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 2bgh_1_A DATA FIRST_RESID 4 DATA SEQUENCE QMEKVSEELI LPSSPTPQSL KcYKISHLDQ LLLTCHIPFI LFYPNPLDSN DATA SEQUENCE LDPAQTSQHL KQSLSKVLTH FYPLAGRINV NSSVDcNDSG VPFVEARVQA DATA SEQUENCE QLSQAIQNVV ELEKLDQYLP SAAYPGGKIE VNEDVPLAVK ISFFECGGTA DATA SEQUENCE IGVNLSHKIA DVLSLATFLN AWTATCRGET EIVLPNFDLA ARHFPPVDNT DATA SEQUENCE PSPELVPDEN VVMKRFVFDK EKIGALRAQA SXXXXXKNFS RVQLVVAYIW DATA SEQUENCE KHVIDVTRAK YGAKNKFVVV QAVNLRSRMN PPLPHYAMGN IATLLFAAVD DATA SEQUENCE AEWDKDFPDL IGPLRTSLEK TEDDHNHELL KGMTCLYELE PQELLSFTSW DATA SEQUENCE CRLGFYDLDF GWGKPLSACT TTFPKRNAAL LMDTRSGDGV EAWLPMAEDE DATA SEQUENCE MAMLPVELLS LVDSDFSK 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 5 M N 1.112 120.688 119.600 -0.041 0.000 2.598 5 M HA 0.799 5.292 4.480 0.020 0.000 0.317 5 M C -0.409 175.869 176.300 -0.037 0.000 1.179 5 M CA -0.690 54.578 55.300 -0.054 0.000 0.936 5 M CB 2.375 34.920 32.600 -0.091 0.000 1.713 5 M HN 0.327 nan 8.290 nan 0.000 0.460 6 E N 1.317 121.501 120.200 -0.027 0.000 2.222 6 E HA 0.421 4.784 4.350 0.020 0.000 0.267 6 E C -1.464 175.132 176.600 -0.007 0.000 0.884 6 E CA -1.104 55.287 56.400 -0.016 0.000 0.764 6 E CB 2.129 31.824 29.700 -0.009 0.000 1.169 6 E HN 0.698 nan 8.360 nan 0.000 0.413 7 K N 2.865 123.262 120.400 -0.004 0.000 2.368 7 K HA 0.074 4.406 4.320 0.020 0.000 0.282 7 K C 0.201 176.812 176.600 0.017 0.000 1.035 7 K CA -0.081 56.211 56.287 0.008 0.000 0.973 7 K CB 1.261 33.764 32.500 0.005 0.000 0.957 7 K HN 0.575 nan 8.250 nan 0.000 0.474 8 V N 2.098 122.032 119.914 0.034 0.000 2.685 8 V HA -0.048 4.084 4.120 0.020 0.000 0.244 8 V C 0.231 176.346 176.094 0.035 0.000 1.054 8 V CA 1.190 63.509 62.300 0.032 0.000 1.076 8 V CB 0.284 32.132 31.823 0.042 0.000 0.725 8 V HN 0.984 nan 8.190 nan 0.000 0.467 9 S N -1.100 114.632 115.700 0.055 0.000 2.597 9 S HA 0.541 5.023 4.470 0.020 0.000 0.274 9 S C -1.260 173.388 174.600 0.080 0.000 1.132 9 S CA -0.812 57.423 58.200 0.059 0.000 0.835 9 S CB 2.483 65.722 63.200 0.065 0.000 1.092 9 S HN 0.292 nan 8.310 nan 0.000 0.457 10 E N 0.103 120.345 120.200 0.070 0.000 2.275 10 E HA 0.573 4.935 4.350 0.020 0.000 0.270 10 E C -1.434 175.214 176.600 0.080 0.000 0.882 10 E CA -0.460 55.991 56.400 0.085 0.000 0.758 10 E CB 1.682 31.413 29.700 0.053 0.000 1.195 10 E HN 0.711 nan 8.360 nan 0.000 0.419 11 E N 2.915 123.182 120.200 0.112 0.000 2.416 11 E HA 0.430 4.793 4.350 0.020 0.000 0.273 11 E C -1.000 175.653 176.600 0.089 0.000 0.935 11 E CA -0.928 55.517 56.400 0.075 0.000 0.784 11 E CB 2.031 31.759 29.700 0.047 0.000 1.301 11 E HN 0.342 nan 8.360 nan 0.000 0.454 12 L N 2.310 123.561 121.223 0.047 0.000 2.287 12 L HA 0.385 4.737 4.340 0.020 0.000 0.287 12 L C -0.579 176.304 176.870 0.021 0.000 1.022 12 L CA -0.951 53.913 54.840 0.040 0.000 0.814 12 L CB 0.697 42.768 42.059 0.019 0.000 1.217 12 L HN 0.323 nan 8.230 nan 0.000 0.420 13 I N 4.807 125.395 120.570 0.030 0.000 2.352 13 I HA 0.275 4.457 4.170 0.020 0.000 0.290 13 I C 0.300 176.412 176.117 -0.008 0.000 1.036 13 I CA -0.103 61.193 61.300 -0.007 0.000 1.336 13 I CB 0.778 38.773 38.000 -0.009 0.000 1.407 13 I HN 0.473 nan 8.210 nan 0.000 0.497 14 L N 7.870 129.086 121.223 -0.012 0.000 2.375 14 L HA 0.464 4.817 4.340 0.020 0.000 0.268 14 L C -1.966 174.905 176.870 0.001 0.000 1.058 14 L CA -1.813 53.024 54.840 -0.005 0.000 0.803 14 L CB 1.455 43.510 42.059 -0.006 0.000 1.212 14 L HN 0.334 nan 8.230 nan 0.000 0.451 15 P HA 0.003 nan 4.420 nan 0.000 0.269 15 P C 0.280 177.582 177.300 0.003 0.000 1.209 15 P CA -0.162 62.951 63.100 0.021 0.000 0.776 15 P CB 0.728 32.451 31.700 0.038 0.000 0.876 16 S N 0.816 116.516 115.700 -0.000 0.000 2.423 16 S HA -0.058 4.425 4.470 0.020 0.000 0.231 16 S C 0.891 175.482 174.600 -0.014 0.000 1.014 16 S CA 0.563 58.760 58.200 -0.004 0.000 0.965 16 S CB -0.734 62.469 63.200 0.004 0.000 0.785 16 S HN 0.655 nan 8.310 nan 0.000 0.495 17 S N 1.425 117.110 115.700 -0.024 0.000 2.502 17 S HA 0.686 5.169 4.470 0.020 0.000 0.304 17 S C -3.218 171.358 174.600 -0.039 0.000 1.097 17 S CA -1.818 56.363 58.200 -0.031 0.000 1.045 17 S CB 1.300 64.478 63.200 -0.036 0.000 1.019 17 S HN -0.022 nan 8.310 nan 0.000 0.481 18 P HA 0.088 nan 4.420 nan 0.000 0.266 18 P C -0.282 176.972 177.300 -0.076 0.000 1.186 18 P CA 0.145 63.220 63.100 -0.043 0.000 0.767 18 P CB 0.070 31.748 31.700 -0.037 0.000 0.820 19 T N 4.639 119.141 114.554 -0.087 0.000 2.799 19 T HA 0.188 4.551 4.350 0.020 0.000 0.296 19 T C -2.061 172.550 174.700 -0.149 0.000 0.947 19 T CA -0.859 61.137 62.100 -0.174 0.000 1.141 19 T CB -0.602 68.166 68.868 -0.166 0.000 0.891 19 T HN 0.289 nan 8.240 nan 0.000 0.533 20 P HA 0.088 nan 4.420 nan 0.000 0.261 20 P C 0.826 178.061 177.300 -0.107 0.000 1.183 20 P CA -0.110 62.917 63.100 -0.120 0.000 0.761 20 P CB 0.510 32.136 31.700 -0.124 0.000 0.785 21 Q N 2.200 121.959 119.800 -0.068 0.000 2.290 21 Q HA -0.208 4.144 4.340 0.020 0.000 0.211 21 Q C 1.739 177.711 176.000 -0.047 0.000 0.991 21 Q CA 2.045 57.819 55.803 -0.048 0.000 0.893 21 Q CB -0.694 28.025 28.738 -0.033 0.000 0.913 21 Q HN 0.412 nan 8.270 nan 0.000 0.428 22 S N -0.544 115.122 115.700 -0.055 0.000 2.399 22 S HA -0.078 4.404 4.470 0.020 0.000 0.231 22 S C 1.449 176.018 174.600 -0.051 0.000 1.022 22 S CA 0.657 58.829 58.200 -0.047 0.000 0.983 22 S CB -0.160 63.013 63.200 -0.046 0.000 0.803 22 S HN 0.357 nan 8.310 nan 0.000 0.480 23 L N 0.808 121.973 121.223 -0.097 0.000 2.376 23 L HA 0.151 4.503 4.340 0.020 0.000 0.219 23 L C 0.078 176.941 176.870 -0.011 0.000 1.133 23 L CA 1.167 55.934 54.840 -0.123 0.000 0.816 23 L CB -0.738 41.109 42.059 -0.353 0.000 0.933 23 L HN 0.346 nan 8.230 nan 0.000 0.449 24 K N -0.691 119.726 120.400 0.027 0.000 5.562 24 K HA -0.155 4.178 4.320 0.020 0.000 0.886 24 K C -0.344 176.360 176.600 0.173 0.000 2.047 24 K CA -0.017 56.319 56.287 0.081 0.000 1.538 24 K CB -1.056 31.490 32.500 0.076 0.000 2.666 24 K HN 0.241 nan 8.250 nan 0.000 0.211 25 c N 3.595 122.270 118.600 0.125 0.000 2.480 25 c HA 0.312 4.894 4.570 0.020 0.000 0.358 25 c C 0.416 174.530 174.090 0.040 0.000 1.309 25 c CA -0.557 55.835 56.329 0.104 0.000 2.465 25 c CB 0.165 42.717 42.510 0.069 0.000 2.379 25 c HN 0.690 nan 8.230 nan 0.000 0.642 26 Y N 2.770 122.962 120.300 -0.180 0.000 2.805 26 Y HA 0.108 4.670 4.550 0.020 0.000 0.331 26 Y C 0.567 176.469 175.900 0.004 0.000 1.241 26 Y CA 0.784 58.831 58.100 -0.088 0.000 1.546 26 Y CB 0.173 38.556 38.460 -0.129 0.000 1.248 26 Y HN 0.551 nan 8.280 nan 0.000 0.559 27 K N 7.347 127.426 120.400 -0.535 0.000 2.201 27 K HA 0.277 4.609 4.320 0.020 0.000 0.278 27 K C -0.705 175.471 176.600 -0.707 0.000 1.027 27 K CA -0.734 55.291 56.287 -0.436 0.000 0.909 27 K CB 0.982 33.344 32.500 -0.231 0.000 1.062 27 K HN 0.547 nan 8.250 nan 0.000 0.465 28 I N 3.079 123.450 120.570 -0.330 0.000 2.471 28 I HA -0.034 4.148 4.170 0.020 0.000 0.286 28 I C 1.140 177.218 176.117 -0.065 0.000 1.079 28 I CA 0.353 61.561 61.300 -0.153 0.000 1.398 28 I CB 0.461 38.466 38.000 0.009 0.000 1.403 28 I HN 0.695 nan 8.210 nan 0.000 0.530 29 S N 5.447 121.161 115.700 0.024 0.000 2.707 29 S HA 0.222 4.704 4.470 0.020 0.000 0.276 29 S C 1.291 175.994 174.600 0.171 0.000 1.179 29 S CA -0.395 57.877 58.200 0.122 0.000 0.992 29 S CB 1.263 64.587 63.200 0.207 0.000 1.030 29 S HN 0.725 nan 8.310 nan 0.000 0.554 30 H N 0.353 119.481 119.070 0.098 0.000 2.319 30 H HA -0.072 4.494 4.556 0.017 0.000 0.299 30 H C 1.635 176.986 175.328 0.038 0.000 1.092 30 H CA 2.063 58.156 56.048 0.075 0.000 1.302 30 H CB -0.177 29.648 29.762 0.106 0.000 1.373 30 H HN 0.570 nan 8.280 nan 0.000 0.497 31 L N 0.565 121.761 121.223 -0.046 0.000 2.012 31 L HA -0.214 4.138 4.340 0.020 0.000 0.210 31 L C 2.299 179.119 176.870 -0.083 0.000 1.073 31 L CA 1.299 56.033 54.840 -0.175 0.000 0.748 31 L CB -0.549 41.350 42.059 -0.267 0.000 0.891 31 L HN 0.329 nan 8.230 nan 0.000 0.431 32 D N 0.051 120.464 120.400 0.022 0.000 2.133 32 D HA -0.224 4.429 4.640 0.020 0.000 0.195 32 D C 2.267 178.590 176.300 0.039 0.000 0.997 32 D CA 1.274 55.317 54.000 0.072 0.000 0.840 32 D CB -0.237 40.665 40.800 0.170 0.000 0.947 32 D HN 0.476 nan 8.370 nan 0.000 0.452 33 Q N -0.108 119.712 119.800 0.033 0.000 2.170 33 Q HA -0.024 4.329 4.340 0.020 0.000 0.203 33 Q C 2.289 178.286 176.000 -0.005 0.000 0.976 33 Q CA 0.567 56.392 55.803 0.037 0.000 0.858 33 Q CB 0.009 28.798 28.738 0.086 0.000 0.907 33 Q HN 0.344 nan 8.270 nan 0.000 0.433 34 L N 0.216 121.397 121.223 -0.069 0.000 2.492 34 L HA 0.053 4.405 4.340 0.020 0.000 0.223 34 L C 0.696 177.529 176.870 -0.062 0.000 1.132 34 L CA -0.066 54.726 54.840 -0.080 0.000 0.850 34 L CB 0.005 41.967 42.059 -0.162 0.000 0.966 34 L HN 0.156 nan 8.230 nan 0.000 0.454 35 L N -0.364 120.819 121.223 -0.066 0.000 2.439 35 L HA 0.275 4.628 4.340 0.020 0.000 0.259 35 L C 0.170 177.011 176.870 -0.048 0.000 1.129 35 L CA -0.333 54.443 54.840 -0.106 0.000 0.803 35 L CB 1.061 43.023 42.059 -0.162 0.000 1.161 35 L HN -0.088 nan 8.230 nan 0.000 0.462 36 L N 0.083 121.271 121.223 -0.057 0.000 2.464 36 L HA 0.134 4.487 4.340 0.020 0.000 0.264 36 L C 1.220 178.116 176.870 0.044 0.000 1.199 36 L CA -0.105 54.751 54.840 0.027 0.000 0.818 36 L CB 0.488 42.604 42.059 0.094 0.000 1.102 36 L HN 0.743 nan 8.230 nan 0.000 0.473 37 T N -3.160 111.414 114.554 0.033 0.000 3.219 37 T HA 0.108 4.471 4.350 0.020 0.000 0.249 37 T C 0.582 175.218 174.700 -0.108 0.000 1.099 37 T CA -0.500 61.595 62.100 -0.009 0.000 0.988 37 T CB -0.630 68.229 68.868 -0.015 0.000 0.999 37 T HN 0.437 nan 8.240 nan 0.000 0.550 38 C N 2.017 121.312 119.300 -0.008 0.000 2.639 38 C HA 0.403 4.875 4.460 0.020 0.000 0.360 38 C C 0.874 175.774 174.990 -0.150 0.000 1.351 38 C CA -0.729 58.256 59.018 -0.055 0.000 2.408 38 C CB -0.219 27.702 27.740 0.302 0.000 2.517 38 C HN 0.635 nan 8.230 nan 0.000 0.696 39 H N -0.568 118.486 119.070 -0.027 0.000 2.525 39 H HA 0.496 5.064 4.556 0.020 0.000 0.340 39 H C -0.379 174.909 175.328 -0.067 0.000 1.168 39 H CA -0.657 55.356 56.048 -0.059 0.000 1.247 39 H CB 0.631 30.327 29.762 -0.110 0.000 1.568 39 H HN 0.450 nan 8.280 nan 0.000 0.536 40 I N 4.317 124.942 120.570 0.090 0.000 2.363 40 I HA 0.139 4.321 4.170 0.020 0.000 0.292 40 I C -2.229 173.953 176.117 0.107 0.000 1.075 40 I CA -1.772 59.581 61.300 0.089 0.000 1.333 40 I CB 0.578 38.530 38.000 -0.080 0.000 1.415 40 I HN 0.314 nan 8.210 nan 0.000 0.502 41 P HA 0.313 nan 4.420 nan 0.000 0.296 41 P C -1.110 176.353 177.300 0.271 0.000 1.306 41 P CA -0.374 62.805 63.100 0.132 0.000 0.818 41 P CB 0.929 32.669 31.700 0.067 0.000 0.969 42 F N 4.106 124.046 119.950 -0.017 0.000 2.561 42 F HA 0.638 5.177 4.527 0.021 0.000 0.313 42 F C -1.500 174.206 175.800 -0.158 0.000 1.126 42 F CA -0.863 57.091 58.000 -0.077 0.000 0.918 42 F CB 1.346 40.201 39.000 -0.242 0.000 1.199 42 F HN 0.121 nan 8.300 nan 0.000 0.444 43 I N 6.928 126.981 120.570 -0.861 0.000 2.534 43 I HA 0.342 4.524 4.170 0.020 0.000 0.288 43 I C -1.579 173.937 176.117 -1.001 0.000 1.077 43 I CA -0.858 59.978 61.300 -0.774 0.000 1.051 43 I CB 1.842 39.476 38.000 -0.611 0.000 1.234 43 I HN 0.331 nan 8.210 nan 0.000 0.425 44 L N 6.294 127.026 121.223 -0.818 0.000 2.329 44 L HA 0.558 4.910 4.340 0.020 0.000 0.279 44 L C -0.797 175.650 176.870 -0.706 0.000 1.014 44 L CA -0.444 53.977 54.840 -0.698 0.000 0.814 44 L CB 1.218 43.027 42.059 -0.418 0.000 1.257 44 L HN 0.354 nan 8.230 nan 0.000 0.424 45 F N 2.943 122.650 119.950 -0.405 0.000 2.444 45 F HA 0.487 5.026 4.527 0.021 0.000 0.342 45 F C -0.394 175.204 175.800 -0.336 0.000 1.121 45 F CA -0.591 57.238 58.000 -0.285 0.000 0.997 45 F CB 1.345 40.183 39.000 -0.270 0.000 1.130 45 F HN 0.245 nan 8.300 nan 0.000 0.454 46 Y N 3.820 124.202 120.300 0.137 0.000 2.377 46 Y HA 0.433 4.995 4.550 0.020 0.000 0.339 46 Y C -2.087 173.880 175.900 0.111 0.000 1.011 46 Y CA -2.439 55.748 58.100 0.146 0.000 1.093 46 Y CB 1.279 39.876 38.460 0.228 0.000 1.201 46 Y HN 0.356 nan 8.280 nan 0.000 0.455 47 P HA -0.052 nan 4.420 nan 0.000 0.277 47 P C -0.615 176.791 177.300 0.177 0.000 1.276 47 P CA -0.445 62.739 63.100 0.140 0.000 0.788 47 P CB 0.710 32.475 31.700 0.108 0.000 1.114 48 N N 0.828 119.597 118.700 0.115 0.000 2.452 48 N HA 0.096 4.848 4.740 0.020 0.000 0.266 48 N C -2.015 173.565 175.510 0.118 0.000 1.175 48 N CA -0.966 52.148 53.050 0.108 0.000 0.945 48 N CB -0.252 38.282 38.487 0.080 0.000 1.063 48 N HN 0.145 nan 8.380 nan 0.000 0.472 49 P HA 0.010 nan 4.420 nan 0.000 0.268 49 P C 0.334 177.696 177.300 0.104 0.000 1.208 49 P CA -0.091 63.102 63.100 0.156 0.000 0.777 49 P CB 0.679 32.479 31.700 0.167 0.000 0.875 50 L N 0.437 121.721 121.223 0.102 0.000 2.463 50 L HA 0.092 4.444 4.340 0.020 0.000 0.219 50 L C 1.167 178.076 176.870 0.065 0.000 1.088 50 L CA 1.156 56.039 54.840 0.073 0.000 0.849 50 L CB -0.620 41.477 42.059 0.064 0.000 1.012 50 L HN 0.236 nan 8.230 nan 0.000 0.468 51 D N -0.574 119.872 120.400 0.078 0.000 2.197 51 D HA 0.000 4.652 4.640 0.020 0.000 0.212 51 D C 0.956 177.292 176.300 0.061 0.000 0.963 51 D CA 0.772 54.812 54.000 0.067 0.000 0.864 51 D CB 0.035 40.879 40.800 0.073 0.000 1.009 51 D HN 0.269 nan 8.370 nan 0.000 0.479 52 S N -0.358 115.385 115.700 0.072 0.000 2.687 52 S HA 0.454 4.936 4.470 0.020 0.000 0.283 52 S C -0.125 174.489 174.600 0.023 0.000 1.170 52 S CA -0.907 57.324 58.200 0.051 0.000 1.008 52 S CB 1.657 64.896 63.200 0.065 0.000 1.026 52 S HN 0.048 nan 8.310 nan 0.000 0.541 53 N N -0.043 118.661 118.700 0.007 0.000 2.622 53 N HA 0.314 5.066 4.740 0.020 0.000 0.304 53 N C -1.679 173.816 175.510 -0.025 0.000 1.844 53 N CA -0.207 52.840 53.050 -0.006 0.000 0.886 53 N CB -0.151 38.338 38.487 0.004 0.000 1.366 53 N HN 0.479 nan 8.380 nan 0.000 0.491 54 L N 0.862 122.054 121.223 -0.052 0.000 2.367 54 L HA 0.262 4.615 4.340 0.020 0.000 0.275 54 L C 0.673 177.485 176.870 -0.097 0.000 1.129 54 L CA -0.029 54.769 54.840 -0.071 0.000 0.839 54 L CB 0.542 42.540 42.059 -0.102 0.000 1.133 54 L HN 0.276 nan 8.230 nan 0.000 0.453 55 D N 5.356 125.696 120.400 -0.101 0.000 2.472 55 D HA -0.032 4.621 4.640 0.020 0.000 0.237 55 D C -1.584 174.571 176.300 -0.242 0.000 1.141 55 D CA -1.078 52.833 54.000 -0.148 0.000 0.875 55 D CB 1.484 42.207 40.800 -0.129 0.000 1.192 55 D HN 0.311 nan 8.370 nan 0.000 0.450 56 P HA -0.252 nan 4.420 nan 0.000 0.219 56 P C 0.954 177.927 177.300 -0.545 0.000 1.158 56 P CA 2.519 65.056 63.100 -0.939 0.000 0.895 56 P CB 0.019 30.994 31.700 -1.209 0.000 0.792 57 A N -0.660 121.955 122.820 -0.341 0.000 1.892 57 A HA -0.320 4.012 4.320 0.020 0.000 0.218 57 A C 2.282 179.782 177.584 -0.140 0.000 1.188 57 A CA 2.219 54.139 52.037 -0.196 0.000 0.631 57 A CB -1.479 17.430 19.000 -0.151 0.000 0.822 57 A HN 0.249 nan 8.150 nan 0.000 0.447 58 Q N -1.109 118.608 119.800 -0.138 0.000 2.050 58 Q HA -0.125 4.227 4.340 0.020 0.000 0.202 58 Q C 2.272 178.232 176.000 -0.068 0.000 0.980 58 Q CA 1.988 57.720 55.803 -0.117 0.000 0.840 58 Q CB -0.461 28.226 28.738 -0.084 0.000 0.898 58 Q HN 0.703 nan 8.270 nan 0.000 0.424 59 T N 0.457 114.973 114.554 -0.063 0.000 2.684 59 T HA -0.152 4.210 4.350 0.020 0.000 0.267 59 T C 2.113 176.888 174.700 0.125 0.000 1.036 59 T CA 1.504 63.575 62.100 -0.049 0.000 1.148 59 T CB -0.271 68.551 68.868 -0.077 0.000 0.863 59 T HN 0.166 nan 8.240 nan 0.000 0.436 60 S N 0.983 116.786 115.700 0.172 0.000 2.368 60 S HA -0.166 4.316 4.470 0.020 0.000 0.225 60 S C 2.178 176.816 174.600 0.063 0.000 1.030 60 S CA 1.317 59.640 58.200 0.206 0.000 0.999 60 S CB -0.367 62.953 63.200 0.200 0.000 0.844 60 S HN 0.605 nan 8.310 nan 0.000 0.459 61 Q N 0.502 120.290 119.800 -0.020 0.000 2.061 61 Q HA -0.222 4.131 4.340 0.020 0.000 0.204 61 Q C 1.901 177.885 176.000 -0.026 0.000 0.984 61 Q CA 1.543 57.297 55.803 -0.081 0.000 0.846 61 Q CB -0.214 28.430 28.738 -0.156 0.000 0.902 61 Q HN 0.569 nan 8.270 nan 0.000 0.421 62 H N 0.286 119.409 119.070 0.088 0.000 2.352 62 H HA -0.145 4.423 4.556 0.020 0.000 0.299 62 H C 2.205 177.661 175.328 0.213 0.000 1.097 62 H CA 1.701 57.843 56.048 0.157 0.000 1.311 62 H CB -0.208 29.689 29.762 0.226 0.000 1.377 62 H HN 0.318 nan 8.280 nan 0.000 0.504 63 L N 0.473 121.909 121.223 0.355 0.000 2.027 63 L HA -0.177 4.175 4.340 0.020 0.000 0.206 63 L C 2.622 179.735 176.870 0.406 0.000 1.074 63 L CA 1.282 56.375 54.840 0.422 0.000 0.745 63 L CB -0.246 42.082 42.059 0.449 0.000 0.898 63 L HN 0.184 nan 8.230 nan 0.000 0.433 64 K N -0.264 120.155 120.400 0.032 0.000 2.026 64 K HA -0.196 4.136 4.320 0.020 0.000 0.208 64 K C 2.136 178.730 176.600 -0.010 0.000 1.048 64 K CA 1.371 57.529 56.287 -0.215 0.000 0.929 64 K CB -0.201 32.033 32.500 -0.443 0.000 0.713 64 K HN 0.379 nan 8.250 nan 0.000 0.439 65 Q N 0.516 120.343 119.800 0.045 0.000 2.084 65 Q HA -0.146 4.207 4.340 0.020 0.000 0.202 65 Q C 2.328 178.419 176.000 0.152 0.000 0.978 65 Q CA 1.965 57.811 55.803 0.072 0.000 0.844 65 Q CB -0.140 28.639 28.738 0.068 0.000 0.898 65 Q HN 0.374 nan 8.270 nan 0.000 0.426 66 S N 0.626 116.485 115.700 0.266 0.000 2.387 66 S HA -0.087 4.395 4.470 0.020 0.000 0.226 66 S C 1.930 176.757 174.600 0.379 0.000 1.026 66 S CA 0.394 58.803 58.200 0.348 0.000 0.972 66 S CB -0.451 62.999 63.200 0.417 0.000 0.814 66 S HN 0.310 nan 8.310 nan 0.000 0.477 67 L N 1.278 122.729 121.223 0.381 0.000 2.012 67 L HA -0.134 4.218 4.340 0.020 0.000 0.210 67 L C 2.970 179.842 176.870 0.004 0.000 1.073 67 L CA 1.882 56.688 54.840 -0.056 0.000 0.748 67 L CB -0.750 41.227 42.059 -0.137 0.000 0.891 67 L HN 0.508 nan 8.230 nan 0.000 0.431 68 S N -0.610 115.115 115.700 0.041 0.000 2.359 68 S HA -0.241 4.241 4.470 0.020 0.000 0.224 68 S C 2.102 176.730 174.600 0.048 0.000 1.035 68 S CA 1.434 59.650 58.200 0.026 0.000 1.018 68 S CB -0.152 63.056 63.200 0.012 0.000 0.876 68 S HN 0.282 nan 8.310 nan 0.000 0.448 69 K N 0.565 121.012 120.400 0.079 0.000 2.032 69 K HA -0.054 4.278 4.320 0.020 0.000 0.209 69 K C 2.026 178.682 176.600 0.094 0.000 1.048 69 K CA 1.555 57.890 56.287 0.080 0.000 0.927 69 K CB -0.851 31.721 32.500 0.120 0.000 0.712 69 K HN 0.348 nan 8.250 nan 0.000 0.441 70 V N 1.439 121.454 119.914 0.169 0.000 2.970 70 V HA -0.114 4.018 4.120 0.020 0.000 0.260 70 V C 1.960 178.254 176.094 0.334 0.000 1.100 70 V CA 0.877 63.349 62.300 0.286 0.000 1.122 70 V CB -0.135 31.850 31.823 0.269 0.000 0.721 70 V HN 0.257 nan 8.190 nan 0.000 0.483 71 L N -0.433 120.904 121.223 0.191 0.000 2.551 71 L HA -0.060 4.292 4.340 0.020 0.000 0.228 71 L C 2.293 179.285 176.870 0.203 0.000 1.153 71 L CA 1.173 56.136 54.840 0.204 0.000 0.851 71 L CB -0.542 41.569 42.059 0.087 0.000 0.959 71 L HN 0.303 nan 8.230 nan 0.000 0.451 72 T N -1.898 112.708 114.554 0.087 0.000 2.951 72 T HA -0.143 4.220 4.350 0.020 0.000 0.268 72 T C 1.488 176.230 174.700 0.071 0.000 1.073 72 T CA 1.304 63.393 62.100 -0.018 0.000 1.134 72 T CB -0.159 68.575 68.868 -0.223 0.000 0.884 72 T HN 0.510 nan 8.240 nan 0.000 0.479 73 H N -1.236 118.035 119.070 0.334 0.000 2.516 73 H HA 0.282 4.851 4.556 0.020 0.000 0.284 73 H C 0.487 175.932 175.328 0.195 0.000 0.999 73 H CA 0.325 56.536 56.048 0.272 0.000 1.303 73 H CB 0.228 30.108 29.762 0.197 0.000 1.452 73 H HN 0.274 nan 8.280 nan 0.000 0.530 74 F N 1.514 121.661 119.950 0.329 0.000 2.916 74 F HA 0.086 4.625 4.527 0.020 0.000 0.294 74 F C 0.639 176.374 175.800 -0.109 0.000 1.189 74 F CA -0.699 57.426 58.000 0.209 0.000 1.369 74 F CB -0.199 38.948 39.000 0.244 0.000 0.961 74 F HN 0.268 nan 8.300 nan 0.000 0.508 75 Y N -0.721 119.612 120.300 0.055 0.000 2.193 75 Y HA -0.082 4.481 4.550 0.021 0.000 0.285 75 Y C -1.190 174.631 175.900 -0.132 0.000 1.166 75 Y CA 0.447 58.520 58.100 -0.045 0.000 1.181 75 Y CB -2.498 35.926 38.460 -0.061 0.000 0.976 75 Y HN 0.047 nan 8.280 nan 0.000 0.520 76 P HA -0.163 nan 4.420 nan 0.000 0.220 76 P C 1.303 178.457 177.300 -0.244 0.000 1.144 76 P CA 1.496 64.310 63.100 -0.477 0.000 0.800 76 P CB -0.136 31.065 31.700 -0.831 0.000 0.772 77 L N -1.912 119.188 121.223 -0.204 0.000 2.551 77 L HA 0.004 4.356 4.340 0.020 0.000 0.228 77 L C 1.871 178.661 176.870 -0.132 0.000 1.153 77 L CA 0.789 55.526 54.840 -0.172 0.000 0.851 77 L CB -0.630 41.289 42.059 -0.233 0.000 0.959 77 L HN -0.010 nan 8.230 nan 0.000 0.451 78 A N -0.424 122.351 122.820 -0.075 0.000 2.348 78 A HA 0.402 4.734 4.320 0.020 0.000 0.224 78 A C 1.234 178.804 177.584 -0.022 0.000 1.227 78 A CA 0.308 52.320 52.037 -0.040 0.000 0.885 78 A CB -0.161 18.837 19.000 -0.004 0.000 0.933 78 A HN 0.314 nan 8.150 nan 0.000 0.506 79 G N -0.377 108.406 108.800 -0.027 0.000 2.509 79 G HA2 0.526 4.498 3.960 0.020 0.000 0.269 79 G HA3 0.526 4.498 3.960 0.020 0.000 0.269 79 G C -0.225 174.669 174.900 -0.010 0.000 1.416 79 G CA -0.596 44.499 45.100 -0.008 0.000 1.052 79 G HN 0.200 nan 8.290 nan 0.000 0.542 80 R N -1.009 119.494 120.500 0.005 0.000 2.673 80 R HA 0.378 4.730 4.340 0.020 0.000 0.281 80 R C -0.775 175.540 176.300 0.025 0.000 0.991 80 R CA -0.678 55.430 56.100 0.013 0.000 0.896 80 R CB 1.906 32.214 30.300 0.014 0.000 1.201 80 R HN 0.430 nan 8.270 nan 0.000 0.457 81 I N 1.376 121.967 120.570 0.035 0.000 2.519 81 I HA 0.151 4.333 4.170 0.020 0.000 0.287 81 I C 0.603 176.746 176.117 0.043 0.000 1.047 81 I CA -0.088 61.242 61.300 0.049 0.000 1.381 81 I CB 0.616 38.653 38.000 0.063 0.000 1.417 81 I HN 0.463 nan 8.210 nan 0.000 0.540 82 N N 5.069 123.795 118.700 0.043 0.000 2.706 82 N HA 0.326 5.078 4.740 0.020 0.000 0.240 82 N C -0.871 174.662 175.510 0.038 0.000 1.039 82 N CA -0.485 52.586 53.050 0.035 0.000 0.888 82 N CB 0.840 39.345 38.487 0.029 0.000 1.128 82 N HN 0.326 nan 8.380 nan 0.000 0.512 83 V N 3.423 123.359 119.914 0.037 0.000 2.872 83 V HA -0.054 4.078 4.120 0.020 0.000 0.307 83 V C 1.135 177.252 176.094 0.038 0.000 1.072 83 V CA 0.166 62.490 62.300 0.040 0.000 1.148 83 V CB 0.744 32.589 31.823 0.037 0.000 0.954 83 V HN 0.896 nan 8.190 nan 0.000 0.490 84 N N 1.256 119.983 118.700 0.044 0.000 2.877 84 N HA -0.255 4.497 4.740 0.020 0.000 0.232 84 N C 1.357 176.896 175.510 0.047 0.000 0.895 84 N CA 2.095 55.173 53.050 0.047 0.000 1.077 84 N CB -0.901 37.614 38.487 0.047 0.000 1.054 84 N HN 0.954 nan 8.380 nan 0.000 0.619 85 S N -3.324 112.400 115.700 0.040 0.000 2.731 85 S HA 0.447 4.929 4.470 0.020 0.000 0.244 85 S C 0.629 175.242 174.600 0.021 0.000 1.084 85 S CA 0.615 58.832 58.200 0.029 0.000 0.877 85 S CB 0.934 64.147 63.200 0.022 0.000 0.798 85 S HN 0.605 nan 8.310 nan 0.000 0.496 86 S N -0.274 115.444 115.700 0.031 0.000 2.683 86 S HA 0.680 5.162 4.470 0.020 0.000 0.269 86 S C -1.813 172.818 174.600 0.051 0.000 1.165 86 S CA -0.759 57.457 58.200 0.027 0.000 0.840 86 S CB 1.255 64.461 63.200 0.010 0.000 1.169 86 S HN 0.410 nan 8.310 nan 0.000 0.490 87 V N 1.590 121.537 119.914 0.055 0.000 2.531 87 V HA 0.504 4.636 4.120 0.020 0.000 0.301 87 V C -1.371 174.745 176.094 0.037 0.000 1.034 87 V CA -0.643 61.692 62.300 0.058 0.000 0.865 87 V CB 1.587 33.463 31.823 0.087 0.000 0.995 87 V HN 0.891 nan 8.190 nan 0.000 0.424 88 D N 2.284 122.701 120.400 0.029 0.000 2.325 88 D HA 0.217 4.869 4.640 0.020 0.000 0.251 88 D C 0.129 176.445 176.300 0.026 0.000 1.196 88 D CA -0.129 53.886 54.000 0.024 0.000 0.866 88 D CB 1.164 41.975 40.800 0.019 0.000 1.101 88 D HN 0.556 nan 8.370 nan 0.000 0.476 89 c N 3.630 122.253 118.600 0.039 0.000 3.305 89 c HA 0.035 4.617 4.570 0.020 0.000 0.566 89 c C 1.360 175.473 174.090 0.038 0.000 1.178 89 c CA -0.607 55.759 56.329 0.061 0.000 1.317 89 c CB -2.101 40.484 42.510 0.124 0.000 1.634 89 c HN 0.470 nan 8.230 nan 0.000 0.643 90 N N -0.241 118.472 118.700 0.022 0.000 2.314 90 N HA -0.008 4.744 4.740 0.020 0.000 0.200 90 N C -0.078 175.437 175.510 0.008 0.000 1.135 90 N CA 0.091 53.148 53.050 0.011 0.000 0.835 90 N CB -0.461 38.031 38.487 0.008 0.000 0.989 90 N HN 0.359 nan 8.380 nan 0.000 0.478 91 D N -0.414 119.996 120.400 0.015 0.000 2.697 91 D HA -0.149 4.504 4.640 0.020 0.000 0.235 91 D C 0.076 176.378 176.300 0.003 0.000 1.167 91 D CA 0.688 54.695 54.000 0.011 0.000 0.656 91 D CB -1.462 39.341 40.800 0.006 0.000 1.025 91 D HN 0.305 nan 8.370 nan 0.000 0.419 92 S N -0.755 114.946 115.700 0.002 0.000 2.406 92 S HA 0.273 4.755 4.470 0.020 0.000 0.228 92 S C 1.311 175.909 174.600 -0.003 0.000 1.020 92 S CA 0.708 58.907 58.200 -0.000 0.000 0.965 92 S CB 0.410 63.610 63.200 -0.000 0.000 0.798 92 S HN 0.972 nan 8.310 nan 0.000 0.488 93 G N 0.518 109.314 108.800 -0.008 0.000 2.587 93 G HA2 -0.035 3.937 3.960 0.020 0.000 0.686 93 G HA3 -0.035 3.937 3.960 0.020 0.000 0.686 93 G C -0.702 174.187 174.900 -0.018 0.000 1.236 93 G CA -0.563 44.532 45.100 -0.009 0.000 0.820 93 G HN 0.911 nan 8.290 nan 0.000 0.645 94 V N 0.164 120.066 119.914 -0.019 0.000 2.383 94 V HA 0.756 4.888 4.120 0.020 0.000 0.275 94 V C -1.964 174.146 176.094 0.026 0.000 1.036 94 V CA -2.074 60.208 62.300 -0.031 0.000 0.889 94 V CB 1.390 33.163 31.823 -0.082 0.000 0.985 94 V HN 0.656 nan 8.190 nan 0.000 0.459 95 P HA 0.099 nan 4.420 nan 0.000 0.260 95 P C -1.154 176.190 177.300 0.073 0.000 1.172 95 P CA 0.712 63.830 63.100 0.030 0.000 0.760 95 P CB -0.095 31.592 31.700 -0.023 0.000 0.773 96 F N 4.662 124.604 119.950 -0.014 0.000 2.500 96 F HA 0.367 4.906 4.527 0.020 0.000 0.349 96 F C -0.829 174.988 175.800 0.028 0.000 1.127 96 F CA -0.756 57.252 58.000 0.013 0.000 0.998 96 F CB 1.087 40.102 39.000 0.026 0.000 1.237 96 F HN -0.041 nan 8.300 nan 0.000 0.439 97 V N 5.113 124.978 119.914 -0.081 0.000 2.483 97 V HA 0.404 4.536 4.120 0.020 0.000 0.295 97 V C -0.512 175.611 176.094 0.048 0.000 1.035 97 V CA -0.650 61.659 62.300 0.016 0.000 0.896 97 V CB 1.803 33.605 31.823 -0.036 0.000 0.986 97 V HN 0.640 nan 8.190 nan 0.000 0.447 98 E N 2.488 122.767 120.200 0.132 0.000 2.210 98 E HA 0.769 5.131 4.350 0.020 0.000 0.266 98 E C -0.673 176.000 176.600 0.121 0.000 0.883 98 E CA -0.508 56.000 56.400 0.179 0.000 0.761 98 E CB 2.264 32.120 29.700 0.259 0.000 1.156 98 E HN 0.843 nan 8.360 nan 0.000 0.412 99 A N 2.874 125.769 122.820 0.124 0.000 2.469 99 A HA 0.732 5.064 4.320 0.020 0.000 0.299 99 A C -1.021 176.625 177.584 0.103 0.000 1.098 99 A CA -0.762 51.318 52.037 0.072 0.000 0.737 99 A CB 1.742 20.745 19.000 0.006 0.000 1.312 99 A HN 0.382 nan 8.150 nan 0.000 0.414 100 R N 0.583 121.108 120.500 0.041 0.000 2.494 100 R HA 0.568 4.920 4.340 0.020 0.000 0.305 100 R C -1.403 174.865 176.300 -0.054 0.000 0.959 100 R CA -0.581 55.533 56.100 0.023 0.000 0.864 100 R CB 1.247 31.557 30.300 0.017 0.000 1.159 100 R HN 1.063 nan 8.270 nan 0.000 0.446 101 V N 4.040 123.874 119.914 -0.133 0.000 2.448 101 V HA 0.383 4.515 4.120 0.020 0.000 0.295 101 V C -0.268 175.798 176.094 -0.046 0.000 1.025 101 V CA -0.575 61.635 62.300 -0.150 0.000 0.859 101 V CB 1.811 33.446 31.823 -0.313 0.000 0.988 101 V HN 0.755 nan 8.190 nan 0.000 0.431 102 Q N 4.822 124.625 119.800 0.005 0.000 3.223 102 Q HA 0.644 4.997 4.340 0.020 0.000 0.299 102 Q C 0.096 176.146 176.000 0.082 0.000 1.385 102 Q CA 0.578 56.405 55.803 0.040 0.000 0.942 102 Q CB 0.410 29.165 28.738 0.028 0.000 1.748 102 Q HN 1.079 nan 8.270 nan 0.000 0.523 103 A N 0.759 123.662 122.820 0.138 0.000 2.567 103 A HA 0.319 4.651 4.320 0.020 0.000 0.291 103 A C -1.424 176.354 177.584 0.322 0.000 1.048 103 A CA -0.904 51.252 52.037 0.198 0.000 0.661 103 A CB 1.072 20.199 19.000 0.211 0.000 1.288 103 A HN 0.369 nan 8.150 nan 0.000 0.424 104 Q N 0.791 120.729 119.800 0.230 0.000 2.299 104 Q HA 0.279 4.631 4.340 0.020 0.000 0.246 104 Q C 1.090 177.124 176.000 0.057 0.000 0.935 104 Q CA -0.690 55.223 55.803 0.183 0.000 0.887 104 Q CB 1.223 30.007 28.738 0.077 0.000 1.223 104 Q HN 0.720 nan 8.270 nan 0.000 0.439 105 L N 1.738 122.807 121.223 -0.256 0.000 1.978 105 L HA -0.266 4.086 4.340 0.020 0.000 0.218 105 L C 1.714 178.324 176.870 -0.433 0.000 1.075 105 L CA 2.191 56.529 54.840 -0.836 0.000 0.767 105 L CB -0.787 40.836 42.059 -0.727 0.000 0.890 105 L HN 0.717 nan 8.230 nan 0.000 0.434 106 S N -0.627 114.932 115.700 -0.236 0.000 2.365 106 S HA -0.288 4.194 4.470 0.020 0.000 0.225 106 S C 1.785 176.322 174.600 -0.105 0.000 1.039 106 S CA 1.831 59.939 58.200 -0.152 0.000 1.033 106 S CB -0.133 63.015 63.200 -0.087 0.000 0.887 106 S HN 0.490 nan 8.310 nan 0.000 0.447 107 Q N 0.649 120.416 119.800 -0.055 0.000 2.124 107 Q HA 0.058 4.411 4.340 0.020 0.000 0.202 107 Q C 2.078 178.085 176.000 0.012 0.000 0.977 107 Q CA 1.529 57.329 55.803 -0.006 0.000 0.850 107 Q CB -0.420 28.337 28.738 0.032 0.000 0.901 107 Q HN 0.538 nan 8.270 nan 0.000 0.429 108 A N 0.247 123.080 122.820 0.021 0.000 1.968 108 A HA -0.027 4.305 4.320 0.020 0.000 0.217 108 A C 1.708 179.302 177.584 0.015 0.000 1.169 108 A CA 1.342 53.438 52.037 0.099 0.000 0.638 108 A CB -0.493 18.694 19.000 0.311 0.000 0.812 108 A HN 0.587 nan 8.150 nan 0.000 0.446 109 I N -2.780 117.714 120.570 -0.126 0.000 3.936 109 I HA 0.182 4.364 4.170 0.020 0.000 0.330 109 I C 1.301 177.402 176.117 -0.027 0.000 1.509 109 I CA 0.345 61.551 61.300 -0.155 0.000 1.126 109 I CB 0.054 37.715 38.000 -0.564 0.000 1.115 109 I HN 0.380 nan 8.210 nan 0.000 0.424 110 Q N 0.715 120.494 119.800 -0.035 0.000 2.424 110 Q HA 0.105 4.457 4.340 0.020 0.000 0.204 110 Q C 0.159 176.143 176.000 -0.027 0.000 0.933 110 Q CA 0.460 56.239 55.803 -0.040 0.000 0.929 110 Q CB -0.052 28.655 28.738 -0.051 0.000 1.037 110 Q HN 0.440 nan 8.270 nan 0.000 0.511 111 N N 0.301 119.010 118.700 0.014 0.000 2.666 111 N HA 0.120 4.872 4.740 0.020 0.000 0.253 111 N C -1.858 173.686 175.510 0.058 0.000 1.621 111 N CA -0.241 52.816 53.050 0.011 0.000 0.785 111 N CB 1.498 39.981 38.487 -0.008 0.000 1.332 111 N HN -0.006 nan 8.380 nan 0.000 0.514 112 V N 2.053 122.047 119.914 0.134 0.000 2.352 112 V HA 0.092 4.224 4.120 0.020 0.000 0.253 112 V C 1.679 177.844 176.094 0.118 0.000 1.083 112 V CA -0.188 62.211 62.300 0.164 0.000 0.993 112 V CB 0.465 32.442 31.823 0.256 0.000 1.111 112 V HN 0.232 nan 8.190 nan 0.000 0.490 113 V N 3.364 123.316 119.914 0.065 0.000 2.379 113 V HA -0.049 4.083 4.120 0.020 0.000 0.245 113 V C 1.089 177.204 176.094 0.035 0.000 1.044 113 V CA 1.364 63.681 62.300 0.029 0.000 1.036 113 V CB -0.198 31.634 31.823 0.016 0.000 0.664 113 V HN 0.832 nan 8.190 nan 0.000 0.453 114 E N 0.023 120.257 120.200 0.057 0.000 2.129 114 E HA 0.335 4.697 4.350 0.020 0.000 0.268 114 E C 0.338 176.996 176.600 0.096 0.000 0.900 114 E CA -0.244 56.194 56.400 0.063 0.000 0.755 114 E CB 1.588 31.321 29.700 0.054 0.000 1.117 114 E HN 0.262 nan 8.360 nan 0.000 0.410 115 L N 2.223 123.514 121.223 0.113 0.000 2.465 115 L HA -0.109 4.243 4.340 0.020 0.000 0.224 115 L C 1.993 178.961 176.870 0.163 0.000 1.145 115 L CA 0.480 55.416 54.840 0.161 0.000 0.834 115 L CB -0.130 42.049 42.059 0.201 0.000 0.944 115 L HN 0.485 nan 8.230 nan 0.000 0.451 116 E N 0.796 121.073 120.200 0.128 0.000 2.150 116 E HA -0.152 4.210 4.350 0.020 0.000 0.193 116 E C 1.849 178.508 176.600 0.099 0.000 0.985 116 E CA 0.922 57.393 56.400 0.118 0.000 0.814 116 E CB 0.090 29.846 29.700 0.092 0.000 0.752 116 E HN 0.074 nan 8.360 nan 0.000 0.466 117 K N 0.218 120.670 120.400 0.087 0.000 2.520 117 K HA -0.060 4.272 4.320 0.020 0.000 0.197 117 K C 1.752 178.395 176.600 0.072 0.000 1.043 117 K CA 0.376 56.700 56.287 0.062 0.000 0.944 117 K CB -0.319 32.219 32.500 0.063 0.000 0.770 117 K HN 0.295 nan 8.250 nan 0.000 0.480 118 L N 0.430 121.742 121.223 0.148 0.000 2.395 118 L HA -0.117 4.235 4.340 0.020 0.000 0.218 118 L C 1.506 178.464 176.870 0.148 0.000 1.130 118 L CA 0.400 55.395 54.840 0.257 0.000 0.826 118 L CB -0.347 41.877 42.059 0.275 0.000 0.941 118 L HN 0.043 nan 8.230 nan 0.000 0.451 119 D N 0.913 121.357 120.400 0.074 0.000 2.200 119 D HA -0.310 4.342 4.640 0.020 0.000 0.192 119 D C 2.170 178.431 176.300 -0.064 0.000 1.008 119 D CA 2.000 56.016 54.000 0.025 0.000 0.872 119 D CB -0.202 40.614 40.800 0.026 0.000 0.923 119 D HN 0.598 nan 8.370 nan 0.000 0.447 120 Q N -0.561 119.123 119.800 -0.194 0.000 2.297 120 Q HA -0.190 4.163 4.340 0.020 0.000 0.208 120 Q C 1.516 177.291 176.000 -0.375 0.000 0.981 120 Q CA 1.259 56.872 55.803 -0.317 0.000 0.876 120 Q CB -0.624 27.861 28.738 -0.421 0.000 0.921 120 Q HN 0.474 nan 8.270 nan 0.000 0.446 121 Y N 0.748 121.050 120.300 0.003 0.000 2.511 121 Y HA 0.241 4.803 4.550 0.020 0.000 0.279 121 Y C 0.742 176.590 175.900 -0.088 0.000 1.157 121 Y CA -0.519 57.553 58.100 -0.047 0.000 1.300 121 Y CB 0.409 38.827 38.460 -0.070 0.000 1.052 121 Y HN 0.014 nan 8.280 nan 0.000 0.529 122 L N 2.777 124.014 121.223 0.023 0.000 2.395 122 L HA 0.144 4.497 4.340 0.020 0.000 0.269 122 L C -1.258 175.585 176.870 -0.045 0.000 1.133 122 L CA -1.694 53.136 54.840 -0.016 0.000 0.812 122 L CB 0.919 42.971 42.059 -0.011 0.000 1.125 122 L HN -0.106 nan 8.230 nan 0.000 0.452 123 P HA -0.006 nan 4.420 nan 0.000 0.240 123 P C -0.153 177.111 177.300 -0.059 0.000 1.190 123 P CA 0.507 63.561 63.100 -0.077 0.000 0.781 123 P CB 0.531 32.163 31.700 -0.113 0.000 0.931 124 S N -2.079 113.589 115.700 -0.052 0.000 2.661 124 S HA 0.646 5.129 4.470 0.020 0.000 0.268 124 S C -0.961 173.637 174.600 -0.005 0.000 1.162 124 S CA -0.881 57.303 58.200 -0.027 0.000 0.817 124 S CB 0.750 63.927 63.200 -0.038 0.000 1.141 124 S HN 0.136 nan 8.310 nan 0.000 0.477 125 A N 0.108 122.944 122.820 0.027 0.000 2.440 125 A HA 0.716 5.048 4.320 0.020 0.000 0.251 125 A C 1.185 178.803 177.584 0.057 0.000 1.089 125 A CA -0.023 52.036 52.037 0.037 0.000 0.779 125 A CB -0.178 18.851 19.000 0.048 0.000 1.022 125 A HN 1.697 nan 8.150 nan 0.000 0.492 126 A N 2.399 125.179 122.820 -0.067 0.000 1.956 126 A HA 0.414 4.746 4.320 0.020 0.000 0.212 126 A C 0.423 177.733 177.584 -0.456 0.000 1.188 126 A CA 0.765 52.625 52.037 -0.295 0.000 0.675 126 A CB -0.047 18.575 19.000 -0.630 0.000 0.845 126 A HN 0.793 nan 8.150 nan 0.000 0.455 127 Y N -1.165 119.202 120.300 0.112 0.000 2.602 127 Y HA 0.521 5.083 4.550 0.020 0.000 0.342 127 Y C -2.404 173.518 175.900 0.037 0.000 1.029 127 Y CA -2.737 55.408 58.100 0.076 0.000 1.080 127 Y CB 1.066 39.574 38.460 0.080 0.000 1.284 127 Y HN -0.023 nan 8.280 nan 0.000 0.485 128 P HA 0.269 nan 4.420 nan 0.000 0.274 128 P C 0.418 177.768 177.300 0.083 0.000 1.256 128 P CA 0.563 63.721 63.100 0.097 0.000 0.795 128 P CB 0.607 32.341 31.700 0.058 0.000 1.038 129 G N -1.662 107.169 108.800 0.052 0.000 2.176 129 G HA2 -0.076 3.897 3.960 0.020 0.000 0.232 129 G HA3 -0.076 3.897 3.960 0.020 0.000 0.232 129 G C 0.489 175.415 174.900 0.043 0.000 0.986 129 G CA -0.127 44.995 45.100 0.038 0.000 0.643 129 G HN 0.893 nan 8.290 nan 0.000 0.522 130 G N -0.356 108.475 108.800 0.052 0.000 2.671 130 G HA2 0.623 4.595 3.960 0.020 0.000 0.275 130 G HA3 0.623 4.595 3.960 0.020 0.000 0.275 130 G C 0.985 175.904 174.900 0.032 0.000 1.368 130 G CA 0.324 45.450 45.100 0.044 0.000 1.044 130 G HN 0.517 nan 8.290 nan 0.000 0.543 131 K N -1.123 119.291 120.400 0.025 0.000 2.186 131 K HA 0.098 4.430 4.320 0.020 0.000 0.202 131 K C 0.411 177.022 176.600 0.019 0.000 1.052 131 K CA 0.539 56.837 56.287 0.018 0.000 0.965 131 K CB -0.009 32.499 32.500 0.013 0.000 0.746 131 K HN 0.196 nan 8.250 nan 0.000 0.457 132 I N 3.094 123.677 120.570 0.021 0.000 2.353 132 I HA 0.214 4.396 4.170 0.020 0.000 0.293 132 I C 0.255 176.390 176.117 0.030 0.000 0.992 132 I CA -1.049 60.264 61.300 0.022 0.000 1.268 132 I CB 1.042 39.054 38.000 0.019 0.000 1.387 132 I HN 0.106 nan 8.210 nan 0.000 0.478 133 E N 3.563 123.781 120.200 0.028 0.000 2.404 133 E HA 0.208 4.570 4.350 0.020 0.000 0.261 133 E C -0.539 176.086 176.600 0.041 0.000 1.074 133 E CA -0.556 55.864 56.400 0.032 0.000 0.917 133 E CB 1.201 30.917 29.700 0.027 0.000 0.965 133 E HN 0.286 nan 8.360 nan 0.000 0.433 134 V N 2.870 122.808 119.914 0.041 0.000 2.599 134 V HA -0.102 4.030 4.120 0.020 0.000 0.300 134 V C 0.119 176.249 176.094 0.060 0.000 1.034 134 V CA 0.356 62.684 62.300 0.046 0.000 1.115 134 V CB -0.055 31.757 31.823 -0.019 0.000 0.934 134 V HN 0.604 nan 8.190 nan 0.000 0.485 135 N N 3.957 122.731 118.700 0.124 0.000 2.482 135 N HA 0.179 4.932 4.740 0.020 0.000 0.242 135 N C 0.748 176.342 175.510 0.140 0.000 1.100 135 N CA -0.280 52.837 53.050 0.112 0.000 0.946 135 N CB 0.707 39.251 38.487 0.095 0.000 1.227 135 N HN 0.660 nan 8.380 nan 0.000 0.508 136 E N 0.765 120.996 120.200 0.053 0.000 2.347 136 E HA -0.154 4.208 4.350 0.020 0.000 0.196 136 E C 0.556 177.197 176.600 0.067 0.000 1.008 136 E CA 0.687 57.097 56.400 0.016 0.000 0.852 136 E CB 0.132 29.828 29.700 -0.006 0.000 0.783 136 E HN 0.670 nan 8.360 nan 0.000 0.505 137 D N 0.006 120.451 120.400 0.075 0.000 2.349 137 D HA -0.043 4.610 4.640 0.020 0.000 0.215 137 D C 0.467 176.808 176.300 0.070 0.000 1.016 137 D CA 0.114 54.153 54.000 0.064 0.000 0.870 137 D CB 0.076 40.902 40.800 0.042 0.000 0.917 137 D HN -0.100 nan 8.370 nan 0.000 0.524 138 V N 2.319 122.295 119.914 0.103 0.000 2.348 138 V HA 0.159 4.292 4.120 0.020 0.000 0.270 138 V C -1.471 174.632 176.094 0.015 0.000 1.037 138 V CA -1.171 61.150 62.300 0.034 0.000 0.872 138 V CB 1.657 33.475 31.823 -0.008 0.000 1.002 138 V HN -0.092 nan 8.190 nan 0.000 0.464 139 P HA 0.033 nan 4.420 nan 0.000 0.219 139 P C 0.099 177.294 177.300 -0.174 0.000 1.150 139 P CA 0.925 63.986 63.100 -0.065 0.000 0.814 139 P CB 0.556 32.201 31.700 -0.091 0.000 0.787 140 L N -1.371 119.718 121.223 -0.224 0.000 2.482 140 L HA 0.717 5.070 4.340 0.020 0.000 0.263 140 L C -1.731 174.987 176.870 -0.254 0.000 0.957 140 L CA -0.971 53.691 54.840 -0.297 0.000 0.836 140 L CB 2.071 43.906 42.059 -0.373 0.000 1.324 140 L HN -0.166 nan 8.230 nan 0.000 0.406 141 A N 3.655 126.320 122.820 -0.259 0.000 2.572 141 A HA 0.836 5.168 4.320 0.020 0.000 0.295 141 A C -1.437 176.039 177.584 -0.180 0.000 1.072 141 A CA -0.364 51.556 52.037 -0.196 0.000 0.691 141 A CB 2.192 21.074 19.000 -0.197 0.000 1.291 141 A HN 0.791 nan 8.150 nan 0.000 0.404 142 V N -0.902 118.891 119.914 -0.201 0.000 3.078 142 V HA 0.934 5.066 4.120 0.020 0.000 0.311 142 V C -0.906 174.949 176.094 -0.397 0.000 1.138 142 V CA -0.761 61.388 62.300 -0.251 0.000 1.007 142 V CB 2.002 33.697 31.823 -0.213 0.000 1.045 142 V HN 1.173 nan 8.190 nan 0.000 0.432 143 K N 2.676 122.877 120.400 -0.332 0.000 2.501 143 K HA 0.675 5.007 4.320 0.020 0.000 0.252 143 K C -2.155 174.290 176.600 -0.258 0.000 0.934 143 K CA -0.740 55.364 56.287 -0.305 0.000 0.797 143 K CB 2.642 35.056 32.500 -0.144 0.000 1.270 143 K HN 0.993 nan 8.250 nan 0.000 0.431 144 I N 2.425 122.859 120.570 -0.228 0.000 2.406 144 I HA 0.329 4.511 4.170 0.020 0.000 0.290 144 I C -1.235 174.783 176.117 -0.166 0.000 0.999 144 I CA -0.175 61.004 61.300 -0.201 0.000 1.124 144 I CB 1.851 39.741 38.000 -0.184 0.000 1.289 144 I HN 0.541 nan 8.210 nan 0.000 0.441 145 S N 6.911 122.481 115.700 -0.215 0.000 2.454 145 S HA 0.591 5.073 4.470 0.020 0.000 0.306 145 S C -0.861 173.533 174.600 -0.343 0.000 1.100 145 S CA -0.335 57.770 58.200 -0.157 0.000 1.087 145 S CB 0.949 64.136 63.200 -0.021 0.000 1.019 145 S HN 0.402 nan 8.310 nan 0.000 0.480 146 F N 2.238 122.113 119.950 -0.125 0.000 2.444 146 F HA 0.559 5.098 4.527 0.021 0.000 0.342 146 F C -0.120 175.585 175.800 -0.159 0.000 1.121 146 F CA -0.780 57.188 58.000 -0.053 0.000 0.997 146 F CB 0.792 39.779 39.000 -0.023 0.000 1.130 146 F HN 0.448 nan 8.300 nan 0.000 0.454 147 F N 1.427 121.505 119.950 0.212 0.000 2.380 147 F HA 0.295 4.834 4.527 0.020 0.000 0.319 147 F C 1.593 177.472 175.800 0.133 0.000 1.113 147 F CA -0.480 57.612 58.000 0.153 0.000 1.056 147 F CB 0.758 39.827 39.000 0.116 0.000 1.289 147 F HN 0.544 nan 8.300 nan 0.000 0.515 148 E N 0.102 120.476 120.200 0.290 0.000 2.150 148 E HA -0.163 4.199 4.350 0.020 0.000 0.193 148 E C 2.023 178.715 176.600 0.154 0.000 0.985 148 E CA 1.593 58.097 56.400 0.174 0.000 0.814 148 E CB -0.298 29.482 29.700 0.133 0.000 0.752 148 E HN 0.766 nan 8.360 nan 0.000 0.466 149 C N -0.889 118.518 119.300 0.177 0.000 2.432 149 C HA 0.312 4.784 4.460 0.020 0.000 0.282 149 C C 1.958 177.018 174.990 0.118 0.000 1.388 149 C CA 0.165 59.255 59.018 0.119 0.000 1.777 149 C CB -0.709 27.082 27.740 0.085 0.000 1.882 149 C HN 0.559 nan 8.230 nan 0.000 0.520 150 G N -0.209 108.693 108.800 0.169 0.000 2.284 150 G HA2 0.094 4.066 3.960 0.020 0.000 0.201 150 G HA3 0.094 4.066 3.960 0.020 0.000 0.201 150 G C 0.460 175.468 174.900 0.179 0.000 0.998 150 G CA 0.048 45.238 45.100 0.150 0.000 0.651 150 G HN 1.128 nan 8.290 nan 0.000 0.489 151 G N 0.380 109.297 108.800 0.195 0.000 2.554 151 G HA2 0.611 4.583 3.960 0.020 0.000 0.238 151 G HA3 0.611 4.583 3.960 0.020 0.000 0.238 151 G C 0.340 175.457 174.900 0.363 0.000 1.259 151 G CA 1.415 46.628 45.100 0.188 0.000 0.843 151 G HN 1.518 nan 8.290 nan 0.000 0.582 152 T N -2.463 112.274 114.554 0.305 0.000 2.883 152 T HA 0.747 5.110 4.350 0.020 0.000 0.296 152 T C -0.595 174.283 174.700 0.296 0.000 1.117 152 T CA -0.334 61.912 62.100 0.243 0.000 1.006 152 T CB 2.128 70.919 68.868 -0.128 0.000 1.191 152 T HN 1.504 nan 8.240 nan 0.000 0.508 153 A N 1.614 124.528 122.820 0.156 0.000 2.343 153 A HA 0.776 5.108 4.320 0.020 0.000 0.308 153 A C -0.715 176.767 177.584 -0.170 0.000 1.092 153 A CA -0.920 51.061 52.037 -0.094 0.000 0.751 153 A CB 0.660 19.502 19.000 -0.264 0.000 1.203 153 A HN 0.882 nan 8.150 nan 0.000 0.452 154 I N 2.681 123.139 120.570 -0.186 0.000 2.328 154 I HA 0.453 4.636 4.170 0.020 0.000 0.287 154 I C 0.826 176.851 176.117 -0.154 0.000 1.012 154 I CA -0.160 61.056 61.300 -0.139 0.000 1.195 154 I CB 1.848 39.801 38.000 -0.079 0.000 1.350 154 I HN 0.716 nan 8.210 nan 0.000 0.464 155 G N 5.704 114.438 108.800 -0.110 0.000 2.356 155 G HA2 0.621 4.593 3.960 0.020 0.000 0.322 155 G HA3 0.621 4.593 3.960 0.020 0.000 0.322 155 G C -0.920 173.976 174.900 -0.006 0.000 1.125 155 G CA -0.319 44.735 45.100 -0.076 0.000 0.885 155 G HN 0.332 nan 8.290 nan 0.000 0.467 156 V N 2.801 122.751 119.914 0.059 0.000 2.588 156 V HA 0.406 4.538 4.120 0.020 0.000 0.304 156 V C -0.912 175.181 176.094 -0.002 0.000 1.042 156 V CA -1.198 61.141 62.300 0.065 0.000 0.877 156 V CB 2.055 33.989 31.823 0.184 0.000 0.996 156 V HN 0.676 nan 8.190 nan 0.000 0.425 157 N N 4.310 122.945 118.700 -0.107 0.000 2.479 157 N HA 0.518 5.270 4.740 0.020 0.000 0.261 157 N C -1.172 174.177 175.510 -0.269 0.000 0.979 157 N CA -0.232 52.711 53.050 -0.178 0.000 0.930 157 N CB 2.114 40.431 38.487 -0.285 0.000 1.172 157 N HN 0.584 nan 8.380 nan 0.000 0.499 158 L N 1.239 122.363 121.223 -0.165 0.000 2.322 158 L HA 0.395 4.747 4.340 0.020 0.000 0.281 158 L C 0.360 177.224 176.870 -0.010 0.000 1.014 158 L CA -0.515 54.225 54.840 -0.167 0.000 0.815 158 L CB 1.577 43.519 42.059 -0.194 0.000 1.247 158 L HN 0.407 nan 8.230 nan 0.000 0.421 159 S N 2.313 118.066 115.700 0.089 0.000 2.549 159 S HA 0.013 4.495 4.470 0.020 0.000 0.283 159 S C 0.985 175.667 174.600 0.137 0.000 1.320 159 S CA -0.142 58.235 58.200 0.294 0.000 1.058 159 S CB 0.418 63.764 63.200 0.244 0.000 0.882 159 S HN 0.675 nan 8.310 nan 0.000 0.498 160 H N 3.225 122.340 119.070 0.076 0.000 2.547 160 H HA 0.139 4.707 4.556 0.021 0.000 0.272 160 H C 1.644 176.996 175.328 0.041 0.000 0.989 160 H CA 0.944 57.020 56.048 0.047 0.000 1.214 160 H CB 0.231 30.027 29.762 0.057 0.000 1.389 160 H HN 0.638 nan 8.280 nan 0.000 0.577 161 K N 0.087 120.599 120.400 0.187 0.000 2.432 161 K HA 0.024 4.356 4.320 0.020 0.000 0.196 161 K C 1.155 177.849 176.600 0.158 0.000 1.038 161 K CA 0.596 56.966 56.287 0.139 0.000 0.986 161 K CB -0.043 32.520 32.500 0.104 0.000 0.782 161 K HN 0.209 nan 8.250 nan 0.000 0.485 162 I N -0.900 119.744 120.570 0.123 0.000 4.338 162 I HA 0.374 4.557 4.170 0.020 0.000 0.329 162 I C -0.864 175.219 176.117 -0.056 0.000 1.378 162 I CA -0.010 61.316 61.300 0.044 0.000 1.170 162 I CB 1.360 39.351 38.000 -0.016 0.000 1.206 162 I HN 0.084 nan 8.210 nan 0.000 0.432 163 A N 0.157 122.984 122.820 0.010 0.000 2.566 163 A HA 0.620 4.952 4.320 0.020 0.000 0.297 163 A C -1.500 176.049 177.584 -0.058 0.000 1.059 163 A CA -0.674 51.331 52.037 -0.053 0.000 0.691 163 A CB 0.872 19.800 19.000 -0.120 0.000 1.282 163 A HN 0.097 nan 8.150 nan 0.000 0.401 164 D N 0.367 120.737 120.400 -0.050 0.000 2.529 164 D HA 0.423 5.076 4.640 0.020 0.000 0.273 164 D C 1.402 177.591 176.300 -0.185 0.000 1.197 164 D CA 0.228 54.181 54.000 -0.079 0.000 1.070 164 D CB 0.044 40.867 40.800 0.039 0.000 1.134 164 D HN 0.828 nan 8.370 nan 0.000 0.590 165 V N -2.125 117.669 119.914 -0.201 0.000 2.667 165 V HA -0.076 4.057 4.120 0.020 0.000 0.252 165 V C 2.324 178.281 176.094 -0.229 0.000 1.065 165 V CA 0.835 62.935 62.300 -0.333 0.000 1.083 165 V CB -1.111 30.372 31.823 -0.568 0.000 0.692 165 V HN 0.527 nan 8.190 nan 0.000 0.468 166 L N 0.608 121.745 121.223 -0.143 0.000 2.042 166 L HA -0.154 4.199 4.340 0.020 0.000 0.210 166 L C 2.786 179.624 176.870 -0.054 0.000 1.076 166 L CA 2.105 56.887 54.840 -0.096 0.000 0.749 166 L CB -0.306 41.721 42.059 -0.053 0.000 0.893 166 L HN 0.427 nan 8.230 nan 0.000 0.432 167 S N -0.242 115.423 115.700 -0.058 0.000 2.402 167 S HA -0.183 4.299 4.470 0.020 0.000 0.229 167 S C 1.713 176.309 174.600 -0.007 0.000 1.021 167 S CA 1.135 59.322 58.200 -0.023 0.000 0.974 167 S CB -0.305 62.865 63.200 -0.049 0.000 0.800 167 S HN 0.312 nan 8.310 nan 0.000 0.484 168 L N 2.096 123.257 121.223 -0.103 0.000 2.042 168 L HA -0.063 4.290 4.340 0.020 0.000 0.210 168 L C 2.291 179.128 176.870 -0.054 0.000 1.076 168 L CA 1.964 56.725 54.840 -0.131 0.000 0.749 168 L CB -1.013 40.828 42.059 -0.362 0.000 0.893 168 L HN 0.245 nan 8.230 nan 0.000 0.432 169 A N -1.781 121.023 122.820 -0.027 0.000 1.898 169 A HA -0.148 4.185 4.320 0.020 0.000 0.216 169 A C 2.230 179.835 177.584 0.035 0.000 1.181 169 A CA 1.972 54.030 52.037 0.035 0.000 0.620 169 A CB -1.145 17.827 19.000 -0.046 0.000 0.819 169 A HN 0.506 nan 8.150 nan 0.000 0.442 170 T N -0.570 114.039 114.554 0.092 0.000 2.684 170 T HA -0.191 4.171 4.350 0.020 0.000 0.267 170 T C 1.621 176.432 174.700 0.185 0.000 1.036 170 T CA 1.701 63.911 62.100 0.185 0.000 1.148 170 T CB -0.468 68.538 68.868 0.229 0.000 0.863 170 T HN 0.540 nan 8.240 nan 0.000 0.436 171 F N 1.359 121.274 119.950 -0.058 0.000 2.102 171 F HA -0.038 4.501 4.527 0.020 0.000 0.298 171 F C 1.898 177.544 175.800 -0.257 0.000 1.105 171 F CA 1.196 58.941 58.000 -0.425 0.000 1.239 171 F CB -0.230 38.532 39.000 -0.398 0.000 0.991 171 F HN 0.036 nan 8.300 nan 0.000 0.474 172 L N 0.283 121.268 121.223 -0.396 0.000 2.156 172 L HA -0.178 4.174 4.340 0.020 0.000 0.208 172 L C 2.093 178.745 176.870 -0.363 0.000 1.095 172 L CA 0.680 55.252 54.840 -0.448 0.000 0.770 172 L CB -0.854 41.048 42.059 -0.261 0.000 0.914 172 L HN 0.163 nan 8.230 nan 0.000 0.439 173 N N 0.718 119.290 118.700 -0.212 0.000 2.120 173 N HA -0.167 4.585 4.740 0.020 0.000 0.188 173 N C 1.914 177.327 175.510 -0.161 0.000 1.024 173 N CA 1.660 54.616 53.050 -0.158 0.000 0.852 173 N CB -0.358 38.097 38.487 -0.053 0.000 1.003 173 N HN 0.317 nan 8.380 nan 0.000 0.424 174 A N 0.087 122.829 122.820 -0.130 0.000 1.898 174 A HA -0.135 4.197 4.320 0.020 0.000 0.216 174 A C 2.127 179.672 177.584 -0.065 0.000 1.181 174 A CA 1.143 53.157 52.037 -0.037 0.000 0.620 174 A CB -0.972 18.122 19.000 0.155 0.000 0.819 174 A HN 0.466 nan 8.150 nan 0.000 0.442 175 W N 1.962 122.954 121.300 -0.514 0.000 2.354 175 W HA -0.201 4.471 4.660 0.020 0.000 0.315 175 W C 2.614 178.949 176.519 -0.308 0.000 1.206 175 W CA 2.939 60.026 57.345 -0.429 0.000 1.290 175 W CB -1.133 27.896 29.460 -0.718 0.000 1.152 175 W HN 0.449 nan 8.180 nan 0.000 0.489 176 T N -0.832 113.381 114.554 -0.568 0.000 2.720 176 T HA -0.166 4.196 4.350 0.020 0.000 0.268 176 T C 1.993 176.433 174.700 -0.432 0.000 1.037 176 T CA 2.244 63.824 62.100 -0.867 0.000 1.144 176 T CB -1.139 67.103 68.868 -1.045 0.000 0.864 176 T HN 0.138 nan 8.240 nan 0.000 0.444 177 A N 1.532 124.195 122.820 -0.261 0.000 1.930 177 A HA 0.004 4.336 4.320 0.020 0.000 0.217 177 A C 2.640 180.186 177.584 -0.064 0.000 1.175 177 A CA 1.946 53.896 52.037 -0.145 0.000 0.627 177 A CB -1.396 17.549 19.000 -0.092 0.000 0.815 177 A HN 0.548 nan 8.150 nan 0.000 0.443 178 T N -1.083 113.473 114.554 0.002 0.000 2.746 178 T HA -0.197 4.165 4.350 0.020 0.000 0.267 178 T C 1.922 176.667 174.700 0.076 0.000 1.039 178 T CA 1.454 63.606 62.100 0.087 0.000 1.142 178 T CB -0.766 68.215 68.868 0.189 0.000 0.866 178 T HN 0.583 nan 8.240 nan 0.000 0.444 179 C N 1.647 120.972 119.300 0.042 0.000 2.422 179 C HA 0.007 4.480 4.460 0.020 0.000 0.279 179 C C 2.733 177.699 174.990 -0.040 0.000 1.305 179 C CA 0.625 59.667 59.018 0.040 0.000 1.757 179 C CB -1.099 26.648 27.740 0.010 0.000 1.962 179 C HN 0.463 nan 8.230 nan 0.000 0.499 180 R N -0.160 120.278 120.500 -0.103 0.000 2.316 180 R HA 0.092 4.444 4.340 0.020 0.000 0.202 180 R C 1.637 177.913 176.300 -0.041 0.000 1.029 180 R CA 0.820 56.861 56.100 -0.099 0.000 1.018 180 R CB -0.310 29.912 30.300 -0.130 0.000 0.888 180 R HN 0.681 nan 8.270 nan 0.000 0.471 181 G N 1.420 110.218 108.800 -0.003 0.000 2.143 181 G HA2 -0.243 3.729 3.960 0.020 0.000 0.248 181 G HA3 -0.243 3.729 3.960 0.020 0.000 0.248 181 G C -0.265 174.646 174.900 0.019 0.000 0.991 181 G CA -0.130 44.985 45.100 0.026 0.000 0.689 181 G HN 0.274 nan 8.290 nan 0.000 0.522 182 E N 0.243 120.446 120.200 0.005 0.000 2.398 182 E HA 0.274 4.636 4.350 0.020 0.000 0.263 182 E C 1.624 178.237 176.600 0.022 0.000 1.046 182 E CA 0.654 57.056 56.400 0.003 0.000 0.908 182 E CB 0.593 30.284 29.700 -0.016 0.000 0.963 182 E HN 0.411 nan 8.360 nan 0.000 0.431 183 T N -1.332 113.233 114.554 0.018 0.000 3.067 183 T HA -0.010 4.352 4.350 0.020 0.000 0.257 183 T C 0.696 175.403 174.700 0.012 0.000 1.105 183 T CA 0.169 62.284 62.100 0.026 0.000 1.104 183 T CB 0.387 69.269 68.868 0.024 0.000 0.925 183 T HN 0.255 nan 8.240 nan 0.000 0.498 184 E N 1.209 121.408 120.200 -0.002 0.000 2.042 184 E HA 0.407 4.769 4.350 0.020 0.000 0.260 184 E C -1.132 175.455 176.600 -0.023 0.000 0.975 184 E CA -0.357 56.032 56.400 -0.018 0.000 0.799 184 E CB 0.325 30.013 29.700 -0.020 0.000 1.131 184 E HN 0.384 nan 8.360 nan 0.000 0.423 185 I N 2.468 123.019 120.570 -0.032 0.000 2.488 185 I HA 0.105 4.288 4.170 0.020 0.000 0.299 185 I C 0.020 176.096 176.117 -0.067 0.000 0.984 185 I CA -0.677 60.608 61.300 -0.024 0.000 1.250 185 I CB 1.805 39.808 38.000 0.005 0.000 1.389 185 I HN 0.123 nan 8.210 nan 0.000 0.488 186 V N 6.911 126.803 119.914 -0.037 0.000 2.389 186 V HA 0.215 4.347 4.120 0.020 0.000 0.264 186 V C 0.246 176.255 176.094 -0.143 0.000 1.049 186 V CA -0.492 61.748 62.300 -0.099 0.000 0.932 186 V CB 0.334 32.158 31.823 0.000 0.000 1.011 186 V HN 0.410 nan 8.190 nan 0.000 0.475 187 L N 8.747 129.783 121.223 -0.312 0.000 2.397 187 L HA 0.348 4.700 4.340 0.020 0.000 0.271 187 L C -1.694 174.925 176.870 -0.419 0.000 1.148 187 L CA -1.494 53.135 54.840 -0.351 0.000 0.825 187 L CB 0.981 42.822 42.059 -0.364 0.000 1.117 187 L HN 0.429 nan 8.230 nan 0.000 0.456 188 P HA 0.041 nan 4.420 nan 0.000 0.272 188 P C -1.342 175.654 177.300 -0.506 0.000 1.223 188 P CA -0.379 62.330 63.100 -0.651 0.000 0.784 188 P CB 0.725 31.611 31.700 -1.356 0.000 0.923 189 N N 0.942 119.417 118.700 -0.376 0.000 2.442 189 N HA 0.321 5.074 4.740 0.020 0.000 0.274 189 N C -0.344 175.012 175.510 -0.257 0.000 1.002 189 N CA -0.509 52.435 53.050 -0.177 0.000 0.910 189 N CB 0.485 39.014 38.487 0.070 0.000 1.244 189 N HN 0.192 nan 8.380 nan 0.000 0.492 190 F N 1.096 121.085 119.950 0.064 0.000 2.727 190 F HA 0.251 4.790 4.527 0.019 0.000 0.302 190 F C 0.829 176.749 175.800 0.200 0.000 1.097 190 F CA -0.254 57.846 58.000 0.166 0.000 1.330 190 F CB 0.644 39.712 39.000 0.113 0.000 1.084 190 F HN 0.505 nan 8.300 nan 0.000 0.578 191 D N -0.619 119.934 120.400 0.254 0.000 2.379 191 D HA 0.016 4.669 4.640 0.020 0.000 0.218 191 D C 2.264 178.636 176.300 0.119 0.000 1.006 191 D CA 0.368 54.463 54.000 0.159 0.000 0.893 191 D CB -0.094 40.776 40.800 0.118 0.000 1.019 191 D HN 0.035 nan 8.370 nan 0.000 0.503 192 L N 1.714 123.018 121.223 0.134 0.000 2.042 192 L HA -0.095 4.257 4.340 0.020 0.000 0.210 192 L C 2.359 179.338 176.870 0.182 0.000 1.076 192 L CA 1.266 56.196 54.840 0.149 0.000 0.749 192 L CB -1.331 40.799 42.059 0.118 0.000 0.893 192 L HN -0.050 nan 8.230 nan 0.000 0.432 193 A N -0.659 122.289 122.820 0.213 0.000 1.865 193 A HA -0.181 4.151 4.320 0.020 0.000 0.217 193 A C 2.369 180.094 177.584 0.235 0.000 1.191 193 A CA 2.105 54.319 52.037 0.295 0.000 0.623 193 A CB -0.913 18.302 19.000 0.358 0.000 0.826 193 A HN 0.409 nan 8.150 nan 0.000 0.444 194 A N -1.007 121.866 122.820 0.089 0.000 2.168 194 A HA -0.006 4.326 4.320 0.020 0.000 0.215 194 A C 2.141 179.715 177.584 -0.018 0.000 1.152 194 A CA 0.920 52.975 52.037 0.031 0.000 0.716 194 A CB -0.372 18.589 19.000 -0.064 0.000 0.794 194 A HN 0.541 nan 8.150 nan 0.000 0.465 195 R N -1.072 119.398 120.500 -0.050 0.000 2.073 195 R HA -0.049 4.303 4.340 0.020 0.000 0.229 195 R C 1.609 177.710 176.300 -0.332 0.000 1.120 195 R CA 1.362 57.355 56.100 -0.177 0.000 0.967 195 R CB -0.352 29.819 30.300 -0.216 0.000 0.862 195 R HN 0.633 nan 8.270 nan 0.000 0.436 196 H N -1.343 117.524 119.070 -0.338 0.000 2.562 196 H HA 0.080 4.644 4.556 0.013 0.000 0.267 196 H C -0.108 174.590 175.328 -1.049 0.000 0.959 196 H CA 0.673 56.283 56.048 -0.731 0.000 1.204 196 H CB 0.517 29.679 29.762 -1.000 0.000 1.430 196 H HN 0.039 nan 8.280 nan 0.000 0.545 197 F N 0.955 120.935 119.950 0.051 0.000 2.622 197 F HA 0.345 4.876 4.527 0.007 0.000 0.338 197 F C -2.546 173.286 175.800 0.054 0.000 1.334 197 F CA -2.753 55.273 58.000 0.043 0.000 1.179 197 F CB 0.861 39.884 39.000 0.039 0.000 1.471 197 F HN -0.172 nan 8.300 nan 0.000 0.576 198 P HA 0.097 nan 4.420 nan 0.000 0.268 198 P C -2.271 175.066 177.300 0.063 0.000 1.205 198 P CA -0.782 62.346 63.100 0.046 0.000 0.771 198 P CB 0.163 31.855 31.700 -0.012 0.000 0.858 199 P HA 0.067 nan 4.420 nan 0.000 0.272 199 P C -0.840 176.461 177.300 0.000 0.000 1.230 199 P CA 0.111 63.252 63.100 0.069 0.000 0.788 199 P CB 0.552 32.284 31.700 0.054 0.000 0.949 200 V N 2.036 121.957 119.914 0.011 0.000 2.459 200 V HA 0.173 4.306 4.120 0.020 0.000 0.295 200 V C 0.202 176.312 176.094 0.026 0.000 1.029 200 V CA -0.654 61.633 62.300 -0.023 0.000 0.874 200 V CB 1.209 32.988 31.823 -0.073 0.000 0.985 200 V HN 0.478 nan 8.190 nan 0.000 0.438 201 D N 3.903 124.310 120.400 0.011 0.000 2.449 201 D HA 0.054 4.706 4.640 0.020 0.000 0.236 201 D C 0.817 177.133 176.300 0.026 0.000 1.149 201 D CA 0.664 54.674 54.000 0.017 0.000 0.878 201 D CB 0.174 40.979 40.800 0.007 0.000 1.198 201 D HN 0.656 nan 8.370 nan 0.000 0.446 202 N N -0.733 117.984 118.700 0.027 0.000 2.778 202 N HA -0.174 4.578 4.740 0.020 0.000 0.249 202 N C -0.619 174.914 175.510 0.038 0.000 1.069 202 N CA 0.968 54.035 53.050 0.028 0.000 0.831 202 N CB -1.871 36.629 38.487 0.021 0.000 1.142 202 N HN 0.342 nan 8.380 nan 0.000 0.573 203 T N 2.240 116.827 114.554 0.054 0.000 2.817 203 T HA 0.297 4.659 4.350 0.020 0.000 0.295 203 T C -2.165 172.567 174.700 0.054 0.000 0.958 203 T CA -0.514 61.628 62.100 0.071 0.000 1.157 203 T CB 1.089 70.028 68.868 0.118 0.000 0.898 203 T HN 0.035 nan 8.240 nan 0.000 0.536 204 P HA 0.283 nan 4.420 nan 0.000 0.278 204 P C -0.636 176.685 177.300 0.034 0.000 1.238 204 P CA -0.731 62.389 63.100 0.034 0.000 0.794 204 P CB 0.576 32.291 31.700 0.024 0.000 0.955 205 S N 2.465 118.183 115.700 0.030 0.000 2.537 205 S HA 0.487 4.969 4.470 0.020 0.000 0.275 205 S C -2.142 172.473 174.600 0.025 0.000 1.272 205 S CA -1.330 56.887 58.200 0.028 0.000 1.050 205 S CB -0.354 62.864 63.200 0.029 0.000 0.961 205 S HN 0.357 nan 8.310 nan 0.000 0.496 206 P HA 0.174 nan 4.420 nan 0.000 0.271 206 P C -0.470 176.849 177.300 0.032 0.000 1.216 206 P CA -0.360 62.758 63.100 0.029 0.000 0.776 206 P CB 0.377 32.102 31.700 0.041 0.000 0.881 207 E N 1.885 122.100 120.200 0.025 0.000 2.313 207 E HA 0.423 4.785 4.350 0.020 0.000 0.272 207 E C -0.771 175.849 176.600 0.032 0.000 1.038 207 E CA -1.086 55.330 56.400 0.026 0.000 0.863 207 E CB 0.718 30.427 29.700 0.014 0.000 1.060 207 E HN 0.180 nan 8.360 nan 0.000 0.402 208 L N 3.365 124.610 121.223 0.038 0.000 2.257 208 L HA 0.227 4.580 4.340 0.020 0.000 0.290 208 L C -1.188 175.673 176.870 -0.013 0.000 1.044 208 L CA -0.685 54.167 54.840 0.021 0.000 0.810 208 L CB 1.407 43.495 42.059 0.049 0.000 1.193 208 L HN 0.512 nan 8.230 nan 0.000 0.425 209 V N 7.369 127.264 119.914 -0.032 0.000 2.333 209 V HA 0.403 4.535 4.120 0.020 0.000 0.274 209 V C -1.979 174.067 176.094 -0.081 0.000 1.028 209 V CA -1.591 60.684 62.300 -0.041 0.000 0.851 209 V CB 0.719 32.526 31.823 -0.026 0.000 1.000 209 V HN 0.704 nan 8.190 nan 0.000 0.456 210 P HA 0.180 nan 4.420 nan 0.000 0.268 210 P C -0.544 176.698 177.300 -0.096 0.000 1.205 210 P CA -0.091 62.929 63.100 -0.133 0.000 0.771 210 P CB 0.538 32.182 31.700 -0.094 0.000 0.858 211 D N 1.352 121.685 120.400 -0.112 0.000 2.312 211 D HA 0.055 4.708 4.640 0.020 0.000 0.248 211 D C 1.085 177.358 176.300 -0.045 0.000 1.086 211 D CA -0.189 53.773 54.000 -0.063 0.000 0.948 211 D CB 1.013 41.780 40.800 -0.054 0.000 1.162 211 D HN 0.402 nan 8.370 nan 0.000 0.446 212 E N 0.206 120.394 120.200 -0.019 0.000 2.030 212 E HA -0.034 4.329 4.350 0.020 0.000 0.189 212 E C 0.300 176.898 176.600 -0.003 0.000 0.974 212 E CA 0.752 57.146 56.400 -0.009 0.000 0.807 212 E CB 0.194 29.894 29.700 -0.000 0.000 0.771 212 E HN 0.227 nan 8.360 nan 0.000 0.451 213 N N 0.887 119.591 118.700 0.006 0.000 2.455 213 N HA 0.061 4.813 4.740 0.020 0.000 0.258 213 N C -0.799 174.721 175.510 0.017 0.000 1.158 213 N CA 0.058 53.116 53.050 0.013 0.000 0.893 213 N CB 1.078 39.577 38.487 0.019 0.000 1.173 213 N HN 0.081 nan 8.380 nan 0.000 0.503 214 V N 0.255 120.174 119.914 0.007 0.000 2.383 214 V HA 0.491 4.623 4.120 0.020 0.000 0.275 214 V C 0.044 176.153 176.094 0.025 0.000 1.036 214 V CA -0.570 61.737 62.300 0.012 0.000 0.889 214 V CB 0.999 32.814 31.823 -0.013 0.000 0.985 214 V HN 0.027 nan 8.190 nan 0.000 0.459 215 V N 4.488 124.428 119.914 0.043 0.000 2.769 215 V HA 0.663 4.795 4.120 0.020 0.000 0.312 215 V C -0.117 176.028 176.094 0.084 0.000 1.058 215 V CA -0.943 61.392 62.300 0.057 0.000 0.952 215 V CB 1.714 33.566 31.823 0.048 0.000 1.019 215 V HN 1.073 nan 8.190 nan 0.000 0.445 216 M N 3.298 122.960 119.600 0.103 0.000 2.336 216 M HA 0.609 5.101 4.480 0.020 0.000 0.342 216 M C -1.029 175.328 176.300 0.095 0.000 1.128 216 M CA -0.446 54.941 55.300 0.145 0.000 1.016 216 M CB 1.480 34.203 32.600 0.204 0.000 1.665 216 M HN 0.733 nan 8.290 nan 0.000 0.445 217 K N 3.664 124.117 120.400 0.087 0.000 2.385 217 K HA 0.418 4.750 4.320 0.020 0.000 0.248 217 K C -1.170 175.303 176.600 -0.211 0.000 0.955 217 K CA -0.708 55.493 56.287 -0.144 0.000 0.816 217 K CB 2.172 34.432 32.500 -0.400 0.000 1.250 217 K HN 0.761 nan 8.250 nan 0.000 0.434 218 R N 2.420 122.619 120.500 -0.502 0.000 2.196 218 R HA 0.237 4.589 4.340 0.020 0.000 0.340 218 R C -0.995 175.034 176.300 -0.451 0.000 1.043 218 R CA -0.279 55.415 56.100 -0.678 0.000 0.883 218 R CB -0.022 29.663 30.300 -1.025 0.000 1.078 218 R HN 0.276 nan 8.270 nan 0.000 0.462 219 F N 3.998 123.820 119.950 -0.214 0.000 2.410 219 F HA 0.287 4.826 4.527 0.021 0.000 0.349 219 F C 0.133 175.859 175.800 -0.123 0.000 1.117 219 F CA -0.709 57.194 58.000 -0.161 0.000 1.104 219 F CB 1.644 40.629 39.000 -0.026 0.000 1.122 219 F HN 0.074 nan 8.300 nan 0.000 0.483 220 V N 4.878 124.713 119.914 -0.132 0.000 2.398 220 V HA 0.360 4.492 4.120 0.020 0.000 0.286 220 V C -0.565 175.403 176.094 -0.210 0.000 1.026 220 V CA -0.868 61.397 62.300 -0.059 0.000 0.868 220 V CB 1.094 32.852 31.823 -0.107 0.000 0.982 220 V HN 0.476 nan 8.190 nan 0.000 0.443 221 F N 4.274 124.232 119.950 0.013 0.000 2.375 221 F HA 0.444 4.984 4.527 0.021 0.000 0.361 221 F C 0.560 176.343 175.800 -0.029 0.000 1.117 221 F CA -0.961 57.024 58.000 -0.024 0.000 1.037 221 F CB 1.139 40.114 39.000 -0.040 0.000 1.192 221 F HN 0.572 nan 8.300 nan 0.000 0.452 222 D N 2.475 122.925 120.400 0.084 0.000 2.432 222 D HA 0.124 4.776 4.640 0.020 0.000 0.258 222 D C 1.076 177.400 176.300 0.040 0.000 1.146 222 D CA -0.670 53.354 54.000 0.040 0.000 1.015 222 D CB 1.058 41.852 40.800 -0.010 0.000 1.107 222 D HN 0.389 nan 8.370 nan 0.000 0.529 223 K N 0.063 120.475 120.400 0.019 0.000 2.052 223 K HA -0.299 4.033 4.320 0.020 0.000 0.215 223 K C 1.582 178.189 176.600 0.011 0.000 1.053 223 K CA 2.151 58.446 56.287 0.013 0.000 0.934 223 K CB -0.090 32.412 32.500 0.003 0.000 0.717 223 K HN 0.400 nan 8.250 nan 0.000 0.450 224 E N 0.546 120.746 120.200 0.001 0.000 2.085 224 E HA -0.220 4.142 4.350 0.020 0.000 0.194 224 E C 1.895 178.493 176.600 -0.004 0.000 0.994 224 E CA 1.485 57.882 56.400 -0.004 0.000 0.801 224 E CB -0.115 29.577 29.700 -0.014 0.000 0.743 224 E HN 0.191 nan 8.360 nan 0.000 0.453 225 K N 1.046 121.446 120.400 -0.000 0.000 2.025 225 K HA -0.052 4.280 4.320 0.020 0.000 0.207 225 K C 1.812 178.416 176.600 0.007 0.000 1.049 225 K CA 1.096 57.382 56.287 -0.003 0.000 0.933 225 K CB -0.405 32.099 32.500 0.008 0.000 0.714 225 K HN 0.110 nan 8.250 nan 0.000 0.438 226 I N 0.587 121.177 120.570 0.033 0.000 2.163 226 I HA -0.225 3.957 4.170 0.020 0.000 0.243 226 I C 2.328 178.448 176.117 0.004 0.000 1.085 226 I CA 1.729 63.032 61.300 0.005 0.000 1.347 226 I CB -0.847 37.161 38.000 0.013 0.000 1.044 226 I HN 0.405 nan 8.210 nan 0.000 0.408 227 G N 0.395 109.203 108.800 0.013 0.000 2.547 227 G HA2 -0.344 3.628 3.960 0.020 0.000 0.221 227 G HA3 -0.344 3.628 3.960 0.020 0.000 0.221 227 G C 1.816 176.726 174.900 0.016 0.000 1.140 227 G CA 1.144 46.254 45.100 0.017 0.000 0.760 227 G HN 0.538 nan 8.290 nan 0.000 0.583 228 A N 0.419 123.242 122.820 0.006 0.000 1.873 228 A HA 0.126 4.458 4.320 0.020 0.000 0.215 228 A C 2.487 180.093 177.584 0.037 0.000 1.186 228 A CA 1.379 53.424 52.037 0.013 0.000 0.616 228 A CB -0.389 18.609 19.000 -0.003 0.000 0.823 228 A HN 0.367 nan 8.150 nan 0.000 0.442 229 L N -1.172 120.059 121.223 0.012 0.000 1.976 229 L HA -0.214 4.138 4.340 0.020 0.000 0.209 229 L C 2.769 179.697 176.870 0.097 0.000 1.071 229 L CA 1.975 56.872 54.840 0.096 0.000 0.746 229 L CB -0.655 41.351 42.059 -0.089 0.000 0.890 229 L HN 0.455 nan 8.230 nan 0.000 0.432 230 R N 0.318 120.831 120.500 0.022 0.000 2.134 230 R HA -0.255 4.097 4.340 0.020 0.000 0.248 230 R C 2.240 178.528 176.300 -0.020 0.000 1.143 230 R CA 2.052 58.151 56.100 -0.001 0.000 0.957 230 R CB -0.323 30.014 30.300 0.061 0.000 0.867 230 R HN 0.408 nan 8.270 nan 0.000 0.441 231 A N -0.072 122.756 122.820 0.014 0.000 1.968 231 A HA -0.158 4.175 4.320 0.020 0.000 0.217 231 A C 2.055 179.633 177.584 -0.009 0.000 1.169 231 A CA 1.224 53.270 52.037 0.015 0.000 0.638 231 A CB -0.468 18.546 19.000 0.024 0.000 0.812 231 A HN 0.572 nan 8.150 nan 0.000 0.446 232 Q N -0.354 119.448 119.800 0.003 0.000 2.170 232 Q HA -0.073 4.279 4.340 0.020 0.000 0.203 232 Q C 1.662 177.560 176.000 -0.170 0.000 0.976 232 Q CA 1.123 56.910 55.803 -0.026 0.000 0.858 232 Q CB -0.265 28.526 28.738 0.088 0.000 0.907 232 Q HN 0.584 nan 8.270 nan 0.000 0.433 233 A N 0.105 122.762 122.820 -0.272 0.000 2.268 233 A HA 0.148 4.480 4.320 0.020 0.000 0.221 233 A C 0.032 177.468 177.584 -0.247 0.000 1.287 233 A CA 0.175 51.913 52.037 -0.498 0.000 0.902 233 A CB 0.060 18.432 19.000 -1.046 0.000 0.877 233 A HN 0.209 nan 8.150 nan 0.000 0.487 241 N N 2.188 120.507 118.700 -0.635 0.000 2.576 241 N HA 0.428 5.180 4.740 0.020 0.000 0.269 241 N C -1.820 173.433 175.510 -0.429 0.000 1.058 241 N CA -0.485 52.320 53.050 -0.408 0.000 0.860 241 N CB 0.638 39.007 38.487 -0.197 0.000 1.249 241 N HN 0.273 nan 8.380 nan 0.000 0.525 242 F N 1.321 121.277 119.950 0.010 0.000 2.385 242 F HA 0.372 4.911 4.527 0.020 0.000 0.360 242 F C 1.136 176.939 175.800 0.005 0.000 1.122 242 F CA -0.950 57.058 58.000 0.015 0.000 1.090 242 F CB 1.001 40.020 39.000 0.033 0.000 1.150 242 F HN 0.254 nan 8.300 nan 0.000 0.472 243 S N 3.330 119.116 115.700 0.143 0.000 2.603 243 S HA 0.291 4.774 4.470 0.020 0.000 0.268 243 S C 1.482 176.118 174.600 0.059 0.000 1.317 243 S CA -0.704 57.540 58.200 0.073 0.000 1.012 243 S CB 1.201 64.417 63.200 0.028 0.000 0.926 243 S HN 0.810 nan 8.310 nan 0.000 0.539 244 R N 0.786 121.297 120.500 0.019 0.000 2.112 244 R HA -0.123 4.230 4.340 0.020 0.000 0.242 244 R C 2.054 178.307 176.300 -0.079 0.000 1.137 244 R CA 2.181 58.267 56.100 -0.022 0.000 0.944 244 R CB -0.988 29.301 30.300 -0.019 0.000 0.857 244 R HN 0.678 nan 8.270 nan 0.000 0.435 245 V N 0.933 120.801 119.914 -0.077 0.000 2.287 245 V HA -0.308 3.825 4.120 0.020 0.000 0.248 245 V C 2.366 178.369 176.094 -0.152 0.000 1.053 245 V CA 2.011 64.230 62.300 -0.134 0.000 1.027 245 V CB -0.554 31.206 31.823 -0.105 0.000 0.646 245 V HN 0.473 nan 8.190 nan 0.000 0.447 246 Q N -0.873 118.890 119.800 -0.063 0.000 2.045 246 Q HA -0.258 4.095 4.340 0.020 0.000 0.206 246 Q C 2.285 178.287 176.000 0.005 0.000 0.991 246 Q CA 1.659 57.457 55.803 -0.009 0.000 0.851 246 Q CB -0.362 28.433 28.738 0.095 0.000 0.911 246 Q HN 0.383 nan 8.270 nan 0.000 0.418 247 L N -0.166 121.065 121.223 0.013 0.000 2.012 247 L HA -0.171 4.181 4.340 0.020 0.000 0.210 247 L C 2.256 179.036 176.870 -0.150 0.000 1.073 247 L CA 1.440 56.285 54.840 0.008 0.000 0.748 247 L CB -0.906 41.141 42.059 -0.020 0.000 0.891 247 L HN 0.090 nan 8.230 nan 0.000 0.431 248 V N -1.709 118.030 119.914 -0.292 0.000 2.379 248 V HA -0.198 3.934 4.120 0.020 0.000 0.245 248 V C 2.453 178.330 176.094 -0.361 0.000 1.044 248 V CA 1.071 63.064 62.300 -0.512 0.000 1.036 248 V CB -0.197 31.192 31.823 -0.724 0.000 0.664 248 V HN 0.203 nan 8.190 nan 0.000 0.453 249 V N 0.380 120.068 119.914 -0.375 0.000 2.295 249 V HA -0.255 3.877 4.120 0.020 0.000 0.246 249 V C 2.736 178.784 176.094 -0.076 0.000 1.049 249 V CA 2.036 64.056 62.300 -0.467 0.000 1.024 249 V CB -1.065 30.381 31.823 -0.628 0.000 0.648 249 V HN 0.553 nan 8.190 nan 0.000 0.447 250 A N -0.863 121.985 122.820 0.047 0.000 1.883 250 A HA -0.311 4.021 4.320 0.020 0.000 0.217 250 A C 2.176 179.885 177.584 0.207 0.000 1.186 250 A CA 2.364 54.546 52.037 0.242 0.000 0.624 250 A CB -0.874 18.340 19.000 0.357 0.000 0.822 250 A HN 0.641 nan 8.150 nan 0.000 0.444 251 Y N 0.594 120.799 120.300 -0.159 0.000 2.181 251 Y HA -0.167 4.395 4.550 0.020 0.000 0.288 251 Y C 2.030 177.948 175.900 0.030 0.000 1.146 251 Y CA 1.800 59.696 58.100 -0.341 0.000 1.164 251 Y CB -0.188 37.915 38.460 -0.596 0.000 0.982 251 Y HN 0.294 nan 8.280 nan 0.000 0.515 252 I N -1.997 118.640 120.570 0.111 0.000 2.286 252 I HA -0.271 3.911 4.170 0.020 0.000 0.245 252 I C 2.128 178.357 176.117 0.186 0.000 1.104 252 I CA 1.098 62.480 61.300 0.138 0.000 1.397 252 I CB -0.728 37.401 38.000 0.215 0.000 1.072 252 I HN 0.358 nan 8.210 nan 0.000 0.417 253 W N 2.844 124.145 121.300 0.000 0.000 2.335 253 W HA -0.235 4.438 4.660 0.021 0.000 0.311 253 W C 2.606 179.035 176.519 -0.151 0.000 1.213 253 W CA 1.529 58.847 57.345 -0.045 0.000 1.274 253 W CB -0.480 28.948 29.460 -0.054 0.000 1.148 253 W HN -0.013 nan 8.180 nan 0.000 0.498 254 K N -0.716 119.611 120.400 -0.122 0.000 2.044 254 K HA -0.239 4.093 4.320 0.020 0.000 0.210 254 K C 1.968 178.373 176.600 -0.324 0.000 1.049 254 K CA 1.907 58.020 56.287 -0.289 0.000 0.927 254 K CB -0.854 31.500 32.500 -0.244 0.000 0.713 254 K HN 0.299 nan 8.250 nan 0.000 0.443 255 H N -0.335 118.657 119.070 -0.129 0.000 2.436 255 H HA -0.069 4.500 4.556 0.021 0.000 0.294 255 H C 2.153 177.434 175.328 -0.077 0.000 1.048 255 H CA 1.381 57.350 56.048 -0.132 0.000 1.353 255 H CB -0.152 29.479 29.762 -0.218 0.000 1.414 255 H HN 0.211 nan 8.280 nan 0.000 0.536 256 V N 0.188 120.133 119.914 0.052 0.000 2.667 256 V HA -0.116 4.017 4.120 0.020 0.000 0.252 256 V C 2.224 178.290 176.094 -0.046 0.000 1.065 256 V CA 0.943 63.270 62.300 0.045 0.000 1.083 256 V CB -0.727 31.147 31.823 0.085 0.000 0.692 256 V HN 0.183 nan 8.190 nan 0.000 0.468 257 I N 0.916 121.367 120.570 -0.199 0.000 2.163 257 I HA -0.213 3.970 4.170 0.020 0.000 0.243 257 I C 2.489 178.407 176.117 -0.330 0.000 1.085 257 I CA 2.218 63.189 61.300 -0.548 0.000 1.347 257 I CB -0.685 36.865 38.000 -0.751 0.000 1.044 257 I HN 0.290 nan 8.210 nan 0.000 0.408 258 D N 0.556 120.864 120.400 -0.152 0.000 2.123 258 D HA -0.160 4.492 4.640 0.020 0.000 0.196 258 D C 2.313 178.618 176.300 0.008 0.000 0.992 258 D CA 1.890 55.861 54.000 -0.047 0.000 0.833 258 D CB -0.497 40.300 40.800 -0.004 0.000 0.954 258 D HN 0.383 nan 8.370 nan 0.000 0.455 259 V N -1.287 118.644 119.914 0.028 0.000 2.358 259 V HA -0.169 3.963 4.120 0.020 0.000 0.246 259 V C 2.205 178.377 176.094 0.129 0.000 1.047 259 V CA 1.892 64.235 62.300 0.072 0.000 1.035 259 V CB -1.322 30.548 31.823 0.078 0.000 0.658 259 V HN 0.021 nan 8.190 nan 0.000 0.452 260 T N 0.345 114.984 114.554 0.142 0.000 2.777 260 T HA -0.158 4.204 4.350 0.020 0.000 0.266 260 T C 2.023 176.934 174.700 0.352 0.000 1.040 260 T CA 2.085 64.363 62.100 0.297 0.000 1.141 260 T CB -0.346 68.694 68.868 0.287 0.000 0.868 260 T HN 0.557 nan 8.240 nan 0.000 0.444 261 R N 0.577 121.218 120.500 0.235 0.000 2.236 261 R HA 0.170 4.523 4.340 0.020 0.000 0.208 261 R C 2.270 178.675 176.300 0.175 0.000 1.036 261 R CA 0.866 57.127 56.100 0.268 0.000 1.001 261 R CB -0.158 30.278 30.300 0.227 0.000 0.896 261 R HN 0.363 nan 8.270 nan 0.000 0.464 262 A N 0.850 123.746 122.820 0.127 0.000 1.887 262 A HA -0.046 4.287 4.320 0.020 0.000 0.212 262 A C 1.941 179.561 177.584 0.059 0.000 1.198 262 A CA 0.905 52.990 52.037 0.079 0.000 0.628 262 A CB -0.268 18.763 19.000 0.052 0.000 0.847 262 A HN 0.305 nan 8.150 nan 0.000 0.449 263 K N -1.224 119.210 120.400 0.056 0.000 1.967 263 K HA -0.075 4.257 4.320 0.020 0.000 0.212 263 K C 0.041 176.563 176.600 -0.131 0.000 1.044 263 K CA 0.917 57.158 56.287 -0.077 0.000 0.942 263 K CB -0.379 32.021 32.500 -0.165 0.000 0.726 263 K HN 0.429 nan 8.250 nan 0.000 0.440 264 Y N 0.371 120.719 120.300 0.080 0.000 2.295 264 Y HA 0.328 4.891 4.550 0.022 0.000 0.331 264 Y C 1.129 177.082 175.900 0.089 0.000 1.311 264 Y CA -0.716 57.432 58.100 0.080 0.000 1.430 264 Y CB 0.455 38.972 38.460 0.095 0.000 1.339 264 Y HN 0.207 nan 8.280 nan 0.000 0.552 265 G N -0.202 108.742 108.800 0.240 0.000 2.606 265 G HA2 0.410 4.382 3.960 0.020 0.000 0.252 265 G HA3 0.410 4.382 3.960 0.020 0.000 0.252 265 G C -0.768 174.246 174.900 0.190 0.000 1.206 265 G CA -0.421 44.780 45.100 0.167 0.000 0.861 265 G HN 0.823 nan 8.290 nan 0.000 0.561 266 A N 0.659 123.579 122.820 0.167 0.000 2.409 266 A HA 0.513 4.845 4.320 0.020 0.000 0.267 266 A C 0.854 178.447 177.584 0.014 0.000 1.127 266 A CA -0.137 51.985 52.037 0.142 0.000 0.795 266 A CB 0.607 19.730 19.000 0.205 0.000 1.061 266 A HN 0.693 nan 8.150 nan 0.000 0.502 267 K N 1.731 122.067 120.400 -0.108 0.000 4.643 267 K HA 0.137 4.470 4.320 0.020 0.000 0.226 267 K C 0.460 176.981 176.600 -0.132 0.000 1.147 267 K CA -0.011 56.218 56.287 -0.097 0.000 1.941 267 K CB -0.171 32.282 32.500 -0.079 0.000 2.803 267 K HN 0.828 nan 8.250 nan 0.000 0.590 268 N N 1.793 120.400 118.700 -0.156 0.000 2.295 268 N HA -0.007 4.745 4.740 0.020 0.000 0.273 268 N C 0.031 175.390 175.510 -0.252 0.000 1.318 268 N CA -0.171 52.793 53.050 -0.144 0.000 0.935 268 N CB -0.112 38.317 38.487 -0.098 0.000 1.061 268 N HN 0.181 nan 8.380 nan 0.000 0.462 269 K N -0.329 119.954 120.400 -0.195 0.000 2.140 269 K HA 0.270 4.602 4.320 0.020 0.000 0.237 269 K C -1.025 175.342 176.600 -0.388 0.000 1.045 269 K CA -0.259 55.910 56.287 -0.197 0.000 0.896 269 K CB 0.256 32.748 32.500 -0.013 0.000 1.122 269 K HN 0.270 nan 8.250 nan 0.000 0.503 270 F N 0.204 120.227 119.950 0.122 0.000 2.444 270 F HA 0.336 4.875 4.527 0.020 0.000 0.342 270 F C -0.470 175.545 175.800 0.359 0.000 1.121 270 F CA -1.064 57.060 58.000 0.207 0.000 0.997 270 F CB 2.051 41.153 39.000 0.169 0.000 1.130 270 F HN 0.074 nan 8.300 nan 0.000 0.454 271 V N 4.099 124.284 119.914 0.450 0.000 2.715 271 V HA 0.597 4.729 4.120 0.020 0.000 0.310 271 V C -0.757 175.320 176.094 -0.028 0.000 1.054 271 V CA -0.940 61.522 62.300 0.269 0.000 0.928 271 V CB 2.179 34.127 31.823 0.207 0.000 1.007 271 V HN 0.537 nan 8.190 nan 0.000 0.437 272 V N 4.174 123.811 119.914 -0.461 0.000 2.680 272 V HA 0.767 4.899 4.120 0.020 0.000 0.309 272 V C -1.061 174.761 176.094 -0.453 0.000 1.052 272 V CA -0.444 61.440 62.300 -0.693 0.000 0.908 272 V CB 2.262 33.216 31.823 -1.449 0.000 1.001 272 V HN 0.681 nan 8.190 nan 0.000 0.431 273 V N 6.513 126.193 119.914 -0.390 0.000 2.577 273 V HA 0.579 4.711 4.120 0.020 0.000 0.303 273 V C -0.694 175.210 176.094 -0.316 0.000 1.042 273 V CA -0.307 61.668 62.300 -0.542 0.000 0.872 273 V CB 2.075 33.435 31.823 -0.773 0.000 0.998 273 V HN 1.001 nan 8.190 nan 0.000 0.423 274 Q N 4.337 123.961 119.800 -0.294 0.000 2.316 274 Q HA 0.752 5.105 4.340 0.020 0.000 0.264 274 Q C -0.475 175.437 176.000 -0.146 0.000 0.987 274 Q CA -0.599 55.123 55.803 -0.134 0.000 0.852 274 Q CB 2.339 31.010 28.738 -0.111 0.000 1.287 274 Q HN 0.890 nan 8.270 nan 0.000 0.448 275 A N 2.465 125.240 122.820 -0.074 0.000 2.249 275 A HA 0.608 4.941 4.320 0.020 0.000 0.314 275 A C -0.152 177.426 177.584 -0.010 0.000 1.290 275 A CA -0.485 51.519 52.037 -0.054 0.000 0.893 275 A CB 0.225 19.205 19.000 -0.035 0.000 1.165 275 A HN 0.522 nan 8.150 nan 0.000 0.530 276 V N 1.181 121.082 119.914 -0.021 0.000 3.074 276 V HA 0.510 4.642 4.120 0.020 0.000 0.314 276 V C 0.205 176.293 176.094 -0.011 0.000 1.117 276 V CA -1.293 61.002 62.300 -0.008 0.000 1.014 276 V CB 1.578 33.390 31.823 -0.018 0.000 1.057 276 V HN 0.907 nan 8.190 nan 0.000 0.438 277 N N 0.608 119.303 118.700 -0.009 0.000 2.411 277 N HA 0.016 4.769 4.740 0.020 0.000 0.261 277 N C 0.493 175.995 175.510 -0.014 0.000 1.248 277 N CA -0.306 52.735 53.050 -0.015 0.000 0.885 277 N CB 0.907 39.383 38.487 -0.019 0.000 1.062 277 N HN 0.819 nan 8.380 nan 0.000 0.471 278 L N 5.093 126.304 121.223 -0.019 0.000 2.446 278 L HA 0.145 4.497 4.340 0.020 0.000 0.219 278 L C 2.140 179.021 176.870 0.019 0.000 1.116 278 L CA 0.875 55.714 54.840 -0.002 0.000 0.844 278 L CB -0.278 41.761 42.059 -0.034 0.000 0.970 278 L HN 0.600 nan 8.230 nan 0.000 0.457 279 R N -0.205 120.296 120.500 0.002 0.000 2.096 279 R HA -0.168 4.185 4.340 0.020 0.000 0.240 279 R C 2.239 178.526 176.300 -0.021 0.000 1.139 279 R CA 1.954 58.045 56.100 -0.015 0.000 0.952 279 R CB -0.674 29.602 30.300 -0.040 0.000 0.854 279 R HN 0.629 nan 8.270 nan 0.000 0.436 280 S N -0.051 115.639 115.700 -0.015 0.000 2.562 280 S HA 0.029 4.511 4.470 0.020 0.000 0.221 280 S C 1.549 176.146 174.600 -0.004 0.000 0.975 280 S CA 0.329 58.520 58.200 -0.016 0.000 0.918 280 S CB 0.120 63.310 63.200 -0.017 0.000 0.772 280 S HN 0.259 nan 8.310 nan 0.000 0.531 281 R N -0.280 120.227 120.500 0.010 0.000 2.312 281 R HA 0.401 4.753 4.340 0.020 0.000 0.205 281 R C 0.350 176.678 176.300 0.046 0.000 0.904 281 R CA -0.087 56.029 56.100 0.026 0.000 1.052 281 R CB -0.040 30.280 30.300 0.032 0.000 1.014 281 R HN 0.399 nan 8.270 nan 0.000 0.503 282 M N 0.902 120.528 119.600 0.043 0.000 2.226 282 M HA 0.017 4.509 4.480 0.020 0.000 0.324 282 M C 0.063 176.378 176.300 0.025 0.000 1.112 282 M CA 0.228 55.561 55.300 0.055 0.000 1.176 282 M CB 0.566 33.176 32.600 0.017 0.000 1.430 282 M HN -0.169 nan 8.290 nan 0.000 0.462 283 N N 2.721 121.443 118.700 0.037 0.000 2.800 283 N HA 0.407 5.159 4.740 0.020 0.000 0.240 283 N C -2.530 172.991 175.510 0.018 0.000 1.096 283 N CA -1.333 51.731 53.050 0.022 0.000 0.877 283 N CB 0.583 39.086 38.487 0.027 0.000 1.138 283 N HN 0.318 nan 8.380 nan 0.000 0.509 284 P HA 0.569 nan 4.420 nan 0.000 0.280 284 P C -2.869 174.405 177.300 -0.043 0.000 1.272 284 P CA -1.442 61.649 63.100 -0.015 0.000 0.819 284 P CB 0.131 31.824 31.700 -0.012 0.000 1.122 285 P HA 0.193 nan 4.420 nan 0.000 0.272 285 P C -0.337 176.896 177.300 -0.112 0.000 1.223 285 P CA -0.003 63.058 63.100 -0.063 0.000 0.784 285 P CB 0.427 32.099 31.700 -0.046 0.000 0.923 286 L N 3.150 124.289 121.223 -0.140 0.000 2.379 286 L HA 0.436 4.789 4.340 0.020 0.000 0.269 286 L C -1.820 174.917 176.870 -0.221 0.000 1.084 286 L CA -2.136 52.590 54.840 -0.190 0.000 0.802 286 L CB 0.862 42.808 42.059 -0.188 0.000 1.175 286 L HN 0.275 nan 8.230 nan 0.000 0.448 287 P HA 0.058 nan 4.420 nan 0.000 0.274 287 P C -0.273 176.666 177.300 -0.601 0.000 1.237 287 P CA -0.200 62.517 63.100 -0.639 0.000 0.793 287 P CB 0.427 31.348 31.700 -1.299 0.000 0.977 288 H N 0.303 119.114 119.070 -0.433 0.000 2.491 288 H HA -0.131 4.437 4.556 0.020 0.000 0.290 288 H C 1.294 176.519 175.328 -0.172 0.000 1.050 288 H CA 1.113 57.029 56.048 -0.219 0.000 1.309 288 H CB -1.438 28.261 29.762 -0.106 0.000 1.392 288 H HN 0.487 nan 8.280 nan 0.000 0.554 289 Y N -0.138 119.844 120.300 -0.530 0.000 2.471 289 Y HA 0.571 5.135 4.550 0.023 0.000 0.286 289 Y C 0.844 176.594 175.900 -0.251 0.000 1.188 289 Y CA -0.646 57.251 58.100 -0.340 0.000 1.286 289 Y CB -0.390 37.822 38.460 -0.413 0.000 1.072 289 Y HN 0.320 nan 8.280 nan 0.000 0.517 290 A N 2.492 125.169 122.820 -0.239 0.000 2.451 290 A HA 0.352 4.685 4.320 0.020 0.000 0.266 290 A C 0.281 177.808 177.584 -0.095 0.000 1.119 290 A CA -0.436 51.526 52.037 -0.125 0.000 0.786 290 A CB -0.023 18.919 19.000 -0.096 0.000 1.061 290 A HN 0.348 nan 8.150 nan 0.000 0.503 291 M N 1.959 121.465 119.600 -0.157 0.000 2.274 291 M HA 0.580 5.073 4.480 0.020 0.000 0.344 291 M C 0.731 177.030 176.300 -0.001 0.000 1.161 291 M CA 0.809 56.012 55.300 -0.161 0.000 1.126 291 M CB 0.452 32.791 32.600 -0.436 0.000 1.522 291 M HN 1.357 nan 8.290 nan 0.000 0.461 292 G N 2.515 111.296 108.800 -0.032 0.000 2.381 292 G HA2 -0.125 3.847 3.960 0.020 0.000 0.672 292 G HA3 -0.125 3.847 3.960 0.020 0.000 0.672 292 G C -1.202 173.747 174.900 0.082 0.000 1.324 292 G CA -1.133 44.018 45.100 0.086 0.000 0.975 292 G HN 0.707 nan 8.290 nan 0.000 0.593 293 N N 0.156 118.925 118.700 0.115 0.000 2.406 293 N HA 0.452 5.205 4.740 0.020 0.000 0.265 293 N C 0.213 175.714 175.510 -0.015 0.000 1.203 293 N CA 0.244 53.333 53.050 0.066 0.000 0.945 293 N CB 0.291 38.816 38.487 0.064 0.000 1.165 293 N HN 0.478 nan 8.380 nan 0.000 0.485 294 I N 1.812 122.363 120.570 -0.031 0.000 2.862 294 I HA 0.450 4.632 4.170 0.020 0.000 0.285 294 I C -0.370 175.689 176.117 -0.097 0.000 1.339 294 I CA -0.440 60.801 61.300 -0.098 0.000 1.002 294 I CB 0.377 38.380 38.000 0.006 0.000 1.618 294 I HN 0.397 nan 8.210 nan 0.000 0.593 295 A N 2.064 124.806 122.820 -0.130 0.000 2.527 295 A HA 0.933 5.265 4.320 0.020 0.000 0.293 295 A C -0.649 176.875 177.584 -0.099 0.000 1.117 295 A CA -0.567 51.424 52.037 -0.078 0.000 0.723 295 A CB 2.449 21.431 19.000 -0.030 0.000 1.313 295 A HN 0.260 nan 8.150 nan 0.000 0.411 296 T N -0.249 114.271 114.554 -0.057 0.000 2.865 296 T HA 0.592 4.954 4.350 0.020 0.000 0.294 296 T C -1.856 172.820 174.700 -0.040 0.000 1.119 296 T CA -0.357 61.721 62.100 -0.038 0.000 1.007 296 T CB 0.908 69.774 68.868 -0.002 0.000 1.225 296 T HN 0.449 nan 8.240 nan 0.000 0.515 297 L N 3.333 124.545 121.223 -0.018 0.000 2.305 297 L HA 0.605 4.957 4.340 0.020 0.000 0.284 297 L C -0.767 176.058 176.870 -0.076 0.000 1.013 297 L CA -0.389 54.388 54.840 -0.104 0.000 0.819 297 L CB 0.986 43.020 42.059 -0.042 0.000 1.227 297 L HN 0.561 nan 8.230 nan 0.000 0.417 298 L N 4.331 125.429 121.223 -0.208 0.000 2.313 298 L HA 0.526 4.879 4.340 0.020 0.000 0.283 298 L C -0.740 175.986 176.870 -0.239 0.000 1.013 298 L CA -0.395 54.392 54.840 -0.088 0.000 0.816 298 L CB 1.236 43.259 42.059 -0.060 0.000 1.236 298 L HN 0.308 nan 8.230 nan 0.000 0.419 299 F N 1.795 121.715 119.950 -0.050 0.000 2.450 299 F HA 0.751 5.290 4.527 0.019 0.000 0.332 299 F C 0.449 176.215 175.800 -0.057 0.000 1.093 299 F CA -0.503 57.458 58.000 -0.065 0.000 1.003 299 F CB 1.961 40.933 39.000 -0.046 0.000 1.151 299 F HN 0.473 nan 8.300 nan 0.000 0.474 300 A N 1.948 124.800 122.820 0.054 0.000 2.435 300 A HA 0.971 5.304 4.320 0.020 0.000 0.304 300 A C -1.478 176.220 177.584 0.190 0.000 1.064 300 A CA -0.578 51.506 52.037 0.079 0.000 0.727 300 A CB 1.533 20.524 19.000 -0.016 0.000 1.284 300 A HN 1.061 nan 8.150 nan 0.000 0.415 301 A N 0.365 123.397 122.820 0.354 0.000 2.574 301 A HA 0.791 5.123 4.320 0.020 0.000 0.297 301 A C -0.747 177.003 177.584 0.277 0.000 1.062 301 A CA 0.012 52.288 52.037 0.398 0.000 0.686 301 A CB 1.277 20.413 19.000 0.227 0.000 1.285 301 A HN 2.310 nan 8.150 nan 0.000 0.403 302 V N -0.108 119.918 119.914 0.188 0.000 2.823 302 V HA 0.765 4.898 4.120 0.020 0.000 0.312 302 V C -0.452 175.721 176.094 0.131 0.000 1.072 302 V CA -0.803 61.496 62.300 -0.003 0.000 0.937 302 V CB 1.862 33.375 31.823 -0.518 0.000 1.013 302 V HN 1.004 nan 8.190 nan 0.000 0.430 303 D N 2.984 123.470 120.400 0.143 0.000 2.377 303 D HA 0.298 4.950 4.640 0.020 0.000 0.245 303 D C 1.314 177.722 176.300 0.181 0.000 1.196 303 D CA 0.145 54.215 54.000 0.116 0.000 0.962 303 D CB 1.949 42.806 40.800 0.094 0.000 1.127 303 D HN 0.857 nan 8.370 nan 0.000 0.471 304 A N 0.874 123.725 122.820 0.052 0.000 1.986 304 A HA -0.255 4.078 4.320 0.020 0.000 0.220 304 A C 1.713 179.456 177.584 0.265 0.000 1.171 304 A CA 1.575 53.646 52.037 0.058 0.000 0.640 304 A CB -0.729 18.238 19.000 -0.055 0.000 0.811 304 A HN 0.718 nan 8.150 nan 0.000 0.451 305 E N -1.884 118.434 120.200 0.198 0.000 2.476 305 E HA -0.009 4.354 4.350 0.020 0.000 0.191 305 E C 1.011 177.709 176.600 0.162 0.000 1.064 305 E CA -0.142 56.350 56.400 0.154 0.000 0.866 305 E CB -0.097 29.654 29.700 0.085 0.000 0.952 305 E HN 0.822 nan 8.360 nan 0.000 0.492 306 W N 2.315 123.659 121.300 0.073 0.000 2.289 306 W HA -0.266 4.407 4.660 0.022 0.000 0.328 306 W C 0.414 176.905 176.519 -0.047 0.000 1.241 306 W CA 2.103 59.448 57.345 0.001 0.000 1.221 306 W CB -0.066 29.377 29.460 -0.028 0.000 1.175 306 W HN 0.053 nan 8.180 nan 0.000 0.457 307 D N 0.973 121.198 120.400 -0.291 0.000 2.980 307 D HA -0.223 4.429 4.640 0.020 0.000 0.218 307 D C -0.364 175.304 176.300 -1.054 0.000 1.225 307 D CA 1.164 54.810 54.000 -0.589 0.000 0.804 307 D CB -0.880 39.776 40.800 -0.240 0.000 0.906 307 D HN 0.396 nan 8.370 nan 0.000 0.396 308 K N 0.412 119.656 120.400 -1.926 0.000 1.884 308 K HA 0.469 4.801 4.320 0.020 0.000 0.250 308 K C -0.117 176.138 176.600 -0.575 0.000 1.009 308 K CA -0.941 54.689 56.287 -1.096 0.000 0.925 308 K CB 0.706 32.628 32.500 -0.964 0.000 1.839 308 K HN -0.008 nan 8.250 nan 0.000 0.735 309 D N 0.892 121.152 120.400 -0.235 0.000 2.294 309 D HA 0.093 4.745 4.640 0.020 0.000 0.250 309 D C 0.889 177.258 176.300 0.115 0.000 1.058 309 D CA -0.182 53.786 54.000 -0.053 0.000 0.950 309 D CB 0.817 41.549 40.800 -0.114 0.000 1.158 309 D HN 0.482 nan 8.370 nan 0.000 0.453 310 F N 0.783 120.782 119.950 0.083 0.000 2.202 310 F HA -0.019 4.520 4.527 0.020 0.000 0.301 310 F C -1.171 174.680 175.800 0.085 0.000 1.082 310 F CA 0.546 58.598 58.000 0.087 0.000 1.313 310 F CB -1.571 37.472 39.000 0.073 0.000 1.024 310 F HN 0.219 nan 8.300 nan 0.000 0.495 311 P HA -0.140 nan 4.420 nan 0.000 0.225 311 P C 1.077 178.337 177.300 -0.066 0.000 1.148 311 P CA 1.534 64.375 63.100 -0.433 0.000 0.779 311 P CB -0.196 31.170 31.700 -0.557 0.000 0.780 312 D N -0.505 119.922 120.400 0.044 0.000 2.312 312 D HA -0.055 4.597 4.640 0.020 0.000 0.211 312 D C 1.474 177.885 176.300 0.184 0.000 0.964 312 D CA 0.700 54.806 54.000 0.177 0.000 0.877 312 D CB 0.043 41.011 40.800 0.282 0.000 0.924 312 D HN 0.182 nan 8.370 nan 0.000 0.515 313 L N 0.250 121.538 121.223 0.107 0.000 2.509 313 L HA 0.081 4.433 4.340 0.020 0.000 0.222 313 L C 2.326 179.290 176.870 0.156 0.000 1.123 313 L CA -0.070 54.758 54.840 -0.019 0.000 0.856 313 L CB 0.108 42.062 42.059 -0.174 0.000 0.985 313 L HN -0.015 nan 8.230 nan 0.000 0.456 314 I N -0.098 120.572 120.570 0.166 0.000 2.252 314 I HA -0.161 4.021 4.170 0.020 0.000 0.245 314 I C 2.637 178.854 176.117 0.167 0.000 1.102 314 I CA 1.247 62.662 61.300 0.193 0.000 1.385 314 I CB -0.731 37.413 38.000 0.239 0.000 1.064 314 I HN 0.270 nan 8.210 nan 0.000 0.414 315 G N 1.869 110.758 108.800 0.148 0.000 2.628 315 G HA2 -0.244 3.728 3.960 0.020 0.000 0.217 315 G HA3 -0.244 3.728 3.960 0.020 0.000 0.217 315 G C -0.502 174.465 174.900 0.112 0.000 1.240 315 G CA 1.086 46.256 45.100 0.116 0.000 0.792 315 G HN 0.262 nan 8.290 nan 0.000 0.593 316 P HA -0.153 nan 4.420 nan 0.000 0.219 316 P C 2.098 179.479 177.300 0.134 0.000 1.158 316 P CA 1.160 64.349 63.100 0.149 0.000 0.895 316 P CB -0.211 31.620 31.700 0.219 0.000 0.792 317 L N -1.738 119.570 121.223 0.142 0.000 2.056 317 L HA -0.124 4.228 4.340 0.020 0.000 0.207 317 L C 2.849 179.748 176.870 0.048 0.000 1.078 317 L CA 1.368 56.252 54.840 0.075 0.000 0.749 317 L CB -0.606 41.496 42.059 0.071 0.000 0.901 317 L HN -0.127 nan 8.230 nan 0.000 0.433 318 R N -0.208 120.331 120.500 0.065 0.000 2.070 318 R HA -0.152 4.200 4.340 0.020 0.000 0.233 318 R C 2.250 178.569 176.300 0.032 0.000 1.137 318 R CA 2.067 58.193 56.100 0.043 0.000 0.945 318 R CB -0.385 29.942 30.300 0.045 0.000 0.845 318 R HN 0.276 nan 8.270 nan 0.000 0.430 319 T N 0.053 114.633 114.554 0.044 0.000 2.778 319 T HA -0.176 4.186 4.350 0.020 0.000 0.269 319 T C 1.792 176.515 174.700 0.037 0.000 1.050 319 T CA 1.744 63.867 62.100 0.039 0.000 1.137 319 T CB -0.287 68.612 68.868 0.050 0.000 0.860 319 T HN 0.250 nan 8.240 nan 0.000 0.468 320 S N 0.316 116.041 115.700 0.041 0.000 2.402 320 S HA -0.015 4.468 4.470 0.020 0.000 0.229 320 S C 1.710 176.323 174.600 0.021 0.000 1.021 320 S CA 0.563 58.785 58.200 0.037 0.000 0.974 320 S CB -0.273 62.940 63.200 0.021 0.000 0.800 320 S HN 0.234 nan 8.310 nan 0.000 0.484 321 L N 1.742 122.971 121.223 0.010 0.000 2.478 321 L HA 0.242 4.594 4.340 0.020 0.000 0.223 321 L C 0.652 177.525 176.870 0.006 0.000 1.140 321 L CA 0.735 55.576 54.840 0.002 0.000 0.842 321 L CB -0.717 41.339 42.059 -0.006 0.000 0.953 321 L HN 0.273 nan 8.230 nan 0.000 0.452 322 E N 0.756 120.963 120.200 0.011 0.000 2.480 322 E HA -0.043 4.319 4.350 0.020 0.000 0.258 322 E C 0.140 176.747 176.600 0.011 0.000 0.984 322 E CA 0.190 56.596 56.400 0.009 0.000 0.930 322 E CB 0.298 30.004 29.700 0.009 0.000 0.936 322 E HN 0.161 nan 8.360 nan 0.000 0.466 323 K N 2.095 122.500 120.400 0.009 0.000 2.448 323 K HA 0.091 4.423 4.320 0.020 0.000 0.278 323 K C -0.003 176.601 176.600 0.007 0.000 1.009 323 K CA 0.360 56.654 56.287 0.013 0.000 0.995 323 K CB 0.749 33.256 32.500 0.013 0.000 0.917 323 K HN 0.356 nan 8.250 nan 0.000 0.481 324 T N 1.386 115.944 114.554 0.007 0.000 2.949 324 T HA 0.087 4.450 4.350 0.020 0.000 0.287 324 T C 0.864 175.554 174.700 -0.016 0.000 1.034 324 T CA -0.849 61.245 62.100 -0.009 0.000 1.018 324 T CB 1.189 70.045 68.868 -0.019 0.000 1.135 324 T HN 0.654 nan 8.240 nan 0.000 0.532 325 E N 0.046 120.228 120.200 -0.031 0.000 2.502 325 E HA 0.040 4.402 4.350 0.020 0.000 0.194 325 E C -0.609 175.960 176.600 -0.051 0.000 1.062 325 E CA 0.107 56.486 56.400 -0.034 0.000 0.867 325 E CB 0.066 29.747 29.700 -0.032 0.000 0.888 325 E HN 0.384 nan 8.360 nan 0.000 0.510 326 D N 2.392 122.750 120.400 -0.070 0.000 2.210 326 D HA 0.085 4.737 4.640 0.020 0.000 0.249 326 D C -0.351 175.914 176.300 -0.059 0.000 1.078 326 D CA -0.427 53.516 54.000 -0.096 0.000 0.875 326 D CB 1.316 41.994 40.800 -0.202 0.000 1.175 326 D HN 0.105 nan 8.370 nan 0.000 0.440 327 D N 0.100 120.467 120.400 -0.055 0.000 2.360 327 D HA -0.054 4.598 4.640 0.020 0.000 0.242 327 D C 1.499 177.753 176.300 -0.077 0.000 1.184 327 D CA -0.067 53.837 54.000 -0.159 0.000 0.930 327 D CB 0.705 41.412 40.800 -0.155 0.000 1.161 327 D HN 0.304 nan 8.370 nan 0.000 0.447 328 H N 1.807 120.976 119.070 0.165 0.000 2.289 328 H HA -0.166 4.432 4.556 0.071 0.000 0.296 328 H C 1.455 176.883 175.328 0.167 0.000 1.091 328 H CA 1.421 57.580 56.048 0.183 0.000 1.274 328 H CB -0.737 29.200 29.762 0.290 0.000 1.364 328 H HN 0.466 nan 8.280 nan 0.000 0.490 329 N N 0.768 119.643 118.700 0.293 0.000 2.091 329 N HA -0.203 4.550 4.740 0.020 0.000 0.193 329 N C 2.011 177.615 175.510 0.156 0.000 1.021 329 N CA 1.419 54.596 53.050 0.212 0.000 0.862 329 N CB -0.758 37.827 38.487 0.163 0.000 1.018 329 N HN 0.600 nan 8.380 nan 0.000 0.429 330 H N 0.669 119.772 119.070 0.056 0.000 2.299 330 H HA 0.020 4.559 4.556 -0.028 0.000 0.302 330 H C 1.945 177.286 175.328 0.022 0.000 1.078 330 H CA 1.235 57.298 56.048 0.026 0.000 1.323 330 H CB 0.241 30.005 29.762 0.005 0.000 1.381 330 H HN 0.241 nan 8.280 nan 0.000 0.498 331 E N 0.274 120.600 120.200 0.209 0.000 2.114 331 E HA -0.223 4.139 4.350 0.020 0.000 0.199 331 E C 2.275 178.944 176.600 0.115 0.000 1.008 331 E CA 1.265 57.745 56.400 0.133 0.000 0.810 331 E CB -0.044 29.730 29.700 0.122 0.000 0.739 331 E HN 0.517 nan 8.360 nan 0.000 0.456 332 L N 0.226 121.520 121.223 0.118 0.000 2.093 332 L HA -0.193 4.160 4.340 0.020 0.000 0.208 332 L C 2.546 179.432 176.870 0.026 0.000 1.085 332 L CA 0.406 55.291 54.840 0.074 0.000 0.755 332 L CB -0.209 41.900 42.059 0.082 0.000 0.904 332 L HN 0.207 nan 8.230 nan 0.000 0.435 333 L N -0.209 121.034 121.223 0.033 0.000 2.072 333 L HA -0.175 4.178 4.340 0.020 0.000 0.205 333 L C 2.490 179.326 176.870 -0.056 0.000 1.079 333 L CA 1.711 56.540 54.840 -0.017 0.000 0.752 333 L CB -0.485 41.544 42.059 -0.050 0.000 0.906 333 L HN 0.051 nan 8.230 nan 0.000 0.436 334 K N -0.537 119.856 120.400 -0.012 0.000 2.015 334 K HA -0.204 4.128 4.320 0.020 0.000 0.216 334 K C 1.952 178.377 176.600 -0.291 0.000 1.052 334 K CA 1.614 57.842 56.287 -0.099 0.000 0.937 334 K CB -0.914 31.555 32.500 -0.052 0.000 0.719 334 K HN 0.575 nan 8.250 nan 0.000 0.446 335 G N 1.249 109.890 108.800 -0.265 0.000 2.586 335 G HA2 -0.317 3.655 3.960 0.020 0.000 0.218 335 G HA3 -0.317 3.655 3.960 0.020 0.000 0.218 335 G C 1.504 176.197 174.900 -0.346 0.000 1.216 335 G CA 1.375 46.266 45.100 -0.347 0.000 0.786 335 G HN 0.213 nan 8.290 nan 0.000 0.583 336 M N 0.039 119.465 119.600 -0.289 0.000 2.149 336 M HA -0.080 4.412 4.480 0.020 0.000 0.261 336 M C 2.832 178.778 176.300 -0.591 0.000 1.064 336 M CA 1.715 56.678 55.300 -0.560 0.000 1.102 336 M CB -0.465 31.930 32.600 -0.342 0.000 1.369 336 M HN 0.204 nan 8.290 nan 0.000 0.408 337 T N -0.548 113.827 114.554 -0.299 0.000 2.699 337 T HA -0.234 4.128 4.350 0.020 0.000 0.268 337 T C 1.828 176.412 174.700 -0.193 0.000 1.036 337 T CA 1.603 63.595 62.100 -0.180 0.000 1.147 337 T CB -0.445 68.350 68.868 -0.121 0.000 0.862 337 T HN 0.564 nan 8.240 nan 0.000 0.446 338 C N 0.572 119.698 119.300 -0.289 0.000 2.500 338 C HA 0.144 4.616 4.460 0.020 0.000 0.279 338 C C 2.471 177.363 174.990 -0.163 0.000 1.288 338 C CA 0.093 58.966 59.018 -0.243 0.000 1.710 338 C CB -1.341 26.159 27.740 -0.400 0.000 2.052 338 C HN 0.388 nan 8.230 nan 0.000 0.488 339 L N 0.096 121.182 121.223 -0.229 0.000 2.187 339 L HA -0.104 4.248 4.340 0.020 0.000 0.213 339 L C 1.994 178.881 176.870 0.029 0.000 1.100 339 L CA 1.914 56.686 54.840 -0.113 0.000 0.765 339 L CB -1.072 40.878 42.059 -0.182 0.000 0.904 339 L HN 0.524 nan 8.230 nan 0.000 0.437 340 Y N -1.978 118.321 120.300 -0.001 0.000 2.436 340 Y HA 0.003 4.565 4.550 0.021 0.000 0.288 340 Y C 1.698 177.593 175.900 -0.008 0.000 1.112 340 Y CA -0.147 57.952 58.100 -0.002 0.000 1.220 340 Y CB 0.340 38.798 38.460 -0.004 0.000 1.073 340 Y HN 0.034 nan 8.280 nan 0.000 0.552 341 E N 0.928 121.205 120.200 0.128 0.000 2.349 341 E HA 0.204 4.566 4.350 0.020 0.000 0.201 341 E C -0.751 175.868 176.600 0.032 0.000 1.087 341 E CA -0.050 56.388 56.400 0.063 0.000 1.128 341 E CB -0.196 29.526 29.700 0.036 0.000 1.188 341 E HN 0.252 nan 8.360 nan 0.000 0.445 342 L N 0.890 122.140 121.223 0.045 0.000 2.322 342 L HA 0.389 4.741 4.340 0.020 0.000 0.279 342 L C 0.357 177.236 176.870 0.014 0.000 1.036 342 L CA -0.821 54.031 54.840 0.020 0.000 0.807 342 L CB 1.521 43.600 42.059 0.033 0.000 1.226 342 L HN 0.029 nan 8.230 nan 0.000 0.433 343 E N 4.176 124.363 120.200 -0.023 0.000 2.373 343 E HA 0.132 4.494 4.350 0.020 0.000 0.263 343 E C -1.585 174.982 176.600 -0.056 0.000 1.073 343 E CA -1.326 55.048 56.400 -0.043 0.000 0.894 343 E CB 0.907 30.562 29.700 -0.076 0.000 1.008 343 E HN 0.257 nan 8.360 nan 0.000 0.420 344 P HA -0.189 nan 4.420 nan 0.000 0.220 344 P C 0.637 177.889 177.300 -0.082 0.000 1.148 344 P CA 1.088 64.161 63.100 -0.045 0.000 0.803 344 P CB 0.283 31.967 31.700 -0.027 0.000 0.782 345 Q N 0.257 119.934 119.800 -0.206 0.000 2.451 345 Q HA -0.034 4.318 4.340 0.020 0.000 0.206 345 Q C 1.205 177.175 176.000 -0.050 0.000 0.947 345 Q CA 0.984 56.641 55.803 -0.244 0.000 0.937 345 Q CB -0.488 27.762 28.738 -0.813 0.000 1.025 345 Q HN 0.361 nan 8.270 nan 0.000 0.511 346 E N 0.497 120.685 120.200 -0.020 0.000 2.478 346 E HA 0.103 4.466 4.350 0.020 0.000 0.194 346 E C -0.153 176.538 176.600 0.151 0.000 1.045 346 E CA -0.185 56.265 56.400 0.084 0.000 0.868 346 E CB 0.393 30.072 29.700 -0.036 0.000 0.885 346 E HN 0.148 nan 8.360 nan 0.000 0.505 347 L N 1.668 122.942 121.223 0.085 0.000 2.296 347 L HA 0.379 4.731 4.340 0.020 0.000 0.286 347 L C -1.082 175.796 176.870 0.013 0.000 1.023 347 L CA -0.793 54.082 54.840 0.059 0.000 0.812 347 L CB 1.182 43.265 42.059 0.041 0.000 1.223 347 L HN -0.125 nan 8.230 nan 0.000 0.421 348 L N 5.019 126.212 121.223 -0.050 0.000 2.346 348 L HA 0.841 5.193 4.340 0.020 0.000 0.276 348 L C -0.538 176.165 176.870 -0.278 0.000 1.006 348 L CA 0.186 54.924 54.840 -0.170 0.000 0.817 348 L CB 1.934 43.899 42.059 -0.157 0.000 1.272 348 L HN 0.821 nan 8.230 nan 0.000 0.421 349 S N 2.935 118.403 115.700 -0.387 0.000 2.570 349 S HA 0.827 5.309 4.470 0.020 0.000 0.286 349 S C -1.107 173.137 174.600 -0.594 0.000 1.099 349 S CA -0.573 57.415 58.200 -0.353 0.000 0.913 349 S CB 1.430 64.504 63.200 -0.209 0.000 1.085 349 S HN 0.345 nan 8.310 nan 0.000 0.480 350 F N 0.556 120.419 119.950 -0.145 0.000 2.562 350 F HA 0.526 5.064 4.527 0.019 0.000 0.319 350 F C 0.297 176.045 175.800 -0.087 0.000 1.154 350 F CA -0.318 57.620 58.000 -0.104 0.000 0.931 350 F CB 2.610 41.541 39.000 -0.116 0.000 1.198 350 F HN 0.644 nan 8.300 nan 0.000 0.444 351 T N 1.528 116.145 114.554 0.105 0.000 2.945 351 T HA 0.681 5.043 4.350 0.020 0.000 0.286 351 T C -0.574 174.220 174.700 0.156 0.000 1.025 351 T CA -0.868 61.300 62.100 0.113 0.000 1.039 351 T CB 1.540 70.474 68.868 0.109 0.000 1.068 351 T HN 0.511 nan 8.240 nan 0.000 0.497 352 S N 0.229 116.058 115.700 0.216 0.000 2.526 352 S HA 0.493 4.975 4.470 0.020 0.000 0.293 352 S C -1.186 173.697 174.600 0.472 0.000 1.092 352 S CA -0.972 57.371 58.200 0.237 0.000 0.980 352 S CB 1.161 64.439 63.200 0.130 0.000 1.048 352 S HN 0.745 nan 8.310 nan 0.000 0.483 353 W N 0.757 122.094 121.300 0.060 0.000 2.693 353 W HA 0.389 5.061 4.660 0.019 0.000 0.415 353 W C -0.237 176.253 176.519 -0.049 0.000 0.932 353 W CA -2.111 55.255 57.345 0.035 0.000 2.200 353 W CB -0.589 29.005 29.460 0.223 0.000 1.188 353 W HN 0.555 nan 8.180 nan 0.000 0.665 354 C N 1.327 120.726 119.300 0.164 0.000 2.593 354 C HA 0.267 4.739 4.460 0.020 0.000 0.409 354 C C 1.309 176.284 174.990 -0.025 0.000 1.304 354 C CA -0.054 59.011 59.018 0.079 0.000 2.007 354 C CB -0.254 27.525 27.740 0.064 0.000 2.614 354 C HN 0.527 nan 8.230 nan 0.000 0.585 355 R N 1.978 122.457 120.500 -0.036 0.000 3.423 355 R HA -0.175 4.177 4.340 0.020 0.000 0.271 355 R C -0.093 176.104 176.300 -0.173 0.000 1.093 355 R CA 0.312 56.366 56.100 -0.077 0.000 0.730 355 R CB -1.781 28.485 30.300 -0.056 0.000 1.190 355 R HN 0.745 nan 8.270 nan 0.000 0.437 356 L N -0.679 120.354 121.223 -0.316 0.000 2.808 356 L HA 0.211 4.563 4.340 0.020 0.000 0.246 356 L C 1.489 178.104 176.870 -0.425 0.000 1.153 356 L CA 0.585 55.125 54.840 -0.500 0.000 0.956 356 L CB 0.831 42.321 42.059 -0.948 0.000 1.270 356 L HN 0.632 nan 8.230 nan 0.000 0.528 357 G N -0.051 108.623 108.800 -0.210 0.000 2.225 357 G HA2 -0.330 3.642 3.960 0.020 0.000 0.267 357 G HA3 -0.330 3.642 3.960 0.020 0.000 0.267 357 G C 0.715 175.670 174.900 0.092 0.000 1.024 357 G CA 0.417 45.489 45.100 -0.047 0.000 0.784 357 G HN 0.420 nan 8.290 nan 0.000 0.507 358 F N -1.414 118.555 119.950 0.033 0.000 2.216 358 F HA -0.032 4.507 4.527 0.020 0.000 0.300 358 F C 2.276 178.018 175.800 -0.097 0.000 1.085 358 F CA 0.890 58.882 58.000 -0.014 0.000 1.326 358 F CB -0.082 38.940 39.000 0.037 0.000 1.027 358 F HN 0.355 nan 8.300 nan 0.000 0.497 359 Y N -0.535 119.901 120.300 0.228 0.000 2.502 359 Y HA -0.056 4.506 4.550 0.020 0.000 0.295 359 Y C 1.140 177.080 175.900 0.067 0.000 1.193 359 Y CA 0.161 58.334 58.100 0.122 0.000 1.295 359 Y CB -0.270 38.253 38.460 0.105 0.000 1.059 359 Y HN 0.001 nan 8.280 nan 0.000 0.514 360 D N -0.590 119.902 120.400 0.153 0.000 2.407 360 D HA 0.119 4.771 4.640 0.020 0.000 0.208 360 D C 0.177 176.476 176.300 -0.002 0.000 1.083 360 D CA 0.207 54.247 54.000 0.067 0.000 0.844 360 D CB 0.396 41.215 40.800 0.032 0.000 0.967 360 D HN 0.204 nan 8.370 nan 0.000 0.506 361 L N 1.931 123.150 121.223 -0.006 0.000 2.597 361 L HA 0.052 4.404 4.340 0.020 0.000 0.271 361 L C 0.161 176.939 176.870 -0.152 0.000 1.157 361 L CA 0.453 55.213 54.840 -0.133 0.000 0.928 361 L CB 0.211 42.206 42.059 -0.107 0.000 1.216 361 L HN -0.199 nan 8.230 nan 0.000 0.481 362 D N 3.048 123.237 120.400 -0.352 0.000 2.620 362 D HA 0.186 4.838 4.640 0.020 0.000 0.252 362 D C 0.146 176.055 176.300 -0.651 0.000 1.207 362 D CA -0.456 53.326 54.000 -0.364 0.000 0.884 362 D CB 1.180 41.852 40.800 -0.214 0.000 1.262 362 D HN 0.212 nan 8.370 nan 0.000 0.552 363 F N 1.605 121.008 119.950 -0.911 0.000 2.789 363 F HA 0.253 4.793 4.527 0.020 0.000 0.300 363 F C 2.076 177.230 175.800 -1.076 0.000 1.132 363 F CA 0.782 58.107 58.000 -1.124 0.000 1.404 363 F CB 0.783 38.811 39.000 -1.620 0.000 1.114 363 F HN 0.658 nan 8.300 nan 0.000 0.584 364 G N -0.948 107.408 108.800 -0.740 0.000 2.273 364 G HA2 -0.224 3.748 3.960 0.020 0.000 0.162 364 G HA3 -0.224 3.748 3.960 0.020 0.000 0.162 364 G C 0.111 174.976 174.900 -0.059 0.000 1.006 364 G CA -0.136 44.768 45.100 -0.327 0.000 0.704 364 G HN 0.430 nan 8.290 nan 0.000 0.487 365 W N 0.060 121.327 121.300 -0.054 0.000 1.948 365 W HA 0.638 5.311 4.660 0.021 0.000 0.300 365 W C 0.689 177.220 176.519 0.019 0.000 0.890 365 W CA -0.875 56.453 57.345 -0.028 0.000 1.799 365 W CB 0.168 29.605 29.460 -0.039 0.000 1.073 365 W HN 1.365 nan 8.180 nan 0.000 0.499 366 G N 1.075 109.845 108.800 -0.050 0.000 2.392 366 G HA2 -0.003 3.969 3.960 0.020 0.000 0.677 366 G HA3 -0.003 3.969 3.960 0.020 0.000 0.677 366 G C -0.909 174.087 174.900 0.161 0.000 1.334 366 G CA -1.372 43.781 45.100 0.088 0.000 0.961 366 G HN 0.130 nan 8.290 nan 0.000 0.616 367 K N 0.686 121.200 120.400 0.191 0.000 2.090 367 K HA 0.522 4.854 4.320 0.020 0.000 0.250 367 K C -2.199 174.510 176.600 0.182 0.000 1.004 367 K CA -1.393 55.018 56.287 0.207 0.000 0.919 367 K CB 0.873 33.450 32.500 0.129 0.000 1.045 367 K HN 0.274 nan 8.250 nan 0.000 0.471 368 P HA -0.041 nan 4.420 nan 0.000 0.272 368 P C 0.141 177.430 177.300 -0.018 0.000 1.223 368 P CA -0.223 62.636 63.100 -0.401 0.000 0.784 368 P CB 0.499 31.911 31.700 -0.480 0.000 0.923 369 L N 1.237 122.445 121.223 -0.026 0.000 2.162 369 L HA 0.173 4.525 4.340 0.020 0.000 0.205 369 L C 0.313 177.317 176.870 0.223 0.000 1.086 369 L CA 1.834 56.734 54.840 0.100 0.000 0.778 369 L CB -0.252 41.841 42.059 0.056 0.000 0.928 369 L HN 0.242 nan 8.230 nan 0.000 0.446 370 S N -1.556 114.255 115.700 0.184 0.000 2.537 370 S HA 0.812 5.294 4.470 0.020 0.000 0.270 370 S C -1.140 173.470 174.600 0.016 0.000 1.142 370 S CA -0.348 58.038 58.200 0.310 0.000 0.870 370 S CB 1.846 65.309 63.200 0.438 0.000 1.112 370 S HN 0.297 nan 8.310 nan 0.000 0.466 371 A N 1.452 124.257 122.820 -0.024 0.000 2.330 371 A HA 0.809 5.141 4.320 0.020 0.000 0.313 371 A C -0.497 177.004 177.584 -0.140 0.000 1.124 371 A CA -0.460 51.378 52.037 -0.332 0.000 0.774 371 A CB 0.290 19.000 19.000 -0.483 0.000 1.198 371 A HN 0.871 nan 8.150 nan 0.000 0.465 372 C N -0.268 118.816 119.300 -0.361 0.000 3.259 372 C HA 1.006 5.478 4.460 0.020 0.000 0.328 372 C C 0.526 175.195 174.990 -0.534 0.000 1.425 372 C CA -0.324 58.436 59.018 -0.430 0.000 1.465 372 C CB 1.809 29.464 27.740 -0.141 0.000 1.890 372 C HN 1.045 nan 8.230 nan 0.000 0.450 373 T N -1.103 113.067 114.554 -0.639 0.000 2.647 373 T HA 0.627 4.990 4.350 0.020 0.000 0.295 373 T C -0.734 173.957 174.700 -0.015 0.000 1.126 373 T CA 0.041 61.978 62.100 -0.271 0.000 1.040 373 T CB 1.730 70.373 68.868 -0.375 0.000 1.472 373 T HN 0.750 nan 8.240 nan 0.000 0.500 374 T N 0.952 115.596 114.554 0.150 0.000 2.919 374 T HA 0.573 4.936 4.350 0.020 0.000 0.282 374 T C -0.700 174.208 174.700 0.347 0.000 1.020 374 T CA -0.358 61.904 62.100 0.270 0.000 0.994 374 T CB 1.250 70.285 68.868 0.279 0.000 1.180 374 T HN 0.643 nan 8.240 nan 0.000 0.566 375 T N 2.370 117.113 114.554 0.315 0.000 2.739 375 T HA 0.291 4.653 4.350 0.020 0.000 0.298 375 T C -0.300 174.425 174.700 0.043 0.000 0.929 375 T CA -0.190 62.033 62.100 0.205 0.000 1.014 375 T CB -0.629 68.323 68.868 0.140 0.000 0.914 375 T HN 0.405 nan 8.240 nan 0.000 0.509 376 F N 7.496 127.311 119.950 -0.226 0.000 2.533 376 F HA 0.222 4.761 4.527 0.021 0.000 0.378 376 F C -1.422 174.164 175.800 -0.356 0.000 1.070 376 F CA -2.245 55.371 58.000 -0.640 0.000 1.172 376 F CB 0.868 39.656 39.000 -0.355 0.000 1.085 376 F HN 0.346 nan 8.300 nan 0.000 0.552 377 P HA 0.069 nan 4.420 nan 0.000 0.225 377 P C -1.270 175.725 177.300 -0.508 0.000 1.768 377 P CA 0.150 62.965 63.100 -0.476 0.000 0.943 377 P CB 0.016 31.512 31.700 -0.340 0.000 1.936 378 K N 1.135 121.255 120.400 -0.467 0.000 2.464 378 K HA 0.373 4.705 4.320 0.020 0.000 0.253 378 K C 0.192 176.743 176.600 -0.082 0.000 0.933 378 K CA -1.095 55.038 56.287 -0.257 0.000 0.801 378 K CB 2.541 34.886 32.500 -0.258 0.000 1.271 378 K HN 0.075 nan 8.250 nan 0.000 0.430 379 R N 1.732 122.209 120.500 -0.038 0.000 2.585 379 R HA 0.031 4.383 4.340 0.020 0.000 0.275 379 R C 0.239 176.540 176.300 0.002 0.000 1.018 379 R CA 0.374 56.475 56.100 0.002 0.000 1.072 379 R CB -0.060 30.253 30.300 0.021 0.000 0.953 379 R HN 0.619 nan 8.270 nan 0.000 0.419 380 N N -0.371 118.323 118.700 -0.009 0.000 2.714 380 N HA -0.218 4.534 4.740 0.020 0.000 0.250 380 N C -1.182 174.257 175.510 -0.117 0.000 1.117 380 N CA 1.405 54.414 53.050 -0.068 0.000 0.719 380 N CB -1.079 37.376 38.487 -0.053 0.000 1.081 380 N HN 0.670 nan 8.380 nan 0.000 0.557 381 A N -0.601 122.199 122.820 -0.034 0.000 2.690 381 A HA 0.752 5.084 4.320 0.020 0.000 0.342 381 A C 0.683 178.232 177.584 -0.058 0.000 1.410 381 A CA 0.230 52.262 52.037 -0.008 0.000 0.958 381 A CB 0.336 19.501 19.000 0.274 0.000 1.153 381 A HN 0.471 nan 8.150 nan 0.000 0.497 382 A N 1.963 124.630 122.820 -0.256 0.000 2.247 382 A HA 0.879 5.211 4.320 0.020 0.000 0.313 382 A C -0.690 176.847 177.584 -0.078 0.000 1.109 382 A CA -0.531 51.395 52.037 -0.185 0.000 0.890 382 A CB 0.850 19.635 19.000 -0.359 0.000 1.239 382 A HN 0.932 nan 8.150 nan 0.000 0.506 383 L N 0.411 121.676 121.223 0.070 0.000 2.505 383 L HA 0.495 4.847 4.340 0.020 0.000 0.266 383 L C -1.478 175.485 176.870 0.156 0.000 0.954 383 L CA -0.166 54.666 54.840 -0.015 0.000 0.852 383 L CB 1.333 43.258 42.059 -0.224 0.000 1.282 383 L HN 0.696 nan 8.230 nan 0.000 0.403 384 L N 5.072 126.382 121.223 0.145 0.000 2.295 384 L HA 0.630 4.982 4.340 0.020 0.000 0.285 384 L C -0.108 176.866 176.870 0.174 0.000 1.035 384 L CA -0.191 54.768 54.840 0.198 0.000 0.806 384 L CB 1.802 43.939 42.059 0.131 0.000 1.214 384 L HN 0.562 nan 8.230 nan 0.000 0.426 385 M N 1.359 121.123 119.600 0.273 0.000 2.572 385 M HA 0.375 4.867 4.480 0.020 0.000 0.299 385 M C -1.059 175.443 176.300 0.336 0.000 1.205 385 M CA -0.943 54.557 55.300 0.334 0.000 0.876 385 M CB 2.420 35.242 32.600 0.371 0.000 1.728 385 M HN 0.445 nan 8.290 nan 0.000 0.458 386 D N 1.392 122.002 120.400 0.350 0.000 2.378 386 D HA 0.142 4.795 4.640 0.020 0.000 0.238 386 D C -0.315 176.169 176.300 0.306 0.000 1.180 386 D CA 0.686 54.860 54.000 0.290 0.000 0.895 386 D CB 1.015 41.999 40.800 0.307 0.000 1.192 386 D HN 0.418 nan 8.370 nan 0.000 0.438 387 T N 0.569 115.180 114.554 0.094 0.000 2.943 387 T HA 0.144 4.506 4.350 0.020 0.000 0.284 387 T C 1.396 175.815 174.700 -0.468 0.000 1.015 387 T CA -0.601 61.462 62.100 -0.063 0.000 1.042 387 T CB 1.549 70.412 68.868 -0.008 0.000 1.055 387 T HN 0.269 nan 8.240 nan 0.000 0.500 388 R N 1.051 121.136 120.500 -0.693 0.000 2.159 388 R HA -0.095 4.257 4.340 0.020 0.000 0.237 388 R C 2.035 178.099 176.300 -0.393 0.000 1.131 388 R CA 1.838 57.394 56.100 -0.907 0.000 0.982 388 R CB -0.276 29.734 30.300 -0.484 0.000 0.868 388 R HN 0.673 nan 8.270 nan 0.000 0.453 389 S N -1.725 113.841 115.700 -0.223 0.000 2.562 389 S HA 0.103 4.586 4.470 0.020 0.000 0.221 389 S C 1.429 175.982 174.600 -0.079 0.000 0.975 389 S CA 0.463 58.595 58.200 -0.113 0.000 0.918 389 S CB 0.561 63.718 63.200 -0.072 0.000 0.772 389 S HN 0.519 nan 8.310 nan 0.000 0.531 390 G N 1.324 110.070 108.800 -0.089 0.000 2.220 390 G HA2 -0.249 3.724 3.960 0.020 0.000 0.269 390 G HA3 -0.249 3.724 3.960 0.020 0.000 0.269 390 G C -0.371 174.520 174.900 -0.014 0.000 0.977 390 G CA 0.473 45.554 45.100 -0.032 0.000 0.634 390 G HN 0.591 nan 8.290 nan 0.000 0.539 391 D N 0.807 121.194 120.400 -0.020 0.000 2.253 391 D HA 0.559 5.211 4.640 0.020 0.000 0.249 391 D C 1.015 177.322 176.300 0.012 0.000 1.049 391 D CA 1.111 55.109 54.000 -0.004 0.000 0.929 391 D CB 0.892 41.687 40.800 -0.008 0.000 1.176 391 D HN 1.370 nan 8.370 nan 0.000 0.437 392 G N -0.700 108.118 108.800 0.031 0.000 2.855 392 G HA2 0.027 4.000 3.960 0.020 0.000 0.352 392 G HA3 0.027 4.000 3.960 0.020 0.000 0.352 392 G C -0.986 173.965 174.900 0.086 0.000 1.415 392 G CA -0.395 44.745 45.100 0.068 0.000 0.871 392 G HN 0.616 nan 8.290 nan 0.000 0.543 393 V N 0.084 120.086 119.914 0.145 0.000 2.851 393 V HA 0.544 4.676 4.120 0.020 0.000 0.307 393 V C -0.215 176.060 176.094 0.301 0.000 1.129 393 V CA -0.887 61.509 62.300 0.161 0.000 0.932 393 V CB 1.967 33.801 31.823 0.019 0.000 1.024 393 V HN 0.849 nan 8.190 nan 0.000 0.426 394 E N 2.627 123.026 120.200 0.333 0.000 2.174 394 E HA 0.679 5.041 4.350 0.020 0.000 0.282 394 E C -0.362 176.514 176.600 0.460 0.000 0.992 394 E CA -0.523 56.122 56.400 0.408 0.000 0.803 394 E CB 2.165 32.191 29.700 0.544 0.000 1.090 394 E HN 0.831 nan 8.360 nan 0.000 0.396 395 A N 3.825 126.916 122.820 0.451 0.000 2.258 395 A HA 0.333 4.666 4.320 0.020 0.000 0.316 395 A C -1.341 176.479 177.584 0.392 0.000 1.279 395 A CA -0.646 51.658 52.037 0.446 0.000 0.876 395 A CB 0.157 19.406 19.000 0.416 0.000 1.170 395 A HN 0.586 nan 8.150 nan 0.000 0.520 396 W N 3.091 124.523 121.300 0.219 0.000 2.316 396 W HA 0.496 5.168 4.660 0.021 0.000 0.339 396 W C -0.378 176.231 176.519 0.150 0.000 1.002 396 W CA -0.389 57.068 57.345 0.187 0.000 1.465 396 W CB 0.964 30.463 29.460 0.065 0.000 1.300 396 W HN 0.467 nan 8.180 nan 0.000 0.378 397 L N 7.375 128.802 121.223 0.340 0.000 2.295 397 L HA 0.616 4.969 4.340 0.020 0.000 0.281 397 L C -2.585 174.411 176.870 0.209 0.000 1.018 397 L CA -2.611 52.350 54.840 0.202 0.000 0.841 397 L CB 0.877 42.969 42.059 0.054 0.000 1.218 397 L HN 0.016 nan 8.230 nan 0.000 0.424 398 P HA 0.491 nan 4.420 nan 0.000 0.286 398 P C -0.988 176.355 177.300 0.072 0.000 1.269 398 P CA -0.207 62.959 63.100 0.110 0.000 0.787 398 P CB 1.178 32.933 31.700 0.092 0.000 0.920 399 M N 1.208 120.854 119.600 0.077 0.000 2.622 399 M HA 0.573 5.065 4.480 0.020 0.000 0.276 399 M C -0.457 175.879 176.300 0.060 0.000 1.265 399 M CA -1.212 54.127 55.300 0.066 0.000 0.850 399 M CB 2.260 34.910 32.600 0.082 0.000 1.720 399 M HN 0.174 nan 8.290 nan 0.000 0.465 400 A N 0.883 123.741 122.820 0.063 0.000 2.546 400 A HA 0.086 4.418 4.320 0.020 0.000 0.243 400 A C 0.768 178.386 177.584 0.056 0.000 1.063 400 A CA 0.227 52.300 52.037 0.059 0.000 0.757 400 A CB -0.132 18.914 19.000 0.077 0.000 0.991 400 A HN 0.977 nan 8.150 nan 0.000 0.503 401 E N 1.528 121.754 120.200 0.043 0.000 2.086 401 E HA -0.277 4.085 4.350 0.020 0.000 0.200 401 E C 1.396 178.018 176.600 0.037 0.000 1.012 401 E CA 1.661 58.084 56.400 0.039 0.000 0.812 401 E CB -0.124 29.592 29.700 0.027 0.000 0.743 401 E HN 0.958 nan 8.360 nan 0.000 0.453 402 D N 0.612 121.030 120.400 0.030 0.000 2.218 402 D HA -0.211 4.441 4.640 0.020 0.000 0.204 402 D C 1.490 177.810 176.300 0.033 0.000 0.976 402 D CA 1.123 55.136 54.000 0.022 0.000 0.853 402 D CB -0.114 40.689 40.800 0.006 0.000 0.939 402 D HN 0.257 nan 8.370 nan 0.000 0.481 403 E N -0.223 120.009 120.200 0.052 0.000 2.086 403 E HA 0.000 4.362 4.350 0.020 0.000 0.190 403 E C 2.261 178.905 176.600 0.073 0.000 0.975 403 E CA 0.230 56.673 56.400 0.071 0.000 0.813 403 E CB -0.082 29.680 29.700 0.103 0.000 0.768 403 E HN 0.185 nan 8.360 nan 0.000 0.457 404 M N 0.427 120.076 119.600 0.081 0.000 2.149 404 M HA -0.185 4.307 4.480 0.020 0.000 0.261 404 M C 2.139 178.489 176.300 0.083 0.000 1.064 404 M CA 1.579 56.942 55.300 0.104 0.000 1.102 404 M CB -0.010 32.664 32.600 0.124 0.000 1.369 404 M HN 0.157 nan 8.290 nan 0.000 0.408 405 A N 0.009 122.862 122.820 0.055 0.000 2.019 405 A HA -0.163 4.169 4.320 0.020 0.000 0.219 405 A C 1.904 179.508 177.584 0.033 0.000 1.164 405 A CA 1.542 53.601 52.037 0.036 0.000 0.644 405 A CB -0.626 18.388 19.000 0.023 0.000 0.805 405 A HN 0.636 nan 8.150 nan 0.000 0.449 406 M N -0.609 119.014 119.600 0.039 0.000 2.595 406 M HA 0.124 4.616 4.480 0.020 0.000 0.248 406 M C -0.291 176.031 176.300 0.037 0.000 1.119 406 M CA -0.207 55.113 55.300 0.034 0.000 1.079 406 M CB -0.121 32.501 32.600 0.036 0.000 1.472 406 M HN 0.166 nan 8.290 nan 0.000 0.501 407 L N 2.128 123.377 121.223 0.044 0.000 2.506 407 L HA 0.096 4.448 4.340 0.020 0.000 0.281 407 L C -1.691 175.180 176.870 0.002 0.000 1.228 407 L CA -1.477 53.380 54.840 0.029 0.000 0.850 407 L CB -0.449 41.643 42.059 0.055 0.000 1.110 407 L HN -0.014 nan 8.230 nan 0.000 0.496 408 P HA 0.112 nan 4.420 nan 0.000 0.276 408 P C 0.997 178.260 177.300 -0.061 0.000 1.252 408 P CA -0.416 62.652 63.100 -0.054 0.000 0.802 408 P CB 0.695 32.348 31.700 -0.079 0.000 1.035 409 V N 0.387 120.280 119.914 -0.035 0.000 2.287 409 V HA -0.296 3.836 4.120 0.020 0.000 0.248 409 V C 2.307 178.382 176.094 -0.032 0.000 1.053 409 V CA 2.308 64.591 62.300 -0.027 0.000 1.027 409 V CB -2.148 29.664 31.823 -0.019 0.000 0.646 409 V HN 0.685 nan 8.190 nan 0.000 0.447 410 E N 0.835 121.017 120.200 -0.030 0.000 2.187 410 E HA -0.302 4.061 4.350 0.020 0.000 0.199 410 E C 2.066 178.668 176.600 0.002 0.000 1.004 410 E CA 2.116 58.514 56.400 -0.004 0.000 0.813 410 E CB -0.499 29.230 29.700 0.049 0.000 0.736 410 E HN 0.556 nan 8.360 nan 0.000 0.468 411 L N 0.639 121.831 121.223 -0.052 0.000 2.130 411 L HA 0.089 4.441 4.340 0.020 0.000 0.200 411 L C 2.282 179.228 176.870 0.126 0.000 1.075 411 L CA 1.210 56.066 54.840 0.026 0.000 0.768 411 L CB -0.259 41.726 42.059 -0.123 0.000 0.933 411 L HN 0.167 nan 8.230 nan 0.000 0.451 412 L N -1.053 120.218 121.223 0.080 0.000 2.191 412 L HA -0.158 4.194 4.340 0.020 0.000 0.212 412 L C 2.365 179.194 176.870 -0.070 0.000 1.103 412 L CA 0.901 55.772 54.840 0.053 0.000 0.769 412 L CB -0.638 41.433 42.059 0.021 0.000 0.908 412 L HN 0.203 nan 8.230 nan 0.000 0.438 413 S N -0.071 115.588 115.700 -0.068 0.000 2.440 413 S HA -0.099 4.383 4.470 0.020 0.000 0.238 413 S C 1.689 176.193 174.600 -0.160 0.000 1.010 413 S CA 0.855 58.990 58.200 -0.107 0.000 0.972 413 S CB -0.102 63.047 63.200 -0.085 0.000 0.774 413 S HN 0.200 nan 8.310 nan 0.000 0.501 414 L N 1.093 122.214 121.223 -0.170 0.000 2.492 414 L HA 0.168 4.520 4.340 0.020 0.000 0.223 414 L C 0.523 177.195 176.870 -0.330 0.000 1.132 414 L CA 0.396 55.081 54.840 -0.257 0.000 0.850 414 L CB -1.058 40.790 42.059 -0.350 0.000 0.966 414 L HN 0.059 nan 8.230 nan 0.000 0.454 415 V N 1.257 120.910 119.914 -0.434 0.000 2.540 415 V HA 0.010 4.142 4.120 0.020 0.000 0.297 415 V C 0.091 175.942 176.094 -0.404 0.000 1.024 415 V CA 0.185 62.124 62.300 -0.600 0.000 1.105 415 V CB 0.600 32.059 31.823 -0.606 0.000 0.938 415 V HN 0.187 nan 8.190 nan 0.000 0.482 416 D N 3.164 123.311 120.400 -0.422 0.000 2.757 416 D HA 0.400 5.052 4.640 0.020 0.000 0.249 416 D C 0.200 176.216 176.300 -0.473 0.000 1.168 416 D CA -0.426 53.341 54.000 -0.389 0.000 0.870 416 D CB 2.275 42.853 40.800 -0.370 0.000 1.411 416 D HN 0.385 nan 8.370 nan 0.000 0.525 417 S N 1.931 117.400 115.700 -0.384 0.000 2.603 417 S HA 0.066 4.549 4.470 0.020 0.000 0.232 417 S C 0.118 174.527 174.600 -0.319 0.000 1.016 417 S CA -0.492 57.534 58.200 -0.290 0.000 0.976 417 S CB 0.381 63.514 63.200 -0.112 0.000 0.921 417 S HN 0.471 nan 8.310 nan 0.000 0.516 418 D N 0.823 120.966 120.400 -0.429 0.000 2.380 418 D HA 0.254 4.906 4.640 0.020 0.000 0.230 418 D C -0.367 175.648 176.300 -0.474 0.000 1.154 418 D CA -0.527 53.288 54.000 -0.307 0.000 0.859 418 D CB 0.109 40.781 40.800 -0.213 0.000 1.045 418 D HN 0.106 nan 8.370 nan 0.000 0.495 419 F N 1.309 121.194 119.950 -0.108 0.000 2.727 419 F HA 0.033 4.572 4.527 0.020 0.000 0.302 419 F C 2.371 178.082 175.800 -0.148 0.000 1.097 419 F CA -0.093 57.845 58.000 -0.103 0.000 1.330 419 F CB 0.272 39.191 39.000 -0.135 0.000 1.084 419 F HN 0.341 nan 8.300 nan 0.000 0.578 420 S N -0.314 115.359 115.700 -0.045 0.000 2.503 420 S HA 0.032 4.514 4.470 0.020 0.000 0.217 420 S C 0.914 175.480 174.600 -0.057 0.000 0.999 420 S CA -0.451 57.699 58.200 -0.083 0.000 0.914 420 S CB -0.314 62.825 63.200 -0.102 0.000 0.782 420 S HN 0.378 nan 8.310 nan 0.000 0.520 421 K N 0.000 120.366 120.400 -0.057 0.000 2.780 421 K HA 0.000 4.332 4.320 0.020 0.000 0.191 421 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 421 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543