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 2idj_1_C DATA FIRST_RESID 2 DATA SEQUENCE DSVYRTRSLG VAAEGIPDQY ADGEAARVWQ LYIGDTRSRT AEYKAWLLGL DATA SEQUENCE LRQHGCHRVL DVACGTGVDS IMLVEEGFSV TSVDASDKML KYALKERWNR DATA SEQUENCE RKEPAFDKWV IEEANWLTLD KDVPAGDGFD AVICLGNSFA HLPDSKGDQS DATA SEQUENCE EHRLALKNIA SMVRPGGLLV IDHRNYDYIL STGCAPPGKN IYYKSDLTKD DATA SEQUENCE ITTSVLTVNN KAHMVTLDYT VQXXXXXXXX XXXFSKFRLS YYPHCLASFT DATA SEQUENCE ELVQEAFGGR CQHSVLGDFK PYRPGQAYVP CYFIHVLKKT G 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 3 S N -1.107 114.593 115.700 0.000 0.000 2.721 3 S HA 0.785 5.254 4.470 -0.001 0.000 0.296 3 S C -0.326 174.275 174.600 0.002 0.000 1.093 3 S CA -0.497 57.703 58.200 0.001 0.000 0.959 3 S CB 1.594 64.794 63.200 0.000 0.000 1.301 3 S HN 0.299 nan 8.310 nan 0.000 0.550 4 V N -1.272 118.644 119.914 0.003 0.000 2.444 4 V HA 0.845 4.964 4.120 -0.001 0.000 0.294 4 V C -0.410 175.687 176.094 0.004 0.000 1.022 4 V CA -0.958 61.344 62.300 0.004 0.000 0.850 4 V CB -0.092 31.736 31.823 0.008 0.000 0.992 4 V HN 0.922 nan 8.190 nan 0.000 0.426 5 Y N 3.425 123.727 120.300 0.003 0.000 2.316 5 Y HA 0.775 5.324 4.550 -0.001 0.000 0.331 5 Y C 0.605 176.506 175.900 0.001 0.000 1.083 5 Y CA -1.119 56.982 58.100 0.001 0.000 1.206 5 Y CB 0.612 39.071 38.460 -0.001 0.000 1.195 5 Y HN 0.921 nan 8.280 nan 0.000 0.497 6 R N 2.284 122.783 120.500 -0.001 0.000 2.540 6 R HA 0.357 4.697 4.340 -0.001 0.000 0.287 6 R C 0.886 177.180 176.300 -0.010 0.000 0.980 6 R CA -0.163 55.936 56.100 -0.003 0.000 0.966 6 R CB 1.529 31.828 30.300 -0.002 0.000 1.106 6 R HN 0.901 nan 8.270 nan 0.000 0.480 7 T N 1.571 116.116 114.554 -0.015 0.000 2.777 7 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 7 T C 0.475 175.160 174.700 -0.026 0.000 1.040 7 T CA 1.371 63.459 62.100 -0.020 0.000 1.141 7 T CB 0.012 68.865 68.868 -0.025 0.000 0.868 7 T HN 0.567 nan 8.240 nan 0.000 0.444 8 R N -0.146 120.334 120.500 -0.033 0.000 2.740 8 R HA 0.640 4.979 4.340 -0.001 0.000 0.273 8 R C -1.092 175.186 176.300 -0.036 0.000 0.998 8 R CA -0.732 55.346 56.100 -0.037 0.000 0.900 8 R CB 1.174 31.445 30.300 -0.049 0.000 1.223 8 R HN -0.141 nan 8.270 nan 0.000 0.466 9 S N 1.878 117.560 115.700 -0.030 0.000 2.568 9 S HA 0.126 4.595 4.470 -0.001 0.000 0.282 9 S C 0.530 175.112 174.600 -0.030 0.000 1.338 9 S CA -0.556 57.629 58.200 -0.024 0.000 1.045 9 S CB 0.236 63.423 63.200 -0.021 0.000 0.873 9 S HN 0.335 nan 8.310 nan 0.000 0.516 10 L N 2.136 123.349 121.223 -0.017 0.000 2.490 10 L HA 0.300 4.639 4.340 -0.001 0.000 0.274 10 L C 1.567 178.425 176.870 -0.020 0.000 1.201 10 L CA 0.524 55.357 54.840 -0.011 0.000 0.869 10 L CB -0.267 41.803 42.059 0.017 0.000 1.123 10 L HN 1.054 nan 8.230 nan 0.000 0.484 11 G N 2.429 111.211 108.800 -0.030 0.000 2.179 11 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 11 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 11 G C -0.028 174.848 174.900 -0.039 0.000 0.977 11 G CA -0.027 45.054 45.100 -0.031 0.000 0.641 11 G HN 0.401 nan 8.290 nan 0.000 0.533 12 V N 1.096 120.982 119.914 -0.047 0.000 2.394 12 V HA 0.779 4.899 4.120 -0.001 0.000 0.282 12 V C 0.717 176.778 176.094 -0.055 0.000 1.031 12 V CA -0.094 62.179 62.300 -0.045 0.000 0.881 12 V CB 1.384 33.183 31.823 -0.039 0.000 0.982 12 V HN 0.991 nan 8.190 nan 0.000 0.451 13 A N 4.183 126.973 122.820 -0.050 0.000 2.281 13 A HA 0.978 5.298 4.320 -0.001 0.000 0.329 13 A C -0.065 177.490 177.584 -0.047 0.000 1.122 13 A CA -0.261 51.743 52.037 -0.053 0.000 0.850 13 A CB 1.413 20.383 19.000 -0.050 0.000 1.207 13 A HN 1.375 nan 8.150 nan 0.000 0.495 14 A N 1.291 124.082 122.820 -0.047 0.000 2.398 14 A HA 0.619 4.939 4.320 -0.001 0.000 0.301 14 A C -0.331 177.230 177.584 -0.039 0.000 1.041 14 A CA -0.724 51.289 52.037 -0.041 0.000 0.711 14 A CB 0.728 19.704 19.000 -0.041 0.000 1.240 14 A HN 0.890 nan 8.150 nan 0.000 0.420 15 E N 1.439 121.618 120.200 -0.036 0.000 2.413 15 E HA 0.352 4.701 4.350 -0.001 0.000 0.263 15 E C 0.914 177.495 176.600 -0.032 0.000 1.015 15 E CA 0.548 56.927 56.400 -0.035 0.000 0.916 15 E CB 0.482 30.162 29.700 -0.033 0.000 0.947 15 E HN 1.958 nan 8.360 nan 0.000 0.440 16 G N 2.372 111.153 108.800 -0.032 0.000 2.213 16 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 16 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 16 G C 0.309 175.193 174.900 -0.028 0.000 0.991 16 G CA 0.190 45.273 45.100 -0.028 0.000 0.629 16 G HN 0.800 nan 8.290 nan 0.000 0.517 17 I N -1.548 119.003 120.570 -0.033 0.000 2.647 17 I HA 0.744 4.913 4.170 -0.001 0.000 0.295 17 I C -2.496 173.597 176.117 -0.040 0.000 1.078 17 I CA -2.944 58.336 61.300 -0.034 0.000 1.048 17 I CB 1.776 39.753 38.000 -0.038 0.000 1.239 17 I HN -0.130 nan 8.210 nan 0.000 0.421 18 P HA 0.106 nan 4.420 nan 0.000 0.267 18 P C -0.899 176.366 177.300 -0.057 0.000 1.200 18 P CA 0.073 63.152 63.100 -0.036 0.000 0.772 18 P CB 0.375 32.062 31.700 -0.022 0.000 0.855 19 D N 1.344 121.711 120.400 -0.055 0.000 2.368 19 D HA 0.006 4.645 4.640 -0.001 0.000 0.240 19 D C 0.328 176.551 176.300 -0.128 0.000 1.169 19 D CA 0.105 54.057 54.000 -0.081 0.000 0.906 19 D CB 0.338 41.104 40.800 -0.057 0.000 1.187 19 D HN 0.390 nan 8.370 nan 0.000 0.435 20 Q N 0.412 120.078 119.800 -0.223 0.000 2.269 20 Q HA -0.051 4.289 4.340 -0.001 0.000 0.300 20 Q C -0.241 175.501 176.000 -0.431 0.000 1.070 20 Q CA 0.335 55.841 55.803 -0.495 0.000 0.957 20 Q CB 0.047 28.373 28.738 -0.686 0.000 1.131 20 Q HN 0.434 nan 8.270 nan 0.000 0.377 21 Y N -0.911 119.380 120.300 -0.014 0.000 4.916 21 Y HA -0.366 4.183 4.550 -0.001 0.000 0.247 21 Y C 1.448 177.346 175.900 -0.004 0.000 0.962 21 Y CA 0.577 58.669 58.100 -0.013 0.000 1.933 21 Y CB -2.295 36.147 38.460 -0.031 0.000 1.451 21 Y HN 0.766 nan 8.280 nan 0.000 0.539 22 A N 0.632 123.501 122.820 0.083 0.000 2.070 22 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 22 A C 1.859 179.497 177.584 0.089 0.000 1.159 22 A CA 1.807 53.892 52.037 0.080 0.000 0.656 22 A CB -0.412 18.612 19.000 0.041 0.000 0.800 22 A HN 0.624 nan 8.150 nan 0.000 0.453 23 D N -1.077 119.370 120.400 0.079 0.000 2.431 23 D HA 0.177 4.817 4.640 -0.001 0.000 0.213 23 D C 0.823 177.175 176.300 0.087 0.000 1.130 23 D CA 0.428 54.472 54.000 0.074 0.000 0.834 23 D CB -0.557 40.272 40.800 0.048 0.000 0.985 23 D HN 0.217 nan 8.370 nan 0.000 0.504 24 G N 0.276 109.143 108.800 0.111 0.000 2.636 24 G HA2 0.299 4.259 3.960 -0.001 0.000 0.246 24 G HA3 0.299 4.259 3.960 -0.001 0.000 0.246 24 G C 1.148 176.107 174.900 0.098 0.000 1.216 24 G CA 0.230 45.395 45.100 0.108 0.000 0.854 24 G HN 0.174 nan 8.290 nan 0.000 0.572 25 E N 0.134 120.389 120.200 0.092 0.000 2.070 25 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 25 E C 2.757 179.432 176.600 0.124 0.000 1.004 25 E CA 2.594 59.055 56.400 0.102 0.000 0.805 25 E CB -0.811 28.947 29.700 0.097 0.000 0.744 25 E HN 1.003 nan 8.360 nan 0.000 0.451 26 A N 0.753 123.646 122.820 0.121 0.000 1.902 26 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 26 A C 2.857 180.515 177.584 0.123 0.000 1.181 26 A CA 2.503 54.634 52.037 0.157 0.000 0.623 26 A CB -0.752 18.324 19.000 0.126 0.000 0.818 26 A HN 1.100 nan 8.150 nan 0.000 0.443 27 A N 0.008 122.889 122.820 0.103 0.000 1.940 27 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 27 A C 2.228 179.925 177.584 0.188 0.000 1.176 27 A CA 1.651 53.779 52.037 0.151 0.000 0.631 27 A CB -0.450 18.633 19.000 0.138 0.000 0.814 27 A HN 0.599 nan 8.150 nan 0.000 0.446 28 R N -0.701 119.876 120.500 0.128 0.000 2.070 28 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 28 R C 2.031 178.370 176.300 0.065 0.000 1.138 28 R CA 1.547 57.706 56.100 0.097 0.000 0.936 28 R CB -0.823 29.534 30.300 0.094 0.000 0.839 28 R HN 0.347 nan 8.270 nan 0.000 0.429 29 V N 0.120 120.088 119.914 0.091 0.000 2.332 29 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 29 V C 1.937 177.973 176.094 -0.097 0.000 1.055 29 V CA 1.838 64.199 62.300 0.101 0.000 1.038 29 V CB -0.602 31.389 31.823 0.280 0.000 0.651 29 V HN 0.506 nan 8.190 nan 0.000 0.450 30 W N 0.761 121.721 121.300 -0.567 0.000 2.374 30 W HA -0.202 4.458 4.660 -0.001 0.000 0.288 30 W C 2.453 178.743 176.519 -0.382 0.000 1.218 30 W CA 1.830 58.594 57.345 -0.968 0.000 1.245 30 W CB -0.212 28.706 29.460 -0.904 0.000 1.126 30 W HN 0.198 nan 8.180 nan 0.000 0.545 31 Q N 0.264 119.900 119.800 -0.274 0.000 2.061 31 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 31 Q C 2.330 178.102 176.000 -0.379 0.000 0.984 31 Q CA 2.775 58.353 55.803 -0.374 0.000 0.846 31 Q CB -0.728 27.953 28.738 -0.096 0.000 0.902 31 Q HN 0.393 nan 8.270 nan 0.000 0.421 32 L N -0.872 120.234 121.223 -0.196 0.000 2.079 32 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 32 L C 2.208 178.995 176.870 -0.139 0.000 1.081 32 L CA 1.383 56.150 54.840 -0.121 0.000 0.752 32 L CB -0.675 41.379 42.059 -0.009 0.000 0.896 32 L HN 0.355 nan 8.230 nan 0.000 0.433 33 Y N 1.704 121.826 120.300 -0.296 0.000 2.145 33 Y HA -0.253 4.296 4.550 -0.001 0.000 0.286 33 Y C 2.428 178.126 175.900 -0.336 0.000 1.145 33 Y CA 1.911 59.859 58.100 -0.253 0.000 1.148 33 Y CB -0.291 38.019 38.460 -0.250 0.000 0.981 33 Y HN 0.206 nan 8.280 nan 0.000 0.507 34 I N -2.284 117.821 120.570 -0.776 0.000 2.928 34 I HA 0.148 4.317 4.170 -0.001 0.000 0.266 34 I C 2.120 177.888 176.117 -0.582 0.000 1.234 34 I CA 1.362 62.181 61.300 -0.802 0.000 1.483 34 I CB -0.823 36.597 38.000 -0.967 0.000 1.097 34 I HN 0.199 nan 8.210 nan 0.000 0.455 35 G N 0.908 109.418 108.800 -0.483 0.000 2.459 35 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.213 35 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.213 35 G C 0.735 175.507 174.900 -0.214 0.000 1.155 35 G CA 0.537 45.438 45.100 -0.331 0.000 0.811 35 G HN 0.432 nan 8.290 nan 0.000 0.534 36 D N -0.271 120.014 120.400 -0.192 0.000 2.690 36 D HA 0.232 4.871 4.640 -0.001 0.000 0.236 36 D C 1.159 177.386 176.300 -0.122 0.000 1.218 36 D CA 0.345 54.280 54.000 -0.109 0.000 0.829 36 D CB -0.074 40.698 40.800 -0.046 0.000 1.009 36 D HN 0.114 nan 8.370 nan 0.000 0.482 37 T N -1.460 112.989 114.554 -0.175 0.000 3.252 37 T HA 0.009 4.359 4.350 -0.001 0.000 0.295 37 T C 1.114 175.750 174.700 -0.107 0.000 0.897 37 T CA -0.345 61.661 62.100 -0.158 0.000 0.905 37 T CB -0.071 68.614 68.868 -0.304 0.000 1.202 37 T HN 0.287 nan 8.240 nan 0.000 0.592 38 R N 0.978 121.415 120.500 -0.105 0.000 2.391 38 R HA 0.319 4.658 4.340 -0.001 0.000 0.225 38 R C 0.348 176.646 176.300 -0.003 0.000 1.079 38 R CA 0.082 56.150 56.100 -0.053 0.000 1.147 38 R CB -0.187 30.075 30.300 -0.064 0.000 1.103 38 R HN 0.179 nan 8.270 nan 0.000 0.499 39 S N 1.277 116.979 115.700 0.004 0.000 2.399 39 S HA 0.298 4.767 4.470 -0.001 0.000 0.215 39 S C -0.364 174.274 174.600 0.063 0.000 1.456 39 S CA -0.941 57.279 58.200 0.032 0.000 1.199 39 S CB 0.339 63.552 63.200 0.020 0.000 1.063 39 S HN 0.224 nan 8.310 nan 0.000 0.476 40 R N 1.602 122.166 120.500 0.106 0.000 2.822 40 R HA 0.293 4.633 4.340 -0.001 0.000 0.277 40 R C 0.449 176.845 176.300 0.161 0.000 1.102 40 R CA -0.090 56.121 56.100 0.185 0.000 1.207 40 R CB -0.222 30.276 30.300 0.329 0.000 1.139 40 R HN 0.487 nan 8.270 nan 0.000 0.557 41 T N 0.657 115.338 114.554 0.212 0.000 2.922 41 T HA 0.279 4.628 4.350 -0.001 0.000 0.285 41 T C 1.362 176.135 174.700 0.122 0.000 1.005 41 T CA 0.026 62.215 62.100 0.148 0.000 1.061 41 T CB 1.605 70.560 68.868 0.146 0.000 1.007 41 T HN 0.575 nan 8.240 nan 0.000 0.502 42 A N 1.929 124.785 122.820 0.061 0.000 1.933 42 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 42 A C 2.039 179.613 177.584 -0.016 0.000 1.175 42 A CA 1.414 53.461 52.037 0.017 0.000 0.628 42 A CB -0.527 18.478 19.000 0.010 0.000 0.814 42 A HN 0.935 nan 8.150 nan 0.000 0.444 43 E N -1.487 118.709 120.200 -0.006 0.000 2.077 43 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 43 E C 1.904 178.342 176.600 -0.270 0.000 0.989 43 E CA 1.453 57.806 56.400 -0.079 0.000 0.800 43 E CB -0.370 29.331 29.700 0.002 0.000 0.746 43 E HN 0.777 nan 8.360 nan 0.000 0.452 44 Y N 2.420 122.506 120.300 -0.356 0.000 2.089 44 Y HA -0.268 4.282 4.550 -0.001 0.000 0.282 44 Y C 2.296 178.097 175.900 -0.165 0.000 1.139 44 Y CA 1.942 59.776 58.100 -0.444 0.000 1.123 44 Y CB -0.396 38.082 38.460 0.031 0.000 0.980 44 Y HN -0.187 nan 8.280 nan 0.000 0.493 45 K N 0.348 120.561 120.400 -0.312 0.000 2.020 45 K HA -0.259 4.060 4.320 -0.001 0.000 0.212 45 K C 2.262 178.687 176.600 -0.291 0.000 1.050 45 K CA 1.852 57.909 56.287 -0.383 0.000 0.929 45 K CB -0.645 31.744 32.500 -0.185 0.000 0.714 45 K HN 0.410 nan 8.250 nan 0.000 0.443 46 A N 0.979 123.688 122.820 -0.185 0.000 1.884 46 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 46 A C 1.984 179.473 177.584 -0.158 0.000 1.197 46 A CA 1.932 53.886 52.037 -0.137 0.000 0.637 46 A CB -1.417 17.531 19.000 -0.086 0.000 0.827 46 A HN 0.798 nan 8.150 nan 0.000 0.450 47 W N 0.342 121.436 121.300 -0.343 0.000 2.333 47 W HA -0.166 4.493 4.660 -0.001 0.000 0.316 47 W C 1.783 178.179 176.519 -0.204 0.000 1.215 47 W CA 1.961 59.127 57.345 -0.298 0.000 1.278 47 W CB -0.703 28.433 29.460 -0.540 0.000 1.154 47 W HN 0.301 nan 8.180 nan 0.000 0.486 48 L N 0.911 121.714 121.223 -0.700 0.000 1.989 48 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 48 L C 2.494 178.972 176.870 -0.653 0.000 1.071 48 L CA 2.188 56.460 54.840 -0.946 0.000 0.749 48 L CB -1.408 40.242 42.059 -0.681 0.000 0.890 48 L HN 0.161 nan 8.230 nan 0.000 0.431 49 L N -0.703 120.262 121.223 -0.431 0.000 2.013 49 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 49 L C 2.518 179.278 176.870 -0.182 0.000 1.073 49 L CA 1.488 56.185 54.840 -0.238 0.000 0.753 49 L CB -1.474 40.509 42.059 -0.127 0.000 0.890 49 L HN 0.499 nan 8.230 nan 0.000 0.432 50 G N -0.057 108.607 108.800 -0.227 0.000 2.418 50 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 50 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 50 G C 1.573 176.361 174.900 -0.188 0.000 1.158 50 G CA 0.774 45.775 45.100 -0.166 0.000 0.771 50 G HN 0.208 nan 8.290 nan 0.000 0.545 51 L N 0.507 121.513 121.223 -0.361 0.000 1.989 51 L HA 0.011 4.350 4.340 -0.001 0.000 0.211 51 L C 2.745 179.573 176.870 -0.070 0.000 1.071 51 L CA 1.548 56.221 54.840 -0.278 0.000 0.749 51 L CB -0.476 41.199 42.059 -0.640 0.000 0.890 51 L HN 0.210 nan 8.230 nan 0.000 0.431 52 L N -0.975 120.154 121.223 -0.156 0.000 2.191 52 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 52 L C 2.780 179.719 176.870 0.115 0.000 1.103 52 L CA 0.650 55.474 54.840 -0.026 0.000 0.769 52 L CB -0.588 41.358 42.059 -0.188 0.000 0.908 52 L HN 0.277 nan 8.230 nan 0.000 0.438 53 R N 0.678 121.226 120.500 0.080 0.000 2.062 53 R HA -0.169 4.170 4.340 -0.001 0.000 0.231 53 R C 2.094 178.405 176.300 0.019 0.000 1.136 53 R CA 1.589 57.733 56.100 0.075 0.000 0.948 53 R CB -0.853 29.465 30.300 0.029 0.000 0.845 53 R HN 0.589 nan 8.270 nan 0.000 0.430 54 Q N -0.018 119.752 119.800 -0.051 0.000 2.561 54 Q HA -0.113 4.227 4.340 -0.001 0.000 0.217 54 Q C 0.616 176.451 176.000 -0.274 0.000 0.980 54 Q CA 1.343 57.051 55.803 -0.159 0.000 0.927 54 Q CB -0.081 28.525 28.738 -0.219 0.000 0.980 54 Q HN 0.469 nan 8.270 nan 0.000 0.525 55 H N -0.612 118.461 119.070 0.006 0.000 2.986 55 H HA 0.224 4.779 4.556 -0.001 0.000 0.267 55 H C 0.660 176.005 175.328 0.028 0.000 1.072 55 H CA 0.471 56.527 56.048 0.013 0.000 1.202 55 H CB 1.391 31.157 29.762 0.007 0.000 1.535 55 H HN 0.450 nan 8.280 nan 0.000 0.522 56 G N 1.845 110.722 108.800 0.129 0.000 2.326 56 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.286 56 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.286 56 G C -0.168 174.818 174.900 0.143 0.000 1.096 56 G CA 0.252 45.416 45.100 0.105 0.000 1.003 56 G HN 0.361 nan 8.290 nan 0.000 0.503 57 C N 0.305 119.721 119.300 0.193 0.000 2.303 57 C HA 0.722 5.181 4.460 -0.001 0.000 0.326 57 C C 1.226 176.420 174.990 0.340 0.000 1.285 57 C CA -0.492 58.659 59.018 0.221 0.000 1.675 57 C CB 1.270 29.111 27.740 0.167 0.000 2.289 57 C HN 0.652 nan 8.230 nan 0.000 0.512 58 H N 1.387 120.577 119.070 0.200 0.000 2.545 58 H HA 0.255 4.810 4.556 -0.001 0.000 0.251 58 H C 0.439 175.917 175.328 0.250 0.000 0.934 58 H CA 0.047 56.217 56.048 0.203 0.000 1.116 58 H CB 0.454 30.243 29.762 0.045 0.000 1.439 58 H HN 0.558 nan 8.280 nan 0.000 0.445 59 R N 2.132 122.744 120.500 0.188 0.000 2.220 59 R HA 0.319 4.659 4.340 -0.001 0.000 0.340 59 R C -0.925 175.540 176.300 0.274 0.000 1.076 59 R CA -0.283 55.931 56.100 0.190 0.000 0.920 59 R CB 1.559 31.953 30.300 0.156 0.000 1.062 59 R HN -0.046 nan 8.270 nan 0.000 0.469 60 V N 5.001 125.038 119.914 0.206 0.000 2.513 60 V HA 0.339 4.459 4.120 -0.001 0.000 0.299 60 V C -0.560 175.561 176.094 0.044 0.000 1.035 60 V CA -0.961 61.398 62.300 0.098 0.000 0.889 60 V CB 1.881 33.651 31.823 -0.090 0.000 0.988 60 V HN 0.480 nan 8.190 nan 0.000 0.440 61 L N 3.832 124.947 121.223 -0.179 0.000 2.319 61 L HA 0.612 4.952 4.340 -0.001 0.000 0.281 61 L C -0.558 176.202 176.870 -0.184 0.000 1.005 61 L CA 0.071 54.650 54.840 -0.434 0.000 0.828 61 L CB 1.475 42.837 42.059 -1.163 0.000 1.227 61 L HN 0.670 nan 8.230 nan 0.000 0.415 62 D N 3.788 124.150 120.400 -0.063 0.000 2.412 62 D HA 0.144 4.784 4.640 -0.001 0.000 0.224 62 D C 0.896 177.246 176.300 0.082 0.000 1.093 62 D CA -0.189 53.828 54.000 0.030 0.000 0.850 62 D CB 1.572 42.420 40.800 0.080 0.000 1.046 62 D HN 0.453 nan 8.370 nan 0.000 0.507 63 V N 1.988 121.984 119.914 0.137 0.000 3.573 63 V HA 0.372 4.491 4.120 -0.001 0.000 0.270 63 V C 0.963 177.335 176.094 0.462 0.000 1.221 63 V CA 0.759 63.240 62.300 0.300 0.000 1.163 63 V CB -0.277 31.780 31.823 0.391 0.000 0.847 63 V HN 0.506 nan 8.190 nan 0.000 0.468 64 A N -1.227 121.802 122.820 0.348 0.000 2.795 64 A HA 0.367 4.687 4.320 -0.001 0.000 0.282 64 A C 1.349 179.061 177.584 0.212 0.000 0.964 64 A CA 0.397 52.641 52.037 0.345 0.000 1.045 64 A CB -0.436 18.836 19.000 0.453 0.000 1.174 64 A HN 0.450 nan 8.150 nan 0.000 0.493 65 C N -0.163 119.240 119.300 0.171 0.000 2.347 65 C HA 0.029 4.489 4.460 -0.001 0.000 0.270 65 C C 2.330 177.416 174.990 0.160 0.000 1.145 65 C CA 2.511 61.628 59.018 0.165 0.000 1.802 65 C CB -1.225 26.603 27.740 0.146 0.000 2.084 65 C HN 2.051 nan 8.230 nan 0.000 0.446 66 G N -0.868 108.016 108.800 0.140 0.000 2.566 66 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.280 66 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.280 66 G C 0.847 175.834 174.900 0.146 0.000 1.225 66 G CA 1.564 46.746 45.100 0.138 0.000 0.966 66 G HN 1.524 nan 8.290 nan 0.000 0.560 67 T N -1.113 113.510 114.554 0.115 0.000 3.227 67 T HA 0.406 4.756 4.350 -0.001 0.000 0.257 67 T C 2.401 177.225 174.700 0.208 0.000 1.162 67 T CA 1.525 63.711 62.100 0.143 0.000 1.051 67 T CB -0.310 68.556 68.868 -0.004 0.000 0.953 67 T HN 2.764 nan 8.240 nan 0.000 0.535 68 G N 0.342 109.279 108.800 0.229 0.000 2.162 68 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 68 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 68 G C 0.906 175.945 174.900 0.231 0.000 0.976 68 G CA 0.232 45.537 45.100 0.341 0.000 0.655 68 G HN 0.551 nan 8.290 nan 0.000 0.533 69 V N 0.709 120.711 119.914 0.146 0.000 2.282 69 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 69 V C 2.617 178.753 176.094 0.069 0.000 1.057 69 V CA 2.732 65.091 62.300 0.098 0.000 1.032 69 V CB -0.378 31.488 31.823 0.072 0.000 0.645 69 V HN 0.482 nan 8.190 nan 0.000 0.447 70 D N -0.110 120.341 120.400 0.085 0.000 2.097 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 70 D C 2.453 178.718 176.300 -0.058 0.000 0.984 70 D CA 1.708 55.743 54.000 0.059 0.000 0.826 70 D CB -0.206 40.660 40.800 0.110 0.000 0.973 70 D HN 0.399 nan 8.370 nan 0.000 0.460 71 S N 0.699 116.373 115.700 -0.044 0.000 2.359 71 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 71 S C 2.241 176.527 174.600 -0.523 0.000 1.035 71 S CA 0.504 58.582 58.200 -0.204 0.000 1.018 71 S CB -0.224 63.005 63.200 0.049 0.000 0.876 71 S HN 0.254 nan 8.310 nan 0.000 0.448 72 I N 1.403 121.701 120.570 -0.454 0.000 2.194 72 I HA -0.281 3.889 4.170 -0.001 0.000 0.246 72 I C 2.540 178.464 176.117 -0.323 0.000 1.093 72 I CA 1.379 62.382 61.300 -0.496 0.000 1.355 72 I CB -0.326 37.630 38.000 -0.072 0.000 1.046 72 I HN 0.367 nan 8.210 nan 0.000 0.413 73 M N 0.652 120.137 119.600 -0.192 0.000 2.117 73 M HA -0.228 4.251 4.480 -0.001 0.000 0.262 73 M C 2.287 178.487 176.300 -0.166 0.000 1.065 73 M CA 1.932 57.149 55.300 -0.137 0.000 1.114 73 M CB -0.039 32.490 32.600 -0.119 0.000 1.361 73 M HN 0.203 nan 8.290 nan 0.000 0.408 74 L N -0.559 120.519 121.223 -0.242 0.000 2.141 74 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 74 L C 2.331 179.135 176.870 -0.110 0.000 1.094 74 L CA 0.641 55.369 54.840 -0.186 0.000 0.763 74 L CB -0.716 41.121 42.059 -0.371 0.000 0.908 74 L HN 0.194 nan 8.230 nan 0.000 0.437 75 V N -0.042 119.626 119.914 -0.410 0.000 2.358 75 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 75 V C 2.309 178.194 176.094 -0.348 0.000 1.047 75 V CA 1.700 63.673 62.300 -0.544 0.000 1.035 75 V CB -0.434 30.693 31.823 -1.160 0.000 0.658 75 V HN 0.453 nan 8.190 nan 0.000 0.452 76 E N -0.217 119.831 120.200 -0.253 0.000 2.204 76 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 76 E C 1.681 178.267 176.600 -0.023 0.000 0.990 76 E CA 0.814 57.186 56.400 -0.046 0.000 0.821 76 E CB -0.026 29.693 29.700 0.032 0.000 0.750 76 E HN 0.535 nan 8.360 nan 0.000 0.477 77 E N -0.488 119.711 120.200 -0.002 0.000 2.437 77 E HA 0.051 4.400 4.350 -0.001 0.000 0.189 77 E C 0.981 177.502 176.600 -0.131 0.000 1.054 77 E CA 0.417 56.829 56.400 0.020 0.000 0.874 77 E CB 0.746 30.567 29.700 0.202 0.000 1.011 77 E HN 0.383 nan 8.360 nan 0.000 0.474 78 G N 1.002 109.730 108.800 -0.120 0.000 2.179 78 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 78 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 78 G C 0.150 174.895 174.900 -0.259 0.000 0.977 78 G CA -0.053 44.946 45.100 -0.168 0.000 0.641 78 G HN 0.230 nan 8.290 nan 0.000 0.533 79 F N 1.308 121.121 119.950 -0.228 0.000 2.450 79 F HA 0.551 5.078 4.527 -0.001 0.000 0.339 79 F C 1.289 176.797 175.800 -0.487 0.000 1.146 79 F CA 0.389 58.112 58.000 -0.462 0.000 1.267 79 F CB 1.374 40.179 39.000 -0.324 0.000 1.178 79 F HN 0.030 nan 8.300 nan 0.000 0.585 80 S N 2.433 117.824 115.700 -0.515 0.000 2.411 80 S HA 0.478 4.948 4.470 -0.001 0.000 0.304 80 S C -0.788 173.812 174.600 -0.000 0.000 1.098 80 S CA -0.660 57.447 58.200 -0.154 0.000 1.068 80 S CB -0.463 62.718 63.200 -0.032 0.000 1.032 80 S HN 0.371 nan 8.310 nan 0.000 0.511 81 V N 5.150 125.077 119.914 0.022 0.000 2.472 81 V HA 0.524 4.644 4.120 -0.001 0.000 0.290 81 V C 0.270 176.529 176.094 0.274 0.000 1.037 81 V CA -0.660 61.683 62.300 0.071 0.000 0.908 81 V CB 1.863 33.592 31.823 -0.157 0.000 0.985 81 V HN 0.790 nan 8.190 nan 0.000 0.454 82 T N 3.107 117.818 114.554 0.261 0.000 2.892 82 T HA 0.355 4.705 4.350 -0.001 0.000 0.311 82 T C -0.207 174.607 174.700 0.190 0.000 1.033 82 T CA -0.287 61.974 62.100 0.268 0.000 0.991 82 T CB 1.086 70.137 68.868 0.305 0.000 0.981 82 T HN 0.636 nan 8.240 nan 0.000 0.457 83 S N 2.441 118.302 115.700 0.268 0.000 2.462 83 S HA 0.754 5.223 4.470 -0.001 0.000 0.294 83 S C -0.238 174.418 174.600 0.094 0.000 1.144 83 S CA -0.686 57.648 58.200 0.224 0.000 1.088 83 S CB 1.275 64.731 63.200 0.427 0.000 1.009 83 S HN 0.496 nan 8.310 nan 0.000 0.484 84 V N 2.763 122.727 119.914 0.083 0.000 2.925 84 V HA 0.675 4.794 4.120 -0.001 0.000 0.311 84 V C -0.865 175.256 176.094 0.045 0.000 1.104 84 V CA -0.692 61.638 62.300 0.048 0.000 0.954 84 V CB 2.375 34.225 31.823 0.046 0.000 1.022 84 V HN 0.868 nan 8.190 nan 0.000 0.427 85 D N 0.980 121.374 120.400 -0.009 0.000 2.663 85 D HA 0.532 5.171 4.640 -0.001 0.000 0.233 85 D C 0.257 176.486 176.300 -0.118 0.000 1.240 85 D CA 0.133 54.094 54.000 -0.065 0.000 0.774 85 D CB 2.705 43.499 40.800 -0.009 0.000 1.443 85 D HN 0.568 nan 8.370 nan 0.000 0.441 86 A N 1.190 123.884 122.820 -0.211 0.000 2.132 86 A HA 0.096 4.416 4.320 -0.001 0.000 0.213 86 A C 0.997 178.508 177.584 -0.121 0.000 1.154 86 A CA 0.555 52.477 52.037 -0.191 0.000 0.753 86 A CB 0.129 18.953 19.000 -0.292 0.000 0.826 86 A HN 0.221 nan 8.150 nan 0.000 0.469 87 S N 0.590 116.234 115.700 -0.092 0.000 2.399 87 S HA 0.203 4.673 4.470 -0.001 0.000 0.301 87 S C 0.221 174.819 174.600 -0.003 0.000 1.093 87 S CA -0.635 57.541 58.200 -0.040 0.000 1.077 87 S CB 0.067 63.263 63.200 -0.007 0.000 0.980 87 S HN 0.364 nan 8.310 nan 0.000 0.494 88 D N 3.983 124.375 120.400 -0.014 0.000 2.178 88 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 88 D C 1.649 177.960 176.300 0.018 0.000 0.980 88 D CA 0.991 54.985 54.000 -0.011 0.000 0.842 88 D CB 0.124 40.908 40.800 -0.028 0.000 0.948 88 D HN 0.656 nan 8.370 nan 0.000 0.472 89 K N -0.187 120.246 120.400 0.055 0.000 2.211 89 K HA -0.111 4.209 4.320 -0.001 0.000 0.203 89 K C 1.974 178.720 176.600 0.244 0.000 1.050 89 K CA 0.597 56.962 56.287 0.130 0.000 0.945 89 K CB 0.069 32.671 32.500 0.171 0.000 0.732 89 K HN -0.062 nan 8.250 nan 0.000 0.451 90 M N 0.220 119.952 119.600 0.221 0.000 2.134 90 M HA -0.049 4.431 4.480 -0.001 0.000 0.262 90 M C 1.575 178.003 176.300 0.213 0.000 1.076 90 M CA 0.989 56.446 55.300 0.263 0.000 1.143 90 M CB -0.145 32.563 32.600 0.181 0.000 1.346 90 M HN 0.072 nan 8.290 nan 0.000 0.421 91 L N 0.417 121.701 121.223 0.102 0.000 2.127 91 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 91 L C 2.212 179.085 176.870 0.004 0.000 1.089 91 L CA 1.758 56.622 54.840 0.041 0.000 0.757 91 L CB -1.188 40.864 42.059 -0.011 0.000 0.899 91 L HN 0.373 nan 8.230 nan 0.000 0.434 92 K N -1.274 119.102 120.400 -0.040 0.000 2.089 92 K HA -0.264 4.055 4.320 -0.001 0.000 0.210 92 K C 2.172 178.633 176.600 -0.230 0.000 1.048 92 K CA 1.956 58.133 56.287 -0.184 0.000 0.926 92 K CB -0.275 32.037 32.500 -0.312 0.000 0.714 92 K HN 0.259 nan 8.250 nan 0.000 0.448 93 Y N -0.000 120.309 120.300 0.015 0.000 2.263 93 Y HA -0.059 4.490 4.550 -0.001 0.000 0.292 93 Y C 2.404 178.340 175.900 0.061 0.000 1.130 93 Y CA 1.052 59.169 58.100 0.029 0.000 1.179 93 Y CB -0.445 38.022 38.460 0.012 0.000 0.998 93 Y HN 0.192 nan 8.280 nan 0.000 0.532 94 A N 0.239 123.175 122.820 0.194 0.000 1.877 94 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 94 A C 2.188 179.770 177.584 -0.003 0.000 1.186 94 A CA 1.586 53.714 52.037 0.151 0.000 0.620 94 A CB -1.134 17.918 19.000 0.086 0.000 0.822 94 A HN 0.453 nan 8.150 nan 0.000 0.443 95 L N -0.784 120.397 121.223 -0.070 0.000 2.083 95 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 95 L C 2.603 179.496 176.870 0.038 0.000 1.083 95 L CA 1.860 56.648 54.840 -0.087 0.000 0.752 95 L CB -0.361 41.640 42.059 -0.097 0.000 0.899 95 L HN 0.391 nan 8.230 nan 0.000 0.433 96 K N -0.105 120.324 120.400 0.048 0.000 2.097 96 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 96 K C 2.097 178.810 176.600 0.189 0.000 1.050 96 K CA 1.205 57.553 56.287 0.102 0.000 0.938 96 K CB 0.149 32.667 32.500 0.029 0.000 0.718 96 K HN 0.076 nan 8.250 nan 0.000 0.442 97 E N 0.947 121.272 120.200 0.209 0.000 2.072 97 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 97 E C 1.913 178.701 176.600 0.312 0.000 0.985 97 E CA 1.289 57.845 56.400 0.261 0.000 0.801 97 E CB -0.035 29.878 29.700 0.354 0.000 0.750 97 E HN 0.176 nan 8.360 nan 0.000 0.452 98 R N -0.457 120.269 120.500 0.377 0.000 2.081 98 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 98 R C 2.348 178.809 176.300 0.269 0.000 1.131 98 R CA 1.654 58.022 56.100 0.447 0.000 0.960 98 R CB -0.729 29.686 30.300 0.192 0.000 0.856 98 R HN 0.455 nan 8.270 nan 0.000 0.436 99 W N 1.718 123.061 121.300 0.073 0.000 2.363 99 W HA -0.173 4.487 4.660 -0.001 0.000 0.296 99 W C 0.950 177.480 176.519 0.018 0.000 1.212 99 W CA 1.279 58.645 57.345 0.035 0.000 1.260 99 W CB -0.292 29.171 29.460 0.004 0.000 1.131 99 W HN 0.204 nan 8.180 nan 0.000 0.530 100 N N 0.594 119.325 118.700 0.052 0.000 2.381 100 N HA -0.108 4.631 4.740 -0.001 0.000 0.182 100 N C 1.099 176.495 175.510 -0.189 0.000 1.025 100 N CA 1.131 54.143 53.050 -0.064 0.000 0.888 100 N CB -0.338 38.166 38.487 0.029 0.000 0.965 100 N HN 0.328 nan 8.380 nan 0.000 0.438 101 R N 0.371 120.735 120.500 -0.227 0.000 2.613 101 R HA 0.224 4.563 4.340 -0.001 0.000 0.361 101 R C 1.491 177.626 176.300 -0.274 0.000 1.072 101 R CA -0.221 55.634 56.100 -0.408 0.000 1.089 101 R CB 0.509 30.238 30.300 -0.950 0.000 1.343 101 R HN 0.121 nan 8.270 nan 0.000 0.571 102 R N 1.581 121.947 120.500 -0.222 0.000 2.159 102 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 102 R C 0.911 177.132 176.300 -0.132 0.000 1.131 102 R CA 1.284 57.279 56.100 -0.173 0.000 0.982 102 R CB 0.195 30.215 30.300 -0.466 0.000 0.868 102 R HN -0.092 nan 8.270 nan 0.000 0.453 103 K N 1.115 121.412 120.400 -0.172 0.000 2.365 103 K HA -0.013 4.307 4.320 -0.001 0.000 0.199 103 K C 0.044 176.614 176.600 -0.050 0.000 1.045 103 K CA 0.762 56.981 56.287 -0.113 0.000 0.962 103 K CB -0.011 32.415 32.500 -0.124 0.000 0.759 103 K HN 0.453 nan 8.250 nan 0.000 0.469 104 E N 1.362 121.542 120.200 -0.033 0.000 2.223 104 E HA 0.050 4.399 4.350 -0.001 0.000 0.282 104 E C -1.889 174.794 176.600 0.139 0.000 1.046 104 E CA -1.810 54.620 56.400 0.049 0.000 0.857 104 E CB 0.974 30.707 29.700 0.056 0.000 1.055 104 E HN -0.137 nan 8.360 nan 0.000 0.409 105 P HA -0.326 nan 4.420 nan 0.000 0.218 105 P C 1.103 178.489 177.300 0.143 0.000 1.154 105 P CA 1.760 64.920 63.100 0.100 0.000 0.872 105 P CB 0.207 31.946 31.700 0.064 0.000 0.790 106 A N -1.508 121.412 122.820 0.167 0.000 1.892 106 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 106 A C 1.936 179.584 177.584 0.106 0.000 1.188 106 A CA 1.771 53.871 52.037 0.106 0.000 0.631 106 A CB -1.798 17.237 19.000 0.058 0.000 0.822 106 A HN 0.116 nan 8.150 nan 0.000 0.447 107 F N -0.220 119.790 119.950 0.101 0.000 2.325 107 F HA -0.035 4.492 4.527 -0.001 0.000 0.299 107 F C 1.956 177.886 175.800 0.216 0.000 1.090 107 F CA 1.211 59.338 58.000 0.211 0.000 1.392 107 F CB -0.557 38.561 39.000 0.196 0.000 1.053 107 F HN 0.352 nan 8.300 nan 0.000 0.521 108 D N 0.251 120.827 120.400 0.293 0.000 2.218 108 D HA -0.140 4.499 4.640 -0.001 0.000 0.204 108 D C 1.656 178.061 176.300 0.175 0.000 0.976 108 D CA 1.140 55.253 54.000 0.188 0.000 0.853 108 D CB -0.025 40.844 40.800 0.114 0.000 0.939 108 D HN 0.169 nan 8.370 nan 0.000 0.481 109 K N -0.969 119.539 120.400 0.180 0.000 2.393 109 K HA 0.032 4.351 4.320 -0.001 0.000 0.193 109 K C -0.021 176.714 176.600 0.225 0.000 1.026 109 K CA -0.474 55.910 56.287 0.160 0.000 1.064 109 K CB 0.253 32.826 32.500 0.121 0.000 0.833 109 K HN 0.203 nan 8.250 nan 0.000 0.521 110 W N 2.733 124.045 121.300 0.020 0.000 2.368 110 W HA 0.090 4.749 4.660 -0.001 0.000 0.316 110 W C -0.672 175.874 176.519 0.046 0.000 1.375 110 W CA -0.636 56.708 57.345 -0.001 0.000 1.261 110 W CB 0.204 29.627 29.460 -0.062 0.000 1.298 110 W HN -0.340 nan 8.180 nan 0.000 0.539 111 V N 9.521 129.593 119.914 0.264 0.000 2.394 111 V HA 0.345 4.465 4.120 -0.001 0.000 0.282 111 V C 0.216 176.244 176.094 -0.109 0.000 1.031 111 V CA -0.736 61.593 62.300 0.048 0.000 0.881 111 V CB 0.925 32.825 31.823 0.129 0.000 0.982 111 V HN 0.309 nan 8.190 nan 0.000 0.451 112 I N 4.873 125.293 120.570 -0.250 0.000 2.439 112 I HA 0.572 4.742 4.170 -0.001 0.000 0.285 112 I C -0.350 175.693 176.117 -0.122 0.000 1.021 112 I CA -0.333 60.808 61.300 -0.265 0.000 1.091 112 I CB 1.735 39.435 38.000 -0.500 0.000 1.242 112 I HN 0.535 nan 8.210 nan 0.000 0.439 113 E N 4.442 124.609 120.200 -0.055 0.000 2.433 113 E HA 0.369 4.719 4.350 -0.001 0.000 0.273 113 E C -1.152 175.434 176.600 -0.023 0.000 0.950 113 E CA -0.765 55.618 56.400 -0.029 0.000 0.796 113 E CB 2.648 32.351 29.700 0.005 0.000 1.330 113 E HN 0.394 nan 8.360 nan 0.000 0.455 114 E N 0.911 121.097 120.200 -0.023 0.000 2.197 114 E HA 0.609 4.959 4.350 -0.001 0.000 0.281 114 E C -1.575 175.013 176.600 -0.021 0.000 0.995 114 E CA -0.521 55.861 56.400 -0.029 0.000 0.808 114 E CB 1.330 31.008 29.700 -0.036 0.000 1.093 114 E HN 0.546 nan 8.360 nan 0.000 0.394 115 A N 4.569 127.368 122.820 -0.035 0.000 2.589 115 A HA 0.405 4.725 4.320 -0.001 0.000 0.296 115 A C -1.207 176.330 177.584 -0.077 0.000 1.062 115 A CA -0.858 51.166 52.037 -0.022 0.000 0.686 115 A CB 1.534 20.548 19.000 0.024 0.000 1.282 115 A HN 0.593 nan 8.150 nan 0.000 0.404 116 N N 1.153 119.822 118.700 -0.051 0.000 2.372 116 N HA 0.254 4.994 4.740 -0.001 0.000 0.291 116 N C 0.533 176.076 175.510 0.055 0.000 1.024 116 N CA -0.640 52.352 53.050 -0.097 0.000 0.873 116 N CB 0.769 39.222 38.487 -0.056 0.000 1.206 116 N HN 0.676 nan 8.380 nan 0.000 0.486 117 W N 2.747 124.076 121.300 0.049 0.000 2.325 117 W HA -0.111 4.549 4.660 -0.001 0.000 0.299 117 W C 1.616 178.168 176.519 0.055 0.000 1.215 117 W CA 0.468 57.853 57.345 0.066 0.000 1.244 117 W CB -0.694 28.829 29.460 0.105 0.000 1.140 117 W HN 0.546 nan 8.180 nan 0.000 0.523 118 L N 0.238 121.617 121.223 0.261 0.000 2.551 118 L HA -0.059 4.281 4.340 -0.001 0.000 0.228 118 L C 1.426 178.361 176.870 0.108 0.000 1.153 118 L CA 1.607 56.544 54.840 0.161 0.000 0.851 118 L CB -0.867 41.261 42.059 0.114 0.000 0.959 118 L HN 0.017 nan 8.230 nan 0.000 0.451 119 T N -5.766 108.851 114.554 0.105 0.000 3.541 119 T HA 0.124 4.473 4.350 -0.001 0.000 0.309 119 T C 0.945 175.695 174.700 0.084 0.000 0.973 119 T CA -0.380 61.765 62.100 0.075 0.000 0.993 119 T CB -0.013 68.884 68.868 0.047 0.000 1.206 119 T HN -0.051 nan 8.240 nan 0.000 0.489 120 L N 3.031 124.327 121.223 0.120 0.000 2.187 120 L HA -0.071 4.268 4.340 -0.001 0.000 0.213 120 L C 2.197 179.128 176.870 0.101 0.000 1.100 120 L CA 2.279 57.196 54.840 0.129 0.000 0.765 120 L CB -0.454 41.716 42.059 0.184 0.000 0.904 120 L HN 0.530 nan 8.230 nan 0.000 0.437 121 D N -0.088 120.363 120.400 0.085 0.000 2.084 121 D HA -0.289 4.350 4.640 -0.001 0.000 0.194 121 D C 1.783 178.123 176.300 0.068 0.000 0.990 121 D CA 1.928 55.972 54.000 0.074 0.000 0.826 121 D CB -0.420 40.416 40.800 0.059 0.000 0.971 121 D HN 0.581 nan 8.370 nan 0.000 0.453 122 K N 0.618 121.053 120.400 0.057 0.000 2.186 122 K HA -0.041 4.279 4.320 -0.001 0.000 0.202 122 K C 1.370 178.000 176.600 0.050 0.000 1.052 122 K CA 0.951 57.268 56.287 0.049 0.000 0.965 122 K CB 0.026 32.549 32.500 0.038 0.000 0.746 122 K HN -0.132 nan 8.250 nan 0.000 0.457 123 D N 1.112 121.543 120.400 0.053 0.000 2.144 123 D HA -0.052 4.588 4.640 -0.001 0.000 0.199 123 D C -0.108 176.228 176.300 0.061 0.000 0.984 123 D CA 0.920 54.949 54.000 0.049 0.000 0.834 123 D CB 0.304 41.131 40.800 0.045 0.000 0.955 123 D HN -0.005 nan 8.370 nan 0.000 0.465 124 V N 2.048 122.010 119.914 0.081 0.000 2.380 124 V HA 0.285 4.405 4.120 -0.001 0.000 0.286 124 V C -2.405 173.762 176.094 0.122 0.000 1.015 124 V CA -1.421 60.942 62.300 0.106 0.000 0.834 124 V CB 1.845 33.742 31.823 0.124 0.000 1.009 124 V HN -0.010 nan 8.190 nan 0.000 0.428 125 P HA 0.370 nan 4.420 nan 0.000 0.280 125 P C 0.192 177.561 177.300 0.116 0.000 1.386 125 P CA -0.120 63.038 63.100 0.096 0.000 0.899 125 P CB 1.853 33.594 31.700 0.067 0.000 1.098 126 A N 3.218 126.120 122.820 0.136 0.000 2.055 126 A HA 0.439 4.759 4.320 -0.001 0.000 0.205 126 A C 1.694 179.286 177.584 0.014 0.000 1.235 126 A CA 1.175 53.281 52.037 0.114 0.000 0.822 126 A CB -0.893 18.296 19.000 0.313 0.000 0.903 126 A HN 0.555 nan 8.150 nan 0.000 0.473 127 G N -0.299 108.527 108.800 0.042 0.000 4.011 127 G HA2 -0.537 3.423 3.960 -0.001 0.000 0.348 127 G HA3 -0.537 3.423 3.960 -0.001 0.000 0.348 127 G C 1.294 176.197 174.900 0.006 0.000 1.310 127 G CA 2.168 47.280 45.100 0.020 0.000 1.056 127 G HN 1.049 nan 8.290 nan 0.000 0.728 128 D N 0.326 120.706 120.400 -0.033 0.000 2.077 128 D HA 0.457 5.097 4.640 -0.001 0.000 0.193 128 D C 2.408 178.688 176.300 -0.033 0.000 0.989 128 D CA 3.351 57.326 54.000 -0.042 0.000 0.831 128 D CB -0.521 40.233 40.800 -0.076 0.000 0.979 128 D HN 2.536 nan 8.370 nan 0.000 0.449 129 G N -2.583 106.148 108.800 -0.115 0.000 2.347 129 G HA2 0.379 4.338 3.960 -0.001 0.000 0.341 129 G HA3 0.379 4.338 3.960 -0.001 0.000 0.341 129 G C -1.207 173.560 174.900 -0.222 0.000 1.287 129 G CA -0.422 44.664 45.100 -0.024 0.000 0.984 129 G HN 0.604 nan 8.290 nan 0.000 0.526 130 F N -0.058 119.926 119.950 0.056 0.000 2.556 130 F HA 0.522 5.048 4.527 -0.001 0.000 0.327 130 F C 1.144 176.974 175.800 0.049 0.000 1.059 130 F CA -0.884 57.150 58.000 0.056 0.000 0.953 130 F CB 1.709 40.740 39.000 0.053 0.000 1.227 130 F HN 0.381 nan 8.300 nan 0.000 0.478 131 D N 0.961 121.493 120.400 0.220 0.000 2.312 131 D HA 0.190 4.830 4.640 -0.001 0.000 0.211 131 D C 0.179 176.550 176.300 0.117 0.000 0.964 131 D CA 0.858 54.944 54.000 0.144 0.000 0.877 131 D CB 0.284 41.171 40.800 0.146 0.000 0.924 131 D HN 0.409 nan 8.370 nan 0.000 0.515 132 A N 0.070 122.977 122.820 0.145 0.000 2.532 132 A HA 0.476 4.795 4.320 -0.001 0.000 0.296 132 A C -1.291 176.317 177.584 0.041 0.000 1.058 132 A CA -0.596 51.475 52.037 0.057 0.000 0.729 132 A CB 1.537 20.530 19.000 -0.011 0.000 1.285 132 A HN -0.098 nan 8.150 nan 0.000 0.396 133 V N 3.555 123.475 119.914 0.010 0.000 2.448 133 V HA 0.635 4.755 4.120 -0.001 0.000 0.295 133 V C -0.205 175.877 176.094 -0.020 0.000 1.025 133 V CA -0.308 61.968 62.300 -0.040 0.000 0.859 133 V CB 1.381 33.190 31.823 -0.025 0.000 0.988 133 V HN 0.897 nan 8.190 nan 0.000 0.431 134 I N 1.955 122.513 120.570 -0.021 0.000 2.509 134 I HA 0.772 4.942 4.170 -0.001 0.000 0.293 134 I C -0.628 175.526 176.117 0.062 0.000 1.020 134 I CA -0.392 60.923 61.300 0.024 0.000 1.088 134 I CB 1.953 39.959 38.000 0.010 0.000 1.267 134 I HN 0.613 nan 8.210 nan 0.000 0.430 135 C N 7.629 126.979 119.300 0.083 0.000 3.362 135 C HA 0.593 5.052 4.460 -0.001 0.000 0.276 135 C C -0.297 174.755 174.990 0.103 0.000 1.102 135 C CA -0.382 58.704 59.018 0.113 0.000 1.361 135 C CB -0.863 26.909 27.740 0.054 0.000 1.822 135 C HN 0.877 nan 8.230 nan 0.000 0.538 136 L N 2.866 124.136 121.223 0.078 0.000 2.491 136 L HA 0.765 5.105 4.340 -0.001 0.000 0.264 136 L C 1.517 178.285 176.870 -0.170 0.000 1.053 136 L CA 0.045 54.859 54.840 -0.043 0.000 0.858 136 L CB 0.470 42.505 42.059 -0.040 0.000 1.519 136 L HN 0.647 nan 8.230 nan 0.000 0.508 137 G N 0.864 109.328 108.800 -0.560 0.000 2.153 137 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.252 137 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.252 137 G C 0.475 175.358 174.900 -0.028 0.000 0.994 137 G CA 0.703 45.543 45.100 -0.434 0.000 0.698 137 G HN 0.897 nan 8.290 nan 0.000 0.521 138 N N -1.296 117.439 118.700 0.058 0.000 2.727 138 N HA -0.203 4.536 4.740 -0.001 0.000 0.249 138 N C 1.176 176.753 175.510 0.111 0.000 1.048 138 N CA 1.754 54.922 53.050 0.198 0.000 0.714 138 N CB -1.217 37.458 38.487 0.313 0.000 0.959 138 N HN 0.572 nan 8.380 nan 0.000 0.544 139 S N -0.923 114.836 115.700 0.098 0.000 2.446 139 S HA 0.072 4.541 4.470 -0.001 0.000 0.225 139 S C 1.195 175.927 174.600 0.221 0.000 1.016 139 S CA 0.480 58.699 58.200 0.032 0.000 0.943 139 S CB -0.211 63.188 63.200 0.331 0.000 0.786 139 S HN 0.509 nan 8.310 nan 0.000 0.508 140 F N 2.962 123.000 119.950 0.146 0.000 2.202 140 F HA -0.101 4.426 4.527 -0.001 0.000 0.301 140 F C 2.193 178.126 175.800 0.221 0.000 1.082 140 F CA 0.919 58.971 58.000 0.088 0.000 1.313 140 F CB -0.454 38.479 39.000 -0.113 0.000 1.024 140 F HN 0.202 nan 8.300 nan 0.000 0.495 141 A N -1.087 121.895 122.820 0.270 0.000 2.178 141 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 141 A C 1.723 179.439 177.584 0.221 0.000 1.157 141 A CA 1.588 53.818 52.037 0.321 0.000 0.689 141 A CB -1.367 17.933 19.000 0.500 0.000 0.787 141 A HN 0.691 nan 8.150 nan 0.000 0.465 142 H N -1.916 117.269 119.070 0.191 0.000 2.457 142 H HA 0.051 4.606 4.556 -0.001 0.000 0.294 142 H C 0.437 175.773 175.328 0.013 0.000 1.064 142 H CA 0.113 56.178 56.048 0.027 0.000 1.330 142 H CB 0.058 29.846 29.762 0.043 0.000 1.395 142 H HN 0.407 nan 8.280 nan 0.000 0.541 143 L N 4.237 125.543 121.223 0.138 0.000 2.485 143 L HA 0.136 4.475 4.340 -0.001 0.000 0.279 143 L C -2.148 174.818 176.870 0.160 0.000 1.124 143 L CA -1.990 52.902 54.840 0.086 0.000 0.888 143 L CB 0.311 42.353 42.059 -0.027 0.000 1.217 143 L HN -0.070 nan 8.230 nan 0.000 0.464 144 P HA 0.125 nan 4.420 nan 0.000 0.277 144 P C -1.268 176.038 177.300 0.010 0.000 1.271 144 P CA -0.432 62.732 63.100 0.107 0.000 0.795 144 P CB 0.727 32.440 31.700 0.021 0.000 1.101 145 D N -0.861 119.518 120.400 -0.034 0.000 2.477 145 D HA 0.215 4.855 4.640 -0.001 0.000 0.239 145 D C 0.795 177.095 176.300 0.001 0.000 1.102 145 D CA -0.353 53.543 54.000 -0.172 0.000 0.901 145 D CB 0.268 40.972 40.800 -0.159 0.000 1.026 145 D HN 0.025 nan 8.370 nan 0.000 0.515 146 S N 2.819 118.503 115.700 -0.025 0.000 2.338 146 S HA -0.099 4.371 4.470 -0.001 0.000 0.218 146 S C 1.652 176.265 174.600 0.023 0.000 1.032 146 S CA 0.651 58.860 58.200 0.014 0.000 0.999 146 S CB 0.046 63.244 63.200 -0.003 0.000 0.905 146 S HN 0.437 nan 8.310 nan 0.000 0.439 147 K N 0.654 121.051 120.400 -0.005 0.000 2.365 147 K HA 0.109 4.428 4.320 -0.001 0.000 0.199 147 K C 1.553 178.158 176.600 0.008 0.000 1.045 147 K CA 0.828 57.114 56.287 -0.002 0.000 0.962 147 K CB -0.723 31.769 32.500 -0.014 0.000 0.759 147 K HN 0.556 nan 8.250 nan 0.000 0.469 148 G N 2.552 111.368 108.800 0.026 0.000 2.176 148 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 148 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 148 G C 0.313 175.232 174.900 0.031 0.000 0.979 148 G CA 0.627 45.760 45.100 0.055 0.000 0.641 148 G HN 0.482 nan 8.290 nan 0.000 0.530 149 D N -0.040 120.357 120.400 -0.005 0.000 2.431 149 D HA 0.166 4.806 4.640 -0.001 0.000 0.213 149 D C 1.059 177.339 176.300 -0.032 0.000 1.130 149 D CA 0.467 54.464 54.000 -0.005 0.000 0.834 149 D CB -0.359 40.438 40.800 -0.005 0.000 0.985 149 D HN 0.534 nan 8.370 nan 0.000 0.504 150 Q N 0.217 119.950 119.800 -0.111 0.000 2.480 150 Q HA -0.237 4.102 4.340 -0.001 0.000 0.265 150 Q C 1.085 177.020 176.000 -0.107 0.000 1.072 150 Q CA 0.842 56.510 55.803 -0.224 0.000 1.018 150 Q CB -2.079 26.617 28.738 -0.069 0.000 1.433 150 Q HN 0.540 nan 8.270 nan 0.000 0.513 151 S N -1.036 114.617 115.700 -0.078 0.000 2.383 151 S HA -0.171 4.299 4.470 -0.001 0.000 0.227 151 S C 1.409 176.006 174.600 -0.004 0.000 1.026 151 S CA 1.155 59.340 58.200 -0.025 0.000 0.981 151 S CB -0.008 63.181 63.200 -0.018 0.000 0.818 151 S HN 0.506 nan 8.310 nan 0.000 0.472 152 E N 0.969 121.146 120.200 -0.039 0.000 2.110 152 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 152 E C 2.013 178.699 176.600 0.144 0.000 0.988 152 E CA 1.379 57.795 56.400 0.025 0.000 0.804 152 E CB -0.356 29.337 29.700 -0.013 0.000 0.745 152 E HN 0.749 nan 8.360 nan 0.000 0.458 153 H N 0.338 119.433 119.070 0.042 0.000 2.352 153 H HA -0.048 4.508 4.556 -0.001 0.000 0.299 153 H C 2.348 177.753 175.328 0.128 0.000 1.097 153 H CA 0.881 57.016 56.048 0.145 0.000 1.311 153 H CB 0.121 29.949 29.762 0.110 0.000 1.377 153 H HN 0.021 nan 8.280 nan 0.000 0.504 154 R N 0.197 120.794 120.500 0.162 0.000 2.081 154 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 154 R C 2.320 178.635 176.300 0.026 0.000 1.131 154 R CA 1.097 57.223 56.100 0.043 0.000 0.960 154 R CB -0.323 29.986 30.300 0.016 0.000 0.856 154 R HN 0.173 nan 8.270 nan 0.000 0.436 155 L N 0.840 122.099 121.223 0.059 0.000 2.056 155 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 155 L C 2.261 179.177 176.870 0.078 0.000 1.078 155 L CA 1.812 56.684 54.840 0.053 0.000 0.749 155 L CB -0.627 41.470 42.059 0.064 0.000 0.901 155 L HN 0.141 nan 8.230 nan 0.000 0.433 156 A N -0.430 122.483 122.820 0.155 0.000 1.858 156 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 156 A C 2.263 179.872 177.584 0.041 0.000 1.190 156 A CA 2.100 54.266 52.037 0.214 0.000 0.617 156 A CB -1.005 18.224 19.000 0.382 0.000 0.827 156 A HN 0.466 nan 8.150 nan 0.000 0.443 157 L N -0.567 120.628 121.223 -0.046 0.000 2.083 157 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 157 L C 2.663 179.348 176.870 -0.309 0.000 1.083 157 L CA 1.923 56.566 54.840 -0.330 0.000 0.752 157 L CB -0.441 41.336 42.059 -0.470 0.000 0.899 157 L HN 0.541 nan 8.230 nan 0.000 0.433 158 K N 0.349 120.632 120.400 -0.195 0.000 2.002 158 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 158 K C 1.928 178.442 176.600 -0.143 0.000 1.048 158 K CA 1.739 57.914 56.287 -0.187 0.000 0.930 158 K CB -0.011 32.431 32.500 -0.096 0.000 0.714 158 K HN 0.258 nan 8.250 nan 0.000 0.438 159 N N 1.110 119.773 118.700 -0.061 0.000 2.166 159 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 159 N C 1.913 177.404 175.510 -0.031 0.000 1.019 159 N CA 1.297 54.341 53.050 -0.009 0.000 0.856 159 N CB -0.229 38.296 38.487 0.064 0.000 0.993 159 N HN 0.297 nan 8.380 nan 0.000 0.426 160 I N 0.925 121.438 120.570 -0.095 0.000 2.286 160 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 160 I C 2.212 178.246 176.117 -0.140 0.000 1.115 160 I CA 0.906 62.129 61.300 -0.128 0.000 1.392 160 I CB -0.238 37.602 38.000 -0.268 0.000 1.065 160 I HN 0.074 nan 8.210 nan 0.000 0.418 161 A N 0.685 123.346 122.820 -0.265 0.000 1.930 161 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 161 A C 2.417 179.964 177.584 -0.062 0.000 1.175 161 A CA 1.752 53.588 52.037 -0.335 0.000 0.627 161 A CB -0.760 17.643 19.000 -0.995 0.000 0.815 161 A HN 0.513 nan 8.150 nan 0.000 0.443 162 S N -1.525 114.143 115.700 -0.054 0.000 2.537 162 S HA -0.092 4.377 4.470 -0.001 0.000 0.240 162 S C 1.532 176.189 174.600 0.095 0.000 0.981 162 S CA 1.587 59.807 58.200 0.035 0.000 0.948 162 S CB -0.352 62.862 63.200 0.024 0.000 0.759 162 S HN 0.303 nan 8.310 nan 0.000 0.531 163 M N 1.434 121.094 119.600 0.100 0.000 2.514 163 M HA 0.329 4.809 4.480 -0.001 0.000 0.258 163 M C -0.139 176.316 176.300 0.258 0.000 1.119 163 M CA 0.046 55.456 55.300 0.182 0.000 1.111 163 M CB 0.175 32.833 32.600 0.097 0.000 1.390 163 M HN 0.108 nan 8.290 nan 0.000 0.475 164 V N 2.599 122.632 119.914 0.198 0.000 2.432 164 V HA 0.229 4.348 4.120 -0.001 0.000 0.271 164 V C 0.431 176.630 176.094 0.175 0.000 1.046 164 V CA -0.799 61.626 62.300 0.207 0.000 0.945 164 V CB 0.393 32.348 31.823 0.220 0.000 0.992 164 V HN 0.408 nan 8.190 nan 0.000 0.471 165 R N 5.220 125.810 120.500 0.150 0.000 2.694 165 R HA 0.301 4.640 4.340 -0.001 0.000 0.268 165 R C -2.657 173.686 176.300 0.072 0.000 1.061 165 R CA -1.431 54.725 56.100 0.094 0.000 1.133 165 R CB -0.371 29.967 30.300 0.062 0.000 1.020 165 R HN 0.356 nan 8.270 nan 0.000 0.475 166 P HA -0.014 nan 4.420 nan 0.000 0.262 166 P C 0.346 177.659 177.300 0.022 0.000 1.182 166 P CA 1.651 64.772 63.100 0.035 0.000 0.761 166 P CB 0.698 32.417 31.700 0.031 0.000 0.795 167 G N 2.061 110.862 108.800 0.001 0.000 2.159 167 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.256 167 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.256 167 G C 0.623 175.523 174.900 0.001 0.000 0.977 167 G CA -0.180 44.920 45.100 -0.000 0.000 0.652 167 G HN 0.870 nan 8.290 nan 0.000 0.531 168 G N -1.100 107.701 108.800 0.002 0.000 2.557 168 G HA2 0.689 4.649 3.960 -0.001 0.000 0.292 168 G HA3 0.689 4.649 3.960 -0.001 0.000 0.292 168 G C -0.483 174.385 174.900 -0.052 0.000 1.237 168 G CA -0.251 44.855 45.100 0.009 0.000 0.978 168 G HN 0.944 nan 8.290 nan 0.000 0.498 169 L N -0.675 120.515 121.223 -0.056 0.000 2.346 169 L HA 0.768 5.107 4.340 -0.001 0.000 0.274 169 L C -1.145 175.705 176.870 -0.032 0.000 1.007 169 L CA -0.983 53.782 54.840 -0.125 0.000 0.818 169 L CB 1.988 43.898 42.059 -0.247 0.000 1.284 169 L HN 0.405 nan 8.230 nan 0.000 0.424 170 L N 5.614 126.829 121.223 -0.014 0.000 2.406 170 L HA 0.618 4.957 4.340 -0.001 0.000 0.270 170 L C -1.509 175.390 176.870 0.048 0.000 0.982 170 L CA -0.312 54.560 54.840 0.054 0.000 0.843 170 L CB 1.806 43.974 42.059 0.181 0.000 1.225 170 L HN 0.311 nan 8.230 nan 0.000 0.412 171 V N 7.001 126.952 119.914 0.063 0.000 2.293 171 V HA 0.493 4.612 4.120 -0.001 0.000 0.275 171 V C 0.010 176.187 176.094 0.137 0.000 1.021 171 V CA -0.306 62.078 62.300 0.141 0.000 0.815 171 V CB 1.034 32.972 31.823 0.192 0.000 1.025 171 V HN 0.741 nan 8.190 nan 0.000 0.448 172 I N 4.850 125.496 120.570 0.128 0.000 2.569 172 I HA 0.681 4.850 4.170 -0.001 0.000 0.296 172 I C -1.116 175.065 176.117 0.106 0.000 1.028 172 I CA -0.257 61.092 61.300 0.082 0.000 1.082 172 I CB 2.263 40.257 38.000 -0.010 0.000 1.264 172 I HN 0.781 nan 8.210 nan 0.000 0.429 173 D N 4.349 124.783 120.400 0.056 0.000 2.636 173 D HA 0.577 5.217 4.640 -0.001 0.000 0.275 173 D C -1.468 174.796 176.300 -0.060 0.000 1.130 173 D CA -0.300 53.694 54.000 -0.011 0.000 1.031 173 D CB 1.673 42.532 40.800 0.097 0.000 1.451 173 D HN 0.679 nan 8.370 nan 0.000 0.505 174 H N -3.363 115.716 119.070 0.016 0.000 3.060 174 H HA 0.506 5.061 4.556 -0.001 0.000 0.330 174 H C -0.614 174.677 175.328 -0.062 0.000 1.305 174 H CA -0.939 55.102 56.048 -0.012 0.000 1.209 174 H CB 0.700 30.331 29.762 -0.218 0.000 1.913 174 H HN 0.315 nan 8.280 nan 0.000 0.534 175 R N 0.524 120.941 120.500 -0.139 0.000 2.863 175 R HA 0.071 4.411 4.340 -0.001 0.000 0.273 175 R C 0.080 176.066 176.300 -0.523 0.000 1.057 175 R CA -0.447 55.210 56.100 -0.739 0.000 1.191 175 R CB 0.221 29.868 30.300 -1.088 0.000 1.104 175 R HN 0.656 nan 8.270 nan 0.000 0.519 176 N N 1.380 119.710 118.700 -0.617 0.000 2.663 176 N HA -0.023 4.716 4.740 -0.001 0.000 0.250 176 N C -0.190 175.193 175.510 -0.213 0.000 1.129 176 N CA 0.214 53.100 53.050 -0.273 0.000 0.995 176 N CB 0.139 38.351 38.487 -0.458 0.000 1.324 176 N HN 0.431 nan 8.380 nan 0.000 0.512 177 Y N 1.173 121.533 120.300 0.100 0.000 2.457 177 Y HA -0.001 4.548 4.550 -0.001 0.000 0.292 177 Y C 1.419 177.357 175.900 0.063 0.000 1.125 177 Y CA 0.448 58.570 58.100 0.037 0.000 1.254 177 Y CB 0.179 38.636 38.460 -0.006 0.000 1.012 177 Y HN 0.438 nan 8.280 nan 0.000 0.555 178 D N -1.130 119.416 120.400 0.243 0.000 2.149 178 D HA -0.254 4.385 4.640 -0.001 0.000 0.198 178 D C 1.705 178.097 176.300 0.153 0.000 0.990 178 D CA 1.518 55.627 54.000 0.182 0.000 0.839 178 D CB -0.441 40.476 40.800 0.196 0.000 0.948 178 D HN 0.410 nan 8.370 nan 0.000 0.460 179 Y N 0.558 120.877 120.300 0.032 0.000 2.286 179 Y HA 0.057 4.607 4.550 -0.001 0.000 0.293 179 Y C 1.851 177.727 175.900 -0.039 0.000 1.124 179 Y CA 0.871 58.957 58.100 -0.023 0.000 1.178 179 Y CB 0.028 38.439 38.460 -0.082 0.000 1.010 179 Y HN -0.072 nan 8.280 nan 0.000 0.536 180 I N -0.303 120.321 120.570 0.090 0.000 2.394 180 I HA -0.293 3.876 4.170 -0.001 0.000 0.251 180 I C 2.036 178.133 176.117 -0.033 0.000 1.136 180 I CA 1.039 62.349 61.300 0.016 0.000 1.425 180 I CB -0.259 37.789 38.000 0.080 0.000 1.079 180 I HN 0.272 nan 8.210 nan 0.000 0.425 181 L N -0.450 120.777 121.223 0.007 0.000 2.093 181 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 181 L C 2.690 179.515 176.870 -0.076 0.000 1.085 181 L CA 1.131 55.957 54.840 -0.023 0.000 0.755 181 L CB -0.494 41.567 42.059 0.004 0.000 0.904 181 L HN 0.222 nan 8.230 nan 0.000 0.435 182 S N -0.544 115.084 115.700 -0.120 0.000 2.371 182 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 182 S C 2.022 176.487 174.600 -0.225 0.000 1.029 182 S CA 1.875 59.977 58.200 -0.164 0.000 0.978 182 S CB -0.147 62.939 63.200 -0.190 0.000 0.833 182 S HN 0.604 nan 8.310 nan 0.000 0.466 183 T N -2.798 111.552 114.554 -0.340 0.000 3.057 183 T HA 0.358 4.708 4.350 -0.001 0.000 0.254 183 T C 1.595 176.189 174.700 -0.178 0.000 1.094 183 T CA 1.049 62.964 62.100 -0.308 0.000 1.088 183 T CB -0.226 68.362 68.868 -0.466 0.000 0.934 183 T HN 0.902 nan 8.240 nan 0.000 0.497 184 G N 0.469 109.184 108.800 -0.142 0.000 2.155 184 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 184 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 184 G C 0.146 174.996 174.900 -0.083 0.000 0.983 184 G CA 0.061 45.105 45.100 -0.093 0.000 0.676 184 G HN 0.805 nan 8.290 nan 0.000 0.528 185 C N -0.266 118.980 119.300 -0.091 0.000 2.797 185 C HA 0.871 5.331 4.460 -0.001 0.000 0.306 185 C C 0.439 175.397 174.990 -0.053 0.000 1.207 185 C CA -0.219 58.755 59.018 -0.073 0.000 1.507 185 C CB 1.830 29.531 27.740 -0.066 0.000 2.028 185 C HN 1.302 nan 8.230 nan 0.000 0.475 186 A N 3.613 126.388 122.820 -0.075 0.000 2.316 186 A HA 0.695 5.015 4.320 -0.001 0.000 0.324 186 A C -2.313 175.214 177.584 -0.094 0.000 1.375 186 A CA -1.030 50.951 52.037 -0.094 0.000 0.882 186 A CB -0.061 18.856 19.000 -0.137 0.000 1.152 186 A HN 0.757 nan 8.150 nan 0.000 0.512 187 P HA 0.164 nan 4.420 nan 0.000 0.253 187 P C -2.109 175.157 177.300 -0.056 0.000 1.159 187 P CA 0.183 63.250 63.100 -0.056 0.000 0.779 187 P CB -0.448 31.216 31.700 -0.061 0.000 0.745 188 P HA 0.313 nan 4.420 nan 0.000 0.280 188 P C 0.951 178.265 177.300 0.024 0.000 1.300 188 P CA 0.513 63.601 63.100 -0.020 0.000 0.785 188 P CB -0.083 31.593 31.700 -0.041 0.000 0.874 189 G N 0.950 109.790 108.800 0.067 0.000 2.213 189 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.226 189 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.226 189 G C 0.755 175.693 174.900 0.062 0.000 0.992 189 G CA 0.481 45.628 45.100 0.079 0.000 0.632 189 G HN 1.099 nan 8.290 nan 0.000 0.511 190 K N 0.783 121.203 120.400 0.032 0.000 2.081 190 K HA 0.574 4.894 4.320 -0.001 0.000 0.230 190 K C 0.368 177.011 176.600 0.071 0.000 1.199 190 K CA 0.438 56.730 56.287 0.009 0.000 1.130 190 K CB -0.358 32.106 32.500 -0.060 0.000 1.386 190 K HN 0.557 nan 8.250 nan 0.000 0.280 191 N N 0.694 119.453 118.700 0.098 0.000 2.725 191 N HA 0.625 5.365 4.740 -0.001 0.000 0.312 191 N C 0.647 176.154 175.510 -0.006 0.000 1.295 191 N CA 0.023 53.157 53.050 0.139 0.000 0.914 191 N CB 1.325 39.892 38.487 0.132 0.000 1.177 191 N HN 0.478 nan 8.380 nan 0.000 0.601 192 I N -3.787 116.678 120.570 -0.176 0.000 5.167 192 I HA 0.193 4.363 4.170 -0.001 0.000 0.380 192 I C 0.114 176.099 176.117 -0.219 0.000 1.141 192 I CA -0.317 60.834 61.300 -0.248 0.000 1.534 192 I CB 0.108 37.757 38.000 -0.586 0.000 2.035 192 I HN 0.189 nan 8.210 nan 0.000 0.670 193 Y N 1.668 121.844 120.300 -0.206 0.000 2.347 193 Y HA 0.363 4.912 4.550 -0.001 0.000 0.294 193 Y C 1.111 176.950 175.900 -0.101 0.000 1.117 193 Y CA 1.542 59.427 58.100 -0.358 0.000 1.184 193 Y CB -0.100 37.975 38.460 -0.641 0.000 1.047 193 Y HN 0.293 nan 8.280 nan 0.000 0.546 194 Y N -1.309 119.049 120.300 0.097 0.000 2.482 194 Y HA 0.698 5.248 4.550 -0.001 0.000 0.334 194 Y C -0.378 175.565 175.900 0.071 0.000 1.091 194 Y CA -1.946 56.207 58.100 0.088 0.000 1.027 194 Y CB -0.032 38.464 38.460 0.060 0.000 1.306 194 Y HN -0.107 nan 8.280 nan 0.000 0.446 195 K N 1.704 122.143 120.400 0.064 0.000 2.292 195 K HA 0.713 5.032 4.320 -0.001 0.000 0.290 195 K C 0.373 177.004 176.600 0.052 0.000 1.083 195 K CA 0.132 56.453 56.287 0.057 0.000 0.918 195 K CB -0.099 32.430 32.500 0.050 0.000 1.089 195 K HN 2.466 nan 8.250 nan 0.000 0.473 196 S N 0.681 116.420 115.700 0.065 0.000 2.549 196 S HA 0.452 4.922 4.470 -0.001 0.000 0.283 196 S C 0.950 175.586 174.600 0.060 0.000 1.320 196 S CA 0.230 58.472 58.200 0.070 0.000 1.058 196 S CB -0.055 63.214 63.200 0.116 0.000 0.882 196 S HN 0.996 nan 8.310 nan 0.000 0.498 197 D N 0.383 120.813 120.400 0.050 0.000 2.479 197 D HA 0.546 5.186 4.640 -0.001 0.000 0.218 197 D C 0.197 176.527 176.300 0.049 0.000 1.177 197 D CA 0.526 54.552 54.000 0.043 0.000 0.830 197 D CB -0.621 40.197 40.800 0.030 0.000 1.014 197 D HN 1.157 nan 8.370 nan 0.000 0.503 198 L N 0.149 121.415 121.223 0.070 0.000 2.334 198 L HA 0.859 5.198 4.340 -0.001 0.000 0.276 198 L C 0.759 177.682 176.870 0.088 0.000 1.014 198 L CA -0.833 54.056 54.840 0.082 0.000 0.815 198 L CB 0.973 43.098 42.059 0.110 0.000 1.268 198 L HN 0.078 nan 8.230 nan 0.000 0.428 199 T N 3.116 117.710 114.554 0.067 0.000 2.779 199 T HA 0.459 4.808 4.350 -0.001 0.000 0.296 199 T C -0.070 174.671 174.700 0.068 0.000 0.938 199 T CA 0.137 62.268 62.100 0.051 0.000 1.119 199 T CB -0.200 68.680 68.868 0.020 0.000 0.891 199 T HN 0.661 nan 8.240 nan 0.000 0.526 200 K N 2.767 123.209 120.400 0.069 0.000 2.427 200 K HA 0.394 4.713 4.320 -0.001 0.000 0.252 200 K C -1.509 175.102 176.600 0.018 0.000 0.931 200 K CA -1.012 55.321 56.287 0.077 0.000 0.793 200 K CB 1.885 34.477 32.500 0.154 0.000 1.211 200 K HN 0.396 nan 8.250 nan 0.000 0.426 201 D N 3.004 123.396 120.400 -0.013 0.000 2.440 201 D HA 0.354 4.994 4.640 -0.001 0.000 0.239 201 D C -0.502 175.732 176.300 -0.109 0.000 1.084 201 D CA -0.261 53.707 54.000 -0.054 0.000 0.843 201 D CB 1.074 41.843 40.800 -0.053 0.000 1.097 201 D HN 0.306 nan 8.370 nan 0.000 0.531 202 I N 1.576 122.054 120.570 -0.153 0.000 2.354 202 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 202 I C 0.236 176.224 176.117 -0.216 0.000 0.989 202 I CA -0.387 60.748 61.300 -0.275 0.000 1.188 202 I CB 1.602 39.383 38.000 -0.365 0.000 1.342 202 I HN 0.014 nan 8.210 nan 0.000 0.457 203 T N 4.336 118.757 114.554 -0.223 0.000 2.749 203 T HA 0.301 4.650 4.350 -0.001 0.000 0.287 203 T C 0.038 174.638 174.700 -0.165 0.000 0.970 203 T CA -0.379 61.627 62.100 -0.156 0.000 0.980 203 T CB 0.974 69.770 68.868 -0.120 0.000 0.924 203 T HN 0.478 nan 8.240 nan 0.000 0.456 204 T N 3.191 117.668 114.554 -0.128 0.000 2.767 204 T HA 0.460 4.810 4.350 -0.001 0.000 0.284 204 T C -0.024 174.631 174.700 -0.075 0.000 0.973 204 T CA -0.607 61.428 62.100 -0.108 0.000 0.996 204 T CB 0.880 69.689 68.868 -0.098 0.000 0.927 204 T HN 0.414 nan 8.240 nan 0.000 0.456 205 S N 2.435 118.099 115.700 -0.060 0.000 2.498 205 S HA 0.530 4.999 4.470 -0.001 0.000 0.317 205 S C -0.249 174.327 174.600 -0.040 0.000 1.090 205 S CA -0.716 57.456 58.200 -0.046 0.000 1.089 205 S CB 1.085 64.261 63.200 -0.040 0.000 0.997 205 S HN 0.504 nan 8.310 nan 0.000 0.470 206 V N 4.357 124.245 119.914 -0.044 0.000 2.435 206 V HA 0.500 4.620 4.120 -0.001 0.000 0.290 206 V C -0.539 175.529 176.094 -0.043 0.000 1.030 206 V CA -0.746 61.524 62.300 -0.050 0.000 0.881 206 V CB 1.415 33.206 31.823 -0.053 0.000 0.983 206 V HN 0.706 nan 8.190 nan 0.000 0.445 207 L N 5.247 126.444 121.223 -0.043 0.000 2.298 207 L HA 0.673 5.012 4.340 -0.001 0.000 0.284 207 L C 0.089 176.955 176.870 -0.007 0.000 1.013 207 L CA 0.466 55.296 54.840 -0.017 0.000 0.824 207 L CB 1.755 43.818 42.059 0.007 0.000 1.221 207 L HN 0.745 nan 8.230 nan 0.000 0.418 208 T N 4.217 118.762 114.554 -0.015 0.000 2.771 208 T HA 0.539 4.889 4.350 -0.001 0.000 0.281 208 T C -0.450 174.233 174.700 -0.029 0.000 0.982 208 T CA -0.460 61.629 62.100 -0.019 0.000 0.978 208 T CB 1.516 70.367 68.868 -0.028 0.000 0.930 208 T HN 0.282 nan 8.240 nan 0.000 0.447 209 V N 5.121 125.005 119.914 -0.049 0.000 2.293 209 V HA 0.332 4.452 4.120 -0.001 0.000 0.275 209 V C 0.098 176.146 176.094 -0.076 0.000 1.021 209 V CA -0.873 61.369 62.300 -0.098 0.000 0.815 209 V CB 0.159 31.842 31.823 -0.234 0.000 1.025 209 V HN 1.008 nan 8.190 nan 0.000 0.448 210 N N 4.258 122.925 118.700 -0.054 0.000 2.780 210 N HA -0.194 4.546 4.740 -0.001 0.000 0.247 210 N C 0.777 176.271 175.510 -0.028 0.000 1.076 210 N CA 1.029 54.056 53.050 -0.039 0.000 0.688 210 N CB -1.252 37.210 38.487 -0.042 0.000 0.957 210 N HN 1.000 nan 8.380 nan 0.000 0.551 211 N N -1.071 117.613 118.700 -0.026 0.000 2.900 211 N HA -0.256 4.483 4.740 -0.001 0.000 0.240 211 N C -0.370 175.131 175.510 -0.015 0.000 0.953 211 N CA 2.132 55.171 53.050 -0.019 0.000 0.950 211 N CB -0.369 38.110 38.487 -0.014 0.000 1.102 211 N HN 0.686 nan 8.380 nan 0.000 0.593 212 K N 0.481 120.872 120.400 -0.016 0.000 2.240 212 K HA 0.622 4.941 4.320 -0.001 0.000 0.271 212 K C -0.227 176.366 176.600 -0.013 0.000 1.018 212 K CA -0.037 56.248 56.287 -0.004 0.000 0.874 212 K CB 0.760 33.267 32.500 0.012 0.000 1.098 212 K HN 0.264 nan 8.250 nan 0.000 0.458 213 A N 3.242 126.040 122.820 -0.037 0.000 2.587 213 A HA -0.070 4.250 4.320 -0.001 0.000 0.235 213 A C 0.219 177.728 177.584 -0.125 0.000 1.044 213 A CA 0.554 52.535 52.037 -0.095 0.000 0.754 213 A CB 0.017 18.932 19.000 -0.141 0.000 0.968 213 A HN 1.023 nan 8.150 nan 0.000 0.509 214 H N 1.109 120.018 119.070 -0.269 0.000 3.067 214 H HA 0.506 5.061 4.556 -0.001 0.000 0.241 214 H C -0.102 175.002 175.328 -0.373 0.000 0.961 214 H CA 0.891 56.762 56.048 -0.295 0.000 1.123 214 H CB 0.382 30.069 29.762 -0.126 0.000 1.448 214 H HN 0.697 nan 8.280 nan 0.000 0.457 215 M N 0.848 120.255 119.600 -0.322 0.000 2.389 215 M HA 0.375 4.854 4.480 -0.001 0.000 0.291 215 M C -2.205 173.991 176.300 -0.174 0.000 1.128 215 M CA -0.652 54.464 55.300 -0.308 0.000 0.942 215 M CB 1.637 34.089 32.600 -0.248 0.000 1.783 215 M HN -0.139 nan 8.290 nan 0.000 0.501 216 V N 2.982 122.815 119.914 -0.135 0.000 2.495 216 V HA 0.680 4.799 4.120 -0.001 0.000 0.298 216 V C -0.316 175.830 176.094 0.087 0.000 1.031 216 V CA -0.322 61.957 62.300 -0.036 0.000 0.871 216 V CB 2.088 33.889 31.823 -0.037 0.000 0.988 216 V HN 0.917 nan 8.190 nan 0.000 0.432 217 T N 6.309 120.897 114.554 0.057 0.000 2.829 217 T HA 0.670 5.019 4.350 -0.001 0.000 0.280 217 T C -0.612 174.116 174.700 0.046 0.000 0.999 217 T CA -0.378 61.770 62.100 0.080 0.000 0.983 217 T CB 1.123 69.999 68.868 0.014 0.000 0.968 217 T HN 0.354 nan 8.240 nan 0.000 0.446 218 L N 2.977 124.251 121.223 0.085 0.000 2.333 218 L HA 0.483 4.823 4.340 -0.001 0.000 0.280 218 L C -0.445 176.309 176.870 -0.193 0.000 1.004 218 L CA -0.889 53.881 54.840 -0.117 0.000 0.820 218 L CB 1.617 43.562 42.059 -0.190 0.000 1.247 218 L HN 0.558 nan 8.230 nan 0.000 0.416 219 D N 3.432 123.659 120.400 -0.288 0.000 2.443 219 D HA 0.238 4.877 4.640 -0.001 0.000 0.221 219 D C -0.841 175.236 176.300 -0.371 0.000 1.097 219 D CA -0.212 53.639 54.000 -0.248 0.000 0.865 219 D CB 1.066 41.775 40.800 -0.151 0.000 1.034 219 D HN 0.222 nan 8.370 nan 0.000 0.511 220 Y N 0.982 120.948 120.300 -0.557 0.000 2.336 220 Y HA 0.207 4.756 4.550 -0.001 0.000 0.335 220 Y C 1.165 176.876 175.900 -0.314 0.000 1.046 220 Y CA -0.117 57.661 58.100 -0.536 0.000 1.198 220 Y CB 1.177 39.049 38.460 -0.981 0.000 1.182 220 Y HN -0.000 nan 8.280 nan 0.000 0.502 221 T N 3.678 118.223 114.554 -0.013 0.000 2.863 221 T HA 0.634 4.984 4.350 -0.001 0.000 0.285 221 T C -1.118 173.621 174.700 0.064 0.000 1.009 221 T CA -0.675 61.444 62.100 0.031 0.000 0.989 221 T CB 1.798 70.657 68.868 -0.015 0.000 1.004 221 T HN 0.453 nan 8.240 nan 0.000 0.455 222 V N 1.210 121.172 119.914 0.079 0.000 3.130 222 V HA 0.881 5.001 4.120 -0.001 0.000 0.310 222 V C -0.277 175.798 176.094 -0.031 0.000 1.158 222 V CA -0.374 61.959 62.300 0.054 0.000 1.029 222 V CB 1.760 33.660 31.823 0.129 0.000 1.057 222 V HN 1.124 nan 8.190 nan 0.000 0.436 236 S N 1.664 117.510 115.700 0.244 0.000 2.621 236 S HA 0.803 5.273 4.470 -0.001 0.000 0.302 236 S C -0.723 173.986 174.600 0.181 0.000 1.093 236 S CA -0.739 57.578 58.200 0.196 0.000 1.017 236 S CB 2.399 65.717 63.200 0.197 0.000 1.077 236 S HN 0.251 nan 8.310 nan 0.000 0.517 237 K N 0.647 121.159 120.400 0.186 0.000 2.551 237 K HA 0.698 5.018 4.320 -0.001 0.000 0.269 237 K C -1.510 175.246 176.600 0.259 0.000 0.949 237 K CA -0.898 55.501 56.287 0.186 0.000 0.849 237 K CB 1.467 34.010 32.500 0.073 0.000 1.411 237 K HN 0.551 nan 8.250 nan 0.000 0.432 238 F N -1.107 118.908 119.950 0.109 0.000 2.629 238 F HA 0.744 5.270 4.527 -0.001 0.000 0.316 238 F C -1.255 174.621 175.800 0.125 0.000 1.081 238 F CA -1.151 56.901 58.000 0.086 0.000 0.954 238 F CB 1.698 40.755 39.000 0.095 0.000 1.337 238 F HN 0.738 nan 8.300 nan 0.000 0.474 239 R N 1.690 122.245 120.500 0.092 0.000 2.740 239 R HA 0.892 5.231 4.340 -0.001 0.000 0.273 239 R C -2.348 174.020 176.300 0.113 0.000 0.998 239 R CA -1.016 55.097 56.100 0.023 0.000 0.900 239 R CB 2.214 32.511 30.300 -0.005 0.000 1.223 239 R HN 0.884 nan 8.270 nan 0.000 0.466 240 L N 0.803 122.116 121.223 0.149 0.000 2.393 240 L HA 0.591 4.930 4.340 -0.001 0.000 0.260 240 L C -0.680 176.208 176.870 0.031 0.000 1.002 240 L CA -0.981 53.897 54.840 0.063 0.000 0.818 240 L CB 2.951 45.090 42.059 0.134 0.000 1.369 240 L HN 0.777 nan 8.230 nan 0.000 0.412 241 S N -0.133 115.463 115.700 -0.174 0.000 2.600 241 S HA 0.812 5.281 4.470 -0.001 0.000 0.300 241 S C -1.612 172.798 174.600 -0.316 0.000 1.087 241 S CA -0.506 57.638 58.200 -0.092 0.000 0.965 241 S CB 1.710 64.872 63.200 -0.062 0.000 1.089 241 S HN 0.309 nan 8.310 nan 0.000 0.496 242 Y N 0.034 120.358 120.300 0.041 0.000 2.553 242 Y HA 0.416 4.965 4.550 -0.001 0.000 0.347 242 Y C -0.944 174.859 175.900 -0.161 0.000 1.019 242 Y CA -1.100 57.018 58.100 0.030 0.000 1.032 242 Y CB 0.930 39.433 38.460 0.073 0.000 1.284 242 Y HN 0.697 nan 8.280 nan 0.000 0.466 243 Y N 5.761 125.992 120.300 -0.115 0.000 2.425 243 Y HA 0.373 4.922 4.550 -0.001 0.000 0.347 243 Y C -2.279 173.249 175.900 -0.620 0.000 0.976 243 Y CA -3.094 54.815 58.100 -0.319 0.000 1.190 243 Y CB 1.176 39.483 38.460 -0.255 0.000 1.136 243 Y HN 0.262 nan 8.280 nan 0.000 0.517 244 P HA -0.030 nan 4.420 nan 0.000 0.259 244 P C -0.826 176.178 177.300 -0.492 0.000 1.635 244 P CA 0.480 62.899 63.100 -1.136 0.000 1.199 244 P CB -0.179 31.093 31.700 -0.713 0.000 1.850 245 H N 1.834 120.843 119.070 -0.102 0.000 2.767 245 H HA 0.103 4.659 4.556 -0.001 0.000 0.316 245 H C 0.432 175.774 175.328 0.025 0.000 1.059 245 H CA 0.061 56.157 56.048 0.080 0.000 1.461 245 H CB 0.591 30.297 29.762 -0.094 0.000 1.475 245 H HN 0.381 nan 8.280 nan 0.000 0.531 246 C N 4.823 124.252 119.300 0.216 0.000 2.350 246 C HA -0.016 4.444 4.460 -0.001 0.000 0.348 246 C C 2.236 177.318 174.990 0.153 0.000 1.260 246 C CA -0.765 58.353 59.018 0.167 0.000 1.966 246 C CB 0.402 28.229 27.740 0.146 0.000 2.380 246 C HN 0.815 nan 8.230 nan 0.000 0.535 247 L N 4.399 125.682 121.223 0.100 0.000 2.030 247 L HA -0.249 4.091 4.340 -0.001 0.000 0.222 247 L C 2.443 179.380 176.870 0.112 0.000 1.082 247 L CA 2.865 57.725 54.840 0.032 0.000 0.785 247 L CB -0.964 40.825 42.059 -0.450 0.000 0.895 247 L HN 0.848 nan 8.230 nan 0.000 0.439 248 A N -1.165 121.694 122.820 0.065 0.000 1.851 248 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 248 A C 2.474 180.119 177.584 0.103 0.000 1.195 248 A CA 2.894 54.970 52.037 0.065 0.000 0.622 248 A CB -1.318 17.714 19.000 0.053 0.000 0.831 248 A HN 0.699 nan 8.150 nan 0.000 0.444 249 S N -1.557 114.228 115.700 0.142 0.000 2.383 249 S HA -0.138 4.332 4.470 -0.001 0.000 0.227 249 S C 1.864 176.555 174.600 0.151 0.000 1.026 249 S CA 1.411 59.701 58.200 0.149 0.000 0.981 249 S CB -0.724 62.595 63.200 0.197 0.000 0.818 249 S HN 0.453 nan 8.310 nan 0.000 0.472 250 F N 2.981 122.971 119.950 0.068 0.000 2.134 250 F HA -0.042 4.484 4.527 -0.001 0.000 0.299 250 F C 2.571 178.403 175.800 0.053 0.000 1.097 250 F CA 1.799 59.784 58.000 -0.025 0.000 1.264 250 F CB -0.991 37.952 39.000 -0.095 0.000 1.001 250 F HN 0.172 nan 8.300 nan 0.000 0.479 251 T N 0.306 115.037 114.554 0.295 0.000 2.759 251 T HA -0.265 4.084 4.350 -0.001 0.000 0.269 251 T C 1.719 176.436 174.700 0.029 0.000 1.042 251 T CA 1.827 64.058 62.100 0.218 0.000 1.140 251 T CB -0.461 68.420 68.868 0.022 0.000 0.864 251 T HN 0.636 nan 8.240 nan 0.000 0.455 252 E N 0.317 120.513 120.200 -0.007 0.000 2.230 252 E HA 0.013 4.362 4.350 -0.001 0.000 0.192 252 E C 2.117 178.677 176.600 -0.067 0.000 0.987 252 E CA 0.345 56.733 56.400 -0.020 0.000 0.841 252 E CB -0.390 29.308 29.700 -0.003 0.000 0.783 252 E HN 0.244 nan 8.360 nan 0.000 0.481 253 L N 1.150 122.278 121.223 -0.158 0.000 2.027 253 L HA -0.093 4.247 4.340 -0.001 0.000 0.206 253 L C 2.442 179.090 176.870 -0.370 0.000 1.074 253 L CA 1.213 55.893 54.840 -0.266 0.000 0.745 253 L CB -0.403 41.427 42.059 -0.382 0.000 0.898 253 L HN 0.205 nan 8.230 nan 0.000 0.433 254 V N -1.273 118.346 119.914 -0.491 0.000 2.667 254 V HA -0.249 3.870 4.120 -0.001 0.000 0.252 254 V C 2.298 178.357 176.094 -0.059 0.000 1.065 254 V CA 1.464 63.516 62.300 -0.413 0.000 1.083 254 V CB -0.042 31.520 31.823 -0.434 0.000 0.692 254 V HN 0.600 nan 8.190 nan 0.000 0.468 255 Q N -0.075 119.771 119.800 0.076 0.000 2.137 255 Q HA -0.175 4.164 4.340 -0.001 0.000 0.198 255 Q C 2.100 178.181 176.000 0.135 0.000 0.960 255 Q CA 1.682 57.613 55.803 0.214 0.000 0.847 255 Q CB -0.082 28.762 28.738 0.176 0.000 0.915 255 Q HN 0.905 nan 8.270 nan 0.000 0.448 256 E N 0.130 120.339 120.200 0.015 0.000 2.418 256 E HA -0.068 4.282 4.350 -0.001 0.000 0.197 256 E C 1.626 178.190 176.600 -0.061 0.000 1.026 256 E CA 0.714 57.109 56.400 -0.007 0.000 0.862 256 E CB -0.044 29.639 29.700 -0.029 0.000 0.799 256 E HN 0.224 nan 8.360 nan 0.000 0.518 257 A N 0.757 123.479 122.820 -0.164 0.000 1.969 257 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 257 A C 1.518 178.877 177.584 -0.375 0.000 1.169 257 A CA 0.815 52.647 52.037 -0.340 0.000 0.635 257 A CB -0.473 18.182 19.000 -0.576 0.000 0.810 257 A HN 0.295 nan 8.150 nan 0.000 0.445 258 F N -1.783 118.137 119.950 -0.051 0.000 2.505 258 F HA 0.363 4.890 4.527 -0.001 0.000 0.289 258 F C 2.085 177.876 175.800 -0.015 0.000 1.101 258 F CA 0.861 58.844 58.000 -0.029 0.000 1.446 258 F CB 0.099 39.085 39.000 -0.024 0.000 1.123 258 F HN 0.363 nan 8.300 nan 0.000 0.564 259 G N -0.893 108.006 108.800 0.165 0.000 2.211 259 G HA2 0.058 4.017 3.960 -0.001 0.000 0.201 259 G HA3 0.058 4.017 3.960 -0.001 0.000 0.201 259 G C 1.137 176.093 174.900 0.094 0.000 0.997 259 G CA -0.036 45.120 45.100 0.094 0.000 0.652 259 G HN 1.056 nan 8.290 nan 0.000 0.500 260 G N -1.727 107.152 108.800 0.132 0.000 2.296 260 G HA2 0.361 4.320 3.960 -0.001 0.000 0.188 260 G HA3 0.361 4.320 3.960 -0.001 0.000 0.188 260 G C 0.625 175.556 174.900 0.051 0.000 1.000 260 G CA 1.195 46.347 45.100 0.086 0.000 0.672 260 G HN 1.925 nan 8.290 nan 0.000 0.483 261 R N -0.091 120.442 120.500 0.055 0.000 3.688 261 R HA 0.673 5.012 4.340 -0.001 0.000 0.194 261 R C 0.803 177.034 176.300 -0.115 0.000 1.677 261 R CA 1.020 57.119 56.100 -0.001 0.000 1.351 261 R CB -1.471 28.846 30.300 0.028 0.000 1.338 261 R HN 2.053 nan 8.270 nan 0.000 0.731 262 C N -2.014 117.201 119.300 -0.141 0.000 3.259 262 C HA 0.617 5.077 4.460 -0.001 0.000 0.344 262 C C -0.803 174.110 174.990 -0.129 0.000 1.401 262 C CA -0.989 57.865 59.018 -0.273 0.000 1.219 262 C CB 1.626 28.997 27.740 -0.616 0.000 1.521 262 C HN 0.752 nan 8.230 nan 0.000 0.455 263 Q N 0.998 120.721 119.800 -0.129 0.000 2.523 263 Q HA 0.295 4.635 4.340 -0.001 0.000 0.251 263 Q C -0.452 175.553 176.000 0.009 0.000 1.033 263 Q CA -0.171 55.616 55.803 -0.027 0.000 0.746 263 Q CB 0.284 29.014 28.738 -0.014 0.000 1.189 263 Q HN 0.879 nan 8.270 nan 0.000 0.508 264 H N 1.275 120.336 119.070 -0.016 0.000 2.757 264 H HA 0.312 4.868 4.556 -0.001 0.000 0.370 264 H C -1.116 174.236 175.328 0.040 0.000 1.172 264 H CA 0.841 56.906 56.048 0.028 0.000 1.426 264 H CB 1.601 31.394 29.762 0.051 0.000 1.438 264 H HN 0.589 nan 8.280 nan 0.000 0.612 265 S N 1.951 117.834 115.700 0.306 0.000 2.556 265 S HA 0.384 4.853 4.470 -0.001 0.000 0.280 265 S C -1.780 172.946 174.600 0.209 0.000 1.141 265 S CA -0.717 57.630 58.200 0.245 0.000 0.883 265 S CB 0.715 64.001 63.200 0.143 0.000 1.103 265 S HN 0.371 nan 8.310 nan 0.000 0.453 266 V N 5.154 125.170 119.914 0.169 0.000 2.588 266 V HA 0.617 4.737 4.120 -0.001 0.000 0.304 266 V C -0.477 175.701 176.094 0.140 0.000 1.042 266 V CA -0.663 61.677 62.300 0.066 0.000 0.877 266 V CB 1.568 33.352 31.823 -0.066 0.000 0.996 266 V HN 0.802 nan 8.190 nan 0.000 0.425 267 L N 3.017 124.300 121.223 0.101 0.000 2.322 267 L HA 0.890 5.230 4.340 -0.001 0.000 0.269 267 L C 0.553 177.456 176.870 0.054 0.000 1.012 267 L CA -0.633 54.260 54.840 0.087 0.000 0.815 267 L CB 2.005 44.057 42.059 -0.011 0.000 1.295 267 L HN 0.782 nan 8.230 nan 0.000 0.438 268 G N -0.342 108.475 108.800 0.027 0.000 2.938 268 G HA2 0.459 4.418 3.960 -0.001 0.000 0.308 268 G HA3 0.459 4.418 3.960 -0.001 0.000 0.308 268 G C -0.762 174.015 174.900 -0.204 0.000 1.422 268 G CA -0.198 44.842 45.100 -0.101 0.000 1.071 268 G HN 0.702 nan 8.290 nan 0.000 0.530 269 D N 1.550 121.652 120.400 -0.496 0.000 2.716 269 D HA -0.232 4.407 4.640 -0.001 0.000 0.239 269 D C 0.967 176.761 176.300 -0.844 0.000 1.125 269 D CA 1.556 55.072 54.000 -0.806 0.000 0.681 269 D CB -1.731 38.853 40.800 -0.360 0.000 1.070 269 D HN 0.759 nan 8.370 nan 0.000 0.432 270 F N -4.160 115.507 119.950 -0.471 0.000 2.504 270 F HA -0.320 4.207 4.527 -0.001 0.000 0.597 270 F C 1.245 176.885 175.800 -0.267 0.000 0.505 270 F CA 1.135 58.768 58.000 -0.611 0.000 1.106 270 F CB -0.929 37.790 39.000 -0.469 0.000 1.874 270 F HN 0.011 nan 8.300 nan 0.000 0.260 271 K N 3.000 123.395 120.400 -0.008 0.000 2.143 271 K HA 0.353 4.673 4.320 -0.001 0.000 0.272 271 K C -2.324 174.322 176.600 0.077 0.000 1.001 271 K CA -2.072 54.241 56.287 0.043 0.000 0.915 271 K CB 0.271 32.771 32.500 0.001 0.000 1.047 271 K HN -0.175 nan 8.250 nan 0.000 0.458 272 P HA -0.136 nan 4.420 nan 0.000 0.265 272 P C -0.983 176.424 177.300 0.179 0.000 1.193 272 P CA 0.088 63.271 63.100 0.138 0.000 0.765 272 P CB 0.272 32.039 31.700 0.112 0.000 0.823 273 Y N 3.797 124.146 120.300 0.081 0.000 2.316 273 Y HA 0.312 4.861 4.550 -0.001 0.000 0.331 273 Y C 0.657 176.601 175.900 0.074 0.000 1.083 273 Y CA -0.460 57.704 58.100 0.107 0.000 1.206 273 Y CB 0.886 39.446 38.460 0.167 0.000 1.195 273 Y HN 0.290 nan 8.280 nan 0.000 0.497 274 R N 8.048 128.259 120.500 -0.480 0.000 2.320 274 R HA 0.411 4.750 4.340 -0.001 0.000 0.319 274 R C -2.859 173.071 176.300 -0.617 0.000 0.969 274 R CA -2.180 53.692 56.100 -0.381 0.000 0.857 274 R CB 0.978 31.163 30.300 -0.190 0.000 1.160 274 R HN 0.479 nan 8.270 nan 0.000 0.491 275 P HA -0.014 nan 4.420 nan 0.000 0.260 275 P C 0.402 177.592 177.300 -0.183 0.000 1.172 275 P CA 1.255 64.191 63.100 -0.274 0.000 0.760 275 P CB 0.880 32.536 31.700 -0.072 0.000 0.773 276 G N 1.941 110.663 108.800 -0.130 0.000 2.349 276 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.213 276 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.213 276 G C 0.372 175.234 174.900 -0.064 0.000 1.044 276 G CA 0.013 45.075 45.100 -0.063 0.000 0.633 276 G HN 0.715 nan 8.290 nan 0.000 0.506 277 Q N 1.015 120.734 119.800 -0.136 0.000 2.492 277 Q HA 0.206 4.545 4.340 -0.001 0.000 0.366 277 Q C 1.705 177.708 176.000 0.004 0.000 1.172 277 Q CA 1.214 56.966 55.803 -0.084 0.000 1.089 277 Q CB 0.430 29.067 28.738 -0.168 0.000 1.174 277 Q HN 1.143 nan 8.270 nan 0.000 0.421 278 A N 4.662 127.506 122.820 0.040 0.000 1.970 278 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 278 A C 0.357 177.997 177.584 0.093 0.000 1.170 278 A CA 0.443 52.516 52.037 0.060 0.000 0.645 278 A CB -0.191 18.841 19.000 0.053 0.000 0.816 278 A HN 0.795 nan 8.150 nan 0.000 0.447 279 Y N 0.915 121.211 120.300 -0.007 0.000 2.465 279 Y HA 0.350 4.900 4.550 -0.001 0.000 0.331 279 Y C -0.198 175.696 175.900 -0.010 0.000 1.102 279 Y CA -0.543 57.544 58.100 -0.021 0.000 1.358 279 Y CB 0.588 39.032 38.460 -0.028 0.000 1.213 279 Y HN -0.057 nan 8.280 nan 0.000 0.525 280 V N 10.060 129.547 119.914 -0.712 0.000 2.353 280 V HA 0.242 4.361 4.120 -0.001 0.000 0.264 280 V C -1.958 173.474 176.094 -1.103 0.000 1.049 280 V CA -1.806 60.081 62.300 -0.688 0.000 0.896 280 V CB 0.228 31.674 31.823 -0.628 0.000 1.025 280 V HN 0.739 nan 8.190 nan 0.000 0.475 281 P HA 0.164 nan 4.420 nan 0.000 0.271 281 P C 0.486 177.314 177.300 -0.788 0.000 1.233 281 P CA -0.217 62.407 63.100 -0.794 0.000 0.789 281 P CB 0.745 31.960 31.700 -0.808 0.000 0.951 282 C N -0.932 118.009 119.300 -0.598 0.000 2.558 282 C HA 0.200 4.659 4.460 -0.001 0.000 0.288 282 C C 0.276 174.793 174.990 -0.789 0.000 1.338 282 C CA 0.625 59.294 59.018 -0.582 0.000 1.760 282 C CB -0.894 26.667 27.740 -0.297 0.000 2.159 282 C HN 0.483 nan 8.230 nan 0.000 0.518 283 Y N -1.717 118.188 120.300 -0.659 0.000 2.553 283 Y HA 0.585 5.135 4.550 -0.001 0.000 0.347 283 Y C -0.658 174.798 175.900 -0.740 0.000 1.019 283 Y CA -1.192 56.560 58.100 -0.580 0.000 1.032 283 Y CB 0.789 39.019 38.460 -0.384 0.000 1.284 283 Y HN -0.110 nan 8.280 nan 0.000 0.466 284 F N 2.722 122.513 119.950 -0.265 0.000 2.449 284 F HA 0.563 5.089 4.527 -0.001 0.000 0.342 284 F C -0.444 175.209 175.800 -0.245 0.000 1.127 284 F CA -1.027 56.763 58.000 -0.350 0.000 0.975 284 F CB 1.127 39.864 39.000 -0.438 0.000 1.146 284 F HN 0.184 nan 8.300 nan 0.000 0.444 285 I N 4.245 124.832 120.570 0.029 0.000 2.330 285 I HA 0.237 4.406 4.170 -0.001 0.000 0.289 285 I C -0.267 175.967 176.117 0.194 0.000 1.001 285 I CA -0.483 60.880 61.300 0.105 0.000 1.193 285 I CB 0.791 38.775 38.000 -0.027 0.000 1.345 285 I HN 0.514 nan 8.210 nan 0.000 0.461 286 H N 6.096 125.215 119.070 0.081 0.000 2.652 286 H HA 0.304 4.859 4.556 -0.001 0.000 0.298 286 H C -0.412 174.918 175.328 0.003 0.000 1.076 286 H CA -0.746 55.333 56.048 0.051 0.000 1.360 286 H CB 1.597 31.404 29.762 0.075 0.000 1.421 286 H HN 0.406 nan 8.280 nan 0.000 0.464 287 V N 2.911 122.875 119.914 0.084 0.000 2.311 287 V HA 0.347 4.466 4.120 -0.001 0.000 0.275 287 V C -0.517 175.533 176.094 -0.073 0.000 1.022 287 V CA -0.876 61.460 62.300 0.060 0.000 0.830 287 V CB 0.430 32.344 31.823 0.152 0.000 1.012 287 V HN 0.347 nan 8.190 nan 0.000 0.452 288 L N 4.522 125.675 121.223 -0.117 0.000 2.307 288 L HA 0.598 4.938 4.340 -0.001 0.000 0.284 288 L C 0.153 176.884 176.870 -0.232 0.000 1.023 288 L CA -0.314 54.405 54.840 -0.202 0.000 0.810 288 L CB 1.679 43.613 42.059 -0.209 0.000 1.231 288 L HN 0.694 nan 8.230 nan 0.000 0.423 289 K N 3.271 123.528 120.400 -0.238 0.000 2.404 289 K HA 0.272 4.591 4.320 -0.001 0.000 0.257 289 K C -0.282 176.148 176.600 -0.284 0.000 1.026 289 K CA -0.684 55.470 56.287 -0.221 0.000 0.951 289 K CB 0.641 33.070 32.500 -0.118 0.000 1.203 289 K HN 0.482 nan 8.250 nan 0.000 0.446 290 K N 2.191 122.377 120.400 -0.356 0.000 2.527 290 K HA -0.046 4.274 4.320 -0.001 0.000 0.278 290 K C -0.068 176.431 176.600 -0.169 0.000 0.981 290 K CA 0.684 56.753 56.287 -0.363 0.000 1.009 290 K CB 0.709 33.091 32.500 -0.197 0.000 0.895 290 K HN 0.577 nan 8.250 nan 0.000 0.493 291 T N 1.976 116.449 114.554 -0.135 0.000 3.480 291 T HA 0.184 4.533 4.350 -0.001 0.000 0.229 291 T C 0.729 175.414 174.700 -0.024 0.000 0.944 291 T CA 0.293 62.356 62.100 -0.061 0.000 1.388 291 T CB -0.103 68.734 68.868 -0.051 0.000 1.180 291 T HN 0.741 nan 8.240 nan 0.000 0.414 292 G N 0.000 108.793 108.800 -0.011 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.108 45.100 0.014 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925