292 121.223 -0.110 0.000 2.453 54 L HA 0.143 4.483 4.340 0.001 0.000 0.272 54 L C 0.129 176.977 176.870 -0.037 0.000 1.182 54 L CA 0.363 55.078 54.840 -0.208 0.000 0.858 54 L CB 0.149 41.915 42.059 -0.488 0.000 1.120 54 L HN 0.383 nan 8.230 nan 0.000 0.474 55 K N 3.423 123.869 120.400 0.076 0.000 2.469 55 K HA 0.552 4.872 4.320 0.001 0.000 0.254 55 K C -1.247 175.504 176.600 0.253 0.000 0.939 55 K CA -0.747 55.628 56.287 0.147 0.000 0.812 55 K CB 2.755 35.323 32.500 0.113 0.000 1.301 55 K HN 0.453 nan 8.250 nan 0.000 0.433 56 E N 0.544 120.891 120.200 0.245 0.000 2.275 56 E HA 0.572 4.923 4.350 0.001 0.000 0.270 56 E C -1.640 175.081 176.600 0.201 0.000 0.882 56 E CA -0.641 55.906 56.400 0.245 0.000 0.758 56 E CB 2.045 31.921 29.700 0.294 0.000 1.195 56 E HN 0.672 nan 8.360 nan 0.000 0.419 57 A N 3.910 126.821 122.820 0.152 0.000 2.318 57 A HA 0.653 4.973 4.320 0.001 0.000 0.324 57 A C -1.499 176.153 177.584 0.113 0.000 1.170 57 A CA -0.578 51.547 52.037 0.148 0.000 0.810 57 A CB 0.599 19.677 19.000 0.130 0.000 1.198 57 A HN 0.410 nan 8.150 nan 0.000 0.484 58 L N 1.603 122.892 121.223 0.110 0.000 2.342 58 L HA 0.589 4.929 4.340 0.001 0.000 0.271 58 L C -0.718 176.155 176.870 0.005 0.000 1.008 58 L CA -0.637 54.206 54.840 0.006 0.000 0.818 58 L CB 1.341 43.345 42.059 -0.092 0.000 1.296 58 L HN 0.714 nan 8.230 nan 0.000 0.427 59 Y N 2.117 122.267 120.300 -0.249 0.000 2.386 59 Y HA 0.568 5.119 4.550 0.001 0.000 0.334 59 Y C -1.084 174.532 175.900 -0.472 0.000 1.002 59 Y CA -0.870 56.981 58.100 -0.414 0.000 1.068 59 Y CB 1.695 40.017 38.460 -0.231 0.000 1.203 59 Y HN 0.696 nan 8.280 nan 0.000 0.443 60 C N 7.371 125.879 119.300 -1.319 0.000 2.498 60 C HA 0.714 5.175 4.460 0.001 0.000 0.316 60 C C -1.913 172.442 174.990 -1.059 0.000 1.209 60 C CA -0.576 57.744 59.018 -1.163 0.000 1.518 60 C CB 0.140 26.954 27.740 -1.543 0.000 2.147 60 C HN 0.853 nan 8.230 nan 0.000 0.483 61 Y N 4.264 124.134 120.300 -0.716 0.000 2.406 61 Y HA 0.533 5.083 4.550 0.001 0.000 0.340 61 Y C -0.740 175.115 175.900 -0.074 0.000 0.975 61 Y CA -0.371 57.470 58.100 -0.431 0.000 1.056 61 Y CB 1.147 39.365 38.460 -0.402 0.000 1.210 61 Y HN 0.728 nan 8.280 nan 0.000 0.448 62 D N 8.233 128.284 120.400 -0.581 0.000 2.427 62 D HA 0.344 4.984 4.640 0.001 0.000 0.226 62 D C -2.165 173.599 176.300 -0.894 0.000 1.076 62 D CA -2.683 51.007 54.000 -0.517 0.000 0.849 62 D CB 2.145 42.805 40.800 -0.233 0.000 1.052 62 D HN 0.334 nan 8.370 nan 0.000 0.515 63 P HA -0.103 nan 4.420 nan 0.000 0.220 63 P C 1.161 178.294 177.300 -0.278 0.000 1.148 63 P CA 0.950 63.785 63.100 -0.441 0.000 0.803 63 P CB 0.434 32.073 31.700 -0.101 0.000 0.782 64 K N 0.154 120.394 120.400 -0.268 0.000 2.062 64 K HA -0.074 4.246 4.320 0.001 0.000 0.205 64 K C 1.765 178.277 176.600 -0.147 0.000 1.051 64 K CA 1.993 58.177 56.287 -0.172 0.000 0.941 64 K CB -0.509 31.891 32.500 -0.166 0.000 0.719 64 K HN 0.182 nan 8.250 nan 0.000 0.440 65 T N -3.182 111.260 114.554 -0.186 0.000 3.001 65 T HA 0.139 4.489 4.350 0.001 0.000 0.251 65 T C 0.530 175.159 174.700 -0.117 0.000 1.040 65 T CA 0.036 62.063 62.100 -0.122 0.000 0.985 65 T CB 0.126 68.937 68.868 -0.096 0.000 1.011 65 T HN 0.354 nan 8.240 nan 0.000 0.509 66 Q N 0.451 120.109 119.800 -0.236 0.000 2.416 66 Q HA -0.138 4.202 4.340 0.001 0.000 0.235 66 Q C -1.122 174.829 176.000 -0.081 0.000 0.773 66 Q CA 0.822 56.524 55.803 -0.167 0.000 1.286 66 Q CB -1.532 27.245 28.738 0.065 0.000 1.556 66 Q HN 0.575 nan 8.270 nan 0.000 0.650 67 D N 1.408 121.737 120.400 -0.119 0.000 2.443 67 D HA 0.143 4.783 4.640 0.001 0.000 0.239 67 D C 0.581 176.885 176.300 0.007 0.000 1.136 67 D CA 0.986 54.984 54.000 -0.003 0.000 0.879 67 D CB 0.766 41.579 40.800 0.022 0.000 1.195 67 D HN 0.222 nan 8.370 nan 0.000 0.443 68 T N -1.065 113.543 114.554 0.090 0.000 2.893 68 T HA 0.743 5.093 4.350 0.001 0.000 0.291 68 T C -0.470 174.263 174.700 0.056 0.000 1.028 68 T CA -1.023 61.053 62.100 -0.039 0.000 0.995 68 T CB 0.984 69.878 68.868 0.044 0.000 1.051 68 T HN 0.289 nan 8.240 nan 0.000 0.470 69 F N -0.378 119.375 119.950 -0.328 0.000 2.613 69 F HA 0.864 5.391 4.527 0.001 0.000 0.314 69 F C -2.047 173.542 175.800 -0.351 0.000 1.075 69 F CA -1.897 55.992 58.000 -0.185 0.000 0.945 69 F CB 1.156 40.107 39.000 -0.082 0.000 1.310 69 F HN 0.588 nan 8.300 nan 0.000 0.467 70 Y N 0.025 120.441 120.300 0.194 0.000 2.536 70 Y HA 0.618 5.169 4.550 0.001 0.000 0.347 70 Y C -0.712 175.302 175.900 0.191 0.000 1.000 70 Y CA -0.960 57.220 58.100 0.133 0.000 1.051 70 Y CB 2.036 40.589 38.460 0.156 0.000 1.259 70 Y HN 0.617 nan 8.280 nan 0.000 0.468 71 D N 0.771 121.354 120.400 0.306 0.000 2.661 71 D HA 0.603 5.244 4.640 0.001 0.000 0.228 71 D C -1.593 174.864 176.300 0.261 0.000 1.210 71 D CA -0.399 53.774 54.000 0.287 0.000 0.826 71 D CB 3.254 44.195 40.800 0.236 0.000 1.542 71 D HN 0.223 nan 8.370 nan 0.000 0.447 72 V N 1.008 121.082 119.914 0.267 0.000 2.709 72 V HA 0.533 4.653 4.120 0.001 0.000 0.308 72 V C -0.385 175.864 176.094 0.258 0.000 1.062 72 V CA -0.478 61.960 62.300 0.231 0.000 0.901 72 V CB 2.082 34.008 31.823 0.170 0.000 1.003 72 V HN 0.530 nan 8.190 nan 0.000 0.425 73 S N 2.326 118.176 115.700 0.251 0.000 2.548 73 S HA 0.546 5.016 4.470 0.001 0.000 0.286 73 S C -0.845 173.848 174.600 0.156 0.000 1.098 73 S CA -0.842 57.493 58.200 0.226 0.000 0.930 73 S CB 2.045 65.402 63.200 0.262 0.000 1.070 73 S HN 0.764 nan 8.310 nan 0.000 0.480 74 E N 1.639 121.903 120.200 0.106 0.000 2.249 74 E HA 0.403 4.753 4.350 0.001 0.000 0.280 74 E C -0.918 175.718 176.600 0.059 0.000 1.016 74 E CA -0.366 56.076 56.400 0.070 0.000 0.830 74 E CB 0.878 30.603 29.700 0.042 0.000 1.081 74 E HN 0.396 nan 8.360 nan 0.000 0.395 75 L N 2.859 124.115 121.223 0.055 0.000 2.317 75 L HA 0.351 4.691 4.340 0.001 0.000 0.281 75 L C -0.244 176.657 176.870 0.052 0.000 1.024 75 L CA -0.766 54.114 54.840 0.067 0.000 0.810 75 L CB 1.254 43.359 42.059 0.077 0.000 1.240 75 L HN 0.398 nan 8.230 nan 0.000 0.427 76 Q N 1.854 121.694 119.800 0.067 0.000 2.322 76 Q HA 0.279 4.619 4.340 0.001 0.000 0.265 76 Q C -0.745 175.307 176.000 0.085 0.000 0.985 76 Q CA -0.492 55.337 55.803 0.044 0.000 0.849 76 Q CB 2.496 31.224 28.738 -0.018 0.000 1.274 76 Q HN 0.419 nan 8.270 nan 0.000 0.449 77 E N 2.731 122.987 120.200 0.093 0.000 2.328 77 E HA -0.072 4.278 4.350 0.001 0.000 0.265 77 E C 0.134 176.646 176.600 -0.148 0.000 1.057 77 E CA 0.026 56.401 56.400 -0.042 0.000 0.916 77 E CB 0.629 30.342 29.700 0.022 0.000 0.993 77 E HN 0.535 nan 8.360 nan 0.000 0.446 78 E N 2.313 122.358 120.200 -0.258 0.000 2.140 78 E HA 0.007 4.357 4.350 0.001 0.000 0.191 78 E C 0.327 176.812 176.600 -0.191 0.000 0.973 78 E CA 0.665 56.946 56.400 -0.198 0.000 0.829 78 E CB 0.327 29.907 29.700 -0.200 0.000 0.781 78 E HN 0.540 nan 8.360 nan 0.000 0.466 79 S N -0.603 114.935 115.700 -0.270 0.000 2.615 79 S HA 0.404 4.875 4.470 0.001 0.000 0.268 79 S C -3.118 171.313 174.600 -0.281 0.000 1.146 79 S CA -1.560 56.517 58.200 -0.206 0.000 0.818 79 S CB 1.631 64.737 63.200 -0.157 0.000 1.111 79 S HN -0.284 nan 8.310 nan 0.000 0.465 80 P HA 0.350 nan 4.420 nan 0.000 0.261 80 P C 1.016 178.185 177.300 -0.219 0.000 1.203 80 P CA 1.732 64.800 63.100 -0.054 0.000 0.767 80 P CB 0.013 31.760 31.700 0.078 0.000 0.785 81 G N 2.460 111.009 108.800 -0.417 0.000 2.175 81 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 81 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 81 G C -0.028 174.364 174.900 -0.846 0.000 0.982 81 G CA -0.289 44.308 45.100 -0.838 0.000 0.641 81 G HN 0.525 nan 8.290 nan 0.000 0.527 82 K N -0.184 119.545 120.400 -1.119 0.000 2.426 82 K HA 0.658 4.978 4.320 0.001 0.000 0.254 82 K C -1.282 174.590 176.600 -1.213 0.000 0.936 82 K CA -0.672 55.077 56.287 -0.897 0.000 0.801 82 K CB 1.658 33.882 32.500 -0.460 0.000 1.139 82 K HN 0.210 nan 8.250 nan 0.000 0.424 83 Y N -0.343 119.671 120.300 -0.477 0.000 2.553 83 Y HA 0.383 4.933 4.550 0.001 0.000 0.347 83 Y C 0.042 175.799 175.900 -0.238 0.000 1.019 83 Y CA -0.998 56.863 58.100 -0.398 0.000 1.032 83 Y CB 2.504 40.638 38.460 -0.543 0.000 1.284 83 Y HN 0.325 nan 8.280 nan 0.000 0.466 84 T N 1.943 116.500 114.554 0.006 0.000 2.807 84 T HA 0.776 5.126 4.350 0.001 0.000 0.279 84 T C -0.886 173.799 174.700 -0.026 0.000 0.993 84 T CA -0.718 61.377 62.100 -0.009 0.000 0.970 84 T CB 1.143 69.955 68.868 -0.094 0.000 0.950 84 T HN 0.729 nan 8.240 nan 0.000 0.441 85 A N 3.421 126.163 122.820 -0.129 0.000 2.319 85 A HA 0.684 5.005 4.320 0.001 0.000 0.310 85 A C -0.452 177.098 177.584 -0.058 0.000 1.152 85 A CA -0.889 51.006 52.037 -0.236 0.000 0.783 85 A CB 0.391 18.826 19.000 -0.942 0.000 1.184 85 A HN 0.797 nan 8.150 nan 0.000 0.474 86 N N 1.948 120.662 118.700 0.023 0.000 2.485 86 N HA 0.532 5.272 4.740 0.001 0.000 0.243 86 N C -0.640 174.909 175.510 0.065 0.000 0.987 86 N CA -0.187 52.882 53.050 0.031 0.000 0.940 86 N CB 0.536 39.008 38.487 -0.025 0.000 1.122 86 N HN 0.609 nan 8.380 nan 0.000 0.509 87 F N 0.470 120.511 119.950 0.152 0.000 2.375 87 F HA 0.553 5.081 4.527 0.001 0.000 0.333 87 F C 0.255 176.145 175.800 0.150 0.000 1.104 87 F CA -1.167 56.948 58.000 0.191 0.000 1.149 87 F CB 0.764 39.952 39.000 0.314 0.000 1.190 87 F HN 0.144 nan 8.300 nan 0.000 0.533 88 K N 2.025 122.619 120.400 0.324 0.000 2.270 88 K HA 0.451 4.771 4.320 0.001 0.000 0.255 88 K C -1.248 175.538 176.600 0.310 0.000 0.936 88 K CA -1.066 55.361 56.287 0.233 0.000 0.809 88 K CB 2.325 34.907 32.500 0.137 0.000 1.131 88 K HN 0.748 nan 8.250 nan 0.000 0.427 89 K N 2.330 122.902 120.400 0.286 0.000 2.249 89 K HA 0.232 4.552 4.320 0.001 0.000 0.280 89 K C -0.486 176.238 176.600 0.207 0.000 1.033 89 K CA -0.616 55.832 56.287 0.269 0.000 0.946 89 K CB 0.918 33.547 32.500 0.216 0.000 1.005 89 K HN 0.630 nan 8.250 nan 0.000 0.469 90 V N -0.137 119.915 119.914 0.230 0.000 3.114 90 V HA 0.483 4.604 4.120 0.001 0.000 0.308 90 V C -0.614 175.582 176.094 0.169 0.000 1.168 90 V CA -1.164 61.235 62.300 0.165 0.000 1.015 90 V CB 1.741 33.641 31.823 0.128 0.000 1.050 90 V HN 0.687 nan 8.190 nan 0.000 0.433 91 E N 1.553 121.798 120.200 0.076 0.000 2.376 91 E HA 0.187 4.537 4.350 0.001 0.000 0.254 91 E C 1.010 177.478 176.600 -0.220 0.000 1.213 91 E CA -0.083 56.323 56.400 0.010 0.000 0.945 91 E CB 0.955 30.659 29.700 0.005 0.000 1.057 91 E HN 0.873 nan 8.360 nan 0.000 0.479 92 K N 0.663 120.798 120.400 -0.443 0.000 2.280 92 K HA -0.148 4.173 4.320 0.001 0.000 0.202 92 K C 0.721 177.109 176.600 -0.353 0.000 1.047 92 K CA 1.580 57.390 56.287 -0.794 0.000 0.942 92 K CB -0.137 31.950 32.500 -0.690 0.000 0.739 92 K HN 0.251 nan 8.250 nan 0.000 0.457 93 N N 0.068 118.657 118.700 -0.185 0.000 2.336 93 N HA 0.081 4.821 4.740 0.001 0.000 0.189 93 N C 1.049 176.522 175.510 -0.062 0.000 1.113 93 N CA 0.619 53.610 53.050 -0.098 0.000 0.858 93 N CB 0.699 39.152 38.487 -0.058 0.000 0.970 93 N HN 0.443 nan 8.380 nan 0.000 0.471 94 G N -0.414 108.348 108.800 -0.064 0.000 2.194 94 G HA2 -0.295 3.666 3.960 0.001 0.000 0.236 94 G HA3 -0.295 3.666 3.960 0.001 0.000 0.236 94 G C -0.369 174.537 174.900 0.011 0.000 0.987 94 G CA -0.210 44.883 45.100 -0.013 0.000 0.635 94 G HN 0.442 nan 8.290 nan 0.000 0.520 95 N N 0.665 119.367 118.700 0.004 0.000 2.359 95 N HA 0.300 5.040 4.740 0.001 0.000 0.261 95 N C 0.482 176.016 175.510 0.040 0.000 1.267 95 N CA 0.377 53.439 53.050 0.019 0.000 0.864 95 N CB 1.177 39.673 38.487 0.015 0.000 1.063 95 N HN 0.250 nan 8.380 nan 0.000 0.474 96 V N 3.807 123.747 119.914 0.043 0.000 2.432 96 V HA 0.077 4.198 4.120 0.001 0.000 0.271 96 V C 1.377 177.505 176.094 0.057 0.000 1.046 96 V CA -0.062 62.273 62.300 0.058 0.000 0.945 96 V CB 1.049 32.903 31.823 0.051 0.000 0.992 96 V HN 0.640 nan 8.190 nan 0.000 0.471 97 K N 3.376 123.821 120.400 0.076 0.000 2.141 97 K HA 0.245 4.566 4.320 0.001 0.000 0.202 97 K C -0.134 176.504 176.600 0.062 0.000 1.045 97 K CA 0.661 56.990 56.287 0.069 0.000 0.971 97 K CB 0.470 33.023 32.500 0.087 0.000 0.795 97 K HN 0.481 nan 8.250 nan 0.000 0.459 98 V N 2.569 122.530 119.914 0.079 0.000 2.525 98 V HA 0.157 4.277 4.120 0.001 0.000 0.299 98 V C -0.778 175.352 176.094 0.061 0.000 1.034 98 V CA -1.102 61.237 62.300 0.065 0.000 0.863 98 V CB 1.719 33.590 31.823 0.079 0.000 0.999 98 V HN 0.146 nan 8.190 nan 0.000 0.423 99 D N 1.990 122.409 120.400 0.031 0.000 2.360 99 D HA 0.234 4.874 4.640 0.001 0.000 0.242 99 D C 0.131 176.423 176.300 -0.014 0.000 1.184 99 D CA -0.065 53.946 54.000 0.019 0.000 0.930 99 D CB 2.084 42.890 40.800 0.010 0.000 1.161 99 D HN 0.248 nan 8.370 nan 0.000 0.447 100 V N 1.204 121.106 119.914 -0.019 0.000 2.694 100 V HA 0.064 4.185 4.120 0.001 0.000 0.306 100 V C 0.503 176.553 176.094 -0.074 0.000 1.054 100 V CA 0.719 62.978 62.300 -0.068 0.000 1.161 100 V CB 0.797 32.599 31.823 -0.034 0.000 0.916 100 V HN 0.621 nan 8.190 nan 0.000 0.490 101 T N 0.891 115.375 114.554 -0.117 0.000 2.909 101 T HA 0.286 4.637 4.350 0.001 0.000 0.299 101 T C 1.014 175.685 174.700 -0.049 0.000 1.073 101 T CA -0.019 62.040 62.100 -0.069 0.000 0.999 101 T CB 1.631 70.466 68.868 -0.054 0.000 1.098 101 T HN 0.728 nan 8.240 nan 0.000 0.477 102 S N 1.519 117.211 115.700 -0.013 0.000 2.392 102 S HA -0.124 4.346 4.470 0.001 0.000 0.232 102 S C 2.093 176.753 174.600 0.100 0.000 1.041 102 S CA 1.431 59.640 58.200 0.015 0.000 1.026 102 S CB -1.049 62.154 63.200 0.006 0.000 0.845 102 S HN 1.088 nan 8.310 nan 0.000 0.465 103 G N 1.007 109.863 108.800 0.093 0.000 2.985 103 G HA2 0.176 4.136 3.960 0.001 0.000 0.209 103 G HA3 0.176 4.136 3.960 0.001 0.000 0.209 103 G C 0.061 175.059 174.900 0.164 0.000 1.165 103 G CA -0.349 44.856 45.100 0.174 0.000 0.776 103 G HN 0.464 nan 8.290 nan 0.000 0.541 104 N N 0.218 118.928 118.700 0.018 0.000 2.511 104 N HA 0.506 5.246 4.740 0.001 0.000 0.249 104 N C -1.219 174.171 175.510 -0.199 0.000 0.971 104 N CA -0.590 52.329 53.050 -0.218 0.000 0.938 104 N CB 1.121 39.190 38.487 -0.697 0.000 1.131 104 N HN 0.471 nan 8.380 nan 0.000 0.505 105 Y N -0.159 120.258 120.300 0.194 0.000 2.656 105 Y HA 0.679 5.229 4.550 0.001 0.000 0.334 105 Y C -1.592 174.652 175.900 0.573 0.000 1.179 105 Y CA -1.600 56.671 58.100 0.285 0.000 1.050 105 Y CB 0.885 39.374 38.460 0.048 0.000 1.308 105 Y HN 0.338 nan 8.280 nan 0.000 0.456 106 Y N -0.810 119.832 120.300 0.571 0.000 2.545 106 Y HA 0.842 5.392 4.550 0.001 0.000 0.348 106 Y C -0.805 175.358 175.900 0.438 0.000 1.002 106 Y CA -1.022 57.301 58.100 0.371 0.000 1.039 106 Y CB 1.815 40.401 38.460 0.209 0.000 1.271 106 Y HN 0.840 nan 8.280 nan 0.000 0.467 107 T N 1.109 115.969 114.554 0.509 0.000 2.859 107 T HA 0.773 5.124 4.350 0.001 0.000 0.281 107 T C -0.997 173.999 174.700 0.494 0.000 1.005 107 T CA -0.567 61.757 62.100 0.373 0.000 1.025 107 T CB 1.217 70.242 68.868 0.262 0.000 0.977 107 T HN 0.938 nan 8.240 nan 0.000 0.458 108 F N -0.935 119.173 119.950 0.263 0.000 2.631 108 F HA 0.787 5.315 4.527 0.001 0.000 0.308 108 F C -1.202 174.703 175.800 0.176 0.000 1.097 108 F CA -0.956 57.184 58.000 0.233 0.000 0.952 108 F CB 1.567 40.740 39.000 0.289 0.000 1.307 108 F HN 0.577 nan 8.300 nan 0.000 0.450 109 T N 2.620 117.315 114.554 0.234 0.000 2.841 109 T HA 0.481 4.832 4.350 0.001 0.000 0.285 109 T C -1.020 173.731 174.700 0.085 0.000 0.991 109 T CA -0.623 61.492 62.100 0.026 0.000 0.966 109 T CB 1.659 70.570 68.868 0.072 0.000 0.962 109 T HN 0.589 nan 8.240 nan 0.000 0.438 110 V N 5.625 125.449 119.914 -0.149 0.000 2.356 110 V HA 0.138 4.259 4.120 0.001 0.000 0.258 110 V C 1.246 177.245 176.094 -0.158 0.000 1.065 110 V CA -0.051 62.111 62.300 -0.229 0.000 0.935 110 V CB 0.098 31.529 31.823 -0.654 0.000 1.061 110 V HN 0.961 nan 8.190 nan 0.000 0.484 111 M N 3.857 123.475 119.600 0.030 0.000 2.319 111 M HA 0.082 4.562 4.480 0.001 0.000 0.265 111 M C 0.249 176.658 176.300 0.181 0.000 1.068 111 M CA 1.580 56.942 55.300 0.105 0.000 1.118 111 M CB 0.137 32.849 32.600 0.186 0.000 1.395 111 M HN 0.631 nan 8.290 nan 0.000 0.435 112 Y N -0.440 119.893 120.300 0.054 0.000 2.474 112 Y HA 0.596 5.146 4.550 0.001 0.000 0.326 112 Y C -1.952 174.018 175.900 0.117 0.000 1.160 112 Y CA -1.409 56.744 58.100 0.088 0.000 1.056 112 Y CB 1.080 39.577 38.460 0.062 0.000 1.330 112 Y HN -0.075 nan 8.280 nan 0.000 0.447 113 A N 4.489 126.838 122.820 -0.785 0.000 2.594 113 A HA 0.772 5.092 4.320 0.001 0.000 0.295 113 A C -1.704 175.568 177.584 -0.520 0.000 1.071 113 A CA -0.106 51.666 52.037 -0.443 0.000 0.685 113 A CB 1.623 20.713 19.000 0.150 0.000 1.285 113 A HN 0.852 nan 8.150 nan 0.000 0.405 114 D N -0.827 119.500 120.400 -0.123 0.000 2.958 114 D HA 0.301 4.942 4.640 0.001 0.000 0.306 114 D C -0.119 176.275 176.300 0.156 0.000 1.226 114 D CA -0.199 53.808 54.000 0.011 0.000 1.032 114 D CB -0.094 40.748 40.800 0.071 0.000 1.400 114 D HN 0.192 nan 8.370 nan 0.000 0.587 115 D N -0.736 119.728 120.400 0.106 0.000 2.218 115 D HA -0.050 4.590 4.640 0.001 0.000 0.204 115 D C 0.986 177.325 176.300 0.065 0.000 0.976 115 D CA 1.267 55.306 54.000 0.065 0.000 0.853 115 D CB 0.203 41.017 40.800 0.023 0.000 0.939 115 D HN 0.250 nan 8.370 nan 0.000 0.481 116 S N -0.860 114.934 115.700 0.156 0.000 2.520 116 S HA 0.070 4.541 4.470 0.001 0.000 0.219 116 S C 0.693 175.517 174.600 0.373 0.000 1.028 116 S CA -0.364 57.932 58.200 0.159 0.000 0.921 116 S CB 1.029 64.306 63.200 0.128 0.000 0.844 116 S HN 0.245 nan 8.310 nan 0.000 0.495 117 S N 0.391 116.394 115.700 0.506 0.000 2.579 117 S HA 0.916 5.386 4.470 0.001 0.000 0.272 117 S C -1.005 173.763 174.600 0.279 0.000 1.141 117 S CA -0.490 57.989 58.200 0.465 0.000 0.843 117 S CB 1.993 65.385 63.200 0.320 0.000 1.122 117 S HN 0.444 nan 8.310 nan 0.000 0.468 118 A N 0.392 123.249 122.820 0.061 0.000 2.610 118 A HA 0.823 5.143 4.320 0.001 0.000 0.291 118 A C -2.088 175.547 177.584 0.085 0.000 1.086 118 A CA -0.705 51.319 52.037 -0.022 0.000 0.677 118 A CB 1.464 20.203 19.000 -0.435 0.000 1.278 118 A HN 1.619 nan 8.150 nan 0.000 0.414 119 L N 1.525 122.842 121.223 0.156 0.000 2.376 119 L HA 0.856 5.196 4.340 0.001 0.000 0.275 119 L C -0.865 176.113 176.870 0.181 0.000 0.987 119 L CA -0.410 54.548 54.840 0.196 0.000 0.828 119 L CB 1.258 43.456 42.059 0.232 0.000 1.249 119 L HN 0.811 nan 8.230 nan 0.000 0.409 120 I N 0.862 121.555 120.570 0.205 0.000 2.892 120 I HA 0.597 4.768 4.170 0.001 0.000 0.306 120 I C -1.146 175.149 176.117 0.296 0.000 1.078 120 I CA -0.613 60.810 61.300 0.205 0.000 1.032 120 I CB 2.103 40.167 38.000 0.107 0.000 1.229 120 I HN 0.710 nan 8.210 nan 0.000 0.435 121 H N 2.483 121.645 119.070 0.153 0.000 2.524 121 H HA 0.594 5.151 4.556 0.001 0.000 0.353 121 H C -1.597 173.754 175.328 0.038 0.000 1.136 121 H CA -0.412 55.608 56.048 -0.047 0.000 1.193 121 H CB 2.171 31.857 29.762 -0.127 0.000 1.558 121 H HN 0.823 nan 8.280 nan 0.000 0.515 122 T N 4.222 118.291 114.554 -0.808 0.000 2.881 122 T HA 0.206 4.556 4.350 0.001 0.000 0.290 122 T C -0.942 173.426 174.700 -0.554 0.000 1.000 122 T CA -0.460 61.393 62.100 -0.412 0.000 0.978 122 T CB 0.855 69.578 68.868 -0.241 0.000 0.997 122 T HN 0.655 nan 8.240 nan 0.000 0.443 123 c N 5.401 123.909 118.600 -0.153 0.000 2.281 123 c HA 0.765 5.336 4.570 0.001 0.000 0.323 123 c C -0.301 173.847 174.090 0.096 0.000 1.270 123 c CA -0.873 55.449 56.329 -0.011 0.000 1.559 123 c CB -1.195 41.400 42.510 0.142 0.000 2.239 123 c HN 0.849 nan 8.230 nan 0.000 0.488 124 L N 6.150 127.384 121.223 0.019 0.000 2.276 124 L HA 0.544 4.885 4.340 0.001 0.000 0.286 124 L C -0.479 176.409 176.870 0.029 0.000 1.061 124 L CA 0.446 55.309 54.840 0.038 0.000 0.807 124 L CB 0.549 42.559 42.059 -0.083 0.000 1.177 124 L HN 0.845 nan 8.230 nan 0.000 0.429 125 H N 3.653 122.655 119.070 -0.115 0.000 2.646 125 H HA 0.504 5.060 4.556 0.001 0.000 0.328 125 H C -1.176 174.093 175.328 -0.099 0.000 0.998 125 H CA -0.516 55.366 56.048 -0.276 0.000 1.225 125 H CB 0.991 30.212 29.762 -0.902 0.000 1.457 125 H HN 0.635 nan 8.280 nan 0.000 0.505 126 K N 3.478 123.844 120.400 -0.057 0.000 2.604 126 K HA 0.409 4.730 4.320 0.001 0.000 0.247 126 K C -0.192 176.398 176.600 -0.018 0.000 0.956 126 K CA 0.048 56.376 56.287 0.067 0.000 0.896 126 K CB 0.771 33.341 32.500 0.116 0.000 1.131 126 K HN 0.918 nan 8.250 nan 0.000 0.440 127 G N 3.985 112.799 108.800 0.024 0.000 2.289 127 G HA2 -0.305 3.656 3.960 0.001 0.000 0.280 127 G HA3 -0.305 3.656 3.960 0.001 0.000 0.280 127 G C -0.025 174.877 174.900 0.002 0.000 1.089 127 G CA 0.371 45.481 45.100 0.017 0.000 0.939 127 G HN 1.052 nan 8.290 nan 0.000 0.499 128 N N -1.993 116.756 118.700 0.082 0.000 2.732 128 N HA -0.244 4.497 4.740 0.001 0.000 0.250 128 N C 0.661 176.063 175.510 -0.180 0.000 1.097 128 N CA 1.925 55.071 53.050 0.160 0.000 0.812 128 N CB -0.493 38.123 38.487 0.215 0.000 1.148 128 N HN 1.100 nan 8.380 nan 0.000 0.572 129 K N -0.215 119.937 120.400 -0.413 0.000 2.123 129 K HA 0.517 4.837 4.320 0.001 0.000 0.259 129 K C -1.042 175.135 176.600 -0.705 0.000 0.960 129 K CA -0.939 55.100 56.287 -0.413 0.000 0.872 129 K CB 1.283 33.668 32.500 -0.192 0.000 1.079 129 K HN -0.178 nan 8.250 nan 0.000 0.440 130 D N 2.381 122.525 120.400 -0.426 0.000 2.358 130 D HA 0.105 4.745 4.640 0.001 0.000 0.258 130 D C 0.056 176.265 176.300 -0.151 0.000 1.223 130 D CA -0.071 53.791 54.000 -0.230 0.000 0.886 130 D CB 0.707 41.488 40.800 -0.031 0.000 1.120 130 D HN 0.397 nan 8.370 nan 0.000 0.482 131 L N 1.726 122.868 121.223 -0.134 0.000 2.497 131 L HA 0.359 4.699 4.340 0.001 0.000 0.192 131 L C 1.566 178.398 176.870 -0.063 0.000 1.323 131 L CA 0.214 54.999 54.840 -0.092 0.000 2.901 131 L CB -0.732 41.273 42.059 -0.091 0.000 2.761 131 L HN 0.420 nan 8.230 nan 0.000 1.096 132 G N -0.661 108.096 108.800 -0.072 0.000 2.432 132 G HA2 0.325 4.286 3.960 0.001 0.000 0.257 132 G HA3 0.325 4.286 3.960 0.001 0.000 0.257 132 G C -1.282 173.574 174.900 -0.074 0.000 1.238 132 G CA -0.033 45.024 45.100 -0.070 0.000 0.838 132 G HN 0.265 nan 8.290 nan 0.000 0.547 133 D N 0.958 121.323 120.400 -0.059 0.000 2.408 133 D HA 0.555 5.195 4.640 0.001 0.000 0.243 133 D C -0.889 175.340 176.300 -0.119 0.000 1.075 133 D CA -0.371 53.586 54.000 -0.072 0.000 0.832 133 D CB 1.355 42.173 40.800 0.030 0.000 1.162 133 D HN 0.255 nan 8.370 nan 0.000 0.515 134 L N 4.099 125.150 121.223 -0.288 0.000 2.526 134 L HA 0.445 4.785 4.340 0.001 0.000 0.263 134 L C -1.837 174.861 176.870 -0.286 0.000 0.943 134 L CA -0.664 54.068 54.840 -0.180 0.000 0.859 134 L CB 1.504 43.487 42.059 -0.126 0.000 1.313 134 L HN 0.299 nan 8.230 nan 0.000 0.406 135 Y N 3.089 123.422 120.300 0.056 0.000 2.420 135 Y HA 0.828 5.379 4.550 0.001 0.000 0.334 135 Y C 0.294 176.333 175.900 0.232 0.000 1.094 135 Y CA -0.345 57.854 58.100 0.165 0.000 1.126 135 Y CB 2.195 40.789 38.460 0.223 0.000 1.217 135 Y HN 0.644 nan 8.280 nan 0.000 0.462 136 A N 1.757 124.845 122.820 0.448 0.000 2.422 136 A HA 0.704 5.025 4.320 0.001 0.000 0.302 136 A C -1.666 176.142 177.584 0.374 0.000 1.041 136 A CA -0.713 51.569 52.037 0.409 0.000 0.708 136 A CB 0.962 20.084 19.000 0.204 0.000 1.257 136 A HN 0.491 nan 8.150 nan 0.000 0.414 137 V N 3.592 123.740 119.914 0.389 0.000 2.432 137 V HA 0.367 4.488 4.120 0.001 0.000 0.275 137 V C -0.028 176.189 176.094 0.204 0.000 1.043 137 V CA -0.006 62.441 62.300 0.245 0.000 0.925 137 V CB 0.762 32.717 31.823 0.220 0.000 0.985 137 V HN 0.714 nan 8.190 nan 0.000 0.466 138 L N 4.828 126.125 121.223 0.123 0.000 2.330 138 L HA 0.673 5.014 4.340 0.001 0.000 0.271 138 L C -0.057 176.995 176.870 0.303 0.000 1.013 138 L CA -0.520 54.409 54.840 0.150 0.000 0.816 138 L CB 1.772 43.733 42.059 -0.162 0.000 1.287 138 L HN 0.583 nan 8.230 nan 0.000 0.435 139 N N 0.553 119.531 118.700 0.464 0.000 2.277 139 N HA 0.281 5.022 4.740 0.001 0.000 0.286 139 N C 0.126 175.913 175.510 0.461 0.000 1.140 139 N CA -0.625 52.705 53.050 0.466 0.000 0.799 139 N CB 2.498 41.144 38.487 0.264 0.000 1.596 139 N HN 0.505 nan 8.380 nan 0.000 0.473 140 R N 0.610 121.242 120.500 0.220 0.000 2.237 140 R HA 0.006 4.346 4.340 0.001 0.000 0.219 140 R C 0.260 176.646 176.300 0.143 0.000 1.080 140 R CA 0.601 56.668 56.100 -0.054 0.000 0.995 140 R CB -0.743 29.410 30.300 -0.245 0.000 0.875 140 R HN 0.522 nan 8.270 nan 0.000 0.462 141 N N 1.019 119.812 118.700 0.155 0.000 2.354 141 N HA 0.027 4.767 4.740 0.001 0.000 0.287 141 N C 0.595 176.018 175.510 -0.146 0.000 1.016 141 N CA -0.151 52.911 53.050 0.020 0.000 0.871 141 N CB 1.848 40.327 38.487 -0.013 0.000 1.299 141 N HN -0.009 nan 8.380 nan 0.000 0.482 142 K N 1.818 121.828 120.400 -0.649 0.000 2.362 142 K HA -0.016 4.304 4.320 0.001 0.000 0.200 142 K C -0.355 176.092 176.600 -0.255 0.000 1.046 142 K CA 1.089 56.897 56.287 -0.797 0.000 0.952 142 K CB 0.289 31.983 32.500 -1.343 0.000 0.753 142 K HN 0.344 nan 8.250 nan 0.000 0.466 143 D N 1.101 121.407 120.400 -0.157 0.000 2.462 143 D HA 0.075 4.716 4.640 0.001 0.000 0.221 143 D C -0.579 175.714 176.300 -0.011 0.000 1.173 143 D CA 0.140 54.107 54.000 -0.055 0.000 0.831 143 D CB 0.992 41.760 40.800 -0.054 0.000 1.001 143 D HN 0.065 nan 8.370 nan 0.000 0.499 144 T N 1.640 116.195 114.554 0.002 0.000 2.767 144 T HA 0.228 4.579 4.350 0.001 0.000 0.284 144 T C 0.403 175.133 174.700 0.050 0.000 0.973 144 T CA -0.727 61.388 62.100 0.025 0.000 0.996 144 T CB 1.155 70.043 68.868 0.034 0.000 0.927 144 T HN -0.052 nan 8.240 nan 0.000 0.456 145 N N 1.858 120.582 118.700 0.039 0.000 2.482 145 N HA 0.334 5.075 4.740 0.001 0.000 0.260 145 N C 0.098 175.611 175.510 0.006 0.000 1.236 145 N CA -0.406 52.671 53.050 0.044 0.000 0.938 145 N CB 0.576 39.081 38.487 0.030 0.000 1.128 145 N HN 0.745 nan 8.380 nan 0.000 0.448 146 A N 0.814 123.619 122.820 -0.025 0.000 2.545 146 A HA 0.405 4.726 4.320 0.001 0.000 0.253 146 A C 1.038 178.492 177.584 -0.216 0.000 1.074 146 A CA 0.125 52.068 52.037 -0.157 0.000 0.760 146 A CB -0.554 18.205 19.000 -0.402 0.000 1.005 146 A HN 0.654 nan 8.150 nan 0.000 0.506 147 G N 1.179 109.893 108.800 -0.144 0.000 2.557 147 G HA2 0.375 4.336 3.960 0.001 0.000 0.292 147 G HA3 0.375 4.336 3.960 0.001 0.000 0.292 147 G C 0.228 175.017 174.900 -0.184 0.000 1.237 147 G CA -0.140 44.886 45.100 -0.124 0.000 0.978 147 G HN 0.610 nan 8.290 nan 0.000 0.498 148 D N -0.563 119.753 120.400 -0.139 0.000 2.144 148 D HA -0.075 4.566 4.640 0.001 0.000 0.199 148 D C 2.345 178.529 176.300 -0.193 0.000 0.984 148 D CA 1.035 54.942 54.000 -0.156 0.000 0.834 148 D CB 0.143 40.882 40.800 -0.102 0.000 0.955 148 D HN 0.420 nan 8.370 nan 0.000 0.465 149 K N 0.075 120.367 120.400 -0.180 0.000 2.103 149 K HA -0.023 4.298 4.320 0.001 0.000 0.204 149 K C 2.054 178.318 176.600 -0.561 0.000 1.052 149 K CA 0.359 56.466 56.287 -0.300 0.000 0.945 149 K CB -0.066 32.345 32.500 -0.149 0.000 0.722 149 K HN -0.019 nan 8.250 nan 0.000 0.443 150 V N 1.649 121.333 119.914 -0.383 0.000 2.591 150 V HA -0.168 3.953 4.120 0.001 0.000 0.249 150 V C 1.666 177.551 176.094 -0.349 0.000 1.053 150 V CA 1.582 63.668 62.300 -0.357 0.000 1.068 150 V CB -0.134 31.642 31.823 -0.078 0.000 0.689 150 V HN 0.211 nan 8.190 nan 0.000 0.462 151 K N 0.070 120.239 120.400 -0.384 0.000 2.147 151 K HA -0.079 4.242 4.320 0.001 0.000 0.205 151 K C 2.095 178.537 176.600 -0.263 0.000 1.049 151 K CA 1.329 57.377 56.287 -0.397 0.000 0.936 151 K CB -0.637 31.589 32.500 -0.456 0.000 0.722 151 K HN 0.601 nan 8.250 nan 0.000 0.446 152 G N 1.194 109.838 108.800 -0.261 0.000 2.418 152 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 152 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 152 G C 1.607 176.390 174.900 -0.195 0.000 1.158 152 G CA 0.972 45.949 45.100 -0.206 0.000 0.771 152 G HN 0.357 nan 8.290 nan 0.000 0.545 153 A N 0.095 122.747 122.820 -0.281 0.000 1.933 153 A HA 0.085 4.406 4.320 0.001 0.000 0.218 153 A C 2.607 180.140 177.584 -0.085 0.000 1.175 153 A CA 1.757 53.690 52.037 -0.175 0.000 0.628 153 A CB -0.624 18.258 19.000 -0.197 0.000 0.814 153 A HN 0.253 nan 8.150 nan 0.000 0.444 154 V N -0.346 119.500 119.914 -0.113 0.000 2.287 154 V HA -0.258 3.863 4.120 0.001 0.000 0.248 154 V C 2.767 178.838 176.094 -0.039 0.000 1.053 154 V CA 2.583 64.844 62.300 -0.064 0.000 1.027 154 V CB -1.207 30.548 31.823 -0.114 0.000 0.646 154 V HN 0.607 nan 8.190 nan 0.000 0.447 155 T N 0.202 114.722 114.554 -0.057 0.000 2.746 155 T HA -0.141 4.209 4.350 0.001 0.000 0.267 155 T C 1.981 176.663 174.700 -0.030 0.000 1.039 155 T CA 1.523 63.602 62.100 -0.035 0.000 1.142 155 T CB -0.422 68.417 68.868 -0.048 0.000 0.866 155 T HN 0.574 nan 8.240 nan 0.000 0.444 156 A N 1.053 123.851 122.820 -0.037 0.000 2.070 156 A HA 0.224 4.545 4.320 0.001 0.000 0.220 156 A C 2.259 179.840 177.584 -0.006 0.000 1.159 156 A CA 1.493 53.519 52.037 -0.018 0.000 0.656 156 A CB -0.596 18.395 19.000 -0.015 0.000 0.800 156 A HN 0.493 nan 8.150 nan 0.000 0.453 157 A N -1.459 121.354 122.820 -0.012 0.000 2.307 157 A HA 0.437 4.757 4.320 0.001 0.000 0.218 157 A C 1.069 178.632 177.584 -0.034 0.000 1.228 157 A CA 0.809 52.836 52.037 -0.016 0.000 0.857 157 A CB -0.594 18.384 19.000 -0.036 0.000 0.897 157 A HN 0.893 nan 8.150 nan 0.000 0.495 158 S N -1.699 113.988 115.700 -0.023 0.000 3.635 158 S HA -0.129 4.341 4.470 0.001 0.000 0.328 158 S C -0.108 174.478 174.600 -0.024 0.000 1.135 158 S CA 0.813 59.003 58.200 -0.016 0.000 0.942 158 S CB -1.638 61.557 63.200 -0.008 0.000 0.930 158 S HN 0.382 nan 8.310 nan 0.000 0.512 159 L N 0.670 121.876 121.223 -0.029 0.000 2.331 159 L HA 0.643 4.983 4.340 0.001 0.000 0.268 159 L C 0.473 177.381 176.870 0.064 0.000 1.015 159 L CA -0.359 54.479 54.840 -0.003 0.000 0.807 159 L CB 0.760 42.806 42.059 -0.022 0.000 1.293 159 L HN 0.072 nan 8.230 nan 0.000 0.451 160 K N 0.628 121.093 120.400 0.109 0.000 2.307 160 K HA 0.217 4.538 4.320 0.001 0.000 0.263 160 K C 0.427 177.170 176.600 0.239 0.000 0.973 160 K CA -0.410 55.954 56.287 0.129 0.000 0.846 160 K CB 1.334 33.879 32.500 0.075 0.000 1.100 160 K HN 0.319 nan 8.250 nan 0.000 0.438 161 F N 2.626 122.593 119.950 0.029 0.000 2.192 161 F HA -0.271 4.256 4.527 0.001 0.000 0.301 161 F C 2.098 177.963 175.800 0.108 0.000 1.079 161 F CA 2.141 60.110 58.000 -0.051 0.000 1.303 161 F CB -0.038 38.846 39.000 -0.194 0.000 1.024 161 F HN 0.611 nan 8.300 nan 0.000 0.494 162 S N -0.983 114.736 115.700 0.032 0.000 2.442 162 S HA -0.184 4.287 4.470 0.001 0.000 0.236 162 S C 1.581 176.138 174.600 -0.071 0.000 1.007 162 S CA 1.293 59.465 58.200 -0.046 0.000 0.965 162 S CB -0.609 62.602 63.200 0.019 0.000 0.773 162 S HN 0.405 nan 8.310 nan 0.000 0.504 163 D N 0.638 121.033 120.400 -0.008 0.000 2.312 163 D HA 0.168 4.809 4.640 0.001 0.000 0.211 163 D C -0.150 176.052 176.300 -0.163 0.000 0.964 163 D CA 0.319 54.279 54.000 -0.066 0.000 0.877 163 D CB -0.271 40.489 40.800 -0.067 0.000 0.924 163 D HN 0.375 nan 8.370 nan 0.000 0.515 164 F N 0.513 120.221 119.950 -0.403 0.000 2.418 164 F HA 0.275 4.802 4.527 0.001 0.000 0.341 164 F C 1.027 176.556 175.800 -0.451 0.000 1.120 164 F CA -0.566 57.159 58.000 -0.458 0.000 1.232 164 F CB 0.596 39.239 39.000 -0.593 0.000 1.175 164 F HN -0.309 nan 8.300 nan 0.000 0.569 165 I N 1.438 121.796 120.570 -0.353 0.000 2.392 165 I HA 0.179 4.350 4.170 0.001 0.000 0.295 165 I C 0.214 176.292 176.117 -0.065 0.000 0.985 165 I CA -0.608 60.524 61.300 -0.279 0.000 1.221 165 I CB 1.621 39.355 38.000 -0.444 0.000 1.366 165 I HN 0.462 nan 8.210 nan 0.000 0.467 166 S N 2.808 118.526 115.700 0.031 0.000 2.549 166 S HA 0.162 4.633 4.470 0.001 0.000 0.279 166 S C 0.993 175.725 174.600 0.219 0.000 1.321 166 S CA 0.002 58.284 58.200 0.137 0.000 1.054 166 S CB 0.529 63.790 63.200 0.102 0.000 0.899 166 S HN 0.809 nan 8.310 nan 0.000 0.497 167 T N 2.563 117.278 114.554 0.269 0.000 3.085 167 T HA 0.210 4.561 4.350 0.001 0.000 0.241 167 T C 1.696 176.522 174.700 0.210 0.000 0.988 167 T CA 0.058 62.312 62.100 0.257 0.000 1.117 167 T CB -0.637 68.397 68.868 0.276 0.000 0.978 167 T HN 0.612 nan 8.240 nan 0.000 0.454 168 K N 1.343 121.874 120.400 0.218 0.000 2.192 168 K HA -0.272 4.048 4.320 0.001 0.000 0.214 168 K C 0.766 177.443 176.600 0.129 0.000 1.046 168 K CA 2.333 58.724 56.287 0.174 0.000 0.937 168 K CB -0.457 32.135 32.500 0.153 0.000 0.734 168 K HN 0.311 nan 8.250 nan 0.000 0.473 169 D N -0.382 120.088 120.400 0.116 0.000 2.324 169 D HA -0.009 4.632 4.640 0.001 0.000 0.235 169 D C -0.025 176.316 176.300 0.067 0.000 1.095 169 D CA 0.492 54.541 54.000 0.082 0.000 0.871 169 D CB -0.022 40.820 40.800 0.071 0.000 0.906 169 D HN 0.232 nan 8.370 nan 0.000 0.522 170 N N 0.348 119.095 118.700 0.077 0.000 2.401 170 N HA 0.060 4.801 4.740 0.001 0.000 0.264 170 N C -0.783 174.762 175.510 0.058 0.000 1.238 170 N CA -0.278 52.809 53.050 0.060 0.000 0.889 170 N CB 0.173 38.701 38.487 0.068 0.000 1.196 170 N HN -0.247 nan 8.380 nan 0.000 0.511 171 K N -0.565 119.866 120.400 0.052 0.000 3.689 171 K HA -0.199 4.122 4.320 0.001 0.000 0.276 171 K C -0.889 175.758 176.600 0.079 0.000 0.932 171 K CA 0.264 56.583 56.287 0.053 0.000 0.758 171 K CB -2.494 30.039 32.500 0.054 0.000 1.500 171 K HN 0.260 nan 8.250 nan 0.000 0.448 172 c N 1.597 120.201 118.600 0.008 0.000 2.536 172 c HA 0.352 4.923 4.570 0.001 0.000 0.396 172 c C 0.642 174.462 174.090 -0.449 0.000 1.279 172 c CA -0.687 55.539 56.329 -0.172 0.000 2.148 172 c CB 0.375 42.763 42.510 -0.204 0.000 2.584 172 c HN 0.415 nan 8.230 nan 0.000 0.579 173 E N 1.049 120.690 120.200 -0.932 0.000 2.266 173 E HA 0.515 4.865 4.350 0.001 0.000 0.268 173 E C -1.495 174.564 176.600 -0.902 0.000 0.879 173 E CA -0.395 55.520 56.400 -0.809 0.000 0.762 173 E CB 1.962 31.232 29.700 -0.718 0.000 1.199 173 E HN 0.612 nan 8.360 nan 0.000 0.422 174 Y N 0.024 120.214 120.300 -0.184 0.000 2.562 174 Y HA 0.296 4.846 4.550 0.001 0.000 0.343 174 Y C 0.136 175.804 175.900 -0.387 0.000 1.025 174 Y CA -1.004 56.942 58.100 -0.257 0.000 1.082 174 Y CB 1.581 40.029 38.460 -0.020 0.000 1.264 174 Y HN 0.283 nan 8.280 nan 0.000 0.478 175 D N 0.582 120.641 120.400 -0.568 0.000 2.517 175 D HA 0.244 4.884 4.640 0.001 0.000 0.301 175 D C -0.085 176.084 176.300 -0.220 0.000 1.202 175 D CA -0.031 53.790 54.000 -0.299 0.000 0.910 175 D CB -0.367 40.321 40.800 -0.186 0.000 1.021 175 D HN 0.675 nan 8.370 nan 0.000 0.499 176 N N -0.043 118.577 118.700 -0.135 0.000 2.223 176 N HA -0.129 4.612 4.740 0.001 0.000 0.185 176 N C 1.765 177.228 175.510 -0.078 0.000 1.016 176 N CA 0.610 53.588 53.050 -0.120 0.000 0.863 176 N CB 0.523 38.950 38.487 -0.100 0.000 0.983 176 N HN 0.137 nan 8.380 nan 0.000 0.429 177 V N 0.968 120.849 119.914 -0.054 0.000 2.255 177 V HA -0.259 3.861 4.120 0.001 0.000 0.247 177 V C 2.204 178.278 176.094 -0.034 0.000 1.051 177 V CA 1.765 64.041 62.300 -0.039 0.000 1.018 177 V CB -0.577 31.229 31.823 -0.029 0.000 0.641 177 V HN 0.302 nan 8.190 nan 0.000 0.445 178 S N -0.203 115.482 115.700 -0.025 0.000 2.368 178 S HA -0.152 4.318 4.470 0.001 0.000 0.225 178 S C 1.881 176.489 174.600 0.014 0.000 1.030 178 S CA 1.240 59.423 58.200 -0.029 0.000 0.999 178 S CB -0.424 62.733 63.200 -0.072 0.000 0.844 178 S HN 0.330 nan 8.310 nan 0.000 0.459 179 L N 2.056 123.304 121.223 0.041 0.000 1.989 179 L HA -0.086 4.254 4.340 0.001 0.000 0.211 179 L C 2.113 178.991 176.870 0.014 0.000 1.071 179 L CA 1.796 56.669 54.840 0.054 0.000 0.749 179 L CB -0.741 41.307 42.059 -0.018 0.000 0.890 179 L HN 0.222 nan 8.230 nan 0.000 0.431 180 K N -0.988 119.397 120.400 -0.025 0.000 2.097 180 K HA -0.101 4.219 4.320 0.001 0.000 0.205 180 K C 2.104 178.698 176.600 -0.010 0.000 1.050 180 K CA 1.448 57.719 56.287 -0.027 0.000 0.938 180 K CB -0.239 32.232 32.500 -0.049 0.000 0.718 180 K HN 0.505 nan 8.250 nan 0.000 0.442 181 S N 1.608 117.301 115.700 -0.013 0.000 2.382 181 S HA -0.101 4.370 4.470 0.001 0.000 0.228 181 S C 2.026 176.627 174.600 0.001 0.000 1.027 181 S CA 0.845 59.038 58.200 -0.012 0.000 0.991 181 S CB -0.563 62.623 63.200 -0.024 0.000 0.823 181 S HN 0.189 nan 8.310 nan 0.000 0.469 182 L N 0.732 121.963 121.223 0.012 0.000 2.275 182 L HA 0.071 4.411 4.340 0.001 0.000 0.215 182 L C 2.471 179.374 176.870 0.054 0.000 1.119 182 L CA 0.624 55.486 54.840 0.035 0.000 0.790 182 L CB -0.575 41.523 42.059 0.065 0.000 0.919 182 L HN 0.326 nan 8.230 nan 0.000 0.443 183 L N 0.033 121.286 121.223 0.050 0.000 2.189 183 L HA -0.221 4.119 4.340 0.001 0.000 0.214 183 L C 2.462 179.364 176.870 0.053 0.000 1.097 183 L CA 1.972 56.848 54.840 0.061 0.000 0.764 183 L CB -0.649 41.439 42.059 0.050 0.000 0.900 183 L HN 0.496 nan 8.230 nan 0.000 0.436 184 T N -4.026 110.550 114.554 0.036 0.000 3.107 184 T HA 0.085 4.435 4.350 0.001 0.000 0.249 184 T C 0.743 175.462 174.700 0.032 0.000 1.096 184 T CA -0.217 61.901 62.100 0.030 0.000 1.012 184 T CB 0.135 69.013 68.868 0.018 0.000 0.977 184 T HN 0.128 nan 8.240 nan 0.000 0.527 185 K N 0.000 120.424 120.400 0.040 0.000 2.780 185 K HA 0.000 4.320 4.320 0.001 0.000 0.191 185 K CA 0.000 56.311 56.287 0.040 0.000 0.838 185 K CB 0.000 32.519 32.500 0.032 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543