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 1iru_1_J DATA FIRST_RESID 2 DATA SEQUENCE SIMSYNGGAV MAMKGKNCVA IAADRRFGIQ AQLVTTDFQK IFPMGDRLYI DATA SEQUENCE GLAGLATDVQ TVAQRLKFRL NLYELKEGRQ IKPYTLMSMV ANLLYEKRFG DATA SEQUENCE PYYTEPVIAG LDPKTFKPFI CSLDLIGCPM VTDDFVVSGT CAEQMYGMCE DATA SEQUENCE SLWEPNMDPD HLFETISQAM LNAVDRDAVS GMGVIVHIIE KDKITTRTLK DATA SEQUENCE ARMD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 I N 3.249 123.748 120.570 -0.118 0.000 2.179 3 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 3 I C 2.451 178.519 176.117 -0.082 0.000 1.088 3 I CA 1.043 62.209 61.300 -0.224 0.000 1.357 3 I CB -0.307 37.324 38.000 -0.616 0.000 1.051 3 I HN 0.642 nan 8.210 nan 0.000 0.409 4 M N 0.789 120.382 119.600 -0.013 0.000 2.144 4 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 4 M C 2.246 178.599 176.300 0.088 0.000 1.067 4 M CA 1.872 57.221 55.300 0.082 0.000 1.095 4 M CB -1.222 31.441 32.600 0.103 0.000 1.365 4 M HN 0.377 nan 8.290 nan 0.000 0.406 5 S N -1.119 114.624 115.700 0.072 0.000 2.679 5 S HA -0.017 4.453 4.470 -0.000 0.000 0.233 5 S C 1.388 176.034 174.600 0.077 0.000 0.951 5 S CA -0.495 57.741 58.200 0.061 0.000 0.973 5 S CB -0.712 62.509 63.200 0.035 0.000 0.778 5 S HN 0.407 nan 8.310 nan 0.000 0.477 6 Y N 3.042 123.324 120.300 -0.030 0.000 2.200 6 Y HA 0.077 4.627 4.550 -0.000 0.000 0.290 6 Y C 1.727 177.601 175.900 -0.042 0.000 1.137 6 Y CA 1.575 59.651 58.100 -0.040 0.000 1.163 6 Y CB -0.145 38.288 38.460 -0.045 0.000 0.988 6 Y HN 0.353 nan 8.280 nan 0.000 0.518 7 N N -0.025 118.691 118.700 0.026 0.000 2.254 7 N HA 0.181 4.920 4.740 -0.000 0.000 0.190 7 N C 0.780 176.255 175.510 -0.058 0.000 1.107 7 N CA 0.906 53.916 53.050 -0.066 0.000 0.869 7 N CB 0.399 38.932 38.487 0.076 0.000 0.983 7 N HN 0.424 nan 8.380 nan 0.000 0.487 8 G N 0.217 109.006 108.800 -0.017 0.000 2.877 8 G HA2 0.173 4.133 3.960 -0.000 0.000 0.279 8 G HA3 0.173 4.133 3.960 -0.000 0.000 0.279 8 G C -0.023 174.887 174.900 0.018 0.000 1.431 8 G CA -0.258 44.836 45.100 -0.011 0.000 0.883 8 G HN 0.721 nan 8.290 nan 0.000 0.547 9 G N -2.186 106.626 108.800 0.019 0.000 2.317 9 G HA2 0.670 4.630 3.960 -0.000 0.000 0.445 9 G HA3 0.670 4.630 3.960 -0.000 0.000 0.445 9 G C -0.510 174.409 174.900 0.030 0.000 1.486 9 G CA 0.917 46.041 45.100 0.040 0.000 0.991 9 G HN 2.843 nan 8.290 nan 0.000 0.660 10 A N -0.375 122.463 122.820 0.029 0.000 2.486 10 A HA 1.002 5.322 4.320 -0.000 0.000 0.300 10 A C -0.941 176.650 177.584 0.011 0.000 1.048 10 A CA -0.491 51.549 52.037 0.004 0.000 0.696 10 A CB 2.321 21.309 19.000 -0.021 0.000 1.278 10 A HN 2.024 nan 8.150 nan 0.000 0.405 11 V N 2.370 122.281 119.914 -0.005 0.000 2.932 11 V HA 0.768 4.888 4.120 -0.000 0.000 0.307 11 V C -0.529 175.548 176.094 -0.030 0.000 1.147 11 V CA -0.341 61.962 62.300 0.004 0.000 0.951 11 V CB 2.110 33.956 31.823 0.037 0.000 1.031 11 V HN 1.074 nan 8.190 nan 0.000 0.426 12 M N 3.534 123.119 119.600 -0.025 0.000 2.470 12 M HA 0.883 5.363 4.480 -0.000 0.000 0.285 12 M C -1.762 174.530 176.300 -0.012 0.000 1.213 12 M CA -0.435 54.841 55.300 -0.041 0.000 0.901 12 M CB 2.303 34.857 32.600 -0.075 0.000 1.718 12 M HN 0.840 nan 8.290 nan 0.000 0.469 13 A N 4.508 127.325 122.820 -0.004 0.000 2.449 13 A HA 0.883 5.203 4.320 -0.000 0.000 0.302 13 A C -1.680 175.924 177.584 0.034 0.000 1.048 13 A CA -0.724 51.318 52.037 0.008 0.000 0.708 13 A CB 2.102 21.090 19.000 -0.020 0.000 1.274 13 A HN 0.949 nan 8.150 nan 0.000 0.410 14 M N 1.250 120.890 119.600 0.065 0.000 2.572 14 M HA 0.466 4.946 4.480 -0.000 0.000 0.299 14 M C -0.799 175.597 176.300 0.160 0.000 1.205 14 M CA -0.473 54.905 55.300 0.130 0.000 0.876 14 M CB 2.459 35.189 32.600 0.217 0.000 1.728 14 M HN 0.684 nan 8.290 nan 0.000 0.458 15 K N 1.216 121.756 120.400 0.235 0.000 2.293 15 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 15 K C -0.284 176.567 176.600 0.419 0.000 1.010 15 K CA -0.301 56.146 56.287 0.267 0.000 0.875 15 K CB 1.460 34.065 32.500 0.175 0.000 1.106 15 K HN 0.846 nan 8.250 nan 0.000 0.450 16 G N 2.137 111.099 108.800 0.271 0.000 2.782 16 G HA2 0.101 4.061 3.960 -0.000 0.000 0.201 16 G HA3 0.101 4.061 3.960 -0.000 0.000 0.201 16 G C 0.276 175.275 174.900 0.165 0.000 1.374 16 G CA -0.229 44.993 45.100 0.204 0.000 1.039 16 G HN 0.614 nan 8.290 nan 0.000 0.576 17 K N -0.938 119.524 120.400 0.103 0.000 1.995 17 K HA 0.060 4.379 4.320 -0.000 0.000 0.207 17 K C 0.607 177.277 176.600 0.115 0.000 1.041 17 K CA 0.937 57.274 56.287 0.083 0.000 0.942 17 K CB 0.014 32.528 32.500 0.023 0.000 0.731 17 K HN 0.324 nan 8.250 nan 0.000 0.439 18 N N 0.178 118.941 118.700 0.104 0.000 2.497 18 N HA 0.151 4.891 4.740 -0.000 0.000 0.284 18 N C -1.071 174.521 175.510 0.136 0.000 1.459 18 N CA -0.061 53.074 53.050 0.141 0.000 0.899 18 N CB 0.877 39.419 38.487 0.091 0.000 1.316 18 N HN 0.312 nan 8.380 nan 0.000 0.500 19 C N -2.248 117.134 119.300 0.137 0.000 3.323 19 C HA 0.876 5.336 4.460 -0.000 0.000 0.324 19 C C -0.433 174.640 174.990 0.139 0.000 1.428 19 C CA -0.789 58.304 59.018 0.126 0.000 1.368 19 C CB 1.573 29.377 27.740 0.105 0.000 1.731 19 C HN -0.081 nan 8.230 nan 0.000 0.455 20 V N 0.246 120.233 119.914 0.123 0.000 3.012 20 V HA 0.891 5.011 4.120 -0.000 0.000 0.307 20 V C 0.009 176.161 176.094 0.096 0.000 1.166 20 V CA 0.070 62.440 62.300 0.117 0.000 0.974 20 V CB 1.636 33.525 31.823 0.111 0.000 1.040 20 V HN 1.622 nan 8.190 nan 0.000 0.428 21 A N 3.267 126.143 122.820 0.093 0.000 2.423 21 A HA 1.008 5.328 4.320 -0.000 0.000 0.304 21 A C -1.228 176.386 177.584 0.050 0.000 1.104 21 A CA -0.716 51.366 52.037 0.076 0.000 0.757 21 A CB 1.805 20.860 19.000 0.093 0.000 1.313 21 A HN 1.033 nan 8.150 nan 0.000 0.423 22 I N 0.302 120.897 120.570 0.041 0.000 2.685 22 I HA 0.624 4.793 4.170 -0.000 0.000 0.289 22 I C -0.618 175.525 176.117 0.045 0.000 1.292 22 I CA -0.202 61.120 61.300 0.036 0.000 1.050 22 I CB 1.689 39.709 38.000 0.033 0.000 1.301 22 I HN 1.027 nan 8.210 nan 0.000 0.425 23 A N 5.374 128.204 122.820 0.017 0.000 2.479 23 A HA 1.040 5.360 4.320 -0.000 0.000 0.296 23 A C -1.488 176.099 177.584 0.006 0.000 1.121 23 A CA -0.182 51.854 52.037 -0.002 0.000 0.743 23 A CB 2.007 20.976 19.000 -0.052 0.000 1.323 23 A HN 1.153 nan 8.150 nan 0.000 0.415 24 A N 0.905 123.729 122.820 0.006 0.000 2.589 24 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 24 A C -0.699 176.896 177.584 0.019 0.000 1.062 24 A CA -0.232 51.819 52.037 0.022 0.000 0.686 24 A CB 0.818 19.849 19.000 0.052 0.000 1.282 24 A HN 1.116 nan 8.150 nan 0.000 0.404 25 D N 0.660 121.076 120.400 0.027 0.000 2.346 25 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 25 D C 0.280 176.619 176.300 0.066 0.000 1.308 25 D CA -0.138 53.879 54.000 0.030 0.000 0.987 25 D CB 0.644 41.458 40.800 0.024 0.000 1.114 25 D HN 0.581 nan 8.370 nan 0.000 0.529 26 R N -1.465 119.080 120.500 0.074 0.000 2.531 26 R HA 0.117 4.456 4.340 -0.000 0.000 0.316 26 R C 0.802 177.203 176.300 0.170 0.000 0.955 26 R CA -0.537 55.637 56.100 0.123 0.000 1.120 26 R CB 0.779 31.129 30.300 0.084 0.000 1.361 26 R HN 0.378 nan 8.270 nan 0.000 0.534 27 R N 1.681 122.247 120.500 0.110 0.000 2.537 27 R HA 0.033 4.373 4.340 -0.000 0.000 0.280 27 R C -1.150 175.207 176.300 0.095 0.000 1.058 27 R CA 0.229 56.378 56.100 0.082 0.000 1.057 27 R CB 0.369 30.675 30.300 0.011 0.000 0.973 27 R HN -0.110 nan 8.270 nan 0.000 0.438 28 F N 4.495 124.373 119.950 -0.120 0.000 2.513 28 F HA 0.568 5.095 4.527 -0.000 0.000 0.358 28 F C -0.848 174.815 175.800 -0.228 0.000 1.118 28 F CA -0.777 57.016 58.000 -0.347 0.000 1.037 28 F CB 1.235 39.914 39.000 -0.536 0.000 1.276 28 F HN 0.588 nan 8.300 nan 0.000 0.446 29 G N 5.212 113.661 108.800 -0.586 0.000 2.658 29 G HA2 0.644 4.604 3.960 -0.000 0.000 0.292 29 G HA3 0.644 4.604 3.960 -0.000 0.000 0.292 29 G C -1.603 172.911 174.900 -0.643 0.000 1.320 29 G CA -0.891 43.829 45.100 -0.634 0.000 0.933 29 G HN 0.535 nan 8.290 nan 0.000 0.476 30 I N 1.983 122.209 120.570 -0.573 0.000 2.502 30 I HA 0.246 4.416 4.170 -0.000 0.000 0.276 30 I C 0.457 176.260 176.117 -0.523 0.000 1.057 30 I CA -0.232 60.696 61.300 -0.620 0.000 1.163 30 I CB 0.627 38.354 38.000 -0.455 0.000 1.288 30 I HN 0.793 nan 8.210 nan 0.000 0.479 31 Q N 2.853 122.318 119.800 -0.558 0.000 1.509 31 Q HA -0.324 4.016 4.340 -0.000 0.000 0.310 31 Q C 1.378 177.241 176.000 -0.228 0.000 0.846 31 Q CA 1.205 56.804 55.803 -0.340 0.000 0.908 31 Q CB -1.178 27.405 28.738 -0.257 0.000 3.004 31 Q HN 0.678 nan 8.270 nan 0.000 0.574 32 A N 0.787 123.506 122.820 -0.169 0.000 1.968 32 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 32 A C 1.209 178.708 177.584 -0.141 0.000 1.169 32 A CA 1.408 53.367 52.037 -0.129 0.000 0.638 32 A CB -0.253 18.692 19.000 -0.093 0.000 0.812 32 A HN 0.393 nan 8.150 nan 0.000 0.446 33 Q N 0.657 120.355 119.800 -0.169 0.000 2.296 33 Q HA 0.424 4.764 4.340 -0.000 0.000 0.262 33 Q C -0.294 175.574 176.000 -0.220 0.000 0.981 33 Q CA -0.657 55.044 55.803 -0.170 0.000 0.905 33 Q CB 0.541 29.183 28.738 -0.159 0.000 1.186 33 Q HN 0.498 nan 8.270 nan 0.000 0.399 34 L N 3.835 124.955 121.223 -0.171 0.000 2.452 34 L HA 0.182 4.522 4.340 -0.000 0.000 0.267 34 L C -0.490 176.256 176.870 -0.205 0.000 1.188 34 L CA 0.222 54.954 54.840 -0.180 0.000 0.821 34 L CB 1.269 43.269 42.059 -0.098 0.000 1.102 34 L HN 0.657 nan 8.230 nan 0.000 0.470 35 V N 1.281 121.039 119.914 -0.259 0.000 3.251 35 V HA 0.288 4.408 4.120 -0.000 0.000 0.239 35 V C 0.604 176.706 176.094 0.013 0.000 1.332 35 V CA 0.749 62.930 62.300 -0.199 0.000 1.224 35 V CB 0.699 32.233 31.823 -0.483 0.000 1.004 35 V HN 0.923 nan 8.190 nan 0.000 0.464 36 T N -0.565 114.043 114.554 0.091 0.000 2.894 36 T HA 0.392 4.742 4.350 -0.000 0.000 0.309 36 T C 0.494 175.306 174.700 0.187 0.000 1.208 36 T CA 0.113 62.352 62.100 0.231 0.000 1.016 36 T CB 2.247 71.411 68.868 0.493 0.000 1.192 36 T HN 0.122 nan 8.240 nan 0.000 0.491 37 T N 0.284 114.930 114.554 0.153 0.000 2.971 37 T HA 0.089 4.439 4.350 -0.000 0.000 0.252 37 T C 0.423 175.202 174.700 0.132 0.000 1.022 37 T CA -0.138 62.032 62.100 0.117 0.000 0.980 37 T CB 0.072 68.982 68.868 0.069 0.000 1.044 37 T HN 0.697 nan 8.240 nan 0.000 0.501 38 D N 1.003 121.494 120.400 0.153 0.000 3.133 38 D HA 0.172 4.812 4.640 -0.000 0.000 0.288 38 D C -0.784 175.596 176.300 0.133 0.000 1.346 38 D CA -0.794 53.272 54.000 0.110 0.000 0.934 38 D CB -0.731 40.108 40.800 0.065 0.000 1.042 38 D HN 0.147 nan 8.370 nan 0.000 0.506 39 F N 1.403 121.381 119.950 0.046 0.000 2.391 39 F HA 0.240 4.767 4.527 -0.000 0.000 0.359 39 F C 0.608 176.402 175.800 -0.011 0.000 1.122 39 F CA -0.870 57.145 58.000 0.025 0.000 1.120 39 F CB 1.312 40.362 39.000 0.083 0.000 1.142 39 F HN 0.007 nan 8.300 nan 0.000 0.483 40 Q N 5.597 125.101 119.800 -0.493 0.000 2.313 40 Q HA 0.169 4.509 4.340 -0.000 0.000 0.266 40 Q C -0.157 175.623 176.000 -0.367 0.000 0.989 40 Q CA 0.291 55.833 55.803 -0.435 0.000 0.890 40 Q CB 0.752 29.160 28.738 -0.551 0.000 1.200 40 Q HN 0.800 nan 8.270 nan 0.000 0.396 41 K N 3.705 123.962 120.400 -0.238 0.000 2.517 41 K HA 0.321 4.640 4.320 -0.000 0.000 0.210 41 K C -0.431 176.149 176.600 -0.034 0.000 1.166 41 K CA -0.029 56.289 56.287 0.052 0.000 1.030 41 K CB 0.976 33.588 32.500 0.188 0.000 0.974 41 K HN 0.546 nan 8.250 nan 0.000 0.585 42 I N 1.519 121.868 120.570 -0.368 0.000 2.406 42 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 42 I C -1.021 174.803 176.117 -0.489 0.000 0.999 42 I CA -0.904 60.300 61.300 -0.160 0.000 1.124 42 I CB 1.151 39.173 38.000 0.036 0.000 1.289 42 I HN -0.199 nan 8.210 nan 0.000 0.441 43 F N 6.443 126.423 119.950 0.051 0.000 2.520 43 F HA 0.481 5.008 4.527 -0.000 0.000 0.322 43 F C -2.258 173.428 175.800 -0.191 0.000 1.103 43 F CA -2.747 55.230 58.000 -0.039 0.000 0.926 43 F CB 1.602 40.565 39.000 -0.062 0.000 1.154 43 F HN 0.211 nan 8.300 nan 0.000 0.453 44 P HA 0.139 nan 4.420 nan 0.000 0.276 44 P C -0.461 176.643 177.300 -0.327 0.000 1.253 44 P CA -0.115 62.577 63.100 -0.682 0.000 0.766 44 P CB 0.988 32.367 31.700 -0.534 0.000 0.845 45 M N 2.614 122.013 119.600 -0.335 0.000 3.036 45 M HA 0.358 4.838 4.480 -0.000 0.000 0.323 45 M C 0.637 176.855 176.300 -0.137 0.000 1.248 45 M CA -0.186 55.021 55.300 -0.155 0.000 0.819 45 M CB -0.018 32.531 32.600 -0.085 0.000 1.361 45 M HN 0.695 nan 8.290 nan 0.000 0.510 46 G N 0.624 109.325 108.800 -0.166 0.000 2.555 46 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 46 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 46 G C -1.309 173.527 174.900 -0.107 0.000 1.275 46 G CA -1.168 43.874 45.100 -0.097 0.000 0.871 46 G HN 0.360 nan 8.290 nan 0.000 0.603 47 D N 1.196 121.578 120.400 -0.030 0.000 2.390 47 D HA 0.522 5.161 4.640 -0.000 0.000 0.249 47 D C 1.455 177.801 176.300 0.076 0.000 1.144 47 D CA 1.449 55.467 54.000 0.029 0.000 0.880 47 D CB 0.994 41.818 40.800 0.040 0.000 1.182 47 D HN 1.941 nan 8.370 nan 0.000 0.451 48 R N 1.013 121.611 120.500 0.164 0.000 3.936 48 R HA -0.176 4.164 4.340 -0.000 0.000 0.366 48 R C -0.333 176.082 176.300 0.191 0.000 1.158 48 R CA 1.113 57.321 56.100 0.180 0.000 0.969 48 R CB -2.458 27.913 30.300 0.118 0.000 1.504 48 R HN 0.532 nan 8.270 nan 0.000 0.538 49 L N -0.315 121.024 121.223 0.193 0.000 2.528 49 L HA 0.791 5.130 4.340 -0.000 0.000 0.267 49 L C -1.329 175.588 176.870 0.078 0.000 0.961 49 L CA -1.110 53.819 54.840 0.148 0.000 0.866 49 L CB 2.019 44.107 42.059 0.048 0.000 1.248 49 L HN 0.323 nan 8.230 nan 0.000 0.404 50 Y N 3.751 124.054 120.300 0.004 0.000 2.545 50 Y HA 0.567 5.117 4.550 -0.000 0.000 0.348 50 Y C -0.402 175.511 175.900 0.020 0.000 1.002 50 Y CA -0.647 57.441 58.100 -0.020 0.000 1.039 50 Y CB 2.619 41.018 38.460 -0.102 0.000 1.271 50 Y HN 0.363 nan 8.280 nan 0.000 0.467 51 I N 1.289 121.968 120.570 0.181 0.000 2.509 51 I HA 0.772 4.942 4.170 -0.000 0.000 0.293 51 I C -0.435 175.805 176.117 0.205 0.000 1.020 51 I CA -0.510 60.882 61.300 0.152 0.000 1.088 51 I CB 1.523 39.584 38.000 0.102 0.000 1.267 51 I HN 0.762 nan 8.210 nan 0.000 0.430 52 G N 7.911 116.805 108.800 0.156 0.000 2.487 52 G HA2 0.613 4.573 3.960 -0.000 0.000 0.314 52 G HA3 0.613 4.573 3.960 -0.000 0.000 0.314 52 G C -1.299 173.693 174.900 0.154 0.000 1.267 52 G CA -0.497 44.700 45.100 0.162 0.000 0.937 52 G HN 0.495 nan 8.290 nan 0.000 0.481 53 L N 2.085 123.437 121.223 0.216 0.000 2.313 53 L HA 0.718 5.058 4.340 -0.000 0.000 0.283 53 L C 0.527 177.503 176.870 0.178 0.000 1.013 53 L CA -0.750 54.196 54.840 0.176 0.000 0.816 53 L CB 1.820 43.983 42.059 0.174 0.000 1.236 53 L HN 0.622 nan 8.230 nan 0.000 0.419 54 A N 2.179 125.078 122.820 0.131 0.000 2.309 54 A HA 1.011 5.331 4.320 -0.000 0.000 0.317 54 A C 0.291 177.955 177.584 0.132 0.000 1.134 54 A CA 0.095 52.207 52.037 0.126 0.000 0.866 54 A CB 1.438 20.490 19.000 0.086 0.000 1.329 54 A HN 0.940 nan 8.150 nan 0.000 0.477 55 G N -1.517 107.360 108.800 0.129 0.000 2.445 55 G HA2 0.223 4.182 3.960 -0.000 0.000 0.212 55 G HA3 0.223 4.182 3.960 -0.000 0.000 0.212 55 G C -0.595 174.404 174.900 0.165 0.000 1.217 55 G CA -0.152 45.036 45.100 0.147 0.000 1.002 55 G HN 1.767 nan 8.290 nan 0.000 0.574 56 L N 1.907 123.249 121.223 0.198 0.000 2.500 56 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 56 L C 2.172 179.161 176.870 0.198 0.000 1.149 56 L CA 1.522 56.486 54.840 0.206 0.000 0.897 56 L CB 0.611 42.803 42.059 0.222 0.000 1.178 56 L HN 1.703 nan 8.230 nan 0.000 0.473 57 A N 3.558 126.492 122.820 0.191 0.000 1.915 57 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 57 A C 1.999 179.690 177.584 0.180 0.000 1.198 57 A CA 2.657 54.792 52.037 0.163 0.000 0.647 57 A CB -1.082 17.959 19.000 0.069 0.000 0.825 57 A HN 0.865 nan 8.150 nan 0.000 0.456 58 T N 0.131 114.785 114.554 0.166 0.000 2.684 58 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 58 T C 1.414 176.185 174.700 0.118 0.000 1.036 58 T CA 1.542 63.725 62.100 0.137 0.000 1.148 58 T CB -0.483 68.467 68.868 0.136 0.000 0.863 58 T HN 0.514 nan 8.240 nan 0.000 0.436 59 D N 0.632 121.125 120.400 0.154 0.000 2.224 59 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 59 D C 2.220 178.513 176.300 -0.011 0.000 0.965 59 D CA 0.263 54.333 54.000 0.116 0.000 0.852 59 D CB -0.501 40.453 40.800 0.256 0.000 0.947 59 D HN 0.182 nan 8.370 nan 0.000 0.494 60 V N 1.295 121.249 119.914 0.066 0.000 2.237 60 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 60 V C 2.519 178.564 176.094 -0.082 0.000 1.046 60 V CA 1.778 64.111 62.300 0.056 0.000 1.007 60 V CB -0.413 31.543 31.823 0.221 0.000 0.638 60 V HN 0.232 nan 8.190 nan 0.000 0.445 61 Q N -0.769 119.018 119.800 -0.023 0.000 2.061 61 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 61 Q C 2.244 178.122 176.000 -0.203 0.000 0.984 61 Q CA 2.190 57.916 55.803 -0.128 0.000 0.846 61 Q CB -0.557 28.175 28.738 -0.011 0.000 0.902 61 Q HN 0.628 nan 8.270 nan 0.000 0.421 62 T N 1.000 115.466 114.554 -0.147 0.000 2.737 62 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 62 T C 2.137 176.623 174.700 -0.356 0.000 1.038 62 T CA 1.286 63.270 62.100 -0.194 0.000 1.144 62 T CB -0.281 68.528 68.868 -0.098 0.000 0.866 62 T HN 0.038 nan 8.240 nan 0.000 0.434 63 V N 1.742 121.370 119.914 -0.477 0.000 2.392 63 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 63 V C 2.818 178.694 176.094 -0.363 0.000 1.059 63 V CA 1.704 63.682 62.300 -0.536 0.000 1.051 63 V CB -1.195 30.353 31.823 -0.459 0.000 0.658 63 V HN 0.535 nan 8.190 nan 0.000 0.455 64 A N -0.674 121.909 122.820 -0.395 0.000 1.855 64 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 64 A C 2.184 179.563 177.584 -0.341 0.000 1.191 64 A CA 1.774 53.524 52.037 -0.478 0.000 0.613 64 A CB -0.489 17.902 19.000 -1.015 0.000 0.829 64 A HN 0.589 nan 8.150 nan 0.000 0.442 65 Q N -0.631 118.988 119.800 -0.301 0.000 2.061 65 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 65 Q C 2.319 178.267 176.000 -0.086 0.000 0.984 65 Q CA 1.590 57.295 55.803 -0.162 0.000 0.846 65 Q CB -0.216 28.446 28.738 -0.126 0.000 0.902 65 Q HN 0.553 nan 8.270 nan 0.000 0.421 66 R N 0.070 120.486 120.500 -0.139 0.000 2.148 66 R HA -0.086 4.253 4.340 -0.000 0.000 0.227 66 R C 2.176 178.451 176.300 -0.043 0.000 1.103 66 R CA 0.634 56.665 56.100 -0.116 0.000 0.983 66 R CB -0.201 29.985 30.300 -0.190 0.000 0.874 66 R HN 0.188 nan 8.270 nan 0.000 0.451 67 L N 1.315 122.483 121.223 -0.091 0.000 2.109 67 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 67 L C 2.107 178.973 176.870 -0.005 0.000 1.086 67 L CA 1.783 56.589 54.840 -0.057 0.000 0.760 67 L CB -0.338 41.658 42.059 -0.105 0.000 0.910 67 L HN -0.164 nan 8.230 nan 0.000 0.437 68 K N -0.456 119.936 120.400 -0.013 0.000 2.002 68 K HA -0.235 4.084 4.320 -0.000 0.000 0.209 68 K C 2.077 178.719 176.600 0.070 0.000 1.048 68 K CA 1.986 58.276 56.287 0.005 0.000 0.930 68 K CB -0.969 31.521 32.500 -0.017 0.000 0.714 68 K HN 0.290 nan 8.250 nan 0.000 0.438 69 F N 1.424 121.342 119.950 -0.053 0.000 2.045 69 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 69 F C 2.001 177.794 175.800 -0.012 0.000 1.114 69 F CA 2.239 60.221 58.000 -0.030 0.000 1.207 69 F CB -0.126 38.855 39.000 -0.033 0.000 0.964 69 F HN 0.026 nan 8.300 nan 0.000 0.486 70 R N -0.393 120.299 120.500 0.319 0.000 2.092 70 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 70 R C 2.084 178.445 176.300 0.102 0.000 1.119 70 R CA 1.421 57.644 56.100 0.204 0.000 0.970 70 R CB -0.781 29.607 30.300 0.147 0.000 0.864 70 R HN 0.349 nan 8.270 nan 0.000 0.440 71 L N 1.655 122.911 121.223 0.055 0.000 2.046 71 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 71 L C 1.617 178.531 176.870 0.073 0.000 1.077 71 L CA 1.750 56.614 54.840 0.040 0.000 0.747 71 L CB -0.516 41.540 42.059 -0.004 0.000 0.896 71 L HN 0.104 nan 8.230 nan 0.000 0.432 72 N N -0.258 118.447 118.700 0.010 0.000 2.058 72 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 72 N C 1.916 177.410 175.510 -0.027 0.000 1.037 72 N CA 1.905 54.939 53.050 -0.026 0.000 0.848 72 N CB -0.440 37.993 38.487 -0.089 0.000 1.021 72 N HN 0.374 nan 8.380 nan 0.000 0.422 73 L N -0.044 121.143 121.223 -0.060 0.000 2.042 73 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 73 L C 2.430 179.309 176.870 0.015 0.000 1.076 73 L CA 1.260 56.067 54.840 -0.055 0.000 0.749 73 L CB -0.740 41.277 42.059 -0.071 0.000 0.893 73 L HN 0.170 nan 8.230 nan 0.000 0.432 74 Y N 1.382 121.658 120.300 -0.040 0.000 2.151 74 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 74 Y C 2.426 178.307 175.900 -0.031 0.000 1.166 74 Y CA 1.902 59.987 58.100 -0.025 0.000 1.163 74 Y CB -0.160 38.291 38.460 -0.015 0.000 0.974 74 Y HN 0.212 nan 8.280 nan 0.000 0.511 75 E N -0.188 120.038 120.200 0.045 0.000 2.274 75 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 75 E C 2.036 178.572 176.600 -0.106 0.000 0.996 75 E CA 0.881 57.252 56.400 -0.050 0.000 0.840 75 E CB -0.060 29.673 29.700 0.054 0.000 0.772 75 E HN 0.528 nan 8.360 nan 0.000 0.491 76 L N 0.412 121.580 121.223 -0.092 0.000 2.249 76 L HA -0.048 4.291 4.340 -0.000 0.000 0.207 76 L C 2.204 179.009 176.870 -0.109 0.000 1.090 76 L CA 0.753 55.540 54.840 -0.089 0.000 0.802 76 L CB 0.006 42.019 42.059 -0.076 0.000 0.947 76 L HN -0.009 nan 8.230 nan 0.000 0.453 77 K N -0.240 120.077 120.400 -0.139 0.000 2.029 77 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 77 K C 0.554 177.040 176.600 -0.190 0.000 1.042 77 K CA 0.370 56.574 56.287 -0.139 0.000 0.949 77 K CB 0.098 32.524 32.500 -0.124 0.000 0.740 77 K HN 0.136 nan 8.250 nan 0.000 0.442 78 E N 0.229 120.230 120.200 -0.331 0.000 2.409 78 E HA 0.001 4.351 4.350 -0.000 0.000 0.257 78 E C 0.568 177.029 176.600 -0.231 0.000 1.150 78 E CA 0.216 56.403 56.400 -0.355 0.000 0.942 78 E CB 0.637 29.924 29.700 -0.687 0.000 0.979 78 E HN 0.369 nan 8.360 nan 0.000 0.447 79 G N 1.406 110.110 108.800 -0.160 0.000 3.814 79 G HA2 0.147 4.107 3.960 -0.000 0.000 0.293 79 G HA3 0.147 4.107 3.960 -0.000 0.000 0.293 79 G C 0.439 175.289 174.900 -0.084 0.000 1.243 79 G CA -0.206 44.831 45.100 -0.104 0.000 1.053 79 G HN 0.371 nan 8.290 nan 0.000 0.562 80 R N -1.547 118.892 120.500 -0.102 0.000 3.176 80 R HA 0.670 5.010 4.340 -0.000 0.000 0.247 80 R C -1.121 175.180 176.300 0.001 0.000 1.382 80 R CA -0.992 55.082 56.100 -0.044 0.000 1.040 80 R CB 0.891 31.175 30.300 -0.026 0.000 1.426 80 R HN 0.016 nan 8.270 nan 0.000 0.485 81 Q N 0.962 120.788 119.800 0.043 0.000 2.325 81 Q HA 0.334 4.674 4.340 -0.000 0.000 0.270 81 Q C -0.936 175.137 176.000 0.121 0.000 1.020 81 Q CA -1.064 54.782 55.803 0.073 0.000 0.785 81 Q CB 1.712 30.472 28.738 0.036 0.000 1.259 81 Q HN 0.527 nan 8.270 nan 0.000 0.452 82 I N 3.494 124.172 120.570 0.180 0.000 2.989 82 I HA -0.166 4.004 4.170 -0.000 0.000 0.311 82 I C -0.591 175.540 176.117 0.024 0.000 1.221 82 I CA 1.168 62.541 61.300 0.122 0.000 1.449 82 I CB 0.339 38.317 38.000 -0.037 0.000 1.325 82 I HN 0.520 nan 8.210 nan 0.000 0.557 83 K N 8.781 129.179 120.400 -0.004 0.000 2.205 83 K HA 0.243 4.563 4.320 -0.000 0.000 0.279 83 K C -1.780 174.752 176.600 -0.114 0.000 1.027 83 K CA -1.310 54.948 56.287 -0.050 0.000 0.932 83 K CB 0.740 33.210 32.500 -0.049 0.000 1.032 83 K HN 0.394 nan 8.250 nan 0.000 0.466 84 P HA -0.240 nan 4.420 nan 0.000 0.216 84 P C 0.719 177.753 177.300 -0.443 0.000 1.167 84 P CA 1.533 64.479 63.100 -0.257 0.000 0.914 84 P CB -0.010 31.501 31.700 -0.316 0.000 0.793 85 Y N -0.902 118.904 120.300 -0.823 0.000 2.298 85 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 85 Y C 2.314 178.068 175.900 -0.243 0.000 1.164 85 Y CA 1.828 59.583 58.100 -0.575 0.000 1.229 85 Y CB -1.063 37.129 38.460 -0.446 0.000 0.977 85 Y HN 0.019 nan 8.280 nan 0.000 0.538 86 T N -0.600 113.908 114.554 -0.077 0.000 2.937 86 T HA -0.091 4.258 4.350 -0.000 0.000 0.260 86 T C 1.818 176.430 174.700 -0.148 0.000 1.051 86 T CA 0.840 62.879 62.100 -0.101 0.000 1.141 86 T CB -0.369 68.421 68.868 -0.131 0.000 0.879 86 T HN 0.189 nan 8.240 nan 0.000 0.459 87 L N 1.364 122.502 121.223 -0.142 0.000 2.141 87 L HA 0.154 4.494 4.340 -0.000 0.000 0.209 87 L C 2.259 179.097 176.870 -0.053 0.000 1.094 87 L CA 1.575 56.344 54.840 -0.120 0.000 0.763 87 L CB -0.612 41.403 42.059 -0.074 0.000 0.908 87 L HN 0.233 nan 8.230 nan 0.000 0.437 88 M N -1.402 118.193 119.600 -0.007 0.000 2.086 88 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 88 M C 2.061 178.366 176.300 0.008 0.000 1.067 88 M CA 2.182 57.504 55.300 0.037 0.000 1.116 88 M CB -0.095 32.571 32.600 0.109 0.000 1.348 88 M HN 0.310 nan 8.290 nan 0.000 0.407 89 S N 0.516 116.214 115.700 -0.003 0.000 2.447 89 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 89 S C 1.741 176.323 174.600 -0.030 0.000 1.006 89 S CA 1.329 59.524 58.200 -0.009 0.000 0.957 89 S CB -0.336 62.862 63.200 -0.004 0.000 0.773 89 S HN 0.598 nan 8.310 nan 0.000 0.507 90 M N 0.944 120.509 119.600 -0.059 0.000 2.236 90 M HA -0.018 4.462 4.480 -0.000 0.000 0.266 90 M C 1.616 177.895 176.300 -0.035 0.000 1.070 90 M CA 1.294 56.553 55.300 -0.067 0.000 1.137 90 M CB -0.064 32.459 32.600 -0.129 0.000 1.378 90 M HN 0.140 nan 8.290 nan 0.000 0.426 91 V N 0.716 120.612 119.914 -0.029 0.000 2.591 91 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 91 V C 2.624 178.721 176.094 0.005 0.000 1.053 91 V CA 1.484 63.773 62.300 -0.018 0.000 1.068 91 V CB -1.211 30.601 31.823 -0.018 0.000 0.689 91 V HN 0.603 nan 8.190 nan 0.000 0.462 92 A N 0.582 123.406 122.820 0.007 0.000 2.019 92 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 92 A C 2.043 179.651 177.584 0.040 0.000 1.164 92 A CA 2.231 54.279 52.037 0.019 0.000 0.644 92 A CB -0.689 18.310 19.000 -0.001 0.000 0.805 92 A HN 0.622 nan 8.150 nan 0.000 0.449 93 N N -0.326 118.391 118.700 0.028 0.000 2.251 93 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 93 N C 1.648 177.203 175.510 0.074 0.000 1.019 93 N CA 1.167 54.247 53.050 0.049 0.000 0.862 93 N CB -0.305 38.196 38.487 0.024 0.000 0.992 93 N HN 0.424 nan 8.380 nan 0.000 0.429 94 L N 0.139 121.391 121.223 0.048 0.000 2.083 94 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 94 L C 1.731 178.660 176.870 0.097 0.000 1.083 94 L CA 1.165 56.037 54.840 0.053 0.000 0.752 94 L CB -0.181 41.882 42.059 0.007 0.000 0.899 94 L HN 0.239 nan 8.230 nan 0.000 0.433 95 L N -1.500 119.778 121.223 0.092 0.000 2.072 95 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 95 L C 2.390 179.297 176.870 0.063 0.000 1.079 95 L CA 1.109 56.016 54.840 0.111 0.000 0.752 95 L CB -0.677 41.429 42.059 0.077 0.000 0.906 95 L HN 0.255 nan 8.230 nan 0.000 0.436 96 Y N 1.129 121.403 120.300 -0.043 0.000 2.574 96 Y HA -0.144 4.405 4.550 -0.000 0.000 0.294 96 Y C 2.171 178.011 175.900 -0.100 0.000 1.142 96 Y CA 0.950 58.996 58.100 -0.091 0.000 1.314 96 Y CB -0.132 38.281 38.460 -0.078 0.000 0.991 96 Y HN 0.235 nan 8.280 nan 0.000 0.555 97 E N -0.375 119.831 120.200 0.010 0.000 2.478 97 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 97 E C 0.631 177.147 176.600 -0.141 0.000 1.046 97 E CA 0.462 56.842 56.400 -0.034 0.000 0.870 97 E CB 0.130 29.843 29.700 0.020 0.000 0.818 97 E HN 0.216 nan 8.360 nan 0.000 0.527 98 K N 0.608 120.881 120.400 -0.212 0.000 2.758 98 K HA 0.146 4.466 4.320 -0.000 0.000 0.208 98 K C 0.926 177.288 176.600 -0.397 0.000 1.091 98 K CA -0.167 55.948 56.287 -0.287 0.000 1.059 98 K CB 0.804 33.087 32.500 -0.360 0.000 0.801 98 K HN -0.092 nan 8.250 nan 0.000 0.470 99 R N 0.565 120.697 120.500 -0.615 0.000 2.133 99 R HA -0.087 4.253 4.340 -0.000 0.000 0.247 99 R C 0.418 176.223 176.300 -0.824 0.000 1.151 99 R CA 1.732 57.266 56.100 -0.943 0.000 0.971 99 R CB -0.324 29.024 30.300 -1.587 0.000 0.866 99 R HN 0.135 nan 8.270 nan 0.000 0.447 100 F N -0.896 118.913 119.950 -0.236 0.000 2.983 100 F HA 0.436 4.963 4.527 -0.000 0.000 0.307 100 F C 0.394 176.104 175.800 -0.149 0.000 1.218 100 F CA 0.058 57.962 58.000 -0.161 0.000 1.323 100 F CB 1.430 40.355 39.000 -0.124 0.000 0.989 100 F HN 0.207 nan 8.300 nan 0.000 0.509 101 G N 1.870 110.610 108.800 -0.100 0.000 3.487 101 G HA2 0.014 3.974 3.960 -0.000 0.000 0.235 101 G HA3 0.014 3.974 3.960 -0.000 0.000 0.235 101 G C -3.081 171.635 174.900 -0.307 0.000 3.868 101 G CA -0.745 44.272 45.100 -0.138 0.000 0.522 101 G HN -0.030 nan 8.290 nan 0.000 0.295 102 P HA 0.320 nan 4.420 nan 0.000 0.274 102 P C -0.556 176.364 177.300 -0.633 0.000 1.237 102 P CA -0.239 62.575 63.100 -0.476 0.000 0.793 102 P CB 1.208 32.664 31.700 -0.407 0.000 0.977 103 Y N -0.144 119.939 120.300 -0.361 0.000 2.346 103 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 103 Y C 0.632 176.294 175.900 -0.396 0.000 1.178 103 Y CA 0.033 57.969 58.100 -0.273 0.000 1.331 103 Y CB 0.362 38.745 38.460 -0.128 0.000 1.253 103 Y HN 0.280 nan 8.280 nan 0.000 0.529 104 Y N 1.831 122.227 120.300 0.161 0.000 2.821 104 Y HA 0.315 4.865 4.550 -0.000 0.000 0.331 104 Y C 0.339 176.300 175.900 0.102 0.000 1.251 104 Y CA -0.250 57.910 58.100 0.100 0.000 1.494 104 Y CB 0.579 39.080 38.460 0.069 0.000 1.493 104 Y HN 0.441 nan 8.280 nan 0.000 0.496 105 T N 1.662 116.302 114.554 0.143 0.000 3.193 105 T HA 0.332 4.681 4.350 -0.000 0.000 0.332 105 T C -1.289 173.456 174.700 0.074 0.000 1.208 105 T CA -0.766 61.402 62.100 0.114 0.000 1.080 105 T CB 0.807 69.727 68.868 0.086 0.000 1.180 105 T HN 0.475 nan 8.240 nan 0.000 0.469 106 E N 5.124 125.368 120.200 0.073 0.000 2.121 106 E HA 0.366 4.716 4.350 -0.000 0.000 0.255 106 E C -2.525 174.102 176.600 0.045 0.000 0.906 106 E CA -1.981 54.451 56.400 0.052 0.000 0.745 106 E CB 1.391 31.124 29.700 0.055 0.000 1.155 106 E HN 0.377 nan 8.360 nan 0.000 0.424 107 P HA 0.007 nan 4.420 nan 0.000 0.270 107 P C -0.765 176.548 177.300 0.021 0.000 1.223 107 P CA -0.261 62.859 63.100 0.033 0.000 0.785 107 P CB 0.736 32.448 31.700 0.020 0.000 0.923 108 V N 3.534 123.465 119.914 0.030 0.000 2.577 108 V HA 0.404 4.524 4.120 -0.000 0.000 0.303 108 V C -0.014 176.093 176.094 0.022 0.000 1.042 108 V CA -0.397 61.908 62.300 0.008 0.000 0.872 108 V CB 1.611 33.440 31.823 0.010 0.000 0.998 108 V HN 0.383 nan 8.190 nan 0.000 0.423 109 I N 3.863 124.426 120.570 -0.011 0.000 2.404 109 I HA 0.828 4.998 4.170 -0.000 0.000 0.293 109 I C 0.087 176.202 176.117 -0.003 0.000 0.992 109 I CA -0.542 60.774 61.300 0.027 0.000 1.149 109 I CB 1.950 39.989 38.000 0.064 0.000 1.315 109 I HN 0.706 nan 8.210 nan 0.000 0.446 110 A N 4.568 127.435 122.820 0.077 0.000 2.381 110 A HA 0.950 5.270 4.320 -0.000 0.000 0.299 110 A C -0.402 177.277 177.584 0.159 0.000 1.049 110 A CA -0.387 51.695 52.037 0.076 0.000 0.715 110 A CB 1.687 20.719 19.000 0.054 0.000 1.222 110 A HN 0.903 nan 8.150 nan 0.000 0.428 111 G N 0.164 109.075 108.800 0.184 0.000 2.441 111 G HA2 0.546 4.506 3.960 -0.000 0.000 0.294 111 G HA3 0.546 4.506 3.960 -0.000 0.000 0.294 111 G C -1.850 173.167 174.900 0.194 0.000 1.393 111 G CA -0.692 44.527 45.100 0.197 0.000 0.796 111 G HN 0.800 nan 8.290 nan 0.000 0.494 112 L N 0.746 122.061 121.223 0.153 0.000 2.346 112 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 112 L C -0.242 176.673 176.870 0.075 0.000 1.007 112 L CA -1.063 53.853 54.840 0.125 0.000 0.818 112 L CB 1.965 44.097 42.059 0.122 0.000 1.284 112 L HN 0.520 nan 8.230 nan 0.000 0.424 113 D N 4.196 124.612 120.400 0.028 0.000 2.533 113 D HA -0.023 4.617 4.640 -0.000 0.000 0.236 113 D C -1.459 174.839 176.300 -0.002 0.000 1.137 113 D CA -0.841 53.143 54.000 -0.026 0.000 0.867 113 D CB 1.551 42.287 40.800 -0.105 0.000 1.170 113 D HN 0.321 nan 8.370 nan 0.000 0.474 114 P HA -0.094 nan 4.420 nan 0.000 0.223 114 P C 0.168 177.474 177.300 0.009 0.000 1.151 114 P CA 0.900 64.008 63.100 0.013 0.000 0.787 114 P CB 0.479 32.187 31.700 0.014 0.000 0.788 115 K N -0.474 119.921 120.400 -0.010 0.000 3.239 115 K HA 0.396 4.716 4.320 -0.000 0.000 0.204 115 K C -0.704 175.881 176.600 -0.026 0.000 1.126 115 K CA -0.097 56.186 56.287 -0.008 0.000 0.948 115 K CB 0.643 33.136 32.500 -0.012 0.000 0.818 115 K HN -0.044 nan 8.250 nan 0.000 0.480 116 T N -1.739 112.795 114.554 -0.032 0.000 2.676 116 T HA 0.094 4.444 4.350 -0.000 0.000 0.308 116 T C 0.051 174.726 174.700 -0.041 0.000 1.740 116 T CA -0.778 61.269 62.100 -0.089 0.000 0.982 116 T CB 0.070 68.769 68.868 -0.281 0.000 1.724 116 T HN 0.040 nan 8.240 nan 0.000 0.497 117 F N 0.313 120.293 119.950 0.050 0.000 2.149 117 F HA 0.457 4.984 4.527 -0.000 0.000 0.294 117 F C 0.972 176.820 175.800 0.080 0.000 1.095 117 F CA 0.026 58.062 58.000 0.059 0.000 1.276 117 F CB -0.563 38.468 39.000 0.052 0.000 1.023 117 F HN 0.192 nan 8.300 nan 0.000 0.480 118 K N 4.042 124.080 120.400 -0.603 0.000 2.344 118 K HA -0.132 4.187 4.320 -0.000 0.000 0.240 118 K C -2.434 174.224 176.600 0.096 0.000 1.136 118 K CA 0.022 56.170 56.287 -0.231 0.000 1.178 118 K CB -0.998 31.295 32.500 -0.346 0.000 0.718 118 K HN 0.277 nan 8.250 nan 0.000 0.513 119 P HA 0.254 nan 4.420 nan 0.000 0.282 119 P C -0.777 176.683 177.300 0.266 0.000 1.249 119 P CA -0.395 62.836 63.100 0.219 0.000 0.806 119 P CB 0.683 32.512 31.700 0.215 0.000 0.984 120 F N 4.342 124.320 119.950 0.046 0.000 2.574 120 F HA 0.592 5.119 4.527 -0.000 0.000 0.313 120 F C -1.108 174.673 175.800 -0.032 0.000 1.130 120 F CA -0.949 57.046 58.000 -0.008 0.000 0.936 120 F CB 1.240 40.219 39.000 -0.034 0.000 1.219 120 F HN 0.265 nan 8.300 nan 0.000 0.445 121 I N 4.473 124.546 120.570 -0.828 0.000 2.802 121 I HA 0.884 5.054 4.170 -0.000 0.000 0.298 121 I C -1.264 174.327 176.117 -0.877 0.000 1.176 121 I CA -0.731 60.173 61.300 -0.660 0.000 1.025 121 I CB 1.819 39.641 38.000 -0.297 0.000 1.243 121 I HN 0.878 nan 8.210 nan 0.000 0.424 122 C N 2.119 121.078 119.300 -0.569 0.000 3.306 122 C HA 0.938 5.398 4.460 -0.000 0.000 0.335 122 C C -0.450 174.426 174.990 -0.189 0.000 1.382 122 C CA 0.131 58.910 59.018 -0.399 0.000 1.254 122 C CB 1.197 28.686 27.740 -0.418 0.000 1.555 122 C HN 1.287 nan 8.230 nan 0.000 0.463 123 S N 0.582 116.211 115.700 -0.119 0.000 2.651 123 S HA 0.946 5.415 4.470 -0.000 0.000 0.279 123 S C -1.383 173.200 174.600 -0.028 0.000 1.148 123 S CA -0.653 57.514 58.200 -0.054 0.000 0.837 123 S CB 1.425 64.604 63.200 -0.035 0.000 1.138 123 S HN 1.119 nan 8.310 nan 0.000 0.478 124 L N 0.489 121.711 121.223 -0.003 0.000 2.322 124 L HA 0.635 4.975 4.340 -0.000 0.000 0.252 124 L C -0.703 176.181 176.870 0.023 0.000 1.055 124 L CA -0.709 54.136 54.840 0.009 0.000 0.849 124 L CB 1.313 43.378 42.059 0.011 0.000 1.446 124 L HN 0.638 nan 8.230 nan 0.000 0.416 125 D N -0.035 120.382 120.400 0.028 0.000 2.354 125 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 125 D C 0.812 177.129 176.300 0.029 0.000 1.138 125 D CA -0.338 53.682 54.000 0.033 0.000 0.958 125 D CB 1.323 42.145 40.800 0.037 0.000 1.144 125 D HN 0.375 nan 8.370 nan 0.000 0.458 126 L N 0.579 121.813 121.223 0.019 0.000 2.362 126 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 126 L C 1.531 178.382 176.870 -0.031 0.000 1.134 126 L CA 1.242 56.078 54.840 -0.007 0.000 0.807 126 L CB -1.542 40.491 42.059 -0.043 0.000 0.927 126 L HN 0.470 nan 8.230 nan 0.000 0.447 127 I N -3.349 117.213 120.570 -0.013 0.000 3.914 127 I HA 0.673 4.843 4.170 -0.000 0.000 0.333 127 I C 1.133 177.322 176.117 0.120 0.000 1.449 127 I CA 0.226 61.520 61.300 -0.010 0.000 1.135 127 I CB -0.165 37.797 38.000 -0.065 0.000 1.073 127 I HN 0.240 nan 8.210 nan 0.000 0.401 128 G N 1.332 110.183 108.800 0.084 0.000 2.141 128 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 128 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 128 G C 0.233 175.162 174.900 0.048 0.000 0.982 128 G CA -0.012 45.139 45.100 0.085 0.000 0.662 128 G HN 0.596 nan 8.290 nan 0.000 0.527 129 C N 3.255 122.581 119.300 0.043 0.000 2.499 129 C HA 0.707 5.167 4.460 -0.000 0.000 0.386 129 C C -1.233 173.762 174.990 0.008 0.000 1.293 129 C CA -1.362 57.664 59.018 0.014 0.000 1.884 129 C CB 0.588 28.340 27.740 0.020 0.000 2.509 129 C HN 0.456 nan 8.230 nan 0.000 0.566 130 P HA 0.410 nan 4.420 nan 0.000 0.285 130 P C -1.203 176.088 177.300 -0.014 0.000 1.269 130 P CA -0.604 62.493 63.100 -0.004 0.000 0.844 130 P CB 1.522 33.226 31.700 0.006 0.000 1.094 131 M N 2.506 122.082 119.600 -0.040 0.000 2.224 131 M HA 0.367 4.847 4.480 -0.000 0.000 0.281 131 M C -1.633 174.591 176.300 -0.126 0.000 1.025 131 M CA -0.868 54.396 55.300 -0.059 0.000 0.954 131 M CB 1.902 34.475 32.600 -0.045 0.000 1.639 131 M HN 0.159 nan 8.290 nan 0.000 0.461 132 V N 1.811 121.647 119.914 -0.129 0.000 2.495 132 V HA 0.979 5.099 4.120 -0.000 0.000 0.298 132 V C -0.363 175.618 176.094 -0.188 0.000 1.031 132 V CA -0.177 61.988 62.300 -0.224 0.000 0.871 132 V CB 1.111 32.841 31.823 -0.156 0.000 0.988 132 V HN 0.930 nan 8.190 nan 0.000 0.432 133 T N -0.806 113.590 114.554 -0.262 0.000 2.865 133 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 133 T C -0.203 174.344 174.700 -0.255 0.000 1.119 133 T CA -0.496 61.450 62.100 -0.256 0.000 1.007 133 T CB 2.330 70.986 68.868 -0.354 0.000 1.225 133 T HN 0.562 nan 8.240 nan 0.000 0.515 134 D N 0.164 120.420 120.400 -0.241 0.000 2.349 134 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 134 D C 0.540 176.657 176.300 -0.305 0.000 1.063 134 D CA 0.575 54.486 54.000 -0.148 0.000 0.847 134 D CB 0.482 41.276 40.800 -0.010 0.000 0.933 134 D HN 0.752 nan 8.370 nan 0.000 0.513 135 D N -0.204 119.747 120.400 -0.748 0.000 3.094 135 D HA 0.097 4.737 4.640 -0.000 0.000 0.267 135 D C 0.513 176.204 176.300 -1.014 0.000 1.542 135 D CA 0.131 53.192 54.000 -1.564 0.000 1.157 135 D CB -0.067 39.431 40.800 -2.169 0.000 1.098 135 D HN 0.163 nan 8.370 nan 0.000 0.340 136 F N -0.604 118.980 119.950 -0.610 0.000 2.745 136 F HA 0.739 5.266 4.527 -0.000 0.000 0.316 136 F C -1.458 174.202 175.800 -0.233 0.000 1.155 136 F CA -1.823 55.960 58.000 -0.362 0.000 0.937 136 F CB 1.419 40.219 39.000 -0.333 0.000 1.361 136 F HN 0.125 nan 8.300 nan 0.000 0.472 137 V N -0.396 119.596 119.914 0.130 0.000 2.969 137 V HA 0.914 5.034 4.120 -0.000 0.000 0.304 137 V C -1.123 174.971 176.094 -0.000 0.000 1.192 137 V CA -0.670 61.661 62.300 0.051 0.000 0.962 137 V CB 0.799 32.587 31.823 -0.058 0.000 1.045 137 V HN 1.600 nan 8.190 nan 0.000 0.428 138 V N -0.186 119.674 119.914 -0.090 0.000 3.001 138 V HA 1.031 5.151 4.120 -0.000 0.000 0.314 138 V C -0.192 175.825 176.094 -0.129 0.000 1.099 138 V CA -0.516 61.670 62.300 -0.190 0.000 0.989 138 V CB 1.808 33.355 31.823 -0.459 0.000 1.040 138 V HN 1.230 nan 8.190 nan 0.000 0.434 139 S N 0.054 115.696 115.700 -0.096 0.000 2.548 139 S HA 0.937 5.407 4.470 -0.000 0.000 0.278 139 S C -0.112 174.476 174.600 -0.019 0.000 1.150 139 S CA 0.190 58.369 58.200 -0.035 0.000 0.907 139 S CB 1.329 64.530 63.200 0.003 0.000 1.108 139 S HN 2.288 nan 8.310 nan 0.000 0.459 140 G N 1.021 109.824 108.800 0.005 0.000 2.315 140 G HA2 0.100 4.059 3.960 -0.000 0.000 0.296 140 G HA3 0.100 4.059 3.960 -0.000 0.000 0.296 140 G C 0.370 175.279 174.900 0.016 0.000 1.289 140 G CA 0.248 45.359 45.100 0.018 0.000 0.996 140 G HN 1.125 nan 8.290 nan 0.000 0.487 141 T N -2.414 112.149 114.554 0.016 0.000 3.160 141 T HA 0.160 4.510 4.350 -0.000 0.000 0.257 141 T C 1.501 176.203 174.700 0.003 0.000 1.147 141 T CA 1.813 63.921 62.100 0.015 0.000 1.064 141 T CB -0.913 67.962 68.868 0.011 0.000 0.949 141 T HN 1.826 nan 8.240 nan 0.000 0.526 142 C N -0.205 119.087 119.300 -0.013 0.000 2.913 142 C HA 0.923 5.383 4.460 -0.000 0.000 0.246 142 C C 2.218 177.179 174.990 -0.048 0.000 1.857 142 C CA -1.121 57.883 59.018 -0.022 0.000 1.690 142 C CB -1.077 26.644 27.740 -0.031 0.000 3.235 142 C HN 0.437 nan 8.230 nan 0.000 0.475 143 A N 1.863 124.658 122.820 -0.041 0.000 1.903 143 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 143 A C 2.158 179.737 177.584 -0.009 0.000 1.191 143 A CA 2.398 54.371 52.037 -0.107 0.000 0.638 143 A CB -0.546 18.474 19.000 0.032 0.000 0.823 143 A HN 0.742 nan 8.150 nan 0.000 0.451 144 E N -0.984 119.291 120.200 0.126 0.000 2.058 144 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 144 E C 2.359 179.020 176.600 0.100 0.000 0.997 144 E CA 1.643 58.152 56.400 0.182 0.000 0.801 144 E CB -0.186 29.580 29.700 0.111 0.000 0.746 144 E HN 0.715 nan 8.360 nan 0.000 0.450 145 Q N 0.136 119.951 119.800 0.025 0.000 2.061 145 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 145 Q C 2.110 178.084 176.000 -0.044 0.000 0.984 145 Q CA 1.617 57.416 55.803 -0.008 0.000 0.846 145 Q CB -0.139 28.584 28.738 -0.025 0.000 0.902 145 Q HN 0.302 nan 8.270 nan 0.000 0.421 146 M N -1.213 118.325 119.600 -0.104 0.000 2.108 146 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 146 M C 1.657 177.823 176.300 -0.222 0.000 1.066 146 M CA 1.586 56.767 55.300 -0.198 0.000 1.107 146 M CB -0.347 32.085 32.600 -0.280 0.000 1.356 146 M HN 0.293 nan 8.290 nan 0.000 0.406 147 Y N -0.165 120.069 120.300 -0.110 0.000 2.224 147 Y HA -0.146 4.403 4.550 -0.000 0.000 0.289 147 Y C 2.599 178.425 175.900 -0.124 0.000 1.146 147 Y CA 0.925 58.956 58.100 -0.115 0.000 1.182 147 Y CB -0.805 37.652 38.460 -0.005 0.000 0.983 147 Y HN 0.310 nan 8.280 nan 0.000 0.524 148 G N 0.225 109.070 108.800 0.076 0.000 2.514 148 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 148 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 148 G C 1.576 176.461 174.900 -0.025 0.000 1.198 148 G CA 1.398 46.514 45.100 0.027 0.000 0.780 148 G HN 0.116 nan 8.290 nan 0.000 0.565 149 M N 0.407 119.963 119.600 -0.074 0.000 2.084 149 M HA -0.067 4.413 4.480 -0.000 0.000 0.259 149 M C 2.879 179.097 176.300 -0.137 0.000 1.072 149 M CA 0.848 56.091 55.300 -0.095 0.000 1.107 149 M CB -1.790 30.739 32.600 -0.117 0.000 1.299 149 M HN 0.306 nan 8.290 nan 0.000 0.413 150 C N 0.895 120.005 119.300 -0.317 0.000 2.385 150 C HA -0.171 4.288 4.460 -0.000 0.000 0.275 150 C C 2.382 177.238 174.990 -0.224 0.000 1.207 150 C CA 0.923 59.577 59.018 -0.607 0.000 1.760 150 C CB -1.144 25.521 27.740 -1.792 0.000 2.051 150 C HN 0.525 nan 8.230 nan 0.000 0.467 151 E N 0.418 120.590 120.200 -0.046 0.000 2.516 151 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 151 E C 1.572 178.254 176.600 0.138 0.000 1.069 151 E CA 0.539 57.042 56.400 0.173 0.000 0.876 151 E CB -0.114 29.683 29.700 0.162 0.000 0.843 151 E HN 0.660 nan 8.360 nan 0.000 0.530 152 S N -0.719 115.030 115.700 0.083 0.000 2.787 152 S HA 0.257 4.727 4.470 -0.000 0.000 0.255 152 S C 1.361 176.000 174.600 0.064 0.000 1.051 152 S CA -0.327 57.915 58.200 0.069 0.000 1.124 152 S CB 0.715 63.934 63.200 0.033 0.000 1.104 152 S HN 0.106 nan 8.310 nan 0.000 0.623 153 L N -1.095 120.177 121.223 0.083 0.000 2.840 153 L HA 0.406 4.746 4.340 -0.000 0.000 0.249 153 L C 0.057 177.008 176.870 0.135 0.000 1.119 153 L CA -0.049 54.833 54.840 0.070 0.000 0.930 153 L CB 0.266 42.339 42.059 0.022 0.000 1.295 153 L HN 0.300 nan 8.230 nan 0.000 0.534 154 W N 3.293 124.623 121.300 0.050 0.000 2.266 154 W HA 0.240 4.900 4.660 -0.000 0.000 0.317 154 W C 0.015 176.600 176.519 0.109 0.000 1.310 154 W CA 0.152 57.566 57.345 0.115 0.000 1.207 154 W CB 0.580 30.198 29.460 0.264 0.000 1.199 154 W HN -0.082 nan 8.180 nan 0.000 0.544 155 E N 7.018 126.763 120.200 -0.758 0.000 2.210 155 E HA 0.165 4.515 4.350 -0.000 0.000 0.266 155 E C -1.785 174.024 176.600 -1.318 0.000 0.883 155 E CA -1.796 54.173 56.400 -0.717 0.000 0.761 155 E CB 2.029 31.523 29.700 -0.343 0.000 1.156 155 E HN 0.178 nan 8.360 nan 0.000 0.412 156 P HA -0.264 nan 4.420 nan 0.000 0.221 156 P C -0.319 176.730 177.300 -0.419 0.000 1.160 156 P CA 1.514 64.194 63.100 -0.701 0.000 0.933 156 P CB 0.220 31.787 31.700 -0.223 0.000 0.793 157 N N -0.597 117.937 118.700 -0.277 0.000 2.342 157 N HA 0.429 5.169 4.740 -0.000 0.000 0.293 157 N C -0.384 175.042 175.510 -0.140 0.000 1.026 157 N CA -0.170 52.797 53.050 -0.138 0.000 0.857 157 N CB 1.593 40.034 38.487 -0.076 0.000 1.256 157 N HN 0.011 nan 8.380 nan 0.000 0.484 158 M N 1.083 120.640 119.600 -0.072 0.000 2.378 158 M HA 0.210 4.690 4.480 -0.000 0.000 0.289 158 M C -0.886 175.415 176.300 0.002 0.000 1.136 158 M CA -1.006 54.273 55.300 -0.035 0.000 0.917 158 M CB 2.666 35.260 32.600 -0.011 0.000 1.669 158 M HN 0.439 nan 8.290 nan 0.000 0.461 159 D N 1.799 122.184 120.400 -0.026 0.000 2.358 159 D HA 0.205 4.845 4.640 -0.000 0.000 0.244 159 D C -2.250 174.079 176.300 0.048 0.000 1.163 159 D CA -1.339 52.649 54.000 -0.021 0.000 0.945 159 D CB 0.609 41.349 40.800 -0.099 0.000 1.152 159 D HN 0.188 nan 8.370 nan 0.000 0.451 160 P HA -0.185 nan 4.420 nan 0.000 0.218 160 P C 0.446 177.828 177.300 0.136 0.000 1.154 160 P CA 1.573 64.727 63.100 0.090 0.000 0.872 160 P CB 0.135 31.868 31.700 0.055 0.000 0.790 161 D N -2.851 117.622 120.400 0.122 0.000 2.149 161 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 161 D C 1.560 178.050 176.300 0.317 0.000 0.972 161 D CA 0.960 55.073 54.000 0.188 0.000 0.835 161 D CB -0.647 40.239 40.800 0.143 0.000 0.966 161 D HN 0.416 nan 8.370 nan 0.000 0.476 162 H N -0.753 118.362 119.070 0.076 0.000 2.547 162 H HA 0.109 4.664 4.556 -0.000 0.000 0.266 162 H C 1.337 176.700 175.328 0.058 0.000 0.988 162 H CA -0.200 55.881 56.048 0.056 0.000 1.147 162 H CB 0.653 30.420 29.762 0.009 0.000 1.365 162 H HN 0.074 nan 8.280 nan 0.000 0.589 163 L N -0.425 120.923 121.223 0.209 0.000 2.269 163 L HA 0.018 4.358 4.340 -0.000 0.000 0.200 163 L C 2.018 178.980 176.870 0.153 0.000 1.069 163 L CA 0.844 55.782 54.840 0.163 0.000 0.804 163 L CB -0.535 41.624 42.059 0.167 0.000 0.987 163 L HN 0.053 nan 8.230 nan 0.000 0.468 164 F N 0.736 120.720 119.950 0.057 0.000 2.095 164 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 164 F C 2.226 178.034 175.800 0.013 0.000 1.104 164 F CA 1.925 59.943 58.000 0.029 0.000 1.232 164 F CB -0.104 38.907 39.000 0.020 0.000 0.987 164 F HN 0.127 nan 8.300 nan 0.000 0.475 165 E N -0.141 120.140 120.200 0.136 0.000 2.268 165 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 165 E C 2.199 178.730 176.600 -0.115 0.000 0.995 165 E CA 1.485 57.873 56.400 -0.020 0.000 0.836 165 E CB -0.531 29.209 29.700 0.067 0.000 0.763 165 E HN 0.466 nan 8.360 nan 0.000 0.491 166 T N 1.332 115.850 114.554 -0.061 0.000 2.852 166 T HA 0.043 4.393 4.350 -0.000 0.000 0.256 166 T C 2.043 176.703 174.700 -0.067 0.000 1.038 166 T CA 0.293 62.369 62.100 -0.039 0.000 1.141 166 T CB -0.079 68.810 68.868 0.034 0.000 0.869 166 T HN 0.099 nan 8.240 nan 0.000 0.439 167 I N 0.941 121.465 120.570 -0.077 0.000 2.493 167 I HA -0.129 4.041 4.170 -0.000 0.000 0.254 167 I C 2.171 178.171 176.117 -0.195 0.000 1.160 167 I CA 0.791 62.032 61.300 -0.099 0.000 1.445 167 I CB 0.049 38.014 38.000 -0.057 0.000 1.086 167 I HN 0.151 nan 8.210 nan 0.000 0.433 168 S N 0.148 115.646 115.700 -0.337 0.000 2.428 168 S HA -0.138 4.332 4.470 -0.000 0.000 0.230 168 S C 1.835 176.299 174.600 -0.226 0.000 1.014 168 S CA 0.852 58.821 58.200 -0.384 0.000 0.957 168 S CB -0.049 62.733 63.200 -0.697 0.000 0.784 168 S HN 0.469 nan 8.310 nan 0.000 0.499 169 Q N 0.798 120.490 119.800 -0.180 0.000 2.163 169 Q HA 0.185 4.525 4.340 -0.000 0.000 0.198 169 Q C 2.512 178.449 176.000 -0.105 0.000 0.954 169 Q CA 1.111 56.843 55.803 -0.119 0.000 0.851 169 Q CB -0.663 28.019 28.738 -0.094 0.000 0.928 169 Q HN 0.526 nan 8.270 nan 0.000 0.459 170 A N 1.267 124.020 122.820 -0.111 0.000 1.865 170 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 170 A C 2.121 179.637 177.584 -0.114 0.000 1.191 170 A CA 1.592 53.558 52.037 -0.117 0.000 0.623 170 A CB -0.443 18.472 19.000 -0.141 0.000 0.826 170 A HN 0.210 nan 8.150 nan 0.000 0.444 171 M N -0.370 119.161 119.600 -0.116 0.000 2.315 171 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 171 M C 2.293 178.544 176.300 -0.082 0.000 1.075 171 M CA 1.577 56.818 55.300 -0.099 0.000 1.093 171 M CB -1.663 30.877 32.600 -0.100 0.000 1.251 171 M HN 0.424 nan 8.290 nan 0.000 0.449 172 L N 0.228 121.401 121.223 -0.083 0.000 2.123 172 L HA -0.335 4.005 4.340 -0.000 0.000 0.217 172 L C 2.167 179.004 176.870 -0.055 0.000 1.081 172 L CA 1.355 56.156 54.840 -0.065 0.000 0.772 172 L CB -1.101 40.918 42.059 -0.068 0.000 0.890 172 L HN 0.472 nan 8.230 nan 0.000 0.437 173 N N -0.497 118.167 118.700 -0.061 0.000 2.290 173 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 173 N C 1.891 177.372 175.510 -0.048 0.000 1.016 173 N CA 1.250 54.270 53.050 -0.051 0.000 0.871 173 N CB 0.002 38.458 38.487 -0.051 0.000 0.987 173 N HN 0.330 nan 8.380 nan 0.000 0.431 174 A N 1.012 123.797 122.820 -0.059 0.000 1.840 174 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 174 A C 2.321 179.877 177.584 -0.046 0.000 1.198 174 A CA 0.953 52.956 52.037 -0.057 0.000 0.608 174 A CB -0.878 18.075 19.000 -0.079 0.000 0.839 174 A HN 0.052 nan 8.150 nan 0.000 0.443 175 V N 0.898 120.783 119.914 -0.049 0.000 2.794 175 V HA -0.220 3.900 4.120 -0.000 0.000 0.260 175 V C 1.186 177.261 176.094 -0.032 0.000 1.103 175 V CA 2.279 64.556 62.300 -0.038 0.000 1.125 175 V CB -0.886 30.914 31.823 -0.038 0.000 0.702 175 V HN 0.488 nan 8.190 nan 0.000 0.494 176 D N -0.720 119.660 120.400 -0.032 0.000 2.339 176 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 176 D C 1.644 177.929 176.300 -0.024 0.000 1.050 176 D CA 0.224 54.207 54.000 -0.027 0.000 0.856 176 D CB 0.123 40.907 40.800 -0.028 0.000 0.922 176 D HN 0.153 nan 8.370 nan 0.000 0.518 177 R N 0.581 121.067 120.500 -0.024 0.000 2.629 177 R HA 0.171 4.511 4.340 -0.000 0.000 0.386 177 R C -0.726 175.564 176.300 -0.018 0.000 1.071 177 R CA -0.109 55.979 56.100 -0.019 0.000 1.104 177 R CB 0.627 30.916 30.300 -0.017 0.000 1.370 177 R HN 0.001 nan 8.270 nan 0.000 0.574 178 D N -0.467 119.921 120.400 -0.021 0.000 2.686 178 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 178 D C 0.553 176.838 176.300 -0.024 0.000 1.260 178 D CA -0.299 53.689 54.000 -0.020 0.000 0.910 178 D CB 1.825 42.613 40.800 -0.021 0.000 1.323 178 D HN 0.026 nan 8.370 nan 0.000 0.561 179 A N 2.722 125.526 122.820 -0.025 0.000 2.070 179 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 179 A C 1.654 179.213 177.584 -0.041 0.000 1.159 179 A CA 1.705 53.723 52.037 -0.032 0.000 0.656 179 A CB -0.197 18.784 19.000 -0.032 0.000 0.800 179 A HN 0.723 nan 8.150 nan 0.000 0.453 180 V N -3.836 116.053 119.914 -0.041 0.000 3.376 180 V HA 0.374 4.494 4.120 -0.000 0.000 0.313 180 V C 0.301 176.371 176.094 -0.040 0.000 1.393 180 V CA 0.001 62.270 62.300 -0.053 0.000 1.125 180 V CB -0.374 31.412 31.823 -0.062 0.000 1.037 180 V HN 0.174 nan 8.190 nan 0.000 0.440 181 S N 0.342 116.025 115.700 -0.028 0.000 2.513 181 S HA 0.934 5.404 4.470 -0.000 0.000 0.299 181 S C 0.354 174.944 174.600 -0.017 0.000 1.087 181 S CA 0.223 58.413 58.200 -0.016 0.000 1.012 181 S CB 1.705 64.896 63.200 -0.015 0.000 1.044 181 S HN 1.193 nan 8.310 nan 0.000 0.485 182 G N 1.667 110.463 108.800 -0.006 0.000 2.233 182 G HA2 0.177 4.137 3.960 -0.000 0.000 0.162 182 G HA3 0.177 4.137 3.960 -0.000 0.000 0.162 182 G C -0.630 174.272 174.900 0.005 0.000 1.327 182 G CA -0.295 44.801 45.100 -0.007 0.000 1.187 182 G HN 0.736 nan 8.290 nan 0.000 0.479 183 M N -0.256 119.344 119.600 -0.000 0.000 2.537 183 M HA 0.027 4.507 4.480 -0.000 0.000 0.205 183 M C 0.861 177.171 176.300 0.016 0.000 0.450 183 M CA 2.014 57.319 55.300 0.008 0.000 0.553 183 M CB -2.562 30.048 32.600 0.016 0.000 2.046 183 M HN 2.825 nan 8.290 nan 0.000 0.797 184 G N -1.309 107.495 108.800 0.006 0.000 2.674 184 G HA2 0.173 4.133 3.960 -0.000 0.000 0.686 184 G HA3 0.173 4.133 3.960 -0.000 0.000 0.686 184 G C -1.019 173.881 174.900 0.001 0.000 1.195 184 G CA -0.647 44.456 45.100 0.005 0.000 0.776 184 G HN 0.647 nan 8.290 nan 0.000 0.654 185 V N 2.536 122.443 119.914 -0.013 0.000 2.914 185 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 185 V C 0.352 176.426 176.094 -0.033 0.000 1.084 185 V CA -0.773 61.512 62.300 -0.025 0.000 0.963 185 V CB 2.059 33.854 31.823 -0.047 0.000 1.025 185 V HN 1.081 nan 8.190 nan 0.000 0.432 186 I N 2.611 123.154 120.570 -0.045 0.000 2.608 186 I HA 0.787 4.957 4.170 -0.000 0.000 0.295 186 I C -1.405 174.648 176.117 -0.105 0.000 1.049 186 I CA -0.555 60.697 61.300 -0.080 0.000 1.063 186 I CB 2.100 40.046 38.000 -0.090 0.000 1.248 186 I HN 0.430 nan 8.210 nan 0.000 0.424 187 V N 5.686 125.514 119.914 -0.144 0.000 2.823 187 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 187 V C -0.953 174.997 176.094 -0.241 0.000 1.072 187 V CA -0.691 61.542 62.300 -0.112 0.000 0.937 187 V CB 1.987 33.795 31.823 -0.026 0.000 1.013 187 V HN 0.630 nan 8.190 nan 0.000 0.430 188 H N 3.780 122.820 119.070 -0.050 0.000 2.744 188 H HA 0.555 5.111 4.556 -0.000 0.000 0.339 188 H C -1.022 174.256 175.328 -0.084 0.000 1.004 188 H CA -0.313 55.651 56.048 -0.140 0.000 1.257 188 H CB 2.491 32.031 29.762 -0.371 0.000 1.552 188 H HN 0.712 nan 8.280 nan 0.000 0.522 189 I N 5.619 126.237 120.570 0.079 0.000 2.382 189 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 189 I C -0.578 175.569 176.117 0.051 0.000 1.002 189 I CA -0.962 60.388 61.300 0.085 0.000 1.135 189 I CB 0.751 38.829 38.000 0.130 0.000 1.288 189 I HN 0.481 nan 8.210 nan 0.000 0.448 190 I N 4.161 124.759 120.570 0.046 0.000 2.339 190 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 190 I C -0.934 175.231 176.117 0.081 0.000 0.994 190 I CA -0.356 60.978 61.300 0.057 0.000 1.191 190 I CB 1.568 39.603 38.000 0.059 0.000 1.343 190 I HN 0.590 nan 8.210 nan 0.000 0.458 191 E N 4.063 124.309 120.200 0.077 0.000 2.277 191 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 191 E C -0.085 176.563 176.600 0.080 0.000 0.901 191 E CA -0.942 55.505 56.400 0.078 0.000 0.782 191 E CB 2.552 32.288 29.700 0.060 0.000 1.228 191 E HN 0.502 nan 8.360 nan 0.000 0.424 192 K N 0.886 121.338 120.400 0.086 0.000 2.242 192 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 192 K C 0.807 177.448 176.600 0.067 0.000 1.045 192 K CA 1.780 58.117 56.287 0.084 0.000 0.930 192 K CB 0.072 32.627 32.500 0.091 0.000 0.726 192 K HN 0.434 nan 8.250 nan 0.000 0.462 193 D N -0.747 119.688 120.400 0.057 0.000 2.323 193 D HA 0.011 4.651 4.640 -0.000 0.000 0.218 193 D C 0.214 176.541 176.300 0.046 0.000 0.973 193 D CA 0.646 54.674 54.000 0.046 0.000 0.890 193 D CB 0.478 41.299 40.800 0.035 0.000 1.011 193 D HN 0.342 nan 8.370 nan 0.000 0.499 194 K N -0.334 120.095 120.400 0.049 0.000 2.399 194 K HA 0.534 4.854 4.320 -0.000 0.000 0.260 194 K C -1.114 175.521 176.600 0.059 0.000 1.049 194 K CA -0.755 55.561 56.287 0.048 0.000 0.890 194 K CB 2.241 34.760 32.500 0.031 0.000 1.430 194 K HN -0.292 nan 8.250 nan 0.000 0.459 195 I N 2.122 122.729 120.570 0.062 0.000 2.476 195 I HA 0.191 4.361 4.170 -0.000 0.000 0.281 195 I C -0.940 175.211 176.117 0.056 0.000 1.040 195 I CA -0.353 60.990 61.300 0.073 0.000 1.094 195 I CB 1.434 39.505 38.000 0.118 0.000 1.219 195 I HN 0.670 nan 8.210 nan 0.000 0.450 196 T N 4.617 119.192 114.554 0.035 0.000 2.744 196 T HA 0.419 4.769 4.350 -0.000 0.000 0.291 196 T C 0.346 175.041 174.700 -0.007 0.000 0.957 196 T CA -0.249 61.850 62.100 -0.001 0.000 1.002 196 T CB 1.001 69.845 68.868 -0.040 0.000 0.919 196 T HN 0.446 nan 8.240 nan 0.000 0.468 197 T N 5.470 120.001 114.554 -0.039 0.000 2.833 197 T HA 0.449 4.798 4.350 -0.000 0.000 0.297 197 T C -0.036 174.599 174.700 -0.109 0.000 1.015 197 T CA -0.770 61.244 62.100 -0.144 0.000 0.963 197 T CB 0.625 69.419 68.868 -0.123 0.000 0.955 197 T HN 0.402 nan 8.240 nan 0.000 0.449 198 R N 1.513 121.967 120.500 -0.077 0.000 2.670 198 R HA 0.643 4.983 4.340 -0.000 0.000 0.289 198 R C -0.202 176.097 176.300 -0.003 0.000 0.965 198 R CA -0.981 55.118 56.100 -0.001 0.000 0.899 198 R CB 1.641 32.002 30.300 0.102 0.000 1.173 198 R HN 0.602 nan 8.270 nan 0.000 0.456 199 T N 0.822 115.375 114.554 -0.002 0.000 2.853 199 T HA 0.356 4.706 4.350 -0.000 0.000 0.317 199 T C 0.620 175.333 174.700 0.021 0.000 1.059 199 T CA -0.808 61.287 62.100 -0.008 0.000 0.954 199 T CB 0.147 69.006 68.868 -0.016 0.000 0.994 199 T HN 0.291 nan 8.240 nan 0.000 0.479 200 L N 2.180 123.417 121.223 0.024 0.000 2.489 200 L HA 0.225 4.565 4.340 -0.000 0.000 0.285 200 L C 1.029 177.906 176.870 0.013 0.000 1.259 200 L CA -0.297 54.560 54.840 0.028 0.000 0.828 200 L CB 0.234 42.281 42.059 -0.021 0.000 1.094 200 L HN 0.645 nan 8.230 nan 0.000 0.524 201 K N 1.177 121.586 120.400 0.015 0.000 2.248 201 K HA 0.604 4.924 4.320 -0.000 0.000 0.281 201 K C -0.839 175.758 176.600 -0.005 0.000 1.054 201 K CA -0.231 56.060 56.287 0.007 0.000 0.903 201 K CB 1.075 33.582 32.500 0.011 0.000 1.077 201 K HN 0.728 nan 8.250 nan 0.000 0.474 202 A N 4.262 127.078 122.820 -0.007 0.000 2.564 202 A HA 0.529 4.849 4.320 -0.000 0.000 0.288 202 A C -0.954 176.624 177.584 -0.010 0.000 1.164 202 A CA -0.964 51.066 52.037 -0.013 0.000 0.712 202 A CB 0.924 19.913 19.000 -0.018 0.000 1.303 202 A HN 0.808 nan 8.150 nan 0.000 0.418 203 R N -0.271 120.221 120.500 -0.013 0.000 2.738 203 R HA 0.314 4.654 4.340 -0.000 0.000 0.268 203 R C -0.463 175.831 176.300 -0.010 0.000 1.062 203 R CA 0.071 56.164 56.100 -0.012 0.000 1.158 203 R CB 0.144 30.435 30.300 -0.015 0.000 1.046 203 R HN 0.568 nan 8.270 nan 0.000 0.493 204 M N 2.341 121.935 119.600 -0.010 0.000 3.004 204 M HA 0.142 4.622 4.480 -0.000 0.000 0.365 204 M C -1.045 175.247 176.300 -0.013 0.000 1.317 204 M CA -0.362 54.933 55.300 -0.009 0.000 0.821 204 M CB -0.310 32.288 32.600 -0.004 0.000 1.387 204 M HN 0.636 nan 8.290 nan 0.000 0.501 205 D N 0.000 120.390 120.400 -0.017 0.000 6.856 205 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 205 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 205 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683