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 1dxi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSFQPTPEDR FTFGLWTVGW QGRDPFGDAT RPALDPVETV QRLAELGAYG DATA SEQUENCE VTFHDDDLIP FGSSDTERES HIKRFRQALD ATGMTVPMAT TNLFTHPVFK DATA SEQUENCE DGGFTANDRD VRRYALRKTI GNIDLAAELG AKTYVAWGGR EGAESGGAKD DATA SEQUENCE VRDALDRMKE AFDLLGEYVT AQGYDLRFAI EPKPNEPRGD ILLPTVGHAL DATA SEQUENCE AFIERLERPE LYGVNPEVGH EQMAGLNFPH GIAQALWAGK LFHIDLNGQS DATA SEQUENCE GIKYDQDLRF GAGDLRAAFW LVDLLETAGY EGPRHFDFKP PRTEDFDGVW DATA SEQUENCE ASAAGCMRNY LILKDRAAAF RADPEVQEAL RAARLDQLAQ PTAADGLDAL DATA SEQUENCE LADRAAFEDF DVDAAAARGM AFEHLDQLAM DHLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.397 55.300 0.162 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 S N 1.035 116.738 115.700 0.005 0.000 2.593 2 S HA 0.507 4.979 4.470 0.004 0.000 0.178 2 S C -0.678 173.905 174.600 -0.028 0.000 1.114 2 S CA -0.505 57.719 58.200 0.041 0.000 1.199 2 S CB 0.023 63.240 63.200 0.029 0.000 1.564 2 S HN 0.244 nan 8.310 nan 0.000 0.407 3 F N 2.354 122.344 119.950 0.066 0.000 2.500 3 F HA 0.032 4.561 4.527 0.004 0.000 0.409 3 F C 1.030 176.896 175.800 0.111 0.000 0.982 3 F CA 0.468 58.525 58.000 0.094 0.000 1.163 3 F CB 0.205 39.266 39.000 0.101 0.000 0.942 3 F HN 0.227 nan 8.300 nan 0.000 0.535 4 Q N 5.749 125.667 119.800 0.196 0.000 2.381 4 Q HA 0.395 4.737 4.340 0.004 0.000 0.263 4 Q C -2.536 173.596 176.000 0.220 0.000 1.030 4 Q CA -2.454 53.453 55.803 0.174 0.000 0.772 4 Q CB 1.270 30.064 28.738 0.093 0.000 1.232 4 Q HN 0.144 nan 8.270 nan 0.000 0.476 5 P HA 0.032 nan 4.420 nan 0.000 0.262 5 P C -0.934 176.485 177.300 0.199 0.000 1.199 5 P CA 0.109 63.428 63.100 0.365 0.000 0.763 5 P CB 0.481 32.474 31.700 0.488 0.000 0.790 6 T N 0.994 115.611 114.554 0.105 0.000 2.791 6 T HA 0.399 4.752 4.350 0.004 0.000 0.288 6 T C -2.574 172.134 174.700 0.012 0.000 0.999 6 T CA -3.033 59.101 62.100 0.057 0.000 0.952 6 T CB 0.982 69.869 68.868 0.031 0.000 0.938 6 T HN 0.047 nan 8.240 nan 0.000 0.444 7 P HA -0.007 nan 4.420 nan 0.000 0.131 7 P C 0.193 177.513 177.300 0.033 0.000 1.013 7 P CA 0.840 63.999 63.100 0.099 0.000 1.080 7 P CB -0.861 30.915 31.700 0.126 0.000 1.587 8 E N -0.661 119.464 120.200 -0.125 0.000 2.323 8 E HA -0.025 4.327 4.350 0.004 0.000 0.137 8 E C -0.529 175.872 176.600 -0.333 0.000 0.839 8 E CA -0.129 56.151 56.400 -0.200 0.000 1.352 8 E CB -0.872 28.768 29.700 -0.100 0.000 1.443 8 E HN 0.021 nan 8.360 nan 0.000 0.585 9 D N 1.225 121.322 120.400 -0.504 0.000 2.349 9 D HA 0.197 4.840 4.640 0.004 0.000 0.214 9 D C -0.193 175.447 176.300 -1.100 0.000 1.063 9 D CA -0.268 53.249 54.000 -0.803 0.000 0.847 9 D CB 0.172 40.403 40.800 -0.949 0.000 0.933 9 D HN 0.079 nan 8.370 nan 0.000 0.513 10 R N 0.135 120.141 120.500 -0.824 0.000 3.264 10 R HA -0.173 4.169 4.340 0.004 0.000 0.251 10 R C -1.014 175.032 176.300 -0.424 0.000 0.971 10 R CA 0.162 55.822 56.100 -0.733 0.000 0.658 10 R CB -2.024 27.822 30.300 -0.756 0.000 1.095 10 R HN 0.106 nan 8.270 nan 0.000 0.443 11 F N 0.102 119.948 119.950 -0.173 0.000 2.445 11 F HA 0.318 4.847 4.527 0.003 0.000 0.359 11 F C 1.401 177.161 175.800 -0.067 0.000 1.101 11 F CA -0.490 57.398 58.000 -0.187 0.000 1.177 11 F CB 1.032 40.032 39.000 0.001 0.000 1.110 11 F HN 0.105 nan 8.300 nan 0.000 0.522 12 T N 0.591 115.124 114.554 -0.035 0.000 2.906 12 T HA 0.812 5.165 4.350 0.004 0.000 0.295 12 T C -1.122 173.571 174.700 -0.012 0.000 1.061 12 T CA -0.775 61.408 62.100 0.140 0.000 1.000 12 T CB 1.493 70.530 68.868 0.282 0.000 1.103 12 T HN 0.142 nan 8.240 nan 0.000 0.486 13 F N 0.369 120.491 119.950 0.287 0.000 2.556 13 F HA 0.646 5.175 4.527 0.003 0.000 0.314 13 F C 0.966 176.806 175.800 0.066 0.000 1.106 13 F CA -0.871 57.229 58.000 0.166 0.000 0.911 13 F CB 2.082 41.181 39.000 0.165 0.000 1.190 13 F HN 1.013 nan 8.300 nan 0.000 0.448 14 G N 2.581 111.359 108.800 -0.037 0.000 2.343 14 G HA2 0.205 4.168 3.960 0.004 0.000 0.254 14 G HA3 0.205 4.168 3.960 0.004 0.000 0.254 14 G C 0.817 175.365 174.900 -0.586 0.000 1.277 14 G CA -0.287 44.329 45.100 -0.805 0.000 0.909 14 G HN 0.795 nan 8.290 nan 0.000 0.502 15 L N 2.412 123.603 121.223 -0.053 0.000 2.197 15 L HA -0.107 4.236 4.340 0.004 0.000 0.215 15 L C 2.410 179.388 176.870 0.180 0.000 1.095 15 L CA 1.921 56.866 54.840 0.175 0.000 0.764 15 L CB -0.428 41.837 42.059 0.343 0.000 0.897 15 L HN 0.923 nan 8.230 nan 0.000 0.436 16 W N -1.782 119.691 121.300 0.289 0.000 2.800 16 W HA 0.097 4.760 4.660 0.005 0.000 0.249 16 W C 2.097 178.724 176.519 0.180 0.000 1.294 16 W CA 0.778 58.277 57.345 0.258 0.000 1.402 16 W CB -1.814 27.847 29.460 0.335 0.000 1.126 16 W HN 0.170 nan 8.180 nan 0.000 0.652 17 T N 0.512 114.876 114.554 -0.316 0.000 2.559 17 T HA -0.269 4.083 4.350 0.004 0.000 0.251 17 T C 1.859 176.397 174.700 -0.269 0.000 1.122 17 T CA 2.608 64.504 62.100 -0.339 0.000 1.231 17 T CB -1.308 67.383 68.868 -0.294 0.000 0.881 17 T HN 0.341 nan 8.240 nan 0.000 0.397 18 V N 0.225 119.989 119.914 -0.251 0.000 2.759 18 V HA 0.225 4.347 4.120 0.004 0.000 0.256 18 V C 2.693 178.680 176.094 -0.178 0.000 1.080 18 V CA 1.455 63.552 62.300 -0.338 0.000 1.101 18 V CB -1.804 29.769 31.823 -0.417 0.000 0.698 18 V HN 0.684 nan 8.190 nan 0.000 0.477 19 G N -1.052 107.744 108.800 -0.007 0.000 2.650 19 G HA2 -0.186 3.777 3.960 0.004 0.000 0.214 19 G HA3 -0.186 3.777 3.960 0.004 0.000 0.214 19 G C 0.403 175.390 174.900 0.145 0.000 1.136 19 G CA -0.188 44.971 45.100 0.098 0.000 0.789 19 G HN 0.691 nan 8.290 nan 0.000 0.536 20 W N 2.170 123.443 121.300 -0.046 0.000 2.591 20 W HA 0.266 4.929 4.660 0.004 0.000 0.330 20 W C 1.248 177.747 176.519 -0.033 0.000 1.435 20 W CA -0.326 57.008 57.345 -0.019 0.000 1.350 20 W CB 0.420 29.852 29.460 -0.046 0.000 1.434 20 W HN 0.186 nan 8.180 nan 0.000 0.553 21 Q N 4.142 123.661 119.800 -0.468 0.000 2.437 21 Q HA 0.034 4.376 4.340 0.004 0.000 0.210 21 Q C 1.844 177.360 176.000 -0.807 0.000 0.972 21 Q CA 1.142 56.656 55.803 -0.481 0.000 0.903 21 Q CB 0.007 28.577 28.738 -0.280 0.000 0.967 21 Q HN 0.958 nan 8.270 nan 0.000 0.486 22 G N 0.739 108.488 108.800 -1.752 0.000 2.159 22 G HA2 -0.256 3.706 3.960 0.004 0.000 0.227 22 G HA3 -0.256 3.706 3.960 0.004 0.000 0.227 22 G C -0.020 174.383 174.900 -0.829 0.000 0.986 22 G CA -0.435 43.650 45.100 -1.692 0.000 0.651 22 G HN 0.175 nan 8.290 nan 0.000 0.523 23 R N 1.267 121.408 120.500 -0.599 0.000 2.449 23 R HA 0.428 4.770 4.340 0.004 0.000 0.296 23 R C -0.148 176.190 176.300 0.063 0.000 1.047 23 R CA 0.973 56.966 56.100 -0.179 0.000 1.018 23 R CB 0.338 30.561 30.300 -0.127 0.000 0.962 23 R HN 0.562 nan 8.270 nan 0.000 0.428 24 D N 3.795 124.241 120.400 0.075 0.000 2.559 24 D HA 0.290 4.932 4.640 0.004 0.000 0.250 24 D C -1.963 174.331 176.300 -0.010 0.000 1.135 24 D CA -1.718 52.361 54.000 0.132 0.000 0.955 24 D CB 0.931 41.865 40.800 0.224 0.000 1.442 24 D HN 0.126 nan 8.370 nan 0.000 0.471 25 P HA -0.250 nan 4.420 nan 0.000 0.224 25 P C 0.925 177.818 177.300 -0.678 0.000 1.130 25 P CA 1.909 64.687 63.100 -0.538 0.000 0.976 25 P CB -0.173 31.033 31.700 -0.824 0.000 0.781 26 F N -1.290 118.647 119.950 -0.021 0.000 2.695 26 F HA 0.468 4.998 4.527 0.004 0.000 0.303 26 F C 1.645 177.434 175.800 -0.017 0.000 1.091 26 F CA 0.176 58.163 58.000 -0.021 0.000 1.300 26 F CB 0.120 39.102 39.000 -0.030 0.000 1.071 26 F HN 0.008 nan 8.300 nan 0.000 0.578 27 G N -1.061 107.798 108.800 0.098 0.000 2.684 27 G HA2 0.355 4.318 3.960 0.004 0.000 0.290 27 G HA3 0.355 4.318 3.960 0.004 0.000 0.290 27 G C -1.766 173.131 174.900 -0.004 0.000 1.425 27 G CA -0.757 44.374 45.100 0.052 0.000 0.822 27 G HN -0.238 nan 8.290 nan 0.000 0.482 28 D N 0.508 120.894 120.400 -0.023 0.000 2.372 28 D HA 0.452 5.095 4.640 0.004 0.000 0.243 28 D C 0.988 177.228 176.300 -0.101 0.000 1.121 28 D CA 0.420 54.388 54.000 -0.053 0.000 0.898 28 D CB 1.474 42.250 40.800 -0.041 0.000 1.202 28 D HN 0.624 nan 8.370 nan 0.000 0.428 29 A N 1.322 124.062 122.820 -0.132 0.000 2.580 29 A HA 0.104 4.427 4.320 0.004 0.000 0.244 29 A C 1.248 178.731 177.584 -0.169 0.000 1.045 29 A CA 0.347 52.257 52.037 -0.211 0.000 0.761 29 A CB -0.212 18.677 19.000 -0.185 0.000 0.962 29 A HN 0.593 nan 8.150 nan 0.000 0.512 30 T N 0.359 114.786 114.554 -0.212 0.000 3.144 30 T HA 0.384 4.737 4.350 0.004 0.000 0.249 30 T C 0.585 175.216 174.700 -0.115 0.000 1.089 30 T CA 0.089 62.110 62.100 -0.132 0.000 0.989 30 T CB -0.200 68.605 68.868 -0.106 0.000 0.992 30 T HN 0.721 nan 8.240 nan 0.000 0.540 31 R N 0.577 120.992 120.500 -0.142 0.000 2.733 31 R HA 0.506 4.848 4.340 0.004 0.000 0.272 31 R C -3.192 173.068 176.300 -0.068 0.000 1.029 31 R CA -2.000 54.052 56.100 -0.080 0.000 0.888 31 R CB 1.604 31.851 30.300 -0.089 0.000 1.251 31 R HN 0.038 nan 8.270 nan 0.000 0.464 32 P HA 0.282 nan 4.420 nan 0.000 0.281 32 P C -1.100 176.214 177.300 0.024 0.000 1.264 32 P CA -0.522 62.580 63.100 0.003 0.000 0.824 32 P CB 0.860 32.570 31.700 0.018 0.000 1.092 33 A N 1.094 123.931 122.820 0.028 0.000 2.425 33 A HA 0.364 4.686 4.320 0.004 0.000 0.242 33 A C -0.243 177.400 177.584 0.098 0.000 1.077 33 A CA 0.032 52.101 52.037 0.054 0.000 0.781 33 A CB -0.569 18.459 19.000 0.047 0.000 1.020 33 A HN 0.525 nan 8.150 nan 0.000 0.494 34 L N 0.730 122.030 121.223 0.129 0.000 2.334 34 L HA 0.481 4.823 4.340 0.004 0.000 0.272 34 L C -0.215 176.744 176.870 0.147 0.000 1.020 34 L CA -0.250 54.704 54.840 0.189 0.000 0.812 34 L CB 1.762 43.959 42.059 0.230 0.000 1.264 34 L HN 0.827 nan 8.230 nan 0.000 0.439 35 D N 3.253 123.740 120.400 0.145 0.000 2.249 35 D HA 0.344 4.987 4.640 0.004 0.000 0.246 35 D C -1.996 174.383 176.300 0.130 0.000 1.114 35 D CA -1.834 52.231 54.000 0.109 0.000 0.854 35 D CB 1.823 42.678 40.800 0.092 0.000 1.132 35 D HN 0.264 nan 8.370 nan 0.000 0.461 36 P HA -0.189 nan 4.420 nan 0.000 0.219 36 P C 1.290 178.721 177.300 0.218 0.000 1.144 36 P CA 0.512 63.699 63.100 0.145 0.000 0.806 36 P CB 0.284 31.992 31.700 0.012 0.000 0.771 37 V N -0.603 119.415 119.914 0.172 0.000 2.379 37 V HA -0.219 3.903 4.120 0.004 0.000 0.245 37 V C 2.229 178.400 176.094 0.128 0.000 1.044 37 V CA 1.890 64.284 62.300 0.157 0.000 1.036 37 V CB -0.873 31.028 31.823 0.130 0.000 0.664 37 V HN 0.072 nan 8.190 nan 0.000 0.453 38 E N -0.131 120.147 120.200 0.131 0.000 2.058 38 E HA -0.188 4.165 4.350 0.004 0.000 0.194 38 E C 2.253 178.940 176.600 0.146 0.000 0.997 38 E CA 2.040 58.518 56.400 0.130 0.000 0.801 38 E CB -0.595 29.196 29.700 0.152 0.000 0.746 38 E HN 0.570 nan 8.360 nan 0.000 0.450 39 T N 0.382 115.063 114.554 0.212 0.000 2.607 39 T HA -0.204 4.149 4.350 0.004 0.000 0.267 39 T C 2.013 176.822 174.700 0.182 0.000 1.049 39 T CA 1.774 64.034 62.100 0.266 0.000 1.162 39 T CB -0.588 68.445 68.868 0.274 0.000 0.863 39 T HN -0.025 nan 8.240 nan 0.000 0.424 40 V N 1.279 121.298 119.914 0.174 0.000 2.278 40 V HA -0.290 3.832 4.120 0.004 0.000 0.251 40 V C 2.632 178.755 176.094 0.050 0.000 1.062 40 V CA 2.021 64.394 62.300 0.122 0.000 1.038 40 V CB -0.835 31.055 31.823 0.112 0.000 0.646 40 V HN 0.415 nan 8.190 nan 0.000 0.447 41 Q N -0.247 119.569 119.800 0.027 0.000 2.014 41 Q HA -0.194 4.149 4.340 0.004 0.000 0.207 41 Q C 2.479 178.437 176.000 -0.070 0.000 0.993 41 Q CA 1.874 57.666 55.803 -0.020 0.000 0.850 41 Q CB -0.192 28.534 28.738 -0.020 0.000 0.916 41 Q HN 0.524 nan 8.270 nan 0.000 0.417 42 R N -0.128 120.285 120.500 -0.145 0.000 2.237 42 R HA -0.055 4.287 4.340 0.004 0.000 0.219 42 R C 2.071 178.256 176.300 -0.192 0.000 1.080 42 R CA 0.771 56.665 56.100 -0.343 0.000 0.995 42 R CB -0.188 29.600 30.300 -0.853 0.000 0.875 42 R HN 0.356 nan 8.270 nan 0.000 0.462 43 L N -0.024 121.197 121.223 -0.003 0.000 2.249 43 L HA 0.074 4.417 4.340 0.004 0.000 0.207 43 L C 2.621 179.562 176.870 0.118 0.000 1.090 43 L CA 0.585 55.486 54.840 0.102 0.000 0.802 43 L CB -0.550 41.633 42.059 0.205 0.000 0.947 43 L HN 0.089 nan 8.230 nan 0.000 0.453 44 A N 0.481 123.343 122.820 0.071 0.000 1.903 44 A HA -0.317 4.006 4.320 0.004 0.000 0.219 44 A C 2.176 179.788 177.584 0.046 0.000 1.191 44 A CA 2.377 54.447 52.037 0.055 0.000 0.638 44 A CB -0.550 18.458 19.000 0.013 0.000 0.823 44 A HN 0.429 nan 8.150 nan 0.000 0.451 45 E N -0.800 119.402 120.200 0.003 0.000 2.107 45 E HA 0.026 4.379 4.350 0.004 0.000 0.191 45 E C 0.397 177.005 176.600 0.013 0.000 0.982 45 E CA 0.078 56.469 56.400 -0.015 0.000 0.809 45 E CB -0.151 29.504 29.700 -0.075 0.000 0.756 45 E HN 0.628 nan 8.360 nan 0.000 0.459 46 L N -0.226 121.014 121.223 0.028 0.000 2.466 46 L HA 0.195 4.537 4.340 0.004 0.000 0.257 46 L C 1.211 178.176 176.870 0.160 0.000 1.189 46 L CA -0.085 54.812 54.840 0.094 0.000 0.813 46 L CB 0.641 42.759 42.059 0.098 0.000 1.118 46 L HN 0.115 nan 8.230 nan 0.000 0.471 47 G N 1.197 110.120 108.800 0.204 0.000 3.356 47 G HA2 0.288 4.251 3.960 0.004 0.000 0.239 47 G HA3 0.288 4.251 3.960 0.004 0.000 0.239 47 G C 0.569 175.637 174.900 0.279 0.000 1.252 47 G CA 0.130 45.355 45.100 0.210 0.000 1.611 47 G HN 0.714 nan 8.290 nan 0.000 0.580 48 A N -0.137 122.875 122.820 0.320 0.000 2.346 48 A HA 0.449 4.772 4.320 0.004 0.000 0.255 48 A C 0.691 178.465 177.584 0.316 0.000 1.113 48 A CA 0.105 52.390 52.037 0.413 0.000 0.798 48 A CB 0.456 19.794 19.000 0.564 0.000 1.073 48 A HN 0.690 nan 8.150 nan 0.000 0.502 49 Y N -1.208 119.192 120.300 0.168 0.000 2.589 49 Y HA 0.489 5.042 4.550 0.004 0.000 0.271 49 Y C 0.696 176.647 175.900 0.084 0.000 1.107 49 Y CA 0.711 58.856 58.100 0.075 0.000 1.273 49 Y CB 0.323 38.784 38.460 0.002 0.000 1.266 49 Y HN 0.964 nan 8.280 nan 0.000 0.504 50 G N 0.352 109.239 108.800 0.146 0.000 2.506 50 G HA2 0.466 4.428 3.960 0.004 0.000 0.292 50 G HA3 0.466 4.428 3.960 0.004 0.000 0.292 50 G C -1.972 173.064 174.900 0.228 0.000 1.425 50 G CA -0.221 44.902 45.100 0.039 0.000 0.788 50 G HN 0.523 nan 8.290 nan 0.000 0.490 51 V N -1.805 118.244 119.914 0.225 0.000 2.881 51 V HA 0.984 5.106 4.120 0.004 0.000 0.316 51 V C 0.246 176.544 176.094 0.339 0.000 1.070 51 V CA -0.016 62.477 62.300 0.321 0.000 0.976 51 V CB 1.356 33.401 31.823 0.369 0.000 1.038 51 V HN 1.574 nan 8.190 nan 0.000 0.446 52 T N 0.236 114.994 114.554 0.340 0.000 2.901 52 T HA 0.913 5.265 4.350 0.004 0.000 0.293 52 T C -0.954 174.025 174.700 0.465 0.000 1.084 52 T CA -0.529 61.748 62.100 0.295 0.000 1.008 52 T CB 1.996 70.892 68.868 0.047 0.000 1.170 52 T HN 1.981 nan 8.240 nan 0.000 0.509 53 F N -1.235 118.868 119.950 0.256 0.000 2.678 53 F HA 0.721 5.250 4.527 0.004 0.000 0.308 53 F C -1.227 174.683 175.800 0.183 0.000 1.118 53 F CA -1.307 56.886 58.000 0.322 0.000 0.959 53 F CB 0.516 39.604 39.000 0.147 0.000 1.305 53 F HN 0.779 nan 8.300 nan 0.000 0.443 54 H N 1.502 120.674 119.070 0.169 0.000 2.488 54 H HA 0.247 4.806 4.556 0.004 0.000 0.347 54 H C 0.483 175.843 175.328 0.054 0.000 1.174 54 H CA 0.575 56.575 56.048 -0.079 0.000 1.307 54 H CB 0.978 30.715 29.762 -0.042 0.000 1.517 54 H HN 0.700 nan 8.280 nan 0.000 0.554 55 D N 0.971 121.459 120.400 0.145 0.000 2.137 55 D HA -0.241 4.401 4.640 0.004 0.000 0.189 55 D C 0.921 177.381 176.300 0.268 0.000 0.998 55 D CA 1.752 55.915 54.000 0.271 0.000 0.839 55 D CB -0.625 40.273 40.800 0.164 0.000 0.962 55 D HN 0.574 nan 8.370 nan 0.000 0.446 56 D N 0.525 121.037 120.400 0.186 0.000 2.265 56 D HA -0.117 4.525 4.640 0.004 0.000 0.208 56 D C 1.533 177.931 176.300 0.164 0.000 0.977 56 D CA 1.073 55.167 54.000 0.157 0.000 0.871 56 D CB -0.253 40.626 40.800 0.132 0.000 0.925 56 D HN 0.356 nan 8.370 nan 0.000 0.485 57 D N -0.065 120.486 120.400 0.252 0.000 2.117 57 D HA -0.091 4.551 4.640 0.004 0.000 0.198 57 D C 2.143 178.499 176.300 0.092 0.000 0.982 57 D CA 0.419 54.572 54.000 0.255 0.000 0.828 57 D CB 0.021 41.087 40.800 0.443 0.000 0.967 57 D HN 0.253 nan 8.370 nan 0.000 0.464 58 L N 0.302 121.555 121.223 0.050 0.000 2.004 58 L HA 0.005 4.348 4.340 0.004 0.000 0.205 58 L C 0.529 177.272 176.870 -0.212 0.000 1.089 58 L CA 0.687 55.388 54.840 -0.231 0.000 0.756 58 L CB 0.019 41.844 42.059 -0.390 0.000 0.900 58 L HN -0.127 nan 8.230 nan 0.000 0.440 59 I N 1.822 122.370 120.570 -0.036 0.000 2.276 59 I HA 0.157 4.330 4.170 0.004 0.000 0.290 59 I C -2.098 174.085 176.117 0.111 0.000 1.109 59 I CA -1.914 59.428 61.300 0.070 0.000 1.229 59 I CB 0.340 38.423 38.000 0.138 0.000 1.452 59 I HN 0.064 nan 8.210 nan 0.000 0.497 60 P HA -0.144 nan 4.420 nan 0.000 0.261 60 P C 1.054 178.479 177.300 0.207 0.000 1.165 60 P CA 0.231 63.423 63.100 0.153 0.000 0.759 60 P CB 0.616 32.406 31.700 0.150 0.000 0.772 61 F N 3.813 123.792 119.950 0.049 0.000 2.064 61 F HA -0.240 4.290 4.527 0.004 0.000 0.292 61 F C 1.771 177.615 175.800 0.074 0.000 1.107 61 F CA 2.705 60.736 58.000 0.051 0.000 1.243 61 F CB -1.061 37.928 39.000 -0.019 0.000 0.949 61 F HN 0.452 nan 8.300 nan 0.000 0.506 62 G N -0.086 108.908 108.800 0.324 0.000 2.254 62 G HA2 0.176 4.138 3.960 0.004 0.000 0.253 62 G HA3 0.176 4.138 3.960 0.004 0.000 0.253 62 G C 0.121 175.099 174.900 0.129 0.000 1.246 62 G CA 0.229 45.452 45.100 0.206 0.000 0.946 62 G HN 0.311 nan 8.290 nan 0.000 0.474 63 S N 1.349 117.101 115.700 0.086 0.000 2.489 63 S HA 0.229 4.701 4.470 0.004 0.000 0.237 63 S C 1.052 175.680 174.600 0.046 0.000 1.220 63 S CA -0.652 57.583 58.200 0.057 0.000 1.231 63 S CB -0.493 62.721 63.200 0.023 0.000 0.900 63 S HN 0.692 nan 8.310 nan 0.000 0.492 64 S N 2.264 117.988 115.700 0.040 0.000 2.560 64 S HA 0.013 4.485 4.470 0.004 0.000 0.323 64 S C 0.762 175.368 174.600 0.009 0.000 1.191 64 S CA -0.511 57.702 58.200 0.021 0.000 1.231 64 S CB 0.154 63.360 63.200 0.010 0.000 1.224 64 S HN 0.467 nan 8.310 nan 0.000 0.545 65 D N 2.661 123.072 120.400 0.019 0.000 2.360 65 D HA -0.242 4.401 4.640 0.004 0.000 0.192 65 D C 1.969 178.272 176.300 0.006 0.000 1.025 65 D CA 2.161 56.173 54.000 0.021 0.000 0.903 65 D CB -0.763 40.053 40.800 0.026 0.000 0.900 65 D HN 0.669 nan 8.370 nan 0.000 0.452 66 T N -0.031 114.521 114.554 -0.003 0.000 2.595 66 T HA -0.221 4.131 4.350 0.004 0.000 0.264 66 T C 1.676 176.346 174.700 -0.051 0.000 1.058 66 T CA 2.040 64.130 62.100 -0.017 0.000 1.166 66 T CB -0.184 68.674 68.868 -0.017 0.000 0.863 66 T HN 0.296 nan 8.240 nan 0.000 0.415 67 E N 1.041 121.196 120.200 -0.076 0.000 2.012 67 E HA -0.243 4.110 4.350 0.004 0.000 0.197 67 E C 2.522 178.976 176.600 -0.244 0.000 1.007 67 E CA 1.616 57.905 56.400 -0.184 0.000 0.816 67 E CB -0.464 29.142 29.700 -0.156 0.000 0.762 67 E HN 0.642 nan 8.360 nan 0.000 0.451 68 R N 1.283 121.730 120.500 -0.088 0.000 2.134 68 R HA -0.252 4.090 4.340 0.004 0.000 0.248 68 R C 2.232 178.555 176.300 0.038 0.000 1.143 68 R CA 1.998 58.114 56.100 0.027 0.000 0.957 68 R CB -0.274 30.065 30.300 0.066 0.000 0.867 68 R HN 0.044 nan 8.270 nan 0.000 0.441 69 E N 1.104 121.311 120.200 0.011 0.000 2.150 69 E HA -0.095 4.257 4.350 0.004 0.000 0.193 69 E C 1.016 177.636 176.600 0.033 0.000 0.985 69 E CA 1.421 57.841 56.400 0.034 0.000 0.814 69 E CB -0.066 29.653 29.700 0.031 0.000 0.752 69 E HN 0.518 nan 8.360 nan 0.000 0.466 70 S N 0.065 115.754 115.700 -0.019 0.000 2.767 70 S HA 0.107 4.579 4.470 0.004 0.000 0.253 70 S C 0.724 175.336 174.600 0.021 0.000 1.082 70 S CA -0.344 57.849 58.200 -0.013 0.000 1.148 70 S CB -0.087 63.080 63.200 -0.055 0.000 0.808 70 S HN 0.142 nan 8.310 nan 0.000 0.466 71 H N 0.885 119.977 119.070 0.038 0.000 2.027 71 H HA 0.397 4.956 4.556 0.004 0.000 0.209 71 H C 1.731 177.087 175.328 0.047 0.000 0.903 71 H CA 0.673 56.739 56.048 0.030 0.000 1.078 71 H CB -0.537 29.229 29.762 0.007 0.000 1.248 71 H HN 0.324 nan 8.280 nan 0.000 0.432 72 I N 1.924 122.608 120.570 0.190 0.000 2.185 72 I HA -0.361 3.811 4.170 0.004 0.000 0.246 72 I C 2.379 178.594 176.117 0.165 0.000 1.088 72 I CA 2.199 63.590 61.300 0.151 0.000 1.347 72 I CB -0.235 37.834 38.000 0.114 0.000 1.041 72 I HN 0.238 nan 8.210 nan 0.000 0.415 73 K N 1.246 121.720 120.400 0.124 0.000 2.001 73 K HA -0.162 4.160 4.320 0.004 0.000 0.208 73 K C 2.197 178.858 176.600 0.101 0.000 1.048 73 K CA 1.171 57.512 56.287 0.090 0.000 0.932 73 K CB -0.671 31.865 32.500 0.060 0.000 0.715 73 K HN 0.069 nan 8.250 nan 0.000 0.437 74 R N -0.357 120.218 120.500 0.125 0.000 2.112 74 R HA -0.189 4.153 4.340 0.004 0.000 0.242 74 R C 2.129 178.524 176.300 0.158 0.000 1.137 74 R CA 2.012 58.190 56.100 0.129 0.000 0.944 74 R CB -0.595 29.797 30.300 0.153 0.000 0.857 74 R HN 0.343 nan 8.270 nan 0.000 0.435 75 F N 1.364 121.316 119.950 0.003 0.000 2.000 75 F HA -0.266 4.264 4.527 0.004 0.000 0.296 75 F C 2.492 178.272 175.800 -0.033 0.000 1.159 75 F CA 1.996 59.974 58.000 -0.037 0.000 1.183 75 F CB -0.852 38.088 39.000 -0.101 0.000 0.959 75 F HN -0.072 nan 8.300 nan 0.000 0.490 76 R N -0.040 120.443 120.500 -0.028 0.000 2.244 76 R HA -0.243 4.100 4.340 0.004 0.000 0.252 76 R C 2.302 178.531 176.300 -0.119 0.000 1.177 76 R CA 1.579 57.592 56.100 -0.145 0.000 1.004 76 R CB -0.367 29.922 30.300 -0.018 0.000 0.873 76 R HN 0.499 nan 8.270 nan 0.000 0.469 77 Q N -0.903 118.863 119.800 -0.057 0.000 2.245 77 Q HA -0.044 4.298 4.340 0.004 0.000 0.201 77 Q C 1.714 177.675 176.000 -0.065 0.000 0.955 77 Q CA 1.271 57.049 55.803 -0.041 0.000 0.870 77 Q CB 0.255 28.991 28.738 -0.002 0.000 0.945 77 Q HN 0.437 nan 8.270 nan 0.000 0.461 78 A N 0.474 123.236 122.820 -0.096 0.000 1.874 78 A HA -0.065 4.258 4.320 0.004 0.000 0.214 78 A C 2.142 179.634 177.584 -0.154 0.000 1.189 78 A CA 0.533 52.507 52.037 -0.105 0.000 0.615 78 A CB -0.606 18.344 19.000 -0.083 0.000 0.830 78 A HN 0.327 nan 8.150 nan 0.000 0.443 79 L N 0.239 121.304 121.223 -0.263 0.000 2.013 79 L HA -0.279 4.064 4.340 0.004 0.000 0.212 79 L C 2.161 178.932 176.870 -0.165 0.000 1.073 79 L CA 2.154 56.833 54.840 -0.268 0.000 0.753 79 L CB -0.980 40.855 42.059 -0.372 0.000 0.890 79 L HN 0.541 nan 8.230 nan 0.000 0.432 80 D N -0.227 120.093 120.400 -0.133 0.000 2.213 80 D HA -0.028 4.615 4.640 0.004 0.000 0.205 80 D C 2.090 178.348 176.300 -0.069 0.000 0.961 80 D CA 0.845 54.792 54.000 -0.089 0.000 0.853 80 D CB -0.217 40.540 40.800 -0.071 0.000 0.967 80 D HN 0.233 nan 8.370 nan 0.000 0.496 81 A N 0.816 123.596 122.820 -0.067 0.000 1.892 81 A HA -0.192 4.131 4.320 0.004 0.000 0.218 81 A C 2.352 179.909 177.584 -0.045 0.000 1.188 81 A CA 2.839 54.848 52.037 -0.047 0.000 0.631 81 A CB -1.216 17.758 19.000 -0.043 0.000 0.822 81 A HN 0.427 nan 8.150 nan 0.000 0.447 82 T N -5.565 108.954 114.554 -0.058 0.000 3.015 82 T HA 0.425 4.778 4.350 0.004 0.000 0.250 82 T C 1.427 176.094 174.700 -0.056 0.000 1.057 82 T CA 1.095 63.165 62.100 -0.049 0.000 1.066 82 T CB 0.331 69.170 68.868 -0.048 0.000 0.959 82 T HN 1.824 nan 8.240 nan 0.000 0.488 83 G N 1.501 110.254 108.800 -0.078 0.000 2.141 83 G HA2 -0.189 3.774 3.960 0.004 0.000 0.242 83 G HA3 -0.189 3.774 3.960 0.004 0.000 0.242 83 G C -0.047 174.777 174.900 -0.126 0.000 0.982 83 G CA 0.093 45.142 45.100 -0.086 0.000 0.662 83 G HN 0.434 nan 8.290 nan 0.000 0.527 84 M N 1.646 121.162 119.600 -0.139 0.000 2.250 84 M HA 0.525 5.008 4.480 0.004 0.000 0.344 84 M C 1.098 177.252 176.300 -0.243 0.000 1.150 84 M CA -0.539 54.653 55.300 -0.180 0.000 1.147 84 M CB 0.683 33.209 32.600 -0.124 0.000 1.498 84 M HN 0.557 nan 8.290 nan 0.000 0.461 85 T N -0.284 114.066 114.554 -0.339 0.000 2.943 85 T HA 0.733 5.086 4.350 0.004 0.000 0.284 85 T C -0.502 174.111 174.700 -0.145 0.000 1.015 85 T CA -0.861 61.056 62.100 -0.306 0.000 1.042 85 T CB 1.057 69.622 68.868 -0.506 0.000 1.055 85 T HN 0.360 nan 8.240 nan 0.000 0.500 86 V N 4.198 124.091 119.914 -0.036 0.000 2.257 86 V HA 0.310 4.432 4.120 0.004 0.000 0.269 86 V C -1.807 174.354 176.094 0.112 0.000 1.040 86 V CA -1.651 60.724 62.300 0.124 0.000 0.813 86 V CB 0.478 32.453 31.823 0.255 0.000 1.065 86 V HN 0.744 nan 8.190 nan 0.000 0.457 87 P HA 0.013 nan 4.420 nan 0.000 0.218 87 P C 0.419 177.739 177.300 0.034 0.000 1.152 87 P CA 0.986 64.145 63.100 0.098 0.000 0.826 87 P CB 0.435 32.245 31.700 0.184 0.000 0.790 88 M N -0.649 118.949 119.600 -0.005 0.000 2.501 88 M HA 0.671 5.154 4.480 0.004 0.000 0.293 88 M C -1.958 174.238 176.300 -0.173 0.000 1.192 88 M CA -1.011 54.194 55.300 -0.158 0.000 0.886 88 M CB 2.442 34.813 32.600 -0.381 0.000 1.710 88 M HN -0.140 nan 8.290 nan 0.000 0.457 89 A N 2.002 124.624 122.820 -0.330 0.000 2.572 89 A HA 0.836 5.158 4.320 0.004 0.000 0.295 89 A C -1.112 175.918 177.584 -0.924 0.000 1.072 89 A CA -0.455 51.229 52.037 -0.588 0.000 0.691 89 A CB 2.008 20.761 19.000 -0.411 0.000 1.291 89 A HN 0.835 nan 8.150 nan 0.000 0.404 90 T N -0.431 113.589 114.554 -0.890 0.000 2.778 90 T HA 0.748 5.100 4.350 0.004 0.000 0.293 90 T C -0.790 173.703 174.700 -0.346 0.000 1.144 90 T CA 0.100 61.697 62.100 -0.837 0.000 1.010 90 T CB 1.549 70.085 68.868 -0.555 0.000 1.325 90 T HN 0.965 nan 8.240 nan 0.000 0.515 91 T N 2.863 117.388 114.554 -0.048 0.000 2.859 91 T HA 0.459 4.812 4.350 0.004 0.000 0.281 91 T C -0.183 174.538 174.700 0.034 0.000 1.005 91 T CA -0.839 61.309 62.100 0.080 0.000 1.025 91 T CB 0.881 69.824 68.868 0.124 0.000 0.977 91 T HN 0.535 nan 8.240 nan 0.000 0.458 92 N N 2.639 121.278 118.700 -0.102 0.000 2.408 92 N HA 0.213 4.955 4.740 0.004 0.000 0.257 92 N C -0.624 174.469 175.510 -0.695 0.000 1.064 92 N CA -0.260 52.455 53.050 -0.559 0.000 0.952 92 N CB 0.400 38.611 38.487 -0.460 0.000 1.093 92 N HN 0.605 nan 8.380 nan 0.000 0.490 93 L N 4.698 125.320 121.223 -1.001 0.000 3.291 93 L HA 0.267 4.609 4.340 0.004 0.000 0.307 93 L C -0.431 176.025 176.870 -0.689 0.000 1.303 93 L CA -0.172 54.002 54.840 -1.110 0.000 0.949 93 L CB -0.088 41.332 42.059 -1.065 0.000 1.375 93 L HN 0.502 nan 8.230 nan 0.000 0.596 94 F N -4.417 115.451 119.950 -0.137 0.000 3.031 94 F HA 0.248 4.777 4.527 0.004 0.000 0.365 94 F C 1.250 177.092 175.800 0.070 0.000 1.128 94 F CA -0.036 57.942 58.000 -0.037 0.000 1.068 94 F CB -0.363 38.550 39.000 -0.145 0.000 1.280 94 F HN -0.133 nan 8.300 nan 0.000 0.529 95 T N -1.823 112.760 114.554 0.048 0.000 2.969 95 T HA 0.179 4.532 4.350 0.004 0.000 0.250 95 T C 0.046 174.803 174.700 0.096 0.000 1.021 95 T CA 0.399 62.564 62.100 0.108 0.000 1.003 95 T CB -0.365 68.531 68.868 0.046 0.000 1.040 95 T HN 0.220 nan 8.240 nan 0.000 0.492 96 H N 2.239 121.340 119.070 0.053 0.000 2.580 96 H HA 0.372 4.931 4.556 0.004 0.000 0.322 96 H C -1.815 173.473 175.328 -0.066 0.000 1.082 96 H CA -2.274 53.726 56.048 -0.080 0.000 1.383 96 H CB 1.791 31.475 29.762 -0.130 0.000 1.450 96 H HN 0.024 nan 8.280 nan 0.000 0.505 97 P HA -0.271 nan 4.420 nan 0.000 0.220 97 P C 1.563 178.756 177.300 -0.177 0.000 1.155 97 P CA 2.073 65.150 63.100 -0.038 0.000 0.880 97 P CB 0.162 31.831 31.700 -0.051 0.000 0.790 98 V N -2.393 117.253 119.914 -0.447 0.000 2.311 98 V HA -0.279 3.843 4.120 0.004 0.000 0.256 98 V C 1.878 177.704 176.094 -0.448 0.000 1.077 98 V CA 2.039 63.972 62.300 -0.612 0.000 1.067 98 V CB -1.881 29.281 31.823 -1.101 0.000 0.659 98 V HN 0.005 nan 8.190 nan 0.000 0.451 99 F N 0.283 120.227 119.950 -0.010 0.000 2.811 99 F HA 0.208 4.738 4.527 0.004 0.000 0.301 99 F C 2.016 177.806 175.800 -0.017 0.000 1.151 99 F CA -0.341 57.659 58.000 0.001 0.000 1.412 99 F CB -0.926 38.085 39.000 0.017 0.000 1.113 99 F HN 0.076 nan 8.300 nan 0.000 0.579 100 K N 0.087 120.532 120.400 0.075 0.000 2.117 100 K HA -0.265 4.058 4.320 0.004 0.000 0.215 100 K C 0.426 177.045 176.600 0.032 0.000 1.053 100 K CA 2.082 58.391 56.287 0.035 0.000 0.935 100 K CB -0.254 32.238 32.500 -0.013 0.000 0.719 100 K HN 0.194 nan 8.250 nan 0.000 0.460 101 D N -0.773 119.645 120.400 0.031 0.000 2.505 101 D HA 0.247 4.890 4.640 0.004 0.000 0.250 101 D C 0.121 176.453 176.300 0.053 0.000 1.164 101 D CA 0.184 54.195 54.000 0.019 0.000 0.870 101 D CB 1.024 41.825 40.800 0.003 0.000 1.160 101 D HN 0.278 nan 8.370 nan 0.000 0.549 102 G N 2.557 111.376 108.800 0.032 0.000 2.464 102 G HA2 0.033 3.996 3.960 0.004 0.000 1.024 102 G HA3 0.033 3.996 3.960 0.004 0.000 1.024 102 G C 0.685 175.667 174.900 0.136 0.000 1.383 102 G CA 0.370 45.480 45.100 0.017 0.000 0.866 102 G HN 0.792 nan 8.290 nan 0.000 0.502 103 G N -2.307 106.483 108.800 -0.016 0.000 2.474 103 G HA2 0.391 4.353 3.960 0.004 0.000 0.205 103 G HA3 0.391 4.353 3.960 0.004 0.000 0.205 103 G C 1.313 176.244 174.900 0.052 0.000 1.934 103 G CA 0.813 45.909 45.100 -0.006 0.000 0.713 103 G HN 0.426 nan 8.290 nan 0.000 0.773 104 F N 2.435 122.333 119.950 -0.086 0.000 2.192 104 F HA 0.006 4.536 4.527 0.004 0.000 0.301 104 F C 2.350 178.107 175.800 -0.071 0.000 1.079 104 F CA 1.315 59.239 58.000 -0.127 0.000 1.303 104 F CB -1.060 37.782 39.000 -0.262 0.000 1.024 104 F HN 0.235 nan 8.300 nan 0.000 0.494 105 T N -2.014 112.600 114.554 0.101 0.000 3.438 105 T HA 0.771 5.123 4.350 0.004 0.000 0.244 105 T C -0.144 174.576 174.700 0.034 0.000 1.269 105 T CA -0.389 61.743 62.100 0.054 0.000 1.371 105 T CB -0.269 68.613 68.868 0.023 0.000 1.002 105 T HN 0.210 nan 8.240 nan 0.000 0.637 106 A N 1.049 123.903 122.820 0.058 0.000 2.303 106 A HA 0.552 4.874 4.320 0.004 0.000 0.317 106 A C 1.168 178.772 177.584 0.034 0.000 1.149 106 A CA -0.873 51.193 52.037 0.049 0.000 0.822 106 A CB 0.522 19.572 19.000 0.083 0.000 1.131 106 A HN 0.606 nan 8.150 nan 0.000 0.493 107 N N 0.365 119.075 118.700 0.017 0.000 2.043 107 N HA -0.126 4.616 4.740 0.004 0.000 0.193 107 N C -0.202 175.313 175.510 0.008 0.000 1.037 107 N CA 1.103 54.158 53.050 0.009 0.000 0.851 107 N CB -0.043 38.444 38.487 0.000 0.000 1.027 107 N HN 0.710 nan 8.380 nan 0.000 0.422 108 D N 0.068 120.470 120.400 0.004 0.000 2.399 108 D HA -0.031 4.611 4.640 0.004 0.000 0.241 108 D C 0.943 177.253 176.300 0.017 0.000 1.133 108 D CA 0.182 54.182 54.000 0.001 0.000 0.890 108 D CB 1.141 41.931 40.800 -0.016 0.000 1.201 108 D HN 0.171 nan 8.370 nan 0.000 0.432 109 R N 1.394 121.903 120.500 0.015 0.000 2.127 109 R HA -0.096 4.246 4.340 0.004 0.000 0.217 109 R C 0.928 177.248 176.300 0.034 0.000 1.074 109 R CA 0.640 56.755 56.100 0.025 0.000 0.991 109 R CB 0.201 30.511 30.300 0.016 0.000 0.895 109 R HN 0.376 nan 8.270 nan 0.000 0.450 110 D N 0.240 120.654 120.400 0.024 0.000 2.347 110 D HA -0.038 4.605 4.640 0.004 0.000 0.213 110 D C 1.579 177.925 176.300 0.077 0.000 0.985 110 D CA 0.337 54.361 54.000 0.041 0.000 0.879 110 D CB 0.524 41.340 40.800 0.026 0.000 0.919 110 D HN 0.069 nan 8.370 nan 0.000 0.526 111 V N 0.681 120.631 119.914 0.059 0.000 2.591 111 V HA -0.100 4.022 4.120 0.004 0.000 0.249 111 V C 2.487 178.702 176.094 0.202 0.000 1.053 111 V CA 1.051 63.410 62.300 0.098 0.000 1.068 111 V CB -0.265 31.568 31.823 0.018 0.000 0.689 111 V HN 0.132 nan 8.190 nan 0.000 0.462 112 R N -0.129 120.456 120.500 0.143 0.000 2.115 112 R HA -0.047 4.296 4.340 0.004 0.000 0.230 112 R C 2.514 178.903 176.300 0.148 0.000 1.111 112 R CA 1.003 57.198 56.100 0.159 0.000 0.976 112 R CB -0.290 30.073 30.300 0.105 0.000 0.870 112 R HN 0.471 nan 8.270 nan 0.000 0.445 113 R N -0.179 120.393 120.500 0.119 0.000 2.062 113 R HA -0.158 4.185 4.340 0.004 0.000 0.231 113 R C 2.184 178.565 176.300 0.136 0.000 1.136 113 R CA 1.497 57.653 56.100 0.094 0.000 0.948 113 R CB -0.639 29.704 30.300 0.071 0.000 0.845 113 R HN 0.226 nan 8.270 nan 0.000 0.430 114 Y N 1.791 122.128 120.300 0.061 0.000 2.053 114 Y HA -0.299 4.253 4.550 0.004 0.000 0.277 114 Y C 2.380 178.375 175.900 0.159 0.000 1.159 114 Y CA 1.488 59.636 58.100 0.079 0.000 1.125 114 Y CB -0.766 37.722 38.460 0.047 0.000 0.969 114 Y HN 0.094 nan 8.280 nan 0.000 0.492 115 A N 0.140 123.099 122.820 0.231 0.000 1.997 115 A HA -0.226 4.097 4.320 0.004 0.000 0.221 115 A C 2.387 180.037 177.584 0.110 0.000 1.172 115 A CA 2.088 54.250 52.037 0.208 0.000 0.645 115 A CB -1.254 18.001 19.000 0.426 0.000 0.813 115 A HN 0.604 nan 8.150 nan 0.000 0.454 116 L N -1.814 119.463 121.223 0.089 0.000 2.027 116 L HA -0.151 4.192 4.340 0.004 0.000 0.206 116 L C 2.757 179.574 176.870 -0.088 0.000 1.074 116 L CA 1.461 56.300 54.840 -0.001 0.000 0.745 116 L CB -0.368 41.634 42.059 -0.095 0.000 0.898 116 L HN 0.259 nan 8.230 nan 0.000 0.433 117 R N 0.619 121.049 120.500 -0.117 0.000 2.113 117 R HA -0.229 4.113 4.340 0.004 0.000 0.244 117 R C 2.213 178.395 176.300 -0.197 0.000 1.142 117 R CA 1.705 57.711 56.100 -0.157 0.000 0.953 117 R CB -0.491 29.734 30.300 -0.125 0.000 0.860 117 R HN 0.172 nan 8.270 nan 0.000 0.438 118 K N -0.942 119.281 120.400 -0.296 0.000 2.074 118 K HA -0.183 4.140 4.320 0.004 0.000 0.209 118 K C 1.977 178.499 176.600 -0.131 0.000 1.048 118 K CA 2.052 58.157 56.287 -0.303 0.000 0.926 118 K CB -0.362 31.913 32.500 -0.375 0.000 0.713 118 K HN 0.435 nan 8.250 nan 0.000 0.444 119 T N -0.250 114.258 114.554 -0.076 0.000 2.812 119 T HA -0.058 4.294 4.350 0.004 0.000 0.264 119 T C 1.901 176.547 174.700 -0.091 0.000 1.042 119 T CA 1.115 63.216 62.100 0.002 0.000 1.140 119 T CB -0.202 68.747 68.868 0.135 0.000 0.870 119 T HN 0.232 nan 8.240 nan 0.000 0.445 120 I N 1.443 121.914 120.570 -0.165 0.000 2.361 120 I HA 0.012 4.185 4.170 0.004 0.000 0.251 120 I C 2.896 178.915 176.117 -0.162 0.000 1.133 120 I CA 1.152 62.279 61.300 -0.288 0.000 1.413 120 I CB -0.739 36.945 38.000 -0.527 0.000 1.073 120 I HN 0.458 nan 8.210 nan 0.000 0.424 121 G N 0.437 109.180 108.800 -0.095 0.000 2.498 121 G HA2 -0.274 3.689 3.960 0.004 0.000 0.219 121 G HA3 -0.274 3.689 3.960 0.004 0.000 0.219 121 G C 1.345 176.278 174.900 0.055 0.000 1.119 121 G CA 0.996 46.087 45.100 -0.014 0.000 0.766 121 G HN 0.362 nan 8.290 nan 0.000 0.552 122 N N -0.833 117.901 118.700 0.056 0.000 2.317 122 N HA 0.171 4.913 4.740 0.004 0.000 0.199 122 N C 1.949 177.523 175.510 0.107 0.000 1.145 122 N CA -0.241 52.894 53.050 0.141 0.000 0.882 122 N CB 0.190 38.805 38.487 0.214 0.000 1.113 122 N HN 0.210 nan 8.380 nan 0.000 0.486 123 I N 0.845 121.351 120.570 -0.108 0.000 2.163 123 I HA -0.272 3.900 4.170 0.004 0.000 0.243 123 I C 1.380 177.522 176.117 0.042 0.000 1.085 123 I CA 1.171 62.366 61.300 -0.175 0.000 1.347 123 I CB -0.262 37.708 38.000 -0.050 0.000 1.044 123 I HN 0.142 nan 8.210 nan 0.000 0.408 124 D N 0.816 121.343 120.400 0.212 0.000 2.108 124 D HA -0.230 4.412 4.640 0.004 0.000 0.190 124 D C 2.040 178.361 176.300 0.036 0.000 0.995 124 D CA 1.358 55.482 54.000 0.207 0.000 0.834 124 D CB -0.629 40.344 40.800 0.288 0.000 0.967 124 D HN 0.135 nan 8.370 nan 0.000 0.446 125 L N 0.904 122.201 121.223 0.123 0.000 2.013 125 L HA -0.223 4.120 4.340 0.004 0.000 0.212 125 L C 2.250 179.219 176.870 0.164 0.000 1.073 125 L CA 2.142 57.082 54.840 0.166 0.000 0.753 125 L CB -0.882 41.330 42.059 0.255 0.000 0.890 125 L HN 0.045 nan 8.230 nan 0.000 0.432 126 A N -0.765 122.163 122.820 0.181 0.000 1.903 126 A HA -0.269 4.054 4.320 0.004 0.000 0.219 126 A C 2.455 180.030 177.584 -0.015 0.000 1.191 126 A CA 2.469 54.606 52.037 0.168 0.000 0.638 126 A CB -1.328 17.854 19.000 0.304 0.000 0.823 126 A HN 0.609 nan 8.150 nan 0.000 0.451 127 A N -0.472 122.206 122.820 -0.237 0.000 1.849 127 A HA -0.251 4.071 4.320 0.004 0.000 0.217 127 A C 1.944 179.404 177.584 -0.208 0.000 1.202 127 A CA 1.815 53.580 52.037 -0.454 0.000 0.629 127 A CB -0.793 17.502 19.000 -1.175 0.000 0.834 127 A HN 0.608 nan 8.150 nan 0.000 0.447 128 E N -1.026 119.105 120.200 -0.114 0.000 2.171 128 E HA -0.193 4.159 4.350 0.004 0.000 0.197 128 E C 1.318 177.923 176.600 0.008 0.000 0.997 128 E CA 1.089 57.474 56.400 -0.025 0.000 0.810 128 E CB -0.185 29.532 29.700 0.029 0.000 0.738 128 E HN 0.397 nan 8.360 nan 0.000 0.467 129 L N -0.453 120.799 121.223 0.048 0.000 2.591 129 L HA 0.131 4.473 4.340 0.004 0.000 0.228 129 L C 1.120 178.008 176.870 0.030 0.000 1.133 129 L CA 0.872 55.753 54.840 0.069 0.000 0.880 129 L CB -0.048 42.114 42.059 0.172 0.000 1.033 129 L HN 0.179 nan 8.230 nan 0.000 0.450 130 G N -0.371 108.428 108.800 -0.001 0.000 2.246 130 G HA2 -0.229 3.733 3.960 0.004 0.000 0.273 130 G HA3 -0.229 3.733 3.960 0.004 0.000 0.273 130 G C 0.585 175.479 174.900 -0.011 0.000 1.055 130 G CA 0.260 45.345 45.100 -0.025 0.000 0.851 130 G HN 0.688 nan 8.290 nan 0.000 0.500 131 A N -0.811 122.017 122.820 0.013 0.000 2.366 131 A HA 0.712 5.035 4.320 0.004 0.000 0.249 131 A C 1.179 178.746 177.584 -0.029 0.000 1.084 131 A CA 0.955 53.007 52.037 0.024 0.000 0.794 131 A CB 0.432 19.471 19.000 0.065 0.000 1.034 131 A HN 1.046 nan 8.150 nan 0.000 0.491 132 K N -0.607 119.769 120.400 -0.040 0.000 2.402 132 K HA 0.278 4.601 4.320 0.004 0.000 0.204 132 K C -0.291 176.235 176.600 -0.123 0.000 1.056 132 K CA 0.289 56.525 56.287 -0.085 0.000 1.069 132 K CB 0.528 32.982 32.500 -0.077 0.000 0.888 132 K HN 0.371 nan 8.250 nan 0.000 0.546 133 T N 0.521 115.016 114.554 -0.098 0.000 2.881 133 T HA 0.299 4.651 4.350 0.004 0.000 0.290 133 T C -1.974 172.682 174.700 -0.074 0.000 1.000 133 T CA -0.554 61.482 62.100 -0.107 0.000 0.978 133 T CB 1.018 69.823 68.868 -0.104 0.000 0.997 133 T HN 0.126 nan 8.240 nan 0.000 0.443 134 Y N 3.261 123.481 120.300 -0.133 0.000 2.388 134 Y HA 0.567 5.119 4.550 0.004 0.000 0.328 134 Y C -0.453 175.565 175.900 0.197 0.000 0.963 134 Y CA -0.624 57.469 58.100 -0.013 0.000 1.240 134 Y CB 0.621 39.082 38.460 0.003 0.000 1.118 134 Y HN 0.426 nan 8.280 nan 0.000 0.484 135 V N 4.652 124.464 119.914 -0.169 0.000 2.743 135 V HA 0.763 4.886 4.120 0.004 0.000 0.301 135 V C -0.168 176.013 176.094 0.146 0.000 1.057 135 V CA -0.464 61.859 62.300 0.039 0.000 1.006 135 V CB 1.412 33.200 31.823 -0.058 0.000 1.024 135 V HN 0.826 nan 8.190 nan 0.000 0.473 136 A N 3.725 126.751 122.820 0.344 0.000 2.385 136 A HA 0.611 4.933 4.320 0.004 0.000 0.290 136 A C -1.640 176.188 177.584 0.405 0.000 1.094 136 A CA -0.423 51.868 52.037 0.424 0.000 0.729 136 A CB 0.712 20.119 19.000 0.679 0.000 1.194 136 A HN 0.881 nan 8.150 nan 0.000 0.442 137 W N 3.895 125.288 121.300 0.156 0.000 2.391 137 W HA 0.525 5.188 4.660 0.005 0.000 0.312 137 W C 0.841 177.383 176.519 0.039 0.000 1.003 137 W CA -0.234 57.168 57.345 0.096 0.000 1.375 137 W CB 1.226 30.720 29.460 0.058 0.000 1.253 137 W HN 0.930 nan 8.180 nan 0.000 0.416 138 G N 3.445 111.796 108.800 -0.748 0.000 2.766 138 G HA2 -0.161 3.801 3.960 0.004 0.000 0.222 138 G HA3 -0.161 3.801 3.960 0.004 0.000 0.222 138 G C 1.567 175.781 174.900 -1.142 0.000 1.225 138 G CA 2.208 46.837 45.100 -0.785 0.000 0.784 138 G HN 1.499 nan 8.290 nan 0.000 0.631 139 G N -0.328 107.253 108.800 -2.031 0.000 4.843 139 G HA2 -0.447 3.516 3.960 0.004 0.000 0.229 139 G HA3 -0.447 3.516 3.960 0.004 0.000 0.229 139 G C 1.375 175.901 174.900 -0.623 0.000 1.384 139 G CA 1.498 45.556 45.100 -1.737 0.000 1.133 139 G HN 0.780 nan 8.290 nan 0.000 0.741 140 R N 1.194 121.464 120.500 -0.383 0.000 2.468 140 R HA 0.427 4.770 4.340 0.004 0.000 0.280 140 R C 0.085 176.292 176.300 -0.154 0.000 0.963 140 R CA 0.224 56.225 56.100 -0.164 0.000 1.083 140 R CB 0.482 30.774 30.300 -0.012 0.000 1.200 140 R HN 0.357 nan 8.270 nan 0.000 0.541 141 E N 0.193 120.251 120.200 -0.236 0.000 1.964 141 E HA 0.420 4.772 4.350 0.004 0.000 0.264 141 E C -0.077 176.436 176.600 -0.145 0.000 1.120 141 E CA -0.132 56.161 56.400 -0.178 0.000 1.061 141 E CB 0.521 30.086 29.700 -0.226 0.000 1.190 141 E HN 0.382 nan 8.360 nan 0.000 0.459 142 G N 0.117 108.857 108.800 -0.100 0.000 2.529 142 G HA2 0.605 4.568 3.960 0.004 0.000 0.238 142 G HA3 0.605 4.568 3.960 0.004 0.000 0.238 142 G C -1.390 173.478 174.900 -0.054 0.000 1.207 142 G CA -0.110 44.941 45.100 -0.081 0.000 0.928 142 G HN 0.287 nan 8.290 nan 0.000 0.495 143 A N -0.263 122.532 122.820 -0.043 0.000 2.651 143 A HA 0.665 4.987 4.320 0.004 0.000 0.290 143 A C 0.435 178.006 177.584 -0.021 0.000 1.185 143 A CA 0.652 52.672 52.037 -0.028 0.000 0.746 143 A CB 1.139 20.125 19.000 -0.023 0.000 1.213 143 A HN 0.890 nan 8.150 nan 0.000 0.429 144 E N 1.902 122.091 120.200 -0.019 0.000 2.209 144 E HA -0.126 4.226 4.350 0.004 0.000 0.196 144 E C 1.081 177.676 176.600 -0.008 0.000 0.993 144 E CA 2.074 58.467 56.400 -0.012 0.000 0.819 144 E CB 0.158 29.852 29.700 -0.010 0.000 0.745 144 E HN 0.608 nan 8.360 nan 0.000 0.477 145 S N -1.598 114.096 115.700 -0.009 0.000 3.530 145 S HA 0.594 5.067 4.470 0.004 0.000 0.180 145 S C 0.609 175.205 174.600 -0.005 0.000 0.889 145 S CA -0.338 57.859 58.200 -0.006 0.000 1.478 145 S CB 0.761 63.957 63.200 -0.006 0.000 0.612 145 S HN 0.463 nan 8.310 nan 0.000 0.615 146 G N -0.465 108.332 108.800 -0.005 0.000 3.321 146 G HA2 0.438 4.401 3.960 0.004 0.000 0.169 146 G HA3 0.438 4.401 3.960 0.004 0.000 0.169 146 G C 0.268 175.165 174.900 -0.004 0.000 1.153 146 G CA 0.159 45.256 45.100 -0.004 0.000 1.007 146 G HN 0.728 nan 8.290 nan 0.000 0.668 147 G N 0.922 109.720 108.800 -0.002 0.000 3.211 147 G HA2 0.392 4.355 3.960 0.004 0.000 0.235 147 G HA3 0.392 4.355 3.960 0.004 0.000 0.235 147 G C 0.952 175.851 174.900 -0.002 0.000 1.032 147 G CA 1.150 46.249 45.100 -0.001 0.000 1.819 147 G HN 1.036 nan 8.290 nan 0.000 0.590 148 A N -0.241 122.576 122.820 -0.004 0.000 2.275 148 A HA 0.406 4.729 4.320 0.004 0.000 0.212 148 A C 1.054 178.635 177.584 -0.005 0.000 1.201 148 A CA 0.381 52.415 52.037 -0.005 0.000 0.843 148 A CB 0.358 19.353 19.000 -0.008 0.000 0.873 148 A HN 0.285 nan 8.150 nan 0.000 0.492 149 K N 0.679 121.076 120.400 -0.004 0.000 2.587 149 K HA 0.069 4.391 4.320 0.004 0.000 0.256 149 K C -2.166 174.434 176.600 -0.001 0.000 0.974 149 K CA -0.499 55.786 56.287 -0.003 0.000 0.855 149 K CB 1.401 33.896 32.500 -0.008 0.000 1.292 149 K HN 0.269 nan 8.250 nan 0.000 0.444 150 D N 4.025 124.427 120.400 0.004 0.000 2.344 150 D HA 0.004 4.646 4.640 0.004 0.000 0.253 150 D C 1.033 177.339 176.300 0.010 0.000 1.255 150 D CA 0.015 54.019 54.000 0.007 0.000 0.894 150 D CB 1.437 42.243 40.800 0.009 0.000 1.067 150 D HN 0.351 nan 8.370 nan 0.000 0.492 151 V N 4.627 124.546 119.914 0.009 0.000 2.759 151 V HA -0.154 3.969 4.120 0.004 0.000 0.256 151 V C 1.803 177.912 176.094 0.024 0.000 1.080 151 V CA 1.249 63.555 62.300 0.010 0.000 1.101 151 V CB -0.343 31.480 31.823 0.001 0.000 0.698 151 V HN 0.434 nan 8.190 nan 0.000 0.477 152 R N -0.036 120.481 120.500 0.030 0.000 2.153 152 R HA 0.035 4.378 4.340 0.004 0.000 0.218 152 R C 1.994 178.320 176.300 0.042 0.000 1.072 152 R CA 1.323 57.448 56.100 0.042 0.000 0.990 152 R CB -0.394 29.929 30.300 0.038 0.000 0.889 152 R HN 0.473 nan 8.270 nan 0.000 0.452 153 D N 0.958 121.377 120.400 0.031 0.000 2.084 153 D HA -0.068 4.574 4.640 0.004 0.000 0.196 153 D C 1.948 178.269 176.300 0.036 0.000 0.985 153 D CA 1.647 55.664 54.000 0.029 0.000 0.826 153 D CB -0.349 40.463 40.800 0.021 0.000 0.978 153 D HN 0.181 nan 8.370 nan 0.000 0.456 154 A N 0.671 123.508 122.820 0.029 0.000 1.917 154 A HA -0.190 4.133 4.320 0.004 0.000 0.219 154 A C 2.126 179.736 177.584 0.044 0.000 1.182 154 A CA 1.180 53.233 52.037 0.027 0.000 0.633 154 A CB -0.778 18.226 19.000 0.008 0.000 0.819 154 A HN 0.238 nan 8.150 nan 0.000 0.448 155 L N -0.551 120.705 121.223 0.055 0.000 2.465 155 L HA -0.052 4.291 4.340 0.004 0.000 0.224 155 L C 1.290 178.264 176.870 0.172 0.000 1.145 155 L CA 1.512 56.413 54.840 0.102 0.000 0.834 155 L CB -0.371 41.745 42.059 0.095 0.000 0.944 155 L HN 0.291 nan 8.230 nan 0.000 0.451 156 D N -1.263 119.202 120.400 0.108 0.000 2.162 156 D HA -0.059 4.583 4.640 0.004 0.000 0.205 156 D C 2.163 178.516 176.300 0.088 0.000 0.964 156 D CA 0.537 54.593 54.000 0.093 0.000 0.847 156 D CB 0.180 41.014 40.800 0.055 0.000 0.988 156 D HN 0.065 nan 8.370 nan 0.000 0.480 157 R N 0.389 120.932 120.500 0.072 0.000 2.070 157 R HA -0.050 4.293 4.340 0.004 0.000 0.233 157 R C 2.199 178.537 176.300 0.063 0.000 1.137 157 R CA 0.634 56.763 56.100 0.049 0.000 0.945 157 R CB -1.318 29.011 30.300 0.047 0.000 0.845 157 R HN 0.246 nan 8.270 nan 0.000 0.430 158 M N 1.248 120.929 119.600 0.134 0.000 2.089 158 M HA -0.212 4.270 4.480 0.004 0.000 0.257 158 M C 2.100 178.625 176.300 0.375 0.000 1.071 158 M CA 1.847 57.291 55.300 0.240 0.000 1.096 158 M CB -0.157 32.576 32.600 0.221 0.000 1.330 158 M HN 0.001 nan 8.290 nan 0.000 0.403 159 K N -0.245 120.399 120.400 0.406 0.000 1.991 159 K HA -0.249 4.073 4.320 0.004 0.000 0.212 159 K C 2.072 178.699 176.600 0.046 0.000 1.049 159 K CA 2.179 58.605 56.287 0.231 0.000 0.932 159 K CB -0.481 32.081 32.500 0.104 0.000 0.717 159 K HN 0.547 nan 8.250 nan 0.000 0.441 160 E N -0.127 120.074 120.200 0.001 0.000 2.086 160 E HA -0.267 4.085 4.350 0.004 0.000 0.205 160 E C 1.820 178.323 176.600 -0.161 0.000 1.027 160 E CA 1.556 57.918 56.400 -0.062 0.000 0.830 160 E CB -0.152 29.519 29.700 -0.048 0.000 0.751 160 E HN 0.404 nan 8.360 nan 0.000 0.456 161 A N 0.222 122.864 122.820 -0.298 0.000 1.892 161 A HA -0.209 4.113 4.320 0.004 0.000 0.218 161 A C 1.938 179.095 177.584 -0.713 0.000 1.188 161 A CA 1.772 53.410 52.037 -0.665 0.000 0.631 161 A CB -0.912 17.431 19.000 -1.095 0.000 0.822 161 A HN 0.338 nan 8.150 nan 0.000 0.447 162 F N -0.106 119.645 119.950 -0.332 0.000 2.234 162 F HA -0.030 4.499 4.527 0.004 0.000 0.296 162 F C 2.032 177.739 175.800 -0.154 0.000 1.089 162 F CA 1.274 59.112 58.000 -0.269 0.000 1.343 162 F CB -0.419 38.435 39.000 -0.242 0.000 1.040 162 F HN 0.178 nan 8.300 nan 0.000 0.498 163 D N -0.339 120.057 120.400 -0.006 0.000 2.183 163 D HA -0.089 4.553 4.640 0.004 0.000 0.203 163 D C 2.255 178.567 176.300 0.019 0.000 0.969 163 D CA 0.747 54.752 54.000 0.009 0.000 0.842 163 D CB -0.089 40.687 40.800 -0.039 0.000 0.957 163 D HN 0.048 nan 8.370 nan 0.000 0.484 164 L N 0.324 121.511 121.223 -0.059 0.000 2.049 164 L HA 0.009 4.352 4.340 0.004 0.000 0.203 164 L C 2.359 179.222 176.870 -0.013 0.000 1.074 164 L CA 1.067 55.876 54.840 -0.051 0.000 0.749 164 L CB -1.014 40.978 42.059 -0.111 0.000 0.907 164 L HN 0.078 nan 8.230 nan 0.000 0.439 165 L N -0.894 120.272 121.223 -0.094 0.000 2.089 165 L HA -0.215 4.128 4.340 0.004 0.000 0.213 165 L C 2.399 179.409 176.870 0.233 0.000 1.079 165 L CA 1.494 56.326 54.840 -0.013 0.000 0.758 165 L CB -1.343 40.557 42.059 -0.265 0.000 0.891 165 L HN 0.432 nan 8.230 nan 0.000 0.433 166 G N -1.002 107.964 108.800 0.277 0.000 2.421 166 G HA2 -0.213 3.749 3.960 0.004 0.000 0.217 166 G HA3 -0.213 3.749 3.960 0.004 0.000 0.217 166 G C 1.465 176.509 174.900 0.240 0.000 1.143 166 G CA 0.435 45.763 45.100 0.380 0.000 0.784 166 G HN 0.399 nan 8.290 nan 0.000 0.541 167 E N -0.559 119.752 120.200 0.185 0.000 2.017 167 E HA -0.203 4.149 4.350 0.004 0.000 0.193 167 E C 2.007 178.686 176.600 0.131 0.000 0.997 167 E CA 0.902 57.376 56.400 0.122 0.000 0.804 167 E CB -0.290 29.465 29.700 0.091 0.000 0.757 167 E HN 0.425 nan 8.360 nan 0.000 0.448 168 Y N 1.309 121.621 120.300 0.021 0.000 2.030 168 Y HA -0.319 4.233 4.550 0.004 0.000 0.274 168 Y C 2.418 178.280 175.900 -0.064 0.000 1.153 168 Y CA 2.234 60.318 58.100 -0.026 0.000 1.115 168 Y CB -0.930 37.527 38.460 -0.005 0.000 0.969 168 Y HN 0.087 nan 8.280 nan 0.000 0.488 169 V N -1.355 118.650 119.914 0.151 0.000 2.250 169 V HA -0.343 3.779 4.120 0.004 0.000 0.250 169 V C 2.050 178.091 176.094 -0.089 0.000 1.060 169 V CA 2.940 65.248 62.300 0.014 0.000 1.030 169 V CB -1.552 30.368 31.823 0.161 0.000 0.643 169 V HN 0.585 nan 8.190 nan 0.000 0.445 170 T N 0.517 115.066 114.554 -0.009 0.000 2.570 170 T HA -0.227 4.125 4.350 0.004 0.000 0.266 170 T C 2.072 176.709 174.700 -0.106 0.000 1.071 170 T CA 3.005 65.086 62.100 -0.031 0.000 1.172 170 T CB -0.977 67.903 68.868 0.020 0.000 0.864 170 T HN 1.018 nan 8.240 nan 0.000 0.421 171 A N 1.666 124.411 122.820 -0.125 0.000 1.877 171 A HA -0.251 4.071 4.320 0.004 0.000 0.218 171 A C 2.144 179.557 177.584 -0.285 0.000 1.301 171 A CA 2.102 54.037 52.037 -0.171 0.000 0.699 171 A CB -1.130 17.777 19.000 -0.155 0.000 0.844 171 A HN 0.478 nan 8.150 nan 0.000 0.464 172 Q N -0.757 118.733 119.800 -0.517 0.000 2.522 172 Q HA -0.054 4.288 4.340 0.004 0.000 0.216 172 Q C 1.311 177.013 176.000 -0.497 0.000 0.986 172 Q CA 1.055 56.437 55.803 -0.703 0.000 0.901 172 Q CB -1.308 26.544 28.738 -1.476 0.000 0.954 172 Q HN 1.260 nan 8.270 nan 0.000 0.502 173 G N 0.775 109.390 108.800 -0.308 0.000 2.366 173 G HA2 -0.287 3.675 3.960 0.004 0.000 0.299 173 G HA3 -0.287 3.675 3.960 0.004 0.000 0.299 173 G C -0.505 174.377 174.900 -0.029 0.000 1.020 173 G CA 0.139 45.157 45.100 -0.137 0.000 1.026 173 G HN 0.189 nan 8.290 nan 0.000 0.512 174 Y N -0.658 119.578 120.300 -0.107 0.000 2.326 174 Y HA 0.375 4.928 4.550 0.004 0.000 0.333 174 Y C 1.197 177.037 175.900 -0.099 0.000 1.240 174 Y CA -1.098 56.942 58.100 -0.099 0.000 1.365 174 Y CB 1.082 39.479 38.460 -0.106 0.000 1.289 174 Y HN 0.229 nan 8.280 nan 0.000 0.548 175 D N 1.405 121.856 120.400 0.085 0.000 2.561 175 D HA 0.224 4.867 4.640 0.004 0.000 0.232 175 D C -0.506 175.739 176.300 -0.092 0.000 1.198 175 D CA 0.181 54.167 54.000 -0.023 0.000 0.826 175 D CB -0.479 40.305 40.800 -0.026 0.000 0.992 175 D HN 0.357 nan 8.370 nan 0.000 0.490 176 L N 0.257 121.408 121.223 -0.120 0.000 2.657 176 L HA 0.630 4.973 4.340 0.004 0.000 0.240 176 L C 0.625 177.312 176.870 -0.304 0.000 1.151 176 L CA -0.730 53.974 54.840 -0.228 0.000 0.831 176 L CB 0.654 42.524 42.059 -0.315 0.000 1.539 176 L HN -0.011 nan 8.230 nan 0.000 0.511 177 R N -0.970 119.275 120.500 -0.424 0.000 2.687 177 R HA 0.458 4.801 4.340 0.004 0.000 0.265 177 R C -1.948 174.151 176.300 -0.334 0.000 1.048 177 R CA -0.764 55.090 56.100 -0.410 0.000 0.884 177 R CB 0.618 30.748 30.300 -0.284 0.000 1.258 177 R HN 0.170 nan 8.270 nan 0.000 0.469 178 F N 0.785 120.788 119.950 0.089 0.000 2.378 178 F HA 0.752 5.282 4.527 0.004 0.000 0.325 178 F C 0.420 176.430 175.800 0.350 0.000 1.097 178 F CA -0.399 57.734 58.000 0.223 0.000 1.079 178 F CB 2.070 41.178 39.000 0.179 0.000 1.240 178 F HN 0.787 nan 8.300 nan 0.000 0.519 179 A N 2.741 125.872 122.820 0.518 0.000 2.499 179 A HA 0.663 4.986 4.320 0.004 0.000 0.280 179 A C -1.201 176.582 177.584 0.333 0.000 1.135 179 A CA -0.514 51.755 52.037 0.386 0.000 0.744 179 A CB 0.083 19.297 19.000 0.357 0.000 1.213 179 A HN 0.532 nan 8.150 nan 0.000 0.434 180 I N 1.830 122.559 120.570 0.266 0.000 2.452 180 I HA 0.215 4.387 4.170 0.004 0.000 0.287 180 I C 0.709 176.982 176.117 0.260 0.000 1.079 180 I CA 0.438 61.880 61.300 0.238 0.000 1.387 180 I CB 1.102 39.170 38.000 0.114 0.000 1.404 180 I HN 0.712 nan 8.210 nan 0.000 0.522 181 E N 8.999 129.398 120.200 0.331 0.000 2.073 181 E HA 0.478 4.831 4.350 0.004 0.000 0.269 181 E C -2.667 174.203 176.600 0.450 0.000 0.917 181 E CA -1.880 54.730 56.400 0.350 0.000 0.757 181 E CB 1.192 31.091 29.700 0.331 0.000 1.111 181 E HN 0.259 nan 8.360 nan 0.000 0.410 182 P HA 0.329 nan 4.420 nan 0.000 0.280 182 P C -1.345 176.142 177.300 0.312 0.000 1.272 182 P CA -0.755 62.522 63.100 0.294 0.000 0.819 182 P CB 1.110 32.926 31.700 0.193 0.000 1.122 183 K N 0.732 121.259 120.400 0.212 0.000 2.561 183 K HA 0.355 4.678 4.320 0.004 0.000 0.254 183 K C -2.505 174.100 176.600 0.009 0.000 0.942 183 K CA -1.457 54.855 56.287 0.042 0.000 0.818 183 K CB 1.825 34.385 32.500 0.099 0.000 1.306 183 K HN 0.000 nan 8.250 nan 0.000 0.435 184 P HA -0.144 nan 4.420 nan 0.000 0.214 184 P C -0.535 176.744 177.300 -0.035 0.000 1.162 184 P CA 1.173 64.252 63.100 -0.036 0.000 0.879 184 P CB 0.123 31.811 31.700 -0.019 0.000 0.786 185 N N -2.513 116.172 118.700 -0.025 0.000 3.517 185 N HA 0.165 4.907 4.740 0.004 0.000 0.329 185 N C -1.320 174.196 175.510 0.011 0.000 1.569 185 N CA -0.489 52.555 53.050 -0.010 0.000 0.852 185 N CB 0.952 39.435 38.487 -0.005 0.000 1.955 185 N HN -0.126 nan 8.380 nan 0.000 0.555 186 E N 0.071 120.286 120.200 0.026 0.000 5.642 186 E HA -0.093 4.260 4.350 0.004 0.000 0.186 186 E C -2.451 174.198 176.600 0.081 0.000 1.588 186 E CA 0.397 56.828 56.400 0.051 0.000 1.263 186 E CB -0.614 29.119 29.700 0.054 0.000 1.005 186 E HN 0.528 nan 8.360 nan 0.000 0.322 187 P HA 0.113 nan 4.420 nan 0.000 0.260 187 P C -0.183 177.123 177.300 0.009 0.000 1.222 187 P CA 0.153 63.275 63.100 0.036 0.000 0.843 187 P CB 0.477 32.203 31.700 0.042 0.000 1.159 188 R N 0.394 120.885 120.500 -0.015 0.000 2.441 188 R HA 0.359 4.702 4.340 0.004 0.000 0.284 188 R C 1.877 178.165 176.300 -0.019 0.000 1.070 188 R CA 0.122 56.206 56.100 -0.028 0.000 1.047 188 R CB -0.738 29.528 30.300 -0.056 0.000 1.016 188 R HN 0.012 nan 8.270 nan 0.000 0.477 189 G N 1.825 110.616 108.800 -0.015 0.000 2.599 189 G HA2 -0.232 3.731 3.960 0.004 0.000 0.219 189 G HA3 -0.232 3.731 3.960 0.004 0.000 0.219 189 G C -0.019 174.871 174.900 -0.016 0.000 1.193 189 G CA 1.040 46.134 45.100 -0.009 0.000 0.778 189 G HN 0.548 nan 8.290 nan 0.000 0.589 190 D N -0.503 119.879 120.400 -0.029 0.000 2.788 190 D HA 0.420 5.062 4.640 0.004 0.000 0.247 190 D C -0.510 175.752 176.300 -0.063 0.000 1.236 190 D CA -0.380 53.594 54.000 -0.043 0.000 0.898 190 D CB 2.123 42.899 40.800 -0.041 0.000 1.401 190 D HN 0.050 nan 8.370 nan 0.000 0.549 191 I N 2.066 122.590 120.570 -0.076 0.000 2.577 191 I HA 0.252 4.425 4.170 0.004 0.000 0.300 191 I C 0.654 176.698 176.117 -0.122 0.000 0.990 191 I CA -0.681 60.557 61.300 -0.103 0.000 1.283 191 I CB 1.258 39.204 38.000 -0.090 0.000 1.411 191 I HN 0.135 nan 8.210 nan 0.000 0.515 192 L N 5.306 126.448 121.223 -0.134 0.000 2.453 192 L HA 0.272 4.614 4.340 0.004 0.000 0.261 192 L C 0.015 176.786 176.870 -0.164 0.000 1.179 192 L CA -0.837 53.915 54.840 -0.147 0.000 0.813 192 L CB 0.359 42.334 42.059 -0.141 0.000 1.110 192 L HN 0.502 nan 8.230 nan 0.000 0.466 193 L N 1.405 122.519 121.223 -0.182 0.000 3.760 193 L HA -0.168 4.174 4.340 0.004 0.000 0.604 193 L C -1.907 174.902 176.870 -0.101 0.000 1.108 193 L CA -0.427 54.337 54.840 -0.127 0.000 0.941 193 L CB -1.075 40.894 42.059 -0.151 0.000 1.244 193 L HN 0.595 nan 8.230 nan 0.000 0.789 194 P HA 0.068 nan 4.420 nan 0.000 0.262 194 P C 0.384 177.655 177.300 -0.048 0.000 1.304 194 P CA 0.823 63.793 63.100 -0.216 0.000 0.859 194 P CB 0.764 32.224 31.700 -0.401 0.000 1.310 195 T N -5.465 109.171 114.554 0.137 0.000 2.739 195 T HA 0.251 4.603 4.350 0.004 0.000 0.303 195 T C 0.799 175.649 174.700 0.249 0.000 1.389 195 T CA -0.555 61.698 62.100 0.255 0.000 1.001 195 T CB 0.919 70.015 68.868 0.381 0.000 1.436 195 T HN -0.311 nan 8.240 nan 0.000 0.500 196 V N 1.194 121.229 119.914 0.201 0.000 2.343 196 V HA 0.046 4.169 4.120 0.004 0.000 0.247 196 V C 2.876 179.050 176.094 0.133 0.000 1.051 196 V CA 2.624 65.016 62.300 0.154 0.000 1.036 196 V CB -1.411 30.485 31.823 0.121 0.000 0.654 196 V HN 1.091 nan 8.190 nan 0.000 0.451 197 G N -0.806 108.060 108.800 0.111 0.000 2.433 197 G HA2 -0.281 3.681 3.960 0.004 0.000 0.216 197 G HA3 -0.281 3.681 3.960 0.004 0.000 0.216 197 G C 1.225 176.148 174.900 0.037 0.000 1.186 197 G CA 1.316 46.435 45.100 0.032 0.000 0.779 197 G HN 0.610 nan 8.290 nan 0.000 0.543 198 H N 1.095 120.206 119.070 0.069 0.000 2.251 198 H HA -0.002 4.556 4.556 0.004 0.000 0.294 198 H C 2.948 178.338 175.328 0.103 0.000 1.078 198 H CA 1.893 57.984 56.048 0.071 0.000 1.246 198 H CB -0.674 29.114 29.762 0.043 0.000 1.358 198 H HN 0.389 nan 8.280 nan 0.000 0.488 199 A N 1.030 123.992 122.820 0.237 0.000 1.903 199 A HA -0.221 4.102 4.320 0.004 0.000 0.219 199 A C 2.490 180.192 177.584 0.196 0.000 1.191 199 A CA 2.039 54.195 52.037 0.198 0.000 0.638 199 A CB -1.079 18.017 19.000 0.161 0.000 0.823 199 A HN 0.372 nan 8.150 nan 0.000 0.451 200 L N -1.302 119.999 121.223 0.131 0.000 2.046 200 L HA -0.219 4.124 4.340 0.004 0.000 0.208 200 L C 3.099 180.011 176.870 0.069 0.000 1.077 200 L CA 1.203 56.089 54.840 0.076 0.000 0.747 200 L CB -0.544 41.551 42.059 0.061 0.000 0.896 200 L HN 0.507 nan 8.230 nan 0.000 0.432 201 A N -0.483 122.394 122.820 0.095 0.000 1.929 201 A HA -0.243 4.079 4.320 0.004 0.000 0.216 201 A C 2.107 179.750 177.584 0.098 0.000 1.176 201 A CA 1.094 53.175 52.037 0.073 0.000 0.628 201 A CB -0.700 18.329 19.000 0.049 0.000 0.816 201 A HN 0.417 nan 8.150 nan 0.000 0.444 202 F N 0.898 120.844 119.950 -0.008 0.000 2.134 202 F HA -0.150 4.380 4.527 0.004 0.000 0.299 202 F C 1.800 177.549 175.800 -0.085 0.000 1.097 202 F CA 1.639 59.622 58.000 -0.028 0.000 1.264 202 F CB -0.280 38.715 39.000 -0.009 0.000 1.001 202 F HN 0.165 nan 8.300 nan 0.000 0.479 203 I N 0.547 121.005 120.570 -0.185 0.000 2.502 203 I HA -0.266 3.907 4.170 0.004 0.000 0.258 203 I C 1.916 177.848 176.117 -0.307 0.000 1.172 203 I CA 1.123 62.220 61.300 -0.338 0.000 1.430 203 I CB -0.498 37.437 38.000 -0.108 0.000 1.086 203 I HN 0.184 nan 8.210 nan 0.000 0.440 204 E N 0.455 120.537 120.200 -0.197 0.000 2.418 204 E HA -0.130 4.222 4.350 0.004 0.000 0.197 204 E C 1.854 178.364 176.600 -0.151 0.000 1.026 204 E CA 0.609 56.931 56.400 -0.131 0.000 0.862 204 E CB 0.042 29.703 29.700 -0.065 0.000 0.799 204 E HN 0.327 nan 8.360 nan 0.000 0.518 205 R N -0.335 120.023 120.500 -0.238 0.000 2.282 205 R HA 0.155 4.498 4.340 0.004 0.000 0.195 205 R C 0.382 176.531 176.300 -0.251 0.000 0.909 205 R CA -0.194 55.775 56.100 -0.219 0.000 1.039 205 R CB -0.222 29.935 30.300 -0.238 0.000 1.015 205 R HN 0.008 nan 8.270 nan 0.000 0.513 206 L N 1.118 122.122 121.223 -0.364 0.000 2.467 206 L HA 0.055 4.397 4.340 0.004 0.000 0.270 206 L C 1.655 178.422 176.870 -0.170 0.000 1.205 206 L CA 0.598 55.220 54.840 -0.363 0.000 0.828 206 L CB 0.487 42.144 42.059 -0.670 0.000 1.101 206 L HN 0.172 nan 8.230 nan 0.000 0.479 207 E N 1.438 121.582 120.200 -0.093 0.000 2.012 207 E HA -0.183 4.170 4.350 0.004 0.000 0.197 207 E C -0.087 176.536 176.600 0.039 0.000 1.007 207 E CA 1.622 58.016 56.400 -0.010 0.000 0.816 207 E CB 0.094 29.807 29.700 0.022 0.000 0.762 207 E HN 0.434 nan 8.360 nan 0.000 0.451 208 R N 0.732 121.311 120.500 0.132 0.000 2.363 208 R HA 0.195 4.537 4.340 0.004 0.000 0.297 208 R C -2.235 174.262 176.300 0.329 0.000 1.208 208 R CA -1.361 54.851 56.100 0.186 0.000 1.121 208 R CB 0.954 31.350 30.300 0.160 0.000 1.124 208 R HN 0.033 nan 8.270 nan 0.000 0.561 209 P HA -0.237 nan 4.420 nan 0.000 0.221 209 P C 0.712 178.171 177.300 0.264 0.000 1.150 209 P CA 1.112 64.349 63.100 0.227 0.000 0.800 209 P CB 0.376 32.100 31.700 0.040 0.000 0.787 210 E N 0.635 120.948 120.200 0.189 0.000 2.396 210 E HA -0.151 4.202 4.350 0.004 0.000 0.200 210 E C 1.698 178.423 176.600 0.208 0.000 1.023 210 E CA 0.818 57.318 56.400 0.166 0.000 0.857 210 E CB -1.061 28.704 29.700 0.109 0.000 0.775 210 E HN 0.331 nan 8.360 nan 0.000 0.525 211 L N -0.516 120.826 121.223 0.198 0.000 2.477 211 L HA 0.135 4.478 4.340 0.004 0.000 0.220 211 L C 0.141 177.012 176.870 0.001 0.000 1.106 211 L CA 0.122 54.970 54.840 0.013 0.000 0.851 211 L CB 0.211 42.166 42.059 -0.174 0.000 0.994 211 L HN -0.017 nan 8.230 nan 0.000 0.462 212 Y N -0.943 119.536 120.300 0.299 0.000 2.485 212 Y HA 0.703 5.256 4.550 0.004 0.000 0.345 212 Y C 0.570 176.414 175.900 -0.093 0.000 0.998 212 Y CA -0.919 57.314 58.100 0.221 0.000 1.059 212 Y CB 1.706 40.197 38.460 0.051 0.000 1.234 212 Y HN -0.169 nan 8.280 nan 0.000 0.461 213 G N 0.286 109.025 108.800 -0.103 0.000 2.749 213 G HA2 0.562 4.524 3.960 0.004 0.000 0.300 213 G HA3 0.562 4.524 3.960 0.004 0.000 0.300 213 G C -2.025 172.806 174.900 -0.116 0.000 1.352 213 G CA -0.724 44.023 45.100 -0.588 0.000 0.789 213 G HN 0.534 nan 8.290 nan 0.000 0.509 214 V N -0.353 119.504 119.914 -0.096 0.000 2.975 214 V HA 0.743 4.865 4.120 0.004 0.000 0.318 214 V C -0.632 175.562 176.094 0.167 0.000 1.077 214 V CA -0.846 61.501 62.300 0.079 0.000 1.000 214 V CB 2.109 33.966 31.823 0.056 0.000 1.066 214 V HN 0.832 nan 8.190 nan 0.000 0.452 215 N N 2.908 121.735 118.700 0.212 0.000 2.725 215 N HA 0.458 5.200 4.740 0.004 0.000 0.248 215 N C -3.045 172.604 175.510 0.231 0.000 1.402 215 N CA -1.083 52.123 53.050 0.260 0.000 0.766 215 N CB 1.657 40.320 38.487 0.293 0.000 1.223 215 N HN 0.298 nan 8.380 nan 0.000 0.515 216 P HA 0.151 nan 4.420 nan 0.000 0.275 216 P C -0.841 176.578 177.300 0.198 0.000 1.228 216 P CA 0.012 63.273 63.100 0.269 0.000 0.786 216 P CB 0.903 32.822 31.700 0.364 0.000 0.927 217 E N 1.548 121.757 120.200 0.015 0.000 2.166 217 E HA 0.185 4.538 4.350 0.004 0.000 0.275 217 E C 0.989 177.243 176.600 -0.577 0.000 0.941 217 E CA -0.813 55.399 56.400 -0.314 0.000 0.784 217 E CB 1.442 30.650 29.700 -0.820 0.000 1.115 217 E HN 0.215 nan 8.360 nan 0.000 0.399 218 V N 4.007 123.444 119.914 -0.794 0.000 2.219 218 V HA -0.158 3.965 4.120 0.004 0.000 0.248 218 V C 1.659 177.330 176.094 -0.704 0.000 1.053 218 V CA 2.606 64.089 62.300 -1.362 0.000 1.009 218 V CB -1.082 30.231 31.823 -0.850 0.000 0.636 218 V HN 0.814 nan 8.190 nan 0.000 0.445 219 G N -1.367 107.201 108.800 -0.387 0.000 2.470 219 G HA2 -0.226 3.737 3.960 0.004 0.000 0.220 219 G HA3 -0.226 3.737 3.960 0.004 0.000 0.220 219 G C 1.241 176.095 174.900 -0.078 0.000 1.121 219 G CA 1.083 46.064 45.100 -0.198 0.000 0.766 219 G HN 0.809 nan 8.290 nan 0.000 0.553 220 H N -0.315 118.644 119.070 -0.186 0.000 2.293 220 H HA -0.035 4.524 4.556 0.004 0.000 0.300 220 H C 2.509 177.806 175.328 -0.053 0.000 1.082 220 H CA 1.229 57.214 56.048 -0.105 0.000 1.308 220 H CB 0.212 29.924 29.762 -0.083 0.000 1.375 220 H HN 0.316 nan 8.280 nan 0.000 0.495 221 E N 0.537 120.788 120.200 0.086 0.000 2.274 221 E HA -0.127 4.226 4.350 0.004 0.000 0.194 221 E C 2.172 178.813 176.600 0.069 0.000 0.996 221 E CA 0.463 56.936 56.400 0.122 0.000 0.840 221 E CB 0.174 30.034 29.700 0.267 0.000 0.772 221 E HN 0.380 nan 8.360 nan 0.000 0.491 222 Q N -0.572 119.231 119.800 0.005 0.000 2.123 222 Q HA -0.036 4.307 4.340 0.004 0.000 0.199 222 Q C 1.834 177.824 176.000 -0.016 0.000 0.966 222 Q CA 1.092 56.885 55.803 -0.016 0.000 0.845 222 Q CB 0.021 28.719 28.738 -0.066 0.000 0.907 222 Q HN 0.308 nan 8.270 nan 0.000 0.439 223 M N -0.947 118.644 119.600 -0.014 0.000 2.435 223 M HA -0.134 4.348 4.480 0.004 0.000 0.262 223 M C 1.093 177.391 176.300 -0.003 0.000 1.065 223 M CA 1.103 56.391 55.300 -0.019 0.000 1.076 223 M CB 0.210 32.803 32.600 -0.012 0.000 1.403 223 M HN 0.199 nan 8.290 nan 0.000 0.454 224 A N -0.757 122.072 122.820 0.016 0.000 2.535 224 A HA 0.479 4.802 4.320 0.004 0.000 0.273 224 A C 1.244 178.839 177.584 0.018 0.000 1.267 224 A CA 0.320 52.370 52.037 0.021 0.000 0.940 224 A CB -0.444 18.578 19.000 0.038 0.000 1.101 224 A HN 0.539 nan 8.150 nan 0.000 0.521 225 G N -0.208 108.596 108.800 0.007 0.000 2.323 225 G HA2 -0.184 3.779 3.960 0.004 0.000 0.292 225 G HA3 -0.184 3.779 3.960 0.004 0.000 0.292 225 G C -0.074 174.828 174.900 0.004 0.000 1.040 225 G CA 0.523 45.622 45.100 -0.001 0.000 0.942 225 G HN 0.416 nan 8.290 nan 0.000 0.506 226 L N -0.119 121.119 121.223 0.025 0.000 2.358 226 L HA 0.468 4.811 4.340 0.004 0.000 0.268 226 L C 0.761 177.636 176.870 0.008 0.000 1.032 226 L CA -1.109 53.742 54.840 0.017 0.000 0.805 226 L CB 1.025 43.111 42.059 0.045 0.000 1.253 226 L HN 0.255 nan 8.230 nan 0.000 0.452 227 N N 1.002 119.656 118.700 -0.078 0.000 2.452 227 N HA -0.081 4.661 4.740 0.004 0.000 0.266 227 N C 0.536 176.082 175.510 0.060 0.000 1.209 227 N CA 0.154 53.123 53.050 -0.135 0.000 0.929 227 N CB 0.761 38.916 38.487 -0.555 0.000 1.063 227 N HN 0.458 nan 8.380 nan 0.000 0.472 228 F N 7.473 127.406 119.950 -0.027 0.000 2.053 228 F HA 0.081 4.610 4.527 0.003 0.000 0.292 228 F C -0.855 174.972 175.800 0.045 0.000 1.125 228 F CA 0.808 58.821 58.000 0.021 0.000 1.193 228 F CB -1.215 37.807 39.000 0.036 0.000 0.996 228 F HN 0.452 nan 8.300 nan 0.000 0.470 229 P HA -0.260 nan 4.420 nan 0.000 0.220 229 P C 1.337 178.624 177.300 -0.023 0.000 1.155 229 P CA 2.433 65.494 63.100 -0.065 0.000 0.880 229 P CB -0.479 31.279 31.700 0.097 0.000 0.790 230 H N -2.147 116.846 119.070 -0.130 0.000 2.423 230 H HA -0.002 4.557 4.556 0.004 0.000 0.297 230 H C 2.166 177.416 175.328 -0.130 0.000 1.075 230 H CA 0.771 56.741 56.048 -0.131 0.000 1.342 230 H CB -0.408 29.288 29.762 -0.110 0.000 1.395 230 H HN 0.220 nan 8.280 nan 0.000 0.530 231 G N 1.391 110.187 108.800 -0.007 0.000 2.395 231 G HA2 -0.168 3.795 3.960 0.004 0.000 0.214 231 G HA3 -0.168 3.795 3.960 0.004 0.000 0.214 231 G C 1.694 176.514 174.900 -0.134 0.000 1.177 231 G CA 0.927 46.001 45.100 -0.044 0.000 0.794 231 G HN 0.344 nan 8.290 nan 0.000 0.532 232 I N 0.456 120.832 120.570 -0.324 0.000 2.252 232 I HA 0.132 4.305 4.170 0.004 0.000 0.245 232 I C 2.841 178.860 176.117 -0.164 0.000 1.102 232 I CA 1.389 62.483 61.300 -0.344 0.000 1.385 232 I CB -0.774 36.859 38.000 -0.612 0.000 1.064 232 I HN 0.091 nan 8.210 nan 0.000 0.414 233 A N -0.027 122.717 122.820 -0.127 0.000 2.070 233 A HA -0.223 4.100 4.320 0.004 0.000 0.220 233 A C 2.422 180.012 177.584 0.010 0.000 1.159 233 A CA 1.771 53.772 52.037 -0.060 0.000 0.656 233 A CB -0.752 18.190 19.000 -0.097 0.000 0.800 233 A HN 0.656 nan 8.150 nan 0.000 0.453 234 Q N -0.881 118.919 119.800 -0.001 0.000 2.096 234 Q HA -0.033 4.309 4.340 0.004 0.000 0.197 234 Q C 2.392 178.486 176.000 0.156 0.000 0.964 234 Q CA 1.019 56.871 55.803 0.082 0.000 0.838 234 Q CB -0.264 28.491 28.738 0.029 0.000 0.906 234 Q HN 0.654 nan 8.270 nan 0.000 0.444 235 A N 1.082 123.936 122.820 0.056 0.000 1.849 235 A HA -0.228 4.094 4.320 0.004 0.000 0.217 235 A C 2.041 179.655 177.584 0.050 0.000 1.202 235 A CA 1.523 53.576 52.037 0.028 0.000 0.629 235 A CB -1.077 17.909 19.000 -0.024 0.000 0.834 235 A HN 0.404 nan 8.150 nan 0.000 0.447 236 L N -2.704 118.549 121.223 0.050 0.000 2.081 236 L HA -0.257 4.085 4.340 0.004 0.000 0.212 236 L C 2.516 179.455 176.870 0.116 0.000 1.080 236 L CA 1.837 56.723 54.840 0.076 0.000 0.754 236 L CB -0.594 41.505 42.059 0.066 0.000 0.893 236 L HN 0.729 nan 8.230 nan 0.000 0.433 237 W N 0.891 122.173 121.300 -0.031 0.000 2.335 237 W HA -0.260 4.403 4.660 0.004 0.000 0.311 237 W C 2.510 179.018 176.519 -0.018 0.000 1.213 237 W CA 1.905 59.234 57.345 -0.026 0.000 1.274 237 W CB -0.229 29.208 29.460 -0.038 0.000 1.148 237 W HN 0.109 nan 8.180 nan 0.000 0.498 238 A N -0.243 122.583 122.820 0.009 0.000 2.168 238 A HA 0.263 4.585 4.320 0.004 0.000 0.215 238 A C 1.774 179.290 177.584 -0.113 0.000 1.152 238 A CA 1.402 53.373 52.037 -0.111 0.000 0.716 238 A CB -1.235 17.764 19.000 -0.003 0.000 0.794 238 A HN 0.991 nan 8.150 nan 0.000 0.465 239 G N -1.032 107.732 108.800 -0.061 0.000 2.160 239 G HA2 -0.229 3.733 3.960 0.004 0.000 0.244 239 G HA3 -0.229 3.733 3.960 0.004 0.000 0.244 239 G C 0.582 175.483 174.900 0.001 0.000 1.022 239 G CA 0.607 45.703 45.100 -0.007 0.000 0.741 239 G HN 0.360 nan 8.290 nan 0.000 0.508 240 K N -0.911 119.446 120.400 -0.073 0.000 2.374 240 K HA 0.279 4.602 4.320 0.004 0.000 0.202 240 K C 0.793 177.260 176.600 -0.221 0.000 1.040 240 K CA -0.403 55.716 56.287 -0.280 0.000 1.085 240 K CB 0.624 32.983 32.500 -0.235 0.000 0.873 240 K HN 0.475 nan 8.250 nan 0.000 0.539 241 L N 1.685 122.923 121.223 0.025 0.000 2.342 241 L HA 0.196 4.539 4.340 0.004 0.000 0.285 241 L C 0.053 177.150 176.870 0.379 0.000 1.095 241 L CA 0.276 55.175 54.840 0.098 0.000 0.843 241 L CB -0.097 41.973 42.059 0.019 0.000 1.201 241 L HN -0.098 nan 8.230 nan 0.000 0.445 242 F N 4.074 124.134 119.950 0.183 0.000 2.678 242 F HA 0.347 4.876 4.527 0.004 0.000 0.305 242 F C 0.747 176.746 175.800 0.332 0.000 1.090 242 F CA -0.227 57.906 58.000 0.221 0.000 1.272 242 F CB -0.562 38.536 39.000 0.164 0.000 1.060 242 F HN 0.632 nan 8.300 nan 0.000 0.576 243 H N -1.385 117.909 119.070 0.374 0.000 2.919 243 H HA 0.364 4.923 4.556 0.005 0.000 0.270 243 H C -1.814 173.613 175.328 0.165 0.000 1.412 243 H CA -0.656 55.568 56.048 0.292 0.000 1.261 243 H CB 1.409 31.286 29.762 0.192 0.000 1.850 243 H HN -0.030 nan 8.280 nan 0.000 0.478 244 I N 1.980 122.430 120.570 -0.201 0.000 2.841 244 I HA 0.235 4.408 4.170 0.004 0.000 0.298 244 I C -1.598 174.483 176.117 -0.060 0.000 1.304 244 I CA -0.449 60.797 61.300 -0.090 0.000 1.019 244 I CB 2.105 39.945 38.000 -0.267 0.000 1.282 244 I HN 0.433 nan 8.210 nan 0.000 0.432 245 D N 7.356 127.778 120.400 0.038 0.000 2.453 245 D HA 0.442 5.084 4.640 0.004 0.000 0.238 245 D C -1.129 175.093 176.300 -0.130 0.000 1.088 245 D CA -0.048 53.946 54.000 -0.010 0.000 0.854 245 D CB 1.653 42.487 40.800 0.057 0.000 1.076 245 D HN 0.130 nan 8.370 nan 0.000 0.533 246 L N 3.891 124.996 121.223 -0.198 0.000 2.272 246 L HA 0.502 4.845 4.340 0.004 0.000 0.289 246 L C 0.150 177.076 176.870 0.093 0.000 1.032 246 L CA -0.502 54.233 54.840 -0.176 0.000 0.810 246 L CB 0.291 42.013 42.059 -0.561 0.000 1.205 246 L HN 0.463 nan 8.230 nan 0.000 0.422 247 N N 1.300 120.090 118.700 0.150 0.000 3.339 247 N HA 0.637 5.379 4.740 0.004 0.000 0.275 247 N C -0.765 174.827 175.510 0.136 0.000 1.514 247 N CA -0.525 52.625 53.050 0.167 0.000 0.879 247 N CB 0.995 39.518 38.487 0.059 0.000 1.557 247 N HN 0.431 nan 8.380 nan 0.000 0.524 248 G N -1.599 107.239 108.800 0.063 0.000 2.537 248 G HA2 0.607 4.570 3.960 0.004 0.000 0.308 248 G HA3 0.607 4.570 3.960 0.004 0.000 0.308 248 G C -1.498 173.375 174.900 -0.045 0.000 1.237 248 G CA -0.364 44.734 45.100 -0.003 0.000 0.968 248 G HN 0.780 nan 8.290 nan 0.000 0.481 249 Q N -0.819 118.939 119.800 -0.070 0.000 2.435 249 Q HA 0.580 4.923 4.340 0.004 0.000 0.282 249 Q C -1.211 174.732 176.000 -0.095 0.000 1.020 249 Q CA -0.560 55.184 55.803 -0.097 0.000 0.820 249 Q CB 1.987 30.660 28.738 -0.109 0.000 1.436 249 Q HN 0.478 nan 8.270 nan 0.000 0.395 250 S N 2.460 118.090 115.700 -0.117 0.000 2.891 250 S HA 0.646 5.118 4.470 0.004 0.000 0.186 250 S C 0.037 174.576 174.600 -0.102 0.000 1.401 250 S CA 0.568 58.709 58.200 -0.098 0.000 1.035 250 S CB -0.906 62.242 63.200 -0.087 0.000 1.293 250 S HN 1.247 nan 8.310 nan 0.000 0.493 251 G N 2.744 111.493 108.800 -0.085 0.000 2.877 251 G HA2 -0.239 3.723 3.960 0.004 0.000 0.279 251 G HA3 -0.239 3.723 3.960 0.004 0.000 0.279 251 G C -0.362 174.484 174.900 -0.090 0.000 1.431 251 G CA -0.509 44.548 45.100 -0.071 0.000 0.883 251 G HN 0.694 nan 8.290 nan 0.000 0.547 252 I N 2.238 122.769 120.570 -0.066 0.000 3.076 252 I HA 0.185 4.358 4.170 0.004 0.000 0.287 252 I C 1.209 177.275 176.117 -0.084 0.000 1.204 252 I CA 1.835 63.098 61.300 -0.061 0.000 1.370 252 I CB -0.554 37.427 38.000 -0.032 0.000 1.444 252 I HN 0.861 nan 8.210 nan 0.000 0.549 253 K N 5.419 125.741 120.400 -0.129 0.000 2.260 253 K HA 0.272 4.595 4.320 0.004 0.000 0.254 253 K C -0.986 175.494 176.600 -0.200 0.000 0.757 253 K CA -0.930 55.252 56.287 -0.174 0.000 0.605 253 K CB 0.668 33.002 32.500 -0.277 0.000 1.374 253 K HN 0.165 nan 8.250 nan 0.000 0.346 254 Y N 0.632 120.940 120.300 0.014 0.000 2.299 254 Y HA 0.402 4.954 4.550 0.004 0.000 0.335 254 Y C 0.020 175.918 175.900 -0.003 0.000 1.287 254 Y CA -0.816 57.293 58.100 0.014 0.000 1.424 254 Y CB 0.023 38.508 38.460 0.041 0.000 1.326 254 Y HN 0.539 nan 8.280 nan 0.000 0.567 255 D N 1.209 121.681 120.400 0.121 0.000 2.434 255 D HA 0.020 4.662 4.640 0.004 0.000 0.252 255 D C 0.161 176.526 176.300 0.108 0.000 1.185 255 D CA 0.496 54.523 54.000 0.045 0.000 0.886 255 D CB 0.919 41.738 40.800 0.031 0.000 1.148 255 D HN 0.748 nan 8.370 nan 0.000 0.483 256 Q N 1.654 121.439 119.800 -0.024 0.000 2.274 256 Q HA 0.053 4.396 4.340 0.004 0.000 0.198 256 Q C -0.222 175.750 176.000 -0.046 0.000 0.955 256 Q CA 0.010 55.824 55.803 0.017 0.000 0.859 256 Q CB 0.533 29.228 28.738 -0.072 0.000 0.956 256 Q HN 0.481 nan 8.270 nan 0.000 0.516 257 D N 0.423 120.786 120.400 -0.061 0.000 2.760 257 D HA -0.116 4.527 4.640 0.004 0.000 0.244 257 D C -0.977 175.316 176.300 -0.010 0.000 1.096 257 D CA 0.463 54.424 54.000 -0.065 0.000 0.716 257 D CB -1.279 39.432 40.800 -0.148 0.000 1.075 257 D HN 0.171 nan 8.370 nan 0.000 0.434 258 L N -0.594 120.640 121.223 0.019 0.000 2.479 258 L HA 0.341 4.684 4.340 0.004 0.000 0.248 258 L C 1.679 178.628 176.870 0.132 0.000 1.205 258 L CA -0.556 54.319 54.840 0.058 0.000 0.817 258 L CB 0.440 42.503 42.059 0.006 0.000 1.162 258 L HN 0.006 nan 8.230 nan 0.000 0.486 259 R N -0.028 120.534 120.500 0.103 0.000 2.784 259 R HA 0.057 4.399 4.340 0.004 0.000 0.266 259 R C -0.606 175.664 176.300 -0.049 0.000 1.044 259 R CA -0.318 55.764 56.100 -0.030 0.000 1.151 259 R CB 0.352 30.593 30.300 -0.098 0.000 1.037 259 R HN 0.361 nan 8.270 nan 0.000 0.478 260 F N 1.810 121.573 119.950 -0.312 0.000 2.456 260 F HA 0.341 4.870 4.527 0.004 0.000 0.358 260 F C 1.056 176.759 175.800 -0.163 0.000 1.095 260 F CA 1.074 58.970 58.000 -0.173 0.000 1.216 260 F CB 1.086 40.055 39.000 -0.052 0.000 1.125 260 F HN 0.759 nan 8.300 nan 0.000 0.549 261 G N 3.367 111.623 108.800 -0.907 0.000 2.254 261 G HA2 -0.121 3.841 3.960 0.004 0.000 0.225 261 G HA3 -0.121 3.841 3.960 0.004 0.000 0.225 261 G C 0.265 174.950 174.900 -0.358 0.000 1.003 261 G CA -0.068 44.609 45.100 -0.706 0.000 0.622 261 G HN 1.258 nan 8.290 nan 0.000 0.507 262 A N 0.094 122.768 122.820 -0.244 0.000 2.313 262 A HA 0.827 5.149 4.320 0.004 0.000 0.261 262 A C 1.978 179.493 177.584 -0.115 0.000 1.090 262 A CA 1.871 53.822 52.037 -0.143 0.000 0.807 262 A CB 0.119 19.064 19.000 -0.091 0.000 1.055 262 A HN 2.480 nan 8.150 nan 0.000 0.492 263 G N 0.143 108.890 108.800 -0.088 0.000 2.536 263 G HA2 -0.254 3.709 3.960 0.004 0.000 0.277 263 G HA3 -0.254 3.709 3.960 0.004 0.000 0.277 263 G C 0.138 174.993 174.900 -0.075 0.000 1.155 263 G CA 0.561 45.616 45.100 -0.075 0.000 0.960 263 G HN 1.174 nan 8.290 nan 0.000 0.544 264 D N 1.931 122.294 120.400 -0.061 0.000 2.508 264 D HA 0.330 4.972 4.640 0.004 0.000 0.224 264 D C 1.895 178.164 176.300 -0.053 0.000 1.171 264 D CA -0.024 53.952 54.000 -0.041 0.000 1.006 264 D CB 0.072 40.866 40.800 -0.011 0.000 1.073 264 D HN 0.405 nan 8.370 nan 0.000 0.513 265 L N 3.080 124.248 121.223 -0.091 0.000 2.043 265 L HA -0.198 4.144 4.340 0.004 0.000 0.212 265 L C 2.410 179.234 176.870 -0.076 0.000 1.075 265 L CA 1.139 55.902 54.840 -0.128 0.000 0.752 265 L CB 0.062 42.033 42.059 -0.147 0.000 0.891 265 L HN 0.347 nan 8.230 nan 0.000 0.432 266 R N -0.895 119.590 120.500 -0.024 0.000 2.090 266 R HA -0.092 4.250 4.340 0.004 0.000 0.228 266 R C 2.114 178.526 176.300 0.187 0.000 1.110 266 R CA 1.143 57.260 56.100 0.029 0.000 0.973 266 R CB -0.232 30.125 30.300 0.094 0.000 0.869 266 R HN 0.391 nan 8.270 nan 0.000 0.440 267 A N 0.533 123.463 122.820 0.184 0.000 2.119 267 A HA 0.029 4.352 4.320 0.004 0.000 0.217 267 A C 2.124 179.851 177.584 0.238 0.000 1.153 267 A CA 1.261 53.453 52.037 0.259 0.000 0.692 267 A CB -0.190 18.922 19.000 0.185 0.000 0.799 267 A HN 0.375 nan 8.150 nan 0.000 0.458 268 A N -0.731 122.162 122.820 0.121 0.000 1.872 268 A HA 0.075 4.397 4.320 0.004 0.000 0.214 268 A C 1.934 179.587 177.584 0.114 0.000 1.187 268 A CA 1.351 53.444 52.037 0.094 0.000 0.614 268 A CB -0.697 18.147 19.000 -0.259 0.000 0.826 268 A HN 0.627 nan 8.150 nan 0.000 0.442 269 F N -0.641 119.216 119.950 -0.156 0.000 2.095 269 F HA -0.202 4.327 4.527 0.004 0.000 0.298 269 F C 2.005 177.650 175.800 -0.258 0.000 1.104 269 F CA 1.625 59.438 58.000 -0.311 0.000 1.232 269 F CB -0.603 38.057 39.000 -0.566 0.000 0.987 269 F HN 0.415 nan 8.300 nan 0.000 0.475 270 W N -0.443 120.790 121.300 -0.112 0.000 2.467 270 W HA -0.094 4.570 4.660 0.007 0.000 0.275 270 W C 2.127 178.572 176.519 -0.124 0.000 1.239 270 W CA 0.361 57.598 57.345 -0.181 0.000 1.266 270 W CB -0.280 29.171 29.460 -0.015 0.000 1.112 270 W HN 0.151 nan 8.180 nan 0.000 0.576 271 L N 0.039 121.377 121.223 0.193 0.000 1.982 271 L HA -0.135 4.208 4.340 0.004 0.000 0.206 271 L C 2.227 179.135 176.870 0.063 0.000 1.078 271 L CA 1.870 56.805 54.840 0.157 0.000 0.749 271 L CB -1.431 40.816 42.059 0.313 0.000 0.894 271 L HN -0.157 nan 8.230 nan 0.000 0.436 272 V N 0.720 120.658 119.914 0.040 0.000 2.250 272 V HA -0.424 3.699 4.120 0.004 0.000 0.250 272 V C 2.361 178.372 176.094 -0.138 0.000 1.060 272 V CA 2.260 64.496 62.300 -0.107 0.000 1.030 272 V CB -1.185 30.466 31.823 -0.286 0.000 0.643 272 V HN 0.738 nan 8.190 nan 0.000 0.445 273 D N -0.173 120.064 120.400 -0.272 0.000 2.242 273 D HA -0.287 4.356 4.640 0.004 0.000 0.193 273 D C 2.030 178.288 176.300 -0.069 0.000 1.005 273 D CA 2.308 56.144 54.000 -0.274 0.000 0.856 273 D CB -0.325 40.163 40.800 -0.520 0.000 1.001 273 D HN 0.211 nan 8.370 nan 0.000 0.452 274 L N 0.123 121.339 121.223 -0.011 0.000 2.064 274 L HA -0.208 4.135 4.340 0.004 0.000 0.216 274 L C 2.262 179.152 176.870 0.034 0.000 1.077 274 L CA 1.733 56.585 54.840 0.021 0.000 0.766 274 L CB -0.754 41.312 42.059 0.013 0.000 0.890 274 L HN 0.389 nan 8.230 nan 0.000 0.435 275 L N -1.170 120.082 121.223 0.048 0.000 2.093 275 L HA -0.142 4.201 4.340 0.004 0.000 0.208 275 L C 2.592 179.552 176.870 0.151 0.000 1.085 275 L CA 0.995 55.904 54.840 0.115 0.000 0.755 275 L CB -0.600 41.555 42.059 0.160 0.000 0.904 275 L HN 0.315 nan 8.230 nan 0.000 0.435 276 E N -0.406 119.860 120.200 0.110 0.000 2.106 276 E HA -0.137 4.215 4.350 0.004 0.000 0.192 276 E C 2.118 178.760 176.600 0.070 0.000 0.984 276 E CA 1.588 58.045 56.400 0.095 0.000 0.806 276 E CB -0.276 29.465 29.700 0.068 0.000 0.750 276 E HN 0.447 nan 8.360 nan 0.000 0.458 277 T N 0.889 115.477 114.554 0.056 0.000 2.894 277 T HA 0.054 4.407 4.350 0.004 0.000 0.258 277 T C 1.710 176.445 174.700 0.059 0.000 1.043 277 T CA 1.080 63.213 62.100 0.054 0.000 1.141 277 T CB -0.045 68.855 68.868 0.054 0.000 0.873 277 T HN 0.200 nan 8.240 nan 0.000 0.449 278 A N 0.904 123.763 122.820 0.065 0.000 2.276 278 A HA 0.508 4.830 4.320 0.004 0.000 0.212 278 A C 1.592 179.228 177.584 0.087 0.000 1.230 278 A CA 0.387 52.466 52.037 0.070 0.000 0.844 278 A CB -1.202 17.837 19.000 0.065 0.000 0.860 278 A HN 0.642 nan 8.150 nan 0.000 0.486 279 G N -0.457 108.393 108.800 0.083 0.000 2.386 279 G HA2 -0.315 3.647 3.960 0.004 0.000 0.295 279 G HA3 -0.315 3.647 3.960 0.004 0.000 0.295 279 G C -0.035 174.935 174.900 0.116 0.000 0.979 279 G CA 0.492 45.638 45.100 0.077 0.000 1.193 279 G HN 1.042 nan 8.290 nan 0.000 0.508 280 Y N 0.157 120.462 120.300 0.009 0.000 2.497 280 Y HA 0.331 4.883 4.550 0.004 0.000 0.334 280 Y C 1.379 177.263 175.900 -0.027 0.000 1.199 280 Y CA 0.209 58.308 58.100 -0.002 0.000 1.425 280 Y CB 0.765 39.224 38.460 -0.002 0.000 1.291 280 Y HN 0.528 nan 8.280 nan 0.000 0.562 281 E N 2.910 122.847 120.200 -0.438 0.000 2.473 281 E HA 0.241 4.593 4.350 0.004 0.000 0.204 281 E C 1.034 177.236 176.600 -0.663 0.000 0.994 281 E CA 0.199 56.345 56.400 -0.423 0.000 0.945 281 E CB 0.090 29.650 29.700 -0.233 0.000 0.990 281 E HN 0.754 nan 8.360 nan 0.000 0.493 282 G N 2.961 111.023 108.800 -1.230 0.000 2.661 282 G HA2 0.154 4.117 3.960 0.004 0.000 0.272 282 G HA3 0.154 4.117 3.960 0.004 0.000 0.272 282 G C -2.417 172.029 174.900 -0.756 0.000 1.296 282 G CA -0.868 43.589 45.100 -1.073 0.000 0.998 282 G HN 0.032 nan 8.290 nan 0.000 0.553 283 P HA 0.333 nan 4.420 nan 0.000 0.293 283 P C -0.603 176.541 177.300 -0.260 0.000 1.313 283 P CA -0.757 62.165 63.100 -0.297 0.000 0.787 283 P CB 1.068 32.703 31.700 -0.108 0.000 0.910 284 R N 2.098 122.401 120.500 -0.329 0.000 3.206 284 R HA 0.073 4.416 4.340 0.004 0.000 0.209 284 R C 0.683 176.568 176.300 -0.692 0.000 1.632 284 R CA 0.070 55.889 56.100 -0.469 0.000 1.234 284 R CB -1.663 28.325 30.300 -0.519 0.000 1.270 284 R HN 0.531 nan 8.270 nan 0.000 0.665 285 H N 2.032 120.689 119.070 -0.689 0.000 2.610 285 H HA 0.128 4.686 4.556 0.004 0.000 0.336 285 H C -0.764 174.093 175.328 -0.786 0.000 1.087 285 H CA -0.292 55.392 56.048 -0.607 0.000 1.405 285 H CB 0.534 30.104 29.762 -0.320 0.000 1.460 285 H HN 0.154 nan 8.280 nan 0.000 0.538 286 F N 3.275 122.723 119.950 -0.837 0.000 2.402 286 F HA 0.123 4.652 4.527 0.004 0.000 0.355 286 F C 0.175 175.659 175.800 -0.527 0.000 1.123 286 F CA -0.939 56.676 58.000 -0.641 0.000 1.021 286 F CB 1.336 39.988 39.000 -0.579 0.000 1.160 286 F HN 0.525 nan 8.300 nan 0.000 0.451 287 D N 5.219 125.564 120.400 -0.093 0.000 2.432 287 D HA 0.249 4.892 4.640 0.004 0.000 0.265 287 D C -1.193 175.211 176.300 0.173 0.000 1.160 287 D CA -0.185 53.854 54.000 0.065 0.000 0.911 287 D CB 0.130 41.056 40.800 0.209 0.000 1.052 287 D HN 0.181 nan 8.370 nan 0.000 0.508 288 F N 0.395 120.328 119.950 -0.029 0.000 2.611 288 F HA 0.756 5.286 4.527 0.005 0.000 0.324 288 F C -1.293 174.449 175.800 -0.096 0.000 1.061 288 F CA -1.144 56.821 58.000 -0.059 0.000 0.954 288 F CB 1.340 40.317 39.000 -0.039 0.000 1.301 288 F HN -0.186 nan 8.300 nan 0.000 0.482 289 K N 3.018 122.983 120.400 -0.725 0.000 2.463 289 K HA 0.436 4.758 4.320 0.004 0.000 0.255 289 K C -2.863 173.358 176.600 -0.632 0.000 0.942 289 K CA -1.977 53.797 56.287 -0.855 0.000 0.814 289 K CB 1.839 33.728 32.500 -1.018 0.000 1.122 289 K HN 0.371 nan 8.250 nan 0.000 0.425 290 P HA 0.052 nan 4.420 nan 0.000 0.271 290 P C -2.462 174.883 177.300 0.075 0.000 1.226 290 P CA -1.212 61.828 63.100 -0.101 0.000 0.765 290 P CB -0.160 31.478 31.700 -0.102 0.000 0.835 291 P HA -0.054 nan 4.420 nan 0.000 0.266 291 P C 0.952 178.404 177.300 0.253 0.000 1.193 291 P CA 0.127 63.352 63.100 0.209 0.000 0.770 291 P CB 0.657 32.428 31.700 0.119 0.000 0.836 292 R N 1.203 121.902 120.500 0.331 0.000 2.328 292 R HA -0.044 4.298 4.340 0.004 0.000 0.207 292 R C 0.847 177.176 176.300 0.050 0.000 1.056 292 R CA 1.409 57.578 56.100 0.115 0.000 1.016 292 R CB -1.287 29.033 30.300 0.032 0.000 0.872 292 R HN 0.425 nan 8.270 nan 0.000 0.471 293 T N -1.567 113.028 114.554 0.069 0.000 3.054 293 T HA 0.065 4.418 4.350 0.004 0.000 0.259 293 T C 0.519 175.239 174.700 0.034 0.000 1.092 293 T CA 0.150 62.274 62.100 0.041 0.000 1.121 293 T CB 0.147 69.040 68.868 0.042 0.000 0.912 293 T HN 0.102 nan 8.240 nan 0.000 0.489 294 E N 3.249 123.475 120.200 0.042 0.000 2.001 294 E HA 0.138 4.491 4.350 0.004 0.000 0.279 294 E C 0.068 176.673 176.600 0.008 0.000 1.045 294 E CA -0.239 56.178 56.400 0.029 0.000 0.833 294 E CB 0.399 30.117 29.700 0.030 0.000 1.077 294 E HN 0.429 nan 8.360 nan 0.000 0.397 295 D N 2.103 122.515 120.400 0.019 0.000 2.328 295 D HA -0.247 4.396 4.640 0.004 0.000 0.230 295 D C 1.012 177.357 176.300 0.075 0.000 1.328 295 D CA 0.264 54.296 54.000 0.054 0.000 0.887 295 D CB 0.459 41.300 40.800 0.069 0.000 1.250 295 D HN 0.314 nan 8.370 nan 0.000 0.527 296 F N 0.948 120.906 119.950 0.015 0.000 2.011 296 F HA -0.195 4.334 4.527 0.004 0.000 0.296 296 F C 1.254 177.099 175.800 0.076 0.000 1.144 296 F CA 1.872 59.905 58.000 0.056 0.000 1.185 296 F CB -0.221 38.858 39.000 0.131 0.000 0.961 296 F HN 0.272 nan 8.300 nan 0.000 0.485 297 D N -0.327 120.227 120.400 0.257 0.000 2.317 297 D HA 0.379 5.022 4.640 0.004 0.000 0.252 297 D C 0.601 176.922 176.300 0.034 0.000 1.174 297 D CA 1.049 55.142 54.000 0.156 0.000 0.866 297 D CB 1.104 42.057 40.800 0.254 0.000 1.127 297 D HN 0.568 nan 8.370 nan 0.000 0.467 298 G N 2.512 111.270 108.800 -0.070 0.000 4.373 298 G HA2 -0.205 3.758 3.960 0.004 0.000 0.195 298 G HA3 -0.205 3.758 3.960 0.004 0.000 0.195 298 G C 1.227 176.026 174.900 -0.167 0.000 1.377 298 G CA 0.315 45.380 45.100 -0.059 0.000 0.858 298 G HN 0.436 nan 8.290 nan 0.000 0.307 299 V N 1.112 120.806 119.914 -0.366 0.000 2.218 299 V HA -0.266 3.856 4.120 0.004 0.000 0.251 299 V C 2.452 178.156 176.094 -0.650 0.000 1.057 299 V CA 3.107 65.004 62.300 -0.671 0.000 1.022 299 V CB -0.963 30.195 31.823 -1.108 0.000 0.645 299 V HN 0.596 nan 8.190 nan 0.000 0.451 300 W N -0.123 121.067 121.300 -0.184 0.000 2.388 300 W HA 0.036 4.698 4.660 0.003 0.000 0.294 300 W C 2.617 179.069 176.519 -0.111 0.000 1.212 300 W CA 1.029 58.270 57.345 -0.174 0.000 1.271 300 W CB -0.921 28.416 29.460 -0.205 0.000 1.126 300 W HN 0.223 nan 8.180 nan 0.000 0.535 301 A N 0.048 122.887 122.820 0.032 0.000 1.865 301 A HA -0.261 4.061 4.320 0.004 0.000 0.217 301 A C 2.111 179.673 177.584 -0.035 0.000 1.191 301 A CA 2.377 54.424 52.037 0.016 0.000 0.623 301 A CB -1.378 17.630 19.000 0.014 0.000 0.826 301 A HN 0.195 nan 8.150 nan 0.000 0.444 302 S N -0.808 114.873 115.700 -0.032 0.000 2.382 302 S HA -0.033 4.440 4.470 0.004 0.000 0.228 302 S C 2.190 176.655 174.600 -0.226 0.000 1.027 302 S CA 1.428 59.619 58.200 -0.014 0.000 0.991 302 S CB -0.484 62.847 63.200 0.219 0.000 0.823 302 S HN 0.806 nan 8.310 nan 0.000 0.469 303 A N 1.148 123.867 122.820 -0.168 0.000 1.883 303 A HA 0.053 4.376 4.320 0.004 0.000 0.217 303 A C 2.367 179.790 177.584 -0.268 0.000 1.186 303 A CA 1.999 53.832 52.037 -0.340 0.000 0.624 303 A CB -1.213 17.628 19.000 -0.265 0.000 0.822 303 A HN 0.667 nan 8.150 nan 0.000 0.444 304 A N -0.855 121.882 122.820 -0.137 0.000 1.970 304 A HA 0.264 4.587 4.320 0.004 0.000 0.216 304 A C 2.357 179.864 177.584 -0.128 0.000 1.170 304 A CA 1.554 53.553 52.037 -0.063 0.000 0.645 304 A CB -1.196 17.813 19.000 0.015 0.000 0.816 304 A HN 0.706 nan 8.150 nan 0.000 0.447 305 G N -0.570 108.121 108.800 -0.181 0.000 2.418 305 G HA2 -0.282 3.680 3.960 0.004 0.000 0.217 305 G HA3 -0.282 3.680 3.960 0.004 0.000 0.217 305 G C 1.580 176.296 174.900 -0.306 0.000 1.158 305 G CA 1.282 46.263 45.100 -0.198 0.000 0.771 305 G HN 0.483 nan 8.290 nan 0.000 0.545 306 C N 0.570 119.566 119.300 -0.506 0.000 2.375 306 C HA -0.159 4.304 4.460 0.004 0.000 0.274 306 C C 3.064 177.644 174.990 -0.682 0.000 1.190 306 C CA 1.654 60.155 59.018 -0.862 0.000 1.775 306 C CB -0.824 26.078 27.740 -1.396 0.000 2.067 306 C HN 0.513 nan 8.230 nan 0.000 0.463 307 M N -0.790 118.537 119.600 -0.455 0.000 2.325 307 M HA -0.018 4.465 4.480 0.004 0.000 0.265 307 M C 2.335 178.601 176.300 -0.056 0.000 1.094 307 M CA 1.066 56.145 55.300 -0.368 0.000 1.161 307 M CB -0.671 31.755 32.600 -0.289 0.000 1.358 307 M HN 0.254 nan 8.290 nan 0.000 0.446 308 R N 1.391 121.879 120.500 -0.021 0.000 2.119 308 R HA -0.188 4.155 4.340 0.004 0.000 0.246 308 R C 1.534 177.792 176.300 -0.069 0.000 1.146 308 R CA 2.365 58.478 56.100 0.021 0.000 0.962 308 R CB -0.356 29.944 30.300 0.001 0.000 0.863 308 R HN 0.462 nan 8.270 nan 0.000 0.442 309 N N -1.396 117.249 118.700 -0.092 0.000 2.188 309 N HA -0.198 4.544 4.740 0.004 0.000 0.184 309 N C 1.366 176.890 175.510 0.024 0.000 1.018 309 N CA 1.261 54.239 53.050 -0.120 0.000 0.858 309 N CB -0.154 38.189 38.487 -0.241 0.000 0.989 309 N HN 0.253 nan 8.380 nan 0.000 0.426 310 Y N 0.488 120.908 120.300 0.200 0.000 2.420 310 Y HA 0.081 4.633 4.550 0.004 0.000 0.292 310 Y C 1.617 177.686 175.900 0.282 0.000 1.119 310 Y CA 0.606 58.963 58.100 0.428 0.000 1.229 310 Y CB 0.113 38.840 38.460 0.446 0.000 1.026 310 Y HN -0.035 nan 8.280 nan 0.000 0.554 311 L N -0.022 121.424 121.223 0.371 0.000 2.095 311 L HA -0.131 4.212 4.340 0.004 0.000 0.204 311 L C 2.188 179.091 176.870 0.055 0.000 1.080 311 L CA 1.335 56.379 54.840 0.339 0.000 0.759 311 L CB -0.793 41.550 42.059 0.474 0.000 0.914 311 L HN 0.231 nan 8.230 nan 0.000 0.439 312 I N -1.291 119.110 120.570 -0.281 0.000 2.193 312 I HA -0.282 3.891 4.170 0.004 0.000 0.240 312 I C 2.350 178.376 176.117 -0.152 0.000 1.084 312 I CA 1.162 62.159 61.300 -0.505 0.000 1.365 312 I CB -0.717 36.908 38.000 -0.625 0.000 1.064 312 I HN 0.158 nan 8.210 nan 0.000 0.410 313 L N 0.908 122.056 121.223 -0.126 0.000 2.043 313 L HA -0.234 4.109 4.340 0.004 0.000 0.212 313 L C 2.696 179.544 176.870 -0.037 0.000 1.075 313 L CA 1.346 56.161 54.840 -0.042 0.000 0.752 313 L CB -0.892 41.118 42.059 -0.081 0.000 0.891 313 L HN 0.274 nan 8.230 nan 0.000 0.432 314 K N 0.188 120.534 120.400 -0.091 0.000 2.218 314 K HA -0.245 4.077 4.320 0.004 0.000 0.205 314 K C 1.494 178.120 176.600 0.043 0.000 1.046 314 K CA 1.909 58.166 56.287 -0.050 0.000 0.933 314 K CB -0.096 32.452 32.500 0.080 0.000 0.728 314 K HN 0.316 nan 8.250 nan 0.000 0.454 315 D N -0.376 120.074 120.400 0.083 0.000 2.290 315 D HA -0.002 4.640 4.640 0.004 0.000 0.224 315 D C 1.893 178.235 176.300 0.069 0.000 0.967 315 D CA 0.643 54.718 54.000 0.125 0.000 0.893 315 D CB 0.249 41.185 40.800 0.227 0.000 1.037 315 D HN 0.037 nan 8.370 nan 0.000 0.477 316 R N 0.719 121.268 120.500 0.083 0.000 2.096 316 R HA 0.005 4.348 4.340 0.004 0.000 0.235 316 R C 2.065 178.401 176.300 0.060 0.000 1.127 316 R CA 1.164 57.255 56.100 -0.015 0.000 0.968 316 R CB -0.860 29.578 30.300 0.228 0.000 0.861 316 R HN 0.171 nan 8.270 nan 0.000 0.440 317 A N 1.192 124.157 122.820 0.242 0.000 2.067 317 A HA 0.164 4.487 4.320 0.004 0.000 0.217 317 A C 2.341 179.981 177.584 0.094 0.000 1.156 317 A CA 1.134 53.230 52.037 0.098 0.000 0.683 317 A CB -0.256 18.434 19.000 -0.516 0.000 0.808 317 A HN 0.330 nan 8.150 nan 0.000 0.455 318 A N 0.270 123.124 122.820 0.056 0.000 1.841 318 A HA 0.309 4.631 4.320 0.004 0.000 0.214 318 A C 1.954 179.569 177.584 0.051 0.000 1.195 318 A CA 1.352 53.422 52.037 0.055 0.000 0.611 318 A CB -0.921 18.113 19.000 0.056 0.000 0.835 318 A HN 1.104 nan 8.150 nan 0.000 0.443 319 A N -2.096 120.728 122.820 0.008 0.000 2.916 319 A HA 0.476 4.799 4.320 0.004 0.000 0.254 319 A C 0.591 178.161 177.584 -0.024 0.000 1.544 319 A CA 0.278 52.294 52.037 -0.035 0.000 1.224 319 A CB -0.811 18.130 19.000 -0.099 0.000 1.012 319 A HN 0.752 nan 8.150 nan 0.000 0.636 320 F N -1.181 118.732 119.950 -0.063 0.000 2.244 320 F HA 0.240 4.768 4.527 0.002 0.000 0.272 320 F C 1.594 177.416 175.800 0.037 0.000 0.882 320 F CA 0.151 58.148 58.000 -0.006 0.000 1.101 320 F CB 0.261 39.309 39.000 0.080 0.000 1.097 320 F HN 0.140 nan 8.300 nan 0.000 0.762 321 R N 1.126 121.609 120.500 -0.029 0.000 2.189 321 R HA 0.213 4.555 4.340 0.004 0.000 0.218 321 R C 1.488 177.734 176.300 -0.090 0.000 1.074 321 R CA 0.976 57.038 56.100 -0.063 0.000 0.991 321 R CB -0.959 29.397 30.300 0.094 0.000 0.883 321 R HN 0.371 nan 8.270 nan 0.000 0.457 322 A N 0.800 123.579 122.820 -0.068 0.000 2.423 322 A HA 0.031 4.353 4.320 0.004 0.000 0.246 322 A C -0.031 177.515 177.584 -0.064 0.000 1.278 322 A CA -0.374 51.636 52.037 -0.044 0.000 0.903 322 A CB 0.054 19.048 19.000 -0.010 0.000 0.997 322 A HN -0.029 nan 8.150 nan 0.000 0.510 323 D N 0.297 120.623 120.400 -0.123 0.000 2.295 323 D HA 0.292 4.935 4.640 0.004 0.000 0.248 323 D C -1.817 174.433 176.300 -0.083 0.000 1.154 323 D CA -2.073 51.869 54.000 -0.097 0.000 0.857 323 D CB 1.608 42.327 40.800 -0.135 0.000 1.117 323 D HN -0.022 nan 8.370 nan 0.000 0.468 324 P HA -0.157 nan 4.420 nan 0.000 0.213 324 P C 1.244 178.531 177.300 -0.022 0.000 1.170 324 P CA 0.839 63.923 63.100 -0.026 0.000 0.898 324 P CB 0.300 31.994 31.700 -0.010 0.000 0.787 325 E N -0.232 119.964 120.200 -0.006 0.000 2.086 325 E HA -0.199 4.153 4.350 0.004 0.000 0.205 325 E C 2.014 178.626 176.600 0.021 0.000 1.027 325 E CA 1.441 57.856 56.400 0.025 0.000 0.830 325 E CB -0.983 28.749 29.700 0.052 0.000 0.751 325 E HN -0.038 nan 8.360 nan 0.000 0.456 326 V N 0.878 120.760 119.914 -0.053 0.000 2.332 326 V HA -0.273 3.849 4.120 0.004 0.000 0.248 326 V C 2.300 178.333 176.094 -0.102 0.000 1.055 326 V CA 2.117 64.331 62.300 -0.144 0.000 1.038 326 V CB -0.503 31.034 31.823 -0.478 0.000 0.651 326 V HN 0.327 nan 8.190 nan 0.000 0.450 327 Q N -0.188 119.559 119.800 -0.088 0.000 2.500 327 Q HA -0.076 4.267 4.340 0.004 0.000 0.213 327 Q C 1.167 177.161 176.000 -0.010 0.000 0.974 327 Q CA 0.613 56.390 55.803 -0.045 0.000 0.918 327 Q CB 0.079 28.794 28.738 -0.037 0.000 0.980 327 Q HN 0.465 nan 8.270 nan 0.000 0.505 328 E N -0.550 119.649 120.200 -0.001 0.000 3.303 328 E HA 0.397 4.750 4.350 0.004 0.000 0.215 328 E C -0.658 175.950 176.600 0.013 0.000 1.181 328 E CA -0.256 56.145 56.400 0.001 0.000 0.998 328 E CB 0.613 30.313 29.700 -0.001 0.000 1.312 328 E HN 0.149 nan 8.360 nan 0.000 0.412 329 A N 3.088 125.926 122.820 0.030 0.000 1.608 329 A HA -0.023 4.300 4.320 0.004 0.000 0.188 329 A C 0.893 178.533 177.584 0.094 0.000 2.043 329 A CA 0.052 52.136 52.037 0.079 0.000 1.646 329 A CB -0.457 18.679 19.000 0.227 0.000 1.588 329 A HN 0.306 nan 8.150 nan 0.000 0.277 330 L N 1.411 122.689 121.223 0.092 0.000 2.005 330 L HA 0.066 4.408 4.340 0.004 0.000 0.207 330 L C 2.397 179.304 176.870 0.061 0.000 1.072 330 L CA 2.485 57.386 54.840 0.103 0.000 0.744 330 L CB -1.015 41.094 42.059 0.083 0.000 0.895 330 L HN 0.499 nan 8.230 nan 0.000 0.433 331 R N -0.841 119.677 120.500 0.029 0.000 2.115 331 R HA -0.035 4.307 4.340 0.004 0.000 0.230 331 R C 2.121 178.414 176.300 -0.012 0.000 1.111 331 R CA 1.099 57.204 56.100 0.010 0.000 0.976 331 R CB -0.616 29.685 30.300 0.001 0.000 0.870 331 R HN 0.381 nan 8.270 nan 0.000 0.445 332 A N 1.173 123.979 122.820 -0.023 0.000 2.067 332 A HA 0.036 4.359 4.320 0.004 0.000 0.219 332 A C 2.005 179.536 177.584 -0.088 0.000 1.158 332 A CA 1.422 53.423 52.037 -0.061 0.000 0.661 332 A CB -0.230 18.718 19.000 -0.087 0.000 0.801 332 A HN 0.354 nan 8.150 nan 0.000 0.452 333 A N -1.586 121.200 122.820 -0.057 0.000 2.379 333 A HA 0.468 4.790 4.320 0.004 0.000 0.236 333 A C 0.913 178.465 177.584 -0.054 0.000 1.272 333 A CA -0.019 51.942 52.037 -0.126 0.000 0.886 333 A CB -0.178 18.820 19.000 -0.003 0.000 0.962 333 A HN 0.332 nan 8.150 nan 0.000 0.504 334 R N -2.172 118.313 120.500 -0.026 0.000 3.416 334 R HA -0.187 4.155 4.340 0.004 0.000 0.263 334 R C 0.357 176.686 176.300 0.048 0.000 1.053 334 R CA 0.609 56.711 56.100 0.004 0.000 0.705 334 R CB -2.594 27.698 30.300 -0.014 0.000 1.124 334 R HN 0.512 nan 8.270 nan 0.000 0.444 335 L N -0.294 120.971 121.223 0.070 0.000 2.492 335 L HA -0.023 4.320 4.340 0.004 0.000 0.223 335 L C 1.927 178.829 176.870 0.054 0.000 1.132 335 L CA 1.281 56.172 54.840 0.085 0.000 0.850 335 L CB -0.058 42.071 42.059 0.116 0.000 0.966 335 L HN 0.370 nan 8.230 nan 0.000 0.454 336 D N -1.225 119.200 120.400 0.041 0.000 2.137 336 D HA -0.217 4.425 4.640 0.004 0.000 0.202 336 D C 1.809 178.125 176.300 0.027 0.000 0.970 336 D CA 1.010 55.028 54.000 0.031 0.000 0.837 336 D CB -0.372 40.442 40.800 0.024 0.000 0.981 336 D HN 0.288 nan 8.370 nan 0.000 0.475 337 Q N -0.631 119.185 119.800 0.027 0.000 2.291 337 Q HA -0.031 4.311 4.340 0.004 0.000 0.205 337 Q C 2.008 178.023 176.000 0.026 0.000 0.970 337 Q CA 0.408 56.226 55.803 0.025 0.000 0.876 337 Q CB -0.100 28.652 28.738 0.023 0.000 0.935 337 Q HN 0.257 nan 8.270 nan 0.000 0.455 338 L N 0.481 121.722 121.223 0.030 0.000 2.141 338 L HA -0.046 4.296 4.340 0.004 0.000 0.209 338 L C 2.029 178.908 176.870 0.015 0.000 1.094 338 L CA 1.758 56.611 54.840 0.022 0.000 0.763 338 L CB -0.585 41.488 42.059 0.023 0.000 0.908 338 L HN 0.064 nan 8.230 nan 0.000 0.437 339 A N -1.524 121.309 122.820 0.022 0.000 2.119 339 A HA -0.034 4.288 4.320 0.004 0.000 0.217 339 A C 1.182 178.780 177.584 0.024 0.000 1.153 339 A CA 0.283 52.334 52.037 0.024 0.000 0.692 339 A CB -0.414 18.603 19.000 0.028 0.000 0.799 339 A HN 0.511 nan 8.150 nan 0.000 0.458 340 Q N 0.099 119.912 119.800 0.021 0.000 2.230 340 Q HA 0.453 4.796 4.340 0.004 0.000 0.248 340 Q C -2.603 173.408 176.000 0.018 0.000 0.915 340 Q CA -1.798 54.017 55.803 0.020 0.000 0.900 340 Q CB 0.731 29.480 28.738 0.018 0.000 1.229 340 Q HN 0.150 nan 8.270 nan 0.000 0.439 341 P HA 0.099 nan 4.420 nan 0.000 0.276 341 P C -0.066 177.240 177.300 0.011 0.000 1.230 341 P CA -0.159 62.951 63.100 0.016 0.000 0.776 341 P CB 1.118 32.829 31.700 0.018 0.000 0.888 342 T N 1.374 115.932 114.554 0.006 0.000 2.652 342 T HA -0.100 4.253 4.350 0.004 0.000 0.267 342 T C 0.960 175.658 174.700 -0.003 0.000 1.039 342 T CA 1.834 63.933 62.100 -0.002 0.000 1.153 342 T CB -0.255 68.607 68.868 -0.009 0.000 0.863 342 T HN 0.544 nan 8.240 nan 0.000 0.428 343 A N 0.550 123.369 122.820 -0.001 0.000 3.216 343 A HA 0.787 5.109 4.320 0.004 0.000 0.321 343 A C 0.359 177.944 177.584 0.003 0.000 1.042 343 A CA -0.493 51.542 52.037 -0.002 0.000 0.838 343 A CB 0.048 19.043 19.000 -0.008 0.000 1.136 343 A HN 0.470 nan 8.150 nan 0.000 0.483 344 A N 0.485 123.308 122.820 0.006 0.000 2.261 344 A HA 0.469 4.791 4.320 0.004 0.000 0.275 344 A C 0.550 178.137 177.584 0.006 0.000 1.246 344 A CA 0.260 52.301 52.037 0.007 0.000 0.810 344 A CB -0.261 18.744 19.000 0.009 0.000 1.168 344 A HN 0.862 nan 8.150 nan 0.000 0.506 345 D N -1.002 119.401 120.400 0.006 0.000 6.321 345 D HA 0.054 4.697 4.640 0.004 0.000 0.124 345 D C 1.387 177.689 176.300 0.004 0.000 1.040 345 D CA 2.369 56.372 54.000 0.005 0.000 0.707 345 D CB -0.648 40.155 40.800 0.005 0.000 1.390 345 D HN 1.694 nan 8.370 nan 0.000 0.789 346 G N 2.909 111.711 108.800 0.003 0.000 2.238 346 G HA2 -0.284 3.678 3.960 0.004 0.000 0.270 346 G HA3 -0.284 3.678 3.960 0.004 0.000 0.270 346 G C 0.515 175.415 174.900 0.000 0.000 0.977 346 G CA 0.468 45.569 45.100 0.001 0.000 0.639 346 G HN 0.572 nan 8.290 nan 0.000 0.544 347 L N 1.388 122.611 121.223 0.001 0.000 2.313 347 L HA 0.316 4.659 4.340 0.004 0.000 0.273 347 L C -0.188 176.679 176.870 -0.005 0.000 1.028 347 L CA -0.397 54.442 54.840 -0.001 0.000 0.871 347 L CB 1.357 43.416 42.059 0.001 0.000 1.242 347 L HN 0.113 nan 8.230 nan 0.000 0.434 348 D N 3.695 124.091 120.400 -0.007 0.000 3.060 348 D HA 0.211 4.854 4.640 0.004 0.000 0.245 348 D C 0.374 176.666 176.300 -0.013 0.000 1.274 348 D CA -0.026 53.966 54.000 -0.013 0.000 0.864 348 D CB 0.476 41.267 40.800 -0.015 0.000 1.073 348 D HN 0.457 nan 8.370 nan 0.000 0.473 349 A N 1.357 124.172 122.820 -0.009 0.000 3.129 349 A HA 0.261 4.584 4.320 0.004 0.000 0.282 349 A C 1.157 178.740 177.584 -0.001 0.000 0.948 349 A CA -0.490 51.543 52.037 -0.006 0.000 1.027 349 A CB -0.555 18.443 19.000 -0.003 0.000 1.123 349 A HN 0.410 nan 8.150 nan 0.000 0.485 350 L N -2.919 118.300 121.223 -0.007 0.000 2.354 350 L HA 0.234 4.576 4.340 0.004 0.000 0.212 350 L C 1.377 178.241 176.870 -0.011 0.000 1.091 350 L CA 0.150 54.985 54.840 -0.007 0.000 0.828 350 L CB -0.469 41.577 42.059 -0.022 0.000 0.973 350 L HN 0.240 nan 8.230 nan 0.000 0.461 351 L N 1.815 123.026 121.223 -0.021 0.000 1.970 351 L HA -0.136 4.207 4.340 0.004 0.000 0.212 351 L C 2.814 179.681 176.870 -0.006 0.000 1.071 351 L CA 2.216 57.039 54.840 -0.029 0.000 0.751 351 L CB -1.492 40.547 42.059 -0.035 0.000 0.889 351 L HN 0.467 nan 8.230 nan 0.000 0.432 352 A N 0.030 122.851 122.820 0.002 0.000 2.255 352 A HA -0.060 4.262 4.320 0.004 0.000 0.206 352 A C 0.753 178.353 177.584 0.028 0.000 1.193 352 A CA 0.133 52.179 52.037 0.015 0.000 0.794 352 A CB -0.865 18.142 19.000 0.010 0.000 0.794 352 A HN 0.625 nan 8.150 nan 0.000 0.481 353 D N -1.991 118.429 120.400 0.033 0.000 2.387 353 D HA 0.302 4.945 4.640 0.004 0.000 0.255 353 D C 0.310 176.655 176.300 0.075 0.000 1.081 353 D CA -0.682 53.346 54.000 0.047 0.000 0.994 353 D CB 0.936 41.760 40.800 0.040 0.000 1.127 353 D HN -0.004 nan 8.370 nan 0.000 0.513 354 R N 0.362 120.910 120.500 0.081 0.000 2.225 354 R HA 0.172 4.514 4.340 0.004 0.000 0.194 354 R C 1.744 178.117 176.300 0.121 0.000 0.949 354 R CA 0.557 56.717 56.100 0.099 0.000 1.088 354 R CB -0.784 29.558 30.300 0.070 0.000 1.106 354 R HN 0.604 nan 8.270 nan 0.000 0.566 355 A N 1.123 124.009 122.820 0.110 0.000 2.259 355 A HA 0.061 4.384 4.320 0.004 0.000 0.212 355 A C 1.754 179.465 177.584 0.211 0.000 1.178 355 A CA 1.641 53.765 52.037 0.145 0.000 0.734 355 A CB -0.230 18.834 19.000 0.106 0.000 0.774 355 A HN 0.306 nan 8.150 nan 0.000 0.481 356 A N -3.377 119.529 122.820 0.144 0.000 2.287 356 A HA 0.564 4.886 4.320 0.004 0.000 0.214 356 A C 1.144 178.764 177.584 0.060 0.000 1.228 356 A CA 0.775 52.832 52.037 0.033 0.000 0.939 356 A CB 0.169 19.177 19.000 0.013 0.000 0.992 356 A HN 0.555 nan 8.150 nan 0.000 0.502 357 F N -0.702 119.265 119.950 0.028 0.000 1.835 357 F HA 0.245 4.774 4.527 0.004 0.000 0.231 357 F C 1.498 177.365 175.800 0.113 0.000 1.216 357 F CA 0.724 58.746 58.000 0.037 0.000 1.310 357 F CB -0.210 38.782 39.000 -0.013 0.000 1.827 357 F HN 0.031 nan 8.300 nan 0.000 0.352 358 E N 0.845 121.080 120.200 0.058 0.000 2.058 358 E HA -0.191 4.161 4.350 0.004 0.000 0.194 358 E C 1.047 177.628 176.600 -0.032 0.000 0.997 358 E CA 2.285 58.682 56.400 -0.005 0.000 0.801 358 E CB -0.253 29.509 29.700 0.105 0.000 0.746 358 E HN 0.462 nan 8.360 nan 0.000 0.450 359 D N -1.340 119.085 120.400 0.040 0.000 2.389 359 D HA 0.067 4.709 4.640 0.004 0.000 0.206 359 D C -0.341 175.982 176.300 0.039 0.000 1.055 359 D CA -0.217 53.801 54.000 0.029 0.000 0.856 359 D CB 0.123 40.950 40.800 0.045 0.000 0.957 359 D HN 0.040 nan 8.370 nan 0.000 0.509 360 F N 2.024 121.926 119.950 -0.079 0.000 2.608 360 F HA 0.078 4.607 4.527 0.004 0.000 0.380 360 F C 0.283 176.036 175.800 -0.078 0.000 1.083 360 F CA -0.565 57.397 58.000 -0.064 0.000 1.266 360 F CB 0.521 39.487 39.000 -0.057 0.000 1.076 360 F HN -0.223 nan 8.300 nan 0.000 0.574 361 D N 6.381 126.341 120.400 -0.733 0.000 2.428 361 D HA 0.121 4.763 4.640 0.004 0.000 0.221 361 D C 0.764 176.628 176.300 -0.726 0.000 1.123 361 D CA -0.275 53.402 54.000 -0.539 0.000 0.869 361 D CB 1.076 41.690 40.800 -0.310 0.000 1.032 361 D HN 0.434 nan 8.370 nan 0.000 0.506 362 V N 3.985 123.588 119.914 -0.517 0.000 2.231 362 V HA -0.271 3.851 4.120 0.004 0.000 0.248 362 V C 1.508 177.487 176.094 -0.192 0.000 1.054 362 V CA 2.464 64.597 62.300 -0.279 0.000 1.015 362 V CB -0.246 31.539 31.823 -0.063 0.000 0.638 362 V HN 0.673 nan 8.190 nan 0.000 0.444 363 D N 0.296 120.606 120.400 -0.151 0.000 2.182 363 D HA -0.168 4.475 4.640 0.004 0.000 0.201 363 D C 2.110 178.336 176.300 -0.122 0.000 0.986 363 D CA 1.454 55.391 54.000 -0.105 0.000 0.847 363 D CB -0.439 40.316 40.800 -0.075 0.000 0.942 363 D HN 0.531 nan 8.370 nan 0.000 0.467 364 A N 2.026 124.740 122.820 -0.175 0.000 1.841 364 A HA -0.088 4.235 4.320 0.004 0.000 0.216 364 A C 2.543 180.048 177.584 -0.131 0.000 1.199 364 A CA 2.724 54.668 52.037 -0.155 0.000 0.621 364 A CB -1.131 17.751 19.000 -0.197 0.000 0.835 364 A HN 0.284 nan 8.150 nan 0.000 0.445 365 A N -0.389 122.322 122.820 -0.182 0.000 1.948 365 A HA 0.065 4.388 4.320 0.004 0.000 0.220 365 A C 2.513 180.079 177.584 -0.031 0.000 1.177 365 A CA 2.524 54.518 52.037 -0.071 0.000 0.636 365 A CB -1.153 17.857 19.000 0.016 0.000 0.815 365 A HN 1.272 nan 8.150 nan 0.000 0.449 366 A N -0.122 122.672 122.820 -0.042 0.000 1.917 366 A HA 0.050 4.373 4.320 0.004 0.000 0.219 366 A C 2.522 180.093 177.584 -0.022 0.000 1.182 366 A CA 2.438 54.464 52.037 -0.018 0.000 0.633 366 A CB -1.089 17.892 19.000 -0.032 0.000 0.819 366 A HN 1.191 nan 8.150 nan 0.000 0.448 367 A N -0.873 121.924 122.820 -0.038 0.000 1.933 367 A HA -0.030 4.293 4.320 0.004 0.000 0.218 367 A C 1.249 178.811 177.584 -0.038 0.000 1.175 367 A CA 0.755 52.770 52.037 -0.038 0.000 0.628 367 A CB -0.265 18.706 19.000 -0.047 0.000 0.814 367 A HN 0.326 nan 8.150 nan 0.000 0.444 368 R N 0.921 121.396 120.500 -0.041 0.000 2.351 368 R HA 0.341 4.684 4.340 0.004 0.000 0.318 368 R C 0.436 176.702 176.300 -0.057 0.000 1.055 368 R CA -0.393 55.676 56.100 -0.050 0.000 0.968 368 R CB -0.599 29.671 30.300 -0.050 0.000 0.974 368 R HN 0.286 nan 8.270 nan 0.000 0.439 369 G N 3.187 111.946 108.800 -0.068 0.000 2.380 369 G HA2 0.253 4.216 3.960 0.004 0.000 0.262 369 G HA3 0.253 4.216 3.960 0.004 0.000 0.262 369 G C 0.037 174.843 174.900 -0.157 0.000 1.243 369 G CA -0.569 44.484 45.100 -0.079 0.000 0.865 369 G HN 0.319 nan 8.290 nan 0.000 0.513 370 M N 1.283 120.757 119.600 -0.211 0.000 2.240 370 M HA 0.328 4.810 4.480 0.004 0.000 0.317 370 M C 0.969 176.927 176.300 -0.569 0.000 1.087 370 M CA -1.063 53.896 55.300 -0.568 0.000 1.176 370 M CB 1.151 33.420 32.600 -0.552 0.000 1.439 370 M HN 0.570 nan 8.290 nan 0.000 0.452 371 A N 2.535 124.971 122.820 -0.640 0.000 3.041 371 A HA 0.396 4.719 4.320 0.004 0.000 0.307 371 A C 0.317 177.903 177.584 0.002 0.000 1.116 371 A CA -0.407 51.505 52.037 -0.210 0.000 1.001 371 A CB -0.807 18.102 19.000 -0.151 0.000 1.112 371 A HN 0.708 nan 8.150 nan 0.000 0.556 372 F N -0.626 119.374 119.950 0.084 0.000 2.512 372 F HA 0.080 4.609 4.527 0.003 0.000 0.296 372 F C 1.997 177.870 175.800 0.121 0.000 1.110 372 F CA 0.778 58.840 58.000 0.103 0.000 1.446 372 F CB -0.087 38.954 39.000 0.068 0.000 1.092 372 F HN 0.329 nan 8.300 nan 0.000 0.554 373 E N -0.288 120.081 120.200 0.282 0.000 2.268 373 E HA -0.186 4.166 4.350 0.004 0.000 0.195 373 E C 1.904 178.625 176.600 0.201 0.000 0.995 373 E CA 0.978 57.499 56.400 0.202 0.000 0.836 373 E CB -0.345 29.442 29.700 0.146 0.000 0.763 373 E HN 0.614 nan 8.360 nan 0.000 0.491 374 H N -0.864 118.285 119.070 0.132 0.000 2.355 374 H HA 0.138 4.697 4.556 0.004 0.000 0.303 374 H C 2.055 177.480 175.328 0.161 0.000 1.061 374 H CA 1.082 57.199 56.048 0.114 0.000 1.368 374 H CB -0.084 29.725 29.762 0.078 0.000 1.412 374 H HN 0.150 nan 8.280 nan 0.000 0.523 375 L N 0.472 121.929 121.223 0.389 0.000 2.046 375 L HA -0.175 4.167 4.340 0.004 0.000 0.208 375 L C 1.942 179.012 176.870 0.333 0.000 1.077 375 L CA 2.109 57.177 54.840 0.379 0.000 0.747 375 L CB -0.445 41.864 42.059 0.417 0.000 0.896 375 L HN 0.443 nan 8.230 nan 0.000 0.432 376 D N -0.504 120.069 120.400 0.289 0.000 2.116 376 D HA -0.305 4.338 4.640 0.004 0.000 0.193 376 D C 2.102 178.499 176.300 0.160 0.000 0.998 376 D CA 1.446 55.596 54.000 0.250 0.000 0.836 376 D CB 0.067 40.983 40.800 0.194 0.000 0.951 376 D HN 0.197 nan 8.370 nan 0.000 0.449 377 Q N -0.373 119.478 119.800 0.085 0.000 2.297 377 Q HA 0.044 4.386 4.340 0.004 0.000 0.204 377 Q C 2.090 178.093 176.000 0.004 0.000 0.962 377 Q CA 0.754 56.565 55.803 0.013 0.000 0.879 377 Q CB -0.239 28.486 28.738 -0.022 0.000 0.947 377 Q HN 0.422 nan 8.270 nan 0.000 0.462 378 L N -0.626 120.617 121.223 0.033 0.000 2.005 378 L HA -0.088 4.254 4.340 0.004 0.000 0.207 378 L C 2.156 179.197 176.870 0.286 0.000 1.072 378 L CA 1.182 56.091 54.840 0.115 0.000 0.744 378 L CB -0.730 41.390 42.059 0.102 0.000 0.895 378 L HN 0.222 nan 8.230 nan 0.000 0.433 379 A N -0.882 122.187 122.820 0.415 0.000 2.216 379 A HA -0.181 4.142 4.320 0.004 0.000 0.214 379 A C 2.096 179.527 177.584 -0.255 0.000 1.160 379 A CA 1.494 53.529 52.037 -0.003 0.000 0.725 379 A CB -0.405 18.455 19.000 -0.233 0.000 0.784 379 A HN 0.461 nan 8.150 nan 0.000 0.472 380 M N -0.219 119.326 119.600 -0.092 0.000 2.556 380 M HA 0.116 4.599 4.480 0.004 0.000 0.264 380 M C 0.211 176.426 176.300 -0.142 0.000 1.163 380 M CA 0.683 55.897 55.300 -0.143 0.000 1.186 380 M CB 0.139 32.702 32.600 -0.062 0.000 1.321 380 M HN 0.279 nan 8.290 nan 0.000 0.485 381 D N 0.007 120.371 120.400 -0.061 0.000 2.380 381 D HA -0.003 4.640 4.640 0.004 0.000 0.254 381 D C 0.438 176.754 176.300 0.026 0.000 1.288 381 D CA 0.102 54.079 54.000 -0.039 0.000 1.008 381 D CB -0.109 40.688 40.800 -0.006 0.000 1.099 381 D HN 0.518 nan 8.370 nan 0.000 0.537 382 H N -1.052 117.965 119.070 -0.088 0.000 2.549 382 H HA 0.318 4.876 4.556 0.003 0.000 0.279 382 H C 0.544 175.950 175.328 0.129 0.000 1.018 382 H CA -0.190 55.784 56.048 -0.123 0.000 1.175 382 H CB 0.351 29.997 29.762 -0.194 0.000 1.485 382 H HN 0.250 nan 8.280 nan 0.000 0.543 383 L N -1.191 120.258 121.223 0.376 0.000 1.376 383 L HA 0.161 4.504 4.340 0.004 0.000 0.037 383 L C -0.985 175.989 176.870 0.175 0.000 1.706 383 L CA 0.028 55.022 54.840 0.257 0.000 0.998 383 L CB -0.188 41.982 42.059 0.184 0.000 1.831 383 L HN 0.221 nan 8.230 nan 0.000 0.396 384 L N -1.363 119.955 121.223 0.159 0.000 2.251 384 L HA 0.633 4.976 4.340 0.004 0.000 0.244 384 L C 1.052 177.942 176.870 0.034 0.000 1.095 384 L CA 0.216 55.099 54.840 0.072 0.000 0.910 384 L CB 1.659 43.746 42.059 0.047 0.000 1.516 384 L HN 0.720 nan 8.230 nan 0.000 0.429 385 G N 0.772 109.569 108.800 -0.006 0.000 2.634 385 G HA2 -0.345 3.618 3.960 0.004 0.000 0.318 385 G HA3 -0.345 3.618 3.960 0.004 0.000 0.318 385 G C 0.441 175.279 174.900 -0.102 0.000 1.207 385 G CA 0.445 45.519 45.100 -0.043 0.000 0.987 385 G HN 1.230 nan 8.290 nan 0.000 0.547 386 A N 0.252 122.960 122.820 -0.187 0.000 2.653 386 A HA 0.369 4.691 4.320 0.004 0.000 0.227 386 A C 0.979 178.335 177.584 -0.380 0.000 1.066 386 A CA 2.342 54.172 52.037 -0.345 0.000 0.771 386 A CB -0.054 18.535 19.000 -0.685 0.000 0.980 386 A HN 1.324 nan 8.150 nan 0.000 0.507 387 R N 0.059 120.360 120.500 -0.331 0.000 2.601 387 R HA 0.706 5.049 4.340 0.004 0.000 0.220 387 R C 0.657 176.815 176.300 -0.237 0.000 1.329 387 R CA 0.748 56.700 56.100 -0.247 0.000 1.043 387 R CB 0.732 30.918 30.300 -0.190 0.000 1.807 387 R HN 2.028 nan 8.270 nan 0.000 0.537 388 G N 0.000 108.651 108.800 -0.249 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 388 G CA 0.000 44.886 45.100 -0.356 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925