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 3oqm_1_C DATA FIRST_RESID 2 DATA SEQUENCE MNITIYDVAR EANVSMATVS RVVNGNPNVK PTTRKKVLEA IERLGYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SSIFYSELAR GIEDIATMYK YNIILSNSDQ DATA SEQUENCE NMEKELHLLN TMLGKQVDGI VFMGGNITDE HVAEFKRSPV PIVLAASVEE DATA SEQUENCE QEETPSVAID YEQAIYDAVK LLVDKGHTDI AFVSGPMAEP INRSKKLQGY DATA SEQUENCE KRALEEANLP FNEQFVAEGD YTYDSGLEAL QHLMSLDKKP TAILSATDEM DATA SEQUENCE ALGIIHAAQD QGLSIPEDLD IIGFDNTRLS LMVRPQLSTV VQPTYDIGAV DATA SEQUENCE AMRLLTKLMN KEPVEEHIVE LPHRIELRKS TK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.317 176.300 0.029 0.000 1.140 2 M CA 0.000 55.314 55.300 0.023 0.000 0.988 2 M CB 0.000 32.616 32.600 0.026 0.000 1.302 3 N N 2.954 121.670 118.700 0.026 0.000 2.344 3 N HA 0.327 5.067 4.740 -0.000 0.000 0.236 3 N C 0.130 175.679 175.510 0.064 0.000 1.279 3 N CA 0.171 53.239 53.050 0.030 0.000 0.882 3 N CB 0.525 39.016 38.487 0.006 0.000 1.110 3 N HN 0.657 nan 8.380 nan 0.000 0.436 4 I N -2.114 118.513 120.570 0.094 0.000 2.395 4 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 4 I C 0.731 176.989 176.117 0.234 0.000 1.023 4 I CA -0.796 60.591 61.300 0.144 0.000 1.350 4 I CB 0.936 39.027 38.000 0.152 0.000 1.409 4 I HN 0.444 nan 8.210 nan 0.000 0.507 5 T N 3.333 117.991 114.554 0.173 0.000 2.810 5 T HA 0.372 4.722 4.350 -0.000 0.000 0.277 5 T C 1.335 176.020 174.700 -0.024 0.000 0.973 5 T CA -0.524 61.664 62.100 0.147 0.000 0.949 5 T CB 1.269 70.192 68.868 0.092 0.000 1.075 5 T HN 0.735 nan 8.240 nan 0.000 0.537 6 I N -1.761 118.670 120.570 -0.230 0.000 3.083 6 I HA 0.002 4.172 4.170 -0.000 0.000 0.273 6 I C 1.434 177.368 176.117 -0.305 0.000 1.297 6 I CA 0.841 61.865 61.300 -0.459 0.000 1.452 6 I CB -0.735 36.991 38.000 -0.456 0.000 1.078 6 I HN 0.467 nan 8.210 nan 0.000 0.484 7 Y N 2.217 122.471 120.300 -0.076 0.000 2.286 7 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 7 Y C 2.031 177.899 175.900 -0.052 0.000 1.124 7 Y CA 1.161 59.230 58.100 -0.053 0.000 1.178 7 Y CB -0.703 37.743 38.460 -0.023 0.000 1.010 7 Y HN 0.264 nan 8.280 nan 0.000 0.536 8 D N -0.640 119.822 120.400 0.103 0.000 2.144 8 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 8 D C 2.258 178.558 176.300 0.001 0.000 0.978 8 D CA 1.212 55.245 54.000 0.055 0.000 0.833 8 D CB -0.326 40.511 40.800 0.061 0.000 0.961 8 D HN 0.081 nan 8.370 nan 0.000 0.470 9 V N 1.158 121.025 119.914 -0.077 0.000 2.244 9 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 9 V C 2.485 178.538 176.094 -0.069 0.000 1.042 9 V CA 1.816 64.046 62.300 -0.118 0.000 1.006 9 V CB -0.942 30.706 31.823 -0.292 0.000 0.641 9 V HN 0.253 nan 8.190 nan 0.000 0.446 10 A N -0.312 122.472 122.820 -0.060 0.000 1.997 10 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 10 A C 2.363 179.952 177.584 0.008 0.000 1.172 10 A CA 1.861 53.890 52.037 -0.014 0.000 0.645 10 A CB -0.496 18.527 19.000 0.039 0.000 0.813 10 A HN 0.452 nan 8.150 nan 0.000 0.454 11 R N -0.528 119.984 120.500 0.020 0.000 2.055 11 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 11 R C 1.276 177.578 176.300 0.004 0.000 1.143 11 R CA 1.025 57.135 56.100 0.016 0.000 0.945 11 R CB -0.575 29.738 30.300 0.023 0.000 0.841 11 R HN 0.458 nan 8.270 nan 0.000 0.429 12 E N 0.264 120.464 120.200 0.000 0.000 2.495 12 E HA -0.051 4.299 4.350 -0.000 0.000 0.204 12 E C 0.117 176.712 176.600 -0.007 0.000 1.163 12 E CA 0.261 56.660 56.400 -0.002 0.000 0.922 12 E CB 0.231 29.931 29.700 -0.001 0.000 0.918 12 E HN 0.305 nan 8.360 nan 0.000 0.537 13 A N 0.550 123.364 122.820 -0.009 0.000 2.502 13 A HA 0.080 4.400 4.320 -0.000 0.000 0.253 13 A C 0.212 177.791 177.584 -0.008 0.000 0.938 13 A CA -0.438 51.593 52.037 -0.011 0.000 1.086 13 A CB 0.065 19.053 19.000 -0.020 0.000 1.176 13 A HN 0.159 nan 8.150 nan 0.000 0.499 14 N N -0.160 118.538 118.700 -0.004 0.000 2.686 14 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 14 N C 0.297 175.806 175.510 -0.002 0.000 1.082 14 N CA 1.472 54.521 53.050 -0.002 0.000 0.725 14 N CB -1.823 36.662 38.487 -0.002 0.000 1.009 14 N HN 1.282 nan 8.380 nan 0.000 0.545 15 V N -3.529 116.383 119.914 -0.003 0.000 3.181 15 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 15 V C 0.619 176.716 176.094 0.006 0.000 1.173 15 V CA -0.655 61.642 62.300 -0.004 0.000 1.052 15 V CB 2.059 33.874 31.823 -0.014 0.000 1.123 15 V HN 0.236 nan 8.190 nan 0.000 0.454 16 S N 1.504 117.209 115.700 0.007 0.000 2.578 16 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 16 S C 1.184 175.793 174.600 0.016 0.000 1.195 16 S CA -0.057 58.159 58.200 0.026 0.000 1.050 16 S CB 1.296 64.510 63.200 0.025 0.000 1.012 16 S HN 1.372 nan 8.310 nan 0.000 0.511 17 M N 1.964 121.596 119.600 0.054 0.000 2.116 17 M HA -0.205 4.275 4.480 -0.000 0.000 0.255 17 M C 1.936 178.201 176.300 -0.059 0.000 1.075 17 M CA 2.511 57.792 55.300 -0.032 0.000 1.087 17 M CB -1.293 31.292 32.600 -0.026 0.000 1.340 17 M HN 0.770 nan 8.290 nan 0.000 0.402 18 A N 1.333 124.144 122.820 -0.015 0.000 1.892 18 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 18 A C 2.399 179.965 177.584 -0.030 0.000 1.188 18 A CA 3.079 55.103 52.037 -0.021 0.000 0.631 18 A CB -1.629 17.370 19.000 -0.001 0.000 0.822 18 A HN 0.811 nan 8.150 nan 0.000 0.447 19 T N -2.435 112.103 114.554 -0.027 0.000 2.904 19 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 19 T C 1.697 176.368 174.700 -0.047 0.000 1.059 19 T CA 1.260 63.342 62.100 -0.030 0.000 1.137 19 T CB -0.786 68.070 68.868 -0.021 0.000 0.879 19 T HN 0.083 nan 8.240 nan 0.000 0.467 20 V N 1.814 121.685 119.914 -0.072 0.000 2.287 20 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 20 V C 3.045 179.079 176.094 -0.101 0.000 1.053 20 V CA 2.096 64.330 62.300 -0.111 0.000 1.027 20 V CB -1.152 30.560 31.823 -0.185 0.000 0.646 20 V HN 0.629 nan 8.190 nan 0.000 0.447 21 S N -0.316 115.328 115.700 -0.094 0.000 2.359 21 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 21 S C 2.179 176.757 174.600 -0.037 0.000 1.035 21 S CA 1.771 59.932 58.200 -0.066 0.000 1.018 21 S CB -0.274 62.889 63.200 -0.062 0.000 0.876 21 S HN 0.574 nan 8.310 nan 0.000 0.448 22 R N 0.122 120.602 120.500 -0.033 0.000 2.096 22 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 22 R C 2.265 178.554 176.300 -0.019 0.000 1.127 22 R CA 1.545 57.633 56.100 -0.021 0.000 0.968 22 R CB -0.740 29.549 30.300 -0.018 0.000 0.861 22 R HN 0.368 nan 8.270 nan 0.000 0.440 23 V N 0.699 120.597 119.914 -0.025 0.000 2.427 23 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 23 V C 2.299 178.388 176.094 -0.008 0.000 1.051 23 V CA 1.332 63.621 62.300 -0.019 0.000 1.048 23 V CB -0.181 31.626 31.823 -0.027 0.000 0.666 23 V HN 0.105 nan 8.190 nan 0.000 0.456 24 V N 0.441 120.351 119.914 -0.006 0.000 2.809 24 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 24 V C 1.517 177.622 176.094 0.019 0.000 1.080 24 V CA 1.489 63.804 62.300 0.026 0.000 1.102 24 V CB -0.577 31.281 31.823 0.057 0.000 0.705 24 V HN 0.622 nan 8.190 nan 0.000 0.475 25 N N 0.127 118.829 118.700 0.004 0.000 2.273 25 N HA 0.157 4.897 4.740 -0.000 0.000 0.231 25 N C 1.280 176.788 175.510 -0.004 0.000 1.134 25 N CA 0.752 53.801 53.050 -0.001 0.000 0.856 25 N CB 0.979 39.464 38.487 -0.004 0.000 1.068 25 N HN 0.486 nan 8.380 nan 0.000 0.510 26 G N 2.122 110.920 108.800 -0.003 0.000 2.390 26 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.299 26 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.299 26 G C 0.192 175.089 174.900 -0.006 0.000 1.002 26 G CA 0.128 45.225 45.100 -0.005 0.000 0.979 26 G HN 0.369 nan 8.290 nan 0.000 0.513 27 N N 0.231 118.927 118.700 -0.007 0.000 2.454 27 N HA 0.144 4.884 4.740 -0.000 0.000 0.260 27 N C -0.189 175.318 175.510 -0.006 0.000 1.218 27 N CA -1.244 51.802 53.050 -0.007 0.000 0.904 27 N CB 0.969 39.452 38.487 -0.008 0.000 1.065 27 N HN 0.071 nan 8.380 nan 0.000 0.462 28 P HA -0.121 nan 4.420 nan 0.000 0.210 28 P C -0.587 176.711 177.300 -0.004 0.000 1.185 28 P CA 1.453 64.550 63.100 -0.004 0.000 0.924 28 P CB -0.107 31.591 31.700 -0.003 0.000 0.786 29 N N 0.167 118.865 118.700 -0.004 0.000 2.484 29 N HA 0.218 4.958 4.740 -0.000 0.000 0.295 29 N C -1.105 174.402 175.510 -0.005 0.000 1.240 29 N CA 0.176 53.223 53.050 -0.004 0.000 1.085 29 N CB -0.562 37.923 38.487 -0.003 0.000 1.465 29 N HN -0.106 nan 8.380 nan 0.000 0.496 30 V N 1.129 121.040 119.914 -0.006 0.000 2.624 30 V HA 0.128 4.248 4.120 -0.000 0.000 0.294 30 V C 0.018 176.108 176.094 -0.006 0.000 1.077 30 V CA -1.126 61.170 62.300 -0.007 0.000 0.905 30 V CB 1.607 33.425 31.823 -0.009 0.000 1.025 30 V HN 0.575 nan 8.190 nan 0.000 0.440 31 K N 6.104 126.501 120.400 -0.005 0.000 2.473 31 K HA 0.003 4.323 4.320 -0.000 0.000 0.277 31 K C -1.512 175.085 176.600 -0.005 0.000 1.052 31 K CA -0.647 55.637 56.287 -0.004 0.000 1.114 31 K CB 1.015 33.513 32.500 -0.004 0.000 0.869 31 K HN 0.304 nan 8.250 nan 0.000 0.481 32 P HA -0.211 nan 4.420 nan 0.000 0.218 32 P C 0.610 177.908 177.300 -0.004 0.000 1.150 32 P CA 1.466 64.564 63.100 -0.004 0.000 0.841 32 P CB 0.203 31.901 31.700 -0.003 0.000 0.784 33 T N -1.635 112.917 114.554 -0.004 0.000 2.708 33 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 33 T C 1.756 176.453 174.700 -0.005 0.000 1.037 33 T CA 1.993 64.090 62.100 -0.004 0.000 1.146 33 T CB -1.226 67.640 68.868 -0.003 0.000 0.865 33 T HN 0.199 nan 8.240 nan 0.000 0.435 34 T N 1.616 116.166 114.554 -0.006 0.000 2.737 34 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 34 T C 2.028 176.723 174.700 -0.010 0.000 1.038 34 T CA 1.080 63.175 62.100 -0.008 0.000 1.144 34 T CB -0.177 68.686 68.868 -0.009 0.000 0.866 34 T HN 0.318 nan 8.240 nan 0.000 0.434 35 R N 1.122 121.617 120.500 -0.009 0.000 2.103 35 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 35 R C 2.197 178.492 176.300 -0.008 0.000 1.132 35 R CA 1.558 57.653 56.100 -0.009 0.000 0.925 35 R CB -0.102 30.194 30.300 -0.007 0.000 0.842 35 R HN 0.085 nan 8.270 nan 0.000 0.430 36 K N 0.845 121.242 120.400 -0.005 0.000 2.280 36 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 36 K C 1.911 178.509 176.600 -0.004 0.000 1.047 36 K CA 1.116 57.401 56.287 -0.003 0.000 0.942 36 K CB -0.167 32.331 32.500 -0.002 0.000 0.739 36 K HN 0.318 nan 8.250 nan 0.000 0.457 37 K N 0.822 121.218 120.400 -0.006 0.000 2.025 37 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 37 K C 1.995 178.589 176.600 -0.010 0.000 1.049 37 K CA 1.057 57.340 56.287 -0.007 0.000 0.933 37 K CB -0.046 32.449 32.500 -0.007 0.000 0.714 37 K HN -0.034 nan 8.250 nan 0.000 0.438 38 V N 1.197 121.102 119.914 -0.015 0.000 2.591 38 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 38 V C 2.047 178.129 176.094 -0.019 0.000 1.053 38 V CA 0.985 63.270 62.300 -0.025 0.000 1.068 38 V CB -0.161 31.640 31.823 -0.038 0.000 0.689 38 V HN 0.379 nan 8.190 nan 0.000 0.462 39 L N 0.813 122.031 121.223 -0.010 0.000 1.971 39 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 39 L C 2.857 179.732 176.870 0.009 0.000 1.072 39 L CA 2.765 57.606 54.840 0.002 0.000 0.758 39 L CB -0.473 41.588 42.059 0.003 0.000 0.889 39 L HN 0.663 nan 8.230 nan 0.000 0.433 40 E N -0.258 119.945 120.200 0.005 0.000 2.153 40 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 40 E C 1.979 178.585 176.600 0.010 0.000 0.988 40 E CA 1.050 57.455 56.400 0.009 0.000 0.811 40 E CB -0.319 29.384 29.700 0.005 0.000 0.746 40 E HN 0.500 nan 8.360 nan 0.000 0.466 41 A N 1.946 124.768 122.820 0.003 0.000 1.883 41 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 41 A C 2.285 179.875 177.584 0.011 0.000 1.186 41 A CA 1.527 53.564 52.037 0.001 0.000 0.624 41 A CB -0.729 18.263 19.000 -0.014 0.000 0.822 41 A HN 0.302 nan 8.150 nan 0.000 0.444 42 I N -0.767 119.811 120.570 0.013 0.000 2.127 42 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 42 I C 2.605 178.771 176.117 0.082 0.000 1.075 42 I CA 2.042 63.377 61.300 0.057 0.000 1.334 42 I CB -0.395 37.659 38.000 0.090 0.000 1.040 42 I HN 0.531 nan 8.210 nan 0.000 0.405 43 E N 0.923 121.156 120.200 0.056 0.000 2.118 43 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 43 E C 2.347 178.969 176.600 0.037 0.000 0.992 43 E CA 1.268 57.694 56.400 0.044 0.000 0.804 43 E CB -0.060 29.657 29.700 0.029 0.000 0.741 43 E HN 0.253 nan 8.360 nan 0.000 0.458 44 R N -0.254 120.265 120.500 0.031 0.000 2.115 44 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 44 R C 1.653 177.973 176.300 0.033 0.000 1.111 44 R CA 0.950 57.065 56.100 0.026 0.000 0.976 44 R CB 0.028 30.340 30.300 0.019 0.000 0.870 44 R HN 0.195 nan 8.270 nan 0.000 0.445 45 L N -0.241 121.011 121.223 0.048 0.000 2.529 45 L HA 0.276 4.616 4.340 -0.000 0.000 0.223 45 L C 0.888 177.802 176.870 0.074 0.000 1.113 45 L CA 1.251 56.128 54.840 0.062 0.000 0.861 45 L CB 0.126 42.229 42.059 0.073 0.000 1.012 45 L HN 0.436 nan 8.230 nan 0.000 0.461 46 G N -0.389 108.454 108.800 0.073 0.000 2.314 46 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.292 46 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.292 46 G C 0.034 174.975 174.900 0.068 0.000 1.059 46 G CA 0.287 45.419 45.100 0.053 0.000 0.982 46 G HN 0.371 nan 8.290 nan 0.000 0.505 47 Y N 0.859 121.155 120.300 -0.006 0.000 2.393 47 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 47 Y C 0.693 176.585 175.900 -0.013 0.000 1.029 47 Y CA -0.826 57.268 58.100 -0.010 0.000 1.239 47 Y CB 0.667 39.119 38.460 -0.013 0.000 1.170 47 Y HN 0.272 nan 8.280 nan 0.000 0.515 48 R N 8.958 128.997 120.500 -0.769 0.000 2.337 48 R HA 0.346 4.686 4.340 -0.000 0.000 0.319 48 R C -2.675 173.062 176.300 -0.940 0.000 0.954 48 R CA -2.260 53.435 56.100 -0.676 0.000 0.840 48 R CB 1.021 31.138 30.300 -0.304 0.000 1.164 48 R HN 0.567 nan 8.270 nan 0.000 0.472 49 P HA -0.094 nan 4.420 nan 0.000 0.263 49 P C -0.815 176.368 177.300 -0.194 0.000 1.195 49 P CA 0.011 62.853 63.100 -0.431 0.000 0.762 49 P CB 0.508 32.158 31.700 -0.083 0.000 0.799 50 N N 2.892 121.538 118.700 -0.089 0.000 2.400 50 N HA 0.050 4.790 4.740 -0.000 0.000 0.267 50 N C 1.298 176.792 175.510 -0.028 0.000 1.208 50 N CA 0.079 53.099 53.050 -0.048 0.000 0.951 50 N CB 0.491 38.973 38.487 -0.009 0.000 1.227 50 N HN 0.374 nan 8.380 nan 0.000 0.488 51 A N 3.691 126.489 122.820 -0.037 0.000 2.070 51 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 51 A C 2.037 179.614 177.584 -0.012 0.000 1.159 51 A CA 0.990 53.013 52.037 -0.025 0.000 0.656 51 A CB -0.093 18.889 19.000 -0.029 0.000 0.800 51 A HN 0.523 nan 8.150 nan 0.000 0.453 52 V N -0.545 119.363 119.914 -0.009 0.000 2.379 52 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 52 V C 3.028 179.123 176.094 0.002 0.000 1.044 52 V CA 1.719 64.018 62.300 -0.002 0.000 1.036 52 V CB -0.966 30.857 31.823 -0.001 0.000 0.664 52 V HN 0.597 nan 8.190 nan 0.000 0.453 53 A N 0.110 122.932 122.820 0.003 0.000 1.877 53 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 53 A C 2.414 180.001 177.584 0.004 0.000 1.186 53 A CA 2.051 54.092 52.037 0.007 0.000 0.620 53 A CB -0.603 18.403 19.000 0.010 0.000 0.822 53 A HN 0.451 nan 8.150 nan 0.000 0.443 54 R N -0.432 120.069 120.500 0.002 0.000 2.081 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 54 R C 2.230 178.531 176.300 0.001 0.000 1.131 54 R CA 1.671 57.771 56.100 0.000 0.000 0.960 54 R CB -0.785 29.514 30.300 -0.002 0.000 0.856 54 R HN 0.460 nan 8.270 nan 0.000 0.436 55 G N 1.321 110.121 108.800 0.001 0.000 2.462 55 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 55 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 55 G C 1.478 176.382 174.900 0.006 0.000 1.121 55 G CA 0.373 45.475 45.100 0.004 0.000 0.758 55 G HN 0.287 nan 8.290 nan 0.000 0.559 56 L N 0.085 121.312 121.223 0.006 0.000 2.044 56 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 56 L C 3.236 180.111 176.870 0.007 0.000 1.075 56 L CA 1.346 56.190 54.840 0.007 0.000 0.747 56 L CB -0.288 41.776 42.059 0.009 0.000 0.903 56 L HN 0.328 nan 8.230 nan 0.000 0.435 57 A N -0.461 122.363 122.820 0.006 0.000 1.872 57 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 57 A C 2.360 179.947 177.584 0.005 0.000 1.187 57 A CA 1.638 53.678 52.037 0.005 0.000 0.614 57 A CB -0.703 18.299 19.000 0.003 0.000 0.826 57 A HN 0.565 nan 8.150 nan 0.000 0.442 58 S N -1.038 114.665 115.700 0.004 0.000 2.522 58 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 58 S C 0.755 175.360 174.600 0.008 0.000 0.986 58 S CA 0.854 59.057 58.200 0.004 0.000 0.929 58 S CB -0.393 62.808 63.200 0.001 0.000 0.769 58 S HN 0.486 nan 8.310 nan 0.000 0.529 59 K N -0.278 120.127 120.400 0.009 0.000 3.071 59 K HA -0.151 4.169 4.320 -0.000 0.000 0.265 59 K C -0.778 175.832 176.600 0.016 0.000 1.060 59 K CA 0.762 57.056 56.287 0.011 0.000 0.767 59 K CB -1.271 31.235 32.500 0.010 0.000 1.241 59 K HN 0.414 nan 8.250 nan 0.000 0.486 60 K N -0.097 120.313 120.400 0.017 0.000 2.589 60 K HA 0.161 4.481 4.320 -0.000 0.000 0.253 60 K C 0.224 176.838 176.600 0.022 0.000 0.974 60 K CA -0.195 56.108 56.287 0.026 0.000 0.835 60 K CB 1.356 33.870 32.500 0.023 0.000 1.272 60 K HN 0.082 nan 8.250 nan 0.000 0.444 61 T N -1.616 112.961 114.554 0.037 0.000 3.085 61 T HA 0.046 4.396 4.350 -0.000 0.000 0.264 61 T C 0.264 174.989 174.700 0.041 0.000 1.019 61 T CA 0.353 62.471 62.100 0.030 0.000 0.910 61 T CB -0.560 68.326 68.868 0.030 0.000 1.059 61 T HN 0.824 nan 8.240 nan 0.000 0.542 62 T N 0.001 114.591 114.554 0.060 0.000 3.708 62 T HA -0.184 4.166 4.350 -0.000 0.000 0.375 62 T C -0.036 174.769 174.700 0.176 0.000 0.763 62 T CA 0.895 63.011 62.100 0.026 0.000 1.915 62 T CB -3.004 65.765 68.868 -0.165 0.000 1.783 62 T HN 0.611 nan 8.240 nan 0.000 0.734 63 T N 0.607 115.307 114.554 0.244 0.000 3.071 63 T HA 0.614 4.964 4.350 -0.000 0.000 0.311 63 T C 0.136 174.903 174.700 0.111 0.000 1.042 63 T CA -0.347 61.857 62.100 0.173 0.000 1.028 63 T CB 1.870 70.785 68.868 0.078 0.000 1.068 63 T HN 1.174 nan 8.240 nan 0.000 0.451 64 V N 0.612 120.555 119.914 0.049 0.000 2.667 64 V HA 1.042 5.161 4.120 -0.000 0.000 0.308 64 V C 0.344 176.416 176.094 -0.036 0.000 1.048 64 V CA -0.694 61.577 62.300 -0.049 0.000 0.928 64 V CB 1.603 33.324 31.823 -0.169 0.000 1.004 64 V HN 0.983 nan 8.190 nan 0.000 0.444 65 G N 2.362 111.137 108.800 -0.043 0.000 2.332 65 G HA2 0.579 4.539 3.960 -0.000 0.000 0.310 65 G HA3 0.579 4.539 3.960 -0.000 0.000 0.310 65 G C -0.859 174.014 174.900 -0.045 0.000 1.123 65 G CA -0.562 44.518 45.100 -0.033 0.000 0.873 65 G HN 1.029 nan 8.290 nan 0.000 0.460 66 V N 3.788 123.673 119.914 -0.049 0.000 2.417 66 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 66 V C -0.025 176.018 176.094 -0.084 0.000 1.024 66 V CA -0.578 61.680 62.300 -0.070 0.000 0.861 66 V CB 1.426 33.203 31.823 -0.077 0.000 0.985 66 V HN 0.612 nan 8.190 nan 0.000 0.436 67 I N 6.087 126.583 120.570 -0.123 0.000 2.355 67 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 67 I C -0.538 175.370 176.117 -0.348 0.000 0.999 67 I CA -0.260 60.921 61.300 -0.199 0.000 1.163 67 I CB 1.559 39.457 38.000 -0.169 0.000 1.316 67 I HN 0.510 nan 8.210 nan 0.000 0.454 68 I N 8.305 128.696 120.570 -0.299 0.000 2.730 68 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 68 I C -1.728 174.146 176.117 -0.405 0.000 1.089 68 I CA -2.269 58.810 61.300 -0.368 0.000 1.041 68 I CB 3.264 41.108 38.000 -0.260 0.000 1.235 68 I HN 0.288 nan 8.210 nan 0.000 0.423 69 P HA -0.074 nan 4.420 nan 0.000 0.213 69 P C -0.387 176.705 177.300 -0.348 0.000 1.170 69 P CA 1.333 64.148 63.100 -0.475 0.000 0.893 69 P CB 0.186 31.537 31.700 -0.583 0.000 0.784 70 D N -1.267 118.884 120.400 -0.416 0.000 2.319 70 D HA 0.098 4.738 4.640 -0.000 0.000 0.237 70 D C 0.641 176.916 176.300 -0.041 0.000 1.353 70 D CA -0.449 53.461 54.000 -0.150 0.000 0.992 70 D CB 0.046 40.816 40.800 -0.050 0.000 1.368 70 D HN -0.237 nan 8.370 nan 0.000 0.564 71 I N 2.575 123.121 120.570 -0.041 0.000 2.657 71 I HA -0.164 4.006 4.170 -0.000 0.000 0.261 71 I C 1.337 177.482 176.117 0.047 0.000 1.212 71 I CA 1.450 62.758 61.300 0.013 0.000 1.453 71 I CB -0.370 37.621 38.000 -0.015 0.000 1.092 71 I HN 0.426 nan 8.210 nan 0.000 0.452 72 S N -0.819 114.907 115.700 0.044 0.000 2.561 72 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 72 S C 1.204 175.850 174.600 0.076 0.000 0.977 72 S CA -0.006 58.223 58.200 0.048 0.000 0.926 72 S CB -0.481 62.740 63.200 0.035 0.000 0.769 72 S HN 0.435 nan 8.310 nan 0.000 0.533 73 S N 0.522 116.298 115.700 0.127 0.000 2.549 73 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 73 S C 1.051 175.728 174.600 0.129 0.000 1.321 73 S CA -0.703 57.597 58.200 0.167 0.000 1.054 73 S CB -0.019 63.386 63.200 0.342 0.000 0.899 73 S HN 0.275 nan 8.310 nan 0.000 0.497 74 I N 4.809 125.441 120.570 0.104 0.000 2.454 74 I HA -0.047 4.123 4.170 -0.000 0.000 0.254 74 I C 1.615 177.802 176.117 0.116 0.000 1.156 74 I CA 1.269 62.623 61.300 0.089 0.000 1.433 74 I CB -0.652 37.392 38.000 0.073 0.000 1.082 74 I HN 0.789 nan 8.210 nan 0.000 0.432 75 F N 0.015 119.906 119.950 -0.098 0.000 2.104 75 F HA -0.206 4.321 4.527 -0.000 0.000 0.288 75 F C 2.475 178.149 175.800 -0.211 0.000 1.107 75 F CA 1.123 58.997 58.000 -0.210 0.000 1.208 75 F CB -0.346 38.403 39.000 -0.418 0.000 1.033 75 F HN -0.092 nan 8.300 nan 0.000 0.478 76 Y N 1.350 121.555 120.300 -0.158 0.000 2.151 76 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 76 Y C 3.047 178.827 175.900 -0.201 0.000 1.166 76 Y CA 1.648 59.572 58.100 -0.293 0.000 1.163 76 Y CB -1.444 36.931 38.460 -0.142 0.000 0.974 76 Y HN 0.221 nan 8.280 nan 0.000 0.511 77 S N -0.296 115.428 115.700 0.041 0.000 2.419 77 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 77 S C 1.866 176.458 174.600 -0.013 0.000 1.019 77 S CA 1.397 59.607 58.200 0.017 0.000 0.982 77 S CB -0.396 62.826 63.200 0.037 0.000 0.789 77 S HN 0.512 nan 8.310 nan 0.000 0.490 78 E N 1.647 121.823 120.200 -0.040 0.000 2.072 78 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 78 E C 1.873 178.438 176.600 -0.058 0.000 0.985 78 E CA 1.030 57.427 56.400 -0.006 0.000 0.801 78 E CB -0.643 29.065 29.700 0.012 0.000 0.750 78 E HN 0.575 nan 8.360 nan 0.000 0.452 79 L N 0.002 121.103 121.223 -0.203 0.000 2.083 79 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 79 L C 2.425 179.191 176.870 -0.174 0.000 1.083 79 L CA 1.223 55.924 54.840 -0.231 0.000 0.752 79 L CB -0.442 41.416 42.059 -0.334 0.000 0.899 79 L HN 0.272 nan 8.230 nan 0.000 0.433 80 A N -0.387 122.364 122.820 -0.115 0.000 2.019 80 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 80 A C 2.284 179.813 177.584 -0.091 0.000 1.164 80 A CA 1.677 53.661 52.037 -0.088 0.000 0.644 80 A CB -0.426 18.546 19.000 -0.047 0.000 0.805 80 A HN 0.289 nan 8.150 nan 0.000 0.449 81 R N 0.111 120.570 120.500 -0.069 0.000 2.073 81 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 81 R C 2.158 178.328 176.300 -0.217 0.000 1.120 81 R CA 1.861 57.944 56.100 -0.028 0.000 0.967 81 R CB -1.432 28.944 30.300 0.127 0.000 0.862 81 R HN 0.353 nan 8.270 nan 0.000 0.436 82 G N 1.006 109.470 108.800 -0.561 0.000 2.453 82 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 82 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 82 G C 1.608 176.224 174.900 -0.473 0.000 1.201 82 G CA 1.117 45.560 45.100 -1.095 0.000 0.784 82 G HN 0.335 nan 8.290 nan 0.000 0.545 83 I N 0.948 121.337 120.570 -0.301 0.000 2.113 83 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 83 I C 2.702 178.746 176.117 -0.121 0.000 1.057 83 I CA 2.031 63.222 61.300 -0.181 0.000 1.314 83 I CB -0.349 37.566 38.000 -0.142 0.000 1.022 83 I HN 0.301 nan 8.210 nan 0.000 0.408 84 E N 1.375 121.515 120.200 -0.101 0.000 2.077 84 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 84 E C 1.666 178.262 176.600 -0.006 0.000 0.989 84 E CA 1.766 58.143 56.400 -0.038 0.000 0.800 84 E CB -0.062 29.623 29.700 -0.025 0.000 0.746 84 E HN 0.386 nan 8.360 nan 0.000 0.452 85 D N -0.268 120.118 120.400 -0.024 0.000 2.084 85 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 85 D C 1.759 178.102 176.300 0.072 0.000 0.985 85 D CA 0.964 54.991 54.000 0.045 0.000 0.826 85 D CB -0.224 40.643 40.800 0.113 0.000 0.978 85 D HN 0.228 nan 8.370 nan 0.000 0.456 86 I N 1.094 121.689 120.570 0.042 0.000 2.493 86 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 86 I C 2.225 178.467 176.117 0.207 0.000 1.160 86 I CA 0.277 61.658 61.300 0.134 0.000 1.445 86 I CB -0.810 37.218 38.000 0.048 0.000 1.086 86 I HN -0.103 nan 8.210 nan 0.000 0.433 87 A N -0.344 122.542 122.820 0.110 0.000 1.841 87 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 87 A C 2.421 180.144 177.584 0.231 0.000 1.195 87 A CA 2.411 54.542 52.037 0.157 0.000 0.611 87 A CB -1.265 17.781 19.000 0.076 0.000 0.835 87 A HN 0.370 nan 8.150 nan 0.000 0.443 88 T N -0.142 114.497 114.554 0.141 0.000 2.803 88 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 88 T C 1.886 176.643 174.700 0.093 0.000 1.052 88 T CA 1.584 63.745 62.100 0.102 0.000 1.136 88 T CB -0.318 68.588 68.868 0.062 0.000 0.864 88 T HN 0.442 nan 8.240 nan 0.000 0.467 89 M N 0.070 119.743 119.600 0.123 0.000 2.065 89 M HA -0.137 4.343 4.480 -0.000 0.000 0.259 89 M C 1.031 177.288 176.300 -0.070 0.000 1.069 89 M CA 1.832 57.148 55.300 0.026 0.000 1.110 89 M CB -0.210 32.444 32.600 0.090 0.000 1.328 89 M HN 0.302 nan 8.290 nan 0.000 0.405 90 Y N 1.451 121.809 120.300 0.097 0.000 2.471 90 Y HA 0.056 4.606 4.550 0.000 0.000 0.321 90 Y C 0.172 176.085 175.900 0.023 0.000 1.195 90 Y CA -0.214 57.960 58.100 0.122 0.000 1.272 90 Y CB -0.146 38.472 38.460 0.264 0.000 1.097 90 Y HN 0.192 nan 8.280 nan 0.000 0.507 91 K N -1.078 119.361 120.400 0.065 0.000 3.257 91 K HA -0.263 4.057 4.320 -0.000 0.000 0.270 91 K C -1.554 174.951 176.600 -0.158 0.000 0.984 91 K CA 0.707 56.958 56.287 -0.060 0.000 0.739 91 K CB -2.601 29.817 32.500 -0.137 0.000 1.351 91 K HN 0.438 nan 8.250 nan 0.000 0.463 92 Y N 0.099 120.433 120.300 0.056 0.000 2.391 92 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 92 Y C 0.882 176.791 175.900 0.016 0.000 0.965 92 Y CA -0.887 57.234 58.100 0.035 0.000 1.067 92 Y CB 1.745 40.227 38.460 0.037 0.000 1.199 92 Y HN 0.112 nan 8.280 nan 0.000 0.450 93 N N 2.228 121.035 118.700 0.179 0.000 2.458 93 N HA 0.662 5.402 4.740 -0.000 0.000 0.271 93 N C -1.329 174.232 175.510 0.085 0.000 1.210 93 N CA -0.390 52.718 53.050 0.096 0.000 0.978 93 N CB 1.030 39.550 38.487 0.054 0.000 1.206 93 N HN 0.433 nan 8.380 nan 0.000 0.536 94 I N 1.100 121.696 120.570 0.042 0.000 2.647 94 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 94 I C -0.974 175.145 176.117 0.003 0.000 1.078 94 I CA -0.553 60.757 61.300 0.016 0.000 1.048 94 I CB 2.051 40.052 38.000 0.001 0.000 1.239 94 I HN 0.301 nan 8.210 nan 0.000 0.421 95 I N 6.399 126.965 120.570 -0.006 0.000 2.354 95 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 95 I C -0.837 175.267 176.117 -0.022 0.000 1.007 95 I CA -0.572 60.722 61.300 -0.010 0.000 1.167 95 I CB 1.515 39.510 38.000 -0.008 0.000 1.320 95 I HN 0.237 nan 8.210 nan 0.000 0.458 96 L N 5.963 127.171 121.223 -0.024 0.000 2.295 96 L HA 0.608 4.948 4.340 -0.000 0.000 0.285 96 L C -0.537 176.312 176.870 -0.034 0.000 1.035 96 L CA 0.314 55.132 54.840 -0.037 0.000 0.806 96 L CB 1.523 43.561 42.059 -0.035 0.000 1.214 96 L HN 0.535 nan 8.230 nan 0.000 0.426 97 S N 3.518 119.189 115.700 -0.047 0.000 2.540 97 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 97 S C -0.763 173.799 174.600 -0.064 0.000 1.123 97 S CA -0.733 57.443 58.200 -0.038 0.000 0.907 97 S CB 1.855 65.044 63.200 -0.019 0.000 1.081 97 S HN 0.671 nan 8.310 nan 0.000 0.476 98 N N 1.000 119.668 118.700 -0.053 0.000 2.518 98 N HA 0.370 5.110 4.740 -0.000 0.000 0.283 98 N C 0.894 176.367 175.510 -0.061 0.000 1.119 98 N CA -0.265 52.738 53.050 -0.077 0.000 0.983 98 N CB 1.150 39.602 38.487 -0.058 0.000 1.139 98 N HN 0.592 nan 8.380 nan 0.000 0.465 99 S N 0.147 115.790 115.700 -0.095 0.000 2.575 99 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 99 S C 0.023 174.597 174.600 -0.042 0.000 1.062 99 S CA -0.224 57.944 58.200 -0.053 0.000 0.913 99 S CB 0.215 63.369 63.200 -0.077 0.000 0.837 99 S HN 0.519 nan 8.310 nan 0.000 0.487 100 D N 2.130 122.482 120.400 -0.080 0.000 2.911 100 D HA -0.142 4.498 4.640 -0.000 0.000 0.227 100 D C -0.517 175.767 176.300 -0.026 0.000 1.164 100 D CA 1.191 55.160 54.000 -0.052 0.000 0.782 100 D CB -1.361 39.427 40.800 -0.020 0.000 1.094 100 D HN 0.595 nan 8.370 nan 0.000 0.425 101 Q N -2.239 117.538 119.800 -0.040 0.000 2.475 101 Q HA -0.270 4.070 4.340 -0.000 0.000 0.280 101 Q C -0.199 175.830 176.000 0.049 0.000 1.234 101 Q CA 1.199 57.009 55.803 0.011 0.000 0.873 101 Q CB -2.319 26.435 28.738 0.026 0.000 1.256 101 Q HN 0.684 nan 8.270 nan 0.000 0.475 102 N N 0.159 118.892 118.700 0.054 0.000 2.511 102 N HA 0.355 5.095 4.740 -0.000 0.000 0.249 102 N C 0.968 176.539 175.510 0.102 0.000 0.971 102 N CA -0.042 53.045 53.050 0.063 0.000 0.938 102 N CB 0.633 39.142 38.487 0.037 0.000 1.131 102 N HN 0.207 nan 8.380 nan 0.000 0.505 103 M N 2.213 121.886 119.600 0.120 0.000 2.113 103 M HA -0.301 4.179 4.480 -0.000 0.000 0.255 103 M C 1.757 178.105 176.300 0.079 0.000 1.073 103 M CA 2.031 57.413 55.300 0.137 0.000 1.091 103 M CB -0.142 32.506 32.600 0.080 0.000 1.309 103 M HN 0.779 nan 8.290 nan 0.000 0.407 104 E N -0.014 120.212 120.200 0.043 0.000 2.048 104 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 104 E C 1.937 178.582 176.600 0.076 0.000 1.021 104 E CA 2.180 58.597 56.400 0.029 0.000 0.825 104 E CB -0.107 29.592 29.700 -0.001 0.000 0.756 104 E HN 0.332 nan 8.360 nan 0.000 0.454 105 K N 0.772 121.219 120.400 0.078 0.000 2.063 105 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 105 K C 1.852 178.560 176.600 0.179 0.000 1.048 105 K CA 1.931 58.289 56.287 0.118 0.000 0.928 105 K CB -0.080 32.463 32.500 0.072 0.000 0.713 105 K HN 0.242 nan 8.250 nan 0.000 0.442 106 E N 0.106 120.423 120.200 0.195 0.000 2.012 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 106 E C 2.018 178.796 176.600 0.297 0.000 1.007 106 E CA 1.718 58.303 56.400 0.308 0.000 0.816 106 E CB -0.334 29.662 29.700 0.492 0.000 0.762 106 E HN 0.254 nan 8.360 nan 0.000 0.451 107 L N 0.337 121.675 121.223 0.192 0.000 2.187 107 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 107 L C 2.607 179.555 176.870 0.130 0.000 1.100 107 L CA 1.247 56.151 54.840 0.107 0.000 0.765 107 L CB -0.630 41.415 42.059 -0.024 0.000 0.904 107 L HN 0.228 nan 8.230 nan 0.000 0.437 108 H N 0.414 119.517 119.070 0.056 0.000 2.333 108 H HA -0.073 4.483 4.556 -0.000 0.000 0.302 108 H C 2.220 177.581 175.328 0.055 0.000 1.075 108 H CA 1.369 57.442 56.048 0.042 0.000 1.348 108 H CB 0.013 29.792 29.762 0.029 0.000 1.393 108 H HN 0.105 nan 8.280 nan 0.000 0.509 109 L N -0.003 121.260 121.223 0.067 0.000 2.012 109 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 109 L C 2.638 179.504 176.870 -0.007 0.000 1.073 109 L CA 1.260 56.101 54.840 0.001 0.000 0.748 109 L CB -0.534 41.573 42.059 0.080 0.000 0.891 109 L HN 0.372 nan 8.230 nan 0.000 0.431 110 L N -0.186 121.087 121.223 0.083 0.000 2.079 110 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 110 L C 2.284 179.161 176.870 0.012 0.000 1.081 110 L CA 1.571 56.465 54.840 0.090 0.000 0.752 110 L CB -0.319 41.841 42.059 0.167 0.000 0.896 110 L HN 0.406 nan 8.230 nan 0.000 0.433 111 N N -0.914 117.765 118.700 -0.036 0.000 2.142 111 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 111 N C 1.702 177.150 175.510 -0.103 0.000 1.023 111 N CA 1.724 54.736 53.050 -0.064 0.000 0.852 111 N CB -0.334 38.109 38.487 -0.072 0.000 0.998 111 N HN 0.205 nan 8.380 nan 0.000 0.424 112 T N 1.362 115.802 114.554 -0.191 0.000 2.674 112 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 112 T C 1.952 176.604 174.700 -0.080 0.000 1.039 112 T CA 1.274 63.273 62.100 -0.169 0.000 1.150 112 T CB -0.148 68.575 68.868 -0.242 0.000 0.864 112 T HN 0.222 nan 8.240 nan 0.000 0.427 113 M N 0.641 120.208 119.600 -0.056 0.000 2.067 113 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 113 M C 2.383 178.669 176.300 -0.022 0.000 1.069 113 M CA 1.633 56.916 55.300 -0.028 0.000 1.117 113 M CB -0.923 31.669 32.600 -0.014 0.000 1.334 113 M HN 0.168 nan 8.290 nan 0.000 0.407 114 L N 0.261 121.472 121.223 -0.020 0.000 2.189 114 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 114 L C 2.683 179.543 176.870 -0.016 0.000 1.097 114 L CA 1.240 56.071 54.840 -0.015 0.000 0.764 114 L CB -1.251 40.803 42.059 -0.008 0.000 0.900 114 L HN 0.464 nan 8.230 nan 0.000 0.436 115 G N -0.251 108.534 108.800 -0.025 0.000 2.408 115 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 115 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 115 G C 1.540 176.431 174.900 -0.014 0.000 1.150 115 G CA 0.163 45.251 45.100 -0.021 0.000 0.776 115 G HN 0.301 nan 8.290 nan 0.000 0.542 116 K N 0.406 120.797 120.400 -0.015 0.000 2.522 116 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 116 K C 0.251 176.850 176.600 -0.001 0.000 1.026 116 K CA -0.000 56.282 56.287 -0.007 0.000 1.119 116 K CB 0.244 32.739 32.500 -0.008 0.000 0.856 116 K HN 0.095 nan 8.250 nan 0.000 0.513 117 Q N -0.502 119.297 119.800 -0.002 0.000 2.470 117 Q HA -0.127 4.213 4.340 -0.000 0.000 0.290 117 Q C -0.139 175.867 176.000 0.009 0.000 1.353 117 Q CA 0.726 56.531 55.803 0.004 0.000 0.787 117 Q CB -2.872 25.870 28.738 0.007 0.000 1.158 117 Q HN 0.322 nan 8.270 nan 0.000 0.426 118 V N -2.403 117.513 119.914 0.003 0.000 2.963 118 V HA 0.183 4.303 4.120 -0.000 0.000 0.306 118 V C 1.209 177.307 176.094 0.007 0.000 1.077 118 V CA 0.035 62.339 62.300 0.007 0.000 1.124 118 V CB 0.925 32.742 31.823 -0.010 0.000 0.987 118 V HN 0.065 nan 8.190 nan 0.000 0.487 119 D N 2.073 122.489 120.400 0.026 0.000 2.340 119 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 119 D C 0.710 176.983 176.300 -0.044 0.000 1.039 119 D CA 1.439 55.455 54.000 0.027 0.000 0.866 119 D CB 0.677 41.556 40.800 0.131 0.000 0.913 119 D HN 1.047 nan 8.370 nan 0.000 0.523 120 G N -0.390 108.364 108.800 -0.077 0.000 2.451 120 G HA2 0.465 4.425 3.960 -0.000 0.000 0.292 120 G HA3 0.465 4.425 3.960 -0.000 0.000 0.292 120 G C -1.852 172.981 174.900 -0.113 0.000 1.427 120 G CA -0.659 44.368 45.100 -0.122 0.000 0.792 120 G HN -0.070 nan 8.290 nan 0.000 0.498 121 I N -0.019 120.476 120.570 -0.125 0.000 2.722 121 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 121 I C -0.741 175.310 176.117 -0.110 0.000 1.161 121 I CA -0.917 60.323 61.300 -0.100 0.000 1.032 121 I CB 1.909 39.857 38.000 -0.086 0.000 1.244 121 I HN 0.308 nan 8.210 nan 0.000 0.421 122 V N 5.720 125.587 119.914 -0.078 0.000 2.378 122 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 122 V C -0.817 175.273 176.094 -0.007 0.000 1.016 122 V CA -0.577 61.684 62.300 -0.066 0.000 0.840 122 V CB 1.975 33.745 31.823 -0.089 0.000 0.994 122 V HN 0.504 nan 8.190 nan 0.000 0.431 123 F N 6.263 126.130 119.950 -0.138 0.000 2.469 123 F HA 0.796 5.322 4.527 -0.000 0.000 0.332 123 F C -0.216 175.568 175.800 -0.026 0.000 1.103 123 F CA -0.727 57.221 58.000 -0.088 0.000 0.979 123 F CB 1.738 40.655 39.000 -0.138 0.000 1.137 123 F HN 0.364 nan 8.300 nan 0.000 0.463 124 M N 5.430 124.712 119.600 -0.531 0.000 2.204 124 M HA 0.615 5.095 4.480 -0.000 0.000 0.293 124 M C -0.475 175.559 176.300 -0.444 0.000 0.994 124 M CA -0.534 54.611 55.300 -0.259 0.000 0.925 124 M CB 2.088 34.596 32.600 -0.153 0.000 1.577 124 M HN 0.761 nan 8.290 nan 0.000 0.439 125 G N 0.591 109.363 108.800 -0.046 0.000 2.698 125 G HA2 0.533 4.493 3.960 -0.000 0.000 0.293 125 G HA3 0.533 4.493 3.960 -0.000 0.000 0.293 125 G C 0.126 175.086 174.900 0.100 0.000 1.437 125 G CA -0.455 44.650 45.100 0.007 0.000 0.852 125 G HN 0.773 nan 8.290 nan 0.000 0.499 126 G N -0.630 108.214 108.800 0.073 0.000 2.551 126 G HA2 0.126 4.086 3.960 -0.000 0.000 0.216 126 G HA3 0.126 4.086 3.960 -0.000 0.000 0.216 126 G C 0.522 175.458 174.900 0.061 0.000 1.137 126 G CA 0.536 45.686 45.100 0.084 0.000 0.798 126 G HN 0.684 nan 8.290 nan 0.000 0.536 127 N N 0.321 119.047 118.700 0.043 0.000 2.648 127 N HA 0.229 4.969 4.740 -0.000 0.000 0.261 127 N C -1.004 174.433 175.510 -0.120 0.000 1.138 127 N CA -0.602 52.451 53.050 0.006 0.000 0.804 127 N CB 0.611 39.123 38.487 0.042 0.000 1.237 127 N HN -0.198 nan 8.380 nan 0.000 0.532 128 I N 2.880 123.358 120.570 -0.152 0.000 2.291 128 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 128 I C 1.110 177.145 176.117 -0.136 0.000 1.064 128 I CA -0.316 60.773 61.300 -0.353 0.000 1.269 128 I CB -0.184 37.709 38.000 -0.179 0.000 1.418 128 I HN 0.488 nan 8.210 nan 0.000 0.485 129 T N 0.888 115.484 114.554 0.069 0.000 2.862 129 T HA 0.264 4.614 4.350 -0.000 0.000 0.276 129 T C 0.945 175.663 174.700 0.030 0.000 0.974 129 T CA -0.674 61.492 62.100 0.110 0.000 0.966 129 T CB 1.769 70.728 68.868 0.152 0.000 1.072 129 T HN 0.469 nan 8.240 nan 0.000 0.538 130 D N -0.093 120.296 120.400 -0.017 0.000 2.218 130 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 130 D C 1.649 177.887 176.300 -0.103 0.000 0.976 130 D CA 1.103 55.069 54.000 -0.057 0.000 0.853 130 D CB -0.061 40.715 40.800 -0.040 0.000 0.939 130 D HN 0.848 nan 8.370 nan 0.000 0.481 131 E N -0.092 120.040 120.200 -0.113 0.000 2.204 131 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 131 E C 1.613 178.020 176.600 -0.322 0.000 0.989 131 E CA 0.771 57.056 56.400 -0.190 0.000 0.824 131 E CB 0.135 29.716 29.700 -0.199 0.000 0.756 131 E HN 0.389 nan 8.360 nan 0.000 0.477 132 H N -0.612 118.230 119.070 -0.380 0.000 2.276 132 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 132 H C 2.176 176.927 175.328 -0.962 0.000 1.073 132 H CA 1.740 57.334 56.048 -0.755 0.000 1.311 132 H CB -0.186 29.011 29.762 -0.941 0.000 1.379 132 H HN -0.011 nan 8.280 nan 0.000 0.494 133 V N 1.052 120.641 119.914 -0.541 0.000 2.439 133 V HA -0.342 3.778 4.120 -0.000 0.000 0.253 133 V C 2.527 178.529 176.094 -0.153 0.000 1.074 133 V CA 1.723 63.841 62.300 -0.303 0.000 1.076 133 V CB -1.167 30.583 31.823 -0.123 0.000 0.664 133 V HN 0.592 nan 8.190 nan 0.000 0.461 134 A N -0.338 122.384 122.820 -0.164 0.000 1.858 134 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 134 A C 2.235 179.780 177.584 -0.065 0.000 1.190 134 A CA 1.670 53.652 52.037 -0.092 0.000 0.617 134 A CB -0.472 18.470 19.000 -0.098 0.000 0.827 134 A HN 0.482 nan 8.150 nan 0.000 0.443 135 E N -0.315 119.817 120.200 -0.112 0.000 2.153 135 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 135 E C 1.826 178.506 176.600 0.133 0.000 0.988 135 E CA 0.712 57.098 56.400 -0.023 0.000 0.811 135 E CB -0.497 29.168 29.700 -0.059 0.000 0.746 135 E HN 0.794 nan 8.360 nan 0.000 0.466 136 F N 1.383 121.285 119.950 -0.080 0.000 2.051 136 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 136 F C 2.344 178.105 175.800 -0.064 0.000 1.122 136 F CA 0.715 58.663 58.000 -0.087 0.000 1.201 136 F CB -0.139 38.796 39.000 -0.108 0.000 0.978 136 F HN -0.007 nan 8.300 nan 0.000 0.472 137 K N 0.173 120.667 120.400 0.156 0.000 2.360 137 K HA -0.188 4.132 4.320 -0.000 0.000 0.201 137 K C 1.536 178.158 176.600 0.038 0.000 1.046 137 K CA 0.943 57.270 56.287 0.066 0.000 0.940 137 K CB -0.248 32.274 32.500 0.037 0.000 0.748 137 K HN 0.095 nan 8.250 nan 0.000 0.465 138 R N 0.517 121.044 120.500 0.044 0.000 2.356 138 R HA 0.079 4.419 4.340 -0.000 0.000 0.234 138 R C 0.127 176.440 176.300 0.022 0.000 0.929 138 R CA -0.046 56.069 56.100 0.024 0.000 1.084 138 R CB 0.510 30.820 30.300 0.017 0.000 1.105 138 R HN -0.085 nan 8.270 nan 0.000 0.515 139 S N 0.876 116.590 115.700 0.025 0.000 2.489 139 S HA 0.217 4.687 4.470 -0.000 0.000 0.277 139 S C -1.315 173.277 174.600 -0.013 0.000 1.230 139 S CA -1.586 56.616 58.200 0.003 0.000 1.053 139 S CB 0.987 64.178 63.200 -0.014 0.000 0.955 139 S HN 0.100 nan 8.310 nan 0.000 0.488 140 P HA -0.016 nan 4.420 nan 0.000 0.223 140 P C 0.479 177.765 177.300 -0.023 0.000 1.151 140 P CA 0.733 63.825 63.100 -0.013 0.000 0.787 140 P CB -0.219 31.476 31.700 -0.008 0.000 0.788 141 V N -4.535 115.359 119.914 -0.033 0.000 2.881 141 V HA 0.645 4.765 4.120 -0.000 0.000 0.316 141 V C -2.927 173.122 176.094 -0.075 0.000 1.070 141 V CA -3.253 59.019 62.300 -0.047 0.000 0.976 141 V CB 0.872 32.669 31.823 -0.043 0.000 1.038 141 V HN -0.260 nan 8.190 nan 0.000 0.446 142 P HA 0.376 nan 4.420 nan 0.000 0.269 142 P C -0.754 176.454 177.300 -0.154 0.000 1.217 142 P CA 0.189 63.214 63.100 -0.124 0.000 0.783 142 P CB 0.297 31.922 31.700 -0.125 0.000 0.898 143 I N 0.800 121.255 120.570 -0.192 0.000 2.534 143 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 143 I C -0.897 175.082 176.117 -0.230 0.000 1.077 143 I CA -0.945 60.203 61.300 -0.253 0.000 1.051 143 I CB 2.282 40.029 38.000 -0.422 0.000 1.234 143 I HN -0.040 nan 8.210 nan 0.000 0.425 144 V N 6.565 126.370 119.914 -0.181 0.000 2.604 144 V HA 0.479 4.599 4.120 -0.000 0.000 0.305 144 V C 0.094 176.146 176.094 -0.071 0.000 1.043 144 V CA -0.601 61.627 62.300 -0.120 0.000 0.888 144 V CB 2.269 34.033 31.823 -0.099 0.000 0.995 144 V HN 0.483 nan 8.190 nan 0.000 0.429 145 L N 3.437 124.649 121.223 -0.018 0.000 2.421 145 L HA 0.848 5.188 4.340 -0.000 0.000 0.263 145 L C 0.288 177.198 176.870 0.066 0.000 1.122 145 L CA -0.360 54.523 54.840 0.071 0.000 0.804 145 L CB 1.468 43.599 42.059 0.121 0.000 1.150 145 L HN 0.766 nan 8.230 nan 0.000 0.457 146 A N 1.649 124.525 122.820 0.093 0.000 2.398 146 A HA 0.645 4.965 4.320 -0.000 0.000 0.301 146 A C 0.371 178.035 177.584 0.132 0.000 1.041 146 A CA 0.048 52.129 52.037 0.072 0.000 0.711 146 A CB 1.513 20.519 19.000 0.011 0.000 1.240 146 A HN 1.164 nan 8.150 nan 0.000 0.420 147 A N 1.331 124.254 122.820 0.172 0.000 2.765 147 A HA -0.103 4.217 4.320 -0.000 0.000 0.286 147 A C 0.725 178.504 177.584 0.325 0.000 1.457 147 A CA 1.679 53.897 52.037 0.302 0.000 0.899 147 A CB -2.360 16.823 19.000 0.305 0.000 0.983 147 A HN 1.583 nan 8.150 nan 0.000 0.584 148 S N -1.972 113.882 115.700 0.257 0.000 2.689 148 S HA 0.716 5.186 4.470 -0.000 0.000 0.306 148 S C -0.043 174.682 174.600 0.207 0.000 1.104 148 S CA -0.297 58.033 58.200 0.217 0.000 0.973 148 S CB 2.160 65.494 63.200 0.222 0.000 1.121 148 S HN 0.755 nan 8.310 nan 0.000 0.523 149 V N 1.533 121.533 119.914 0.143 0.000 2.417 149 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 149 V C -0.267 175.884 176.094 0.095 0.000 1.024 149 V CA -0.462 61.914 62.300 0.126 0.000 0.861 149 V CB 1.448 33.317 31.823 0.077 0.000 0.985 149 V HN 0.888 nan 8.190 nan 0.000 0.436 150 E N 3.230 123.486 120.200 0.093 0.000 2.235 150 E HA 0.307 4.657 4.350 -0.000 0.000 0.252 150 E C 0.351 176.983 176.600 0.054 0.000 0.886 150 E CA -0.469 55.971 56.400 0.068 0.000 0.767 150 E CB 1.289 31.041 29.700 0.087 0.000 1.205 150 E HN 0.672 nan 8.360 nan 0.000 0.421 151 E N 2.666 122.888 120.200 0.036 0.000 2.085 151 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 151 E C 1.577 178.193 176.600 0.028 0.000 0.994 151 E CA 1.159 57.578 56.400 0.030 0.000 0.801 151 E CB 0.188 29.900 29.700 0.020 0.000 0.743 151 E HN 0.636 nan 8.360 nan 0.000 0.453 152 Q N 0.714 120.528 119.800 0.023 0.000 2.226 152 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 152 Q C 0.257 176.277 176.000 0.033 0.000 0.975 152 Q CA 0.603 56.419 55.803 0.021 0.000 0.866 152 Q CB -0.335 28.411 28.738 0.012 0.000 0.915 152 Q HN 0.216 nan 8.270 nan 0.000 0.440 153 E N 0.614 120.841 120.200 0.045 0.000 2.252 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.218 153 E C 0.102 176.735 176.600 0.054 0.000 1.253 153 E CA 0.730 57.161 56.400 0.052 0.000 0.705 153 E CB -0.748 28.978 29.700 0.044 0.000 1.172 153 E HN 0.576 nan 8.360 nan 0.000 0.369 154 E N -1.181 119.055 120.200 0.060 0.000 2.367 154 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 154 E C 0.431 177.067 176.600 0.059 0.000 0.840 154 E CA 0.415 56.849 56.400 0.057 0.000 1.051 154 E CB 0.431 30.162 29.700 0.051 0.000 1.051 154 E HN 0.095 nan 8.360 nan 0.000 0.509 155 T N 4.715 119.317 114.554 0.079 0.000 2.856 155 T HA 0.248 4.597 4.350 -0.000 0.000 0.292 155 T C -2.502 172.214 174.700 0.026 0.000 0.980 155 T CA -1.328 60.803 62.100 0.051 0.000 1.091 155 T CB 1.571 70.504 68.868 0.108 0.000 0.936 155 T HN -0.043 nan 8.240 nan 0.000 0.503 156 P HA 0.187 nan 4.420 nan 0.000 0.271 156 P C -0.683 176.625 177.300 0.014 0.000 1.226 156 P CA -0.230 62.877 63.100 0.012 0.000 0.765 156 P CB 0.580 32.246 31.700 -0.057 0.000 0.835 157 S N 2.165 117.894 115.700 0.048 0.000 2.627 157 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 157 S C -0.935 173.695 174.600 0.050 0.000 1.127 157 S CA -0.766 57.465 58.200 0.052 0.000 0.863 157 S CB 1.534 64.784 63.200 0.083 0.000 1.121 157 S HN 0.160 nan 8.310 nan 0.000 0.479 158 V N 1.224 121.167 119.914 0.048 0.000 2.531 158 V HA 0.939 5.059 4.120 -0.000 0.000 0.301 158 V C 0.334 176.461 176.094 0.056 0.000 1.034 158 V CA 0.408 62.731 62.300 0.038 0.000 0.865 158 V CB 0.676 32.510 31.823 0.017 0.000 0.995 158 V HN 1.513 nan 8.190 nan 0.000 0.424 159 A N 5.014 127.858 122.820 0.040 0.000 4.056 159 A HA 0.909 5.229 4.320 -0.000 0.000 0.277 159 A C -1.497 176.046 177.584 -0.069 0.000 1.037 159 A CA -0.001 52.052 52.037 0.027 0.000 0.572 159 A CB 0.813 19.874 19.000 0.102 0.000 1.685 159 A HN 1.328 nan 8.150 nan 0.000 0.799 160 I N -2.308 118.114 120.570 -0.246 0.000 2.969 160 I HA 0.671 4.841 4.170 -0.000 0.000 0.307 160 I C -1.320 174.513 176.117 -0.473 0.000 1.149 160 I CA -0.604 60.507 61.300 -0.315 0.000 1.008 160 I CB 2.167 39.980 38.000 -0.313 0.000 1.232 160 I HN 0.465 nan 8.210 nan 0.000 0.435 161 D N 3.009 123.206 120.400 -0.338 0.000 2.367 161 D HA 0.130 4.770 4.640 -0.000 0.000 0.255 161 D C 0.469 176.605 176.300 -0.273 0.000 1.300 161 D CA 0.414 54.269 54.000 -0.242 0.000 0.959 161 D CB 0.067 40.779 40.800 -0.147 0.000 1.064 161 D HN 0.546 nan 8.370 nan 0.000 0.509 162 Y N 1.714 122.012 120.300 -0.002 0.000 2.181 162 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 162 Y C 2.356 178.293 175.900 0.062 0.000 1.146 162 Y CA 0.815 58.953 58.100 0.064 0.000 1.164 162 Y CB 0.011 38.485 38.460 0.024 0.000 0.982 162 Y HN 0.400 nan 8.280 nan 0.000 0.515 163 E N 0.421 120.733 120.200 0.188 0.000 2.085 163 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 163 E C 2.083 178.765 176.600 0.137 0.000 0.994 163 E CA 1.214 57.694 56.400 0.133 0.000 0.801 163 E CB -0.063 29.688 29.700 0.084 0.000 0.743 163 E HN 0.420 nan 8.360 nan 0.000 0.453 164 Q N -0.007 119.835 119.800 0.069 0.000 2.084 164 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 164 Q C 2.004 178.135 176.000 0.219 0.000 0.978 164 Q CA 1.384 57.244 55.803 0.095 0.000 0.844 164 Q CB -0.367 28.387 28.738 0.026 0.000 0.898 164 Q HN 0.314 nan 8.270 nan 0.000 0.426 165 A N 1.066 123.936 122.820 0.082 0.000 1.865 165 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 165 A C 2.005 179.810 177.584 0.368 0.000 1.191 165 A CA 1.462 53.644 52.037 0.242 0.000 0.623 165 A CB -0.670 18.432 19.000 0.171 0.000 0.826 165 A HN 0.356 nan 8.150 nan 0.000 0.444 166 I N -1.508 119.290 120.570 0.381 0.000 2.335 166 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 166 I C 2.345 178.598 176.117 0.227 0.000 1.129 166 I CA 1.508 62.989 61.300 0.301 0.000 1.402 166 I CB -1.522 36.568 38.000 0.149 0.000 1.069 166 I HN 0.565 nan 8.210 nan 0.000 0.424 167 Y N 2.368 122.744 120.300 0.128 0.000 2.089 167 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 167 Y C 2.292 178.255 175.900 0.103 0.000 1.139 167 Y CA 2.064 60.219 58.100 0.093 0.000 1.123 167 Y CB -0.272 38.232 38.460 0.073 0.000 0.980 167 Y HN 0.174 nan 8.280 nan 0.000 0.493 168 D N 0.262 120.871 120.400 0.348 0.000 2.133 168 D HA -0.274 4.366 4.640 -0.000 0.000 0.192 168 D C 2.239 178.589 176.300 0.085 0.000 1.001 168 D CA 1.772 55.904 54.000 0.220 0.000 0.844 168 D CB -0.715 40.226 40.800 0.236 0.000 0.944 168 D HN 0.507 nan 8.370 nan 0.000 0.447 169 A N 0.348 123.236 122.820 0.113 0.000 1.845 169 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 169 A C 2.528 180.136 177.584 0.039 0.000 1.195 169 A CA 1.628 53.715 52.037 0.083 0.000 0.616 169 A CB -0.971 18.112 19.000 0.140 0.000 0.832 169 A HN 0.139 nan 8.150 nan 0.000 0.443 170 V N 0.512 120.439 119.914 0.022 0.000 2.282 170 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 170 V C 2.596 178.633 176.094 -0.094 0.000 1.057 170 V CA 2.625 64.917 62.300 -0.014 0.000 1.032 170 V CB -0.749 31.051 31.823 -0.039 0.000 0.645 170 V HN 0.731 nan 8.190 nan 0.000 0.447 171 K N -0.035 120.234 120.400 -0.218 0.000 2.026 171 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 171 K C 2.238 178.803 176.600 -0.058 0.000 1.048 171 K CA 1.815 57.984 56.287 -0.197 0.000 0.929 171 K CB -0.330 32.008 32.500 -0.270 0.000 0.713 171 K HN 0.430 nan 8.250 nan 0.000 0.439 172 L N 1.184 122.394 121.223 -0.023 0.000 2.089 172 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 172 L C 2.032 178.930 176.870 0.047 0.000 1.079 172 L CA 1.334 56.183 54.840 0.016 0.000 0.758 172 L CB -0.148 41.926 42.059 0.024 0.000 0.891 172 L HN 0.298 nan 8.230 nan 0.000 0.433 173 L N -1.508 119.753 121.223 0.063 0.000 2.156 173 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 173 L C 2.393 179.365 176.870 0.170 0.000 1.095 173 L CA 0.738 55.670 54.840 0.154 0.000 0.770 173 L CB -0.427 41.683 42.059 0.084 0.000 0.914 173 L HN 0.166 nan 8.230 nan 0.000 0.439 174 V N -0.436 119.524 119.914 0.076 0.000 2.307 174 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 174 V C 1.984 178.095 176.094 0.029 0.000 1.045 174 V CA 1.701 64.033 62.300 0.053 0.000 1.024 174 V CB -0.566 31.260 31.823 0.005 0.000 0.651 174 V HN 0.433 nan 8.190 nan 0.000 0.449 175 D N 0.324 120.735 120.400 0.018 0.000 2.271 175 D HA -0.179 4.461 4.640 -0.000 0.000 0.207 175 D C 1.892 178.194 176.300 0.003 0.000 0.983 175 D CA 1.178 55.184 54.000 0.010 0.000 0.878 175 D CB -0.140 40.667 40.800 0.011 0.000 0.920 175 D HN 0.467 nan 8.370 nan 0.000 0.479 176 K N -0.851 119.555 120.400 0.009 0.000 2.374 176 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 176 K C 1.272 177.805 176.600 -0.112 0.000 1.023 176 K CA 0.386 56.654 56.287 -0.032 0.000 1.103 176 K CB 1.269 33.770 32.500 0.001 0.000 0.848 176 K HN 0.161 nan 8.250 nan 0.000 0.528 177 G N 0.584 109.337 108.800 -0.080 0.000 2.612 177 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.200 177 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.200 177 G C -0.154 174.704 174.900 -0.071 0.000 1.053 177 G CA -0.617 44.420 45.100 -0.105 0.000 0.707 177 G HN 0.314 nan 8.290 nan 0.000 0.497 178 H N 1.446 120.521 119.070 0.008 0.000 3.190 178 H HA 0.104 4.660 4.556 -0.000 0.000 0.308 178 H C 1.387 176.730 175.328 0.025 0.000 0.972 178 H CA 1.550 57.607 56.048 0.015 0.000 1.349 178 H CB 0.704 30.474 29.762 0.014 0.000 1.267 178 H HN 0.382 nan 8.280 nan 0.000 0.584 179 T N 1.386 116.042 114.554 0.170 0.000 3.058 179 T HA 0.002 4.352 4.350 -0.000 0.000 0.247 179 T C 0.381 175.182 174.700 0.167 0.000 0.987 179 T CA 0.057 62.232 62.100 0.126 0.000 1.062 179 T CB 0.682 69.606 68.868 0.093 0.000 1.048 179 T HN 0.487 nan 8.240 nan 0.000 0.468 180 D N 2.398 122.917 120.400 0.198 0.000 2.505 180 D HA 0.337 4.977 4.640 -0.000 0.000 0.242 180 D C -0.665 175.674 176.300 0.065 0.000 1.136 180 D CA -0.033 54.152 54.000 0.308 0.000 0.954 180 D CB 0.400 41.427 40.800 0.378 0.000 1.002 180 D HN 0.417 nan 8.370 nan 0.000 0.512 181 I N 1.436 122.091 120.570 0.141 0.000 2.304 181 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 181 I C 0.771 176.981 176.117 0.156 0.000 1.018 181 I CA -0.699 60.635 61.300 0.057 0.000 1.260 181 I CB 1.392 39.473 38.000 0.135 0.000 1.390 181 I HN 0.084 nan 8.210 nan 0.000 0.475 182 A N 6.949 129.703 122.820 -0.109 0.000 2.264 182 A HA 0.696 5.016 4.320 -0.000 0.000 0.304 182 A C -1.038 176.562 177.584 0.027 0.000 1.100 182 A CA -0.348 51.659 52.037 -0.050 0.000 0.839 182 A CB 0.918 19.737 19.000 -0.301 0.000 1.121 182 A HN 0.700 nan 8.150 nan 0.000 0.496 183 F N 1.236 121.022 119.950 -0.274 0.000 2.518 183 F HA 0.571 5.098 4.527 -0.000 0.000 0.323 183 F C -1.058 174.596 175.800 -0.244 0.000 1.129 183 F CA -0.781 56.964 58.000 -0.425 0.000 0.920 183 F CB 1.879 40.258 39.000 -1.036 0.000 1.160 183 F HN 0.332 nan 8.300 nan 0.000 0.440 184 V N 5.781 125.265 119.914 -0.717 0.000 2.334 184 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 184 V C -0.143 175.317 176.094 -1.057 0.000 1.016 184 V CA -0.409 61.499 62.300 -0.654 0.000 0.832 184 V CB 0.977 32.590 31.823 -0.350 0.000 0.999 184 V HN 0.846 nan 8.190 nan 0.000 0.439 185 S N 4.027 119.121 115.700 -1.011 0.000 2.768 185 S HA 0.888 5.358 4.470 -0.000 0.000 0.300 185 S C 0.286 174.568 174.600 -0.529 0.000 1.122 185 S CA -0.148 57.538 58.200 -0.856 0.000 0.995 185 S CB 1.773 64.599 63.200 -0.623 0.000 1.195 185 S HN 0.902 nan 8.310 nan 0.000 0.547 186 G N -0.010 108.494 108.800 -0.492 0.000 2.531 186 G HA2 0.607 4.567 3.960 -0.000 0.000 0.313 186 G HA3 0.607 4.567 3.960 -0.000 0.000 0.313 186 G C -2.897 171.660 174.900 -0.571 0.000 1.238 186 G CA -2.266 42.313 45.100 -0.868 0.000 0.994 186 G HN 0.627 nan 8.290 nan 0.000 0.493 187 P HA -0.081 nan 4.420 nan 0.000 0.255 187 P C 1.070 178.276 177.300 -0.156 0.000 1.161 187 P CA 0.250 63.189 63.100 -0.268 0.000 0.768 187 P CB 0.502 32.094 31.700 -0.180 0.000 0.746 188 M N 3.288 122.821 119.600 -0.112 0.000 2.435 188 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 188 M C 2.049 178.333 176.300 -0.026 0.000 1.065 188 M CA 1.414 56.683 55.300 -0.052 0.000 1.076 188 M CB -1.577 31.006 32.600 -0.029 0.000 1.403 188 M HN 0.404 nan 8.290 nan 0.000 0.454 189 A N 0.070 122.873 122.820 -0.028 0.000 1.978 189 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 189 A C 0.956 178.544 177.584 0.008 0.000 1.170 189 A CA 1.049 53.082 52.037 -0.006 0.000 0.636 189 A CB -0.496 18.502 19.000 -0.003 0.000 0.810 189 A HN 0.530 nan 8.150 nan 0.000 0.448 190 E N -0.383 119.822 120.200 0.009 0.000 2.289 190 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 190 E C -1.894 174.714 176.600 0.013 0.000 1.032 190 E CA -2.035 54.381 56.400 0.026 0.000 0.854 190 E CB 0.842 30.579 29.700 0.063 0.000 1.046 190 E HN 0.107 nan 8.360 nan 0.000 0.409 191 P HA -0.202 nan 4.420 nan 0.000 0.216 191 P C 1.269 178.565 177.300 -0.007 0.000 1.153 191 P CA 0.971 64.077 63.100 0.009 0.000 0.858 191 P CB 0.155 31.864 31.700 0.015 0.000 0.789 192 I N -1.219 119.327 120.570 -0.039 0.000 2.423 192 I HA -0.307 3.863 4.170 -0.000 0.000 0.254 192 I C 1.473 177.528 176.117 -0.102 0.000 1.151 192 I CA 1.816 63.038 61.300 -0.131 0.000 1.421 192 I CB -0.116 37.721 38.000 -0.271 0.000 1.079 192 I HN -0.033 nan 8.210 nan 0.000 0.431 193 N N -0.230 118.450 118.700 -0.035 0.000 2.258 193 N HA -0.094 4.645 4.740 -0.000 0.000 0.183 193 N C 1.994 177.542 175.510 0.063 0.000 1.029 193 N CA 0.271 53.330 53.050 0.015 0.000 0.857 193 N CB -0.171 38.302 38.487 -0.023 0.000 1.008 193 N HN 0.154 nan 8.380 nan 0.000 0.433 194 R N 1.194 121.716 120.500 0.038 0.000 2.075 194 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 194 R C 1.561 177.887 176.300 0.042 0.000 1.140 194 R CA 1.662 57.790 56.100 0.048 0.000 0.928 194 R CB -0.491 29.826 30.300 0.028 0.000 0.834 194 R HN 0.132 nan 8.270 nan 0.000 0.429 195 S N 0.386 116.103 115.700 0.028 0.000 2.496 195 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 195 S C 1.459 176.079 174.600 0.035 0.000 0.996 195 S CA 0.575 58.791 58.200 0.026 0.000 0.927 195 S CB 0.274 63.488 63.200 0.023 0.000 0.774 195 S HN 0.258 nan 8.310 nan 0.000 0.524 196 K N 1.244 121.667 120.400 0.038 0.000 2.312 196 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 196 K C 1.768 178.407 176.600 0.065 0.000 1.121 196 K CA 0.421 56.746 56.287 0.063 0.000 0.923 196 K CB -0.287 32.268 32.500 0.092 0.000 1.162 196 K HN 0.119 nan 8.250 nan 0.000 0.478 197 K N 1.169 121.593 120.400 0.040 0.000 2.031 197 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 197 K C 2.083 178.630 176.600 -0.088 0.000 1.049 197 K CA 0.712 57.011 56.287 0.020 0.000 0.939 197 K CB -0.222 32.325 32.500 0.078 0.000 0.717 197 K HN -0.092 nan 8.250 nan 0.000 0.438 198 L N 1.760 122.993 121.223 0.017 0.000 2.127 198 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 198 L C 2.106 178.997 176.870 0.036 0.000 1.089 198 L CA 1.696 56.545 54.840 0.015 0.000 0.757 198 L CB -0.299 41.869 42.059 0.182 0.000 0.899 198 L HN 0.159 nan 8.230 nan 0.000 0.434 199 Q N -0.241 119.577 119.800 0.029 0.000 1.994 199 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 199 Q C 2.227 178.256 176.000 0.049 0.000 0.976 199 Q CA 1.578 57.395 55.803 0.024 0.000 0.828 199 Q CB -1.254 27.497 28.738 0.021 0.000 0.894 199 Q HN 0.581 nan 8.270 nan 0.000 0.432 200 G N 0.054 108.899 108.800 0.074 0.000 2.516 200 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 200 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 200 G C 1.302 176.295 174.900 0.155 0.000 1.107 200 G CA 1.013 46.206 45.100 0.154 0.000 0.747 200 G HN 0.453 nan 8.290 nan 0.000 0.567 201 Y N 0.815 121.041 120.300 -0.124 0.000 2.231 201 Y HA 0.158 4.708 4.550 -0.000 0.000 0.294 201 Y C 2.759 178.629 175.900 -0.051 0.000 1.120 201 Y CA 1.497 59.481 58.100 -0.193 0.000 1.141 201 Y CB 0.055 38.203 38.460 -0.520 0.000 1.022 201 Y HN 0.071 nan 8.280 nan 0.000 0.523 202 K N 0.422 120.744 120.400 -0.130 0.000 2.097 202 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 202 K C 2.249 178.770 176.600 -0.131 0.000 1.050 202 K CA 1.378 57.531 56.287 -0.223 0.000 0.938 202 K CB -0.232 32.142 32.500 -0.209 0.000 0.718 202 K HN 0.311 nan 8.250 nan 0.000 0.442 203 R N 1.174 121.667 120.500 -0.012 0.000 2.080 203 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 203 R C 2.287 178.684 176.300 0.160 0.000 1.137 203 R CA 1.593 57.749 56.100 0.094 0.000 0.943 203 R CB -0.339 30.064 30.300 0.173 0.000 0.846 203 R HN 0.186 nan 8.270 nan 0.000 0.431 204 A N 0.950 123.839 122.820 0.115 0.000 2.032 204 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 204 A C 2.139 179.626 177.584 -0.162 0.000 1.165 204 A CA 1.295 53.183 52.037 -0.249 0.000 0.645 204 A CB -0.442 18.171 19.000 -0.645 0.000 0.807 204 A HN 0.359 nan 8.150 nan 0.000 0.453 205 L N -0.581 120.544 121.223 -0.163 0.000 2.022 205 L HA -0.153 4.187 4.340 -0.000 0.000 0.204 205 L C 2.785 179.628 176.870 -0.045 0.000 1.076 205 L CA 1.565 56.328 54.840 -0.128 0.000 0.749 205 L CB -0.855 41.090 42.059 -0.189 0.000 0.903 205 L HN 0.694 nan 8.230 nan 0.000 0.439 206 E N 0.623 120.805 120.200 -0.030 0.000 2.267 206 E HA -0.310 4.040 4.350 -0.000 0.000 0.197 206 E C 1.692 178.301 176.600 0.015 0.000 0.998 206 E CA 1.523 57.921 56.400 -0.004 0.000 0.830 206 E CB -0.296 29.396 29.700 -0.014 0.000 0.751 206 E HN 0.572 nan 8.360 nan 0.000 0.491 207 E N 0.553 120.776 120.200 0.038 0.000 2.489 207 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 207 E C 0.842 177.472 176.600 0.050 0.000 1.057 207 E CA 0.496 56.938 56.400 0.071 0.000 0.866 207 E CB 0.268 30.069 29.700 0.168 0.000 0.916 207 E HN 0.341 nan 8.360 nan 0.000 0.500 208 A N 0.396 123.226 122.820 0.016 0.000 2.606 208 A HA 0.266 4.586 4.320 -0.000 0.000 0.290 208 A C 0.278 177.865 177.584 0.005 0.000 1.174 208 A CA 0.044 52.083 52.037 0.004 0.000 0.958 208 A CB -0.444 18.540 19.000 -0.026 0.000 1.194 208 A HN 0.442 nan 8.150 nan 0.000 0.526 209 N N -1.157 117.549 118.700 0.010 0.000 2.758 209 N HA -0.189 4.551 4.740 -0.000 0.000 0.245 209 N C -0.228 175.288 175.510 0.011 0.000 1.059 209 N CA 0.760 53.817 53.050 0.011 0.000 0.900 209 N CB -1.173 37.321 38.487 0.012 0.000 1.145 209 N HN 0.550 nan 8.380 nan 0.000 0.590 210 L N 1.845 123.073 121.223 0.008 0.000 2.426 210 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 210 L C -1.577 175.305 176.870 0.021 0.000 1.169 210 L CA -1.306 53.542 54.840 0.014 0.000 0.836 210 L CB 0.110 42.176 42.059 0.011 0.000 1.112 210 L HN -0.082 nan 8.230 nan 0.000 0.465 211 P HA 0.015 nan 4.420 nan 0.000 0.282 211 P C -0.726 176.600 177.300 0.044 0.000 1.262 211 P CA -0.353 62.766 63.100 0.032 0.000 0.773 211 P CB 0.641 32.341 31.700 -0.000 0.000 0.879 212 F N 4.520 124.435 119.950 -0.058 0.000 2.541 212 F HA 0.151 4.678 4.527 -0.000 0.000 0.378 212 F C 0.445 176.211 175.800 -0.057 0.000 1.068 212 F CA -0.163 57.807 58.000 -0.050 0.000 1.199 212 F CB 0.075 39.054 39.000 -0.034 0.000 1.091 212 F HN 0.231 nan 8.300 nan 0.000 0.555 213 N N 5.887 124.128 118.700 -0.765 0.000 2.546 213 N HA 0.023 4.763 4.740 -0.000 0.000 0.238 213 N C 0.412 175.345 175.510 -0.961 0.000 0.984 213 N CA -0.076 52.501 53.050 -0.789 0.000 0.935 213 N CB 0.552 38.441 38.487 -0.997 0.000 1.122 213 N HN 0.862 nan 8.380 nan 0.000 0.510 214 E N 1.791 121.511 120.200 -0.800 0.000 2.495 214 E HA -0.107 4.243 4.350 -0.000 0.000 0.204 214 E C 0.182 176.679 176.600 -0.172 0.000 1.163 214 E CA 0.714 56.854 56.400 -0.434 0.000 0.922 214 E CB 0.384 30.073 29.700 -0.019 0.000 0.918 214 E HN 0.640 nan 8.360 nan 0.000 0.537 215 Q N -1.576 118.096 119.800 -0.212 0.000 2.211 215 Q HA 0.141 4.481 4.340 -0.000 0.000 0.242 215 Q C 0.894 177.008 176.000 0.191 0.000 0.825 215 Q CA -0.205 55.587 55.803 -0.019 0.000 0.951 215 Q CB 0.560 29.253 28.738 -0.076 0.000 1.130 215 Q HN 0.328 nan 8.270 nan 0.000 0.496 216 F N 0.658 120.568 119.950 -0.068 0.000 2.773 216 F HA 0.156 4.683 4.527 -0.000 0.000 0.304 216 F C 0.227 176.037 175.800 0.017 0.000 1.129 216 F CA -0.277 57.717 58.000 -0.011 0.000 1.378 216 F CB 1.096 40.109 39.000 0.022 0.000 1.095 216 F HN -0.181 nan 8.300 nan 0.000 0.565 217 V N 1.439 121.471 119.914 0.197 0.000 2.313 217 V HA 0.487 4.607 4.120 -0.000 0.000 0.278 217 V C 0.066 176.187 176.094 0.045 0.000 1.017 217 V CA -0.658 61.722 62.300 0.133 0.000 0.823 217 V CB 0.870 32.834 31.823 0.235 0.000 1.010 217 V HN 0.129 nan 8.190 nan 0.000 0.443 218 A N 3.854 126.639 122.820 -0.059 0.000 2.305 218 A HA 0.693 5.013 4.320 -0.000 0.000 0.322 218 A C 0.023 177.483 177.584 -0.207 0.000 1.187 218 A CA -0.552 51.420 52.037 -0.109 0.000 0.825 218 A CB 0.787 19.729 19.000 -0.097 0.000 1.164 218 A HN 0.831 nan 8.150 nan 0.000 0.498 219 E N 2.661 122.749 120.200 -0.187 0.000 2.261 219 E HA 0.432 4.781 4.350 -0.000 0.000 0.239 219 E C 0.611 177.073 176.600 -0.231 0.000 0.991 219 E CA -0.315 55.956 56.400 -0.214 0.000 0.847 219 E CB 0.176 29.785 29.700 -0.152 0.000 1.223 219 E HN 0.826 nan 8.360 nan 0.000 0.446 220 G N 2.052 110.687 108.800 -0.276 0.000 2.653 220 G HA2 0.046 4.006 3.960 -0.000 0.000 0.265 220 G HA3 0.046 4.006 3.960 -0.000 0.000 0.265 220 G C 0.107 174.827 174.900 -0.299 0.000 1.237 220 G CA -0.222 44.730 45.100 -0.247 0.000 0.946 220 G HN 0.661 nan 8.290 nan 0.000 0.522 221 D N -2.784 117.474 120.400 -0.237 0.000 2.696 221 D HA 0.138 4.778 4.640 -0.000 0.000 0.269 221 D C -0.006 176.217 176.300 -0.129 0.000 1.319 221 D CA -0.973 52.877 54.000 -0.250 0.000 0.826 221 D CB -0.238 40.495 40.800 -0.112 0.000 1.086 221 D HN 0.342 nan 8.370 nan 0.000 0.481 222 Y N -1.375 118.887 120.300 -0.062 0.000 4.929 222 Y HA -0.305 4.245 4.550 -0.000 0.000 0.253 222 Y C 0.617 176.514 175.900 -0.006 0.000 0.946 222 Y CA 0.807 58.881 58.100 -0.043 0.000 1.905 222 Y CB -2.510 35.939 38.460 -0.017 0.000 1.400 222 Y HN 0.134 nan 8.280 nan 0.000 0.531 223 T N -0.116 114.510 114.554 0.121 0.000 2.882 223 T HA 0.194 4.544 4.350 -0.000 0.000 0.287 223 T C 0.956 175.730 174.700 0.122 0.000 1.014 223 T CA 0.110 62.280 62.100 0.118 0.000 1.049 223 T CB 1.067 69.983 68.868 0.079 0.000 1.001 223 T HN 0.272 nan 8.240 nan 0.000 0.525 224 Y N 1.052 121.360 120.300 0.012 0.000 2.314 224 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 224 Y C 1.910 177.804 175.900 -0.010 0.000 1.129 224 Y CA 1.438 59.535 58.100 -0.006 0.000 1.201 224 Y CB 0.029 38.491 38.460 0.003 0.000 0.999 224 Y HN 0.622 nan 8.280 nan 0.000 0.541 225 D N -0.408 120.031 120.400 0.066 0.000 2.149 225 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 225 D C 2.386 178.624 176.300 -0.104 0.000 0.972 225 D CA 1.545 55.513 54.000 -0.052 0.000 0.835 225 D CB -0.222 40.604 40.800 0.044 0.000 0.966 225 D HN 0.524 nan 8.370 nan 0.000 0.476 226 S N 0.507 116.164 115.700 -0.072 0.000 2.368 226 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 226 S C 2.257 176.776 174.600 -0.136 0.000 1.030 226 S CA 1.370 59.511 58.200 -0.098 0.000 0.999 226 S CB -0.925 62.218 63.200 -0.096 0.000 0.844 226 S HN 0.233 nan 8.310 nan 0.000 0.459 227 G N 0.977 109.685 108.800 -0.154 0.000 2.484 227 G HA2 0.024 3.984 3.960 -0.000 0.000 0.218 227 G HA3 0.024 3.984 3.960 -0.000 0.000 0.218 227 G C 1.328 176.100 174.900 -0.214 0.000 1.130 227 G CA 0.709 45.703 45.100 -0.177 0.000 0.784 227 G HN 0.448 nan 8.290 nan 0.000 0.543 228 L N 0.255 121.310 121.223 -0.279 0.000 2.131 228 L HA 0.199 4.539 4.340 -0.000 0.000 0.206 228 L C 2.460 179.241 176.870 -0.148 0.000 1.087 228 L CA 1.492 56.166 54.840 -0.277 0.000 0.767 228 L CB -0.198 41.633 42.059 -0.380 0.000 0.917 228 L HN 0.266 nan 8.230 nan 0.000 0.441 229 E N -0.941 119.186 120.200 -0.122 0.000 2.435 229 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 229 E C 2.027 178.594 176.600 -0.056 0.000 1.029 229 E CA 0.584 56.940 56.400 -0.074 0.000 0.865 229 E CB 0.005 29.663 29.700 -0.070 0.000 0.833 229 E HN 0.584 nan 8.360 nan 0.000 0.510 230 A N 1.361 124.131 122.820 -0.082 0.000 1.874 230 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 230 A C 2.124 179.698 177.584 -0.017 0.000 1.189 230 A CA 0.568 52.569 52.037 -0.060 0.000 0.615 230 A CB -0.490 18.442 19.000 -0.113 0.000 0.830 230 A HN 0.270 nan 8.150 nan 0.000 0.443 231 L N -0.351 120.838 121.223 -0.057 0.000 2.131 231 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 231 L C 2.489 179.343 176.870 -0.027 0.000 1.092 231 L CA 1.671 56.480 54.840 -0.052 0.000 0.759 231 L CB -0.327 41.690 42.059 -0.070 0.000 0.903 231 L HN 0.474 nan 8.230 nan 0.000 0.435 232 Q N -1.405 118.387 119.800 -0.013 0.000 2.226 232 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 232 Q C 1.851 177.872 176.000 0.034 0.000 0.975 232 Q CA 1.672 57.475 55.803 0.002 0.000 0.866 232 Q CB -0.192 28.547 28.738 0.001 0.000 0.915 232 Q HN 0.675 nan 8.270 nan 0.000 0.440 233 H N 0.547 119.590 119.070 -0.045 0.000 2.329 233 H HA 0.062 4.618 4.556 -0.000 0.000 0.306 233 H C 1.693 177.009 175.328 -0.020 0.000 1.062 233 H CA 0.958 56.987 56.048 -0.031 0.000 1.364 233 H CB -0.058 29.683 29.762 -0.036 0.000 1.409 233 H HN 0.065 nan 8.280 nan 0.000 0.519 234 L N 0.111 121.299 121.223 -0.057 0.000 2.450 234 L HA -0.079 4.261 4.340 -0.000 0.000 0.224 234 L C 0.781 177.577 176.870 -0.125 0.000 1.149 234 L CA 0.519 55.289 54.840 -0.117 0.000 0.816 234 L CB -0.170 41.835 42.059 -0.090 0.000 0.932 234 L HN 0.425 nan 8.230 nan 0.000 0.449 235 M N -1.836 117.703 119.600 -0.102 0.000 2.756 235 M HA 0.153 4.633 4.480 -0.000 0.000 0.320 235 M C 0.860 177.117 176.300 -0.072 0.000 1.245 235 M CA 0.332 55.587 55.300 -0.075 0.000 0.972 235 M CB 0.333 32.901 32.600 -0.053 0.000 1.327 235 M HN -0.038 nan 8.290 nan 0.000 0.505 236 S N -0.256 115.377 115.700 -0.111 0.000 3.056 236 S HA 0.287 4.757 4.470 -0.000 0.000 0.255 236 S C 0.512 175.061 174.600 -0.085 0.000 1.079 236 S CA -0.296 57.847 58.200 -0.095 0.000 0.810 236 S CB 0.487 63.619 63.200 -0.114 0.000 0.810 236 S HN 0.372 nan 8.310 nan 0.000 0.477 237 L N 3.545 124.696 121.223 -0.120 0.000 2.517 237 L HA 0.000 4.340 4.340 -0.000 0.000 0.294 237 L C 1.335 178.194 176.870 -0.018 0.000 1.264 237 L CA 0.444 55.245 54.840 -0.064 0.000 0.839 237 L CB 0.030 42.067 42.059 -0.038 0.000 1.098 237 L HN 0.105 nan 8.230 nan 0.000 0.525 238 D N 0.443 120.837 120.400 -0.011 0.000 2.104 238 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 238 D C 0.492 176.806 176.300 0.023 0.000 0.994 238 D CA 1.699 55.699 54.000 -0.000 0.000 0.830 238 D CB 0.001 40.798 40.800 -0.006 0.000 0.959 238 D HN 0.475 nan 8.370 nan 0.000 0.452 239 K N 1.533 121.960 120.400 0.045 0.000 2.264 239 K HA 0.207 4.527 4.320 -0.000 0.000 0.277 239 K C -0.104 176.631 176.600 0.226 0.000 1.067 239 K CA -0.352 56.002 56.287 0.111 0.000 0.900 239 K CB 1.191 33.740 32.500 0.083 0.000 1.124 239 K HN 0.058 nan 8.250 nan 0.000 0.469 240 K N 2.929 123.417 120.400 0.147 0.000 2.207 240 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 240 K C -2.787 173.771 176.600 -0.069 0.000 0.941 240 K CA -2.288 54.029 56.287 0.050 0.000 0.825 240 K CB 1.263 33.751 32.500 -0.019 0.000 1.119 240 K HN 0.120 nan 8.250 nan 0.000 0.430 241 P HA -0.016 nan 4.420 nan 0.000 0.271 241 P C 0.330 177.504 177.300 -0.211 0.000 1.233 241 P CA -0.216 62.566 63.100 -0.530 0.000 0.789 241 P CB 0.571 31.792 31.700 -0.799 0.000 0.951 242 T N -2.905 111.571 114.554 -0.130 0.000 2.985 242 T HA 0.560 4.910 4.350 -0.000 0.000 0.254 242 T C 0.341 174.972 174.700 -0.115 0.000 1.021 242 T CA 0.012 62.115 62.100 0.006 0.000 0.957 242 T CB 0.116 69.110 68.868 0.211 0.000 1.047 242 T HN 0.493 nan 8.240 nan 0.000 0.511 243 A N 0.888 123.511 122.820 -0.328 0.000 2.520 243 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 243 A C -1.413 176.008 177.584 -0.272 0.000 1.051 243 A CA -0.961 50.791 52.037 -0.476 0.000 0.690 243 A CB 1.261 19.626 19.000 -1.058 0.000 1.281 243 A HN 0.427 nan 8.150 nan 0.000 0.402 244 I N 1.676 122.136 120.570 -0.184 0.000 2.582 244 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 244 I C -1.248 174.842 176.117 -0.044 0.000 1.066 244 I CA -0.809 60.422 61.300 -0.115 0.000 1.053 244 I CB 2.096 40.024 38.000 -0.120 0.000 1.241 244 I HN 0.539 nan 8.210 nan 0.000 0.421 245 L N 5.546 126.785 121.223 0.026 0.000 2.316 245 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 245 L C -0.223 176.715 176.870 0.113 0.000 1.006 245 L CA 0.233 55.142 54.840 0.115 0.000 0.836 245 L CB 1.567 43.753 42.059 0.211 0.000 1.221 245 L HN 0.629 nan 8.230 nan 0.000 0.418 246 S N 3.295 119.031 115.700 0.061 0.000 2.616 246 S HA 0.686 5.156 4.470 -0.000 0.000 0.277 246 S C 1.211 175.856 174.600 0.076 0.000 1.234 246 S CA 0.019 58.205 58.200 -0.025 0.000 1.028 246 S CB 1.570 64.748 63.200 -0.038 0.000 0.988 246 S HN 0.893 nan 8.310 nan 0.000 0.522 247 A N 2.345 125.129 122.820 -0.059 0.000 2.167 247 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 247 A C 0.945 178.532 177.584 0.006 0.000 1.151 247 A CA 1.014 53.027 52.037 -0.041 0.000 0.735 247 A CB -0.614 18.299 19.000 -0.145 0.000 0.802 247 A HN 1.106 nan 8.150 nan 0.000 0.467 248 T N -4.846 109.749 114.554 0.069 0.000 2.982 248 T HA 0.402 4.752 4.350 -0.000 0.000 0.321 248 T C -0.430 174.307 174.700 0.061 0.000 1.229 248 T CA -0.339 61.800 62.100 0.065 0.000 1.044 248 T CB 1.387 70.263 68.868 0.013 0.000 1.184 248 T HN -0.045 nan 8.240 nan 0.000 0.477 249 D N 1.250 121.681 120.400 0.052 0.000 2.133 249 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 249 D C 1.664 177.986 176.300 0.037 0.000 0.997 249 D CA 1.825 55.848 54.000 0.038 0.000 0.840 249 D CB -0.059 40.758 40.800 0.028 0.000 0.947 249 D HN 0.891 nan 8.370 nan 0.000 0.452 250 E N -0.118 120.110 120.200 0.046 0.000 2.070 250 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 250 E C 2.118 178.780 176.600 0.103 0.000 1.004 250 E CA 1.061 57.514 56.400 0.088 0.000 0.805 250 E CB -0.033 29.722 29.700 0.091 0.000 0.744 250 E HN 0.222 nan 8.360 nan 0.000 0.451 251 M N 0.036 119.667 119.600 0.052 0.000 2.159 251 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 251 M C 2.495 178.763 176.300 -0.054 0.000 1.063 251 M CA 1.257 56.548 55.300 -0.014 0.000 1.110 251 M CB -0.345 32.227 32.600 -0.046 0.000 1.374 251 M HN 0.240 nan 8.290 nan 0.000 0.411 252 A N 0.956 123.761 122.820 -0.025 0.000 1.884 252 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 252 A C 1.982 179.518 177.584 -0.080 0.000 1.197 252 A CA 1.833 53.845 52.037 -0.041 0.000 0.637 252 A CB -0.964 18.032 19.000 -0.007 0.000 0.827 252 A HN 0.371 nan 8.150 nan 0.000 0.450 253 L N -0.086 121.100 121.223 -0.062 0.000 2.042 253 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 253 L C 2.797 179.481 176.870 -0.309 0.000 1.076 253 L CA 1.966 56.701 54.840 -0.175 0.000 0.749 253 L CB -1.327 40.711 42.059 -0.035 0.000 0.893 253 L HN 0.434 nan 8.230 nan 0.000 0.432 254 G N -0.603 107.989 108.800 -0.347 0.000 2.440 254 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 254 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 254 G C 1.681 176.383 174.900 -0.329 0.000 1.154 254 G CA 1.053 45.737 45.100 -0.693 0.000 0.767 254 G HN 0.387 nan 8.290 nan 0.000 0.552 255 I N 0.680 121.123 120.570 -0.212 0.000 2.133 255 I HA -0.132 4.038 4.170 -0.000 0.000 0.238 255 I C 2.639 178.706 176.117 -0.084 0.000 1.074 255 I CA 0.529 61.750 61.300 -0.131 0.000 1.342 255 I CB -0.286 37.650 38.000 -0.108 0.000 1.053 255 I HN 0.046 nan 8.210 nan 0.000 0.404 256 I N 0.884 121.406 120.570 -0.080 0.000 2.068 256 I HA -0.380 3.790 4.170 -0.000 0.000 0.238 256 I C 2.603 178.781 176.117 0.101 0.000 1.046 256 I CA 2.210 63.509 61.300 -0.003 0.000 1.306 256 I CB -1.774 36.224 38.000 -0.003 0.000 1.023 256 I HN 0.385 nan 8.210 nan 0.000 0.399 257 H N 0.484 119.555 119.070 0.002 0.000 2.290 257 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 257 H C 2.261 177.574 175.328 -0.025 0.000 1.087 257 H CA 1.059 57.114 56.048 0.013 0.000 1.291 257 H CB -0.062 29.745 29.762 0.075 0.000 1.369 257 H HN 0.407 nan 8.280 nan 0.000 0.492 258 A N 1.314 124.167 122.820 0.054 0.000 1.958 258 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 258 A C 2.543 180.130 177.584 0.005 0.000 1.178 258 A CA 1.761 53.795 52.037 -0.006 0.000 0.642 258 A CB -0.895 18.065 19.000 -0.067 0.000 0.816 258 A HN 0.515 nan 8.150 nan 0.000 0.453 259 A N -0.951 121.875 122.820 0.010 0.000 1.872 259 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 259 A C 2.091 179.686 177.584 0.019 0.000 1.187 259 A CA 1.400 53.440 52.037 0.005 0.000 0.614 259 A CB -0.587 18.413 19.000 -0.001 0.000 0.826 259 A HN 0.623 nan 8.150 nan 0.000 0.442 260 Q N -0.102 119.723 119.800 0.043 0.000 2.135 260 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 260 Q C 1.165 177.174 176.000 0.016 0.000 0.981 260 Q CA 1.487 57.310 55.803 0.034 0.000 0.856 260 Q CB -0.288 28.480 28.738 0.050 0.000 0.902 260 Q HN 0.574 nan 8.270 nan 0.000 0.425 261 D N 0.408 120.819 120.400 0.019 0.000 2.310 261 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 261 D C 1.188 177.491 176.300 0.004 0.000 0.965 261 D CA 0.918 54.922 54.000 0.008 0.000 0.879 261 D CB 0.042 40.849 40.800 0.013 0.000 0.921 261 D HN 0.356 nan 8.370 nan 0.000 0.510 262 Q N -0.703 119.100 119.800 0.004 0.000 2.320 262 Q HA 0.239 4.579 4.340 -0.000 0.000 0.201 262 Q C 1.182 177.182 176.000 -0.000 0.000 0.910 262 Q CA 0.338 56.141 55.803 -0.001 0.000 0.946 262 Q CB 1.031 29.766 28.738 -0.005 0.000 1.062 262 Q HN 0.296 nan 8.270 nan 0.000 0.503 263 G N 1.165 109.966 108.800 0.002 0.000 2.527 263 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 263 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 263 G C 0.311 175.213 174.900 0.003 0.000 1.177 263 G CA 0.014 45.115 45.100 0.002 0.000 0.695 263 G HN 0.333 nan 8.290 nan 0.000 0.517 264 L N 1.617 122.841 121.223 0.002 0.000 2.529 264 L HA 0.528 4.868 4.340 -0.000 0.000 0.287 264 L C 0.667 177.542 176.870 0.009 0.000 1.241 264 L CA 0.359 55.201 54.840 0.004 0.000 0.857 264 L CB 0.442 42.500 42.059 -0.001 0.000 1.113 264 L HN 0.666 nan 8.230 nan 0.000 0.504 265 S N 2.513 118.219 115.700 0.011 0.000 2.502 265 S HA 0.682 5.152 4.470 -0.000 0.000 0.304 265 S C -0.394 174.218 174.600 0.019 0.000 1.097 265 S CA -0.990 57.220 58.200 0.016 0.000 1.045 265 S CB 1.715 64.924 63.200 0.014 0.000 1.019 265 S HN 0.425 nan 8.310 nan 0.000 0.481 266 I N 4.169 124.754 120.570 0.025 0.000 2.474 266 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 266 I C -1.306 174.827 176.117 0.026 0.000 1.048 266 I CA -2.416 58.899 61.300 0.025 0.000 1.383 266 I CB 0.666 38.683 38.000 0.029 0.000 1.412 266 I HN 0.583 nan 8.210 nan 0.000 0.531 267 P HA 0.045 nan 4.420 nan 0.000 0.261 267 P C 0.775 178.093 177.300 0.031 0.000 1.268 267 P CA 0.273 63.390 63.100 0.030 0.000 0.833 267 P CB 0.650 32.370 31.700 0.034 0.000 1.231 268 E N 1.750 121.964 120.200 0.023 0.000 2.119 268 E HA -0.236 4.114 4.350 -0.000 0.000 0.221 268 E C 1.278 177.892 176.600 0.022 0.000 1.062 268 E CA 1.996 58.408 56.400 0.020 0.000 0.894 268 E CB -1.030 28.679 29.700 0.014 0.000 0.785 268 E HN 0.439 nan 8.360 nan 0.000 0.472 269 D N -0.555 119.857 120.400 0.020 0.000 2.149 269 D HA 0.042 4.682 4.640 -0.000 0.000 0.206 269 D C 0.224 176.540 176.300 0.027 0.000 0.967 269 D CA 0.544 54.555 54.000 0.018 0.000 0.848 269 D CB 0.179 40.984 40.800 0.008 0.000 0.998 269 D HN -0.025 nan 8.370 nan 0.000 0.474 270 L N 0.151 121.387 121.223 0.021 0.000 2.333 270 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 270 L C -1.120 175.763 176.870 0.021 0.000 1.014 270 L CA -0.826 54.022 54.840 0.014 0.000 0.820 270 L CB 2.045 44.089 42.059 -0.026 0.000 1.352 270 L HN -0.257 nan 8.230 nan 0.000 0.421 271 D N 1.105 121.504 120.400 -0.002 0.000 2.308 271 D HA 0.655 5.295 4.640 -0.000 0.000 0.242 271 D C -0.991 175.272 176.300 -0.063 0.000 1.059 271 D CA 0.063 54.061 54.000 -0.004 0.000 0.830 271 D CB 1.469 42.307 40.800 0.063 0.000 1.161 271 D HN 0.129 nan 8.370 nan 0.000 0.494 272 I N 2.784 123.338 120.570 -0.027 0.000 2.509 272 I HA 0.438 4.608 4.170 -0.000 0.000 0.293 272 I C -0.688 175.425 176.117 -0.006 0.000 1.020 272 I CA -0.580 60.702 61.300 -0.029 0.000 1.088 272 I CB 1.718 39.703 38.000 -0.026 0.000 1.267 272 I HN 0.180 nan 8.210 nan 0.000 0.430 273 I N 4.479 125.052 120.570 0.006 0.000 2.499 273 I HA 0.643 4.813 4.170 -0.000 0.000 0.288 273 I C 0.488 176.642 176.117 0.062 0.000 1.048 273 I CA -0.056 61.264 61.300 0.032 0.000 1.062 273 I CB 1.805 39.833 38.000 0.047 0.000 1.238 273 I HN 0.643 nan 8.210 nan 0.000 0.426 274 G N 4.003 112.838 108.800 0.057 0.000 2.531 274 G HA2 0.650 4.610 3.960 -0.000 0.000 0.313 274 G HA3 0.650 4.610 3.960 -0.000 0.000 0.313 274 G C -1.623 173.365 174.900 0.147 0.000 1.238 274 G CA -0.274 44.881 45.100 0.092 0.000 0.994 274 G HN 0.308 nan 8.290 nan 0.000 0.493 275 F N -0.319 119.639 119.950 0.013 0.000 2.547 275 F HA 0.495 5.021 4.527 -0.000 0.000 0.316 275 F C 0.120 175.893 175.800 -0.045 0.000 1.121 275 F CA -0.644 57.367 58.000 0.019 0.000 0.911 275 F CB 2.149 41.180 39.000 0.052 0.000 1.179 275 F HN 0.568 nan 8.300 nan 0.000 0.443 276 D N 1.848 122.257 120.400 0.015 0.000 1.616 276 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 276 D C -0.021 176.280 176.300 0.001 0.000 0.929 276 D CA 1.185 55.199 54.000 0.022 0.000 1.134 276 D CB -0.937 39.817 40.800 -0.077 0.000 1.434 276 D HN 0.655 nan 8.370 nan 0.000 0.733 277 N N 0.634 119.326 118.700 -0.014 0.000 2.708 277 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 277 N C -0.750 174.779 175.510 0.033 0.000 1.046 277 N CA 1.578 54.628 53.050 -0.001 0.000 0.715 277 N CB -1.011 37.466 38.487 -0.017 0.000 0.895 277 N HN 0.566 nan 8.380 nan 0.000 0.545 278 T N -2.549 112.030 114.554 0.040 0.000 2.918 278 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 278 T C 1.423 176.146 174.700 0.038 0.000 1.001 278 T CA -0.588 61.547 62.100 0.057 0.000 1.041 278 T CB 1.355 70.262 68.868 0.065 0.000 1.028 278 T HN 0.304 nan 8.240 nan 0.000 0.511 279 R N 0.036 120.559 120.500 0.038 0.000 2.226 279 R HA -0.065 4.275 4.340 -0.000 0.000 0.246 279 R C 2.080 178.393 176.300 0.022 0.000 1.161 279 R CA 1.024 57.139 56.100 0.026 0.000 0.997 279 R CB -0.812 29.503 30.300 0.025 0.000 0.870 279 R HN 0.611 nan 8.270 nan 0.000 0.465 280 L N 0.215 121.453 121.223 0.025 0.000 2.131 280 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 280 L C 2.010 178.891 176.870 0.019 0.000 1.092 280 L CA 1.407 56.258 54.840 0.019 0.000 0.759 280 L CB -0.256 41.815 42.059 0.020 0.000 0.903 280 L HN 0.292 nan 8.230 nan 0.000 0.435 281 S N -1.507 114.205 115.700 0.019 0.000 2.603 281 S HA 0.000 4.470 4.470 -0.000 0.000 0.220 281 S C 1.320 175.930 174.600 0.016 0.000 0.967 281 S CA 0.167 58.377 58.200 0.016 0.000 0.920 281 S CB 0.204 63.412 63.200 0.013 0.000 0.773 281 S HN 0.235 nan 8.310 nan 0.000 0.529 282 L N -0.036 121.197 121.223 0.017 0.000 2.781 282 L HA 0.553 4.893 4.340 -0.000 0.000 0.245 282 L C 0.882 177.764 176.870 0.020 0.000 1.118 282 L CA 0.776 55.626 54.840 0.016 0.000 0.918 282 L CB -0.121 41.945 42.059 0.012 0.000 1.246 282 L HN 0.344 nan 8.230 nan 0.000 0.526 283 M N -0.400 119.214 119.600 0.024 0.000 3.076 283 M HA 0.349 4.829 4.480 -0.000 0.000 0.296 283 M C -0.976 175.352 176.300 0.047 0.000 1.185 283 M CA 0.006 55.323 55.300 0.029 0.000 0.932 283 M CB 0.737 33.350 32.600 0.022 0.000 1.288 283 M HN -0.252 nan 8.290 nan 0.000 0.536 284 V N -0.399 119.547 119.914 0.053 0.000 3.007 284 V HA 0.564 4.684 4.120 -0.000 0.000 0.311 284 V C -0.825 175.318 176.094 0.081 0.000 1.120 284 V CA -0.890 61.462 62.300 0.086 0.000 0.980 284 V CB 2.920 34.781 31.823 0.063 0.000 1.033 284 V HN 0.344 nan 8.190 nan 0.000 0.429 285 R N 3.847 124.415 120.500 0.114 0.000 2.451 285 R HA 0.591 4.931 4.340 -0.000 0.000 0.307 285 R C -2.721 173.635 176.300 0.093 0.000 0.965 285 R CA -1.580 54.568 56.100 0.080 0.000 0.865 285 R CB 1.942 32.278 30.300 0.059 0.000 1.174 285 R HN 0.554 nan 8.270 nan 0.000 0.455 286 P HA 0.067 nan 4.420 nan 0.000 0.277 286 P C -0.964 176.361 177.300 0.042 0.000 1.240 286 P CA -0.407 62.721 63.100 0.046 0.000 0.798 286 P CB 0.897 32.618 31.700 0.036 0.000 0.979 287 Q N 0.931 120.751 119.800 0.032 0.000 2.269 287 Q HA 0.005 4.345 4.340 -0.000 0.000 0.300 287 Q C 0.136 176.149 176.000 0.022 0.000 1.070 287 Q CA -0.105 55.714 55.803 0.026 0.000 0.957 287 Q CB 0.003 28.753 28.738 0.019 0.000 1.131 287 Q HN 0.354 nan 8.270 nan 0.000 0.377 288 L N 2.658 123.893 121.223 0.019 0.000 2.410 288 L HA 0.068 4.408 4.340 -0.000 0.000 0.273 288 L C -0.432 176.444 176.870 0.009 0.000 1.152 288 L CA 0.611 55.459 54.840 0.013 0.000 0.855 288 L CB 1.108 43.173 42.059 0.010 0.000 1.129 288 L HN 0.455 nan 8.230 nan 0.000 0.463 289 S N 3.276 118.981 115.700 0.009 0.000 2.545 289 S HA 0.683 5.153 4.470 -0.000 0.000 0.275 289 S C -0.156 174.444 174.600 0.001 0.000 1.299 289 S CA -0.509 57.693 58.200 0.004 0.000 1.048 289 S CB 0.818 64.023 63.200 0.009 0.000 0.938 289 S HN 0.825 nan 8.310 nan 0.000 0.496 290 T N 1.320 115.865 114.554 -0.016 0.000 2.883 290 T HA 0.347 4.697 4.350 -0.000 0.000 0.301 290 T C -0.653 173.993 174.700 -0.092 0.000 1.158 290 T CA -0.620 61.458 62.100 -0.036 0.000 1.007 290 T CB 1.267 70.114 68.868 -0.035 0.000 1.186 290 T HN 0.287 nan 8.240 nan 0.000 0.499 291 V N 2.726 122.526 119.914 -0.191 0.000 2.405 291 V HA 0.175 4.295 4.120 -0.000 0.000 0.264 291 V C 0.500 176.380 176.094 -0.358 0.000 1.048 291 V CA -0.403 61.701 62.300 -0.327 0.000 0.966 291 V CB 0.608 32.015 31.823 -0.693 0.000 1.015 291 V HN 0.712 nan 8.190 nan 0.000 0.477 292 V N 5.594 125.395 119.914 -0.188 0.000 2.872 292 V HA 0.166 4.286 4.120 -0.000 0.000 0.307 292 V C 0.227 176.261 176.094 -0.100 0.000 1.072 292 V CA 0.184 62.414 62.300 -0.116 0.000 1.148 292 V CB 1.083 32.869 31.823 -0.062 0.000 0.954 292 V HN 0.980 nan 8.190 nan 0.000 0.490 293 Q N 5.622 125.406 119.800 -0.026 0.000 2.296 293 Q HA 0.300 4.640 4.340 -0.000 0.000 0.254 293 Q C -2.648 173.414 176.000 0.104 0.000 0.936 293 Q CA -1.551 54.283 55.803 0.051 0.000 0.834 293 Q CB 2.764 31.567 28.738 0.108 0.000 1.340 293 Q HN 0.556 nan 8.270 nan 0.000 0.428 294 P HA 0.002 nan 4.420 nan 0.000 0.235 294 P C 0.434 177.820 177.300 0.144 0.000 1.720 294 P CA 0.134 63.298 63.100 0.107 0.000 1.003 294 P CB 0.084 31.835 31.700 0.085 0.000 1.968 295 T N -0.201 114.462 114.554 0.181 0.000 2.592 295 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 295 T C 1.403 176.161 174.700 0.096 0.000 1.060 295 T CA 1.812 64.009 62.100 0.161 0.000 1.167 295 T CB -1.248 67.737 68.868 0.196 0.000 0.863 295 T HN 0.306 nan 8.240 nan 0.000 0.431 296 Y N 1.982 122.278 120.300 -0.007 0.000 2.165 296 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 296 Y C 2.127 178.022 175.900 -0.008 0.000 1.155 296 Y CA 1.744 59.832 58.100 -0.019 0.000 1.164 296 Y CB -0.367 38.090 38.460 -0.005 0.000 0.978 296 Y HN 0.196 nan 8.280 nan 0.000 0.513 297 D N 0.502 121.088 120.400 0.309 0.000 2.123 297 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 297 D C 2.156 178.493 176.300 0.062 0.000 0.992 297 D CA 2.001 56.118 54.000 0.194 0.000 0.833 297 D CB -0.311 40.577 40.800 0.146 0.000 0.954 297 D HN 0.464 nan 8.370 nan 0.000 0.455 298 I N 0.540 121.139 120.570 0.048 0.000 2.127 298 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 298 I C 2.550 178.641 176.117 -0.044 0.000 1.075 298 I CA 1.480 62.791 61.300 0.017 0.000 1.334 298 I CB -0.691 37.336 38.000 0.045 0.000 1.040 298 I HN 0.075 nan 8.210 nan 0.000 0.405 299 G N 0.395 109.132 108.800 -0.104 0.000 2.418 299 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 299 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 299 G C 1.832 176.615 174.900 -0.195 0.000 1.158 299 G CA 0.875 45.874 45.100 -0.168 0.000 0.771 299 G HN 0.507 nan 8.290 nan 0.000 0.545 300 A N -0.115 122.559 122.820 -0.244 0.000 1.929 300 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 300 A C 2.573 180.106 177.584 -0.085 0.000 1.176 300 A CA 1.575 53.493 52.037 -0.198 0.000 0.628 300 A CB -0.433 18.449 19.000 -0.197 0.000 0.816 300 A HN 0.233 nan 8.150 nan 0.000 0.444 301 V N -0.126 119.761 119.914 -0.046 0.000 2.358 301 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 301 V C 3.060 179.121 176.094 -0.054 0.000 1.047 301 V CA 1.760 64.045 62.300 -0.026 0.000 1.035 301 V CB -1.138 30.686 31.823 0.001 0.000 0.658 301 V HN 0.597 nan 8.190 nan 0.000 0.452 302 A N -0.177 122.607 122.820 -0.060 0.000 1.883 302 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 302 A C 2.180 179.698 177.584 -0.109 0.000 1.186 302 A CA 2.638 54.634 52.037 -0.069 0.000 0.624 302 A CB -0.588 18.376 19.000 -0.059 0.000 0.822 302 A HN 0.497 nan 8.150 nan 0.000 0.444 303 M N -0.698 118.823 119.600 -0.132 0.000 2.229 303 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 303 M C 1.919 178.085 176.300 -0.223 0.000 1.063 303 M CA 1.967 57.163 55.300 -0.173 0.000 1.114 303 M CB -0.368 32.138 32.600 -0.157 0.000 1.387 303 M HN 0.357 nan 8.290 nan 0.000 0.420 304 R N 0.212 120.598 120.500 -0.189 0.000 2.075 304 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 304 R C 1.900 178.067 176.300 -0.221 0.000 1.126 304 R CA 1.631 57.580 56.100 -0.251 0.000 0.963 304 R CB -1.261 28.964 30.300 -0.125 0.000 0.858 304 R HN 0.472 nan 8.270 nan 0.000 0.435 305 L N 0.272 121.412 121.223 -0.137 0.000 2.046 305 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 305 L C 1.961 178.756 176.870 -0.125 0.000 1.077 305 L CA 1.680 56.462 54.840 -0.096 0.000 0.747 305 L CB -1.048 40.982 42.059 -0.049 0.000 0.896 305 L HN 0.367 nan 8.230 nan 0.000 0.432 306 L N -0.251 120.875 121.223 -0.163 0.000 2.042 306 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 306 L C 2.660 179.394 176.870 -0.225 0.000 1.076 306 L CA 2.633 57.359 54.840 -0.191 0.000 0.749 306 L CB -1.181 40.743 42.059 -0.225 0.000 0.893 306 L HN 0.653 nan 8.230 nan 0.000 0.432 307 T N -3.429 110.946 114.554 -0.298 0.000 2.759 307 T HA -0.269 4.081 4.350 -0.000 0.000 0.269 307 T C 1.978 176.585 174.700 -0.155 0.000 1.042 307 T CA 1.726 63.649 62.100 -0.294 0.000 1.140 307 T CB -0.485 68.080 68.868 -0.505 0.000 0.864 307 T HN 0.344 nan 8.240 nan 0.000 0.455 308 K N 0.116 120.430 120.400 -0.144 0.000 2.148 308 K HA 0.127 4.447 4.320 -0.000 0.000 0.204 308 K C 1.967 178.548 176.600 -0.032 0.000 1.050 308 K CA 0.768 57.019 56.287 -0.060 0.000 0.942 308 K CB -0.191 32.283 32.500 -0.042 0.000 0.724 308 K HN 0.209 nan 8.250 nan 0.000 0.446 309 L N 0.273 121.462 121.223 -0.056 0.000 2.179 309 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 309 L C 1.990 178.833 176.870 -0.046 0.000 1.096 309 L CA 1.478 56.290 54.840 -0.047 0.000 0.779 309 L CB -0.309 41.700 42.059 -0.083 0.000 0.922 309 L HN 0.193 nan 8.230 nan 0.000 0.443 310 M N -1.111 118.453 119.600 -0.060 0.000 2.200 310 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 310 M C 1.580 177.894 176.300 0.025 0.000 1.066 310 M CA 1.168 56.452 55.300 -0.027 0.000 1.127 310 M CB -0.423 32.150 32.600 -0.044 0.000 1.379 310 M HN 0.204 nan 8.290 nan 0.000 0.420 311 N N 1.102 119.824 118.700 0.036 0.000 2.571 311 N HA -0.117 4.623 4.740 -0.000 0.000 0.189 311 N C 0.356 175.887 175.510 0.035 0.000 1.154 311 N CA 0.707 53.790 53.050 0.055 0.000 0.907 311 N CB -0.060 38.468 38.487 0.069 0.000 0.977 311 N HN 0.071 nan 8.380 nan 0.000 0.449 312 K N -0.035 120.378 120.400 0.021 0.000 3.209 312 K HA -0.239 4.080 4.320 -0.000 0.000 0.289 312 K C -1.273 175.342 176.600 0.025 0.000 1.191 312 K CA 1.193 57.491 56.287 0.018 0.000 0.851 312 K CB -1.796 30.716 32.500 0.019 0.000 1.242 312 K HN 0.687 nan 8.250 nan 0.000 0.480 313 E N 1.065 121.281 120.200 0.027 0.000 2.283 313 E HA 0.330 4.680 4.350 -0.000 0.000 0.278 313 E C -2.092 174.528 176.600 0.034 0.000 1.027 313 E CA -2.135 54.283 56.400 0.030 0.000 0.843 313 E CB 0.538 30.257 29.700 0.031 0.000 1.062 313 E HN 0.083 nan 8.360 nan 0.000 0.401 314 P HA -0.068 nan 4.420 nan 0.000 0.264 314 P C -0.645 176.671 177.300 0.027 0.000 1.183 314 P CA 0.067 63.187 63.100 0.032 0.000 0.763 314 P CB 0.650 32.361 31.700 0.018 0.000 0.807 315 V N 2.801 122.734 119.914 0.031 0.000 2.760 315 V HA 0.279 4.399 4.120 -0.000 0.000 0.309 315 V C 0.290 176.304 176.094 -0.134 0.000 1.077 315 V CA -0.810 61.487 62.300 -0.004 0.000 0.910 315 V CB 2.019 33.888 31.823 0.077 0.000 1.008 315 V HN 0.600 nan 8.190 nan 0.000 0.424 316 E N 2.854 122.984 120.200 -0.117 0.000 2.343 316 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 316 E C -0.422 176.060 176.600 -0.196 0.000 1.047 316 E CA -0.309 55.999 56.400 -0.153 0.000 0.874 316 E CB 0.669 30.322 29.700 -0.079 0.000 1.033 316 E HN 0.756 nan 8.360 nan 0.000 0.409 317 E N 2.621 122.691 120.200 -0.217 0.000 1.820 317 E HA -0.250 4.099 4.350 -0.000 0.000 0.296 317 E C 0.135 176.662 176.600 -0.121 0.000 1.702 317 E CA 0.107 56.412 56.400 -0.158 0.000 1.076 317 E CB -0.304 29.356 29.700 -0.066 0.000 0.745 317 E HN 0.547 nan 8.360 nan 0.000 0.333 318 H N 0.987 120.056 119.070 -0.002 0.000 2.545 318 H HA -0.015 4.541 4.556 -0.000 0.000 0.282 318 H C 0.843 176.170 175.328 -0.002 0.000 1.020 318 H CA 0.762 56.806 56.048 -0.006 0.000 1.243 318 H CB 0.339 30.097 29.762 -0.006 0.000 1.377 318 H HN 0.312 nan 8.280 nan 0.000 0.581 319 I N 2.178 122.809 120.570 0.102 0.000 2.330 319 I HA 0.117 4.287 4.170 -0.000 0.000 0.286 319 I C 0.163 176.304 176.117 0.039 0.000 1.025 319 I CA -0.369 60.972 61.300 0.068 0.000 1.197 319 I CB 1.165 39.201 38.000 0.061 0.000 1.358 319 I HN -0.266 nan 8.210 nan 0.000 0.467 320 V N 6.170 126.106 119.914 0.036 0.000 2.713 320 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 320 V C 0.146 176.251 176.094 0.018 0.000 1.052 320 V CA -0.684 61.629 62.300 0.022 0.000 0.967 320 V CB 2.427 34.261 31.823 0.019 0.000 1.019 320 V HN 0.721 nan 8.190 nan 0.000 0.459 321 E N 2.876 123.082 120.200 0.011 0.000 2.265 321 E HA 0.487 4.837 4.350 -0.000 0.000 0.262 321 E C -1.601 175.004 176.600 0.008 0.000 0.889 321 E CA -0.568 55.832 56.400 0.001 0.000 0.789 321 E CB 1.425 31.122 29.700 -0.005 0.000 1.221 321 E HN 0.598 nan 8.360 nan 0.000 0.414 322 L N 5.542 126.769 121.223 0.007 0.000 2.375 322 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 322 L C -1.807 175.088 176.870 0.041 0.000 1.107 322 L CA -1.975 52.880 54.840 0.024 0.000 0.806 322 L CB 0.790 42.868 42.059 0.030 0.000 1.146 322 L HN 0.491 nan 8.230 nan 0.000 0.447 323 P HA 0.067 nan 4.420 nan 0.000 0.269 323 P C -1.409 175.965 177.300 0.124 0.000 1.215 323 P CA 0.136 63.289 63.100 0.090 0.000 0.780 323 P CB 0.624 32.347 31.700 0.039 0.000 0.898 324 H N 1.411 120.462 119.070 -0.032 0.000 2.821 324 H HA 0.697 5.253 4.556 -0.000 0.000 0.373 324 H C -0.411 174.891 175.328 -0.043 0.000 1.165 324 H CA -0.964 55.055 56.048 -0.048 0.000 1.154 324 H CB 2.185 31.906 29.762 -0.070 0.000 1.765 324 H HN 0.616 nan 8.280 nan 0.000 0.549 325 R N 1.770 122.145 120.500 -0.207 0.000 2.962 325 R HA 0.757 5.097 4.340 -0.000 0.000 0.256 325 R C -1.274 174.939 176.300 -0.145 0.000 1.199 325 R CA -0.982 54.976 56.100 -0.236 0.000 1.012 325 R CB 1.340 31.557 30.300 -0.138 0.000 1.289 325 R HN 0.463 nan 8.270 nan 0.000 0.462 326 I N -0.208 120.297 120.570 -0.109 0.000 2.689 326 I HA 0.365 4.535 4.170 -0.000 0.000 0.299 326 I C -1.130 174.955 176.117 -0.053 0.000 1.059 326 I CA -0.934 60.322 61.300 -0.075 0.000 1.055 326 I CB 2.412 40.382 38.000 -0.050 0.000 1.243 326 I HN 0.690 nan 8.210 nan 0.000 0.425 327 E N 5.059 125.233 120.200 -0.043 0.000 2.331 327 E HA 0.468 4.818 4.350 -0.000 0.000 0.243 327 E C -1.620 174.970 176.600 -0.017 0.000 0.925 327 E CA -0.472 55.911 56.400 -0.028 0.000 0.760 327 E CB 0.901 30.585 29.700 -0.027 0.000 1.254 327 E HN 0.329 nan 8.360 nan 0.000 0.419 328 L N 3.680 124.897 121.223 -0.010 0.000 2.371 328 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 328 L C 1.160 178.032 176.870 0.002 0.000 1.124 328 L CA 0.204 55.044 54.840 -0.000 0.000 0.816 328 L CB 0.754 42.816 42.059 0.006 0.000 1.129 328 L HN 0.556 nan 8.230 nan 0.000 0.448 329 R N 1.543 122.047 120.500 0.007 0.000 2.841 329 R HA 0.428 4.768 4.340 -0.000 0.000 0.098 329 R C 0.446 176.754 176.300 0.013 0.000 0.781 329 R CA -0.857 55.248 56.100 0.008 0.000 0.587 329 R CB 0.120 30.425 30.300 0.009 0.000 0.551 329 R HN 0.254 nan 8.270 nan 0.000 0.341 330 K N 1.367 121.776 120.400 0.016 0.000 2.393 330 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 330 K C 1.477 178.090 176.600 0.022 0.000 1.026 330 K CA 0.632 56.930 56.287 0.019 0.000 1.064 330 K CB 0.394 32.907 32.500 0.020 0.000 0.833 330 K HN 0.429 nan 8.250 nan 0.000 0.521 331 S N 0.581 116.294 115.700 0.021 0.000 2.650 331 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 331 S C 0.568 175.183 174.600 0.025 0.000 0.960 331 S CA -0.215 57.998 58.200 0.021 0.000 0.925 331 S CB -0.555 62.655 63.200 0.016 0.000 0.775 331 S HN 0.236 nan 8.310 nan 0.000 0.525 332 T N -1.090 113.482 114.554 0.031 0.000 3.071 332 T HA 0.484 4.834 4.350 -0.000 0.000 0.311 332 T C -0.647 174.078 174.700 0.043 0.000 1.042 332 T CA -1.068 61.060 62.100 0.046 0.000 1.028 332 T CB 1.522 70.419 68.868 0.048 0.000 1.068 332 T HN 0.189 nan 8.240 nan 0.000 0.451 333 K N 0.000 120.431 120.400 0.051 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.306 56.287 0.033 0.000 0.838 333 K CB 0.000 32.517 32.500 0.028 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543