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 3hd8_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGLPVLAPVT KDTATSLYTI PFHDGASLVL DVAGLLVWST cEGXXXXAEI DATA SEQUENCE ACSSPTcLLA NAYPAPGcPA XXXXXXXXXK PcTAYPSNPV TGAcAAGSLF DATA SEQUENCE HTRFAANTTD GNKPVSEVNV RVLAAcAPSK LLASLPRGST GVAGLAGSGL DATA SEQUENCE ALPSQVASAQ KVPNKFLLcL PTGGPGVAIF GGGPLPWPQF TQSMDYTPLV DATA SEQUENCE AKGGSPAHYI SARSIKVENT RVPISERALA TGGVMLSTRL PYVLLRRDVY DATA SEQUENCE RPLVDAFTKA LAAQXXXGAP VARAVKPVAP FELcYDTKTL GNNPGGYWVP DATA SEQUENCE NVLLELDGGS DWAMTGKNSM VDVKPGTAcV AFVEMKGVDA GDGSAPAVIL DATA SEQUENCE GGAQMEDFVL DFDMEKKRLG FLRLPHFTGc SSFNFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 G N 1.563 110.377 108.800 0.023 0.000 3.161 2 G HA2 0.507 4.478 3.960 0.018 0.000 0.293 2 G HA3 0.507 4.478 3.960 0.018 0.000 0.293 2 G C -0.614 174.308 174.900 0.038 0.000 0.893 2 G CA 0.061 45.180 45.100 0.031 0.000 1.756 2 G HN 0.072 nan 8.290 nan 0.000 0.549 3 L N 2.051 123.297 121.223 0.039 0.000 2.334 3 L HA 0.438 4.789 4.340 0.018 0.000 0.273 3 L C -2.059 174.848 176.870 0.062 0.000 1.013 3 L CA -2.277 52.589 54.840 0.043 0.000 0.816 3 L CB 2.869 44.947 42.059 0.031 0.000 1.278 3 L HN 0.177 nan 8.230 nan 0.000 0.431 4 P HA 0.039 nan 4.420 nan 0.000 0.269 4 P C -1.225 176.134 177.300 0.099 0.000 1.217 4 P CA -0.140 63.020 63.100 0.101 0.000 0.783 4 P CB 0.559 32.312 31.700 0.088 0.000 0.898 5 V N 2.797 122.807 119.914 0.161 0.000 2.487 5 V HA 0.402 4.532 4.120 0.018 0.000 0.298 5 V C -0.175 176.040 176.094 0.201 0.000 1.028 5 V CA -0.602 61.799 62.300 0.169 0.000 0.860 5 V CB 1.499 33.465 31.823 0.238 0.000 0.991 5 V HN 0.348 nan 8.190 nan 0.000 0.427 6 L N 4.502 125.776 121.223 0.086 0.000 2.329 6 L HA 0.987 5.337 4.340 0.018 0.000 0.279 6 L C -0.060 176.845 176.870 0.058 0.000 1.014 6 L CA 0.014 54.867 54.840 0.023 0.000 0.814 6 L CB 1.561 43.603 42.059 -0.029 0.000 1.257 6 L HN 0.816 nan 8.230 nan 0.000 0.424 7 A N 5.772 128.644 122.820 0.087 0.000 2.449 7 A HA 0.916 5.247 4.320 0.018 0.000 0.302 7 A C -2.916 174.689 177.584 0.035 0.000 1.048 7 A CA -1.429 50.684 52.037 0.128 0.000 0.708 7 A CB 1.519 20.738 19.000 0.365 0.000 1.274 7 A HN 0.526 nan 8.150 nan 0.000 0.410 8 P HA 0.430 nan 4.420 nan 0.000 0.277 8 P C -0.772 176.565 177.300 0.062 0.000 1.240 8 P CA -0.196 62.918 63.100 0.024 0.000 0.798 8 P CB 1.416 33.145 31.700 0.049 0.000 0.979 9 V N 2.552 122.503 119.914 0.062 0.000 2.448 9 V HA 0.311 4.442 4.120 0.018 0.000 0.295 9 V C 0.300 176.468 176.094 0.123 0.000 1.025 9 V CA -0.199 62.159 62.300 0.097 0.000 0.859 9 V CB 1.729 33.605 31.823 0.087 0.000 0.988 9 V HN 0.539 nan 8.190 nan 0.000 0.431 10 T N 5.049 119.676 114.554 0.122 0.000 2.771 10 T HA 0.287 4.647 4.350 0.018 0.000 0.281 10 T C -0.072 174.687 174.700 0.099 0.000 0.982 10 T CA -0.477 61.685 62.100 0.103 0.000 0.978 10 T CB 0.908 69.814 68.868 0.063 0.000 0.930 10 T HN 0.579 nan 8.240 nan 0.000 0.447 11 K N 3.267 123.720 120.400 0.087 0.000 2.338 11 K HA 0.076 4.406 4.320 0.018 0.000 0.290 11 K C -0.334 176.196 176.600 -0.116 0.000 1.069 11 K CA -0.372 55.846 56.287 -0.114 0.000 0.941 11 K CB 0.272 32.738 32.500 -0.056 0.000 1.023 11 K HN 0.567 nan 8.250 nan 0.000 0.477 12 D N 3.035 123.337 120.400 -0.163 0.000 2.383 12 D HA 0.010 4.661 4.640 0.018 0.000 0.252 12 D C 0.700 176.939 176.300 -0.101 0.000 1.166 12 D CA 0.186 54.127 54.000 -0.099 0.000 0.879 12 D CB 1.223 41.968 40.800 -0.091 0.000 1.164 12 D HN 0.453 nan 8.370 nan 0.000 0.462 13 T N 2.781 117.304 114.554 -0.051 0.000 2.701 13 T HA -0.124 4.237 4.350 0.018 0.000 0.263 13 T C 1.849 176.534 174.700 -0.024 0.000 1.040 13 T CA 1.337 63.418 62.100 -0.032 0.000 1.147 13 T CB -0.260 68.604 68.868 -0.007 0.000 0.865 13 T HN 0.567 nan 8.240 nan 0.000 0.426 14 A N 1.459 124.268 122.820 -0.017 0.000 1.972 14 A HA -0.103 4.227 4.320 0.018 0.000 0.219 14 A C 2.512 180.089 177.584 -0.012 0.000 1.169 14 A CA 2.176 54.210 52.037 -0.006 0.000 0.635 14 A CB -0.865 18.134 19.000 -0.000 0.000 0.810 14 A HN 0.640 nan 8.150 nan 0.000 0.446 15 T N -5.703 108.829 114.554 -0.036 0.000 3.023 15 T HA 0.205 4.565 4.350 0.018 0.000 0.249 15 T C 0.858 175.515 174.700 -0.072 0.000 1.050 15 T CA 0.998 63.073 62.100 -0.043 0.000 1.088 15 T CB -0.012 68.823 68.868 -0.054 0.000 0.946 15 T HN 0.693 nan 8.240 nan 0.000 0.480 16 S N 0.562 116.187 115.700 -0.124 0.000 3.382 16 S HA -0.113 4.368 4.470 0.018 0.000 0.293 16 S C 0.090 174.459 174.600 -0.385 0.000 1.262 16 S CA 0.403 58.476 58.200 -0.213 0.000 0.969 16 S CB -2.314 60.835 63.200 -0.086 0.000 1.136 16 S HN 0.645 nan 8.310 nan 0.000 0.635 17 L N 0.024 121.047 121.223 -0.332 0.000 2.431 17 L HA 0.652 5.003 4.340 0.018 0.000 0.260 17 L C 0.012 176.588 176.870 -0.490 0.000 1.098 17 L CA -0.785 53.871 54.840 -0.307 0.000 0.800 17 L CB 0.516 42.503 42.059 -0.120 0.000 1.210 17 L HN 0.174 nan 8.230 nan 0.000 0.465 18 Y N -0.726 119.557 120.300 -0.029 0.000 2.364 18 Y HA 0.534 5.100 4.550 0.027 0.000 0.340 18 Y C 0.382 176.260 175.900 -0.037 0.000 0.975 18 Y CA -0.811 57.278 58.100 -0.019 0.000 1.089 18 Y CB 2.106 40.561 38.460 -0.009 0.000 1.192 18 Y HN 0.534 nan 8.280 nan 0.000 0.454 19 T N 1.061 115.673 114.554 0.096 0.000 2.907 19 T HA 0.892 5.252 4.350 0.018 0.000 0.290 19 T C -0.806 173.933 174.700 0.066 0.000 1.066 19 T CA -0.846 61.276 62.100 0.037 0.000 1.012 19 T CB 1.657 70.522 68.868 -0.004 0.000 1.184 19 T HN 0.597 nan 8.240 nan 0.000 0.522 20 I N -2.141 118.461 120.570 0.052 0.000 2.730 20 I HA 0.712 4.893 4.170 0.018 0.000 0.298 20 I C -3.226 172.982 176.117 0.152 0.000 1.089 20 I CA -3.246 58.125 61.300 0.119 0.000 1.041 20 I CB 2.112 40.211 38.000 0.165 0.000 1.235 20 I HN 0.331 nan 8.210 nan 0.000 0.423 21 P HA 0.129 nan 4.420 nan 0.000 0.271 21 P C -0.736 176.792 177.300 0.380 0.000 1.218 21 P CA -0.005 63.221 63.100 0.210 0.000 0.780 21 P CB 0.572 32.360 31.700 0.148 0.000 0.901 22 F N 2.362 122.383 119.950 0.118 0.000 2.515 22 F HA 0.242 4.777 4.527 0.014 0.000 0.267 22 F C 0.538 176.434 175.800 0.160 0.000 0.923 22 F CA 0.992 59.076 58.000 0.140 0.000 1.107 22 F CB 0.044 38.974 39.000 -0.117 0.000 1.175 22 F HN 0.467 nan 8.300 nan 0.000 0.742 23 H N -1.926 117.053 119.070 -0.151 0.000 3.042 23 H HA 0.236 4.804 4.556 0.021 0.000 0.346 23 H C -0.900 174.386 175.328 -0.071 0.000 1.294 23 H CA -0.378 55.547 56.048 -0.206 0.000 1.141 23 H CB 1.212 30.731 29.762 -0.406 0.000 1.872 23 H HN 0.221 nan 8.280 nan 0.000 0.541 24 D N 0.913 121.401 120.400 0.146 0.000 2.870 24 D HA -0.161 4.489 4.640 0.018 0.000 0.228 24 D C 1.041 177.398 176.300 0.094 0.000 1.147 24 D CA 1.600 55.665 54.000 0.109 0.000 0.757 24 D CB -1.354 39.542 40.800 0.159 0.000 1.091 24 D HN 1.181 nan 8.370 nan 0.000 0.429 25 G N -0.596 108.253 108.800 0.081 0.000 2.283 25 G HA2 -0.093 3.877 3.960 0.018 0.000 0.280 25 G HA3 -0.093 3.877 3.960 0.018 0.000 0.280 25 G C 0.289 175.238 174.900 0.082 0.000 1.029 25 G CA 1.004 46.148 45.100 0.073 0.000 0.840 25 G HN 0.983 nan 8.290 nan 0.000 0.505 26 A N -0.767 122.114 122.820 0.103 0.000 2.356 26 A HA 0.992 5.322 4.320 0.018 0.000 0.323 26 A C 0.307 177.965 177.584 0.125 0.000 1.119 26 A CA 0.486 52.587 52.037 0.105 0.000 0.790 26 A CB 1.712 20.788 19.000 0.127 0.000 1.273 26 A HN 1.927 nan 8.150 nan 0.000 0.452 27 S N 0.460 116.209 115.700 0.083 0.000 2.599 27 S HA 0.842 5.323 4.470 0.018 0.000 0.294 27 S C -0.870 173.688 174.600 -0.070 0.000 1.094 27 S CA -0.672 57.562 58.200 0.056 0.000 0.931 27 S CB 0.986 64.208 63.200 0.037 0.000 1.093 27 S HN 0.661 nan 8.310 nan 0.000 0.488 28 L N 1.339 122.466 121.223 -0.159 0.000 2.333 28 L HA 0.621 4.971 4.340 0.018 0.000 0.269 28 L C -0.695 176.025 176.870 -0.250 0.000 1.010 28 L CA -1.375 53.262 54.840 -0.339 0.000 0.818 28 L CB 1.917 43.622 42.059 -0.589 0.000 1.306 28 L HN 0.499 nan 8.230 nan 0.000 0.430 29 V N 3.388 123.123 119.914 -0.298 0.000 2.455 29 V HA 0.147 4.278 4.120 0.018 0.000 0.273 29 V C 0.458 176.435 176.094 -0.196 0.000 1.045 29 V CA -0.347 61.833 62.300 -0.201 0.000 0.976 29 V CB 0.947 32.648 31.823 -0.204 0.000 0.993 29 V HN 0.446 nan 8.190 nan 0.000 0.475 30 L N 4.849 126.017 121.223 -0.093 0.000 2.462 30 L HA 0.265 4.615 4.340 0.018 0.000 0.272 30 L C 0.020 176.843 176.870 -0.078 0.000 1.166 30 L CA 0.286 55.074 54.840 -0.086 0.000 0.880 30 L CB 0.313 42.365 42.059 -0.012 0.000 1.142 30 L HN 0.673 nan 8.230 nan 0.000 0.473 31 D N 2.360 122.688 120.400 -0.121 0.000 2.402 31 D HA 0.197 4.848 4.640 0.018 0.000 0.252 31 D C 0.630 176.874 176.300 -0.092 0.000 1.294 31 D CA -0.601 53.347 54.000 -0.086 0.000 0.948 31 D CB 1.632 42.379 40.800 -0.089 0.000 1.202 31 D HN 0.222 nan 8.370 nan 0.000 0.561 32 V N 2.390 122.265 119.914 -0.065 0.000 2.407 32 V HA -0.038 4.092 4.120 0.018 0.000 0.248 32 V C 1.927 178.031 176.094 0.016 0.000 1.055 32 V CA 1.750 64.022 62.300 -0.046 0.000 1.049 32 V CB -0.994 30.807 31.823 -0.037 0.000 0.662 32 V HN 0.465 nan 8.190 nan 0.000 0.455 33 A N 1.047 123.851 122.820 -0.025 0.000 2.169 33 A HA 0.421 4.752 4.320 0.018 0.000 0.212 33 A C 1.589 179.132 177.584 -0.068 0.000 1.153 33 A CA 0.686 52.681 52.037 -0.070 0.000 0.756 33 A CB -1.111 17.843 19.000 -0.075 0.000 0.813 33 A HN 0.802 nan 8.150 nan 0.000 0.471 34 G N -0.732 108.034 108.800 -0.056 0.000 2.441 34 G HA2 0.379 4.349 3.960 0.018 0.000 0.243 34 G HA3 0.379 4.349 3.960 0.018 0.000 0.243 34 G C 0.578 175.451 174.900 -0.045 0.000 1.281 34 G CA -0.412 44.668 45.100 -0.034 0.000 0.854 34 G HN 0.262 nan 8.290 nan 0.000 0.560 35 L N 1.082 122.307 121.223 0.004 0.000 2.463 35 L HA 0.314 4.665 4.340 0.018 0.000 0.219 35 L C 0.836 177.716 176.870 0.017 0.000 1.088 35 L CA 0.289 55.138 54.840 0.015 0.000 0.849 35 L CB -0.211 41.891 42.059 0.072 0.000 1.012 35 L HN 0.266 nan 8.230 nan 0.000 0.468 36 L N -0.176 121.072 121.223 0.043 0.000 2.333 36 L HA 0.447 4.798 4.340 0.018 0.000 0.269 36 L C -0.563 176.291 176.870 -0.026 0.000 1.010 36 L CA -0.796 54.072 54.840 0.047 0.000 0.818 36 L CB 2.835 44.999 42.059 0.174 0.000 1.306 36 L HN -0.315 nan 8.230 nan 0.000 0.430 37 V N 1.938 121.798 119.914 -0.089 0.000 2.406 37 V HA 0.301 4.432 4.120 0.018 0.000 0.272 37 V C -0.540 175.538 176.094 -0.028 0.000 1.043 37 V CA -0.265 61.913 62.300 -0.204 0.000 0.915 37 V CB 0.725 32.372 31.823 -0.294 0.000 0.988 37 V HN 0.686 nan 8.190 nan 0.000 0.466 38 W N 4.194 125.378 121.300 -0.193 0.000 3.033 38 W HA 0.857 5.520 4.660 0.005 0.000 0.336 38 W C -0.641 175.817 176.519 -0.102 0.000 1.173 38 W CA -0.777 56.510 57.345 -0.096 0.000 1.185 38 W CB 1.596 31.035 29.460 -0.035 0.000 1.425 38 W HN 0.613 nan 8.180 nan 0.000 0.536 39 S N 0.241 116.216 115.700 0.458 0.000 2.656 39 S HA 0.580 5.061 4.470 0.018 0.000 0.273 39 S C -0.217 174.671 174.600 0.480 0.000 1.168 39 S CA -0.451 57.981 58.200 0.386 0.000 0.817 39 S CB 1.231 64.564 63.200 0.220 0.000 1.146 39 S HN 0.758 nan 8.310 nan 0.000 0.475 40 T N -0.693 114.064 114.554 0.338 0.000 2.813 40 T HA 0.610 4.971 4.350 0.018 0.000 0.297 40 T C 0.494 175.293 174.700 0.166 0.000 1.036 40 T CA -0.319 61.903 62.100 0.203 0.000 1.044 40 T CB -0.515 68.443 68.868 0.150 0.000 0.993 40 T HN 1.048 nan 8.240 nan 0.000 0.535 41 c N 0.900 119.499 118.600 -0.001 0.000 3.259 41 c HA 0.757 5.338 4.570 0.018 0.000 0.328 41 c C -0.242 173.807 174.090 -0.068 0.000 1.425 41 c CA -1.192 55.070 56.329 -0.113 0.000 1.465 41 c CB 1.199 43.370 42.510 -0.565 0.000 1.890 41 c HN 1.020 nan 8.230 nan 0.000 0.450 42 E N 0.382 120.538 120.200 -0.073 0.000 2.280 42 E HA 0.545 4.905 4.350 0.018 0.000 0.264 42 E C 0.388 176.929 176.600 -0.099 0.000 1.064 42 E CA -0.297 56.068 56.400 -0.058 0.000 0.900 42 E CB 0.431 30.115 29.700 -0.026 0.000 1.123 42 E HN 0.893 nan 8.360 nan 0.000 0.418 49 E N 2.242 122.500 120.200 0.097 0.000 2.033 49 E HA 0.508 4.869 4.350 0.018 0.000 0.197 49 E C 0.219 176.858 176.600 0.065 0.000 0.955 49 E CA 0.905 57.343 56.400 0.064 0.000 0.855 49 E CB -0.151 29.584 29.700 0.057 0.000 0.841 49 E HN 1.119 nan 8.360 nan 0.000 0.476 50 I N 0.235 120.847 120.570 0.069 0.000 8.460 50 I HA -0.273 3.908 4.170 0.018 0.000 0.126 50 I C -0.644 175.492 176.117 0.033 0.000 1.782 50 I CA 0.253 61.584 61.300 0.053 0.000 2.151 50 I CB -0.420 37.619 38.000 0.065 0.000 3.701 50 I HN 0.368 nan 8.210 nan 0.000 0.203 51 A N 5.990 128.825 122.820 0.024 0.000 2.354 51 A HA 0.416 4.747 4.320 0.018 0.000 0.269 51 A C 1.109 178.700 177.584 0.012 0.000 1.109 51 A CA -0.034 52.012 52.037 0.016 0.000 0.800 51 A CB 0.738 19.746 19.000 0.013 0.000 1.045 51 A HN 1.330 nan 8.150 nan 0.000 0.489 52 C N 0.890 120.196 119.300 0.009 0.000 2.522 52 C HA 0.079 4.549 4.460 0.018 0.000 0.271 52 C C 2.149 177.143 174.990 0.008 0.000 1.425 52 C CA 0.773 59.796 59.018 0.008 0.000 1.751 52 C CB -1.799 25.945 27.740 0.008 0.000 1.775 52 C HN 1.002 nan 8.230 nan 0.000 0.557 53 S N 1.489 117.193 115.700 0.006 0.000 2.558 53 S HA 0.089 4.569 4.470 0.018 0.000 0.217 53 S C 0.803 175.404 174.600 0.003 0.000 0.975 53 S CA 0.567 58.769 58.200 0.004 0.000 0.912 53 S CB -0.751 62.451 63.200 0.004 0.000 0.776 53 S HN 0.904 nan 8.310 nan 0.000 0.526 54 S N 1.861 117.564 115.700 0.005 0.000 2.585 54 S HA 0.344 4.825 4.470 0.018 0.000 0.273 54 S C -1.775 172.826 174.600 0.002 0.000 1.339 54 S CA -0.944 57.259 58.200 0.005 0.000 1.028 54 S CB 0.563 63.769 63.200 0.009 0.000 0.906 54 S HN 0.055 nan 8.310 nan 0.000 0.528 55 P HA -0.093 nan 4.420 nan 0.000 0.216 55 P C 1.567 178.867 177.300 -0.001 0.000 1.153 55 P CA 1.546 64.645 63.100 -0.002 0.000 0.858 55 P CB -0.315 31.386 31.700 0.002 0.000 0.789 56 T N -1.306 113.250 114.554 0.004 0.000 2.635 56 T HA -0.239 4.122 4.350 0.018 0.000 0.267 56 T C 1.937 176.641 174.700 0.006 0.000 1.040 56 T CA 1.587 63.690 62.100 0.006 0.000 1.156 56 T CB -1.331 67.541 68.868 0.008 0.000 0.863 56 T HN 0.186 nan 8.240 nan 0.000 0.430 57 c N 0.753 119.356 118.600 0.006 0.000 2.446 57 c HA 0.069 4.649 4.570 0.018 0.000 0.277 57 c C 2.667 176.758 174.090 0.002 0.000 1.275 57 c CA 0.443 56.776 56.329 0.007 0.000 1.727 57 c CB -1.490 41.024 42.510 0.008 0.000 2.010 57 c HN 0.546 nan 8.230 nan 0.000 0.486 58 L N 0.211 121.429 121.223 -0.008 0.000 2.083 58 L HA -0.138 4.213 4.340 0.018 0.000 0.209 58 L C 2.619 179.458 176.870 -0.052 0.000 1.083 58 L CA 1.143 55.968 54.840 -0.025 0.000 0.752 58 L CB -0.648 41.394 42.059 -0.029 0.000 0.899 58 L HN 0.424 nan 8.230 nan 0.000 0.433 59 L N -0.304 120.895 121.223 -0.040 0.000 2.093 59 L HA -0.164 4.187 4.340 0.018 0.000 0.208 59 L C 2.684 179.536 176.870 -0.029 0.000 1.085 59 L CA 1.329 56.138 54.840 -0.052 0.000 0.755 59 L CB -0.358 41.699 42.059 -0.003 0.000 0.904 59 L HN 0.275 nan 8.230 nan 0.000 0.435 60 A N -0.198 122.626 122.820 0.006 0.000 2.019 60 A HA -0.208 4.122 4.320 0.018 0.000 0.219 60 A C 1.501 179.114 177.584 0.049 0.000 1.164 60 A CA 1.797 53.857 52.037 0.038 0.000 0.644 60 A CB -0.578 18.442 19.000 0.033 0.000 0.805 60 A HN 0.634 nan 8.150 nan 0.000 0.449 61 N N -0.977 117.732 118.700 0.015 0.000 2.234 61 N HA 0.374 5.125 4.740 0.018 0.000 0.227 61 N C 1.078 176.542 175.510 -0.077 0.000 1.151 61 N CA 0.407 53.475 53.050 0.030 0.000 0.865 61 N CB 0.468 39.003 38.487 0.080 0.000 1.066 61 N HN 0.391 nan 8.380 nan 0.000 0.515 62 A N 0.129 122.815 122.820 -0.224 0.000 2.119 62 A HA -0.012 4.319 4.320 0.018 0.000 0.217 62 A C -0.197 176.997 177.584 -0.651 0.000 1.153 62 A CA 0.848 52.588 52.037 -0.495 0.000 0.692 62 A CB -0.240 18.326 19.000 -0.724 0.000 0.799 62 A HN 0.338 nan 8.150 nan 0.000 0.458 63 Y N -0.387 119.922 120.300 0.015 0.000 2.705 63 Y HA 0.408 4.968 4.550 0.017 0.000 0.355 63 Y C -2.666 173.237 175.900 0.004 0.000 1.039 63 Y CA -3.090 55.014 58.100 0.007 0.000 1.233 63 Y CB -0.216 38.250 38.460 0.011 0.000 1.103 63 Y HN 0.020 nan 8.280 nan 0.000 0.624 64 P HA 0.057 nan 4.420 nan 0.000 0.260 64 P C 0.130 177.449 177.300 0.031 0.000 1.185 64 P CA 0.312 63.423 63.100 0.017 0.000 0.763 64 P CB 0.682 32.352 31.700 -0.049 0.000 0.776 65 A N 6.765 129.603 122.820 0.030 0.000 2.386 65 A HA 0.283 4.614 4.320 0.018 0.000 0.248 65 A C -0.879 176.702 177.584 -0.005 0.000 1.082 65 A CA -0.930 51.124 52.037 0.028 0.000 0.789 65 A CB -0.806 18.219 19.000 0.041 0.000 1.025 65 A HN 0.429 nan 8.150 nan 0.000 0.490 66 P HA -0.294 nan 4.420 nan 0.000 0.216 66 P C 1.585 178.867 177.300 -0.029 0.000 1.062 66 P CA 2.638 65.732 63.100 -0.010 0.000 0.995 66 P CB -0.232 31.466 31.700 -0.002 0.000 0.762 67 G N -2.149 106.632 108.800 -0.033 0.000 2.471 67 G HA2 -0.127 3.844 3.960 0.018 0.000 0.219 67 G HA3 -0.127 3.844 3.960 0.018 0.000 0.219 67 G C 0.550 175.403 174.900 -0.077 0.000 1.125 67 G CA 0.309 45.383 45.100 -0.045 0.000 0.775 67 G HN 0.356 nan 8.290 nan 0.000 0.548 68 c N 0.797 119.333 118.600 -0.107 0.000 2.398 68 c HA 0.568 5.148 4.570 0.018 0.000 0.364 68 c C -0.471 173.460 174.090 -0.266 0.000 1.219 68 c CA -1.070 55.132 56.329 -0.212 0.000 2.312 68 c CB 2.074 44.433 42.510 -0.251 0.000 2.428 68 c HN 0.375 nan 8.230 nan 0.000 0.564 69 P HA 0.709 nan 4.420 nan 0.000 0.299 69 P C -0.736 176.351 177.300 -0.354 0.000 1.363 69 P CA 0.462 63.381 63.100 -0.302 0.000 0.837 69 P CB 0.536 32.102 31.700 -0.223 0.000 2.115 81 P HA 0.141 nan 4.420 nan 0.000 0.274 81 P C -0.109 177.188 177.300 -0.005 0.000 1.237 81 P CA -0.559 62.542 63.100 0.001 0.000 0.793 81 P CB 0.699 32.397 31.700 -0.002 0.000 0.977 82 c N 2.180 120.779 118.600 -0.000 0.000 2.657 82 c HA 0.169 4.749 4.570 0.018 0.000 0.404 82 c C 0.483 174.544 174.090 -0.049 0.000 1.369 82 c CA 0.323 56.645 56.329 -0.012 0.000 1.665 82 c CB -1.919 40.593 42.510 0.004 0.000 2.453 82 c HN 0.518 nan 8.230 nan 0.000 0.599 83 T N 6.407 120.910 114.554 -0.085 0.000 2.728 83 T HA 0.556 4.917 4.350 0.018 0.000 0.296 83 T C 0.299 174.802 174.700 -0.330 0.000 0.940 83 T CA -0.118 61.854 62.100 -0.212 0.000 1.013 83 T CB 0.937 69.676 68.868 -0.216 0.000 0.912 83 T HN 0.931 nan 8.240 nan 0.000 0.484 84 A N 2.854 125.447 122.820 -0.378 0.000 2.288 84 A HA 0.781 5.112 4.320 0.018 0.000 0.328 84 A C -1.283 175.915 177.584 -0.643 0.000 1.123 84 A CA -0.770 51.061 52.037 -0.344 0.000 0.861 84 A CB 0.859 19.789 19.000 -0.117 0.000 1.272 84 A HN 0.814 nan 8.150 nan 0.000 0.490 85 Y N 0.896 121.166 120.300 -0.050 0.000 2.658 85 Y HA 0.289 4.849 4.550 0.016 0.000 0.362 85 Y C -2.181 173.637 175.900 -0.137 0.000 1.017 85 Y CA -2.406 55.641 58.100 -0.089 0.000 1.134 85 Y CB 0.497 38.922 38.460 -0.058 0.000 1.144 85 Y HN 0.428 nan 8.280 nan 0.000 0.655 86 P HA 0.053 nan 4.420 nan 0.000 0.266 86 P C -0.230 176.826 177.300 -0.406 0.000 1.195 86 P CA 0.413 63.242 63.100 -0.452 0.000 0.768 86 P CB 1.333 32.410 31.700 -1.038 0.000 0.838 87 S N 1.266 116.842 115.700 -0.205 0.000 2.568 87 S HA 0.375 4.856 4.470 0.018 0.000 0.293 87 S C -0.379 174.337 174.600 0.193 0.000 1.089 87 S CA -0.998 57.170 58.200 -0.052 0.000 0.945 87 S CB 1.494 64.713 63.200 0.032 0.000 1.077 87 S HN 0.473 nan 8.310 nan 0.000 0.485 88 N N 2.035 120.832 118.700 0.162 0.000 2.444 88 N HA 0.305 5.056 4.740 0.018 0.000 0.271 88 N C -1.755 173.854 175.510 0.164 0.000 1.069 88 N CA -2.084 51.135 53.050 0.282 0.000 0.965 88 N CB 1.334 39.934 38.487 0.188 0.000 1.092 88 N HN 0.359 nan 8.380 nan 0.000 0.476 89 P HA -0.059 nan 4.420 nan 0.000 0.222 89 P C 1.340 178.664 177.300 0.040 0.000 1.153 89 P CA 0.579 63.723 63.100 0.073 0.000 0.798 89 P CB 0.564 32.290 31.700 0.042 0.000 0.796 90 V N 0.862 120.802 119.914 0.044 0.000 2.255 90 V HA -0.157 3.973 4.120 0.018 0.000 0.243 90 V C 2.848 178.959 176.094 0.027 0.000 1.038 90 V CA 2.808 65.123 62.300 0.024 0.000 1.008 90 V CB -2.009 29.828 31.823 0.023 0.000 0.645 90 V HN 0.272 nan 8.190 nan 0.000 0.449 91 T N -2.699 111.878 114.554 0.038 0.000 3.009 91 T HA 0.265 4.626 4.350 0.018 0.000 0.258 91 T C 1.659 176.372 174.700 0.022 0.000 1.063 91 T CA 1.262 63.379 62.100 0.028 0.000 1.139 91 T CB 0.461 69.347 68.868 0.030 0.000 0.890 91 T HN 1.115 nan 8.240 nan 0.000 0.471 92 G N 1.552 110.370 108.800 0.030 0.000 2.175 92 G HA2 -0.014 3.957 3.960 0.018 0.000 0.244 92 G HA3 -0.014 3.957 3.960 0.018 0.000 0.244 92 G C 0.336 175.241 174.900 0.008 0.000 0.982 92 G CA 0.006 45.119 45.100 0.021 0.000 0.641 92 G HN 1.202 nan 8.290 nan 0.000 0.527 93 A N -0.348 122.476 122.820 0.007 0.000 2.531 93 A HA 0.538 4.868 4.320 0.018 0.000 0.236 93 A C 1.156 178.718 177.584 -0.037 0.000 1.062 93 A CA 1.016 53.044 52.037 -0.014 0.000 0.760 93 A CB -0.201 18.791 19.000 -0.013 0.000 0.995 93 A HN 2.031 nan 8.150 nan 0.000 0.501 94 c N -0.348 118.223 118.600 -0.049 0.000 3.108 94 c HA 1.036 5.616 4.570 0.018 0.000 0.321 94 c C -0.004 174.047 174.090 -0.065 0.000 1.357 94 c CA -0.193 56.090 56.329 -0.076 0.000 1.562 94 c CB 1.008 43.495 42.510 -0.038 0.000 2.003 94 c HN 2.009 nan 8.230 nan 0.000 0.460 95 A N 0.189 122.966 122.820 -0.070 0.000 2.589 95 A HA 0.869 5.200 4.320 0.018 0.000 0.296 95 A C -0.387 177.190 177.584 -0.012 0.000 1.062 95 A CA 0.183 52.194 52.037 -0.045 0.000 0.686 95 A CB 0.627 19.548 19.000 -0.132 0.000 1.282 95 A HN 2.568 nan 8.150 nan 0.000 0.404 96 A N 0.302 123.135 122.820 0.021 0.000 2.462 96 A HA 0.655 4.985 4.320 0.018 0.000 0.243 96 A C 0.683 178.138 177.584 -0.215 0.000 1.076 96 A CA 0.730 52.660 52.037 -0.178 0.000 0.773 96 A CB 0.010 18.978 19.000 -0.054 0.000 1.010 96 A HN 2.443 nan 8.150 nan 0.000 0.493 97 G N 0.153 108.781 108.800 -0.287 0.000 2.646 97 G HA2 0.598 4.568 3.960 0.018 0.000 0.291 97 G HA3 0.598 4.568 3.960 0.018 0.000 0.291 97 G C -0.531 174.282 174.900 -0.145 0.000 1.445 97 G CA 0.170 45.169 45.100 -0.168 0.000 0.814 97 G HN 1.401 nan 8.290 nan 0.000 0.495 98 S N -0.859 114.806 115.700 -0.059 0.000 2.747 98 S HA 0.790 5.271 4.470 0.018 0.000 0.300 98 S C -0.161 174.503 174.600 0.106 0.000 1.121 98 S CA -0.851 57.341 58.200 -0.015 0.000 0.995 98 S CB 1.416 64.608 63.200 -0.014 0.000 1.113 98 S HN 0.595 nan 8.310 nan 0.000 0.547 99 L N 1.715 123.007 121.223 0.116 0.000 2.326 99 L HA 0.589 4.939 4.340 0.018 0.000 0.278 99 L C -0.649 176.399 176.870 0.296 0.000 1.092 99 L CA -0.679 54.276 54.840 0.192 0.000 0.810 99 L CB 0.384 42.507 42.059 0.106 0.000 1.153 99 L HN 0.808 nan 8.230 nan 0.000 0.439 100 F N -0.147 119.848 119.950 0.076 0.000 2.578 100 F HA 0.520 5.054 4.527 0.013 0.000 0.311 100 F C -0.404 175.499 175.800 0.172 0.000 1.094 100 F CA -1.301 56.734 58.000 0.058 0.000 0.923 100 F CB 0.836 39.850 39.000 0.024 0.000 1.230 100 F HN 0.329 nan 8.300 nan 0.000 0.450 101 H N 1.470 120.576 119.070 0.060 0.000 2.848 101 H HA 0.487 5.053 4.556 0.017 0.000 0.341 101 H C 0.124 175.432 175.328 -0.033 0.000 1.060 101 H CA -0.234 55.794 56.048 -0.032 0.000 1.444 101 H CB 1.142 30.917 29.762 0.021 0.000 1.446 101 H HN 0.906 nan 8.280 nan 0.000 0.583 102 T N 2.146 116.715 114.554 0.025 0.000 2.681 102 T HA 0.508 4.869 4.350 0.018 0.000 0.296 102 T C -0.934 173.811 174.700 0.076 0.000 1.157 102 T CA -1.046 61.093 62.100 0.065 0.000 1.025 102 T CB 1.121 70.022 68.868 0.054 0.000 1.441 102 T HN 0.469 nan 8.240 nan 0.000 0.504 103 R N 1.516 122.057 120.500 0.068 0.000 2.494 103 R HA 0.484 4.835 4.340 0.018 0.000 0.305 103 R C -1.338 175.019 176.300 0.096 0.000 0.959 103 R CA -0.702 55.430 56.100 0.054 0.000 0.864 103 R CB 0.741 31.019 30.300 -0.035 0.000 1.159 103 R HN 0.572 nan 8.270 nan 0.000 0.446 104 F N 2.497 122.445 119.950 -0.004 0.000 2.334 104 F HA 0.519 5.056 4.527 0.017 0.000 0.367 104 F C -0.519 175.286 175.800 0.008 0.000 1.115 104 F CA -1.679 56.346 58.000 0.041 0.000 1.116 104 F CB 0.833 39.899 39.000 0.109 0.000 1.230 104 F HN 0.632 nan 8.300 nan 0.000 0.484 105 A N 5.351 128.052 122.820 -0.199 0.000 2.309 105 A HA 0.854 5.185 4.320 0.018 0.000 0.290 105 A C -0.318 176.995 177.584 -0.451 0.000 1.206 105 A CA 0.478 52.347 52.037 -0.279 0.000 0.850 105 A CB -0.060 18.873 19.000 -0.110 0.000 1.118 105 A HN 1.302 nan 8.150 nan 0.000 0.523 106 A N 3.056 125.596 122.820 -0.466 0.000 3.742 106 A HA 0.811 5.142 4.320 0.018 0.000 0.282 106 A C -0.767 176.690 177.584 -0.212 0.000 1.117 106 A CA -0.702 51.117 52.037 -0.364 0.000 0.624 106 A CB 0.803 19.474 19.000 -0.549 0.000 1.548 106 A HN 0.692 nan 8.150 nan 0.000 0.723 107 N N -0.156 118.452 118.700 -0.153 0.000 2.262 107 N HA 0.566 5.317 4.740 0.018 0.000 0.295 107 N C -0.654 174.812 175.510 -0.072 0.000 1.161 107 N CA 0.172 53.154 53.050 -0.113 0.000 0.767 107 N CB 2.107 40.517 38.487 -0.128 0.000 1.499 107 N HN 0.896 nan 8.380 nan 0.000 0.476 108 T N -1.749 112.774 114.554 -0.051 0.000 2.754 108 T HA 0.420 4.780 4.350 0.018 0.000 0.286 108 T C 0.318 175.012 174.700 -0.009 0.000 0.997 108 T CA -0.206 61.887 62.100 -0.013 0.000 0.982 108 T CB 1.409 70.276 68.868 -0.003 0.000 1.027 108 T HN 0.352 nan 8.240 nan 0.000 0.529 109 T N -0.285 114.281 114.554 0.019 0.000 2.923 109 T HA 0.385 4.745 4.350 0.018 0.000 0.311 109 T C -0.402 174.321 174.700 0.038 0.000 1.183 109 T CA -0.546 61.574 62.100 0.035 0.000 1.020 109 T CB 1.445 70.354 68.868 0.070 0.000 1.165 109 T HN 0.783 nan 8.240 nan 0.000 0.482 110 D N 1.115 121.536 120.400 0.034 0.000 2.339 110 D HA 0.278 4.929 4.640 0.018 0.000 0.217 110 D C 1.484 177.798 176.300 0.025 0.000 1.050 110 D CA 0.825 54.840 54.000 0.025 0.000 0.856 110 D CB -0.065 40.743 40.800 0.013 0.000 0.922 110 D HN 1.006 nan 8.370 nan 0.000 0.518 111 G N 0.437 109.267 108.800 0.051 0.000 2.259 111 G HA2 -0.288 3.682 3.960 0.018 0.000 0.217 111 G HA3 -0.288 3.682 3.960 0.018 0.000 0.217 111 G C 1.106 176.032 174.900 0.044 0.000 1.001 111 G CA 0.143 45.278 45.100 0.058 0.000 0.627 111 G HN 0.332 nan 8.290 nan 0.000 0.501 112 N N 0.508 119.167 118.700 -0.068 0.000 2.397 112 N HA 0.188 4.939 4.740 0.018 0.000 0.190 112 N C 0.634 175.742 175.510 -0.670 0.000 1.099 112 N CA 1.425 54.268 53.050 -0.346 0.000 0.876 112 N CB 0.707 39.036 38.487 -0.263 0.000 1.143 112 N HN 0.846 nan 8.380 nan 0.000 0.468 113 K N -0.349 119.902 120.400 -0.249 0.000 2.607 113 K HA 0.458 4.789 4.320 0.018 0.000 0.287 113 K C -3.260 173.330 176.600 -0.016 0.000 0.996 113 K CA -1.524 54.660 56.287 -0.172 0.000 0.876 113 K CB 1.670 34.164 32.500 -0.010 0.000 1.496 113 K HN -0.323 nan 8.250 nan 0.000 0.415 114 P HA 0.001 nan 4.420 nan 0.000 0.271 114 P C 0.034 177.094 177.300 -0.399 0.000 1.233 114 P CA -0.423 62.505 63.100 -0.287 0.000 0.764 114 P CB 1.005 32.447 31.700 -0.430 0.000 0.825 115 V N 2.452 122.268 119.914 -0.164 0.000 2.693 115 V HA 0.069 4.199 4.120 0.018 0.000 0.223 115 V C 0.928 176.985 176.094 -0.062 0.000 1.131 115 V CA 1.125 63.397 62.300 -0.047 0.000 1.177 115 V CB -0.514 31.315 31.823 0.010 0.000 0.852 115 V HN 0.482 nan 8.190 nan 0.000 0.507 116 S N -0.517 115.155 115.700 -0.048 0.000 2.566 116 S HA 0.498 4.979 4.470 0.018 0.000 0.298 116 S C -0.720 173.843 174.600 -0.061 0.000 1.083 116 S CA -0.724 57.454 58.200 -0.037 0.000 0.978 116 S CB 1.891 65.084 63.200 -0.011 0.000 1.073 116 S HN 0.439 nan 8.310 nan 0.000 0.491 117 E N 0.369 120.535 120.200 -0.057 0.000 2.404 117 E HA 0.445 4.806 4.350 0.018 0.000 0.261 117 E C -0.925 175.635 176.600 -0.067 0.000 1.074 117 E CA -0.288 56.069 56.400 -0.071 0.000 0.917 117 E CB 0.919 30.583 29.700 -0.060 0.000 0.965 117 E HN 0.259 nan 8.360 nan 0.000 0.433 118 V N 2.119 121.978 119.914 -0.091 0.000 3.000 118 V HA 0.217 4.347 4.120 0.018 0.000 0.300 118 V C -1.767 174.255 176.094 -0.119 0.000 1.251 118 V CA -0.698 61.550 62.300 -0.086 0.000 0.972 118 V CB 2.386 34.164 31.823 -0.076 0.000 1.065 118 V HN 0.683 nan 8.190 nan 0.000 0.431 119 N N 3.414 122.063 118.700 -0.085 0.000 2.392 119 N HA 0.670 5.420 4.740 0.018 0.000 0.283 119 N C -1.095 174.388 175.510 -0.044 0.000 1.003 119 N CA -0.401 52.600 53.050 -0.081 0.000 0.892 119 N CB 2.186 40.639 38.487 -0.056 0.000 1.193 119 N HN 0.457 nan 8.380 nan 0.000 0.487 120 V N 2.533 122.434 119.914 -0.020 0.000 2.394 120 V HA 0.354 4.485 4.120 0.018 0.000 0.282 120 V C 0.449 176.579 176.094 0.060 0.000 1.031 120 V CA -0.767 61.554 62.300 0.034 0.000 0.881 120 V CB 1.061 32.938 31.823 0.090 0.000 0.982 120 V HN 0.599 nan 8.190 nan 0.000 0.451 121 R N 3.247 123.763 120.500 0.025 0.000 2.404 121 R HA 0.396 4.747 4.340 0.018 0.000 0.315 121 R C -0.221 176.082 176.300 0.005 0.000 1.032 121 R CA 0.054 56.160 56.100 0.011 0.000 0.992 121 R CB 0.564 30.847 30.300 -0.029 0.000 0.959 121 R HN 0.710 nan 8.270 nan 0.000 0.428 122 V N 0.953 120.878 119.914 0.017 0.000 3.102 122 V HA 0.594 4.724 4.120 0.018 0.000 0.312 122 V C -0.673 175.384 176.094 -0.062 0.000 1.135 122 V CA -1.240 61.047 62.300 -0.022 0.000 1.022 122 V CB 2.090 33.909 31.823 -0.007 0.000 1.056 122 V HN 0.537 nan 8.190 nan 0.000 0.436 123 L N 2.524 123.695 121.223 -0.088 0.000 2.296 123 L HA 0.904 5.254 4.340 0.018 0.000 0.286 123 L C 0.255 177.030 176.870 -0.158 0.000 1.023 123 L CA -0.347 54.433 54.840 -0.100 0.000 0.812 123 L CB 1.445 43.479 42.059 -0.041 0.000 1.223 123 L HN 1.078 nan 8.230 nan 0.000 0.421 124 A N 2.656 125.296 122.820 -0.299 0.000 2.423 124 A HA 0.920 5.251 4.320 0.018 0.000 0.304 124 A C -0.789 176.774 177.584 -0.036 0.000 1.104 124 A CA -0.556 51.337 52.037 -0.241 0.000 0.757 124 A CB 1.754 20.512 19.000 -0.403 0.000 1.313 124 A HN 0.707 nan 8.150 nan 0.000 0.423 125 A N -0.005 122.925 122.820 0.184 0.000 2.306 125 A HA 0.545 4.876 4.320 0.018 0.000 0.314 125 A C 0.167 178.043 177.584 0.488 0.000 1.164 125 A CA -0.315 51.891 52.037 0.281 0.000 0.822 125 A CB 0.213 19.282 19.000 0.114 0.000 1.130 125 A HN 1.193 nan 8.150 nan 0.000 0.496 126 c N 1.875 120.729 118.600 0.425 0.000 2.657 126 c HA 0.527 5.107 4.570 0.018 0.000 0.420 126 c C 0.921 175.051 174.090 0.066 0.000 1.323 126 c CA 0.897 57.331 56.329 0.175 0.000 1.894 126 c CB -0.712 41.752 42.510 -0.076 0.000 2.681 126 c HN 1.028 nan 8.230 nan 0.000 0.613 127 A N 6.897 129.754 122.820 0.062 0.000 2.435 127 A HA 0.871 5.201 4.320 0.018 0.000 0.304 127 A C -2.623 174.942 177.584 -0.032 0.000 1.064 127 A CA -1.141 50.844 52.037 -0.087 0.000 0.727 127 A CB 1.305 20.135 19.000 -0.283 0.000 1.284 127 A HN 0.716 nan 8.150 nan 0.000 0.415 128 P HA 0.087 nan 4.420 nan 0.000 0.271 128 P C 0.990 178.294 177.300 0.007 0.000 1.218 128 P CA 0.255 63.335 63.100 -0.033 0.000 0.780 128 P CB 1.329 32.999 31.700 -0.050 0.000 0.901 129 S N 2.846 118.564 115.700 0.030 0.000 2.440 129 S HA -0.222 4.259 4.470 0.018 0.000 0.240 129 S C 1.509 176.140 174.600 0.051 0.000 1.014 129 S CA 1.524 59.758 58.200 0.057 0.000 0.980 129 S CB -0.919 62.307 63.200 0.043 0.000 0.775 129 S HN 0.642 nan 8.310 nan 0.000 0.499 130 K N 0.340 120.753 120.400 0.021 0.000 2.442 130 K HA 0.128 4.458 4.320 0.018 0.000 0.198 130 K C 1.942 178.556 176.600 0.023 0.000 1.042 130 K CA 0.895 57.191 56.287 0.017 0.000 0.958 130 K CB -0.306 32.193 32.500 -0.001 0.000 0.766 130 K HN 0.396 nan 8.250 nan 0.000 0.474 131 L N 0.986 122.223 121.223 0.024 0.000 2.446 131 L HA 0.106 4.456 4.340 0.018 0.000 0.219 131 L C 1.678 178.665 176.870 0.194 0.000 1.116 131 L CA 0.427 55.278 54.840 0.018 0.000 0.844 131 L CB -0.036 41.904 42.059 -0.198 0.000 0.970 131 L HN 0.313 nan 8.230 nan 0.000 0.457 132 L N 0.354 121.698 121.223 0.203 0.000 2.633 132 L HA 0.002 4.353 4.340 0.018 0.000 0.235 132 L C 1.316 178.257 176.870 0.117 0.000 1.163 132 L CA -0.311 54.644 54.840 0.192 0.000 0.859 132 L CB -0.649 41.493 42.059 0.138 0.000 0.973 132 L HN 0.165 nan 8.230 nan 0.000 0.451 133 A N -0.172 122.704 122.820 0.094 0.000 2.580 133 A HA 0.057 4.388 4.320 0.018 0.000 0.244 133 A C 1.335 178.954 177.584 0.058 0.000 1.045 133 A CA 1.049 53.123 52.037 0.062 0.000 0.761 133 A CB 0.028 19.056 19.000 0.047 0.000 0.962 133 A HN 0.396 nan 8.150 nan 0.000 0.512 134 S N 0.448 116.172 115.700 0.040 0.000 2.931 134 S HA -0.137 4.344 4.470 0.018 0.000 0.271 134 S C 0.222 174.834 174.600 0.020 0.000 1.309 134 S CA 1.168 59.384 58.200 0.027 0.000 1.181 134 S CB -2.216 61.001 63.200 0.029 0.000 1.435 134 S HN 0.763 nan 8.310 nan 0.000 0.670 135 L N 1.281 122.519 121.223 0.025 0.000 2.431 135 L HA 0.522 4.872 4.340 0.018 0.000 0.260 135 L C -1.923 174.942 176.870 -0.009 0.000 1.098 135 L CA -2.437 52.403 54.840 0.001 0.000 0.800 135 L CB 0.067 42.125 42.059 -0.001 0.000 1.210 135 L HN 0.038 nan 8.230 nan 0.000 0.465 136 P HA 0.122 nan 4.420 nan 0.000 0.271 136 P C -0.890 176.404 177.300 -0.010 0.000 1.216 136 P CA -0.345 62.741 63.100 -0.024 0.000 0.776 136 P CB 0.371 32.047 31.700 -0.040 0.000 0.881 137 R N 2.060 122.560 120.500 -0.000 0.000 2.538 137 R HA 0.143 4.493 4.340 0.018 0.000 0.273 137 R C 1.451 177.757 176.300 0.010 0.000 0.967 137 R CA 1.448 57.553 56.100 0.009 0.000 1.101 137 R CB -0.752 29.555 30.300 0.012 0.000 0.908 137 R HN 0.925 nan 8.270 nan 0.000 0.411 138 G N 1.612 110.423 108.800 0.019 0.000 2.217 138 G HA2 -0.290 3.680 3.960 0.018 0.000 0.246 138 G HA3 -0.290 3.680 3.960 0.018 0.000 0.246 138 G C 0.042 174.955 174.900 0.021 0.000 0.990 138 G CA 0.174 45.290 45.100 0.026 0.000 0.627 138 G HN 0.562 nan 8.290 nan 0.000 0.522 139 S N 0.714 116.413 115.700 -0.001 0.000 2.545 139 S HA 0.512 4.993 4.470 0.018 0.000 0.275 139 S C 1.277 175.863 174.600 -0.024 0.000 1.299 139 S CA 0.525 58.704 58.200 -0.035 0.000 1.048 139 S CB 1.463 64.617 63.200 -0.077 0.000 0.938 139 S HN 0.926 nan 8.310 nan 0.000 0.496 140 T N -0.421 114.110 114.554 -0.038 0.000 3.092 140 T HA 0.563 4.924 4.350 0.018 0.000 0.258 140 T C 0.738 175.383 174.700 -0.091 0.000 1.031 140 T CA 0.175 62.279 62.100 0.006 0.000 0.925 140 T CB 0.084 69.011 68.868 0.098 0.000 1.036 140 T HN 0.804 nan 8.240 nan 0.000 0.544 141 G N 0.367 108.953 108.800 -0.356 0.000 2.452 141 G HA2 0.435 4.406 3.960 0.018 0.000 0.224 141 G HA3 0.435 4.406 3.960 0.018 0.000 0.224 141 G C -2.119 172.127 174.900 -1.090 0.000 1.208 141 G CA -0.154 44.376 45.100 -0.951 0.000 0.946 141 G HN 0.440 nan 8.290 nan 0.000 0.481 142 V N 0.531 119.610 119.914 -1.392 0.000 2.733 142 V HA 0.706 4.836 4.120 0.018 0.000 0.306 142 V C 0.116 175.771 176.094 -0.732 0.000 1.084 142 V CA -0.125 61.580 62.300 -0.992 0.000 0.905 142 V CB 1.530 32.715 31.823 -1.063 0.000 1.010 142 V HN 1.750 nan 8.190 nan 0.000 0.424 143 A N 3.397 125.895 122.820 -0.537 0.000 2.478 143 A HA 0.680 5.011 4.320 0.018 0.000 0.327 143 A C 0.734 178.105 177.584 -0.354 0.000 1.431 143 A CA 0.118 51.865 52.037 -0.484 0.000 1.014 143 A CB -0.004 nan 19.000 nan 0.000 1.143 143 A HN 1.172 nan 8.150 nan 0.000 0.532 144 G N 1.158 109.780 108.800 -0.297 0.000 2.365 144 G HA2 0.415 4.386 3.960 0.018 0.000 0.249 144 G HA3 0.415 4.386 3.960 0.018 0.000 0.249 144 G C 0.444 175.187 174.900 -0.262 0.000 1.288 144 G CA -0.357 44.618 45.100 -0.208 0.000 0.887 144 G HN 0.729 nan 8.290 nan 0.000 0.524 145 L N 1.737 122.801 121.223 -0.265 0.000 2.731 145 L HA 0.302 4.653 4.340 0.018 0.000 0.240 145 L C 1.683 178.427 176.870 -0.210 0.000 1.120 145 L CA -0.160 54.419 54.840 -0.434 0.000 0.913 145 L CB 0.056 41.695 42.059 -0.699 0.000 1.213 145 L HN 0.556 nan 8.230 nan 0.000 0.515 146 A N 0.707 123.475 122.820 -0.087 0.000 2.371 146 A HA 0.562 4.892 4.320 0.018 0.000 0.257 146 A C 0.636 178.187 177.584 -0.054 0.000 1.089 146 A CA 0.126 52.115 52.037 -0.081 0.000 0.794 146 A CB 0.244 19.124 19.000 -0.201 0.000 1.029 146 A HN 0.195 nan 8.150 nan 0.000 0.488 147 G N 0.408 109.187 108.800 -0.034 0.000 2.403 147 G HA2 0.514 4.485 3.960 0.018 0.000 0.259 147 G HA3 0.514 4.485 3.960 0.018 0.000 0.259 147 G C 0.343 175.268 174.900 0.041 0.000 1.244 147 G CA 0.698 45.847 45.100 0.082 0.000 0.849 147 G HN 2.019 nan 8.290 nan 0.000 0.532 148 S N 0.584 116.321 115.700 0.061 0.000 3.382 148 S HA 0.588 5.069 4.470 0.018 0.000 0.290 148 S C 0.964 175.600 174.600 0.061 0.000 1.223 148 S CA 0.561 58.801 58.200 0.068 0.000 1.487 148 S CB 0.374 63.610 63.200 0.060 0.000 1.515 148 S HN 1.281 nan 8.310 nan 0.000 0.379 149 G N 0.513 109.348 108.800 0.057 0.000 2.765 149 G HA2 0.335 4.306 3.960 0.018 0.000 0.218 149 G HA3 0.335 4.306 3.960 0.018 0.000 0.218 149 G C 0.971 175.874 174.900 0.006 0.000 1.271 149 G CA 0.220 45.341 45.100 0.034 0.000 0.865 149 G HN 0.583 nan 8.290 nan 0.000 0.604 150 L N 1.596 122.823 121.223 0.005 0.000 2.591 150 L HA 0.339 4.690 4.340 0.018 0.000 0.228 150 L C 1.679 178.508 176.870 -0.068 0.000 1.133 150 L CA -0.312 54.513 54.840 -0.025 0.000 0.880 150 L CB -0.279 41.776 42.059 -0.006 0.000 1.033 150 L HN 0.245 nan 8.230 nan 0.000 0.450 151 A N 0.123 122.900 122.820 -0.071 0.000 2.466 151 A HA 0.003 4.333 4.320 0.018 0.000 0.238 151 A C 1.104 178.563 177.584 -0.208 0.000 1.074 151 A CA -0.213 51.740 52.037 -0.140 0.000 0.774 151 A CB 0.391 19.317 19.000 -0.124 0.000 1.015 151 A HN 0.163 nan 8.150 nan 0.000 0.498 152 L N 2.224 123.248 121.223 -0.332 0.000 2.046 152 L HA -0.022 4.329 4.340 0.018 0.000 0.208 152 L C -0.812 175.796 176.870 -0.438 0.000 1.077 152 L CA 2.439 56.993 54.840 -0.477 0.000 0.747 152 L CB -1.344 40.276 42.059 -0.731 0.000 0.896 152 L HN 0.534 nan 8.230 nan 0.000 0.432 153 P HA -0.103 nan 4.420 nan 0.000 0.215 153 P C 1.907 179.212 177.300 0.008 0.000 1.157 153 P CA 1.964 65.036 63.100 -0.046 0.000 0.863 153 P CB -0.192 31.545 31.700 0.061 0.000 0.787 154 S N -0.106 115.589 115.700 -0.009 0.000 2.368 154 S HA -0.239 4.242 4.470 0.018 0.000 0.225 154 S C 2.023 176.618 174.600 -0.008 0.000 1.030 154 S CA 1.117 59.329 58.200 0.020 0.000 0.999 154 S CB -1.476 61.737 63.200 0.022 0.000 0.844 154 S HN 0.238 nan 8.310 nan 0.000 0.459 155 Q N 0.558 120.323 119.800 -0.058 0.000 2.167 155 Q HA 0.018 4.369 4.340 0.018 0.000 0.202 155 Q C 2.393 178.370 176.000 -0.038 0.000 0.970 155 Q CA 1.282 57.051 55.803 -0.056 0.000 0.855 155 Q CB -0.474 28.210 28.738 -0.091 0.000 0.911 155 Q HN 0.477 nan 8.270 nan 0.000 0.438 156 V N 1.182 121.064 119.914 -0.054 0.000 2.358 156 V HA -0.268 3.862 4.120 0.018 0.000 0.246 156 V C 2.344 178.468 176.094 0.051 0.000 1.047 156 V CA 1.706 64.011 62.300 0.007 0.000 1.035 156 V CB -0.955 30.867 31.823 -0.001 0.000 0.658 156 V HN 0.374 nan 8.190 nan 0.000 0.452 157 A N 0.872 123.730 122.820 0.064 0.000 1.859 157 A HA -0.286 4.045 4.320 0.018 0.000 0.217 157 A C 2.561 180.176 177.584 0.051 0.000 1.198 157 A CA 2.995 55.079 52.037 0.078 0.000 0.629 157 A CB -0.992 18.060 19.000 0.088 0.000 0.830 157 A HN 0.699 nan 8.150 nan 0.000 0.446 158 S N -0.578 115.142 115.700 0.033 0.000 2.436 158 S HA 0.265 4.745 4.470 0.018 0.000 0.228 158 S C 2.012 176.620 174.600 0.013 0.000 1.014 158 S CA 1.087 59.300 58.200 0.022 0.000 0.950 158 S CB -0.433 62.775 63.200 0.014 0.000 0.784 158 S HN 0.919 nan 8.310 nan 0.000 0.504 159 A N 1.111 123.937 122.820 0.010 0.000 1.969 159 A HA 0.055 4.386 4.320 0.018 0.000 0.218 159 A C 2.235 179.829 177.584 0.016 0.000 1.169 159 A CA 1.074 53.114 52.037 0.005 0.000 0.635 159 A CB -0.339 18.662 19.000 0.003 0.000 0.810 159 A HN 0.522 nan 8.150 nan 0.000 0.445 160 Q N -1.080 118.738 119.800 0.030 0.000 2.247 160 Q HA 0.112 4.463 4.340 0.018 0.000 0.211 160 Q C -0.742 175.280 176.000 0.037 0.000 0.861 160 Q CA 0.101 55.925 55.803 0.035 0.000 0.949 160 Q CB 0.441 29.211 28.738 0.052 0.000 1.115 160 Q HN 0.712 nan 8.270 nan 0.000 0.507 161 K N 0.179 120.600 120.400 0.036 0.000 3.419 161 K HA -0.159 4.172 4.320 0.018 0.000 0.272 161 K C -0.270 176.358 176.600 0.047 0.000 0.973 161 K CA 0.556 56.865 56.287 0.037 0.000 0.749 161 K CB -2.194 30.323 32.500 0.028 0.000 1.403 161 K HN 0.189 nan 8.250 nan 0.000 0.456 162 V N -4.144 115.807 119.914 0.061 0.000 3.141 162 V HA 0.740 4.871 4.120 0.018 0.000 0.312 162 V C -2.511 173.634 176.094 0.085 0.000 1.157 162 V CA -2.831 59.514 62.300 0.074 0.000 1.041 162 V CB 1.942 33.821 31.823 0.092 0.000 1.071 162 V HN -0.087 nan 8.190 nan 0.000 0.441 163 P HA 0.101 nan 4.420 nan 0.000 0.266 163 P C -0.719 176.662 177.300 0.135 0.000 1.193 163 P CA 0.390 63.551 63.100 0.102 0.000 0.770 163 P CB 0.084 31.842 31.700 0.097 0.000 0.836 164 N N 3.134 121.915 118.700 0.135 0.000 2.555 164 N HA 0.150 4.901 4.740 0.018 0.000 0.244 164 N C -0.687 174.952 175.510 0.215 0.000 1.114 164 N CA -0.045 53.106 53.050 0.168 0.000 0.963 164 N CB -0.580 37.990 38.487 0.138 0.000 1.276 164 N HN 0.329 nan 8.380 nan 0.000 0.510 165 K N 2.474 123.038 120.400 0.274 0.000 2.583 165 K HA 0.315 4.645 4.320 0.018 0.000 0.260 165 K C -1.718 175.110 176.600 0.380 0.000 0.931 165 K CA -0.817 55.633 56.287 0.272 0.000 0.849 165 K CB 0.574 33.173 32.500 0.165 0.000 1.347 165 K HN 0.177 nan 8.250 nan 0.000 0.425 166 F N 1.473 121.519 119.950 0.161 0.000 2.620 166 F HA 0.765 5.303 4.527 0.019 0.000 0.320 166 F C -1.898 173.952 175.800 0.083 0.000 1.069 166 F CA -1.310 56.733 58.000 0.073 0.000 0.953 166 F CB 1.600 40.638 39.000 0.062 0.000 1.322 166 F HN 0.399 nan 8.300 nan 0.000 0.479 167 L N 3.355 124.589 121.223 0.018 0.000 2.381 167 L HA 0.656 5.007 4.340 0.018 0.000 0.274 167 L C -1.819 175.050 176.870 -0.002 0.000 0.988 167 L CA -0.591 54.241 54.840 -0.012 0.000 0.824 167 L CB 1.800 43.854 42.059 -0.008 0.000 1.263 167 L HN 0.761 nan 8.230 nan 0.000 0.410 168 L N 4.697 125.969 121.223 0.083 0.000 2.346 168 L HA 0.547 4.897 4.340 0.018 0.000 0.274 168 L C -1.009 175.898 176.870 0.060 0.000 1.007 168 L CA -0.678 54.203 54.840 0.067 0.000 0.818 168 L CB 2.054 44.196 42.059 0.138 0.000 1.284 168 L HN 0.660 nan 8.230 nan 0.000 0.424 169 c N 4.937 123.558 118.600 0.036 0.000 2.978 169 c HA 0.420 5.000 4.570 0.018 0.000 0.274 169 c C -0.009 174.090 174.090 0.015 0.000 1.087 169 c CA -0.624 55.734 56.329 0.048 0.000 1.453 169 c CB -0.522 42.082 42.510 0.157 0.000 1.838 169 c HN 0.651 nan 8.230 nan 0.000 0.470 170 L N 6.719 127.915 121.223 -0.046 0.000 2.416 170 L HA 0.361 4.712 4.340 0.018 0.000 0.272 170 L C -1.815 175.067 176.870 0.020 0.000 1.161 170 L CA -0.985 53.788 54.840 -0.112 0.000 0.845 170 L CB 0.700 42.516 42.059 -0.405 0.000 1.119 170 L HN 0.410 nan 8.230 nan 0.000 0.464 171 P HA 0.173 nan 4.420 nan 0.000 0.287 171 P C 0.354 177.761 177.300 0.179 0.000 1.270 171 P CA -0.629 62.553 63.100 0.137 0.000 0.844 171 P CB 1.196 32.986 31.700 0.148 0.000 1.068 172 T N -1.324 113.302 114.554 0.120 0.000 2.942 172 T HA 0.269 4.629 4.350 0.018 0.000 0.265 172 T C 0.886 175.643 174.700 0.095 0.000 1.062 172 T CA 0.854 63.019 62.100 0.108 0.000 1.139 172 T CB -0.694 68.212 68.868 0.063 0.000 0.883 172 T HN 0.673 nan 8.240 nan 0.000 0.468 173 G N -1.385 107.471 108.800 0.092 0.000 2.547 173 G HA2 0.569 4.539 3.960 0.018 0.000 0.291 173 G HA3 0.569 4.539 3.960 0.018 0.000 0.291 173 G C -0.120 174.833 174.900 0.089 0.000 1.471 173 G CA -0.097 45.050 45.100 0.079 0.000 0.798 173 G HN 1.066 nan 8.290 nan 0.000 0.504 174 G N -0.037 108.814 108.800 0.084 0.000 2.860 174 G HA2 0.134 4.105 3.960 0.018 0.000 0.553 174 G HA3 0.134 4.105 3.960 0.018 0.000 0.553 174 G C -2.609 172.356 174.900 0.109 0.000 1.439 174 G CA -0.121 45.035 45.100 0.094 0.000 0.879 174 G HN 0.931 nan 8.290 nan 0.000 0.545 175 P HA 0.436 nan 4.420 nan 0.000 0.282 175 P C 0.825 178.204 177.300 0.130 0.000 1.274 175 P CA 0.855 64.023 63.100 0.113 0.000 0.770 175 P CB 0.980 32.745 31.700 0.107 0.000 0.867 176 G N 2.358 111.225 108.800 0.113 0.000 2.574 176 G HA2 0.527 4.498 3.960 0.018 0.000 0.248 176 G HA3 0.527 4.498 3.960 0.018 0.000 0.248 176 G C -0.963 173.936 174.900 -0.003 0.000 1.422 176 G CA -0.519 44.643 45.100 0.103 0.000 1.051 176 G HN 0.375 nan 8.290 nan 0.000 0.560 177 V N -0.386 119.500 119.914 -0.047 0.000 2.760 177 V HA 0.701 4.832 4.120 0.018 0.000 0.309 177 V C -0.288 175.708 176.094 -0.162 0.000 1.077 177 V CA -0.611 61.557 62.300 -0.219 0.000 0.910 177 V CB 1.476 33.072 31.823 -0.378 0.000 1.008 177 V HN 1.143 nan 8.190 nan 0.000 0.424 178 A N 5.748 128.442 122.820 -0.210 0.000 2.332 178 A HA 0.901 5.232 4.320 0.018 0.000 0.300 178 A C -0.992 176.336 177.584 -0.425 0.000 1.153 178 A CA -0.381 51.470 52.037 -0.310 0.000 0.764 178 A CB 0.795 19.643 19.000 -0.253 0.000 1.174 178 A HN 0.757 nan 8.150 nan 0.000 0.467 179 I N 2.376 122.678 120.570 -0.446 0.000 2.406 179 I HA 0.408 4.589 4.170 0.018 0.000 0.290 179 I C -1.335 174.563 176.117 -0.364 0.000 0.999 179 I CA -0.387 60.727 61.300 -0.309 0.000 1.124 179 I CB 1.619 39.542 38.000 -0.128 0.000 1.289 179 I HN 0.561 nan 8.210 nan 0.000 0.441 180 F N 4.177 124.216 119.950 0.148 0.000 2.402 180 F HA 0.595 5.131 4.527 0.015 0.000 0.355 180 F C 0.993 176.875 175.800 0.137 0.000 1.123 180 F CA -0.637 57.465 58.000 0.170 0.000 1.021 180 F CB 1.617 40.707 39.000 0.149 0.000 1.160 180 F HN 0.670 nan 8.300 nan 0.000 0.451 181 G N 1.050 110.018 108.800 0.280 0.000 2.198 181 G HA2 0.337 4.308 3.960 0.018 0.000 0.156 181 G HA3 0.337 4.308 3.960 0.018 0.000 0.156 181 G C 0.404 175.387 174.900 0.139 0.000 1.012 181 G CA -0.166 45.053 45.100 0.198 0.000 0.692 181 G HN 1.568 nan 8.290 nan 0.000 0.492 182 G N -0.692 108.185 108.800 0.127 0.000 2.475 182 G HA2 0.498 4.469 3.960 0.018 0.000 0.223 182 G HA3 0.498 4.469 3.960 0.018 0.000 0.223 182 G C 1.148 176.096 174.900 0.079 0.000 1.201 182 G CA 1.413 46.571 45.100 0.097 0.000 0.962 182 G HN 2.684 nan 8.290 nan 0.000 0.586 183 G N -1.033 107.807 108.800 0.067 0.000 2.728 183 G HA2 0.359 4.329 3.960 0.018 0.000 0.294 183 G HA3 0.359 4.329 3.960 0.018 0.000 0.294 183 G C -2.043 172.889 174.900 0.053 0.000 1.342 183 G CA 0.482 45.616 45.100 0.056 0.000 0.866 183 G HN 1.493 nan 8.290 nan 0.000 0.534 184 P HA 0.403 nan 4.420 nan 0.000 0.268 184 P C 0.477 177.810 177.300 0.055 0.000 1.208 184 P CA -0.245 62.881 63.100 0.042 0.000 0.777 184 P CB 0.287 32.003 31.700 0.025 0.000 0.875 185 L N 4.083 125.345 121.223 0.064 0.000 2.417 185 L HA 0.288 4.638 4.340 0.018 0.000 0.268 185 L C -1.722 175.203 176.870 0.092 0.000 1.158 185 L CA -1.834 53.060 54.840 0.089 0.000 0.819 185 L CB -0.053 42.064 42.059 0.097 0.000 1.112 185 L HN 0.311 nan 8.230 nan 0.000 0.458 186 P HA -0.060 nan 4.420 nan 0.000 0.274 186 P C -0.645 176.797 177.300 0.237 0.000 1.256 186 P CA -0.296 62.847 63.100 0.070 0.000 0.795 186 P CB 0.376 32.092 31.700 0.028 0.000 1.038 187 W N -1.768 119.546 121.300 0.023 0.000 6.111 187 W HA -0.103 4.566 4.660 0.015 0.000 0.409 187 W C -1.514 174.910 176.519 -0.159 0.000 1.586 187 W CA 0.087 57.379 57.345 -0.087 0.000 1.027 187 W CB -2.312 27.195 29.460 0.078 0.000 2.784 187 W HN 0.454 nan 8.180 nan 0.000 1.485 188 P HA -0.277 nan 4.420 nan 0.000 0.219 188 P C 1.921 179.181 177.300 -0.068 0.000 1.146 188 P CA 2.281 65.373 63.100 -0.013 0.000 0.808 188 P CB 0.013 31.692 31.700 -0.036 0.000 0.779 189 Q N -0.753 118.924 119.800 -0.204 0.000 2.234 189 Q HA -0.157 4.193 4.340 0.018 0.000 0.206 189 Q C 1.311 177.222 176.000 -0.149 0.000 0.980 189 Q CA 1.573 57.208 55.803 -0.280 0.000 0.869 189 Q CB -0.972 27.463 28.738 -0.504 0.000 0.912 189 Q HN 0.251 nan 8.270 nan 0.000 0.436 190 F N 1.203 121.180 119.950 0.045 0.000 2.553 190 F HA 0.135 4.673 4.527 0.017 0.000 0.282 190 F C 2.391 178.158 175.800 -0.056 0.000 1.089 190 F CA 1.024 59.004 58.000 -0.033 0.000 1.411 190 F CB -0.745 38.196 39.000 -0.098 0.000 1.125 190 F HN 0.174 nan 8.300 nan 0.000 0.610 191 T N -2.457 112.188 114.554 0.152 0.000 3.129 191 T HA -0.016 4.345 4.350 0.018 0.000 0.251 191 T C 1.483 176.197 174.700 0.024 0.000 1.117 191 T CA 0.376 62.513 62.100 0.061 0.000 1.034 191 T CB -0.290 68.636 68.868 0.096 0.000 0.968 191 T HN 0.248 nan 8.240 nan 0.000 0.526 192 Q N 1.672 121.491 119.800 0.031 0.000 2.297 192 Q HA -0.073 4.278 4.340 0.018 0.000 0.208 192 Q C 1.939 177.941 176.000 0.003 0.000 0.981 192 Q CA 1.560 57.376 55.803 0.021 0.000 0.876 192 Q CB -0.133 28.615 28.738 0.017 0.000 0.921 192 Q HN 0.786 nan 8.270 nan 0.000 0.446 193 S N -0.965 114.721 115.700 -0.024 0.000 2.582 193 S HA 0.186 4.667 4.470 0.018 0.000 0.234 193 S C 0.401 174.911 174.600 -0.151 0.000 0.961 193 S CA -0.509 57.652 58.200 -0.065 0.000 0.953 193 S CB -0.124 63.037 63.200 -0.064 0.000 0.800 193 S HN 0.232 nan 8.310 nan 0.000 0.471 194 M N 3.459 122.952 119.600 -0.178 0.000 2.260 194 M HA 0.070 4.561 4.480 0.018 0.000 0.348 194 M C -0.766 175.270 176.300 -0.439 0.000 1.342 194 M CA 0.455 55.534 55.300 -0.368 0.000 1.040 194 M CB 0.320 32.680 32.600 -0.400 0.000 1.810 194 M HN 0.274 nan 8.290 nan 0.000 0.453 195 D N 4.065 124.060 120.400 -0.676 0.000 2.387 195 D HA 0.296 4.946 4.640 0.018 0.000 0.251 195 D C -1.391 174.510 176.300 -0.663 0.000 1.141 195 D CA 0.084 53.723 54.000 -0.601 0.000 0.987 195 D CB 0.633 41.011 40.800 -0.704 0.000 1.116 195 D HN 0.599 nan 8.370 nan 0.000 0.491 196 Y N -1.049 119.166 120.300 -0.143 0.000 2.470 196 Y HA 0.352 4.913 4.550 0.018 0.000 0.341 196 Y C 0.038 176.043 175.900 0.174 0.000 1.021 196 Y CA -0.700 57.425 58.100 0.041 0.000 1.025 196 Y CB 2.759 41.221 38.460 0.003 0.000 1.266 196 Y HN 0.179 nan 8.280 nan 0.000 0.448 197 T N 4.949 119.740 114.554 0.396 0.000 2.886 197 T HA 0.488 4.849 4.350 0.018 0.000 0.292 197 T C -2.924 171.891 174.700 0.192 0.000 1.012 197 T CA -2.319 59.945 62.100 0.274 0.000 0.982 197 T CB 1.267 70.290 68.868 0.258 0.000 1.018 197 T HN 0.170 nan 8.240 nan 0.000 0.451 198 P HA 0.161 nan 4.420 nan 0.000 0.267 198 P C -0.659 176.711 177.300 0.115 0.000 1.200 198 P CA -0.088 63.079 63.100 0.112 0.000 0.772 198 P CB 0.341 32.093 31.700 0.086 0.000 0.855 199 L N 2.879 124.178 121.223 0.127 0.000 2.315 199 L HA 0.188 4.539 4.340 0.018 0.000 0.283 199 L C 0.001 176.957 176.870 0.144 0.000 1.089 199 L CA -0.582 54.354 54.840 0.159 0.000 0.833 199 L CB 0.560 42.743 42.059 0.206 0.000 1.170 199 L HN 0.091 nan 8.230 nan 0.000 0.442 200 V N 3.540 123.547 119.914 0.154 0.000 2.432 200 V HA 0.338 4.468 4.120 0.018 0.000 0.275 200 V C 0.751 176.906 176.094 0.102 0.000 1.043 200 V CA -0.741 61.622 62.300 0.105 0.000 0.925 200 V CB 1.332 33.201 31.823 0.077 0.000 0.985 200 V HN 0.859 nan 8.190 nan 0.000 0.466 201 A N 6.288 129.138 122.820 0.051 0.000 2.492 201 A HA 0.427 4.757 4.320 0.018 0.000 0.254 201 A C 0.233 177.772 177.584 -0.075 0.000 1.091 201 A CA -0.124 51.922 52.037 0.015 0.000 0.768 201 A CB -0.068 18.942 19.000 0.016 0.000 1.028 201 A HN 0.667 nan 8.150 nan 0.000 0.498 202 K N 1.945 122.258 120.400 -0.146 0.000 2.156 202 K HA 0.487 4.817 4.320 0.018 0.000 0.254 202 K C 0.594 177.117 176.600 -0.128 0.000 0.950 202 K CA -0.233 55.908 56.287 -0.243 0.000 0.849 202 K CB 1.566 33.733 32.500 -0.554 0.000 1.100 202 K HN 0.787 nan 8.250 nan 0.000 0.434 203 G N -0.455 108.285 108.800 -0.100 0.000 2.414 203 G HA2 0.287 4.258 3.960 0.018 0.000 0.236 203 G HA3 0.287 4.258 3.960 0.018 0.000 0.236 203 G C 0.746 175.628 174.900 -0.030 0.000 1.293 203 G CA 0.423 45.498 45.100 -0.042 0.000 0.869 203 G HN 0.732 nan 8.290 nan 0.000 0.556 204 G N -0.596 108.226 108.800 0.037 0.000 2.390 204 G HA2 0.005 3.976 3.960 0.018 0.000 0.299 204 G HA3 0.005 3.976 3.960 0.018 0.000 0.299 204 G C 0.378 175.199 174.900 -0.133 0.000 1.002 204 G CA 1.022 46.185 45.100 0.106 0.000 0.979 204 G HN 1.659 nan 8.290 nan 0.000 0.513 205 S N -0.826 114.663 115.700 -0.351 0.000 2.599 205 S HA 0.587 5.067 4.470 0.018 0.000 0.269 205 S C -0.803 173.587 174.600 -0.349 0.000 1.135 205 S CA -0.201 57.807 58.200 -0.321 0.000 1.027 205 S CB 1.373 64.538 63.200 -0.058 0.000 1.129 205 S HN -0.036 nan 8.310 nan 0.000 0.458 206 P HA -0.082 nan 4.420 nan 0.000 0.218 206 P C 0.789 177.937 177.300 -0.254 0.000 1.154 206 P CA 1.556 64.452 63.100 -0.339 0.000 0.872 206 P CB -0.012 31.525 31.700 -0.273 0.000 0.790 207 A N -0.581 122.128 122.820 -0.185 0.000 2.339 207 A HA -0.017 4.314 4.320 0.018 0.000 0.272 207 A C -0.184 177.168 177.584 -0.387 0.000 1.182 207 A CA 0.386 52.234 52.037 -0.316 0.000 0.819 207 A CB -0.744 18.089 19.000 -0.279 0.000 1.115 207 A HN 0.278 nan 8.150 nan 0.000 0.512 208 H N -1.449 117.472 119.070 -0.248 0.000 2.595 208 H HA 0.519 5.085 4.556 0.016 0.000 0.313 208 H C -1.656 173.432 175.328 -0.399 0.000 1.023 208 H CA 0.118 56.092 56.048 -0.123 0.000 1.218 208 H CB 0.773 30.610 29.762 0.125 0.000 1.403 208 H HN 0.527 nan 8.280 nan 0.000 0.477 209 Y N 3.306 123.691 120.300 0.142 0.000 2.409 209 Y HA 0.447 5.008 4.550 0.019 0.000 0.343 209 Y C 0.098 176.019 175.900 0.036 0.000 0.973 209 Y CA -1.105 57.026 58.100 0.051 0.000 1.064 209 Y CB 1.383 39.854 38.460 0.019 0.000 1.207 209 Y HN 0.477 nan 8.280 nan 0.000 0.452 210 I N -1.555 119.092 120.570 0.129 0.000 3.145 210 I HA 0.864 5.044 4.170 0.018 0.000 0.313 210 I C -0.956 175.181 176.117 0.032 0.000 1.122 210 I CA -1.080 60.252 61.300 0.054 0.000 0.987 210 I CB 2.628 40.605 38.000 -0.037 0.000 1.236 210 I HN 0.347 nan 8.210 nan 0.000 0.453 211 S N 1.701 117.412 115.700 0.020 0.000 2.473 211 S HA 0.843 5.324 4.470 0.018 0.000 0.307 211 S C -0.487 174.111 174.600 -0.003 0.000 1.094 211 S CA -0.668 57.539 58.200 0.011 0.000 1.070 211 S CB 1.701 64.916 63.200 0.026 0.000 1.019 211 S HN 0.909 nan 8.310 nan 0.000 0.480 212 A N 2.064 124.874 122.820 -0.016 0.000 2.330 212 A HA 0.637 4.968 4.320 0.018 0.000 0.313 212 A C 0.699 178.282 177.584 -0.002 0.000 1.124 212 A CA -0.773 51.256 52.037 -0.014 0.000 0.774 212 A CB 0.958 19.933 19.000 -0.043 0.000 1.198 212 A HN 0.786 nan 8.150 nan 0.000 0.465 213 R N 1.031 121.538 120.500 0.011 0.000 2.115 213 R HA 0.017 4.367 4.340 0.018 0.000 0.230 213 R C 0.678 176.981 176.300 0.005 0.000 1.111 213 R CA 1.713 57.820 56.100 0.011 0.000 0.976 213 R CB 0.006 30.318 30.300 0.020 0.000 0.870 213 R HN 0.978 nan 8.270 nan 0.000 0.445 214 S N -1.786 113.916 115.700 0.004 0.000 2.578 214 S HA 0.413 4.893 4.470 0.018 0.000 0.272 214 S C -1.094 173.505 174.600 -0.003 0.000 1.145 214 S CA -1.116 57.084 58.200 -0.000 0.000 0.835 214 S CB 0.838 64.042 63.200 0.006 0.000 1.104 214 S HN 0.028 nan 8.310 nan 0.000 0.458 215 I N 1.731 122.294 120.570 -0.012 0.000 2.474 215 I HA 0.522 4.702 4.170 0.018 0.000 0.294 215 I C -0.205 175.909 176.117 -0.005 0.000 1.005 215 I CA -0.713 60.579 61.300 -0.014 0.000 1.113 215 I CB 2.139 40.112 38.000 -0.045 0.000 1.289 215 I HN 0.581 nan 8.210 nan 0.000 0.436 216 K N 4.408 124.815 120.400 0.012 0.000 2.270 216 K HA 0.649 4.979 4.320 0.018 0.000 0.255 216 K C -1.318 175.293 176.600 0.018 0.000 0.936 216 K CA -0.684 55.610 56.287 0.012 0.000 0.809 216 K CB 2.625 35.136 32.500 0.019 0.000 1.131 216 K HN 0.263 nan 8.250 nan 0.000 0.427 217 V N 4.667 124.585 119.914 0.006 0.000 2.384 217 V HA 0.116 4.247 4.120 0.018 0.000 0.287 217 V C 0.550 176.630 176.094 -0.023 0.000 1.020 217 V CA -0.275 62.030 62.300 0.007 0.000 0.850 217 V CB 1.053 32.884 31.823 0.012 0.000 0.987 217 V HN 0.907 nan 8.190 nan 0.000 0.436 218 E N 3.739 123.915 120.200 -0.041 0.000 3.317 218 E HA -0.294 4.067 4.350 0.018 0.000 0.436 218 E C 0.622 177.202 176.600 -0.033 0.000 1.571 218 E CA 2.186 58.550 56.400 -0.060 0.000 1.219 218 E CB -0.728 28.923 29.700 -0.081 0.000 1.424 218 E HN 0.822 nan 8.360 nan 0.000 0.457 219 N N 0.813 119.497 118.700 -0.027 0.000 2.234 219 N HA 0.100 4.851 4.740 0.018 0.000 0.227 219 N C -0.190 175.315 175.510 -0.008 0.000 1.151 219 N CA 0.656 53.698 53.050 -0.015 0.000 0.865 219 N CB 1.359 39.838 38.487 -0.013 0.000 1.066 219 N HN 0.351 nan 8.380 nan 0.000 0.515 220 T N -0.435 114.113 114.554 -0.009 0.000 2.952 220 T HA 0.296 4.657 4.350 0.018 0.000 0.305 220 T C -0.703 173.993 174.700 -0.006 0.000 1.064 220 T CA -0.918 61.178 62.100 -0.007 0.000 1.008 220 T CB 1.858 70.720 68.868 -0.010 0.000 1.078 220 T HN 0.201 nan 8.240 nan 0.000 0.459 221 R N 3.634 124.131 120.500 -0.004 0.000 2.491 221 R HA 0.529 4.880 4.340 0.018 0.000 0.283 221 R C -0.762 175.531 176.300 -0.011 0.000 1.072 221 R CA -0.465 55.632 56.100 -0.005 0.000 1.048 221 R CB 0.389 30.688 30.300 -0.002 0.000 0.983 221 R HN 0.446 nan 8.270 nan 0.000 0.450 222 V N 6.802 126.706 119.914 -0.018 0.000 2.470 222 V HA 0.184 4.315 4.120 0.018 0.000 0.276 222 V C -1.656 174.425 176.094 -0.022 0.000 1.040 222 V CA -1.497 60.787 62.300 -0.027 0.000 1.008 222 V CB 1.036 32.831 31.823 -0.047 0.000 0.990 222 V HN 0.881 nan 8.190 nan 0.000 0.477 223 P HA 0.296 nan 4.420 nan 0.000 0.263 223 P C -0.699 176.592 177.300 -0.014 0.000 1.601 223 P CA 0.360 63.453 63.100 -0.013 0.000 1.161 223 P CB -0.047 31.647 31.700 -0.009 0.000 1.730 224 I N 1.150 121.711 120.570 -0.014 0.000 2.582 224 I HA 0.197 4.378 4.170 0.018 0.000 0.292 224 I C 0.721 176.832 176.117 -0.008 0.000 1.066 224 I CA -1.081 60.211 61.300 -0.013 0.000 1.053 224 I CB 2.128 40.116 38.000 -0.020 0.000 1.241 224 I HN 0.118 nan 8.210 nan 0.000 0.421 225 S N 3.777 119.474 115.700 -0.006 0.000 2.558 225 S HA -0.071 4.410 4.470 0.018 0.000 0.297 225 S C 0.378 174.976 174.600 -0.003 0.000 1.283 225 S CA -0.377 57.821 58.200 -0.004 0.000 1.044 225 S CB 0.236 63.435 63.200 -0.003 0.000 0.789 225 S HN 0.634 nan 8.310 nan 0.000 0.500 226 E N 2.004 122.203 120.200 -0.002 0.000 3.587 226 E HA -0.206 4.155 4.350 0.018 0.000 0.235 226 E C 0.676 177.275 176.600 -0.002 0.000 0.912 226 E CA 0.757 57.157 56.400 -0.001 0.000 0.933 226 E CB -0.483 29.217 29.700 -0.000 0.000 0.865 226 E HN 0.718 nan 8.360 nan 0.000 0.567 227 R N -0.027 120.472 120.500 -0.002 0.000 3.908 227 R HA -0.290 4.061 4.340 0.018 0.000 0.381 227 R C 1.001 177.298 176.300 -0.005 0.000 1.135 227 R CA 0.758 56.856 56.100 -0.003 0.000 0.990 227 R CB -1.925 28.373 30.300 -0.003 0.000 1.557 227 R HN 0.498 nan 8.270 nan 0.000 0.535 228 A N 0.444 123.261 122.820 -0.005 0.000 2.030 228 A HA 0.154 4.485 4.320 0.018 0.000 0.215 228 A C 1.176 178.756 177.584 -0.006 0.000 1.164 228 A CA 0.328 52.362 52.037 -0.005 0.000 0.697 228 A CB 0.216 19.214 19.000 -0.004 0.000 0.827 228 A HN 0.192 nan 8.150 nan 0.000 0.457 229 L N 1.690 122.908 121.223 -0.008 0.000 2.376 229 L HA 0.255 4.606 4.340 0.018 0.000 0.250 229 L C 1.198 178.064 176.870 -0.006 0.000 1.335 229 L CA -0.521 54.313 54.840 -0.010 0.000 1.214 229 L CB -0.758 41.292 42.059 -0.015 0.000 1.395 229 L HN 0.402 nan 8.230 nan 0.000 0.424 230 A N 1.161 123.977 122.820 -0.006 0.000 2.290 230 A HA 0.032 4.363 4.320 0.018 0.000 0.308 230 A C 0.712 178.293 177.584 -0.006 0.000 1.246 230 A CA 0.121 52.152 52.037 -0.010 0.000 0.929 230 A CB -0.123 18.864 19.000 -0.022 0.000 1.125 230 A HN 0.467 nan 8.150 nan 0.000 0.522 231 T N 0.331 114.879 114.554 -0.011 0.000 2.737 231 T HA 0.475 4.835 4.350 0.018 0.000 0.296 231 T C 1.132 175.822 174.700 -0.017 0.000 0.922 231 T CA 0.962 63.058 62.100 -0.006 0.000 1.079 231 T CB 0.319 69.181 68.868 -0.009 0.000 0.892 231 T HN 2.074 nan 8.240 nan 0.000 0.514 232 G N 2.924 111.736 108.800 0.019 0.000 2.143 232 G HA2 -0.235 3.735 3.960 0.018 0.000 0.248 232 G HA3 -0.235 3.735 3.960 0.018 0.000 0.248 232 G C 1.052 176.008 174.900 0.094 0.000 0.991 232 G CA -0.001 45.136 45.100 0.063 0.000 0.689 232 G HN 1.058 nan 8.290 nan 0.000 0.522 233 G N -0.972 107.856 108.800 0.047 0.000 2.776 233 G HA2 0.336 4.307 3.960 0.018 0.000 0.209 233 G HA3 0.336 4.307 3.960 0.018 0.000 0.209 233 G C 0.584 175.523 174.900 0.065 0.000 1.145 233 G CA 0.977 46.106 45.100 0.049 0.000 0.791 233 G HN 1.023 nan 8.290 nan 0.000 0.530 234 V N 1.505 121.452 119.914 0.056 0.000 2.347 234 V HA 0.460 4.590 4.120 0.018 0.000 0.280 234 V C 0.039 176.122 176.094 -0.019 0.000 1.021 234 V CA -0.624 61.663 62.300 -0.022 0.000 0.847 234 V CB 1.422 33.160 31.823 -0.143 0.000 0.990 234 V HN 0.341 nan 8.190 nan 0.000 0.444 235 M N 5.974 125.530 119.600 -0.072 0.000 2.423 235 M HA 0.625 5.116 4.480 0.018 0.000 0.335 235 M C -1.373 174.797 176.300 -0.217 0.000 1.177 235 M CA -0.469 54.678 55.300 -0.255 0.000 1.038 235 M CB 1.452 33.864 32.600 -0.312 0.000 1.641 235 M HN 0.485 nan 8.290 nan 0.000 0.455 236 L N 3.139 124.247 121.223 -0.190 0.000 2.309 236 L HA 0.628 4.979 4.340 0.018 0.000 0.282 236 L C -0.277 176.554 176.870 -0.065 0.000 1.036 236 L CA -0.532 54.245 54.840 -0.105 0.000 0.806 236 L CB 1.631 43.712 42.059 0.036 0.000 1.220 236 L HN 0.860 nan 8.230 nan 0.000 0.429 237 S N -0.022 115.640 115.700 -0.063 0.000 2.541 237 S HA 0.462 4.942 4.470 0.018 0.000 0.271 237 S C 0.006 174.587 174.600 -0.031 0.000 1.133 237 S CA -0.326 57.845 58.200 -0.049 0.000 0.876 237 S CB 2.007 65.166 63.200 -0.069 0.000 1.105 237 S HN 0.666 nan 8.310 nan 0.000 0.470 238 T N 0.780 115.328 114.554 -0.010 0.000 3.243 238 T HA 0.394 4.755 4.350 0.018 0.000 0.264 238 T C 0.908 175.640 174.700 0.054 0.000 1.000 238 T CA -0.522 61.608 62.100 0.049 0.000 0.901 238 T CB -0.258 68.646 68.868 0.060 0.000 1.083 238 T HN 0.633 nan 8.240 nan 0.000 0.559 239 R N -0.005 120.484 120.500 -0.018 0.000 2.175 239 R HA 0.432 4.783 4.340 0.018 0.000 0.202 239 R C 0.243 176.485 176.300 -0.097 0.000 1.018 239 R CA 0.257 56.332 56.100 -0.041 0.000 1.029 239 R CB 0.240 30.510 30.300 -0.050 0.000 0.959 239 R HN 0.341 nan 8.270 nan 0.000 0.480 240 L N 0.663 121.782 121.223 -0.173 0.000 2.319 240 L HA 0.362 4.713 4.340 0.018 0.000 0.267 240 L C -1.882 174.835 176.870 -0.254 0.000 1.011 240 L CA -2.260 52.368 54.840 -0.352 0.000 0.818 240 L CB 2.010 43.616 42.059 -0.755 0.000 1.316 240 L HN -0.210 nan 8.230 nan 0.000 0.432 241 P HA -0.018 nan 4.420 nan 0.000 0.227 241 P C -0.789 176.529 177.300 0.030 0.000 1.161 241 P CA 0.900 63.996 63.100 -0.008 0.000 0.788 241 P CB 0.033 31.797 31.700 0.107 0.000 0.822 242 Y N -2.481 117.878 120.300 0.098 0.000 2.654 242 Y HA 0.652 5.213 4.550 0.017 0.000 0.327 242 Y C -0.223 175.707 175.900 0.050 0.000 1.122 242 Y CA -2.151 55.998 58.100 0.080 0.000 1.227 242 Y CB 0.046 38.653 38.460 0.246 0.000 1.370 242 Y HN -0.455 nan 8.280 nan 0.000 0.528 243 V N 2.582 122.684 119.914 0.314 0.000 2.472 243 V HA 0.339 4.469 4.120 0.018 0.000 0.290 243 V C -0.169 176.148 176.094 0.372 0.000 1.037 243 V CA -0.808 61.634 62.300 0.238 0.000 0.908 243 V CB 1.149 33.130 31.823 0.265 0.000 0.985 243 V HN 0.631 nan 8.190 nan 0.000 0.454 244 L N 5.873 127.241 121.223 0.242 0.000 2.309 244 L HA 0.615 4.965 4.340 0.018 0.000 0.282 244 L C -0.692 176.278 176.870 0.168 0.000 1.036 244 L CA -0.264 54.709 54.840 0.222 0.000 0.806 244 L CB 1.331 43.481 42.059 0.152 0.000 1.220 244 L HN 0.433 nan 8.230 nan 0.000 0.429 245 L N 3.124 124.456 121.223 0.180 0.000 2.386 245 L HA 0.564 4.915 4.340 0.018 0.000 0.271 245 L C 0.005 176.932 176.870 0.095 0.000 0.993 245 L CA -0.716 54.212 54.840 0.146 0.000 0.819 245 L CB 1.960 44.144 42.059 0.208 0.000 1.294 245 L HN 0.531 nan 8.230 nan 0.000 0.414 246 R N 1.304 121.842 120.500 0.063 0.000 2.756 246 R HA 0.085 4.436 4.340 0.018 0.000 0.264 246 R C 1.216 177.550 176.300 0.055 0.000 1.026 246 R CA 0.076 56.199 56.100 0.038 0.000 1.121 246 R CB 0.612 30.929 30.300 0.029 0.000 0.999 246 R HN 0.608 nan 8.270 nan 0.000 0.449 247 R N 1.488 122.004 120.500 0.026 0.000 2.136 247 R HA -0.230 4.121 4.340 0.018 0.000 0.242 247 R C 1.571 177.913 176.300 0.070 0.000 1.131 247 R CA 2.271 58.396 56.100 0.042 0.000 0.937 247 R CB -0.716 29.591 30.300 0.012 0.000 0.863 247 R HN 0.801 nan 8.270 nan 0.000 0.435 248 D N 0.432 120.856 120.400 0.041 0.000 2.354 248 D HA -0.101 4.550 4.640 0.018 0.000 0.216 248 D C 1.550 177.866 176.300 0.028 0.000 0.970 248 D CA 0.928 54.947 54.000 0.030 0.000 0.905 248 D CB -0.060 40.750 40.800 0.015 0.000 0.903 248 D HN 0.183 nan 8.370 nan 0.000 0.508 249 V N -0.828 119.111 119.914 0.041 0.000 3.212 249 V HA -0.025 4.106 4.120 0.018 0.000 0.244 249 V C 1.958 178.062 176.094 0.017 0.000 1.151 249 V CA 0.069 62.378 62.300 0.014 0.000 1.119 249 V CB -0.656 31.167 31.823 -0.000 0.000 0.838 249 V HN 0.067 nan 8.190 nan 0.000 0.470 250 Y N 1.802 122.070 120.300 -0.052 0.000 2.089 250 Y HA -0.245 4.316 4.550 0.017 0.000 0.282 250 Y C 2.796 178.662 175.900 -0.056 0.000 1.139 250 Y CA 2.389 60.455 58.100 -0.057 0.000 1.123 250 Y CB -0.173 38.276 38.460 -0.019 0.000 0.980 250 Y HN 0.018 nan 8.280 nan 0.000 0.493 251 R N -0.074 120.501 120.500 0.126 0.000 2.080 251 R HA -0.161 4.190 4.340 0.018 0.000 0.236 251 R C -0.694 175.548 176.300 -0.097 0.000 1.137 251 R CA 2.221 58.331 56.100 0.017 0.000 0.943 251 R CB -1.341 29.025 30.300 0.110 0.000 0.846 251 R HN 0.328 nan 8.270 nan 0.000 0.431 252 P HA -0.140 nan 4.420 nan 0.000 0.218 252 P C 1.198 178.431 177.300 -0.112 0.000 1.149 252 P CA 0.934 63.994 63.100 -0.067 0.000 0.817 252 P CB -0.047 31.628 31.700 -0.042 0.000 0.785 253 L N -0.723 120.387 121.223 -0.189 0.000 2.044 253 L HA -0.058 4.293 4.340 0.018 0.000 0.205 253 L C 2.237 178.947 176.870 -0.267 0.000 1.075 253 L CA 1.638 56.324 54.840 -0.256 0.000 0.747 253 L CB -1.125 40.690 42.059 -0.407 0.000 0.903 253 L HN -0.244 nan 8.230 nan 0.000 0.435 254 V N 0.198 119.879 119.914 -0.388 0.000 2.343 254 V HA -0.280 3.851 4.120 0.018 0.000 0.247 254 V C 2.274 178.325 176.094 -0.071 0.000 1.051 254 V CA 1.989 64.097 62.300 -0.320 0.000 1.036 254 V CB -0.784 30.669 31.823 -0.615 0.000 0.654 254 V HN 0.476 nan 8.190 nan 0.000 0.451 255 D N 0.434 120.786 120.400 -0.081 0.000 2.123 255 D HA -0.146 4.505 4.640 0.018 0.000 0.196 255 D C 2.208 178.523 176.300 0.025 0.000 0.992 255 D CA 1.733 55.728 54.000 -0.008 0.000 0.833 255 D CB -0.351 40.440 40.800 -0.016 0.000 0.954 255 D HN 0.451 nan 8.370 nan 0.000 0.455 256 A N 0.082 122.908 122.820 0.010 0.000 1.930 256 A HA -0.137 4.193 4.320 0.018 0.000 0.217 256 A C 2.104 179.724 177.584 0.059 0.000 1.175 256 A CA 0.860 52.907 52.037 0.017 0.000 0.627 256 A CB -0.904 18.093 19.000 -0.005 0.000 0.815 256 A HN 0.252 nan 8.150 nan 0.000 0.443 257 F N 1.954 121.865 119.950 -0.065 0.000 2.102 257 F HA -0.189 4.349 4.527 0.019 0.000 0.298 257 F C 2.735 178.536 175.800 0.002 0.000 1.105 257 F CA 2.446 60.430 58.000 -0.026 0.000 1.239 257 F CB -0.520 38.475 39.000 -0.008 0.000 0.991 257 F HN 0.335 nan 8.300 nan 0.000 0.474 258 T N -2.075 112.645 114.554 0.277 0.000 2.867 258 T HA -0.132 4.229 4.350 0.018 0.000 0.268 258 T C 1.929 176.661 174.700 0.053 0.000 1.057 258 T CA 1.007 63.218 62.100 0.186 0.000 1.136 258 T CB -0.303 68.686 68.868 0.202 0.000 0.874 258 T HN 0.036 nan 8.240 nan 0.000 0.466 259 K N 1.998 122.415 120.400 0.030 0.000 2.057 259 K HA 0.320 4.650 4.320 0.018 0.000 0.206 259 K C 2.666 179.247 176.600 -0.032 0.000 1.050 259 K CA 1.385 57.674 56.287 0.005 0.000 0.935 259 K CB -1.259 31.244 32.500 0.006 0.000 0.715 259 K HN 0.510 nan 8.250 nan 0.000 0.439 260 A N 1.002 123.778 122.820 -0.074 0.000 1.930 260 A HA -0.116 4.215 4.320 0.018 0.000 0.217 260 A C 2.170 179.666 177.584 -0.146 0.000 1.175 260 A CA 1.161 53.129 52.037 -0.114 0.000 0.627 260 A CB -0.545 18.360 19.000 -0.157 0.000 0.815 260 A HN 0.219 nan 8.150 nan 0.000 0.443 261 L N 0.011 121.101 121.223 -0.221 0.000 2.012 261 L HA -0.122 4.229 4.340 0.018 0.000 0.210 261 L C 2.583 179.413 176.870 -0.067 0.000 1.073 261 L CA 2.380 57.100 54.840 -0.199 0.000 0.748 261 L CB -0.742 41.181 42.059 -0.226 0.000 0.891 261 L HN 0.324 nan 8.230 nan 0.000 0.431 262 A N -0.954 121.848 122.820 -0.030 0.000 2.172 262 A HA 0.109 4.440 4.320 0.018 0.000 0.216 262 A C 2.151 179.738 177.584 0.005 0.000 1.154 262 A CA 1.156 53.194 52.037 0.003 0.000 0.701 262 A CB -0.928 18.085 19.000 0.022 0.000 0.789 262 A HN 0.547 nan 8.150 nan 0.000 0.465 263 A N -0.927 121.894 122.820 0.002 0.000 2.278 263 A HA 0.259 4.589 4.320 0.018 0.000 0.212 263 A C 1.010 178.619 177.584 0.043 0.000 1.213 263 A CA -0.101 51.945 52.037 0.015 0.000 0.840 263 A CB -0.120 18.884 19.000 0.006 0.000 0.866 263 A HN 0.669 nan 8.150 nan 0.000 0.489 269 A N 1.971 124.582 122.820 -0.349 0.000 2.281 269 A HA 1.011 5.342 4.320 0.018 0.000 0.329 269 A C -1.882 175.565 177.584 -0.230 0.000 1.122 269 A CA -1.421 50.348 52.037 -0.446 0.000 0.850 269 A CB 0.760 19.387 19.000 -0.621 0.000 1.207 269 A HN 0.363 nan 8.150 nan 0.000 0.495 270 P HA 0.258 nan 4.420 nan 0.000 0.270 270 P C -0.671 176.585 177.300 -0.073 0.000 1.223 270 P CA -0.154 62.882 63.100 -0.107 0.000 0.785 270 P CB 0.429 32.079 31.700 -0.083 0.000 0.923 271 V N 1.654 121.542 119.914 -0.042 0.000 2.455 271 V HA 0.319 4.449 4.120 0.018 0.000 0.273 271 V C 0.929 177.023 176.094 -0.001 0.000 1.045 271 V CA -0.502 61.787 62.300 -0.018 0.000 0.976 271 V CB 0.306 32.126 31.823 -0.005 0.000 0.993 271 V HN 0.768 nan 8.190 nan 0.000 0.475 272 A N 6.614 129.436 122.820 0.004 0.000 2.425 272 A HA 0.486 4.816 4.320 0.018 0.000 0.249 272 A C 0.379 178.046 177.584 0.137 0.000 1.084 272 A CA -0.296 51.758 52.037 0.029 0.000 0.781 272 A CB 0.234 19.170 19.000 -0.107 0.000 1.019 272 A HN 0.752 nan 8.150 nan 0.000 0.490 273 R N 1.456 122.065 120.500 0.181 0.000 2.295 273 R HA 0.480 4.831 4.340 0.018 0.000 0.324 273 R C -0.117 176.308 176.300 0.208 0.000 0.968 273 R CA -0.209 55.988 56.100 0.161 0.000 0.837 273 R CB 1.616 31.966 30.300 0.083 0.000 1.133 273 R HN 0.870 nan 8.270 nan 0.000 0.450 274 A N 3.797 126.666 122.820 0.082 0.000 2.450 274 A HA 0.347 4.678 4.320 0.018 0.000 0.255 274 A C 0.383 177.895 177.584 -0.119 0.000 1.096 274 A CA -0.396 51.536 52.037 -0.174 0.000 0.778 274 A CB 0.313 19.212 19.000 -0.169 0.000 1.031 274 A HN 0.558 nan 8.150 nan 0.000 0.494 275 V N 0.265 120.079 119.914 -0.166 0.000 3.181 275 V HA 0.645 4.776 4.120 0.018 0.000 0.314 275 V C 0.224 176.265 176.094 -0.088 0.000 1.173 275 V CA -1.393 60.855 62.300 -0.086 0.000 1.052 275 V CB 1.056 32.852 31.823 -0.046 0.000 1.123 275 V HN 0.819 nan 8.190 nan 0.000 0.454 276 K N 2.253 122.624 120.400 -0.047 0.000 2.367 276 K HA 0.301 4.632 4.320 0.018 0.000 0.275 276 K C -1.357 175.225 176.600 -0.031 0.000 1.125 276 K CA 0.361 56.628 56.287 -0.033 0.000 1.133 276 K CB -0.458 32.032 32.500 -0.016 0.000 0.875 276 K HN 0.921 nan 8.250 nan 0.000 0.467 277 P HA -0.051 nan 4.420 nan 0.000 0.257 277 P C -0.703 176.606 177.300 0.015 0.000 1.153 277 P CA 0.143 63.234 63.100 -0.015 0.000 0.762 277 P CB 0.322 32.013 31.700 -0.015 0.000 0.743 278 V N 3.464 123.415 119.914 0.061 0.000 2.398 278 V HA 0.577 4.707 4.120 0.018 0.000 0.286 278 V C 0.975 177.107 176.094 0.064 0.000 1.026 278 V CA -0.625 61.719 62.300 0.075 0.000 0.868 278 V CB 1.270 33.162 31.823 0.115 0.000 0.982 278 V HN 0.973 nan 8.190 nan 0.000 0.443 279 A N 6.959 129.757 122.820 -0.037 0.000 2.462 279 A HA 0.542 4.872 4.320 0.018 0.000 0.243 279 A C -0.999 176.380 177.584 -0.341 0.000 1.076 279 A CA -0.848 51.091 52.037 -0.163 0.000 0.773 279 A CB 0.068 18.995 19.000 -0.121 0.000 1.010 279 A HN 0.773 nan 8.150 nan 0.000 0.493 280 P HA 0.194 nan 4.420 nan 0.000 0.261 280 P C -0.674 176.259 177.300 -0.612 0.000 1.352 280 P CA -0.010 62.726 63.100 -0.606 0.000 0.891 280 P CB -0.084 31.224 31.700 -0.653 0.000 1.383 281 F N 1.265 121.110 119.950 -0.176 0.000 2.396 281 F HA 0.492 5.028 4.527 0.015 0.000 0.343 281 F C 1.468 177.223 175.800 -0.075 0.000 1.104 281 F CA -0.630 57.288 58.000 -0.137 0.000 1.161 281 F CB 0.324 39.249 39.000 -0.123 0.000 1.146 281 F HN -0.130 nan 8.300 nan 0.000 0.522 282 E N 4.632 124.915 120.200 0.139 0.000 3.659 282 E HA 0.617 4.978 4.350 0.018 0.000 0.217 282 E C -0.805 175.849 176.600 0.089 0.000 1.141 282 E CA -0.334 56.115 56.400 0.083 0.000 1.340 282 E CB 0.082 nan 29.700 nan 0.000 1.295 282 E HN 0.742 nan 8.360 nan 0.000 0.434 283 L N 0.227 121.481 121.223 0.051 0.000 3.903 283 L HA 0.225 4.575 4.340 0.018 0.000 0.233 283 L C -1.442 175.352 176.870 -0.126 0.000 1.018 283 L CA -0.692 54.124 54.840 -0.039 0.000 1.388 283 L CB 0.611 42.714 42.059 0.072 0.000 1.891 283 L HN 0.516 nan 8.230 nan 0.000 0.720 284 c N 1.263 119.676 118.600 -0.310 0.000 2.848 284 c HA 0.855 5.436 4.570 0.018 0.000 0.317 284 c C -0.681 173.054 174.090 -0.592 0.000 1.260 284 c CA -0.800 55.357 56.329 -0.286 0.000 1.656 284 c CB 2.084 44.527 42.510 -0.111 0.000 2.174 284 c HN 0.563 nan 8.230 nan 0.000 0.479 285 Y N -0.487 119.786 120.300 -0.045 0.000 2.615 285 Y HA 0.437 4.997 4.550 0.017 0.000 0.341 285 Y C -0.511 175.345 175.900 -0.074 0.000 1.089 285 Y CA -0.720 57.349 58.100 -0.053 0.000 1.049 285 Y CB 0.951 39.369 38.460 -0.070 0.000 1.296 285 Y HN 0.675 nan 8.280 nan 0.000 0.470 286 D N -0.055 120.414 120.400 0.116 0.000 2.249 286 D HA 0.171 4.822 4.640 0.018 0.000 0.246 286 D C 0.870 177.170 176.300 0.001 0.000 1.114 286 D CA -0.147 53.877 54.000 0.040 0.000 0.854 286 D CB 1.441 42.263 40.800 0.036 0.000 1.132 286 D HN 0.644 nan 8.370 nan 0.000 0.461 287 T N 1.264 115.798 114.554 -0.034 0.000 2.962 287 T HA -0.120 4.241 4.350 0.018 0.000 0.270 287 T C 1.406 176.102 174.700 -0.005 0.000 1.088 287 T CA 0.794 62.843 62.100 -0.084 0.000 1.127 287 T CB -0.142 68.725 68.868 -0.003 0.000 0.883 287 T HN 0.389 nan 8.240 nan 0.000 0.493 288 K N 1.461 121.870 120.400 0.016 0.000 2.504 288 K HA 0.030 4.361 4.320 0.018 0.000 0.195 288 K C 2.087 178.691 176.600 0.008 0.000 1.036 288 K CA 1.240 57.540 56.287 0.022 0.000 0.984 288 K CB -0.031 32.481 32.500 0.022 0.000 0.788 288 K HN 0.638 nan 8.250 nan 0.000 0.488 289 T N -2.103 112.450 114.554 -0.001 0.000 3.054 289 T HA 0.255 4.615 4.350 0.018 0.000 0.255 289 T C 0.328 175.006 174.700 -0.036 0.000 1.035 289 T CA -0.396 61.699 62.100 -0.008 0.000 0.941 289 T CB -0.000 68.877 68.868 0.016 0.000 1.026 289 T HN -0.100 nan 8.240 nan 0.000 0.533 290 L N 1.991 123.182 121.223 -0.053 0.000 2.289 290 L HA 0.685 5.036 4.340 0.018 0.000 0.285 290 L C 1.205 178.103 176.870 0.047 0.000 1.049 290 L CA -1.157 53.654 54.840 -0.049 0.000 0.804 290 L CB 1.179 43.113 42.059 -0.207 0.000 1.195 290 L HN 0.273 nan 8.230 nan 0.000 0.428 291 G N 2.184 111.024 108.800 0.067 0.000 2.653 291 G HA2 0.238 4.208 3.960 0.018 0.000 0.265 291 G HA3 0.238 4.208 3.960 0.018 0.000 0.265 291 G C -0.641 174.404 174.900 0.241 0.000 1.237 291 G CA -0.515 44.629 45.100 0.073 0.000 0.946 291 G HN 0.776 nan 8.290 nan 0.000 0.522 292 N N -0.089 118.719 118.700 0.180 0.000 2.296 292 N HA 0.347 5.098 4.740 0.018 0.000 0.294 292 N C -0.530 175.085 175.510 0.175 0.000 1.033 292 N CA -0.797 52.362 53.050 0.183 0.000 0.839 292 N CB 1.970 40.516 38.487 0.097 0.000 1.395 292 N HN 0.799 nan 8.380 nan 0.000 0.479 293 N N 0.667 119.481 118.700 0.190 0.000 3.038 293 N HA 0.471 5.222 4.740 0.018 0.000 0.307 293 N C -2.349 173.166 175.510 0.009 0.000 1.441 293 N CA -1.666 51.472 53.050 0.148 0.000 0.772 293 N CB 1.512 40.187 38.487 0.314 0.000 1.651 293 N HN 0.023 nan 8.380 nan 0.000 0.593 294 P HA -0.005 nan 4.420 nan 0.000 0.221 294 P C 1.246 178.476 177.300 -0.117 0.000 1.145 294 P CA 1.224 64.201 63.100 -0.206 0.000 0.795 294 P CB -0.277 31.171 31.700 -0.420 0.000 0.775 295 G N -1.847 106.914 108.800 -0.065 0.000 2.744 295 G HA2 0.337 4.307 3.960 0.018 0.000 0.211 295 G HA3 0.337 4.307 3.960 0.018 0.000 0.211 295 G C 0.820 175.696 174.900 -0.041 0.000 1.143 295 G CA 0.520 45.592 45.100 -0.047 0.000 0.788 295 G HN 0.576 nan 8.290 nan 0.000 0.534 296 G N -0.868 107.901 108.800 -0.051 0.000 2.418 296 G HA2 -0.148 3.823 3.960 0.018 0.000 0.206 296 G HA3 -0.148 3.823 3.960 0.018 0.000 0.206 296 G C -0.513 174.373 174.900 -0.022 0.000 1.202 296 G CA -0.616 44.419 45.100 -0.108 0.000 1.061 296 G HN 0.169 nan 8.290 nan 0.000 0.563 297 Y N 0.596 120.927 120.300 0.051 0.000 2.597 297 Y HA 0.351 4.911 4.550 0.016 0.000 0.336 297 Y C 0.960 176.918 175.900 0.097 0.000 1.216 297 Y CA -0.231 57.917 58.100 0.080 0.000 1.463 297 Y CB 0.588 39.085 38.460 0.062 0.000 1.303 297 Y HN 0.504 nan 8.280 nan 0.000 0.576 298 W N 7.031 128.419 121.300 0.148 0.000 2.351 298 W HA 0.455 5.125 4.660 0.017 0.000 0.421 298 W C -1.142 175.359 176.519 -0.030 0.000 1.000 298 W CA -0.497 56.868 57.345 0.033 0.000 1.610 298 W CB -0.361 29.102 29.460 0.005 0.000 1.700 298 W HN 0.340 nan 8.180 nan 0.000 0.351 299 V N 3.810 123.642 119.914 -0.137 0.000 3.160 299 V HA 0.687 4.818 4.120 0.018 0.000 0.310 299 V C -2.651 173.204 176.094 -0.399 0.000 1.181 299 V CA -2.997 59.157 62.300 -0.242 0.000 1.047 299 V CB 1.587 33.374 31.823 -0.061 0.000 1.068 299 V HN 0.125 nan 8.190 nan 0.000 0.441 300 P HA 0.257 nan 4.420 nan 0.000 0.271 300 P C -0.806 176.394 177.300 -0.166 0.000 1.218 300 P CA -0.017 62.844 63.100 -0.397 0.000 0.780 300 P CB 0.194 31.619 31.700 -0.457 0.000 0.901 301 N N 0.966 119.588 118.700 -0.130 0.000 2.513 301 N HA 0.180 4.930 4.740 0.018 0.000 0.268 301 N C -0.756 174.794 175.510 0.067 0.000 1.180 301 N CA 0.115 53.155 53.050 -0.016 0.000 0.948 301 N CB 0.313 38.764 38.487 -0.061 0.000 1.083 301 N HN 0.059 nan 8.380 nan 0.000 0.455 302 V N 3.462 123.470 119.914 0.156 0.000 2.483 302 V HA 0.414 4.545 4.120 0.018 0.000 0.297 302 V C -0.201 175.991 176.094 0.163 0.000 1.027 302 V CA -0.685 61.720 62.300 0.176 0.000 0.855 302 V CB 1.493 33.492 31.823 0.294 0.000 0.995 302 V HN 0.408 nan 8.190 nan 0.000 0.424 303 L N 5.488 126.783 121.223 0.119 0.000 2.341 303 L HA 0.567 4.918 4.340 0.018 0.000 0.278 303 L C -0.779 176.152 176.870 0.103 0.000 1.005 303 L CA -0.515 54.407 54.840 0.137 0.000 0.818 303 L CB 1.795 43.916 42.059 0.104 0.000 1.259 303 L HN 0.379 nan 8.230 nan 0.000 0.418 304 L N 3.419 124.713 121.223 0.118 0.000 2.290 304 L HA 0.284 4.634 4.340 0.018 0.000 0.284 304 L C 0.225 177.147 176.870 0.088 0.000 1.078 304 L CA 0.006 54.875 54.840 0.049 0.000 0.815 304 L CB 0.754 42.782 42.059 -0.051 0.000 1.162 304 L HN 0.515 nan 8.230 nan 0.000 0.435 305 E N 4.988 125.224 120.200 0.059 0.000 2.001 305 E HA 0.311 4.672 4.350 0.018 0.000 0.279 305 E C -0.786 175.855 176.600 0.068 0.000 1.045 305 E CA -0.277 56.169 56.400 0.077 0.000 0.833 305 E CB 0.677 30.411 29.700 0.057 0.000 1.077 305 E HN 0.444 nan 8.360 nan 0.000 0.397 306 L N 2.469 123.753 121.223 0.101 0.000 2.375 306 L HA 0.210 4.560 4.340 0.018 0.000 0.271 306 L C 0.483 177.420 176.870 0.111 0.000 1.107 306 L CA -0.976 53.914 54.840 0.082 0.000 0.806 306 L CB 0.608 42.709 42.059 0.071 0.000 1.146 306 L HN 0.355 nan 8.230 nan 0.000 0.447 307 D N 1.812 122.263 120.400 0.086 0.000 2.629 307 D HA 0.175 4.826 4.640 0.018 0.000 0.228 307 D C 0.991 177.372 176.300 0.136 0.000 1.127 307 D CA 1.650 55.706 54.000 0.092 0.000 0.855 307 D CB 0.907 41.754 40.800 0.078 0.000 1.180 307 D HN 0.838 nan 8.370 nan 0.000 0.484 308 G N 0.828 109.700 108.800 0.119 0.000 2.231 308 G HA2 -0.073 3.898 3.960 0.018 0.000 0.206 308 G HA3 -0.073 3.898 3.960 0.018 0.000 0.206 308 G C 1.009 175.979 174.900 0.116 0.000 0.996 308 G CA 0.231 45.414 45.100 0.137 0.000 0.645 308 G HN 1.306 nan 8.290 nan 0.000 0.498 309 G N -1.103 107.763 108.800 0.109 0.000 2.184 309 G HA2 -0.043 3.927 3.960 0.018 0.000 0.264 309 G HA3 -0.043 3.927 3.960 0.018 0.000 0.264 309 G C 0.289 175.245 174.900 0.093 0.000 0.975 309 G CA 1.063 46.213 45.100 0.084 0.000 0.642 309 G HN 1.751 nan 8.290 nan 0.000 0.536 310 S N 0.984 116.773 115.700 0.148 0.000 2.472 310 S HA 0.555 5.036 4.470 0.018 0.000 0.303 310 S C -0.559 174.233 174.600 0.320 0.000 1.099 310 S CA -0.711 57.594 58.200 0.176 0.000 1.077 310 S CB 1.274 64.541 63.200 0.112 0.000 1.031 310 S HN 0.298 nan 8.310 nan 0.000 0.487 311 D N 1.980 122.532 120.400 0.254 0.000 2.255 311 D HA 0.107 4.758 4.640 0.018 0.000 0.249 311 D C -0.559 175.998 176.300 0.427 0.000 1.078 311 D CA -0.229 53.939 54.000 0.281 0.000 0.896 311 D CB 0.510 41.412 40.800 0.169 0.000 1.194 311 D HN 0.491 nan 8.370 nan 0.000 0.429 312 W N 2.333 123.728 121.300 0.159 0.000 2.317 312 W HA 0.504 5.173 4.660 0.016 0.000 0.327 312 W C -0.866 175.751 176.519 0.163 0.000 1.036 312 W CA -1.251 56.192 57.345 0.163 0.000 1.419 312 W CB 0.259 29.626 29.460 -0.155 0.000 1.253 312 W HN 0.289 nan 8.180 nan 0.000 0.392 313 A N 7.278 130.311 122.820 0.355 0.000 2.401 313 A HA 0.565 4.895 4.320 0.018 0.000 0.259 313 A C -0.390 177.433 177.584 0.398 0.000 1.103 313 A CA -0.061 52.142 52.037 0.277 0.000 0.789 313 A CB 0.458 19.521 19.000 0.104 0.000 1.035 313 A HN 0.699 nan 8.150 nan 0.000 0.491 314 M N 2.383 122.170 119.600 0.311 0.000 2.321 314 M HA 0.402 4.892 4.480 0.018 0.000 0.315 314 M C 0.286 176.691 176.300 0.175 0.000 1.052 314 M CA -0.353 55.112 55.300 0.275 0.000 0.936 314 M CB 2.460 35.231 32.600 0.285 0.000 1.639 314 M HN 0.917 nan 8.290 nan 0.000 0.433 315 T N -1.132 113.500 114.554 0.130 0.000 2.804 315 T HA 0.576 4.937 4.350 0.018 0.000 0.272 315 T C 1.181 175.935 174.700 0.090 0.000 0.986 315 T CA -0.215 61.927 62.100 0.069 0.000 0.999 315 T CB 0.978 69.853 68.868 0.012 0.000 1.307 315 T HN 0.725 nan 8.240 nan 0.000 0.586 316 G N 0.774 109.616 108.800 0.070 0.000 2.476 316 G HA2 -0.285 3.685 3.960 0.018 0.000 0.218 316 G HA3 -0.285 3.685 3.960 0.018 0.000 0.218 316 G C 1.379 176.330 174.900 0.084 0.000 1.164 316 G CA 1.298 46.473 45.100 0.125 0.000 0.768 316 G HN 1.003 nan 8.290 nan 0.000 0.560 317 K N 0.221 120.634 120.400 0.021 0.000 2.280 317 K HA -0.049 4.282 4.320 0.018 0.000 0.202 317 K C 1.643 178.270 176.600 0.045 0.000 1.047 317 K CA 1.444 57.731 56.287 0.001 0.000 0.942 317 K CB -0.198 32.293 32.500 -0.015 0.000 0.739 317 K HN 0.289 nan 8.250 nan 0.000 0.457 318 N N 0.920 119.662 118.700 0.071 0.000 2.432 318 N HA -0.058 4.692 4.740 0.018 0.000 0.174 318 N C 1.581 177.087 175.510 -0.006 0.000 1.037 318 N CA 1.276 54.370 53.050 0.073 0.000 0.892 318 N CB 0.455 39.031 38.487 0.148 0.000 1.049 318 N HN 0.400 nan 8.380 nan 0.000 0.442 319 S N -0.591 115.104 115.700 -0.007 0.000 2.535 319 S HA 0.276 4.757 4.470 0.018 0.000 0.214 319 S C 0.601 175.085 174.600 -0.194 0.000 0.980 319 S CA -0.112 57.990 58.200 -0.164 0.000 0.907 319 S CB 0.258 63.497 63.200 0.065 0.000 0.790 319 S HN -0.045 nan 8.310 nan 0.000 0.510 320 M N 2.368 121.949 119.600 -0.032 0.000 2.326 320 M HA 0.499 4.990 4.480 0.018 0.000 0.306 320 M C -1.423 174.876 176.300 -0.002 0.000 1.054 320 M CA -0.653 54.646 55.300 -0.001 0.000 0.922 320 M CB 1.922 34.660 32.600 0.229 0.000 1.632 320 M HN -0.107 nan 8.290 nan 0.000 0.436 321 V N 2.308 122.143 119.914 -0.132 0.000 2.398 321 V HA 0.300 4.431 4.120 0.018 0.000 0.286 321 V C -0.020 176.049 176.094 -0.041 0.000 1.026 321 V CA -0.816 61.425 62.300 -0.098 0.000 0.868 321 V CB 1.527 33.209 31.823 -0.235 0.000 0.982 321 V HN 0.641 nan 8.190 nan 0.000 0.443 322 D N 3.496 123.936 120.400 0.067 0.000 2.374 322 D HA 0.165 4.815 4.640 0.018 0.000 0.240 322 D C 0.693 177.030 176.300 0.062 0.000 1.229 322 D CA 0.226 54.287 54.000 0.102 0.000 0.895 322 D CB 2.088 42.968 40.800 0.134 0.000 1.046 322 D HN 0.321 nan 8.370 nan 0.000 0.498 323 V N 3.654 123.594 119.914 0.043 0.000 2.379 323 V HA -0.077 4.054 4.120 0.018 0.000 0.243 323 V C 0.781 176.919 176.094 0.072 0.000 1.035 323 V CA 1.510 63.853 62.300 0.072 0.000 1.035 323 V CB 0.140 32.008 31.823 0.075 0.000 0.673 323 V HN 0.578 nan 8.190 nan 0.000 0.457 324 K N -0.636 119.800 120.400 0.060 0.000 2.555 324 K HA 0.510 4.841 4.320 0.018 0.000 0.279 324 K C -3.175 173.458 176.600 0.054 0.000 0.986 324 K CA -1.983 54.336 56.287 0.054 0.000 0.880 324 K CB 1.099 33.627 32.500 0.047 0.000 1.474 324 K HN -0.212 nan 8.250 nan 0.000 0.433 325 P HA 0.042 nan 4.420 nan 0.000 0.264 325 P C 0.585 177.914 177.300 0.047 0.000 1.193 325 P CA 1.396 64.528 63.100 0.054 0.000 0.763 325 P CB 0.650 32.377 31.700 0.045 0.000 0.810 326 G N 2.121 110.952 108.800 0.052 0.000 2.317 326 G HA2 -0.197 3.774 3.960 0.018 0.000 0.227 326 G HA3 -0.197 3.774 3.960 0.018 0.000 0.227 326 G C 0.154 175.069 174.900 0.025 0.000 1.042 326 G CA 0.179 45.302 45.100 0.038 0.000 0.623 326 G HN 0.643 nan 8.290 nan 0.000 0.509 327 T N 0.851 115.421 114.554 0.027 0.000 2.856 327 T HA 0.798 5.159 4.350 0.018 0.000 0.283 327 T C -0.154 174.547 174.700 0.002 0.000 1.008 327 T CA 0.458 62.564 62.100 0.011 0.000 0.997 327 T CB 1.989 70.865 68.868 0.012 0.000 0.992 327 T HN 1.595 nan 8.240 nan 0.000 0.454 328 A N 1.455 124.254 122.820 -0.034 0.000 2.455 328 A HA 0.709 5.039 4.320 0.018 0.000 0.300 328 A C -0.622 176.933 177.584 -0.048 0.000 1.040 328 A CA -0.707 51.294 52.037 -0.060 0.000 0.697 328 A CB 0.890 19.792 19.000 -0.163 0.000 1.265 328 A HN 0.951 nan 8.150 nan 0.000 0.407 329 c N 1.015 119.515 118.600 -0.168 0.000 2.529 329 c HA 0.670 5.251 4.570 0.018 0.000 0.329 329 c C 0.456 174.366 174.090 -0.299 0.000 1.194 329 c CA -0.776 55.417 56.329 -0.228 0.000 1.779 329 c CB 1.293 43.541 42.510 -0.437 0.000 2.322 329 c HN 0.694 nan 8.230 nan 0.000 0.500 330 V N 2.466 122.290 119.914 -0.149 0.000 2.529 330 V HA 0.263 4.394 4.120 0.018 0.000 0.292 330 V C 1.021 176.904 176.094 -0.352 0.000 1.028 330 V CA 0.418 62.579 62.300 -0.231 0.000 1.074 330 V CB 0.736 32.452 31.823 -0.178 0.000 0.958 330 V HN 1.081 nan 8.190 nan 0.000 0.481 331 A N 5.724 128.233 122.820 -0.517 0.000 2.648 331 A HA 0.466 4.796 4.320 0.018 0.000 0.269 331 A C -0.161 177.209 177.584 -0.357 0.000 1.392 331 A CA -0.060 51.760 52.037 -0.362 0.000 1.019 331 A CB -0.763 18.070 19.000 -0.279 0.000 1.009 331 A HN 0.564 nan 8.150 nan 0.000 0.565 332 F N -0.674 119.317 119.950 0.069 0.000 2.449 332 F HA 0.549 5.088 4.527 0.020 0.000 0.342 332 F C -0.066 175.887 175.800 0.256 0.000 1.127 332 F CA -1.043 57.032 58.000 0.126 0.000 0.975 332 F CB 1.867 40.843 39.000 -0.040 0.000 1.146 332 F HN -0.102 nan 8.300 nan 0.000 0.444 333 V N 2.102 122.254 119.914 0.396 0.000 2.680 333 V HA 0.360 4.491 4.120 0.018 0.000 0.309 333 V C -0.259 175.877 176.094 0.071 0.000 1.052 333 V CA -1.163 61.223 62.300 0.145 0.000 0.908 333 V CB 2.032 33.741 31.823 -0.190 0.000 1.001 333 V HN 0.710 nan 8.190 nan 0.000 0.431 334 E N 2.680 122.682 120.200 -0.329 0.000 2.331 334 E HA 0.396 4.757 4.350 0.018 0.000 0.272 334 E C -0.540 175.954 176.600 -0.178 0.000 1.036 334 E CA -0.531 55.600 56.400 -0.448 0.000 0.864 334 E CB 0.924 30.099 29.700 -0.876 0.000 1.035 334 E HN 0.583 nan 8.360 nan 0.000 0.408 335 M N 4.011 123.558 119.600 -0.090 0.000 2.188 335 M HA 0.103 4.594 4.480 0.018 0.000 0.354 335 M C -0.163 176.093 176.300 -0.073 0.000 1.342 335 M CA 0.244 55.518 55.300 -0.044 0.000 1.117 335 M CB 0.572 33.167 32.600 -0.008 0.000 1.670 335 M HN 0.296 nan 8.290 nan 0.000 0.466 336 K N 1.631 121.994 120.400 -0.061 0.000 2.138 336 K HA 0.711 5.042 4.320 0.018 0.000 0.263 336 K C 0.508 177.086 176.600 -0.037 0.000 0.965 336 K CA -0.308 55.943 56.287 -0.061 0.000 0.868 336 K CB 1.378 33.839 32.500 -0.065 0.000 1.083 336 K HN 0.813 nan 8.250 nan 0.000 0.443 337 G N 0.542 109.321 108.800 -0.034 0.000 2.141 337 G HA2 -0.139 3.831 3.960 0.018 0.000 0.195 337 G HA3 -0.139 3.831 3.960 0.018 0.000 0.195 337 G C -0.706 174.183 174.900 -0.018 0.000 1.012 337 G CA -0.118 44.968 45.100 -0.023 0.000 0.696 337 G HN 0.548 nan 8.290 nan 0.000 0.508 338 V N 0.125 120.027 119.914 -0.021 0.000 2.668 338 V HA 0.451 4.581 4.120 0.018 0.000 0.304 338 V C -0.411 175.675 176.094 -0.014 0.000 1.071 338 V CA -0.974 61.317 62.300 -0.015 0.000 0.894 338 V CB 1.997 33.812 31.823 -0.014 0.000 1.008 338 V HN 0.258 nan 8.190 nan 0.000 0.425 339 D N 2.754 123.148 120.400 -0.009 0.000 2.344 339 D HA 0.557 5.207 4.640 0.018 0.000 0.244 339 D C 0.387 176.685 176.300 -0.003 0.000 1.134 339 D CA 0.270 54.266 54.000 -0.007 0.000 0.930 339 D CB 1.320 42.116 40.800 -0.006 0.000 1.175 339 D HN 0.836 nan 8.370 nan 0.000 0.437 340 A N 1.026 123.846 122.820 0.000 0.000 2.451 340 A HA 0.503 4.834 4.320 0.018 0.000 0.266 340 A C 1.142 178.727 177.584 0.002 0.000 1.119 340 A CA 0.231 52.271 52.037 0.004 0.000 0.786 340 A CB -0.484 18.520 19.000 0.007 0.000 1.061 340 A HN 0.833 nan 8.150 nan 0.000 0.503 341 G N 2.485 111.287 108.800 0.002 0.000 2.246 341 G HA2 -0.201 3.770 3.960 0.018 0.000 0.273 341 G HA3 -0.201 3.770 3.960 0.018 0.000 0.273 341 G C -0.110 174.787 174.900 -0.004 0.000 1.055 341 G CA 0.386 45.486 45.100 -0.001 0.000 0.851 341 G HN 1.057 nan 8.290 nan 0.000 0.500 342 D N 0.237 120.635 120.400 -0.004 0.000 2.435 342 D HA 0.454 5.105 4.640 0.018 0.000 0.230 342 D C 1.778 178.072 176.300 -0.010 0.000 1.215 342 D CA 0.580 54.576 54.000 -0.007 0.000 0.947 342 D CB 0.104 40.900 40.800 -0.005 0.000 1.048 342 D HN 0.252 nan 8.370 nan 0.000 0.512 343 G N 2.887 111.678 108.800 -0.016 0.000 2.606 343 G HA2 -0.402 3.568 3.960 0.018 0.000 0.221 343 G HA3 -0.402 3.568 3.960 0.018 0.000 0.221 343 G C 1.609 176.488 174.900 -0.034 0.000 1.152 343 G CA 1.594 46.678 45.100 -0.026 0.000 0.765 343 G HN 0.577 nan 8.290 nan 0.000 0.595 344 S N 1.316 116.999 115.700 -0.029 0.000 2.368 344 S HA 0.080 4.561 4.470 0.018 0.000 0.226 344 S C 1.649 176.239 174.600 -0.017 0.000 1.044 344 S CA 1.056 59.238 58.200 -0.031 0.000 1.062 344 S CB -0.721 62.468 63.200 -0.018 0.000 0.931 344 S HN 1.060 nan 8.310 nan 0.000 0.440 345 A N 4.234 127.054 122.820 0.000 0.000 2.450 345 A HA 0.537 4.867 4.320 0.018 0.000 0.255 345 A C -2.147 175.456 177.584 0.032 0.000 1.096 345 A CA -1.507 50.543 52.037 0.022 0.000 0.778 345 A CB -0.332 18.678 19.000 0.017 0.000 1.031 345 A HN 0.384 nan 8.150 nan 0.000 0.494 346 P HA 0.190 nan 4.420 nan 0.000 0.269 346 P C 0.725 178.055 177.300 0.049 0.000 1.215 346 P CA 0.393 63.545 63.100 0.088 0.000 0.780 346 P CB 0.882 32.683 31.700 0.169 0.000 0.898 347 A N 2.433 125.273 122.820 0.035 0.000 2.015 347 A HA 0.072 4.403 4.320 0.018 0.000 0.219 347 A C 0.700 178.298 177.584 0.022 0.000 1.163 347 A CA 1.363 53.412 52.037 0.021 0.000 0.646 347 A CB -0.273 18.732 19.000 0.007 0.000 0.806 347 A HN 0.427 nan 8.150 nan 0.000 0.448 348 V N 0.492 120.414 119.914 0.014 0.000 2.655 348 V HA 0.328 4.459 4.120 0.018 0.000 0.301 348 V C -1.115 174.968 176.094 -0.017 0.000 1.082 348 V CA -0.384 61.917 62.300 0.001 0.000 0.899 348 V CB 1.694 33.490 31.823 -0.044 0.000 1.014 348 V HN 0.310 nan 8.190 nan 0.000 0.429 349 I N 5.569 126.138 120.570 -0.001 0.000 2.307 349 I HA 0.406 4.586 4.170 0.018 0.000 0.289 349 I C -0.310 175.772 176.117 -0.059 0.000 1.021 349 I CA -0.307 60.968 61.300 -0.041 0.000 1.224 349 I CB 1.220 39.206 38.000 -0.022 0.000 1.376 349 I HN 0.353 nan 8.210 nan 0.000 0.470 350 L N 5.908 127.045 121.223 -0.143 0.000 2.305 350 L HA 0.520 4.871 4.340 0.018 0.000 0.281 350 L C 0.906 177.691 176.870 -0.142 0.000 1.085 350 L CA -0.164 54.567 54.840 -0.182 0.000 0.813 350 L CB 1.236 43.055 42.059 -0.400 0.000 1.157 350 L HN 0.688 nan 8.230 nan 0.000 0.436 351 G N 1.130 109.873 108.800 -0.095 0.000 2.642 351 G HA2 0.404 4.375 3.960 0.018 0.000 0.291 351 G HA3 0.404 4.375 3.960 0.018 0.000 0.291 351 G C 0.854 175.739 174.900 -0.026 0.000 1.345 351 G CA 0.066 45.124 45.100 -0.070 0.000 1.043 351 G HN 0.727 nan 8.290 nan 0.000 0.528 352 G N -0.387 108.438 108.800 0.042 0.000 2.402 352 G HA2 0.095 4.066 3.960 0.018 0.000 0.216 352 G HA3 0.095 4.066 3.960 0.018 0.000 0.216 352 G C 1.882 176.850 174.900 0.114 0.000 1.162 352 G CA 1.677 46.836 45.100 0.098 0.000 0.777 352 G HN 0.946 nan 8.290 nan 0.000 0.539 353 A N 0.069 122.968 122.820 0.132 0.000 2.121 353 A HA 0.034 4.365 4.320 0.018 0.000 0.218 353 A C 2.209 179.845 177.584 0.086 0.000 1.154 353 A CA 1.641 53.749 52.037 0.118 0.000 0.679 353 A CB -0.169 18.889 19.000 0.097 0.000 0.795 353 A HN 0.382 nan 8.150 nan 0.000 0.458 354 Q N -1.205 118.625 119.800 0.049 0.000 2.403 354 Q HA 0.285 4.636 4.340 0.018 0.000 0.203 354 Q C 1.405 177.414 176.000 0.015 0.000 0.932 354 Q CA 0.613 56.451 55.803 0.059 0.000 0.945 354 Q CB 0.104 28.832 28.738 -0.016 0.000 1.045 354 Q HN 0.722 nan 8.270 nan 0.000 0.511 355 M N -0.807 118.781 119.600 -0.021 0.000 2.292 355 M HA 0.160 4.651 4.480 0.018 0.000 0.286 355 M C -0.354 175.968 176.300 0.038 0.000 1.002 355 M CA 0.010 55.244 55.300 -0.110 0.000 1.029 355 M CB 0.984 33.574 32.600 -0.018 0.000 1.537 355 M HN 0.032 nan 8.290 nan 0.000 0.543 356 E N 2.029 122.284 120.200 0.092 0.000 2.414 356 E HA -0.081 4.280 4.350 0.018 0.000 0.263 356 E C -0.228 176.476 176.600 0.173 0.000 1.000 356 E CA 0.265 56.729 56.400 0.106 0.000 0.914 356 E CB 0.302 30.073 29.700 0.119 0.000 0.948 356 E HN 0.160 nan 8.360 nan 0.000 0.444 357 D N 0.732 121.159 120.400 0.045 0.000 3.059 357 D HA -0.215 4.436 4.640 0.018 0.000 0.220 357 D C -0.795 175.392 176.300 -0.189 0.000 1.169 357 D CA 1.144 55.080 54.000 -0.108 0.000 0.902 357 D CB -1.235 39.474 40.800 -0.152 0.000 1.116 357 D HN 0.193 nan 8.370 nan 0.000 0.417 358 F N 0.058 119.853 119.950 -0.258 0.000 2.420 358 F HA 0.395 4.932 4.527 0.018 0.000 0.342 358 F C 0.800 176.445 175.800 -0.259 0.000 1.113 358 F CA -0.958 56.849 58.000 -0.322 0.000 1.059 358 F CB 1.437 40.201 39.000 -0.393 0.000 1.128 358 F HN -0.349 nan 8.300 nan 0.000 0.475 359 V N 5.533 125.366 119.914 -0.136 0.000 2.427 359 V HA 0.203 4.334 4.120 0.018 0.000 0.268 359 V C -0.000 176.057 176.094 -0.061 0.000 1.046 359 V CA -0.393 61.866 62.300 -0.068 0.000 0.970 359 V CB 0.577 32.364 31.823 -0.060 0.000 1.001 359 V HN 0.488 nan 8.190 nan 0.000 0.476 360 L N 4.543 125.745 121.223 -0.036 0.000 2.316 360 L HA 0.491 4.842 4.340 0.018 0.000 0.280 360 L C -0.411 176.350 176.870 -0.181 0.000 1.006 360 L CA -0.443 54.308 54.840 -0.148 0.000 0.836 360 L CB 1.703 43.697 42.059 -0.108 0.000 1.221 360 L HN 0.525 nan 8.230 nan 0.000 0.418 361 D N 3.617 123.869 120.400 -0.247 0.000 2.396 361 D HA 0.231 4.881 4.640 0.018 0.000 0.225 361 D C -0.867 175.275 176.300 -0.263 0.000 1.121 361 D CA -0.223 53.680 54.000 -0.162 0.000 0.853 361 D CB 0.505 41.278 40.800 -0.045 0.000 1.043 361 D HN 0.058 nan 8.370 nan 0.000 0.500 362 F N 2.670 122.354 119.950 -0.443 0.000 2.377 362 F HA 0.174 4.713 4.527 0.020 0.000 0.360 362 F C 0.848 176.496 175.800 -0.254 0.000 1.147 362 F CA -0.711 56.974 58.000 -0.524 0.000 1.170 362 F CB 0.679 38.916 39.000 -1.272 0.000 1.339 362 F HN 0.171 nan 8.300 nan 0.000 0.552 363 D N 4.937 125.377 120.400 0.067 0.000 2.485 363 D HA 0.149 4.800 4.640 0.018 0.000 0.221 363 D C 1.028 177.414 176.300 0.142 0.000 1.112 363 D CA -0.153 53.913 54.000 0.110 0.000 0.911 363 D CB 0.662 41.521 40.800 0.098 0.000 1.019 363 D HN 0.343 nan 8.370 nan 0.000 0.516 364 M N 1.628 121.341 119.600 0.190 0.000 2.200 364 M HA -0.060 4.431 4.480 0.018 0.000 0.265 364 M C 1.444 177.829 176.300 0.142 0.000 1.066 364 M CA 0.977 56.401 55.300 0.206 0.000 1.127 364 M CB -0.531 32.224 32.600 0.260 0.000 1.379 364 M HN 0.367 nan 8.290 nan 0.000 0.420 365 E N 1.103 121.375 120.200 0.120 0.000 2.118 365 E HA -0.170 4.191 4.350 0.018 0.000 0.195 365 E C 1.339 177.977 176.600 0.064 0.000 0.992 365 E CA 1.126 57.577 56.400 0.085 0.000 0.804 365 E CB -0.109 29.635 29.700 0.074 0.000 0.741 365 E HN 0.531 nan 8.360 nan 0.000 0.458 366 K N 0.142 120.576 120.400 0.057 0.000 2.399 366 K HA 0.129 4.460 4.320 0.018 0.000 0.204 366 K C -0.520 176.105 176.600 0.043 0.000 1.023 366 K CA -0.103 56.201 56.287 0.029 0.000 1.127 366 K CB 0.565 33.056 32.500 -0.016 0.000 0.856 366 K HN -0.089 nan 8.250 nan 0.000 0.514 367 K N 1.643 122.090 120.400 0.078 0.000 3.419 367 K HA -0.234 4.096 4.320 0.018 0.000 0.272 367 K C -0.879 175.780 176.600 0.097 0.000 0.973 367 K CA 0.714 57.060 56.287 0.098 0.000 0.749 367 K CB -1.191 31.359 32.500 0.082 0.000 1.403 367 K HN 0.442 nan 8.250 nan 0.000 0.456 368 R N -0.605 119.959 120.500 0.108 0.000 2.680 368 R HA 0.593 4.943 4.340 0.018 0.000 0.269 368 R C -1.791 174.593 176.300 0.139 0.000 1.026 368 R CA -1.303 54.877 56.100 0.134 0.000 0.889 368 R CB 1.041 31.411 30.300 0.117 0.000 1.241 368 R HN 0.026 nan 8.270 nan 0.000 0.463 369 L N 1.703 123.009 121.223 0.139 0.000 2.319 369 L HA 0.620 4.971 4.340 0.018 0.000 0.281 369 L C -0.258 176.668 176.870 0.093 0.000 1.005 369 L CA 0.056 54.876 54.840 -0.033 0.000 0.828 369 L CB 1.785 43.750 42.059 -0.157 0.000 1.227 369 L HN 0.883 nan 8.230 nan 0.000 0.415 370 G N 4.566 113.317 108.800 -0.082 0.000 2.403 370 G HA2 0.460 4.430 3.960 0.018 0.000 0.259 370 G HA3 0.460 4.430 3.960 0.018 0.000 0.259 370 G C -1.030 173.698 174.900 -0.287 0.000 1.244 370 G CA -0.258 44.464 45.100 -0.630 0.000 0.849 370 G HN 0.674 nan 8.290 nan 0.000 0.532 371 F N 1.035 120.709 119.950 -0.460 0.000 2.578 371 F HA 0.790 5.328 4.527 0.018 0.000 0.311 371 F C -1.490 174.095 175.800 -0.358 0.000 1.094 371 F CA -2.126 55.664 58.000 -0.350 0.000 0.923 371 F CB 2.178 40.994 39.000 -0.306 0.000 1.230 371 F HN 0.458 nan 8.300 nan 0.000 0.450 372 L N 3.780 124.811 121.223 -0.321 0.000 2.580 372 L HA 0.479 4.830 4.340 0.018 0.000 0.266 372 L C -0.810 175.663 176.870 -0.661 0.000 0.955 372 L CA -0.647 53.904 54.840 -0.482 0.000 0.886 372 L CB 1.877 43.699 42.059 -0.395 0.000 1.263 372 L HN 0.924 nan 8.230 nan 0.000 0.406 373 R N 4.796 124.736 120.500 -0.934 0.000 2.370 373 R HA 0.458 4.809 4.340 0.018 0.000 0.309 373 R C -0.846 174.960 176.300 -0.823 0.000 1.059 373 R CA -0.322 55.003 56.100 -1.293 0.000 0.981 373 R CB 0.359 29.915 30.300 -1.240 0.000 0.972 373 R HN 0.774 nan 8.270 nan 0.000 0.437 374 L N 6.546 127.296 121.223 -0.787 0.000 2.464 374 L HA 0.293 4.643 4.340 0.018 0.000 0.264 374 L C -1.667 174.716 176.870 -0.813 0.000 1.199 374 L CA -2.069 52.285 54.840 -0.810 0.000 0.818 374 L CB 0.613 42.183 42.059 -0.815 0.000 1.102 374 L HN 0.586 nan 8.230 nan 0.000 0.473 375 P HA -0.057 nan 4.420 nan 0.000 0.267 375 P C 0.026 176.806 177.300 -0.866 0.000 1.201 375 P CA -0.002 62.481 63.100 -1.029 0.000 0.775 375 P CB 0.324 31.053 31.700 -1.618 0.000 0.854 376 H N 1.319 120.111 119.070 -0.464 0.000 2.489 376 H HA -0.154 4.412 4.556 0.017 0.000 0.295 376 H C 1.019 176.229 175.328 -0.197 0.000 1.082 376 H CA 1.488 57.378 56.048 -0.262 0.000 1.295 376 H CB -1.410 28.285 29.762 -0.112 0.000 1.380 376 H HN 0.479 nan 8.280 nan 0.000 0.548 377 F N -1.037 118.773 119.950 -0.233 0.000 2.765 377 F HA 0.454 4.992 4.527 0.018 0.000 0.302 377 F C 0.551 176.332 175.800 -0.031 0.000 1.111 377 F CA -0.045 57.966 58.000 0.019 0.000 1.359 377 F CB -0.224 38.740 39.000 -0.060 0.000 1.097 377 F HN 0.240 nan 8.300 nan 0.000 0.577 378 T N -0.944 113.380 114.554 -0.383 0.000 2.669 378 T HA 0.835 5.196 4.350 0.018 0.000 0.283 378 T C -0.631 173.932 174.700 -0.230 0.000 1.019 378 T CA -0.124 61.863 62.100 -0.188 0.000 1.039 378 T CB 1.387 70.166 68.868 -0.148 0.000 1.374 378 T HN 0.407 nan 8.240 nan 0.000 0.523 379 G N -0.824 107.884 108.800 -0.153 0.000 2.550 379 G HA2 0.396 4.366 3.960 0.018 0.000 0.293 379 G HA3 0.396 4.366 3.960 0.018 0.000 0.293 379 G C 0.793 175.646 174.900 -0.078 0.000 1.402 379 G CA 0.041 45.052 45.100 -0.148 0.000 0.784 379 G HN 0.856 nan 8.290 nan 0.000 0.482 380 c N 0.328 118.894 118.600 -0.057 0.000 2.409 380 c HA -0.017 4.563 4.570 0.018 0.000 0.284 380 c C 3.102 177.409 174.090 0.361 0.000 1.354 380 c CA 1.801 58.209 56.329 0.131 0.000 1.787 380 c CB -1.065 41.498 42.510 0.090 0.000 1.900 380 c HN 0.860 nan 8.230 nan 0.000 0.520 381 S N 0.767 116.616 115.700 0.248 0.000 2.603 381 S HA -0.047 4.433 4.470 0.018 0.000 0.220 381 S C 1.447 176.229 174.600 0.302 0.000 0.967 381 S CA 0.951 59.302 58.200 0.251 0.000 0.920 381 S CB -0.516 62.784 63.200 0.166 0.000 0.773 381 S HN 0.729 nan 8.310 nan 0.000 0.529 382 S N 0.385 116.322 115.700 0.396 0.000 2.650 382 S HA 0.243 4.723 4.470 0.018 0.000 0.219 382 S C 0.051 174.882 174.600 0.385 0.000 0.960 382 S CA -0.809 57.622 58.200 0.386 0.000 0.925 382 S CB -0.943 62.520 63.200 0.439 0.000 0.775 382 S HN 0.504 nan 8.310 nan 0.000 0.525 383 F N 2.933 123.007 119.950 0.208 0.000 2.495 383 F HA 0.520 5.059 4.527 0.020 0.000 0.365 383 F C 0.521 176.286 175.800 -0.059 0.000 1.090 383 F CA 0.405 58.323 58.000 -0.135 0.000 1.235 383 F CB 0.290 39.179 39.000 -0.185 0.000 1.119 383 F HN 0.283 nan 8.300 nan 0.000 0.562 384 N N 3.269 121.639 118.700 -0.550 0.000 3.142 384 N HA -0.096 4.655 4.740 0.018 0.000 0.286 384 N C -1.552 173.924 175.510 -0.058 0.000 1.214 384 N CA -0.501 52.380 53.050 -0.281 0.000 0.728 384 N CB -0.770 37.748 38.487 0.051 0.000 1.711 384 N HN 0.411 nan 8.380 nan 0.000 0.301 385 F N 2.590 122.473 119.950 -0.112 0.000 2.894 385 F HA 0.697 5.235 4.527 0.019 0.000 0.310 385 F C 1.229 176.992 175.800 -0.062 0.000 1.204 385 F CA 0.232 58.182 58.000 -0.083 0.000 1.290 385 F CB -1.161 37.818 39.000 -0.037 0.000 1.317 385 F HN 0.609 nan 8.300 nan 0.000 0.545 386 A N 0.000 122.786 122.820 -0.057 0.000 2.254 386 A HA 0.000 4.331 4.320 0.018 0.000 0.244 386 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 386 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486