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 2xbm_1_C DATA FIRST_RESID 5 DATA SEQUENCE QGETLGEKWK KKLNQLSRKE FDLYKKSGIT EVDRTEAKEG LKRGETTHHA DATA SEQUENCE VSRGSAKLQW FVERNMVIPE GRVIDLGCGR GGWSYYCAGL KKVTEVRGYT DATA SEQUENCE KGGPGHEEPV PMSTYGWNIV KLMSGKDVFY LPPEKCDTLL CDIGESSPSP DATA SEQUENCE TVEESRTIRV LKMVEPWLKN NQFCIKVLNP YMPTVIEHLE RLQRKHGGML DATA SEQUENCE VRNPLSRNST HEMYWISNGT GNIVSSVNMV SRLLLNRFTM THRRPTIEKD DATA SEQUENCE VDLGAGTRH 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.011 176.000 0.018 0.000 1.003 5 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 5 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 6 G N 1.316 110.128 108.800 0.019 0.000 2.338 6 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.296 6 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.296 6 G C -0.336 174.584 174.900 0.033 0.000 1.040 6 G CA 0.922 46.036 45.100 0.025 0.000 1.004 6 G HN 0.500 nan 8.290 nan 0.000 0.509 7 E N 0.696 120.916 120.200 0.033 0.000 2.324 7 E HA 0.354 4.700 4.350 -0.007 0.000 0.271 7 E C 1.228 177.857 176.600 0.050 0.000 1.028 7 E CA 0.290 56.716 56.400 0.043 0.000 0.890 7 E CB 0.372 30.092 29.700 0.034 0.000 1.004 7 E HN 0.421 nan 8.360 nan 0.000 0.431 8 T N 2.390 116.986 114.554 0.069 0.000 2.860 8 T HA 0.029 4.375 4.350 -0.007 0.000 0.299 8 T C 1.326 176.056 174.700 0.051 0.000 1.045 8 T CA -0.464 61.679 62.100 0.072 0.000 1.071 8 T CB 0.697 69.635 68.868 0.117 0.000 0.985 8 T HN 0.527 nan 8.240 nan 0.000 0.537 9 L N 3.119 124.369 121.223 0.044 0.000 2.131 9 L HA 0.174 4.509 4.340 -0.007 0.000 0.210 9 L C 2.781 179.658 176.870 0.011 0.000 1.092 9 L CA 2.059 56.927 54.840 0.045 0.000 0.759 9 L CB -0.889 41.206 42.059 0.060 0.000 0.903 9 L HN 1.004 nan 8.230 nan 0.000 0.435 10 G N -1.312 107.395 108.800 -0.156 0.000 2.408 10 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.217 10 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.217 10 G C 1.512 176.072 174.900 -0.567 0.000 1.150 10 G CA 0.520 45.209 45.100 -0.684 0.000 0.776 10 G HN 0.405 nan 8.290 nan 0.000 0.542 11 E N -0.101 119.976 120.200 -0.205 0.000 2.106 11 E HA -0.079 4.267 4.350 -0.007 0.000 0.192 11 E C 2.333 178.957 176.600 0.040 0.000 0.984 11 E CA 0.830 57.257 56.400 0.046 0.000 0.806 11 E CB -0.038 29.740 29.700 0.129 0.000 0.750 11 E HN 0.428 nan 8.360 nan 0.000 0.458 12 K N 0.121 120.548 120.400 0.045 0.000 2.097 12 K HA -0.186 4.130 4.320 -0.007 0.000 0.205 12 K C 1.894 178.539 176.600 0.074 0.000 1.050 12 K CA 1.245 57.559 56.287 0.043 0.000 0.938 12 K CB -0.145 32.386 32.500 0.050 0.000 0.718 12 K HN 0.184 nan 8.250 nan 0.000 0.442 13 W N 1.975 123.258 121.300 -0.029 0.000 2.355 13 W HA -0.158 4.499 4.660 -0.005 0.000 0.309 13 W C 1.778 178.350 176.519 0.090 0.000 1.206 13 W CA 1.217 58.616 57.345 0.091 0.000 1.284 13 W CB -0.033 29.509 29.460 0.136 0.000 1.145 13 W HN -0.140 nan 8.180 nan 0.000 0.502 14 K N 0.922 121.250 120.400 -0.119 0.000 2.063 14 K HA -0.197 4.119 4.320 -0.007 0.000 0.208 14 K C 1.895 178.331 176.600 -0.272 0.000 1.048 14 K CA 1.900 57.976 56.287 -0.351 0.000 0.928 14 K CB -0.412 32.102 32.500 0.023 0.000 0.713 14 K HN 0.300 nan 8.250 nan 0.000 0.442 15 K N 0.439 120.742 120.400 -0.161 0.000 2.057 15 K HA -0.100 4.216 4.320 -0.007 0.000 0.206 15 K C 2.173 178.640 176.600 -0.222 0.000 1.050 15 K CA 1.167 57.365 56.287 -0.148 0.000 0.935 15 K CB 0.001 32.444 32.500 -0.095 0.000 0.715 15 K HN 0.084 nan 8.250 nan 0.000 0.439 16 K N 0.943 121.155 120.400 -0.313 0.000 2.097 16 K HA -0.050 4.266 4.320 -0.007 0.000 0.205 16 K C 2.128 178.453 176.600 -0.457 0.000 1.050 16 K CA 0.663 56.656 56.287 -0.490 0.000 0.938 16 K CB -0.074 31.924 32.500 -0.837 0.000 0.718 16 K HN 0.125 nan 8.250 nan 0.000 0.442 17 L N 1.576 122.561 121.223 -0.396 0.000 1.989 17 L HA -0.237 4.098 4.340 -0.007 0.000 0.211 17 L C 1.679 178.477 176.870 -0.120 0.000 1.071 17 L CA 1.674 56.373 54.840 -0.235 0.000 0.749 17 L CB -0.411 41.305 42.059 -0.571 0.000 0.890 17 L HN 0.284 nan 8.230 nan 0.000 0.431 18 N N 0.104 118.698 118.700 -0.177 0.000 2.166 18 N HA -0.199 4.536 4.740 -0.007 0.000 0.186 18 N C 1.491 176.931 175.510 -0.116 0.000 1.019 18 N CA 1.044 54.015 53.050 -0.133 0.000 0.856 18 N CB -0.224 38.191 38.487 -0.121 0.000 0.993 18 N HN 0.486 nan 8.380 nan 0.000 0.426 19 Q N 0.089 119.811 119.800 -0.130 0.000 2.329 19 Q HA 0.183 4.518 4.340 -0.007 0.000 0.208 19 Q C -0.215 175.731 176.000 -0.090 0.000 0.934 19 Q CA -0.016 55.720 55.803 -0.112 0.000 0.951 19 Q CB 0.205 28.865 28.738 -0.129 0.000 1.017 19 Q HN 0.306 nan 8.270 nan 0.000 0.490 20 L N 1.095 122.284 121.223 -0.055 0.000 2.312 20 L HA 0.217 4.553 4.340 -0.007 0.000 0.281 20 L C 0.759 177.644 176.870 0.025 0.000 1.070 20 L CA -0.570 54.279 54.840 0.015 0.000 0.805 20 L CB 1.270 43.409 42.059 0.134 0.000 1.174 20 L HN 0.172 nan 8.230 nan 0.000 0.434 21 S N 2.817 118.539 115.700 0.036 0.000 2.617 21 S HA 0.082 4.548 4.470 -0.007 0.000 0.259 21 S C 1.006 175.657 174.600 0.085 0.000 1.301 21 S CA -0.267 57.952 58.200 0.032 0.000 0.984 21 S CB 1.022 64.237 63.200 0.024 0.000 0.954 21 S HN 0.743 nan 8.310 nan 0.000 0.572 22 R N 1.001 121.537 120.500 0.060 0.000 2.090 22 R HA 0.014 4.350 4.340 -0.007 0.000 0.228 22 R C 1.932 178.319 176.300 0.145 0.000 1.110 22 R CA 1.231 57.391 56.100 0.100 0.000 0.973 22 R CB -0.280 30.045 30.300 0.042 0.000 0.869 22 R HN 0.649 nan 8.270 nan 0.000 0.440 23 K N 0.936 121.390 120.400 0.090 0.000 2.002 23 K HA -0.167 4.149 4.320 -0.007 0.000 0.209 23 K C 1.993 178.647 176.600 0.089 0.000 1.048 23 K CA 2.009 58.337 56.287 0.069 0.000 0.930 23 K CB -0.260 32.261 32.500 0.036 0.000 0.714 23 K HN 0.442 nan 8.250 nan 0.000 0.438 24 E N 0.156 120.421 120.200 0.108 0.000 2.085 24 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 24 E C 1.930 178.654 176.600 0.208 0.000 0.994 24 E CA 1.106 57.587 56.400 0.134 0.000 0.801 24 E CB -0.278 29.495 29.700 0.122 0.000 0.743 24 E HN 0.208 nan 8.360 nan 0.000 0.453 25 F N 2.121 122.129 119.950 0.097 0.000 2.171 25 F HA -0.187 4.336 4.527 -0.007 0.000 0.300 25 F C 1.721 177.609 175.800 0.147 0.000 1.090 25 F CA 1.459 59.544 58.000 0.141 0.000 1.293 25 F CB 0.107 39.161 39.000 0.090 0.000 1.013 25 F HN -0.105 nan 8.300 nan 0.000 0.486 26 D N 0.226 120.713 120.400 0.146 0.000 2.224 26 D HA -0.082 4.554 4.640 -0.007 0.000 0.205 26 D C 2.445 178.733 176.300 -0.019 0.000 0.965 26 D CA 0.893 54.913 54.000 0.034 0.000 0.852 26 D CB -0.160 40.697 40.800 0.095 0.000 0.947 26 D HN 0.347 nan 8.370 nan 0.000 0.494 27 L N -0.275 120.948 121.223 0.000 0.000 2.023 27 L HA -0.165 4.170 4.340 -0.007 0.000 0.205 27 L C 2.511 179.457 176.870 0.128 0.000 1.073 27 L CA 0.992 55.814 54.840 -0.031 0.000 0.745 27 L CB -0.533 41.465 42.059 -0.102 0.000 0.900 27 L HN 0.048 nan 8.230 nan 0.000 0.435 28 Y N 1.820 122.102 120.300 -0.029 0.000 2.145 28 Y HA -0.328 4.219 4.550 -0.005 0.000 0.286 28 Y C 2.678 178.478 175.900 -0.166 0.000 1.145 28 Y CA 2.097 60.151 58.100 -0.076 0.000 1.148 28 Y CB -0.115 38.291 38.460 -0.089 0.000 0.981 28 Y HN 0.127 nan 8.280 nan 0.000 0.507 29 K N 0.147 120.313 120.400 -0.390 0.000 2.360 29 K HA -0.156 4.160 4.320 -0.007 0.000 0.201 29 K C 1.366 177.757 176.600 -0.349 0.000 1.046 29 K CA 1.963 57.958 56.287 -0.486 0.000 0.940 29 K CB -0.187 31.992 32.500 -0.536 0.000 0.748 29 K HN 0.303 nan 8.250 nan 0.000 0.465 30 K N 0.697 120.956 120.400 -0.234 0.000 2.402 30 K HA 0.110 4.426 4.320 -0.007 0.000 0.204 30 K C -0.173 176.317 176.600 -0.184 0.000 1.056 30 K CA -0.167 56.024 56.287 -0.159 0.000 1.069 30 K CB 1.118 33.581 32.500 -0.061 0.000 0.888 30 K HN 0.021 nan 8.250 nan 0.000 0.546 31 S N 0.741 116.305 115.700 -0.227 0.000 2.506 31 S HA 0.178 4.643 4.470 -0.007 0.000 0.291 31 S C 1.103 175.524 174.600 -0.299 0.000 1.230 31 S CA 0.976 58.988 58.200 -0.314 0.000 1.107 31 S CB -0.207 62.884 63.200 -0.182 0.000 0.942 31 S HN 0.637 nan 8.310 nan 0.000 0.502 32 G N 4.003 112.636 108.800 -0.279 0.000 2.162 32 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.260 32 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.260 32 G C 0.235 175.025 174.900 -0.183 0.000 0.976 32 G CA 0.450 45.425 45.100 -0.207 0.000 0.655 32 G HN 1.133 nan 8.290 nan 0.000 0.533 33 I N -0.937 119.517 120.570 -0.194 0.000 3.156 33 I HA 0.803 4.968 4.170 -0.007 0.000 0.306 33 I C 0.751 176.780 176.117 -0.146 0.000 1.048 33 I CA -0.232 60.961 61.300 -0.180 0.000 1.207 33 I CB 1.055 38.942 38.000 -0.189 0.000 1.456 33 I HN 0.248 nan 8.210 nan 0.000 0.616 34 T N -0.191 114.274 114.554 -0.149 0.000 2.859 34 T HA 0.552 4.898 4.350 -0.007 0.000 0.281 34 T C -0.563 174.070 174.700 -0.111 0.000 1.005 34 T CA -0.670 61.359 62.100 -0.119 0.000 1.025 34 T CB 1.636 70.436 68.868 -0.114 0.000 0.977 34 T HN 0.836 nan 8.240 nan 0.000 0.458 35 E N 1.592 121.745 120.200 -0.078 0.000 2.314 35 E HA 0.514 4.860 4.350 -0.007 0.000 0.272 35 E C -1.434 175.143 176.600 -0.038 0.000 0.884 35 E CA -0.901 55.463 56.400 -0.060 0.000 0.753 35 E CB 2.718 32.387 29.700 -0.052 0.000 1.213 35 E HN 0.540 nan 8.360 nan 0.000 0.432 36 V N 2.967 122.864 119.914 -0.028 0.000 2.546 36 V HA 0.071 4.187 4.120 -0.007 0.000 0.284 36 V C -0.196 175.897 176.094 -0.001 0.000 1.050 36 V CA -0.277 62.017 62.300 -0.010 0.000 0.981 36 V CB 1.540 33.362 31.823 -0.002 0.000 0.990 36 V HN 0.665 nan 8.190 nan 0.000 0.474 37 D N 4.195 124.598 120.400 0.005 0.000 2.343 37 D HA 0.199 4.834 4.640 -0.007 0.000 0.255 37 D C 0.862 177.171 176.300 0.015 0.000 1.187 37 D CA -0.002 54.002 54.000 0.007 0.000 0.875 37 D CB 0.682 41.487 40.800 0.008 0.000 1.136 37 D HN 0.308 nan 8.370 nan 0.000 0.469 38 R N 1.934 122.439 120.500 0.009 0.000 2.373 38 R HA 0.035 4.371 4.340 -0.007 0.000 0.221 38 R C 1.761 178.056 176.300 -0.008 0.000 0.893 38 R CA 0.492 56.597 56.100 0.008 0.000 1.049 38 R CB -0.464 29.840 30.300 0.007 0.000 1.119 38 R HN 0.583 nan 8.270 nan 0.000 0.535 39 T N -0.361 114.189 114.554 -0.007 0.000 2.737 39 T HA -0.139 4.206 4.350 -0.007 0.000 0.269 39 T C 1.660 176.343 174.700 -0.028 0.000 1.040 39 T CA 1.061 63.151 62.100 -0.016 0.000 1.142 39 T CB 0.005 68.868 68.868 -0.008 0.000 0.861 39 T HN 0.089 nan 8.240 nan 0.000 0.456 40 E N 1.441 121.634 120.200 -0.012 0.000 2.051 40 E HA -0.040 4.306 4.350 -0.007 0.000 0.192 40 E C 2.636 179.184 176.600 -0.087 0.000 0.991 40 E CA 1.356 57.755 56.400 -0.003 0.000 0.799 40 E CB -0.415 29.316 29.700 0.052 0.000 0.748 40 E HN 0.685 nan 8.360 nan 0.000 0.449 41 A N 1.208 123.969 122.820 -0.097 0.000 1.929 41 A HA -0.128 4.188 4.320 -0.007 0.000 0.216 41 A C 2.050 179.433 177.584 -0.335 0.000 1.176 41 A CA 1.105 52.964 52.037 -0.297 0.000 0.628 41 A CB -0.222 18.768 19.000 -0.016 0.000 0.816 41 A HN 0.061 nan 8.150 nan 0.000 0.444 42 K N -0.184 120.123 120.400 -0.156 0.000 2.063 42 K HA -0.181 4.134 4.320 -0.007 0.000 0.208 42 K C 1.897 178.421 176.600 -0.127 0.000 1.048 42 K CA 1.790 58.011 56.287 -0.111 0.000 0.928 42 K CB -0.158 32.308 32.500 -0.057 0.000 0.713 42 K HN 0.614 nan 8.250 nan 0.000 0.442 43 E N -0.705 119.415 120.200 -0.133 0.000 2.208 43 E HA -0.096 4.250 4.350 -0.007 0.000 0.193 43 E C 2.035 178.558 176.600 -0.128 0.000 0.988 43 E CA 0.770 57.109 56.400 -0.101 0.000 0.828 43 E CB 0.023 29.683 29.700 -0.066 0.000 0.763 43 E HN 0.425 nan 8.360 nan 0.000 0.478 44 G N 1.108 109.749 108.800 -0.265 0.000 2.403 44 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.216 44 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.216 44 G C 1.562 176.377 174.900 -0.143 0.000 1.154 44 G CA 0.239 45.189 45.100 -0.251 0.000 0.784 44 G HN 0.074 nan 8.290 nan 0.000 0.538 45 L N -0.153 120.961 121.223 -0.182 0.000 2.109 45 L HA 0.050 4.386 4.340 -0.007 0.000 0.207 45 L C 2.870 179.711 176.870 -0.048 0.000 1.086 45 L CA 0.873 55.666 54.840 -0.079 0.000 0.760 45 L CB -0.203 41.812 42.059 -0.072 0.000 0.910 45 L HN 0.117 nan 8.230 nan 0.000 0.437 46 K N -0.011 120.356 120.400 -0.054 0.000 2.097 46 K HA -0.162 4.154 4.320 -0.007 0.000 0.205 46 K C 2.227 178.813 176.600 -0.024 0.000 1.050 46 K CA 0.953 57.220 56.287 -0.033 0.000 0.938 46 K CB -0.105 32.375 32.500 -0.033 0.000 0.718 46 K HN 0.156 nan 8.250 nan 0.000 0.442 47 R N -0.066 120.419 120.500 -0.026 0.000 2.148 47 R HA -0.108 4.228 4.340 -0.007 0.000 0.227 47 R C 0.814 177.111 176.300 -0.005 0.000 1.103 47 R CA 1.260 57.353 56.100 -0.011 0.000 0.983 47 R CB 0.093 30.392 30.300 -0.003 0.000 0.874 47 R HN 0.426 nan 8.270 nan 0.000 0.451 48 G N 0.273 109.069 108.800 -0.007 0.000 2.138 48 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.193 48 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.193 48 G C -0.656 174.243 174.900 -0.001 0.000 0.998 48 G CA -0.117 44.978 45.100 -0.008 0.000 0.668 48 G HN 0.420 nan 8.290 nan 0.000 0.516 49 E N 0.488 120.707 120.200 0.031 0.000 2.354 49 E HA 0.455 4.801 4.350 -0.007 0.000 0.269 49 E C 1.347 177.977 176.600 0.049 0.000 1.036 49 E CA 0.403 56.841 56.400 0.065 0.000 0.876 49 E CB 0.692 30.492 29.700 0.166 0.000 1.009 49 E HN 0.361 nan 8.360 nan 0.000 0.416 50 T N -2.047 112.497 114.554 -0.017 0.000 3.040 50 T HA 0.056 4.402 4.350 -0.007 0.000 0.266 50 T C 0.535 175.159 174.700 -0.126 0.000 1.005 50 T CA -0.407 61.635 62.100 -0.097 0.000 0.906 50 T CB 0.070 68.829 68.868 -0.182 0.000 1.082 50 T HN 0.475 nan 8.240 nan 0.000 0.531 51 T N -0.787 113.721 114.554 -0.078 0.000 2.932 51 T HA 0.517 4.862 4.350 -0.007 0.000 0.289 51 T C 0.288 174.900 174.700 -0.148 0.000 1.039 51 T CA -0.496 61.511 62.100 -0.155 0.000 1.024 51 T CB 1.604 70.361 68.868 -0.184 0.000 1.090 51 T HN 0.246 nan 8.240 nan 0.000 0.496 52 H N -1.020 117.961 119.070 -0.149 0.000 4.923 52 H HA -0.181 4.371 4.556 -0.007 0.000 0.073 52 H C 0.177 175.400 175.328 -0.174 0.000 0.574 52 H CA 2.177 58.102 56.048 -0.206 0.000 1.046 52 H CB -1.699 27.856 29.762 -0.345 0.000 0.465 52 H HN 0.800 nan 8.280 nan 0.000 0.757 53 H N 1.421 120.561 119.070 0.116 0.000 2.764 53 H HA 0.516 5.067 4.556 -0.007 0.000 0.341 53 H C 0.831 176.190 175.328 0.051 0.000 1.072 53 H CA 0.584 56.674 56.048 0.070 0.000 1.444 53 H CB 0.585 30.371 29.762 0.040 0.000 1.458 53 H HN 0.488 nan 8.280 nan 0.000 0.572 54 A N 3.158 126.101 122.820 0.205 0.000 2.425 54 A HA 0.138 4.454 4.320 -0.007 0.000 0.249 54 A C 1.421 179.091 177.584 0.143 0.000 1.084 54 A CA -0.512 51.628 52.037 0.170 0.000 0.781 54 A CB 0.414 19.514 19.000 0.167 0.000 1.019 54 A HN 0.625 nan 8.150 nan 0.000 0.490 55 V N 1.904 121.905 119.914 0.146 0.000 2.515 55 V HA -0.039 4.077 4.120 -0.007 0.000 0.250 55 V C 1.278 177.438 176.094 0.110 0.000 1.058 55 V CA 2.272 64.646 62.300 0.124 0.000 1.064 55 V CB -0.577 31.355 31.823 0.182 0.000 0.675 55 V HN 1.156 nan 8.190 nan 0.000 0.461 56 S N -1.785 113.991 115.700 0.127 0.000 2.752 56 S HA 0.407 4.873 4.470 -0.007 0.000 0.284 56 S C 0.295 174.957 174.600 0.102 0.000 1.189 56 S CA -0.847 57.412 58.200 0.099 0.000 0.835 56 S CB 1.216 64.471 63.200 0.093 0.000 1.192 56 S HN 0.152 nan 8.310 nan 0.000 0.506 57 R N 0.118 120.667 120.500 0.082 0.000 2.316 57 R HA 0.111 4.447 4.340 -0.007 0.000 0.202 57 R C 2.051 178.417 176.300 0.109 0.000 1.029 57 R CA 0.916 57.060 56.100 0.073 0.000 1.018 57 R CB -0.798 29.531 30.300 0.049 0.000 0.888 57 R HN 0.777 nan 8.270 nan 0.000 0.471 58 G N 0.771 109.672 108.800 0.168 0.000 2.422 58 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.218 58 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.218 58 G C 1.417 176.539 174.900 0.370 0.000 1.146 58 G CA 0.588 45.888 45.100 0.333 0.000 0.769 58 G HN 0.202 nan 8.290 nan 0.000 0.547 59 S N 1.226 117.064 115.700 0.230 0.000 2.353 59 S HA -0.111 4.355 4.470 -0.007 0.000 0.222 59 S C 2.783 177.255 174.600 -0.215 0.000 1.035 59 S CA 1.392 59.623 58.200 0.053 0.000 1.025 59 S CB -0.508 62.789 63.200 0.161 0.000 0.902 59 S HN 0.589 nan 8.310 nan 0.000 0.440 60 A N 1.067 123.839 122.820 -0.080 0.000 2.019 60 A HA -0.093 4.223 4.320 -0.007 0.000 0.219 60 A C 2.024 179.518 177.584 -0.149 0.000 1.164 60 A CA 1.594 53.565 52.037 -0.111 0.000 0.644 60 A CB -0.395 18.587 19.000 -0.032 0.000 0.805 60 A HN 0.456 nan 8.150 nan 0.000 0.449 61 K N -0.573 119.764 120.400 -0.106 0.000 2.062 61 K HA 0.068 4.384 4.320 -0.007 0.000 0.205 61 K C 1.915 178.333 176.600 -0.303 0.000 1.051 61 K CA 0.857 57.055 56.287 -0.149 0.000 0.941 61 K CB -0.216 32.314 32.500 0.050 0.000 0.719 61 K HN 0.462 nan 8.250 nan 0.000 0.440 62 L N 1.136 122.113 121.223 -0.410 0.000 2.056 62 L HA -0.220 4.115 4.340 -0.007 0.000 0.207 62 L C 2.660 179.247 176.870 -0.472 0.000 1.078 62 L CA 1.491 55.951 54.840 -0.633 0.000 0.749 62 L CB -0.359 41.061 42.059 -1.065 0.000 0.901 62 L HN 0.437 nan 8.230 nan 0.000 0.433 63 Q N -0.787 118.610 119.800 -0.672 0.000 2.152 63 Q HA -0.313 4.022 4.340 -0.007 0.000 0.206 63 Q C 2.071 177.963 176.000 -0.181 0.000 0.985 63 Q CA 2.430 57.954 55.803 -0.465 0.000 0.863 63 Q CB -0.435 28.048 28.738 -0.426 0.000 0.904 63 Q HN 0.600 nan 8.270 nan 0.000 0.422 64 W N 0.035 121.104 121.300 -0.386 0.000 2.338 64 W HA -0.236 4.420 4.660 -0.007 0.000 0.304 64 W C 1.381 177.697 176.519 -0.338 0.000 1.212 64 W CA 1.697 58.811 57.345 -0.386 0.000 1.264 64 W CB -0.290 28.852 29.460 -0.529 0.000 1.142 64 W HN 0.213 nan 8.180 nan 0.000 0.512 65 F N -0.573 119.391 119.950 0.024 0.000 2.163 65 F HA -0.159 4.364 4.527 -0.008 0.000 0.297 65 F C 2.269 177.952 175.800 -0.195 0.000 1.094 65 F CA 1.439 59.380 58.000 -0.098 0.000 1.290 65 F CB -1.434 37.515 39.000 -0.085 0.000 1.017 65 F HN -0.319 nan 8.300 nan 0.000 0.483 66 V N -0.109 119.818 119.914 0.022 0.000 2.358 66 V HA -0.246 3.869 4.120 -0.007 0.000 0.246 66 V C 2.098 178.158 176.094 -0.056 0.000 1.047 66 V CA 1.785 64.088 62.300 0.005 0.000 1.035 66 V CB -0.686 31.205 31.823 0.114 0.000 0.658 66 V HN 0.301 nan 8.190 nan 0.000 0.452 67 E N -0.067 120.063 120.200 -0.117 0.000 2.209 67 E HA -0.199 4.146 4.350 -0.007 0.000 0.196 67 E C 2.044 178.516 176.600 -0.213 0.000 0.993 67 E CA 0.958 57.261 56.400 -0.162 0.000 0.819 67 E CB -0.084 29.483 29.700 -0.221 0.000 0.745 67 E HN 0.508 nan 8.360 nan 0.000 0.477 68 R N 0.222 120.556 120.500 -0.275 0.000 2.427 68 R HA 0.136 4.471 4.340 -0.007 0.000 0.262 68 R C -0.025 176.184 176.300 -0.153 0.000 0.943 68 R CA -0.080 55.858 56.100 -0.270 0.000 1.081 68 R CB 0.357 30.386 30.300 -0.451 0.000 1.166 68 R HN 0.062 nan 8.270 nan 0.000 0.534 69 N N -0.050 118.582 118.700 -0.112 0.000 2.708 69 N HA -0.257 4.478 4.740 -0.007 0.000 0.251 69 N C 0.477 175.937 175.510 -0.082 0.000 1.123 69 N CA 1.283 54.283 53.050 -0.083 0.000 0.739 69 N CB -0.944 37.497 38.487 -0.076 0.000 1.113 69 N HN 0.356 nan 8.380 nan 0.000 0.561 70 M N -0.484 119.075 119.600 -0.068 0.000 2.200 70 M HA -0.043 4.432 4.480 -0.007 0.000 0.265 70 M C 0.616 176.826 176.300 -0.151 0.000 1.066 70 M CA 1.175 56.431 55.300 -0.074 0.000 1.127 70 M CB 0.398 33.009 32.600 0.019 0.000 1.379 70 M HN -0.045 nan 8.290 nan 0.000 0.420 71 V N 0.287 120.126 119.914 -0.125 0.000 2.680 71 V HA 0.426 4.542 4.120 -0.007 0.000 0.309 71 V C -0.545 175.488 176.094 -0.103 0.000 1.052 71 V CA -0.770 61.433 62.300 -0.162 0.000 0.908 71 V CB 2.218 33.941 31.823 -0.167 0.000 1.001 71 V HN 0.064 nan 8.190 nan 0.000 0.431 72 I N 4.659 125.165 120.570 -0.107 0.000 2.595 72 I HA 0.342 4.507 4.170 -0.007 0.000 0.275 72 I C -2.611 173.470 176.117 -0.059 0.000 1.092 72 I CA -1.687 59.570 61.300 -0.071 0.000 1.145 72 I CB 1.980 39.938 38.000 -0.070 0.000 1.276 72 I HN 0.433 nan 8.210 nan 0.000 0.497 73 P HA 0.130 nan 4.420 nan 0.000 0.266 73 P C -0.911 176.370 177.300 -0.031 0.000 1.215 73 P CA 0.255 63.336 63.100 -0.032 0.000 0.763 73 P CB 0.431 32.119 31.700 -0.020 0.000 0.806 74 E N 1.717 121.904 120.200 -0.023 0.000 2.343 74 E HA 0.538 4.884 4.350 -0.007 0.000 0.270 74 E C 0.905 177.498 176.600 -0.011 0.000 0.895 74 E CA -0.913 55.475 56.400 -0.020 0.000 0.767 74 E CB 1.443 31.132 29.700 -0.019 0.000 1.248 74 E HN 0.430 nan 8.360 nan 0.000 0.440 75 G N 2.347 111.139 108.800 -0.014 0.000 2.690 75 G HA2 -0.412 3.543 3.960 -0.007 0.000 0.334 75 G HA3 -0.412 3.543 3.960 -0.007 0.000 0.334 75 G C 0.218 175.117 174.900 -0.003 0.000 1.250 75 G CA 0.881 45.976 45.100 -0.009 0.000 0.994 75 G HN 0.569 nan 8.290 nan 0.000 0.549 76 R N 0.237 120.745 120.500 0.014 0.000 2.248 76 R HA 0.485 4.820 4.340 -0.007 0.000 0.337 76 R C -0.394 175.933 176.300 0.044 0.000 1.106 76 R CA -0.414 55.703 56.100 0.029 0.000 0.959 76 R CB 0.406 30.733 30.300 0.045 0.000 1.075 76 R HN 0.348 nan 8.270 nan 0.000 0.480 77 V N 7.168 127.102 119.914 0.033 0.000 2.406 77 V HA 0.285 4.401 4.120 -0.007 0.000 0.272 77 V C 0.445 176.574 176.094 0.058 0.000 1.043 77 V CA -0.442 61.884 62.300 0.043 0.000 0.915 77 V CB 1.211 33.051 31.823 0.030 0.000 0.988 77 V HN 0.706 nan 8.190 nan 0.000 0.466 78 I N 4.093 124.709 120.570 0.078 0.000 2.354 78 I HA 0.380 4.546 4.170 -0.007 0.000 0.292 78 I C -0.665 175.465 176.117 0.021 0.000 0.989 78 I CA -0.262 61.086 61.300 0.080 0.000 1.188 78 I CB 1.810 39.895 38.000 0.142 0.000 1.342 78 I HN 0.566 nan 8.210 nan 0.000 0.457 79 D N 8.038 128.458 120.400 0.034 0.000 2.461 79 D HA 0.352 4.988 4.640 -0.007 0.000 0.240 79 D C -0.789 175.502 176.300 -0.015 0.000 1.094 79 D CA -0.299 53.725 54.000 0.039 0.000 0.868 79 D CB 0.850 41.697 40.800 0.078 0.000 1.062 79 D HN 0.290 nan 8.370 nan 0.000 0.530 80 L N 3.244 124.397 121.223 -0.117 0.000 2.281 80 L HA 0.505 4.841 4.340 -0.007 0.000 0.285 80 L C 1.321 178.093 176.870 -0.163 0.000 1.074 80 L CA -0.540 54.186 54.840 -0.191 0.000 0.817 80 L CB 1.238 43.065 42.059 -0.386 0.000 1.168 80 L HN 0.738 nan 8.230 nan 0.000 0.434 81 G N 2.211 110.933 108.800 -0.130 0.000 2.368 81 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.290 81 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.290 81 G C 0.758 175.570 174.900 -0.146 0.000 1.098 81 G CA 0.074 45.093 45.100 -0.134 0.000 1.073 81 G HN 0.992 nan 8.290 nan 0.000 0.511 82 C N -0.750 118.492 119.300 -0.097 0.000 2.446 82 C HA 0.504 4.960 4.460 -0.007 0.000 0.279 82 C C 2.700 177.637 174.990 -0.087 0.000 1.366 82 C CA 0.918 59.876 59.018 -0.099 0.000 1.763 82 C CB -1.133 26.563 27.740 -0.072 0.000 1.929 82 C HN 2.527 nan 8.230 nan 0.000 0.509 83 G N 1.291 110.057 108.800 -0.056 0.000 2.591 83 G HA2 -0.393 3.562 3.960 -0.007 0.000 0.298 83 G HA3 -0.393 3.562 3.960 -0.007 0.000 0.298 83 G C 0.951 175.859 174.900 0.013 0.000 1.195 83 G CA 0.886 45.975 45.100 -0.019 0.000 0.989 83 G HN 0.523 nan 8.290 nan 0.000 0.551 84 R N 1.079 121.601 120.500 0.036 0.000 2.120 84 R HA 0.272 4.607 4.340 -0.007 0.000 0.234 84 R C 2.175 178.558 176.300 0.137 0.000 1.123 84 R CA 2.248 58.398 56.100 0.084 0.000 0.975 84 R CB -0.366 29.987 30.300 0.088 0.000 0.866 84 R HN 2.030 nan 8.270 nan 0.000 0.446 85 G N -2.387 106.475 108.800 0.103 0.000 2.173 85 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.142 85 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.142 85 G C 0.753 175.780 174.900 0.211 0.000 1.019 85 G CA -0.067 45.081 45.100 0.079 0.000 0.699 85 G HN 0.447 nan 8.290 nan 0.000 0.495 86 G N 0.239 109.185 108.800 0.243 0.000 2.476 86 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.218 86 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.218 86 G C 1.466 176.647 174.900 0.468 0.000 1.164 86 G CA 1.807 47.111 45.100 0.339 0.000 0.768 86 G HN 0.410 nan 8.290 nan 0.000 0.560 87 W N 1.261 122.630 121.300 0.116 0.000 2.418 87 W HA 0.111 4.767 4.660 -0.007 0.000 0.292 87 W C 3.031 179.629 176.519 0.131 0.000 1.213 87 W CA 0.853 58.275 57.345 0.127 0.000 1.283 87 W CB -0.941 28.569 29.460 0.084 0.000 1.119 87 W HN 0.179 nan 8.180 nan 0.000 0.542 88 S N -0.602 115.246 115.700 0.247 0.000 2.348 88 S HA -0.215 4.251 4.470 -0.007 0.000 0.221 88 S C 1.642 176.256 174.600 0.024 0.000 1.033 88 S CA 1.492 59.711 58.200 0.031 0.000 1.010 88 S CB -0.885 62.197 63.200 -0.197 0.000 0.891 88 S HN 0.180 nan 8.310 nan 0.000 0.442 89 Y N 0.234 120.644 120.300 0.184 0.000 2.274 89 Y HA -0.092 4.454 4.550 -0.007 0.000 0.290 89 Y C 2.167 178.171 175.900 0.174 0.000 1.145 89 Y CA 0.532 58.729 58.100 0.162 0.000 1.203 89 Y CB -0.869 37.689 38.460 0.163 0.000 0.984 89 Y HN 0.372 nan 8.280 nan 0.000 0.533 90 Y N -0.558 119.889 120.300 0.245 0.000 2.089 90 Y HA -0.314 4.231 4.550 -0.007 0.000 0.282 90 Y C 2.515 178.478 175.900 0.104 0.000 1.139 90 Y CA 1.737 59.931 58.100 0.156 0.000 1.123 90 Y CB -0.781 37.745 38.460 0.110 0.000 0.980 90 Y HN 0.083 nan 8.280 nan 0.000 0.493 91 C N 0.764 120.090 119.300 0.043 0.000 2.403 91 C HA -0.217 4.239 4.460 -0.007 0.000 0.279 91 C C 3.025 177.959 174.990 -0.094 0.000 1.269 91 C CA 1.115 60.092 59.018 -0.068 0.000 1.774 91 C CB -1.917 25.846 27.740 0.039 0.000 1.993 91 C HN 0.751 nan 8.230 nan 0.000 0.496 92 A N 0.535 123.338 122.820 -0.029 0.000 2.024 92 A HA 0.001 4.317 4.320 -0.007 0.000 0.220 92 A C 2.321 179.850 177.584 -0.092 0.000 1.164 92 A CA 2.038 54.048 52.037 -0.044 0.000 0.643 92 A CB -0.919 18.106 19.000 0.041 0.000 0.806 92 A HN 0.596 nan 8.150 nan 0.000 0.451 93 G N -1.084 107.688 108.800 -0.045 0.000 2.712 93 G HA2 0.297 4.253 3.960 -0.007 0.000 0.212 93 G HA3 0.297 4.253 3.960 -0.007 0.000 0.212 93 G C 0.538 175.469 174.900 0.052 0.000 1.142 93 G CA -0.178 44.985 45.100 0.105 0.000 0.789 93 G HN 0.406 nan 8.290 nan 0.000 0.535 94 L N 0.634 121.797 121.223 -0.101 0.000 2.331 94 L HA 0.246 4.582 4.340 -0.007 0.000 0.278 94 L C 1.411 178.257 176.870 -0.039 0.000 1.106 94 L CA -0.588 54.194 54.840 -0.097 0.000 0.824 94 L CB 1.426 43.390 42.059 -0.159 0.000 1.142 94 L HN 0.045 nan 8.230 nan 0.000 0.443 95 K N 1.940 122.331 120.400 -0.015 0.000 2.074 95 K HA -0.165 4.150 4.320 -0.007 0.000 0.209 95 K C 1.473 178.060 176.600 -0.022 0.000 1.048 95 K CA 1.508 57.793 56.287 -0.003 0.000 0.926 95 K CB -0.001 32.498 32.500 -0.002 0.000 0.713 95 K HN 0.474 nan 8.250 nan 0.000 0.444 96 K N 0.721 121.103 120.400 -0.031 0.000 2.432 96 K HA 0.039 4.355 4.320 -0.007 0.000 0.196 96 K C 0.258 176.837 176.600 -0.034 0.000 1.038 96 K CA 0.269 56.538 56.287 -0.030 0.000 0.986 96 K CB 0.316 32.798 32.500 -0.030 0.000 0.782 96 K HN -0.058 nan 8.250 nan 0.000 0.485 97 V N 2.260 122.149 119.914 -0.043 0.000 2.530 97 V HA -0.023 4.093 4.120 -0.007 0.000 0.282 97 V C 1.515 177.577 176.094 -0.053 0.000 1.048 97 V CA 0.304 62.577 62.300 -0.045 0.000 0.997 97 V CB 1.279 33.069 31.823 -0.055 0.000 0.987 97 V HN 0.370 nan 8.190 nan 0.000 0.477 98 T N 0.659 115.185 114.554 -0.045 0.000 3.018 98 T HA 0.226 4.572 4.350 -0.007 0.000 0.246 98 T C 0.309 174.972 174.700 -0.061 0.000 1.026 98 T CA 0.247 62.315 62.100 -0.053 0.000 1.081 98 T CB 0.215 69.060 68.868 -0.038 0.000 0.970 98 T HN 0.796 nan 8.240 nan 0.000 0.475 99 E N 0.104 120.276 120.200 -0.046 0.000 2.392 99 E HA 0.609 4.955 4.350 -0.007 0.000 0.279 99 E C -2.062 174.517 176.600 -0.035 0.000 0.964 99 E CA -1.189 55.183 56.400 -0.047 0.000 0.777 99 E CB 2.232 31.912 29.700 -0.034 0.000 1.249 99 E HN 0.016 nan 8.360 nan 0.000 0.449 100 V N 1.583 121.467 119.914 -0.048 0.000 2.531 100 V HA 0.541 4.656 4.120 -0.007 0.000 0.301 100 V C -0.721 175.328 176.094 -0.075 0.000 1.034 100 V CA -0.763 61.509 62.300 -0.048 0.000 0.865 100 V CB 1.632 33.419 31.823 -0.060 0.000 0.995 100 V HN 0.623 nan 8.190 nan 0.000 0.424 101 R N 2.546 123.005 120.500 -0.067 0.000 2.388 101 R HA 0.684 5.020 4.340 -0.007 0.000 0.314 101 R C 0.021 176.187 176.300 -0.223 0.000 0.959 101 R CA -0.066 55.941 56.100 -0.155 0.000 0.851 101 R CB 1.766 32.043 30.300 -0.039 0.000 1.168 101 R HN 0.931 nan 8.270 nan 0.000 0.472 102 G N 2.589 111.182 108.800 -0.344 0.000 2.415 102 G HA2 0.497 4.453 3.960 -0.007 0.000 0.327 102 G HA3 0.497 4.453 3.960 -0.007 0.000 0.327 102 G C -1.412 173.217 174.900 -0.452 0.000 1.182 102 G CA -0.259 44.675 45.100 -0.277 0.000 0.924 102 G HN 0.418 nan 8.290 nan 0.000 0.470 103 Y N 0.201 120.459 120.300 -0.070 0.000 2.409 103 Y HA 0.708 5.253 4.550 -0.007 0.000 0.343 103 Y C 0.580 176.432 175.900 -0.080 0.000 0.973 103 Y CA -0.695 57.369 58.100 -0.060 0.000 1.064 103 Y CB 3.058 41.482 38.460 -0.060 0.000 1.207 103 Y HN 0.591 nan 8.280 nan 0.000 0.452 104 T N 1.286 115.890 114.554 0.083 0.000 2.868 104 T HA 0.230 4.576 4.350 -0.007 0.000 0.306 104 T C 0.529 175.241 174.700 0.020 0.000 1.224 104 T CA -0.726 61.385 62.100 0.019 0.000 1.012 104 T CB 1.860 70.726 68.868 -0.004 0.000 1.221 104 T HN 0.767 nan 8.240 nan 0.000 0.499 105 K N 1.306 121.695 120.400 -0.018 0.000 2.007 105 K HA 0.217 4.533 4.320 -0.007 0.000 0.206 105 K C 1.197 177.784 176.600 -0.022 0.000 1.047 105 K CA 1.496 57.758 56.287 -0.040 0.000 0.937 105 K CB -0.821 31.601 32.500 -0.131 0.000 0.718 105 K HN 0.980 nan 8.250 nan 0.000 0.438 106 G N -0.302 108.498 108.800 0.001 0.000 2.601 106 G HA2 -0.045 3.910 3.960 -0.007 0.000 0.252 106 G HA3 -0.045 3.910 3.960 -0.007 0.000 0.252 106 G C 0.250 175.193 174.900 0.073 0.000 1.294 106 G CA -0.134 44.998 45.100 0.052 0.000 0.912 106 G HN 0.932 nan 8.290 nan 0.000 0.574 107 G N -1.985 106.868 108.800 0.088 0.000 2.756 107 G HA2 0.309 4.264 3.960 -0.007 0.000 0.678 107 G HA3 0.309 4.264 3.960 -0.007 0.000 0.678 107 G C -2.312 172.679 174.900 0.152 0.000 1.349 107 G CA 0.305 45.471 45.100 0.109 0.000 0.847 107 G HN 1.342 nan 8.290 nan 0.000 0.548 108 P HA 0.392 nan 4.420 nan 0.000 0.268 108 P C 1.074 178.406 177.300 0.053 0.000 1.204 108 P CA 1.942 65.089 63.100 0.078 0.000 0.768 108 P CB 0.729 32.462 31.700 0.056 0.000 0.842 109 G N 0.981 109.760 108.800 -0.036 0.000 2.168 109 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.263 109 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.263 109 G C 0.123 174.790 174.900 -0.388 0.000 0.977 109 G CA -0.106 44.882 45.100 -0.186 0.000 0.659 109 G HN 0.706 nan 8.290 nan 0.000 0.533 110 H N -0.393 118.689 119.070 0.020 0.000 2.747 110 H HA 0.541 5.092 4.556 -0.007 0.000 0.371 110 H C -0.303 175.036 175.328 0.017 0.000 1.161 110 H CA -0.873 55.186 56.048 0.019 0.000 1.167 110 H CB 1.827 31.603 29.762 0.023 0.000 1.732 110 H HN 0.190 nan 8.280 nan 0.000 0.544 111 E N 1.312 121.595 120.200 0.138 0.000 2.360 111 E HA 0.082 4.428 4.350 -0.007 0.000 0.269 111 E C -0.580 176.063 176.600 0.072 0.000 1.022 111 E CA 0.076 56.523 56.400 0.078 0.000 0.887 111 E CB 0.635 30.369 29.700 0.056 0.000 0.990 111 E HN 0.390 nan 8.360 nan 0.000 0.426 112 E N 3.705 123.940 120.200 0.059 0.000 2.191 112 E HA 0.382 4.728 4.350 -0.007 0.000 0.274 112 E C -2.431 174.202 176.600 0.054 0.000 0.948 112 E CA -2.436 53.996 56.400 0.053 0.000 0.802 112 E CB 1.172 30.901 29.700 0.049 0.000 1.137 112 E HN 0.271 nan 8.360 nan 0.000 0.397 113 P HA 0.000 nan 4.420 nan 0.000 0.266 113 P C -1.055 176.303 177.300 0.096 0.000 1.195 113 P CA -0.060 63.081 63.100 0.069 0.000 0.768 113 P CB 0.535 32.260 31.700 0.042 0.000 0.838 114 V N 5.591 125.598 119.914 0.154 0.000 2.417 114 V HA 0.328 4.444 4.120 -0.007 0.000 0.291 114 V C -2.129 174.075 176.094 0.183 0.000 1.024 114 V CA -1.948 60.432 62.300 0.134 0.000 0.861 114 V CB 1.393 33.278 31.823 0.104 0.000 0.985 114 V HN 0.505 nan 8.190 nan 0.000 0.436 115 P HA 0.356 nan 4.420 nan 0.000 0.276 115 P C -0.575 176.679 177.300 -0.076 0.000 1.243 115 P CA -0.032 63.108 63.100 0.067 0.000 0.768 115 P CB 0.409 32.111 31.700 0.004 0.000 0.856 116 M N 1.421 120.913 119.600 -0.179 0.000 2.727 116 M HA 0.348 4.824 4.480 -0.007 0.000 0.300 116 M C 0.278 176.310 176.300 -0.447 0.000 1.246 116 M CA -0.608 54.434 55.300 -0.430 0.000 0.835 116 M CB 1.863 33.915 32.600 -0.915 0.000 1.755 116 M HN 0.284 nan 8.290 nan 0.000 0.473 117 S N -1.413 113.998 115.700 -0.482 0.000 2.835 117 S HA 0.255 4.721 4.470 -0.007 0.000 0.248 117 S C 0.124 174.617 174.600 -0.179 0.000 1.070 117 S CA -0.612 57.168 58.200 -0.700 0.000 1.090 117 S CB -0.708 61.961 63.200 -0.885 0.000 0.978 117 S HN 0.755 nan 8.310 nan 0.000 0.510 118 T N -0.642 113.874 114.554 -0.064 0.000 2.828 118 T HA 0.348 4.694 4.350 -0.007 0.000 0.290 118 T C -0.036 174.811 174.700 0.245 0.000 1.019 118 T CA -0.634 61.492 62.100 0.042 0.000 1.031 118 T CB 0.084 68.949 68.868 -0.005 0.000 1.001 118 T HN 0.380 nan 8.240 nan 0.000 0.531 119 Y N 1.199 121.539 120.300 0.068 0.000 2.846 119 Y HA 0.245 4.790 4.550 -0.007 0.000 0.352 119 Y C 1.463 177.413 175.900 0.084 0.000 1.298 119 Y CA 1.329 59.469 58.100 0.068 0.000 1.634 119 Y CB -0.800 37.660 38.460 -0.000 0.000 1.214 119 Y HN 1.241 nan 8.280 nan 0.000 0.529 120 G N 5.591 114.160 108.800 -0.384 0.000 2.134 120 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.209 120 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.209 120 G C 0.752 175.561 174.900 -0.152 0.000 0.993 120 G CA 0.137 44.991 45.100 -0.411 0.000 0.669 120 G HN 0.981 nan 8.290 nan 0.000 0.519 121 W N 1.602 122.885 121.300 -0.029 0.000 2.392 121 W HA -0.158 4.498 4.660 -0.007 0.000 0.279 121 W C 1.400 177.944 176.519 0.043 0.000 1.225 121 W CA 1.258 58.658 57.345 0.093 0.000 1.233 121 W CB -0.987 28.523 29.460 0.083 0.000 1.122 121 W HN 0.616 nan 8.180 nan 0.000 0.561 122 N N 2.272 120.439 118.700 -0.889 0.000 2.494 122 N HA -0.089 4.646 4.740 -0.007 0.000 0.182 122 N C 1.648 176.929 175.510 -0.382 0.000 1.076 122 N CA 1.305 53.815 53.050 -0.899 0.000 0.908 122 N CB -0.755 36.984 38.487 -1.247 0.000 0.967 122 N HN 0.401 nan 8.380 nan 0.000 0.449 123 I N -2.819 117.589 120.570 -0.270 0.000 3.861 123 I HA 0.321 4.486 4.170 -0.007 0.000 0.329 123 I C -0.593 175.465 176.117 -0.098 0.000 1.321 123 I CA -0.561 60.640 61.300 -0.166 0.000 1.126 123 I CB 0.208 38.111 38.000 -0.162 0.000 1.018 123 I HN -0.146 nan 8.210 nan 0.000 0.407 124 V N 2.048 121.928 119.914 -0.057 0.000 2.398 124 V HA 0.398 4.514 4.120 -0.007 0.000 0.286 124 V C -0.105 175.972 176.094 -0.029 0.000 1.026 124 V CA -0.469 61.802 62.300 -0.048 0.000 0.868 124 V CB 1.505 33.305 31.823 -0.038 0.000 0.982 124 V HN 0.252 nan 8.190 nan 0.000 0.443 125 K N 5.817 126.168 120.400 -0.082 0.000 2.535 125 K HA 0.600 4.916 4.320 -0.007 0.000 0.253 125 K C -1.417 175.087 176.600 -0.160 0.000 0.953 125 K CA -0.473 55.764 56.287 -0.084 0.000 0.863 125 K CB 1.872 34.324 32.500 -0.079 0.000 1.111 125 K HN 0.524 nan 8.250 nan 0.000 0.431 126 L N 5.178 126.324 121.223 -0.128 0.000 2.280 126 L HA 0.487 4.822 4.340 -0.007 0.000 0.287 126 L C -0.117 176.684 176.870 -0.116 0.000 1.023 126 L CA -0.787 53.959 54.840 -0.157 0.000 0.819 126 L CB 0.799 42.787 42.059 -0.119 0.000 1.212 126 L HN 0.435 nan 8.230 nan 0.000 0.420 127 M N 1.295 120.794 119.600 -0.169 0.000 2.364 127 M HA 0.541 5.017 4.480 -0.007 0.000 0.334 127 M C -0.512 175.781 176.300 -0.010 0.000 1.107 127 M CA -0.237 55.021 55.300 -0.071 0.000 0.988 127 M CB 1.480 34.050 32.600 -0.050 0.000 1.673 127 M HN 0.407 nan 8.290 nan 0.000 0.441 128 S N 1.128 116.841 115.700 0.021 0.000 2.745 128 S HA 0.810 5.276 4.470 -0.007 0.000 0.292 128 S C 0.898 175.530 174.600 0.053 0.000 1.133 128 S CA 0.702 58.924 58.200 0.037 0.000 0.998 128 S CB 1.110 64.329 63.200 0.031 0.000 1.087 128 S HN 1.438 nan 8.310 nan 0.000 0.551 129 G N 1.358 110.186 108.800 0.047 0.000 2.176 129 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.252 129 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.252 129 G C -0.444 174.491 174.900 0.059 0.000 1.024 129 G CA 0.417 45.544 45.100 0.045 0.000 0.755 129 G HN 0.578 nan 8.290 nan 0.000 0.507 130 K N 0.509 120.954 120.400 0.076 0.000 2.450 130 K HA 0.450 4.766 4.320 -0.007 0.000 0.257 130 K C -0.806 175.839 176.600 0.074 0.000 0.953 130 K CA -0.801 55.544 56.287 0.098 0.000 0.844 130 K CB 1.251 33.854 32.500 0.172 0.000 1.103 130 K HN 0.116 nan 8.250 nan 0.000 0.429 131 D N 3.175 123.636 120.400 0.102 0.000 2.338 131 D HA 0.019 4.654 4.640 -0.007 0.000 0.255 131 D C 0.801 177.169 176.300 0.115 0.000 1.237 131 D CA -0.039 54.051 54.000 0.149 0.000 0.883 131 D CB 1.063 42.042 40.800 0.298 0.000 1.087 131 D HN 0.233 nan 8.370 nan 0.000 0.485 132 V N 4.357 124.219 119.914 -0.088 0.000 2.720 132 V HA -0.234 3.881 4.120 -0.007 0.000 0.256 132 V C 1.674 177.629 176.094 -0.231 0.000 1.082 132 V CA 1.184 63.348 62.300 -0.227 0.000 1.101 132 V CB -0.699 30.889 31.823 -0.391 0.000 0.693 132 V HN 0.544 nan 8.190 nan 0.000 0.479 133 F N -1.309 118.607 119.950 -0.058 0.000 2.722 133 F HA -0.030 4.493 4.527 -0.007 0.000 0.298 133 F C 1.354 176.831 175.800 -0.538 0.000 1.175 133 F CA 0.849 58.682 58.000 -0.279 0.000 1.462 133 F CB -0.467 38.297 39.000 -0.392 0.000 1.111 133 F HN 0.255 nan 8.300 nan 0.000 0.592 134 Y N -1.393 118.996 120.300 0.148 0.000 2.675 134 Y HA 0.314 4.859 4.550 -0.007 0.000 0.248 134 Y C 0.410 176.337 175.900 0.045 0.000 1.161 134 Y CA -0.675 57.480 58.100 0.091 0.000 1.203 134 Y CB 0.295 38.802 38.460 0.078 0.000 1.262 134 Y HN -0.210 nan 8.280 nan 0.000 0.544 135 L N 4.149 125.448 121.223 0.126 0.000 2.278 135 L HA 0.362 4.698 4.340 -0.007 0.000 0.287 135 L C -2.423 174.478 176.870 0.052 0.000 1.072 135 L CA -1.689 53.188 54.840 0.063 0.000 0.819 135 L CB 1.158 43.211 42.059 -0.011 0.000 1.176 135 L HN -0.082 nan 8.230 nan 0.000 0.435 136 P HA 0.147 nan 4.420 nan 0.000 0.267 136 P C -2.427 174.632 177.300 -0.401 0.000 1.209 136 P CA -0.864 62.145 63.100 -0.153 0.000 0.763 136 P CB 0.050 31.687 31.700 -0.106 0.000 0.816 137 P HA 0.122 nan 4.420 nan 0.000 0.268 137 P C -0.435 176.275 177.300 -0.983 0.000 1.205 137 P CA 0.382 62.450 63.100 -1.720 0.000 0.771 137 P CB 0.630 31.442 31.700 -1.478 0.000 0.858 138 E N 1.116 120.754 120.200 -0.937 0.000 2.277 138 E HA 0.303 4.648 4.350 -0.007 0.000 0.266 138 E C -0.568 175.976 176.600 -0.094 0.000 0.901 138 E CA -1.078 55.157 56.400 -0.275 0.000 0.782 138 E CB 1.673 31.358 29.700 -0.025 0.000 1.228 138 E HN 0.251 nan 8.360 nan 0.000 0.424 139 K N 1.308 121.689 120.400 -0.032 0.000 2.412 139 K HA 0.190 4.505 4.320 -0.007 0.000 0.281 139 K C -0.423 176.232 176.600 0.091 0.000 1.027 139 K CA 0.038 56.340 56.287 0.025 0.000 0.989 139 K CB -0.119 32.386 32.500 0.010 0.000 0.935 139 K HN 0.581 nan 8.250 nan 0.000 0.475 140 C N 0.011 119.382 119.300 0.119 0.000 3.170 140 C HA 0.354 4.809 4.460 -0.007 0.000 0.319 140 C C 0.618 175.668 174.990 0.099 0.000 1.260 140 C CA -0.946 58.150 59.018 0.130 0.000 1.374 140 C CB 1.330 29.190 27.740 0.201 0.000 1.739 140 C HN 0.819 nan 8.230 nan 0.000 0.479 141 D N 0.436 120.880 120.400 0.073 0.000 2.249 141 D HA 0.079 4.715 4.640 -0.007 0.000 0.205 141 D C 0.734 177.063 176.300 0.048 0.000 0.962 141 D CA 1.659 55.689 54.000 0.050 0.000 0.860 141 D CB 0.541 41.358 40.800 0.028 0.000 0.955 141 D HN 0.829 nan 8.370 nan 0.000 0.505 142 T N 0.412 115.001 114.554 0.058 0.000 2.971 142 T HA 0.342 4.688 4.350 -0.007 0.000 0.304 142 T C -1.641 173.102 174.700 0.073 0.000 1.038 142 T CA -0.805 61.326 62.100 0.052 0.000 1.007 142 T CB 1.498 70.375 68.868 0.015 0.000 1.055 142 T HN -0.161 nan 8.240 nan 0.000 0.451 143 L N 6.637 127.912 121.223 0.086 0.000 2.280 143 L HA 0.601 4.936 4.340 -0.007 0.000 0.287 143 L C -1.280 175.633 176.870 0.072 0.000 1.023 143 L CA -0.731 54.142 54.840 0.054 0.000 0.819 143 L CB 0.755 42.838 42.059 0.040 0.000 1.212 143 L HN 0.758 nan 8.230 nan 0.000 0.420 144 L N 5.217 126.490 121.223 0.083 0.000 2.329 144 L HA 0.563 4.898 4.340 -0.007 0.000 0.279 144 L C -0.516 176.453 176.870 0.165 0.000 1.014 144 L CA -0.487 54.492 54.840 0.232 0.000 0.814 144 L CB 2.119 44.414 42.059 0.393 0.000 1.257 144 L HN 0.623 nan 8.230 nan 0.000 0.424 145 C N 1.812 121.259 119.300 0.245 0.000 2.642 145 C HA 0.419 4.875 4.460 -0.007 0.000 0.344 145 C C -0.062 174.964 174.990 0.060 0.000 1.110 145 C CA -0.402 58.646 59.018 0.049 0.000 1.298 145 C CB 1.428 29.142 27.740 -0.044 0.000 1.827 145 C HN 0.954 nan 8.230 nan 0.000 0.467 146 D N 3.292 123.599 120.400 -0.155 0.000 2.563 146 D HA 0.370 5.006 4.640 -0.007 0.000 0.237 146 D C 0.322 176.539 176.300 -0.139 0.000 1.282 146 D CA -0.013 53.860 54.000 -0.212 0.000 0.816 146 D CB 0.137 40.547 40.800 -0.650 0.000 1.066 146 D HN 0.651 nan 8.370 nan 0.000 0.501 147 I N 0.503 121.005 120.570 -0.113 0.000 2.779 147 I HA 0.441 4.606 4.170 -0.007 0.000 0.285 147 I C 0.821 176.922 176.117 -0.026 0.000 1.134 147 I CA 0.369 61.620 61.300 -0.082 0.000 1.398 147 I CB 1.145 39.065 38.000 -0.133 0.000 1.404 147 I HN 0.160 nan 8.210 nan 0.000 0.587 148 G N 4.552 113.360 108.800 0.013 0.000 2.661 148 G HA2 -0.047 3.908 3.960 -0.007 0.000 0.262 148 G HA3 -0.047 3.908 3.960 -0.007 0.000 0.262 148 G C -1.086 173.842 174.900 0.047 0.000 1.310 148 G CA -0.858 44.264 45.100 0.036 0.000 1.160 148 G HN 0.652 nan 8.290 nan 0.000 0.598 149 E N 1.786 122.025 120.200 0.065 0.000 2.227 149 E HA 0.549 4.894 4.350 -0.007 0.000 0.282 149 E C 0.670 177.313 176.600 0.072 0.000 1.015 149 E CA -0.524 55.919 56.400 0.073 0.000 0.823 149 E CB 0.821 30.572 29.700 0.085 0.000 1.081 149 E HN 0.372 nan 8.360 nan 0.000 0.396 150 S N 1.938 117.690 115.700 0.086 0.000 2.563 150 S HA 0.093 4.558 4.470 -0.007 0.000 0.284 150 S C -0.223 174.425 174.600 0.079 0.000 1.331 150 S CA -0.031 58.231 58.200 0.103 0.000 1.047 150 S CB 1.024 64.302 63.200 0.131 0.000 0.859 150 S HN 0.461 nan 8.310 nan 0.000 0.514 151 S N 1.768 117.517 115.700 0.081 0.000 2.549 151 S HA 0.536 5.001 4.470 -0.007 0.000 0.280 151 S C -2.321 172.314 174.600 0.058 0.000 1.109 151 S CA -1.667 56.566 58.200 0.055 0.000 0.905 151 S CB 1.319 64.543 63.200 0.039 0.000 1.081 151 S HN 0.300 nan 8.310 nan 0.000 0.477 152 P HA 0.013 nan 4.420 nan 0.000 0.222 152 P C 0.053 177.366 177.300 0.022 0.000 1.147 152 P CA 0.601 63.706 63.100 0.008 0.000 0.790 152 P CB 0.127 31.813 31.700 -0.024 0.000 0.780 153 S N 0.384 116.102 115.700 0.029 0.000 2.430 153 S HA 0.251 4.716 4.470 -0.007 0.000 0.289 153 S C -1.536 173.096 174.600 0.053 0.000 1.143 153 S CA -1.831 56.388 58.200 0.032 0.000 1.067 153 S CB 0.356 63.565 63.200 0.015 0.000 0.964 153 S HN -0.046 nan 8.310 nan 0.000 0.485 154 P HA -0.037 nan 4.420 nan 0.000 0.225 154 P C 1.446 178.753 177.300 0.011 0.000 1.156 154 P CA 0.948 64.104 63.100 0.093 0.000 0.787 154 P CB -0.285 31.544 31.700 0.215 0.000 0.802 155 T N -3.145 111.416 114.554 0.012 0.000 2.942 155 T HA -0.009 4.337 4.350 -0.007 0.000 0.265 155 T C 1.893 176.578 174.700 -0.026 0.000 1.062 155 T CA 0.671 62.762 62.100 -0.015 0.000 1.139 155 T CB -1.265 67.600 68.868 -0.006 0.000 0.883 155 T HN -0.149 nan 8.240 nan 0.000 0.468 156 V N 1.753 121.659 119.914 -0.012 0.000 2.307 156 V HA -0.112 4.003 4.120 -0.007 0.000 0.245 156 V C 2.811 178.892 176.094 -0.021 0.000 1.045 156 V CA 2.007 64.298 62.300 -0.015 0.000 1.024 156 V CB -0.659 31.163 31.823 -0.002 0.000 0.651 156 V HN 0.560 nan 8.190 nan 0.000 0.449 157 E N -0.194 119.999 120.200 -0.012 0.000 2.085 157 E HA -0.295 4.051 4.350 -0.007 0.000 0.194 157 E C 2.267 178.825 176.600 -0.070 0.000 0.994 157 E CA 1.508 57.895 56.400 -0.022 0.000 0.801 157 E CB -0.145 29.556 29.700 0.001 0.000 0.743 157 E HN 0.684 nan 8.360 nan 0.000 0.453 158 E N 0.599 120.740 120.200 -0.098 0.000 2.070 158 E HA -0.228 4.117 4.350 -0.007 0.000 0.197 158 E C 2.124 178.652 176.600 -0.121 0.000 1.004 158 E CA 1.861 58.183 56.400 -0.131 0.000 0.805 158 E CB -0.002 29.627 29.700 -0.119 0.000 0.744 158 E HN 0.213 nan 8.360 nan 0.000 0.451 159 S N -0.276 115.367 115.700 -0.095 0.000 2.461 159 S HA -0.035 4.431 4.470 -0.007 0.000 0.228 159 S C 1.897 176.439 174.600 -0.096 0.000 1.005 159 S CA 0.383 58.523 58.200 -0.101 0.000 0.942 159 S CB -0.127 63.024 63.200 -0.081 0.000 0.776 159 S HN 0.208 nan 8.310 nan 0.000 0.514 160 R N 0.630 121.088 120.500 -0.069 0.000 2.073 160 R HA -0.017 4.318 4.340 -0.007 0.000 0.229 160 R C 2.816 179.103 176.300 -0.022 0.000 1.120 160 R CA 1.660 57.736 56.100 -0.040 0.000 0.967 160 R CB -0.849 29.447 30.300 -0.007 0.000 0.862 160 R HN 0.616 nan 8.270 nan 0.000 0.436 161 T N 0.260 114.783 114.554 -0.051 0.000 2.904 161 T HA -0.016 4.330 4.350 -0.007 0.000 0.267 161 T C 1.872 176.523 174.700 -0.081 0.000 1.059 161 T CA 0.772 62.840 62.100 -0.054 0.000 1.137 161 T CB -0.049 68.771 68.868 -0.080 0.000 0.879 161 T HN 0.109 nan 8.240 nan 0.000 0.467 162 I N 0.414 120.898 120.570 -0.144 0.000 2.226 162 I HA -0.079 4.086 4.170 -0.007 0.000 0.245 162 I C 3.013 179.057 176.117 -0.122 0.000 1.100 162 I CA 1.210 62.375 61.300 -0.225 0.000 1.374 162 I CB -0.388 37.400 38.000 -0.353 0.000 1.057 162 I HN 0.224 nan 8.210 nan 0.000 0.413 163 R N 0.584 121.035 120.500 -0.081 0.000 2.105 163 R HA -0.153 4.182 4.340 -0.007 0.000 0.239 163 R C 2.276 178.672 176.300 0.160 0.000 1.135 163 R CA 1.439 57.516 56.100 -0.040 0.000 0.967 163 R CB -0.094 30.099 30.300 -0.177 0.000 0.861 163 R HN 0.187 nan 8.270 nan 0.000 0.442 164 V N 1.272 121.292 119.914 0.177 0.000 2.307 164 V HA -0.246 3.869 4.120 -0.007 0.000 0.245 164 V C 2.330 178.490 176.094 0.110 0.000 1.045 164 V CA 1.648 64.061 62.300 0.187 0.000 1.024 164 V CB -0.374 31.507 31.823 0.097 0.000 0.651 164 V HN 0.336 nan 8.190 nan 0.000 0.449 165 L N -0.561 120.698 121.223 0.062 0.000 2.127 165 L HA -0.208 4.128 4.340 -0.007 0.000 0.211 165 L C 2.551 179.479 176.870 0.097 0.000 1.089 165 L CA 1.605 56.484 54.840 0.065 0.000 0.757 165 L CB -0.623 41.440 42.059 0.007 0.000 0.899 165 L HN 0.306 nan 8.230 nan 0.000 0.434 166 K N 0.047 120.501 120.400 0.089 0.000 2.062 166 K HA -0.164 4.151 4.320 -0.007 0.000 0.205 166 K C 2.107 178.782 176.600 0.125 0.000 1.051 166 K CA 1.678 58.026 56.287 0.102 0.000 0.941 166 K CB -0.104 32.436 32.500 0.066 0.000 0.719 166 K HN 0.291 nan 8.250 nan 0.000 0.440 167 M N -0.801 118.898 119.600 0.164 0.000 2.288 167 M HA -0.006 4.470 4.480 -0.007 0.000 0.266 167 M C 1.703 178.138 176.300 0.226 0.000 1.072 167 M CA 1.466 56.882 55.300 0.192 0.000 1.132 167 M CB -0.441 32.300 32.600 0.235 0.000 1.386 167 M HN -0.224 nan 8.290 nan 0.000 0.432 168 V N 0.859 120.859 119.914 0.144 0.000 2.548 168 V HA -0.158 3.958 4.120 -0.007 0.000 0.249 168 V C 2.750 178.939 176.094 0.158 0.000 1.055 168 V CA 1.811 64.177 62.300 0.111 0.000 1.065 168 V CB -0.659 31.179 31.823 0.027 0.000 0.681 168 V HN 0.596 nan 8.190 nan 0.000 0.462 169 E N 0.678 120.958 120.200 0.132 0.000 2.048 169 E HA -0.206 4.140 4.350 -0.007 0.000 0.202 169 E C -0.308 176.331 176.600 0.064 0.000 1.021 169 E CA 2.283 58.735 56.400 0.088 0.000 0.825 169 E CB -1.267 28.514 29.700 0.134 0.000 0.756 169 E HN 0.484 nan 8.360 nan 0.000 0.454 170 P HA -0.117 nan 4.420 nan 0.000 0.239 170 P C 0.637 177.891 177.300 -0.077 0.000 1.184 170 P CA 0.810 63.904 63.100 -0.010 0.000 0.760 170 P CB -0.587 31.069 31.700 -0.073 0.000 0.884 171 W N 0.049 121.298 121.300 -0.084 0.000 2.737 171 W HA 0.162 4.818 4.660 -0.007 0.000 0.262 171 W C 0.919 177.372 176.519 -0.110 0.000 1.282 171 W CA 0.026 57.320 57.345 -0.085 0.000 1.386 171 W CB -0.359 29.047 29.460 -0.089 0.000 1.099 171 W HN -0.201 nan 8.180 nan 0.000 0.621 172 L N 1.796 123.017 121.223 -0.004 0.000 2.265 172 L HA 0.308 4.643 4.340 -0.007 0.000 0.288 172 L C 0.992 177.847 176.870 -0.024 0.000 1.058 172 L CA -0.158 54.584 54.840 -0.162 0.000 0.809 172 L CB 1.136 42.790 42.059 -0.677 0.000 1.179 172 L HN -0.243 nan 8.230 nan 0.000 0.429 173 K N 1.896 122.341 120.400 0.074 0.000 2.641 173 K HA 0.270 4.586 4.320 -0.007 0.000 0.222 173 K C 0.062 176.751 176.600 0.147 0.000 1.474 173 K CA 0.267 56.632 56.287 0.129 0.000 0.873 173 K CB 0.724 33.270 32.500 0.078 0.000 1.817 173 K HN 0.417 nan 8.250 nan 0.000 0.419 174 N N 1.733 120.498 118.700 0.109 0.000 2.703 174 N HA 0.229 4.965 4.740 -0.007 0.000 0.283 174 N C -1.629 173.930 175.510 0.082 0.000 1.851 174 N CA -0.361 52.747 53.050 0.096 0.000 0.826 174 N CB 0.674 39.200 38.487 0.065 0.000 1.239 174 N HN 0.407 nan 8.380 nan 0.000 0.495 175 N N -0.655 118.112 118.700 0.111 0.000 2.525 175 N HA 0.228 4.963 4.740 -0.007 0.000 0.270 175 N C -0.655 174.896 175.510 0.069 0.000 1.321 175 N CA -0.553 52.550 53.050 0.089 0.000 0.797 175 N CB 1.187 39.737 38.487 0.105 0.000 1.529 175 N HN -0.144 nan 8.380 nan 0.000 0.491 176 Q N 0.312 120.102 119.800 -0.016 0.000 2.327 176 Q HA 0.435 4.771 4.340 -0.007 0.000 0.254 176 Q C -0.709 175.248 176.000 -0.071 0.000 0.952 176 Q CA 0.028 55.738 55.803 -0.156 0.000 0.884 176 Q CB 0.582 29.242 28.738 -0.131 0.000 1.224 176 Q HN 0.672 nan 8.270 nan 0.000 0.422 177 F N -1.388 118.445 119.950 -0.196 0.000 2.645 177 F HA 0.643 5.165 4.527 -0.007 0.000 0.310 177 F C -1.124 174.531 175.800 -0.242 0.000 1.102 177 F CA -1.486 56.378 58.000 -0.225 0.000 0.952 177 F CB 1.142 39.944 39.000 -0.331 0.000 1.326 177 F HN 0.446 nan 8.300 nan 0.000 0.456 178 C N 3.683 123.047 119.300 0.107 0.000 2.789 178 C HA 0.805 5.261 4.460 -0.007 0.000 0.367 178 C C -1.409 173.754 174.990 0.288 0.000 1.062 178 C CA -0.490 58.562 59.018 0.057 0.000 1.297 178 C CB -0.563 27.083 27.740 -0.158 0.000 1.794 178 C HN 0.768 nan 8.230 nan 0.000 0.474 179 I N 4.888 125.661 120.570 0.338 0.000 2.436 179 I HA 0.391 4.557 4.170 -0.007 0.000 0.289 179 I C -0.116 176.177 176.117 0.293 0.000 1.010 179 I CA -0.395 61.099 61.300 0.323 0.000 1.098 179 I CB 1.709 39.863 38.000 0.257 0.000 1.266 179 I HN 0.544 nan 8.210 nan 0.000 0.434 180 K N 5.510 126.007 120.400 0.162 0.000 2.412 180 K HA 0.323 4.638 4.320 -0.007 0.000 0.284 180 K C -0.989 175.547 176.600 -0.108 0.000 1.046 180 K CA -0.180 55.973 56.287 -0.224 0.000 0.999 180 K CB 0.630 32.989 32.500 -0.235 0.000 0.941 180 K HN 0.429 nan 8.250 nan 0.000 0.474 181 V N 7.772 127.602 119.914 -0.141 0.000 2.304 181 V HA 0.037 4.152 4.120 -0.007 0.000 0.269 181 V C 1.396 177.439 176.094 -0.085 0.000 1.036 181 V CA -0.459 61.800 62.300 -0.068 0.000 0.840 181 V CB 0.892 32.698 31.823 -0.029 0.000 1.036 181 V HN 0.939 nan 8.190 nan 0.000 0.466 182 L N 3.175 124.360 121.223 -0.063 0.000 1.989 182 L HA -0.047 4.289 4.340 -0.007 0.000 0.211 182 L C 1.034 177.905 176.870 0.001 0.000 1.071 182 L CA 1.794 56.620 54.840 -0.022 0.000 0.749 182 L CB 0.182 42.238 42.059 -0.005 0.000 0.890 182 L HN 0.752 nan 8.230 nan 0.000 0.431 183 N N -0.817 117.834 118.700 -0.082 0.000 2.617 183 N HA 0.219 4.955 4.740 -0.007 0.000 0.263 183 N C -2.325 172.995 175.510 -0.316 0.000 1.074 183 N CA -1.510 51.403 53.050 -0.227 0.000 0.841 183 N CB 1.554 39.853 38.487 -0.313 0.000 1.221 183 N HN -0.006 nan 8.380 nan 0.000 0.529 184 P HA 0.137 nan 4.420 nan 0.000 0.267 184 P C 0.493 177.704 177.300 -0.147 0.000 1.289 184 P CA 0.182 63.197 63.100 -0.142 0.000 0.866 184 P CB -0.230 31.468 31.700 -0.003 0.000 1.309 185 Y N -3.247 116.934 120.300 -0.198 0.000 2.510 185 Y HA 0.369 4.914 4.550 -0.008 0.000 0.273 185 Y C 0.939 176.786 175.900 -0.089 0.000 1.119 185 Y CA -0.538 57.452 58.100 -0.184 0.000 1.286 185 Y CB -0.776 37.476 38.460 -0.347 0.000 1.061 185 Y HN -0.277 nan 8.280 nan 0.000 0.542 186 M N 2.719 122.107 119.600 -0.354 0.000 2.219 186 M HA 0.127 4.603 4.480 -0.007 0.000 0.353 186 M C -1.577 174.678 176.300 -0.075 0.000 1.304 186 M CA -2.575 52.623 55.300 -0.171 0.000 1.115 186 M CB 0.476 32.918 32.600 -0.263 0.000 1.664 186 M HN 0.005 nan 8.290 nan 0.000 0.459 187 P HA -0.165 nan 4.420 nan 0.000 0.215 187 P C 1.124 178.422 177.300 -0.003 0.000 1.163 187 P CA 1.974 65.075 63.100 0.001 0.000 0.894 187 P CB -0.131 31.576 31.700 0.013 0.000 0.791 188 T N -1.836 112.712 114.554 -0.011 0.000 2.915 188 T HA -0.065 4.281 4.350 -0.007 0.000 0.269 188 T C 1.805 176.515 174.700 0.016 0.000 1.071 188 T CA 0.952 63.064 62.100 0.020 0.000 1.132 188 T CB -1.138 67.728 68.868 -0.004 0.000 0.878 188 T HN -0.081 nan 8.240 nan 0.000 0.479 189 V N 1.092 120.964 119.914 -0.069 0.000 2.427 189 V HA -0.033 4.083 4.120 -0.007 0.000 0.248 189 V C 2.390 178.458 176.094 -0.043 0.000 1.051 189 V CA 1.070 63.312 62.300 -0.098 0.000 1.048 189 V CB -0.579 31.149 31.823 -0.158 0.000 0.666 189 V HN 0.433 nan 8.190 nan 0.000 0.456 190 I N -0.221 120.328 120.570 -0.035 0.000 2.394 190 I HA -0.203 3.962 4.170 -0.007 0.000 0.251 190 I C 2.549 178.659 176.117 -0.012 0.000 1.136 190 I CA 1.389 62.673 61.300 -0.027 0.000 1.425 190 I CB -0.123 37.869 38.000 -0.013 0.000 1.079 190 I HN 0.385 nan 8.210 nan 0.000 0.425 191 E N -0.399 119.814 120.200 0.022 0.000 2.106 191 E HA -0.213 4.132 4.350 -0.007 0.000 0.192 191 E C 2.011 178.595 176.600 -0.028 0.000 0.984 191 E CA 0.927 57.330 56.400 0.004 0.000 0.806 191 E CB -0.073 29.641 29.700 0.022 0.000 0.750 191 E HN 0.632 nan 8.360 nan 0.000 0.458 192 H N 0.136 119.154 119.070 -0.088 0.000 2.403 192 H HA 0.004 4.555 4.556 -0.007 0.000 0.298 192 H C 2.333 177.562 175.328 -0.164 0.000 1.059 192 H CA 0.703 56.689 56.048 -0.102 0.000 1.363 192 H CB 0.233 29.939 29.762 -0.094 0.000 1.410 192 H HN 0.129 nan 8.280 nan 0.000 0.528 193 L N 0.531 121.703 121.223 -0.084 0.000 2.093 193 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 193 L C 2.564 179.303 176.870 -0.218 0.000 1.085 193 L CA 0.940 55.623 54.840 -0.260 0.000 0.755 193 L CB -0.149 41.765 42.059 -0.241 0.000 0.904 193 L HN 0.159 nan 8.230 nan 0.000 0.435 194 E N 0.384 120.514 120.200 -0.117 0.000 2.017 194 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 194 E C 2.316 178.873 176.600 -0.072 0.000 0.997 194 E CA 1.366 57.720 56.400 -0.076 0.000 0.804 194 E CB -0.023 29.646 29.700 -0.050 0.000 0.757 194 E HN 0.160 nan 8.360 nan 0.000 0.448 195 R N -0.339 120.108 120.500 -0.088 0.000 2.127 195 R HA -0.106 4.230 4.340 -0.007 0.000 0.238 195 R C 2.416 178.686 176.300 -0.049 0.000 1.134 195 R CA 1.105 57.158 56.100 -0.079 0.000 0.975 195 R CB -0.287 29.938 30.300 -0.125 0.000 0.865 195 R HN 0.242 nan 8.270 nan 0.000 0.447 196 L N -0.005 121.169 121.223 -0.081 0.000 2.072 196 L HA -0.164 4.171 4.340 -0.007 0.000 0.205 196 L C 2.731 179.666 176.870 0.107 0.000 1.079 196 L CA 1.167 55.992 54.840 -0.025 0.000 0.752 196 L CB -0.369 41.497 42.059 -0.322 0.000 0.906 196 L HN 0.267 nan 8.230 nan 0.000 0.436 197 Q N 0.187 119.988 119.800 0.002 0.000 2.124 197 Q HA -0.244 4.092 4.340 -0.007 0.000 0.202 197 Q C 2.314 178.415 176.000 0.168 0.000 0.977 197 Q CA 1.405 57.315 55.803 0.179 0.000 0.850 197 Q CB 0.116 28.903 28.738 0.082 0.000 0.901 197 Q HN 0.309 nan 8.270 nan 0.000 0.429 198 R N 0.069 120.612 120.500 0.072 0.000 2.105 198 R HA -0.116 4.220 4.340 -0.007 0.000 0.239 198 R C 2.137 178.453 176.300 0.027 0.000 1.135 198 R CA 1.651 57.776 56.100 0.041 0.000 0.967 198 R CB 0.094 30.396 30.300 0.003 0.000 0.861 198 R HN 0.058 nan 8.270 nan 0.000 0.442 199 K N -1.612 118.788 120.400 -0.000 0.000 2.202 199 K HA 0.004 4.319 4.320 -0.007 0.000 0.201 199 K C 0.971 177.419 176.600 -0.253 0.000 1.051 199 K CA 0.724 56.911 56.287 -0.167 0.000 0.977 199 K CB 0.427 32.753 32.500 -0.289 0.000 0.792 199 K HN 0.317 nan 8.250 nan 0.000 0.469 200 H N -1.064 118.161 119.070 0.257 0.000 2.893 200 H HA 0.203 4.755 4.556 -0.007 0.000 0.270 200 H C 0.870 176.429 175.328 0.385 0.000 1.095 200 H CA 0.560 56.788 56.048 0.300 0.000 1.186 200 H CB 1.187 31.104 29.762 0.259 0.000 1.562 200 H HN 0.366 nan 8.280 nan 0.000 0.536 201 G N 0.711 109.781 108.800 0.450 0.000 2.598 201 G HA2 0.008 3.964 3.960 -0.007 0.000 0.244 201 G HA3 0.008 3.964 3.960 -0.007 0.000 0.244 201 G C 0.389 175.620 174.900 0.551 0.000 1.302 201 G CA 0.089 45.415 45.100 0.377 0.000 0.903 201 G HN 1.017 nan 8.290 nan 0.000 0.575 202 G N -2.809 106.189 108.800 0.330 0.000 2.698 202 G HA2 0.419 4.374 3.960 -0.007 0.000 0.225 202 G HA3 0.419 4.374 3.960 -0.007 0.000 0.225 202 G C -0.436 174.691 174.900 0.377 0.000 1.345 202 G CA 0.750 46.027 45.100 0.294 0.000 0.871 202 G HN 2.145 nan 8.290 nan 0.000 0.540 203 M N -0.820 119.006 119.600 0.376 0.000 2.618 203 M HA 0.675 5.151 4.480 -0.007 0.000 0.281 203 M C -0.712 175.818 176.300 0.382 0.000 1.267 203 M CA -1.094 54.392 55.300 0.309 0.000 0.845 203 M CB 1.782 34.493 32.600 0.184 0.000 1.732 203 M HN 0.679 nan 8.290 nan 0.000 0.461 204 L N 2.062 123.444 121.223 0.266 0.000 2.292 204 L HA 0.702 5.037 4.340 -0.007 0.000 0.284 204 L C -0.897 176.112 176.870 0.230 0.000 1.065 204 L CA -0.699 54.288 54.840 0.246 0.000 0.806 204 L CB 1.455 43.608 42.059 0.157 0.000 1.175 204 L HN 0.389 nan 8.230 nan 0.000 0.431 205 V N 3.494 123.576 119.914 0.279 0.000 2.789 205 V HA 0.499 4.614 4.120 -0.007 0.000 0.311 205 V C -0.166 176.145 176.094 0.362 0.000 1.073 205 V CA -0.955 61.544 62.300 0.332 0.000 0.921 205 V CB 2.304 34.396 31.823 0.449 0.000 1.009 205 V HN 0.588 nan 8.190 nan 0.000 0.426 206 R N 2.569 123.215 120.500 0.243 0.000 2.308 206 R HA 0.338 4.673 4.340 -0.007 0.000 0.305 206 R C -0.391 175.890 176.300 -0.033 0.000 1.053 206 R CA -0.190 55.983 56.100 0.121 0.000 0.957 206 R CB 0.648 30.948 30.300 0.000 0.000 1.022 206 R HN 0.853 nan 8.270 nan 0.000 0.461 207 N N 4.031 122.670 118.700 -0.101 0.000 2.422 207 N HA 0.240 4.975 4.740 -0.007 0.000 0.266 207 N C -1.742 173.405 175.510 -0.605 0.000 1.007 207 N CA -1.576 51.103 53.050 -0.620 0.000 0.941 207 N CB 1.421 39.641 38.487 -0.446 0.000 1.115 207 N HN 0.240 nan 8.380 nan 0.000 0.492 208 P HA -0.103 nan 4.420 nan 0.000 0.221 208 P C 0.547 177.606 177.300 -0.402 0.000 1.145 208 P CA 1.048 63.818 63.100 -0.549 0.000 0.795 208 P CB 0.248 31.605 31.700 -0.571 0.000 0.775 209 L N -2.196 118.762 121.223 -0.442 0.000 2.492 209 L HA 0.053 4.389 4.340 -0.007 0.000 0.223 209 L C 0.873 177.643 176.870 -0.166 0.000 1.132 209 L CA 0.200 54.880 54.840 -0.267 0.000 0.850 209 L CB -0.526 41.382 42.059 -0.251 0.000 0.966 209 L HN -0.186 nan 8.230 nan 0.000 0.454 210 S N 0.487 116.092 115.700 -0.157 0.000 2.562 210 S HA 0.202 4.668 4.470 -0.007 0.000 0.281 210 S C 0.502 175.041 174.600 -0.101 0.000 1.333 210 S CA -0.357 57.806 58.200 -0.061 0.000 1.052 210 S CB 0.554 63.750 63.200 -0.007 0.000 0.884 210 S HN 0.213 nan 8.310 nan 0.000 0.506 211 R N 1.776 122.238 120.500 -0.063 0.000 2.707 211 R HA 0.178 4.514 4.340 -0.007 0.000 0.270 211 R C 0.954 177.176 176.300 -0.130 0.000 1.083 211 R CA -0.601 55.434 56.100 -0.107 0.000 1.182 211 R CB 0.202 30.461 30.300 -0.068 0.000 1.084 211 R HN 0.532 nan 8.270 nan 0.000 0.528 212 N N 0.156 118.703 118.700 -0.255 0.000 2.512 212 N HA -0.108 4.628 4.740 -0.007 0.000 0.183 212 N C 1.064 176.626 175.510 0.085 0.000 1.073 212 N CA 1.114 53.974 53.050 -0.316 0.000 0.911 212 N CB 0.005 37.940 38.487 -0.919 0.000 0.964 212 N HN 0.525 nan 8.380 nan 0.000 0.447 213 S N -1.658 114.115 115.700 0.121 0.000 2.562 213 S HA 0.042 4.508 4.470 -0.007 0.000 0.221 213 S C 0.926 175.865 174.600 0.566 0.000 0.975 213 S CA -0.135 58.297 58.200 0.388 0.000 0.918 213 S CB 0.165 63.466 63.200 0.168 0.000 0.772 213 S HN 0.128 nan 8.310 nan 0.000 0.531 214 T N 0.247 115.050 114.554 0.414 0.000 2.887 214 T HA 0.323 4.669 4.350 -0.007 0.000 0.288 214 T C -0.294 174.512 174.700 0.177 0.000 1.021 214 T CA -0.681 61.655 62.100 0.394 0.000 1.000 214 T CB 1.281 70.289 68.868 0.233 0.000 1.034 214 T HN 0.271 nan 8.240 nan 0.000 0.467 215 H N 2.664 121.793 119.070 0.098 0.000 2.517 215 H HA 0.315 4.867 4.556 -0.008 0.000 0.282 215 H C 0.339 175.661 175.328 -0.010 0.000 1.023 215 H CA -0.040 55.921 56.048 -0.144 0.000 1.169 215 H CB 0.250 29.966 29.762 -0.077 0.000 1.454 215 H HN 0.731 nan 8.280 nan 0.000 0.556 216 E N 1.110 121.387 120.200 0.129 0.000 2.975 216 E HA -0.123 4.222 4.350 -0.007 0.000 0.269 216 E C -0.249 176.383 176.600 0.052 0.000 0.905 216 E CA 0.753 57.182 56.400 0.049 0.000 0.967 216 E CB 0.496 30.232 29.700 0.060 0.000 0.925 216 E HN 0.352 nan 8.360 nan 0.000 0.507 217 M N 2.303 121.898 119.600 -0.009 0.000 2.531 217 M HA 0.328 4.804 4.480 -0.007 0.000 0.286 217 M C -1.531 174.752 176.300 -0.029 0.000 1.232 217 M CA -0.679 54.676 55.300 0.093 0.000 0.877 217 M CB 1.869 34.554 32.600 0.141 0.000 1.726 217 M HN 0.375 nan 8.290 nan 0.000 0.463 218 Y N 0.282 120.708 120.300 0.211 0.000 2.335 218 Y HA 0.282 4.828 4.550 -0.007 0.000 0.338 218 Y C -0.790 175.220 175.900 0.182 0.000 0.977 218 Y CA -0.352 57.842 58.100 0.157 0.000 1.114 218 Y CB 1.190 39.645 38.460 -0.008 0.000 1.182 218 Y HN 0.598 nan 8.280 nan 0.000 0.463 219 W N 6.637 128.028 121.300 0.152 0.000 2.481 219 W HA 0.425 5.081 4.660 -0.007 0.000 0.320 219 W C -1.456 175.191 176.519 0.212 0.000 1.209 219 W CA -1.295 56.160 57.345 0.185 0.000 1.400 219 W CB -0.162 29.413 29.460 0.192 0.000 1.361 219 W HN 0.349 nan 8.180 nan 0.000 0.456 220 I N 4.832 125.473 120.570 0.118 0.000 2.498 220 I HA 0.145 4.311 4.170 -0.007 0.000 0.301 220 I C 1.646 177.462 176.117 -0.500 0.000 0.984 220 I CA 0.079 61.233 61.300 -0.243 0.000 1.204 220 I CB 2.063 39.937 38.000 -0.210 0.000 1.362 220 I HN 0.522 nan 8.210 nan 0.000 0.471 221 S N 3.489 118.629 115.700 -0.933 0.000 2.406 221 S HA 0.123 4.589 4.470 -0.007 0.000 0.224 221 S C 0.499 174.812 174.600 -0.479 0.000 1.030 221 S CA 0.312 57.790 58.200 -1.203 0.000 0.958 221 S CB -0.203 62.057 63.200 -1.567 0.000 0.811 221 S HN 0.632 nan 8.310 nan 0.000 0.489 222 N N 2.431 120.940 118.700 -0.318 0.000 2.678 222 N HA 0.633 5.368 4.740 -0.007 0.000 0.231 222 N C -0.005 175.455 175.510 -0.082 0.000 1.038 222 N CA 0.225 53.178 53.050 -0.162 0.000 0.932 222 N CB 0.899 39.301 38.487 -0.140 0.000 1.176 222 N HN 0.620 nan 8.380 nan 0.000 0.511 223 G N -0.841 107.939 108.800 -0.033 0.000 2.328 223 G HA2 0.423 4.379 3.960 -0.007 0.000 0.295 223 G HA3 0.423 4.379 3.960 -0.007 0.000 0.295 223 G C -1.643 173.293 174.900 0.060 0.000 1.413 223 G CA -0.554 44.559 45.100 0.021 0.000 0.817 223 G HN 0.316 nan 8.290 nan 0.000 0.546 224 T N -1.761 112.836 114.554 0.073 0.000 2.840 224 T HA 0.935 5.280 4.350 -0.007 0.000 0.317 224 T C -0.029 174.720 174.700 0.082 0.000 1.401 224 T CA 1.033 63.184 62.100 0.084 0.000 1.028 224 T CB 1.384 70.290 68.868 0.063 0.000 1.317 224 T HN 2.745 nan 8.240 nan 0.000 0.495 225 G N 2.309 111.159 108.800 0.083 0.000 2.369 225 G HA2 0.182 4.137 3.960 -0.007 0.000 0.295 225 G HA3 0.182 4.137 3.960 -0.007 0.000 0.295 225 G C -1.550 173.391 174.900 0.069 0.000 1.298 225 G CA -0.849 44.293 45.100 0.070 0.000 0.940 225 G HN 0.855 nan 8.290 nan 0.000 0.536 226 N N 0.993 119.728 118.700 0.058 0.000 2.399 226 N HA 0.234 4.970 4.740 -0.007 0.000 0.259 226 N C 1.952 177.495 175.510 0.055 0.000 1.160 226 N CA -0.085 52.995 53.050 0.050 0.000 0.946 226 N CB 0.416 38.929 38.487 0.042 0.000 1.156 226 N HN 0.706 nan 8.380 nan 0.000 0.489 227 I N 1.276 121.875 120.570 0.049 0.000 2.439 227 I HA -0.134 4.032 4.170 -0.007 0.000 0.251 227 I C 1.388 177.531 176.117 0.043 0.000 1.139 227 I CA 0.618 61.946 61.300 0.046 0.000 1.438 227 I CB -0.191 37.819 38.000 0.017 0.000 1.085 227 I HN 0.130 nan 8.210 nan 0.000 0.427 228 V N 2.448 122.382 119.914 0.034 0.000 2.255 228 V HA -0.281 3.835 4.120 -0.007 0.000 0.247 228 V C 3.058 179.181 176.094 0.049 0.000 1.051 228 V CA 2.606 64.929 62.300 0.038 0.000 1.018 228 V CB -0.817 31.023 31.823 0.029 0.000 0.641 228 V HN 0.749 nan 8.190 nan 0.000 0.445 229 S N 0.641 116.369 115.700 0.047 0.000 2.387 229 S HA -0.174 4.292 4.470 -0.007 0.000 0.226 229 S C 2.147 176.782 174.600 0.057 0.000 1.026 229 S CA 1.411 59.640 58.200 0.049 0.000 0.972 229 S CB -0.694 62.531 63.200 0.042 0.000 0.814 229 S HN 0.721 nan 8.310 nan 0.000 0.477 230 S N 1.733 117.471 115.700 0.064 0.000 2.399 230 S HA -0.055 4.411 4.470 -0.007 0.000 0.231 230 S C 1.826 176.476 174.600 0.083 0.000 1.022 230 S CA 1.033 59.277 58.200 0.073 0.000 0.983 230 S CB -1.021 62.231 63.200 0.087 0.000 0.803 230 S HN 0.364 nan 8.310 nan 0.000 0.480 231 V N 3.130 123.100 119.914 0.095 0.000 2.307 231 V HA -0.148 3.968 4.120 -0.007 0.000 0.245 231 V C 2.593 178.774 176.094 0.145 0.000 1.045 231 V CA 1.988 64.371 62.300 0.138 0.000 1.024 231 V CB -1.021 30.873 31.823 0.119 0.000 0.651 231 V HN 0.501 nan 8.190 nan 0.000 0.449 232 N N -0.105 118.653 118.700 0.098 0.000 2.205 232 N HA -0.136 4.599 4.740 -0.007 0.000 0.186 232 N C 1.764 177.309 175.510 0.057 0.000 1.015 232 N CA 1.538 54.636 53.050 0.079 0.000 0.862 232 N CB -0.310 38.214 38.487 0.061 0.000 0.986 232 N HN 0.458 nan 8.380 nan 0.000 0.429 233 M N -0.144 119.484 119.600 0.046 0.000 2.175 233 M HA -0.069 4.407 4.480 -0.007 0.000 0.264 233 M C 1.995 178.285 176.300 -0.016 0.000 1.063 233 M CA 0.854 56.166 55.300 0.021 0.000 1.119 233 M CB -0.099 32.517 32.600 0.026 0.000 1.377 233 M HN -0.102 nan 8.290 nan 0.000 0.415 234 V N -0.306 119.591 119.914 -0.029 0.000 2.343 234 V HA -0.237 3.879 4.120 -0.007 0.000 0.247 234 V C 2.365 178.310 176.094 -0.248 0.000 1.051 234 V CA 1.969 64.174 62.300 -0.158 0.000 1.036 234 V CB -0.750 30.958 31.823 -0.191 0.000 0.654 234 V HN 0.418 nan 8.190 nan 0.000 0.451 235 S N -0.386 115.268 115.700 -0.077 0.000 2.353 235 S HA -0.223 4.242 4.470 -0.007 0.000 0.222 235 S C 2.117 176.701 174.600 -0.026 0.000 1.035 235 S CA 1.696 59.882 58.200 -0.022 0.000 1.025 235 S CB -0.334 62.934 63.200 0.112 0.000 0.902 235 S HN 0.531 nan 8.310 nan 0.000 0.440 236 R N 0.634 121.138 120.500 0.006 0.000 2.081 236 R HA 0.002 4.337 4.340 -0.007 0.000 0.235 236 R C 2.398 178.704 176.300 0.010 0.000 1.131 236 R CA 0.978 57.096 56.100 0.029 0.000 0.960 236 R CB -0.586 29.732 30.300 0.029 0.000 0.856 236 R HN 0.307 nan 8.270 nan 0.000 0.436 237 L N 1.306 122.504 121.223 -0.042 0.000 2.012 237 L HA -0.193 4.142 4.340 -0.007 0.000 0.210 237 L C 1.980 178.803 176.870 -0.079 0.000 1.073 237 L CA 1.855 56.656 54.840 -0.065 0.000 0.748 237 L CB -0.487 41.511 42.059 -0.101 0.000 0.891 237 L HN 0.280 nan 8.230 nan 0.000 0.431 238 L N -0.748 120.388 121.223 -0.146 0.000 2.109 238 L HA -0.228 4.107 4.340 -0.007 0.000 0.207 238 L C 2.686 179.622 176.870 0.109 0.000 1.086 238 L CA 0.740 55.504 54.840 -0.127 0.000 0.760 238 L CB -0.420 41.361 42.059 -0.462 0.000 0.910 238 L HN 0.269 nan 8.230 nan 0.000 0.437 239 L N -0.106 121.248 121.223 0.220 0.000 2.046 239 L HA -0.220 4.116 4.340 -0.007 0.000 0.208 239 L C 2.280 179.366 176.870 0.360 0.000 1.077 239 L CA 1.064 56.177 54.840 0.455 0.000 0.747 239 L CB -0.531 41.721 42.059 0.322 0.000 0.896 239 L HN 0.346 nan 8.230 nan 0.000 0.432 240 N N 0.155 118.963 118.700 0.180 0.000 2.289 240 N HA -0.140 4.596 4.740 -0.007 0.000 0.184 240 N C 1.711 177.298 175.510 0.127 0.000 1.016 240 N CA 0.988 54.118 53.050 0.134 0.000 0.872 240 N CB -0.179 38.349 38.487 0.068 0.000 0.973 240 N HN 0.275 nan 8.380 nan 0.000 0.433 241 R N -0.827 119.729 120.500 0.094 0.000 2.307 241 R HA 0.070 4.405 4.340 -0.007 0.000 0.199 241 R C 1.147 177.557 176.300 0.183 0.000 1.000 241 R CA 0.242 56.385 56.100 0.071 0.000 1.023 241 R CB -0.108 30.154 30.300 -0.063 0.000 0.908 241 R HN 0.176 nan 8.270 nan 0.000 0.473 242 F N 0.307 120.425 119.950 0.280 0.000 2.098 242 F HA -0.150 4.374 4.527 -0.004 0.000 0.294 242 F C 2.725 178.585 175.800 0.101 0.000 1.107 242 F CA 1.700 59.777 58.000 0.128 0.000 1.234 242 F CB -0.829 38.163 39.000 -0.013 0.000 1.002 242 F HN 0.018 nan 8.300 nan 0.000 0.472 243 T N -1.930 112.793 114.554 0.282 0.000 2.985 243 T HA -0.020 4.326 4.350 -0.007 0.000 0.266 243 T C 1.061 175.837 174.700 0.127 0.000 1.076 243 T CA 0.287 62.487 62.100 0.167 0.000 1.135 243 T CB -0.441 68.503 68.868 0.126 0.000 0.890 243 T HN -0.010 nan 8.240 nan 0.000 0.480 244 M N 4.030 123.701 119.600 0.120 0.000 2.269 244 M HA 0.113 4.588 4.480 -0.007 0.000 0.350 244 M C 0.460 176.811 176.300 0.085 0.000 1.429 244 M CA -0.135 55.211 55.300 0.078 0.000 1.063 244 M CB 0.437 33.065 32.600 0.047 0.000 1.841 244 M HN 0.351 nan 8.290 nan 0.000 0.455 245 T N 0.468 115.063 114.554 0.069 0.000 2.933 245 T HA -0.068 4.278 4.350 -0.007 0.000 0.306 245 T C 0.274 175.024 174.700 0.084 0.000 1.045 245 T CA -0.341 61.808 62.100 0.082 0.000 1.143 245 T CB 0.157 69.061 68.868 0.059 0.000 1.003 245 T HN 0.628 nan 8.240 nan 0.000 0.540 246 H N 3.169 122.256 119.070 0.028 0.000 3.094 246 H HA 0.065 4.617 4.556 -0.007 0.000 0.320 246 H C 0.273 175.598 175.328 -0.005 0.000 1.000 246 H CA 0.436 56.491 56.048 0.012 0.000 1.413 246 H CB 0.302 30.074 29.762 0.017 0.000 1.405 246 H HN 0.586 nan 8.280 nan 0.000 0.586 247 R N 4.167 124.324 120.500 -0.571 0.000 2.637 247 R HA 0.312 4.647 4.340 -0.007 0.000 0.291 247 R C 0.086 176.044 176.300 -0.570 0.000 0.963 247 R CA -1.085 54.770 56.100 -0.408 0.000 0.901 247 R CB 1.668 31.826 30.300 -0.237 0.000 1.160 247 R HN 0.630 nan 8.270 nan 0.000 0.457 248 R N 2.172 122.511 120.500 -0.269 0.000 2.590 248 R HA 0.156 4.491 4.340 -0.007 0.000 0.274 248 R C -2.215 173.997 176.300 -0.147 0.000 1.061 248 R CA -1.747 54.263 56.100 -0.150 0.000 1.081 248 R CB -0.209 30.064 30.300 -0.045 0.000 0.984 248 R HN 0.354 nan 8.270 nan 0.000 0.448 249 P HA 0.009 nan 4.420 nan 0.000 0.267 249 P C -0.478 176.777 177.300 -0.075 0.000 1.200 249 P CA 0.284 63.324 63.100 -0.101 0.000 0.772 249 P CB 0.373 32.028 31.700 -0.075 0.000 0.855 250 T N 3.926 118.434 114.554 -0.077 0.000 2.727 250 T HA 0.264 4.609 4.350 -0.007 0.000 0.295 250 T C 0.559 175.232 174.700 -0.045 0.000 0.915 250 T CA 0.050 62.117 62.100 -0.055 0.000 1.066 250 T CB -0.541 68.294 68.868 -0.054 0.000 0.891 250 T HN 0.146 nan 8.240 nan 0.000 0.516 251 I N 4.056 124.607 120.570 -0.031 0.000 2.352 251 I HA 0.221 4.387 4.170 -0.007 0.000 0.290 251 I C 0.788 176.896 176.117 -0.015 0.000 1.036 251 I CA 0.071 61.357 61.300 -0.023 0.000 1.336 251 I CB 0.709 38.699 38.000 -0.016 0.000 1.407 251 I HN 0.575 nan 8.210 nan 0.000 0.497 252 E N 5.359 125.552 120.200 -0.012 0.000 2.249 252 E HA 0.457 4.802 4.350 -0.007 0.000 0.263 252 E C -0.673 175.929 176.600 0.004 0.000 0.950 252 E CA -1.137 55.261 56.400 -0.003 0.000 0.827 252 E CB 1.534 31.235 29.700 0.001 0.000 1.220 252 E HN 0.380 nan 8.360 nan 0.000 0.411 253 K N 1.168 121.574 120.400 0.010 0.000 2.237 253 K HA 0.089 4.405 4.320 -0.007 0.000 0.270 253 K C -0.301 176.315 176.600 0.026 0.000 1.015 253 K CA -0.443 55.855 56.287 0.018 0.000 0.949 253 K CB 0.559 33.069 32.500 0.017 0.000 0.976 253 K HN 0.383 nan 8.250 nan 0.000 0.472 254 D N 0.722 121.145 120.400 0.038 0.000 2.371 254 D HA 0.061 4.696 4.640 -0.007 0.000 0.242 254 D C -0.605 175.734 176.300 0.066 0.000 1.218 254 D CA -0.447 53.584 54.000 0.052 0.000 0.945 254 D CB 0.908 41.750 40.800 0.070 0.000 1.137 254 D HN 0.024 nan 8.370 nan 0.000 0.464 255 V N 1.624 121.587 119.914 0.082 0.000 2.614 255 V HA 0.078 4.194 4.120 -0.007 0.000 0.291 255 V C 0.262 176.430 176.094 0.123 0.000 1.049 255 V CA -0.179 62.187 62.300 0.110 0.000 1.038 255 V CB 1.153 33.064 31.823 0.146 0.000 0.980 255 V HN 0.492 nan 8.190 nan 0.000 0.481 256 D N 3.323 123.791 120.400 0.113 0.000 2.412 256 D HA 0.374 5.009 4.640 -0.007 0.000 0.224 256 D C 0.632 177.002 176.300 0.117 0.000 1.093 256 D CA -0.267 53.801 54.000 0.113 0.000 0.850 256 D CB 0.855 41.710 40.800 0.092 0.000 1.046 256 D HN 0.472 nan 8.370 nan 0.000 0.507 257 L N 3.208 124.501 121.223 0.118 0.000 2.592 257 L HA 0.322 4.658 4.340 -0.007 0.000 0.227 257 L C 1.546 178.452 176.870 0.061 0.000 1.127 257 L CA 0.101 55.011 54.840 0.116 0.000 0.884 257 L CB -0.849 41.300 42.059 0.151 0.000 1.065 257 L HN 0.717 nan 8.230 nan 0.000 0.457 258 G N 0.719 109.506 108.800 -0.022 0.000 2.569 258 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.259 258 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.259 258 G C -0.343 174.377 174.900 -0.300 0.000 1.263 258 G CA -0.166 44.826 45.100 -0.181 0.000 0.928 258 G HN 0.639 nan 8.290 nan 0.000 0.572 259 A N -1.799 120.935 122.820 -0.142 0.000 2.609 259 A HA 1.205 5.520 4.320 -0.007 0.000 0.291 259 A C 0.864 178.564 177.584 0.193 0.000 1.096 259 A CA 1.223 53.237 52.037 -0.039 0.000 0.684 259 A CB 1.074 19.960 19.000 -0.190 0.000 1.282 259 A HN 3.265 nan 8.150 nan 0.000 0.412 260 G N -0.810 108.138 108.800 0.248 0.000 2.592 260 G HA2 0.503 4.459 3.960 -0.007 0.000 0.684 260 G HA3 0.503 4.459 3.960 -0.007 0.000 0.684 260 G C -0.113 174.913 174.900 0.209 0.000 1.291 260 G CA 0.378 45.642 45.100 0.273 0.000 0.891 260 G HN 2.393 nan 8.290 nan 0.000 0.544 261 T N -1.727 112.853 114.554 0.043 0.000 2.910 261 T HA 0.895 5.240 4.350 -0.007 0.000 0.279 261 T C 0.316 174.839 174.700 -0.295 0.000 0.989 261 T CA -0.574 61.375 62.100 -0.252 0.000 0.968 261 T CB 2.103 70.815 68.868 -0.260 0.000 1.135 261 T HN 0.845 nan 8.240 nan 0.000 0.562 262 R N -1.292 118.987 120.500 -0.368 0.000 2.855 262 R HA 0.606 4.941 4.340 -0.007 0.000 0.266 262 R C 0.248 176.422 176.300 -0.209 0.000 1.034 262 R CA -0.729 55.194 56.100 -0.296 0.000 0.944 262 R CB 0.634 30.697 30.300 -0.395 0.000 1.219 262 R HN 0.983 nan 8.270 nan 0.000 0.474 263 H N 0.000 118.984 119.070 -0.143 0.000 2.539 263 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 263 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 263 H CB 0.000 29.721 29.762 -0.068 0.000 1.292 263 H HN 0.000 nan 8.280 nan 0.000 0.496