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 1lnu_1_H DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDGGGGSLV PRGSGGGGSE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.787 175.800 -0.022 0.000 0.967 1 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 1 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 2 E N 2.458 122.755 120.200 0.162 0.000 2.259 2 E HA 0.708 5.058 4.350 0.000 0.000 0.281 2 E C -0.641 176.116 176.600 0.262 0.000 1.037 2 E CA -0.227 56.271 56.400 0.163 0.000 0.854 2 E CB 1.318 31.099 29.700 0.135 0.000 1.051 2 E HN 0.724 nan 8.360 nan 0.000 0.409 3 A N 4.252 127.195 122.820 0.204 0.000 2.304 3 A HA 0.433 4.753 4.320 0.000 0.000 0.301 3 A C -0.339 177.409 177.584 0.274 0.000 1.132 3 A CA -0.616 51.563 52.037 0.236 0.000 0.819 3 A CB 0.913 19.999 19.000 0.142 0.000 1.094 3 A HN 0.677 nan 8.150 nan 0.000 0.492 4 Q N 0.803 120.807 119.800 0.340 0.000 2.230 4 Q HA 0.471 4.811 4.340 0.000 0.000 0.248 4 Q C -0.304 175.787 176.000 0.151 0.000 0.915 4 Q CA -0.309 55.598 55.803 0.173 0.000 0.900 4 Q CB 0.870 29.647 28.738 0.066 0.000 1.229 4 Q HN 0.656 nan 8.270 nan 0.000 0.439 5 K N 1.212 121.676 120.400 0.107 0.000 2.130 5 K HA 0.780 5.100 4.320 0.000 0.000 0.268 5 K C -0.999 175.686 176.600 0.141 0.000 0.983 5 K CA -0.842 55.519 56.287 0.124 0.000 0.893 5 K CB 1.506 34.068 32.500 0.102 0.000 1.066 5 K HN 0.503 nan 8.250 nan 0.000 0.450 6 A N 3.348 126.295 122.820 0.212 0.000 2.366 6 A HA 0.231 4.552 4.320 0.000 0.000 0.272 6 A C -0.582 177.183 177.584 0.302 0.000 1.135 6 A CA -0.649 51.573 52.037 0.308 0.000 0.804 6 A CB 0.195 19.431 19.000 0.393 0.000 1.064 6 A HN 0.765 nan 8.150 nan 0.000 0.499 7 K N 1.120 121.620 120.400 0.166 0.000 2.110 7 K HA 0.599 4.919 4.320 0.000 0.000 0.263 7 K C -0.194 176.209 176.600 -0.328 0.000 0.975 7 K CA -0.296 55.968 56.287 -0.038 0.000 0.895 7 K CB 1.908 34.366 32.500 -0.070 0.000 1.060 7 K HN 0.745 nan 8.250 nan 0.000 0.448 8 A N 2.736 125.201 122.820 -0.592 0.000 2.317 8 A HA 0.357 4.678 4.320 0.000 0.000 0.327 8 A C -0.649 176.634 177.584 -0.501 0.000 1.178 8 A CA -0.938 50.548 52.037 -0.918 0.000 0.817 8 A CB 0.431 18.845 19.000 -0.977 0.000 1.189 8 A HN 0.686 nan 8.150 nan 0.000 0.489 9 N N 1.769 120.068 118.700 -0.668 0.000 2.524 9 N HA 0.211 4.952 4.740 0.000 0.000 0.283 9 N C -0.419 174.842 175.510 -0.415 0.000 1.142 9 N CA -0.137 52.339 53.050 -0.956 0.000 0.984 9 N CB 0.865 37.855 38.487 -2.494 0.000 1.155 9 N HN 0.567 nan 8.380 nan 0.000 0.467 10 K N 0.721 121.087 120.400 -0.056 0.000 2.295 10 K HA 0.289 4.609 4.320 0.000 0.000 0.270 10 K C -0.064 176.874 176.600 0.563 0.000 1.011 10 K CA -0.324 56.089 56.287 0.211 0.000 0.953 10 K CB 0.616 33.200 32.500 0.141 0.000 0.956 10 K HN 0.579 nan 8.250 nan 0.000 0.477 11 A N 2.524 125.551 122.820 0.346 0.000 2.362 11 A HA 0.227 4.547 4.320 0.000 0.000 0.276 11 A C 0.343 177.963 177.584 0.059 0.000 1.153 11 A CA -0.764 51.400 52.037 0.212 0.000 0.813 11 A CB 0.015 19.070 19.000 0.091 0.000 1.081 11 A HN 0.608 nan 8.150 nan 0.000 0.507 12 V N 1.831 121.717 119.914 -0.046 0.000 3.061 12 V HA 0.009 4.129 4.120 0.000 0.000 0.306 12 V C 1.135 177.143 176.094 -0.143 0.000 1.118 12 V CA 0.882 63.083 62.300 -0.164 0.000 1.231 12 V CB -0.362 31.291 31.823 -0.283 0.000 0.956 12 V HN 1.123 nan 8.190 nan 0.000 0.499 13 D N 3.403 123.708 120.400 -0.158 0.000 4.769 13 D HA -0.282 4.358 4.640 0.000 0.000 0.434 13 D C 1.308 177.543 176.300 -0.109 0.000 1.471 13 D CA 3.944 57.870 54.000 -0.123 0.000 1.222 13 D CB -0.806 39.917 40.800 -0.129 0.000 0.703 13 D HN 2.493 nan 8.370 nan 0.000 0.751 14 G N -1.540 107.189 108.800 -0.120 0.000 2.368 14 G HA2 -0.080 3.880 3.960 0.000 0.000 0.290 14 G HA3 -0.080 3.880 3.960 0.000 0.000 0.290 14 G C 0.906 175.741 174.900 -0.108 0.000 1.098 14 G CA 0.694 45.722 45.100 -0.121 0.000 1.073 14 G HN 0.889 nan 8.290 nan 0.000 0.511 15 G N 0.353 109.096 108.800 -0.096 0.000 2.663 15 G HA2 0.279 4.239 3.960 0.000 0.000 0.222 15 G HA3 0.279 4.239 3.960 0.000 0.000 0.222 15 G C 1.715 176.567 174.900 -0.081 0.000 1.146 15 G CA 2.034 47.086 45.100 -0.081 0.000 0.764 15 G HN 2.475 nan 8.290 nan 0.000 0.608 16 G N -1.648 107.098 108.800 -0.091 0.000 2.330 16 G HA2 0.352 4.312 3.960 0.000 0.000 0.125 16 G HA3 0.352 4.312 3.960 0.000 0.000 0.125 16 G C 0.400 175.253 174.900 -0.078 0.000 1.060 16 G CA 0.023 45.068 45.100 -0.092 0.000 0.743 16 G HN 1.174 nan 8.290 nan 0.000 0.480 17 G N 0.322 109.074 108.800 -0.079 0.000 2.305 17 G HA2 0.441 4.402 3.960 0.000 0.000 0.243 17 G HA3 0.441 4.402 3.960 0.000 0.000 0.243 17 G C 0.693 175.561 174.900 -0.052 0.000 1.288 17 G CA 0.897 45.960 45.100 -0.062 0.000 0.901 17 G HN 1.369 nan 8.290 nan 0.000 0.516 18 S N 3.339 119.018 115.700 -0.035 0.000 2.700 18 S HA 0.138 4.608 4.470 0.000 0.000 0.321 18 S C 0.691 175.284 174.600 -0.011 0.000 1.161 18 S CA -0.914 57.274 58.200 -0.020 0.000 1.078 18 S CB -0.314 62.878 63.200 -0.013 0.000 1.302 18 S HN 0.393 nan 8.310 nan 0.000 0.540 19 L N 6.532 127.751 121.223 -0.007 0.000 2.515 19 L HA 0.170 4.510 4.340 0.000 0.000 0.281 19 L C 0.487 177.369 176.870 0.020 0.000 1.131 19 L CA 0.235 55.079 54.840 0.007 0.000 0.905 19 L CB 0.051 42.119 42.059 0.016 0.000 1.246 19 L HN 0.441 nan 8.230 nan 0.000 0.463 20 V N 7.234 127.157 119.914 0.014 0.000 2.975 20 V HA -0.095 4.025 4.120 0.000 0.000 0.300 20 V C -1.451 174.658 176.094 0.025 0.000 1.186 20 V CA -0.740 61.570 62.300 0.017 0.000 1.311 20 V CB -0.255 31.575 31.823 0.012 0.000 0.917 20 V HN 0.692 nan 8.190 nan 0.000 0.512 21 P HA 0.039 nan 4.420 nan 0.000 0.266 21 P C 0.094 177.411 177.300 0.029 0.000 1.180 21 P CA 0.448 63.565 63.100 0.028 0.000 0.765 21 P CB 0.456 32.169 31.700 0.022 0.000 0.806 22 R N 1.580 122.099 120.500 0.033 0.000 2.548 22 R HA 0.548 4.888 4.340 0.000 0.000 0.107 22 R C 0.511 176.826 176.300 0.026 0.000 1.296 22 R CA -0.105 56.014 56.100 0.032 0.000 1.097 22 R CB -0.340 29.986 30.300 0.043 0.000 0.937 22 R HN 0.511 nan 8.270 nan 0.000 0.400 23 G N 1.354 110.171 108.800 0.027 0.000 3.881 23 G HA2 0.379 4.339 3.960 0.000 0.000 0.319 23 G HA3 0.379 4.339 3.960 0.000 0.000 0.319 23 G C -0.362 174.550 174.900 0.019 0.000 1.472 23 G CA -0.263 44.849 45.100 0.020 0.000 0.851 23 G HN 0.181 nan 8.290 nan 0.000 0.495 24 S N -0.369 115.343 115.700 0.019 0.000 2.305 24 S HA 0.857 5.327 4.470 0.000 0.000 0.239 24 S C 0.929 175.531 174.600 0.004 0.000 1.259 24 S CA 0.323 58.532 58.200 0.014 0.000 0.998 24 S CB 0.732 63.943 63.200 0.018 0.000 0.967 24 S HN 1.170 nan 8.310 nan 0.000 0.469 25 G N -2.393 106.405 108.800 -0.002 0.000 2.548 25 G HA2 0.604 4.564 3.960 0.000 0.000 0.301 25 G HA3 0.604 4.564 3.960 0.000 0.000 0.301 25 G C -0.594 174.298 174.900 -0.012 0.000 1.349 25 G CA 0.024 45.120 45.100 -0.007 0.000 0.792 25 G HN 1.093 nan 8.290 nan 0.000 0.481 26 G N -2.514 106.278 108.800 -0.013 0.000 2.498 26 G HA2 0.613 4.573 3.960 0.000 0.000 0.181 26 G HA3 0.613 4.573 3.960 0.000 0.000 0.181 26 G C 0.779 175.672 174.900 -0.012 0.000 1.169 26 G CA 1.410 46.501 45.100 -0.015 0.000 0.992 26 G HN 2.484 nan 8.290 nan 0.000 0.490 27 G N -1.203 107.591 108.800 -0.010 0.000 2.143 27 G HA2 0.477 4.437 3.960 0.000 0.000 0.248 27 G HA3 0.477 4.437 3.960 0.000 0.000 0.248 27 G C 1.244 176.140 174.900 -0.007 0.000 0.991 27 G CA 1.206 46.301 45.100 -0.008 0.000 0.689 27 G HN 2.730 nan 8.290 nan 0.000 0.522 28 G N -2.025 106.770 108.800 -0.009 0.000 2.496 28 G HA2 0.595 4.555 3.960 0.000 0.000 0.220 28 G HA3 0.595 4.555 3.960 0.000 0.000 0.220 28 G C -0.348 174.549 174.900 -0.003 0.000 3.253 28 G CA 0.532 45.629 45.100 -0.005 0.000 0.843 28 G HN 1.430 nan 8.290 nan 0.000 0.512 29 S N 0.154 115.851 115.700 -0.005 0.000 3.319 29 S HA 0.806 5.276 4.470 0.000 0.000 0.310 29 S C -0.358 174.236 174.600 -0.010 0.000 1.223 29 S CA -0.405 57.798 58.200 0.006 0.000 1.189 29 S CB 1.684 64.877 63.200 -0.011 0.000 1.514 29 S HN 0.647 nan 8.310 nan 0.000 0.554 30 E N -0.172 119.988 120.200 -0.067 0.000 2.090 30 E HA 0.327 4.677 4.350 0.000 0.000 0.221 30 E C -1.826 174.519 176.600 -0.426 0.000 1.323 30 E CA -0.862 55.413 56.400 -0.208 0.000 0.934 30 E CB 0.899 30.489 29.700 -0.183 0.000 1.828 30 E HN 0.533 nan 8.360 nan 0.000 0.519 31 R N 1.440 121.553 120.500 -0.644 0.000 2.280 31 R HA 0.498 4.838 4.340 0.000 0.000 0.326 31 R C -0.654 175.062 176.300 -0.975 0.000 1.080 31 R CA -0.513 55.214 56.100 -0.623 0.000 1.002 31 R CB 0.359 30.497 30.300 -0.270 0.000 1.136 31 R HN 0.330 nan 8.270 nan 0.000 0.509 32 H N 2.657 121.340 119.070 -0.645 0.000 2.821 32 H HA 0.456 5.012 4.556 0.000 0.000 0.373 32 H C -0.962 173.744 175.328 -1.037 0.000 1.165 32 H CA -1.172 54.503 56.048 -0.623 0.000 1.154 32 H CB 1.785 31.384 29.762 -0.272 0.000 1.765 32 H HN 0.369 nan 8.280 nan 0.000 0.549 33 F N 0.392 120.428 119.950 0.144 0.000 2.547 33 F HA 0.435 4.962 4.527 0.000 0.000 0.316 33 F C -0.283 175.565 175.800 0.081 0.000 1.121 33 F CA -0.815 57.230 58.000 0.074 0.000 0.911 33 F CB 1.871 40.945 39.000 0.124 0.000 1.179 33 F HN 0.080 nan 8.300 nan 0.000 0.443 34 V N 3.197 123.216 119.914 0.175 0.000 2.588 34 V HA 0.400 4.520 4.120 0.000 0.000 0.304 34 V C -1.382 174.828 176.094 0.195 0.000 1.042 34 V CA -1.083 61.307 62.300 0.151 0.000 0.877 34 V CB 1.953 33.804 31.823 0.047 0.000 0.996 34 V HN 0.675 nan 8.190 nan 0.000 0.425 35 Y N 3.324 123.729 120.300 0.174 0.000 2.429 35 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 35 Y C -0.116 175.908 175.900 0.207 0.000 1.004 35 Y CA -0.317 57.924 58.100 0.235 0.000 1.075 35 Y CB 1.958 40.571 38.460 0.256 0.000 1.214 35 Y HN 0.683 nan 8.280 nan 0.000 0.455 36 Q N 6.132 125.760 119.800 -0.286 0.000 2.263 36 Q HA 0.353 4.693 4.340 0.000 0.000 0.262 36 Q C -2.379 173.630 176.000 0.015 0.000 0.984 36 Q CA -0.642 55.149 55.803 -0.020 0.000 0.813 36 Q CB 1.588 30.304 28.738 -0.037 0.000 1.299 36 Q HN 0.674 nan 8.270 nan 0.000 0.428 37 F N 5.484 125.442 119.950 0.013 0.000 2.546 37 F HA 0.761 5.288 4.527 0.000 0.000 0.320 37 F C -1.298 174.441 175.800 -0.101 0.000 1.076 37 F CA -0.715 57.227 58.000 -0.097 0.000 0.928 37 F CB 1.787 40.769 39.000 -0.030 0.000 1.189 37 F HN 0.627 nan 8.300 nan 0.000 0.465 38 M N 3.978 122.719 119.600 -1.432 0.000 2.325 38 M HA 0.437 4.917 4.480 0.000 0.000 0.285 38 M C -0.931 174.767 176.300 -1.002 0.000 1.119 38 M CA -0.756 53.987 55.300 -0.928 0.000 0.959 38 M CB 1.536 33.873 32.600 -0.437 0.000 1.737 38 M HN 0.739 nan 8.290 nan 0.000 0.486 39 G N 2.609 111.043 108.800 -0.609 0.000 3.939 39 G HA2 0.326 4.286 3.960 0.000 0.000 0.268 39 G HA3 0.326 4.286 3.960 0.000 0.000 0.268 39 G C -0.035 174.697 174.900 -0.280 0.000 1.172 39 G CA -0.428 44.445 45.100 -0.378 0.000 1.614 39 G HN 0.853 nan 8.290 nan 0.000 0.639 40 E N -0.413 119.576 120.200 -0.353 0.000 2.366 40 E HA 0.304 4.654 4.350 0.000 0.000 0.266 40 E C -0.172 176.220 176.600 -0.347 0.000 1.015 40 E CA -0.705 55.496 56.400 -0.332 0.000 0.906 40 E CB 0.478 29.982 29.700 -0.327 0.000 0.979 40 E HN 0.255 nan 8.360 nan 0.000 0.443 41 c N 3.052 121.436 118.600 -0.361 0.000 2.442 41 c HA 0.443 5.013 4.570 0.000 0.000 0.335 41 c C -0.856 172.834 174.090 -0.668 0.000 1.134 41 c CA -1.342 54.837 56.329 -0.250 0.000 1.344 41 c CB -1.268 41.325 42.510 0.140 0.000 1.956 41 c HN 0.667 nan 8.230 nan 0.000 0.438 42 Y N 2.442 122.530 120.300 -0.353 0.000 2.496 42 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 42 Y C 0.351 176.037 175.900 -0.357 0.000 1.080 42 Y CA -0.030 57.897 58.100 -0.288 0.000 1.355 42 Y CB -0.016 38.377 38.460 -0.112 0.000 1.193 42 Y HN 0.626 nan 8.280 nan 0.000 0.523 43 F N 0.948 120.994 119.950 0.160 0.000 2.458 43 F HA 0.646 5.173 4.527 0.000 0.000 0.330 43 F C 0.374 176.230 175.800 0.094 0.000 1.082 43 F CA -0.895 57.159 58.000 0.091 0.000 0.995 43 F CB 2.076 41.142 39.000 0.110 0.000 1.170 43 F HN 0.295 nan 8.300 nan 0.000 0.478 44 T N 2.593 117.280 114.554 0.222 0.000 3.105 44 T HA 0.260 4.610 4.350 0.000 0.000 0.321 44 T C -0.896 173.857 174.700 0.088 0.000 1.135 44 T CA -0.700 61.486 62.100 0.144 0.000 1.053 44 T CB 0.611 69.541 68.868 0.103 0.000 1.133 44 T HN 0.805 nan 8.240 nan 0.000 0.463 45 N N 2.995 121.745 118.700 0.083 0.000 2.610 45 N HA -0.171 4.569 4.740 0.000 0.000 0.271 45 N C 0.614 176.142 175.510 0.031 0.000 1.146 45 N CA 2.253 55.336 53.050 0.055 0.000 0.711 45 N CB -1.181 37.329 38.487 0.038 0.000 0.883 45 N HN 1.815 nan 8.380 nan 0.000 0.548 46 G N 1.275 110.105 108.800 0.050 0.000 2.547 46 G HA2 -0.330 3.630 3.960 0.000 0.000 0.271 46 G HA3 -0.330 3.630 3.960 0.000 0.000 0.271 46 G C 0.367 175.123 174.900 -0.239 0.000 1.209 46 G CA 0.800 45.897 45.100 -0.005 0.000 0.959 46 G HN 1.090 nan 8.290 nan 0.000 0.563 47 T N 0.159 114.533 114.554 -0.300 0.000 3.258 47 T HA 0.464 4.814 4.350 0.000 0.000 0.259 47 T C 1.540 176.174 174.700 -0.109 0.000 0.963 47 T CA 1.081 62.972 62.100 -0.348 0.000 0.919 47 T CB -0.137 68.491 68.868 -0.401 0.000 1.110 47 T HN 0.503 nan 8.240 nan 0.000 0.550 48 Q N 0.728 120.493 119.800 -0.058 0.000 2.250 48 Q HA 0.279 4.619 4.340 0.000 0.000 0.200 48 Q C 1.211 177.212 176.000 0.001 0.000 0.941 48 Q CA 0.573 56.366 55.803 -0.017 0.000 0.872 48 Q CB 0.460 29.195 28.738 -0.005 0.000 0.965 48 Q HN 0.225 nan 8.270 nan 0.000 0.480 49 R N 0.895 121.402 120.500 0.012 0.000 2.513 49 R HA 0.358 4.698 4.340 0.000 0.000 0.283 49 R C -1.397 174.923 176.300 0.032 0.000 1.535 49 R CA -0.148 55.966 56.100 0.022 0.000 1.315 49 R CB 0.320 30.634 30.300 0.023 0.000 1.163 49 R HN 0.070 nan 8.270 nan 0.000 0.573 50 I N 2.341 122.923 120.570 0.021 0.000 2.577 50 I HA 0.400 4.570 4.170 0.000 0.000 0.300 50 I C 0.152 176.277 176.117 0.013 0.000 0.990 50 I CA -0.697 60.593 61.300 -0.016 0.000 1.283 50 I CB 1.510 39.498 38.000 -0.020 0.000 1.411 50 I HN 0.385 nan 8.210 nan 0.000 0.515 51 R N 4.575 125.091 120.500 0.027 0.000 2.518 51 R HA 0.282 4.623 4.340 0.000 0.000 0.296 51 R C -1.960 174.464 176.300 0.206 0.000 1.080 51 R CA -0.614 55.542 56.100 0.094 0.000 0.922 51 R CB 1.114 31.432 30.300 0.031 0.000 1.184 51 R HN 0.538 nan 8.270 nan 0.000 0.445 52 Y N 4.583 124.934 120.300 0.085 0.000 2.326 52 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 52 Y C -1.149 174.879 175.900 0.214 0.000 1.023 52 Y CA -0.322 57.855 58.100 0.129 0.000 1.143 52 Y CB 1.440 39.976 38.460 0.127 0.000 1.183 52 Y HN 0.285 nan 8.280 nan 0.000 0.485 53 V N 5.440 125.233 119.914 -0.202 0.000 2.488 53 V HA 0.309 4.429 4.120 0.000 0.000 0.293 53 V C -0.617 175.307 176.094 -0.282 0.000 1.027 53 V CA -0.887 61.350 62.300 -0.105 0.000 0.862 53 V CB 1.734 33.574 31.823 0.028 0.000 1.008 53 V HN 0.835 nan 8.190 nan 0.000 0.428 54 T N 2.857 117.328 114.554 -0.139 0.000 2.767 54 T HA 0.779 5.129 4.350 0.000 0.000 0.288 54 T C -0.323 174.418 174.700 0.069 0.000 0.963 54 T CA -0.834 61.186 62.100 -0.134 0.000 1.019 54 T CB 1.212 70.188 68.868 0.180 0.000 0.923 54 T HN 0.643 nan 8.240 nan 0.000 0.468 55 R N 1.752 122.143 120.500 -0.181 0.000 2.686 55 R HA 0.545 4.885 4.340 0.000 0.000 0.286 55 R C -1.550 174.692 176.300 -0.098 0.000 0.969 55 R CA -0.968 55.139 56.100 0.011 0.000 0.898 55 R CB 1.669 31.948 30.300 -0.034 0.000 1.183 55 R HN 0.595 nan 8.270 nan 0.000 0.456 56 Y N 1.936 122.320 120.300 0.139 0.000 2.331 56 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 56 Y C -0.353 175.615 175.900 0.114 0.000 0.960 56 Y CA -1.044 57.184 58.100 0.212 0.000 1.130 56 Y CB 1.233 39.885 38.460 0.320 0.000 1.164 56 Y HN 0.356 nan 8.280 nan 0.000 0.458 57 I N 3.847 124.473 120.570 0.093 0.000 2.404 57 I HA 0.245 4.415 4.170 0.000 0.000 0.293 57 I C -0.945 175.182 176.117 0.017 0.000 0.992 57 I CA -1.029 60.345 61.300 0.122 0.000 1.149 57 I CB 1.138 39.154 38.000 0.026 0.000 1.315 57 I HN 0.458 nan 8.210 nan 0.000 0.446 58 Y N 7.475 127.822 120.300 0.079 0.000 2.328 58 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 58 Y C 0.979 176.913 175.900 0.058 0.000 1.008 58 Y CA -0.334 57.771 58.100 0.009 0.000 1.129 58 Y CB 0.431 38.861 38.460 -0.050 0.000 1.185 58 Y HN 0.759 nan 8.280 nan 0.000 0.476 59 N N 3.107 121.512 118.700 -0.491 0.000 2.635 59 N HA -0.369 4.371 4.740 0.000 0.000 0.174 59 N C 0.573 175.991 175.510 -0.153 0.000 0.435 59 N CA 2.267 55.076 53.050 -0.402 0.000 1.657 59 N CB -0.751 37.414 38.487 -0.537 0.000 1.371 59 N HN 0.821 nan 8.380 nan 0.000 0.396 60 R N 1.935 122.376 120.500 -0.098 0.000 2.569 60 R HA 0.229 4.569 4.340 0.000 0.000 0.422 60 R C -0.845 175.465 176.300 0.017 0.000 0.980 60 R CA 0.016 56.096 56.100 -0.032 0.000 1.164 60 R CB 0.618 30.897 30.300 -0.034 0.000 1.520 60 R HN 0.415 nan 8.270 nan 0.000 0.567 61 E N 1.244 121.481 120.200 0.062 0.000 2.176 61 E HA 0.076 4.426 4.350 0.000 0.000 0.267 61 E C -1.247 175.470 176.600 0.195 0.000 0.893 61 E CA -0.513 55.958 56.400 0.118 0.000 0.761 61 E CB 1.444 31.228 29.700 0.141 0.000 1.133 61 E HN 0.134 nan 8.360 nan 0.000 0.409 62 E N 4.396 124.687 120.200 0.153 0.000 2.406 62 E HA -0.090 4.260 4.350 0.000 0.000 0.258 62 E C -0.270 176.464 176.600 0.223 0.000 1.043 62 E CA 0.110 56.611 56.400 0.169 0.000 0.929 62 E CB 0.355 30.112 29.700 0.095 0.000 0.969 62 E HN 0.671 nan 8.360 nan 0.000 0.462 63 Y N 3.277 123.672 120.300 0.158 0.000 2.535 63 Y HA 0.383 4.933 4.550 0.000 0.000 0.266 63 Y C -0.300 175.663 175.900 0.105 0.000 1.088 63 Y CA -0.319 57.857 58.100 0.128 0.000 1.285 63 Y CB 0.532 39.073 38.460 0.135 0.000 1.166 63 Y HN 0.140 nan 8.280 nan 0.000 0.525 64 V N 2.133 121.702 119.914 -0.576 0.000 3.007 64 V HA 0.597 4.717 4.120 0.000 0.000 0.311 64 V C -0.866 175.224 176.094 -0.006 0.000 1.120 64 V CA -1.099 60.951 62.300 -0.417 0.000 0.980 64 V CB 2.396 33.720 31.823 -0.833 0.000 1.033 64 V HN 0.333 nan 8.190 nan 0.000 0.429 65 R N 1.710 122.292 120.500 0.137 0.000 2.752 65 R HA 0.562 4.902 4.340 0.000 0.000 0.271 65 R C -2.460 174.078 176.300 0.397 0.000 1.026 65 R CA -0.644 55.631 56.100 0.292 0.000 0.901 65 R CB 2.416 32.802 30.300 0.144 0.000 1.243 65 R HN 0.741 nan 8.270 nan 0.000 0.463 66 Y N 1.738 122.198 120.300 0.268 0.000 2.315 66 Y HA 0.340 4.890 4.550 0.000 0.000 0.324 66 Y C -1.592 174.354 175.900 0.076 0.000 1.062 66 Y CA -0.680 57.530 58.100 0.184 0.000 1.159 66 Y CB 1.480 40.095 38.460 0.259 0.000 1.145 66 Y HN 0.566 nan 8.280 nan 0.000 0.442 67 D N 2.723 122.791 120.400 -0.554 0.000 2.181 67 D HA 0.164 4.804 4.640 0.000 0.000 0.248 67 D C 0.378 176.324 176.300 -0.589 0.000 1.020 67 D CA 0.022 53.794 54.000 -0.380 0.000 0.891 67 D CB 2.648 43.311 40.800 -0.227 0.000 1.187 67 D HN 0.647 nan 8.370 nan 0.000 0.443 68 S N 1.249 116.849 115.700 -0.166 0.000 2.436 68 S HA -0.092 4.378 4.470 0.000 0.000 0.228 68 S C 0.670 175.225 174.600 -0.074 0.000 1.014 68 S CA 0.676 58.870 58.200 -0.011 0.000 0.950 68 S CB 0.118 63.419 63.200 0.168 0.000 0.784 68 S HN 0.408 nan 8.310 nan 0.000 0.504 69 D N 0.405 120.743 120.400 -0.103 0.000 2.328 69 D HA 0.156 4.796 4.640 0.000 0.000 0.226 69 D C 1.251 177.488 176.300 -0.105 0.000 1.066 69 D CA 0.187 54.138 54.000 -0.082 0.000 0.861 69 D CB 0.541 41.298 40.800 -0.072 0.000 0.912 69 D HN 0.273 nan 8.370 nan 0.000 0.521 70 V N -0.732 119.079 119.914 -0.173 0.000 2.911 70 V HA 0.283 4.403 4.120 0.000 0.000 0.237 70 V C 1.739 177.737 176.094 -0.161 0.000 1.156 70 V CA 0.865 63.065 62.300 -0.166 0.000 1.180 70 V CB 0.290 31.989 31.823 -0.207 0.000 0.932 70 V HN 0.277 nan 8.190 nan 0.000 0.483 71 G N 1.446 110.091 108.800 -0.258 0.000 2.141 71 G HA2 -0.186 3.774 3.960 0.000 0.000 0.231 71 G HA3 -0.186 3.774 3.960 0.000 0.000 0.231 71 G C -0.013 174.851 174.900 -0.060 0.000 0.984 71 G CA 0.414 45.448 45.100 -0.110 0.000 0.660 71 G HN 0.749 nan 8.290 nan 0.000 0.525 72 E N -0.955 119.092 120.200 -0.256 0.000 2.409 72 E HA 0.454 4.804 4.350 0.000 0.000 0.280 72 E C -1.002 175.523 176.600 -0.125 0.000 1.079 72 E CA -1.252 55.100 56.400 -0.081 0.000 0.840 72 E CB 0.469 30.182 29.700 0.021 0.000 1.309 72 E HN 0.202 nan 8.360 nan 0.000 0.447 73 H N 1.291 120.533 119.070 0.287 0.000 2.803 73 H HA 0.314 4.870 4.556 0.000 0.000 0.330 73 H C -0.271 175.111 175.328 0.090 0.000 1.057 73 H CA -0.105 56.098 56.048 0.258 0.000 1.458 73 H CB 0.544 30.508 29.762 0.338 0.000 1.470 73 H HN 0.163 nan 8.280 nan 0.000 0.560 74 R N 1.423 122.011 120.500 0.146 0.000 2.561 74 R HA 0.411 4.751 4.340 0.000 0.000 0.297 74 R C -0.429 175.894 176.300 0.037 0.000 0.969 74 R CA -0.996 55.139 56.100 0.059 0.000 0.879 74 R CB 2.169 32.476 30.300 0.013 0.000 1.178 74 R HN 0.712 nan 8.270 nan 0.000 0.445 75 A N 2.260 125.084 122.820 0.007 0.000 2.488 75 A HA 0.107 4.427 4.320 0.000 0.000 0.249 75 A C 1.158 178.748 177.584 0.010 0.000 1.083 75 A CA -0.200 51.829 52.037 -0.014 0.000 0.768 75 A CB 0.520 19.511 19.000 -0.015 0.000 1.017 75 A HN 0.614 nan 8.150 nan 0.000 0.496 76 V N 2.550 122.475 119.914 0.018 0.000 3.354 76 V HA 0.216 4.336 4.120 0.000 0.000 0.258 76 V C 0.756 176.884 176.094 0.056 0.000 1.159 76 V CA 1.988 64.310 62.300 0.037 0.000 1.125 76 V CB -0.537 31.313 31.823 0.046 0.000 0.774 76 V HN 1.297 nan 8.190 nan 0.000 0.464 77 T N -4.204 110.395 114.554 0.076 0.000 2.932 77 T HA 0.376 4.726 4.350 0.000 0.000 0.318 77 T C 0.438 175.185 174.700 0.078 0.000 1.265 77 T CA -0.324 61.828 62.100 0.086 0.000 1.036 77 T CB 1.717 70.663 68.868 0.130 0.000 1.209 77 T HN 0.044 nan 8.240 nan 0.000 0.484 78 E N 1.364 121.595 120.200 0.051 0.000 2.172 78 E HA -0.194 4.156 4.350 0.000 0.000 0.213 78 E C 1.902 178.521 176.600 0.030 0.000 1.051 78 E CA 2.038 58.456 56.400 0.030 0.000 0.860 78 E CB -0.744 28.968 29.700 0.020 0.000 0.755 78 E HN 0.796 nan 8.360 nan 0.000 0.462 79 L N -1.774 119.478 121.223 0.047 0.000 2.700 79 L HA 0.174 4.514 4.340 0.000 0.000 0.240 79 L C 1.741 178.682 176.870 0.119 0.000 1.162 79 L CA 1.486 56.339 54.840 0.022 0.000 0.874 79 L CB -1.031 40.998 42.059 -0.050 0.000 1.001 79 L HN -0.002 nan 8.230 nan 0.000 0.447 80 G N -0.955 107.928 108.800 0.138 0.000 2.559 80 G HA2 -0.044 3.916 3.960 0.000 0.000 0.209 80 G HA3 -0.044 3.916 3.960 0.000 0.000 0.209 80 G C 1.532 176.396 174.900 -0.060 0.000 1.151 80 G CA -0.137 45.026 45.100 0.105 0.000 0.824 80 G HN 0.166 nan 8.290 nan 0.000 0.543 81 R N 1.419 121.894 120.500 -0.042 0.000 2.224 81 R HA -0.188 4.152 4.340 0.000 0.000 0.255 81 R C 0.157 176.390 176.300 -0.111 0.000 1.130 81 R CA 2.150 58.212 56.100 -0.063 0.000 0.957 81 R CB -2.087 28.191 30.300 -0.037 0.000 0.907 81 R HN 0.313 nan 8.270 nan 0.000 0.446 82 P HA -0.143 nan 4.420 nan 0.000 0.213 82 P C 0.777 177.918 177.300 -0.265 0.000 1.176 82 P CA 1.658 64.664 63.100 -0.156 0.000 0.919 82 P CB -0.225 31.385 31.700 -0.150 0.000 0.791 83 D N -0.685 119.455 120.400 -0.432 0.000 2.117 83 D HA -0.128 4.512 4.640 0.000 0.000 0.197 83 D C 2.012 177.716 176.300 -0.994 0.000 0.987 83 D CA 1.638 55.045 54.000 -0.988 0.000 0.829 83 D CB -1.161 38.895 40.800 -1.240 0.000 0.961 83 D HN 0.118 nan 8.370 nan 0.000 0.460 84 A N 1.193 123.710 122.820 -0.506 0.000 1.902 84 A HA -0.191 4.129 4.320 0.000 0.000 0.217 84 A C 2.086 179.629 177.584 -0.068 0.000 1.181 84 A CA 1.315 53.228 52.037 -0.208 0.000 0.623 84 A CB -0.257 18.696 19.000 -0.078 0.000 0.818 84 A HN 0.038 nan 8.150 nan 0.000 0.443 85 E N -1.249 118.902 120.200 -0.082 0.000 2.028 85 E HA -0.152 4.198 4.350 0.000 0.000 0.190 85 E C 1.911 178.542 176.600 0.051 0.000 0.984 85 E CA 1.283 57.687 56.400 0.006 0.000 0.800 85 E CB -0.639 29.064 29.700 0.005 0.000 0.758 85 E HN 0.721 nan 8.360 nan 0.000 0.448 86 Y N 0.804 121.029 120.300 -0.125 0.000 2.097 86 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 86 Y C 2.019 177.986 175.900 0.112 0.000 1.152 86 Y CA 1.570 59.644 58.100 -0.043 0.000 1.136 86 Y CB -0.527 37.870 38.460 -0.106 0.000 0.975 86 Y HN 0.075 nan 8.280 nan 0.000 0.498 87 W N 0.364 121.589 121.300 -0.125 0.000 2.421 87 W HA -0.148 4.512 4.660 0.000 0.000 0.270 87 W C 1.860 178.387 176.519 0.014 0.000 1.233 87 W CA 1.036 58.255 57.345 -0.209 0.000 1.226 87 W CB -1.264 27.916 29.460 -0.466 0.000 1.121 87 W HN 0.193 nan 8.180 nan 0.000 0.579 88 N N -0.444 118.426 118.700 0.282 0.000 2.463 88 N HA -0.089 4.651 4.740 0.000 0.000 0.181 88 N C 1.867 177.444 175.510 0.111 0.000 1.078 88 N CA 1.326 54.529 53.050 0.256 0.000 0.902 88 N CB -0.147 38.465 38.487 0.208 0.000 0.970 88 N HN 0.142 nan 8.380 nan 0.000 0.451 89 S N -0.938 114.782 115.700 0.033 0.000 2.456 89 S HA 0.123 4.593 4.470 0.000 0.000 0.224 89 S C 0.787 175.355 174.600 -0.054 0.000 1.035 89 S CA 0.055 58.250 58.200 -0.009 0.000 0.940 89 S CB 0.226 63.422 63.200 -0.008 0.000 0.799 89 S HN -0.033 nan 8.310 nan 0.000 0.508 90 Q N 2.118 121.839 119.800 -0.131 0.000 2.337 90 Q HA 0.344 4.684 4.340 0.000 0.000 0.255 90 Q C -2.049 173.922 176.000 -0.049 0.000 0.997 90 Q CA -2.154 53.572 55.803 -0.129 0.000 0.925 90 Q CB 1.370 29.952 28.738 -0.260 0.000 1.212 90 Q HN 0.236 nan 8.270 nan 0.000 0.436 91 P HA -0.176 nan 4.420 nan 0.000 0.218 91 P C 0.757 178.047 177.300 -0.017 0.000 1.148 91 P CA 1.146 64.242 63.100 -0.007 0.000 0.822 91 P CB 0.475 32.173 31.700 -0.004 0.000 0.784 92 E N -0.729 119.453 120.200 -0.031 0.000 2.110 92 E HA -0.137 4.213 4.350 0.000 0.000 0.193 92 E C 2.021 178.590 176.600 -0.051 0.000 0.988 92 E CA 1.075 57.453 56.400 -0.037 0.000 0.804 92 E CB -0.505 29.174 29.700 -0.035 0.000 0.745 92 E HN 0.378 nan 8.360 nan 0.000 0.458 93 I N 0.117 120.651 120.570 -0.061 0.000 2.499 93 I HA -0.130 4.040 4.170 0.000 0.000 0.243 93 I C 2.486 178.603 176.117 0.000 0.000 1.085 93 I CA 0.232 61.485 61.300 -0.078 0.000 1.422 93 I CB -0.097 37.831 38.000 -0.121 0.000 1.165 93 I HN 0.006 nan 8.210 nan 0.000 0.440 94 L N 0.726 121.995 121.223 0.077 0.000 2.275 94 L HA -0.103 4.237 4.340 0.000 0.000 0.215 94 L C 2.300 179.190 176.870 0.033 0.000 1.119 94 L CA 1.488 56.413 54.840 0.141 0.000 0.790 94 L CB -0.263 41.900 42.059 0.173 0.000 0.919 94 L HN 0.135 nan 8.230 nan 0.000 0.443 95 E N -0.535 119.670 120.200 0.008 0.000 2.230 95 E HA -0.127 4.223 4.350 0.000 0.000 0.192 95 E C 2.124 178.701 176.600 -0.038 0.000 0.987 95 E CA 0.389 56.783 56.400 -0.009 0.000 0.841 95 E CB 0.022 29.719 29.700 -0.006 0.000 0.783 95 E HN 0.467 nan 8.360 nan 0.000 0.481 96 R N 0.317 120.788 120.500 -0.049 0.000 2.073 96 R HA -0.057 4.283 4.340 0.000 0.000 0.229 96 R C 2.045 178.287 176.300 -0.097 0.000 1.120 96 R CA 1.726 57.785 56.100 -0.067 0.000 0.967 96 R CB -0.103 30.157 30.300 -0.067 0.000 0.862 96 R HN 0.007 nan 8.270 nan 0.000 0.436 97 T N 0.482 114.970 114.554 -0.110 0.000 2.708 97 T HA -0.140 4.210 4.350 0.000 0.000 0.266 97 T C 1.693 176.218 174.700 -0.293 0.000 1.037 97 T CA 1.541 63.531 62.100 -0.185 0.000 1.146 97 T CB -0.285 68.456 68.868 -0.211 0.000 0.865 97 T HN 0.196 nan 8.240 nan 0.000 0.435 98 R N 1.482 121.844 120.500 -0.231 0.000 2.261 98 R HA 0.017 4.357 4.340 0.000 0.000 0.236 98 R C 1.960 178.216 176.300 -0.073 0.000 1.141 98 R CA 1.297 57.349 56.100 -0.080 0.000 1.001 98 R CB -0.516 29.796 30.300 0.020 0.000 0.866 98 R HN 0.392 nan 8.270 nan 0.000 0.468 99 A N -0.434 122.315 122.820 -0.119 0.000 2.147 99 A HA 0.075 4.395 4.320 0.000 0.000 0.211 99 A C 1.514 178.977 177.584 -0.200 0.000 1.160 99 A CA 0.326 52.292 52.037 -0.117 0.000 0.781 99 A CB -0.071 18.877 19.000 -0.086 0.000 0.842 99 A HN 0.434 nan 8.150 nan 0.000 0.475 100 E N -0.204 119.796 120.200 -0.333 0.000 2.401 100 E HA -0.135 4.215 4.350 0.000 0.000 0.199 100 E C 1.652 177.810 176.600 -0.737 0.000 1.023 100 E CA 0.593 56.665 56.400 -0.547 0.000 0.859 100 E CB -0.237 29.042 29.700 -0.702 0.000 0.780 100 E HN 0.687 nan 8.360 nan 0.000 0.523 101 L N 0.647 121.542 121.223 -0.547 0.000 2.275 101 L HA -0.168 4.172 4.340 0.000 0.000 0.215 101 L C 1.177 177.976 176.870 -0.120 0.000 1.119 101 L CA 1.296 55.956 54.840 -0.300 0.000 0.790 101 L CB 0.186 42.203 42.059 -0.070 0.000 0.919 101 L HN 0.065 nan 8.230 nan 0.000 0.443 102 D N -1.955 118.383 120.400 -0.103 0.000 2.716 102 D HA -0.040 4.600 4.640 0.000 0.000 0.273 102 D C 2.009 178.321 176.300 0.020 0.000 1.024 102 D CA 1.376 55.371 54.000 -0.008 0.000 0.944 102 D CB 0.014 40.810 40.800 -0.006 0.000 1.186 102 D HN 0.373 nan 8.370 nan 0.000 0.485 103 T N -0.368 114.154 114.554 -0.053 0.000 2.904 103 T HA -0.007 4.343 4.350 0.000 0.000 0.267 103 T C 1.670 176.344 174.700 -0.043 0.000 1.059 103 T CA 0.630 62.684 62.100 -0.076 0.000 1.137 103 T CB -0.202 68.596 68.868 -0.117 0.000 0.879 103 T HN -0.080 nan 8.240 nan 0.000 0.467 104 V N -0.177 119.704 119.914 -0.056 0.000 2.940 104 V HA 0.478 4.598 4.120 0.000 0.000 0.366 104 V C 0.959 177.110 176.094 0.095 0.000 1.353 104 V CA -0.351 61.965 62.300 0.028 0.000 1.232 104 V CB -0.416 31.395 31.823 -0.019 0.000 1.278 104 V HN 0.728 nan 8.190 nan 0.000 0.546 105 c N -0.652 118.042 118.600 0.156 0.000 4.455 105 c HA 0.114 4.684 4.570 0.000 0.000 0.479 105 c C 2.376 176.717 174.090 0.419 0.000 0.985 105 c CA 0.642 57.134 56.329 0.272 0.000 2.414 105 c CB 0.085 42.666 42.510 0.119 0.000 3.106 105 c HN 0.583 nan 8.230 nan 0.000 0.384 106 R N 0.262 120.928 120.500 0.277 0.000 2.090 106 R HA -0.109 4.231 4.340 0.000 0.000 0.228 106 R C 1.951 178.391 176.300 0.234 0.000 1.110 106 R CA 2.203 58.454 56.100 0.252 0.000 0.973 106 R CB -0.566 29.818 30.300 0.140 0.000 0.869 106 R HN 0.828 nan 8.270 nan 0.000 0.440 107 H N 0.760 119.912 119.070 0.137 0.000 2.290 107 H HA -0.075 4.481 4.556 0.000 0.000 0.298 107 H C 1.612 177.018 175.328 0.130 0.000 1.087 107 H CA 2.464 58.582 56.048 0.116 0.000 1.291 107 H CB -0.205 29.610 29.762 0.088 0.000 1.369 107 H HN 0.185 nan 8.280 nan 0.000 0.492 108 N N -0.627 118.054 118.700 -0.031 0.000 2.120 108 N HA -0.165 4.575 4.740 0.000 0.000 0.188 108 N C 1.696 177.167 175.510 -0.065 0.000 1.024 108 N CA 1.358 54.365 53.050 -0.072 0.000 0.852 108 N CB -0.738 37.844 38.487 0.159 0.000 1.003 108 N HN 0.433 nan 8.380 nan 0.000 0.424 109 Y N 1.900 122.122 120.300 -0.130 0.000 2.070 109 Y HA -0.141 4.409 4.550 0.000 0.000 0.279 109 Y C 1.925 177.672 175.900 -0.255 0.000 1.134 109 Y CA 1.770 59.673 58.100 -0.328 0.000 1.113 109 Y CB -0.373 37.778 38.460 -0.515 0.000 0.981 109 Y HN 0.132 nan 8.280 nan 0.000 0.487 110 E N -0.512 119.795 120.200 0.179 0.000 2.265 110 E HA -0.101 4.249 4.350 0.000 0.000 0.196 110 E C 1.966 178.504 176.600 -0.103 0.000 0.996 110 E CA 0.784 57.226 56.400 0.070 0.000 0.832 110 E CB -0.270 29.485 29.700 0.091 0.000 0.756 110 E HN 0.641 nan 8.360 nan 0.000 0.491 111 G N 1.270 109.941 108.800 -0.215 0.000 2.600 111 G HA2 -0.013 3.947 3.960 0.000 0.000 0.225 111 G HA3 -0.013 3.947 3.960 0.000 0.000 0.225 111 G C -1.218 173.305 174.900 -0.629 0.000 1.623 111 G CA -0.075 44.776 45.100 -0.414 0.000 0.903 111 G HN 0.034 nan 8.290 nan 0.000 0.574 112 P HA -0.012 nan 4.420 nan 0.000 0.212 112 P C 1.562 178.729 177.300 -0.222 0.000 1.180 112 P CA 1.347 64.348 63.100 -0.165 0.000 0.906 112 P CB 0.090 31.767 31.700 -0.038 0.000 0.782 113 E N -0.846 119.210 120.200 -0.241 0.000 2.136 113 E HA -0.180 4.170 4.350 0.000 0.000 0.202 113 E C 2.000 178.347 176.600 -0.422 0.000 1.019 113 E CA 1.869 58.074 56.400 -0.325 0.000 0.819 113 E CB -1.449 27.979 29.700 -0.454 0.000 0.739 113 E HN 0.207 nan 8.360 nan 0.000 0.458 114 T N -0.276 113.987 114.554 -0.486 0.000 2.812 114 T HA -0.070 4.280 4.350 0.000 0.000 0.264 114 T C 1.083 175.462 174.700 -0.535 0.000 1.042 114 T CA 0.995 62.773 62.100 -0.536 0.000 1.140 114 T CB -0.228 68.308 68.868 -0.553 0.000 0.870 114 T HN 0.327 nan 8.240 nan 0.000 0.445 115 H N 0.162 118.997 119.070 -0.393 0.000 2.566 115 H HA 0.287 4.843 4.556 0.000 0.000 0.280 115 H C 1.406 176.627 175.328 -0.179 0.000 1.042 115 H CA 0.431 56.315 56.048 -0.273 0.000 1.168 115 H CB 0.390 29.933 29.762 -0.366 0.000 1.340 115 H HN 0.266 nan 8.280 nan 0.000 0.597 116 T N -1.828 112.637 114.554 -0.148 0.000 3.471 116 T HA -0.003 4.347 4.350 0.000 0.000 0.165 116 T C 1.960 176.552 174.700 -0.179 0.000 0.879 116 T CA 0.502 62.510 62.100 -0.153 0.000 0.931 116 T CB -0.181 68.600 68.868 -0.145 0.000 1.172 116 T HN 0.140 nan 8.240 nan 0.000 0.290 117 S N 1.964 117.568 115.700 -0.160 0.000 2.365 117 S HA -0.086 4.384 4.470 0.000 0.000 0.221 117 S C 1.873 176.474 174.600 0.001 0.000 1.037 117 S CA 1.740 59.918 58.200 -0.037 0.000 1.060 117 S CB -0.645 62.584 63.200 0.049 0.000 0.974 117 S HN 0.332 nan 8.310 nan 0.000 0.427 118 L N 1.114 122.270 121.223 -0.112 0.000 2.447 118 L HA -0.014 4.326 4.340 0.000 0.000 0.225 118 L C 1.941 178.779 176.870 -0.054 0.000 1.148 118 L CA 1.491 56.269 54.840 -0.104 0.000 0.808 118 L CB -0.620 41.289 42.059 -0.251 0.000 0.928 118 L HN 0.174 nan 8.230 nan 0.000 0.448 119 R N -1.181 119.280 120.500 -0.065 0.000 2.509 119 R HA 0.163 4.503 4.340 0.000 0.000 0.300 119 R C 0.396 176.692 176.300 -0.007 0.000 0.985 119 R CA -0.328 55.745 56.100 -0.044 0.000 1.092 119 R CB 0.352 30.602 30.300 -0.083 0.000 1.237 119 R HN 0.009 nan 8.270 nan 0.000 0.546 120 R N 1.542 122.061 120.500 0.031 0.000 2.248 120 R HA 0.142 4.482 4.340 0.000 0.000 0.337 120 R C -1.115 175.294 176.300 0.182 0.000 1.085 120 R CA 0.078 56.191 56.100 0.022 0.000 0.934 120 R CB 0.112 30.336 30.300 -0.126 0.000 1.034 120 R HN -0.096 nan 8.270 nan 0.000 0.465 121 L N 4.438 125.732 121.223 0.118 0.000 2.388 121 L HA 0.378 4.718 4.340 0.000 0.000 0.267 121 L C -0.893 176.061 176.870 0.140 0.000 0.995 121 L CA -0.174 54.766 54.840 0.167 0.000 0.864 121 L CB 1.683 43.810 42.059 0.113 0.000 1.216 121 L HN 0.541 nan 8.230 nan 0.000 0.430 122 E N 3.374 123.697 120.200 0.206 0.000 2.114 122 E HA 0.314 4.664 4.350 0.000 0.000 0.266 122 E C -0.575 176.152 176.600 0.212 0.000 0.896 122 E CA -0.494 56.009 56.400 0.172 0.000 0.750 122 E CB 1.429 31.227 29.700 0.164 0.000 1.121 122 E HN 0.467 nan 8.360 nan 0.000 0.413 123 Q N 3.464 123.350 119.800 0.143 0.000 2.364 123 Q HA 0.159 4.499 4.340 0.000 0.000 0.267 123 Q C -1.937 174.147 176.000 0.140 0.000 0.999 123 Q CA -1.312 54.564 55.803 0.122 0.000 0.886 123 Q CB 0.321 29.099 28.738 0.066 0.000 1.243 123 Q HN 0.217 nan 8.270 nan 0.000 0.415 124 P HA 0.055 nan 4.420 nan 0.000 0.285 124 P C -1.045 176.279 177.300 0.040 0.000 1.259 124 P CA -0.346 62.806 63.100 0.085 0.000 0.794 124 P CB 0.828 32.461 31.700 -0.113 0.000 0.940 125 N N 1.715 120.459 118.700 0.072 0.000 2.530 125 N HA 0.347 5.087 4.740 0.000 0.000 0.277 125 N C -0.192 175.332 175.510 0.023 0.000 1.168 125 N CA -0.243 52.836 53.050 0.048 0.000 0.979 125 N CB 1.526 40.053 38.487 0.066 0.000 1.141 125 N HN 0.284 nan 8.380 nan 0.000 0.459 126 V N -1.724 118.197 119.914 0.011 0.000 2.777 126 V HA 0.798 4.918 4.120 0.000 0.000 0.306 126 V C -0.341 175.767 176.094 0.023 0.000 1.112 126 V CA -1.036 61.261 62.300 -0.005 0.000 0.917 126 V CB 1.375 33.171 31.823 -0.044 0.000 1.018 126 V HN 0.505 nan 8.190 nan 0.000 0.426 127 V N 3.044 122.981 119.914 0.038 0.000 3.000 127 V HA 0.799 4.919 4.120 0.000 0.000 0.300 127 V C -0.810 175.345 176.094 0.102 0.000 1.251 127 V CA -0.636 61.710 62.300 0.077 0.000 0.972 127 V CB 1.915 33.785 31.823 0.078 0.000 1.065 127 V HN 1.618 nan 8.190 nan 0.000 0.431 128 I N 1.332 122.001 120.570 0.165 0.000 2.707 128 I HA 0.961 5.131 4.170 0.000 0.000 0.309 128 I C -0.181 176.047 176.117 0.186 0.000 1.001 128 I CA -0.286 61.138 61.300 0.208 0.000 1.129 128 I CB 1.586 39.786 38.000 0.333 0.000 1.308 128 I HN 0.856 nan 8.210 nan 0.000 0.466 129 S N 3.479 119.241 115.700 0.102 0.000 2.794 129 S HA 0.750 5.220 4.470 0.000 0.000 0.299 129 S C -1.200 173.361 174.600 -0.065 0.000 1.179 129 S CA -0.581 57.660 58.200 0.069 0.000 0.838 129 S CB 1.945 65.184 63.200 0.066 0.000 1.206 129 S HN 0.695 nan 8.310 nan 0.000 0.523 130 L N 1.467 122.673 121.223 -0.029 0.000 2.343 130 L HA 0.791 5.131 4.340 0.000 0.000 0.278 130 L C -0.088 176.748 176.870 -0.057 0.000 0.996 130 L CA 0.345 55.124 54.840 -0.102 0.000 0.831 130 L CB 1.413 43.455 42.059 -0.029 0.000 1.232 130 L HN 0.691 nan 8.230 nan 0.000 0.413 131 S N 3.173 118.820 115.700 -0.088 0.000 3.565 131 S HA 0.664 5.134 4.470 0.000 0.000 0.242 131 S C -0.329 174.244 174.600 -0.046 0.000 1.023 131 S CA -0.256 57.915 58.200 -0.049 0.000 1.300 131 S CB 0.644 63.818 63.200 -0.044 0.000 1.198 131 S HN 0.704 nan 8.310 nan 0.000 0.697 132 R N 1.194 121.679 120.500 -0.025 0.000 3.079 132 R HA -0.141 4.199 4.340 0.000 0.000 0.254 132 R C 0.601 176.954 176.300 0.087 0.000 0.900 132 R CA 1.744 57.857 56.100 0.023 0.000 0.641 132 R CB -2.517 27.750 30.300 -0.055 0.000 1.307 132 R HN 1.349 nan 8.270 nan 0.000 0.477 133 T N -2.925 111.661 114.554 0.053 0.000 10.685 133 T HA -0.371 3.979 4.350 0.000 0.000 0.323 133 T C 0.563 175.260 174.700 -0.006 0.000 1.535 133 T CA 1.381 63.480 62.100 -0.002 0.000 1.843 133 T CB -0.585 68.226 68.868 -0.095 0.000 2.180 133 T HN 0.548 nan 8.240 nan 0.000 0.409 134 E N 2.227 122.407 120.200 -0.033 0.000 2.602 134 E HA 0.740 5.090 4.350 0.000 0.000 0.255 134 E C 0.964 177.576 176.600 0.019 0.000 1.268 134 E CA 0.011 56.403 56.400 -0.013 0.000 1.007 134 E CB 0.451 30.131 29.700 -0.034 0.000 1.208 134 E HN 0.994 nan 8.360 nan 0.000 0.584 135 A N 0.380 123.213 122.820 0.022 0.000 2.267 135 A HA 0.178 4.498 4.320 0.000 0.000 0.276 135 A C -0.076 177.536 177.584 0.046 0.000 1.336 135 A CA -0.517 51.539 52.037 0.032 0.000 0.815 135 A CB -0.240 18.781 19.000 0.035 0.000 1.256 135 A HN 0.436 nan 8.150 nan 0.000 0.512 136 L N 1.103 122.352 121.223 0.044 0.000 2.906 136 L HA -0.151 4.189 4.340 0.000 0.000 0.292 136 L C 0.589 177.497 176.870 0.064 0.000 1.130 136 L CA 1.261 56.132 54.840 0.052 0.000 0.940 136 L CB -1.597 40.486 42.059 0.040 0.000 1.336 136 L HN 0.849 nan 8.230 nan 0.000 0.469 137 N N 1.009 119.771 118.700 0.104 0.000 2.416 137 N HA -0.055 4.685 4.740 0.000 0.000 0.326 137 N C 0.757 176.410 175.510 0.238 0.000 0.742 137 N CA 0.505 53.632 53.050 0.128 0.000 0.558 137 N CB 0.739 39.290 38.487 0.106 0.000 2.406 137 N HN 0.891 nan 8.380 nan 0.000 1.113 138 H N -1.004 118.144 119.070 0.130 0.000 1.833 138 H HA -0.015 4.541 4.556 0.000 0.000 0.119 138 H C -1.183 174.115 175.328 -0.050 0.000 0.975 138 H CA -0.033 56.052 56.048 0.062 0.000 0.430 138 H CB -0.368 29.455 29.762 0.101 0.000 0.455 138 H HN 0.060 nan 8.280 nan 0.000 0.232 139 H N 1.128 120.205 119.070 0.013 0.000 2.708 139 H HA 0.432 4.988 4.556 0.000 0.000 0.320 139 H C -0.956 174.332 175.328 -0.068 0.000 0.991 139 H CA -0.500 55.506 56.048 -0.071 0.000 1.243 139 H CB 1.087 30.803 29.762 -0.076 0.000 1.446 139 H HN 0.342 nan 8.280 nan 0.000 0.502 140 N N 1.636 120.305 118.700 -0.052 0.000 3.357 140 N HA 0.132 4.872 4.740 0.000 0.000 0.206 140 N C -1.354 174.025 175.510 -0.218 0.000 1.458 140 N CA -0.504 52.479 53.050 -0.111 0.000 0.776 140 N CB 0.833 39.260 38.487 -0.100 0.000 1.626 140 N HN 0.300 nan 8.380 nan 0.000 0.644 141 T N 1.153 115.575 114.554 -0.220 0.000 2.859 141 T HA 0.549 4.899 4.350 0.000 0.000 0.281 141 T C -0.746 173.744 174.700 -0.350 0.000 1.005 141 T CA -0.401 61.533 62.100 -0.276 0.000 1.025 141 T CB 1.279 70.033 68.868 -0.190 0.000 0.977 141 T HN 0.185 nan 8.240 nan 0.000 0.458 142 L N 3.787 124.733 121.223 -0.462 0.000 2.316 142 L HA 0.531 4.871 4.340 0.000 0.000 0.280 142 L C -0.802 175.956 176.870 -0.186 0.000 1.006 142 L CA -0.428 54.108 54.840 -0.507 0.000 0.836 142 L CB 1.512 43.008 42.059 -0.937 0.000 1.221 142 L HN 0.426 nan 8.230 nan 0.000 0.418 143 V N 3.369 123.277 119.914 -0.009 0.000 2.370 143 V HA 0.306 4.426 4.120 0.000 0.000 0.283 143 V C -0.225 176.011 176.094 0.237 0.000 1.023 143 V CA -0.649 61.741 62.300 0.151 0.000 0.857 143 V CB 1.539 33.402 31.823 0.066 0.000 0.985 143 V HN 0.859 nan 8.190 nan 0.000 0.443 144 c N 5.637 124.416 118.600 0.298 0.000 2.239 144 c HA 0.618 5.188 4.570 0.000 0.000 0.325 144 c C 0.676 174.778 174.090 0.020 0.000 1.231 144 c CA -0.401 55.975 56.329 0.078 0.000 1.652 144 c CB -0.481 41.861 42.510 -0.280 0.000 2.284 144 c HN 0.890 nan 8.230 nan 0.000 0.499 145 S N 4.657 120.376 115.700 0.032 0.000 2.457 145 S HA 0.485 4.955 4.470 0.000 0.000 0.289 145 S C -0.377 174.231 174.600 0.013 0.000 1.163 145 S CA -0.503 57.719 58.200 0.036 0.000 1.078 145 S CB 1.253 64.488 63.200 0.059 0.000 0.987 145 S HN 0.664 nan 8.310 nan 0.000 0.482 146 V N 4.158 124.079 119.914 0.013 0.000 2.293 146 V HA 0.458 4.578 4.120 0.000 0.000 0.275 146 V C 0.585 176.776 176.094 0.161 0.000 1.021 146 V CA -0.612 61.672 62.300 -0.026 0.000 0.815 146 V CB 0.621 32.317 31.823 -0.211 0.000 1.025 146 V HN 1.017 nan 8.190 nan 0.000 0.448 147 T N -0.066 114.607 114.554 0.199 0.000 2.938 147 T HA 0.453 4.803 4.350 0.000 0.000 0.285 147 T C -0.048 174.866 174.700 0.356 0.000 1.028 147 T CA -0.552 61.725 62.100 0.296 0.000 1.005 147 T CB 1.563 70.527 68.868 0.160 0.000 1.157 147 T HN 0.604 nan 8.240 nan 0.000 0.550 148 D N 0.841 121.390 120.400 0.248 0.000 2.704 148 D HA -0.144 4.496 4.640 0.000 0.000 0.232 148 D C -0.334 176.124 176.300 0.263 0.000 1.183 148 D CA 0.942 55.041 54.000 0.165 0.000 0.647 148 D CB -1.467 39.401 40.800 0.114 0.000 1.013 148 D HN 0.603 nan 8.370 nan 0.000 0.415 149 F N -1.155 118.886 119.950 0.151 0.000 2.594 149 F HA 0.800 5.327 4.527 0.000 0.000 0.335 149 F C -0.645 175.365 175.800 0.350 0.000 1.058 149 F CA -1.496 56.625 58.000 0.201 0.000 0.981 149 F CB 1.448 40.543 39.000 0.158 0.000 1.289 149 F HN -0.074 nan 8.300 nan 0.000 0.490 150 Y N 1.083 121.572 120.300 0.314 0.000 2.458 150 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 150 Y C -3.002 173.052 175.900 0.257 0.000 1.292 150 Y CA -2.181 56.076 58.100 0.262 0.000 1.262 150 Y CB 1.308 39.834 38.460 0.110 0.000 1.324 150 Y HN 0.563 nan 8.280 nan 0.000 0.468 151 P HA 0.127 nan 4.420 nan 0.000 0.278 151 P C -0.011 177.214 177.300 -0.125 0.000 1.270 151 P CA 1.006 63.919 63.100 -0.313 0.000 0.800 151 P CB 0.583 32.204 31.700 -0.131 0.000 1.142 152 A N -0.700 121.903 122.820 -0.363 0.000 2.067 152 A HA -0.063 4.257 4.320 0.000 0.000 0.217 152 A C 1.288 178.702 177.584 -0.285 0.000 1.156 152 A CA 0.677 52.371 52.037 -0.572 0.000 0.683 152 A CB -0.767 17.573 19.000 -1.099 0.000 0.808 152 A HN 0.538 nan 8.150 nan 0.000 0.455 153 K N 0.608 120.813 120.400 -0.325 0.000 2.419 153 K HA 0.390 4.710 4.320 0.000 0.000 0.282 153 K C -0.803 175.551 176.600 -0.410 0.000 1.056 153 K CA 0.214 56.265 56.287 -0.392 0.000 1.035 153 K CB -0.028 32.144 32.500 -0.547 0.000 0.921 153 K HN 0.427 nan 8.250 nan 0.000 0.472 154 I N 2.477 122.919 120.570 -0.213 0.000 2.984 154 I HA 0.334 4.504 4.170 0.000 0.000 0.303 154 I C -2.009 174.038 176.117 -0.118 0.000 1.381 154 I CA -0.874 60.326 61.300 -0.167 0.000 0.988 154 I CB 2.008 39.855 38.000 -0.256 0.000 1.307 154 I HN 0.660 nan 8.210 nan 0.000 0.460 155 K N 5.086 125.426 120.400 -0.100 0.000 2.507 155 K HA 0.682 5.002 4.320 0.000 0.000 0.251 155 K C -2.148 174.403 176.600 -0.082 0.000 0.943 155 K CA -0.547 55.703 56.287 -0.061 0.000 0.794 155 K CB 2.168 34.667 32.500 -0.001 0.000 1.188 155 K HN 0.414 nan 8.250 nan 0.000 0.428 156 V N 4.050 123.912 119.914 -0.088 0.000 2.604 156 V HA 0.608 4.728 4.120 0.000 0.000 0.305 156 V C -0.493 175.545 176.094 -0.093 0.000 1.043 156 V CA -0.849 61.378 62.300 -0.121 0.000 0.888 156 V CB 1.857 33.571 31.823 -0.182 0.000 0.995 156 V HN 0.768 nan 8.190 nan 0.000 0.429 157 R N 1.835 122.280 120.500 -0.091 0.000 2.698 157 R HA 0.454 4.794 4.340 0.000 0.000 0.275 157 R C -1.768 174.408 176.300 -0.206 0.000 1.001 157 R CA -0.570 55.467 56.100 -0.106 0.000 0.896 157 R CB 2.430 32.732 30.300 0.003 0.000 1.218 157 R HN 0.693 nan 8.270 nan 0.000 0.462 158 W N 1.720 122.894 121.300 -0.211 0.000 2.415 158 W HA 0.521 5.181 4.660 0.000 0.000 0.355 158 W C -0.587 175.597 176.519 -0.558 0.000 1.161 158 W CA -0.200 57.049 57.345 -0.160 0.000 1.315 158 W CB 0.995 30.400 29.460 -0.092 0.000 1.261 158 W HN 0.297 nan 8.180 nan 0.000 0.636 159 F N 1.328 121.588 119.950 0.516 0.000 2.588 159 F HA 0.306 4.833 4.527 0.000 0.000 0.318 159 F C -0.179 175.759 175.800 0.230 0.000 1.155 159 F CA -1.209 56.952 58.000 0.269 0.000 0.967 159 F CB 1.701 40.797 39.000 0.160 0.000 1.236 159 F HN 0.075 nan 8.300 nan 0.000 0.455 160 R N 2.934 123.561 120.500 0.212 0.000 2.198 160 R HA 0.231 4.571 4.340 0.000 0.000 0.339 160 R C 0.341 176.588 176.300 -0.089 0.000 1.020 160 R CA -0.288 55.764 56.100 -0.079 0.000 0.864 160 R CB 0.227 30.483 30.300 -0.073 0.000 1.105 160 R HN 0.855 nan 8.270 nan 0.000 0.463 161 N N 2.457 121.044 118.700 -0.189 0.000 2.649 161 N HA -0.300 4.440 4.740 0.000 0.000 0.255 161 N C 0.314 175.814 175.510 -0.017 0.000 0.991 161 N CA 1.307 54.304 53.050 -0.089 0.000 0.814 161 N CB -0.444 37.961 38.487 -0.138 0.000 0.960 161 N HN 0.859 nan 8.380 nan 0.000 0.551 162 G N -2.129 106.700 108.800 0.049 0.000 3.358 162 G HA2 0.005 3.965 3.960 0.000 0.000 0.106 162 G HA3 0.005 3.965 3.960 0.000 0.000 0.106 162 G C -0.891 174.099 174.900 0.149 0.000 1.614 162 G CA -0.191 44.943 45.100 0.055 0.000 1.046 162 G HN 0.405 nan 8.290 nan 0.000 0.320 163 Q N 0.821 120.728 119.800 0.178 0.000 2.166 163 Q HA 0.639 4.979 4.340 0.000 0.000 0.226 163 Q C -0.175 176.026 176.000 0.335 0.000 0.989 163 Q CA -0.484 55.473 55.803 0.256 0.000 0.966 163 Q CB 1.269 30.078 28.738 0.119 0.000 1.173 163 Q HN 0.544 nan 8.270 nan 0.000 0.509 164 E N 0.621 120.925 120.200 0.174 0.000 2.338 164 E HA 0.135 4.485 4.350 0.000 0.000 0.272 164 E C -0.954 175.544 176.600 -0.170 0.000 1.029 164 E CA -0.263 55.942 56.400 -0.326 0.000 0.872 164 E CB 0.724 30.255 29.700 -0.283 0.000 1.015 164 E HN 0.367 nan 8.360 nan 0.000 0.417 165 E N 2.259 122.337 120.200 -0.204 0.000 2.195 165 E HA 0.245 4.595 4.350 0.000 0.000 0.271 165 E C -0.375 176.187 176.600 -0.065 0.000 0.923 165 E CA -0.388 55.966 56.400 -0.076 0.000 0.790 165 E CB 1.612 31.299 29.700 -0.023 0.000 1.155 165 E HN 0.560 nan 8.360 nan 0.000 0.402 166 T N -0.143 114.388 114.554 -0.039 0.000 2.980 166 T HA 0.172 4.522 4.350 0.000 0.000 0.252 166 T C 0.734 175.423 174.700 -0.018 0.000 0.962 166 T CA 0.395 62.481 62.100 -0.024 0.000 0.932 166 T CB -0.575 68.278 68.868 -0.026 0.000 1.188 166 T HN 0.348 nan 8.240 nan 0.000 0.500 167 V N 0.882 120.781 119.914 -0.024 0.000 2.811 167 V HA 0.668 4.788 4.120 0.000 0.000 0.302 167 V C 1.531 177.601 176.094 -0.041 0.000 1.063 167 V CA 0.098 62.382 62.300 -0.027 0.000 1.088 167 V CB -0.125 31.683 31.823 -0.025 0.000 0.982 167 V HN 0.998 nan 8.190 nan 0.000 0.485 168 G N 2.198 110.973 108.800 -0.042 0.000 2.225 168 G HA2 -0.103 3.857 3.960 0.000 0.000 0.267 168 G HA3 -0.103 3.857 3.960 0.000 0.000 0.267 168 G C 0.090 174.948 174.900 -0.070 0.000 1.024 168 G CA 0.475 45.538 45.100 -0.062 0.000 0.784 168 G HN 2.297 nan 8.290 nan 0.000 0.507 169 V N -2.880 117.016 119.914 -0.030 0.000 2.398 169 V HA 0.912 5.032 4.120 0.000 0.000 0.286 169 V C 0.019 176.128 176.094 0.026 0.000 1.026 169 V CA -0.356 61.952 62.300 0.014 0.000 0.868 169 V CB 2.054 33.916 31.823 0.066 0.000 0.982 169 V HN 0.572 nan 8.190 nan 0.000 0.443 170 S N 3.817 119.543 115.700 0.043 0.000 2.672 170 S HA 0.727 5.197 4.470 0.000 0.000 0.291 170 S C -0.316 174.317 174.600 0.055 0.000 1.145 170 S CA -0.509 57.711 58.200 0.032 0.000 1.013 170 S CB 1.729 64.932 63.200 0.004 0.000 1.017 170 S HN 1.313 nan 8.310 nan 0.000 0.487 171 S N 1.331 117.055 115.700 0.041 0.000 2.500 171 S HA 0.709 5.179 4.470 0.000 0.000 0.301 171 S C 0.361 174.976 174.600 0.026 0.000 1.092 171 S CA -0.803 57.420 58.200 0.039 0.000 1.030 171 S CB 1.139 64.355 63.200 0.027 0.000 1.031 171 S HN 0.735 nan 8.310 nan 0.000 0.483 172 T N 1.285 115.858 114.554 0.032 0.000 2.640 172 T HA 0.217 4.567 4.350 0.000 0.000 0.316 172 T C 0.431 175.144 174.700 0.023 0.000 1.036 172 T CA -0.209 61.908 62.100 0.028 0.000 1.009 172 T CB -0.118 68.774 68.868 0.040 0.000 1.017 172 T HN 0.756 nan 8.240 nan 0.000 0.530 173 Q N -0.178 119.633 119.800 0.017 0.000 2.179 173 Q HA 0.347 4.687 4.340 0.000 0.000 0.174 173 Q C 2.026 178.034 176.000 0.014 0.000 1.044 173 Q CA -0.323 55.483 55.803 0.004 0.000 1.105 173 Q CB 0.346 29.080 28.738 -0.006 0.000 1.213 173 Q HN 0.755 nan 8.270 nan 0.000 0.574 174 L N -1.315 119.895 121.223 -0.022 0.000 1.978 174 L HA -0.141 4.199 4.340 0.000 0.000 0.218 174 L C 0.421 177.317 176.870 0.044 0.000 1.075 174 L CA 0.784 55.595 54.840 -0.048 0.000 0.767 174 L CB -0.580 41.370 42.059 -0.182 0.000 0.890 174 L HN 0.515 nan 8.230 nan 0.000 0.434 175 I N 0.624 121.229 120.570 0.060 0.000 7.265 175 I HA -0.196 3.974 4.170 0.000 0.000 0.126 175 I C 0.526 176.742 176.117 0.165 0.000 1.836 175 I CA 0.920 62.275 61.300 0.092 0.000 2.040 175 I CB -1.365 36.685 38.000 0.085 0.000 3.621 175 I HN 0.622 nan 8.210 nan 0.000 0.170 176 R N 4.688 125.294 120.500 0.176 0.000 2.582 176 R HA 0.269 4.609 4.340 0.000 0.000 0.271 176 R C 1.158 177.431 176.300 -0.045 0.000 1.078 176 R CA -0.298 55.871 56.100 0.116 0.000 1.127 176 R CB 0.733 31.096 30.300 0.105 0.000 1.038 176 R HN 0.427 nan 8.270 nan 0.000 0.500 177 N N 1.342 119.945 118.700 -0.162 0.000 2.205 177 N HA 0.110 4.850 4.740 0.000 0.000 0.201 177 N C 0.697 176.137 175.510 -0.116 0.000 1.128 177 N CA 0.792 53.777 53.050 -0.109 0.000 0.867 177 N CB 1.400 39.828 38.487 -0.099 0.000 0.996 177 N HN 0.888 nan 8.380 nan 0.000 0.503 178 G N 1.968 110.663 108.800 -0.174 0.000 2.299 178 G HA2 -0.289 3.671 3.960 0.000 0.000 0.237 178 G HA3 -0.289 3.671 3.960 0.000 0.000 0.237 178 G C 0.188 174.990 174.900 -0.163 0.000 1.027 178 G CA 0.540 45.543 45.100 -0.162 0.000 0.619 178 G HN 0.496 nan 8.290 nan 0.000 0.513 179 D N -1.120 119.215 120.400 -0.108 0.000 2.561 179 D HA 0.360 5.000 4.640 0.000 0.000 0.232 179 D C 0.638 177.035 176.300 0.162 0.000 1.198 179 D CA -0.778 53.249 54.000 0.045 0.000 0.826 179 D CB -0.794 40.025 40.800 0.031 0.000 0.992 179 D HN 0.721 nan 8.370 nan 0.000 0.490 180 W N -0.005 121.139 121.300 -0.261 0.000 4.034 180 W HA -0.223 4.437 4.660 0.000 0.000 0.345 180 W C -0.177 176.144 176.519 -0.328 0.000 1.308 180 W CA 0.672 57.820 57.345 -0.328 0.000 0.740 180 W CB -2.766 26.420 29.460 -0.456 0.000 2.404 180 W HN 0.325 nan 8.180 nan 0.000 1.353 181 T N -2.918 111.452 114.554 -0.306 0.000 2.956 181 T HA 0.789 5.139 4.350 0.000 0.000 0.312 181 T C -0.636 173.664 174.700 -0.666 0.000 1.151 181 T CA -0.939 60.973 62.100 -0.314 0.000 1.024 181 T CB 2.011 70.806 68.868 -0.122 0.000 1.140 181 T HN -0.044 nan 8.240 nan 0.000 0.473 182 F N 1.004 120.655 119.950 -0.499 0.000 2.557 182 F HA 0.774 5.301 4.527 0.000 0.000 0.336 182 F C 0.186 175.535 175.800 -0.752 0.000 1.058 182 F CA -0.728 56.802 58.000 -0.782 0.000 0.988 182 F CB 2.131 40.415 39.000 -1.194 0.000 1.275 182 F HN 0.876 nan 8.300 nan 0.000 0.488 183 Q N 0.162 119.961 119.800 -0.001 0.000 2.327 183 Q HA 0.706 5.046 4.340 0.000 0.000 0.265 183 Q C -2.371 173.854 176.000 0.374 0.000 0.993 183 Q CA -0.899 55.138 55.803 0.391 0.000 0.885 183 Q CB 2.390 31.248 28.738 0.199 0.000 1.379 183 Q HN 0.555 nan 8.270 nan 0.000 0.408 184 V N 3.412 123.571 119.914 0.409 0.000 2.686 184 V HA 0.554 4.674 4.120 0.000 0.000 0.306 184 V C -1.706 174.453 176.094 0.108 0.000 1.065 184 V CA -0.731 61.695 62.300 0.210 0.000 0.894 184 V CB 1.949 33.888 31.823 0.193 0.000 1.004 184 V HN 0.782 nan 8.190 nan 0.000 0.424 185 L N 6.784 128.056 121.223 0.081 0.000 2.307 185 L HA 0.666 5.006 4.340 0.000 0.000 0.282 185 L C -0.224 176.681 176.870 0.058 0.000 1.051 185 L CA -0.207 54.671 54.840 0.063 0.000 0.804 185 L CB 1.750 43.847 42.059 0.063 0.000 1.197 185 L HN 0.438 nan 8.230 nan 0.000 0.431 186 V N 4.080 124.038 119.914 0.074 0.000 2.380 186 V HA 0.445 4.565 4.120 0.000 0.000 0.286 186 V C 0.020 176.294 176.094 0.299 0.000 1.015 186 V CA -0.589 61.790 62.300 0.131 0.000 0.834 186 V CB 1.318 33.163 31.823 0.036 0.000 1.009 186 V HN 0.649 nan 8.190 nan 0.000 0.428 187 M N 5.004 124.729 119.600 0.208 0.000 2.291 187 M HA 0.652 5.132 4.480 0.000 0.000 0.324 187 M C -0.708 175.620 176.300 0.046 0.000 1.148 187 M CA -0.449 54.926 55.300 0.124 0.000 1.104 187 M CB 1.360 33.966 32.600 0.010 0.000 1.483 187 M HN 0.547 nan 8.290 nan 0.000 0.467 188 L N 1.527 122.604 121.223 -0.244 0.000 2.491 188 L HA 0.515 4.855 4.340 0.000 0.000 0.267 188 L C -1.175 175.430 176.870 -0.443 0.000 0.971 188 L CA -0.406 54.116 54.840 -0.530 0.000 0.857 188 L CB 1.480 42.722 42.059 -1.362 0.000 1.226 188 L HN 0.590 nan 8.230 nan 0.000 0.408 189 E N 4.688 124.713 120.200 -0.291 0.000 2.217 189 E HA 0.577 4.927 4.350 0.000 0.000 0.279 189 E C -0.467 175.988 176.600 -0.241 0.000 1.068 189 E CA 0.345 56.605 56.400 -0.235 0.000 0.882 189 E CB 0.487 30.095 29.700 -0.152 0.000 1.039 189 E HN 0.644 nan 8.360 nan 0.000 0.418 190 M N 0.789 120.231 119.600 -0.263 0.000 3.213 190 M HA 0.615 5.095 4.480 0.000 0.000 0.278 190 M C -0.954 175.251 176.300 -0.158 0.000 1.332 190 M CA -0.762 54.405 55.300 -0.223 0.000 0.810 190 M CB 1.872 34.235 32.600 -0.395 0.000 1.676 190 M HN -0.009 nan 8.290 nan 0.000 0.463 191 T N 1.763 116.274 114.554 -0.071 0.000 2.937 191 T HA 0.686 5.036 4.350 0.000 0.000 0.297 191 T C -2.956 171.793 174.700 0.083 0.000 0.991 191 T CA -0.856 61.238 62.100 -0.010 0.000 0.990 191 T CB 1.963 70.846 68.868 0.025 0.000 0.991 191 T HN 0.596 nan 8.240 nan 0.000 0.440 192 P HA 0.493 nan 4.420 nan 0.000 0.285 192 P C -0.892 176.535 177.300 0.211 0.000 1.259 192 P CA -0.701 62.548 63.100 0.248 0.000 0.794 192 P CB 1.211 33.079 31.700 0.280 0.000 0.940 193 R N 1.864 122.504 120.500 0.232 0.000 2.795 193 R HA 0.426 4.766 4.340 0.000 0.000 0.275 193 R C 0.144 176.520 176.300 0.126 0.000 0.981 193 R CA -1.103 55.082 56.100 0.141 0.000 0.917 193 R CB 2.144 32.505 30.300 0.101 0.000 1.202 193 R HN 0.431 nan 8.270 nan 0.000 0.469 194 R N 0.475 121.024 120.500 0.082 0.000 2.523 194 R HA -0.011 4.329 4.340 0.000 0.000 0.281 194 R C 0.975 177.302 176.300 0.046 0.000 0.969 194 R CA 1.658 57.792 56.100 0.057 0.000 1.093 194 R CB 0.022 30.344 30.300 0.036 0.000 0.917 194 R HN 1.031 nan 8.270 nan 0.000 0.408 195 G N 1.882 110.703 108.800 0.035 0.000 2.267 195 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 195 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 195 G C -0.004 174.909 174.900 0.022 0.000 0.998 195 G CA 0.056 45.168 45.100 0.020 0.000 0.620 195 G HN 0.649 nan 8.290 nan 0.000 0.529 196 E N 0.329 120.558 120.200 0.049 0.000 2.415 196 E HA 0.374 4.724 4.350 0.000 0.000 0.263 196 E C -0.230 176.404 176.600 0.057 0.000 0.995 196 E CA 0.216 56.619 56.400 0.005 0.000 0.915 196 E CB 1.488 31.220 29.700 0.053 0.000 0.951 196 E HN 0.193 nan 8.360 nan 0.000 0.449 197 V N 5.187 125.075 119.914 -0.042 0.000 2.349 197 V HA 0.201 4.321 4.120 0.000 0.000 0.284 197 V C -0.960 175.185 176.094 0.085 0.000 1.014 197 V CA -0.797 61.562 62.300 0.098 0.000 0.826 197 V CB 0.087 31.952 31.823 0.070 0.000 1.009 197 V HN 0.512 nan 8.190 nan 0.000 0.431 198 Y N 2.502 123.013 120.300 0.353 0.000 2.352 198 Y HA 0.719 5.269 4.550 0.000 0.000 0.326 198 Y C 0.914 177.093 175.900 0.465 0.000 1.166 198 Y CA -0.526 57.804 58.100 0.384 0.000 1.182 198 Y CB 2.010 40.651 38.460 0.301 0.000 1.216 198 Y HN 0.706 nan 8.280 nan 0.000 0.474 199 T N -1.550 113.411 114.554 0.678 0.000 2.900 199 T HA 0.461 4.811 4.350 0.000 0.000 0.303 199 T C -1.425 173.531 174.700 0.428 0.000 1.142 199 T CA -0.896 61.502 62.100 0.496 0.000 1.007 199 T CB 1.171 70.225 68.868 0.310 0.000 1.156 199 T HN 0.799 nan 8.240 nan 0.000 0.490 200 c N 2.611 121.273 118.600 0.103 0.000 2.298 200 c HA 0.688 5.258 4.570 0.000 0.000 0.323 200 c C -0.446 173.640 174.090 -0.007 0.000 1.284 200 c CA -0.352 55.817 56.329 -0.267 0.000 1.577 200 c CB -1.007 41.149 42.510 -0.590 0.000 2.249 200 c HN 1.087 nan 8.230 nan 0.000 0.497 201 H N 3.724 122.774 119.070 -0.034 0.000 2.597 201 H HA 0.654 5.210 4.556 0.000 0.000 0.303 201 H C -0.489 174.804 175.328 -0.059 0.000 1.057 201 H CA 0.090 56.156 56.048 0.030 0.000 1.261 201 H CB 0.924 30.843 29.762 0.262 0.000 1.397 201 H HN 0.562 nan 8.280 nan 0.000 0.461 202 V N 5.171 124.917 119.914 -0.280 0.000 2.815 202 V HA 0.452 4.572 4.120 0.000 0.000 0.314 202 V C -0.563 175.362 176.094 -0.282 0.000 1.064 202 V CA -0.770 61.380 62.300 -0.250 0.000 0.952 202 V CB 1.850 33.535 31.823 -0.230 0.000 1.020 202 V HN 0.962 nan 8.190 nan 0.000 0.439 203 E N 2.907 122.998 120.200 -0.183 0.000 2.400 203 E HA 0.546 4.896 4.350 0.000 0.000 0.285 203 E C -0.293 176.330 176.600 0.038 0.000 1.005 203 E CA -0.540 55.795 56.400 -0.109 0.000 0.816 203 E CB 1.966 31.599 29.700 -0.112 0.000 1.220 203 E HN 0.721 nan 8.360 nan 0.000 0.426 204 H N 1.251 120.273 119.070 -0.080 0.000 4.476 204 H HA -0.133 4.423 4.556 0.000 0.000 0.112 204 H C -1.699 173.629 175.328 0.001 0.000 0.630 204 H CA 1.788 57.815 56.048 -0.036 0.000 0.860 204 H CB -2.156 27.589 29.762 -0.030 0.000 0.398 204 H HN 0.489 nan 8.280 nan 0.000 0.784 205 P HA -0.215 nan 4.420 nan 0.000 0.235 205 P C 0.887 178.353 177.300 0.276 0.000 1.116 205 P CA 4.137 67.507 63.100 0.450 0.000 0.991 205 P CB -0.258 31.628 31.700 0.311 0.000 0.764 206 S N -5.945 109.842 115.700 0.146 0.000 2.822 206 S HA 0.154 4.624 4.470 0.000 0.000 0.251 206 S C -0.133 174.479 174.600 0.021 0.000 0.946 206 S CA -0.485 57.761 58.200 0.076 0.000 1.377 206 S CB -0.148 63.109 63.200 0.096 0.000 1.230 206 S HN -0.137 nan 8.310 nan 0.000 0.671 207 L N 3.798 125.022 121.223 0.002 0.000 2.278 207 L HA 0.424 4.764 4.340 0.000 0.000 0.287 207 L C 1.443 178.283 176.870 -0.050 0.000 1.072 207 L CA 0.087 54.911 54.840 -0.027 0.000 0.819 207 L CB 0.169 42.202 42.059 -0.044 0.000 1.176 207 L HN 0.414 nan 8.230 nan 0.000 0.435 208 K N 0.792 121.168 120.400 -0.041 0.000 2.442 208 K HA 0.047 4.367 4.320 0.000 0.000 0.198 208 K C 0.031 176.605 176.600 -0.044 0.000 1.042 208 K CA 0.326 56.585 56.287 -0.045 0.000 0.958 208 K CB 0.106 32.587 32.500 -0.031 0.000 0.766 208 K HN 0.435 nan 8.250 nan 0.000 0.474 209 S N 1.233 116.906 115.700 -0.046 0.000 2.546 209 S HA 0.330 4.800 4.470 0.000 0.000 0.272 209 S C -2.887 171.670 174.600 -0.072 0.000 1.140 209 S CA -1.472 56.702 58.200 -0.044 0.000 0.920 209 S CB 2.119 65.301 63.200 -0.031 0.000 1.083 209 S HN -0.071 nan 8.310 nan 0.000 0.476 210 P HA 0.175 nan 4.420 nan 0.000 0.265 210 P C -0.103 177.061 177.300 -0.228 0.000 1.222 210 P CA -0.257 62.710 63.100 -0.221 0.000 0.767 210 P CB -0.131 31.396 31.700 -0.289 0.000 0.801 211 I N 1.206 121.647 120.570 -0.214 0.000 2.720 211 I HA 0.608 4.778 4.170 0.000 0.000 0.287 211 I C -0.091 175.935 176.117 -0.152 0.000 1.090 211 I CA -0.229 60.988 61.300 -0.139 0.000 1.384 211 I CB 1.358 39.299 38.000 -0.097 0.000 1.420 211 I HN 0.315 nan 8.210 nan 0.000 0.575 212 T N 2.953 117.478 114.554 -0.049 0.000 2.933 212 T HA 0.678 5.028 4.350 0.000 0.000 0.305 212 T C -0.921 173.799 174.700 0.034 0.000 1.092 212 T CA -0.650 61.461 62.100 0.018 0.000 1.008 212 T CB 1.658 70.576 68.868 0.083 0.000 1.102 212 T HN 0.558 nan 8.240 nan 0.000 0.469 213 V N 2.630 122.579 119.914 0.059 0.000 2.588 213 V HA 0.525 4.645 4.120 0.000 0.000 0.304 213 V C -0.318 175.876 176.094 0.167 0.000 1.042 213 V CA -0.814 61.540 62.300 0.090 0.000 0.877 213 V CB 1.866 33.736 31.823 0.078 0.000 0.996 213 V HN 1.009 nan 8.190 nan 0.000 0.425 214 E N 2.793 123.098 120.200 0.175 0.000 2.204 214 E HA 0.306 4.656 4.350 0.000 0.000 0.276 214 E C -1.486 175.297 176.600 0.304 0.000 0.974 214 E CA -0.539 56.002 56.400 0.236 0.000 0.815 214 E CB 2.204 31.991 29.700 0.146 0.000 1.119 214 E HN 0.661 nan 8.360 nan 0.000 0.393 215 W N 4.636 126.066 121.300 0.216 0.000 2.394 215 W HA 0.284 4.944 4.660 0.000 0.000 0.312 215 W C -0.302 176.332 176.519 0.193 0.000 0.981 215 W CA -0.695 56.770 57.345 0.199 0.000 1.519 215 W CB 0.464 30.065 29.460 0.235 0.000 1.304 215 W HN 0.313 nan 8.180 nan 0.000 0.412 216 K N 3.967 124.230 120.400 -0.228 0.000 2.380 216 K HA 0.352 4.672 4.320 0.000 0.000 0.267 216 K C 1.086 177.408 176.600 -0.462 0.000 0.990 216 K CA 0.620 56.766 56.287 -0.235 0.000 0.946 216 K CB 0.536 32.918 32.500 -0.195 0.000 0.937 216 K HN 0.652 nan 8.250 nan 0.000 0.491 217 A N 0.000 122.721 122.820 -0.165 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 217 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486