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 1nsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGTQQDEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLKEPTAD LLDEKPQQSD ETELGISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 2 M N 3.008 122.601 119.600 -0.012 0.000 2.108 2 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 2 M C 2.050 178.325 176.300 -0.043 0.000 1.066 2 M CA 2.093 57.393 55.300 0.000 0.000 1.107 2 M CB -1.394 31.235 32.600 0.048 0.000 1.356 2 M HN 0.944 nan 8.290 nan 0.000 0.406 3 Q N -0.304 119.436 119.800 -0.099 0.000 2.084 3 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 3 Q C 1.911 177.738 176.000 -0.289 0.000 0.978 3 Q CA 1.893 57.481 55.803 -0.358 0.000 0.844 3 Q CB -0.106 28.291 28.738 -0.568 0.000 0.898 3 Q HN 0.620 nan 8.270 nan 0.000 0.426 4 E N 0.372 120.463 120.200 -0.181 0.000 2.107 4 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 4 E C 1.992 178.530 176.600 -0.104 0.000 0.982 4 E CA 1.183 57.502 56.400 -0.134 0.000 0.809 4 E CB -0.016 29.629 29.700 -0.092 0.000 0.756 4 E HN 0.312 nan 8.360 nan 0.000 0.459 5 K N 0.722 121.072 120.400 -0.083 0.000 2.057 5 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 5 K C 2.092 178.643 176.600 -0.083 0.000 1.050 5 K CA 1.448 57.700 56.287 -0.057 0.000 0.935 5 K CB -0.179 32.309 32.500 -0.019 0.000 0.715 5 K HN 0.166 nan 8.250 nan 0.000 0.439 6 I N 0.969 121.451 120.570 -0.147 0.000 2.226 6 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 6 I C 2.677 178.713 176.117 -0.136 0.000 1.100 6 I CA 1.272 62.435 61.300 -0.227 0.000 1.374 6 I CB -0.235 37.532 38.000 -0.388 0.000 1.057 6 I HN 0.283 nan 8.210 nan 0.000 0.413 7 M N 0.027 119.547 119.600 -0.134 0.000 2.082 7 M HA -0.271 4.208 4.480 -0.001 0.000 0.258 7 M C 2.576 178.820 176.300 -0.092 0.000 1.069 7 M CA 1.894 57.132 55.300 -0.103 0.000 1.102 7 M CB -0.443 32.084 32.600 -0.122 0.000 1.336 7 M HN 0.194 nan 8.290 nan 0.000 0.404 8 R N 0.474 120.915 120.500 -0.098 0.000 2.073 8 R HA -0.143 4.196 4.340 -0.001 0.000 0.229 8 R C 1.677 177.846 176.300 -0.218 0.000 1.120 8 R CA 1.669 57.704 56.100 -0.109 0.000 0.967 8 R CB -0.169 30.090 30.300 -0.067 0.000 0.862 8 R HN 0.405 nan 8.270 nan 0.000 0.436 9 E N 0.477 120.576 120.200 -0.168 0.000 2.153 9 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 9 E C 1.827 178.207 176.600 -0.366 0.000 0.988 9 E CA 1.178 57.451 56.400 -0.212 0.000 0.811 9 E CB 0.035 29.730 29.700 -0.010 0.000 0.746 9 E HN 0.391 nan 8.360 nan 0.000 0.466 10 L N -0.691 120.409 121.223 -0.206 0.000 2.509 10 L HA 0.064 4.404 4.340 -0.001 0.000 0.222 10 L C -0.119 176.718 176.870 -0.055 0.000 1.123 10 L CA 0.343 55.127 54.840 -0.093 0.000 0.856 10 L CB -0.314 41.766 42.059 0.034 0.000 0.985 10 L HN 0.315 nan 8.230 nan 0.000 0.456 11 H N -2.620 116.452 119.070 0.004 0.000 2.941 11 H HA -0.103 4.452 4.556 -0.001 0.000 0.279 11 H C -0.209 175.107 175.328 -0.019 0.000 1.247 11 H CA -0.158 55.880 56.048 -0.016 0.000 1.129 11 H CB -1.943 27.799 29.762 -0.033 0.000 1.313 11 H HN 0.041 nan 8.280 nan 0.000 0.384 12 V N 1.371 121.317 119.914 0.054 0.000 2.546 12 V HA 0.164 4.283 4.120 -0.001 0.000 0.284 12 V C 0.799 176.898 176.094 0.009 0.000 1.050 12 V CA -0.309 62.009 62.300 0.029 0.000 0.981 12 V CB 1.594 33.425 31.823 0.014 0.000 0.990 12 V HN 0.173 nan 8.190 nan 0.000 0.474 13 K N 6.678 127.080 120.400 0.003 0.000 2.211 13 K HA 0.331 4.651 4.320 -0.001 0.000 0.275 13 K C -1.653 174.936 176.600 -0.017 0.000 1.024 13 K CA -1.624 54.658 56.287 -0.008 0.000 0.887 13 K CB 1.970 34.464 32.500 -0.010 0.000 1.084 13 K HN 0.373 nan 8.250 nan 0.000 0.463 14 P HA -0.132 nan 4.420 nan 0.000 0.220 14 P C 0.254 177.539 177.300 -0.025 0.000 1.148 14 P CA 0.998 64.081 63.100 -0.029 0.000 0.803 14 P CB 0.436 32.116 31.700 -0.034 0.000 0.782 15 S N -0.423 115.264 115.700 -0.023 0.000 2.575 15 S HA 0.626 5.096 4.470 -0.001 0.000 0.278 15 S C -0.535 174.052 174.600 -0.022 0.000 1.139 15 S CA -0.914 57.273 58.200 -0.023 0.000 0.954 15 S CB 0.591 63.778 63.200 -0.022 0.000 1.054 15 S HN 0.046 nan 8.310 nan 0.000 0.483 16 I N 0.841 121.395 120.570 -0.025 0.000 2.957 16 I HA 0.716 4.886 4.170 -0.001 0.000 0.310 16 I C -1.098 175.004 176.117 -0.026 0.000 1.063 16 I CA -0.809 60.475 61.300 -0.026 0.000 1.033 16 I CB 1.981 39.962 38.000 -0.031 0.000 1.230 16 I HN 0.514 nan 8.210 nan 0.000 0.447 17 D N 4.060 124.445 120.400 -0.025 0.000 2.460 17 D HA 0.390 5.029 4.640 -0.001 0.000 0.232 17 D C -2.006 174.279 176.300 -0.026 0.000 1.079 17 D CA -2.323 51.663 54.000 -0.024 0.000 0.864 17 D CB 1.867 42.655 40.800 -0.019 0.000 1.048 17 D HN 0.267 nan 8.370 nan 0.000 0.523 18 P HA -0.198 nan 4.420 nan 0.000 0.216 18 P C 1.282 178.567 177.300 -0.026 0.000 1.154 18 P CA 1.018 64.098 63.100 -0.034 0.000 0.865 18 P CB 0.359 32.035 31.700 -0.040 0.000 0.789 19 K N -0.145 120.243 120.400 -0.020 0.000 2.103 19 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 19 K C 2.167 178.759 176.600 -0.014 0.000 1.052 19 K CA 1.381 57.659 56.287 -0.015 0.000 0.945 19 K CB -0.409 32.084 32.500 -0.011 0.000 0.722 19 K HN 0.005 nan 8.250 nan 0.000 0.443 20 Q N 1.136 120.927 119.800 -0.015 0.000 2.079 20 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 20 Q C 1.736 177.726 176.000 -0.017 0.000 0.974 20 Q CA 1.538 57.332 55.803 -0.014 0.000 0.840 20 Q CB 0.012 28.742 28.738 -0.014 0.000 0.898 20 Q HN 0.197 nan 8.270 nan 0.000 0.430 21 E N 0.089 120.276 120.200 -0.022 0.000 2.058 21 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 21 E C 2.111 178.697 176.600 -0.023 0.000 0.997 21 E CA 1.182 57.566 56.400 -0.027 0.000 0.801 21 E CB -0.308 29.372 29.700 -0.033 0.000 0.746 21 E HN 0.457 nan 8.360 nan 0.000 0.450 22 I N 1.195 121.752 120.570 -0.021 0.000 2.163 22 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 22 I C 2.526 178.636 176.117 -0.012 0.000 1.085 22 I CA 1.304 62.594 61.300 -0.018 0.000 1.347 22 I CB -0.181 37.811 38.000 -0.014 0.000 1.044 22 I HN 0.106 nan 8.210 nan 0.000 0.408 23 E N 0.475 120.670 120.200 -0.009 0.000 2.051 23 E HA -0.251 4.099 4.350 -0.001 0.000 0.192 23 E C 1.763 178.367 176.600 0.008 0.000 0.991 23 E CA 1.491 57.890 56.400 -0.002 0.000 0.799 23 E CB 0.017 29.715 29.700 -0.002 0.000 0.748 23 E HN 0.428 nan 8.360 nan 0.000 0.449 24 D N -0.079 120.324 120.400 0.005 0.000 2.117 24 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 24 D C 1.982 178.310 176.300 0.046 0.000 0.987 24 D CA 1.086 55.096 54.000 0.015 0.000 0.829 24 D CB -0.100 40.693 40.800 -0.011 0.000 0.961 24 D HN 0.133 nan 8.370 nan 0.000 0.460 25 R N 0.067 120.585 120.500 0.029 0.000 2.119 25 R HA 0.033 4.373 4.340 -0.001 0.000 0.222 25 R C 2.328 178.673 176.300 0.075 0.000 1.088 25 R CA 0.363 56.502 56.100 0.065 0.000 0.984 25 R CB -0.186 30.118 30.300 0.007 0.000 0.884 25 R HN 0.063 nan 8.270 nan 0.000 0.447 26 V N 1.872 121.796 119.914 0.016 0.000 2.548 26 V HA -0.179 3.941 4.120 -0.001 0.000 0.249 26 V C 1.614 177.716 176.094 0.012 0.000 1.055 26 V CA 1.502 63.790 62.300 -0.019 0.000 1.065 26 V CB -0.442 31.361 31.823 -0.032 0.000 0.681 26 V HN 0.319 nan 8.190 nan 0.000 0.462 27 N N -0.031 118.698 118.700 0.048 0.000 2.216 27 N HA -0.126 4.613 4.740 -0.001 0.000 0.183 27 N C 1.692 177.270 175.510 0.113 0.000 1.017 27 N CA 1.343 54.431 53.050 0.063 0.000 0.861 27 N CB -0.420 38.103 38.487 0.059 0.000 0.986 27 N HN 0.538 nan 8.380 nan 0.000 0.428 28 F N 2.035 121.982 119.950 -0.005 0.000 2.126 28 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 28 F C 1.976 177.808 175.800 0.053 0.000 1.096 28 F CA 1.097 59.108 58.000 0.017 0.000 1.255 28 F CB -0.562 38.425 39.000 -0.022 0.000 0.997 28 F HN -0.073 nan 8.300 nan 0.000 0.479 29 L N 0.172 121.251 121.223 -0.240 0.000 2.046 29 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 29 L C 2.512 179.356 176.870 -0.043 0.000 1.077 29 L CA 1.755 56.389 54.840 -0.344 0.000 0.747 29 L CB -0.700 41.166 42.059 -0.321 0.000 0.896 29 L HN 0.136 nan 8.230 nan 0.000 0.432 30 K N -0.537 119.861 120.400 -0.002 0.000 2.057 30 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 30 K C 2.170 178.780 176.600 0.016 0.000 1.050 30 K CA 1.061 57.368 56.287 0.034 0.000 0.935 30 K CB -0.100 32.414 32.500 0.023 0.000 0.715 30 K HN 0.303 nan 8.250 nan 0.000 0.439 31 Q N -0.267 119.542 119.800 0.015 0.000 2.050 31 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 31 Q C 1.957 177.955 176.000 -0.003 0.000 0.980 31 Q CA 1.691 57.507 55.803 0.022 0.000 0.840 31 Q CB -0.145 28.640 28.738 0.078 0.000 0.898 31 Q HN 0.327 nan 8.270 nan 0.000 0.424 32 Y N -0.115 120.089 120.300 -0.160 0.000 2.181 32 Y HA -0.245 4.305 4.550 -0.001 0.000 0.288 32 Y C 2.170 178.010 175.900 -0.100 0.000 1.146 32 Y CA 1.246 59.252 58.100 -0.157 0.000 1.164 32 Y CB -0.142 38.117 38.460 -0.335 0.000 0.982 32 Y HN -0.082 nan 8.280 nan 0.000 0.515 33 V N 0.415 120.381 119.914 0.087 0.000 2.427 33 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 33 V C 2.385 178.431 176.094 -0.080 0.000 1.051 33 V CA 2.270 64.559 62.300 -0.017 0.000 1.048 33 V CB -0.415 31.355 31.823 -0.089 0.000 0.666 33 V HN 0.390 nan 8.190 nan 0.000 0.456 34 K N -0.408 119.953 120.400 -0.066 0.000 2.025 34 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 34 K C 2.394 178.933 176.600 -0.101 0.000 1.049 34 K CA 1.334 57.577 56.287 -0.072 0.000 0.933 34 K CB -0.205 32.265 32.500 -0.049 0.000 0.714 34 K HN 0.190 nan 8.250 nan 0.000 0.438 35 K N 0.340 120.655 120.400 -0.143 0.000 2.063 35 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 35 K C 2.016 178.504 176.600 -0.186 0.000 1.048 35 K CA 2.089 58.269 56.287 -0.178 0.000 0.928 35 K CB -0.290 32.057 32.500 -0.255 0.000 0.713 35 K HN 0.473 nan 8.250 nan 0.000 0.442 36 T N -3.483 110.935 114.554 -0.226 0.000 3.081 36 T HA 0.100 4.450 4.350 -0.001 0.000 0.255 36 T C 1.297 175.938 174.700 -0.099 0.000 1.113 36 T CA 0.925 62.926 62.100 -0.165 0.000 1.082 36 T CB 0.092 68.868 68.868 -0.153 0.000 0.939 36 T HN 0.354 nan 8.240 nan 0.000 0.506 37 G N 1.535 110.277 108.800 -0.098 0.000 2.168 37 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.257 37 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.257 37 G C 0.363 175.211 174.900 -0.086 0.000 0.997 37 G CA 0.137 45.188 45.100 -0.081 0.000 0.708 37 G HN 1.205 nan 8.290 nan 0.000 0.520 38 A N -0.611 122.148 122.820 -0.102 0.000 2.386 38 A HA 0.622 4.942 4.320 -0.001 0.000 0.246 38 A C 1.231 178.710 177.584 -0.175 0.000 1.089 38 A CA 1.032 52.992 52.037 -0.128 0.000 0.790 38 A CB 0.285 19.201 19.000 -0.141 0.000 1.042 38 A HN 0.435 nan 8.150 nan 0.000 0.497 39 K N 0.313 120.606 120.400 -0.177 0.000 2.404 39 K HA 0.347 4.666 4.320 -0.001 0.000 0.194 39 K C 0.761 177.204 176.600 -0.261 0.000 1.023 39 K CA 0.626 56.806 56.287 -0.179 0.000 1.094 39 K CB 0.199 32.629 32.500 -0.117 0.000 0.841 39 K HN 1.019 nan 8.250 nan 0.000 0.523 40 G N 0.191 108.720 108.800 -0.451 0.000 2.356 40 G HA2 0.179 4.139 3.960 -0.001 0.000 0.266 40 G HA3 0.179 4.139 3.960 -0.001 0.000 0.266 40 G C -1.814 172.616 174.900 -0.783 0.000 1.312 40 G CA -1.055 43.674 45.100 -0.619 0.000 0.922 40 G HN 0.014 nan 8.290 nan 0.000 0.480 41 F N -1.162 118.800 119.950 0.019 0.000 2.643 41 F HA 0.814 5.340 4.527 -0.001 0.000 0.314 41 F C -0.016 175.846 175.800 0.103 0.000 1.096 41 F CA -0.953 57.062 58.000 0.024 0.000 0.953 41 F CB 2.266 41.254 39.000 -0.020 0.000 1.345 41 F HN 0.568 nan 8.300 nan 0.000 0.468 42 V N 3.016 123.069 119.914 0.232 0.000 2.841 42 V HA 0.899 5.019 4.120 -0.001 0.000 0.310 42 V C -2.107 174.065 176.094 0.129 0.000 1.090 42 V CA -0.634 61.716 62.300 0.083 0.000 0.930 42 V CB 2.064 33.818 31.823 -0.115 0.000 1.014 42 V HN 0.724 nan 8.190 nan 0.000 0.425 43 L N 5.107 126.413 121.223 0.139 0.000 2.505 43 L HA 0.888 5.228 4.340 -0.001 0.000 0.259 43 L C 0.017 176.926 176.870 0.066 0.000 0.952 43 L CA 0.419 55.332 54.840 0.122 0.000 0.840 43 L CB 2.028 44.224 42.059 0.228 0.000 1.358 43 L HN 0.851 nan 8.230 nan 0.000 0.409 44 G N 4.776 113.606 108.800 0.050 0.000 2.364 44 G HA2 0.481 4.441 3.960 -0.001 0.000 0.267 44 G HA3 0.481 4.441 3.960 -0.001 0.000 0.267 44 G C -0.535 174.410 174.900 0.074 0.000 1.233 44 G CA -0.285 44.848 45.100 0.055 0.000 0.885 44 G HN 0.406 nan 8.290 nan 0.000 0.490 45 I N 3.326 123.940 120.570 0.073 0.000 2.330 45 I HA 0.121 4.290 4.170 -0.001 0.000 0.286 45 I C 1.475 177.640 176.117 0.079 0.000 1.025 45 I CA -0.613 60.738 61.300 0.085 0.000 1.197 45 I CB 0.976 39.023 38.000 0.080 0.000 1.358 45 I HN 0.595 nan 8.210 nan 0.000 0.467 46 S N 3.632 119.380 115.700 0.080 0.000 2.478 46 S HA 0.120 4.590 4.470 -0.001 0.000 0.222 46 S C 1.431 176.072 174.600 0.068 0.000 1.008 46 S CA 0.546 58.790 58.200 0.075 0.000 0.928 46 S CB 0.289 63.535 63.200 0.077 0.000 0.781 46 S HN 0.976 nan 8.310 nan 0.000 0.518 47 G N 0.223 109.064 108.800 0.068 0.000 2.176 47 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.232 47 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.232 47 G C 0.368 175.294 174.900 0.043 0.000 0.986 47 G CA -0.119 45.013 45.100 0.055 0.000 0.643 47 G HN 1.071 nan 8.290 nan 0.000 0.522 48 G N -1.141 107.690 108.800 0.051 0.000 2.511 48 G HA2 0.549 4.509 3.960 -0.001 0.000 0.316 48 G HA3 0.549 4.509 3.960 -0.001 0.000 0.316 48 G C 0.720 175.642 174.900 0.036 0.000 1.210 48 G CA 0.745 45.869 45.100 0.040 0.000 0.969 48 G HN 0.461 nan 8.290 nan 0.000 0.492 49 Q N -0.767 119.043 119.800 0.016 0.000 2.061 49 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 49 Q C 1.500 177.505 176.000 0.009 0.000 0.984 49 Q CA 2.152 57.961 55.803 0.009 0.000 0.846 49 Q CB -0.132 28.594 28.738 -0.021 0.000 0.902 49 Q HN 0.600 nan 8.270 nan 0.000 0.421 50 D N 0.526 120.933 120.400 0.011 0.000 2.084 50 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 50 D C 2.176 178.507 176.300 0.051 0.000 0.990 50 D CA 1.842 55.858 54.000 0.028 0.000 0.826 50 D CB -0.400 40.467 40.800 0.112 0.000 0.971 50 D HN 0.418 nan 8.370 nan 0.000 0.453 51 S N 0.008 115.748 115.700 0.068 0.000 2.447 51 S HA -0.098 4.372 4.470 -0.001 0.000 0.233 51 S C 1.984 176.643 174.600 0.098 0.000 1.006 51 S CA 1.195 59.441 58.200 0.078 0.000 0.957 51 S CB -0.570 62.681 63.200 0.085 0.000 0.773 51 S HN 0.131 nan 8.310 nan 0.000 0.507 52 T N 2.646 117.262 114.554 0.104 0.000 2.812 52 T HA 0.100 4.450 4.350 -0.001 0.000 0.264 52 T C 1.644 176.454 174.700 0.183 0.000 1.042 52 T CA 1.114 63.312 62.100 0.165 0.000 1.140 52 T CB -0.479 68.478 68.868 0.149 0.000 0.870 52 T HN 0.285 nan 8.240 nan 0.000 0.445 53 L N 1.780 123.068 121.223 0.108 0.000 1.994 53 L HA 0.130 4.470 4.340 -0.001 0.000 0.208 53 L C 2.636 179.520 176.870 0.024 0.000 1.071 53 L CA 2.003 56.890 54.840 0.079 0.000 0.745 53 L CB -1.249 40.817 42.059 0.012 0.000 0.892 53 L HN 0.218 nan 8.230 nan 0.000 0.431 54 A N -0.597 122.221 122.820 -0.005 0.000 1.933 54 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 54 A C 2.326 179.824 177.584 -0.144 0.000 1.175 54 A CA 1.571 53.563 52.037 -0.075 0.000 0.628 54 A CB -1.583 17.382 19.000 -0.058 0.000 0.814 54 A HN 0.555 nan 8.150 nan 0.000 0.444 55 G N -0.629 108.148 108.800 -0.038 0.000 2.422 55 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 55 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 55 G C 1.707 176.528 174.900 -0.133 0.000 1.146 55 G CA 1.217 46.307 45.100 -0.017 0.000 0.769 55 G HN 0.516 nan 8.290 nan 0.000 0.547 56 R N 0.232 120.699 120.500 -0.053 0.000 2.092 56 R HA 0.172 4.512 4.340 -0.001 0.000 0.231 56 R C 2.525 178.722 176.300 -0.172 0.000 1.119 56 R CA 0.824 56.851 56.100 -0.121 0.000 0.970 56 R CB -0.624 29.636 30.300 -0.067 0.000 0.864 56 R HN 0.398 nan 8.270 nan 0.000 0.440 57 L N -0.302 120.819 121.223 -0.170 0.000 2.046 57 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 57 L C 2.470 179.156 176.870 -0.307 0.000 1.077 57 L CA 1.417 56.142 54.840 -0.192 0.000 0.747 57 L CB -0.681 41.279 42.059 -0.164 0.000 0.896 57 L HN 0.314 nan 8.230 nan 0.000 0.432 58 A N -0.348 122.170 122.820 -0.502 0.000 1.877 58 A HA -0.289 4.031 4.320 -0.001 0.000 0.216 58 A C 2.213 179.470 177.584 -0.545 0.000 1.186 58 A CA 1.884 53.469 52.037 -0.752 0.000 0.620 58 A CB -0.599 17.597 19.000 -1.340 0.000 0.822 58 A HN 0.388 nan 8.150 nan 0.000 0.443 59 Q N 0.022 119.523 119.800 -0.499 0.000 2.096 59 Q HA -0.106 4.234 4.340 -0.001 0.000 0.204 59 Q C 1.832 177.776 176.000 -0.093 0.000 0.982 59 Q CA 1.823 57.544 55.803 -0.137 0.000 0.850 59 Q CB -0.564 28.172 28.738 -0.004 0.000 0.901 59 Q HN 0.664 nan 8.270 nan 0.000 0.422 60 L N -0.530 120.615 121.223 -0.130 0.000 2.093 60 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 60 L C 2.351 179.184 176.870 -0.061 0.000 1.085 60 L CA 1.009 55.799 54.840 -0.084 0.000 0.755 60 L CB -0.696 41.311 42.059 -0.085 0.000 0.904 60 L HN 0.314 nan 8.230 nan 0.000 0.435 61 A N -0.009 122.760 122.820 -0.085 0.000 1.898 61 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 61 A C 2.295 179.896 177.584 0.028 0.000 1.181 61 A CA 1.822 53.841 52.037 -0.030 0.000 0.620 61 A CB -0.832 18.135 19.000 -0.054 0.000 0.819 61 A HN 0.334 nan 8.150 nan 0.000 0.442 62 V N -2.407 117.536 119.914 0.049 0.000 2.667 62 V HA -0.126 3.994 4.120 -0.001 0.000 0.252 62 V C 1.810 177.923 176.094 0.032 0.000 1.065 62 V CA 2.208 64.548 62.300 0.067 0.000 1.083 62 V CB -0.790 31.096 31.823 0.105 0.000 0.692 62 V HN 0.564 nan 8.190 nan 0.000 0.468 63 E N 0.755 120.965 120.200 0.017 0.000 2.152 63 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 63 E C 2.368 178.970 176.600 0.003 0.000 0.983 63 E CA 1.320 57.725 56.400 0.008 0.000 0.818 63 E CB -0.122 29.577 29.700 -0.001 0.000 0.758 63 E HN 0.683 nan 8.360 nan 0.000 0.467 64 S N 0.224 115.924 115.700 0.000 0.000 2.387 64 S HA -0.072 4.398 4.470 -0.001 0.000 0.226 64 S C 1.930 176.531 174.600 0.002 0.000 1.026 64 S CA 0.499 58.698 58.200 -0.001 0.000 0.972 64 S CB -0.078 63.120 63.200 -0.004 0.000 0.814 64 S HN 0.165 nan 8.310 nan 0.000 0.477 65 I N 1.468 122.042 120.570 0.007 0.000 2.127 65 I HA -0.203 3.966 4.170 -0.001 0.000 0.241 65 I C 2.698 178.813 176.117 -0.004 0.000 1.075 65 I CA 1.383 62.684 61.300 0.002 0.000 1.334 65 I CB -0.302 37.700 38.000 0.002 0.000 1.040 65 I HN 0.261 nan 8.210 nan 0.000 0.405 66 R N 0.335 120.834 120.500 -0.001 0.000 2.193 66 R HA -0.182 4.158 4.340 -0.001 0.000 0.229 66 R C 2.031 178.329 176.300 -0.003 0.000 1.110 66 R CA 1.099 57.197 56.100 -0.003 0.000 0.988 66 R CB -0.343 29.958 30.300 0.001 0.000 0.871 66 R HN 0.516 nan 8.270 nan 0.000 0.458 67 E N 1.013 121.212 120.200 -0.002 0.000 2.072 67 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 67 E C 1.175 177.773 176.600 -0.003 0.000 0.985 67 E CA 0.944 57.343 56.400 -0.002 0.000 0.801 67 E CB 0.152 29.851 29.700 -0.002 0.000 0.750 67 E HN 0.403 nan 8.360 nan 0.000 0.452 68 E N -0.876 119.321 120.200 -0.004 0.000 2.511 68 E HA 0.017 4.367 4.350 -0.001 0.000 0.196 68 E C 0.809 177.405 176.600 -0.007 0.000 1.066 68 E CA 0.346 56.743 56.400 -0.005 0.000 0.871 68 E CB 0.404 30.101 29.700 -0.005 0.000 0.863 68 E HN 0.389 nan 8.360 nan 0.000 0.520 69 G N 0.556 109.352 108.800 -0.007 0.000 2.159 69 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.227 69 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.227 69 G C 0.517 175.410 174.900 -0.012 0.000 0.986 69 G CA -0.335 44.760 45.100 -0.008 0.000 0.651 69 G HN 0.506 nan 8.290 nan 0.000 0.523 70 G N -0.376 108.415 108.800 -0.014 0.000 2.563 70 G HA2 0.554 4.513 3.960 -0.001 0.000 0.283 70 G HA3 0.554 4.513 3.960 -0.001 0.000 0.283 70 G C -0.413 174.473 174.900 -0.022 0.000 1.309 70 G CA 0.376 45.464 45.100 -0.020 0.000 1.022 70 G HN 0.917 nan 8.290 nan 0.000 0.501 71 D N -1.809 118.572 120.400 -0.032 0.000 2.757 71 D HA 0.619 5.258 4.640 -0.001 0.000 0.249 71 D C -0.362 175.906 176.300 -0.053 0.000 1.168 71 D CA -0.369 53.611 54.000 -0.034 0.000 0.870 71 D CB 1.758 42.540 40.800 -0.031 0.000 1.411 71 D HN 0.670 nan 8.370 nan 0.000 0.525 72 A N 2.958 125.749 122.820 -0.048 0.000 2.608 72 A HA 0.672 4.991 4.320 -0.001 0.000 0.292 72 A C -1.588 175.974 177.584 -0.037 0.000 1.066 72 A CA -0.849 51.142 52.037 -0.078 0.000 0.676 72 A CB 1.784 20.730 19.000 -0.090 0.000 1.277 72 A HN 0.758 nan 8.150 nan 0.000 0.413 73 Q N 0.042 119.816 119.800 -0.043 0.000 2.511 73 Q HA 0.795 5.134 4.340 -0.001 0.000 0.289 73 Q C -2.135 173.931 176.000 0.109 0.000 1.021 73 Q CA -0.734 55.081 55.803 0.019 0.000 0.785 73 Q CB 1.912 30.636 28.738 -0.024 0.000 1.472 73 Q HN 1.175 nan 8.270 nan 0.000 0.411 74 F N 2.227 122.146 119.950 -0.052 0.000 2.539 74 F HA 0.590 5.117 4.527 -0.001 0.000 0.328 74 F C -1.788 173.939 175.800 -0.121 0.000 1.148 74 F CA -1.332 56.647 58.000 -0.035 0.000 0.940 74 F CB 1.208 40.222 39.000 0.024 0.000 1.194 74 F HN 0.574 nan 8.300 nan 0.000 0.438 75 I N 6.092 126.322 120.570 -0.567 0.000 2.339 75 I HA 0.564 4.733 4.170 -0.001 0.000 0.290 75 I C -0.148 175.373 176.117 -0.994 0.000 0.994 75 I CA -0.855 59.954 61.300 -0.819 0.000 1.191 75 I CB 1.508 38.986 38.000 -0.870 0.000 1.343 75 I HN 0.753 nan 8.210 nan 0.000 0.458 76 A N 6.481 128.726 122.820 -0.958 0.000 2.290 76 A HA 0.683 5.003 4.320 -0.001 0.000 0.310 76 A C -0.720 176.704 177.584 -0.267 0.000 1.202 76 A CA -0.497 51.171 52.037 -0.615 0.000 0.837 76 A CB 1.397 20.117 19.000 -0.467 0.000 1.139 76 A HN 0.526 nan 8.150 nan 0.000 0.509 77 V N 4.423 124.268 119.914 -0.116 0.000 2.588 77 V HA 0.544 4.663 4.120 -0.001 0.000 0.304 77 V C -0.675 175.460 176.094 0.069 0.000 1.042 77 V CA -0.956 61.356 62.300 0.019 0.000 0.877 77 V CB 1.742 33.595 31.823 0.050 0.000 0.996 77 V HN 0.950 nan 8.190 nan 0.000 0.425 78 R N 6.062 126.624 120.500 0.104 0.000 2.308 78 R HA 0.487 4.827 4.340 -0.001 0.000 0.305 78 R C -0.840 175.542 176.300 0.137 0.000 1.053 78 R CA -0.286 55.875 56.100 0.102 0.000 0.957 78 R CB 1.182 31.536 30.300 0.089 0.000 1.022 78 R HN 0.711 nan 8.270 nan 0.000 0.461 79 L N 4.784 126.086 121.223 0.130 0.000 2.839 79 L HA 0.274 4.614 4.340 -0.001 0.000 0.259 79 L C -2.045 174.912 176.870 0.145 0.000 1.369 79 L CA -1.567 53.373 54.840 0.166 0.000 0.845 79 L CB 1.245 43.399 42.059 0.159 0.000 1.181 79 L HN 0.254 nan 8.230 nan 0.000 0.529 80 P HA -0.030 nan 4.420 nan 0.000 0.271 80 P C -0.765 176.604 177.300 0.115 0.000 1.218 80 P CA 0.041 63.200 63.100 0.097 0.000 0.780 80 P CB 0.820 32.551 31.700 0.053 0.000 0.901 81 H N 1.287 120.380 119.070 0.039 0.000 2.702 81 H HA 0.439 4.994 4.556 -0.001 0.000 0.252 81 H C 1.122 176.461 175.328 0.018 0.000 1.493 81 H CA 1.068 57.134 56.048 0.031 0.000 1.273 81 H CB -0.822 28.957 29.762 0.029 0.000 1.537 81 H HN 0.798 nan 8.280 nan 0.000 0.547 82 G N 2.551 111.225 108.800 -0.209 0.000 2.552 82 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.267 82 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.267 82 G C -0.104 174.761 174.900 -0.058 0.000 1.174 82 G CA 0.015 45.017 45.100 -0.164 0.000 0.955 82 G HN 0.645 nan 8.290 nan 0.000 0.546 83 T N 2.050 116.585 114.554 -0.031 0.000 2.744 83 T HA 0.534 4.883 4.350 -0.001 0.000 0.291 83 T C 0.319 175.033 174.700 0.024 0.000 0.957 83 T CA 0.253 62.352 62.100 -0.002 0.000 1.002 83 T CB 1.387 70.254 68.868 -0.002 0.000 0.919 83 T HN 0.651 nan 8.240 nan 0.000 0.468 84 Q N 2.802 122.621 119.800 0.032 0.000 2.267 84 Q HA 0.177 4.517 4.340 -0.001 0.000 0.255 84 Q C 1.361 177.384 176.000 0.039 0.000 0.923 84 Q CA -0.396 55.435 55.803 0.047 0.000 0.925 84 Q CB 0.802 29.572 28.738 0.053 0.000 1.195 84 Q HN 0.754 nan 8.270 nan 0.000 0.417 85 Q N 2.815 122.640 119.800 0.042 0.000 2.170 85 Q HA -0.177 4.163 4.340 -0.001 0.000 0.203 85 Q C -0.078 175.940 176.000 0.029 0.000 0.976 85 Q CA 1.838 57.661 55.803 0.034 0.000 0.858 85 Q CB 0.312 29.071 28.738 0.036 0.000 0.907 85 Q HN 0.765 nan 8.270 nan 0.000 0.433 86 D N -0.760 119.660 120.400 0.033 0.000 2.738 86 D HA 0.007 4.647 4.640 -0.001 0.000 0.246 86 D C 0.669 176.986 176.300 0.029 0.000 1.270 86 D CA -0.130 53.887 54.000 0.027 0.000 0.833 86 D CB 0.342 41.158 40.800 0.027 0.000 1.040 86 D HN 0.251 nan 8.370 nan 0.000 0.487 87 E N 0.862 121.080 120.200 0.029 0.000 2.171 87 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 87 E C 0.766 177.382 176.600 0.027 0.000 0.997 87 E CA 1.600 58.019 56.400 0.031 0.000 0.810 87 E CB 0.119 29.835 29.700 0.026 0.000 0.738 87 E HN 0.156 nan 8.360 nan 0.000 0.467 88 D N 0.337 120.750 120.400 0.021 0.000 2.144 88 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 88 D C 1.302 177.613 176.300 0.017 0.000 0.984 88 D CA 1.180 55.190 54.000 0.017 0.000 0.834 88 D CB -0.320 40.486 40.800 0.010 0.000 0.955 88 D HN 0.270 nan 8.370 nan 0.000 0.465 89 D N 0.191 120.600 120.400 0.016 0.000 2.178 89 D HA -0.031 4.608 4.640 -0.001 0.000 0.202 89 D C 1.986 178.304 176.300 0.030 0.000 0.974 89 D CA 0.985 54.993 54.000 0.013 0.000 0.841 89 D CB -0.183 40.621 40.800 0.007 0.000 0.953 89 D HN 0.150 nan 8.370 nan 0.000 0.478 90 A N 0.693 123.536 122.820 0.039 0.000 1.930 90 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 90 A C 2.080 179.697 177.584 0.055 0.000 1.175 90 A CA 1.021 53.089 52.037 0.052 0.000 0.627 90 A CB -0.228 18.804 19.000 0.053 0.000 0.815 90 A HN 0.047 nan 8.150 nan 0.000 0.443 91 Q N -0.920 118.907 119.800 0.045 0.000 2.123 91 Q HA -0.090 4.250 4.340 -0.001 0.000 0.199 91 Q C 2.050 178.082 176.000 0.054 0.000 0.966 91 Q CA 1.089 56.919 55.803 0.046 0.000 0.845 91 Q CB -0.531 28.228 28.738 0.035 0.000 0.907 91 Q HN 0.579 nan 8.270 nan 0.000 0.439 92 L N 0.800 122.052 121.223 0.049 0.000 2.056 92 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 92 L C 2.129 179.060 176.870 0.102 0.000 1.078 92 L CA 1.997 56.871 54.840 0.057 0.000 0.749 92 L CB -0.912 41.162 42.059 0.026 0.000 0.901 92 L HN 0.115 nan 8.230 nan 0.000 0.433 93 A N -0.473 122.408 122.820 0.101 0.000 1.908 93 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 93 A C 2.271 179.965 177.584 0.184 0.000 1.181 93 A CA 2.123 54.259 52.037 0.165 0.000 0.627 93 A CB -0.964 18.114 19.000 0.130 0.000 0.818 93 A HN 0.505 nan 8.150 nan 0.000 0.445 94 L N -0.848 120.445 121.223 0.117 0.000 2.083 94 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 94 L C 2.563 179.482 176.870 0.083 0.000 1.083 94 L CA 1.717 56.609 54.840 0.086 0.000 0.752 94 L CB -0.403 41.690 42.059 0.057 0.000 0.899 94 L HN 0.353 nan 8.230 nan 0.000 0.433 95 K N -0.669 119.789 120.400 0.097 0.000 2.147 95 K HA -0.193 4.127 4.320 -0.001 0.000 0.205 95 K C 2.028 178.706 176.600 0.129 0.000 1.049 95 K CA 1.451 57.794 56.287 0.092 0.000 0.936 95 K CB -0.179 32.373 32.500 0.086 0.000 0.722 95 K HN 0.169 nan 8.250 nan 0.000 0.446 96 F N 1.275 121.245 119.950 0.033 0.000 2.187 96 F HA -0.010 4.516 4.527 -0.001 0.000 0.295 96 F C 1.751 177.579 175.800 0.046 0.000 1.091 96 F CA 0.894 58.916 58.000 0.036 0.000 1.308 96 F CB -0.113 38.908 39.000 0.035 0.000 1.030 96 F HN -0.169 nan 8.300 nan 0.000 0.487 97 I N 0.617 121.098 120.570 -0.149 0.000 2.252 97 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 97 I C 0.807 176.836 176.117 -0.146 0.000 1.102 97 I CA 1.242 62.404 61.300 -0.230 0.000 1.385 97 I CB -0.484 37.547 38.000 0.051 0.000 1.064 97 I HN 0.046 nan 8.210 nan 0.000 0.414 98 K N 0.106 120.474 120.400 -0.054 0.000 3.393 98 K HA -0.141 4.179 4.320 -0.001 0.000 0.272 98 K C -2.329 174.282 176.600 0.018 0.000 1.004 98 K CA -0.223 56.050 56.287 -0.024 0.000 0.764 98 K CB -1.559 30.908 32.500 -0.055 0.000 1.373 98 K HN 0.293 nan 8.250 nan 0.000 0.458 99 P HA 0.037 nan 4.420 nan 0.000 0.274 99 P C 0.180 177.469 177.300 -0.018 0.000 1.237 99 P CA -0.182 62.936 63.100 0.031 0.000 0.793 99 P CB 0.668 32.236 31.700 -0.220 0.000 0.977 100 D N 0.522 120.921 120.400 -0.002 0.000 2.123 100 D HA -0.089 4.551 4.640 -0.001 0.000 0.196 100 D C 0.414 176.683 176.300 -0.052 0.000 0.992 100 D CA 1.771 55.763 54.000 -0.013 0.000 0.833 100 D CB 0.218 41.021 40.800 0.006 0.000 0.954 100 D HN 0.464 nan 8.370 nan 0.000 0.455 101 K N -0.149 120.162 120.400 -0.149 0.000 2.464 101 K HA 0.500 4.819 4.320 -0.001 0.000 0.253 101 K C -1.106 175.397 176.600 -0.162 0.000 0.933 101 K CA -0.585 55.640 56.287 -0.102 0.000 0.801 101 K CB 2.732 35.131 32.500 -0.169 0.000 1.271 101 K HN -0.212 nan 8.250 nan 0.000 0.430 102 S N 1.320 117.049 115.700 0.050 0.000 2.605 102 S HA 0.524 4.994 4.470 -0.001 0.000 0.308 102 S C -1.170 173.620 174.600 0.317 0.000 1.113 102 S CA -0.978 57.249 58.200 0.046 0.000 1.049 102 S CB 0.746 63.968 63.200 0.036 0.000 1.001 102 S HN 0.414 nan 8.310 nan 0.000 0.480 103 W N 1.790 123.054 121.300 -0.060 0.000 2.869 103 W HA 0.688 5.348 4.660 -0.001 0.000 0.345 103 W C 0.086 176.612 176.519 0.011 0.000 1.191 103 W CA -1.268 56.067 57.345 -0.017 0.000 1.104 103 W CB 0.928 30.382 29.460 -0.010 0.000 1.471 103 W HN 0.454 nan 8.180 nan 0.000 0.612 104 K N 1.353 121.914 120.400 0.270 0.000 2.501 104 K HA 0.506 4.826 4.320 -0.001 0.000 0.252 104 K C -2.240 174.498 176.600 0.231 0.000 0.934 104 K CA -0.649 55.752 56.287 0.189 0.000 0.797 104 K CB 2.136 34.691 32.500 0.091 0.000 1.270 104 K HN 0.352 nan 8.250 nan 0.000 0.431 105 F N 3.308 123.303 119.950 0.075 0.000 2.617 105 F HA 0.239 4.765 4.527 -0.001 0.000 0.325 105 F C -1.155 174.674 175.800 0.049 0.000 1.179 105 F CA -0.822 57.214 58.000 0.060 0.000 0.965 105 F CB 1.351 40.403 39.000 0.087 0.000 1.232 105 F HN 0.462 nan 8.300 nan 0.000 0.461 106 D N 6.254 126.470 120.400 -0.307 0.000 2.313 106 D HA 0.184 4.824 4.640 -0.001 0.000 0.239 106 D C 1.078 177.238 176.300 -0.232 0.000 1.142 106 D CA -0.230 53.662 54.000 -0.180 0.000 0.847 106 D CB 0.912 41.590 40.800 -0.205 0.000 1.082 106 D HN 0.652 nan 8.370 nan 0.000 0.480 107 I N 1.185 121.801 120.570 0.077 0.000 3.564 107 I HA 0.101 4.270 4.170 -0.001 0.000 0.294 107 I C 1.780 177.988 176.117 0.152 0.000 1.289 107 I CA -0.111 61.321 61.300 0.220 0.000 1.325 107 I CB 0.109 38.300 38.000 0.319 0.000 1.039 107 I HN 0.178 nan 8.210 nan 0.000 0.474 108 K N 2.090 122.477 120.400 -0.023 0.000 2.057 108 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 108 K C 2.265 178.863 176.600 -0.003 0.000 1.049 108 K CA 2.008 58.211 56.287 -0.140 0.000 0.931 108 K CB -0.017 32.202 32.500 -0.468 0.000 0.714 108 K HN 0.610 nan 8.250 nan 0.000 0.440 109 S N -0.496 115.187 115.700 -0.028 0.000 2.402 109 S HA -0.092 4.378 4.470 -0.001 0.000 0.229 109 S C 1.903 176.548 174.600 0.077 0.000 1.021 109 S CA 1.520 59.724 58.200 0.008 0.000 0.974 109 S CB -0.424 62.757 63.200 -0.032 0.000 0.800 109 S HN 0.250 nan 8.310 nan 0.000 0.484 110 T N 2.330 116.952 114.554 0.114 0.000 2.812 110 T HA 0.043 4.392 4.350 -0.001 0.000 0.264 110 T C 1.900 176.719 174.700 0.198 0.000 1.042 110 T CA 1.262 63.465 62.100 0.171 0.000 1.140 110 T CB -0.445 68.555 68.868 0.220 0.000 0.870 110 T HN 0.287 nan 8.240 nan 0.000 0.445 111 V N 1.509 121.543 119.914 0.199 0.000 2.427 111 V HA -0.115 4.005 4.120 -0.001 0.000 0.248 111 V C 2.629 178.866 176.094 0.239 0.000 1.051 111 V CA 1.564 63.989 62.300 0.209 0.000 1.048 111 V CB -0.641 31.314 31.823 0.220 0.000 0.666 111 V HN 0.418 nan 8.190 nan 0.000 0.456 112 S N 0.415 116.233 115.700 0.198 0.000 2.387 112 S HA -0.043 4.427 4.470 -0.001 0.000 0.226 112 S C 2.247 176.936 174.600 0.148 0.000 1.026 112 S CA 1.171 59.466 58.200 0.158 0.000 0.972 112 S CB -0.366 62.894 63.200 0.101 0.000 0.814 112 S HN 0.624 nan 8.310 nan 0.000 0.477 113 A N 0.993 123.901 122.820 0.147 0.000 1.933 113 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 113 A C 1.876 179.548 177.584 0.146 0.000 1.175 113 A CA 1.306 53.417 52.037 0.123 0.000 0.628 113 A CB -0.795 18.274 19.000 0.115 0.000 0.814 113 A HN 0.496 nan 8.150 nan 0.000 0.444 114 F N 1.622 121.619 119.950 0.078 0.000 2.113 114 F HA -0.145 4.381 4.527 -0.000 0.000 0.297 114 F C 2.508 178.375 175.800 0.111 0.000 1.103 114 F CA 1.936 59.989 58.000 0.089 0.000 1.248 114 F CB -0.271 38.775 39.000 0.077 0.000 0.999 114 F HN 0.216 nan 8.300 nan 0.000 0.475 115 S N 0.148 116.035 115.700 0.311 0.000 2.402 115 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 115 S C 1.381 176.043 174.600 0.103 0.000 1.021 115 S CA 1.374 59.705 58.200 0.219 0.000 0.974 115 S CB -0.523 62.796 63.200 0.199 0.000 0.800 115 S HN 0.440 nan 8.310 nan 0.000 0.484 116 D N 1.334 121.776 120.400 0.070 0.000 2.149 116 D HA -0.071 4.569 4.640 -0.001 0.000 0.201 116 D C 2.013 178.307 176.300 -0.011 0.000 0.972 116 D CA 0.846 54.868 54.000 0.036 0.000 0.835 116 D CB -0.364 40.459 40.800 0.039 0.000 0.966 116 D HN 0.324 nan 8.370 nan 0.000 0.476 117 Q N -0.647 119.113 119.800 -0.068 0.000 2.123 117 Q HA -0.157 4.183 4.340 -0.001 0.000 0.199 117 Q C 1.880 177.779 176.000 -0.169 0.000 0.966 117 Q CA 1.088 56.815 55.803 -0.126 0.000 0.845 117 Q CB -0.485 28.154 28.738 -0.165 0.000 0.907 117 Q HN 0.409 nan 8.270 nan 0.000 0.439 118 Y N 0.796 120.906 120.300 -0.316 0.000 2.097 118 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 118 Y C 2.378 178.208 175.900 -0.117 0.000 1.152 118 Y CA 2.490 60.434 58.100 -0.260 0.000 1.136 118 Y CB -0.193 38.123 38.460 -0.240 0.000 0.975 118 Y HN 0.319 nan 8.280 nan 0.000 0.498 119 Q N -0.138 119.707 119.800 0.075 0.000 2.119 119 Q HA -0.277 4.063 4.340 -0.001 0.000 0.201 119 Q C 2.364 178.338 176.000 -0.044 0.000 0.972 119 Q CA 1.704 57.534 55.803 0.045 0.000 0.847 119 Q CB -0.225 28.563 28.738 0.083 0.000 0.903 119 Q HN 0.736 nan 8.270 nan 0.000 0.433 120 Q N -0.312 119.453 119.800 -0.059 0.000 2.119 120 Q HA -0.198 4.142 4.340 -0.001 0.000 0.201 120 Q C 1.485 177.422 176.000 -0.105 0.000 0.972 120 Q CA 1.462 57.225 55.803 -0.067 0.000 0.847 120 Q CB 0.072 28.777 28.738 -0.056 0.000 0.903 120 Q HN 0.360 nan 8.270 nan 0.000 0.433 121 E N 0.361 120.459 120.200 -0.169 0.000 2.051 121 E HA -0.091 4.258 4.350 -0.001 0.000 0.189 121 E C 2.119 178.586 176.600 -0.220 0.000 0.979 121 E CA 1.902 58.183 56.400 -0.198 0.000 0.803 121 E CB -0.135 29.414 29.700 -0.251 0.000 0.761 121 E HN 0.644 nan 8.360 nan 0.000 0.451 122 T N -3.175 111.186 114.554 -0.320 0.000 3.037 122 T HA 0.290 4.640 4.350 -0.001 0.000 0.251 122 T C 1.601 176.223 174.700 -0.130 0.000 1.079 122 T CA 0.806 62.743 62.100 -0.272 0.000 1.067 122 T CB 0.500 69.091 68.868 -0.460 0.000 0.948 122 T HN 0.276 nan 8.240 nan 0.000 0.496 123 G N 1.399 110.144 108.800 -0.092 0.000 2.212 123 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.266 123 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.266 123 G C -0.281 174.628 174.900 0.014 0.000 0.978 123 G CA 0.289 45.371 45.100 -0.031 0.000 0.632 123 G HN 0.604 nan 8.290 nan 0.000 0.537 124 D N 0.036 120.461 120.400 0.042 0.000 2.332 124 D HA 0.539 5.178 4.640 -0.001 0.000 0.252 124 D C 0.270 176.697 176.300 0.211 0.000 1.050 124 D CA -0.194 53.886 54.000 0.133 0.000 0.970 124 D CB 1.143 42.067 40.800 0.206 0.000 1.141 124 D HN 0.360 nan 8.370 nan 0.000 0.485 125 Q N 0.617 120.518 119.800 0.167 0.000 2.274 125 Q HA 0.425 4.765 4.340 -0.001 0.000 0.260 125 Q C -0.605 175.456 176.000 0.102 0.000 0.974 125 Q CA -0.777 55.113 55.803 0.144 0.000 0.876 125 Q CB 1.517 30.308 28.738 0.087 0.000 1.297 125 Q HN 0.371 nan 8.270 nan 0.000 0.446 126 L N 2.647 123.889 121.223 0.031 0.000 2.456 126 L HA 0.121 4.461 4.340 -0.001 0.000 0.272 126 L C 0.821 177.684 176.870 -0.013 0.000 1.189 126 L CA -0.070 54.717 54.840 -0.088 0.000 0.846 126 L CB 0.635 42.621 42.059 -0.121 0.000 1.111 126 L HN 0.794 nan 8.230 nan 0.000 0.475 127 T N -1.991 112.563 114.554 -0.001 0.000 2.802 127 T HA -0.027 4.323 4.350 -0.001 0.000 0.305 127 T C 0.761 175.485 174.700 0.040 0.000 1.053 127 T CA -0.523 61.604 62.100 0.045 0.000 1.058 127 T CB 0.971 69.893 68.868 0.089 0.000 0.988 127 T HN 0.663 nan 8.240 nan 0.000 0.539 128 D N -0.305 120.131 120.400 0.060 0.000 2.144 128 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 128 D C 1.457 177.779 176.300 0.036 0.000 0.978 128 D CA 0.857 54.880 54.000 0.039 0.000 0.833 128 D CB -0.365 40.464 40.800 0.049 0.000 0.961 128 D HN 0.591 nan 8.370 nan 0.000 0.470 129 F N 0.931 120.853 119.950 -0.046 0.000 2.102 129 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 129 F C 1.937 177.692 175.800 -0.075 0.000 1.105 129 F CA 1.284 59.249 58.000 -0.059 0.000 1.239 129 F CB -0.292 38.678 39.000 -0.051 0.000 0.991 129 F HN -0.070 nan 8.300 nan 0.000 0.474 130 N N 0.642 119.310 118.700 -0.053 0.000 2.270 130 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 130 N C 1.848 177.220 175.510 -0.230 0.000 1.016 130 N CA 1.014 53.959 53.050 -0.175 0.000 0.870 130 N CB -0.406 38.053 38.487 -0.047 0.000 0.979 130 N HN 0.389 nan 8.380 nan 0.000 0.431 131 K N 0.693 120.994 120.400 -0.166 0.000 2.148 131 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 131 K C 1.897 178.362 176.600 -0.224 0.000 1.050 131 K CA 1.096 57.287 56.287 -0.159 0.000 0.942 131 K CB -0.175 32.272 32.500 -0.089 0.000 0.724 131 K HN 0.105 nan 8.250 nan 0.000 0.446 132 G N 0.910 109.553 108.800 -0.262 0.000 2.408 132 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 132 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 132 G C 1.267 175.982 174.900 -0.307 0.000 1.150 132 G CA 0.528 45.462 45.100 -0.277 0.000 0.776 132 G HN 0.283 nan 8.290 nan 0.000 0.542 133 N N 0.315 118.779 118.700 -0.394 0.000 2.309 133 N HA -0.069 4.670 4.740 -0.001 0.000 0.182 133 N C 2.218 177.577 175.510 -0.252 0.000 1.018 133 N CA 0.660 53.509 53.050 -0.335 0.000 0.876 133 N CB -0.149 38.104 38.487 -0.389 0.000 0.972 133 N HN 0.196 nan 8.380 nan 0.000 0.434 134 V N 1.151 120.899 119.914 -0.277 0.000 2.548 134 V HA -0.141 3.978 4.120 -0.001 0.000 0.249 134 V C 2.105 178.066 176.094 -0.221 0.000 1.055 134 V CA 1.293 63.403 62.300 -0.317 0.000 1.065 134 V CB -0.260 31.304 31.823 -0.432 0.000 0.681 134 V HN 0.255 nan 8.190 nan 0.000 0.462 135 K N 0.415 120.698 120.400 -0.196 0.000 2.026 135 K HA -0.110 4.210 4.320 -0.001 0.000 0.208 135 K C 2.338 178.892 176.600 -0.077 0.000 1.048 135 K CA 1.509 57.716 56.287 -0.133 0.000 0.929 135 K CB -0.441 31.942 32.500 -0.195 0.000 0.713 135 K HN 0.450 nan 8.250 nan 0.000 0.439 136 A N 1.499 124.260 122.820 -0.099 0.000 1.902 136 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 136 A C 2.022 179.590 177.584 -0.028 0.000 1.181 136 A CA 1.446 53.452 52.037 -0.053 0.000 0.623 136 A CB -0.383 18.574 19.000 -0.071 0.000 0.818 136 A HN 0.216 nan 8.150 nan 0.000 0.443 137 R N -1.175 119.290 120.500 -0.058 0.000 2.115 137 R HA -0.031 4.309 4.340 -0.001 0.000 0.226 137 R C 2.071 178.356 176.300 -0.024 0.000 1.100 137 R CA 1.496 57.577 56.100 -0.033 0.000 0.980 137 R CB -0.504 29.757 30.300 -0.065 0.000 0.875 137 R HN 0.484 nan 8.270 nan 0.000 0.445 138 T N 0.576 115.107 114.554 -0.038 0.000 2.867 138 T HA -0.065 4.285 4.350 -0.001 0.000 0.268 138 T C 1.701 176.419 174.700 0.031 0.000 1.057 138 T CA 0.985 63.087 62.100 0.003 0.000 1.136 138 T CB -0.041 68.845 68.868 0.029 0.000 0.874 138 T HN 0.239 nan 8.240 nan 0.000 0.466 139 R N 0.416 120.941 120.500 0.041 0.000 2.115 139 R HA 0.085 4.424 4.340 -0.001 0.000 0.230 139 R C 2.509 178.834 176.300 0.042 0.000 1.111 139 R CA 0.824 56.954 56.100 0.050 0.000 0.976 139 R CB -0.284 30.052 30.300 0.061 0.000 0.870 139 R HN 0.302 nan 8.270 nan 0.000 0.445 140 M N 0.950 120.589 119.600 0.066 0.000 2.117 140 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 140 M C 1.937 178.344 176.300 0.178 0.000 1.065 140 M CA 1.753 57.140 55.300 0.146 0.000 1.114 140 M CB -0.258 32.423 32.600 0.135 0.000 1.361 140 M HN 0.123 nan 8.290 nan 0.000 0.408 141 I N 0.537 121.149 120.570 0.070 0.000 2.286 141 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 141 I C 2.572 178.670 176.117 -0.032 0.000 1.115 141 I CA 1.151 62.473 61.300 0.037 0.000 1.392 141 I CB -0.669 37.329 38.000 -0.004 0.000 1.065 141 I HN 0.331 nan 8.210 nan 0.000 0.418 142 A N 0.218 122.954 122.820 -0.140 0.000 1.902 142 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 142 A C 2.235 179.702 177.584 -0.195 0.000 1.181 142 A CA 1.550 53.369 52.037 -0.365 0.000 0.623 142 A CB -0.549 18.134 19.000 -0.528 0.000 0.818 142 A HN 0.453 nan 8.150 nan 0.000 0.443 143 Q N -1.870 117.879 119.800 -0.085 0.000 2.079 143 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 143 Q C 1.810 177.722 176.000 -0.147 0.000 0.974 143 Q CA 1.616 57.355 55.803 -0.107 0.000 0.840 143 Q CB -0.284 28.389 28.738 -0.108 0.000 0.898 143 Q HN 0.813 nan 8.270 nan 0.000 0.430 144 Y N -0.047 120.223 120.300 -0.049 0.000 2.421 144 Y HA -0.156 4.393 4.550 -0.001 0.000 0.292 144 Y C 2.191 178.070 175.900 -0.036 0.000 1.136 144 Y CA 0.942 59.022 58.100 -0.032 0.000 1.255 144 Y CB -0.118 38.328 38.460 -0.023 0.000 0.991 144 Y HN 0.157 nan 8.280 nan 0.000 0.552 145 A N -0.397 122.453 122.820 0.049 0.000 1.930 145 A HA -0.060 4.260 4.320 -0.001 0.000 0.215 145 A C 2.108 179.703 177.584 0.019 0.000 1.176 145 A CA 1.177 53.226 52.037 0.020 0.000 0.632 145 A CB -0.704 18.273 19.000 -0.037 0.000 0.819 145 A HN 0.438 nan 8.150 nan 0.000 0.445 146 I N -0.372 120.192 120.570 -0.009 0.000 2.286 146 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 146 I C 2.653 178.746 176.117 -0.041 0.000 1.104 146 I CA 1.000 62.311 61.300 0.018 0.000 1.397 146 I CB -0.418 37.572 38.000 -0.018 0.000 1.072 146 I HN 0.365 nan 8.210 nan 0.000 0.417 147 G N 0.450 109.200 108.800 -0.084 0.000 2.422 147 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 147 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 147 G C 1.730 176.611 174.900 -0.032 0.000 1.146 147 G CA 0.818 45.861 45.100 -0.096 0.000 0.769 147 G HN 0.491 nan 8.290 nan 0.000 0.547 148 G N -0.249 108.559 108.800 0.013 0.000 2.408 148 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 148 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 148 G C 1.818 176.737 174.900 0.031 0.000 1.150 148 G CA 0.818 45.941 45.100 0.038 0.000 0.776 148 G HN 0.377 nan 8.290 nan 0.000 0.542 149 Q N 0.081 119.905 119.800 0.040 0.000 2.123 149 Q HA -0.029 4.310 4.340 -0.001 0.000 0.199 149 Q C 2.030 178.059 176.000 0.047 0.000 0.966 149 Q CA 0.933 56.770 55.803 0.057 0.000 0.845 149 Q CB 0.043 28.839 28.738 0.097 0.000 0.907 149 Q HN 0.476 nan 8.270 nan 0.000 0.439 150 E N -0.980 119.234 120.200 0.023 0.000 2.476 150 E HA 0.148 4.498 4.350 -0.001 0.000 0.199 150 E C 0.628 177.209 176.600 -0.033 0.000 1.021 150 E CA 0.495 56.893 56.400 -0.002 0.000 0.907 150 E CB 0.866 30.542 29.700 -0.040 0.000 0.974 150 E HN 0.399 nan 8.360 nan 0.000 0.489 151 G N 1.872 110.652 108.800 -0.033 0.000 2.212 151 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.255 151 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.255 151 G C -0.011 174.839 174.900 -0.083 0.000 1.062 151 G CA 0.338 45.410 45.100 -0.046 0.000 0.815 151 G HN 0.143 nan 8.290 nan 0.000 0.497 152 L N -1.172 119.994 121.223 -0.095 0.000 2.286 152 L HA 0.776 5.115 4.340 -0.001 0.000 0.265 152 L C 0.742 177.546 176.870 -0.109 0.000 1.012 152 L CA -1.391 53.368 54.840 -0.135 0.000 0.818 152 L CB 1.620 43.597 42.059 -0.136 0.000 1.337 152 L HN 0.017 nan 8.230 nan 0.000 0.438 153 L N 0.970 122.131 121.223 -0.102 0.000 2.334 153 L HA 0.475 4.815 4.340 -0.001 0.000 0.275 153 L C -0.524 176.340 176.870 -0.010 0.000 1.036 153 L CA -0.959 53.865 54.840 -0.026 0.000 0.807 153 L CB 2.038 44.135 42.059 0.063 0.000 1.231 153 L HN 0.220 nan 8.230 nan 0.000 0.438 154 V N 4.149 123.975 119.914 -0.146 0.000 2.408 154 V HA 0.229 4.349 4.120 -0.001 0.000 0.267 154 V C 0.407 176.450 176.094 -0.085 0.000 1.047 154 V CA -0.330 61.842 62.300 -0.213 0.000 0.937 154 V CB 1.045 32.499 31.823 -0.615 0.000 0.999 154 V HN 0.468 nan 8.190 nan 0.000 0.472 155 L N 4.383 125.580 121.223 -0.044 0.000 2.418 155 L HA 0.694 5.034 4.340 -0.001 0.000 0.265 155 L C 0.885 177.720 176.870 -0.059 0.000 1.143 155 L CA 0.104 54.896 54.840 -0.080 0.000 0.809 155 L CB 0.888 42.865 42.059 -0.137 0.000 1.124 155 L HN 0.737 nan 8.230 nan 0.000 0.456 156 G N -0.909 107.854 108.800 -0.062 0.000 2.498 156 G HA2 0.484 4.444 3.960 -0.001 0.000 0.312 156 G HA3 0.484 4.444 3.960 -0.001 0.000 0.312 156 G C 0.189 175.057 174.900 -0.053 0.000 1.230 156 G CA -0.162 44.906 45.100 -0.054 0.000 0.968 156 G HN 0.618 nan 8.290 nan 0.000 0.481 157 T N -1.892 112.639 114.554 -0.039 0.000 3.134 157 T HA 0.176 4.526 4.350 -0.001 0.000 0.260 157 T C 0.347 175.053 174.700 0.009 0.000 1.027 157 T CA -0.120 61.982 62.100 0.005 0.000 0.913 157 T CB -0.023 68.873 68.868 0.047 0.000 1.046 157 T HN 0.439 nan 8.240 nan 0.000 0.553 158 D N 2.836 123.173 120.400 -0.104 0.000 2.472 158 D HA 0.111 4.751 4.640 -0.001 0.000 0.237 158 D C 0.380 176.630 176.300 -0.082 0.000 1.141 158 D CA 0.169 54.051 54.000 -0.198 0.000 0.875 158 D CB 0.409 41.002 40.800 -0.346 0.000 1.192 158 D HN 0.657 nan 8.370 nan 0.000 0.450 159 H N 0.408 119.476 119.070 -0.004 0.000 2.966 159 H HA 0.509 5.065 4.556 -0.001 0.000 0.330 159 H C 0.166 175.529 175.328 0.057 0.000 1.292 159 H CA -0.670 55.383 56.048 0.009 0.000 1.127 159 H CB 0.963 30.723 29.762 -0.005 0.000 1.863 159 H HN 0.365 nan 8.280 nan 0.000 0.543 160 A N 0.761 123.709 122.820 0.213 0.000 1.940 160 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 160 A C 2.282 179.995 177.584 0.214 0.000 1.176 160 A CA 2.330 54.473 52.037 0.177 0.000 0.631 160 A CB -1.171 17.918 19.000 0.147 0.000 0.814 160 A HN 0.819 nan 8.150 nan 0.000 0.446 161 A N -0.939 122.108 122.820 0.378 0.000 2.066 161 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 161 A C 1.868 179.623 177.584 0.286 0.000 1.157 161 A CA 1.444 53.712 52.037 0.384 0.000 0.670 161 A CB -0.266 19.028 19.000 0.490 0.000 0.804 161 A HN 0.645 nan 8.150 nan 0.000 0.453 162 E N -0.778 119.421 120.200 -0.001 0.000 2.251 162 E HA 0.157 4.506 4.350 -0.001 0.000 0.194 162 E C 2.259 178.974 176.600 0.192 0.000 0.964 162 E CA 0.506 56.933 56.400 0.044 0.000 0.868 162 E CB -0.050 29.544 29.700 -0.177 0.000 0.828 162 E HN 0.562 nan 8.360 nan 0.000 0.481 163 A N 1.121 124.025 122.820 0.140 0.000 1.855 163 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 163 A C 2.367 180.083 177.584 0.221 0.000 1.191 163 A CA 1.146 53.316 52.037 0.222 0.000 0.613 163 A CB -0.956 18.133 19.000 0.148 0.000 0.829 163 A HN 0.191 nan 8.150 nan 0.000 0.442 164 V N 0.885 120.935 119.914 0.226 0.000 2.453 164 V HA -0.224 3.895 4.120 -0.001 0.000 0.252 164 V C 2.451 178.680 176.094 0.226 0.000 1.068 164 V CA 2.902 65.373 62.300 0.285 0.000 1.070 164 V CB -0.688 31.245 31.823 0.183 0.000 0.664 164 V HN 0.843 nan 8.190 nan 0.000 0.461 165 T N -3.423 111.216 114.554 0.143 0.000 3.069 165 T HA 0.332 4.682 4.350 -0.001 0.000 0.252 165 T C 1.395 176.124 174.700 0.050 0.000 1.053 165 T CA 0.621 62.777 62.100 0.093 0.000 0.964 165 T CB 0.372 69.290 68.868 0.084 0.000 1.005 165 T HN 1.283 nan 8.240 nan 0.000 0.532 166 G N 1.642 110.436 108.800 -0.010 0.000 2.305 166 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.287 166 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.287 166 G C -0.175 174.534 174.900 -0.318 0.000 1.036 166 G CA -0.007 44.909 45.100 -0.307 0.000 0.887 166 G HN 0.644 nan 8.290 nan 0.000 0.505 167 F N 1.680 121.539 119.950 -0.151 0.000 2.499 167 F HA 0.589 5.116 4.527 -0.001 0.000 0.353 167 F C 0.383 176.232 175.800 0.081 0.000 1.196 167 F CA -0.863 57.108 58.000 -0.049 0.000 1.244 167 F CB -0.380 38.651 39.000 0.052 0.000 1.577 167 F HN 0.351 nan 8.300 nan 0.000 0.614 168 F N 0.193 120.076 119.950 -0.112 0.000 2.746 168 F HA 0.391 4.917 4.527 -0.001 0.000 0.311 168 F C -1.277 174.423 175.800 -0.167 0.000 1.135 168 F CA -1.345 56.587 58.000 -0.113 0.000 0.954 168 F CB 0.286 39.254 39.000 -0.054 0.000 1.276 168 F HN -0.237 nan 8.300 nan 0.000 0.440 169 T N 2.046 116.639 114.554 0.065 0.000 2.780 169 T HA 0.216 4.565 4.350 -0.001 0.000 0.294 169 T C -0.241 174.491 174.700 0.054 0.000 0.949 169 T CA -0.502 61.570 62.100 -0.047 0.000 1.074 169 T CB 0.717 69.543 68.868 -0.070 0.000 0.910 169 T HN 0.733 nan 8.240 nan 0.000 0.501 170 K N 3.028 123.365 120.400 -0.105 0.000 2.453 170 K HA -0.021 4.299 4.320 -0.001 0.000 0.280 170 K C -0.240 176.230 176.600 -0.217 0.000 1.045 170 K CA 0.039 56.172 56.287 -0.256 0.000 1.059 170 K CB -0.048 32.226 32.500 -0.377 0.000 0.901 170 K HN 0.654 nan 8.250 nan 0.000 0.475 171 Y N 0.092 120.445 120.300 0.090 0.000 4.753 171 Y HA -0.301 4.248 4.550 -0.001 0.000 0.232 171 Y C 0.831 176.741 175.900 0.017 0.000 1.029 171 Y CA 0.909 59.028 58.100 0.032 0.000 1.996 171 Y CB -2.169 36.293 38.460 0.004 0.000 1.602 171 Y HN 0.820 nan 8.280 nan 0.000 0.621 172 G N 0.372 109.241 108.800 0.115 0.000 2.968 172 G HA2 0.106 4.066 3.960 -0.001 0.000 0.206 172 G HA3 0.106 4.066 3.960 -0.001 0.000 0.206 172 G C 1.046 175.994 174.900 0.081 0.000 2.051 172 G CA 0.403 45.544 45.100 0.068 0.000 0.773 172 G HN 0.322 nan 8.290 nan 0.000 0.741 173 D N 0.699 121.141 120.400 0.070 0.000 2.312 173 D HA 0.010 4.650 4.640 -0.001 0.000 0.211 173 D C 2.137 178.431 176.300 -0.010 0.000 0.964 173 D CA 0.989 55.019 54.000 0.049 0.000 0.877 173 D CB -0.626 40.205 40.800 0.052 0.000 0.924 173 D HN 0.387 nan 8.370 nan 0.000 0.515 174 G N 0.651 109.462 108.800 0.018 0.000 2.598 174 G HA2 0.028 3.987 3.960 -0.001 0.000 0.215 174 G HA3 0.028 3.987 3.960 -0.001 0.000 0.215 174 G C 1.008 175.878 174.900 -0.049 0.000 1.131 174 G CA 0.339 45.324 45.100 -0.192 0.000 0.785 174 G HN 0.435 nan 8.290 nan 0.000 0.539 175 G N 0.103 108.953 108.800 0.083 0.000 2.448 175 G HA2 0.643 4.603 3.960 -0.001 0.000 0.309 175 G HA3 0.643 4.603 3.960 -0.001 0.000 0.309 175 G C -0.300 174.743 174.900 0.238 0.000 1.027 175 G CA 0.608 45.809 45.100 0.168 0.000 1.104 175 G HN 0.597 nan 8.290 nan 0.000 0.428 176 A N 2.430 125.368 122.820 0.197 0.000 2.568 176 A HA 0.707 5.026 4.320 -0.001 0.000 0.291 176 A C 0.192 177.878 177.584 0.169 0.000 1.159 176 A CA -0.526 51.621 52.037 0.183 0.000 0.679 176 A CB 0.954 19.974 19.000 0.034 0.000 1.285 176 A HN 0.341 nan 8.150 nan 0.000 0.428 177 D N -0.642 119.811 120.400 0.088 0.000 2.262 177 D HA 0.216 4.856 4.640 -0.001 0.000 0.212 177 D C 0.506 176.772 176.300 -0.057 0.000 0.964 177 D CA 1.749 55.781 54.000 0.055 0.000 0.875 177 D CB 0.231 41.058 40.800 0.044 0.000 0.996 177 D HN 0.602 nan 8.370 nan 0.000 0.497 178 L N -2.580 118.587 121.223 -0.094 0.000 2.518 178 L HA 0.510 4.850 4.340 -0.001 0.000 0.257 178 L C -1.680 175.168 176.870 -0.036 0.000 0.980 178 L CA -0.976 53.791 54.840 -0.122 0.000 0.837 178 L CB 2.078 43.906 42.059 -0.386 0.000 1.410 178 L HN -0.324 nan 8.230 nan 0.000 0.410 179 L N 2.815 124.066 121.223 0.047 0.000 2.356 179 L HA 0.453 4.792 4.340 -0.001 0.000 0.264 179 L C -1.701 175.193 176.870 0.039 0.000 1.029 179 L CA -1.309 53.533 54.840 0.004 0.000 0.897 179 L CB 1.401 43.426 42.059 -0.057 0.000 1.256 179 L HN 0.532 nan 8.230 nan 0.000 0.444 180 P HA -0.063 nan 4.420 nan 0.000 0.225 180 P C 1.060 178.343 177.300 -0.028 0.000 1.156 180 P CA 0.881 64.023 63.100 0.069 0.000 0.787 180 P CB 0.476 32.177 31.700 0.001 0.000 0.802 181 L N -1.025 120.183 121.223 -0.026 0.000 2.628 181 L HA 0.164 4.504 4.340 -0.001 0.000 0.229 181 L C 0.505 177.379 176.870 0.008 0.000 1.137 181 L CA -0.065 54.772 54.840 -0.006 0.000 0.909 181 L CB -0.926 41.157 42.059 0.041 0.000 1.137 181 L HN -0.185 nan 8.230 nan 0.000 0.470 182 T N 1.017 115.547 114.554 -0.041 0.000 2.908 182 T HA 0.258 4.608 4.350 -0.001 0.000 0.301 182 T C 1.276 175.977 174.700 0.002 0.000 1.019 182 T CA 1.236 63.322 62.100 -0.022 0.000 1.152 182 T CB 1.039 69.855 68.868 -0.087 0.000 0.966 182 T HN 0.635 nan 8.240 nan 0.000 0.540 183 G N 2.573 111.412 108.800 0.065 0.000 2.241 183 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 183 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 183 G C 0.129 175.061 174.900 0.052 0.000 0.998 183 G CA -0.389 44.755 45.100 0.073 0.000 0.621 183 G HN 0.666 nan 8.290 nan 0.000 0.519 184 L N 2.569 123.819 121.223 0.045 0.000 2.349 184 L HA 0.503 4.842 4.340 -0.001 0.000 0.275 184 L C 1.577 178.467 176.870 0.034 0.000 1.115 184 L CA 0.049 54.897 54.840 0.013 0.000 0.820 184 L CB 1.080 43.122 42.059 -0.029 0.000 1.135 184 L HN 0.434 nan 8.230 nan 0.000 0.445 185 T N -1.021 113.535 114.554 0.004 0.000 2.788 185 T HA 0.156 4.506 4.350 -0.001 0.000 0.280 185 T C 0.948 175.590 174.700 -0.097 0.000 0.984 185 T CA -0.724 61.387 62.100 0.018 0.000 0.972 185 T CB 1.476 70.362 68.868 0.029 0.000 1.039 185 T HN 0.469 nan 8.240 nan 0.000 0.530 186 K N 0.543 120.882 120.400 -0.101 0.000 2.032 186 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 186 K C 2.632 179.114 176.600 -0.196 0.000 1.048 186 K CA 1.896 58.023 56.287 -0.266 0.000 0.927 186 K CB -0.399 31.908 32.500 -0.322 0.000 0.712 186 K HN 0.774 nan 8.250 nan 0.000 0.441 187 R N 0.090 120.525 120.500 -0.107 0.000 2.096 187 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 187 R C 2.126 178.356 176.300 -0.118 0.000 1.127 187 R CA 1.744 57.784 56.100 -0.099 0.000 0.968 187 R CB -0.612 29.656 30.300 -0.053 0.000 0.861 187 R HN 0.233 nan 8.270 nan 0.000 0.440 188 Q N 0.508 120.248 119.800 -0.099 0.000 2.226 188 Q HA -0.045 4.294 4.340 -0.001 0.000 0.204 188 Q C 2.239 178.164 176.000 -0.124 0.000 0.975 188 Q CA 1.427 57.172 55.803 -0.096 0.000 0.866 188 Q CB -0.105 28.593 28.738 -0.067 0.000 0.915 188 Q HN 0.676 nan 8.270 nan 0.000 0.440 189 G N 0.809 109.513 108.800 -0.160 0.000 2.394 189 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.215 189 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.215 189 G C 1.346 176.134 174.900 -0.187 0.000 1.165 189 G CA 0.507 45.501 45.100 -0.177 0.000 0.784 189 G HN 0.201 nan 8.290 nan 0.000 0.535 190 R N -0.079 120.288 120.500 -0.221 0.000 2.096 190 R HA -0.070 4.270 4.340 -0.001 0.000 0.235 190 R C 2.503 178.586 176.300 -0.362 0.000 1.127 190 R CA 1.814 57.717 56.100 -0.329 0.000 0.968 190 R CB -0.522 29.596 30.300 -0.303 0.000 0.861 190 R HN 0.291 nan 8.270 nan 0.000 0.440 191 T N 1.353 115.764 114.554 -0.239 0.000 2.788 191 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 191 T C 1.592 176.198 174.700 -0.156 0.000 1.044 191 T CA 1.051 63.037 62.100 -0.190 0.000 1.139 191 T CB -0.081 68.711 68.868 -0.128 0.000 0.867 191 T HN 0.079 nan 8.240 nan 0.000 0.454 192 L N 0.395 121.539 121.223 -0.133 0.000 2.072 192 L HA 0.122 4.461 4.340 -0.001 0.000 0.205 192 L C 2.278 179.104 176.870 -0.074 0.000 1.079 192 L CA 1.270 56.059 54.840 -0.084 0.000 0.752 192 L CB -0.741 41.279 42.059 -0.065 0.000 0.906 192 L HN 0.250 nan 8.230 nan 0.000 0.436 193 L N -1.070 120.080 121.223 -0.121 0.000 2.083 193 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 193 L C 2.507 179.296 176.870 -0.135 0.000 1.083 193 L CA 1.245 56.022 54.840 -0.106 0.000 0.752 193 L CB -0.377 41.606 42.059 -0.127 0.000 0.899 193 L HN 0.216 nan 8.230 nan 0.000 0.433 194 K N -0.484 119.772 120.400 -0.240 0.000 2.057 194 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 194 K C 2.105 178.662 176.600 -0.071 0.000 1.049 194 K CA 1.051 57.232 56.287 -0.177 0.000 0.931 194 K CB 0.005 32.362 32.500 -0.239 0.000 0.714 194 K HN 0.166 nan 8.250 nan 0.000 0.440 195 E N 0.715 120.877 120.200 -0.063 0.000 2.153 195 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 195 E C 1.812 178.426 176.600 0.024 0.000 0.988 195 E CA 1.024 57.411 56.400 -0.020 0.000 0.811 195 E CB 0.017 29.703 29.700 -0.024 0.000 0.746 195 E HN 0.333 nan 8.360 nan 0.000 0.466 196 L N -0.607 120.651 121.223 0.059 0.000 2.554 196 L HA 0.090 4.430 4.340 -0.001 0.000 0.226 196 L C 1.164 178.170 176.870 0.227 0.000 1.137 196 L CA 0.450 55.385 54.840 0.157 0.000 0.863 196 L CB -0.044 42.179 42.059 0.274 0.000 0.985 196 L HN 0.184 nan 8.230 nan 0.000 0.451 197 G N 0.563 109.431 108.800 0.114 0.000 2.204 197 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.244 197 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.244 197 G C 0.304 175.195 174.900 -0.014 0.000 1.062 197 G CA 0.007 45.163 45.100 0.093 0.000 0.798 197 G HN 0.472 nan 8.290 nan 0.000 0.496 198 A N -0.100 122.553 122.820 -0.278 0.000 2.366 198 A HA 0.730 5.049 4.320 -0.001 0.000 0.249 198 A C -1.411 175.991 177.584 -0.305 0.000 1.084 198 A CA -0.872 50.682 52.037 -0.804 0.000 0.794 198 A CB 0.261 18.762 19.000 -0.832 0.000 1.034 198 A HN 0.210 nan 8.150 nan 0.000 0.491 199 P HA 0.142 nan 4.420 nan 0.000 0.271 199 P C 0.338 177.446 177.300 -0.320 0.000 1.220 199 P CA 0.045 63.023 63.100 -0.205 0.000 0.768 199 P CB 0.600 32.201 31.700 -0.166 0.000 0.848 200 E N 2.849 122.838 120.200 -0.351 0.000 2.209 200 E HA -0.288 4.061 4.350 -0.001 0.000 0.196 200 E C 1.602 177.730 176.600 -0.786 0.000 0.993 200 E CA 0.670 56.597 56.400 -0.788 0.000 0.819 200 E CB -0.341 29.129 29.700 -0.384 0.000 0.745 200 E HN 0.126 nan 8.360 nan 0.000 0.477 201 R N 1.676 121.930 120.500 -0.410 0.000 2.127 201 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 201 R C 1.980 178.109 176.300 -0.285 0.000 1.134 201 R CA 1.363 57.295 56.100 -0.280 0.000 0.975 201 R CB -0.613 29.590 30.300 -0.161 0.000 0.865 201 R HN 0.380 nan 8.270 nan 0.000 0.447 202 L N -0.179 120.852 121.223 -0.320 0.000 2.291 202 L HA -0.061 4.278 4.340 -0.001 0.000 0.214 202 L C 1.167 177.953 176.870 -0.139 0.000 1.120 202 L CA 0.976 55.704 54.840 -0.188 0.000 0.799 202 L CB -0.334 41.648 42.059 -0.129 0.000 0.925 202 L HN 0.309 nan 8.230 nan 0.000 0.446 203 Y N -3.949 116.293 120.300 -0.096 0.000 2.557 203 Y HA 0.374 4.923 4.550 -0.001 0.000 0.247 203 Y C 1.541 177.396 175.900 -0.075 0.000 1.164 203 Y CA -0.475 57.568 58.100 -0.095 0.000 1.218 203 Y CB -0.595 37.798 38.460 -0.111 0.000 1.210 203 Y HN -0.116 nan 8.280 nan 0.000 0.529 204 L N 1.212 122.281 121.223 -0.256 0.000 2.354 204 L HA 0.109 4.448 4.340 -0.001 0.000 0.212 204 L C 1.186 178.022 176.870 -0.056 0.000 1.091 204 L CA 0.062 54.837 54.840 -0.107 0.000 0.828 204 L CB -0.017 41.938 42.059 -0.173 0.000 0.973 204 L HN 0.165 nan 8.230 nan 0.000 0.461 205 K N 0.506 120.864 120.400 -0.070 0.000 2.234 205 K HA 0.054 4.374 4.320 -0.001 0.000 0.251 205 K C -0.079 176.520 176.600 -0.002 0.000 1.011 205 K CA -0.376 55.892 56.287 -0.031 0.000 0.889 205 K CB 0.602 33.084 32.500 -0.030 0.000 1.011 205 K HN -0.162 nan 8.250 nan 0.000 0.505 206 E N 1.439 121.649 120.200 0.017 0.000 2.283 206 E HA 0.208 4.558 4.350 -0.001 0.000 0.278 206 E C -2.175 174.456 176.600 0.051 0.000 1.027 206 E CA -1.976 54.449 56.400 0.042 0.000 0.843 206 E CB 1.099 30.830 29.700 0.052 0.000 1.062 206 E HN 0.413 nan 8.360 nan 0.000 0.401 207 P HA 0.061 nan 4.420 nan 0.000 0.268 207 P C -0.584 176.792 177.300 0.126 0.000 1.204 207 P CA 0.244 63.385 63.100 0.069 0.000 0.768 207 P CB 0.694 32.420 31.700 0.043 0.000 0.842 208 T N 0.639 115.275 114.554 0.136 0.000 2.982 208 T HA 0.541 4.891 4.350 -0.001 0.000 0.321 208 T C 0.517 175.330 174.700 0.187 0.000 1.229 208 T CA -0.153 62.047 62.100 0.166 0.000 1.044 208 T CB 0.953 69.891 68.868 0.118 0.000 1.184 208 T HN 0.159 nan 8.240 nan 0.000 0.477 209 A N 2.880 125.843 122.820 0.237 0.000 2.072 209 A HA 0.309 4.629 4.320 -0.001 0.000 0.216 209 A C 1.001 178.645 177.584 0.099 0.000 1.156 209 A CA 1.305 53.451 52.037 0.182 0.000 0.701 209 A CB -0.657 18.443 19.000 0.168 0.000 0.816 209 A HN 1.165 nan 8.150 nan 0.000 0.458 210 D N -1.464 118.993 120.400 0.095 0.000 2.697 210 D HA -0.154 4.486 4.640 -0.001 0.000 0.235 210 D C 0.273 176.589 176.300 0.028 0.000 1.167 210 D CA 0.743 54.782 54.000 0.065 0.000 0.656 210 D CB -1.497 39.345 40.800 0.069 0.000 1.025 210 D HN 0.447 nan 8.370 nan 0.000 0.419 211 L N -0.575 120.647 121.223 -0.002 0.000 2.590 211 L HA 0.232 4.571 4.340 -0.001 0.000 0.227 211 L C 1.095 177.919 176.870 -0.077 0.000 1.099 211 L CA -0.129 54.673 54.840 -0.064 0.000 0.872 211 L CB 0.097 42.088 42.059 -0.113 0.000 1.088 211 L HN 0.140 nan 8.230 nan 0.000 0.479 212 L N -0.006 121.202 121.223 -0.025 0.000 2.334 212 L HA 0.195 4.535 4.340 -0.001 0.000 0.277 212 L C 0.656 177.529 176.870 0.005 0.000 1.075 212 L CA -0.386 54.446 54.840 -0.012 0.000 0.804 212 L CB 1.059 43.133 42.059 0.025 0.000 1.174 212 L HN -0.041 nan 8.230 nan 0.000 0.438 213 D N 0.351 120.755 120.400 0.006 0.000 2.240 213 D HA -0.064 4.576 4.640 -0.001 0.000 0.206 213 D C 1.603 177.925 176.300 0.037 0.000 0.963 213 D CA 0.985 55.003 54.000 0.031 0.000 0.863 213 D CB 0.452 41.275 40.800 0.038 0.000 0.973 213 D HN 0.586 nan 8.370 nan 0.000 0.501 214 E N 0.403 120.623 120.200 0.034 0.000 2.216 214 E HA -0.002 4.347 4.350 -0.001 0.000 0.192 214 E C 0.289 176.911 176.600 0.037 0.000 0.988 214 E CA 0.732 57.154 56.400 0.036 0.000 0.834 214 E CB 0.339 30.060 29.700 0.036 0.000 0.772 214 E HN 0.059 nan 8.360 nan 0.000 0.479 215 K N 1.182 121.606 120.400 0.040 0.000 3.029 215 K HA 0.220 4.540 4.320 -0.001 0.000 0.169 215 K C -2.715 173.913 176.600 0.046 0.000 1.090 215 K CA -1.491 54.822 56.287 0.043 0.000 0.883 215 K CB 1.572 34.100 32.500 0.048 0.000 1.080 215 K HN -0.042 nan 8.250 nan 0.000 0.613 216 P HA -0.075 nan 4.420 nan 0.000 0.268 216 P C -0.202 177.129 177.300 0.051 0.000 1.208 216 P CA 0.301 63.430 63.100 0.047 0.000 0.777 216 P CB 0.573 32.301 31.700 0.048 0.000 0.875 217 Q N -2.147 117.687 119.800 0.057 0.000 2.461 217 Q HA -0.273 4.066 4.340 -0.001 0.000 0.273 217 Q C 0.161 176.203 176.000 0.070 0.000 1.163 217 Q CA 0.973 56.813 55.803 0.063 0.000 0.929 217 Q CB -1.897 26.873 28.738 0.053 0.000 1.334 217 Q HN 0.677 nan 8.270 nan 0.000 0.499 218 Q N 1.566 121.413 119.800 0.078 0.000 2.311 218 Q HA 0.221 4.561 4.340 -0.001 0.000 0.272 218 Q C 0.137 176.205 176.000 0.113 0.000 1.012 218 Q CA 0.403 56.258 55.803 0.087 0.000 0.891 218 Q CB 0.720 29.512 28.738 0.090 0.000 1.201 218 Q HN 0.345 nan 8.270 nan 0.000 0.391 219 S N 3.338 119.097 115.700 0.098 0.000 2.576 219 S HA 0.032 4.502 4.470 -0.001 0.000 0.276 219 S C 0.369 175.042 174.600 0.121 0.000 1.339 219 S CA -0.465 57.799 58.200 0.107 0.000 1.039 219 S CB 0.927 64.174 63.200 0.077 0.000 0.902 219 S HN 0.665 nan 8.310 nan 0.000 0.516 220 D N 2.222 122.695 120.400 0.121 0.000 2.104 220 D HA -0.131 4.509 4.640 -0.001 0.000 0.194 220 D C 1.781 178.036 176.300 -0.075 0.000 0.994 220 D CA 1.818 55.827 54.000 0.015 0.000 0.830 220 D CB -0.390 40.286 40.800 -0.207 0.000 0.959 220 D HN 0.847 nan 8.370 nan 0.000 0.452 221 E N -0.086 120.066 120.200 -0.079 0.000 2.171 221 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 221 E C 1.930 178.502 176.600 -0.045 0.000 0.997 221 E CA 1.264 57.597 56.400 -0.112 0.000 0.810 221 E CB -0.095 29.563 29.700 -0.069 0.000 0.738 221 E HN 0.257 nan 8.360 nan 0.000 0.467 222 T N 0.694 115.254 114.554 0.009 0.000 2.701 222 T HA -0.182 4.168 4.350 -0.001 0.000 0.263 222 T C 1.830 176.555 174.700 0.042 0.000 1.040 222 T CA 1.360 63.476 62.100 0.027 0.000 1.147 222 T CB -0.162 68.734 68.868 0.047 0.000 0.865 222 T HN 0.275 nan 8.240 nan 0.000 0.426 223 E N 0.637 120.892 120.200 0.091 0.000 2.051 223 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 223 E C 2.147 178.805 176.600 0.098 0.000 0.991 223 E CA 1.036 57.517 56.400 0.135 0.000 0.799 223 E CB -0.204 29.669 29.700 0.288 0.000 0.748 223 E HN 0.425 nan 8.360 nan 0.000 0.449 224 L N -0.811 120.446 121.223 0.056 0.000 2.093 224 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 224 L C 1.994 178.838 176.870 -0.044 0.000 1.085 224 L CA 0.893 55.725 54.840 -0.013 0.000 0.755 224 L CB -0.289 41.679 42.059 -0.150 0.000 0.904 224 L HN 0.532 nan 8.230 nan 0.000 0.435 225 G N 0.046 108.815 108.800 -0.052 0.000 2.176 225 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.253 225 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.253 225 G C 0.201 175.057 174.900 -0.072 0.000 0.979 225 G CA 0.226 45.297 45.100 -0.049 0.000 0.641 225 G HN 0.283 nan 8.290 nan 0.000 0.530 226 I N 0.586 121.087 120.570 -0.115 0.000 2.865 226 I HA 0.563 4.732 4.170 -0.001 0.000 0.302 226 I C 0.444 176.451 176.117 -0.183 0.000 1.140 226 I CA -0.611 60.611 61.300 -0.130 0.000 1.021 226 I CB 2.263 40.171 38.000 -0.152 0.000 1.233 226 I HN 0.271 nan 8.210 nan 0.000 0.427 227 S N 2.095 117.712 115.700 -0.138 0.000 2.654 227 S HA 0.373 4.842 4.470 -0.001 0.000 0.283 227 S C 0.547 175.058 174.600 -0.149 0.000 1.180 227 S CA -0.354 57.768 58.200 -0.131 0.000 1.021 227 S CB 1.064 64.244 63.200 -0.034 0.000 1.018 227 S HN 0.530 nan 8.310 nan 0.000 0.532 228 Y N 0.733 121.013 120.300 -0.033 0.000 2.403 228 Y HA -0.069 4.480 4.550 -0.001 0.000 0.291 228 Y C 2.117 178.011 175.900 -0.010 0.000 1.143 228 Y CA 1.411 59.496 58.100 -0.026 0.000 1.257 228 Y CB -0.299 38.144 38.460 -0.028 0.000 0.984 228 Y HN 0.696 nan 8.280 nan 0.000 0.550 229 D N -0.270 120.203 120.400 0.120 0.000 2.183 229 D HA -0.116 4.524 4.640 -0.001 0.000 0.203 229 D C 1.669 178.001 176.300 0.054 0.000 0.969 229 D CA 1.034 55.080 54.000 0.076 0.000 0.842 229 D CB 0.061 40.892 40.800 0.052 0.000 0.957 229 D HN 0.512 nan 8.370 nan 0.000 0.484 230 E N 0.220 120.437 120.200 0.029 0.000 2.112 230 E HA -0.034 4.316 4.350 -0.001 0.000 0.190 230 E C 2.296 178.925 176.600 0.048 0.000 0.979 230 E CA 0.246 56.661 56.400 0.025 0.000 0.814 230 E CB 0.203 29.897 29.700 -0.010 0.000 0.762 230 E HN 0.262 nan 8.360 nan 0.000 0.460 231 I N 1.734 122.320 120.570 0.027 0.000 2.179 231 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 231 I C 1.703 177.899 176.117 0.132 0.000 1.088 231 I CA 1.106 62.439 61.300 0.056 0.000 1.357 231 I CB -0.176 37.834 38.000 0.016 0.000 1.051 231 I HN 0.047 nan 8.210 nan 0.000 0.409 232 D N 0.672 121.147 120.400 0.126 0.000 2.144 232 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 232 D C 1.747 178.093 176.300 0.078 0.000 0.978 232 D CA 1.134 55.196 54.000 0.103 0.000 0.833 232 D CB -0.357 40.490 40.800 0.078 0.000 0.961 232 D HN 0.304 nan 8.370 nan 0.000 0.470 233 D N -0.441 120.005 120.400 0.076 0.000 2.144 233 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 233 D C 1.885 178.219 176.300 0.057 0.000 0.978 233 D CA 0.536 54.568 54.000 0.053 0.000 0.833 233 D CB -0.383 40.446 40.800 0.048 0.000 0.961 233 D HN 0.280 nan 8.370 nan 0.000 0.470 234 Y N 1.513 121.805 120.300 -0.014 0.000 2.089 234 Y HA -0.179 4.370 4.550 -0.001 0.000 0.282 234 Y C 2.271 178.152 175.900 -0.032 0.000 1.139 234 Y CA 1.466 59.549 58.100 -0.027 0.000 1.123 234 Y CB -0.435 38.005 38.460 -0.033 0.000 0.980 234 Y HN -0.112 nan 8.280 nan 0.000 0.493 235 L N 0.034 121.327 121.223 0.116 0.000 2.042 235 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 235 L C 2.064 178.909 176.870 -0.042 0.000 1.076 235 L CA 1.907 56.768 54.840 0.035 0.000 0.749 235 L CB -0.634 41.484 42.059 0.098 0.000 0.893 235 L HN 0.301 nan 8.230 nan 0.000 0.432 236 E N -0.236 119.951 120.200 -0.022 0.000 2.516 236 E HA -0.038 4.311 4.350 -0.001 0.000 0.199 236 E C 1.263 177.822 176.600 -0.069 0.000 1.069 236 E CA 0.463 56.841 56.400 -0.037 0.000 0.876 236 E CB -0.027 29.663 29.700 -0.017 0.000 0.843 236 E HN 0.605 nan 8.360 nan 0.000 0.530 237 G N 1.821 110.548 108.800 -0.122 0.000 2.136 237 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.242 237 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.242 237 G C -0.054 174.783 174.900 -0.105 0.000 0.989 237 G CA 0.040 45.056 45.100 -0.140 0.000 0.682 237 G HN 0.175 nan 8.290 nan 0.000 0.522 238 K N 0.502 120.855 120.400 -0.079 0.000 2.144 238 K HA 0.379 4.699 4.320 -0.001 0.000 0.270 238 K C 0.127 176.701 176.600 -0.044 0.000 1.005 238 K CA -0.655 55.604 56.287 -0.047 0.000 0.932 238 K CB 1.154 33.642 32.500 -0.020 0.000 1.021 238 K HN 0.125 nan 8.250 nan 0.000 0.462 239 E N 2.702 122.885 120.200 -0.029 0.000 2.292 239 E HA 0.030 4.380 4.350 -0.001 0.000 0.265 239 E C -0.059 176.546 176.600 0.008 0.000 1.093 239 E CA 0.041 56.431 56.400 -0.016 0.000 0.922 239 E CB 0.601 30.294 29.700 -0.013 0.000 1.001 239 E HN 0.372 nan 8.360 nan 0.000 0.444 240 V N 0.379 120.312 119.914 0.032 0.000 3.234 240 V HA 0.549 4.668 4.120 -0.001 0.000 0.317 240 V C 0.379 176.501 176.094 0.045 0.000 1.147 240 V CA -1.123 61.208 62.300 0.051 0.000 1.037 240 V CB 1.517 33.401 31.823 0.101 0.000 1.148 240 V HN 0.566 nan 8.190 nan 0.000 0.455 241 S N 0.394 116.116 115.700 0.036 0.000 2.592 241 S HA 0.538 5.007 4.470 -0.001 0.000 0.271 241 S C 1.352 175.970 174.600 0.030 0.000 1.326 241 S CA 0.001 58.215 58.200 0.025 0.000 1.024 241 S CB 1.067 64.275 63.200 0.013 0.000 0.921 241 S HN 1.796 nan 8.310 nan 0.000 0.527 242 A N 2.562 125.395 122.820 0.022 0.000 1.958 242 A HA -0.223 4.096 4.320 -0.001 0.000 0.221 242 A C 2.212 179.802 177.584 0.010 0.000 1.178 242 A CA 1.985 54.035 52.037 0.021 0.000 0.642 242 A CB -0.892 18.117 19.000 0.014 0.000 0.816 242 A HN 0.953 nan 8.150 nan 0.000 0.453 243 K N -0.107 120.294 120.400 0.002 0.000 2.283 243 K HA -0.043 4.277 4.320 -0.001 0.000 0.202 243 K C 1.608 178.191 176.600 -0.028 0.000 1.048 243 K CA 1.686 57.966 56.287 -0.012 0.000 0.948 243 K CB -0.615 31.878 32.500 -0.011 0.000 0.742 243 K HN 0.305 nan 8.250 nan 0.000 0.458 244 V N 2.275 122.176 119.914 -0.022 0.000 2.379 244 V HA -0.204 3.915 4.120 -0.001 0.000 0.243 244 V C 2.806 178.829 176.094 -0.118 0.000 1.035 244 V CA 1.807 64.075 62.300 -0.054 0.000 1.035 244 V CB -0.284 31.535 31.823 -0.007 0.000 0.673 244 V HN 0.608 nan 8.190 nan 0.000 0.457 245 S N 1.064 116.743 115.700 -0.034 0.000 2.359 245 S HA -0.322 4.147 4.470 -0.001 0.000 0.224 245 S C 1.954 176.500 174.600 -0.091 0.000 1.035 245 S CA 2.041 60.222 58.200 -0.031 0.000 1.018 245 S CB -0.572 62.740 63.200 0.188 0.000 0.876 245 S HN 0.648 nan 8.310 nan 0.000 0.448 246 E N 2.805 122.981 120.200 -0.040 0.000 2.049 246 E HA -0.124 4.226 4.350 -0.001 0.000 0.198 246 E C 2.084 178.646 176.600 -0.065 0.000 1.007 246 E CA 1.929 58.307 56.400 -0.036 0.000 0.809 246 E CB -1.148 28.542 29.700 -0.017 0.000 0.749 246 E HN 0.609 nan 8.360 nan 0.000 0.450 247 A N 0.527 123.297 122.820 -0.083 0.000 1.933 247 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 247 A C 2.469 179.982 177.584 -0.118 0.000 1.175 247 A CA 1.481 53.467 52.037 -0.085 0.000 0.628 247 A CB -0.752 18.198 19.000 -0.083 0.000 0.814 247 A HN 0.382 nan 8.150 nan 0.000 0.444 248 L N -0.865 120.226 121.223 -0.221 0.000 2.027 248 L HA -0.186 4.153 4.340 -0.001 0.000 0.206 248 L C 2.638 179.391 176.870 -0.195 0.000 1.074 248 L CA 1.718 56.376 54.840 -0.304 0.000 0.745 248 L CB -0.478 41.149 42.059 -0.720 0.000 0.898 248 L HN 0.488 nan 8.230 nan 0.000 0.433 249 E N -0.242 119.846 120.200 -0.187 0.000 2.150 249 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 249 E C 2.036 178.666 176.600 0.050 0.000 0.985 249 E CA 1.060 57.436 56.400 -0.040 0.000 0.814 249 E CB 0.037 29.733 29.700 -0.008 0.000 0.752 249 E HN 0.315 nan 8.360 nan 0.000 0.466 250 K N 1.377 121.784 120.400 0.012 0.000 2.025 250 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 250 K C 2.236 178.864 176.600 0.046 0.000 1.049 250 K CA 1.233 57.539 56.287 0.030 0.000 0.933 250 K CB 0.028 32.531 32.500 0.005 0.000 0.714 250 K HN -0.114 nan 8.250 nan 0.000 0.438 251 R N -0.817 119.701 120.500 0.030 0.000 2.092 251 R HA -0.173 4.167 4.340 -0.001 0.000 0.231 251 R C 2.237 178.584 176.300 0.077 0.000 1.119 251 R CA 1.578 57.699 56.100 0.035 0.000 0.970 251 R CB -0.399 29.907 30.300 0.009 0.000 0.864 251 R HN 0.355 nan 8.270 nan 0.000 0.440 252 Y N 0.693 120.972 120.300 -0.035 0.000 2.163 252 Y HA -0.230 4.319 4.550 -0.001 0.000 0.288 252 Y C 2.584 178.486 175.900 0.004 0.000 1.136 252 Y CA 2.003 60.092 58.100 -0.020 0.000 1.147 252 Y CB -0.356 38.098 38.460 -0.009 0.000 0.987 252 Y HN 0.211 nan 8.280 nan 0.000 0.509 253 S N -0.084 115.707 115.700 0.152 0.000 2.399 253 S HA -0.223 4.247 4.470 -0.001 0.000 0.231 253 S C 1.881 176.513 174.600 0.053 0.000 1.022 253 S CA 1.509 59.760 58.200 0.085 0.000 0.983 253 S CB -0.649 62.635 63.200 0.141 0.000 0.803 253 S HN 0.581 nan 8.310 nan 0.000 0.480 254 M N 1.748 121.378 119.600 0.050 0.000 2.476 254 M HA 0.006 4.486 4.480 -0.001 0.000 0.262 254 M C 1.632 177.975 176.300 0.071 0.000 1.079 254 M CA 1.443 56.784 55.300 0.068 0.000 1.104 254 M CB -0.577 32.053 32.600 0.050 0.000 1.409 254 M HN 0.673 nan 8.290 nan 0.000 0.467 255 T N -4.129 110.388 114.554 -0.062 0.000 3.129 255 T HA 0.124 4.473 4.350 -0.001 0.000 0.267 255 T C 1.116 175.594 174.700 -0.369 0.000 1.018 255 T CA -0.096 61.862 62.100 -0.238 0.000 0.903 255 T CB 0.193 68.891 68.868 -0.282 0.000 1.067 255 T HN 0.112 nan 8.240 nan 0.000 0.549 256 E N 2.886 122.939 120.200 -0.245 0.000 2.171 256 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 256 E C 2.008 178.343 176.600 -0.443 0.000 0.997 256 E CA 1.801 57.981 56.400 -0.367 0.000 0.810 256 E CB -0.554 29.023 29.700 -0.204 0.000 0.738 256 E HN 0.852 nan 8.360 nan 0.000 0.467 257 H N 0.012 118.965 119.070 -0.195 0.000 2.456 257 H HA -0.021 4.535 4.556 -0.001 0.000 0.296 257 H C 1.323 176.553 175.328 -0.163 0.000 1.079 257 H CA 1.382 57.361 56.048 -0.115 0.000 1.322 257 H CB -0.080 29.771 29.762 0.148 0.000 1.388 257 H HN 0.146 nan 8.280 nan 0.000 0.538 258 K N 0.635 120.587 120.400 -0.747 0.000 2.366 258 K HA 0.051 4.370 4.320 -0.001 0.000 0.198 258 K C 1.688 178.191 176.600 -0.162 0.000 1.044 258 K CA 0.267 56.253 56.287 -0.501 0.000 0.973 258 K CB 0.304 32.369 32.500 -0.725 0.000 0.767 258 K HN 0.301 nan 8.250 nan 0.000 0.475 259 R N 0.166 120.519 120.500 -0.244 0.000 2.432 259 R HA 0.122 4.461 4.340 -0.001 0.000 0.260 259 R C 0.156 176.319 176.300 -0.228 0.000 0.935 259 R CA 0.069 56.069 56.100 -0.167 0.000 1.080 259 R CB 0.624 30.800 30.300 -0.208 0.000 1.155 259 R HN 0.060 nan 8.270 nan 0.000 0.531 260 Q N 0.256 119.881 119.800 -0.292 0.000 2.496 260 Q HA 0.298 4.638 4.340 -0.001 0.000 0.286 260 Q C -0.126 175.855 176.000 -0.032 0.000 1.103 260 Q CA -0.799 54.839 55.803 -0.275 0.000 0.813 260 Q CB 2.165 30.478 28.738 -0.708 0.000 1.444 260 Q HN -0.029 nan 8.270 nan 0.000 0.443 261 V N -1.463 118.496 119.914 0.075 0.000 3.185 261 V HA 0.351 4.471 4.120 -0.001 0.000 0.305 261 V C -2.189 174.055 176.094 0.251 0.000 1.090 261 V CA -1.615 60.785 62.300 0.166 0.000 1.107 261 V CB -0.775 31.143 31.823 0.158 0.000 1.061 261 V HN 0.572 nan 8.190 nan 0.000 0.480 262 P HA 0.227 nan 4.420 nan 0.000 0.264 262 P C -0.164 177.307 177.300 0.285 0.000 1.183 262 P CA 0.519 63.775 63.100 0.260 0.000 0.763 262 P CB 0.068 31.879 31.700 0.186 0.000 0.807 263 A N 2.879 125.864 122.820 0.276 0.000 2.462 263 A HA 0.474 4.794 4.320 -0.001 0.000 0.243 263 A C 0.638 178.240 177.584 0.030 0.000 1.076 263 A CA 0.294 52.426 52.037 0.159 0.000 0.773 263 A CB -0.255 18.620 19.000 -0.207 0.000 1.010 263 A HN 0.597 nan 8.150 nan 0.000 0.493 264 S N 2.128 117.902 115.700 0.124 0.000 2.671 264 S HA 0.488 4.957 4.470 -0.001 0.000 0.299 264 S C 0.921 175.608 174.600 0.145 0.000 1.116 264 S CA -0.100 58.172 58.200 0.121 0.000 0.912 264 S CB 1.114 64.476 63.200 0.270 0.000 1.130 264 S HN 1.101 nan 8.310 nan 0.000 0.501 265 M N -0.327 119.253 119.600 -0.035 0.000 2.460 265 M HA 0.143 4.623 4.480 -0.001 0.000 0.263 265 M C 0.158 176.346 176.300 -0.186 0.000 1.071 265 M CA 1.560 56.812 55.300 -0.080 0.000 1.096 265 M CB -0.950 31.459 32.600 -0.319 0.000 1.408 265 M HN 0.560 nan 8.290 nan 0.000 0.463 266 F N 1.175 121.216 119.950 0.151 0.000 2.789 266 F HA 0.206 4.733 4.527 -0.001 0.000 0.300 266 F C 0.376 176.226 175.800 0.084 0.000 1.132 266 F CA -0.173 57.884 58.000 0.095 0.000 1.404 266 F CB -0.308 38.742 39.000 0.084 0.000 1.114 266 F HN 0.127 nan 8.300 nan 0.000 0.584 267 D N 0.378 120.935 120.400 0.261 0.000 2.210 267 D HA 0.084 4.724 4.640 -0.001 0.000 0.249 267 D C 0.563 176.740 176.300 -0.205 0.000 1.062 267 D CA -0.017 54.075 54.000 0.154 0.000 0.891 267 D CB 1.396 42.355 40.800 0.265 0.000 1.186 267 D HN 0.085 nan 8.370 nan 0.000 0.432 268 D N 1.036 121.316 120.400 -0.199 0.000 2.338 268 D HA -0.045 4.595 4.640 -0.001 0.000 0.208 268 D C 2.141 178.212 176.300 -0.382 0.000 0.997 268 D CA 0.097 53.881 54.000 -0.360 0.000 0.880 268 D CB 0.144 40.863 40.800 -0.134 0.000 0.980 268 D HN 0.658 nan 8.370 nan 0.000 0.509 269 W N 2.091 123.351 121.300 -0.067 0.000 2.321 269 W HA -0.173 4.486 4.660 -0.001 0.000 0.285 269 W C 1.509 178.065 176.519 0.062 0.000 1.213 269 W CA 0.631 57.987 57.345 0.019 0.000 1.205 269 W CB -1.357 28.158 29.460 0.091 0.000 1.134 269 W HN 0.169 nan 8.180 nan 0.000 0.549 270 W N 2.233 123.097 121.300 -0.728 0.000 3.003 270 W HA 0.271 4.931 4.660 -0.001 0.000 0.257 270 W C 0.393 176.767 176.519 -0.242 0.000 1.308 270 W CA -0.096 56.884 57.345 -0.608 0.000 1.529 270 W CB -0.897 27.892 29.460 -1.118 0.000 1.115 270 W HN -0.220 nan 8.180 nan 0.000 0.659 271 K N 0.000 120.036 120.400 -0.606 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 271 K CA 0.000 55.997 56.287 -0.483 0.000 0.838 271 K CB 0.000 32.058 32.500 -0.736 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543