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 2ak4_1_P DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GXYNVSRLNK REFSLRLESA APSQTSVYFc ASPXGLAGEX DATA SEQUENCE YXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.006 0.000 0.946 3 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 4 V N 1.466 121.398 119.914 0.029 0.000 2.567 4 V HA 0.771 4.891 4.120 -0.000 0.000 0.289 4 V C 0.329 176.440 176.094 0.029 0.000 1.049 4 V CA 0.804 63.117 62.300 0.021 0.000 0.969 4 V CB 0.968 32.798 31.823 0.013 0.000 0.995 4 V HN 1.495 nan 8.190 nan 0.000 0.471 5 T N 3.817 118.383 114.554 0.020 0.000 2.932 5 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 5 T C -0.658 174.061 174.700 0.033 0.000 1.039 5 T CA -0.739 61.379 62.100 0.029 0.000 1.024 5 T CB 1.879 70.764 68.868 0.028 0.000 1.090 5 T HN 0.843 nan 8.240 nan 0.000 0.496 6 Q N 0.467 120.292 119.800 0.041 0.000 2.345 6 Q HA 0.606 4.946 4.340 -0.000 0.000 0.275 6 Q C -1.186 174.842 176.000 0.047 0.000 1.063 6 Q CA -0.975 54.868 55.803 0.067 0.000 0.819 6 Q CB 2.678 31.461 28.738 0.074 0.000 1.356 6 Q HN 0.995 nan 8.270 nan 0.000 0.418 7 T N -1.164 113.427 114.554 0.062 0.000 2.893 7 T HA 0.713 5.063 4.350 -0.000 0.000 0.293 7 T C -2.737 171.970 174.700 0.012 0.000 1.027 7 T CA -1.843 60.273 62.100 0.026 0.000 0.988 7 T CB 2.023 70.908 68.868 0.029 0.000 1.043 7 T HN 0.244 nan 8.240 nan 0.000 0.461 8 P HA 0.377 nan 4.420 nan 0.000 0.293 8 P C 0.584 177.823 177.300 -0.101 0.000 1.304 8 P CA -0.501 62.583 63.100 -0.027 0.000 0.767 8 P CB 1.073 32.769 31.700 -0.007 0.000 1.247 9 K N -1.203 119.112 120.400 -0.141 0.000 2.166 9 K HA 0.204 4.524 4.320 -0.000 0.000 0.201 9 K C 0.377 176.504 176.600 -0.788 0.000 1.052 9 K CA 0.872 56.917 56.287 -0.404 0.000 0.969 9 K CB -0.448 31.859 32.500 -0.321 0.000 0.761 9 K HN 0.465 nan 8.250 nan 0.000 0.459 10 F N -0.552 119.220 119.950 -0.297 0.000 2.588 10 F HA 0.612 5.139 4.527 -0.000 0.000 0.314 10 F C -0.325 175.431 175.800 -0.074 0.000 1.069 10 F CA -1.083 56.748 58.000 -0.281 0.000 0.931 10 F CB 2.249 40.999 39.000 -0.416 0.000 1.260 10 F HN -0.160 nan 8.300 nan 0.000 0.465 11 Q N 1.336 121.266 119.800 0.216 0.000 2.327 11 Q HA 0.639 4.979 4.340 -0.000 0.000 0.265 11 Q C -2.168 173.944 176.000 0.188 0.000 0.993 11 Q CA -0.548 55.348 55.803 0.155 0.000 0.885 11 Q CB 2.344 31.115 28.738 0.055 0.000 1.379 11 Q HN 0.466 nan 8.270 nan 0.000 0.408 12 V N 4.386 124.364 119.914 0.105 0.000 2.459 12 V HA 0.657 4.777 4.120 -0.000 0.000 0.295 12 V C -0.327 175.811 176.094 0.074 0.000 1.029 12 V CA -0.642 61.699 62.300 0.068 0.000 0.874 12 V CB 1.389 33.233 31.823 0.035 0.000 0.985 12 V HN 0.774 nan 8.190 nan 0.000 0.438 13 L N 3.271 124.542 121.223 0.081 0.000 2.388 13 L HA 0.597 4.937 4.340 -0.000 0.000 0.264 13 L C -0.213 176.708 176.870 0.086 0.000 0.998 13 L CA -0.766 54.116 54.840 0.069 0.000 0.817 13 L CB 2.589 44.674 42.059 0.045 0.000 1.338 13 L HN 0.616 nan 8.230 nan 0.000 0.414 14 K N 0.730 121.173 120.400 0.073 0.000 2.144 14 K HA 0.306 4.626 4.320 -0.000 0.000 0.270 14 K C -0.524 176.107 176.600 0.050 0.000 1.005 14 K CA -0.492 55.838 56.287 0.071 0.000 0.932 14 K CB 1.223 33.760 32.500 0.062 0.000 1.021 14 K HN 0.529 nan 8.250 nan 0.000 0.462 15 T N 2.248 116.833 114.554 0.051 0.000 2.866 15 T HA 0.109 4.459 4.350 -0.000 0.000 0.293 15 T C 1.042 175.752 174.700 0.018 0.000 1.005 15 T CA 1.254 63.374 62.100 0.033 0.000 1.162 15 T CB 0.281 69.169 68.868 0.034 0.000 0.968 15 T HN 0.916 nan 8.240 nan 0.000 0.530 16 G N 2.895 111.697 108.800 0.004 0.000 2.254 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.225 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.225 16 G C 0.146 175.040 174.900 -0.009 0.000 1.003 16 G CA -0.266 44.831 45.100 -0.005 0.000 0.622 16 G HN 0.681 nan 8.290 nan 0.000 0.507 17 Q N 0.820 120.618 119.800 -0.003 0.000 2.417 17 Q HA 0.582 4.922 4.340 -0.000 0.000 0.241 17 Q C 0.151 176.138 176.000 -0.023 0.000 1.008 17 Q CA 0.323 56.123 55.803 -0.006 0.000 0.901 17 Q CB 0.948 29.691 28.738 0.008 0.000 1.259 17 Q HN 0.302 nan 8.270 nan 0.000 0.489 18 S N 1.040 116.724 115.700 -0.027 0.000 2.687 18 S HA 0.713 5.183 4.470 -0.000 0.000 0.283 18 S C -0.491 174.080 174.600 -0.049 0.000 1.170 18 S CA -0.597 57.576 58.200 -0.045 0.000 1.008 18 S CB 0.950 64.124 63.200 -0.043 0.000 1.026 18 S HN 0.554 nan 8.310 nan 0.000 0.541 19 M N 1.904 121.459 119.600 -0.075 0.000 2.484 19 M HA 0.235 4.715 4.480 -0.000 0.000 0.292 19 M C -1.905 174.317 176.300 -0.130 0.000 1.123 19 M CA -0.276 54.972 55.300 -0.087 0.000 0.910 19 M CB 1.913 34.462 32.600 -0.085 0.000 1.782 19 M HN 0.691 nan 8.290 nan 0.000 0.512 20 T N 4.459 118.937 114.554 -0.126 0.000 2.812 20 T HA 0.668 5.018 4.350 -0.000 0.000 0.282 20 T C -1.120 173.477 174.700 -0.171 0.000 0.990 20 T CA -0.517 61.486 62.100 -0.163 0.000 0.960 20 T CB 0.701 69.499 68.868 -0.117 0.000 0.948 20 T HN 0.613 nan 8.240 nan 0.000 0.438 21 L N 5.066 126.121 121.223 -0.280 0.000 2.292 21 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 21 L C 0.418 177.268 176.870 -0.032 0.000 1.065 21 L CA -0.881 53.820 54.840 -0.231 0.000 0.806 21 L CB 1.194 42.939 42.059 -0.524 0.000 1.175 21 L HN 0.493 nan 8.230 nan 0.000 0.431 22 Q N 2.620 122.481 119.800 0.101 0.000 2.271 22 Q HA 0.331 4.671 4.340 -0.000 0.000 0.258 22 Q C -0.854 175.307 176.000 0.268 0.000 0.936 22 Q CA -0.305 55.598 55.803 0.167 0.000 0.909 22 Q CB 2.627 31.415 28.738 0.084 0.000 1.253 22 Q HN 0.657 nan 8.270 nan 0.000 0.440 23 c N 1.871 120.634 118.600 0.272 0.000 2.441 23 c HA 0.896 5.466 4.570 -0.000 0.000 0.318 23 c C -0.751 173.393 174.090 0.090 0.000 1.222 23 c CA -0.192 56.210 56.329 0.121 0.000 1.474 23 c CB 0.419 42.871 42.510 -0.096 0.000 2.125 23 c HN 0.890 nan 8.230 nan 0.000 0.479 24 A N 5.349 128.197 122.820 0.045 0.000 2.401 24 A HA 0.874 5.194 4.320 -0.000 0.000 0.310 24 A C -1.239 176.350 177.584 0.010 0.000 1.075 24 A CA -0.324 51.734 52.037 0.036 0.000 0.746 24 A CB 1.705 20.725 19.000 0.035 0.000 1.277 24 A HN 0.898 nan 8.150 nan 0.000 0.425 25 Q N 1.441 121.239 119.800 -0.003 0.000 2.271 25 Q HA 0.266 4.606 4.340 -0.000 0.000 0.268 25 Q C -1.615 174.353 176.000 -0.053 0.000 1.021 25 Q CA -0.343 55.441 55.803 -0.033 0.000 0.802 25 Q CB 2.003 30.719 28.738 -0.036 0.000 1.282 25 Q HN 0.868 nan 8.270 nan 0.000 0.431 26 D N 3.946 124.304 120.400 -0.070 0.000 2.501 26 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 26 D C 0.579 176.816 176.300 -0.105 0.000 1.202 26 D CA -0.109 53.851 54.000 -0.066 0.000 0.829 26 D CB 0.187 40.965 40.800 -0.036 0.000 1.023 26 D HN 0.549 nan 8.370 nan 0.000 0.499 27 M N 0.079 119.552 119.600 -0.213 0.000 2.494 27 M HA 0.117 4.597 4.480 -0.000 0.000 0.232 27 M C 0.216 176.367 176.300 -0.248 0.000 1.137 27 M CA -0.079 55.035 55.300 -0.310 0.000 1.012 27 M CB -0.591 31.604 32.600 -0.674 0.000 1.567 27 M HN -0.058 nan 8.290 nan 0.000 0.486 28 N N 1.416 120.032 118.700 -0.141 0.000 2.716 28 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 28 N C -0.887 174.657 175.510 0.056 0.000 1.033 28 N CA -0.176 52.852 53.050 -0.037 0.000 0.727 28 N CB -0.428 38.056 38.487 -0.006 0.000 0.950 28 N HN 0.400 nan 8.380 nan 0.000 0.541 29 H N 0.136 119.196 119.070 -0.017 0.000 2.629 29 H HA 0.138 4.694 4.556 -0.000 0.000 0.357 29 H C 1.342 176.634 175.328 -0.060 0.000 1.121 29 H CA -0.399 55.627 56.048 -0.037 0.000 1.406 29 H CB 0.836 30.571 29.762 -0.046 0.000 1.456 29 H HN 0.247 nan 8.280 nan 0.000 0.579 30 N N 0.382 119.116 118.700 0.057 0.000 2.135 30 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 30 N C 0.512 175.968 175.510 -0.090 0.000 1.027 30 N CA 0.672 53.706 53.050 -0.027 0.000 0.849 30 N CB 0.110 38.574 38.487 -0.038 0.000 1.002 30 N HN 0.293 nan 8.380 nan 0.000 0.425 31 S N 0.214 115.863 115.700 -0.084 0.000 2.508 31 S HA 0.581 5.051 4.470 -0.000 0.000 0.284 31 S C -0.402 174.047 174.600 -0.252 0.000 1.192 31 S CA -0.442 57.643 58.200 -0.192 0.000 1.070 31 S CB 0.470 63.631 63.200 -0.066 0.000 1.004 31 S HN 0.025 nan 8.310 nan 0.000 0.493 32 M N 3.549 122.815 119.600 -0.557 0.000 2.550 32 M HA 0.510 4.990 4.480 -0.000 0.000 0.292 32 M C -1.884 174.065 176.300 -0.584 0.000 1.221 32 M CA -0.588 54.456 55.300 -0.427 0.000 0.873 32 M CB 2.287 34.675 32.600 -0.353 0.000 1.727 32 M HN 0.628 nan 8.290 nan 0.000 0.459 33 Y N -0.564 119.776 120.300 0.067 0.000 2.470 33 Y HA 0.421 4.972 4.550 0.000 0.000 0.341 33 Y C -1.553 174.341 175.900 -0.010 0.000 1.021 33 Y CA -0.716 57.443 58.100 0.099 0.000 1.025 33 Y CB 1.463 39.895 38.460 -0.047 0.000 1.266 33 Y HN 0.643 nan 8.280 nan 0.000 0.448 34 W N 3.319 124.734 121.300 0.191 0.000 2.429 34 W HA 0.619 5.279 4.660 -0.000 0.000 0.314 34 W C -1.208 175.241 176.519 -0.115 0.000 1.062 34 W CA -0.575 56.812 57.345 0.069 0.000 1.211 34 W CB 1.079 30.515 29.460 -0.040 0.000 1.305 34 W HN 0.430 nan 8.180 nan 0.000 0.476 35 Y N 2.239 122.872 120.300 0.554 0.000 2.509 35 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 35 Y C 0.274 176.362 175.900 0.313 0.000 1.038 35 Y CA -1.466 56.860 58.100 0.376 0.000 1.089 35 Y CB 1.731 40.398 38.460 0.345 0.000 1.241 35 Y HN 0.318 nan 8.280 nan 0.000 0.468 36 R N 1.210 121.868 120.500 0.263 0.000 2.711 36 R HA 0.574 4.914 4.340 -0.000 0.000 0.284 36 R C -1.385 174.950 176.300 0.059 0.000 0.968 36 R CA -1.081 54.982 56.100 -0.061 0.000 0.924 36 R CB 2.003 32.104 30.300 -0.332 0.000 1.162 36 R HN 0.708 nan 8.270 nan 0.000 0.465 37 Q N 2.051 121.861 119.800 0.017 0.000 2.322 37 Q HA 0.259 4.599 4.340 -0.000 0.000 0.265 37 Q C -1.408 174.592 176.000 0.001 0.000 0.985 37 Q CA -0.671 55.172 55.803 0.067 0.000 0.849 37 Q CB 1.711 30.559 28.738 0.184 0.000 1.274 37 Q HN 0.658 nan 8.270 nan 0.000 0.449 38 D N 5.226 125.636 120.400 0.016 0.000 2.738 38 D HA 0.303 4.943 4.640 -0.000 0.000 0.237 38 D C -2.577 173.738 176.300 0.025 0.000 1.123 38 D CA -1.523 52.488 54.000 0.018 0.000 0.856 38 D CB 2.079 42.894 40.800 0.024 0.000 1.552 38 D HN 0.378 nan 8.370 nan 0.000 0.480 39 P HA 0.154 nan 4.420 nan 0.000 0.258 39 P C 0.835 178.149 177.300 0.024 0.000 1.214 39 P CA 0.545 63.662 63.100 0.029 0.000 0.872 39 P CB 0.263 31.987 31.700 0.040 0.000 0.890 40 G N 3.057 111.865 108.800 0.014 0.000 2.238 40 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 40 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 40 G C 0.783 175.688 174.900 0.009 0.000 0.996 40 G CA 0.098 45.204 45.100 0.010 0.000 0.632 40 G HN 0.426 nan 8.290 nan 0.000 0.503 41 M N 1.042 120.651 119.600 0.014 0.000 2.510 41 M HA 0.493 4.973 4.480 -0.000 0.000 0.256 41 M C 1.750 178.056 176.300 0.009 0.000 1.132 41 M CA 2.072 57.383 55.300 0.018 0.000 1.105 41 M CB 0.137 32.755 32.600 0.031 0.000 1.375 41 M HN 1.659 nan 8.290 nan 0.000 0.477 42 G N 0.453 109.250 108.800 -0.005 0.000 2.562 42 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.250 42 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.250 42 G C -0.525 174.368 174.900 -0.012 0.000 1.269 42 G CA -0.586 44.496 45.100 -0.030 0.000 0.919 42 G HN 0.268 nan 8.290 nan 0.000 0.574 43 L N 1.077 122.273 121.223 -0.045 0.000 2.257 43 L HA 0.503 4.843 4.340 -0.000 0.000 0.290 43 L C 0.900 177.861 176.870 0.151 0.000 1.044 43 L CA -0.380 54.466 54.840 0.010 0.000 0.810 43 L CB 1.055 42.980 42.059 -0.223 0.000 1.193 43 L HN 0.461 nan 8.230 nan 0.000 0.425 44 R N 3.015 123.662 120.500 0.245 0.000 2.338 44 R HA 0.403 4.743 4.340 -0.000 0.000 0.317 44 R C -0.735 175.761 176.300 0.327 0.000 0.968 44 R CA -1.087 55.163 56.100 0.250 0.000 0.849 44 R CB 2.187 32.569 30.300 0.137 0.000 1.128 44 R HN 0.334 nan 8.270 nan 0.000 0.448 45 L N 4.589 125.969 121.223 0.262 0.000 2.462 45 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 45 L C 0.747 177.625 176.870 0.014 0.000 1.166 45 L CA 0.541 55.374 54.840 -0.013 0.000 0.880 45 L CB 0.407 42.447 42.059 -0.032 0.000 1.142 45 L HN 0.685 nan 8.230 nan 0.000 0.473 46 I N 4.736 125.308 120.570 0.003 0.000 2.364 46 I HA 0.040 4.210 4.170 -0.000 0.000 0.241 46 I C 0.096 176.207 176.117 -0.009 0.000 1.082 46 I CA 0.764 62.056 61.300 -0.013 0.000 1.401 46 I CB -0.691 37.246 38.000 -0.105 0.000 1.126 46 I HN 0.499 nan 8.210 nan 0.000 0.429 47 Y N -1.068 119.323 120.300 0.153 0.000 2.609 47 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 47 Y C -0.669 175.491 175.900 0.434 0.000 1.129 47 Y CA -1.115 57.139 58.100 0.257 0.000 1.040 47 Y CB 2.146 40.727 38.460 0.202 0.000 1.310 47 Y HN 0.108 nan 8.280 nan 0.000 0.460 48 Y N -1.068 119.466 120.300 0.391 0.000 2.644 48 Y HA 0.803 5.353 4.550 0.000 0.000 0.338 48 Y C -1.235 174.590 175.900 -0.126 0.000 1.119 48 Y CA -1.283 56.867 58.100 0.084 0.000 1.060 48 Y CB 2.042 40.404 38.460 -0.163 0.000 1.294 48 Y HN 0.383 nan 8.280 nan 0.000 0.472 49 S N 0.804 116.143 115.700 -0.602 0.000 2.789 49 S HA 0.605 5.075 4.470 -0.000 0.000 0.286 49 S C 0.353 174.669 174.600 -0.474 0.000 1.153 49 S CA -0.030 57.759 58.200 -0.685 0.000 1.084 49 S CB 0.908 63.431 63.200 -1.128 0.000 1.036 49 S HN 1.218 nan 8.310 nan 0.000 0.484 50 A N 3.612 126.244 122.820 -0.313 0.000 2.019 50 A HA 0.296 4.616 4.320 -0.000 0.000 0.219 50 A C 1.111 178.602 177.584 -0.155 0.000 1.164 50 A CA 1.367 53.315 52.037 -0.148 0.000 0.644 50 A CB -0.458 18.503 19.000 -0.064 0.000 0.805 50 A HN 1.570 nan 8.150 nan 0.000 0.449 51 S N -2.254 113.333 115.700 -0.189 0.000 2.655 51 S HA 0.354 4.824 4.470 -0.000 0.000 0.266 51 S C -0.748 173.761 174.600 -0.152 0.000 1.149 51 S CA -0.440 57.674 58.200 -0.144 0.000 0.818 51 S CB 0.456 63.602 63.200 -0.089 0.000 1.130 51 S HN 0.349 nan 8.310 nan 0.000 0.476 52 E N 0.055 120.192 120.200 -0.104 0.000 2.585 52 E HA 0.344 4.694 4.350 -0.000 0.000 0.252 52 E C 1.318 177.877 176.600 -0.069 0.000 0.981 52 E CA 1.311 57.664 56.400 -0.078 0.000 0.943 52 E CB -0.562 29.109 29.700 -0.048 0.000 0.923 52 E HN 1.565 nan 8.360 nan 0.000 0.486 53 G N 3.518 112.281 108.800 -0.063 0.000 2.195 53 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 53 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 53 G C 0.199 175.063 174.900 -0.060 0.000 0.984 53 G CA 0.303 45.375 45.100 -0.047 0.000 0.633 53 G HN 0.605 nan 8.290 nan 0.000 0.525 54 T N 1.504 115.999 114.554 -0.097 0.000 2.797 54 T HA 0.671 5.021 4.350 -0.000 0.000 0.279 54 T C 0.109 174.712 174.700 -0.161 0.000 0.991 54 T CA 0.413 62.445 62.100 -0.114 0.000 0.979 54 T CB 1.981 70.775 68.868 -0.123 0.000 0.943 54 T HN 1.037 nan 8.240 nan 0.000 0.444 55 T N 0.174 114.653 114.554 -0.125 0.000 2.909 55 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 55 T C -1.735 172.895 174.700 -0.116 0.000 1.073 55 T CA -0.921 61.111 62.100 -0.114 0.000 0.999 55 T CB 2.157 71.028 68.868 0.005 0.000 1.098 55 T HN 0.393 nan 8.240 nan 0.000 0.477 56 D N 1.113 121.391 120.400 -0.203 0.000 2.756 56 D HA 0.324 4.964 4.640 -0.000 0.000 0.226 56 D C -0.643 175.665 176.300 0.013 0.000 1.186 56 D CA -0.717 53.169 54.000 -0.189 0.000 0.845 56 D CB 2.565 43.051 40.800 -0.522 0.000 1.610 56 D HN 0.533 nan 8.370 nan 0.000 0.465 57 K N 0.547 120.942 120.400 -0.009 0.000 2.350 57 K HA 0.436 4.756 4.320 -0.000 0.000 0.279 57 K C 0.687 177.264 176.600 -0.040 0.000 1.027 57 K CA -0.253 55.860 56.287 -0.290 0.000 0.969 57 K CB 1.115 33.481 32.500 -0.223 0.000 0.954 57 K HN 0.429 nan 8.250 nan 0.000 0.474 58 G N 1.764 110.487 108.800 -0.127 0.000 2.714 58 G HA2 0.002 3.962 3.960 -0.000 0.000 0.197 58 G HA3 0.002 3.962 3.960 -0.000 0.000 0.197 58 G C 0.335 175.228 174.900 -0.011 0.000 1.449 58 G CA -0.218 44.900 45.100 0.029 0.000 1.065 58 G HN 0.690 nan 8.290 nan 0.000 0.575 59 E N -1.228 118.983 120.200 0.018 0.000 2.107 59 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 59 E C 0.952 177.569 176.600 0.028 0.000 0.982 59 E CA 1.045 57.463 56.400 0.030 0.000 0.809 59 E CB 0.112 29.844 29.700 0.054 0.000 0.756 59 E HN 0.248 nan 8.360 nan 0.000 0.459 60 V N -1.352 118.582 119.914 0.032 0.000 2.468 60 V HA 0.237 4.357 4.120 -0.000 0.000 0.256 60 V C -2.285 173.876 176.094 0.112 0.000 0.998 60 V CA -1.198 61.149 62.300 0.079 0.000 1.114 60 V CB 0.739 32.635 31.823 0.121 0.000 1.378 60 V HN -0.023 nan 8.190 nan 0.000 0.573 61 P HA -0.028 nan 4.420 nan 0.000 0.231 61 P C 0.480 177.956 177.300 0.293 0.000 1.168 61 P CA 0.427 63.523 63.100 -0.007 0.000 0.779 61 P CB 0.092 31.558 31.700 -0.391 0.000 0.844 62 N N 1.171 119.987 118.700 0.193 0.000 2.365 62 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 62 N C 0.919 176.442 175.510 0.022 0.000 1.288 62 N CA 1.202 54.323 53.050 0.119 0.000 0.869 62 N CB -0.060 38.470 38.487 0.071 0.000 1.071 62 N HN 0.159 nan 8.380 nan 0.000 0.480 66 N N 0.416 119.122 118.700 0.009 0.000 2.328 66 N HA 0.857 5.597 4.740 -0.000 0.000 0.299 66 N C -1.661 173.608 175.510 -0.402 0.000 1.179 66 N CA -1.008 51.903 53.050 -0.230 0.000 0.793 66 N CB 2.746 41.145 38.487 -0.146 0.000 1.366 66 N HN 0.398 nan 8.380 nan 0.000 0.493 67 V N -1.999 117.591 119.914 -0.540 0.000 3.040 67 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 67 V C -0.683 175.311 176.094 -0.167 0.000 1.115 67 V CA -0.769 61.288 62.300 -0.405 0.000 0.998 67 V CB 1.634 33.202 31.823 -0.426 0.000 1.042 67 V HN 0.617 nan 8.190 nan 0.000 0.433 68 S N 1.794 117.471 115.700 -0.039 0.000 2.672 68 S HA 0.714 5.184 4.470 -0.000 0.000 0.291 68 S C -0.812 173.929 174.600 0.235 0.000 1.145 68 S CA -0.696 57.540 58.200 0.060 0.000 1.013 68 S CB 1.608 64.808 63.200 -0.000 0.000 1.017 68 S HN 1.090 nan 8.310 nan 0.000 0.487 69 R N 5.087 125.706 120.500 0.199 0.000 2.335 69 R HA 0.510 4.850 4.340 -0.000 0.000 0.302 69 R C 0.264 176.599 176.300 0.058 0.000 1.147 69 R CA -0.352 55.843 56.100 0.160 0.000 1.111 69 R CB -0.265 30.029 30.300 -0.010 0.000 1.122 69 R HN 0.799 nan 8.270 nan 0.000 0.557 70 L N 1.902 123.163 121.223 0.064 0.000 2.270 70 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 70 L C 0.173 177.052 176.870 0.016 0.000 1.104 70 L CA 0.523 55.382 54.840 0.031 0.000 0.804 70 L CB -0.324 41.754 42.059 0.032 0.000 0.937 70 L HN 0.645 nan 8.230 nan 0.000 0.450 71 N N -2.659 116.051 118.700 0.018 0.000 3.204 71 N HA 0.181 4.921 4.740 -0.000 0.000 0.285 71 N C -0.107 175.397 175.510 -0.009 0.000 1.536 71 N CA -0.910 52.141 53.050 0.003 0.000 0.832 71 N CB 0.598 39.090 38.487 0.008 0.000 1.645 71 N HN -0.295 nan 8.380 nan 0.000 0.586 72 K N -0.329 120.061 120.400 -0.016 0.000 2.147 72 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 72 K C 1.522 178.110 176.600 -0.021 0.000 1.049 72 K CA 1.016 57.286 56.287 -0.027 0.000 0.936 72 K CB -0.045 32.443 32.500 -0.021 0.000 0.722 72 K HN 0.351 nan 8.250 nan 0.000 0.446 73 R N 0.933 121.431 120.500 -0.003 0.000 2.100 73 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 73 R C 0.162 176.482 176.300 0.032 0.000 1.091 73 R CA 0.805 56.907 56.100 0.005 0.000 0.986 73 R CB 0.323 30.628 30.300 0.007 0.000 0.888 73 R HN 0.233 nan 8.270 nan 0.000 0.444 74 E N -0.173 120.063 120.200 0.060 0.000 2.199 74 E HA 0.244 4.594 4.350 -0.000 0.000 0.269 74 E C -1.602 175.134 176.600 0.226 0.000 0.899 74 E CA -0.571 55.899 56.400 0.117 0.000 0.772 74 E CB 1.999 31.754 29.700 0.092 0.000 1.155 74 E HN -0.117 nan 8.360 nan 0.000 0.408 75 F N 1.887 121.874 119.950 0.062 0.000 2.659 75 F HA 0.325 4.852 4.527 -0.000 0.000 0.342 75 F C -1.014 174.978 175.800 0.321 0.000 1.168 75 F CA -1.010 57.063 58.000 0.123 0.000 1.003 75 F CB 1.277 40.305 39.000 0.046 0.000 1.267 75 F HN 0.215 nan 8.300 nan 0.000 0.463 76 S N 5.959 121.728 115.700 0.114 0.000 2.508 76 S HA 0.626 5.096 4.470 -0.000 0.000 0.284 76 S C -0.988 173.408 174.600 -0.341 0.000 1.192 76 S CA -0.497 57.684 58.200 -0.031 0.000 1.070 76 S CB 1.487 64.666 63.200 -0.035 0.000 1.004 76 S HN 0.602 nan 8.310 nan 0.000 0.493 77 L N 4.283 125.161 121.223 -0.574 0.000 2.305 77 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 77 L C -0.219 176.334 176.870 -0.529 0.000 1.013 77 L CA -0.348 53.976 54.840 -0.860 0.000 0.819 77 L CB 0.925 41.910 42.059 -1.790 0.000 1.227 77 L HN 0.668 nan 8.230 nan 0.000 0.417 78 R N 4.684 124.984 120.500 -0.334 0.000 2.514 78 R HA 0.654 4.994 4.340 -0.000 0.000 0.301 78 R C -1.692 174.532 176.300 -0.128 0.000 0.962 78 R CA -0.768 55.204 56.100 -0.214 0.000 0.882 78 R CB 1.159 31.363 30.300 -0.160 0.000 1.143 78 R HN 0.616 nan 8.270 nan 0.000 0.452 79 L N 4.502 125.643 121.223 -0.137 0.000 2.259 79 L HA 0.256 4.596 4.340 -0.000 0.000 0.288 79 L C 1.170 177.970 176.870 -0.117 0.000 1.051 79 L CA 0.013 54.769 54.840 -0.140 0.000 0.824 79 L CB 1.503 43.471 42.059 -0.151 0.000 1.206 79 L HN 0.749 nan 8.230 nan 0.000 0.429 80 E N 0.607 120.743 120.200 -0.107 0.000 2.046 80 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 80 E C 0.317 176.876 176.600 -0.068 0.000 0.982 80 E CA 0.713 57.066 56.400 -0.078 0.000 0.800 80 E CB 0.382 30.044 29.700 -0.064 0.000 0.756 80 E HN 0.418 nan 8.360 nan 0.000 0.449 81 S N 0.033 115.686 115.700 -0.079 0.000 2.664 81 S HA 0.507 4.977 4.470 -0.000 0.000 0.262 81 S C -0.751 173.806 174.600 -0.072 0.000 1.229 81 S CA -0.448 57.715 58.200 -0.061 0.000 1.151 81 S CB 0.558 63.729 63.200 -0.048 0.000 1.054 81 S HN 0.215 nan 8.310 nan 0.000 0.483 82 A N 3.652 126.438 122.820 -0.056 0.000 2.520 82 A HA 0.643 4.963 4.320 -0.000 0.000 0.245 82 A C 0.570 178.142 177.584 -0.021 0.000 1.072 82 A CA 0.176 52.186 52.037 -0.045 0.000 0.761 82 A CB -0.058 18.931 19.000 -0.018 0.000 1.004 82 A HN 1.189 nan 8.150 nan 0.000 0.499 83 A N 4.106 126.914 122.820 -0.020 0.000 2.374 83 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 83 A C -1.851 175.758 177.584 0.043 0.000 1.094 83 A CA -1.813 50.228 52.037 0.006 0.000 0.765 83 A CB 0.989 19.982 19.000 -0.011 0.000 1.268 83 A HN 0.487 nan 8.150 nan 0.000 0.438 84 P HA -0.204 nan 4.420 nan 0.000 0.217 84 P C 1.560 178.919 177.300 0.099 0.000 1.148 84 P CA 2.192 65.348 63.100 0.092 0.000 0.828 84 P CB 0.125 31.878 31.700 0.089 0.000 0.783 85 S N -1.319 114.429 115.700 0.079 0.000 2.507 85 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 85 S C 1.674 176.345 174.600 0.118 0.000 0.988 85 S CA 0.766 59.018 58.200 0.087 0.000 0.944 85 S CB -0.956 62.284 63.200 0.066 0.000 0.762 85 S HN 0.280 nan 8.310 nan 0.000 0.526 86 Q N 0.883 120.761 119.800 0.131 0.000 2.360 86 Q HA 0.139 4.478 4.340 -0.000 0.000 0.202 86 Q C -0.267 175.903 176.000 0.283 0.000 0.915 86 Q CA 0.070 56.010 55.803 0.229 0.000 0.943 86 Q CB 0.131 28.959 28.738 0.150 0.000 1.064 86 Q HN 0.432 nan 8.270 nan 0.000 0.511 87 T N 1.072 115.743 114.554 0.195 0.000 2.793 87 T HA 0.170 4.520 4.350 -0.000 0.000 0.289 87 T C -0.116 174.666 174.700 0.137 0.000 0.956 87 T CA 0.348 62.560 62.100 0.187 0.000 1.177 87 T CB 0.461 69.426 68.868 0.161 0.000 0.897 87 T HN 0.053 nan 8.240 nan 0.000 0.533 88 S N 2.210 117.980 115.700 0.116 0.000 2.655 88 S HA 0.520 4.990 4.470 -0.000 0.000 0.266 88 S C -1.545 172.973 174.600 -0.137 0.000 1.149 88 S CA -0.789 57.358 58.200 -0.088 0.000 0.818 88 S CB 0.929 63.917 63.200 -0.355 0.000 1.130 88 S HN 0.391 nan 8.310 nan 0.000 0.476 89 V N 2.714 122.480 119.914 -0.246 0.000 2.398 89 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 89 V C -1.375 174.490 176.094 -0.381 0.000 1.026 89 V CA -0.374 61.772 62.300 -0.257 0.000 0.868 89 V CB 0.688 32.400 31.823 -0.186 0.000 0.982 89 V HN 0.758 nan 8.190 nan 0.000 0.443 90 Y N 4.231 124.407 120.300 -0.207 0.000 2.330 90 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 90 Y C -0.386 175.475 175.900 -0.066 0.000 1.036 90 Y CA -0.592 57.510 58.100 0.004 0.000 1.125 90 Y CB 1.572 40.051 38.460 0.032 0.000 1.194 90 Y HN 0.508 nan 8.280 nan 0.000 0.469 91 F N 1.933 122.204 119.950 0.534 0.000 2.518 91 F HA 0.435 4.962 4.527 -0.000 0.000 0.323 91 F C -0.281 175.697 175.800 0.296 0.000 1.129 91 F CA -1.009 57.232 58.000 0.403 0.000 0.920 91 F CB 1.210 40.429 39.000 0.364 0.000 1.160 91 F HN 0.437 nan 8.300 nan 0.000 0.440 92 c N 3.525 122.152 118.600 0.046 0.000 2.401 92 c HA 0.927 5.497 4.570 -0.000 0.000 0.365 92 c C -0.088 173.956 174.090 -0.076 0.000 1.250 92 c CA -0.134 55.929 56.329 -0.443 0.000 2.131 92 c CB -0.612 41.348 42.510 -0.917 0.000 2.445 92 c HN 0.914 nan 8.230 nan 0.000 0.550 93 A N 3.569 126.333 122.820 -0.093 0.000 2.475 93 A HA 0.789 5.109 4.320 -0.000 0.000 0.301 93 A C -0.546 177.010 177.584 -0.046 0.000 1.059 93 A CA -0.261 51.597 52.037 -0.298 0.000 0.710 93 A CB 1.636 20.329 19.000 -0.511 0.000 1.288 93 A HN 1.020 nan 8.150 nan 0.000 0.408 94 S N 3.020 118.671 115.700 -0.083 0.000 2.356 94 S HA 0.527 4.997 4.470 -0.000 0.000 0.171 94 S C -2.829 171.745 174.600 -0.045 0.000 1.399 94 S CA -0.997 57.255 58.200 0.087 0.000 1.225 94 S CB 0.688 63.989 63.200 0.167 0.000 1.271 94 S HN 0.581 nan 8.310 nan 0.000 0.427 98 L N 0.684 121.889 121.223 -0.030 0.000 2.667 98 L HA 0.578 4.918 4.340 -0.000 0.000 0.232 98 L C 1.063 178.034 176.870 0.168 0.000 1.138 98 L CA 0.725 55.598 54.840 0.055 0.000 0.921 98 L CB 0.800 42.873 42.059 0.025 0.000 1.180 98 L HN 0.583 nan 8.230 nan 0.000 0.487 99 A N -0.260 122.762 122.820 0.337 0.000 3.266 99 A HA 0.533 4.853 4.320 -0.000 0.000 0.310 99 A C 1.163 178.864 177.584 0.195 0.000 1.066 99 A CA -0.059 52.135 52.037 0.261 0.000 0.839 99 A CB 0.049 19.180 19.000 0.219 0.000 1.192 99 A HN 0.240 nan 8.150 nan 0.000 0.496 100 G N 0.684 109.622 108.800 0.231 0.000 2.479 100 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 100 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 100 G C 0.630 175.454 174.900 -0.128 0.000 1.115 100 G CA 1.024 46.134 45.100 0.018 0.000 0.757 100 G HN 0.832 nan 8.290 nan 0.000 0.560 106 Q N 2.423 122.048 119.800 -0.291 0.000 2.322 106 Q HA 0.245 4.585 4.340 -0.000 0.000 0.256 106 Q C -0.603 175.320 176.000 -0.128 0.000 0.960 106 Q CA 0.117 55.813 55.803 -0.178 0.000 0.934 106 Q CB 0.438 29.155 28.738 -0.034 0.000 1.200 106 Q HN 0.687 nan 8.270 nan 0.000 0.435 107 Y N 2.418 122.779 120.300 0.102 0.000 2.457 107 Y HA 0.318 4.867 4.550 -0.000 0.000 0.263 107 Y C -0.008 175.765 175.900 -0.212 0.000 1.164 107 Y CA -0.393 57.696 58.100 -0.019 0.000 1.274 107 Y CB 0.860 39.288 38.460 -0.054 0.000 1.097 107 Y HN 0.556 nan 8.280 nan 0.000 0.523 108 F N -0.230 119.797 119.950 0.128 0.000 2.532 108 F HA 0.576 5.104 4.527 0.000 0.000 0.321 108 F C 0.844 176.713 175.800 0.115 0.000 1.089 108 F CA -1.417 56.647 58.000 0.107 0.000 0.926 108 F CB 1.095 40.105 39.000 0.016 0.000 1.168 108 F HN -0.171 nan 8.300 nan 0.000 0.459 109 G N 1.608 110.591 108.800 0.305 0.000 2.651 109 G HA2 0.336 4.296 3.960 -0.000 0.000 0.260 109 G HA3 0.336 4.296 3.960 -0.000 0.000 0.260 109 G C -2.099 172.977 174.900 0.293 0.000 1.216 109 G CA -1.132 44.095 45.100 0.213 0.000 0.913 109 G HN 0.461 nan 8.290 nan 0.000 0.535 110 P HA 0.164 nan 4.420 nan 0.000 0.237 110 P C 0.824 178.135 177.300 0.019 0.000 1.178 110 P CA 1.107 64.278 63.100 0.118 0.000 0.766 110 P CB 0.115 31.829 31.700 0.023 0.000 0.876 111 G N -0.283 108.438 108.800 -0.131 0.000 2.721 111 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 111 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 111 G C -0.418 174.215 174.900 -0.445 0.000 1.236 111 G CA -0.415 44.292 45.100 -0.655 0.000 0.786 111 G HN 0.380 nan 8.290 nan 0.000 0.616 112 T N 0.021 114.353 114.554 -0.370 0.000 2.792 112 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 112 T C 0.241 174.744 174.700 -0.328 0.000 0.990 112 T CA -0.720 61.173 62.100 -0.344 0.000 0.960 112 T CB 1.317 70.090 68.868 -0.158 0.000 0.939 112 T HN 0.717 nan 8.240 nan 0.000 0.439 113 R N 3.258 123.427 120.500 -0.551 0.000 2.216 113 R HA 0.428 4.768 4.340 -0.000 0.000 0.332 113 R C -0.666 175.542 176.300 -0.154 0.000 1.056 113 R CA -0.561 55.287 56.100 -0.420 0.000 0.901 113 R CB 0.966 30.838 30.300 -0.712 0.000 1.039 113 R HN 0.680 nan 8.270 nan 0.000 0.456 114 L N 2.359 123.642 121.223 0.100 0.000 2.341 114 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 114 L C -0.865 176.169 176.870 0.274 0.000 1.005 114 L CA -0.194 54.777 54.840 0.219 0.000 0.818 114 L CB 2.211 44.383 42.059 0.189 0.000 1.259 114 L HN 0.437 nan 8.230 nan 0.000 0.418 115 T N 4.213 118.923 114.554 0.259 0.000 2.792 115 T HA 0.470 4.820 4.350 -0.000 0.000 0.280 115 T C -0.649 174.126 174.700 0.124 0.000 0.990 115 T CA -0.374 61.812 62.100 0.144 0.000 0.960 115 T CB 1.625 70.458 68.868 -0.059 0.000 0.939 115 T HN 0.313 nan 8.240 nan 0.000 0.439 116 V N 3.598 123.598 119.914 0.142 0.000 2.350 116 V HA 0.546 4.666 4.120 -0.000 0.000 0.276 116 V C 0.575 176.772 176.094 0.171 0.000 1.028 116 V CA -0.478 61.901 62.300 0.132 0.000 0.860 116 V CB 1.248 33.133 31.823 0.104 0.000 0.990 116 V HN 0.950 nan 8.190 nan 0.000 0.453 117 T N 2.406 117.074 114.554 0.190 0.000 2.942 117 T HA 0.374 4.724 4.350 -0.000 0.000 0.289 117 T C 0.788 175.568 174.700 0.135 0.000 1.044 117 T CA -0.336 61.898 62.100 0.223 0.000 1.023 117 T CB 2.049 71.140 68.868 0.372 0.000 1.123 117 T HN 0.769 nan 8.240 nan 0.000 0.512 118 E N 0.959 121.217 120.200 0.098 0.000 2.216 118 E HA 0.107 4.457 4.350 -0.000 0.000 0.192 118 E C -0.063 176.570 176.600 0.056 0.000 0.988 118 E CA 0.740 57.176 56.400 0.061 0.000 0.834 118 E CB 0.316 30.038 29.700 0.037 0.000 0.772 118 E HN 0.555 nan 8.360 nan 0.000 0.479 119 D N -1.446 118.995 120.400 0.070 0.000 2.927 119 D HA 0.107 4.747 4.640 -0.000 0.000 0.219 119 D C 0.467 176.834 176.300 0.112 0.000 1.248 119 D CA -0.367 53.673 54.000 0.067 0.000 0.861 119 D CB 1.272 42.094 40.800 0.036 0.000 1.677 119 D HN 0.000 nan 8.370 nan 0.000 0.511 120 L N 2.715 124.016 121.223 0.131 0.000 2.376 120 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 120 L C 2.178 179.215 176.870 0.278 0.000 1.133 120 L CA 0.741 55.706 54.840 0.208 0.000 0.816 120 L CB -0.147 42.048 42.059 0.227 0.000 0.933 120 L HN 0.365 nan 8.230 nan 0.000 0.449 121 K N -0.824 119.684 120.400 0.180 0.000 2.525 121 K HA -0.058 4.262 4.320 -0.000 0.000 0.192 121 K C 1.095 177.732 176.600 0.062 0.000 1.029 121 K CA 0.841 57.217 56.287 0.149 0.000 1.029 121 K CB -0.342 32.143 32.500 -0.026 0.000 0.814 121 K HN 0.307 nan 8.250 nan 0.000 0.503 122 N N 0.842 119.610 118.700 0.112 0.000 2.459 122 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 122 N C -0.496 175.186 175.510 0.286 0.000 1.046 122 N CA 0.166 53.293 53.050 0.130 0.000 0.904 122 N CB 0.266 38.707 38.487 -0.076 0.000 0.964 122 N HN -0.043 nan 8.380 nan 0.000 0.444 123 V N 1.635 121.693 119.914 0.240 0.000 2.508 123 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 123 V C -0.500 175.592 176.094 -0.004 0.000 1.041 123 V CA 0.295 62.788 62.300 0.322 0.000 1.016 123 V CB -0.080 31.888 31.823 0.243 0.000 0.984 123 V HN 0.037 nan 8.190 nan 0.000 0.478 124 F N 5.941 126.032 119.950 0.236 0.000 2.569 124 F HA 0.559 5.086 4.527 0.000 0.000 0.312 124 F C -2.269 173.339 175.800 -0.321 0.000 1.109 124 F CA -2.151 55.863 58.000 0.024 0.000 0.919 124 F CB 2.803 41.836 39.000 0.055 0.000 1.211 124 F HN 0.317 nan 8.300 nan 0.000 0.446 125 P HA 0.243 nan 4.420 nan 0.000 0.276 125 P C -2.815 174.233 177.300 -0.420 0.000 1.252 125 P CA -1.769 60.748 63.100 -0.971 0.000 0.802 125 P CB 0.451 31.848 31.700 -0.506 0.000 1.035 126 P HA 0.246 nan 4.420 nan 0.000 0.278 126 P C -0.419 176.849 177.300 -0.053 0.000 1.238 126 P CA -0.031 63.031 63.100 -0.064 0.000 0.794 126 P CB 0.830 32.441 31.700 -0.149 0.000 0.955 127 E N 0.626 120.839 120.200 0.021 0.000 2.249 127 E HA 0.380 4.730 4.350 -0.000 0.000 0.280 127 E C -0.687 175.923 176.600 0.017 0.000 1.016 127 E CA -0.830 55.574 56.400 0.006 0.000 0.830 127 E CB 1.229 30.940 29.700 0.018 0.000 1.081 127 E HN 0.180 nan 8.360 nan 0.000 0.395 128 V N 2.046 121.949 119.914 -0.018 0.000 2.487 128 V HA 0.675 4.795 4.120 -0.000 0.000 0.298 128 V C -0.448 175.623 176.094 -0.038 0.000 1.028 128 V CA -0.638 61.645 62.300 -0.029 0.000 0.860 128 V CB 1.551 33.325 31.823 -0.083 0.000 0.991 128 V HN 0.768 nan 8.190 nan 0.000 0.427 129 A N 4.162 126.974 122.820 -0.014 0.000 2.435 129 A HA 0.922 5.242 4.320 -0.000 0.000 0.304 129 A C -1.204 176.331 177.584 -0.083 0.000 1.064 129 A CA -0.605 51.372 52.037 -0.099 0.000 0.727 129 A CB 2.094 21.001 19.000 -0.156 0.000 1.284 129 A HN 0.637 nan 8.150 nan 0.000 0.415 130 V N 1.774 121.575 119.914 -0.188 0.000 2.417 130 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 130 V C -1.210 174.759 176.094 -0.208 0.000 1.024 130 V CA -0.231 62.042 62.300 -0.045 0.000 0.861 130 V CB 1.019 32.861 31.823 0.032 0.000 0.985 130 V HN 0.683 nan 8.190 nan 0.000 0.436 131 F N 2.389 122.366 119.950 0.045 0.000 2.411 131 F HA 0.464 4.991 4.527 -0.000 0.000 0.352 131 F C 0.820 176.578 175.800 -0.070 0.000 1.123 131 F CA -0.610 57.393 58.000 0.005 0.000 1.044 131 F CB 1.090 40.090 39.000 -0.000 0.000 1.135 131 F HN 0.473 nan 8.300 nan 0.000 0.461 132 E N 4.084 124.308 120.200 0.040 0.000 2.373 132 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 132 E C -2.209 174.248 176.600 -0.238 0.000 1.073 132 E CA -1.812 54.487 56.400 -0.168 0.000 0.894 132 E CB 0.301 30.033 29.700 0.053 0.000 1.008 132 E HN 0.266 nan 8.360 nan 0.000 0.420 133 P HA -0.053 nan 4.420 nan 0.000 0.269 133 P C -0.634 176.554 177.300 -0.186 0.000 1.209 133 P CA -0.067 62.786 63.100 -0.412 0.000 0.776 133 P CB 0.526 31.816 31.700 -0.683 0.000 0.876 134 S N 0.211 115.849 115.700 -0.103 0.000 2.576 134 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 134 S C 1.486 176.083 174.600 -0.006 0.000 1.339 134 S CA 0.101 58.282 58.200 -0.030 0.000 1.039 134 S CB 0.475 63.659 63.200 -0.026 0.000 0.902 134 S HN 0.520 nan 8.310 nan 0.000 0.516 135 E N 1.747 121.968 120.200 0.036 0.000 2.268 135 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 135 E C 2.155 178.783 176.600 0.047 0.000 0.995 135 E CA 1.345 57.782 56.400 0.061 0.000 0.836 135 E CB -1.108 nan 29.700 nan 0.000 0.763 135 E HN 1.019 nan 8.360 nan 0.000 0.491 136 A N 0.652 123.488 122.820 0.026 0.000 1.898 136 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 136 A C 2.222 179.832 177.584 0.042 0.000 1.181 136 A CA 1.719 53.768 52.037 0.020 0.000 0.620 136 A CB -0.230 18.761 19.000 -0.015 0.000 0.819 136 A HN 0.558 nan 8.150 nan 0.000 0.442 137 E N -0.096 120.117 120.200 0.022 0.000 2.051 137 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 137 E C 1.912 178.546 176.600 0.056 0.000 0.991 137 E CA 1.365 57.786 56.400 0.036 0.000 0.799 137 E CB -0.232 29.456 29.700 -0.020 0.000 0.748 137 E HN 0.640 nan 8.360 nan 0.000 0.449 138 I N 1.275 121.870 120.570 0.042 0.000 2.163 138 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 138 I C 2.681 178.842 176.117 0.074 0.000 1.085 138 I CA 1.684 63.022 61.300 0.063 0.000 1.347 138 I CB -0.287 37.770 38.000 0.095 0.000 1.044 138 I HN 0.192 nan 8.210 nan 0.000 0.408 139 S N -1.072 114.678 115.700 0.083 0.000 2.428 139 S HA -0.220 4.250 4.470 -0.000 0.000 0.230 139 S C 1.897 176.558 174.600 0.101 0.000 1.014 139 S CA 1.041 59.291 58.200 0.083 0.000 0.957 139 S CB -0.503 62.745 63.200 0.079 0.000 0.784 139 S HN 0.528 nan 8.310 nan 0.000 0.499 140 H N 1.918 120.994 119.070 0.010 0.000 2.465 140 H HA 0.147 4.703 4.556 -0.000 0.000 0.289 140 H C 1.932 177.261 175.328 0.001 0.000 1.022 140 H CA 1.810 57.860 56.048 0.004 0.000 1.340 140 H CB 0.169 29.930 29.762 -0.002 0.000 1.437 140 H HN 0.610 nan 8.280 nan 0.000 0.539 141 T N -3.672 110.882 114.554 0.000 0.000 3.016 141 T HA 0.100 4.450 4.350 -0.000 0.000 0.271 141 T C 0.386 175.073 174.700 -0.021 0.000 0.968 141 T CA -0.003 62.068 62.100 -0.049 0.000 0.891 141 T CB 0.452 69.320 68.868 0.001 0.000 1.149 141 T HN 0.159 nan 8.240 nan 0.000 0.524 142 Q N 0.528 120.333 119.800 0.008 0.000 2.439 142 Q HA -0.133 4.207 4.340 -0.000 0.000 0.247 142 Q C -0.456 175.564 176.000 0.033 0.000 0.899 142 Q CA 1.190 57.009 55.803 0.027 0.000 1.201 142 Q CB -1.554 27.194 28.738 0.018 0.000 1.608 142 Q HN 0.580 nan 8.270 nan 0.000 0.563 143 K N -0.478 119.932 120.400 0.017 0.000 2.340 143 K HA 0.847 5.167 4.320 -0.000 0.000 0.244 143 K C -0.488 176.097 176.600 -0.024 0.000 0.973 143 K CA -0.296 55.991 56.287 0.000 0.000 0.828 143 K CB 2.290 34.775 32.500 -0.025 0.000 1.226 143 K HN 0.056 nan 8.250 nan 0.000 0.437 144 A N 1.169 123.951 122.820 -0.064 0.000 2.353 144 A HA 0.524 4.844 4.320 -0.000 0.000 0.299 144 A C -0.837 176.586 177.584 -0.267 0.000 1.089 144 A CA -0.586 51.340 52.037 -0.184 0.000 0.736 144 A CB 0.860 19.737 19.000 -0.205 0.000 1.195 144 A HN 0.497 nan 8.150 nan 0.000 0.447 145 T N 3.297 117.679 114.554 -0.287 0.000 2.758 145 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 145 T C -0.368 174.123 174.700 -0.348 0.000 0.981 145 T CA -0.097 61.834 62.100 -0.280 0.000 0.965 145 T CB 0.449 69.210 68.868 -0.179 0.000 0.927 145 T HN 0.391 nan 8.240 nan 0.000 0.448 146 L N 3.602 124.587 121.223 -0.397 0.000 2.307 146 L HA 0.569 4.909 4.340 -0.000 0.000 0.282 146 L C -0.191 176.646 176.870 -0.055 0.000 1.051 146 L CA -0.553 54.105 54.840 -0.303 0.000 0.804 146 L CB 1.482 43.298 42.059 -0.406 0.000 1.197 146 L HN 0.370 nan 8.230 nan 0.000 0.431 147 V N 2.075 122.071 119.914 0.137 0.000 2.417 147 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 147 V C -0.394 175.958 176.094 0.431 0.000 1.024 147 V CA -0.656 61.796 62.300 0.253 0.000 0.861 147 V CB 1.711 33.596 31.823 0.104 0.000 0.985 147 V HN 0.898 nan 8.190 nan 0.000 0.436 148 c N 6.766 125.637 118.600 0.451 0.000 2.355 148 c HA 0.826 5.396 4.570 -0.000 0.000 0.332 148 c C -0.579 173.626 174.090 0.193 0.000 1.255 148 c CA -0.481 55.988 56.329 0.234 0.000 1.792 148 c CB 0.513 42.938 42.510 -0.141 0.000 2.300 148 c HN 0.803 nan 8.230 nan 0.000 0.515 149 L N 5.476 126.821 121.223 0.203 0.000 2.406 149 L HA 0.652 4.992 4.340 -0.000 0.000 0.270 149 L C 0.059 177.019 176.870 0.149 0.000 0.982 149 L CA 0.110 55.068 54.840 0.196 0.000 0.843 149 L CB 1.383 43.618 42.059 0.292 0.000 1.225 149 L HN 0.877 nan 8.230 nan 0.000 0.412 150 A N 2.793 125.702 122.820 0.148 0.000 2.249 150 A HA 0.781 5.101 4.320 -0.000 0.000 0.314 150 A C -0.077 177.715 177.584 0.347 0.000 1.290 150 A CA -0.166 51.976 52.037 0.175 0.000 0.893 150 A CB 0.308 19.349 19.000 0.068 0.000 1.165 150 A HN 0.641 nan 8.150 nan 0.000 0.530 151 T N -1.092 113.624 114.554 0.270 0.000 2.916 151 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 151 T C 0.779 175.574 174.700 0.158 0.000 1.055 151 T CA 0.008 62.221 62.100 0.189 0.000 1.009 151 T CB 1.532 70.454 68.868 0.091 0.000 1.118 151 T HN 2.255 nan 8.240 nan 0.000 0.497 152 G N 0.999 109.800 108.800 0.002 0.000 2.159 152 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.256 152 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.256 152 G C -0.109 174.800 174.900 0.015 0.000 0.977 152 G CA 0.188 45.247 45.100 -0.069 0.000 0.652 152 G HN 1.336 nan 8.290 nan 0.000 0.531 153 F N -0.650 119.347 119.950 0.078 0.000 2.379 153 F HA 0.826 5.353 4.527 -0.000 0.000 0.332 153 F C -0.204 175.828 175.800 0.386 0.000 1.096 153 F CA -2.372 55.702 58.000 0.123 0.000 1.105 153 F CB 0.943 39.948 39.000 0.008 0.000 1.189 153 F HN 0.160 nan 8.300 nan 0.000 0.515 154 Y N 4.096 124.675 120.300 0.466 0.000 2.442 154 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 154 Y C -2.860 173.336 175.900 0.492 0.000 1.100 154 Y CA -2.462 55.912 58.100 0.457 0.000 1.034 154 Y CB 2.358 41.030 38.460 0.353 0.000 1.285 154 Y HN 0.531 nan 8.280 nan 0.000 0.440 155 P HA 0.100 nan 4.420 nan 0.000 0.289 155 P C -0.612 176.655 177.300 -0.056 0.000 1.299 155 P CA -0.076 62.595 63.100 -0.715 0.000 0.766 155 P CB 0.816 31.885 31.700 -1.053 0.000 1.226 156 D N -0.991 119.266 120.400 -0.239 0.000 2.977 156 D HA -0.032 4.608 4.640 -0.000 0.000 0.241 156 D C -0.412 176.102 176.300 0.357 0.000 1.206 156 D CA 0.076 54.074 54.000 -0.005 0.000 0.902 156 D CB -1.454 38.909 40.800 -0.729 0.000 1.131 156 D HN 0.213 nan 8.370 nan 0.000 0.447 157 H N 0.200 119.342 119.070 0.121 0.000 2.556 157 H HA 0.399 4.955 4.556 -0.000 0.000 0.240 157 H C 0.034 175.299 175.328 -0.105 0.000 1.543 157 H CA -1.022 55.022 56.048 -0.006 0.000 1.287 157 H CB 0.079 29.768 29.762 -0.122 0.000 1.529 157 H HN 0.167 nan 8.280 nan 0.000 0.553 158 V N -0.491 119.450 119.914 0.044 0.000 2.925 158 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 158 V C -0.247 175.848 176.094 0.001 0.000 1.104 158 V CA -1.081 61.170 62.300 -0.081 0.000 0.954 158 V CB 3.204 34.799 31.823 -0.380 0.000 1.022 158 V HN 0.364 nan 8.190 nan 0.000 0.427 159 E N 2.875 123.072 120.200 -0.004 0.000 2.220 159 E HA 0.568 4.918 4.350 -0.000 0.000 0.256 159 E C -1.267 175.335 176.600 0.003 0.000 0.881 159 E CA -0.436 55.997 56.400 0.055 0.000 0.766 159 E CB 2.540 32.325 29.700 0.142 0.000 1.187 159 E HN 0.795 nan 8.360 nan 0.000 0.419 160 L N 2.963 124.190 121.223 0.006 0.000 2.309 160 L HA 0.581 4.921 4.340 -0.000 0.000 0.282 160 L C -0.775 176.096 176.870 0.002 0.000 1.036 160 L CA -0.144 54.673 54.840 -0.040 0.000 0.806 160 L CB 0.920 42.943 42.059 -0.060 0.000 1.220 160 L HN 0.628 nan 8.230 nan 0.000 0.429 161 S N 2.047 117.731 115.700 -0.028 0.000 2.564 161 S HA 0.573 5.042 4.470 -0.000 0.000 0.274 161 S C -1.592 172.995 174.600 -0.020 0.000 1.124 161 S CA -0.838 57.378 58.200 0.026 0.000 0.869 161 S CB 0.977 64.258 63.200 0.134 0.000 1.105 161 S HN 0.577 nan 8.310 nan 0.000 0.472 162 W N 0.787 122.059 121.300 -0.047 0.000 2.520 162 W HA 0.692 5.352 4.660 -0.000 0.000 0.323 162 W C -1.369 175.066 176.519 -0.140 0.000 1.062 162 W CA -0.147 57.205 57.345 0.011 0.000 1.215 162 W CB 1.366 30.808 29.460 -0.030 0.000 1.340 162 W HN 0.676 nan 8.180 nan 0.000 0.516 163 W N 3.184 124.607 121.300 0.205 0.000 2.619 163 W HA 0.579 5.239 4.660 -0.000 0.000 0.327 163 W C -1.265 175.299 176.519 0.075 0.000 1.027 163 W CA -0.943 56.457 57.345 0.092 0.000 1.233 163 W CB 1.101 30.577 29.460 0.026 0.000 1.370 163 W HN -0.170 nan 8.180 nan 0.000 0.453 164 V N 4.872 124.910 119.914 0.206 0.000 2.384 164 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 164 V C 0.112 176.271 176.094 0.109 0.000 1.020 164 V CA -1.059 61.286 62.300 0.075 0.000 0.850 164 V CB 1.262 33.135 31.823 0.083 0.000 0.987 164 V HN 0.697 nan 8.190 nan 0.000 0.436 165 N N 4.252 123.007 118.700 0.091 0.000 2.721 165 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 165 N C 1.185 176.815 175.510 0.200 0.000 1.072 165 N CA 1.516 54.659 53.050 0.154 0.000 0.710 165 N CB -1.120 37.423 38.487 0.092 0.000 0.993 165 N HN 1.494 nan 8.380 nan 0.000 0.547 166 G N -2.782 106.192 108.800 0.290 0.000 2.199 166 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.254 166 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.254 166 G C -0.052 175.138 174.900 0.484 0.000 0.982 166 G CA 0.689 45.982 45.100 0.321 0.000 0.632 166 G HN 0.506 nan 8.290 nan 0.000 0.529 167 K N 0.259 120.869 120.400 0.349 0.000 2.221 167 K HA 0.600 4.920 4.320 -0.000 0.000 0.258 167 K C 0.020 176.541 176.600 -0.133 0.000 0.944 167 K CA -0.549 55.837 56.287 0.165 0.000 0.823 167 K CB 2.078 34.620 32.500 0.069 0.000 1.113 167 K HN 0.502 nan 8.250 nan 0.000 0.431 168 E N 1.437 121.193 120.200 -0.739 0.000 2.360 168 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 168 E C -0.341 175.906 176.600 -0.588 0.000 1.022 168 E CA -0.427 55.270 56.400 -1.171 0.000 0.887 168 E CB 0.737 29.472 29.700 -1.608 0.000 0.990 168 E HN 0.471 nan 8.360 nan 0.000 0.426 169 V N 2.474 122.086 119.914 -0.503 0.000 2.715 169 V HA 0.387 4.507 4.120 -0.000 0.000 0.310 169 V C 0.082 175.896 176.094 -0.467 0.000 1.054 169 V CA -0.523 61.575 62.300 -0.337 0.000 0.928 169 V CB 1.758 33.484 31.823 -0.162 0.000 1.007 169 V HN 0.826 nan 8.190 nan 0.000 0.437 170 H N 1.150 120.171 119.070 -0.082 0.000 2.927 170 H HA 0.274 4.830 4.556 -0.000 0.000 0.255 170 H C 1.338 176.627 175.328 -0.066 0.000 0.974 170 H CA 0.731 56.747 56.048 -0.054 0.000 1.199 170 H CB 0.995 30.727 29.762 -0.049 0.000 1.447 170 H HN 0.715 nan 8.280 nan 0.000 0.467 171 S N 0.457 116.166 115.700 0.015 0.000 2.515 171 S HA 0.268 4.738 4.470 -0.000 0.000 0.285 171 S C 1.296 175.838 174.600 -0.098 0.000 1.265 171 S CA 0.853 59.029 58.200 -0.041 0.000 1.079 171 S CB -0.176 62.986 63.200 -0.063 0.000 0.877 171 S HN 0.763 nan 8.310 nan 0.000 0.493 172 G N 3.049 111.793 108.800 -0.093 0.000 2.147 172 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 172 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 172 G C -0.086 174.709 174.900 -0.175 0.000 1.005 172 G CA 0.095 45.114 45.100 -0.135 0.000 0.713 172 G HN 1.015 nan 8.290 nan 0.000 0.515 173 V N -0.119 119.726 119.914 -0.115 0.000 2.459 173 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 173 V C 0.266 176.363 176.094 0.005 0.000 1.029 173 V CA -0.590 61.651 62.300 -0.098 0.000 0.874 173 V CB 1.850 33.667 31.823 -0.010 0.000 0.985 173 V HN 0.494 nan 8.190 nan 0.000 0.438 174 C N 4.107 123.426 119.300 0.033 0.000 2.431 174 C HA 0.789 5.249 4.460 -0.000 0.000 0.321 174 C C 0.187 175.259 174.990 0.136 0.000 1.202 174 C CA -0.055 59.005 59.018 0.070 0.000 1.398 174 C CB 1.148 28.907 27.740 0.032 0.000 2.047 174 C HN 0.982 nan 8.230 nan 0.000 0.465 175 T N 4.063 118.697 114.554 0.134 0.000 2.841 175 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 175 T C -0.907 173.858 174.700 0.109 0.000 1.000 175 T CA -0.434 61.754 62.100 0.145 0.000 0.977 175 T CB 1.225 70.186 68.868 0.155 0.000 0.979 175 T HN 0.630 nan 8.240 nan 0.000 0.446 176 D N 3.563 124.028 120.400 0.109 0.000 2.506 176 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 176 D C -1.219 175.136 176.300 0.092 0.000 1.143 176 D CA -1.254 52.803 54.000 0.095 0.000 0.871 176 D CB 0.692 41.556 40.800 0.107 0.000 1.190 176 D HN 0.229 nan 8.370 nan 0.000 0.459 177 P HA -0.115 nan 4.420 nan 0.000 0.214 177 P C 0.122 177.470 177.300 0.081 0.000 1.163 177 P CA 1.272 64.413 63.100 0.069 0.000 0.883 177 P CB 0.402 32.134 31.700 0.053 0.000 0.788 178 Q N -1.336 118.519 119.800 0.091 0.000 2.372 178 Q HA 0.387 4.727 4.340 -0.000 0.000 0.273 178 Q C -2.572 173.513 176.000 0.140 0.000 1.078 178 Q CA -2.320 53.546 55.803 0.105 0.000 0.806 178 Q CB 1.688 30.481 28.738 0.093 0.000 1.332 178 Q HN -0.054 nan 8.270 nan 0.000 0.435 179 P HA -0.027 nan 4.420 nan 0.000 0.267 179 P C -1.046 176.420 177.300 0.277 0.000 1.201 179 P CA -0.166 63.083 63.100 0.249 0.000 0.775 179 P CB 0.408 32.250 31.700 0.236 0.000 0.854 180 L N 2.207 123.581 121.223 0.252 0.000 2.309 180 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 180 L C 0.027 176.954 176.870 0.097 0.000 1.036 180 L CA -0.384 54.555 54.840 0.166 0.000 0.806 180 L CB 0.903 43.015 42.059 0.088 0.000 1.220 180 L HN 0.154 nan 8.230 nan 0.000 0.429 181 K N 3.842 124.236 120.400 -0.009 0.000 2.349 181 K HA 0.088 4.408 4.320 -0.000 0.000 0.288 181 K C 0.563 177.053 176.600 -0.184 0.000 1.058 181 K CA 0.071 56.207 56.287 -0.251 0.000 0.953 181 K CB 0.752 33.133 32.500 -0.198 0.000 0.997 181 K HN 0.699 nan 8.250 nan 0.000 0.477 182 E N 1.750 121.806 120.200 -0.240 0.000 2.107 182 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 182 E C 0.032 176.549 176.600 -0.139 0.000 0.982 182 E CA 0.936 57.238 56.400 -0.163 0.000 0.809 182 E CB 0.328 29.924 29.700 -0.174 0.000 0.756 182 E HN 0.409 nan 8.360 nan 0.000 0.459 183 Q N -0.056 119.645 119.800 -0.166 0.000 2.798 183 Q HA 0.162 4.502 4.340 -0.000 0.000 0.250 183 Q C -2.180 173.752 176.000 -0.113 0.000 1.006 183 Q CA -1.598 54.130 55.803 -0.125 0.000 0.759 183 Q CB 1.491 30.154 28.738 -0.125 0.000 1.201 183 Q HN 0.071 nan 8.270 nan 0.000 0.486 184 P HA -0.143 nan 4.420 nan 0.000 0.219 184 P C 0.934 178.208 177.300 -0.043 0.000 1.146 184 P CA 1.123 64.187 63.100 -0.060 0.000 0.808 184 P CB 0.379 32.057 31.700 -0.037 0.000 0.779 185 A N -1.773 121.021 122.820 -0.044 0.000 2.169 185 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 185 A C 0.943 178.508 177.584 -0.033 0.000 1.153 185 A CA 0.512 52.530 52.037 -0.031 0.000 0.756 185 A CB -0.745 18.237 19.000 -0.030 0.000 0.813 185 A HN 0.146 nan 8.150 nan 0.000 0.471 186 L N -0.747 120.447 121.223 -0.050 0.000 2.331 186 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 186 L C 0.778 177.625 176.870 -0.038 0.000 1.022 186 L CA -0.581 54.228 54.840 -0.051 0.000 0.812 186 L CB 1.579 43.592 42.059 -0.077 0.000 1.257 186 L HN 0.219 nan 8.230 nan 0.000 0.435 187 N N 0.204 118.894 118.700 -0.017 0.000 2.270 187 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 187 N C 0.396 175.926 175.510 0.033 0.000 1.016 187 N CA 0.964 54.028 53.050 0.024 0.000 0.870 187 N CB 0.219 38.727 38.487 0.036 0.000 0.979 187 N HN 0.679 nan 8.380 nan 0.000 0.431 188 D N -0.284 120.075 120.400 -0.069 0.000 2.424 188 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 188 D C -0.251 175.842 176.300 -0.345 0.000 1.150 188 D CA -0.123 53.725 54.000 -0.253 0.000 0.831 188 D CB 0.002 40.630 40.800 -0.288 0.000 0.981 188 D HN -0.099 nan 8.370 nan 0.000 0.500 189 S N 0.813 116.398 115.700 -0.192 0.000 2.563 189 S HA 0.008 4.478 4.470 -0.000 0.000 0.294 189 S C 0.497 174.921 174.600 -0.293 0.000 1.279 189 S CA -0.352 57.696 58.200 -0.254 0.000 1.069 189 S CB 0.464 63.496 63.200 -0.281 0.000 0.828 189 S HN 0.188 nan 8.310 nan 0.000 0.497 190 R N 2.335 122.686 120.500 -0.249 0.000 2.679 190 R HA 0.337 4.677 4.340 -0.000 0.000 0.269 190 R C -0.835 175.222 176.300 -0.405 0.000 1.076 190 R CA -0.053 55.951 56.100 -0.160 0.000 1.160 190 R CB 0.389 30.590 30.300 -0.164 0.000 1.054 190 R HN 0.628 nan 8.270 nan 0.000 0.507 191 Y N -0.604 119.436 120.300 -0.434 0.000 2.528 191 Y HA 0.616 5.166 4.550 0.000 0.000 0.335 191 Y C 0.091 175.493 175.900 -0.829 0.000 1.093 191 Y CA -0.775 56.924 58.100 -0.668 0.000 1.134 191 Y CB 2.124 40.074 38.460 -0.851 0.000 1.253 191 Y HN 0.600 nan 8.280 nan 0.000 0.478 192 A N 2.079 124.779 122.820 -0.200 0.000 2.435 192 A HA 0.833 5.152 4.320 -0.000 0.000 0.304 192 A C -2.168 175.564 177.584 0.248 0.000 1.064 192 A CA -0.650 51.414 52.037 0.045 0.000 0.727 192 A CB 1.571 20.592 19.000 0.035 0.000 1.284 192 A HN 0.636 nan 8.150 nan 0.000 0.415 193 L N 1.446 122.890 121.223 0.368 0.000 2.455 193 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 193 L C -0.162 176.826 176.870 0.195 0.000 0.968 193 L CA 0.169 55.187 54.840 0.297 0.000 0.827 193 L CB 2.357 44.633 42.059 0.362 0.000 1.317 193 L HN 0.956 nan 8.230 nan 0.000 0.407 194 S N 2.326 118.115 115.700 0.150 0.000 2.513 194 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 194 S C -0.702 173.988 174.600 0.150 0.000 1.087 194 S CA -0.536 57.742 58.200 0.129 0.000 1.012 194 S CB 1.821 65.075 63.200 0.089 0.000 1.044 194 S HN 0.748 nan 8.310 nan 0.000 0.485 195 S N 0.847 116.667 115.700 0.200 0.000 2.570 195 S HA 0.758 5.228 4.470 -0.000 0.000 0.286 195 S C -1.285 173.548 174.600 0.388 0.000 1.099 195 S CA -0.900 57.488 58.200 0.312 0.000 0.913 195 S CB 1.143 64.581 63.200 0.396 0.000 1.085 195 S HN 0.825 nan 8.310 nan 0.000 0.480 196 R N 1.274 121.946 120.500 0.286 0.000 2.686 196 R HA 0.715 5.055 4.340 -0.000 0.000 0.286 196 R C -1.571 174.575 176.300 -0.257 0.000 0.969 196 R CA -0.754 55.386 56.100 0.067 0.000 0.898 196 R CB 1.656 31.946 30.300 -0.016 0.000 1.183 196 R HN 0.408 nan 8.270 nan 0.000 0.456 197 L N 1.539 122.366 121.223 -0.660 0.000 2.372 197 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 197 L C -1.042 175.511 176.870 -0.529 0.000 0.988 197 L CA -0.382 53.917 54.840 -0.901 0.000 0.833 197 L CB 1.530 42.533 42.059 -1.759 0.000 1.236 197 L HN 0.585 nan 8.230 nan 0.000 0.410 198 R N 4.712 125.002 120.500 -0.349 0.000 2.265 198 R HA 0.763 5.103 4.340 -0.000 0.000 0.328 198 R C -1.102 175.082 176.300 -0.193 0.000 0.969 198 R CA -0.545 55.410 56.100 -0.242 0.000 0.832 198 R CB 1.195 31.394 30.300 -0.169 0.000 1.139 198 R HN 0.645 nan 8.270 nan 0.000 0.457 199 V N 0.995 120.820 119.914 -0.147 0.000 3.103 199 V HA 0.643 4.763 4.120 -0.000 0.000 0.318 199 V C 0.151 176.252 176.094 0.012 0.000 1.114 199 V CA -0.973 61.286 62.300 -0.069 0.000 1.020 199 V CB 1.733 33.599 31.823 0.071 0.000 1.085 199 V HN 0.856 nan 8.190 nan 0.000 0.446 200 S N 1.283 117.019 115.700 0.060 0.000 2.584 200 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 200 S C 1.390 176.110 174.600 0.200 0.000 1.346 200 S CA 0.095 58.358 58.200 0.105 0.000 1.018 200 S CB 1.019 64.280 63.200 0.103 0.000 0.899 200 S HN 1.900 nan 8.310 nan 0.000 0.542 201 A N 1.796 124.713 122.820 0.161 0.000 1.908 201 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 201 A C 2.478 180.213 177.584 0.251 0.000 1.181 201 A CA 2.303 54.463 52.037 0.205 0.000 0.627 201 A CB -2.085 16.999 19.000 0.140 0.000 0.818 201 A HN 1.214 nan 8.150 nan 0.000 0.445 202 T N -3.711 110.966 114.554 0.204 0.000 2.867 202 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 202 T C 1.710 176.535 174.700 0.209 0.000 1.057 202 T CA 1.400 63.602 62.100 0.171 0.000 1.136 202 T CB -0.498 68.449 68.868 0.132 0.000 0.874 202 T HN 0.300 nan 8.240 nan 0.000 0.466 203 F N 0.556 120.604 119.950 0.162 0.000 2.186 203 F HA 0.101 4.627 4.527 -0.000 0.000 0.299 203 F C 2.273 178.271 175.800 0.330 0.000 1.090 203 F CA 1.042 59.167 58.000 0.209 0.000 1.307 203 F CB -0.247 38.881 39.000 0.213 0.000 1.019 203 F HN 0.293 nan 8.300 nan 0.000 0.489 204 W N 1.059 122.559 121.300 0.334 0.000 2.467 204 W HA -0.131 4.529 4.660 -0.000 0.000 0.275 204 W C 1.406 178.014 176.519 0.148 0.000 1.239 204 W CA 1.014 58.494 57.345 0.226 0.000 1.266 204 W CB -0.312 29.185 29.460 0.062 0.000 1.112 204 W HN 0.136 nan 8.180 nan 0.000 0.576 205 Q N 0.340 120.126 119.800 -0.024 0.000 2.472 205 Q HA -0.083 4.257 4.340 -0.000 0.000 0.208 205 Q C 0.447 176.347 176.000 -0.167 0.000 0.958 205 Q CA 0.245 55.960 55.803 -0.146 0.000 0.932 205 Q CB -0.221 28.527 28.738 0.016 0.000 1.007 205 Q HN -0.035 nan 8.270 nan 0.000 0.508 206 N N 1.193 119.798 118.700 -0.158 0.000 2.401 206 N HA 0.057 4.797 4.740 -0.000 0.000 0.255 206 N C -2.145 173.267 175.510 -0.164 0.000 1.110 206 N CA -1.965 50.988 53.050 -0.161 0.000 0.949 206 N CB 1.264 39.626 38.487 -0.209 0.000 1.110 206 N HN -0.124 nan 8.380 nan 0.000 0.490 207 P HA -0.115 nan 4.420 nan 0.000 0.222 207 P C 1.182 178.471 177.300 -0.018 0.000 1.147 207 P CA 0.672 63.720 63.100 -0.087 0.000 0.790 207 P CB 0.261 31.902 31.700 -0.099 0.000 0.780 208 R N -0.003 120.466 120.500 -0.050 0.000 2.189 208 R HA -0.014 4.326 4.340 -0.000 0.000 0.218 208 R C 0.014 176.331 176.300 0.029 0.000 1.074 208 R CA 0.793 56.882 56.100 -0.019 0.000 0.991 208 R CB -0.883 29.380 30.300 -0.061 0.000 0.883 208 R HN 0.151 nan 8.270 nan 0.000 0.457 209 N N 1.607 120.262 118.700 -0.074 0.000 2.513 209 N HA -0.034 4.706 4.740 -0.000 0.000 0.268 209 N C -0.790 174.649 175.510 -0.119 0.000 1.180 209 N CA 0.234 53.150 53.050 -0.224 0.000 0.948 209 N CB 0.528 38.700 38.487 -0.524 0.000 1.083 209 N HN 0.276 nan 8.380 nan 0.000 0.455 210 H N 2.540 121.368 119.070 -0.403 0.000 2.505 210 H HA 0.333 4.889 4.556 -0.000 0.000 0.338 210 H C -1.210 173.799 175.328 -0.531 0.000 1.057 210 H CA -0.575 55.206 56.048 -0.444 0.000 1.202 210 H CB 0.529 30.156 29.762 -0.225 0.000 1.466 210 H HN 0.311 nan 8.280 nan 0.000 0.499 211 F N 4.427 124.074 119.950 -0.504 0.000 2.427 211 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 211 F C 0.326 175.921 175.800 -0.341 0.000 1.125 211 F CA -0.781 57.113 58.000 -0.178 0.000 0.989 211 F CB 1.509 40.608 39.000 0.165 0.000 1.165 211 F HN 0.358 nan 8.300 nan 0.000 0.442 212 R N 2.666 123.148 120.500 -0.030 0.000 2.480 212 R HA 0.605 4.945 4.340 -0.000 0.000 0.306 212 R C -1.535 174.761 176.300 -0.006 0.000 0.958 212 R CA -0.498 55.550 56.100 -0.086 0.000 0.861 212 R CB 1.427 31.636 30.300 -0.152 0.000 1.171 212 R HN 0.858 nan 8.270 nan 0.000 0.445 213 c N 4.939 123.380 118.600 -0.265 0.000 2.265 213 c HA 0.353 4.923 4.570 -0.000 0.000 0.332 213 c C -0.254 173.643 174.090 -0.321 0.000 1.248 213 c CA -0.251 55.716 56.329 -0.602 0.000 1.727 213 c CB 0.479 42.447 42.510 -0.903 0.000 2.348 213 c HN 0.877 nan 8.230 nan 0.000 0.519 214 Q N 4.849 124.521 119.800 -0.214 0.000 2.322 214 Q HA 0.631 4.971 4.340 -0.000 0.000 0.265 214 Q C -1.577 174.345 176.000 -0.130 0.000 0.985 214 Q CA -0.437 55.283 55.803 -0.138 0.000 0.849 214 Q CB 1.590 30.277 28.738 -0.084 0.000 1.274 214 Q HN 0.692 nan 8.270 nan 0.000 0.449 215 V N 4.413 124.237 119.914 -0.150 0.000 2.326 215 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 215 V C -0.381 175.625 176.094 -0.147 0.000 1.015 215 V CA -0.742 61.467 62.300 -0.152 0.000 0.823 215 V CB 1.278 32.985 31.823 -0.193 0.000 1.009 215 V HN 0.777 nan 8.190 nan 0.000 0.436 216 Q N 4.189 123.903 119.800 -0.143 0.000 2.293 216 Q HA 0.366 4.706 4.340 -0.000 0.000 0.263 216 Q C -1.226 174.593 176.000 -0.302 0.000 1.002 216 Q CA 0.209 55.868 55.803 -0.240 0.000 0.910 216 Q CB 0.836 29.429 28.738 -0.242 0.000 1.185 216 Q HN 0.595 nan 8.270 nan 0.000 0.401 217 F N 5.026 124.670 119.950 -0.510 0.000 2.482 217 F HA 0.494 5.021 4.527 0.000 0.000 0.331 217 F C -1.773 173.695 175.800 -0.554 0.000 1.115 217 F CA -0.917 56.820 58.000 -0.438 0.000 0.955 217 F CB 0.948 39.784 39.000 -0.274 0.000 1.136 217 F HN 0.539 nan 8.300 nan 0.000 0.452 218 Y N 4.816 124.461 120.300 -1.091 0.000 2.331 218 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 218 Y C 0.599 175.744 175.900 -1.258 0.000 0.992 218 Y CA -0.117 57.422 58.100 -0.934 0.000 1.121 218 Y CB 1.588 39.566 38.460 -0.803 0.000 1.184 218 Y HN 0.811 nan 8.280 nan 0.000 0.469 219 G N 1.511 109.904 108.800 -0.679 0.000 3.198 219 G HA2 0.399 4.359 3.960 -0.000 0.000 0.166 219 G HA3 0.399 4.359 3.960 -0.000 0.000 0.166 219 G C -1.389 173.438 174.900 -0.122 0.000 1.134 219 G CA -0.814 44.035 45.100 -0.418 0.000 0.941 219 G HN 0.269 nan 8.290 nan 0.000 0.639 220 L N 1.835 123.021 121.223 -0.062 0.000 2.439 220 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 220 L C 1.208 178.056 176.870 -0.037 0.000 1.179 220 L CA -0.032 54.785 54.840 -0.039 0.000 0.828 220 L CB 1.226 43.242 42.059 -0.073 0.000 1.106 220 L HN 0.652 nan 8.230 nan 0.000 0.467 221 S N 0.974 116.670 115.700 -0.007 0.000 2.758 221 S HA 0.383 4.853 4.470 -0.000 0.000 0.292 221 S C 0.817 175.419 174.600 0.004 0.000 1.131 221 S CA -0.759 57.441 58.200 0.000 0.000 0.997 221 S CB 0.831 64.042 63.200 0.018 0.000 1.111 221 S HN 0.601 nan 8.310 nan 0.000 0.552 222 E N 0.683 120.887 120.200 0.007 0.000 2.153 222 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 222 E C 2.404 179.019 176.600 0.026 0.000 0.988 222 E CA 1.274 57.682 56.400 0.013 0.000 0.811 222 E CB -0.743 28.964 29.700 0.011 0.000 0.746 222 E HN 0.824 nan 8.360 nan 0.000 0.466 223 N N 1.627 120.343 118.700 0.027 0.000 2.396 223 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 223 N C 0.725 176.262 175.510 0.044 0.000 1.028 223 N CA 0.875 53.944 53.050 0.031 0.000 0.893 223 N CB -0.255 nan 38.487 nan 0.000 0.967 223 N HN 0.037 nan 8.380 nan 0.000 0.440 224 D N 0.693 121.125 120.400 0.053 0.000 2.389 224 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 224 D C 0.353 176.724 176.300 0.119 0.000 1.128 224 D CA 0.167 54.217 54.000 0.082 0.000 0.884 224 D CB 0.892 41.744 40.800 0.086 0.000 1.194 224 D HN 0.688 nan 8.370 nan 0.000 0.441 225 E N 2.704 122.983 120.200 0.130 0.000 2.354 225 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 225 E C -0.877 175.884 176.600 0.268 0.000 1.036 225 E CA -0.608 55.879 56.400 0.145 0.000 0.876 225 E CB 1.442 nan 29.700 nan 0.000 1.009 225 E HN 0.535 nan 8.360 nan 0.000 0.416 226 W N 2.552 123.851 121.300 -0.003 0.000 3.132 226 W HA 0.351 5.010 4.660 -0.000 0.000 0.337 226 W C -0.519 175.995 176.519 -0.008 0.000 1.082 226 W CA -0.036 57.304 57.345 -0.008 0.000 1.242 226 W CB 2.091 31.546 29.460 -0.009 0.000 1.354 226 W HN 0.747 nan 8.180 nan 0.000 0.461 227 T N 0.273 114.549 114.554 -0.464 0.000 3.393 227 T HA 0.217 4.567 4.350 -0.000 0.000 0.298 227 T C -0.092 174.346 174.700 -0.437 0.000 1.004 227 T CA -0.202 61.713 62.100 -0.309 0.000 0.956 227 T CB 0.560 69.321 68.868 -0.179 0.000 1.182 227 T HN 0.302 nan 8.240 nan 0.000 0.497 228 Q N 0.823 120.122 119.800 -0.835 0.000 2.221 228 Q HA 0.403 4.743 4.340 -0.000 0.000 0.242 228 Q C 1.306 177.233 176.000 -0.121 0.000 0.940 228 Q CA 0.460 55.933 55.803 -0.549 0.000 0.896 228 Q CB 1.088 29.317 28.738 -0.848 0.000 1.226 228 Q HN 0.505 nan 8.270 nan 0.000 0.463 229 D N 2.247 122.625 120.400 -0.036 0.000 2.092 229 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 229 D C 0.779 177.162 176.300 0.138 0.000 0.994 229 D CA 1.658 55.688 54.000 0.049 0.000 0.828 229 D CB -0.318 nan 40.800 nan 0.000 0.963 229 D HN 0.547 nan 8.370 nan 0.000 0.450 230 R N -0.523 120.092 120.500 0.191 0.000 2.694 230 R HA 0.538 4.878 4.340 -0.000 0.000 0.268 230 R C 0.523 177.009 176.300 0.310 0.000 1.061 230 R CA -0.001 56.234 56.100 0.224 0.000 1.133 230 R CB 0.538 30.970 30.300 0.220 0.000 1.020 230 R HN 0.287 nan 8.270 nan 0.000 0.475 231 A N 2.245 125.151 122.820 0.142 0.000 2.565 231 A HA -0.013 4.307 4.320 -0.000 0.000 0.237 231 A C 0.199 177.664 177.584 -0.198 0.000 1.053 231 A CA -0.121 51.935 52.037 0.031 0.000 0.755 231 A CB 0.056 19.044 19.000 -0.019 0.000 0.980 231 A HN 0.779 nan 8.150 nan 0.000 0.506 232 K N 3.823 123.947 120.400 -0.461 0.000 2.466 232 K HA 0.047 4.367 4.320 -0.000 0.000 0.278 232 K C -1.992 174.194 176.600 -0.689 0.000 1.048 232 K CA -0.895 54.697 56.287 -1.160 0.000 1.088 232 K CB 0.382 32.443 32.500 -0.731 0.000 0.884 232 K HN 0.435 nan 8.250 nan 0.000 0.478 233 P HA -0.002 nan 4.420 nan 0.000 0.226 233 P C -0.066 177.182 177.300 -0.088 0.000 1.783 233 P CA -0.284 62.627 63.100 -0.316 0.000 0.980 233 P CB -0.319 31.201 31.700 -0.301 0.000 1.967 234 V N -0.824 119.022 119.914 -0.114 0.000 3.319 234 V HA 0.263 4.383 4.120 -0.000 0.000 0.303 234 V C 0.664 176.772 176.094 0.024 0.000 1.094 234 V CA -0.287 61.976 62.300 -0.061 0.000 1.106 234 V CB -0.645 31.126 31.823 -0.086 0.000 1.099 234 V HN 0.154 nan 8.190 nan 0.000 0.476 235 T N 4.348 118.856 114.554 -0.077 0.000 2.871 235 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 235 T C 0.019 174.656 174.700 -0.106 0.000 0.998 235 T CA 0.541 62.540 62.100 -0.168 0.000 1.162 235 T CB -0.509 68.253 68.868 -0.177 0.000 0.947 235 T HN 1.055 nan 8.240 nan 0.000 0.536 236 Q N 2.147 121.892 119.800 -0.092 0.000 2.687 236 Q HA 0.579 4.919 4.340 -0.000 0.000 0.295 236 Q C -1.743 174.193 176.000 -0.107 0.000 0.920 236 Q CA -1.064 54.694 55.803 -0.075 0.000 0.766 236 Q CB 1.172 29.898 28.738 -0.019 0.000 1.467 236 Q HN 0.501 nan 8.270 nan 0.000 0.415 237 I N 1.605 122.107 120.570 -0.114 0.000 2.354 237 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 237 I C -0.824 175.226 176.117 -0.111 0.000 0.989 237 I CA -1.132 60.092 61.300 -0.128 0.000 1.188 237 I CB 1.924 39.837 38.000 -0.145 0.000 1.342 237 I HN 0.380 nan 8.210 nan 0.000 0.457 238 V N 5.196 125.040 119.914 -0.118 0.000 2.459 238 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 238 V C -0.092 175.927 176.094 -0.125 0.000 1.029 238 V CA -0.334 61.899 62.300 -0.112 0.000 0.874 238 V CB 1.730 33.484 31.823 -0.114 0.000 0.985 238 V HN 0.743 nan 8.190 nan 0.000 0.438 239 S N 2.351 117.982 115.700 -0.115 0.000 2.548 239 S HA 0.910 5.380 4.470 -0.000 0.000 0.286 239 S C -0.405 174.130 174.600 -0.108 0.000 1.098 239 S CA -0.429 57.694 58.200 -0.129 0.000 0.930 239 S CB 2.008 65.126 63.200 -0.136 0.000 1.070 239 S HN 1.120 nan 8.310 nan 0.000 0.480 240 A N 2.123 124.867 122.820 -0.126 0.000 2.435 240 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 240 A C -0.887 176.628 177.584 -0.115 0.000 1.064 240 A CA -0.794 51.181 52.037 -0.104 0.000 0.727 240 A CB 1.275 20.214 19.000 -0.102 0.000 1.284 240 A HN 0.842 nan 8.150 nan 0.000 0.415 241 E N 0.280 120.420 120.200 -0.101 0.000 2.416 241 E HA 0.823 5.173 4.350 -0.000 0.000 0.273 241 E C -0.825 175.705 176.600 -0.117 0.000 0.935 241 E CA -1.042 55.255 56.400 -0.172 0.000 0.784 241 E CB 2.228 31.765 29.700 -0.271 0.000 1.301 241 E HN 1.324 nan 8.360 nan 0.000 0.454 242 A N 1.327 124.071 122.820 -0.127 0.000 2.574 242 A HA 0.543 4.863 4.320 -0.000 0.000 0.297 242 A C -1.717 175.933 177.584 0.110 0.000 1.062 242 A CA -0.826 51.274 52.037 0.105 0.000 0.686 242 A CB 1.171 20.364 19.000 0.323 0.000 1.285 242 A HN 0.584 nan 8.150 nan 0.000 0.403 243 W N 1.046 122.531 121.300 0.309 0.000 2.497 243 W HA 0.546 5.206 4.660 -0.000 0.000 0.359 243 W C 0.868 177.362 176.519 -0.042 0.000 1.131 243 W CA -0.165 57.310 57.345 0.218 0.000 1.280 243 W CB 1.691 31.212 29.460 0.102 0.000 1.319 243 W HN 1.120 nan 8.180 nan 0.000 0.626 244 G N 1.620 110.477 108.800 0.096 0.000 2.559 244 G HA2 0.233 4.193 3.960 -0.000 0.000 0.235 244 G HA3 0.233 4.193 3.960 -0.000 0.000 0.235 244 G C -0.645 173.906 174.900 -0.581 0.000 1.266 244 G CA -0.286 44.500 45.100 -0.525 0.000 0.847 244 G HN 0.414 nan 8.290 nan 0.000 0.583 245 R N 1.363 121.295 120.500 -0.946 0.000 2.515 245 R HA 0.473 4.813 4.340 -0.000 0.000 0.291 245 R C 0.828 176.954 176.300 -0.290 0.000 1.046 245 R CA -0.292 55.548 56.100 -0.434 0.000 0.914 245 R CB 1.370 31.544 30.300 -0.210 0.000 1.191 245 R HN 0.533 nan 8.270 nan 0.000 0.435 246 A N 3.275 126.012 122.820 -0.138 0.000 1.968 246 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 246 A C 0.877 178.468 177.584 0.012 0.000 1.169 246 A CA 1.822 53.824 52.037 -0.058 0.000 0.638 246 A CB -1.089 17.885 19.000 -0.043 0.000 0.812 246 A HN 1.116 nan 8.150 nan 0.000 0.446 247 D N 0.000 120.417 120.400 0.028 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.039 54.000 0.066 0.000 0.868 247 D CB 0.000 nan 40.800 nan 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683