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_D 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 1.083 109.895 108.800 0.020 0.000 2.295 6 G HA2 -0.283 3.679 3.960 0.002 0.000 0.287 6 G HA3 -0.283 3.679 3.960 0.002 0.000 0.287 6 G C -0.333 174.587 174.900 0.033 0.000 1.055 6 G CA 0.764 45.879 45.100 0.025 0.000 0.922 6 G HN 0.509 nan 8.290 nan 0.000 0.503 7 E N 0.778 120.998 120.200 0.033 0.000 2.324 7 E HA 0.374 4.725 4.350 0.002 0.000 0.271 7 E C 1.190 177.819 176.600 0.049 0.000 1.028 7 E CA 0.301 56.727 56.400 0.043 0.000 0.890 7 E CB 0.389 30.108 29.700 0.033 0.000 1.004 7 E HN 0.410 nan 8.360 nan 0.000 0.431 8 T N 2.350 116.945 114.554 0.068 0.000 2.813 8 T HA 0.044 4.395 4.350 0.002 0.000 0.297 8 T C 1.319 176.049 174.700 0.049 0.000 1.036 8 T CA -0.480 61.663 62.100 0.071 0.000 1.044 8 T CB 0.720 69.657 68.868 0.115 0.000 0.993 8 T HN 0.523 nan 8.240 nan 0.000 0.535 9 L N 2.996 124.244 121.223 0.043 0.000 2.141 9 L HA 0.179 4.520 4.340 0.002 0.000 0.209 9 L C 2.787 179.664 176.870 0.011 0.000 1.094 9 L CA 2.046 56.913 54.840 0.045 0.000 0.763 9 L CB -0.893 41.202 42.059 0.060 0.000 0.908 9 L HN 1.003 nan 8.230 nan 0.000 0.437 10 G N -1.286 107.420 108.800 -0.157 0.000 2.422 10 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 10 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 10 G C 1.513 176.065 174.900 -0.581 0.000 1.146 10 G CA 0.546 45.232 45.100 -0.689 0.000 0.769 10 G HN 0.407 nan 8.290 nan 0.000 0.547 11 E N -0.117 119.954 120.200 -0.214 0.000 2.106 11 E HA -0.076 4.276 4.350 0.002 0.000 0.192 11 E C 2.334 178.957 176.600 0.038 0.000 0.984 11 E CA 0.818 57.242 56.400 0.041 0.000 0.806 11 E CB -0.036 29.740 29.700 0.126 0.000 0.750 11 E HN 0.431 nan 8.360 nan 0.000 0.458 12 K N 0.131 120.557 120.400 0.043 0.000 2.097 12 K HA -0.185 4.136 4.320 0.002 0.000 0.205 12 K C 1.896 178.540 176.600 0.073 0.000 1.050 12 K CA 1.235 57.547 56.287 0.043 0.000 0.938 12 K CB -0.145 32.385 32.500 0.050 0.000 0.718 12 K HN 0.182 nan 8.250 nan 0.000 0.442 13 W N 1.993 123.276 121.300 -0.028 0.000 2.355 13 W HA -0.161 4.500 4.660 0.002 0.000 0.309 13 W C 1.779 178.353 176.519 0.092 0.000 1.206 13 W CA 1.229 58.630 57.345 0.092 0.000 1.284 13 W CB -0.031 29.512 29.460 0.138 0.000 1.145 13 W HN -0.138 nan 8.180 nan 0.000 0.502 14 K N 0.919 121.247 120.400 -0.120 0.000 2.063 14 K HA -0.197 4.124 4.320 0.002 0.000 0.208 14 K C 1.898 178.336 176.600 -0.270 0.000 1.048 14 K CA 1.915 57.992 56.287 -0.349 0.000 0.928 14 K CB -0.414 32.100 32.500 0.024 0.000 0.713 14 K HN 0.301 nan 8.250 nan 0.000 0.442 15 K N 0.469 120.774 120.400 -0.160 0.000 2.057 15 K HA -0.106 4.215 4.320 0.002 0.000 0.206 15 K C 2.185 178.651 176.600 -0.222 0.000 1.050 15 K CA 1.212 57.411 56.287 -0.148 0.000 0.935 15 K CB -0.019 32.424 32.500 -0.095 0.000 0.715 15 K HN 0.083 nan 8.250 nan 0.000 0.439 16 K N 0.685 120.898 120.400 -0.312 0.000 2.097 16 K HA -0.126 4.195 4.320 0.002 0.000 0.205 16 K C 2.109 178.436 176.600 -0.456 0.000 1.050 16 K CA 0.771 56.763 56.287 -0.491 0.000 0.938 16 K CB -0.145 31.851 32.500 -0.841 0.000 0.718 16 K HN 0.008 nan 8.250 nan 0.000 0.442 17 L N 2.022 123.009 121.223 -0.393 0.000 2.017 17 L HA -0.192 4.150 4.340 0.002 0.000 0.208 17 L C 1.545 178.343 176.870 -0.120 0.000 1.073 17 L CA 1.816 56.516 54.840 -0.234 0.000 0.745 17 L CB -0.544 41.173 42.059 -0.571 0.000 0.894 17 L HN 0.131 nan 8.230 nan 0.000 0.432 18 N N -0.270 118.324 118.700 -0.177 0.000 2.166 18 N HA -0.175 4.566 4.740 0.002 0.000 0.186 18 N C 1.529 176.969 175.510 -0.117 0.000 1.019 18 N CA 1.167 54.136 53.050 -0.134 0.000 0.856 18 N CB -0.281 38.133 38.487 -0.122 0.000 0.993 18 N HN 0.571 nan 8.380 nan 0.000 0.426 19 Q N 0.079 119.801 119.800 -0.130 0.000 2.329 19 Q HA 0.180 4.521 4.340 0.002 0.000 0.208 19 Q C -0.211 175.735 176.000 -0.090 0.000 0.934 19 Q CA -0.012 55.724 55.803 -0.112 0.000 0.951 19 Q CB 0.197 28.858 28.738 -0.129 0.000 1.017 19 Q HN 0.309 nan 8.270 nan 0.000 0.490 20 L N 1.110 122.300 121.223 -0.055 0.000 2.312 20 L HA 0.212 4.553 4.340 0.002 0.000 0.281 20 L C 0.758 177.643 176.870 0.025 0.000 1.070 20 L CA -0.569 54.280 54.840 0.015 0.000 0.805 20 L CB 1.255 43.396 42.059 0.136 0.000 1.174 20 L HN 0.170 nan 8.230 nan 0.000 0.434 21 S N 2.840 118.562 115.700 0.036 0.000 2.617 21 S HA 0.083 4.555 4.470 0.002 0.000 0.259 21 S C 1.009 175.661 174.600 0.086 0.000 1.301 21 S CA -0.270 57.949 58.200 0.032 0.000 0.984 21 S CB 1.032 64.246 63.200 0.025 0.000 0.954 21 S HN 0.742 nan 8.310 nan 0.000 0.572 22 R N 1.025 121.562 120.500 0.061 0.000 2.090 22 R HA 0.009 4.350 4.340 0.002 0.000 0.228 22 R C 1.943 178.331 176.300 0.146 0.000 1.110 22 R CA 1.262 57.423 56.100 0.102 0.000 0.973 22 R CB -0.290 30.036 30.300 0.044 0.000 0.869 22 R HN 0.653 nan 8.270 nan 0.000 0.440 23 K N 0.925 121.379 120.400 0.090 0.000 2.002 23 K HA -0.171 4.150 4.320 0.002 0.000 0.209 23 K C 2.000 178.653 176.600 0.088 0.000 1.048 23 K CA 2.024 58.353 56.287 0.069 0.000 0.930 23 K CB -0.263 32.259 32.500 0.036 0.000 0.714 23 K HN 0.446 nan 8.250 nan 0.000 0.438 24 E N 0.131 120.396 120.200 0.108 0.000 2.085 24 E HA -0.190 4.161 4.350 0.002 0.000 0.194 24 E C 1.929 178.654 176.600 0.208 0.000 0.994 24 E CA 1.082 57.562 56.400 0.134 0.000 0.801 24 E CB -0.272 29.502 29.700 0.123 0.000 0.743 24 E HN 0.208 nan 8.360 nan 0.000 0.453 25 F N 2.130 122.138 119.950 0.098 0.000 2.171 25 F HA -0.186 4.342 4.527 0.002 0.000 0.300 25 F C 1.729 177.618 175.800 0.147 0.000 1.090 25 F CA 1.455 59.540 58.000 0.142 0.000 1.293 25 F CB 0.102 39.157 39.000 0.090 0.000 1.013 25 F HN -0.105 nan 8.300 nan 0.000 0.486 26 D N 0.246 120.731 120.400 0.142 0.000 2.224 26 D HA -0.089 4.553 4.640 0.002 0.000 0.205 26 D C 2.450 178.737 176.300 -0.022 0.000 0.965 26 D CA 0.914 54.933 54.000 0.030 0.000 0.852 26 D CB -0.169 40.686 40.800 0.092 0.000 0.947 26 D HN 0.346 nan 8.370 nan 0.000 0.494 27 L N -0.274 120.948 121.223 -0.002 0.000 2.023 27 L HA -0.169 4.172 4.340 0.002 0.000 0.205 27 L C 2.514 179.460 176.870 0.126 0.000 1.073 27 L CA 1.003 55.822 54.840 -0.034 0.000 0.745 27 L CB -0.535 41.462 42.059 -0.103 0.000 0.900 27 L HN 0.050 nan 8.230 nan 0.000 0.435 28 Y N 1.802 122.084 120.300 -0.029 0.000 2.145 28 Y HA -0.327 4.224 4.550 0.002 0.000 0.286 28 Y C 2.675 178.476 175.900 -0.166 0.000 1.145 28 Y CA 2.092 60.147 58.100 -0.076 0.000 1.148 28 Y CB -0.113 38.293 38.460 -0.089 0.000 0.981 28 Y HN 0.130 nan 8.280 nan 0.000 0.507 29 K N 0.149 120.316 120.400 -0.389 0.000 2.281 29 K HA -0.153 4.168 4.320 0.002 0.000 0.203 29 K C 1.356 177.747 176.600 -0.349 0.000 1.046 29 K CA 1.954 57.949 56.287 -0.486 0.000 0.938 29 K CB -0.182 31.995 32.500 -0.539 0.000 0.737 29 K HN 0.300 nan 8.250 nan 0.000 0.458 30 K N 0.701 120.960 120.400 -0.235 0.000 2.402 30 K HA 0.111 4.432 4.320 0.002 0.000 0.204 30 K C -0.191 176.300 176.600 -0.183 0.000 1.056 30 K CA -0.171 56.020 56.287 -0.159 0.000 1.069 30 K CB 1.134 33.597 32.500 -0.062 0.000 0.888 30 K HN 0.020 nan 8.250 nan 0.000 0.546 31 S N 0.742 116.306 115.700 -0.226 0.000 2.506 31 S HA 0.179 4.650 4.470 0.002 0.000 0.291 31 S C 1.106 175.527 174.600 -0.298 0.000 1.230 31 S CA 0.980 58.992 58.200 -0.313 0.000 1.107 31 S CB -0.200 62.892 63.200 -0.180 0.000 0.942 31 S HN 0.638 nan 8.310 nan 0.000 0.502 32 G N 4.007 112.640 108.800 -0.278 0.000 2.162 32 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 32 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 32 G C 0.233 175.024 174.900 -0.182 0.000 0.976 32 G CA 0.452 45.428 45.100 -0.206 0.000 0.655 32 G HN 1.135 nan 8.290 nan 0.000 0.533 33 I N -0.938 119.517 120.570 -0.193 0.000 3.156 33 I HA 0.801 4.973 4.170 0.002 0.000 0.306 33 I C 0.750 176.781 176.117 -0.145 0.000 1.048 33 I CA -0.232 60.961 61.300 -0.178 0.000 1.207 33 I CB 1.060 38.947 38.000 -0.188 0.000 1.456 33 I HN 0.247 nan 8.210 nan 0.000 0.616 34 T N -0.159 114.306 114.554 -0.147 0.000 2.859 34 T HA 0.549 4.900 4.350 0.002 0.000 0.281 34 T C -0.559 174.075 174.700 -0.110 0.000 1.005 34 T CA -0.671 61.359 62.100 -0.117 0.000 1.025 34 T CB 1.629 70.430 68.868 -0.111 0.000 0.977 34 T HN 0.834 nan 8.240 nan 0.000 0.458 35 E N 1.602 121.756 120.200 -0.077 0.000 2.314 35 E HA 0.515 4.866 4.350 0.002 0.000 0.272 35 E C -1.433 175.144 176.600 -0.037 0.000 0.884 35 E CA -0.903 55.461 56.400 -0.059 0.000 0.753 35 E CB 2.709 32.379 29.700 -0.051 0.000 1.213 35 E HN 0.539 nan 8.360 nan 0.000 0.432 36 V N 2.983 122.881 119.914 -0.027 0.000 2.509 36 V HA 0.072 4.193 4.120 0.002 0.000 0.284 36 V C -0.204 175.890 176.094 -0.001 0.000 1.047 36 V CA -0.283 62.011 62.300 -0.009 0.000 0.952 36 V CB 1.543 33.364 31.823 -0.002 0.000 0.988 36 V HN 0.666 nan 8.190 nan 0.000 0.469 37 D N 4.213 124.616 120.400 0.005 0.000 2.339 37 D HA 0.200 4.841 4.640 0.002 0.000 0.256 37 D C 0.864 177.173 176.300 0.015 0.000 1.214 37 D CA -0.002 54.002 54.000 0.007 0.000 0.877 37 D CB 0.682 41.487 40.800 0.008 0.000 1.111 37 D HN 0.308 nan 8.370 nan 0.000 0.478 38 R N 1.934 122.440 120.500 0.009 0.000 2.373 38 R HA 0.035 4.376 4.340 0.002 0.000 0.221 38 R C 1.767 178.062 176.300 -0.008 0.000 0.893 38 R CA 0.497 56.602 56.100 0.008 0.000 1.049 38 R CB -0.472 29.832 30.300 0.007 0.000 1.119 38 R HN 0.584 nan 8.270 nan 0.000 0.535 39 T N -0.325 114.225 114.554 -0.007 0.000 2.699 39 T HA -0.144 4.207 4.350 0.002 0.000 0.268 39 T C 1.662 176.345 174.700 -0.028 0.000 1.036 39 T CA 1.069 63.159 62.100 -0.016 0.000 1.147 39 T CB -0.005 68.858 68.868 -0.008 0.000 0.862 39 T HN 0.090 nan 8.240 nan 0.000 0.446 40 E N 1.460 121.654 120.200 -0.011 0.000 2.051 40 E HA -0.048 4.303 4.350 0.002 0.000 0.192 40 E C 2.636 179.184 176.600 -0.086 0.000 0.991 40 E CA 1.381 57.780 56.400 -0.002 0.000 0.799 40 E CB -0.425 29.307 29.700 0.053 0.000 0.748 40 E HN 0.687 nan 8.360 nan 0.000 0.449 41 A N 1.174 123.936 122.820 -0.096 0.000 1.929 41 A HA -0.125 4.196 4.320 0.002 0.000 0.216 41 A C 2.049 179.431 177.584 -0.336 0.000 1.176 41 A CA 1.089 52.947 52.037 -0.298 0.000 0.628 41 A CB -0.213 18.778 19.000 -0.015 0.000 0.816 41 A HN 0.061 nan 8.150 nan 0.000 0.444 42 K N -0.176 120.130 120.400 -0.157 0.000 2.063 42 K HA -0.177 4.144 4.320 0.002 0.000 0.208 42 K C 1.893 178.416 176.600 -0.127 0.000 1.048 42 K CA 1.773 57.993 56.287 -0.111 0.000 0.928 42 K CB -0.155 32.310 32.500 -0.057 0.000 0.713 42 K HN 0.612 nan 8.250 nan 0.000 0.442 43 E N -0.682 119.438 120.200 -0.133 0.000 2.208 43 E HA -0.097 4.254 4.350 0.002 0.000 0.193 43 E C 2.034 178.557 176.600 -0.127 0.000 0.988 43 E CA 0.774 57.114 56.400 -0.101 0.000 0.828 43 E CB 0.020 29.681 29.700 -0.066 0.000 0.763 43 E HN 0.424 nan 8.360 nan 0.000 0.478 44 G N 1.112 109.754 108.800 -0.265 0.000 2.403 44 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 44 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 44 G C 1.562 176.377 174.900 -0.142 0.000 1.154 44 G CA 0.243 45.193 45.100 -0.250 0.000 0.784 44 G HN 0.075 nan 8.290 nan 0.000 0.538 45 L N -0.155 120.959 121.223 -0.182 0.000 2.109 45 L HA 0.051 4.392 4.340 0.002 0.000 0.207 45 L C 2.869 179.711 176.870 -0.048 0.000 1.086 45 L CA 0.869 55.662 54.840 -0.079 0.000 0.760 45 L CB -0.202 41.814 42.059 -0.072 0.000 0.910 45 L HN 0.118 nan 8.230 nan 0.000 0.437 46 K N -0.010 120.357 120.400 -0.054 0.000 2.097 46 K HA -0.160 4.161 4.320 0.002 0.000 0.205 46 K C 2.226 178.812 176.600 -0.024 0.000 1.050 46 K CA 0.947 57.214 56.287 -0.033 0.000 0.938 46 K CB -0.104 32.377 32.500 -0.033 0.000 0.718 46 K HN 0.155 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 4.233 4.340 0.002 0.000 0.227 47 R C 0.813 177.110 176.300 -0.005 0.000 1.103 47 R CA 1.251 57.344 56.100 -0.011 0.000 0.983 47 R CB 0.090 30.388 30.300 -0.002 0.000 0.874 47 R HN 0.428 nan 8.270 nan 0.000 0.451 48 G N 0.276 109.071 108.800 -0.007 0.000 2.138 48 G HA2 -0.216 3.745 3.960 0.002 0.000 0.193 48 G HA3 -0.216 3.745 3.960 0.002 0.000 0.193 48 G C -0.649 174.250 174.900 -0.001 0.000 0.998 48 G CA -0.112 44.983 45.100 -0.008 0.000 0.668 48 G HN 0.420 nan 8.290 nan 0.000 0.516 49 E N 0.475 120.694 120.200 0.031 0.000 2.354 49 E HA 0.454 4.805 4.350 0.002 0.000 0.269 49 E C 1.348 177.978 176.600 0.049 0.000 1.036 49 E CA 0.414 56.853 56.400 0.064 0.000 0.876 49 E CB 0.684 30.483 29.700 0.166 0.000 1.009 49 E HN 0.365 nan 8.360 nan 0.000 0.416 50 T N -2.072 112.472 114.554 -0.017 0.000 3.040 50 T HA 0.057 4.408 4.350 0.002 0.000 0.266 50 T C 0.530 175.154 174.700 -0.126 0.000 1.005 50 T CA -0.407 61.635 62.100 -0.097 0.000 0.906 50 T CB 0.075 68.834 68.868 -0.182 0.000 1.082 50 T HN 0.475 nan 8.240 nan 0.000 0.531 51 T N -0.773 113.734 114.554 -0.078 0.000 2.932 51 T HA 0.516 4.868 4.350 0.002 0.000 0.289 51 T C 0.294 174.906 174.700 -0.147 0.000 1.039 51 T CA -0.493 61.514 62.100 -0.155 0.000 1.024 51 T CB 1.594 70.351 68.868 -0.184 0.000 1.090 51 T HN 0.247 nan 8.240 nan 0.000 0.496 52 H N -1.023 117.958 119.070 -0.148 0.000 4.923 52 H HA -0.181 4.376 4.556 0.002 0.000 0.073 52 H C 0.178 175.402 175.328 -0.173 0.000 0.574 52 H CA 2.183 58.108 56.048 -0.205 0.000 1.046 52 H CB -1.699 27.857 29.762 -0.343 0.000 0.465 52 H HN 0.799 nan 8.280 nan 0.000 0.757 53 H N 1.427 120.566 119.070 0.116 0.000 2.764 53 H HA 0.514 5.071 4.556 0.002 0.000 0.341 53 H C 0.831 176.190 175.328 0.051 0.000 1.072 53 H CA 0.582 56.673 56.048 0.070 0.000 1.444 53 H CB 0.580 30.366 29.762 0.040 0.000 1.458 53 H HN 0.488 nan 8.280 nan 0.000 0.572 54 A N 3.187 126.130 122.820 0.205 0.000 2.425 54 A HA 0.134 4.456 4.320 0.002 0.000 0.249 54 A C 1.428 179.098 177.584 0.144 0.000 1.084 54 A CA -0.507 51.633 52.037 0.171 0.000 0.781 54 A CB 0.405 19.504 19.000 0.166 0.000 1.019 54 A HN 0.627 nan 8.150 nan 0.000 0.490 55 V N 1.942 121.944 119.914 0.147 0.000 2.515 55 V HA -0.043 4.078 4.120 0.002 0.000 0.250 55 V C 1.284 177.444 176.094 0.110 0.000 1.058 55 V CA 2.283 64.657 62.300 0.124 0.000 1.064 55 V CB -0.585 31.348 31.823 0.183 0.000 0.675 55 V HN 1.160 nan 8.190 nan 0.000 0.461 56 S N -1.808 113.967 115.700 0.126 0.000 2.752 56 S HA 0.406 4.877 4.470 0.002 0.000 0.284 56 S C 0.298 174.959 174.600 0.102 0.000 1.189 56 S CA -0.844 57.415 58.200 0.098 0.000 0.835 56 S CB 1.210 64.466 63.200 0.092 0.000 1.192 56 S HN 0.150 nan 8.310 nan 0.000 0.506 57 R N 0.120 120.668 120.500 0.081 0.000 2.280 57 R HA 0.111 4.452 4.340 0.002 0.000 0.207 57 R C 2.061 178.427 176.300 0.109 0.000 1.043 57 R CA 0.922 57.066 56.100 0.073 0.000 1.006 57 R CB -0.801 29.528 30.300 0.049 0.000 0.885 57 R HN 0.777 nan 8.270 nan 0.000 0.467 58 G N 0.780 109.680 108.800 0.167 0.000 2.422 58 G HA2 -0.256 3.706 3.960 0.002 0.000 0.218 58 G HA3 -0.256 3.706 3.960 0.002 0.000 0.218 58 G C 1.419 176.541 174.900 0.370 0.000 1.146 58 G CA 0.605 45.904 45.100 0.333 0.000 0.769 58 G HN 0.202 nan 8.290 nan 0.000 0.547 59 S N 1.211 117.049 115.700 0.230 0.000 2.353 59 S HA -0.115 4.356 4.470 0.002 0.000 0.222 59 S C 2.784 177.252 174.600 -0.219 0.000 1.035 59 S CA 1.401 59.632 58.200 0.050 0.000 1.025 59 S CB -0.509 62.786 63.200 0.159 0.000 0.902 59 S HN 0.592 nan 8.310 nan 0.000 0.440 60 A N 1.051 123.820 122.820 -0.084 0.000 2.019 60 A HA -0.094 4.227 4.320 0.002 0.000 0.219 60 A C 2.022 179.517 177.584 -0.150 0.000 1.164 60 A CA 1.601 53.570 52.037 -0.113 0.000 0.644 60 A CB -0.395 18.585 19.000 -0.033 0.000 0.805 60 A HN 0.457 nan 8.150 nan 0.000 0.449 61 K N -0.574 119.763 120.400 -0.105 0.000 2.062 61 K HA 0.066 4.387 4.320 0.002 0.000 0.205 61 K C 1.917 178.337 176.600 -0.300 0.000 1.051 61 K CA 0.869 57.068 56.287 -0.147 0.000 0.941 61 K CB -0.216 32.315 32.500 0.053 0.000 0.719 61 K HN 0.462 nan 8.250 nan 0.000 0.440 62 L N 1.130 122.109 121.223 -0.407 0.000 2.056 62 L HA -0.222 4.120 4.340 0.002 0.000 0.207 62 L C 2.662 179.253 176.870 -0.465 0.000 1.078 62 L CA 1.501 55.965 54.840 -0.627 0.000 0.749 62 L CB -0.367 41.058 42.059 -1.056 0.000 0.901 62 L HN 0.437 nan 8.230 nan 0.000 0.433 63 Q N -0.787 118.611 119.800 -0.670 0.000 2.152 63 Q HA -0.314 4.027 4.340 0.002 0.000 0.206 63 Q C 2.071 177.963 176.000 -0.179 0.000 0.985 63 Q CA 2.442 57.968 55.803 -0.461 0.000 0.863 63 Q CB -0.438 28.043 28.738 -0.427 0.000 0.904 63 Q HN 0.601 nan 8.270 nan 0.000 0.422 64 W N 0.025 121.093 121.300 -0.386 0.000 2.338 64 W HA -0.234 4.427 4.660 0.002 0.000 0.304 64 W C 1.379 177.692 176.519 -0.344 0.000 1.212 64 W CA 1.690 58.802 57.345 -0.388 0.000 1.264 64 W CB -0.289 28.853 29.460 -0.531 0.000 1.142 64 W HN 0.212 nan 8.180 nan 0.000 0.512 65 F N -0.554 119.417 119.950 0.035 0.000 2.163 65 F HA -0.162 4.366 4.527 0.002 0.000 0.297 65 F C 2.269 177.956 175.800 -0.189 0.000 1.094 65 F CA 1.447 59.394 58.000 -0.087 0.000 1.290 65 F CB -1.437 37.516 39.000 -0.079 0.000 1.017 65 F HN -0.318 nan 8.300 nan 0.000 0.483 66 V N -0.123 119.805 119.914 0.025 0.000 2.358 66 V HA -0.245 3.876 4.120 0.002 0.000 0.246 66 V C 2.102 178.163 176.094 -0.055 0.000 1.047 66 V CA 1.779 64.084 62.300 0.008 0.000 1.035 66 V CB -0.677 31.215 31.823 0.117 0.000 0.658 66 V HN 0.302 nan 8.190 nan 0.000 0.452 67 E N -0.071 120.058 120.200 -0.117 0.000 2.209 67 E HA -0.197 4.154 4.350 0.002 0.000 0.196 67 E C 2.053 178.526 176.600 -0.212 0.000 0.993 67 E CA 0.949 57.251 56.400 -0.162 0.000 0.819 67 E CB -0.080 29.486 29.700 -0.223 0.000 0.745 67 E HN 0.507 nan 8.360 nan 0.000 0.477 68 R N 0.219 120.554 120.500 -0.275 0.000 2.427 68 R HA 0.134 4.476 4.340 0.002 0.000 0.262 68 R C -0.019 176.191 176.300 -0.151 0.000 0.943 68 R CA -0.075 55.864 56.100 -0.269 0.000 1.081 68 R CB 0.358 30.389 30.300 -0.449 0.000 1.166 68 R HN 0.061 nan 8.270 nan 0.000 0.534 69 N N -0.091 118.543 118.700 -0.111 0.000 2.708 69 N HA -0.255 4.486 4.740 0.002 0.000 0.251 69 N C 0.469 175.931 175.510 -0.080 0.000 1.123 69 N CA 1.277 54.279 53.050 -0.082 0.000 0.739 69 N CB -0.955 37.487 38.487 -0.075 0.000 1.113 69 N HN 0.353 nan 8.380 nan 0.000 0.561 70 M N -0.483 119.078 119.600 -0.064 0.000 2.200 70 M HA -0.038 4.443 4.480 0.002 0.000 0.265 70 M C 0.600 176.812 176.300 -0.147 0.000 1.066 70 M CA 1.158 56.417 55.300 -0.069 0.000 1.127 70 M CB 0.413 33.029 32.600 0.027 0.000 1.379 70 M HN -0.045 nan 8.290 nan 0.000 0.420 71 V N 0.291 120.133 119.914 -0.120 0.000 2.680 71 V HA 0.425 4.546 4.120 0.002 0.000 0.309 71 V C -0.541 175.493 176.094 -0.101 0.000 1.052 71 V CA -0.769 61.436 62.300 -0.158 0.000 0.908 71 V CB 2.221 33.946 31.823 -0.164 0.000 1.001 71 V HN 0.062 nan 8.190 nan 0.000 0.431 72 I N 4.651 125.158 120.570 -0.105 0.000 2.595 72 I HA 0.340 4.511 4.170 0.002 0.000 0.275 72 I C -2.608 173.474 176.117 -0.059 0.000 1.092 72 I CA -1.689 59.569 61.300 -0.071 0.000 1.145 72 I CB 1.965 39.923 38.000 -0.070 0.000 1.276 72 I HN 0.433 nan 8.210 nan 0.000 0.497 73 P HA 0.126 nan 4.420 nan 0.000 0.266 73 P C -0.901 176.380 177.300 -0.031 0.000 1.215 73 P CA 0.269 63.350 63.100 -0.031 0.000 0.763 73 P CB 0.419 32.106 31.700 -0.021 0.000 0.806 74 E N 1.751 121.937 120.200 -0.023 0.000 2.343 74 E HA 0.538 4.889 4.350 0.002 0.000 0.270 74 E C 0.917 177.510 176.600 -0.011 0.000 0.895 74 E CA -0.913 55.476 56.400 -0.020 0.000 0.767 74 E CB 1.448 31.137 29.700 -0.018 0.000 1.248 74 E HN 0.430 nan 8.360 nan 0.000 0.440 75 G N 2.376 111.168 108.800 -0.014 0.000 2.690 75 G HA2 -0.412 3.549 3.960 0.002 0.000 0.334 75 G HA3 -0.412 3.549 3.960 0.002 0.000 0.334 75 G C 0.216 175.115 174.900 -0.002 0.000 1.250 75 G CA 0.868 45.962 45.100 -0.009 0.000 0.994 75 G HN 0.571 nan 8.290 nan 0.000 0.549 76 R N 0.229 120.737 120.500 0.014 0.000 2.248 76 R HA 0.481 4.823 4.340 0.002 0.000 0.337 76 R C -0.397 175.930 176.300 0.044 0.000 1.106 76 R CA -0.403 55.715 56.100 0.029 0.000 0.959 76 R CB 0.383 30.710 30.300 0.045 0.000 1.075 76 R HN 0.348 nan 8.270 nan 0.000 0.480 77 V N 7.203 127.137 119.914 0.033 0.000 2.406 77 V HA 0.286 4.407 4.120 0.002 0.000 0.272 77 V C 0.438 176.567 176.094 0.058 0.000 1.043 77 V CA -0.454 61.872 62.300 0.043 0.000 0.915 77 V CB 1.212 33.053 31.823 0.030 0.000 0.988 77 V HN 0.706 nan 8.190 nan 0.000 0.466 78 I N 4.118 124.734 120.570 0.077 0.000 2.354 78 I HA 0.379 4.551 4.170 0.002 0.000 0.292 78 I C -0.649 175.480 176.117 0.020 0.000 0.989 78 I CA -0.253 61.094 61.300 0.079 0.000 1.188 78 I CB 1.793 39.877 38.000 0.140 0.000 1.342 78 I HN 0.567 nan 8.210 nan 0.000 0.457 79 D N 8.062 128.482 120.400 0.034 0.000 2.461 79 D HA 0.350 4.991 4.640 0.002 0.000 0.240 79 D C -0.799 175.492 176.300 -0.015 0.000 1.094 79 D CA -0.301 53.723 54.000 0.040 0.000 0.868 79 D CB 0.846 41.694 40.800 0.080 0.000 1.062 79 D HN 0.291 nan 8.370 nan 0.000 0.530 80 L N 3.265 124.419 121.223 -0.116 0.000 2.281 80 L HA 0.508 4.850 4.340 0.002 0.000 0.285 80 L C 1.313 178.086 176.870 -0.163 0.000 1.074 80 L CA -0.534 54.192 54.840 -0.190 0.000 0.817 80 L CB 1.241 43.069 42.059 -0.386 0.000 1.168 80 L HN 0.742 nan 8.230 nan 0.000 0.434 81 G N 2.218 110.940 108.800 -0.130 0.000 2.368 81 G HA2 -0.254 3.707 3.960 0.002 0.000 0.290 81 G HA3 -0.254 3.707 3.960 0.002 0.000 0.290 81 G C 0.752 175.564 174.900 -0.146 0.000 1.098 81 G CA 0.066 45.086 45.100 -0.134 0.000 1.073 81 G HN 0.989 nan 8.290 nan 0.000 0.511 82 C N -0.750 118.491 119.300 -0.097 0.000 2.446 82 C HA 0.507 4.968 4.460 0.002 0.000 0.279 82 C C 2.697 177.634 174.990 -0.088 0.000 1.366 82 C CA 0.915 59.873 59.018 -0.100 0.000 1.763 82 C CB -1.128 26.569 27.740 -0.072 0.000 1.929 82 C HN 2.529 nan 8.230 nan 0.000 0.509 83 G N 1.280 110.046 108.800 -0.057 0.000 2.591 83 G HA2 -0.391 3.570 3.960 0.002 0.000 0.298 83 G HA3 -0.391 3.570 3.960 0.002 0.000 0.298 83 G C 0.943 175.851 174.900 0.013 0.000 1.195 83 G CA 0.876 45.964 45.100 -0.020 0.000 0.989 83 G HN 0.522 nan 8.290 nan 0.000 0.551 84 R N 1.094 121.615 120.500 0.035 0.000 2.120 84 R HA 0.275 4.616 4.340 0.002 0.000 0.234 84 R C 2.169 178.551 176.300 0.137 0.000 1.123 84 R CA 2.223 58.373 56.100 0.083 0.000 0.975 84 R CB -0.360 29.993 30.300 0.087 0.000 0.866 84 R HN 2.032 nan 8.270 nan 0.000 0.446 85 G N -2.361 106.500 108.800 0.102 0.000 2.173 85 G HA2 -0.150 3.811 3.960 0.002 0.000 0.142 85 G HA3 -0.150 3.811 3.960 0.002 0.000 0.142 85 G C 0.753 175.777 174.900 0.208 0.000 1.019 85 G CA -0.071 45.075 45.100 0.076 0.000 0.699 85 G HN 0.445 nan 8.290 nan 0.000 0.495 86 G N 0.207 109.152 108.800 0.242 0.000 2.476 86 G HA2 -0.176 3.785 3.960 0.002 0.000 0.218 86 G HA3 -0.176 3.785 3.960 0.002 0.000 0.218 86 G C 1.462 176.643 174.900 0.468 0.000 1.164 86 G CA 1.803 47.106 45.100 0.339 0.000 0.768 86 G HN 0.412 nan 8.290 nan 0.000 0.560 87 W N 1.238 122.608 121.300 0.116 0.000 2.418 87 W HA 0.124 4.785 4.660 0.002 0.000 0.292 87 W C 3.018 179.616 176.519 0.131 0.000 1.213 87 W CA 0.818 58.240 57.345 0.127 0.000 1.283 87 W CB -0.926 28.584 29.460 0.084 0.000 1.119 87 W HN 0.176 nan 8.180 nan 0.000 0.542 88 S N -0.580 115.269 115.700 0.248 0.000 2.348 88 S HA -0.215 4.257 4.470 0.002 0.000 0.221 88 S C 1.642 176.258 174.600 0.027 0.000 1.033 88 S CA 1.484 59.704 58.200 0.032 0.000 1.010 88 S CB -0.885 62.199 63.200 -0.194 0.000 0.891 88 S HN 0.178 nan 8.310 nan 0.000 0.442 89 Y N 0.233 120.644 120.300 0.184 0.000 2.274 89 Y HA -0.088 4.463 4.550 0.002 0.000 0.290 89 Y C 2.156 178.162 175.900 0.176 0.000 1.145 89 Y CA 0.501 58.699 58.100 0.163 0.000 1.203 89 Y CB -0.857 37.701 38.460 0.164 0.000 0.984 89 Y HN 0.374 nan 8.280 nan 0.000 0.533 90 Y N -0.578 119.869 120.300 0.245 0.000 2.089 90 Y HA -0.311 4.240 4.550 0.002 0.000 0.282 90 Y C 2.509 178.473 175.900 0.106 0.000 1.139 90 Y CA 1.740 59.934 58.100 0.157 0.000 1.123 90 Y CB -0.773 37.754 38.460 0.111 0.000 0.980 90 Y HN 0.079 nan 8.280 nan 0.000 0.493 91 C N 0.769 120.095 119.300 0.042 0.000 2.403 91 C HA -0.210 4.251 4.460 0.002 0.000 0.279 91 C C 3.022 177.957 174.990 -0.093 0.000 1.269 91 C CA 1.102 60.078 59.018 -0.071 0.000 1.774 91 C CB -1.913 25.850 27.740 0.038 0.000 1.993 91 C HN 0.750 nan 8.230 nan 0.000 0.496 92 A N 0.553 123.357 122.820 -0.027 0.000 2.024 92 A HA 0.004 4.325 4.320 0.002 0.000 0.220 92 A C 2.322 179.854 177.584 -0.087 0.000 1.164 92 A CA 2.028 54.041 52.037 -0.042 0.000 0.643 92 A CB -0.918 18.108 19.000 0.043 0.000 0.806 92 A HN 0.594 nan 8.150 nan 0.000 0.451 93 G N -1.065 107.711 108.800 -0.040 0.000 2.712 93 G HA2 0.293 4.254 3.960 0.002 0.000 0.212 93 G HA3 0.293 4.254 3.960 0.002 0.000 0.212 93 G C 0.543 175.475 174.900 0.054 0.000 1.142 93 G CA -0.167 44.999 45.100 0.111 0.000 0.789 93 G HN 0.408 nan 8.290 nan 0.000 0.535 94 L N 0.615 121.778 121.223 -0.100 0.000 2.331 94 L HA 0.247 4.588 4.340 0.002 0.000 0.278 94 L C 1.408 178.255 176.870 -0.038 0.000 1.106 94 L CA -0.593 54.189 54.840 -0.097 0.000 0.824 94 L CB 1.425 43.388 42.059 -0.160 0.000 1.142 94 L HN 0.043 nan 8.230 nan 0.000 0.443 95 K N 1.926 122.318 120.400 -0.014 0.000 2.074 95 K HA -0.163 4.158 4.320 0.002 0.000 0.209 95 K C 1.468 178.055 176.600 -0.022 0.000 1.048 95 K CA 1.501 57.787 56.287 -0.002 0.000 0.926 95 K CB -0.002 32.497 32.500 -0.002 0.000 0.713 95 K HN 0.474 nan 8.250 nan 0.000 0.444 96 K N 0.726 121.108 120.400 -0.031 0.000 2.432 96 K HA 0.039 4.360 4.320 0.002 0.000 0.196 96 K C 0.254 176.833 176.600 -0.033 0.000 1.038 96 K CA 0.272 56.541 56.287 -0.030 0.000 0.986 96 K CB 0.318 32.800 32.500 -0.030 0.000 0.782 96 K HN -0.058 nan 8.250 nan 0.000 0.485 97 V N 2.255 122.144 119.914 -0.042 0.000 2.530 97 V HA -0.020 4.101 4.120 0.002 0.000 0.282 97 V C 1.503 177.565 176.094 -0.053 0.000 1.048 97 V CA 0.280 62.553 62.300 -0.045 0.000 0.997 97 V CB 1.283 33.074 31.823 -0.054 0.000 0.987 97 V HN 0.367 nan 8.190 nan 0.000 0.477 98 T N 0.669 115.196 114.554 -0.045 0.000 3.018 98 T HA 0.229 4.580 4.350 0.002 0.000 0.246 98 T C 0.310 174.974 174.700 -0.060 0.000 1.026 98 T CA 0.243 62.312 62.100 -0.052 0.000 1.081 98 T CB 0.218 69.064 68.868 -0.038 0.000 0.970 98 T HN 0.794 nan 8.240 nan 0.000 0.475 99 E N 0.087 120.260 120.200 -0.045 0.000 2.392 99 E HA 0.607 4.958 4.350 0.002 0.000 0.279 99 E C -2.069 174.510 176.600 -0.034 0.000 0.964 99 E CA -1.205 55.167 56.400 -0.047 0.000 0.777 99 E CB 2.236 31.915 29.700 -0.034 0.000 1.249 99 E HN 0.012 nan 8.360 nan 0.000 0.449 100 V N 1.907 121.792 119.914 -0.047 0.000 2.483 100 V HA 0.490 4.611 4.120 0.002 0.000 0.297 100 V C -0.660 175.390 176.094 -0.074 0.000 1.027 100 V CA -0.884 61.388 62.300 -0.047 0.000 0.855 100 V CB 1.549 33.337 31.823 -0.060 0.000 0.995 100 V HN 0.575 nan 8.190 nan 0.000 0.424 101 R N 3.195 123.657 120.500 -0.065 0.000 2.310 101 R HA 0.642 4.983 4.340 0.002 0.000 0.324 101 R C 0.130 176.295 176.300 -0.225 0.000 0.955 101 R CA -0.361 55.641 56.100 -0.165 0.000 0.830 101 R CB 1.955 32.203 30.300 -0.087 0.000 1.154 101 R HN 0.857 nan 8.270 nan 0.000 0.458 102 G N 2.391 110.985 108.800 -0.342 0.000 2.415 102 G HA2 0.579 4.540 3.960 0.002 0.000 0.327 102 G HA3 0.579 4.540 3.960 0.002 0.000 0.327 102 G C -1.276 173.353 174.900 -0.453 0.000 1.182 102 G CA -0.288 44.648 45.100 -0.274 0.000 0.924 102 G HN 0.372 nan 8.290 nan 0.000 0.470 103 Y N 0.139 120.397 120.300 -0.069 0.000 2.409 103 Y HA 0.709 5.260 4.550 0.002 0.000 0.343 103 Y C 0.571 176.423 175.900 -0.080 0.000 0.973 103 Y CA -0.693 57.371 58.100 -0.060 0.000 1.064 103 Y CB 3.065 41.489 38.460 -0.060 0.000 1.207 103 Y HN 0.594 nan 8.280 nan 0.000 0.452 104 T N 1.308 115.912 114.554 0.084 0.000 2.868 104 T HA 0.229 4.580 4.350 0.002 0.000 0.306 104 T C 0.528 175.240 174.700 0.019 0.000 1.224 104 T CA -0.728 61.383 62.100 0.019 0.000 1.012 104 T CB 1.853 70.719 68.868 -0.004 0.000 1.221 104 T HN 0.767 nan 8.240 nan 0.000 0.499 105 K N 1.345 121.734 120.400 -0.018 0.000 2.007 105 K HA 0.213 4.534 4.320 0.002 0.000 0.206 105 K C 1.197 177.783 176.600 -0.024 0.000 1.047 105 K CA 1.523 57.785 56.287 -0.042 0.000 0.937 105 K CB -0.821 31.599 32.500 -0.134 0.000 0.718 105 K HN 0.982 nan 8.250 nan 0.000 0.438 106 G N -0.340 108.459 108.800 -0.001 0.000 2.601 106 G HA2 -0.039 3.922 3.960 0.002 0.000 0.252 106 G HA3 -0.039 3.922 3.960 0.002 0.000 0.252 106 G C 0.241 175.184 174.900 0.071 0.000 1.294 106 G CA -0.144 44.986 45.100 0.051 0.000 0.912 106 G HN 0.935 nan 8.290 nan 0.000 0.574 107 G N -1.990 106.862 108.800 0.087 0.000 2.756 107 G HA2 0.314 4.275 3.960 0.002 0.000 0.678 107 G HA3 0.314 4.275 3.960 0.002 0.000 0.678 107 G C -2.321 172.670 174.900 0.153 0.000 1.349 107 G CA 0.302 45.468 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 1.073 178.405 177.300 0.054 0.000 1.204 108 P CA 1.947 65.095 63.100 0.079 0.000 0.768 108 P CB 0.726 32.460 31.700 0.056 0.000 0.842 109 G N 1.018 109.798 108.800 -0.034 0.000 2.168 109 G HA2 -0.202 3.759 3.960 0.002 0.000 0.263 109 G HA3 -0.202 3.759 3.960 0.002 0.000 0.263 109 G C 0.121 174.791 174.900 -0.384 0.000 0.977 109 G CA -0.118 44.873 45.100 -0.183 0.000 0.659 109 G HN 0.706 nan 8.290 nan 0.000 0.533 110 H N -0.421 118.661 119.070 0.020 0.000 2.747 110 H HA 0.542 5.099 4.556 0.002 0.000 0.371 110 H C -0.324 175.014 175.328 0.017 0.000 1.161 110 H CA -0.871 55.189 56.048 0.019 0.000 1.167 110 H CB 1.829 31.604 29.762 0.023 0.000 1.732 110 H HN 0.187 nan 8.280 nan 0.000 0.544 111 E N 1.309 121.592 120.200 0.138 0.000 2.344 111 E HA 0.088 4.439 4.350 0.002 0.000 0.270 111 E C -0.592 176.051 176.600 0.071 0.000 1.021 111 E CA 0.055 56.502 56.400 0.077 0.000 0.887 111 E CB 0.641 30.374 29.700 0.055 0.000 0.997 111 E HN 0.387 nan 8.360 nan 0.000 0.429 112 E N 3.763 123.999 120.200 0.058 0.000 2.191 112 E HA 0.380 4.731 4.350 0.002 0.000 0.274 112 E C -2.431 174.201 176.600 0.053 0.000 0.948 112 E CA -2.450 53.982 56.400 0.052 0.000 0.802 112 E CB 1.164 30.894 29.700 0.049 0.000 1.137 112 E HN 0.271 nan 8.360 nan 0.000 0.397 113 P HA -0.005 nan 4.420 nan 0.000 0.266 113 P C -1.054 176.304 177.300 0.096 0.000 1.195 113 P CA -0.052 63.089 63.100 0.069 0.000 0.768 113 P CB 0.529 32.255 31.700 0.042 0.000 0.838 114 V N 5.612 125.618 119.914 0.154 0.000 2.417 114 V HA 0.326 4.447 4.120 0.002 0.000 0.291 114 V C -2.125 174.078 176.094 0.183 0.000 1.024 114 V CA -1.952 60.428 62.300 0.134 0.000 0.861 114 V CB 1.388 33.273 31.823 0.104 0.000 0.985 114 V HN 0.505 nan 8.190 nan 0.000 0.436 115 P HA 0.347 nan 4.420 nan 0.000 0.271 115 P C -0.568 176.686 177.300 -0.077 0.000 1.226 115 P CA -0.012 63.127 63.100 0.067 0.000 0.765 115 P CB 0.397 32.099 31.700 0.003 0.000 0.835 116 M N 1.425 120.916 119.600 -0.182 0.000 2.727 116 M HA 0.349 4.831 4.480 0.002 0.000 0.300 116 M C 0.280 176.310 176.300 -0.450 0.000 1.246 116 M CA -0.609 54.432 55.300 -0.432 0.000 0.835 116 M CB 1.855 33.909 32.600 -0.911 0.000 1.755 116 M HN 0.281 nan 8.290 nan 0.000 0.473 117 S N -1.407 114.002 115.700 -0.484 0.000 2.835 117 S HA 0.257 4.728 4.470 0.002 0.000 0.248 117 S C 0.121 174.611 174.600 -0.182 0.000 1.070 117 S CA -0.616 57.160 58.200 -0.705 0.000 1.090 117 S CB -0.707 61.956 63.200 -0.894 0.000 0.978 117 S HN 0.755 nan 8.310 nan 0.000 0.510 118 T N -0.655 113.859 114.554 -0.066 0.000 2.828 118 T HA 0.349 4.701 4.350 0.002 0.000 0.290 118 T C -0.036 174.811 174.700 0.245 0.000 1.019 118 T CA -0.634 61.490 62.100 0.041 0.000 1.031 118 T CB 0.084 68.949 68.868 -0.005 0.000 1.001 118 T HN 0.379 nan 8.240 nan 0.000 0.531 119 Y N 1.189 121.530 120.300 0.068 0.000 2.846 119 Y HA 0.246 4.798 4.550 0.002 0.000 0.352 119 Y C 1.460 177.411 175.900 0.084 0.000 1.298 119 Y CA 1.330 59.471 58.100 0.068 0.000 1.634 119 Y CB -0.804 37.656 38.460 0.000 0.000 1.214 119 Y HN 1.239 nan 8.280 nan 0.000 0.529 120 G N 5.583 114.153 108.800 -0.384 0.000 2.134 120 G HA2 -0.296 3.666 3.960 0.002 0.000 0.209 120 G HA3 -0.296 3.666 3.960 0.002 0.000 0.209 120 G C 0.751 175.561 174.900 -0.151 0.000 0.993 120 G CA 0.133 44.988 45.100 -0.409 0.000 0.669 120 G HN 0.979 nan 8.290 nan 0.000 0.519 121 W N 1.605 122.887 121.300 -0.030 0.000 2.392 121 W HA -0.157 4.504 4.660 0.002 0.000 0.279 121 W C 1.400 177.944 176.519 0.043 0.000 1.225 121 W CA 1.255 58.655 57.345 0.092 0.000 1.233 121 W CB -0.986 28.522 29.460 0.081 0.000 1.122 121 W HN 0.614 nan 8.180 nan 0.000 0.561 122 N N 2.292 120.465 118.700 -0.879 0.000 2.494 122 N HA -0.092 4.649 4.740 0.002 0.000 0.182 122 N C 1.653 176.937 175.510 -0.377 0.000 1.076 122 N CA 1.326 53.841 53.050 -0.891 0.000 0.908 122 N CB -0.761 36.986 38.487 -1.233 0.000 0.967 122 N HN 0.403 nan 8.380 nan 0.000 0.449 123 I N -2.820 117.591 120.570 -0.266 0.000 3.861 123 I HA 0.324 4.495 4.170 0.002 0.000 0.329 123 I C -0.603 175.456 176.117 -0.097 0.000 1.321 123 I CA -0.562 60.640 61.300 -0.164 0.000 1.126 123 I CB 0.214 38.117 38.000 -0.161 0.000 1.018 123 I HN -0.147 nan 8.210 nan 0.000 0.407 124 V N 2.049 121.930 119.914 -0.055 0.000 2.398 124 V HA 0.400 4.521 4.120 0.002 0.000 0.286 124 V C -0.115 175.963 176.094 -0.028 0.000 1.026 124 V CA -0.470 61.803 62.300 -0.046 0.000 0.868 124 V CB 1.518 33.320 31.823 -0.035 0.000 0.982 124 V HN 0.252 nan 8.190 nan 0.000 0.443 125 K N 5.851 126.202 120.400 -0.081 0.000 2.535 125 K HA 0.603 4.924 4.320 0.002 0.000 0.253 125 K C -1.419 175.084 176.600 -0.160 0.000 0.953 125 K CA -0.472 55.766 56.287 -0.083 0.000 0.863 125 K CB 1.870 34.322 32.500 -0.079 0.000 1.111 125 K HN 0.523 nan 8.250 nan 0.000 0.431 126 L N 5.157 126.304 121.223 -0.127 0.000 2.280 126 L HA 0.488 4.830 4.340 0.002 0.000 0.287 126 L C -0.115 176.686 176.870 -0.115 0.000 1.023 126 L CA -0.792 53.954 54.840 -0.158 0.000 0.819 126 L CB 0.804 42.791 42.059 -0.120 0.000 1.212 126 L HN 0.433 nan 8.230 nan 0.000 0.420 127 M N 1.260 120.760 119.600 -0.168 0.000 2.336 127 M HA 0.550 5.031 4.480 0.002 0.000 0.342 127 M C -0.510 175.784 176.300 -0.011 0.000 1.128 127 M CA -0.236 55.022 55.300 -0.071 0.000 1.016 127 M CB 1.491 34.062 32.600 -0.050 0.000 1.665 127 M HN 0.411 nan 8.290 nan 0.000 0.445 128 S N 1.049 116.762 115.700 0.021 0.000 2.747 128 S HA 0.813 5.285 4.470 0.002 0.000 0.300 128 S C 0.875 175.506 174.600 0.052 0.000 1.121 128 S CA 0.681 58.903 58.200 0.036 0.000 0.995 128 S CB 1.132 64.351 63.200 0.031 0.000 1.113 128 S HN 1.437 nan 8.310 nan 0.000 0.547 129 G N 1.349 110.177 108.800 0.046 0.000 2.176 129 G HA2 -0.183 3.778 3.960 0.002 0.000 0.252 129 G HA3 -0.183 3.778 3.960 0.002 0.000 0.252 129 G C -0.450 174.485 174.900 0.058 0.000 1.024 129 G CA 0.422 45.548 45.100 0.044 0.000 0.755 129 G HN 0.572 nan 8.290 nan 0.000 0.507 130 K N 0.508 120.952 120.400 0.074 0.000 2.450 130 K HA 0.445 4.766 4.320 0.002 0.000 0.257 130 K C -0.802 175.842 176.600 0.074 0.000 0.953 130 K CA -0.800 55.544 56.287 0.097 0.000 0.844 130 K CB 1.242 33.845 32.500 0.171 0.000 1.103 130 K HN 0.117 nan 8.250 nan 0.000 0.429 131 D N 3.161 123.622 120.400 0.102 0.000 2.338 131 D HA 0.016 4.657 4.640 0.002 0.000 0.255 131 D C 0.800 177.171 176.300 0.118 0.000 1.237 131 D CA -0.025 54.065 54.000 0.151 0.000 0.883 131 D CB 1.067 42.045 40.800 0.297 0.000 1.087 131 D HN 0.232 nan 8.370 nan 0.000 0.485 132 V N 4.372 124.236 119.914 -0.084 0.000 2.720 132 V HA -0.231 3.890 4.120 0.002 0.000 0.256 132 V C 1.669 177.627 176.094 -0.226 0.000 1.082 132 V CA 1.168 63.333 62.300 -0.224 0.000 1.101 132 V CB -0.693 30.896 31.823 -0.390 0.000 0.693 132 V HN 0.543 nan 8.190 nan 0.000 0.479 133 F N -1.296 118.622 119.950 -0.053 0.000 2.722 133 F HA -0.030 4.497 4.527 0.002 0.000 0.298 133 F C 1.351 176.835 175.800 -0.527 0.000 1.175 133 F CA 0.855 58.693 58.000 -0.270 0.000 1.462 133 F CB -0.468 38.302 39.000 -0.382 0.000 1.111 133 F HN 0.255 nan 8.300 nan 0.000 0.592 134 Y N -1.399 118.990 120.300 0.149 0.000 2.675 134 Y HA 0.313 4.864 4.550 0.002 0.000 0.248 134 Y C 0.416 176.344 175.900 0.045 0.000 1.161 134 Y CA -0.675 57.480 58.100 0.092 0.000 1.203 134 Y CB 0.294 38.800 38.460 0.078 0.000 1.262 134 Y HN -0.210 nan 8.280 nan 0.000 0.544 135 L N 4.151 125.451 121.223 0.128 0.000 2.278 135 L HA 0.357 4.698 4.340 0.002 0.000 0.287 135 L C -2.417 174.486 176.870 0.053 0.000 1.072 135 L CA -1.686 53.193 54.840 0.064 0.000 0.819 135 L CB 1.148 43.203 42.059 -0.008 0.000 1.176 135 L HN -0.081 nan 8.230 nan 0.000 0.435 136 P HA 0.155 nan 4.420 nan 0.000 0.267 136 P C -2.430 174.631 177.300 -0.399 0.000 1.209 136 P CA -0.882 62.127 63.100 -0.151 0.000 0.763 136 P CB 0.065 31.702 31.700 -0.105 0.000 0.816 137 P HA 0.129 nan 4.420 nan 0.000 0.268 137 P C -0.450 176.261 177.300 -0.982 0.000 1.205 137 P CA 0.357 62.425 63.100 -1.720 0.000 0.771 137 P CB 0.634 31.442 31.700 -1.487 0.000 0.858 138 E N 1.072 120.709 120.200 -0.938 0.000 2.312 138 E HA 0.301 4.652 4.350 0.002 0.000 0.267 138 E C -0.577 175.967 176.600 -0.093 0.000 0.894 138 E CA -1.074 55.161 56.400 -0.274 0.000 0.773 138 E CB 1.675 31.361 29.700 -0.022 0.000 1.241 138 E HN 0.250 nan 8.360 nan 0.000 0.432 139 K N 1.325 121.706 120.400 -0.032 0.000 2.412 139 K HA 0.184 4.505 4.320 0.002 0.000 0.281 139 K C -0.413 176.242 176.600 0.091 0.000 1.027 139 K CA 0.050 56.352 56.287 0.025 0.000 0.989 139 K CB -0.126 32.380 32.500 0.010 0.000 0.935 139 K HN 0.583 nan 8.250 nan 0.000 0.475 140 C N 0.032 119.404 119.300 0.119 0.000 3.170 140 C HA 0.355 4.816 4.460 0.002 0.000 0.319 140 C C 0.615 175.665 174.990 0.099 0.000 1.260 140 C CA -0.942 58.154 59.018 0.130 0.000 1.374 140 C CB 1.336 29.196 27.740 0.201 0.000 1.739 140 C HN 0.820 nan 8.230 nan 0.000 0.479 141 D N 0.439 120.883 120.400 0.073 0.000 2.249 141 D HA 0.080 4.721 4.640 0.002 0.000 0.205 141 D C 0.737 177.066 176.300 0.048 0.000 0.962 141 D CA 1.656 55.686 54.000 0.050 0.000 0.860 141 D CB 0.546 41.363 40.800 0.028 0.000 0.955 141 D HN 0.829 nan 8.370 nan 0.000 0.505 142 T N 0.408 114.997 114.554 0.058 0.000 2.971 142 T HA 0.350 4.701 4.350 0.002 0.000 0.304 142 T C -1.638 173.106 174.700 0.073 0.000 1.038 142 T CA -0.806 61.326 62.100 0.052 0.000 1.007 142 T CB 1.516 70.393 68.868 0.016 0.000 1.055 142 T HN -0.162 nan 8.240 nan 0.000 0.451 143 L N 6.621 127.895 121.223 0.086 0.000 2.298 143 L HA 0.601 4.942 4.340 0.002 0.000 0.284 143 L C -1.308 175.605 176.870 0.072 0.000 1.013 143 L CA -0.739 54.133 54.840 0.054 0.000 0.824 143 L CB 0.770 42.853 42.059 0.040 0.000 1.221 143 L HN 0.759 nan 8.230 nan 0.000 0.418 144 L N 5.215 126.488 121.223 0.083 0.000 2.329 144 L HA 0.564 4.905 4.340 0.002 0.000 0.279 144 L C -0.528 176.442 176.870 0.166 0.000 1.014 144 L CA -0.488 54.490 54.840 0.231 0.000 0.814 144 L CB 2.127 44.420 42.059 0.390 0.000 1.257 144 L HN 0.625 nan 8.230 nan 0.000 0.424 145 C N 1.825 121.273 119.300 0.246 0.000 2.642 145 C HA 0.420 4.881 4.460 0.002 0.000 0.344 145 C C -0.067 174.959 174.990 0.061 0.000 1.110 145 C CA -0.402 58.645 59.018 0.049 0.000 1.298 145 C CB 1.420 29.134 27.740 -0.043 0.000 1.827 145 C HN 0.954 nan 8.230 nan 0.000 0.467 146 D N 3.329 123.637 120.400 -0.154 0.000 2.563 146 D HA 0.371 5.012 4.640 0.002 0.000 0.237 146 D C 0.309 176.525 176.300 -0.139 0.000 1.282 146 D CA -0.014 53.859 54.000 -0.211 0.000 0.816 146 D CB 0.135 40.546 40.800 -0.648 0.000 1.066 146 D HN 0.651 nan 8.370 nan 0.000 0.501 147 I N 0.496 120.999 120.570 -0.113 0.000 2.779 147 I HA 0.446 4.617 4.170 0.002 0.000 0.285 147 I C 0.813 176.914 176.117 -0.027 0.000 1.134 147 I CA 0.345 61.596 61.300 -0.082 0.000 1.398 147 I CB 1.172 39.092 38.000 -0.134 0.000 1.404 147 I HN 0.163 nan 8.210 nan 0.000 0.587 148 G N 4.587 113.394 108.800 0.012 0.000 2.661 148 G HA2 -0.048 3.913 3.960 0.002 0.000 0.262 148 G HA3 -0.048 3.913 3.960 0.002 0.000 0.262 148 G C -1.072 173.856 174.900 0.047 0.000 1.310 148 G CA -0.857 44.265 45.100 0.036 0.000 1.160 148 G HN 0.652 nan 8.290 nan 0.000 0.598 149 E N 1.800 122.038 120.200 0.064 0.000 2.227 149 E HA 0.542 4.893 4.350 0.002 0.000 0.282 149 E C 0.687 177.330 176.600 0.071 0.000 1.015 149 E CA -0.509 55.935 56.400 0.073 0.000 0.823 149 E CB 0.792 30.543 29.700 0.085 0.000 1.081 149 E HN 0.370 nan 8.360 nan 0.000 0.396 150 S N 1.953 117.704 115.700 0.086 0.000 2.568 150 S HA 0.098 4.569 4.470 0.002 0.000 0.282 150 S C -0.220 174.428 174.600 0.079 0.000 1.338 150 S CA -0.049 58.212 58.200 0.102 0.000 1.045 150 S CB 1.035 64.314 63.200 0.131 0.000 0.873 150 S HN 0.465 nan 8.310 nan 0.000 0.516 151 S N 1.666 117.414 115.700 0.080 0.000 2.549 151 S HA 0.532 5.003 4.470 0.002 0.000 0.280 151 S C -2.340 172.294 174.600 0.057 0.000 1.109 151 S CA -1.639 56.593 58.200 0.054 0.000 0.905 151 S CB 1.325 64.548 63.200 0.038 0.000 1.081 151 S HN 0.298 nan 8.310 nan 0.000 0.477 152 P HA 0.010 nan 4.420 nan 0.000 0.222 152 P C 0.079 177.392 177.300 0.022 0.000 1.147 152 P CA 0.614 63.718 63.100 0.007 0.000 0.790 152 P CB 0.121 31.807 31.700 -0.024 0.000 0.780 153 S N 0.386 116.103 115.700 0.028 0.000 2.430 153 S HA 0.246 4.717 4.470 0.002 0.000 0.289 153 S C -1.525 173.107 174.600 0.053 0.000 1.143 153 S CA -1.812 56.407 58.200 0.032 0.000 1.067 153 S CB 0.335 63.544 63.200 0.015 0.000 0.964 153 S HN -0.043 nan 8.310 nan 0.000 0.485 154 P HA -0.035 nan 4.420 nan 0.000 0.225 154 P C 1.435 178.742 177.300 0.011 0.000 1.156 154 P CA 0.934 64.090 63.100 0.093 0.000 0.787 154 P CB -0.279 31.551 31.700 0.216 0.000 0.802 155 T N -3.169 111.392 114.554 0.012 0.000 2.942 155 T HA -0.005 4.346 4.350 0.002 0.000 0.265 155 T C 1.887 176.572 174.700 -0.026 0.000 1.062 155 T CA 0.651 62.742 62.100 -0.015 0.000 1.139 155 T CB -1.250 67.614 68.868 -0.006 0.000 0.883 155 T HN -0.151 nan 8.240 nan 0.000 0.468 156 V N 1.749 121.656 119.914 -0.012 0.000 2.307 156 V HA -0.110 4.011 4.120 0.002 0.000 0.245 156 V C 2.806 178.888 176.094 -0.021 0.000 1.045 156 V CA 2.008 64.299 62.300 -0.015 0.000 1.024 156 V CB -0.655 31.167 31.823 -0.002 0.000 0.651 156 V HN 0.561 nan 8.190 nan 0.000 0.449 157 E N -0.203 119.989 120.200 -0.013 0.000 2.085 157 E HA -0.293 4.058 4.350 0.002 0.000 0.194 157 E C 2.266 178.823 176.600 -0.071 0.000 0.994 157 E CA 1.489 57.876 56.400 -0.023 0.000 0.801 157 E CB -0.139 29.561 29.700 -0.001 0.000 0.743 157 E HN 0.684 nan 8.360 nan 0.000 0.453 158 E N 0.606 120.747 120.200 -0.098 0.000 2.070 158 E HA -0.224 4.127 4.350 0.002 0.000 0.197 158 E C 2.127 178.655 176.600 -0.120 0.000 1.004 158 E CA 1.832 58.153 56.400 -0.131 0.000 0.805 158 E CB 0.004 29.632 29.700 -0.119 0.000 0.744 158 E HN 0.211 nan 8.360 nan 0.000 0.451 159 S N -0.250 115.393 115.700 -0.094 0.000 2.436 159 S HA -0.035 4.436 4.470 0.002 0.000 0.228 159 S C 1.904 176.446 174.600 -0.096 0.000 1.014 159 S CA 0.370 58.509 58.200 -0.100 0.000 0.950 159 S CB -0.136 63.016 63.200 -0.081 0.000 0.784 159 S HN 0.208 nan 8.310 nan 0.000 0.504 160 R N 0.617 121.076 120.500 -0.069 0.000 2.073 160 R HA -0.022 4.319 4.340 0.002 0.000 0.229 160 R C 2.803 179.090 176.300 -0.021 0.000 1.120 160 R CA 1.666 57.743 56.100 -0.039 0.000 0.967 160 R CB -0.842 29.454 30.300 -0.006 0.000 0.862 160 R HN 0.619 nan 8.270 nan 0.000 0.436 161 T N 0.237 114.760 114.554 -0.052 0.000 2.904 161 T HA -0.008 4.343 4.350 0.002 0.000 0.267 161 T C 1.870 176.522 174.700 -0.082 0.000 1.059 161 T CA 0.731 62.799 62.100 -0.055 0.000 1.137 161 T CB -0.037 68.782 68.868 -0.081 0.000 0.879 161 T HN 0.106 nan 8.240 nan 0.000 0.467 162 I N 0.436 120.920 120.570 -0.144 0.000 2.226 162 I HA -0.078 4.093 4.170 0.002 0.000 0.245 162 I C 3.006 179.051 176.117 -0.120 0.000 1.100 162 I CA 1.205 62.370 61.300 -0.224 0.000 1.374 162 I CB -0.384 37.405 38.000 -0.352 0.000 1.057 162 I HN 0.222 nan 8.210 nan 0.000 0.413 163 R N 0.596 121.049 120.500 -0.079 0.000 2.096 163 R HA -0.151 4.190 4.340 0.002 0.000 0.235 163 R C 2.280 178.678 176.300 0.164 0.000 1.127 163 R CA 1.432 57.510 56.100 -0.037 0.000 0.968 163 R CB -0.094 30.102 30.300 -0.175 0.000 0.861 163 R HN 0.184 nan 8.270 nan 0.000 0.440 164 V N 1.320 121.343 119.914 0.182 0.000 2.270 164 V HA -0.251 3.870 4.120 0.002 0.000 0.245 164 V C 2.346 178.506 176.094 0.110 0.000 1.043 164 V CA 1.673 64.086 62.300 0.188 0.000 1.014 164 V CB -0.391 31.490 31.823 0.096 0.000 0.645 164 V HN 0.337 nan 8.190 nan 0.000 0.447 165 L N -0.557 120.703 121.223 0.061 0.000 2.127 165 L HA -0.218 4.123 4.340 0.002 0.000 0.211 165 L C 2.560 179.488 176.870 0.097 0.000 1.089 165 L CA 1.633 56.511 54.840 0.064 0.000 0.757 165 L CB -0.630 41.432 42.059 0.005 0.000 0.899 165 L HN 0.309 nan 8.230 nan 0.000 0.434 166 K N 0.030 120.484 120.400 0.089 0.000 2.062 166 K HA -0.167 4.154 4.320 0.002 0.000 0.205 166 K C 2.105 178.780 176.600 0.126 0.000 1.051 166 K CA 1.697 58.045 56.287 0.102 0.000 0.941 166 K CB -0.106 32.434 32.500 0.066 0.000 0.719 166 K HN 0.293 nan 8.250 nan 0.000 0.440 167 M N -0.823 118.876 119.600 0.165 0.000 2.288 167 M HA -0.006 4.475 4.480 0.002 0.000 0.266 167 M C 1.693 178.128 176.300 0.225 0.000 1.072 167 M CA 1.465 56.881 55.300 0.192 0.000 1.132 167 M CB -0.427 32.314 32.600 0.235 0.000 1.386 167 M HN -0.224 nan 8.290 nan 0.000 0.432 168 V N 0.833 120.833 119.914 0.144 0.000 2.548 168 V HA -0.152 3.969 4.120 0.002 0.000 0.249 168 V C 2.745 178.934 176.094 0.158 0.000 1.055 168 V CA 1.770 64.137 62.300 0.111 0.000 1.065 168 V CB -0.647 31.193 31.823 0.027 0.000 0.681 168 V HN 0.593 nan 8.190 nan 0.000 0.462 169 E N 0.714 120.994 120.200 0.134 0.000 2.048 169 E HA -0.203 4.148 4.350 0.002 0.000 0.202 169 E C -0.316 176.324 176.600 0.067 0.000 1.021 169 E CA 2.259 58.714 56.400 0.091 0.000 0.825 169 E CB -1.259 28.524 29.700 0.138 0.000 0.756 169 E HN 0.483 nan 8.360 nan 0.000 0.454 170 P HA -0.118 nan 4.420 nan 0.000 0.239 170 P C 0.626 177.879 177.300 -0.078 0.000 1.184 170 P CA 0.810 63.905 63.100 -0.009 0.000 0.760 170 P CB -0.590 31.067 31.700 -0.072 0.000 0.884 171 W N 0.036 121.286 121.300 -0.083 0.000 2.737 171 W HA 0.164 4.825 4.660 0.001 0.000 0.262 171 W C 0.925 177.377 176.519 -0.112 0.000 1.282 171 W CA 0.024 57.317 57.345 -0.086 0.000 1.386 171 W CB -0.359 29.048 29.460 -0.089 0.000 1.099 171 W HN -0.201 nan 8.180 nan 0.000 0.621 172 L N 1.790 123.008 121.223 -0.008 0.000 2.265 172 L HA 0.310 4.651 4.340 0.002 0.000 0.288 172 L C 0.990 177.842 176.870 -0.029 0.000 1.058 172 L CA -0.160 54.579 54.840 -0.168 0.000 0.809 172 L CB 1.156 42.800 42.059 -0.692 0.000 1.179 172 L HN -0.243 nan 8.230 nan 0.000 0.429 173 K N 1.900 122.342 120.400 0.070 0.000 2.641 173 K HA 0.269 4.590 4.320 0.002 0.000 0.222 173 K C 0.067 176.755 176.600 0.146 0.000 1.474 173 K CA 0.257 56.621 56.287 0.128 0.000 0.873 173 K CB 0.719 33.266 32.500 0.077 0.000 1.817 173 K HN 0.416 nan 8.250 nan 0.000 0.419 174 N N 1.726 120.490 118.700 0.107 0.000 2.723 174 N HA 0.229 4.970 4.740 0.002 0.000 0.290 174 N C -1.619 173.940 175.510 0.081 0.000 1.882 174 N CA -0.360 52.747 53.050 0.095 0.000 0.851 174 N CB 0.668 39.193 38.487 0.064 0.000 1.234 174 N HN 0.410 nan 8.380 nan 0.000 0.491 175 N N -0.679 118.087 118.700 0.109 0.000 2.525 175 N HA 0.231 4.972 4.740 0.002 0.000 0.270 175 N C -0.660 174.891 175.510 0.068 0.000 1.321 175 N CA -0.551 52.551 53.050 0.088 0.000 0.797 175 N CB 1.180 39.729 38.487 0.104 0.000 1.529 175 N HN -0.148 nan 8.380 nan 0.000 0.491 176 Q N 0.289 120.080 119.800 -0.014 0.000 2.327 176 Q HA 0.443 4.784 4.340 0.002 0.000 0.254 176 Q C -0.726 175.232 176.000 -0.069 0.000 0.952 176 Q CA -0.008 55.703 55.803 -0.153 0.000 0.884 176 Q CB 0.627 29.288 28.738 -0.129 0.000 1.224 176 Q HN 0.672 nan 8.270 nan 0.000 0.422 177 F N -1.366 118.467 119.950 -0.194 0.000 2.645 177 F HA 0.651 5.179 4.527 0.002 0.000 0.310 177 F C -1.113 174.544 175.800 -0.240 0.000 1.102 177 F CA -1.481 56.385 58.000 -0.224 0.000 0.952 177 F CB 1.157 39.959 39.000 -0.330 0.000 1.326 177 F HN 0.444 nan 8.300 nan 0.000 0.456 178 C N 3.698 123.062 119.300 0.107 0.000 2.789 178 C HA 0.803 5.264 4.460 0.002 0.000 0.367 178 C C -1.413 173.750 174.990 0.288 0.000 1.062 178 C CA -0.491 58.561 59.018 0.057 0.000 1.297 178 C CB -0.550 27.094 27.740 -0.159 0.000 1.794 178 C HN 0.771 nan 8.230 nan 0.000 0.474 179 I N 4.874 125.647 120.570 0.339 0.000 2.436 179 I HA 0.391 4.562 4.170 0.002 0.000 0.289 179 I C -0.126 176.165 176.117 0.291 0.000 1.010 179 I CA -0.401 61.093 61.300 0.324 0.000 1.098 179 I CB 1.721 39.877 38.000 0.260 0.000 1.266 179 I HN 0.542 nan 8.210 nan 0.000 0.434 180 K N 5.504 125.998 120.400 0.158 0.000 2.412 180 K HA 0.320 4.641 4.320 0.002 0.000 0.284 180 K C -0.983 175.550 176.600 -0.111 0.000 1.046 180 K CA -0.176 55.973 56.287 -0.230 0.000 0.999 180 K CB 0.623 32.982 32.500 -0.236 0.000 0.941 180 K HN 0.429 nan 8.250 nan 0.000 0.474 181 V N 7.809 127.637 119.914 -0.143 0.000 2.304 181 V HA 0.033 4.154 4.120 0.002 0.000 0.269 181 V C 1.413 177.454 176.094 -0.087 0.000 1.036 181 V CA -0.449 61.809 62.300 -0.070 0.000 0.840 181 V CB 0.858 32.662 31.823 -0.032 0.000 1.036 181 V HN 0.941 nan 8.190 nan 0.000 0.466 182 L N 3.144 124.328 121.223 -0.065 0.000 1.990 182 L HA -0.061 4.280 4.340 0.002 0.000 0.213 182 L C 1.042 177.912 176.870 -0.001 0.000 1.072 182 L CA 1.821 56.646 54.840 -0.024 0.000 0.755 182 L CB 0.178 42.233 42.059 -0.006 0.000 0.889 182 L HN 0.752 nan 8.230 nan 0.000 0.432 183 N N -0.859 117.791 118.700 -0.084 0.000 2.617 183 N HA 0.220 4.961 4.740 0.002 0.000 0.263 183 N C -2.330 172.989 175.510 -0.318 0.000 1.074 183 N CA -1.511 51.401 53.050 -0.230 0.000 0.841 183 N CB 1.583 39.880 38.487 -0.316 0.000 1.221 183 N HN -0.008 nan 8.380 nan 0.000 0.529 184 P HA 0.138 nan 4.420 nan 0.000 0.267 184 P C 0.517 177.729 177.300 -0.147 0.000 1.289 184 P CA 0.177 63.191 63.100 -0.143 0.000 0.866 184 P CB -0.218 31.480 31.700 -0.004 0.000 1.309 185 Y N -3.151 117.029 120.300 -0.200 0.000 2.510 185 Y HA 0.356 4.907 4.550 0.002 0.000 0.273 185 Y C 0.959 176.805 175.900 -0.089 0.000 1.119 185 Y CA -0.511 57.478 58.100 -0.185 0.000 1.286 185 Y CB -0.824 37.426 38.460 -0.349 0.000 1.061 185 Y HN -0.277 nan 8.280 nan 0.000 0.542 186 M N 2.735 122.124 119.600 -0.351 0.000 2.238 186 M HA 0.111 4.593 4.480 0.002 0.000 0.350 186 M C -1.567 174.689 176.300 -0.073 0.000 1.321 186 M CA -2.502 52.698 55.300 -0.167 0.000 1.097 186 M CB 0.420 32.865 32.600 -0.258 0.000 1.713 186 M HN 0.012 nan 8.290 nan 0.000 0.455 187 P HA -0.164 nan 4.420 nan 0.000 0.215 187 P C 1.125 178.424 177.300 -0.002 0.000 1.163 187 P CA 1.962 65.064 63.100 0.002 0.000 0.894 187 P CB -0.136 31.573 31.700 0.014 0.000 0.791 188 T N -1.860 112.687 114.554 -0.010 0.000 2.915 188 T HA -0.061 4.290 4.350 0.002 0.000 0.269 188 T C 1.806 176.516 174.700 0.018 0.000 1.071 188 T CA 0.927 63.040 62.100 0.021 0.000 1.132 188 T CB -1.126 67.740 68.868 -0.003 0.000 0.878 188 T HN -0.080 nan 8.240 nan 0.000 0.479 189 V N 1.092 120.965 119.914 -0.068 0.000 2.427 189 V HA -0.030 4.091 4.120 0.002 0.000 0.248 189 V C 2.386 178.454 176.094 -0.044 0.000 1.051 189 V CA 1.063 63.304 62.300 -0.098 0.000 1.048 189 V CB -0.579 31.148 31.823 -0.159 0.000 0.666 189 V HN 0.434 nan 8.190 nan 0.000 0.456 190 I N -0.221 120.328 120.570 -0.034 0.000 2.394 190 I HA -0.202 3.969 4.170 0.002 0.000 0.251 190 I C 2.550 178.660 176.117 -0.012 0.000 1.136 190 I CA 1.387 62.671 61.300 -0.026 0.000 1.425 190 I CB -0.120 37.872 38.000 -0.013 0.000 1.079 190 I HN 0.383 nan 8.210 nan 0.000 0.425 191 E N -0.392 119.821 120.200 0.022 0.000 2.106 191 E HA -0.214 4.137 4.350 0.002 0.000 0.192 191 E C 2.014 178.597 176.600 -0.027 0.000 0.984 191 E CA 0.935 57.338 56.400 0.004 0.000 0.806 191 E CB -0.073 29.640 29.700 0.021 0.000 0.750 191 E HN 0.631 nan 8.360 nan 0.000 0.458 192 H N 0.122 119.139 119.070 -0.087 0.000 2.403 192 H HA 0.005 4.562 4.556 0.002 0.000 0.298 192 H C 2.329 177.559 175.328 -0.163 0.000 1.059 192 H CA 0.700 56.687 56.048 -0.102 0.000 1.363 192 H CB 0.237 29.943 29.762 -0.094 0.000 1.410 192 H HN 0.128 nan 8.280 nan 0.000 0.528 193 L N 0.524 121.697 121.223 -0.082 0.000 2.093 193 L HA -0.155 4.186 4.340 0.002 0.000 0.208 193 L C 2.559 179.299 176.870 -0.217 0.000 1.085 193 L CA 0.941 55.626 54.840 -0.259 0.000 0.755 193 L CB -0.145 41.769 42.059 -0.242 0.000 0.904 193 L HN 0.158 nan 8.230 nan 0.000 0.435 194 E N 0.367 120.497 120.200 -0.116 0.000 2.031 194 E HA -0.203 4.148 4.350 0.002 0.000 0.193 194 E C 2.319 178.877 176.600 -0.070 0.000 0.994 194 E CA 1.348 57.703 56.400 -0.075 0.000 0.800 194 E CB -0.013 29.657 29.700 -0.049 0.000 0.752 194 E HN 0.164 nan 8.360 nan 0.000 0.447 195 R N -0.348 120.100 120.500 -0.086 0.000 2.127 195 R HA -0.097 4.244 4.340 0.002 0.000 0.238 195 R C 2.399 178.670 176.300 -0.048 0.000 1.134 195 R CA 1.065 57.118 56.100 -0.078 0.000 0.975 195 R CB -0.266 29.960 30.300 -0.123 0.000 0.865 195 R HN 0.243 nan 8.270 nan 0.000 0.447 196 L N -0.011 121.165 121.223 -0.079 0.000 2.072 196 L HA -0.160 4.181 4.340 0.002 0.000 0.205 196 L C 2.725 179.663 176.870 0.113 0.000 1.079 196 L CA 1.155 55.982 54.840 -0.021 0.000 0.752 196 L CB -0.366 41.504 42.059 -0.315 0.000 0.906 196 L HN 0.262 nan 8.230 nan 0.000 0.436 197 Q N 0.195 119.999 119.800 0.008 0.000 2.124 197 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 197 Q C 2.314 178.416 176.000 0.171 0.000 0.977 197 Q CA 1.416 57.330 55.803 0.184 0.000 0.850 197 Q CB 0.114 28.904 28.738 0.086 0.000 0.901 197 Q HN 0.306 nan 8.270 nan 0.000 0.429 198 R N 0.086 120.631 120.500 0.074 0.000 2.105 198 R HA -0.135 4.207 4.340 0.002 0.000 0.239 198 R C 2.119 178.436 176.300 0.029 0.000 1.135 198 R CA 1.764 57.889 56.100 0.043 0.000 0.967 198 R CB 0.075 30.378 30.300 0.004 0.000 0.861 198 R HN 0.050 nan 8.270 nan 0.000 0.442 199 K N -1.651 118.750 120.400 0.002 0.000 2.202 199 K HA 0.004 4.325 4.320 0.002 0.000 0.201 199 K C 0.973 177.425 176.600 -0.248 0.000 1.051 199 K CA 0.740 56.929 56.287 -0.163 0.000 0.977 199 K CB 0.437 32.769 32.500 -0.280 0.000 0.792 199 K HN 0.289 nan 8.250 nan 0.000 0.469 200 H N -1.071 118.153 119.070 0.256 0.000 2.893 200 H HA 0.223 4.781 4.556 0.002 0.000 0.270 200 H C 0.839 176.395 175.328 0.381 0.000 1.095 200 H CA 0.522 56.747 56.048 0.295 0.000 1.186 200 H CB 1.157 31.068 29.762 0.249 0.000 1.562 200 H HN 0.377 nan 8.280 nan 0.000 0.536 201 G N 0.724 109.793 108.800 0.449 0.000 2.598 201 G HA2 0.005 3.966 3.960 0.002 0.000 0.244 201 G HA3 0.005 3.966 3.960 0.002 0.000 0.244 201 G C 0.398 175.626 174.900 0.548 0.000 1.302 201 G CA 0.104 45.429 45.100 0.376 0.000 0.903 201 G HN 1.019 nan 8.290 nan 0.000 0.575 202 G N -2.805 106.191 108.800 0.327 0.000 2.698 202 G HA2 0.415 4.376 3.960 0.002 0.000 0.225 202 G HA3 0.415 4.376 3.960 0.002 0.000 0.225 202 G C -0.430 174.696 174.900 0.377 0.000 1.345 202 G CA 0.763 46.038 45.100 0.290 0.000 0.871 202 G HN 2.154 nan 8.290 nan 0.000 0.540 203 M N -0.820 119.006 119.600 0.375 0.000 2.622 203 M HA 0.670 5.151 4.480 0.002 0.000 0.276 203 M C -0.700 175.829 176.300 0.382 0.000 1.265 203 M CA -1.103 54.382 55.300 0.310 0.000 0.850 203 M CB 1.782 34.493 32.600 0.185 0.000 1.720 203 M HN 0.681 nan 8.290 nan 0.000 0.465 204 L N 2.122 123.504 121.223 0.266 0.000 2.292 204 L HA 0.700 5.041 4.340 0.002 0.000 0.284 204 L C -0.898 176.110 176.870 0.229 0.000 1.065 204 L CA -0.688 54.298 54.840 0.244 0.000 0.806 204 L CB 1.419 43.571 42.059 0.155 0.000 1.175 204 L HN 0.393 nan 8.230 nan 0.000 0.431 205 V N 3.518 123.598 119.914 0.277 0.000 2.789 205 V HA 0.494 4.615 4.120 0.002 0.000 0.311 205 V C -0.170 176.140 176.094 0.359 0.000 1.073 205 V CA -0.957 61.541 62.300 0.329 0.000 0.921 205 V CB 2.290 34.381 31.823 0.446 0.000 1.009 205 V HN 0.587 nan 8.190 nan 0.000 0.426 206 R N 2.579 123.222 120.500 0.239 0.000 2.308 206 R HA 0.335 4.676 4.340 0.002 0.000 0.305 206 R C -0.384 175.891 176.300 -0.041 0.000 1.053 206 R CA -0.185 55.986 56.100 0.117 0.000 0.957 206 R CB 0.627 30.926 30.300 -0.002 0.000 1.022 206 R HN 0.852 nan 8.270 nan 0.000 0.461 207 N N 4.074 122.709 118.700 -0.108 0.000 2.422 207 N HA 0.239 4.980 4.740 0.002 0.000 0.266 207 N C -1.740 173.406 175.510 -0.607 0.000 1.007 207 N CA -1.572 51.104 53.050 -0.623 0.000 0.941 207 N CB 1.414 39.630 38.487 -0.452 0.000 1.115 207 N HN 0.242 nan 8.380 nan 0.000 0.492 208 P HA -0.111 nan 4.420 nan 0.000 0.221 208 P C 0.552 177.612 177.300 -0.400 0.000 1.145 208 P CA 1.066 63.837 63.100 -0.547 0.000 0.795 208 P CB 0.245 31.604 31.700 -0.568 0.000 0.775 209 L N -2.207 118.751 121.223 -0.441 0.000 2.492 209 L HA 0.050 4.392 4.340 0.002 0.000 0.223 209 L C 0.868 177.639 176.870 -0.166 0.000 1.132 209 L CA 0.203 54.884 54.840 -0.265 0.000 0.850 209 L CB -0.527 41.383 42.059 -0.250 0.000 0.966 209 L HN -0.184 nan 8.230 nan 0.000 0.454 210 S N 0.478 116.083 115.700 -0.157 0.000 2.549 210 S HA 0.207 4.678 4.470 0.002 0.000 0.283 210 S C 0.504 175.044 174.600 -0.100 0.000 1.320 210 S CA -0.371 57.792 58.200 -0.061 0.000 1.058 210 S CB 0.568 63.765 63.200 -0.005 0.000 0.882 210 S HN 0.213 nan 8.310 nan 0.000 0.498 211 R N 1.775 122.238 120.500 -0.062 0.000 2.707 211 R HA 0.174 4.515 4.340 0.002 0.000 0.270 211 R C 0.955 177.178 176.300 -0.129 0.000 1.083 211 R CA -0.583 55.454 56.100 -0.106 0.000 1.182 211 R CB 0.199 30.459 30.300 -0.067 0.000 1.084 211 R HN 0.534 nan 8.270 nan 0.000 0.528 212 N N 0.132 118.681 118.700 -0.253 0.000 2.512 212 N HA -0.105 4.636 4.740 0.002 0.000 0.183 212 N C 1.074 176.637 175.510 0.089 0.000 1.073 212 N CA 1.086 53.948 53.050 -0.313 0.000 0.911 212 N CB 0.013 37.952 38.487 -0.914 0.000 0.964 212 N HN 0.525 nan 8.380 nan 0.000 0.447 213 S N -1.612 114.162 115.700 0.123 0.000 2.562 213 S HA 0.038 4.509 4.470 0.002 0.000 0.221 213 S C 0.930 175.871 174.600 0.569 0.000 0.975 213 S CA -0.109 58.325 58.200 0.390 0.000 0.918 213 S CB 0.150 63.454 63.200 0.173 0.000 0.772 213 S HN 0.126 nan 8.310 nan 0.000 0.531 214 T N 0.248 115.053 114.554 0.417 0.000 2.887 214 T HA 0.322 4.673 4.350 0.002 0.000 0.288 214 T C -0.317 174.491 174.700 0.180 0.000 1.021 214 T CA -0.685 61.652 62.100 0.395 0.000 1.000 214 T CB 1.290 70.298 68.868 0.234 0.000 1.034 214 T HN 0.273 nan 8.240 nan 0.000 0.467 215 H N 2.700 121.829 119.070 0.099 0.000 2.517 215 H HA 0.316 4.874 4.556 0.002 0.000 0.282 215 H C 0.345 175.668 175.328 -0.009 0.000 1.023 215 H CA -0.044 55.918 56.048 -0.143 0.000 1.169 215 H CB 0.250 29.968 29.762 -0.074 0.000 1.454 215 H HN 0.732 nan 8.280 nan 0.000 0.556 216 E N 1.110 121.388 120.200 0.130 0.000 2.975 216 E HA -0.123 4.228 4.350 0.002 0.000 0.269 216 E C -0.255 176.377 176.600 0.053 0.000 0.905 216 E CA 0.759 57.189 56.400 0.050 0.000 0.967 216 E CB 0.495 30.233 29.700 0.064 0.000 0.925 216 E HN 0.355 nan 8.360 nan 0.000 0.507 217 M N 2.298 121.892 119.600 -0.009 0.000 2.531 217 M HA 0.327 4.808 4.480 0.002 0.000 0.286 217 M C -1.546 174.738 176.300 -0.028 0.000 1.232 217 M CA -0.673 54.683 55.300 0.094 0.000 0.877 217 M CB 1.877 34.561 32.600 0.140 0.000 1.726 217 M HN 0.376 nan 8.290 nan 0.000 0.463 218 Y N 0.274 120.697 120.300 0.205 0.000 2.335 218 Y HA 0.285 4.836 4.550 0.002 0.000 0.338 218 Y C -0.801 175.207 175.900 0.180 0.000 0.977 218 Y CA -0.360 57.832 58.100 0.152 0.000 1.114 218 Y CB 1.211 39.660 38.460 -0.018 0.000 1.182 218 Y HN 0.599 nan 8.280 nan 0.000 0.463 219 W N 6.631 128.021 121.300 0.149 0.000 2.481 219 W HA 0.421 5.082 4.660 0.002 0.000 0.320 219 W C -1.450 175.195 176.519 0.209 0.000 1.209 219 W CA -1.293 56.162 57.345 0.183 0.000 1.400 219 W CB -0.162 29.414 29.460 0.193 0.000 1.361 219 W HN 0.348 nan 8.180 nan 0.000 0.456 220 I N 4.867 125.509 120.570 0.121 0.000 2.498 220 I HA 0.138 4.309 4.170 0.002 0.000 0.301 220 I C 1.654 177.471 176.117 -0.501 0.000 0.984 220 I CA 0.087 61.243 61.300 -0.240 0.000 1.204 220 I CB 2.049 39.927 38.000 -0.204 0.000 1.362 220 I HN 0.523 nan 8.210 nan 0.000 0.471 221 S N 3.610 118.747 115.700 -0.939 0.000 2.406 221 S HA 0.116 4.587 4.470 0.002 0.000 0.224 221 S C 0.502 174.814 174.600 -0.479 0.000 1.030 221 S CA 0.336 57.813 58.200 -1.204 0.000 0.958 221 S CB -0.211 62.055 63.200 -1.557 0.000 0.811 221 S HN 0.635 nan 8.310 nan 0.000 0.489 222 N N 2.410 120.920 118.700 -0.317 0.000 2.678 222 N HA 0.635 5.376 4.740 0.002 0.000 0.231 222 N C -0.004 175.457 175.510 -0.081 0.000 1.038 222 N CA 0.225 53.178 53.050 -0.161 0.000 0.932 222 N CB 0.912 39.316 38.487 -0.139 0.000 1.176 222 N HN 0.619 nan 8.380 nan 0.000 0.511 223 G N -0.810 107.971 108.800 -0.032 0.000 2.316 223 G HA2 0.413 4.374 3.960 0.002 0.000 0.296 223 G HA3 0.413 4.374 3.960 0.002 0.000 0.296 223 G C -1.645 173.291 174.900 0.061 0.000 1.399 223 G CA -0.566 44.547 45.100 0.022 0.000 0.833 223 G HN 0.329 nan 8.290 nan 0.000 0.565 224 T N -1.735 112.863 114.554 0.073 0.000 2.853 224 T HA 0.942 5.293 4.350 0.002 0.000 0.311 224 T C -0.011 174.738 174.700 0.082 0.000 1.307 224 T CA 1.036 63.187 62.100 0.085 0.000 1.019 224 T CB 1.388 70.294 68.868 0.064 0.000 1.264 224 T HN 2.750 nan 8.240 nan 0.000 0.497 225 G N 2.308 111.158 108.800 0.083 0.000 2.369 225 G HA2 0.181 4.142 3.960 0.002 0.000 0.295 225 G HA3 0.181 4.142 3.960 0.002 0.000 0.295 225 G C -1.558 173.384 174.900 0.069 0.000 1.298 225 G CA -0.846 44.297 45.100 0.071 0.000 0.940 225 G HN 0.855 nan 8.290 nan 0.000 0.536 226 N N 0.985 119.720 118.700 0.059 0.000 2.402 226 N HA 0.245 4.986 4.740 0.002 0.000 0.252 226 N C 1.941 177.484 175.510 0.055 0.000 1.118 226 N CA -0.099 52.981 53.050 0.050 0.000 0.945 226 N CB 0.436 38.949 38.487 0.042 0.000 1.147 226 N HN 0.705 nan 8.380 nan 0.000 0.495 227 I N 1.270 121.870 120.570 0.049 0.000 2.439 227 I HA -0.129 4.042 4.170 0.002 0.000 0.251 227 I C 1.391 177.534 176.117 0.043 0.000 1.139 227 I CA 0.603 61.931 61.300 0.047 0.000 1.438 227 I CB -0.187 37.824 38.000 0.018 0.000 1.085 227 I HN 0.131 nan 8.210 nan 0.000 0.427 228 V N 2.433 122.368 119.914 0.035 0.000 2.287 228 V HA -0.278 3.843 4.120 0.002 0.000 0.248 228 V C 3.051 179.174 176.094 0.050 0.000 1.053 228 V CA 2.600 64.922 62.300 0.038 0.000 1.027 228 V CB -0.801 31.040 31.823 0.030 0.000 0.646 228 V HN 0.748 nan 8.190 nan 0.000 0.447 229 S N 0.597 116.325 115.700 0.047 0.000 2.387 229 S HA -0.170 4.301 4.470 0.002 0.000 0.226 229 S C 2.147 176.781 174.600 0.057 0.000 1.026 229 S CA 1.384 59.613 58.200 0.049 0.000 0.972 229 S CB -0.675 62.550 63.200 0.042 0.000 0.814 229 S HN 0.718 nan 8.310 nan 0.000 0.477 230 S N 1.750 117.488 115.700 0.063 0.000 2.399 230 S HA -0.056 4.415 4.470 0.002 0.000 0.231 230 S C 1.825 176.475 174.600 0.083 0.000 1.022 230 S CA 1.034 59.278 58.200 0.073 0.000 0.983 230 S CB -1.020 62.232 63.200 0.086 0.000 0.803 230 S HN 0.363 nan 8.310 nan 0.000 0.480 231 V N 3.139 123.109 119.914 0.094 0.000 2.307 231 V HA -0.149 3.972 4.120 0.002 0.000 0.245 231 V C 2.591 178.772 176.094 0.145 0.000 1.045 231 V CA 1.995 64.377 62.300 0.138 0.000 1.024 231 V CB -1.022 30.874 31.823 0.121 0.000 0.651 231 V HN 0.504 nan 8.190 nan 0.000 0.449 232 N N -0.112 118.646 118.700 0.098 0.000 2.205 232 N HA -0.132 4.609 4.740 0.002 0.000 0.186 232 N C 1.762 177.306 175.510 0.057 0.000 1.015 232 N CA 1.523 54.621 53.050 0.079 0.000 0.862 232 N CB -0.306 38.217 38.487 0.061 0.000 0.986 232 N HN 0.460 nan 8.380 nan 0.000 0.429 233 M N -0.153 119.474 119.600 0.045 0.000 2.200 233 M HA -0.066 4.415 4.480 0.002 0.000 0.265 233 M C 1.994 178.284 176.300 -0.017 0.000 1.066 233 M CA 0.842 56.154 55.300 0.020 0.000 1.127 233 M CB -0.091 32.525 32.600 0.026 0.000 1.379 233 M HN -0.103 nan 8.290 nan 0.000 0.420 234 V N -0.277 119.618 119.914 -0.031 0.000 2.343 234 V HA -0.236 3.885 4.120 0.002 0.000 0.247 234 V C 2.366 178.309 176.094 -0.250 0.000 1.051 234 V CA 1.978 64.182 62.300 -0.160 0.000 1.036 234 V CB -0.756 30.949 31.823 -0.196 0.000 0.654 234 V HN 0.418 nan 8.190 nan 0.000 0.451 235 S N -0.358 115.292 115.700 -0.084 0.000 2.353 235 S HA -0.236 4.235 4.470 0.002 0.000 0.222 235 S C 2.114 176.697 174.600 -0.029 0.000 1.035 235 S CA 1.751 59.935 58.200 -0.027 0.000 1.025 235 S CB -0.346 62.921 63.200 0.112 0.000 0.902 235 S HN 0.530 nan 8.310 nan 0.000 0.440 236 R N 0.609 121.112 120.500 0.004 0.000 2.081 236 R HA 0.006 4.347 4.340 0.002 0.000 0.235 236 R C 2.402 178.708 176.300 0.010 0.000 1.131 236 R CA 0.971 57.088 56.100 0.028 0.000 0.960 236 R CB -0.575 29.743 30.300 0.029 0.000 0.856 236 R HN 0.308 nan 8.270 nan 0.000 0.436 237 L N 1.287 122.485 121.223 -0.042 0.000 2.012 237 L HA -0.192 4.149 4.340 0.002 0.000 0.210 237 L C 1.968 178.791 176.870 -0.078 0.000 1.073 237 L CA 1.851 56.653 54.840 -0.065 0.000 0.748 237 L CB -0.469 41.529 42.059 -0.101 0.000 0.891 237 L HN 0.282 nan 8.230 nan 0.000 0.431 238 L N -0.766 120.371 121.223 -0.144 0.000 2.109 238 L HA -0.224 4.117 4.340 0.002 0.000 0.207 238 L C 2.682 179.619 176.870 0.110 0.000 1.086 238 L CA 0.716 55.481 54.840 -0.125 0.000 0.760 238 L CB -0.413 41.370 42.059 -0.461 0.000 0.910 238 L HN 0.267 nan 8.230 nan 0.000 0.437 239 L N -0.098 121.257 121.223 0.220 0.000 2.046 239 L HA -0.223 4.118 4.340 0.002 0.000 0.208 239 L C 2.285 179.371 176.870 0.359 0.000 1.077 239 L CA 1.084 56.196 54.840 0.454 0.000 0.747 239 L CB -0.541 41.711 42.059 0.322 0.000 0.896 239 L HN 0.346 nan 8.230 nan 0.000 0.432 240 N N 0.162 118.970 118.700 0.180 0.000 2.289 240 N HA -0.144 4.597 4.740 0.002 0.000 0.184 240 N C 1.718 177.304 175.510 0.128 0.000 1.016 240 N CA 0.999 54.129 53.050 0.134 0.000 0.872 240 N CB -0.185 38.343 38.487 0.068 0.000 0.973 240 N HN 0.278 nan 8.380 nan 0.000 0.433 241 R N -0.839 119.718 120.500 0.095 0.000 2.307 241 R HA 0.069 4.410 4.340 0.002 0.000 0.199 241 R C 1.167 177.578 176.300 0.185 0.000 1.000 241 R CA 0.243 56.387 56.100 0.073 0.000 1.023 241 R CB -0.109 30.155 30.300 -0.060 0.000 0.908 241 R HN 0.176 nan 8.270 nan 0.000 0.473 242 F N 0.332 120.451 119.950 0.281 0.000 2.098 242 F HA -0.154 4.374 4.527 0.002 0.000 0.294 242 F C 2.724 178.585 175.800 0.101 0.000 1.107 242 F CA 1.712 59.789 58.000 0.128 0.000 1.234 242 F CB -0.839 38.153 39.000 -0.014 0.000 1.002 242 F HN 0.019 nan 8.300 nan 0.000 0.472 243 T N -1.927 112.796 114.554 0.282 0.000 2.985 243 T HA -0.021 4.330 4.350 0.002 0.000 0.266 243 T C 1.060 175.837 174.700 0.127 0.000 1.076 243 T CA 0.290 62.491 62.100 0.167 0.000 1.135 243 T CB -0.440 68.504 68.868 0.126 0.000 0.890 243 T HN -0.009 nan 8.240 nan 0.000 0.480 244 M N 4.027 123.699 119.600 0.120 0.000 2.269 244 M HA 0.113 4.595 4.480 0.002 0.000 0.350 244 M C 0.457 176.808 176.300 0.085 0.000 1.429 244 M CA -0.139 55.207 55.300 0.078 0.000 1.063 244 M CB 0.439 33.067 32.600 0.047 0.000 1.841 244 M HN 0.350 nan 8.290 nan 0.000 0.455 245 T N 0.461 115.057 114.554 0.069 0.000 2.933 245 T HA -0.068 4.283 4.350 0.002 0.000 0.306 245 T C 0.275 175.026 174.700 0.085 0.000 1.045 245 T CA -0.338 61.811 62.100 0.082 0.000 1.143 245 T CB 0.156 69.059 68.868 0.060 0.000 1.003 245 T HN 0.628 nan 8.240 nan 0.000 0.540 246 H N 3.165 122.252 119.070 0.028 0.000 3.094 246 H HA 0.063 4.620 4.556 0.002 0.000 0.320 246 H C 0.274 175.599 175.328 -0.005 0.000 1.000 246 H CA 0.435 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 0.585 nan 8.280 nan 0.000 0.586 247 R N 4.182 124.339 120.500 -0.572 0.000 2.637 247 R HA 0.311 4.652 4.340 0.002 0.000 0.291 247 R C 0.090 176.047 176.300 -0.571 0.000 0.963 247 R CA -1.085 54.769 56.100 -0.410 0.000 0.901 247 R CB 1.661 31.818 30.300 -0.238 0.000 1.160 247 R HN 0.629 nan 8.270 nan 0.000 0.457 248 R N 2.193 122.532 120.500 -0.269 0.000 2.590 248 R HA 0.154 4.495 4.340 0.002 0.000 0.274 248 R C -2.215 173.997 176.300 -0.146 0.000 1.061 248 R CA -1.750 54.260 56.100 -0.150 0.000 1.081 248 R CB -0.213 30.060 30.300 -0.045 0.000 0.984 248 R HN 0.354 nan 8.270 nan 0.000 0.448 249 P HA 0.006 nan 4.420 nan 0.000 0.267 249 P C -0.474 176.781 177.300 -0.075 0.000 1.200 249 P CA 0.296 63.335 63.100 -0.100 0.000 0.772 249 P CB 0.369 32.024 31.700 -0.075 0.000 0.855 250 T N 3.954 118.462 114.554 -0.076 0.000 2.727 250 T HA 0.262 4.613 4.350 0.002 0.000 0.295 250 T C 0.563 175.236 174.700 -0.044 0.000 0.915 250 T CA 0.052 62.119 62.100 -0.055 0.000 1.066 250 T CB -0.546 68.290 68.868 -0.053 0.000 0.891 250 T HN 0.147 nan 8.240 nan 0.000 0.516 251 I N 4.064 124.615 120.570 -0.031 0.000 2.352 251 I HA 0.220 4.391 4.170 0.002 0.000 0.290 251 I C 0.790 176.898 176.117 -0.015 0.000 1.036 251 I CA 0.072 61.358 61.300 -0.022 0.000 1.336 251 I CB 0.706 38.697 38.000 -0.016 0.000 1.407 251 I HN 0.574 nan 8.210 nan 0.000 0.497 252 E N 5.369 125.562 120.200 -0.012 0.000 2.249 252 E HA 0.456 4.807 4.350 0.002 0.000 0.263 252 E C -0.674 175.928 176.600 0.004 0.000 0.950 252 E CA -1.137 55.261 56.400 -0.002 0.000 0.827 252 E CB 1.530 31.231 29.700 0.001 0.000 1.220 252 E HN 0.380 nan 8.360 nan 0.000 0.411 253 K N 1.188 121.594 120.400 0.010 0.000 2.237 253 K HA 0.089 4.410 4.320 0.002 0.000 0.270 253 K C -0.303 176.312 176.600 0.026 0.000 1.015 253 K CA -0.443 55.854 56.287 0.017 0.000 0.949 253 K CB 0.566 33.076 32.500 0.017 0.000 0.976 253 K HN 0.384 nan 8.250 nan 0.000 0.472 254 D N 0.747 121.169 120.400 0.038 0.000 2.371 254 D HA 0.058 4.699 4.640 0.002 0.000 0.242 254 D C -0.599 175.740 176.300 0.065 0.000 1.218 254 D CA -0.439 53.592 54.000 0.052 0.000 0.945 254 D CB 0.901 41.743 40.800 0.069 0.000 1.137 254 D HN 0.023 nan 8.370 nan 0.000 0.464 255 V N 1.603 121.566 119.914 0.082 0.000 2.614 255 V HA 0.081 4.202 4.120 0.002 0.000 0.291 255 V C 0.253 176.421 176.094 0.123 0.000 1.049 255 V CA -0.186 62.179 62.300 0.109 0.000 1.038 255 V CB 1.172 33.081 31.823 0.144 0.000 0.980 255 V HN 0.492 nan 8.190 nan 0.000 0.481 256 D N 3.303 123.771 120.400 0.113 0.000 2.412 256 D HA 0.373 5.015 4.640 0.002 0.000 0.224 256 D C 0.631 177.002 176.300 0.117 0.000 1.093 256 D CA -0.265 53.803 54.000 0.112 0.000 0.850 256 D CB 0.856 41.710 40.800 0.091 0.000 1.046 256 D HN 0.470 nan 8.370 nan 0.000 0.507 257 L N 3.203 124.497 121.223 0.119 0.000 2.592 257 L HA 0.321 4.663 4.340 0.002 0.000 0.227 257 L C 1.544 178.451 176.870 0.061 0.000 1.127 257 L CA 0.102 55.012 54.840 0.116 0.000 0.884 257 L CB -0.853 41.297 42.059 0.152 0.000 1.065 257 L HN 0.716 nan 8.230 nan 0.000 0.457 258 G N 0.712 109.499 108.800 -0.022 0.000 2.569 258 G HA2 -0.101 3.860 3.960 0.002 0.000 0.259 258 G HA3 -0.101 3.860 3.960 0.002 0.000 0.259 258 G C -0.345 174.375 174.900 -0.300 0.000 1.263 258 G CA -0.169 44.824 45.100 -0.180 0.000 0.928 258 G HN 0.638 nan 8.290 nan 0.000 0.572 259 A N -1.798 120.937 122.820 -0.142 0.000 2.609 259 A HA 1.207 5.528 4.320 0.002 0.000 0.291 259 A C 0.863 178.563 177.584 0.194 0.000 1.096 259 A CA 1.219 53.233 52.037 -0.039 0.000 0.684 259 A CB 1.079 19.966 19.000 -0.189 0.000 1.282 259 A HN 3.264 nan 8.150 nan 0.000 0.412 260 G N -0.817 108.131 108.800 0.247 0.000 2.525 260 G HA2 0.504 4.465 3.960 0.002 0.000 0.685 260 G HA3 0.504 4.465 3.960 0.002 0.000 0.685 260 G C -0.122 174.900 174.900 0.203 0.000 1.290 260 G CA 0.377 45.640 45.100 0.271 0.000 0.915 260 G HN 2.388 nan 8.290 nan 0.000 0.548 261 T N -1.714 112.862 114.554 0.038 0.000 2.910 261 T HA 0.895 5.246 4.350 0.002 0.000 0.279 261 T C 0.310 174.829 174.700 -0.300 0.000 0.989 261 T CA -0.589 61.358 62.100 -0.256 0.000 0.968 261 T CB 2.116 70.825 68.868 -0.264 0.000 1.135 261 T HN 0.842 nan 8.240 nan 0.000 0.562 262 R N -1.275 119.002 120.500 -0.372 0.000 2.855 262 R HA 0.608 4.949 4.340 0.002 0.000 0.266 262 R C 0.262 176.435 176.300 -0.210 0.000 1.034 262 R CA -0.732 55.189 56.100 -0.298 0.000 0.944 262 R CB 0.630 30.692 30.300 -0.396 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 -0.144 0.000 2.539 263 H HA 0.000 4.557 4.556 0.002 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