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 3fu5_1_A DATA FIRST_RESID 4 DATA SEQUENCE VDTCSLASPA SVCRTKHLHL RCSVDFTRRT LTGTAALTVQ SQEDNLRSLV DATA SEQUENCE LDTKDLTIEK VVINGQEVKY ALGERQSYKG SPMEISLPIA LSKNQEIVIE DATA SEQUENCE ISFETSPKSS ALQWLTPEQT SGKEHPYLFS QCQAIHCRAI LPCQDTPSVK DATA SEQUENCE LTYTAEVSVP KELVALMSAI RDGETPDPED PSRKIYKFIQ KVPIPCYLIA DATA SEQUENCE LVVGALESRQ IGPRTLVWSE KEQVEKSAYE FSETESMLKI AEDLGGPYVW DATA SEQUENCE GQYDLLVLPP SFPYGGMENP CLTFVTPTLL AGDKSLSNVI AHEISHSWTG DATA SEQUENCE NLVTNKTWDH FWLNEGHTVY LERHICGRLF GEKFRHFNAL GGWGELQNSV DATA SEQUENCE KTFGETHPFT KLVVDLTDID PDVAYSSVPY EKGFALLFYL EQLLGGPEIF DATA SEQUENCE LGFLKAYVEK FSYKSITTDD WKDFLYSYFK DKVDVLNQVD WNAWLYSPGL DATA SEQUENCE PPIKPNYDMT LTNACIALSQ RWITAKEDDL NSFNATDLKD LSSHQLNEFL DATA SEQUENCE AQTLQRAPLP LGHIKRMQEV YNFNAINNSE IRFRWLRLCI QSKWEDAIPL DATA SEQUENCE ALKMATEQGR MKFTRPLFKD LAAFDKSHDQ AVRTYQEHKA SMHPVTAMLV DATA SEQUENCE GKDLKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.122 176.094 0.047 0.000 1.182 4 V CA 0.000 62.323 62.300 0.038 0.000 1.235 4 V CB 0.000 31.843 31.823 0.033 0.000 1.184 5 D N 2.667 123.089 120.400 0.036 0.000 2.456 5 D HA 0.355 4.992 4.640 -0.006 0.000 0.219 5 D C 1.412 177.749 176.300 0.062 0.000 1.126 5 D CA 0.549 54.576 54.000 0.044 0.000 0.890 5 D CB 1.617 42.430 40.800 0.022 0.000 1.025 5 D HN 1.022 nan 8.370 nan 0.000 0.511 6 T N -0.383 114.217 114.554 0.077 0.000 3.227 6 T HA -0.037 4.309 4.350 -0.006 0.000 0.257 6 T C 1.477 176.239 174.700 0.103 0.000 1.162 6 T CA -0.006 62.142 62.100 0.079 0.000 1.051 6 T CB -0.482 68.434 68.868 0.081 0.000 0.953 6 T HN 0.373 nan 8.240 nan 0.000 0.535 7 C N 0.796 120.173 119.300 0.128 0.000 3.070 7 C HA 0.529 4.985 4.460 -0.006 0.000 0.280 7 C C 1.204 176.259 174.990 0.108 0.000 1.264 7 C CA -0.595 58.519 59.018 0.160 0.000 1.690 7 C CB -0.659 27.233 27.740 0.253 0.000 2.049 7 C HN 0.637 nan 8.230 nan 0.000 0.636 8 S N -0.218 115.529 115.700 0.078 0.000 2.503 8 S HA 0.643 5.110 4.470 -0.006 0.000 0.301 8 S C 0.150 174.763 174.600 0.020 0.000 1.087 8 S CA -0.490 57.739 58.200 0.048 0.000 1.042 8 S CB 0.797 64.030 63.200 0.054 0.000 1.043 8 S HN 0.387 nan 8.310 nan 0.000 0.489 9 L N 2.722 123.947 121.223 0.004 0.000 2.640 9 L HA 0.398 4.735 4.340 -0.006 0.000 0.230 9 L C 1.231 178.101 176.870 0.001 0.000 1.123 9 L CA -0.139 54.698 54.840 -0.005 0.000 0.900 9 L CB -0.317 41.730 42.059 -0.019 0.000 1.146 9 L HN 0.708 nan 8.230 nan 0.000 0.484 10 A N -0.090 122.732 122.820 0.005 0.000 2.313 10 A HA 0.378 4.694 4.320 -0.006 0.000 0.261 10 A C 0.563 178.151 177.584 0.007 0.000 1.090 10 A CA -0.199 51.841 52.037 0.004 0.000 0.807 10 A CB 0.302 19.303 19.000 0.002 0.000 1.055 10 A HN 0.151 nan 8.150 nan 0.000 0.492 11 S N 2.691 118.395 115.700 0.007 0.000 2.546 11 S HA 0.240 4.706 4.470 -0.006 0.000 0.290 11 S C -1.962 172.643 174.600 0.008 0.000 1.290 11 S CA -0.385 57.820 58.200 0.008 0.000 1.069 11 S CB -0.183 63.022 63.200 0.008 0.000 0.846 11 S HN 0.620 nan 8.310 nan 0.000 0.495 12 P HA 0.181 nan 4.420 nan 0.000 0.274 12 P C 0.394 177.698 177.300 0.006 0.000 1.256 12 P CA -0.391 62.713 63.100 0.008 0.000 0.795 12 P CB 0.560 32.266 31.700 0.009 0.000 1.038 13 A N 1.420 124.242 122.820 0.003 0.000 2.076 13 A HA -0.169 4.147 4.320 -0.006 0.000 0.220 13 A C 2.074 179.661 177.584 0.004 0.000 1.160 13 A CA 2.124 54.162 52.037 0.002 0.000 0.653 13 A CB -1.637 17.362 19.000 -0.002 0.000 0.801 13 A HN 0.658 nan 8.150 nan 0.000 0.455 14 S N -1.172 114.531 115.700 0.005 0.000 2.489 14 S HA 0.027 4.493 4.470 -0.006 0.000 0.228 14 S C 1.513 176.117 174.600 0.007 0.000 0.995 14 S CA 1.007 59.211 58.200 0.006 0.000 0.934 14 S CB -0.203 63.001 63.200 0.007 0.000 0.771 14 S HN 0.226 nan 8.310 nan 0.000 0.522 15 V N 1.171 121.089 119.914 0.007 0.000 2.436 15 V HA 0.194 4.310 4.120 -0.006 0.000 0.240 15 V C 1.292 177.391 176.094 0.008 0.000 1.040 15 V CA 0.867 63.172 62.300 0.008 0.000 1.052 15 V CB -0.126 31.702 31.823 0.008 0.000 0.707 15 V HN 0.924 nan 8.190 nan 0.000 0.469 16 C N -0.731 118.573 119.300 0.008 0.000 3.311 16 C HA 0.776 5.232 4.460 -0.006 0.000 0.325 16 C C -0.990 174.004 174.990 0.008 0.000 1.352 16 C CA -1.290 57.733 59.018 0.008 0.000 1.308 16 C CB 1.714 29.460 27.740 0.009 0.000 1.619 16 C HN 0.416 nan 8.230 nan 0.000 0.469 17 R N 0.712 121.217 120.500 0.010 0.000 2.538 17 R HA 0.598 4.934 4.340 -0.006 0.000 0.292 17 R C -1.004 175.305 176.300 0.016 0.000 1.008 17 R CA -0.315 55.791 56.100 0.010 0.000 0.896 17 R CB 2.293 32.599 30.300 0.009 0.000 1.187 17 R HN 0.862 nan 8.270 nan 0.000 0.440 18 T N 3.772 118.336 114.554 0.016 0.000 2.779 18 T HA 0.098 4.444 4.350 -0.006 0.000 0.296 18 T C 1.038 175.760 174.700 0.036 0.000 0.938 18 T CA -0.327 61.787 62.100 0.024 0.000 1.119 18 T CB 0.811 69.686 68.868 0.012 0.000 0.891 18 T HN 0.258 nan 8.240 nan 0.000 0.526 19 K N 1.763 122.198 120.400 0.058 0.000 2.276 19 K HA 0.121 4.437 4.320 -0.006 0.000 0.198 19 K C 0.555 177.243 176.600 0.146 0.000 1.052 19 K CA 0.689 57.022 56.287 0.077 0.000 0.984 19 K CB 0.191 32.730 32.500 0.066 0.000 0.836 19 K HN 0.764 nan 8.250 nan 0.000 0.490 20 H N -1.116 117.977 119.070 0.039 0.000 3.079 20 H HA 0.429 4.982 4.556 -0.006 0.000 0.356 20 H C -2.012 173.366 175.328 0.084 0.000 1.221 20 H CA -0.917 55.172 56.048 0.068 0.000 1.185 20 H CB 1.371 31.169 29.762 0.059 0.000 1.882 20 H HN -0.078 nan 8.280 nan 0.000 0.543 21 L N 4.428 125.451 121.223 -0.333 0.000 2.333 21 L HA 0.380 4.716 4.340 -0.006 0.000 0.280 21 L C -1.411 175.408 176.870 -0.086 0.000 1.004 21 L CA -0.352 54.411 54.840 -0.129 0.000 0.820 21 L CB 1.239 43.220 42.059 -0.130 0.000 1.247 21 L HN 0.810 nan 8.230 nan 0.000 0.416 22 H N 5.855 124.975 119.070 0.085 0.000 2.581 22 H HA 0.371 4.923 4.556 -0.006 0.000 0.308 22 H C -1.531 173.864 175.328 0.112 0.000 1.040 22 H CA -0.764 55.375 56.048 0.151 0.000 1.231 22 H CB 1.622 31.512 29.762 0.213 0.000 1.396 22 H HN 0.670 nan 8.280 nan 0.000 0.467 23 L N 6.332 127.381 121.223 -0.290 0.000 2.272 23 L HA 0.375 4.711 4.340 -0.006 0.000 0.289 23 L C -0.523 176.160 176.870 -0.311 0.000 1.032 23 L CA -0.387 54.336 54.840 -0.196 0.000 0.810 23 L CB 0.978 42.979 42.059 -0.096 0.000 1.205 23 L HN 0.615 nan 8.230 nan 0.000 0.422 24 R N 5.513 125.909 120.500 -0.173 0.000 2.409 24 R HA 0.711 5.047 4.340 -0.006 0.000 0.313 24 R C -1.437 174.837 176.300 -0.044 0.000 0.953 24 R CA -0.417 55.626 56.100 -0.095 0.000 0.849 24 R CB 0.805 31.085 30.300 -0.033 0.000 1.171 24 R HN 0.942 nan 8.270 nan 0.000 0.458 25 C N 0.293 119.580 119.300 -0.023 0.000 3.173 25 C HA 0.734 5.190 4.460 -0.006 0.000 0.310 25 C C -0.646 174.335 174.990 -0.015 0.000 1.306 25 C CA -0.895 58.094 59.018 -0.048 0.000 1.426 25 C CB 1.753 29.474 27.740 -0.032 0.000 1.800 25 C HN 0.693 nan 8.230 nan 0.000 0.470 26 S N 0.223 115.900 115.700 -0.038 0.000 2.503 26 S HA 0.736 5.202 4.470 -0.006 0.000 0.301 26 S C -0.754 173.848 174.600 0.002 0.000 1.087 26 S CA -0.348 57.852 58.200 -0.000 0.000 1.042 26 S CB 1.279 64.473 63.200 -0.009 0.000 1.043 26 S HN 0.896 nan 8.310 nan 0.000 0.489 27 V N 4.675 124.607 119.914 0.030 0.000 2.334 27 V HA 0.277 4.394 4.120 -0.006 0.000 0.267 27 V C -0.058 176.039 176.094 0.006 0.000 1.040 27 V CA -0.637 61.665 62.300 0.004 0.000 0.866 27 V CB 1.029 32.804 31.823 -0.081 0.000 1.019 27 V HN 0.794 nan 8.190 nan 0.000 0.468 28 D N 4.119 124.503 120.400 -0.025 0.000 2.479 28 D HA 0.237 4.873 4.640 -0.006 0.000 0.218 28 D C 0.754 176.963 176.300 -0.152 0.000 1.131 28 D CA -0.367 53.605 54.000 -0.047 0.000 0.916 28 D CB 0.568 41.322 40.800 -0.077 0.000 1.022 28 D HN 0.374 nan 8.370 nan 0.000 0.515 29 F N 0.926 120.901 119.950 0.041 0.000 2.269 29 F HA -0.170 4.353 4.527 -0.006 0.000 0.301 29 F C 2.707 178.429 175.800 -0.129 0.000 1.082 29 F CA 1.480 59.489 58.000 0.015 0.000 1.360 29 F CB -0.265 38.831 39.000 0.160 0.000 1.041 29 F HN 0.390 nan 8.300 nan 0.000 0.512 30 T N -1.829 112.762 114.554 0.061 0.000 2.857 30 T HA -0.125 4.221 4.350 -0.006 0.000 0.266 30 T C 1.913 176.542 174.700 -0.118 0.000 1.048 30 T CA 0.938 63.032 62.100 -0.009 0.000 1.139 30 T CB -0.277 68.596 68.868 0.008 0.000 0.874 30 T HN 0.245 nan 8.240 nan 0.000 0.455 31 R N 0.548 120.936 120.500 -0.187 0.000 2.312 31 R HA 0.375 4.711 4.340 -0.006 0.000 0.205 31 R C 0.394 176.427 176.300 -0.446 0.000 0.904 31 R CA -0.241 55.714 56.100 -0.242 0.000 1.052 31 R CB 0.073 30.267 30.300 -0.176 0.000 1.014 31 R HN 0.307 nan 8.270 nan 0.000 0.503 32 R N 1.019 121.064 120.500 -0.759 0.000 3.422 32 R HA -0.142 4.194 4.340 -0.006 0.000 0.267 32 R C -0.589 174.959 176.300 -1.254 0.000 1.074 32 R CA 1.146 56.223 56.100 -1.705 0.000 0.718 32 R CB -2.379 27.032 30.300 -1.481 0.000 1.157 32 R HN 0.404 nan 8.270 nan 0.000 0.440 33 T N -2.593 111.582 114.554 -0.632 0.000 2.907 33 T HA 0.697 5.044 4.350 -0.006 0.000 0.292 33 T C -0.208 174.521 174.700 0.048 0.000 1.043 33 T CA -1.093 60.918 62.100 -0.148 0.000 1.003 33 T CB 2.571 71.361 68.868 -0.130 0.000 1.084 33 T HN 0.197 nan 8.240 nan 0.000 0.483 34 L N 1.568 122.863 121.223 0.121 0.000 2.313 34 L HA 0.706 5.042 4.340 -0.006 0.000 0.283 34 L C -0.703 176.117 176.870 -0.084 0.000 1.013 34 L CA -0.195 54.685 54.840 0.066 0.000 0.816 34 L CB 1.783 43.919 42.059 0.129 0.000 1.236 34 L HN 0.920 nan 8.230 nan 0.000 0.419 35 T N 3.686 118.129 114.554 -0.184 0.000 2.861 35 T HA 0.869 5.216 4.350 -0.006 0.000 0.287 35 T C -0.080 174.359 174.700 -0.435 0.000 1.003 35 T CA 0.005 61.905 62.100 -0.333 0.000 0.977 35 T CB 1.763 70.516 68.868 -0.192 0.000 0.996 35 T HN 0.972 nan 8.240 nan 0.000 0.448 36 G N 1.697 110.065 108.800 -0.719 0.000 2.455 36 G HA2 0.451 4.407 3.960 -0.006 0.000 0.223 36 G HA3 0.451 4.407 3.960 -0.006 0.000 0.223 36 G C -0.998 173.616 174.900 -0.478 0.000 1.226 36 G CA -0.089 44.718 45.100 -0.488 0.000 0.948 36 G HN 0.969 nan 8.290 nan 0.000 0.478 37 T N -1.985 112.494 114.554 -0.124 0.000 2.848 37 T HA 0.797 5.143 4.350 -0.006 0.000 0.285 37 T C -0.329 174.538 174.700 0.278 0.000 0.995 37 T CA 0.361 62.529 62.100 0.114 0.000 0.970 37 T CB 1.812 70.722 68.868 0.069 0.000 0.976 37 T HN 2.006 nan 8.240 nan 0.000 0.441 38 A N 2.427 125.462 122.820 0.357 0.000 2.273 38 A HA 0.788 5.105 4.320 -0.006 0.000 0.320 38 A C 0.385 178.028 177.584 0.097 0.000 1.358 38 A CA -0.865 51.267 52.037 0.158 0.000 0.910 38 A CB -0.070 18.910 19.000 -0.033 0.000 1.159 38 A HN 1.406 nan 8.150 nan 0.000 0.526 39 A N 3.929 126.819 122.820 0.116 0.000 2.280 39 A HA 0.609 4.925 4.320 -0.006 0.000 0.320 39 A C -0.321 177.335 177.584 0.120 0.000 1.366 39 A CA -0.289 51.824 52.037 0.128 0.000 0.938 39 A CB -0.159 18.952 19.000 0.185 0.000 1.157 39 A HN 0.797 nan 8.150 nan 0.000 0.536 40 L N 2.730 123.997 121.223 0.073 0.000 2.264 40 L HA 0.305 4.641 4.340 -0.006 0.000 0.289 40 L C 0.142 177.058 176.870 0.076 0.000 1.044 40 L CA -0.295 54.581 54.840 0.060 0.000 0.807 40 L CB 1.473 43.542 42.059 0.017 0.000 1.192 40 L HN 0.570 nan 8.230 nan 0.000 0.425 41 T N 3.373 117.991 114.554 0.107 0.000 2.739 41 T HA 0.330 4.676 4.350 -0.006 0.000 0.298 41 T C 0.058 174.795 174.700 0.061 0.000 0.929 41 T CA -0.263 61.890 62.100 0.088 0.000 1.014 41 T CB 0.755 69.690 68.868 0.112 0.000 0.914 41 T HN 0.186 nan 8.240 nan 0.000 0.509 42 V N 4.581 124.519 119.914 0.040 0.000 2.417 42 V HA 0.410 4.526 4.120 -0.006 0.000 0.291 42 V C 0.084 176.191 176.094 0.021 0.000 1.024 42 V CA -0.945 61.371 62.300 0.028 0.000 0.861 42 V CB 1.757 33.593 31.823 0.021 0.000 0.985 42 V HN 0.769 nan 8.190 nan 0.000 0.436 43 Q N 2.727 122.538 119.800 0.017 0.000 2.290 43 Q HA 0.439 4.776 4.340 -0.006 0.000 0.259 43 Q C -0.019 175.986 176.000 0.009 0.000 0.941 43 Q CA -0.213 55.597 55.803 0.011 0.000 0.912 43 Q CB 1.547 30.290 28.738 0.009 0.000 1.244 43 Q HN 0.808 nan 8.270 nan 0.000 0.441 44 S N 2.678 118.382 115.700 0.008 0.000 2.562 44 S HA 0.052 4.518 4.470 -0.006 0.000 0.281 44 S C 0.426 175.029 174.600 0.006 0.000 1.333 44 S CA -0.069 58.136 58.200 0.007 0.000 1.052 44 S CB 0.746 63.950 63.200 0.007 0.000 0.884 44 S HN 0.758 nan 8.310 nan 0.000 0.506 45 Q N 1.995 121.799 119.800 0.006 0.000 2.217 45 Q HA 0.329 4.665 4.340 -0.006 0.000 0.217 45 Q C -0.303 175.700 176.000 0.005 0.000 0.844 45 Q CA 0.356 56.162 55.803 0.005 0.000 0.957 45 Q CB 0.587 29.328 28.738 0.005 0.000 1.127 45 Q HN 0.722 nan 8.270 nan 0.000 0.503 46 E N 0.503 120.707 120.200 0.005 0.000 2.277 46 E HA 0.237 4.584 4.350 -0.006 0.000 0.266 46 E C -1.298 175.305 176.600 0.005 0.000 0.901 46 E CA -0.641 55.762 56.400 0.005 0.000 0.782 46 E CB 1.580 31.284 29.700 0.006 0.000 1.228 46 E HN -0.075 nan 8.360 nan 0.000 0.424 47 D N 0.656 121.059 120.400 0.005 0.000 2.372 47 D HA 0.015 4.651 4.640 -0.006 0.000 0.243 47 D C -0.067 176.236 176.300 0.005 0.000 1.121 47 D CA 0.316 54.319 54.000 0.004 0.000 0.898 47 D CB 0.411 41.213 40.800 0.004 0.000 1.202 47 D HN 0.461 nan 8.370 nan 0.000 0.428 48 N N 1.260 119.963 118.700 0.005 0.000 2.727 48 N HA -0.215 4.522 4.740 -0.006 0.000 0.249 48 N C -1.373 174.141 175.510 0.007 0.000 1.048 48 N CA 0.183 53.236 53.050 0.006 0.000 0.714 48 N CB -1.130 37.361 38.487 0.005 0.000 0.959 48 N HN 0.391 nan 8.380 nan 0.000 0.544 49 L N 0.494 121.722 121.223 0.008 0.000 2.319 49 L HA 0.362 4.698 4.340 -0.006 0.000 0.280 49 L C 1.267 178.144 176.870 0.011 0.000 1.099 49 L CA 0.471 55.316 54.840 0.009 0.000 0.828 49 L CB 0.711 42.776 42.059 0.009 0.000 1.150 49 L HN 0.278 nan 8.230 nan 0.000 0.442 50 R N 1.848 122.356 120.500 0.012 0.000 2.517 50 R HA 0.277 4.614 4.340 -0.006 0.000 0.265 50 R C -0.451 175.859 176.300 0.017 0.000 0.921 50 R CA 0.471 56.579 56.100 0.014 0.000 1.054 50 R CB 0.543 30.850 30.300 0.012 0.000 1.340 50 R HN 0.768 nan 8.270 nan 0.000 0.551 51 S N 0.692 116.402 115.700 0.017 0.000 2.570 51 S HA 0.648 5.114 4.470 -0.006 0.000 0.270 51 S C -1.194 173.417 174.600 0.019 0.000 1.149 51 S CA -1.021 57.192 58.200 0.021 0.000 0.837 51 S CB 2.132 65.345 63.200 0.022 0.000 1.124 51 S HN 0.058 nan 8.310 nan 0.000 0.465 52 L N -0.749 120.488 121.223 0.022 0.000 2.403 52 L HA 0.964 5.301 4.340 -0.006 0.000 0.253 52 L C -1.496 175.386 176.870 0.020 0.000 1.045 52 L CA -1.079 53.772 54.840 0.018 0.000 0.845 52 L CB 0.595 42.663 42.059 0.014 0.000 1.447 52 L HN 0.642 nan 8.230 nan 0.000 0.411 53 V N 1.822 121.744 119.914 0.014 0.000 2.656 53 V HA 0.631 4.748 4.120 -0.006 0.000 0.307 53 V C -0.014 176.082 176.094 0.004 0.000 1.051 53 V CA -0.449 61.859 62.300 0.013 0.000 0.893 53 V CB 2.111 33.941 31.823 0.012 0.000 0.999 53 V HN 0.685 nan 8.190 nan 0.000 0.426 54 L N 2.385 123.607 121.223 -0.001 0.000 2.341 54 L HA 0.608 4.945 4.340 -0.006 0.000 0.267 54 L C -0.468 176.391 176.870 -0.019 0.000 1.009 54 L CA -0.828 54.002 54.840 -0.016 0.000 0.819 54 L CB 2.242 44.281 42.059 -0.032 0.000 1.323 54 L HN 0.561 nan 8.230 nan 0.000 0.425 55 D N 1.177 121.561 120.400 -0.026 0.000 2.341 55 D HA 0.355 4.992 4.640 -0.006 0.000 0.245 55 D C -0.090 176.183 176.300 -0.045 0.000 1.106 55 D CA 0.369 54.352 54.000 -0.028 0.000 0.905 55 D CB 1.836 42.624 40.800 -0.020 0.000 1.202 55 D HN 0.613 nan 8.370 nan 0.000 0.426 56 T N -1.429 113.103 114.554 -0.036 0.000 2.843 56 T HA 0.575 4.921 4.350 -0.006 0.000 0.302 56 T C -0.839 173.849 174.700 -0.020 0.000 1.232 56 T CA -1.043 61.032 62.100 -0.041 0.000 1.009 56 T CB 2.631 71.479 68.868 -0.032 0.000 1.254 56 T HN 0.306 nan 8.240 nan 0.000 0.504 57 K N 1.048 121.442 120.400 -0.010 0.000 2.651 57 K HA 0.318 4.634 4.320 -0.006 0.000 0.259 57 K C -1.125 175.491 176.600 0.026 0.000 1.017 57 K CA -0.447 55.847 56.287 0.012 0.000 0.897 57 K CB 0.779 33.295 32.500 0.026 0.000 1.262 57 K HN 0.813 nan 8.250 nan 0.000 0.460 58 D N 2.431 122.848 120.400 0.029 0.000 2.772 58 D HA -0.209 4.428 4.640 -0.006 0.000 0.233 58 D C -0.462 175.866 176.300 0.048 0.000 1.143 58 D CA 1.104 55.126 54.000 0.036 0.000 0.700 58 D CB -0.713 40.110 40.800 0.038 0.000 1.076 58 D HN 0.429 nan 8.370 nan 0.000 0.430 59 L N -0.116 121.136 121.223 0.048 0.000 2.334 59 L HA 0.411 4.747 4.340 -0.006 0.000 0.275 59 L C 0.885 177.804 176.870 0.081 0.000 1.036 59 L CA -0.467 54.419 54.840 0.077 0.000 0.807 59 L CB 1.700 43.791 42.059 0.054 0.000 1.231 59 L HN -0.215 nan 8.230 nan 0.000 0.438 60 T N 3.389 118.004 114.554 0.101 0.000 2.756 60 T HA 0.467 4.813 4.350 -0.006 0.000 0.290 60 T C -0.016 174.744 174.700 0.100 0.000 0.985 60 T CA -0.400 61.750 62.100 0.084 0.000 0.955 60 T CB 0.858 69.759 68.868 0.055 0.000 0.930 60 T HN 0.174 nan 8.240 nan 0.000 0.451 61 I N 3.399 124.022 120.570 0.089 0.000 2.325 61 I HA 0.231 4.397 4.170 -0.006 0.000 0.291 61 I C 1.427 177.573 176.117 0.049 0.000 1.019 61 I CA -0.200 61.119 61.300 0.031 0.000 1.302 61 I CB 1.215 39.165 38.000 -0.083 0.000 1.401 61 I HN 0.822 nan 8.210 nan 0.000 0.485 62 E N 6.850 127.059 120.200 0.014 0.000 2.060 62 E HA -0.031 4.315 4.350 -0.006 0.000 0.189 62 E C 0.042 176.675 176.600 0.056 0.000 0.974 62 E CA 0.919 57.343 56.400 0.039 0.000 0.808 62 E CB 0.625 30.330 29.700 0.008 0.000 0.768 62 E HN 0.733 nan 8.360 nan 0.000 0.453 63 K N -1.702 118.665 120.400 -0.054 0.000 2.685 63 K HA 0.429 4.746 4.320 -0.006 0.000 0.290 63 K C -1.646 174.853 176.600 -0.168 0.000 1.018 63 K CA -0.914 55.346 56.287 -0.044 0.000 0.860 63 K CB 1.775 34.305 32.500 0.050 0.000 1.498 63 K HN -0.105 nan 8.250 nan 0.000 0.390 64 V N 1.243 121.090 119.914 -0.111 0.000 2.577 64 V HA 0.487 4.604 4.120 -0.006 0.000 0.303 64 V C -1.155 174.947 176.094 0.014 0.000 1.042 64 V CA -0.791 61.458 62.300 -0.086 0.000 0.872 64 V CB 1.814 33.562 31.823 -0.125 0.000 0.998 64 V HN 0.576 nan 8.190 nan 0.000 0.423 65 V N 6.339 126.262 119.914 0.015 0.000 2.444 65 V HA 0.581 4.698 4.120 -0.006 0.000 0.294 65 V C -0.490 175.622 176.094 0.030 0.000 1.022 65 V CA -0.339 61.979 62.300 0.030 0.000 0.850 65 V CB 1.815 33.655 31.823 0.029 0.000 0.992 65 V HN 0.719 nan 8.190 nan 0.000 0.426 66 I N 4.621 125.210 120.570 0.032 0.000 2.466 66 I HA 0.500 4.666 4.170 -0.006 0.000 0.289 66 I C -0.017 176.115 176.117 0.025 0.000 1.026 66 I CA -0.677 60.640 61.300 0.029 0.000 1.078 66 I CB 1.937 39.954 38.000 0.029 0.000 1.249 66 I HN 0.635 nan 8.210 nan 0.000 0.429 67 N N 4.624 123.337 118.700 0.022 0.000 2.740 67 N HA -0.180 4.556 4.740 -0.006 0.000 0.248 67 N C 0.878 176.398 175.510 0.018 0.000 1.062 67 N CA 1.222 54.283 53.050 0.018 0.000 0.704 67 N CB -1.117 37.379 38.487 0.016 0.000 0.968 67 N HN 1.206 nan 8.380 nan 0.000 0.547 68 G N -1.120 107.692 108.800 0.021 0.000 2.203 68 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.263 68 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.263 68 G C -0.265 174.648 174.900 0.022 0.000 1.012 68 G CA 0.772 45.885 45.100 0.020 0.000 0.749 68 G HN 0.508 nan 8.290 nan 0.000 0.512 69 Q N -0.073 119.742 119.800 0.025 0.000 2.347 69 Q HA 0.391 4.727 4.340 -0.006 0.000 0.271 69 Q C -0.077 175.945 176.000 0.038 0.000 1.064 69 Q CA -0.694 55.126 55.803 0.029 0.000 0.800 69 Q CB 1.531 30.285 28.738 0.026 0.000 1.304 69 Q HN 0.611 nan 8.270 nan 0.000 0.438 70 E N 1.109 121.336 120.200 0.045 0.000 2.452 70 E HA 0.218 4.564 4.350 -0.006 0.000 0.261 70 E C 0.127 176.771 176.600 0.073 0.000 0.987 70 E CA -0.009 56.430 56.400 0.064 0.000 0.926 70 E CB 0.763 30.507 29.700 0.074 0.000 0.934 70 E HN 0.398 nan 8.360 nan 0.000 0.452 71 V N -0.117 119.856 119.914 0.099 0.000 3.046 71 V HA 0.498 4.614 4.120 -0.006 0.000 0.316 71 V C -0.505 175.686 176.094 0.161 0.000 1.104 71 V CA -1.334 61.027 62.300 0.101 0.000 1.006 71 V CB 1.777 33.648 31.823 0.080 0.000 1.058 71 V HN 0.403 nan 8.190 nan 0.000 0.440 72 K N 2.326 122.790 120.400 0.108 0.000 2.350 72 K HA 0.537 4.853 4.320 -0.006 0.000 0.279 72 K C -0.706 175.988 176.600 0.157 0.000 1.027 72 K CA 0.273 56.606 56.287 0.076 0.000 0.969 72 K CB 0.454 32.956 32.500 0.004 0.000 0.954 72 K HN 0.861 nan 8.250 nan 0.000 0.474 73 Y N -0.981 119.325 120.300 0.011 0.000 2.615 73 Y HA 0.828 5.374 4.550 -0.007 0.000 0.341 73 Y C -1.170 174.735 175.900 0.008 0.000 1.089 73 Y CA -1.643 56.463 58.100 0.010 0.000 1.049 73 Y CB 1.511 39.979 38.460 0.014 0.000 1.296 73 Y HN 0.479 nan 8.280 nan 0.000 0.470 74 A N 1.994 124.861 122.820 0.078 0.000 2.547 74 A HA 0.694 5.011 4.320 -0.006 0.000 0.297 74 A C -2.135 175.509 177.584 0.101 0.000 1.056 74 A CA -0.843 51.191 52.037 -0.006 0.000 0.688 74 A CB 1.411 20.387 19.000 -0.041 0.000 1.282 74 A HN 0.817 nan 8.150 nan 0.000 0.400 75 L N 2.378 123.652 121.223 0.085 0.000 2.282 75 L HA 0.571 4.907 4.340 -0.006 0.000 0.288 75 L C 1.178 178.067 176.870 0.033 0.000 1.033 75 L CA -0.393 54.492 54.840 0.075 0.000 0.807 75 L CB 1.653 43.766 42.059 0.090 0.000 1.209 75 L HN 0.945 nan 8.230 nan 0.000 0.423 76 G N 1.928 110.741 108.800 0.023 0.000 2.621 76 G HA2 0.141 4.098 3.960 -0.006 0.000 0.271 76 G HA3 0.141 4.098 3.960 -0.006 0.000 0.271 76 G C -0.357 174.545 174.900 0.003 0.000 1.236 76 G CA -0.439 44.665 45.100 0.008 0.000 0.958 76 G HN 0.639 nan 8.290 nan 0.000 0.512 77 E N -0.795 119.403 120.200 -0.004 0.000 2.398 77 E HA 0.132 4.479 4.350 -0.006 0.000 0.263 77 E C 0.747 177.338 176.600 -0.015 0.000 1.046 77 E CA -0.341 56.055 56.400 -0.007 0.000 0.908 77 E CB 0.523 30.218 29.700 -0.009 0.000 0.963 77 E HN 0.378 nan 8.360 nan 0.000 0.431 78 R N 2.402 122.894 120.500 -0.014 0.000 2.522 78 R HA -0.047 4.290 4.340 -0.006 0.000 0.284 78 R C -0.400 175.873 176.300 -0.046 0.000 1.032 78 R CA 0.568 56.653 56.100 -0.026 0.000 1.049 78 R CB 0.389 30.680 30.300 -0.014 0.000 0.956 78 R HN 0.540 nan 8.270 nan 0.000 0.422 79 Q N 3.292 123.044 119.800 -0.080 0.000 2.788 79 Q HA 0.138 4.475 4.340 -0.006 0.000 0.278 79 Q C -0.108 175.766 176.000 -0.209 0.000 1.126 79 Q CA -0.300 55.428 55.803 -0.125 0.000 1.017 79 Q CB 1.305 29.961 28.738 -0.136 0.000 1.219 79 Q HN 0.950 nan 8.270 nan 0.000 0.503 80 S N 0.471 116.095 115.700 -0.127 0.000 3.938 80 S HA -0.351 4.116 4.470 -0.006 0.000 0.624 80 S C 0.917 175.451 174.600 -0.109 0.000 2.186 80 S CA 1.905 60.047 58.200 -0.096 0.000 4.144 80 S CB -1.051 62.092 63.200 -0.095 0.000 0.230 80 S HN 0.852 nan 8.310 nan 0.000 0.755 81 Y N 0.878 121.184 120.300 0.010 0.000 2.497 81 Y HA 0.272 4.816 4.550 -0.010 0.000 0.292 81 Y C 1.981 177.868 175.900 -0.023 0.000 1.137 81 Y CA 1.314 59.414 58.100 0.000 0.000 1.285 81 Y CB -0.466 37.990 38.460 -0.007 0.000 0.991 81 Y HN 0.358 nan 8.280 nan 0.000 0.556 82 K N 0.913 121.018 120.400 -0.492 0.000 2.365 82 K HA 0.205 4.522 4.320 -0.006 0.000 0.199 82 K C 1.282 177.810 176.600 -0.120 0.000 1.045 82 K CA 0.596 56.724 56.287 -0.265 0.000 0.962 82 K CB -0.285 32.007 32.500 -0.348 0.000 0.759 82 K HN 0.633 nan 8.250 nan 0.000 0.469 83 G N 0.526 109.265 108.800 -0.102 0.000 2.568 83 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.222 83 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.222 83 G C -0.764 174.108 174.900 -0.047 0.000 1.321 83 G CA -0.496 44.576 45.100 -0.046 0.000 0.893 83 G HN 0.162 nan 8.290 nan 0.000 0.569 84 S N 2.816 118.502 115.700 -0.024 0.000 2.454 84 S HA 0.731 5.197 4.470 -0.006 0.000 0.306 84 S C -2.595 172.000 174.600 -0.009 0.000 1.100 84 S CA -0.735 57.456 58.200 -0.014 0.000 1.087 84 S CB 2.454 65.656 63.200 0.004 0.000 1.019 84 S HN 0.725 nan 8.310 nan 0.000 0.480 85 P HA 0.256 nan 4.420 nan 0.000 0.285 85 P C -1.021 176.291 177.300 0.020 0.000 1.259 85 P CA -0.486 62.614 63.100 0.000 0.000 0.794 85 P CB 0.548 32.246 31.700 -0.002 0.000 0.940 86 M N 2.728 122.342 119.600 0.023 0.000 2.072 86 M HA 0.262 4.739 4.480 -0.006 0.000 0.331 86 M C -0.258 176.075 176.300 0.055 0.000 1.004 86 M CA -0.493 54.839 55.300 0.054 0.000 0.952 86 M CB 0.800 33.424 32.600 0.039 0.000 1.511 86 M HN 0.316 nan 8.290 nan 0.000 0.422 87 E N 5.368 125.612 120.200 0.073 0.000 2.146 87 E HA 0.424 4.770 4.350 -0.006 0.000 0.282 87 E C -1.453 175.205 176.600 0.095 0.000 0.989 87 E CA -0.427 56.010 56.400 0.062 0.000 0.799 87 E CB 1.088 30.814 29.700 0.043 0.000 1.088 87 E HN 0.719 nan 8.360 nan 0.000 0.397 88 I N 2.990 123.606 120.570 0.077 0.000 2.377 88 I HA 0.170 4.337 4.170 -0.006 0.000 0.293 88 I C -0.212 175.945 176.117 0.067 0.000 0.987 88 I CA -0.584 60.773 61.300 0.093 0.000 1.185 88 I CB 2.025 40.064 38.000 0.065 0.000 1.341 88 I HN 0.370 nan 8.210 nan 0.000 0.455 89 S N 6.853 122.597 115.700 0.073 0.000 2.430 89 S HA 0.455 4.921 4.470 -0.006 0.000 0.289 89 S C -0.082 174.545 174.600 0.045 0.000 1.143 89 S CA -0.627 57.602 58.200 0.048 0.000 1.067 89 S CB 0.356 63.580 63.200 0.040 0.000 0.964 89 S HN 0.327 nan 8.310 nan 0.000 0.485 90 L N 5.708 126.951 121.223 0.034 0.000 2.380 90 L HA 0.234 4.570 4.340 -0.006 0.000 0.273 90 L C -0.894 175.992 176.870 0.026 0.000 1.138 90 L CA -1.540 53.318 54.840 0.029 0.000 0.832 90 L CB 0.518 42.591 42.059 0.023 0.000 1.124 90 L HN 0.460 nan 8.230 nan 0.000 0.454 91 P HA 0.028 nan 4.420 nan 0.000 0.229 91 P C 0.055 177.365 177.300 0.017 0.000 1.160 91 P CA 1.107 64.220 63.100 0.022 0.000 0.777 91 P CB 0.520 32.234 31.700 0.023 0.000 0.814 92 I N -0.878 119.701 120.570 0.016 0.000 2.610 92 I HA 0.391 4.558 4.170 -0.006 0.000 0.289 92 I C -0.255 175.869 176.117 0.012 0.000 1.163 92 I CA -1.594 59.713 61.300 0.012 0.000 1.044 92 I CB 2.165 40.172 38.000 0.011 0.000 1.251 92 I HN -0.236 nan 8.210 nan 0.000 0.424 93 A N 7.277 130.103 122.820 0.010 0.000 2.567 93 A HA 0.356 4.672 4.320 -0.006 0.000 0.240 93 A C -0.220 177.369 177.584 0.008 0.000 1.053 93 A CA 0.405 52.448 52.037 0.009 0.000 0.755 93 A CB 0.009 19.014 19.000 0.008 0.000 0.978 93 A HN 0.660 nan 8.150 nan 0.000 0.507 94 L N 2.742 123.970 121.223 0.008 0.000 2.343 94 L HA 0.458 4.794 4.340 -0.006 0.000 0.275 94 L C 0.979 177.853 176.870 0.006 0.000 1.056 94 L CA -0.500 54.344 54.840 0.007 0.000 0.804 94 L CB 1.728 43.792 42.059 0.008 0.000 1.203 94 L HN 0.915 nan 8.230 nan 0.000 0.440 95 S N 1.330 117.032 115.700 0.004 0.000 2.693 95 S HA 0.307 4.773 4.470 -0.006 0.000 0.276 95 S C -0.267 174.335 174.600 0.003 0.000 1.192 95 S CA -0.897 57.305 58.200 0.003 0.000 0.994 95 S CB 1.360 64.561 63.200 0.002 0.000 1.012 95 S HN 0.571 nan 8.310 nan 0.000 0.550 96 K N 0.870 121.272 120.400 0.002 0.000 2.472 96 K HA -0.006 4.311 4.320 -0.006 0.000 0.280 96 K C -0.110 176.491 176.600 0.001 0.000 1.028 96 K CA 0.532 56.820 56.287 0.002 0.000 1.045 96 K CB -0.264 32.237 32.500 0.002 0.000 0.902 96 K HN 0.704 nan 8.250 nan 0.000 0.478 97 N N 1.234 119.935 118.700 0.001 0.000 2.984 97 N HA -0.218 4.518 4.740 -0.006 0.000 0.227 97 N C -0.531 174.978 175.510 -0.001 0.000 0.903 97 N CA 0.902 53.951 53.050 -0.001 0.000 0.995 97 N CB -0.899 37.585 38.487 -0.003 0.000 1.065 97 N HN 0.786 nan 8.380 nan 0.000 0.585 98 Q N 1.043 120.843 119.800 0.001 0.000 2.373 98 Q HA 0.226 4.562 4.340 -0.006 0.000 0.255 98 Q C -0.534 175.468 176.000 0.003 0.000 0.980 98 Q CA 0.397 56.201 55.803 0.001 0.000 0.882 98 Q CB 0.641 29.380 28.738 0.002 0.000 1.249 98 Q HN 0.159 nan 8.270 nan 0.000 0.438 99 E N 3.132 123.333 120.200 0.003 0.000 2.212 99 E HA 0.528 4.874 4.350 -0.006 0.000 0.268 99 E C -0.822 175.783 176.600 0.008 0.000 0.902 99 E CA -0.643 55.761 56.400 0.006 0.000 0.779 99 E CB 1.594 31.296 29.700 0.004 0.000 1.172 99 E HN 0.585 nan 8.360 nan 0.000 0.409 100 I N -2.013 118.566 120.570 0.014 0.000 2.969 100 I HA 0.589 4.756 4.170 -0.006 0.000 0.307 100 I C -0.945 175.187 176.117 0.025 0.000 1.149 100 I CA -1.314 59.996 61.300 0.017 0.000 1.008 100 I CB 1.813 39.823 38.000 0.017 0.000 1.232 100 I HN 0.128 nan 8.210 nan 0.000 0.435 101 V N 4.531 124.461 119.914 0.027 0.000 2.394 101 V HA 0.489 4.605 4.120 -0.006 0.000 0.282 101 V C -0.029 176.087 176.094 0.037 0.000 1.031 101 V CA -0.328 61.995 62.300 0.038 0.000 0.881 101 V CB 1.330 33.178 31.823 0.041 0.000 0.982 101 V HN 0.482 nan 8.190 nan 0.000 0.451 102 I N 3.910 124.503 120.570 0.039 0.000 2.389 102 I HA 0.449 4.615 4.170 -0.006 0.000 0.288 102 I C 0.003 176.143 176.117 0.037 0.000 0.999 102 I CA -0.314 61.004 61.300 0.031 0.000 1.129 102 I CB 1.751 39.762 38.000 0.019 0.000 1.288 102 I HN 0.602 nan 8.210 nan 0.000 0.444 103 E N 7.075 127.297 120.200 0.037 0.000 2.073 103 E HA 0.489 4.835 4.350 -0.006 0.000 0.269 103 E C -1.072 175.549 176.600 0.035 0.000 0.917 103 E CA -0.602 55.828 56.400 0.051 0.000 0.757 103 E CB 1.187 30.922 29.700 0.059 0.000 1.111 103 E HN 0.483 nan 8.360 nan 0.000 0.410 104 I N 2.899 123.500 120.570 0.052 0.000 2.339 104 I HA 0.174 4.340 4.170 -0.006 0.000 0.290 104 I C -0.014 176.202 176.117 0.165 0.000 0.994 104 I CA -0.439 60.887 61.300 0.044 0.000 1.191 104 I CB 1.800 39.792 38.000 -0.014 0.000 1.343 104 I HN 0.287 nan 8.210 nan 0.000 0.458 105 S N 6.923 122.668 115.700 0.075 0.000 2.499 105 S HA 0.634 5.100 4.470 -0.006 0.000 0.275 105 S C -0.471 174.186 174.600 0.095 0.000 1.257 105 S CA -0.415 57.812 58.200 0.044 0.000 1.050 105 S CB 0.263 63.451 63.200 -0.020 0.000 0.937 105 S HN 0.480 nan 8.310 nan 0.000 0.490 106 F N 0.220 120.137 119.950 -0.054 0.000 2.715 106 F HA 0.818 5.342 4.527 -0.006 0.000 0.318 106 F C -0.853 174.928 175.800 -0.031 0.000 1.141 106 F CA -1.160 56.810 58.000 -0.050 0.000 0.950 106 F CB 1.343 40.310 39.000 -0.056 0.000 1.374 106 F HN 0.448 nan 8.300 nan 0.000 0.477 107 E N 0.635 120.882 120.200 0.079 0.000 2.343 107 E HA 0.404 4.750 4.350 -0.006 0.000 0.278 107 E C -1.347 175.362 176.600 0.182 0.000 0.910 107 E CA -0.893 55.503 56.400 -0.007 0.000 0.757 107 E CB 2.363 32.035 29.700 -0.047 0.000 1.218 107 E HN 0.943 nan 8.360 nan 0.000 0.435 108 T N 0.240 114.898 114.554 0.173 0.000 2.882 108 T HA 0.323 4.669 4.350 -0.006 0.000 0.287 108 T C 0.411 175.161 174.700 0.084 0.000 1.014 108 T CA -0.668 61.531 62.100 0.164 0.000 1.049 108 T CB 1.575 70.558 68.868 0.193 0.000 1.001 108 T HN 0.246 nan 8.240 nan 0.000 0.525 109 S N 1.433 117.177 115.700 0.072 0.000 2.586 109 S HA 0.393 4.860 4.470 -0.006 0.000 0.274 109 S C -1.674 172.946 174.600 0.033 0.000 1.281 109 S CA -1.730 56.488 58.200 0.030 0.000 1.035 109 S CB 0.570 63.787 63.200 0.027 0.000 0.962 109 S HN 0.595 nan 8.310 nan 0.000 0.512 110 P HA -0.045 nan 4.420 nan 0.000 0.222 110 P C 0.516 177.834 177.300 0.030 0.000 1.147 110 P CA 1.019 64.067 63.100 -0.087 0.000 0.790 110 P CB -0.056 31.529 31.700 -0.191 0.000 0.780 111 K N -1.028 119.384 120.400 0.018 0.000 2.417 111 K HA 0.140 4.457 4.320 -0.006 0.000 0.196 111 K C 0.594 177.207 176.600 0.022 0.000 1.023 111 K CA -0.186 56.111 56.287 0.017 0.000 1.122 111 K CB -0.270 32.231 32.500 0.001 0.000 0.850 111 K HN -0.200 nan 8.250 nan 0.000 0.521 112 S N 1.974 117.707 115.700 0.054 0.000 3.074 112 S HA -0.091 4.375 4.470 -0.006 0.000 0.359 112 S C 1.139 175.719 174.600 -0.033 0.000 1.207 112 S CA 0.266 58.490 58.200 0.040 0.000 1.061 112 S CB 0.164 63.411 63.200 0.079 0.000 0.769 112 S HN 0.568 nan 8.310 nan 0.000 0.512 113 S N 4.334 120.015 115.700 -0.031 0.000 2.507 113 S HA -0.016 4.450 4.470 -0.006 0.000 0.235 113 S C 1.784 176.201 174.600 -0.305 0.000 0.988 113 S CA 0.514 58.627 58.200 -0.145 0.000 0.944 113 S CB -0.363 62.833 63.200 -0.008 0.000 0.762 113 S HN 0.953 nan 8.310 nan 0.000 0.526 114 A N 1.022 123.768 122.820 -0.124 0.000 2.016 114 A HA 0.440 4.756 4.320 -0.006 0.000 0.217 114 A C 0.912 178.425 177.584 -0.118 0.000 1.162 114 A CA 0.302 52.290 52.037 -0.081 0.000 0.662 114 A CB -0.244 18.768 19.000 0.019 0.000 0.812 114 A HN 0.560 nan 8.150 nan 0.000 0.450 115 L N -0.881 120.219 121.223 -0.205 0.000 2.333 115 L HA 0.516 4.852 4.340 -0.006 0.000 0.269 115 L C -0.225 176.341 176.870 -0.506 0.000 1.010 115 L CA -0.597 54.032 54.840 -0.352 0.000 0.818 115 L CB 1.791 43.617 42.059 -0.388 0.000 1.306 115 L HN 0.273 nan 8.230 nan 0.000 0.430 116 Q N 1.175 120.533 119.800 -0.736 0.000 2.325 116 Q HA 0.346 4.683 4.340 -0.006 0.000 0.270 116 Q C -1.966 173.687 176.000 -0.579 0.000 1.020 116 Q CA -0.625 54.791 55.803 -0.644 0.000 0.785 116 Q CB 1.594 29.923 28.738 -0.683 0.000 1.259 116 Q HN 0.482 nan 8.270 nan 0.000 0.452 117 W N 4.957 126.158 121.300 -0.166 0.000 2.361 117 W HA 0.471 5.127 4.660 -0.007 0.000 0.309 117 W C -0.733 175.821 176.519 0.058 0.000 1.122 117 W CA -0.422 56.916 57.345 -0.012 0.000 1.208 117 W CB 0.772 30.230 29.460 -0.005 0.000 1.246 117 W HN 0.401 nan 8.180 nan 0.000 0.490 118 L N 3.961 125.399 121.223 0.359 0.000 2.341 118 L HA 0.502 4.838 4.340 -0.006 0.000 0.278 118 L C 0.823 177.859 176.870 0.276 0.000 1.005 118 L CA -1.012 53.992 54.840 0.273 0.000 0.818 118 L CB 1.490 43.703 42.059 0.258 0.000 1.259 118 L HN 0.446 nan 8.230 nan 0.000 0.418 119 T N -0.885 113.781 114.554 0.186 0.000 2.766 119 T HA 0.202 4.548 4.350 -0.006 0.000 0.295 119 T C -1.912 172.850 174.700 0.104 0.000 1.024 119 T CA -1.438 60.741 62.100 0.132 0.000 1.018 119 T CB 0.959 69.879 68.868 0.085 0.000 1.002 119 T HN 0.328 nan 8.240 nan 0.000 0.532 120 P HA -0.085 nan 4.420 nan 0.000 0.216 120 P C 1.434 178.757 177.300 0.039 0.000 1.150 120 P CA 0.925 64.049 63.100 0.040 0.000 0.843 120 P CB 0.039 31.732 31.700 -0.012 0.000 0.787 121 E N -0.613 119.607 120.200 0.033 0.000 2.418 121 E HA -0.122 4.224 4.350 -0.006 0.000 0.197 121 E C 1.709 178.333 176.600 0.041 0.000 1.026 121 E CA 0.794 57.211 56.400 0.029 0.000 0.862 121 E CB -0.421 29.291 29.700 0.020 0.000 0.799 121 E HN 0.496 nan 8.360 nan 0.000 0.518 122 Q N 0.340 120.174 119.800 0.057 0.000 2.403 122 Q HA 0.014 4.350 4.340 -0.006 0.000 0.203 122 Q C 0.738 176.763 176.000 0.042 0.000 0.932 122 Q CA 0.359 56.201 55.803 0.064 0.000 0.945 122 Q CB 0.427 29.220 28.738 0.092 0.000 1.045 122 Q HN 0.215 nan 8.270 nan 0.000 0.511 123 T N -4.237 110.339 114.554 0.038 0.000 2.923 123 T HA 0.296 4.643 4.350 -0.006 0.000 0.281 123 T C 1.107 175.815 174.700 0.013 0.000 0.995 123 T CA -0.598 61.506 62.100 0.007 0.000 0.985 123 T CB 1.668 70.573 68.868 0.062 0.000 1.114 123 T HN -0.192 nan 8.240 nan 0.000 0.548 124 S N 0.300 116.003 115.700 0.006 0.000 2.355 124 S HA 0.087 4.553 4.470 -0.006 0.000 0.222 124 S C 2.243 176.865 174.600 0.037 0.000 1.031 124 S CA 1.157 59.369 58.200 0.020 0.000 0.993 124 S CB -0.963 62.249 63.200 0.020 0.000 0.859 124 S HN 0.946 nan 8.310 nan 0.000 0.453 125 G N 0.704 109.540 108.800 0.061 0.000 2.511 125 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.217 125 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.217 125 G C 0.449 175.372 174.900 0.038 0.000 1.133 125 G CA 0.493 45.633 45.100 0.067 0.000 0.792 125 G HN 0.300 nan 8.290 nan 0.000 0.539 126 K N -0.804 119.614 120.400 0.030 0.000 3.472 126 K HA -0.232 4.084 4.320 -0.006 0.000 0.315 126 K C 0.983 177.557 176.600 -0.043 0.000 1.320 126 K CA 1.646 57.935 56.287 0.003 0.000 0.962 126 K CB -1.527 30.973 32.500 0.000 0.000 1.251 126 K HN 0.631 nan 8.250 nan 0.000 0.443 127 E N -0.140 120.012 120.200 -0.079 0.000 2.372 127 E HA 0.043 4.390 4.350 -0.006 0.000 0.201 127 E C 0.049 176.356 176.600 -0.488 0.000 0.938 127 E CA 0.095 56.322 56.400 -0.289 0.000 0.944 127 E CB 0.531 30.017 29.700 -0.356 0.000 0.937 127 E HN 0.392 nan 8.360 nan 0.000 0.495 128 H N 0.022 119.091 119.070 -0.002 0.000 2.768 128 H HA 0.314 4.867 4.556 -0.006 0.000 0.371 128 H C -2.443 172.856 175.328 -0.049 0.000 1.151 128 H CA -2.142 53.877 56.048 -0.047 0.000 1.165 128 H CB 1.689 31.425 29.762 -0.044 0.000 1.722 128 H HN 0.082 nan 8.280 nan 0.000 0.543 129 P HA 0.190 nan 4.420 nan 0.000 0.289 129 P C -1.122 176.190 177.300 0.021 0.000 1.299 129 P CA -0.247 62.827 63.100 -0.044 0.000 0.766 129 P CB 1.546 33.133 31.700 -0.187 0.000 1.226 130 Y N -1.186 119.197 120.300 0.138 0.000 2.521 130 Y HA 0.536 5.082 4.550 -0.006 0.000 0.332 130 Y C -1.741 174.357 175.900 0.330 0.000 1.121 130 Y CA -1.014 57.224 58.100 0.229 0.000 1.037 130 Y CB 1.530 40.092 38.460 0.171 0.000 1.330 130 Y HN 0.266 nan 8.280 nan 0.000 0.452 131 L N 7.446 128.737 121.223 0.112 0.000 2.385 131 L HA 0.775 5.112 4.340 -0.006 0.000 0.273 131 L C -1.886 174.900 176.870 -0.141 0.000 0.990 131 L CA -0.766 53.931 54.840 -0.239 0.000 0.821 131 L CB 1.324 43.002 42.059 -0.635 0.000 1.279 131 L HN 0.458 nan 8.230 nan 0.000 0.412 132 F N 1.955 121.865 119.950 -0.067 0.000 2.599 132 F HA 0.907 5.430 4.527 -0.007 0.000 0.311 132 F C -0.506 175.326 175.800 0.053 0.000 1.076 132 F CA -0.737 57.295 58.000 0.054 0.000 0.937 132 F CB 1.297 40.456 39.000 0.265 0.000 1.282 132 F HN 0.574 nan 8.300 nan 0.000 0.460 133 S N 1.719 117.656 115.700 0.395 0.000 2.638 133 S HA 0.729 5.196 4.470 -0.006 0.000 0.298 133 S C -0.953 173.888 174.600 0.401 0.000 1.111 133 S CA -0.534 57.807 58.200 0.236 0.000 1.027 133 S CB 1.842 65.070 63.200 0.047 0.000 1.064 133 S HN 0.950 nan 8.310 nan 0.000 0.525 134 Q N 1.172 121.136 119.800 0.272 0.000 2.650 134 Q HA 0.437 4.774 4.340 -0.006 0.000 0.239 134 Q C -0.710 175.373 176.000 0.139 0.000 0.893 134 Q CA -0.488 55.457 55.803 0.236 0.000 0.755 134 Q CB 0.402 29.331 28.738 0.319 0.000 1.349 134 Q HN 0.769 nan 8.270 nan 0.000 0.461 135 C N 2.134 121.490 119.300 0.093 0.000 2.512 135 C HA 0.190 4.646 4.460 -0.006 0.000 0.276 135 C C 0.962 176.021 174.990 0.115 0.000 1.368 135 C CA 0.127 59.217 59.018 0.121 0.000 1.755 135 C CB -0.146 27.634 27.740 0.067 0.000 2.008 135 C HN 0.783 nan 8.230 nan 0.000 0.511 136 Q N 0.258 120.083 119.800 0.042 0.000 2.313 136 Q HA 0.380 4.716 4.340 -0.006 0.000 0.266 136 Q C 0.784 176.597 176.000 -0.310 0.000 0.989 136 Q CA 0.153 55.834 55.803 -0.203 0.000 0.890 136 Q CB 1.020 29.606 28.738 -0.253 0.000 1.200 136 Q HN 0.503 nan 8.270 nan 0.000 0.396 137 A N 4.875 127.320 122.820 -0.624 0.000 1.862 137 A HA 0.055 4.371 4.320 -0.006 0.000 0.211 137 A C 1.099 178.354 177.584 -0.548 0.000 1.220 137 A CA 0.760 52.132 52.037 -1.109 0.000 0.616 137 A CB -0.019 17.796 19.000 -1.975 0.000 0.878 137 A HN 0.826 nan 8.150 nan 0.000 0.453 138 I N -4.615 115.627 120.570 -0.548 0.000 3.064 138 I HA 0.445 4.611 4.170 -0.006 0.000 0.340 138 I C 0.190 176.068 176.117 -0.399 0.000 1.405 138 I CA -0.325 60.788 61.300 -0.312 0.000 0.912 138 I CB 0.149 38.031 38.000 -0.197 0.000 1.993 138 I HN 0.132 nan 8.210 nan 0.000 0.547 139 H N -0.160 118.891 119.070 -0.033 0.000 2.874 139 H HA 0.145 4.697 4.556 -0.006 0.000 0.264 139 H C 1.919 177.236 175.328 -0.018 0.000 1.007 139 H CA 0.142 56.178 56.048 -0.019 0.000 1.207 139 H CB 0.541 30.294 29.762 -0.015 0.000 1.487 139 H HN 0.687 nan 8.280 nan 0.000 0.505 140 C N 2.485 121.827 119.300 0.070 0.000 2.403 140 C HA -0.169 4.287 4.460 -0.006 0.000 0.279 140 C C 3.001 177.971 174.990 -0.033 0.000 1.269 140 C CA 1.487 60.509 59.018 0.007 0.000 1.774 140 C CB -0.746 26.993 27.740 -0.002 0.000 1.993 140 C HN 0.629 nan 8.230 nan 0.000 0.496 141 R N 0.913 121.400 120.500 -0.022 0.000 2.241 141 R HA 0.010 4.346 4.340 -0.006 0.000 0.224 141 R C 1.786 178.062 176.300 -0.040 0.000 1.101 141 R CA 1.632 57.703 56.100 -0.048 0.000 0.995 141 R CB -0.602 29.680 30.300 -0.031 0.000 0.870 141 R HN 0.488 nan 8.270 nan 0.000 0.463 142 A N 0.815 123.640 122.820 0.008 0.000 2.251 142 A HA 0.225 4.541 4.320 -0.006 0.000 0.209 142 A C 1.715 179.308 177.584 0.014 0.000 1.187 142 A CA 0.162 52.217 52.037 0.029 0.000 0.823 142 A CB -0.100 18.949 19.000 0.082 0.000 0.846 142 A HN 0.347 nan 8.150 nan 0.000 0.486 143 I N -1.289 119.260 120.570 -0.035 0.000 3.300 143 I HA 0.216 4.383 4.170 -0.006 0.000 0.279 143 I C -0.061 175.939 176.117 -0.196 0.000 1.172 143 I CA 0.292 61.571 61.300 -0.036 0.000 1.431 143 I CB 0.385 38.356 38.000 -0.049 0.000 1.240 143 I HN 0.341 nan 8.210 nan 0.000 0.453 144 L N -2.526 118.478 121.223 -0.366 0.000 2.506 144 L HA 0.675 5.012 4.340 -0.006 0.000 0.257 144 L C -3.201 173.387 176.870 -0.471 0.000 0.964 144 L CA -1.982 52.400 54.840 -0.763 0.000 0.836 144 L CB 0.809 42.449 42.059 -0.697 0.000 1.384 144 L HN -0.286 nan 8.230 nan 0.000 0.410 145 P HA 0.375 nan 4.420 nan 0.000 0.268 145 P C -0.818 176.366 177.300 -0.192 0.000 1.204 145 P CA -0.235 62.712 63.100 -0.256 0.000 0.768 145 P CB 0.567 32.137 31.700 -0.217 0.000 0.842 146 C N 0.437 119.664 119.300 -0.121 0.000 3.275 146 C HA 0.334 4.791 4.460 -0.006 0.000 0.340 146 C C -0.788 174.176 174.990 -0.044 0.000 1.366 146 C CA -0.952 58.015 59.018 -0.084 0.000 1.227 146 C CB 0.726 28.409 27.740 -0.095 0.000 1.512 146 C HN 0.474 nan 8.230 nan 0.000 0.461 147 Q N 1.108 120.892 119.800 -0.025 0.000 2.513 147 Q HA 0.161 4.498 4.340 -0.006 0.000 0.227 147 Q C -0.433 175.575 176.000 0.012 0.000 1.257 147 Q CA 0.303 56.103 55.803 -0.005 0.000 0.915 147 Q CB 0.152 28.890 28.738 -0.001 0.000 1.507 147 Q HN 0.593 nan 8.270 nan 0.000 0.543 148 D N 2.317 122.731 120.400 0.022 0.000 2.688 148 D HA 0.017 4.654 4.640 -0.006 0.000 0.228 148 D C -0.886 175.480 176.300 0.110 0.000 1.116 148 D CA 0.322 54.357 54.000 0.058 0.000 1.023 148 D CB 0.081 40.904 40.800 0.039 0.000 1.100 148 D HN 0.278 nan 8.370 nan 0.000 0.487 149 T N 0.593 115.203 114.554 0.093 0.000 2.952 149 T HA 0.372 4.718 4.350 -0.006 0.000 0.305 149 T C -2.369 172.347 174.700 0.027 0.000 1.064 149 T CA -1.666 60.469 62.100 0.059 0.000 1.008 149 T CB 1.987 70.863 68.868 0.012 0.000 1.078 149 T HN -0.098 nan 8.240 nan 0.000 0.459 150 P HA 0.064 nan 4.420 nan 0.000 0.242 150 P C 1.072 178.323 177.300 -0.083 0.000 1.197 150 P CA 0.262 63.327 63.100 -0.060 0.000 0.765 150 P CB -0.076 31.422 31.700 -0.338 0.000 0.936 151 S N -1.777 113.872 115.700 -0.085 0.000 2.603 151 S HA 0.104 4.570 4.470 -0.006 0.000 0.220 151 S C 0.691 175.275 174.600 -0.027 0.000 0.967 151 S CA -0.135 58.028 58.200 -0.062 0.000 0.920 151 S CB -0.558 62.609 63.200 -0.056 0.000 0.773 151 S HN -0.081 nan 8.310 nan 0.000 0.529 152 V N 1.550 121.456 119.914 -0.013 0.000 2.588 152 V HA 0.490 4.606 4.120 -0.006 0.000 0.304 152 V C -0.623 175.475 176.094 0.006 0.000 1.042 152 V CA -0.779 61.521 62.300 0.000 0.000 0.877 152 V CB 2.050 33.875 31.823 0.004 0.000 0.996 152 V HN 0.238 nan 8.190 nan 0.000 0.425 153 K N 5.436 125.844 120.400 0.013 0.000 2.397 153 K HA 0.808 5.124 4.320 -0.006 0.000 0.253 153 K C -1.255 175.363 176.600 0.029 0.000 0.932 153 K CA -0.627 55.674 56.287 0.024 0.000 0.795 153 K CB 2.431 34.955 32.500 0.039 0.000 1.159 153 K HN 0.637 nan 8.250 nan 0.000 0.424 154 L N -1.181 120.065 121.223 0.037 0.000 2.376 154 L HA 0.660 4.997 4.340 -0.006 0.000 0.258 154 L C -0.062 176.848 176.870 0.067 0.000 1.013 154 L CA -0.893 53.976 54.840 0.048 0.000 0.822 154 L CB 1.835 43.912 42.059 0.030 0.000 1.388 154 L HN 0.564 nan 8.230 nan 0.000 0.413 155 T N -1.281 113.322 114.554 0.082 0.000 2.881 155 T HA 0.691 5.037 4.350 -0.006 0.000 0.278 155 T C -0.705 173.964 174.700 -0.051 0.000 0.982 155 T CA -0.388 61.760 62.100 0.079 0.000 0.989 155 T CB 1.253 70.237 68.868 0.194 0.000 1.058 155 T HN 0.870 nan 8.240 nan 0.000 0.529 156 Y N -1.408 118.788 120.300 -0.173 0.000 2.571 156 Y HA 0.703 5.250 4.550 -0.006 0.000 0.341 156 Y C -0.775 175.099 175.900 -0.044 0.000 1.076 156 Y CA -1.198 56.697 58.100 -0.342 0.000 1.029 156 Y CB 1.156 39.485 38.460 -0.218 0.000 1.308 156 Y HN 1.013 nan 8.280 nan 0.000 0.461 157 T N 0.496 115.207 114.554 0.260 0.000 2.907 157 T HA 0.984 5.330 4.350 -0.006 0.000 0.292 157 T C -0.755 174.202 174.700 0.428 0.000 1.043 157 T CA -0.351 61.994 62.100 0.408 0.000 1.003 157 T CB 1.691 70.880 68.868 0.535 0.000 1.084 157 T HN 1.629 nan 8.240 nan 0.000 0.483 158 A N 1.501 124.553 122.820 0.386 0.000 2.574 158 A HA 0.743 5.060 4.320 -0.006 0.000 0.297 158 A C -1.311 176.441 177.584 0.280 0.000 1.062 158 A CA -1.010 51.179 52.037 0.254 0.000 0.686 158 A CB 1.458 20.659 19.000 0.335 0.000 1.285 158 A HN 0.863 nan 8.150 nan 0.000 0.403 159 E N 0.761 121.048 120.200 0.145 0.000 2.241 159 E HA 0.533 4.879 4.350 -0.006 0.000 0.263 159 E C -1.512 175.180 176.600 0.153 0.000 0.882 159 E CA -0.753 55.742 56.400 0.158 0.000 0.769 159 E CB 2.471 32.240 29.700 0.116 0.000 1.185 159 E HN 0.323 nan 8.360 nan 0.000 0.415 160 V N 2.168 122.221 119.914 0.231 0.000 2.443 160 V HA 0.267 4.383 4.120 -0.006 0.000 0.293 160 V C -0.194 176.024 176.094 0.207 0.000 1.021 160 V CA -0.728 61.701 62.300 0.214 0.000 0.848 160 V CB 1.638 33.625 31.823 0.273 0.000 0.998 160 V HN 0.644 nan 8.190 nan 0.000 0.424 161 S N 4.984 120.763 115.700 0.131 0.000 2.499 161 S HA 0.785 5.252 4.470 -0.006 0.000 0.279 161 S C -0.499 174.189 174.600 0.147 0.000 1.219 161 S CA -0.336 57.936 58.200 0.120 0.000 1.062 161 S CB 1.068 64.308 63.200 0.067 0.000 0.978 161 S HN 1.222 nan 8.310 nan 0.000 0.489 162 V N 2.066 122.093 119.914 0.189 0.000 3.087 162 V HA 0.733 4.849 4.120 -0.006 0.000 0.306 162 V C -3.087 173.132 176.094 0.208 0.000 1.187 162 V CA -2.820 59.620 62.300 0.234 0.000 0.999 162 V CB 1.150 33.144 31.823 0.285 0.000 1.049 162 V HN 0.635 nan 8.190 nan 0.000 0.431 163 P HA 0.084 nan 4.420 nan 0.000 0.263 163 P C 0.563 177.939 177.300 0.127 0.000 1.175 163 P CA 0.238 63.430 63.100 0.153 0.000 0.761 163 P CB 0.359 32.145 31.700 0.143 0.000 0.794 164 K N 3.795 124.249 120.400 0.090 0.000 2.209 164 K HA -0.157 4.159 4.320 -0.006 0.000 0.204 164 K C 1.099 177.744 176.600 0.074 0.000 1.048 164 K CA 1.230 57.562 56.287 0.075 0.000 0.940 164 K CB -0.278 32.245 32.500 0.039 0.000 0.729 164 K HN 0.384 nan 8.250 nan 0.000 0.451 165 E N 1.601 121.825 120.200 0.041 0.000 2.482 165 E HA -0.018 4.328 4.350 -0.006 0.000 0.196 165 E C 0.650 177.195 176.600 -0.092 0.000 1.047 165 E CA 0.267 56.656 56.400 -0.019 0.000 0.869 165 E CB -0.232 29.453 29.700 -0.025 0.000 0.836 165 E HN 0.393 nan 8.360 nan 0.000 0.520 166 L N 0.659 121.869 121.223 -0.022 0.000 2.365 166 L HA 0.459 4.796 4.340 -0.006 0.000 0.267 166 L C -0.113 176.796 176.870 0.065 0.000 1.033 166 L CA -1.239 53.579 54.840 -0.036 0.000 0.802 166 L CB 1.804 43.838 42.059 -0.041 0.000 1.267 166 L HN -0.227 nan 8.230 nan 0.000 0.457 167 V N 0.700 120.558 119.914 -0.093 0.000 2.495 167 V HA 0.604 4.720 4.120 -0.006 0.000 0.298 167 V C 0.071 175.837 176.094 -0.547 0.000 1.031 167 V CA -0.602 61.480 62.300 -0.363 0.000 0.871 167 V CB 1.629 33.327 31.823 -0.209 0.000 0.988 167 V HN 0.847 nan 8.190 nan 0.000 0.432 168 A N 6.205 128.421 122.820 -1.007 0.000 2.301 168 A HA 0.928 5.244 4.320 -0.006 0.000 0.312 168 A C -0.829 176.531 177.584 -0.373 0.000 1.182 168 A CA -0.387 51.350 52.037 -0.500 0.000 0.826 168 A CB 0.552 19.473 19.000 -0.132 0.000 1.134 168 A HN 0.788 nan 8.150 nan 0.000 0.501 169 L N 1.875 122.867 121.223 -0.385 0.000 2.393 169 L HA 0.696 5.033 4.340 -0.006 0.000 0.260 169 L C -0.241 176.279 176.870 -0.582 0.000 1.002 169 L CA -0.334 54.246 54.840 -0.434 0.000 0.818 169 L CB 2.208 43.905 42.059 -0.603 0.000 1.369 169 L HN 0.723 nan 8.230 nan 0.000 0.412 170 M N 0.159 119.315 119.600 -0.740 0.000 2.704 170 M HA 0.317 4.793 4.480 -0.006 0.000 0.284 170 M C -0.238 175.932 176.300 -0.216 0.000 1.275 170 M CA -0.729 54.239 55.300 -0.554 0.000 0.811 170 M CB 2.603 34.654 32.600 -0.914 0.000 1.741 170 M HN 0.597 nan 8.290 nan 0.000 0.458 171 S N 0.692 116.350 115.700 -0.071 0.000 4.120 171 S HA 0.650 5.116 4.470 -0.006 0.000 0.215 171 S C -0.397 174.204 174.600 0.001 0.000 1.347 171 S CA -0.306 57.878 58.200 -0.026 0.000 0.889 171 S CB -0.909 62.248 63.200 -0.071 0.000 1.585 171 S HN 0.761 nan 8.310 nan 0.000 0.447 172 A N 2.437 125.250 122.820 -0.012 0.000 2.549 172 A HA 0.529 4.845 4.320 -0.006 0.000 0.291 172 A C -0.908 176.746 177.584 0.117 0.000 1.034 172 A CA -0.981 51.044 52.037 -0.021 0.000 0.655 172 A CB 0.374 19.293 19.000 -0.135 0.000 1.299 172 A HN 0.415 nan 8.150 nan 0.000 0.427 173 I N 1.498 122.138 120.570 0.115 0.000 2.556 173 I HA 0.165 4.332 4.170 -0.006 0.000 0.284 173 I C 1.014 177.251 176.117 0.200 0.000 1.114 173 I CA 0.222 61.611 61.300 0.148 0.000 1.418 173 I CB 0.176 38.237 38.000 0.102 0.000 1.394 173 I HN 0.635 nan 8.210 nan 0.000 0.552 174 R N 4.143 124.764 120.500 0.200 0.000 2.449 174 R HA 0.008 4.344 4.340 -0.006 0.000 0.296 174 R C -0.061 176.241 176.300 0.003 0.000 1.047 174 R CA 0.157 56.321 56.100 0.106 0.000 1.018 174 R CB 0.383 30.766 30.300 0.139 0.000 0.962 174 R HN 0.482 nan 8.270 nan 0.000 0.428 175 D N 1.294 121.616 120.400 -0.129 0.000 2.599 175 D HA 0.215 4.852 4.640 -0.006 0.000 0.249 175 D C -0.219 176.023 176.300 -0.098 0.000 1.313 175 D CA 0.437 54.391 54.000 -0.077 0.000 0.815 175 D CB 0.654 41.425 40.800 -0.049 0.000 1.077 175 D HN 0.773 nan 8.370 nan 0.000 0.492 176 G N 0.768 109.501 108.800 -0.112 0.000 2.459 176 G HA2 0.127 4.084 3.960 -0.006 0.000 0.685 176 G HA3 0.127 4.084 3.960 -0.006 0.000 0.685 176 G C -1.083 173.731 174.900 -0.143 0.000 1.303 176 G CA -0.504 44.543 45.100 -0.089 0.000 0.907 176 G HN 0.242 nan 8.290 nan 0.000 0.632 177 E N -1.449 118.661 120.200 -0.151 0.000 2.367 177 E HA 0.852 5.198 4.350 -0.006 0.000 0.273 177 E C -0.426 176.053 176.600 -0.203 0.000 0.903 177 E CA -0.505 55.724 56.400 -0.284 0.000 0.764 177 E CB 2.603 32.020 29.700 -0.471 0.000 1.252 177 E HN 1.360 nan 8.360 nan 0.000 0.446 178 T N -1.439 112.984 114.554 -0.218 0.000 2.889 178 T HA 0.453 4.799 4.350 -0.006 0.000 0.315 178 T C -2.996 171.621 174.700 -0.138 0.000 1.291 178 T CA -1.948 60.070 62.100 -0.137 0.000 1.028 178 T CB 1.170 69.987 68.868 -0.085 0.000 1.235 178 T HN 0.245 nan 8.240 nan 0.000 0.491 179 P HA 0.214 nan 4.420 nan 0.000 0.267 179 P C -0.617 176.654 177.300 -0.049 0.000 1.200 179 P CA -0.089 62.971 63.100 -0.066 0.000 0.772 179 P CB 0.299 31.975 31.700 -0.040 0.000 0.855 180 D N 3.354 123.735 120.400 -0.032 0.000 2.338 180 D HA 0.081 4.717 4.640 -0.006 0.000 0.255 180 D C -1.551 174.745 176.300 -0.007 0.000 1.237 180 D CA -2.050 51.942 54.000 -0.014 0.000 0.883 180 D CB 0.393 41.194 40.800 0.002 0.000 1.087 180 D HN 0.105 nan 8.370 nan 0.000 0.485 181 P HA -0.096 nan 4.420 nan 0.000 0.223 181 P C 0.235 177.535 177.300 0.001 0.000 1.144 181 P CA 1.027 64.125 63.100 -0.003 0.000 0.783 181 P CB 0.258 31.957 31.700 -0.002 0.000 0.771 182 E N -1.585 118.617 120.200 0.003 0.000 2.474 182 E HA 0.070 4.416 4.350 -0.006 0.000 0.195 182 E C 0.050 176.654 176.600 0.007 0.000 1.039 182 E CA 0.122 56.525 56.400 0.005 0.000 0.881 182 E CB 0.196 29.899 29.700 0.005 0.000 0.970 182 E HN 0.087 nan 8.360 nan 0.000 0.486 183 D N -0.226 120.179 120.400 0.008 0.000 2.266 183 D HA 0.061 4.697 4.640 -0.006 0.000 0.218 183 D C -2.498 173.810 176.300 0.013 0.000 1.311 183 D CA -1.401 52.607 54.000 0.013 0.000 0.918 183 D CB 1.181 41.993 40.800 0.020 0.000 1.530 183 D HN -0.249 nan 8.370 nan 0.000 0.514 184 P HA -0.042 nan 4.420 nan 0.000 0.231 184 P C 1.075 178.385 177.300 0.016 0.000 1.158 184 P CA 0.681 63.786 63.100 0.009 0.000 0.763 184 P CB 0.161 31.865 31.700 0.007 0.000 0.805 185 S N -2.005 113.709 115.700 0.024 0.000 2.631 185 S HA 0.159 4.625 4.470 -0.006 0.000 0.217 185 S C 0.728 175.355 174.600 0.045 0.000 0.958 185 S CA -0.248 57.973 58.200 0.035 0.000 0.920 185 S CB -0.339 62.885 63.200 0.040 0.000 0.776 185 S HN 0.038 nan 8.310 nan 0.000 0.517 186 R N 0.095 120.616 120.500 0.035 0.000 2.795 186 R HA 0.593 4.930 4.340 -0.006 0.000 0.275 186 R C -1.171 175.135 176.300 0.010 0.000 0.981 186 R CA -0.779 55.347 56.100 0.044 0.000 0.917 186 R CB 1.664 31.996 30.300 0.054 0.000 1.202 186 R HN 0.109 nan 8.270 nan 0.000 0.469 187 K N 1.457 121.861 120.400 0.008 0.000 2.259 187 K HA 0.501 4.817 4.320 -0.006 0.000 0.249 187 K C -0.672 175.876 176.600 -0.087 0.000 0.942 187 K CA -0.624 55.599 56.287 -0.107 0.000 0.816 187 K CB 1.945 34.296 32.500 -0.249 0.000 1.155 187 K HN 0.365 nan 8.250 nan 0.000 0.428 188 I N 3.140 123.620 120.570 -0.149 0.000 2.321 188 I HA 0.233 4.399 4.170 -0.006 0.000 0.291 188 I C -0.819 175.166 176.117 -0.219 0.000 0.998 188 I CA -0.694 60.558 61.300 -0.080 0.000 1.227 188 I CB 0.514 38.494 38.000 -0.032 0.000 1.368 188 I HN 0.410 nan 8.210 nan 0.000 0.466 189 Y N 5.684 125.971 120.300 -0.022 0.000 2.361 189 Y HA 0.478 5.024 4.550 -0.006 0.000 0.332 189 Y C 0.145 175.835 175.900 -0.350 0.000 1.101 189 Y CA -0.470 57.524 58.100 -0.178 0.000 1.137 189 Y CB 1.353 39.773 38.460 -0.067 0.000 1.207 189 Y HN 0.393 nan 8.280 nan 0.000 0.463 190 K N 2.952 123.057 120.400 -0.492 0.000 2.267 190 K HA 0.699 5.015 4.320 -0.006 0.000 0.246 190 K C -1.773 174.328 176.600 -0.831 0.000 0.954 190 K CA -0.813 55.224 56.287 -0.417 0.000 0.824 190 K CB 1.907 34.322 32.500 -0.141 0.000 1.167 190 K HN 0.416 nan 8.250 nan 0.000 0.431 191 F N 1.348 121.366 119.950 0.113 0.000 2.608 191 F HA 0.504 5.028 4.527 -0.006 0.000 0.309 191 F C -0.638 175.189 175.800 0.045 0.000 1.103 191 F CA -0.871 57.176 58.000 0.078 0.000 0.954 191 F CB 1.477 40.541 39.000 0.107 0.000 1.267 191 F HN 0.316 nan 8.300 nan 0.000 0.444 192 I N 2.328 122.985 120.570 0.147 0.000 2.533 192 I HA 0.550 4.716 4.170 -0.006 0.000 0.290 192 I C -1.532 174.507 176.117 -0.131 0.000 1.056 192 I CA -0.590 60.721 61.300 0.018 0.000 1.057 192 I CB 1.724 39.753 38.000 0.047 0.000 1.240 192 I HN 0.618 nan 8.210 nan 0.000 0.423 193 Q N 6.600 126.204 119.800 -0.327 0.000 2.401 193 Q HA 0.377 4.713 4.340 -0.006 0.000 0.260 193 Q C -0.630 175.284 176.000 -0.144 0.000 1.034 193 Q CA -0.330 55.273 55.803 -0.334 0.000 0.737 193 Q CB 1.492 29.752 28.738 -0.797 0.000 1.227 193 Q HN 0.635 nan 8.270 nan 0.000 0.488 194 K N 1.868 122.225 120.400 -0.072 0.000 2.400 194 K HA 0.166 4.483 4.320 -0.006 0.000 0.194 194 K C -0.091 176.447 176.600 -0.103 0.000 1.033 194 K CA 0.191 56.441 56.287 -0.062 0.000 1.021 194 K CB 0.733 33.193 32.500 -0.067 0.000 0.808 194 K HN 0.310 nan 8.250 nan 0.000 0.505 195 V N 4.811 124.658 119.914 -0.111 0.000 2.407 195 V HA 0.145 4.261 4.120 -0.006 0.000 0.278 195 V C -2.265 173.814 176.094 -0.025 0.000 1.037 195 V CA -2.215 59.976 62.300 -0.181 0.000 0.900 195 V CB 1.031 32.558 31.823 -0.493 0.000 0.983 195 V HN 0.058 nan 8.190 nan 0.000 0.459 196 P HA 0.244 nan 4.420 nan 0.000 0.267 196 P C -0.677 176.693 177.300 0.117 0.000 1.205 196 P CA 0.297 63.421 63.100 0.040 0.000 0.765 196 P CB 0.554 32.257 31.700 0.006 0.000 0.828 197 I N 0.791 121.425 120.570 0.106 0.000 2.828 197 I HA 0.659 4.825 4.170 -0.006 0.000 0.302 197 I C -2.775 173.338 176.117 -0.007 0.000 1.101 197 I CA -3.565 57.785 61.300 0.084 0.000 1.031 197 I CB 2.415 40.471 38.000 0.092 0.000 1.231 197 I HN 0.042 nan 8.210 nan 0.000 0.427 198 P HA 0.039 nan 4.420 nan 0.000 0.271 198 P C 0.779 177.978 177.300 -0.168 0.000 1.218 198 P CA -0.328 62.700 63.100 -0.120 0.000 0.780 198 P CB 1.043 32.644 31.700 -0.166 0.000 0.901 199 C N 0.920 120.192 119.300 -0.046 0.000 2.472 199 C HA -0.069 4.388 4.460 -0.006 0.000 0.278 199 C C 2.496 177.467 174.990 -0.031 0.000 1.447 199 C CA 0.131 59.117 59.018 -0.053 0.000 1.773 199 C CB -2.611 25.111 27.740 -0.030 0.000 1.793 199 C HN 0.629 nan 8.230 nan 0.000 0.544 200 Y N 0.719 121.050 120.300 0.052 0.000 2.574 200 Y HA 0.262 4.809 4.550 -0.005 0.000 0.294 200 Y C 1.806 177.700 175.900 -0.010 0.000 1.142 200 Y CA 0.506 58.641 58.100 0.058 0.000 1.314 200 Y CB -0.862 37.720 38.460 0.204 0.000 0.991 200 Y HN 0.271 nan 8.280 nan 0.000 0.555 201 L N 0.912 121.877 121.223 -0.431 0.000 2.591 201 L HA 0.172 4.508 4.340 -0.006 0.000 0.228 201 L C 0.468 177.223 176.870 -0.191 0.000 1.133 201 L CA -0.076 54.556 54.840 -0.347 0.000 0.880 201 L CB -0.116 41.684 42.059 -0.433 0.000 1.033 201 L HN 0.174 nan 8.230 nan 0.000 0.450 202 I N 1.008 121.475 120.570 -0.172 0.000 2.598 202 I HA 0.161 4.327 4.170 -0.006 0.000 0.284 202 I C 0.423 176.413 176.117 -0.212 0.000 1.140 202 I CA 0.141 61.303 61.300 -0.229 0.000 1.420 202 I CB 0.632 38.416 38.000 -0.359 0.000 1.387 202 I HN 0.028 nan 8.210 nan 0.000 0.553 203 A N 7.038 129.729 122.820 -0.214 0.000 2.539 203 A HA 0.888 5.204 4.320 -0.006 0.000 0.296 203 A C -1.568 175.935 177.584 -0.136 0.000 1.073 203 A CA -0.503 51.405 52.037 -0.215 0.000 0.700 203 A CB 1.980 20.700 19.000 -0.467 0.000 1.296 203 A HN 0.566 nan 8.150 nan 0.000 0.405 204 L N 1.172 122.375 121.223 -0.032 0.000 2.445 204 L HA 0.826 5.162 4.340 -0.006 0.000 0.262 204 L C -1.638 175.245 176.870 0.022 0.000 0.974 204 L CA -0.372 54.421 54.840 -0.079 0.000 0.822 204 L CB 2.293 44.260 42.059 -0.154 0.000 1.339 204 L HN 0.602 nan 8.230 nan 0.000 0.409 205 V N 4.495 124.338 119.914 -0.119 0.000 2.709 205 V HA 0.736 4.853 4.120 -0.006 0.000 0.308 205 V C -1.061 174.843 176.094 -0.317 0.000 1.062 205 V CA -0.639 61.530 62.300 -0.219 0.000 0.901 205 V CB 2.301 33.924 31.823 -0.334 0.000 1.003 205 V HN 0.533 nan 8.190 nan 0.000 0.425 206 V N 2.963 122.666 119.914 -0.351 0.000 2.577 206 V HA 1.019 5.135 4.120 -0.006 0.000 0.303 206 V C 0.321 176.199 176.094 -0.358 0.000 1.042 206 V CA 0.248 62.408 62.300 -0.233 0.000 0.872 206 V CB 1.379 33.217 31.823 0.026 0.000 0.998 206 V HN 1.194 nan 8.190 nan 0.000 0.423 207 G N 2.787 111.390 108.800 -0.328 0.000 2.342 207 G HA2 0.600 4.556 3.960 -0.006 0.000 0.297 207 G HA3 0.600 4.556 3.960 -0.006 0.000 0.297 207 G C -1.019 173.816 174.900 -0.109 0.000 1.313 207 G CA -0.069 44.865 45.100 -0.277 0.000 0.830 207 G HN 1.064 nan 8.290 nan 0.000 0.506 208 A N 0.498 123.327 122.820 0.014 0.000 3.004 208 A HA 0.650 4.967 4.320 -0.006 0.000 0.286 208 A C 0.158 177.799 177.584 0.095 0.000 1.632 208 A CA -0.080 51.953 52.037 -0.006 0.000 1.339 208 A CB -0.922 18.085 19.000 0.011 0.000 1.136 208 A HN 0.519 nan 8.150 nan 0.000 0.577 209 L N 0.999 122.279 121.223 0.096 0.000 2.334 209 L HA 0.548 4.885 4.340 -0.006 0.000 0.275 209 L C 0.348 177.381 176.870 0.271 0.000 1.036 209 L CA -0.335 54.628 54.840 0.205 0.000 0.807 209 L CB 1.588 43.767 42.059 0.200 0.000 1.231 209 L HN 0.601 nan 8.230 nan 0.000 0.438 210 E N 0.541 120.891 120.200 0.250 0.000 2.410 210 E HA 0.606 4.953 4.350 -0.006 0.000 0.269 210 E C -1.296 175.242 176.600 -0.103 0.000 0.937 210 E CA -0.707 55.753 56.400 0.101 0.000 0.793 210 E CB 2.545 32.271 29.700 0.042 0.000 1.314 210 E HN 0.608 nan 8.360 nan 0.000 0.447 211 S N 0.781 116.241 115.700 -0.400 0.000 2.549 211 S HA 0.710 5.176 4.470 -0.006 0.000 0.280 211 S C -0.928 173.433 174.600 -0.398 0.000 1.109 211 S CA -0.970 56.788 58.200 -0.738 0.000 0.905 211 S CB 2.249 64.442 63.200 -1.678 0.000 1.081 211 S HN 0.564 nan 8.310 nan 0.000 0.477 212 R N 1.122 121.430 120.500 -0.319 0.000 2.621 212 R HA 0.412 4.748 4.340 -0.006 0.000 0.284 212 R C -1.182 175.028 176.300 -0.149 0.000 0.998 212 R CA -0.486 55.508 56.100 -0.176 0.000 0.895 212 R CB 1.825 32.072 30.300 -0.088 0.000 1.195 212 R HN 0.870 nan 8.270 nan 0.000 0.450 213 Q N 4.188 123.928 119.800 -0.099 0.000 2.304 213 Q HA 0.196 4.532 4.340 -0.006 0.000 0.260 213 Q C 0.546 176.539 176.000 -0.011 0.000 0.965 213 Q CA 0.019 55.791 55.803 -0.051 0.000 0.898 213 Q CB 0.839 29.559 28.738 -0.031 0.000 1.196 213 Q HN 0.772 nan 8.270 nan 0.000 0.402 214 I N 0.061 120.640 120.570 0.015 0.000 4.327 214 I HA 0.568 4.734 4.170 -0.006 0.000 0.331 214 I C 0.451 176.595 176.117 0.045 0.000 1.348 214 I CA -0.272 61.051 61.300 0.039 0.000 1.152 214 I CB 1.049 39.090 38.000 0.068 0.000 1.151 214 I HN 0.513 nan 8.210 nan 0.000 0.410 215 G N 1.275 110.103 108.800 0.046 0.000 2.608 215 G HA2 0.424 4.380 3.960 -0.006 0.000 0.291 215 G HA3 0.424 4.380 3.960 -0.006 0.000 0.291 215 G C -2.649 172.280 174.900 0.047 0.000 1.425 215 G CA -0.529 44.599 45.100 0.047 0.000 0.787 215 G HN -0.259 nan 8.290 nan 0.000 0.484 216 P HA -0.081 nan 4.420 nan 0.000 0.219 216 P C 0.924 178.263 177.300 0.066 0.000 1.146 216 P CA 1.072 64.201 63.100 0.049 0.000 0.808 216 P CB 0.181 31.908 31.700 0.045 0.000 0.779 217 R N -2.387 118.160 120.500 0.077 0.000 2.616 217 R HA 0.349 4.685 4.340 -0.006 0.000 0.427 217 R C -0.667 175.711 176.300 0.131 0.000 1.030 217 R CA -0.275 55.890 56.100 0.108 0.000 1.133 217 R CB -0.183 30.185 30.300 0.114 0.000 1.444 217 R HN -0.173 nan 8.270 nan 0.000 0.578 218 T N 2.067 116.686 114.554 0.109 0.000 2.881 218 T HA 0.447 4.794 4.350 -0.006 0.000 0.291 218 T C -0.671 174.064 174.700 0.060 0.000 0.990 218 T CA -0.504 61.664 62.100 0.115 0.000 0.976 218 T CB 1.911 70.871 68.868 0.153 0.000 0.970 218 T HN 0.092 nan 8.240 nan 0.000 0.438 219 L N 2.654 123.902 121.223 0.041 0.000 2.325 219 L HA 0.728 5.065 4.340 -0.006 0.000 0.278 219 L C -0.037 176.785 176.870 -0.079 0.000 1.023 219 L CA -1.288 53.498 54.840 -0.090 0.000 0.811 219 L CB 1.852 43.768 42.059 -0.239 0.000 1.249 219 L HN 0.334 nan 8.230 nan 0.000 0.431 220 V N 2.295 122.136 119.914 -0.122 0.000 2.481 220 V HA 0.405 4.521 4.120 -0.006 0.000 0.286 220 V C -1.330 174.670 176.094 -0.156 0.000 1.042 220 V CA -0.243 62.041 62.300 -0.026 0.000 0.928 220 V CB 1.357 33.236 31.823 0.093 0.000 0.986 220 V HN 0.624 nan 8.190 nan 0.000 0.462 221 W N 5.019 126.310 121.300 -0.015 0.000 2.587 221 W HA 0.770 5.426 4.660 -0.006 0.000 0.324 221 W C 0.049 176.551 176.519 -0.028 0.000 1.040 221 W CA -0.055 57.272 57.345 -0.030 0.000 1.222 221 W CB 2.137 31.552 29.460 -0.076 0.000 1.381 221 W HN 0.810 nan 8.180 nan 0.000 0.483 222 S N -0.057 115.778 115.700 0.224 0.000 2.655 222 S HA 0.382 4.849 4.470 -0.006 0.000 0.266 222 S C -0.920 173.777 174.600 0.162 0.000 1.149 222 S CA -1.330 56.965 58.200 0.159 0.000 0.818 222 S CB 1.283 64.546 63.200 0.104 0.000 1.130 222 S HN 0.471 nan 8.310 nan 0.000 0.476 223 E N 1.219 121.504 120.200 0.141 0.000 2.418 223 E HA 0.084 4.430 4.350 -0.006 0.000 0.261 223 E C 1.096 177.748 176.600 0.088 0.000 1.070 223 E CA 0.028 56.503 56.400 0.125 0.000 0.931 223 E CB 0.544 30.307 29.700 0.104 0.000 0.954 223 E HN 0.703 nan 8.360 nan 0.000 0.439 224 K N 1.689 122.136 120.400 0.079 0.000 2.160 224 K HA -0.248 4.068 4.320 -0.006 0.000 0.206 224 K C 1.108 177.733 176.600 0.042 0.000 1.047 224 K CA 1.718 58.038 56.287 0.055 0.000 0.930 224 K CB -0.033 32.498 32.500 0.052 0.000 0.720 224 K HN 0.309 nan 8.250 nan 0.000 0.450 225 E N 0.747 120.972 120.200 0.043 0.000 2.268 225 E HA -0.134 4.212 4.350 -0.006 0.000 0.195 225 E C 1.451 178.067 176.600 0.027 0.000 0.995 225 E CA 1.082 57.501 56.400 0.031 0.000 0.836 225 E CB 0.085 29.802 29.700 0.029 0.000 0.763 225 E HN 0.403 nan 8.360 nan 0.000 0.491 226 Q N -1.017 118.804 119.800 0.036 0.000 2.247 226 Q HA 0.137 4.473 4.340 -0.006 0.000 0.211 226 Q C 1.592 177.618 176.000 0.043 0.000 0.861 226 Q CA -0.008 55.818 55.803 0.038 0.000 0.949 226 Q CB 0.722 29.488 28.738 0.047 0.000 1.115 226 Q HN 0.090 nan 8.270 nan 0.000 0.507 227 V N 0.653 120.590 119.914 0.038 0.000 2.261 227 V HA -0.287 3.830 4.120 -0.006 0.000 0.246 227 V C 2.175 178.287 176.094 0.029 0.000 1.047 227 V CA 2.300 64.620 62.300 0.033 0.000 1.015 227 V CB -0.355 31.475 31.823 0.012 0.000 0.642 227 V HN 0.483 nan 8.190 nan 0.000 0.446 228 E N 0.411 120.623 120.200 0.019 0.000 2.031 228 E HA -0.301 4.046 4.350 -0.006 0.000 0.193 228 E C 2.323 178.940 176.600 0.028 0.000 0.994 228 E CA 1.829 58.240 56.400 0.020 0.000 0.800 228 E CB -0.188 29.515 29.700 0.005 0.000 0.752 228 E HN 0.516 nan 8.360 nan 0.000 0.447 229 K N -0.052 120.353 120.400 0.008 0.000 2.063 229 K HA -0.138 4.178 4.320 -0.006 0.000 0.208 229 K C 2.302 178.883 176.600 -0.031 0.000 1.048 229 K CA 1.710 57.992 56.287 -0.008 0.000 0.928 229 K CB -0.057 32.429 32.500 -0.023 0.000 0.713 229 K HN 0.042 nan 8.250 nan 0.000 0.442 230 S N 0.354 116.044 115.700 -0.017 0.000 2.368 230 S HA -0.134 4.332 4.470 -0.006 0.000 0.225 230 S C 1.989 176.599 174.600 0.017 0.000 1.030 230 S CA 1.099 59.284 58.200 -0.025 0.000 0.999 230 S CB -0.236 63.073 63.200 0.182 0.000 0.844 230 S HN 0.503 nan 8.310 nan 0.000 0.459 231 A N 0.451 123.310 122.820 0.066 0.000 1.908 231 A HA -0.160 4.156 4.320 -0.006 0.000 0.218 231 A C 1.962 179.581 177.584 0.059 0.000 1.181 231 A CA 1.689 53.774 52.037 0.079 0.000 0.627 231 A CB -0.880 18.156 19.000 0.060 0.000 0.818 231 A HN 0.601 nan 8.150 nan 0.000 0.445 232 Y N 0.045 120.305 120.300 -0.067 0.000 2.153 232 Y HA -0.112 4.434 4.550 -0.006 0.000 0.289 232 Y C 2.406 178.221 175.900 -0.141 0.000 1.127 232 Y CA 2.155 60.209 58.100 -0.076 0.000 1.131 232 Y CB -0.316 38.102 38.460 -0.071 0.000 0.995 232 Y HN 0.364 nan 8.280 nan 0.000 0.505 233 E N -0.036 120.054 120.200 -0.184 0.000 2.147 233 E HA -0.216 4.130 4.350 -0.006 0.000 0.199 233 E C 0.864 177.185 176.600 -0.466 0.000 1.005 233 E CA 1.812 57.924 56.400 -0.480 0.000 0.810 233 E CB -0.394 28.721 29.700 -0.974 0.000 0.736 233 E HN 0.483 nan 8.360 nan 0.000 0.460 234 F N -0.535 119.430 119.950 0.024 0.000 2.684 234 F HA 0.248 4.771 4.527 -0.006 0.000 0.298 234 F C 1.609 177.417 175.800 0.013 0.000 1.120 234 F CA 0.088 58.114 58.000 0.043 0.000 1.332 234 F CB -0.224 38.825 39.000 0.081 0.000 0.986 234 F HN -0.055 nan 8.300 nan 0.000 0.524 235 S N -1.035 114.686 115.700 0.034 0.000 2.507 235 S HA -0.144 4.322 4.470 -0.006 0.000 0.235 235 S C 1.385 175.999 174.600 0.023 0.000 0.988 235 S CA 0.773 58.969 58.200 -0.006 0.000 0.944 235 S CB -0.423 62.693 63.200 -0.139 0.000 0.762 235 S HN 0.505 nan 8.310 nan 0.000 0.526 236 E N 1.111 121.345 120.200 0.055 0.000 2.511 236 E HA 0.024 4.370 4.350 -0.006 0.000 0.196 236 E C 1.401 178.044 176.600 0.073 0.000 1.066 236 E CA 0.586 57.022 56.400 0.059 0.000 0.871 236 E CB -0.299 29.455 29.700 0.091 0.000 0.863 236 E HN 0.503 nan 8.360 nan 0.000 0.520 237 T N 1.149 115.769 114.554 0.110 0.000 2.652 237 T HA -0.233 4.114 4.350 -0.006 0.000 0.267 237 T C 1.765 176.487 174.700 0.037 0.000 1.039 237 T CA 1.654 63.818 62.100 0.108 0.000 1.153 237 T CB -0.168 68.814 68.868 0.190 0.000 0.863 237 T HN 0.140 nan 8.240 nan 0.000 0.428 238 E N 1.152 121.377 120.200 0.041 0.000 2.097 238 E HA -0.112 4.235 4.350 -0.006 0.000 0.196 238 E C 2.442 179.037 176.600 -0.008 0.000 1.000 238 E CA 1.485 57.891 56.400 0.010 0.000 0.804 238 E CB -0.656 29.058 29.700 0.022 0.000 0.740 238 E HN 0.312 nan 8.360 nan 0.000 0.454 239 S N -0.542 115.156 115.700 -0.004 0.000 2.359 239 S HA -0.165 4.301 4.470 -0.006 0.000 0.224 239 S C 1.925 176.509 174.600 -0.027 0.000 1.035 239 S CA 1.630 59.819 58.200 -0.019 0.000 1.018 239 S CB -0.279 62.904 63.200 -0.028 0.000 0.876 239 S HN 0.334 nan 8.310 nan 0.000 0.448 240 M N 0.561 120.151 119.600 -0.017 0.000 2.149 240 M HA -0.106 4.371 4.480 -0.006 0.000 0.261 240 M C 1.982 178.262 176.300 -0.033 0.000 1.064 240 M CA 1.333 56.623 55.300 -0.015 0.000 1.102 240 M CB -0.607 32.002 32.600 0.015 0.000 1.369 240 M HN 0.262 nan 8.290 nan 0.000 0.408 241 L N -0.053 121.133 121.223 -0.063 0.000 2.046 241 L HA -0.222 4.115 4.340 -0.006 0.000 0.208 241 L C 2.455 179.327 176.870 0.004 0.000 1.077 241 L CA 1.395 56.199 54.840 -0.061 0.000 0.747 241 L CB -0.554 41.403 42.059 -0.169 0.000 0.896 241 L HN 0.260 nan 8.230 nan 0.000 0.432 242 K N 0.024 120.417 120.400 -0.012 0.000 2.097 242 K HA -0.119 4.198 4.320 -0.006 0.000 0.205 242 K C 2.025 178.610 176.600 -0.026 0.000 1.050 242 K CA 1.238 57.524 56.287 -0.002 0.000 0.938 242 K CB -0.138 32.359 32.500 -0.004 0.000 0.718 242 K HN 0.272 nan 8.250 nan 0.000 0.442 243 I N 0.747 121.292 120.570 -0.042 0.000 2.286 243 I HA -0.189 3.977 4.170 -0.006 0.000 0.245 243 I C 2.444 178.487 176.117 -0.123 0.000 1.104 243 I CA 0.865 62.126 61.300 -0.064 0.000 1.397 243 I CB -0.284 37.688 38.000 -0.048 0.000 1.072 243 I HN 0.070 nan 8.210 nan 0.000 0.417 244 A N 0.314 123.049 122.820 -0.141 0.000 1.972 244 A HA -0.208 4.109 4.320 -0.006 0.000 0.219 244 A C 2.238 179.430 177.584 -0.653 0.000 1.169 244 A CA 1.598 53.415 52.037 -0.367 0.000 0.635 244 A CB -0.516 18.371 19.000 -0.189 0.000 0.810 244 A HN 0.437 nan 8.150 nan 0.000 0.446 245 E N -0.713 119.354 120.200 -0.222 0.000 2.107 245 E HA -0.194 4.153 4.350 -0.006 0.000 0.191 245 E C 1.697 178.218 176.600 -0.131 0.000 0.982 245 E CA 1.075 57.441 56.400 -0.056 0.000 0.809 245 E CB -0.139 29.655 29.700 0.156 0.000 0.756 245 E HN 0.690 nan 8.360 nan 0.000 0.459 246 D N 0.558 120.887 120.400 -0.118 0.000 2.144 246 D HA -0.141 4.495 4.640 -0.006 0.000 0.199 246 D C 1.871 178.078 176.300 -0.154 0.000 0.984 246 D CA 1.008 54.947 54.000 -0.101 0.000 0.834 246 D CB 0.040 40.799 40.800 -0.069 0.000 0.955 246 D HN 0.093 nan 8.370 nan 0.000 0.465 247 L N -1.037 120.046 121.223 -0.234 0.000 2.127 247 L HA 0.223 4.559 4.340 -0.006 0.000 0.203 247 L C 2.439 179.118 176.870 -0.318 0.000 1.080 247 L CA 1.162 55.858 54.840 -0.240 0.000 0.768 247 L CB -0.254 41.671 42.059 -0.223 0.000 0.924 247 L HN 0.144 nan 8.230 nan 0.000 0.444 248 G N -1.196 107.248 108.800 -0.593 0.000 2.939 248 G HA2 0.467 4.423 3.960 -0.006 0.000 0.216 248 G HA3 0.467 4.423 3.960 -0.006 0.000 0.216 248 G C 0.673 175.305 174.900 -0.445 0.000 1.125 248 G CA 0.500 45.159 45.100 -0.736 0.000 0.766 248 G HN 0.522 nan 8.290 nan 0.000 0.541 249 G N -0.308 108.336 108.800 -0.259 0.000 2.566 249 G HA2 0.018 3.974 3.960 -0.006 0.000 0.599 249 G HA3 0.018 3.974 3.960 -0.006 0.000 0.599 249 G C -3.086 172.001 174.900 0.312 0.000 1.292 249 G CA -0.729 44.394 45.100 0.040 0.000 0.922 249 G HN 0.172 nan 8.290 nan 0.000 0.514 250 P HA 0.274 nan 4.420 nan 0.000 0.266 250 P C -0.620 176.959 177.300 0.466 0.000 1.195 250 P CA 0.141 63.429 63.100 0.313 0.000 0.768 250 P CB 0.231 32.027 31.700 0.159 0.000 0.838 251 Y N 3.930 124.428 120.300 0.330 0.000 2.436 251 Y HA 0.223 4.770 4.550 -0.006 0.000 0.343 251 Y C 1.127 177.049 175.900 0.038 0.000 1.008 251 Y CA -0.145 58.060 58.100 0.176 0.000 1.241 251 Y CB 0.442 39.039 38.460 0.228 0.000 1.153 251 Y HN 0.195 nan 8.280 nan 0.000 0.521 252 V N 2.761 122.344 119.914 -0.553 0.000 3.647 252 V HA 0.055 4.171 4.120 -0.006 0.000 0.279 252 V C 0.469 176.161 176.094 -0.670 0.000 1.314 252 V CA 0.188 62.147 62.300 -0.568 0.000 1.125 252 V CB -0.791 30.641 31.823 -0.651 0.000 0.907 252 V HN 0.849 nan 8.190 nan 0.000 0.434 253 W N 1.079 121.956 121.300 -0.705 0.000 3.278 253 W HA 0.671 5.327 4.660 -0.006 0.000 0.308 253 W C 1.795 178.259 176.519 -0.092 0.000 1.253 253 W CA 0.632 57.717 57.345 -0.433 0.000 1.759 253 W CB 0.329 29.447 29.460 -0.570 0.000 1.093 253 W HN 0.501 nan 8.180 nan 0.000 0.648 254 G N 1.214 110.137 108.800 0.205 0.000 4.269 254 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.290 254 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.290 254 G C 0.357 175.510 174.900 0.422 0.000 1.570 254 G CA 0.300 45.563 45.100 0.271 0.000 1.072 254 G HN 0.347 nan 8.290 nan 0.000 0.681 255 Q N -0.418 119.614 119.800 0.387 0.000 2.205 255 Q HA 0.710 5.046 4.340 -0.006 0.000 0.249 255 Q C -0.962 175.312 176.000 0.458 0.000 0.948 255 Q CA -0.962 55.053 55.803 0.354 0.000 0.895 255 Q CB 1.958 30.841 28.738 0.242 0.000 1.249 255 Q HN 0.855 nan 8.270 nan 0.000 0.458 256 Y N 1.553 121.953 120.300 0.168 0.000 2.646 256 Y HA 0.337 4.883 4.550 -0.006 0.000 0.334 256 Y C -1.575 174.384 175.900 0.099 0.000 1.004 256 Y CA -0.829 57.336 58.100 0.108 0.000 1.301 256 Y CB 0.822 39.213 38.460 -0.115 0.000 1.093 256 Y HN 0.725 nan 8.280 nan 0.000 0.530 257 D N 4.154 124.424 120.400 -0.216 0.000 2.277 257 D HA 0.495 5.131 4.640 -0.006 0.000 0.250 257 D C -0.875 175.261 176.300 -0.273 0.000 1.032 257 D CA -0.127 53.819 54.000 -0.091 0.000 0.947 257 D CB 2.020 42.926 40.800 0.177 0.000 1.159 257 D HN 0.525 nan 8.370 nan 0.000 0.460 258 L N 1.373 122.552 121.223 -0.074 0.000 2.362 258 L HA 0.445 4.781 4.340 -0.006 0.000 0.275 258 L C -0.969 175.903 176.870 0.005 0.000 0.998 258 L CA -0.985 53.782 54.840 -0.122 0.000 0.820 258 L CB 1.803 43.773 42.059 -0.149 0.000 1.270 258 L HN 0.096 nan 8.230 nan 0.000 0.415 259 L N 4.316 125.467 121.223 -0.120 0.000 2.333 259 L HA 0.592 4.929 4.340 -0.006 0.000 0.280 259 L C -0.881 175.842 176.870 -0.246 0.000 1.004 259 L CA -0.307 54.419 54.840 -0.190 0.000 0.820 259 L CB 1.861 43.593 42.059 -0.545 0.000 1.247 259 L HN 0.261 nan 8.230 nan 0.000 0.416 260 V N 6.644 126.492 119.914 -0.110 0.000 2.333 260 V HA 0.368 4.485 4.120 -0.006 0.000 0.274 260 V C 0.351 176.353 176.094 -0.152 0.000 1.028 260 V CA -0.419 61.832 62.300 -0.082 0.000 0.851 260 V CB 1.023 32.902 31.823 0.094 0.000 1.000 260 V HN 0.659 nan 8.190 nan 0.000 0.456 261 L N 7.259 128.311 121.223 -0.285 0.000 2.454 261 L HA 0.471 4.808 4.340 -0.006 0.000 0.256 261 L C -1.999 174.722 176.870 -0.248 0.000 1.136 261 L CA -1.534 53.090 54.840 -0.361 0.000 0.804 261 L CB 0.540 42.186 42.059 -0.689 0.000 1.181 261 L HN 0.407 nan 8.230 nan 0.000 0.469 262 P HA 0.067 nan 4.420 nan 0.000 0.271 262 P C -2.225 175.040 177.300 -0.058 0.000 1.244 262 P CA -0.894 62.087 63.100 -0.199 0.000 0.793 262 P CB -0.052 31.499 31.700 -0.248 0.000 0.984 263 P HA -0.092 nan 4.420 nan 0.000 0.230 263 P C 0.931 178.281 177.300 0.082 0.000 1.158 263 P CA 1.209 64.339 63.100 0.049 0.000 0.769 263 P CB -0.255 31.477 31.700 0.055 0.000 0.807 264 S N -1.992 113.784 115.700 0.128 0.000 2.593 264 S HA 0.040 4.506 4.470 -0.006 0.000 0.217 264 S C 0.456 175.162 174.600 0.176 0.000 0.966 264 S CA -0.572 57.734 58.200 0.178 0.000 0.914 264 S CB -1.250 62.111 63.200 0.268 0.000 0.776 264 S HN -0.064 nan 8.310 nan 0.000 0.523 265 F N 4.594 124.470 119.950 -0.124 0.000 2.602 265 F HA 0.263 4.787 4.527 -0.005 0.000 0.385 265 F C -1.569 174.061 175.800 -0.284 0.000 1.063 265 F CA -2.135 55.678 58.000 -0.310 0.000 1.233 265 F CB 0.866 39.620 39.000 -0.410 0.000 1.067 265 F HN 0.050 nan 8.300 nan 0.000 0.564 266 P HA -0.061 nan 4.420 nan 0.000 0.231 266 P C -0.915 175.634 177.300 -1.250 0.000 1.168 266 P CA 1.241 63.691 63.100 -1.083 0.000 0.779 266 P CB 0.086 30.988 31.700 -1.330 0.000 0.844 267 Y N -1.556 118.234 120.300 -0.850 0.000 2.621 267 Y HA 0.580 5.126 4.550 -0.007 0.000 0.334 267 Y C 2.175 178.002 175.900 -0.121 0.000 1.074 267 Y CA -0.537 57.298 58.100 -0.442 0.000 1.149 267 Y CB 0.124 38.364 38.460 -0.368 0.000 1.302 267 Y HN -0.300 nan 8.280 nan 0.000 0.501 268 G N -0.008 108.850 108.800 0.096 0.000 2.418 268 G HA2 0.270 4.226 3.960 -0.006 0.000 0.217 268 G HA3 0.270 4.226 3.960 -0.006 0.000 0.217 268 G C 0.391 175.443 174.900 0.253 0.000 1.158 268 G CA 0.954 46.112 45.100 0.097 0.000 0.771 268 G HN 0.949 nan 8.290 nan 0.000 0.545 269 G N -1.704 107.297 108.800 0.336 0.000 2.698 269 G HA2 0.520 4.476 3.960 -0.006 0.000 0.293 269 G HA3 0.520 4.476 3.960 -0.006 0.000 0.293 269 G C -1.732 173.402 174.900 0.390 0.000 1.437 269 G CA -0.704 44.613 45.100 0.362 0.000 0.852 269 G HN 0.274 nan 8.290 nan 0.000 0.499 270 M N 1.739 121.537 119.600 0.329 0.000 2.165 270 M HA 0.344 4.820 4.480 -0.006 0.000 0.283 270 M C 0.297 176.623 176.300 0.042 0.000 0.978 270 M CA -0.988 54.418 55.300 0.176 0.000 0.948 270 M CB 1.765 34.496 32.600 0.219 0.000 1.599 270 M HN 0.559 nan 8.290 nan 0.000 0.450 271 E N 2.518 122.723 120.200 0.008 0.000 2.651 271 E HA 0.009 4.356 4.350 -0.006 0.000 0.236 271 E C -1.066 175.443 176.600 -0.153 0.000 1.422 271 E CA 0.072 56.463 56.400 -0.016 0.000 1.534 271 E CB -1.148 28.522 29.700 -0.051 0.000 1.381 271 E HN 0.805 nan 8.360 nan 0.000 0.435 272 N N 3.456 122.030 118.700 -0.211 0.000 2.411 272 N HA 0.033 4.769 4.740 -0.006 0.000 0.261 272 N C -2.373 172.970 175.510 -0.279 0.000 1.248 272 N CA -0.886 51.987 53.050 -0.295 0.000 0.885 272 N CB 0.386 38.600 38.487 -0.456 0.000 1.062 272 N HN 0.207 nan 8.380 nan 0.000 0.471 273 P HA -0.081 nan 4.420 nan 0.000 0.264 273 P C 0.180 177.344 177.300 -0.226 0.000 1.193 273 P CA 0.026 62.803 63.100 -0.539 0.000 0.763 273 P CB 0.425 31.733 31.700 -0.653 0.000 0.810 274 C N 1.120 120.344 119.300 -0.127 0.000 5.863 274 C HA -0.215 4.241 4.460 -0.006 0.000 0.319 274 C C 0.519 175.477 174.990 -0.054 0.000 2.357 274 C CA 0.667 59.704 59.018 0.032 0.000 2.115 274 C CB -2.330 25.459 27.740 0.082 0.000 3.146 274 C HN 0.635 nan 8.230 nan 0.000 0.319 275 L N 1.424 122.586 121.223 -0.102 0.000 2.514 275 L HA 0.509 4.845 4.340 -0.006 0.000 0.257 275 L C -0.005 176.868 176.870 0.005 0.000 1.101 275 L CA 0.411 55.214 54.840 -0.062 0.000 0.911 275 L CB 0.886 42.957 42.059 0.020 0.000 1.162 275 L HN 0.205 nan 8.230 nan 0.000 0.477 276 T N 3.918 118.375 114.554 -0.162 0.000 2.870 276 T HA 0.331 4.677 4.350 -0.006 0.000 0.300 276 T C -0.263 174.518 174.700 0.136 0.000 0.989 276 T CA 0.548 62.629 62.100 -0.032 0.000 1.139 276 T CB -0.040 68.769 68.868 -0.098 0.000 0.920 276 T HN 0.146 nan 8.240 nan 0.000 0.537 277 F N 3.473 123.289 119.950 -0.223 0.000 2.404 277 F HA 0.539 5.063 4.527 -0.006 0.000 0.345 277 F C 0.520 176.102 175.800 -0.364 0.000 1.110 277 F CA -1.396 56.365 58.000 -0.398 0.000 1.130 277 F CB 0.908 39.560 39.000 -0.579 0.000 1.129 277 F HN 0.274 nan 8.300 nan 0.000 0.500 278 V N -0.492 119.257 119.914 -0.276 0.000 2.962 278 V HA 0.652 4.768 4.120 -0.006 0.000 0.313 278 V C -0.239 175.787 176.094 -0.113 0.000 1.099 278 V CA -0.875 61.347 62.300 -0.130 0.000 0.971 278 V CB 1.404 33.140 31.823 -0.145 0.000 1.028 278 V HN 0.712 nan 8.190 nan 0.000 0.430 279 T N 3.118 117.734 114.554 0.103 0.000 2.919 279 T HA 0.389 4.735 4.350 -0.006 0.000 0.302 279 T C -1.233 173.540 174.700 0.121 0.000 1.031 279 T CA -0.832 61.349 62.100 0.135 0.000 1.127 279 T CB 1.168 70.130 68.868 0.157 0.000 0.952 279 T HN 0.861 nan 8.240 nan 0.000 0.540 280 P HA 0.028 nan 4.420 nan 0.000 0.242 280 P C 1.164 178.545 177.300 0.135 0.000 1.197 280 P CA 0.546 63.715 63.100 0.115 0.000 0.765 280 P CB -0.360 31.376 31.700 0.061 0.000 0.936 281 T N -3.348 111.299 114.554 0.156 0.000 3.113 281 T HA 0.035 4.381 4.350 -0.006 0.000 0.263 281 T C 1.690 176.511 174.700 0.202 0.000 1.143 281 T CA 0.345 62.559 62.100 0.191 0.000 1.090 281 T CB -0.984 68.062 68.868 0.297 0.000 0.922 281 T HN 0.072 nan 8.240 nan 0.000 0.521 282 L N 0.008 121.363 121.223 0.219 0.000 2.395 282 L HA 0.282 4.618 4.340 -0.006 0.000 0.218 282 L C 1.208 178.175 176.870 0.160 0.000 1.130 282 L CA 0.359 55.349 54.840 0.250 0.000 0.826 282 L CB -0.426 41.883 42.059 0.415 0.000 0.941 282 L HN 0.290 nan 8.230 nan 0.000 0.451 283 L N 1.122 122.409 121.223 0.106 0.000 2.436 283 L HA 0.059 4.396 4.340 -0.006 0.000 0.244 283 L C 1.609 178.484 176.870 0.009 0.000 1.396 283 L CA -0.398 54.443 54.840 0.001 0.000 1.217 283 L CB -0.213 41.850 42.059 0.008 0.000 1.420 283 L HN 0.123 nan 8.230 nan 0.000 0.434 284 A N 0.627 123.457 122.820 0.017 0.000 2.169 284 A HA 0.300 4.616 4.320 -0.006 0.000 0.212 284 A C 1.845 179.433 177.584 0.006 0.000 1.153 284 A CA 0.740 52.786 52.037 0.016 0.000 0.756 284 A CB -0.043 18.970 19.000 0.021 0.000 0.813 284 A HN 0.750 nan 8.150 nan 0.000 0.471 285 G N -0.025 108.782 108.800 0.012 0.000 2.175 285 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.244 285 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.244 285 G C 0.218 175.175 174.900 0.094 0.000 0.982 285 G CA 0.925 46.035 45.100 0.016 0.000 0.641 285 G HN 0.912 nan 8.290 nan 0.000 0.527 286 D N -0.831 119.640 120.400 0.117 0.000 2.516 286 D HA 0.180 4.816 4.640 -0.006 0.000 0.241 286 D C 1.055 177.424 176.300 0.114 0.000 1.246 286 D CA 0.524 54.612 54.000 0.145 0.000 0.808 286 D CB -0.445 40.391 40.800 0.059 0.000 1.147 286 D HN 0.478 nan 8.370 nan 0.000 0.527 287 K N -0.185 120.265 120.400 0.084 0.000 3.553 287 K HA -0.219 4.098 4.320 -0.006 0.000 0.303 287 K C 1.232 177.897 176.600 0.108 0.000 1.327 287 K CA 1.093 57.417 56.287 0.063 0.000 0.983 287 K CB -2.282 30.237 32.500 0.031 0.000 1.275 287 K HN 0.288 nan 8.250 nan 0.000 0.453 288 S N 0.680 116.423 115.700 0.071 0.000 2.469 288 S HA -0.077 4.389 4.470 -0.006 0.000 0.238 288 S C 1.353 176.025 174.600 0.120 0.000 0.998 288 S CA 0.936 59.167 58.200 0.052 0.000 0.957 288 S CB -0.173 62.953 63.200 -0.123 0.000 0.764 288 S HN 0.423 nan 8.310 nan 0.000 0.514 289 L N 2.137 123.450 121.223 0.149 0.000 2.741 289 L HA 0.264 4.600 4.340 -0.006 0.000 0.237 289 L C 2.015 179.042 176.870 0.262 0.000 1.178 289 L CA 0.303 55.260 54.840 0.196 0.000 0.973 289 L CB -0.243 41.923 42.059 0.179 0.000 1.255 289 L HN 0.421 nan 8.230 nan 0.000 0.498 290 S N -0.423 115.450 115.700 0.288 0.000 2.507 290 S HA -0.167 4.299 4.470 -0.006 0.000 0.235 290 S C 1.783 176.566 174.600 0.305 0.000 0.988 290 S CA 0.862 59.256 58.200 0.324 0.000 0.944 290 S CB -0.510 62.880 63.200 0.317 0.000 0.762 290 S HN 0.670 nan 8.310 nan 0.000 0.526 291 N N 2.332 121.214 118.700 0.303 0.000 2.192 291 N HA -0.145 4.591 4.740 -0.006 0.000 0.188 291 N C 1.549 177.203 175.510 0.240 0.000 1.013 291 N CA 1.650 54.862 53.050 0.271 0.000 0.863 291 N CB -0.896 37.738 38.487 0.244 0.000 0.990 291 N HN 0.421 nan 8.380 nan 0.000 0.430 292 V N 1.634 121.679 119.914 0.217 0.000 2.392 292 V HA -0.193 3.923 4.120 -0.006 0.000 0.249 292 V C 2.604 178.843 176.094 0.241 0.000 1.059 292 V CA 1.080 63.500 62.300 0.200 0.000 1.051 292 V CB -0.442 31.475 31.823 0.156 0.000 0.658 292 V HN 0.241 nan 8.190 nan 0.000 0.455 293 I N 0.835 121.538 120.570 0.222 0.000 2.179 293 I HA -0.196 3.970 4.170 -0.006 0.000 0.242 293 I C 2.768 179.014 176.117 0.215 0.000 1.088 293 I CA 1.890 63.310 61.300 0.200 0.000 1.357 293 I CB -1.877 36.235 38.000 0.186 0.000 1.051 293 I HN 0.305 nan 8.210 nan 0.000 0.409 294 A N 0.200 123.149 122.820 0.214 0.000 1.917 294 A HA -0.304 4.012 4.320 -0.006 0.000 0.219 294 A C 2.328 180.034 177.584 0.203 0.000 1.182 294 A CA 2.296 54.443 52.037 0.183 0.000 0.633 294 A CB -1.188 17.927 19.000 0.191 0.000 0.819 294 A HN 0.583 nan 8.150 nan 0.000 0.448 295 H N -0.350 118.812 119.070 0.153 0.000 2.293 295 H HA -0.091 4.461 4.556 -0.006 0.000 0.300 295 H C 2.037 177.482 175.328 0.194 0.000 1.082 295 H CA 1.873 58.008 56.048 0.146 0.000 1.308 295 H CB 0.062 29.923 29.762 0.166 0.000 1.375 295 H HN 0.386 nan 8.280 nan 0.000 0.495 296 E N 0.474 120.922 120.200 0.413 0.000 2.110 296 E HA -0.150 4.196 4.350 -0.006 0.000 0.193 296 E C 2.543 179.348 176.600 0.341 0.000 0.988 296 E CA 1.053 57.709 56.400 0.425 0.000 0.804 296 E CB -0.238 29.697 29.700 0.392 0.000 0.745 296 E HN 0.617 nan 8.360 nan 0.000 0.458 297 I N 1.110 121.807 120.570 0.212 0.000 2.142 297 I HA -0.272 3.894 4.170 -0.006 0.000 0.240 297 I C 2.339 178.625 176.117 0.282 0.000 1.078 297 I CA 1.084 62.404 61.300 0.032 0.000 1.343 297 I CB -0.301 37.624 38.000 -0.125 0.000 1.046 297 I HN -0.029 nan 8.210 nan 0.000 0.405 298 S N -0.476 115.377 115.700 0.255 0.000 2.387 298 S HA -0.249 4.217 4.470 -0.006 0.000 0.230 298 S C 1.918 176.722 174.600 0.340 0.000 1.035 298 S CA 1.190 59.575 58.200 0.308 0.000 1.014 298 S CB -0.565 62.674 63.200 0.065 0.000 0.836 298 S HN 0.424 nan 8.310 nan 0.000 0.466 299 H N 1.241 120.416 119.070 0.174 0.000 2.518 299 H HA 0.066 4.618 4.556 -0.006 0.000 0.289 299 H C 2.088 177.452 175.328 0.060 0.000 1.051 299 H CA 0.992 57.105 56.048 0.109 0.000 1.280 299 H CB -0.289 29.515 29.762 0.070 0.000 1.380 299 H HN 0.323 nan 8.280 nan 0.000 0.566 300 S N -0.518 115.254 115.700 0.120 0.000 2.507 300 S HA -0.111 4.355 4.470 -0.006 0.000 0.235 300 S C 1.549 175.950 174.600 -0.332 0.000 0.988 300 S CA 0.472 58.515 58.200 -0.262 0.000 0.944 300 S CB 0.033 62.962 63.200 -0.451 0.000 0.762 300 S HN 0.543 nan 8.310 nan 0.000 0.526 301 W N 1.266 122.677 121.300 0.184 0.000 3.227 301 W HA 0.152 4.808 4.660 -0.007 0.000 0.246 301 W C 0.589 177.147 176.519 0.064 0.000 1.007 301 W CA 0.247 57.655 57.345 0.104 0.000 1.925 301 W CB -1.040 28.463 29.460 0.071 0.000 1.062 301 W HN 0.147 nan 8.180 nan 0.000 0.649 302 T N -0.541 114.221 114.554 0.347 0.000 2.794 302 T HA 0.574 4.920 4.350 -0.006 0.000 0.304 302 T C 0.723 175.594 174.700 0.285 0.000 0.973 302 T CA 0.552 62.792 62.100 0.234 0.000 0.972 302 T CB 0.975 69.988 68.868 0.241 0.000 0.952 302 T HN 0.411 nan 8.240 nan 0.000 0.509 303 G N 4.418 113.354 108.800 0.226 0.000 2.799 303 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.200 303 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.200 303 G C 0.979 175.986 174.900 0.178 0.000 1.206 303 G CA -0.023 45.242 45.100 0.275 0.000 0.827 303 G HN 0.560 nan 8.290 nan 0.000 0.511 304 N N 0.539 119.319 118.700 0.132 0.000 2.402 304 N HA 0.299 5.035 4.740 -0.006 0.000 0.174 304 N C 2.199 177.840 175.510 0.218 0.000 1.027 304 N CA 1.042 54.143 53.050 0.084 0.000 0.891 304 N CB -0.015 38.382 38.487 -0.150 0.000 1.016 304 N HN 0.500 nan 8.380 nan 0.000 0.439 305 L N -0.032 121.256 121.223 0.109 0.000 2.189 305 L HA 0.197 4.533 4.340 -0.006 0.000 0.199 305 L C 0.143 176.931 176.870 -0.137 0.000 1.074 305 L CA 0.421 55.200 54.840 -0.102 0.000 0.783 305 L CB 0.092 41.997 42.059 -0.256 0.000 0.955 305 L HN -0.159 nan 8.230 nan 0.000 0.460 306 V N 0.645 120.491 119.914 -0.113 0.000 2.364 306 V HA 0.254 4.370 4.120 -0.006 0.000 0.272 306 V C -0.230 175.826 176.094 -0.063 0.000 1.036 306 V CA -0.184 62.025 62.300 -0.151 0.000 0.880 306 V CB 1.031 32.662 31.823 -0.321 0.000 0.991 306 V HN 0.187 nan 8.190 nan 0.000 0.460 307 T N 4.366 118.883 114.554 -0.061 0.000 2.841 307 T HA 0.333 4.679 4.350 -0.006 0.000 0.283 307 T C -0.085 174.568 174.700 -0.079 0.000 1.000 307 T CA -0.761 61.333 62.100 -0.010 0.000 0.977 307 T CB 1.139 70.022 68.868 0.024 0.000 0.979 307 T HN 0.843 nan 8.240 nan 0.000 0.446 308 N N 2.080 120.733 118.700 -0.079 0.000 2.412 308 N HA -0.013 4.723 4.740 -0.006 0.000 0.258 308 N C 0.745 176.127 175.510 -0.214 0.000 1.236 308 N CA -0.093 52.873 53.050 -0.139 0.000 0.882 308 N CB 0.796 39.234 38.487 -0.082 0.000 1.066 308 N HN 0.626 nan 8.380 nan 0.000 0.465 309 K N 0.565 120.863 120.400 -0.170 0.000 2.097 309 K HA -0.084 4.232 4.320 -0.006 0.000 0.205 309 K C 0.233 176.719 176.600 -0.189 0.000 1.050 309 K CA 1.323 57.516 56.287 -0.157 0.000 0.938 309 K CB 0.057 32.476 32.500 -0.134 0.000 0.718 309 K HN 0.912 nan 8.250 nan 0.000 0.442 310 T N -5.245 109.224 114.554 -0.141 0.000 2.841 310 T HA 0.208 4.554 4.350 -0.006 0.000 0.296 310 T C -0.010 174.516 174.700 -0.290 0.000 1.166 310 T CA -0.923 61.021 62.100 -0.260 0.000 1.007 310 T CB 0.211 69.073 68.868 -0.010 0.000 1.253 310 T HN 0.283 nan 8.240 nan 0.000 0.511 311 W N 0.226 121.536 121.300 0.015 0.000 2.611 311 W HA 0.102 4.757 4.660 -0.008 0.000 0.251 311 W C 1.270 177.785 176.519 -0.007 0.000 1.265 311 W CA 0.043 57.361 57.345 -0.045 0.000 1.295 311 W CB -0.313 29.041 29.460 -0.178 0.000 1.129 311 W HN 0.703 nan 8.180 nan 0.000 0.630 312 D N -1.134 119.323 120.400 0.095 0.000 2.265 312 D HA -0.154 4.482 4.640 -0.006 0.000 0.208 312 D C 1.335 177.490 176.300 -0.242 0.000 0.977 312 D CA 1.307 55.243 54.000 -0.105 0.000 0.871 312 D CB -0.317 40.316 40.800 -0.278 0.000 0.925 312 D HN 0.344 nan 8.370 nan 0.000 0.485 313 H N -1.251 117.940 119.070 0.202 0.000 2.486 313 H HA 0.073 4.626 4.556 -0.005 0.000 0.284 313 H C 1.059 176.450 175.328 0.104 0.000 1.103 313 H CA -0.427 55.711 56.048 0.150 0.000 1.089 313 H CB -0.133 29.639 29.762 0.016 0.000 1.603 313 H HN 0.043 nan 8.280 nan 0.000 0.557 314 F N 2.633 122.665 119.950 0.138 0.000 2.147 314 F HA -0.282 4.242 4.527 -0.007 0.000 0.301 314 F C 2.370 178.220 175.800 0.084 0.000 1.084 314 F CA 1.381 59.476 58.000 0.159 0.000 1.268 314 F CB -0.342 38.797 39.000 0.233 0.000 1.009 314 F HN 0.414 nan 8.300 nan 0.000 0.486 315 W N 0.826 122.100 121.300 -0.044 0.000 2.331 315 W HA -0.240 4.416 4.660 -0.007 0.000 0.291 315 W C 1.630 178.072 176.519 -0.129 0.000 1.214 315 W CA 1.281 58.517 57.345 -0.182 0.000 1.228 315 W CB -1.486 27.908 29.460 -0.110 0.000 1.135 315 W HN 0.144 nan 8.180 nan 0.000 0.537 316 L N 1.429 122.101 121.223 -0.918 0.000 2.012 316 L HA -0.288 4.049 4.340 -0.006 0.000 0.210 316 L C 2.611 179.359 176.870 -0.203 0.000 1.073 316 L CA 2.054 56.415 54.840 -0.797 0.000 0.748 316 L CB -1.240 40.437 42.059 -0.638 0.000 0.891 316 L HN -0.016 nan 8.230 nan 0.000 0.431 317 N N -0.328 118.291 118.700 -0.135 0.000 2.043 317 N HA -0.184 4.552 4.740 -0.006 0.000 0.193 317 N C 1.845 177.333 175.510 -0.037 0.000 1.037 317 N CA 1.340 54.403 53.050 0.022 0.000 0.851 317 N CB -0.145 38.426 38.487 0.141 0.000 1.027 317 N HN 0.267 nan 8.380 nan 0.000 0.422 318 E N -0.415 119.595 120.200 -0.315 0.000 2.060 318 E HA 0.077 4.424 4.350 -0.006 0.000 0.189 318 E C 2.116 178.658 176.600 -0.096 0.000 0.974 318 E CA 0.849 57.016 56.400 -0.390 0.000 0.808 318 E CB -0.856 28.143 29.700 -1.168 0.000 0.768 318 E HN 0.395 nan 8.360 nan 0.000 0.453 319 G N 0.696 109.490 108.800 -0.009 0.000 2.440 319 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.218 319 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.218 319 G C 1.275 176.257 174.900 0.137 0.000 1.154 319 G CA 1.137 46.330 45.100 0.155 0.000 0.767 319 G HN 0.324 nan 8.290 nan 0.000 0.552 320 H N -0.257 118.883 119.070 0.117 0.000 2.395 320 H HA 0.046 4.598 4.556 -0.006 0.000 0.299 320 H C 2.909 178.368 175.328 0.217 0.000 1.070 320 H CA 1.661 57.827 56.048 0.196 0.000 1.356 320 H CB -0.041 29.799 29.762 0.131 0.000 1.401 320 H HN 0.273 nan 8.280 nan 0.000 0.524 321 T N -0.149 114.483 114.554 0.131 0.000 2.777 321 T HA -0.121 4.225 4.350 -0.006 0.000 0.266 321 T C 2.267 176.960 174.700 -0.011 0.000 1.040 321 T CA 1.224 63.237 62.100 -0.145 0.000 1.141 321 T CB -0.367 68.040 68.868 -0.769 0.000 0.868 321 T HN 0.089 nan 8.240 nan 0.000 0.444 322 V N 0.540 120.574 119.914 0.200 0.000 2.407 322 V HA -0.183 3.933 4.120 -0.006 0.000 0.248 322 V C 2.007 178.321 176.094 0.366 0.000 1.055 322 V CA 1.564 64.053 62.300 0.315 0.000 1.049 322 V CB -0.739 31.273 31.823 0.316 0.000 0.662 322 V HN 0.501 nan 8.190 nan 0.000 0.455 323 Y N 0.227 120.790 120.300 0.439 0.000 2.145 323 Y HA -0.205 4.342 4.550 -0.006 0.000 0.286 323 Y C 2.220 178.357 175.900 0.394 0.000 1.145 323 Y CA 1.707 60.111 58.100 0.507 0.000 1.148 323 Y CB -0.120 38.575 38.460 0.392 0.000 0.981 323 Y HN 0.132 nan 8.280 nan 0.000 0.507 324 L N -0.037 121.406 121.223 0.368 0.000 2.109 324 L HA -0.162 4.175 4.340 -0.006 0.000 0.207 324 L C 2.563 179.524 176.870 0.152 0.000 1.086 324 L CA 1.577 56.566 54.840 0.248 0.000 0.760 324 L CB -0.578 41.600 42.059 0.198 0.000 0.910 324 L HN 0.313 nan 8.230 nan 0.000 0.437 325 E N 0.748 121.028 120.200 0.133 0.000 2.049 325 E HA -0.289 4.058 4.350 -0.006 0.000 0.198 325 E C 2.280 178.934 176.600 0.091 0.000 1.007 325 E CA 1.570 58.047 56.400 0.129 0.000 0.809 325 E CB 0.014 29.826 29.700 0.187 0.000 0.749 325 E HN 0.393 nan 8.360 nan 0.000 0.450 326 R N -0.758 119.747 120.500 0.009 0.000 2.152 326 R HA -0.101 4.235 4.340 -0.006 0.000 0.232 326 R C 2.514 178.764 176.300 -0.083 0.000 1.117 326 R CA 1.141 57.186 56.100 -0.092 0.000 0.981 326 R CB -0.295 29.856 30.300 -0.248 0.000 0.870 326 R HN 0.378 nan 8.270 nan 0.000 0.451 327 H N 0.491 119.533 119.070 -0.045 0.000 2.389 327 H HA -0.015 4.538 4.556 -0.006 0.000 0.299 327 H C 2.133 177.470 175.328 0.014 0.000 1.081 327 H CA 1.256 57.282 56.048 -0.036 0.000 1.345 327 H CB 0.043 29.753 29.762 -0.087 0.000 1.393 327 H HN 0.166 nan 8.280 nan 0.000 0.520 328 I N -0.279 120.377 120.570 0.143 0.000 2.202 328 I HA -0.281 3.886 4.170 -0.006 0.000 0.242 328 I C 2.628 178.796 176.117 0.084 0.000 1.091 328 I CA 0.841 62.192 61.300 0.086 0.000 1.368 328 I CB -0.233 37.812 38.000 0.074 0.000 1.058 328 I HN 0.198 nan 8.210 nan 0.000 0.410 329 C N 0.832 120.234 119.300 0.169 0.000 2.446 329 C HA -0.063 4.394 4.460 -0.006 0.000 0.277 329 C C 3.000 178.194 174.990 0.340 0.000 1.275 329 C CA 0.902 60.113 59.018 0.322 0.000 1.727 329 C CB -1.749 26.280 27.740 0.482 0.000 2.010 329 C HN 0.667 nan 8.230 nan 0.000 0.486 330 G N 0.467 109.424 108.800 0.262 0.000 2.442 330 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.219 330 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.219 330 G C 1.667 176.657 174.900 0.151 0.000 1.141 330 G CA 1.265 46.511 45.100 0.244 0.000 0.763 330 G HN 0.550 nan 8.290 nan 0.000 0.554 331 R N 0.182 120.734 120.500 0.085 0.000 2.075 331 R HA 0.148 4.484 4.340 -0.006 0.000 0.232 331 R C 2.517 178.751 176.300 -0.111 0.000 1.126 331 R CA 1.008 57.114 56.100 0.010 0.000 0.963 331 R CB -0.606 29.698 30.300 0.006 0.000 0.858 331 R HN 0.385 nan 8.270 nan 0.000 0.435 332 L N -0.899 120.163 121.223 -0.269 0.000 2.056 332 L HA -0.045 4.291 4.340 -0.006 0.000 0.207 332 L C 1.088 177.476 176.870 -0.803 0.000 1.078 332 L CA 1.164 55.590 54.840 -0.689 0.000 0.749 332 L CB -0.106 41.252 42.059 -1.169 0.000 0.901 332 L HN 0.210 nan 8.230 nan 0.000 0.433 333 F N -1.121 118.830 119.950 0.001 0.000 2.746 333 F HA 0.487 5.010 4.527 -0.006 0.000 0.320 333 F C 0.903 176.698 175.800 -0.008 0.000 1.097 333 F CA -0.086 57.853 58.000 -0.102 0.000 1.195 333 F CB 0.356 39.108 39.000 -0.414 0.000 1.056 333 F HN -0.013 nan 8.300 nan 0.000 0.562 334 G N 0.962 109.880 108.800 0.196 0.000 2.674 334 G HA2 -0.138 3.819 3.960 -0.006 0.000 0.686 334 G HA3 -0.138 3.819 3.960 -0.006 0.000 0.686 334 G C 0.127 175.177 174.900 0.251 0.000 1.195 334 G CA -0.345 44.864 45.100 0.183 0.000 0.776 334 G HN 0.052 nan 8.290 nan 0.000 0.654 335 E N 0.421 120.746 120.200 0.207 0.000 2.130 335 E HA -0.144 4.202 4.350 -0.006 0.000 0.196 335 E C 2.317 179.090 176.600 0.289 0.000 0.998 335 E CA 2.370 58.918 56.400 0.247 0.000 0.806 335 E CB -0.109 29.708 29.700 0.195 0.000 0.738 335 E HN 0.636 nan 8.360 nan 0.000 0.459 336 K N -0.975 119.552 120.400 0.211 0.000 2.147 336 K HA -0.138 4.179 4.320 -0.006 0.000 0.205 336 K C 1.992 178.793 176.600 0.335 0.000 1.049 336 K CA 1.191 57.603 56.287 0.210 0.000 0.936 336 K CB -0.296 32.290 32.500 0.144 0.000 0.722 336 K HN 0.171 nan 8.250 nan 0.000 0.446 337 F N 1.981 122.033 119.950 0.170 0.000 2.163 337 F HA -0.058 4.466 4.527 -0.006 0.000 0.297 337 F C 2.425 178.368 175.800 0.238 0.000 1.094 337 F CA 1.046 59.146 58.000 0.167 0.000 1.290 337 F CB -0.092 38.964 39.000 0.093 0.000 1.017 337 F HN -0.165 nan 8.300 nan 0.000 0.483 338 R N -0.881 119.748 120.500 0.214 0.000 2.096 338 R HA -0.240 4.096 4.340 -0.006 0.000 0.240 338 R C 2.139 178.448 176.300 0.015 0.000 1.139 338 R CA 2.279 58.410 56.100 0.051 0.000 0.952 338 R CB -0.589 29.770 30.300 0.097 0.000 0.854 338 R HN 0.340 nan 8.270 nan 0.000 0.436 339 H N -1.096 118.038 119.070 0.107 0.000 2.353 339 H HA -0.121 4.431 4.556 -0.006 0.000 0.300 339 H C 1.539 176.956 175.328 0.148 0.000 1.090 339 H CA 1.962 58.128 56.048 0.197 0.000 1.327 339 H CB -0.360 29.571 29.762 0.281 0.000 1.383 339 H HN 0.251 nan 8.280 nan 0.000 0.508 340 F N 1.504 121.502 119.950 0.080 0.000 2.095 340 F HA -0.252 4.272 4.527 -0.005 0.000 0.298 340 F C 1.724 177.423 175.800 -0.167 0.000 1.104 340 F CA 1.942 59.921 58.000 -0.035 0.000 1.232 340 F CB -0.402 38.565 39.000 -0.055 0.000 0.987 340 F HN 0.115 nan 8.300 nan 0.000 0.475 341 N N 0.141 118.659 118.700 -0.303 0.000 2.270 341 N HA -0.069 4.667 4.740 -0.006 0.000 0.181 341 N C 1.968 177.238 175.510 -0.400 0.000 1.016 341 N CA 0.842 53.637 53.050 -0.424 0.000 0.870 341 N CB -0.339 37.900 38.487 -0.415 0.000 0.979 341 N HN 0.402 nan 8.380 nan 0.000 0.431 342 A N 1.010 123.629 122.820 -0.335 0.000 1.902 342 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 342 A C 2.100 179.635 177.584 -0.083 0.000 1.181 342 A CA 1.026 52.904 52.037 -0.265 0.000 0.623 342 A CB -0.617 18.240 19.000 -0.239 0.000 0.818 342 A HN 0.253 nan 8.150 nan 0.000 0.443 343 L N 0.006 121.102 121.223 -0.212 0.000 2.109 343 L HA 0.078 4.414 4.340 -0.006 0.000 0.207 343 L C 2.374 179.053 176.870 -0.318 0.000 1.086 343 L CA 2.090 56.613 54.840 -0.529 0.000 0.760 343 L CB -1.091 40.684 42.059 -0.473 0.000 0.910 343 L HN 0.295 nan 8.230 nan 0.000 0.437 344 G N -0.710 107.865 108.800 -0.375 0.000 2.476 344 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.218 344 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.218 344 G C 1.546 176.334 174.900 -0.187 0.000 1.164 344 G CA 0.666 45.572 45.100 -0.323 0.000 0.768 344 G HN 0.581 nan 8.290 nan 0.000 0.560 345 G N -0.126 108.560 108.800 -0.189 0.000 2.440 345 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.218 345 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.218 345 G C 1.607 176.504 174.900 -0.005 0.000 1.154 345 G CA 0.965 45.991 45.100 -0.125 0.000 0.767 345 G HN 0.456 nan 8.290 nan 0.000 0.552 346 W N 1.937 123.167 121.300 -0.117 0.000 2.335 346 W HA -0.122 4.535 4.660 -0.004 0.000 0.311 346 W C 2.303 178.767 176.519 -0.091 0.000 1.213 346 W CA 1.778 59.082 57.345 -0.068 0.000 1.274 346 W CB -0.597 28.766 29.460 -0.162 0.000 1.148 346 W HN 0.229 nan 8.180 nan 0.000 0.498 347 G N 0.593 109.409 108.800 0.028 0.000 2.440 347 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.218 347 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.218 347 G C 1.350 176.177 174.900 -0.122 0.000 1.154 347 G CA 1.091 46.162 45.100 -0.048 0.000 0.767 347 G HN 0.200 nan 8.290 nan 0.000 0.552 348 E N 0.044 120.175 120.200 -0.115 0.000 2.118 348 E HA -0.108 4.238 4.350 -0.006 0.000 0.195 348 E C 2.470 178.985 176.600 -0.142 0.000 0.992 348 E CA 0.604 56.938 56.400 -0.110 0.000 0.804 348 E CB -0.424 29.218 29.700 -0.097 0.000 0.741 348 E HN 0.403 nan 8.360 nan 0.000 0.458 349 L N 1.359 122.457 121.223 -0.209 0.000 2.093 349 L HA -0.173 4.164 4.340 -0.006 0.000 0.208 349 L C 2.134 178.812 176.870 -0.320 0.000 1.085 349 L CA 1.668 56.342 54.840 -0.276 0.000 0.755 349 L CB -0.406 41.409 42.059 -0.407 0.000 0.904 349 L HN 0.051 nan 8.230 nan 0.000 0.435 350 Q N -0.697 118.876 119.800 -0.378 0.000 2.124 350 Q HA -0.203 4.134 4.340 -0.006 0.000 0.202 350 Q C 1.916 177.823 176.000 -0.154 0.000 0.977 350 Q CA 1.688 57.331 55.803 -0.266 0.000 0.850 350 Q CB -0.230 28.395 28.738 -0.188 0.000 0.901 350 Q HN 0.562 nan 8.270 nan 0.000 0.429 351 N N 0.127 118.746 118.700 -0.135 0.000 2.058 351 N HA -0.111 4.625 4.740 -0.006 0.000 0.191 351 N C 1.873 177.322 175.510 -0.102 0.000 1.037 351 N CA 1.421 54.409 53.050 -0.104 0.000 0.848 351 N CB -0.574 37.859 38.487 -0.090 0.000 1.021 351 N HN 0.037 nan 8.380 nan 0.000 0.422 352 S N 0.492 116.138 115.700 -0.090 0.000 2.359 352 S HA -0.105 4.361 4.470 -0.006 0.000 0.223 352 S C 2.226 176.855 174.600 0.049 0.000 1.039 352 S CA 1.176 59.352 58.200 -0.041 0.000 1.042 352 S CB -0.482 62.743 63.200 0.041 0.000 0.915 352 S HN 0.106 nan 8.310 nan 0.000 0.439 353 V N 1.644 121.570 119.914 0.020 0.000 2.407 353 V HA -0.187 3.929 4.120 -0.006 0.000 0.248 353 V C 2.343 178.453 176.094 0.026 0.000 1.055 353 V CA 1.941 64.264 62.300 0.039 0.000 1.049 353 V CB -0.515 31.271 31.823 -0.061 0.000 0.662 353 V HN 0.423 nan 8.190 nan 0.000 0.455 354 K N -0.328 120.054 120.400 -0.031 0.000 2.062 354 K HA -0.138 4.179 4.320 -0.006 0.000 0.205 354 K C 2.184 178.754 176.600 -0.050 0.000 1.051 354 K CA 1.693 57.957 56.287 -0.037 0.000 0.941 354 K CB -0.245 32.221 32.500 -0.055 0.000 0.719 354 K HN 0.487 nan 8.250 nan 0.000 0.440 355 T N 0.513 115.003 114.554 -0.106 0.000 2.652 355 T HA -0.126 4.220 4.350 -0.006 0.000 0.267 355 T C 1.452 176.038 174.700 -0.190 0.000 1.039 355 T CA 1.549 63.531 62.100 -0.197 0.000 1.153 355 T CB -0.320 68.337 68.868 -0.352 0.000 0.863 355 T HN 0.118 nan 8.240 nan 0.000 0.428 356 F N 1.321 121.215 119.950 -0.093 0.000 2.206 356 F HA 0.326 4.850 4.527 -0.006 0.000 0.298 356 F C 1.762 177.532 175.800 -0.049 0.000 1.090 356 F CA 0.743 58.646 58.000 -0.163 0.000 1.323 356 F CB -0.520 38.330 39.000 -0.250 0.000 1.028 356 F HN 0.396 nan 8.300 nan 0.000 0.492 357 G N 0.307 109.209 108.800 0.170 0.000 3.055 357 G HA2 -0.108 3.849 3.960 -0.006 0.000 0.685 357 G HA3 -0.108 3.849 3.960 -0.006 0.000 0.685 357 G C 0.492 175.458 174.900 0.109 0.000 1.212 357 G CA -0.188 44.982 45.100 0.118 0.000 0.822 357 G HN 0.365 nan 8.290 nan 0.000 0.610 358 E N 0.055 120.284 120.200 0.049 0.000 2.401 358 E HA -0.156 4.190 4.350 -0.006 0.000 0.199 358 E C 1.654 178.263 176.600 0.015 0.000 1.023 358 E CA 1.746 58.158 56.400 0.020 0.000 0.859 358 E CB -0.120 29.576 29.700 -0.007 0.000 0.780 358 E HN 0.941 nan 8.360 nan 0.000 0.523 359 T N -2.836 111.734 114.554 0.026 0.000 3.054 359 T HA 0.043 4.389 4.350 -0.006 0.000 0.255 359 T C 0.316 175.011 174.700 -0.008 0.000 1.035 359 T CA -0.393 61.706 62.100 -0.001 0.000 0.941 359 T CB -0.437 68.419 68.868 -0.020 0.000 1.026 359 T HN 0.286 nan 8.240 nan 0.000 0.533 360 H N 2.657 121.686 119.070 -0.070 0.000 2.928 360 H HA 0.190 4.748 4.556 0.002 0.000 0.338 360 H C -1.611 173.600 175.328 -0.194 0.000 1.047 360 H CA -1.293 54.666 56.048 -0.150 0.000 1.435 360 H CB 1.091 30.772 29.762 -0.136 0.000 1.428 360 H HN -0.082 nan 8.280 nan 0.000 0.590 361 P HA -0.203 nan 4.420 nan 0.000 0.218 361 P C 0.518 177.909 177.300 0.150 0.000 1.146 361 P CA 1.162 64.190 63.100 -0.120 0.000 0.813 361 P CB 0.121 31.660 31.700 -0.269 0.000 0.778 362 F N -0.934 119.057 119.950 0.069 0.000 2.811 362 F HA 0.042 4.569 4.527 -0.000 0.000 0.301 362 F C 1.887 177.482 175.800 -0.341 0.000 1.151 362 F CA 0.812 58.643 58.000 -0.281 0.000 1.412 362 F CB -1.889 36.615 39.000 -0.827 0.000 1.113 362 F HN 0.030 nan 8.300 nan 0.000 0.579 363 T N -3.083 111.446 114.554 -0.041 0.000 3.107 363 T HA 0.104 4.450 4.350 -0.006 0.000 0.249 363 T C 0.701 175.390 174.700 -0.017 0.000 1.096 363 T CA -0.188 61.893 62.100 -0.032 0.000 1.012 363 T CB -0.219 68.647 68.868 -0.003 0.000 0.977 363 T HN -0.035 nan 8.240 nan 0.000 0.527 364 K N 0.508 120.917 120.400 0.015 0.000 2.237 364 K HA 0.350 4.666 4.320 -0.006 0.000 0.270 364 K C 0.784 177.375 176.600 -0.015 0.000 1.015 364 K CA -0.598 55.695 56.287 0.010 0.000 0.949 364 K CB 1.158 33.697 32.500 0.066 0.000 0.976 364 K HN -0.042 nan 8.250 nan 0.000 0.472 365 L N 2.945 124.111 121.223 -0.094 0.000 2.005 365 L HA -0.037 4.300 4.340 -0.006 0.000 0.207 365 L C 0.221 177.036 176.870 -0.092 0.000 1.072 365 L CA 1.538 56.256 54.840 -0.202 0.000 0.744 365 L CB 0.332 42.098 42.059 -0.489 0.000 0.895 365 L HN 0.308 nan 8.230 nan 0.000 0.433 366 V N 1.334 121.216 119.914 -0.053 0.000 2.432 366 V HA 0.366 4.483 4.120 -0.006 0.000 0.275 366 V C -0.111 176.057 176.094 0.122 0.000 1.043 366 V CA -0.459 61.907 62.300 0.111 0.000 0.925 366 V CB 1.113 33.054 31.823 0.196 0.000 0.985 366 V HN 0.114 nan 8.190 nan 0.000 0.466 367 V N 1.261 121.237 119.914 0.102 0.000 2.919 367 V HA 0.739 4.856 4.120 -0.006 0.000 0.316 367 V C -0.672 175.475 176.094 0.089 0.000 1.077 367 V CA -0.835 61.532 62.300 0.112 0.000 0.977 367 V CB 2.121 34.006 31.823 0.104 0.000 1.039 367 V HN 0.777 nan 8.190 nan 0.000 0.441 368 D N 2.079 122.545 120.400 0.110 0.000 2.427 368 D HA 0.394 5.030 4.640 -0.006 0.000 0.226 368 D C 0.321 176.688 176.300 0.112 0.000 1.076 368 D CA -0.261 53.796 54.000 0.094 0.000 0.849 368 D CB 1.248 42.100 40.800 0.086 0.000 1.052 368 D HN 0.609 nan 8.370 nan 0.000 0.515 369 L N 2.674 123.956 121.223 0.098 0.000 2.611 369 L HA 0.132 4.469 4.340 -0.006 0.000 0.229 369 L C 0.681 177.626 176.870 0.125 0.000 1.137 369 L CA -0.000 54.900 54.840 0.099 0.000 0.901 369 L CB -0.141 41.965 42.059 0.079 0.000 1.098 369 L HN 0.350 nan 8.230 nan 0.000 0.456 370 T N 1.534 116.158 114.554 0.116 0.000 2.778 370 T HA -0.095 4.251 4.350 -0.006 0.000 0.282 370 T C 0.519 175.301 174.700 0.138 0.000 0.983 370 T CA 0.400 62.568 62.100 0.113 0.000 1.193 370 T CB -0.125 68.793 68.868 0.084 0.000 0.938 370 T HN 0.375 nan 8.240 nan 0.000 0.523 371 D N 0.578 121.082 120.400 0.175 0.000 3.039 371 D HA -0.157 4.479 4.640 -0.006 0.000 0.222 371 D C -0.089 176.379 176.300 0.280 0.000 1.179 371 D CA 0.701 54.843 54.000 0.236 0.000 0.880 371 D CB -0.684 40.206 40.800 0.149 0.000 1.115 371 D HN 0.412 nan 8.370 nan 0.000 0.416 372 I N 1.081 121.782 120.570 0.218 0.000 2.378 372 I HA 0.167 4.334 4.170 -0.006 0.000 0.291 372 I C 0.676 176.652 176.117 -0.236 0.000 0.992 372 I CA -0.758 60.578 61.300 0.060 0.000 1.154 372 I CB 1.597 39.663 38.000 0.110 0.000 1.315 372 I HN -0.224 nan 8.210 nan 0.000 0.448 373 D N 8.983 128.937 120.400 -0.742 0.000 2.382 373 D HA 0.121 4.757 4.640 -0.006 0.000 0.259 373 D C -1.690 174.316 176.300 -0.489 0.000 1.224 373 D CA -1.706 51.639 54.000 -1.093 0.000 0.894 373 D CB 1.594 41.751 40.800 -1.072 0.000 1.127 373 D HN 0.195 nan 8.370 nan 0.000 0.487 374 P HA -0.120 nan 4.420 nan 0.000 0.217 374 P C 0.672 177.778 177.300 -0.323 0.000 1.148 374 P CA 0.825 63.695 63.100 -0.384 0.000 0.828 374 P CB 0.324 31.708 31.700 -0.527 0.000 0.783 375 D N -1.106 119.129 120.400 -0.274 0.000 2.178 375 D HA -0.094 4.543 4.640 -0.006 0.000 0.201 375 D C 1.948 178.201 176.300 -0.079 0.000 0.980 375 D CA 0.907 54.820 54.000 -0.146 0.000 0.842 375 D CB -0.606 40.151 40.800 -0.071 0.000 0.948 375 D HN 0.025 nan 8.370 nan 0.000 0.472 376 V N 0.987 120.823 119.914 -0.131 0.000 2.453 376 V HA -0.113 4.003 4.120 -0.006 0.000 0.247 376 V C 2.381 178.422 176.094 -0.089 0.000 1.048 376 V CA 1.564 63.835 62.300 -0.048 0.000 1.049 376 V CB -0.511 31.295 31.823 -0.029 0.000 0.672 376 V HN 0.171 nan 8.190 nan 0.000 0.457 377 A N -1.328 121.268 122.820 -0.375 0.000 2.067 377 A HA -0.067 4.249 4.320 -0.006 0.000 0.217 377 A C 1.181 178.569 177.584 -0.328 0.000 1.156 377 A CA 0.177 51.695 52.037 -0.865 0.000 0.683 377 A CB -0.532 17.850 19.000 -1.029 0.000 0.808 377 A HN 0.570 nan 8.150 nan 0.000 0.455 378 Y N 1.926 122.111 120.300 -0.192 0.000 2.717 378 Y HA 0.299 4.844 4.550 -0.007 0.000 0.330 378 Y C 0.694 176.682 175.900 0.146 0.000 1.217 378 Y CA 0.573 58.673 58.100 -0.000 0.000 1.506 378 Y CB 0.357 38.814 38.460 -0.004 0.000 1.268 378 Y HN 0.384 nan 8.280 nan 0.000 0.561 379 S N 1.483 116.983 115.700 -0.332 0.000 2.724 379 S HA 0.271 4.738 4.470 -0.006 0.000 0.278 379 S C 0.094 174.591 174.600 -0.173 0.000 1.190 379 S CA -0.301 57.812 58.200 -0.145 0.000 0.860 379 S CB 0.858 64.219 63.200 0.268 0.000 1.206 379 S HN 0.481 nan 8.310 nan 0.000 0.507 380 S N 0.279 115.949 115.700 -0.051 0.000 2.489 380 S HA 0.027 4.493 4.470 -0.006 0.000 0.228 380 S C 1.865 176.543 174.600 0.130 0.000 0.995 380 S CA 0.878 59.069 58.200 -0.015 0.000 0.934 380 S CB -0.573 62.583 63.200 -0.074 0.000 0.771 380 S HN 0.547 nan 8.310 nan 0.000 0.522 381 V N 3.428 123.411 119.914 0.114 0.000 2.220 381 V HA -0.182 3.934 4.120 -0.006 0.000 0.250 381 V C -0.409 175.746 176.094 0.101 0.000 1.056 381 V CA 2.022 64.375 62.300 0.088 0.000 1.016 381 V CB -1.845 30.017 31.823 0.065 0.000 0.639 381 V HN 0.358 nan 8.190 nan 0.000 0.446 382 P HA -0.173 nan 4.420 nan 0.000 0.219 382 P C 1.277 178.573 177.300 -0.007 0.000 1.146 382 P CA 1.745 64.867 63.100 0.036 0.000 0.808 382 P CB -0.119 31.525 31.700 -0.093 0.000 0.779 383 Y N 0.698 120.992 120.300 -0.011 0.000 2.109 383 Y HA -0.112 4.434 4.550 -0.007 0.000 0.285 383 Y C 2.716 178.687 175.900 0.119 0.000 1.131 383 Y CA 1.415 59.538 58.100 0.038 0.000 1.121 383 Y CB -0.760 37.690 38.460 -0.017 0.000 0.987 383 Y HN -0.086 nan 8.280 nan 0.000 0.495 384 E N -0.177 120.179 120.200 0.260 0.000 2.216 384 E HA -0.067 4.279 4.350 -0.006 0.000 0.192 384 E C 1.947 178.693 176.600 0.244 0.000 0.973 384 E CA 0.438 56.970 56.400 0.221 0.000 0.851 384 E CB -0.083 29.667 29.700 0.083 0.000 0.804 384 E HN 0.373 nan 8.360 nan 0.000 0.477 385 K N 0.691 121.179 120.400 0.148 0.000 2.062 385 K HA -0.059 4.257 4.320 -0.006 0.000 0.205 385 K C 2.116 178.818 176.600 0.169 0.000 1.051 385 K CA 1.144 57.515 56.287 0.140 0.000 0.941 385 K CB -0.260 32.253 32.500 0.021 0.000 0.719 385 K HN 0.104 nan 8.250 nan 0.000 0.440 386 G N 1.090 109.972 108.800 0.136 0.000 2.529 386 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.219 386 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.219 386 G C 1.344 176.380 174.900 0.226 0.000 1.177 386 G CA 1.091 46.312 45.100 0.202 0.000 0.773 386 G HN 0.433 nan 8.290 nan 0.000 0.573 387 F N 2.427 122.480 119.950 0.171 0.000 2.134 387 F HA 0.077 4.600 4.527 -0.007 0.000 0.299 387 F C 2.810 178.755 175.800 0.242 0.000 1.097 387 F CA 1.497 59.617 58.000 0.201 0.000 1.264 387 F CB -0.275 38.839 39.000 0.190 0.000 1.001 387 F HN 0.240 nan 8.300 nan 0.000 0.479 388 A N 0.609 123.665 122.820 0.393 0.000 1.908 388 A HA -0.202 4.115 4.320 -0.006 0.000 0.218 388 A C 2.114 179.798 177.584 0.166 0.000 1.181 388 A CA 1.792 54.109 52.037 0.467 0.000 0.627 388 A CB -1.344 18.128 19.000 0.787 0.000 0.818 388 A HN 0.523 nan 8.150 nan 0.000 0.445 389 L N -0.139 121.047 121.223 -0.061 0.000 2.042 389 L HA -0.150 4.186 4.340 -0.006 0.000 0.210 389 L C 2.257 178.859 176.870 -0.447 0.000 1.076 389 L CA 1.867 56.285 54.840 -0.703 0.000 0.749 389 L CB -0.551 41.142 42.059 -0.609 0.000 0.893 389 L HN 0.422 nan 8.230 nan 0.000 0.432 390 L N -2.216 118.817 121.223 -0.315 0.000 2.109 390 L HA -0.169 4.168 4.340 -0.006 0.000 0.207 390 L C 2.388 178.899 176.870 -0.599 0.000 1.086 390 L CA 0.845 55.415 54.840 -0.450 0.000 0.760 390 L CB -0.682 41.131 42.059 -0.410 0.000 0.910 390 L HN 0.234 nan 8.230 nan 0.000 0.437 391 F N -0.026 119.534 119.950 -0.649 0.000 2.146 391 F HA -0.249 4.274 4.527 -0.007 0.000 0.298 391 F C 2.583 178.139 175.800 -0.407 0.000 1.096 391 F CA 1.083 58.769 58.000 -0.525 0.000 1.275 391 F CB -0.575 38.065 39.000 -0.601 0.000 1.008 391 F HN 0.033 nan 8.300 nan 0.000 0.480 392 Y N 0.682 120.724 120.300 -0.430 0.000 2.097 392 Y HA -0.255 4.291 4.550 -0.006 0.000 0.282 392 Y C 2.122 177.681 175.900 -0.568 0.000 1.152 392 Y CA 2.024 59.839 58.100 -0.475 0.000 1.136 392 Y CB -0.922 37.288 38.460 -0.416 0.000 0.975 392 Y HN 0.093 nan 8.280 nan 0.000 0.498 393 L N 0.335 121.025 121.223 -0.889 0.000 2.042 393 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 393 L C 2.656 178.938 176.870 -0.980 0.000 1.076 393 L CA 1.956 56.210 54.840 -0.976 0.000 0.749 393 L CB -0.736 40.853 42.059 -0.784 0.000 0.893 393 L HN 0.350 nan 8.230 nan 0.000 0.432 394 E N 0.248 119.794 120.200 -1.090 0.000 2.058 394 E HA -0.291 4.055 4.350 -0.006 0.000 0.194 394 E C 2.109 178.434 176.600 -0.459 0.000 0.997 394 E CA 1.597 57.554 56.400 -0.738 0.000 0.801 394 E CB 0.007 29.465 29.700 -0.402 0.000 0.746 394 E HN 0.582 nan 8.360 nan 0.000 0.450 395 Q N -0.198 119.270 119.800 -0.552 0.000 2.311 395 Q HA -0.085 4.252 4.340 -0.006 0.000 0.203 395 Q C 2.152 177.914 176.000 -0.398 0.000 0.954 395 Q CA 0.464 56.003 55.803 -0.440 0.000 0.885 395 Q CB 0.111 28.549 28.738 -0.499 0.000 0.963 395 Q HN 0.245 nan 8.270 nan 0.000 0.471 396 L N -0.039 120.859 121.223 -0.542 0.000 2.095 396 L HA -0.055 4.281 4.340 -0.006 0.000 0.204 396 L C 1.554 178.181 176.870 -0.406 0.000 1.080 396 L CA 1.531 56.058 54.840 -0.522 0.000 0.759 396 L CB 0.120 41.710 42.059 -0.782 0.000 0.914 396 L HN 0.151 nan 8.230 nan 0.000 0.439 397 L N -1.123 119.842 121.223 -0.430 0.000 2.607 397 L HA 0.360 4.696 4.340 -0.006 0.000 0.228 397 L C 0.983 177.773 176.870 -0.133 0.000 1.123 397 L CA 0.531 55.149 54.840 -0.370 0.000 0.890 397 L CB -0.060 41.578 42.059 -0.701 0.000 1.103 397 L HN 0.434 nan 8.230 nan 0.000 0.468 398 G N -0.677 108.056 108.800 -0.111 0.000 2.147 398 G HA2 0.156 4.112 3.960 -0.006 0.000 0.128 398 G HA3 0.156 4.112 3.960 -0.006 0.000 0.128 398 G C 0.364 175.281 174.900 0.027 0.000 1.026 398 G CA -0.357 44.727 45.100 -0.027 0.000 0.693 398 G HN 0.706 nan 8.290 nan 0.000 0.499 399 G N -0.844 107.965 108.800 0.015 0.000 2.555 399 G HA2 0.375 4.331 3.960 -0.006 0.000 0.686 399 G HA3 0.375 4.331 3.960 -0.006 0.000 0.686 399 G C -0.985 174.032 174.900 0.196 0.000 1.275 399 G CA 0.182 45.327 45.100 0.074 0.000 0.871 399 G HN 0.566 nan 8.290 nan 0.000 0.603 400 P HA -0.093 nan 4.420 nan 0.000 0.215 400 P C 1.326 178.809 177.300 0.304 0.000 1.153 400 P CA 1.935 65.269 63.100 0.390 0.000 0.853 400 P CB 0.070 32.028 31.700 0.430 0.000 0.788 401 E N -0.210 120.116 120.200 0.211 0.000 2.051 401 E HA -0.123 4.224 4.350 -0.006 0.000 0.192 401 E C 2.321 179.036 176.600 0.192 0.000 0.991 401 E CA 0.873 57.367 56.400 0.156 0.000 0.799 401 E CB -0.554 29.214 29.700 0.113 0.000 0.748 401 E HN 0.250 nan 8.360 nan 0.000 0.449 402 I N 0.374 121.085 120.570 0.234 0.000 2.179 402 I HA -0.265 3.902 4.170 -0.006 0.000 0.242 402 I C 2.261 178.639 176.117 0.435 0.000 1.088 402 I CA 1.059 62.540 61.300 0.302 0.000 1.357 402 I CB -0.141 38.041 38.000 0.304 0.000 1.051 402 I HN 0.046 nan 8.210 nan 0.000 0.409 403 F N 0.814 120.958 119.950 0.324 0.000 2.293 403 F HA -0.106 4.417 4.527 -0.007 0.000 0.300 403 F C 2.121 178.144 175.800 0.372 0.000 1.086 403 F CA 1.248 59.487 58.000 0.398 0.000 1.375 403 F CB -0.080 39.089 39.000 0.282 0.000 1.045 403 F HN -0.083 nan 8.300 nan 0.000 0.516 404 L N -0.827 120.594 121.223 0.330 0.000 2.141 404 L HA -0.109 4.227 4.340 -0.006 0.000 0.209 404 L C 2.713 179.598 176.870 0.025 0.000 1.094 404 L CA 1.123 56.051 54.840 0.147 0.000 0.763 404 L CB -1.326 40.748 42.059 0.026 0.000 0.908 404 L HN 0.258 nan 8.230 nan 0.000 0.437 405 G N -0.094 108.743 108.800 0.063 0.000 2.442 405 G HA2 -0.349 3.607 3.960 -0.006 0.000 0.219 405 G HA3 -0.349 3.607 3.960 -0.006 0.000 0.219 405 G C 1.466 176.247 174.900 -0.198 0.000 1.141 405 G CA 0.680 45.798 45.100 0.030 0.000 0.763 405 G HN 0.363 nan 8.290 nan 0.000 0.554 406 F N 0.790 120.424 119.950 -0.527 0.000 2.186 406 F HA 0.082 4.605 4.527 -0.007 0.000 0.299 406 F C 2.173 177.658 175.800 -0.526 0.000 1.090 406 F CA 0.915 58.260 58.000 -1.091 0.000 1.307 406 F CB -0.252 38.178 39.000 -0.950 0.000 1.019 406 F HN 0.094 nan 8.300 nan 0.000 0.489 407 L N 1.181 122.092 121.223 -0.520 0.000 2.046 407 L HA -0.169 4.167 4.340 -0.006 0.000 0.208 407 L C 2.492 179.238 176.870 -0.208 0.000 1.077 407 L CA 1.995 56.656 54.840 -0.299 0.000 0.747 407 L CB -1.088 40.984 42.059 0.022 0.000 0.896 407 L HN 0.220 nan 8.230 nan 0.000 0.432 408 K N -1.015 119.266 120.400 -0.198 0.000 2.057 408 K HA -0.142 4.174 4.320 -0.006 0.000 0.207 408 K C 1.952 178.437 176.600 -0.191 0.000 1.049 408 K CA 1.260 57.449 56.287 -0.164 0.000 0.931 408 K CB -0.158 32.270 32.500 -0.120 0.000 0.714 408 K HN 0.424 nan 8.250 nan 0.000 0.440 409 A N 0.245 122.916 122.820 -0.248 0.000 1.930 409 A HA -0.170 4.146 4.320 -0.006 0.000 0.217 409 A C 2.007 179.431 177.584 -0.268 0.000 1.175 409 A CA 1.216 53.153 52.037 -0.168 0.000 0.627 409 A CB -0.787 18.157 19.000 -0.093 0.000 0.815 409 A HN 0.580 nan 8.150 nan 0.000 0.443 410 Y N 0.811 120.811 120.300 -0.500 0.000 2.145 410 Y HA -0.194 4.352 4.550 -0.006 0.000 0.286 410 Y C 2.227 177.903 175.900 -0.373 0.000 1.145 410 Y CA 1.981 59.744 58.100 -0.563 0.000 1.148 410 Y CB -0.539 37.505 38.460 -0.694 0.000 0.981 410 Y HN 0.051 nan 8.280 nan 0.000 0.507 411 V N 0.953 120.602 119.914 -0.443 0.000 2.255 411 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 411 V C 2.525 178.404 176.094 -0.358 0.000 1.051 411 V CA 2.246 64.318 62.300 -0.380 0.000 1.018 411 V CB -0.761 31.002 31.823 -0.100 0.000 0.641 411 V HN 0.412 nan 8.190 nan 0.000 0.445 412 E N 0.774 120.794 120.200 -0.299 0.000 2.035 412 E HA -0.320 4.026 4.350 -0.006 0.000 0.204 412 E C 2.262 178.620 176.600 -0.403 0.000 1.025 412 E CA 2.339 58.576 56.400 -0.272 0.000 0.835 412 E CB -0.304 29.274 29.700 -0.203 0.000 0.764 412 E HN 0.534 nan 8.360 nan 0.000 0.457 413 K N -0.331 119.694 120.400 -0.626 0.000 2.113 413 K HA -0.150 4.167 4.320 -0.006 0.000 0.208 413 K C 1.468 177.475 176.600 -0.988 0.000 1.047 413 K CA 1.567 57.284 56.287 -0.950 0.000 0.928 413 K CB -0.408 31.095 32.500 -1.662 0.000 0.716 413 K HN 0.100 nan 8.250 nan 0.000 0.446 414 F N 0.653 120.287 119.950 -0.527 0.000 2.708 414 F HA 0.382 4.907 4.527 -0.005 0.000 0.300 414 F C 0.085 175.658 175.800 -0.378 0.000 1.118 414 F CA -0.598 57.146 58.000 -0.428 0.000 1.307 414 F CB 0.110 38.819 39.000 -0.484 0.000 0.986 414 F HN -0.250 nan 8.300 nan 0.000 0.522 415 S N 0.061 115.585 115.700 -0.293 0.000 2.552 415 S HA 0.010 4.476 4.470 -0.006 0.000 0.289 415 S C 0.097 174.469 174.600 -0.380 0.000 1.304 415 S CA 0.165 58.070 58.200 -0.492 0.000 1.063 415 S CB -0.303 62.481 63.200 -0.694 0.000 0.848 415 S HN 0.540 nan 8.310 nan 0.000 0.499 416 Y N -0.693 119.556 120.300 -0.085 0.000 4.604 416 Y HA -0.276 4.270 4.550 -0.006 0.000 0.230 416 Y C 0.461 176.333 175.900 -0.046 0.000 1.066 416 Y CA 0.618 58.673 58.100 -0.075 0.000 1.990 416 Y CB -1.973 36.425 38.460 -0.103 0.000 1.619 416 Y HN 0.472 nan 8.280 nan 0.000 0.649 417 K N 0.100 120.519 120.400 0.031 0.000 2.306 417 K HA 0.786 5.102 4.320 -0.006 0.000 0.236 417 K C -0.266 176.320 176.600 -0.024 0.000 1.013 417 K CA -0.937 55.367 56.287 0.029 0.000 0.857 417 K CB 2.058 34.601 32.500 0.073 0.000 1.214 417 K HN -0.097 nan 8.250 nan 0.000 0.449 418 S N 1.591 117.266 115.700 -0.042 0.000 2.478 418 S HA 0.522 4.988 4.470 -0.006 0.000 0.312 418 S C -0.262 174.253 174.600 -0.143 0.000 1.094 418 S CA -0.870 57.276 58.200 -0.090 0.000 1.081 418 S CB 0.442 63.597 63.200 -0.075 0.000 1.007 418 S HN 0.561 nan 8.310 nan 0.000 0.475 419 I N 0.100 120.539 120.570 -0.219 0.000 3.002 419 I HA 0.809 4.975 4.170 -0.006 0.000 0.310 419 I C 0.065 175.994 176.117 -0.314 0.000 1.087 419 I CA -0.862 60.249 61.300 -0.314 0.000 1.017 419 I CB 2.187 39.832 38.000 -0.591 0.000 1.226 419 I HN 0.566 nan 8.210 nan 0.000 0.443 420 T N -0.725 113.619 114.554 -0.349 0.000 2.923 420 T HA 0.316 4.663 4.350 -0.006 0.000 0.281 420 T C 0.927 175.465 174.700 -0.271 0.000 0.995 420 T CA -0.141 61.617 62.100 -0.568 0.000 0.985 420 T CB 1.371 69.898 68.868 -0.569 0.000 1.114 420 T HN 0.696 nan 8.240 nan 0.000 0.548 421 T N 0.853 115.320 114.554 -0.144 0.000 2.759 421 T HA -0.111 4.235 4.350 -0.006 0.000 0.269 421 T C 1.438 176.368 174.700 0.384 0.000 1.042 421 T CA 1.601 63.909 62.100 0.346 0.000 1.140 421 T CB -0.562 68.710 68.868 0.674 0.000 0.864 421 T HN 0.638 nan 8.240 nan 0.000 0.455 422 D N 1.071 121.596 120.400 0.208 0.000 2.144 422 D HA -0.081 4.556 4.640 -0.006 0.000 0.200 422 D C 1.949 178.329 176.300 0.134 0.000 0.978 422 D CA 0.869 54.967 54.000 0.164 0.000 0.833 422 D CB -0.324 40.539 40.800 0.104 0.000 0.961 422 D HN 0.344 nan 8.370 nan 0.000 0.470 423 D N -0.222 120.216 120.400 0.063 0.000 2.117 423 D HA -0.156 4.480 4.640 -0.006 0.000 0.197 423 D C 1.886 178.278 176.300 0.154 0.000 0.987 423 D CA 0.575 54.590 54.000 0.024 0.000 0.829 423 D CB -0.527 40.126 40.800 -0.245 0.000 0.961 423 D HN 0.372 nan 8.370 nan 0.000 0.460 424 W N 2.268 123.564 121.300 -0.007 0.000 2.355 424 W HA -0.142 4.515 4.660 -0.006 0.000 0.309 424 W C 2.273 178.990 176.519 0.331 0.000 1.206 424 W CA 1.542 59.000 57.345 0.189 0.000 1.284 424 W CB -0.081 29.433 29.460 0.089 0.000 1.145 424 W HN -0.168 nan 8.180 nan 0.000 0.502 425 K N 0.142 120.646 120.400 0.172 0.000 2.057 425 K HA -0.189 4.127 4.320 -0.006 0.000 0.206 425 K C 1.644 178.201 176.600 -0.073 0.000 1.050 425 K CA 1.915 58.072 56.287 -0.217 0.000 0.935 425 K CB -0.445 32.006 32.500 -0.082 0.000 0.715 425 K HN 0.008 nan 8.250 nan 0.000 0.439 426 D N 0.388 120.819 120.400 0.052 0.000 2.106 426 D HA -0.204 4.432 4.640 -0.006 0.000 0.191 426 D C 1.599 178.032 176.300 0.222 0.000 0.997 426 D CA 1.131 55.195 54.000 0.108 0.000 0.834 426 D CB -0.374 40.513 40.800 0.146 0.000 0.956 426 D HN 0.196 nan 8.370 nan 0.000 0.448 427 F N 0.806 120.878 119.950 0.203 0.000 2.234 427 F HA -0.080 4.443 4.527 -0.007 0.000 0.299 427 F C 2.075 178.040 175.800 0.276 0.000 1.087 427 F CA 0.490 58.658 58.000 0.281 0.000 1.340 427 F CB -0.249 39.039 39.000 0.479 0.000 1.031 427 F HN -0.097 nan 8.300 nan 0.000 0.500 428 L N -0.488 120.744 121.223 0.015 0.000 1.989 428 L HA -0.255 4.081 4.340 -0.006 0.000 0.211 428 L C 2.100 178.890 176.870 -0.134 0.000 1.071 428 L CA 1.976 56.644 54.840 -0.288 0.000 0.749 428 L CB -1.170 40.469 42.059 -0.700 0.000 0.890 428 L HN 0.156 nan 8.230 nan 0.000 0.431 429 Y N -0.712 119.490 120.300 -0.163 0.000 2.181 429 Y HA -0.268 4.278 4.550 -0.006 0.000 0.288 429 Y C 3.076 178.930 175.900 -0.077 0.000 1.146 429 Y CA 1.943 59.993 58.100 -0.082 0.000 1.164 429 Y CB -0.862 37.544 38.460 -0.089 0.000 0.982 429 Y HN 0.408 nan 8.280 nan 0.000 0.515 430 S N -0.789 114.930 115.700 0.032 0.000 2.353 430 S HA -0.315 4.152 4.470 -0.006 0.000 0.222 430 S C 2.059 176.542 174.600 -0.195 0.000 1.035 430 S CA 1.558 59.723 58.200 -0.059 0.000 1.025 430 S CB -0.915 62.272 63.200 -0.022 0.000 0.902 430 S HN 0.539 nan 8.310 nan 0.000 0.440 431 Y N 0.683 120.655 120.300 -0.547 0.000 2.181 431 Y HA 0.044 4.590 4.550 -0.006 0.000 0.288 431 Y C 0.760 176.324 175.900 -0.561 0.000 1.146 431 Y CA 1.548 59.274 58.100 -0.622 0.000 1.164 431 Y CB -0.246 37.740 38.460 -0.791 0.000 0.982 431 Y HN 0.342 nan 8.280 nan 0.000 0.515 432 F N 1.994 121.819 119.950 -0.210 0.000 2.980 432 F HA 0.207 4.730 4.527 -0.006 0.000 0.299 432 F C 1.677 177.343 175.800 -0.223 0.000 1.211 432 F CA -0.580 57.273 58.000 -0.246 0.000 1.328 432 F CB -0.199 38.650 39.000 -0.252 0.000 1.154 432 F HN 0.012 nan 8.300 nan 0.000 0.528 433 K N -0.054 120.290 120.400 -0.093 0.000 2.147 433 K HA -0.162 4.154 4.320 -0.006 0.000 0.205 433 K C 0.422 177.004 176.600 -0.031 0.000 1.049 433 K CA 1.718 57.978 56.287 -0.044 0.000 0.936 433 K CB -0.144 32.324 32.500 -0.054 0.000 0.722 433 K HN 0.223 nan 8.250 nan 0.000 0.446 434 D N 1.096 121.468 120.400 -0.048 0.000 2.352 434 D HA 0.024 4.660 4.640 -0.006 0.000 0.232 434 D C 0.372 176.662 176.300 -0.016 0.000 1.055 434 D CA 0.504 54.485 54.000 -0.032 0.000 0.891 434 D CB 0.339 41.112 40.800 -0.045 0.000 0.897 434 D HN 0.317 nan 8.370 nan 0.000 0.529 435 K N -0.307 120.085 120.400 -0.013 0.000 2.619 435 K HA 0.132 4.448 4.320 -0.006 0.000 0.201 435 K C 1.312 177.840 176.600 -0.119 0.000 1.090 435 K CA -0.032 56.221 56.287 -0.056 0.000 1.063 435 K CB 1.377 33.844 32.500 -0.055 0.000 0.810 435 K HN -0.181 nan 8.250 nan 0.000 0.506 436 V N 2.105 121.973 119.914 -0.077 0.000 2.490 436 V HA -0.302 3.814 4.120 -0.006 0.000 0.250 436 V C 1.918 178.016 176.094 0.006 0.000 1.061 436 V CA 2.302 64.568 62.300 -0.056 0.000 1.064 436 V CB -0.409 31.470 31.823 0.093 0.000 0.670 436 V HN 0.492 nan 8.190 nan 0.000 0.461 437 D N 0.370 120.771 120.400 0.001 0.000 2.117 437 D HA -0.159 4.477 4.640 -0.006 0.000 0.197 437 D C 2.105 178.394 176.300 -0.019 0.000 0.987 437 D CA 1.437 55.444 54.000 0.010 0.000 0.829 437 D CB -0.767 40.033 40.800 0.000 0.000 0.961 437 D HN 0.384 nan 8.370 nan 0.000 0.460 438 V N 1.263 121.132 119.914 -0.075 0.000 2.295 438 V HA -0.211 3.905 4.120 -0.006 0.000 0.246 438 V C 2.846 178.847 176.094 -0.154 0.000 1.049 438 V CA 1.175 63.398 62.300 -0.128 0.000 1.024 438 V CB -0.608 31.106 31.823 -0.183 0.000 0.648 438 V HN 0.162 nan 8.190 nan 0.000 0.447 439 L N 0.029 121.140 121.223 -0.187 0.000 2.131 439 L HA -0.171 4.166 4.340 -0.006 0.000 0.210 439 L C 2.054 179.027 176.870 0.171 0.000 1.092 439 L CA 1.686 56.432 54.840 -0.156 0.000 0.759 439 L CB -0.719 41.005 42.059 -0.558 0.000 0.903 439 L HN 0.451 nan 8.230 nan 0.000 0.435 440 N N -0.674 118.144 118.700 0.197 0.000 2.550 440 N HA -0.145 4.591 4.740 -0.006 0.000 0.186 440 N C 1.540 177.138 175.510 0.147 0.000 1.110 440 N CA 0.198 53.420 53.050 0.286 0.000 0.912 440 N CB 0.084 38.711 38.487 0.234 0.000 0.968 440 N HN 0.439 nan 8.380 nan 0.000 0.448 441 Q N 0.175 120.001 119.800 0.044 0.000 2.378 441 Q HA 0.054 4.390 4.340 -0.006 0.000 0.205 441 Q C -0.036 175.946 176.000 -0.030 0.000 0.954 441 Q CA 0.282 56.088 55.803 0.005 0.000 0.901 441 Q CB 0.529 29.251 28.738 -0.027 0.000 0.981 441 Q HN 0.137 nan 8.270 nan 0.000 0.483 442 V N 2.318 122.140 119.914 -0.155 0.000 2.572 442 V HA -0.037 4.079 4.120 -0.006 0.000 0.291 442 V C 0.188 176.054 176.094 -0.381 0.000 1.039 442 V CA -0.185 61.882 62.300 -0.388 0.000 1.055 442 V CB 1.006 32.177 31.823 -1.088 0.000 0.969 442 V HN 0.119 nan 8.190 nan 0.000 0.482 443 D N 4.024 124.364 120.400 -0.101 0.000 2.455 443 D HA 0.054 4.690 4.640 -0.006 0.000 0.234 443 D C 0.586 176.942 176.300 0.094 0.000 1.224 443 D CA 0.045 54.059 54.000 0.024 0.000 0.999 443 D CB 0.210 41.035 40.800 0.041 0.000 1.072 443 D HN 0.587 nan 8.370 nan 0.000 0.514 444 W N 2.432 123.895 121.300 0.270 0.000 2.381 444 W HA -0.123 4.532 4.660 -0.008 0.000 0.301 444 W C 2.278 178.943 176.519 0.244 0.000 1.205 444 W CA 0.319 57.824 57.345 0.267 0.000 1.285 444 W CB -0.261 29.351 29.460 0.253 0.000 1.133 444 W HN 0.361 nan 8.180 nan 0.000 0.521 445 N N 0.513 119.505 118.700 0.486 0.000 2.104 445 N HA -0.188 4.548 4.740 -0.006 0.000 0.190 445 N C 1.669 177.358 175.510 0.297 0.000 1.024 445 N CA 2.265 55.591 53.050 0.460 0.000 0.853 445 N CB -0.456 38.224 38.487 0.320 0.000 1.008 445 N HN 0.056 nan 8.380 nan 0.000 0.424 446 A N -0.496 122.424 122.820 0.166 0.000 1.840 446 A HA -0.053 4.263 4.320 -0.006 0.000 0.214 446 A C 2.064 179.623 177.584 -0.043 0.000 1.198 446 A CA 1.161 53.206 52.037 0.014 0.000 0.608 446 A CB -1.391 17.552 19.000 -0.094 0.000 0.839 446 A HN 0.553 nan 8.150 nan 0.000 0.443 447 W N 0.147 121.400 121.300 -0.079 0.000 2.318 447 W HA -0.173 4.484 4.660 -0.006 0.000 0.313 447 W C 2.094 178.475 176.519 -0.231 0.000 1.221 447 W CA 1.659 58.913 57.345 -0.151 0.000 1.266 447 W CB -0.258 29.107 29.460 -0.159 0.000 1.150 447 W HN 0.242 nan 8.180 nan 0.000 0.496 448 L N -2.640 118.567 121.223 -0.026 0.000 2.249 448 L HA -0.066 4.270 4.340 -0.006 0.000 0.207 448 L C 1.234 177.757 176.870 -0.578 0.000 1.090 448 L CA 0.811 55.361 54.840 -0.483 0.000 0.802 448 L CB -0.433 41.141 42.059 -0.810 0.000 0.947 448 L HN 0.024 nan 8.230 nan 0.000 0.453 449 Y N -1.705 118.649 120.300 0.090 0.000 2.423 449 Y HA 0.264 4.810 4.550 -0.006 0.000 0.257 449 Y C 1.097 177.012 175.900 0.025 0.000 1.087 449 Y CA -0.721 57.418 58.100 0.065 0.000 1.258 449 Y CB 0.272 38.788 38.460 0.093 0.000 1.237 449 Y HN -0.141 nan 8.280 nan 0.000 0.517 450 S N 3.663 119.423 115.700 0.101 0.000 2.585 450 S HA 0.349 4.815 4.470 -0.006 0.000 0.277 450 S C -2.428 172.160 174.600 -0.020 0.000 1.241 450 S CA -1.250 56.969 58.200 0.031 0.000 1.041 450 S CB 1.093 64.287 63.200 -0.011 0.000 0.987 450 S HN -0.040 nan 8.310 nan 0.000 0.512 451 P HA 0.435 nan 4.420 nan 0.000 0.274 451 P C 0.494 177.756 177.300 -0.063 0.000 1.256 451 P CA 0.178 63.260 63.100 -0.031 0.000 0.795 451 P CB 0.130 31.820 31.700 -0.017 0.000 1.038 452 G N -0.760 108.005 108.800 -0.060 0.000 2.698 452 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.225 452 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.225 452 G C -0.735 174.078 174.900 -0.146 0.000 1.345 452 G CA -0.624 44.426 45.100 -0.082 0.000 0.871 452 G HN 0.553 nan 8.290 nan 0.000 0.540 453 L N 1.499 122.620 121.223 -0.169 0.000 2.483 453 L HA 0.307 4.643 4.340 -0.006 0.000 0.275 453 L C -1.365 175.332 176.870 -0.289 0.000 1.220 453 L CA -1.266 53.425 54.840 -0.249 0.000 0.833 453 L CB 0.162 42.109 42.059 -0.185 0.000 1.102 453 L HN 0.417 nan 8.230 nan 0.000 0.490 454 P HA 0.029 nan 4.420 nan 0.000 0.268 454 P C -1.893 175.036 177.300 -0.617 0.000 1.208 454 P CA -0.946 61.685 63.100 -0.780 0.000 0.777 454 P CB -0.054 30.958 31.700 -1.146 0.000 0.875 455 P HA -0.057 nan 4.420 nan 0.000 0.219 455 P C 0.255 177.353 177.300 -0.337 0.000 1.146 455 P CA 1.742 64.561 63.100 -0.469 0.000 0.808 455 P CB 0.367 31.787 31.700 -0.466 0.000 0.779 456 I N -0.599 119.721 120.570 -0.417 0.000 2.582 456 I HA 0.277 4.443 4.170 -0.006 0.000 0.292 456 I C 0.110 176.147 176.117 -0.134 0.000 1.066 456 I CA -1.107 60.049 61.300 -0.239 0.000 1.053 456 I CB 2.970 40.764 38.000 -0.343 0.000 1.241 456 I HN -0.204 nan 8.210 nan 0.000 0.421 457 K N 6.937 127.252 120.400 -0.142 0.000 2.183 457 K HA 0.510 4.826 4.320 -0.006 0.000 0.274 457 K C -2.441 174.051 176.600 -0.179 0.000 1.009 457 K CA -1.303 54.794 56.287 -0.316 0.000 0.888 457 K CB 1.400 33.578 32.500 -0.537 0.000 1.078 457 K HN 0.214 nan 8.250 nan 0.000 0.459 458 P HA 0.010 nan 4.420 nan 0.000 0.271 458 P C -1.125 175.943 177.300 -0.387 0.000 1.244 458 P CA -0.309 62.640 63.100 -0.252 0.000 0.793 458 P CB 0.451 31.972 31.700 -0.298 0.000 0.984 459 N N 0.706 119.145 118.700 -0.434 0.000 2.455 459 N HA 0.231 4.967 4.740 -0.006 0.000 0.280 459 N C -0.944 174.403 175.510 -0.271 0.000 1.055 459 N CA 0.016 52.924 53.050 -0.236 0.000 0.961 459 N CB 0.401 38.806 38.487 -0.136 0.000 1.121 459 N HN 0.363 nan 8.380 nan 0.000 0.476 460 Y N -0.371 120.027 120.300 0.163 0.000 2.361 460 Y HA 0.151 4.697 4.550 -0.007 0.000 0.337 460 Y C 0.307 176.377 175.900 0.283 0.000 0.965 460 Y CA -1.158 57.151 58.100 0.348 0.000 1.091 460 Y CB 1.237 39.824 38.460 0.213 0.000 1.182 460 Y HN 0.461 nan 8.280 nan 0.000 0.450 461 D N 2.602 123.282 120.400 0.467 0.000 2.488 461 D HA 0.009 4.645 4.640 -0.006 0.000 0.238 461 D C 0.549 176.990 176.300 0.235 0.000 1.138 461 D CA 0.522 54.611 54.000 0.147 0.000 0.873 461 D CB 0.781 41.471 40.800 -0.183 0.000 1.183 461 D HN 0.439 nan 8.370 nan 0.000 0.458 462 M N 2.337 122.034 119.600 0.161 0.000 2.333 462 M HA 0.019 4.495 4.480 -0.006 0.000 0.257 462 M C 1.637 178.031 176.300 0.156 0.000 1.078 462 M CA 0.174 55.571 55.300 0.162 0.000 1.005 462 M CB -0.365 32.308 32.600 0.123 0.000 1.444 462 M HN 0.433 nan 8.290 nan 0.000 0.496 463 T N 1.605 116.240 114.554 0.135 0.000 2.665 463 T HA -0.142 4.204 4.350 -0.006 0.000 0.268 463 T C 1.898 176.674 174.700 0.127 0.000 1.035 463 T CA 1.434 63.599 62.100 0.108 0.000 1.151 463 T CB -0.185 68.733 68.868 0.083 0.000 0.862 463 T HN 0.345 nan 8.240 nan 0.000 0.438 464 L N 0.269 121.597 121.223 0.176 0.000 2.341 464 L HA 0.026 4.362 4.340 -0.006 0.000 0.214 464 L C 2.682 179.721 176.870 0.281 0.000 1.115 464 L CA 0.802 55.729 54.840 0.146 0.000 0.820 464 L CB -0.413 41.666 42.059 0.034 0.000 0.944 464 L HN 0.287 nan 8.230 nan 0.000 0.452 465 T N -1.032 113.739 114.554 0.362 0.000 2.937 465 T HA -0.064 4.282 4.350 -0.006 0.000 0.260 465 T C 1.533 176.362 174.700 0.216 0.000 1.051 465 T CA 0.936 63.237 62.100 0.335 0.000 1.141 465 T CB -0.219 68.778 68.868 0.215 0.000 0.879 465 T HN 0.364 nan 8.240 nan 0.000 0.459 466 N N 1.669 120.469 118.700 0.166 0.000 2.037 466 N HA -0.172 4.565 4.740 -0.006 0.000 0.196 466 N C 2.101 177.693 175.510 0.137 0.000 1.034 466 N CA 1.273 54.402 53.050 0.131 0.000 0.861 466 N CB -0.218 38.331 38.487 0.103 0.000 1.039 466 N HN 0.357 nan 8.380 nan 0.000 0.427 467 A N 0.262 123.161 122.820 0.132 0.000 2.070 467 A HA -0.109 4.207 4.320 -0.006 0.000 0.220 467 A C 2.312 179.992 177.584 0.160 0.000 1.159 467 A CA 0.925 53.034 52.037 0.120 0.000 0.656 467 A CB -0.666 18.384 19.000 0.083 0.000 0.800 467 A HN 0.501 nan 8.150 nan 0.000 0.453 468 C N -0.835 118.589 119.300 0.207 0.000 2.476 468 C HA 0.033 4.490 4.460 -0.006 0.000 0.278 468 C C 2.474 177.642 174.990 0.297 0.000 1.274 468 C CA 0.667 59.856 59.018 0.285 0.000 1.713 468 C CB -1.274 26.646 27.740 0.299 0.000 2.039 468 C HN 0.630 nan 8.230 nan 0.000 0.484 469 I N 1.778 122.476 120.570 0.213 0.000 2.226 469 I HA -0.214 3.952 4.170 -0.006 0.000 0.245 469 I C 2.814 179.052 176.117 0.202 0.000 1.100 469 I CA 1.623 63.030 61.300 0.179 0.000 1.374 469 I CB -0.593 37.484 38.000 0.128 0.000 1.057 469 I HN 0.299 nan 8.210 nan 0.000 0.413 470 A N 0.723 123.656 122.820 0.188 0.000 1.858 470 A HA -0.222 4.094 4.320 -0.006 0.000 0.216 470 A C 2.238 179.968 177.584 0.244 0.000 1.190 470 A CA 1.488 53.632 52.037 0.177 0.000 0.617 470 A CB -0.880 18.199 19.000 0.133 0.000 0.827 470 A HN 0.344 nan 8.150 nan 0.000 0.443 471 L N 0.003 121.401 121.223 0.291 0.000 2.042 471 L HA -0.125 4.211 4.340 -0.006 0.000 0.210 471 L C 2.690 179.976 176.870 0.693 0.000 1.076 471 L CA 2.554 57.641 54.840 0.412 0.000 0.749 471 L CB -0.830 41.354 42.059 0.208 0.000 0.893 471 L HN 0.399 nan 8.230 nan 0.000 0.432 472 S N -1.607 114.494 115.700 0.668 0.000 2.368 472 S HA -0.199 4.267 4.470 -0.006 0.000 0.225 472 S C 1.943 176.775 174.600 0.386 0.000 1.030 472 S CA 1.053 59.564 58.200 0.518 0.000 0.999 472 S CB -0.200 63.130 63.200 0.218 0.000 0.844 472 S HN 0.556 nan 8.310 nan 0.000 0.459 473 Q N 0.870 120.850 119.800 0.301 0.000 2.124 473 Q HA 0.018 4.354 4.340 -0.006 0.000 0.202 473 Q C 2.361 178.514 176.000 0.255 0.000 0.977 473 Q CA 1.073 57.013 55.803 0.228 0.000 0.850 473 Q CB -0.413 28.424 28.738 0.166 0.000 0.901 473 Q HN 0.582 nan 8.270 nan 0.000 0.429 474 R N -0.927 119.757 120.500 0.308 0.000 2.081 474 R HA -0.164 4.172 4.340 -0.006 0.000 0.235 474 R C 2.065 178.601 176.300 0.392 0.000 1.131 474 R CA 1.487 57.765 56.100 0.296 0.000 0.960 474 R CB -0.225 30.265 30.300 0.317 0.000 0.856 474 R HN 0.308 nan 8.270 nan 0.000 0.436 475 W N 0.536 122.063 121.300 0.379 0.000 2.409 475 W HA 0.004 4.660 4.660 -0.006 0.000 0.299 475 W C 1.987 178.671 176.519 0.275 0.000 1.203 475 W CA 0.500 57.986 57.345 0.234 0.000 1.298 475 W CB -0.282 29.235 29.460 0.094 0.000 1.127 475 W HN -0.019 nan 8.180 nan 0.000 0.528 476 I N 0.098 120.921 120.570 0.422 0.000 2.208 476 I HA -0.315 3.851 4.170 -0.006 0.000 0.245 476 I C 2.502 178.757 176.117 0.229 0.000 1.097 476 I CA 2.044 63.504 61.300 0.265 0.000 1.363 476 I CB -0.751 37.350 38.000 0.169 0.000 1.051 476 I HN 0.024 nan 8.210 nan 0.000 0.413 477 T N -1.490 113.194 114.554 0.217 0.000 3.081 477 T HA 0.351 4.698 4.350 -0.006 0.000 0.250 477 T C 0.831 175.632 174.700 0.168 0.000 1.100 477 T CA 0.052 62.246 62.100 0.157 0.000 1.038 477 T CB -0.256 68.680 68.868 0.114 0.000 0.962 477 T HN 0.203 nan 8.240 nan 0.000 0.516 478 A N 1.451 124.414 122.820 0.237 0.000 2.462 478 A HA 0.559 4.875 4.320 -0.006 0.000 0.243 478 A C 0.268 178.006 177.584 0.256 0.000 1.076 478 A CA -0.338 51.803 52.037 0.172 0.000 0.773 478 A CB 0.236 19.318 19.000 0.136 0.000 1.010 478 A HN 0.437 nan 8.150 nan 0.000 0.493 479 K N 0.016 120.486 120.400 0.116 0.000 2.416 479 K HA 0.329 4.645 4.320 -0.006 0.000 0.244 479 K C 1.282 177.921 176.600 0.065 0.000 1.044 479 K CA -0.177 56.194 56.287 0.140 0.000 0.972 479 K CB 0.420 32.965 32.500 0.075 0.000 1.286 479 K HN 0.784 nan 8.250 nan 0.000 0.500 480 E N 0.873 121.125 120.200 0.088 0.000 2.085 480 E HA -0.229 4.117 4.350 -0.006 0.000 0.194 480 E C 0.453 177.038 176.600 -0.024 0.000 0.994 480 E CA 1.829 58.253 56.400 0.040 0.000 0.801 480 E CB 0.019 29.750 29.700 0.052 0.000 0.743 480 E HN 0.625 nan 8.360 nan 0.000 0.453 481 D N -0.189 120.195 120.400 -0.028 0.000 2.338 481 D HA -0.112 4.525 4.640 -0.006 0.000 0.239 481 D C 0.496 176.735 176.300 -0.101 0.000 1.095 481 D CA 0.395 54.362 54.000 -0.055 0.000 0.888 481 D CB 0.006 40.781 40.800 -0.042 0.000 0.899 481 D HN 0.183 nan 8.370 nan 0.000 0.525 482 D N -0.106 120.216 120.400 -0.130 0.000 2.423 482 D HA 0.092 4.728 4.640 -0.006 0.000 0.212 482 D C 2.246 178.359 176.300 -0.312 0.000 1.060 482 D CA -0.091 53.768 54.000 -0.235 0.000 0.872 482 D CB 0.432 41.099 40.800 -0.221 0.000 1.012 482 D HN 0.240 nan 8.370 nan 0.000 0.503 483 L N 1.048 122.166 121.223 -0.175 0.000 2.079 483 L HA -0.206 4.130 4.340 -0.006 0.000 0.210 483 L C 2.218 179.046 176.870 -0.070 0.000 1.081 483 L CA 1.019 55.814 54.840 -0.075 0.000 0.752 483 L CB -0.551 41.465 42.059 -0.071 0.000 0.896 483 L HN 0.006 nan 8.230 nan 0.000 0.433 484 N N 0.069 118.701 118.700 -0.113 0.000 2.137 484 N HA -0.220 4.516 4.740 -0.006 0.000 0.190 484 N C 1.900 177.310 175.510 -0.166 0.000 1.017 484 N CA 1.583 54.567 53.050 -0.110 0.000 0.859 484 N CB -0.011 38.416 38.487 -0.100 0.000 1.002 484 N HN 0.371 nan 8.380 nan 0.000 0.428 485 S N -1.435 114.079 115.700 -0.310 0.000 2.515 485 S HA 0.006 4.472 4.470 -0.006 0.000 0.231 485 S C 0.346 174.680 174.600 -0.445 0.000 0.987 485 S CA 0.046 58.010 58.200 -0.393 0.000 0.936 485 S CB -0.495 62.407 63.200 -0.496 0.000 0.766 485 S HN 0.129 nan 8.310 nan 0.000 0.528 486 F N 2.891 122.683 119.950 -0.263 0.000 2.389 486 F HA 0.575 5.099 4.527 -0.006 0.000 0.337 486 F C 0.858 176.578 175.800 -0.134 0.000 1.112 486 F CA -0.796 57.063 58.000 -0.236 0.000 1.192 486 F CB 0.493 39.232 39.000 -0.435 0.000 1.185 486 F HN 0.196 nan 8.300 nan 0.000 0.552 487 N N 0.434 119.243 118.700 0.180 0.000 2.745 487 N HA 0.286 5.022 4.740 -0.006 0.000 0.256 487 N C 0.172 175.810 175.510 0.214 0.000 1.268 487 N CA 0.036 53.148 53.050 0.103 0.000 0.887 487 N CB 1.825 40.343 38.487 0.051 0.000 1.575 487 N HN 0.567 nan 8.380 nan 0.000 0.496 488 A N 1.064 123.966 122.820 0.136 0.000 1.948 488 A HA -0.203 4.114 4.320 -0.006 0.000 0.220 488 A C 1.901 179.558 177.584 0.122 0.000 1.177 488 A CA 3.012 55.145 52.037 0.160 0.000 0.636 488 A CB -1.376 17.662 19.000 0.062 0.000 0.815 488 A HN 0.884 nan 8.150 nan 0.000 0.449 489 T N -2.358 112.247 114.554 0.085 0.000 2.977 489 T HA -0.142 4.204 4.350 -0.006 0.000 0.271 489 T C 1.113 175.847 174.700 0.055 0.000 1.105 489 T CA 1.414 63.544 62.100 0.049 0.000 1.116 489 T CB -0.544 68.342 68.868 0.029 0.000 0.878 489 T HN 0.437 nan 8.240 nan 0.000 0.509 490 D N 1.640 122.113 120.400 0.121 0.000 2.182 490 D HA -0.027 4.610 4.640 -0.006 0.000 0.201 490 D C 1.758 178.036 176.300 -0.036 0.000 0.986 490 D CA 0.912 54.975 54.000 0.105 0.000 0.847 490 D CB -0.149 40.831 40.800 0.300 0.000 0.942 490 D HN 0.459 nan 8.370 nan 0.000 0.467 491 L N 0.377 121.547 121.223 -0.089 0.000 2.607 491 L HA 0.088 4.425 4.340 -0.006 0.000 0.228 491 L C 2.196 179.016 176.870 -0.084 0.000 1.123 491 L CA -0.035 54.703 54.840 -0.171 0.000 0.890 491 L CB -0.039 41.871 42.059 -0.248 0.000 1.103 491 L HN -0.091 nan 8.230 nan 0.000 0.468 492 K N 0.829 121.203 120.400 -0.043 0.000 2.209 492 K HA -0.168 4.148 4.320 -0.006 0.000 0.204 492 K C 0.404 176.988 176.600 -0.026 0.000 1.048 492 K CA 1.442 57.713 56.287 -0.026 0.000 0.940 492 K CB 0.165 32.659 32.500 -0.011 0.000 0.729 492 K HN 0.290 nan 8.250 nan 0.000 0.451 493 D N 0.698 121.081 120.400 -0.028 0.000 2.402 493 D HA 0.148 4.784 4.640 -0.006 0.000 0.216 493 D C -0.134 176.148 176.300 -0.030 0.000 1.128 493 D CA -0.033 53.953 54.000 -0.024 0.000 0.833 493 D CB 0.481 41.272 40.800 -0.014 0.000 0.971 493 D HN 0.158 nan 8.370 nan 0.000 0.503 494 L N 1.516 122.716 121.223 -0.040 0.000 2.282 494 L HA 0.233 4.569 4.340 -0.006 0.000 0.288 494 L C 1.022 177.874 176.870 -0.030 0.000 1.033 494 L CA -0.597 54.221 54.840 -0.035 0.000 0.807 494 L CB 1.691 43.721 42.059 -0.049 0.000 1.209 494 L HN -0.114 nan 8.230 nan 0.000 0.423 495 S N 0.715 116.401 115.700 -0.024 0.000 2.617 495 S HA 0.044 4.511 4.470 -0.006 0.000 0.259 495 S C 1.350 175.962 174.600 0.019 0.000 1.301 495 S CA -0.084 58.115 58.200 -0.003 0.000 0.984 495 S CB 1.294 64.499 63.200 0.007 0.000 0.954 495 S HN 0.750 nan 8.310 nan 0.000 0.572 496 S N 0.323 116.019 115.700 -0.006 0.000 2.400 496 S HA -0.228 4.238 4.470 -0.006 0.000 0.232 496 S C 1.460 176.019 174.600 -0.068 0.000 1.025 496 S CA 1.578 59.733 58.200 -0.074 0.000 0.993 496 S CB -1.202 61.909 63.200 -0.148 0.000 0.808 496 S HN 0.875 nan 8.310 nan 0.000 0.478 497 H N 1.364 120.475 119.070 0.068 0.000 2.389 497 H HA 0.093 4.645 4.556 -0.006 0.000 0.299 497 H C 2.508 178.011 175.328 0.292 0.000 1.081 497 H CA 1.804 57.974 56.048 0.202 0.000 1.345 497 H CB -0.295 29.618 29.762 0.251 0.000 1.393 497 H HN 0.527 nan 8.280 nan 0.000 0.520 498 Q N 0.090 120.037 119.800 0.245 0.000 2.083 498 Q HA -0.051 4.285 4.340 -0.006 0.000 0.198 498 Q C 2.208 178.342 176.000 0.223 0.000 0.969 498 Q CA 0.864 56.815 55.803 0.246 0.000 0.838 498 Q CB 0.040 28.827 28.738 0.083 0.000 0.900 498 Q HN 0.430 nan 8.270 nan 0.000 0.436 499 L N 0.771 122.064 121.223 0.117 0.000 2.012 499 L HA -0.240 4.096 4.340 -0.006 0.000 0.210 499 L C 2.258 179.183 176.870 0.091 0.000 1.073 499 L CA 1.219 56.105 54.840 0.077 0.000 0.748 499 L CB -0.531 41.514 42.059 -0.023 0.000 0.891 499 L HN 0.298 nan 8.230 nan 0.000 0.431 500 N N 0.114 118.852 118.700 0.064 0.000 2.104 500 N HA -0.256 4.480 4.740 -0.006 0.000 0.190 500 N C 1.788 177.342 175.510 0.073 0.000 1.024 500 N CA 1.522 54.597 53.050 0.042 0.000 0.853 500 N CB 0.008 38.529 38.487 0.056 0.000 1.008 500 N HN 0.199 nan 8.380 nan 0.000 0.424 501 E N -0.403 119.902 120.200 0.176 0.000 2.106 501 E HA -0.127 4.219 4.350 -0.006 0.000 0.192 501 E C 1.736 178.406 176.600 0.116 0.000 0.984 501 E CA 0.776 57.252 56.400 0.128 0.000 0.806 501 E CB -0.709 29.114 29.700 0.204 0.000 0.750 501 E HN 0.458 nan 8.360 nan 0.000 0.458 502 F N 0.726 120.704 119.950 0.045 0.000 2.091 502 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 502 F C 1.772 177.553 175.800 -0.031 0.000 1.103 502 F CA 1.706 59.718 58.000 0.020 0.000 1.228 502 F CB -0.465 38.539 39.000 0.006 0.000 0.984 502 F HN 0.080 nan 8.300 nan 0.000 0.477 503 L N 0.013 121.050 121.223 -0.310 0.000 2.093 503 L HA -0.132 4.204 4.340 -0.006 0.000 0.208 503 L C 2.837 179.522 176.870 -0.309 0.000 1.085 503 L CA 1.123 55.696 54.840 -0.445 0.000 0.755 503 L CB -1.145 40.742 42.059 -0.285 0.000 0.904 503 L HN 0.283 nan 8.230 nan 0.000 0.435 504 A N -0.817 121.895 122.820 -0.179 0.000 1.902 504 A HA -0.227 4.089 4.320 -0.006 0.000 0.217 504 A C 2.276 179.774 177.584 -0.142 0.000 1.181 504 A CA 1.337 53.294 52.037 -0.134 0.000 0.623 504 A CB -0.386 18.566 19.000 -0.079 0.000 0.818 504 A HN 0.369 nan 8.150 nan 0.000 0.443 505 Q N -0.467 119.248 119.800 -0.141 0.000 2.061 505 Q HA -0.140 4.197 4.340 -0.006 0.000 0.204 505 Q C 2.247 178.158 176.000 -0.149 0.000 0.984 505 Q CA 2.235 57.975 55.803 -0.106 0.000 0.846 505 Q CB -1.068 27.644 28.738 -0.044 0.000 0.902 505 Q HN 0.687 nan 8.270 nan 0.000 0.421 506 T N 1.756 116.140 114.554 -0.284 0.000 2.821 506 T HA -0.103 4.243 4.350 -0.006 0.000 0.267 506 T C 1.842 176.421 174.700 -0.201 0.000 1.046 506 T CA 0.708 62.643 62.100 -0.275 0.000 1.139 506 T CB -0.239 68.323 68.868 -0.512 0.000 0.871 506 T HN 0.074 nan 8.240 nan 0.000 0.454 507 L N 1.384 122.479 121.223 -0.215 0.000 2.131 507 L HA -0.018 4.318 4.340 -0.006 0.000 0.210 507 L C 2.310 179.096 176.870 -0.139 0.000 1.092 507 L CA 1.628 56.357 54.840 -0.184 0.000 0.759 507 L CB -0.714 41.224 42.059 -0.203 0.000 0.903 507 L HN 0.238 nan 8.230 nan 0.000 0.435 508 Q N -0.901 118.830 119.800 -0.116 0.000 2.364 508 Q HA -0.145 4.192 4.340 -0.006 0.000 0.207 508 Q C 1.161 177.120 176.000 -0.069 0.000 0.970 508 Q CA 0.987 56.740 55.803 -0.084 0.000 0.888 508 Q CB 0.104 28.804 28.738 -0.064 0.000 0.951 508 Q HN 0.369 nan 8.270 nan 0.000 0.469 509 R N -0.700 119.757 120.500 -0.071 0.000 2.509 509 R HA 0.277 4.613 4.340 -0.006 0.000 0.300 509 R C -0.349 175.910 176.300 -0.069 0.000 0.985 509 R CA -0.019 56.049 56.100 -0.053 0.000 1.092 509 R CB 0.707 30.991 30.300 -0.027 0.000 1.237 509 R HN 0.031 nan 8.270 nan 0.000 0.546 510 A N 2.429 125.192 122.820 -0.095 0.000 2.445 510 A HA 0.365 4.681 4.320 -0.006 0.000 0.242 510 A C -1.844 175.678 177.584 -0.103 0.000 1.075 510 A CA -0.916 51.053 52.037 -0.112 0.000 0.777 510 A CB -0.264 18.649 19.000 -0.144 0.000 1.013 510 A HN 0.038 nan 8.150 nan 0.000 0.493 511 P HA 0.435 nan 4.420 nan 0.000 0.277 511 P C -0.959 176.272 177.300 -0.115 0.000 1.240 511 P CA -0.310 62.713 63.100 -0.128 0.000 0.798 511 P CB 0.708 32.328 31.700 -0.134 0.000 0.979 512 L N 3.748 124.897 121.223 -0.124 0.000 2.358 512 L HA 0.517 4.853 4.340 -0.006 0.000 0.268 512 L C -2.079 174.686 176.870 -0.175 0.000 1.032 512 L CA -2.161 52.601 54.840 -0.131 0.000 0.805 512 L CB 0.114 42.133 42.059 -0.067 0.000 1.253 512 L HN 0.287 nan 8.230 nan 0.000 0.452 513 P HA -0.034 nan 4.420 nan 0.000 0.266 513 P C 0.582 177.795 177.300 -0.145 0.000 1.193 513 P CA -0.217 62.742 63.100 -0.235 0.000 0.770 513 P CB 0.448 31.922 31.700 -0.376 0.000 0.836 514 L N 4.005 125.149 121.223 -0.133 0.000 2.042 514 L HA -0.114 4.222 4.340 -0.006 0.000 0.210 514 L C 2.232 178.982 176.870 -0.199 0.000 1.076 514 L CA 2.629 57.358 54.840 -0.185 0.000 0.749 514 L CB -1.650 40.317 42.059 -0.154 0.000 0.893 514 L HN 0.544 nan 8.230 nan 0.000 0.432 515 G N -2.062 106.697 108.800 -0.068 0.000 2.442 515 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.219 515 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.219 515 G C 1.340 176.308 174.900 0.113 0.000 1.141 515 G CA 1.106 46.210 45.100 0.007 0.000 0.763 515 G HN 0.544 nan 8.290 nan 0.000 0.554 516 H N 0.438 119.510 119.070 0.004 0.000 2.321 516 H HA -0.000 4.552 4.556 -0.006 0.000 0.300 516 H C 2.687 178.021 175.328 0.011 0.000 1.087 516 H CA 0.949 57.086 56.048 0.149 0.000 1.319 516 H CB -0.192 29.698 29.762 0.214 0.000 1.379 516 H HN 0.223 nan 8.280 nan 0.000 0.501 517 I N 0.926 121.495 120.570 -0.002 0.000 2.179 517 I HA -0.214 3.952 4.170 -0.006 0.000 0.242 517 I C 2.043 178.014 176.117 -0.243 0.000 1.088 517 I CA 1.193 62.428 61.300 -0.109 0.000 1.357 517 I CB -0.942 36.949 38.000 -0.181 0.000 1.051 517 I HN 0.221 nan 8.210 nan 0.000 0.409 518 K N 0.372 120.433 120.400 -0.564 0.000 2.074 518 K HA -0.250 4.066 4.320 -0.006 0.000 0.209 518 K C 2.251 178.735 176.600 -0.193 0.000 1.048 518 K CA 1.650 57.553 56.287 -0.640 0.000 0.926 518 K CB -0.219 31.943 32.500 -0.564 0.000 0.713 518 K HN 0.049 nan 8.250 nan 0.000 0.444 519 R N 1.193 121.642 120.500 -0.085 0.000 2.081 519 R HA -0.010 4.326 4.340 -0.006 0.000 0.235 519 R C 2.035 178.297 176.300 -0.063 0.000 1.131 519 R CA 1.496 57.603 56.100 0.011 0.000 0.960 519 R CB -0.313 30.079 30.300 0.154 0.000 0.856 519 R HN 0.160 nan 8.270 nan 0.000 0.436 520 M N -0.090 119.381 119.600 -0.216 0.000 2.108 520 M HA -0.232 4.244 4.480 -0.006 0.000 0.261 520 M C 2.218 178.292 176.300 -0.377 0.000 1.066 520 M CA 2.107 57.105 55.300 -0.505 0.000 1.107 520 M CB -0.281 32.087 32.600 -0.387 0.000 1.356 520 M HN 0.179 nan 8.290 nan 0.000 0.406 521 Q N 0.778 120.553 119.800 -0.042 0.000 2.084 521 Q HA -0.200 4.136 4.340 -0.006 0.000 0.202 521 Q C 1.641 177.614 176.000 -0.046 0.000 0.978 521 Q CA 1.931 57.766 55.803 0.055 0.000 0.844 521 Q CB -0.304 28.763 28.738 0.549 0.000 0.898 521 Q HN 0.523 nan 8.270 nan 0.000 0.426 522 E N -0.943 119.234 120.200 -0.040 0.000 2.058 522 E HA -0.166 4.181 4.350 -0.006 0.000 0.194 522 E C 1.709 178.239 176.600 -0.117 0.000 0.997 522 E CA 2.021 58.394 56.400 -0.046 0.000 0.801 522 E CB 0.069 29.753 29.700 -0.028 0.000 0.746 522 E HN 0.403 nan 8.360 nan 0.000 0.450 523 V N -2.226 117.546 119.914 -0.237 0.000 3.174 523 V HA 0.005 4.121 4.120 -0.006 0.000 0.254 523 V C 1.289 177.234 176.094 -0.249 0.000 1.120 523 V CA 0.684 62.817 62.300 -0.278 0.000 1.114 523 V CB -0.307 31.305 31.823 -0.353 0.000 0.756 523 V HN 0.186 nan 8.190 nan 0.000 0.467 524 Y N 0.346 120.401 120.300 -0.409 0.000 2.426 524 Y HA 0.393 4.939 4.550 -0.006 0.000 0.249 524 Y C 1.257 176.734 175.900 -0.705 0.000 1.103 524 Y CA -0.865 56.804 58.100 -0.718 0.000 1.256 524 Y CB -0.894 36.682 38.460 -1.473 0.000 1.208 524 Y HN 0.448 nan 8.280 nan 0.000 0.519 525 N N 0.588 119.077 118.700 -0.352 0.000 2.699 525 N HA -0.257 4.479 4.740 -0.006 0.000 0.256 525 N C -0.068 175.309 175.510 -0.220 0.000 0.993 525 N CA -0.093 52.833 53.050 -0.208 0.000 0.759 525 N CB -0.853 37.578 38.487 -0.094 0.000 0.906 525 N HN 0.081 nan 8.380 nan 0.000 0.541 526 F N 0.453 120.137 119.950 -0.444 0.000 2.365 526 F HA -0.035 4.489 4.527 -0.006 0.000 0.300 526 F C 2.206 177.729 175.800 -0.462 0.000 1.090 526 F CA 0.549 58.118 58.000 -0.719 0.000 1.408 526 F CB -0.409 37.589 39.000 -1.669 0.000 1.060 526 F HN 0.285 nan 8.300 nan 0.000 0.534 527 N N 0.353 119.068 118.700 0.026 0.000 2.272 527 N HA -0.136 4.600 4.740 -0.006 0.000 0.185 527 N C 1.931 177.507 175.510 0.109 0.000 1.014 527 N CA 1.221 54.409 53.050 0.229 0.000 0.870 527 N CB -0.431 38.200 38.487 0.241 0.000 0.975 527 N HN 0.248 nan 8.380 nan 0.000 0.433 528 A N -0.000 122.849 122.820 0.049 0.000 2.208 528 A HA 0.163 4.480 4.320 -0.006 0.000 0.209 528 A C 0.862 178.461 177.584 0.025 0.000 1.161 528 A CA -0.094 51.961 52.037 0.030 0.000 0.782 528 A CB -0.113 18.895 19.000 0.012 0.000 0.816 528 A HN 0.146 nan 8.150 nan 0.000 0.477 529 I N 1.167 121.755 120.570 0.029 0.000 2.416 529 I HA 0.077 4.244 4.170 -0.006 0.000 0.288 529 I C 0.276 176.400 176.117 0.010 0.000 1.051 529 I CA -0.391 60.917 61.300 0.014 0.000 1.375 529 I CB 0.868 38.870 38.000 0.003 0.000 1.407 529 I HN 0.163 nan 8.210 nan 0.000 0.516 530 N N 3.824 122.524 118.700 -0.000 0.000 2.236 530 N HA -0.019 4.717 4.740 -0.006 0.000 0.196 530 N C 0.391 175.893 175.510 -0.014 0.000 1.114 530 N CA 0.079 53.127 53.050 -0.004 0.000 0.859 530 N CB 0.013 38.500 38.487 -0.001 0.000 0.982 530 N HN 0.543 nan 8.380 nan 0.000 0.493 531 N N 2.054 120.742 118.700 -0.020 0.000 2.417 531 N HA -0.068 4.668 4.740 -0.006 0.000 0.272 531 N C 1.214 176.695 175.510 -0.047 0.000 1.304 531 N CA 0.220 53.255 53.050 -0.025 0.000 0.906 531 N CB 0.723 39.186 38.487 -0.040 0.000 1.135 531 N HN 0.152 nan 8.380 nan 0.000 0.483 532 S N 3.522 119.193 115.700 -0.048 0.000 2.382 532 S HA -0.118 4.348 4.470 -0.006 0.000 0.228 532 S C 1.271 175.666 174.600 -0.341 0.000 1.027 532 S CA 0.676 58.762 58.200 -0.191 0.000 0.991 532 S CB -0.035 63.104 63.200 -0.102 0.000 0.823 532 S HN 0.596 nan 8.310 nan 0.000 0.469 533 E N 1.513 121.665 120.200 -0.080 0.000 2.051 533 E HA -0.026 4.321 4.350 -0.006 0.000 0.192 533 E C 2.161 178.778 176.600 0.028 0.000 0.991 533 E CA 1.194 57.621 56.400 0.046 0.000 0.799 533 E CB -0.461 29.321 29.700 0.136 0.000 0.748 533 E HN 0.603 nan 8.360 nan 0.000 0.449 534 I N 0.766 121.316 120.570 -0.033 0.000 2.142 534 I HA -0.281 3.886 4.170 -0.006 0.000 0.240 534 I C 2.872 178.955 176.117 -0.056 0.000 1.078 534 I CA 1.210 62.462 61.300 -0.080 0.000 1.343 534 I CB -0.261 37.663 38.000 -0.128 0.000 1.046 534 I HN 0.019 nan 8.210 nan 0.000 0.405 535 R N 0.641 121.118 120.500 -0.038 0.000 2.091 535 R HA -0.253 4.084 4.340 -0.006 0.000 0.238 535 R C 2.443 178.743 176.300 0.000 0.000 1.136 535 R CA 1.873 57.992 56.100 0.033 0.000 0.959 535 R CB -0.507 29.791 30.300 -0.004 0.000 0.856 535 R HN 0.252 nan 8.270 nan 0.000 0.437 536 F N 1.524 121.303 119.950 -0.286 0.000 2.043 536 F HA -0.258 4.265 4.527 -0.007 0.000 0.297 536 F C 2.105 177.813 175.800 -0.153 0.000 1.118 536 F CA 2.001 59.814 58.000 -0.312 0.000 1.202 536 F CB -0.329 38.330 39.000 -0.568 0.000 0.965 536 F HN -0.046 nan 8.300 nan 0.000 0.482 537 R N -0.437 119.836 120.500 -0.379 0.000 2.092 537 R HA -0.217 4.119 4.340 -0.006 0.000 0.231 537 R C 2.405 178.547 176.300 -0.264 0.000 1.119 537 R CA 1.559 57.396 56.100 -0.439 0.000 0.970 537 R CB -1.140 29.030 30.300 -0.217 0.000 0.864 537 R HN 0.678 nan 8.270 nan 0.000 0.440 538 W N 1.648 122.753 121.300 -0.324 0.000 2.381 538 W HA -0.143 4.514 4.660 -0.006 0.000 0.301 538 W C 1.285 177.698 176.519 -0.178 0.000 1.205 538 W CA 1.014 58.213 57.345 -0.244 0.000 1.285 538 W CB -0.146 29.186 29.460 -0.213 0.000 1.133 538 W HN 0.057 nan 8.180 nan 0.000 0.521 539 L N 0.738 121.743 121.223 -0.363 0.000 2.093 539 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 539 L C 2.926 179.534 176.870 -0.437 0.000 1.085 539 L CA 1.251 55.805 54.840 -0.476 0.000 0.755 539 L CB -0.822 41.074 42.059 -0.273 0.000 0.904 539 L HN -0.074 nan 8.230 nan 0.000 0.435 540 R N -0.106 120.133 120.500 -0.435 0.000 2.080 540 R HA -0.219 4.117 4.340 -0.006 0.000 0.236 540 R C 2.243 178.333 176.300 -0.351 0.000 1.137 540 R CA 1.545 57.401 56.100 -0.406 0.000 0.943 540 R CB -0.737 29.239 30.300 -0.541 0.000 0.846 540 R HN 0.187 nan 8.270 nan 0.000 0.431 541 L N 0.852 121.866 121.223 -0.349 0.000 2.081 541 L HA -0.225 4.112 4.340 -0.006 0.000 0.212 541 L C 2.178 178.848 176.870 -0.333 0.000 1.080 541 L CA 1.713 56.377 54.840 -0.293 0.000 0.754 541 L CB -0.457 41.475 42.059 -0.212 0.000 0.893 541 L HN 0.212 nan 8.230 nan 0.000 0.433 542 C N -0.627 118.389 119.300 -0.473 0.000 2.453 542 C HA -0.093 4.363 4.460 -0.006 0.000 0.277 542 C C 2.661 177.480 174.990 -0.286 0.000 1.262 542 C CA 0.432 59.214 59.018 -0.393 0.000 1.718 542 C CB -0.878 26.516 27.740 -0.577 0.000 2.031 542 C HN 0.566 nan 8.230 nan 0.000 0.480 543 I N 0.859 121.239 120.570 -0.317 0.000 2.252 543 I HA -0.162 4.004 4.170 -0.006 0.000 0.245 543 I C 2.524 178.382 176.117 -0.433 0.000 1.102 543 I CA 1.584 62.694 61.300 -0.317 0.000 1.385 543 I CB -1.614 36.281 38.000 -0.174 0.000 1.064 543 I HN 0.505 nan 8.210 nan 0.000 0.414 544 Q N 0.279 119.889 119.800 -0.317 0.000 2.167 544 Q HA -0.084 4.253 4.340 -0.006 0.000 0.202 544 Q C 1.799 177.621 176.000 -0.297 0.000 0.970 544 Q CA 1.389 57.026 55.803 -0.278 0.000 0.855 544 Q CB -0.046 28.567 28.738 -0.209 0.000 0.911 544 Q HN 0.386 nan 8.270 nan 0.000 0.438 545 S N 0.709 116.234 115.700 -0.292 0.000 2.671 545 S HA 0.051 4.518 4.470 -0.006 0.000 0.220 545 S C -0.250 174.170 174.600 -0.301 0.000 0.951 545 S CA -0.036 58.012 58.200 -0.253 0.000 0.932 545 S CB 0.268 63.349 63.200 -0.197 0.000 0.777 545 S HN 0.211 nan 8.310 nan 0.000 0.508 546 K N 0.013 120.079 120.400 -0.556 0.000 3.125 546 K HA -0.157 4.159 4.320 -0.006 0.000 0.268 546 K C -0.921 175.554 176.600 -0.208 0.000 1.078 546 K CA 0.532 56.330 56.287 -0.815 0.000 0.775 546 K CB -2.064 30.199 32.500 -0.395 0.000 1.253 546 K HN 0.568 nan 8.250 nan 0.000 0.486 547 W N 2.497 123.597 121.300 -0.334 0.000 2.342 547 W HA 0.239 4.895 4.660 -0.007 0.000 0.310 547 W C 1.113 177.648 176.519 0.026 0.000 1.128 547 W CA -1.069 56.205 57.345 -0.119 0.000 1.322 547 W CB 0.228 29.587 29.460 -0.169 0.000 1.251 547 W HN 0.174 nan 8.180 nan 0.000 0.439 548 E N 2.020 122.416 120.200 0.327 0.000 2.150 548 E HA -0.209 4.137 4.350 -0.006 0.000 0.193 548 E C 1.116 177.643 176.600 -0.122 0.000 0.985 548 E CA 1.273 57.780 56.400 0.179 0.000 0.814 548 E CB 0.320 30.123 29.700 0.173 0.000 0.752 548 E HN 0.399 nan 8.360 nan 0.000 0.466 549 D N 0.610 120.739 120.400 -0.451 0.000 2.221 549 D HA -0.140 4.497 4.640 -0.006 0.000 0.204 549 D C 1.634 177.575 176.300 -0.599 0.000 0.982 549 D CA 1.096 54.721 54.000 -0.625 0.000 0.857 549 D CB -0.115 40.068 40.800 -1.028 0.000 0.934 549 D HN 0.171 nan 8.370 nan 0.000 0.475 550 A N -0.050 122.386 122.820 -0.640 0.000 2.167 550 A HA 0.033 4.349 4.320 -0.006 0.000 0.214 550 A C 2.170 179.612 177.584 -0.237 0.000 1.151 550 A CA 0.067 51.837 52.037 -0.445 0.000 0.735 550 A CB -0.429 18.305 19.000 -0.443 0.000 0.802 550 A HN 0.171 nan 8.150 nan 0.000 0.467 551 I N 0.834 121.316 120.570 -0.147 0.000 2.127 551 I HA -0.173 3.994 4.170 -0.006 0.000 0.241 551 I C -0.317 175.736 176.117 -0.108 0.000 1.075 551 I CA 1.509 62.763 61.300 -0.076 0.000 1.334 551 I CB -1.135 36.846 38.000 -0.031 0.000 1.040 551 I HN 0.233 nan 8.210 nan 0.000 0.405 552 P HA -0.137 nan 4.420 nan 0.000 0.217 552 P C 1.985 179.221 177.300 -0.107 0.000 1.150 552 P CA 1.550 64.592 63.100 -0.098 0.000 0.832 552 P CB -0.068 31.581 31.700 -0.085 0.000 0.787 553 L N -0.528 120.618 121.223 -0.128 0.000 2.017 553 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 553 L C 2.771 179.567 176.870 -0.124 0.000 1.073 553 L CA 1.757 56.528 54.840 -0.115 0.000 0.745 553 L CB -1.398 40.586 42.059 -0.125 0.000 0.894 553 L HN -0.052 nan 8.230 nan 0.000 0.432 554 A N 0.262 122.989 122.820 -0.154 0.000 1.873 554 A HA -0.141 4.175 4.320 -0.006 0.000 0.215 554 A C 2.278 179.738 177.584 -0.207 0.000 1.186 554 A CA 1.320 53.256 52.037 -0.169 0.000 0.616 554 A CB -0.700 18.197 19.000 -0.172 0.000 0.823 554 A HN 0.324 nan 8.150 nan 0.000 0.442 555 L N -0.523 120.580 121.223 -0.200 0.000 2.042 555 L HA -0.232 4.104 4.340 -0.006 0.000 0.210 555 L C 2.645 179.394 176.870 -0.202 0.000 1.076 555 L CA 2.037 56.733 54.840 -0.240 0.000 0.749 555 L CB -0.413 41.555 42.059 -0.151 0.000 0.893 555 L HN 0.473 nan 8.230 nan 0.000 0.432 556 K N 0.219 120.541 120.400 -0.130 0.000 2.009 556 K HA -0.273 4.043 4.320 -0.006 0.000 0.210 556 K C 2.265 178.813 176.600 -0.087 0.000 1.049 556 K CA 2.042 58.277 56.287 -0.087 0.000 0.929 556 K CB -0.176 32.289 32.500 -0.058 0.000 0.714 556 K HN 0.143 nan 8.250 nan 0.000 0.440 557 M N 0.227 119.772 119.600 -0.091 0.000 2.117 557 M HA -0.167 4.309 4.480 -0.006 0.000 0.262 557 M C 1.995 178.254 176.300 -0.068 0.000 1.065 557 M CA 1.885 57.146 55.300 -0.066 0.000 1.114 557 M CB -0.127 32.435 32.600 -0.063 0.000 1.361 557 M HN 0.291 nan 8.290 nan 0.000 0.408 558 A N -0.383 122.340 122.820 -0.162 0.000 1.933 558 A HA -0.174 4.142 4.320 -0.006 0.000 0.218 558 A C 2.115 179.644 177.584 -0.092 0.000 1.175 558 A CA 2.271 54.175 52.037 -0.222 0.000 0.628 558 A CB -1.129 17.454 19.000 -0.696 0.000 0.814 558 A HN 0.713 nan 8.150 nan 0.000 0.444 559 T N -3.960 110.516 114.554 -0.129 0.000 3.023 559 T HA 0.167 4.513 4.350 -0.006 0.000 0.249 559 T C 1.480 176.177 174.700 -0.006 0.000 1.050 559 T CA 0.803 62.849 62.100 -0.090 0.000 1.088 559 T CB -0.001 68.650 68.868 -0.361 0.000 0.946 559 T HN 0.502 nan 8.240 nan 0.000 0.480 560 E N 1.135 121.334 120.200 -0.001 0.000 2.208 560 E HA 0.011 4.357 4.350 -0.006 0.000 0.193 560 E C 0.620 177.254 176.600 0.056 0.000 0.988 560 E CA 0.590 57.012 56.400 0.036 0.000 0.828 560 E CB 0.157 29.869 29.700 0.021 0.000 0.763 560 E HN 0.749 nan 8.360 nan 0.000 0.478 561 Q N -1.919 117.918 119.800 0.062 0.000 2.496 561 Q HA 0.548 4.884 4.340 -0.006 0.000 0.286 561 Q C 0.165 176.217 176.000 0.087 0.000 1.103 561 Q CA -0.801 55.052 55.803 0.084 0.000 0.813 561 Q CB 1.363 30.166 28.738 0.107 0.000 1.444 561 Q HN -0.050 nan 8.270 nan 0.000 0.443 562 G N -0.029 108.812 108.800 0.069 0.000 4.238 562 G HA2 0.119 4.076 3.960 -0.006 0.000 0.292 562 G HA3 0.119 4.076 3.960 -0.006 0.000 0.292 562 G C -0.572 174.279 174.900 -0.081 0.000 1.036 562 G CA -0.620 44.502 45.100 0.036 0.000 0.812 562 G HN 0.446 nan 8.290 nan 0.000 0.489 563 R N 0.990 121.430 120.500 -0.100 0.000 2.446 563 R HA 0.162 4.498 4.340 -0.006 0.000 0.325 563 R C 1.565 177.670 176.300 -0.324 0.000 0.997 563 R CA -0.192 55.738 56.100 -0.283 0.000 1.010 563 R CB 0.152 30.237 30.300 -0.358 0.000 0.946 563 R HN 0.213 nan 8.270 nan 0.000 0.422 564 M N 3.422 122.789 119.600 -0.388 0.000 2.202 564 M HA -0.243 4.233 4.480 -0.006 0.000 0.262 564 M C 2.029 178.179 176.300 -0.251 0.000 1.063 564 M CA 1.688 56.815 55.300 -0.288 0.000 1.097 564 M CB -0.248 32.136 32.600 -0.360 0.000 1.382 564 M HN 0.603 nan 8.290 nan 0.000 0.413 565 K N 0.331 120.495 120.400 -0.394 0.000 2.113 565 K HA -0.195 4.121 4.320 -0.006 0.000 0.208 565 K C 1.371 177.638 176.600 -0.554 0.000 1.047 565 K CA 1.628 57.623 56.287 -0.487 0.000 0.928 565 K CB 0.080 32.140 32.500 -0.734 0.000 0.716 565 K HN 0.189 nan 8.250 nan 0.000 0.446 566 F N -0.338 119.325 119.950 -0.479 0.000 2.419 566 F HA 0.095 4.619 4.527 -0.006 0.000 0.283 566 F C 2.498 178.237 175.800 -0.102 0.000 1.044 566 F CA 0.549 58.211 58.000 -0.563 0.000 1.376 566 F CB -0.979 37.779 39.000 -0.403 0.000 1.131 566 F HN -0.107 nan 8.300 nan 0.000 0.585 567 T N 0.866 115.495 114.554 0.124 0.000 2.746 567 T HA -0.154 4.193 4.350 -0.006 0.000 0.267 567 T C 2.142 176.980 174.700 0.231 0.000 1.039 567 T CA 1.513 63.712 62.100 0.165 0.000 1.142 567 T CB -0.186 68.775 68.868 0.156 0.000 0.866 567 T HN 0.128 nan 8.240 nan 0.000 0.444 568 R N 0.709 121.286 120.500 0.128 0.000 2.062 568 R HA -0.039 4.298 4.340 -0.006 0.000 0.231 568 R C -0.446 175.942 176.300 0.147 0.000 1.136 568 R CA 1.415 57.583 56.100 0.114 0.000 0.948 568 R CB -1.390 28.921 30.300 0.018 0.000 0.845 568 R HN 0.345 nan 8.270 nan 0.000 0.430 569 P HA -0.100 nan 4.420 nan 0.000 0.219 569 P C 1.156 178.553 177.300 0.162 0.000 1.150 569 P CA 1.085 64.296 63.100 0.186 0.000 0.814 569 P CB 0.012 31.911 31.700 0.333 0.000 0.787 570 L N -2.337 119.009 121.223 0.205 0.000 1.994 570 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 570 L C 2.342 179.194 176.870 -0.031 0.000 1.071 570 L CA 1.594 56.460 54.840 0.044 0.000 0.745 570 L CB -1.017 41.041 42.059 -0.001 0.000 0.892 570 L HN -0.090 nan 8.230 nan 0.000 0.431 571 F N 0.465 120.421 119.950 0.011 0.000 2.126 571 F HA -0.256 4.268 4.527 -0.006 0.000 0.299 571 F C 2.615 178.396 175.800 -0.032 0.000 1.096 571 F CA 1.499 59.482 58.000 -0.028 0.000 1.255 571 F CB -0.404 38.555 39.000 -0.069 0.000 0.997 571 F HN -0.048 nan 8.300 nan 0.000 0.479 572 K N -0.060 120.438 120.400 0.163 0.000 2.026 572 K HA -0.192 4.125 4.320 -0.006 0.000 0.208 572 K C 1.745 178.385 176.600 0.068 0.000 1.048 572 K CA 1.800 58.137 56.287 0.083 0.000 0.929 572 K CB -0.506 32.020 32.500 0.044 0.000 0.713 572 K HN 0.191 nan 8.250 nan 0.000 0.439 573 D N 1.097 121.522 120.400 0.041 0.000 2.104 573 D HA -0.143 4.494 4.640 -0.006 0.000 0.194 573 D C 2.004 178.348 176.300 0.074 0.000 0.994 573 D CA 0.976 54.986 54.000 0.017 0.000 0.830 573 D CB -0.309 40.461 40.800 -0.049 0.000 0.959 573 D HN 0.090 nan 8.370 nan 0.000 0.452 574 L N 0.439 121.700 121.223 0.063 0.000 2.079 574 L HA -0.168 4.168 4.340 -0.006 0.000 0.210 574 L C 2.444 179.388 176.870 0.123 0.000 1.081 574 L CA 1.166 56.061 54.840 0.091 0.000 0.752 574 L CB -0.351 41.707 42.059 -0.002 0.000 0.896 574 L HN -0.008 nan 8.230 nan 0.000 0.433 575 A N -0.185 122.707 122.820 0.120 0.000 1.898 575 A HA -0.093 4.223 4.320 -0.006 0.000 0.216 575 A C 2.489 180.243 177.584 0.283 0.000 1.181 575 A CA 1.518 53.649 52.037 0.157 0.000 0.620 575 A CB -0.638 18.426 19.000 0.106 0.000 0.819 575 A HN 0.377 nan 8.150 nan 0.000 0.442 576 A N -1.410 121.522 122.820 0.187 0.000 2.014 576 A HA 0.165 4.481 4.320 -0.006 0.000 0.218 576 A C 0.812 178.524 177.584 0.214 0.000 1.163 576 A CA 0.353 52.485 52.037 0.157 0.000 0.652 576 A CB -0.407 18.646 19.000 0.088 0.000 0.808 576 A HN 0.484 nan 8.150 nan 0.000 0.449 577 F N 2.476 122.451 119.950 0.041 0.000 2.471 577 F HA 0.264 4.787 4.527 -0.007 0.000 0.365 577 F C 1.033 176.867 175.800 0.057 0.000 1.095 577 F CA -1.674 56.341 58.000 0.025 0.000 1.174 577 F CB 0.523 39.522 39.000 -0.002 0.000 1.105 577 F HN 0.349 nan 8.300 nan 0.000 0.535 578 D N 4.038 124.466 120.400 0.047 0.000 2.144 578 D HA -0.218 4.419 4.640 -0.006 0.000 0.199 578 D C 1.329 177.459 176.300 -0.283 0.000 0.984 578 D CA 1.382 55.324 54.000 -0.098 0.000 0.834 578 D CB -0.177 40.602 40.800 -0.035 0.000 0.955 578 D HN 0.383 nan 8.370 nan 0.000 0.465 579 K N 0.246 120.223 120.400 -0.706 0.000 2.209 579 K HA -0.015 4.301 4.320 -0.006 0.000 0.204 579 K C 2.022 178.325 176.600 -0.494 0.000 1.048 579 K CA 1.297 57.188 56.287 -0.660 0.000 0.940 579 K CB -0.257 31.688 32.500 -0.924 0.000 0.729 579 K HN 0.460 nan 8.250 nan 0.000 0.451 580 S N -0.772 114.614 115.700 -0.523 0.000 2.539 580 S HA 0.030 4.496 4.470 -0.006 0.000 0.221 580 S C 1.628 176.190 174.600 -0.063 0.000 0.987 580 S CA -0.398 57.675 58.200 -0.211 0.000 0.929 580 S CB -0.177 62.955 63.200 -0.114 0.000 0.832 580 S HN 0.274 nan 8.310 nan 0.000 0.492 581 H N 2.720 121.723 119.070 -0.112 0.000 2.265 581 H HA -0.138 4.414 4.556 -0.007 0.000 0.295 581 H C 0.982 176.311 175.328 0.002 0.000 1.084 581 H CA 2.453 58.485 56.048 -0.027 0.000 1.261 581 H CB -0.352 29.394 29.762 -0.027 0.000 1.360 581 H HN 0.357 nan 8.280 nan 0.000 0.487 582 D N 0.416 120.849 120.400 0.055 0.000 2.117 582 D HA -0.160 4.476 4.640 -0.006 0.000 0.197 582 D C 2.344 178.628 176.300 -0.026 0.000 0.987 582 D CA 0.874 54.886 54.000 0.021 0.000 0.829 582 D CB -0.512 40.328 40.800 0.067 0.000 0.961 582 D HN 0.510 nan 8.370 nan 0.000 0.460 583 Q N 0.214 120.003 119.800 -0.018 0.000 2.084 583 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 583 Q C 2.074 178.095 176.000 0.034 0.000 0.978 583 Q CA 1.490 57.294 55.803 0.002 0.000 0.844 583 Q CB -0.037 28.692 28.738 -0.014 0.000 0.898 583 Q HN 0.223 nan 8.270 nan 0.000 0.426 584 A N -0.164 122.665 122.820 0.015 0.000 1.865 584 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 584 A C 2.213 179.900 177.584 0.171 0.000 1.191 584 A CA 1.781 53.890 52.037 0.119 0.000 0.623 584 A CB -1.004 18.037 19.000 0.070 0.000 0.826 584 A HN 0.302 nan 8.150 nan 0.000 0.444 585 V N 0.049 119.952 119.914 -0.018 0.000 2.255 585 V HA -0.309 3.807 4.120 -0.006 0.000 0.247 585 V C 2.680 178.827 176.094 0.089 0.000 1.051 585 V CA 2.371 64.675 62.300 0.008 0.000 1.018 585 V CB -0.869 30.891 31.823 -0.104 0.000 0.641 585 V HN 0.521 nan 8.190 nan 0.000 0.445 586 R N -0.260 120.275 120.500 0.058 0.000 2.096 586 R HA -0.182 4.155 4.340 -0.006 0.000 0.240 586 R C 2.396 178.764 176.300 0.113 0.000 1.139 586 R CA 2.158 58.297 56.100 0.064 0.000 0.952 586 R CB -0.901 29.427 30.300 0.046 0.000 0.854 586 R HN 0.567 nan 8.270 nan 0.000 0.436 587 T N 0.481 115.144 114.554 0.182 0.000 2.684 587 T HA -0.227 4.119 4.350 -0.006 0.000 0.267 587 T C 1.511 176.416 174.700 0.342 0.000 1.036 587 T CA 1.653 63.923 62.100 0.284 0.000 1.148 587 T CB -0.554 68.482 68.868 0.280 0.000 0.863 587 T HN 0.338 nan 8.240 nan 0.000 0.436 588 Y N 2.012 122.395 120.300 0.138 0.000 2.097 588 Y HA -0.227 4.320 4.550 -0.006 0.000 0.282 588 Y C 2.558 178.452 175.900 -0.009 0.000 1.152 588 Y CA 1.523 59.563 58.100 -0.100 0.000 1.136 588 Y CB -0.730 37.472 38.460 -0.429 0.000 0.975 588 Y HN 0.210 nan 8.280 nan 0.000 0.498 589 Q N -0.035 119.612 119.800 -0.255 0.000 2.152 589 Q HA -0.246 4.091 4.340 -0.006 0.000 0.206 589 Q C 2.168 178.045 176.000 -0.205 0.000 0.985 589 Q CA 2.162 57.782 55.803 -0.305 0.000 0.863 589 Q CB -0.161 28.510 28.738 -0.112 0.000 0.904 589 Q HN 0.648 nan 8.270 nan 0.000 0.422 590 E N -0.940 119.217 120.200 -0.073 0.000 2.106 590 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 590 E C 1.535 178.047 176.600 -0.146 0.000 0.984 590 E CA 0.965 57.317 56.400 -0.080 0.000 0.806 590 E CB 0.101 29.785 29.700 -0.027 0.000 0.750 590 E HN 0.453 nan 8.360 nan 0.000 0.458 591 H N -0.239 118.776 119.070 -0.093 0.000 2.525 591 H HA 0.100 4.652 4.556 -0.006 0.000 0.275 591 H C 1.662 176.925 175.328 -0.107 0.000 0.984 591 H CA 0.661 56.682 56.048 -0.045 0.000 1.264 591 H CB 0.240 30.040 29.762 0.064 0.000 1.432 591 H HN -0.055 nan 8.280 nan 0.000 0.549 592 K N 0.863 121.149 120.400 -0.190 0.000 2.127 592 K HA -0.272 4.044 4.320 -0.006 0.000 0.212 592 K C 2.065 178.592 176.600 -0.122 0.000 1.050 592 K CA 1.638 57.737 56.287 -0.313 0.000 0.929 592 K CB -0.161 31.955 32.500 -0.641 0.000 0.715 592 K HN 0.331 nan 8.250 nan 0.000 0.457 593 A N -0.006 122.753 122.820 -0.102 0.000 2.016 593 A HA -0.045 4.271 4.320 -0.006 0.000 0.217 593 A C 1.802 179.375 177.584 -0.018 0.000 1.162 593 A CA 1.435 53.436 52.037 -0.060 0.000 0.662 593 A CB -0.153 18.808 19.000 -0.066 0.000 0.812 593 A HN 0.479 nan 8.150 nan 0.000 0.450 594 S N -1.396 114.304 115.700 0.001 0.000 2.557 594 S HA 0.440 4.906 4.470 -0.006 0.000 0.223 594 S C 0.558 175.209 174.600 0.086 0.000 0.969 594 S CA -0.387 57.837 58.200 0.041 0.000 0.927 594 S CB -0.360 62.859 63.200 0.032 0.000 0.806 594 S HN 0.418 nan 8.310 nan 0.000 0.489 595 M N 1.788 121.439 119.600 0.084 0.000 2.267 595 M HA 0.275 4.751 4.480 -0.006 0.000 0.303 595 M C 0.682 177.044 176.300 0.103 0.000 1.164 595 M CA -0.571 54.803 55.300 0.125 0.000 1.060 595 M CB 0.375 33.056 32.600 0.135 0.000 1.455 595 M HN 0.267 nan 8.290 nan 0.000 0.483 596 H N 3.284 122.383 119.070 0.050 0.000 2.964 596 H HA 0.035 4.587 4.556 -0.007 0.000 0.328 596 H C -1.792 173.522 175.328 -0.023 0.000 1.030 596 H CA -0.683 55.369 56.048 0.006 0.000 1.445 596 H CB 0.888 30.658 29.762 0.014 0.000 1.449 596 H HN 0.338 nan 8.280 nan 0.000 0.581 597 P HA -0.156 nan 4.420 nan 0.000 0.218 597 P C 1.529 178.800 177.300 -0.047 0.000 1.148 597 P CA 0.725 63.728 63.100 -0.163 0.000 0.822 597 P CB 0.440 31.995 31.700 -0.241 0.000 0.784 598 V N 0.228 120.166 119.914 0.041 0.000 2.346 598 V HA -0.152 3.964 4.120 -0.006 0.000 0.244 598 V C 2.658 178.775 176.094 0.039 0.000 1.037 598 V CA 2.417 64.752 62.300 0.059 0.000 1.029 598 V CB -1.912 29.931 31.823 0.033 0.000 0.663 598 V HN 0.138 nan 8.190 nan 0.000 0.454 599 T N 0.878 115.476 114.554 0.073 0.000 2.665 599 T HA -0.255 4.091 4.350 -0.006 0.000 0.268 599 T C 2.096 176.809 174.700 0.022 0.000 1.035 599 T CA 1.909 64.002 62.100 -0.011 0.000 1.151 599 T CB -0.551 68.314 68.868 -0.005 0.000 0.862 599 T HN 0.564 nan 8.240 nan 0.000 0.438 600 A N 2.137 125.009 122.820 0.087 0.000 1.892 600 A HA -0.158 4.159 4.320 -0.006 0.000 0.218 600 A C 2.317 179.976 177.584 0.124 0.000 1.188 600 A CA 2.078 54.214 52.037 0.165 0.000 0.631 600 A CB -0.773 18.297 19.000 0.117 0.000 0.822 600 A HN 0.423 nan 8.150 nan 0.000 0.447 601 M N -0.287 119.348 119.600 0.058 0.000 2.086 601 M HA -0.084 4.392 4.480 -0.006 0.000 0.261 601 M C 2.048 178.340 176.300 -0.013 0.000 1.067 601 M CA 1.839 57.161 55.300 0.037 0.000 1.116 601 M CB -0.899 31.721 32.600 0.033 0.000 1.348 601 M HN 0.415 nan 8.290 nan 0.000 0.407 602 L N -0.520 120.680 121.223 -0.038 0.000 2.093 602 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 602 L C 2.411 179.197 176.870 -0.140 0.000 1.085 602 L CA 0.626 55.427 54.840 -0.066 0.000 0.755 602 L CB -0.661 41.364 42.059 -0.057 0.000 0.904 602 L HN 0.104 nan 8.230 nan 0.000 0.435 603 V N 0.008 119.785 119.914 -0.229 0.000 2.358 603 V HA -0.163 3.953 4.120 -0.006 0.000 0.246 603 V C 2.652 178.340 176.094 -0.677 0.000 1.047 603 V CA 1.830 63.853 62.300 -0.462 0.000 1.035 603 V CB -1.252 30.190 31.823 -0.636 0.000 0.658 603 V HN 0.553 nan 8.190 nan 0.000 0.452 604 G N 0.081 108.498 108.800 -0.639 0.000 2.513 604 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.219 604 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.219 604 G C 1.667 176.458 174.900 -0.181 0.000 1.160 604 G CA 1.236 46.124 45.100 -0.354 0.000 0.767 604 G HN 0.476 nan 8.290 nan 0.000 0.571 605 K N 0.067 120.397 120.400 -0.117 0.000 2.057 605 K HA -0.063 4.254 4.320 -0.006 0.000 0.207 605 K C 2.200 178.759 176.600 -0.068 0.000 1.049 605 K CA 1.239 57.492 56.287 -0.057 0.000 0.931 605 K CB -0.114 32.374 32.500 -0.019 0.000 0.714 605 K HN 0.157 nan 8.250 nan 0.000 0.440 606 D N 0.629 120.963 120.400 -0.111 0.000 2.144 606 D HA -0.123 4.513 4.640 -0.006 0.000 0.199 606 D C 1.473 177.722 176.300 -0.085 0.000 0.984 606 D CA 1.008 54.955 54.000 -0.088 0.000 0.834 606 D CB 0.055 40.794 40.800 -0.102 0.000 0.955 606 D HN 0.014 nan 8.370 nan 0.000 0.465 607 L N 0.233 121.362 121.223 -0.157 0.000 2.558 607 L HA 0.126 4.462 4.340 -0.006 0.000 0.225 607 L C 0.752 177.598 176.870 -0.039 0.000 1.128 607 L CA 0.394 55.163 54.840 -0.118 0.000 0.868 607 L CB -0.424 41.490 42.059 -0.241 0.000 1.006 607 L HN -0.025 nan 8.230 nan 0.000 0.454 608 K N -0.628 119.752 120.400 -0.033 0.000 3.117 608 K HA -0.159 4.157 4.320 -0.006 0.000 0.269 608 K C 0.059 176.673 176.600 0.023 0.000 1.098 608 K CA 0.763 57.054 56.287 0.007 0.000 0.785 608 K CB -1.825 30.694 32.500 0.032 0.000 1.242 608 K HN 0.317 nan 8.250 nan 0.000 0.491 609 V N 0.000 119.924 119.914 0.017 0.000 2.409 609 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 609 V CA 0.000 62.340 62.300 0.067 0.000 1.235 609 V CB 0.000 31.896 31.823 0.121 0.000 1.184 609 V HN 0.000 nan 8.190 nan 0.000 0.556