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 2eq6_1_A DATA FIRST_RESID 7 DATA SEQUENCE MKTYDLIVIG TGPGGYHAAI RAAQLGLKVL AVEAGEVGGV cLNVGcIPTK DATA SEQUENCE ALLHAAETLH HLKVAEGFGL KAXKPELDLK KLGGWRDQVV KKLTGGVGTL DATA SEQUENCE LKGNGVELLR GFARLVGPKE VEVXXXXGGE RYGAKSLILA TGSEPLELKG DATA SEQUENCE FPFGEDVWDS TRALKVEGLP KRLLVIGGGA VGLELGQVYR RLGAEVTLIE DATA SEQUENCE YMPEILPQGD PETAALLRRA LEKEGIRVRT KTKAVGYEKK KDGLHVRLEE DATA SEQUENCE GGEGEEVVVD KVLVAVGRKP RTEGLGLEKA GVKVDERGFI RVNARMETSV DATA SEQUENCE PGVYAIGDAA RPPLLAHKAM REGLIAAENA AGKDSAFDYX QVPSVVYTSP DATA SEQUENCE EWAGVGLTEE EAKRAGYKVK VGKFPLAASG RALTLGGAEG MVKVVGDEET DATA SEQUENCE DLLLGVFIVG PQAGELIAEA ALALEMGATL TDLALTVHPH PTLSESLMEA DATA SEQUENCE AEAFHKQAIH ILN 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.238 176.300 -0.104 0.000 1.140 7 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 7 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 8 K N 2.902 123.216 120.400 -0.144 0.000 2.276 8 K HA 0.546 4.857 4.320 -0.016 0.000 0.283 8 K C -0.621 176.029 176.600 0.084 0.000 1.044 8 K CA -0.278 55.991 56.287 -0.030 0.000 0.944 8 K CB 1.439 34.004 32.500 0.109 0.000 1.012 8 K HN 0.559 nan 8.250 nan 0.000 0.472 9 T N 2.135 116.641 114.554 -0.079 0.000 2.885 9 T HA 0.518 4.858 4.350 -0.016 0.000 0.285 9 T C -1.080 173.468 174.700 -0.253 0.000 1.019 9 T CA -0.576 61.517 62.100 -0.010 0.000 1.010 9 T CB 0.484 69.340 68.868 -0.021 0.000 1.022 9 T HN 0.322 nan 8.240 nan 0.000 0.466 10 Y N -0.287 120.052 120.300 0.064 0.000 2.677 10 Y HA 0.356 4.896 4.550 -0.016 0.000 0.334 10 Y C 0.981 176.906 175.900 0.043 0.000 1.154 10 Y CA -1.222 56.909 58.100 0.052 0.000 1.070 10 Y CB 1.007 39.500 38.460 0.055 0.000 1.294 10 Y HN 0.483 nan 8.280 nan 0.000 0.475 11 D N 0.212 120.734 120.400 0.204 0.000 2.162 11 D HA 0.050 4.680 4.640 -0.016 0.000 0.203 11 D C -0.368 176.007 176.300 0.124 0.000 0.967 11 D CA 1.371 55.445 54.000 0.124 0.000 0.840 11 D CB 0.474 41.327 40.800 0.090 0.000 0.972 11 D HN 0.249 nan 8.370 nan 0.000 0.482 12 L N 0.036 121.340 121.223 0.136 0.000 2.472 12 L HA 0.436 4.767 4.340 -0.016 0.000 0.260 12 L C -1.821 175.065 176.870 0.026 0.000 0.963 12 L CA -0.552 54.335 54.840 0.080 0.000 0.829 12 L CB 2.339 44.424 42.059 0.043 0.000 1.348 12 L HN -0.241 nan 8.230 nan 0.000 0.408 13 I N 4.971 125.541 120.570 -0.000 0.000 2.436 13 I HA 0.527 4.687 4.170 -0.016 0.000 0.289 13 I C -0.939 175.140 176.117 -0.063 0.000 1.010 13 I CA -0.926 60.322 61.300 -0.086 0.000 1.098 13 I CB 2.040 39.997 38.000 -0.072 0.000 1.266 13 I HN 0.296 nan 8.210 nan 0.000 0.434 14 V N 7.449 127.307 119.914 -0.094 0.000 2.417 14 V HA 0.427 4.537 4.120 -0.016 0.000 0.291 14 V C 0.067 176.105 176.094 -0.094 0.000 1.024 14 V CA -0.481 61.779 62.300 -0.066 0.000 0.861 14 V CB 1.865 33.659 31.823 -0.048 0.000 0.985 14 V HN 0.471 nan 8.190 nan 0.000 0.436 15 I N 4.808 125.327 120.570 -0.085 0.000 2.307 15 I HA 0.704 4.864 4.170 -0.016 0.000 0.289 15 I C 0.699 176.759 176.117 -0.095 0.000 1.021 15 I CA 0.040 61.269 61.300 -0.119 0.000 1.224 15 I CB 1.099 39.015 38.000 -0.140 0.000 1.376 15 I HN 0.878 nan 8.210 nan 0.000 0.470 16 G N 3.424 112.170 108.800 -0.090 0.000 2.906 16 G HA2 -0.095 3.855 3.960 -0.016 0.000 0.686 16 G HA3 -0.095 3.855 3.960 -0.016 0.000 0.686 16 G C -0.118 174.778 174.900 -0.007 0.000 1.170 16 G CA -0.343 44.726 45.100 -0.051 0.000 0.775 16 G HN 0.709 nan 8.290 nan 0.000 0.630 17 T N -0.019 114.551 114.554 0.027 0.000 3.308 17 T HA 0.641 4.981 4.350 -0.016 0.000 0.270 17 T C 1.225 176.045 174.700 0.200 0.000 0.992 17 T CA 0.886 63.048 62.100 0.103 0.000 0.931 17 T CB 0.628 69.536 68.868 0.067 0.000 1.142 17 T HN 1.725 nan 8.240 nan 0.000 0.525 18 G N 2.029 110.904 108.800 0.124 0.000 2.535 18 G HA2 0.466 4.417 3.960 -0.016 0.000 0.282 18 G HA3 0.466 4.417 3.960 -0.016 0.000 0.282 18 G C -1.506 173.439 174.900 0.075 0.000 1.350 18 G CA -1.657 43.522 45.100 0.131 0.000 1.039 18 G HN 0.034 nan 8.290 nan 0.000 0.509 19 P HA -0.180 nan 4.420 nan 0.000 0.217 19 P C 2.011 179.014 177.300 -0.495 0.000 1.158 19 P CA 2.234 65.096 63.100 -0.398 0.000 0.887 19 P CB -0.023 31.550 31.700 -0.211 0.000 0.792 20 G N -0.910 107.740 108.800 -0.251 0.000 2.414 20 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.215 20 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.215 20 G C 1.831 176.665 174.900 -0.110 0.000 1.188 20 G CA 0.946 45.939 45.100 -0.178 0.000 0.783 20 G HN 0.373 nan 8.290 nan 0.000 0.537 21 G N 0.600 109.364 108.800 -0.061 0.000 2.446 21 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.217 21 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.217 21 G C 1.735 176.667 174.900 0.054 0.000 1.168 21 G CA 1.436 46.535 45.100 -0.002 0.000 0.771 21 G HN 0.670 nan 8.290 nan 0.000 0.551 22 Y N -0.330 120.000 120.300 0.049 0.000 2.439 22 Y HA 0.152 4.691 4.550 -0.019 0.000 0.292 22 Y C 2.378 178.293 175.900 0.025 0.000 1.130 22 Y CA 1.154 59.270 58.100 0.027 0.000 1.254 22 Y CB -0.733 37.737 38.460 0.017 0.000 1.000 22 Y HN 0.270 nan 8.280 nan 0.000 0.554 23 H N 0.592 119.509 119.070 -0.254 0.000 2.363 23 H HA 0.106 4.652 4.556 -0.018 0.000 0.301 23 H C 2.352 177.643 175.328 -0.062 0.000 1.074 23 H CA 1.557 57.511 56.048 -0.157 0.000 1.354 23 H CB -0.333 29.277 29.762 -0.252 0.000 1.397 23 H HN 0.482 nan 8.280 nan 0.000 0.516 24 A N 0.629 123.475 122.820 0.043 0.000 1.877 24 A HA -0.094 4.216 4.320 -0.016 0.000 0.216 24 A C 2.524 180.106 177.584 -0.003 0.000 1.186 24 A CA 1.641 53.679 52.037 0.002 0.000 0.620 24 A CB -1.096 17.892 19.000 -0.020 0.000 0.822 24 A HN 0.464 nan 8.150 nan 0.000 0.443 25 A N -0.070 122.759 122.820 0.015 0.000 1.877 25 A HA -0.093 4.218 4.320 -0.016 0.000 0.216 25 A C 2.148 179.737 177.584 0.008 0.000 1.186 25 A CA 1.604 53.646 52.037 0.010 0.000 0.620 25 A CB -0.604 18.409 19.000 0.022 0.000 0.822 25 A HN 0.496 nan 8.150 nan 0.000 0.443 26 I N -1.260 119.319 120.570 0.015 0.000 2.202 26 I HA -0.202 3.958 4.170 -0.016 0.000 0.242 26 I C 2.673 178.778 176.117 -0.019 0.000 1.091 26 I CA 1.569 62.865 61.300 -0.006 0.000 1.368 26 I CB -0.241 37.748 38.000 -0.018 0.000 1.058 26 I HN 0.269 nan 8.210 nan 0.000 0.410 27 R N 1.796 122.281 120.500 -0.023 0.000 2.096 27 R HA -0.100 4.230 4.340 -0.016 0.000 0.235 27 R C 2.131 178.421 176.300 -0.017 0.000 1.127 27 R CA 1.852 57.940 56.100 -0.021 0.000 0.968 27 R CB -0.767 29.525 30.300 -0.014 0.000 0.861 27 R HN 0.344 nan 8.270 nan 0.000 0.440 28 A N 0.127 122.936 122.820 -0.018 0.000 1.933 28 A HA 0.003 4.313 4.320 -0.016 0.000 0.218 28 A C 2.356 179.939 177.584 -0.002 0.000 1.175 28 A CA 1.702 53.730 52.037 -0.015 0.000 0.628 28 A CB -0.972 18.017 19.000 -0.018 0.000 0.814 28 A HN 0.466 nan 8.150 nan 0.000 0.444 29 A N -0.576 122.244 122.820 0.000 0.000 1.898 29 A HA -0.191 4.119 4.320 -0.016 0.000 0.216 29 A C 2.084 179.669 177.584 0.002 0.000 1.181 29 A CA 1.558 53.598 52.037 0.006 0.000 0.620 29 A CB -0.566 18.437 19.000 0.005 0.000 0.819 29 A HN 0.648 nan 8.150 nan 0.000 0.442 30 Q N -0.477 119.320 119.800 -0.005 0.000 2.170 30 Q HA -0.020 4.311 4.340 -0.016 0.000 0.203 30 Q C 1.379 177.377 176.000 -0.004 0.000 0.976 30 Q CA 1.037 56.836 55.803 -0.007 0.000 0.858 30 Q CB -0.273 28.457 28.738 -0.012 0.000 0.907 30 Q HN 0.645 nan 8.270 nan 0.000 0.433 31 L N -0.612 120.609 121.223 -0.003 0.000 2.612 31 L HA 0.161 4.492 4.340 -0.016 0.000 0.230 31 L C 0.952 177.824 176.870 0.005 0.000 1.140 31 L CA 0.320 55.159 54.840 -0.001 0.000 0.896 31 L CB -0.037 42.019 42.059 -0.004 0.000 1.065 31 L HN 0.409 nan 8.230 nan 0.000 0.447 32 G N 0.094 108.898 108.800 0.007 0.000 2.157 32 G HA2 -0.246 3.704 3.960 -0.016 0.000 0.248 32 G HA3 -0.246 3.704 3.960 -0.016 0.000 0.248 32 G C 0.157 175.069 174.900 0.019 0.000 0.979 32 G CA -0.314 44.793 45.100 0.012 0.000 0.650 32 G HN 0.210 nan 8.290 nan 0.000 0.529 33 L N 0.167 121.403 121.223 0.022 0.000 2.399 33 L HA 0.457 4.788 4.340 -0.016 0.000 0.266 33 L C 0.932 177.833 176.870 0.053 0.000 1.114 33 L CA -0.705 54.156 54.840 0.036 0.000 0.804 33 L CB 1.279 43.358 42.059 0.033 0.000 1.146 33 L HN 0.127 nan 8.230 nan 0.000 0.451 34 K N 2.257 122.704 120.400 0.078 0.000 2.267 34 K HA 0.420 4.731 4.320 -0.016 0.000 0.282 34 K C -1.262 175.451 176.600 0.188 0.000 1.078 34 K CA -0.411 55.950 56.287 0.124 0.000 0.903 34 K CB 0.807 33.372 32.500 0.108 0.000 1.111 34 K HN 0.340 nan 8.250 nan 0.000 0.475 35 V N 5.364 125.366 119.914 0.146 0.000 2.581 35 V HA 0.425 4.535 4.120 -0.016 0.000 0.303 35 V C -0.713 175.355 176.094 -0.044 0.000 1.041 35 V CA -1.111 61.227 62.300 0.065 0.000 0.907 35 V CB 1.497 33.327 31.823 0.013 0.000 0.994 35 V HN 0.668 nan 8.190 nan 0.000 0.442 36 L N 3.949 125.003 121.223 -0.283 0.000 2.349 36 L HA 0.909 5.240 4.340 -0.016 0.000 0.278 36 L C -0.065 176.617 176.870 -0.313 0.000 0.996 36 L CA -0.232 54.293 54.840 -0.525 0.000 0.825 36 L CB 1.319 42.642 42.059 -1.228 0.000 1.243 36 L HN 0.781 nan 8.230 nan 0.000 0.412 37 A N 5.108 127.793 122.820 -0.225 0.000 2.318 37 A HA 0.794 5.104 4.320 -0.016 0.000 0.324 37 A C -1.159 176.316 177.584 -0.182 0.000 1.170 37 A CA -0.545 51.397 52.037 -0.158 0.000 0.810 37 A CB 1.284 20.233 19.000 -0.085 0.000 1.198 37 A HN 0.527 nan 8.150 nan 0.000 0.484 38 V N 1.980 121.785 119.914 -0.182 0.000 2.459 38 V HA 0.632 4.742 4.120 -0.016 0.000 0.295 38 V C -0.363 175.651 176.094 -0.133 0.000 1.029 38 V CA -0.471 61.716 62.300 -0.188 0.000 0.874 38 V CB 1.491 33.171 31.823 -0.238 0.000 0.985 38 V HN 0.980 nan 8.190 nan 0.000 0.438 39 E N 3.122 123.260 120.200 -0.103 0.000 2.260 39 E HA 0.693 5.034 4.350 -0.016 0.000 0.266 39 E C 0.205 176.784 176.600 -0.036 0.000 0.887 39 E CA -0.082 56.279 56.400 -0.064 0.000 0.777 39 E CB 1.858 31.533 29.700 -0.041 0.000 1.205 39 E HN 0.634 nan 8.360 nan 0.000 0.414 40 A N 3.188 126.002 122.820 -0.011 0.000 2.072 40 A HA 0.395 4.705 4.320 -0.016 0.000 0.216 40 A C 1.107 178.729 177.584 0.063 0.000 1.156 40 A CA 1.260 53.339 52.037 0.070 0.000 0.701 40 A CB -0.057 19.069 19.000 0.211 0.000 0.816 40 A HN 0.602 nan 8.150 nan 0.000 0.458 41 G N -1.063 107.758 108.800 0.034 0.000 3.392 41 G HA2 0.465 4.415 3.960 -0.016 0.000 0.185 41 G HA3 0.465 4.415 3.960 -0.016 0.000 0.185 41 G C -0.857 174.044 174.900 0.002 0.000 1.206 41 G CA -0.347 44.765 45.100 0.021 0.000 0.776 41 G HN 0.083 nan 8.290 nan 0.000 0.697 42 E N 0.577 120.774 120.200 -0.005 0.000 2.283 42 E HA 0.385 4.725 4.350 -0.016 0.000 0.278 42 E C -0.017 176.575 176.600 -0.014 0.000 1.027 42 E CA -0.386 56.005 56.400 -0.015 0.000 0.843 42 E CB 2.084 31.771 29.700 -0.022 0.000 1.062 42 E HN 0.084 nan 8.360 nan 0.000 0.401 43 V N 1.940 121.839 119.914 -0.025 0.000 2.763 43 V HA 0.240 4.350 4.120 -0.016 0.000 0.306 43 V C 1.510 177.590 176.094 -0.023 0.000 1.059 43 V CA 1.726 64.009 62.300 -0.028 0.000 1.138 43 V CB 0.686 32.475 31.823 -0.056 0.000 0.940 43 V HN 1.034 nan 8.190 nan 0.000 0.489 44 G N 2.574 111.386 108.800 0.019 0.000 2.218 44 G HA2 0.116 4.066 3.960 -0.016 0.000 0.216 44 G HA3 0.116 4.066 3.960 -0.016 0.000 0.216 44 G C 0.930 175.897 174.900 0.111 0.000 0.994 44 G CA 0.163 45.300 45.100 0.061 0.000 0.637 44 G HN 2.281 nan 8.290 nan 0.000 0.505 45 G N -1.306 107.534 108.800 0.065 0.000 2.645 45 G HA2 -0.023 3.927 3.960 -0.016 0.000 0.246 45 G HA3 -0.023 3.927 3.960 -0.016 0.000 0.246 45 G C 1.083 175.998 174.900 0.026 0.000 1.322 45 G CA 0.992 46.120 45.100 0.047 0.000 0.898 45 G HN 1.289 nan 8.290 nan 0.000 0.573 46 V N -0.034 119.890 119.914 0.017 0.000 2.295 46 V HA -0.238 3.872 4.120 -0.016 0.000 0.246 46 V C 3.168 179.263 176.094 0.001 0.000 1.049 46 V CA 2.920 65.222 62.300 0.003 0.000 1.024 46 V CB -1.075 30.749 31.823 0.001 0.000 0.648 46 V HN 1.133 nan 8.190 nan 0.000 0.447 47 c N -0.068 118.540 118.600 0.014 0.000 2.398 47 c HA -0.197 4.364 4.570 -0.016 0.000 0.276 47 c C 2.537 176.628 174.090 0.001 0.000 1.222 47 c CA 1.540 57.876 56.329 0.010 0.000 1.746 47 c CB -1.075 41.452 42.510 0.029 0.000 2.039 47 c HN 0.535 nan 8.230 nan 0.000 0.470 48 L N 1.040 122.274 121.223 0.019 0.000 2.209 48 L HA 0.049 4.380 4.340 -0.016 0.000 0.207 48 L C 2.406 179.252 176.870 -0.039 0.000 1.094 48 L CA 1.569 56.405 54.840 -0.007 0.000 0.790 48 L CB -0.783 41.283 42.059 0.012 0.000 0.932 48 L HN 0.433 nan 8.230 nan 0.000 0.447 49 N N -0.699 117.983 118.700 -0.031 0.000 2.349 49 N HA 0.041 4.771 4.740 -0.016 0.000 0.180 49 N C 1.143 176.622 175.510 -0.053 0.000 1.024 49 N CA 1.594 54.617 53.050 -0.045 0.000 0.869 49 N CB 0.799 39.265 38.487 -0.034 0.000 1.022 49 N HN 0.296 nan 8.380 nan 0.000 0.433 50 V N -3.357 116.532 119.914 -0.043 0.000 3.261 50 V HA 0.616 4.726 4.120 -0.016 0.000 0.330 50 V C 0.630 176.703 176.094 -0.035 0.000 1.461 50 V CA -0.099 62.173 62.300 -0.046 0.000 1.127 50 V CB 0.550 32.344 31.823 -0.048 0.000 1.044 50 V HN 0.125 nan 8.190 nan 0.000 0.499 51 G N -0.192 108.588 108.800 -0.033 0.000 3.054 51 G HA2 0.174 4.124 3.960 -0.016 0.000 0.201 51 G HA3 0.174 4.124 3.960 -0.016 0.000 0.201 51 G C 1.043 175.917 174.900 -0.043 0.000 1.694 51 G CA 0.737 45.822 45.100 -0.025 0.000 0.742 51 G HN 0.241 nan 8.290 nan 0.000 0.790 52 c N 0.979 119.551 118.600 -0.047 0.000 2.318 52 c HA -0.137 4.424 4.570 -0.016 0.000 0.272 52 c C 2.803 176.813 174.090 -0.133 0.000 1.156 52 c CA 0.765 57.036 56.329 -0.096 0.000 1.783 52 c CB -1.243 41.224 42.510 -0.071 0.000 2.023 52 c HN 0.415 nan 8.230 nan 0.000 0.437 53 I N 2.187 122.695 120.570 -0.105 0.000 2.099 53 I HA -0.118 4.042 4.170 -0.016 0.000 0.239 53 I C 0.158 176.187 176.117 -0.147 0.000 1.066 53 I CA 1.905 63.129 61.300 -0.127 0.000 1.324 53 I CB -2.876 35.058 38.000 -0.111 0.000 1.037 53 I HN 0.276 nan 8.210 nan 0.000 0.401 54 P HA -0.111 nan 4.420 nan 0.000 0.218 54 P C 1.620 178.868 177.300 -0.086 0.000 1.149 54 P CA 1.627 64.647 63.100 -0.133 0.000 0.817 54 P CB -0.231 31.406 31.700 -0.104 0.000 0.785 55 T N 0.235 114.751 114.554 -0.064 0.000 2.737 55 T HA -0.090 4.250 4.350 -0.016 0.000 0.265 55 T C 1.873 176.558 174.700 -0.027 0.000 1.038 55 T CA 1.549 63.634 62.100 -0.026 0.000 1.144 55 T CB -0.409 68.449 68.868 -0.017 0.000 0.866 55 T HN 0.081 nan 8.240 nan 0.000 0.434 56 K N 1.406 121.749 120.400 -0.096 0.000 2.097 56 K HA 0.137 4.447 4.320 -0.016 0.000 0.206 56 K C 2.347 178.975 176.600 0.047 0.000 1.049 56 K CA 1.065 57.303 56.287 -0.082 0.000 0.933 56 K CB -0.601 31.769 32.500 -0.216 0.000 0.717 56 K HN 0.310 nan 8.250 nan 0.000 0.442 57 A N 0.568 123.382 122.820 -0.010 0.000 1.877 57 A HA -0.142 4.169 4.320 -0.016 0.000 0.216 57 A C 2.098 179.850 177.584 0.280 0.000 1.186 57 A CA 1.393 53.459 52.037 0.049 0.000 0.620 57 A CB -0.686 18.067 19.000 -0.411 0.000 0.822 57 A HN 0.211 nan 8.150 nan 0.000 0.443 58 L N -0.797 120.510 121.223 0.139 0.000 2.046 58 L HA -0.166 4.164 4.340 -0.016 0.000 0.208 58 L C 2.560 179.517 176.870 0.145 0.000 1.077 58 L CA 0.989 55.917 54.840 0.147 0.000 0.747 58 L CB -0.562 41.535 42.059 0.064 0.000 0.896 58 L HN 0.358 nan 8.230 nan 0.000 0.432 59 L N -0.922 120.384 121.223 0.139 0.000 2.083 59 L HA -0.258 4.072 4.340 -0.016 0.000 0.209 59 L C 2.684 179.656 176.870 0.169 0.000 1.083 59 L CA 1.163 56.086 54.840 0.139 0.000 0.752 59 L CB -0.592 41.557 42.059 0.150 0.000 0.899 59 L HN 0.318 nan 8.230 nan 0.000 0.433 60 H N -0.105 119.056 119.070 0.151 0.000 2.357 60 H HA -0.102 4.443 4.556 -0.018 0.000 0.301 60 H C 2.100 177.498 175.328 0.117 0.000 1.082 60 H CA 1.439 57.578 56.048 0.151 0.000 1.342 60 H CB 0.080 29.970 29.762 0.214 0.000 1.389 60 H HN 0.264 nan 8.280 nan 0.000 0.511 61 A N 0.859 123.706 122.820 0.046 0.000 1.877 61 A HA -0.050 4.260 4.320 -0.016 0.000 0.216 61 A C 2.622 180.166 177.584 -0.066 0.000 1.186 61 A CA 1.768 53.764 52.037 -0.069 0.000 0.620 61 A CB -1.364 17.682 19.000 0.077 0.000 0.822 61 A HN 0.607 nan 8.150 nan 0.000 0.443 62 A N -0.301 122.522 122.820 0.004 0.000 1.933 62 A HA -0.142 4.169 4.320 -0.016 0.000 0.218 62 A C 1.974 179.580 177.584 0.038 0.000 1.175 62 A CA 2.168 54.216 52.037 0.018 0.000 0.628 62 A CB -0.430 18.587 19.000 0.028 0.000 0.814 62 A HN 0.562 nan 8.150 nan 0.000 0.444 63 E N -0.154 120.056 120.200 0.016 0.000 2.106 63 E HA -0.097 4.243 4.350 -0.016 0.000 0.192 63 E C 1.915 178.540 176.600 0.041 0.000 0.984 63 E CA 1.965 58.397 56.400 0.054 0.000 0.806 63 E CB -0.677 29.049 29.700 0.044 0.000 0.750 63 E HN 0.470 nan 8.360 nan 0.000 0.458 64 T N 1.084 115.571 114.554 -0.111 0.000 2.746 64 T HA -0.133 4.208 4.350 -0.016 0.000 0.267 64 T C 1.676 176.373 174.700 -0.006 0.000 1.039 64 T CA 1.274 63.312 62.100 -0.104 0.000 1.142 64 T CB -0.355 68.355 68.868 -0.262 0.000 0.866 64 T HN 0.162 nan 8.240 nan 0.000 0.444 65 L N 0.642 121.860 121.223 -0.008 0.000 2.027 65 L HA -0.019 4.311 4.340 -0.016 0.000 0.206 65 L C 2.308 179.204 176.870 0.044 0.000 1.074 65 L CA 2.013 56.858 54.840 0.009 0.000 0.745 65 L CB -0.823 41.240 42.059 0.007 0.000 0.898 65 L HN 0.320 nan 8.230 nan 0.000 0.433 66 H N -1.747 117.329 119.070 0.010 0.000 2.353 66 H HA -0.245 4.300 4.556 -0.018 0.000 0.300 66 H C 2.208 177.565 175.328 0.049 0.000 1.090 66 H CA 2.171 58.235 56.048 0.027 0.000 1.327 66 H CB -0.189 29.599 29.762 0.044 0.000 1.383 66 H HN 0.591 nan 8.280 nan 0.000 0.508 67 H N -0.079 118.977 119.070 -0.023 0.000 2.489 67 H HA -0.054 4.498 4.556 -0.006 0.000 0.293 67 H C 2.054 177.298 175.328 -0.139 0.000 1.066 67 H CA 1.264 57.274 56.048 -0.062 0.000 1.305 67 H CB -0.277 29.509 29.762 0.041 0.000 1.386 67 H HN 0.395 nan 8.280 nan 0.000 0.551 68 L N -0.179 120.956 121.223 -0.147 0.000 2.191 68 L HA -0.195 4.136 4.340 -0.016 0.000 0.212 68 L C 2.303 178.991 176.870 -0.304 0.000 1.103 68 L CA 1.349 56.064 54.840 -0.209 0.000 0.769 68 L CB -0.265 41.721 42.059 -0.120 0.000 0.908 68 L HN 0.296 nan 8.230 nan 0.000 0.438 69 K N -0.379 119.827 120.400 -0.324 0.000 2.025 69 K HA -0.115 4.195 4.320 -0.016 0.000 0.207 69 K C 2.055 178.441 176.600 -0.356 0.000 1.049 69 K CA 1.164 57.264 56.287 -0.313 0.000 0.933 69 K CB -0.240 32.058 32.500 -0.336 0.000 0.714 69 K HN 0.080 nan 8.250 nan 0.000 0.438 70 V N 1.523 121.176 119.914 -0.435 0.000 2.358 70 V HA -0.218 3.892 4.120 -0.016 0.000 0.246 70 V C 2.337 178.054 176.094 -0.628 0.000 1.047 70 V CA 1.929 63.976 62.300 -0.422 0.000 1.035 70 V CB -0.682 30.918 31.823 -0.371 0.000 0.658 70 V HN 0.351 nan 8.190 nan 0.000 0.452 71 A N -0.287 122.008 122.820 -0.874 0.000 2.024 71 A HA -0.299 4.012 4.320 -0.016 0.000 0.220 71 A C 2.238 179.125 177.584 -1.162 0.000 1.164 71 A CA 1.981 53.162 52.037 -1.427 0.000 0.643 71 A CB -0.566 17.938 19.000 -0.827 0.000 0.806 71 A HN 0.654 nan 8.150 nan 0.000 0.451 72 E N -0.396 119.440 120.200 -0.607 0.000 2.209 72 E HA -0.139 4.201 4.350 -0.016 0.000 0.196 72 E C 1.895 178.292 176.600 -0.337 0.000 0.993 72 E CA 0.911 57.085 56.400 -0.377 0.000 0.819 72 E CB -0.416 29.134 29.700 -0.249 0.000 0.745 72 E HN 0.553 nan 8.360 nan 0.000 0.477 73 G N 0.511 109.077 108.800 -0.390 0.000 2.470 73 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.220 73 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.220 73 G C 0.806 175.657 174.900 -0.081 0.000 1.121 73 G CA 0.707 45.685 45.100 -0.203 0.000 0.766 73 G HN 0.409 nan 8.290 nan 0.000 0.553 74 F N -1.496 118.422 119.950 -0.053 0.000 2.855 74 F HA 0.593 5.109 4.527 -0.018 0.000 0.317 74 F C 1.164 176.946 175.800 -0.030 0.000 1.169 74 F CA -1.747 56.233 58.000 -0.034 0.000 1.299 74 F CB 0.058 39.042 39.000 -0.025 0.000 0.962 74 F HN 0.098 nan 8.300 nan 0.000 0.506 75 G N 0.855 109.686 108.800 0.053 0.000 2.176 75 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.253 75 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.253 75 G C -0.310 174.602 174.900 0.020 0.000 0.979 75 G CA 0.054 45.184 45.100 0.050 0.000 0.641 75 G HN 0.493 nan 8.290 nan 0.000 0.530 76 L N 1.332 122.517 121.223 -0.064 0.000 2.312 76 L HA 0.670 5.001 4.340 -0.016 0.000 0.287 76 L C 0.561 177.359 176.870 -0.121 0.000 1.091 76 L CA 0.807 55.609 54.840 -0.064 0.000 0.846 76 L CB -0.279 41.731 42.059 -0.082 0.000 1.219 76 L HN 0.441 nan 8.230 nan 0.000 0.439 77 K N 3.969 124.329 120.400 -0.067 0.000 2.183 77 K HA 0.856 5.167 4.320 -0.016 0.000 0.274 77 K C -0.524 176.043 176.600 -0.056 0.000 1.009 77 K CA 0.051 56.296 56.287 -0.070 0.000 0.888 77 K CB 1.620 34.091 32.500 -0.048 0.000 1.078 77 K HN 0.921 nan 8.250 nan 0.000 0.459 81 P HA 0.472 nan 4.420 nan 0.000 0.264 81 P C -0.239 177.047 177.300 -0.025 0.000 1.183 81 P CA 0.588 63.669 63.100 -0.032 0.000 0.763 81 P CB 1.096 32.775 31.700 -0.036 0.000 0.807 82 E N 2.498 122.683 120.200 -0.023 0.000 2.283 82 E HA 0.427 4.768 4.350 -0.016 0.000 0.258 82 E C -1.570 175.018 176.600 -0.020 0.000 0.893 82 E CA -0.851 55.539 56.400 -0.018 0.000 0.798 82 E CB 1.269 30.960 29.700 -0.015 0.000 1.242 82 E HN 0.525 nan 8.360 nan 0.000 0.414 83 L N 2.382 123.595 121.223 -0.016 0.000 2.265 83 L HA 0.449 4.780 4.340 -0.016 0.000 0.289 83 L C -0.521 176.344 176.870 -0.009 0.000 1.033 83 L CA -0.664 54.166 54.840 -0.017 0.000 0.814 83 L CB 1.846 43.895 42.059 -0.017 0.000 1.203 83 L HN 0.599 nan 8.230 nan 0.000 0.423 84 D N 4.891 125.287 120.400 -0.007 0.000 2.393 84 D HA 0.108 4.738 4.640 -0.016 0.000 0.232 84 D C 1.150 177.455 176.300 0.010 0.000 1.192 84 D CA -0.012 53.989 54.000 0.002 0.000 0.882 84 D CB 0.763 41.564 40.800 0.002 0.000 1.038 84 D HN 0.658 nan 8.370 nan 0.000 0.499 85 L N 3.213 124.441 121.223 0.009 0.000 2.131 85 L HA -0.172 4.158 4.340 -0.016 0.000 0.210 85 L C 2.245 179.128 176.870 0.022 0.000 1.092 85 L CA 0.841 55.688 54.840 0.012 0.000 0.759 85 L CB -0.204 41.857 42.059 0.003 0.000 0.903 85 L HN 0.247 nan 8.230 nan 0.000 0.435 86 K N 0.715 121.127 120.400 0.021 0.000 2.057 86 K HA -0.197 4.113 4.320 -0.016 0.000 0.206 86 K C 2.087 178.710 176.600 0.039 0.000 1.050 86 K CA 1.312 57.614 56.287 0.024 0.000 0.935 86 K CB -0.038 32.473 32.500 0.019 0.000 0.715 86 K HN -0.099 nan 8.250 nan 0.000 0.439 87 K N 0.219 120.644 120.400 0.041 0.000 2.097 87 K HA -0.062 4.248 4.320 -0.016 0.000 0.205 87 K C 1.831 178.496 176.600 0.108 0.000 1.050 87 K CA 0.973 57.295 56.287 0.059 0.000 0.938 87 K CB -0.454 32.065 32.500 0.033 0.000 0.718 87 K HN 0.134 nan 8.250 nan 0.000 0.442 88 L N 0.131 121.414 121.223 0.099 0.000 2.017 88 L HA 0.022 4.352 4.340 -0.016 0.000 0.208 88 L C 2.056 179.042 176.870 0.193 0.000 1.073 88 L CA 2.434 57.377 54.840 0.171 0.000 0.745 88 L CB -1.215 40.910 42.059 0.109 0.000 0.894 88 L HN 0.273 nan 8.230 nan 0.000 0.432 89 G N -1.134 107.725 108.800 0.098 0.000 2.422 89 G HA2 -0.198 3.752 3.960 -0.016 0.000 0.218 89 G HA3 -0.198 3.752 3.960 -0.016 0.000 0.218 89 G C 1.511 176.444 174.900 0.055 0.000 1.146 89 G CA 0.574 45.706 45.100 0.053 0.000 0.769 89 G HN 0.615 nan 8.290 nan 0.000 0.547 90 G N -0.127 108.722 108.800 0.082 0.000 2.418 90 G HA2 -0.236 3.715 3.960 -0.016 0.000 0.217 90 G HA3 -0.236 3.715 3.960 -0.016 0.000 0.217 90 G C 1.569 176.541 174.900 0.120 0.000 1.158 90 G CA 0.968 46.115 45.100 0.079 0.000 0.771 90 G HN 0.470 nan 8.290 nan 0.000 0.545 91 W N 1.473 122.770 121.300 -0.005 0.000 2.381 91 W HA -0.004 4.641 4.660 -0.024 0.000 0.301 91 W C 2.654 179.171 176.519 -0.002 0.000 1.205 91 W CA 1.398 58.743 57.345 0.000 0.000 1.285 91 W CB -0.302 29.164 29.460 0.010 0.000 1.133 91 W HN 0.117 nan 8.180 nan 0.000 0.521 92 R N 0.418 120.812 120.500 -0.176 0.000 2.096 92 R HA -0.202 4.128 4.340 -0.016 0.000 0.240 92 R C 1.742 177.865 176.300 -0.296 0.000 1.139 92 R CA 2.290 58.160 56.100 -0.384 0.000 0.952 92 R CB -0.811 29.395 30.300 -0.157 0.000 0.854 92 R HN 0.104 nan 8.270 nan 0.000 0.436 93 D N 0.348 120.656 120.400 -0.153 0.000 2.144 93 D HA -0.162 4.468 4.640 -0.016 0.000 0.199 93 D C 2.033 178.257 176.300 -0.127 0.000 0.984 93 D CA 1.154 55.085 54.000 -0.115 0.000 0.834 93 D CB -0.203 40.562 40.800 -0.059 0.000 0.955 93 D HN 0.438 nan 8.370 nan 0.000 0.465 94 Q N 0.212 119.936 119.800 -0.127 0.000 2.084 94 Q HA -0.090 4.240 4.340 -0.016 0.000 0.202 94 Q C 2.430 178.334 176.000 -0.160 0.000 0.978 94 Q CA 0.832 56.577 55.803 -0.096 0.000 0.844 94 Q CB 0.039 28.771 28.738 -0.011 0.000 0.898 94 Q HN 0.151 nan 8.270 nan 0.000 0.426 95 V N 0.276 119.999 119.914 -0.319 0.000 2.295 95 V HA -0.245 3.865 4.120 -0.016 0.000 0.246 95 V C 2.263 178.230 176.094 -0.212 0.000 1.049 95 V CA 1.517 63.625 62.300 -0.321 0.000 1.024 95 V CB -0.537 30.945 31.823 -0.568 0.000 0.648 95 V HN 0.188 nan 8.190 nan 0.000 0.447 96 V N -0.103 119.687 119.914 -0.207 0.000 2.295 96 V HA -0.318 3.792 4.120 -0.016 0.000 0.246 96 V C 2.434 178.464 176.094 -0.107 0.000 1.049 96 V CA 2.480 64.694 62.300 -0.143 0.000 1.024 96 V CB -0.686 31.059 31.823 -0.129 0.000 0.648 96 V HN 0.556 nan 8.190 nan 0.000 0.447 97 K N -0.113 120.228 120.400 -0.099 0.000 2.057 97 K HA -0.231 4.080 4.320 -0.016 0.000 0.207 97 K C 2.391 178.949 176.600 -0.070 0.000 1.049 97 K CA 1.362 57.605 56.287 -0.074 0.000 0.931 97 K CB -0.133 32.332 32.500 -0.059 0.000 0.714 97 K HN 0.163 nan 8.250 nan 0.000 0.440 98 K N 1.145 121.502 120.400 -0.073 0.000 2.026 98 K HA -0.101 4.209 4.320 -0.016 0.000 0.208 98 K C 2.064 178.622 176.600 -0.070 0.000 1.048 98 K CA 1.328 57.578 56.287 -0.061 0.000 0.929 98 K CB -0.291 32.177 32.500 -0.052 0.000 0.713 98 K HN 0.225 nan 8.250 nan 0.000 0.439 99 L N 0.675 121.849 121.223 -0.081 0.000 2.072 99 L HA -0.143 4.187 4.340 -0.016 0.000 0.205 99 L C 2.547 179.354 176.870 -0.104 0.000 1.079 99 L CA 1.805 56.594 54.840 -0.085 0.000 0.752 99 L CB -0.982 41.030 42.059 -0.078 0.000 0.906 99 L HN 0.285 nan 8.230 nan 0.000 0.436 100 T N -2.977 111.519 114.554 -0.095 0.000 2.821 100 T HA -0.084 4.256 4.350 -0.016 0.000 0.267 100 T C 1.951 176.588 174.700 -0.105 0.000 1.046 100 T CA 0.984 63.023 62.100 -0.102 0.000 1.139 100 T CB -0.857 67.965 68.868 -0.076 0.000 0.871 100 T HN 0.371 nan 8.240 nan 0.000 0.454 101 G N 1.215 109.964 108.800 -0.086 0.000 2.422 101 G HA2 0.094 4.044 3.960 -0.016 0.000 0.218 101 G HA3 0.094 4.044 3.960 -0.016 0.000 0.218 101 G C 1.699 176.545 174.900 -0.089 0.000 1.146 101 G CA 0.607 45.661 45.100 -0.076 0.000 0.769 101 G HN 0.651 nan 8.290 nan 0.000 0.547 102 G N 0.406 109.146 108.800 -0.099 0.000 2.418 102 G HA2 -0.132 3.818 3.960 -0.016 0.000 0.217 102 G HA3 -0.132 3.818 3.960 -0.016 0.000 0.217 102 G C 1.747 176.552 174.900 -0.158 0.000 1.158 102 G CA 1.150 46.185 45.100 -0.108 0.000 0.771 102 G HN 0.315 nan 8.290 nan 0.000 0.545 103 V N 1.484 121.262 119.914 -0.226 0.000 2.427 103 V HA -0.045 4.066 4.120 -0.016 0.000 0.248 103 V C 3.116 179.072 176.094 -0.229 0.000 1.051 103 V CA 1.882 63.971 62.300 -0.352 0.000 1.048 103 V CB -0.900 30.599 31.823 -0.541 0.000 0.666 103 V HN 0.434 nan 8.190 nan 0.000 0.456 104 G N -0.436 108.270 108.800 -0.157 0.000 2.418 104 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.217 104 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.217 104 G C 1.690 176.538 174.900 -0.087 0.000 1.158 104 G CA 1.539 46.575 45.100 -0.105 0.000 0.771 104 G HN 0.467 nan 8.290 nan 0.000 0.545 105 T N 1.218 115.720 114.554 -0.087 0.000 2.821 105 T HA 0.016 4.356 4.350 -0.016 0.000 0.267 105 T C 2.412 177.071 174.700 -0.068 0.000 1.046 105 T CA 0.689 62.749 62.100 -0.066 0.000 1.139 105 T CB -0.133 68.699 68.868 -0.060 0.000 0.871 105 T HN 0.148 nan 8.240 nan 0.000 0.454 106 L N 0.304 121.471 121.223 -0.093 0.000 2.056 106 L HA 0.000 4.330 4.340 -0.016 0.000 0.207 106 L C 2.422 179.252 176.870 -0.067 0.000 1.078 106 L CA 0.984 55.773 54.840 -0.086 0.000 0.749 106 L CB -0.541 41.445 42.059 -0.121 0.000 0.901 106 L HN 0.251 nan 8.230 nan 0.000 0.433 107 L N -0.118 121.060 121.223 -0.075 0.000 2.017 107 L HA -0.252 4.078 4.340 -0.016 0.000 0.208 107 L C 2.724 179.574 176.870 -0.032 0.000 1.073 107 L CA 1.475 56.287 54.840 -0.047 0.000 0.745 107 L CB -0.512 41.517 42.059 -0.051 0.000 0.894 107 L HN 0.258 nan 8.230 nan 0.000 0.432 108 K N 0.295 120.673 120.400 -0.036 0.000 2.026 108 K HA -0.146 4.165 4.320 -0.016 0.000 0.208 108 K C 2.026 178.615 176.600 -0.018 0.000 1.048 108 K CA 1.456 57.730 56.287 -0.023 0.000 0.929 108 K CB -0.346 32.139 32.500 -0.025 0.000 0.713 108 K HN 0.315 nan 8.250 nan 0.000 0.439 109 G N 0.713 109.498 108.800 -0.026 0.000 2.448 109 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.219 109 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.219 109 G C 1.199 176.089 174.900 -0.016 0.000 1.127 109 G CA 0.574 45.661 45.100 -0.021 0.000 0.766 109 G HN 0.348 nan 8.290 nan 0.000 0.552 110 N N 0.424 119.114 118.700 -0.017 0.000 2.336 110 N HA 0.074 4.804 4.740 -0.016 0.000 0.189 110 N C 1.603 177.112 175.510 -0.000 0.000 1.113 110 N CA 0.763 53.806 53.050 -0.011 0.000 0.858 110 N CB 0.479 38.957 38.487 -0.014 0.000 0.970 110 N HN 0.363 nan 8.380 nan 0.000 0.471 111 G N 0.737 109.539 108.800 0.002 0.000 2.143 111 G HA2 -0.251 3.699 3.960 -0.016 0.000 0.248 111 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.248 111 G C 0.010 174.925 174.900 0.025 0.000 0.991 111 G CA 0.010 45.119 45.100 0.015 0.000 0.689 111 G HN 0.158 nan 8.290 nan 0.000 0.522 112 V N 0.667 120.588 119.914 0.011 0.000 2.461 112 V HA 0.389 4.499 4.120 -0.016 0.000 0.275 112 V C 0.798 176.894 176.094 0.002 0.000 1.047 112 V CA -0.309 61.996 62.300 0.007 0.000 0.955 112 V CB 1.697 33.515 31.823 -0.009 0.000 0.988 112 V HN 0.443 nan 8.190 nan 0.000 0.471 113 E N 3.605 123.811 120.200 0.009 0.000 2.259 113 E HA 0.352 4.692 4.350 -0.016 0.000 0.281 113 E C -1.037 175.524 176.600 -0.065 0.000 1.037 113 E CA -0.692 55.711 56.400 0.004 0.000 0.854 113 E CB 1.199 30.948 29.700 0.081 0.000 1.051 113 E HN 0.528 nan 8.360 nan 0.000 0.409 114 L N 6.437 127.629 121.223 -0.051 0.000 2.287 114 L HA 0.379 4.709 4.340 -0.016 0.000 0.287 114 L C -1.613 175.209 176.870 -0.080 0.000 1.022 114 L CA -0.654 54.141 54.840 -0.074 0.000 0.814 114 L CB 1.263 43.290 42.059 -0.053 0.000 1.217 114 L HN 0.519 nan 8.230 nan 0.000 0.420 115 L N 5.633 126.779 121.223 -0.128 0.000 2.313 115 L HA 0.635 4.966 4.340 -0.016 0.000 0.283 115 L C -0.779 176.028 176.870 -0.105 0.000 1.013 115 L CA -0.335 54.427 54.840 -0.129 0.000 0.816 115 L CB 1.006 42.914 42.059 -0.251 0.000 1.236 115 L HN 0.509 nan 8.230 nan 0.000 0.419 116 R N 4.365 124.830 120.500 -0.058 0.000 2.229 116 R HA 0.858 5.188 4.340 -0.016 0.000 0.328 116 R C -0.011 176.279 176.300 -0.016 0.000 1.009 116 R CA -0.279 55.800 56.100 -0.034 0.000 0.864 116 R CB 0.739 31.030 30.300 -0.015 0.000 1.085 116 R HN 0.945 nan 8.270 nan 0.000 0.453 117 G N 1.471 110.267 108.800 -0.007 0.000 2.321 117 G HA2 0.139 4.089 3.960 -0.016 0.000 0.298 117 G HA3 0.139 4.089 3.960 -0.016 0.000 0.298 117 G C -1.979 172.960 174.900 0.065 0.000 1.385 117 G CA -0.974 44.151 45.100 0.042 0.000 0.856 117 G HN 0.309 nan 8.290 nan 0.000 0.584 118 F N 1.919 121.857 119.950 -0.020 0.000 2.391 118 F HA 0.687 5.204 4.527 -0.016 0.000 0.359 118 F C 0.666 176.458 175.800 -0.014 0.000 1.122 118 F CA -0.027 57.962 58.000 -0.018 0.000 1.120 118 F CB 0.995 39.990 39.000 -0.009 0.000 1.142 118 F HN 0.764 nan 8.300 nan 0.000 0.483 119 A N 7.230 129.804 122.820 -0.411 0.000 2.327 119 A HA 0.785 5.095 4.320 -0.016 0.000 0.283 119 A C -0.471 176.966 177.584 -0.246 0.000 1.127 119 A CA -0.615 51.274 52.037 -0.248 0.000 0.810 119 A CB 0.593 19.446 19.000 -0.245 0.000 1.066 119 A HN 0.876 nan 8.150 nan 0.000 0.492 120 R N 1.447 121.928 120.500 -0.032 0.000 2.564 120 R HA 0.422 4.752 4.340 -0.016 0.000 0.284 120 R C -1.649 174.669 176.300 0.031 0.000 1.031 120 R CA -0.886 55.232 56.100 0.031 0.000 0.904 120 R CB 1.499 31.881 30.300 0.138 0.000 1.199 120 R HN 0.543 nan 8.270 nan 0.000 0.443 121 L N 2.292 123.527 121.223 0.019 0.000 2.439 121 L HA 0.100 4.430 4.340 -0.016 0.000 0.269 121 L C 1.284 178.177 176.870 0.039 0.000 1.179 121 L CA 0.381 55.237 54.840 0.027 0.000 0.828 121 L CB 1.212 43.281 42.059 0.016 0.000 1.106 121 L HN 0.655 nan 8.230 nan 0.000 0.467 122 V N -1.550 118.389 119.914 0.041 0.000 3.502 122 V HA 0.759 4.870 4.120 -0.016 0.000 0.288 122 V C 0.499 176.611 176.094 0.031 0.000 1.461 122 V CA 0.484 62.807 62.300 0.039 0.000 1.029 122 V CB -0.013 31.836 31.823 0.043 0.000 0.843 122 V HN 0.787 nan 8.190 nan 0.000 0.438 123 G N -0.423 108.395 108.800 0.030 0.000 2.550 123 G HA2 0.527 4.477 3.960 -0.016 0.000 0.293 123 G HA3 0.527 4.477 3.960 -0.016 0.000 0.293 123 G C -2.821 172.092 174.900 0.022 0.000 1.402 123 G CA -0.289 44.825 45.100 0.024 0.000 0.784 123 G HN -0.091 nan 8.290 nan 0.000 0.482 124 P HA -0.026 nan 4.420 nan 0.000 0.216 124 P C 0.836 178.147 177.300 0.019 0.000 1.150 124 P CA 1.367 64.474 63.100 0.012 0.000 0.843 124 P CB 0.276 31.980 31.700 0.007 0.000 0.787 125 K N -1.005 119.413 120.400 0.029 0.000 2.706 125 K HA 0.264 4.574 4.320 -0.016 0.000 0.203 125 K C -0.205 176.429 176.600 0.057 0.000 1.102 125 K CA 0.024 56.336 56.287 0.043 0.000 1.058 125 K CB 1.082 33.608 32.500 0.044 0.000 0.779 125 K HN 0.238 nan 8.250 nan 0.000 0.483 126 E N 0.804 121.037 120.200 0.054 0.000 2.256 126 E HA 0.404 4.744 4.350 -0.016 0.000 0.268 126 E C -1.288 175.356 176.600 0.074 0.000 0.877 126 E CA -0.669 55.774 56.400 0.070 0.000 0.757 126 E CB 2.020 31.753 29.700 0.055 0.000 1.183 126 E HN -0.206 nan 8.360 nan 0.000 0.418 127 V N 3.067 123.047 119.914 0.109 0.000 2.769 127 V HA 0.404 4.514 4.120 -0.016 0.000 0.312 127 V C -0.512 175.684 176.094 0.170 0.000 1.061 127 V CA -0.794 61.569 62.300 0.104 0.000 0.931 127 V CB 1.865 33.727 31.823 0.065 0.000 1.010 127 V HN 0.724 nan 8.190 nan 0.000 0.433 128 E N 2.241 122.521 120.200 0.133 0.000 2.158 128 E HA 0.742 5.083 4.350 -0.016 0.000 0.271 128 E C -1.533 175.164 176.600 0.163 0.000 0.911 128 E CA -0.302 56.195 56.400 0.162 0.000 0.767 128 E CB 1.948 31.713 29.700 0.108 0.000 1.120 128 E HN 0.495 nan 8.360 nan 0.000 0.405 135 G N -0.277 108.583 108.800 0.100 0.000 2.199 135 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.254 135 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.254 135 G C 0.063 174.999 174.900 0.059 0.000 0.982 135 G CA 0.514 45.657 45.100 0.070 0.000 0.632 135 G HN 0.541 nan 8.290 nan 0.000 0.529 136 E N 0.391 120.646 120.200 0.092 0.000 2.222 136 E HA 0.598 4.938 4.350 -0.016 0.000 0.272 136 E C 0.222 176.801 176.600 -0.036 0.000 0.982 136 E CA -0.703 55.695 56.400 -0.004 0.000 0.842 136 E CB 1.051 30.743 29.700 -0.012 0.000 1.144 136 E HN 0.209 nan 8.360 nan 0.000 0.397 137 R N 1.651 122.017 120.500 -0.223 0.000 2.474 137 R HA 0.472 4.802 4.340 -0.016 0.000 0.295 137 R C -0.719 175.335 176.300 -0.409 0.000 0.980 137 R CA -0.654 55.356 56.100 -0.150 0.000 0.934 137 R CB 0.535 30.792 30.300 -0.071 0.000 1.101 137 R HN 0.475 nan 8.270 nan 0.000 0.469 138 Y N -1.035 119.304 120.300 0.065 0.000 2.492 138 Y HA 0.619 5.159 4.550 -0.015 0.000 0.346 138 Y C 0.682 176.639 175.900 0.096 0.000 0.997 138 Y CA -0.899 57.266 58.100 0.108 0.000 1.025 138 Y CB 2.684 41.199 38.460 0.091 0.000 1.263 138 Y HN 0.731 nan 8.280 nan 0.000 0.454 139 G N 0.422 109.379 108.800 0.262 0.000 2.574 139 G HA2 0.869 4.819 3.960 -0.016 0.000 0.299 139 G HA3 0.869 4.819 3.960 -0.016 0.000 0.299 139 G C -1.722 173.300 174.900 0.204 0.000 1.298 139 G CA -0.802 44.405 45.100 0.178 0.000 0.952 139 G HN 0.897 nan 8.290 nan 0.000 0.477 140 A N 0.474 123.381 122.820 0.145 0.000 2.605 140 A HA 0.658 4.968 4.320 -0.016 0.000 0.294 140 A C 0.596 178.240 177.584 0.101 0.000 1.062 140 A CA -0.544 51.578 52.037 0.142 0.000 0.682 140 A CB 1.354 20.447 19.000 0.154 0.000 1.278 140 A HN 0.520 nan 8.150 nan 0.000 0.410 141 K N 0.293 120.750 120.400 0.094 0.000 2.148 141 K HA 0.084 4.394 4.320 -0.016 0.000 0.204 141 K C 0.394 177.050 176.600 0.094 0.000 1.050 141 K CA 1.243 57.578 56.287 0.080 0.000 0.942 141 K CB -0.314 32.230 32.500 0.073 0.000 0.724 141 K HN 0.439 nan 8.250 nan 0.000 0.446 142 S N 0.320 116.089 115.700 0.114 0.000 2.548 142 S HA 0.592 5.053 4.470 -0.016 0.000 0.286 142 S C -1.221 173.460 174.600 0.135 0.000 1.098 142 S CA -0.812 57.482 58.200 0.157 0.000 0.930 142 S CB 1.659 64.981 63.200 0.203 0.000 1.070 142 S HN -0.017 nan 8.310 nan 0.000 0.480 143 L N 2.361 123.679 121.223 0.159 0.000 2.408 143 L HA 0.637 4.967 4.340 -0.016 0.000 0.268 143 L C -1.137 175.832 176.870 0.166 0.000 0.986 143 L CA -0.205 54.702 54.840 0.111 0.000 0.820 143 L CB 1.631 43.730 42.059 0.067 0.000 1.303 143 L HN 0.634 nan 8.230 nan 0.000 0.411 144 I N 4.517 125.145 120.570 0.097 0.000 2.410 144 I HA 0.368 4.528 4.170 -0.016 0.000 0.286 144 I C -0.852 175.289 176.117 0.040 0.000 1.009 144 I CA -0.538 60.821 61.300 0.098 0.000 1.111 144 I CB 1.512 39.534 38.000 0.036 0.000 1.262 144 I HN 0.316 nan 8.210 nan 0.000 0.443 145 L N 6.588 127.839 121.223 0.047 0.000 2.261 145 L HA 0.577 4.908 4.340 -0.016 0.000 0.289 145 L C 0.511 177.384 176.870 0.006 0.000 1.059 145 L CA -0.210 54.636 54.840 0.009 0.000 0.816 145 L CB 1.116 43.182 42.059 0.012 0.000 1.191 145 L HN 0.709 nan 8.230 nan 0.000 0.431 146 A N 1.184 123.994 122.820 -0.017 0.000 3.253 146 A HA 0.286 4.596 4.320 -0.016 0.000 0.290 146 A C 0.970 178.539 177.584 -0.026 0.000 0.950 146 A CA -0.262 51.766 52.037 -0.016 0.000 0.986 146 A CB -0.104 18.884 19.000 -0.020 0.000 1.104 146 A HN 0.733 nan 8.150 nan 0.000 0.481 147 T N -2.838 111.698 114.554 -0.028 0.000 3.148 147 T HA 0.412 4.753 4.350 -0.016 0.000 0.253 147 T C 1.373 176.068 174.700 -0.009 0.000 1.134 147 T CA 1.032 63.110 62.100 -0.036 0.000 1.051 147 T CB -0.329 68.507 68.868 -0.052 0.000 0.959 147 T HN 2.024 nan 8.240 nan 0.000 0.525 148 G N 1.611 110.412 108.800 0.003 0.000 2.569 148 G HA2 -0.087 3.863 3.960 -0.016 0.000 0.259 148 G HA3 -0.087 3.863 3.960 -0.016 0.000 0.259 148 G C -0.025 174.885 174.900 0.017 0.000 1.263 148 G CA 0.240 45.348 45.100 0.013 0.000 0.928 148 G HN 1.605 nan 8.290 nan 0.000 0.572 149 S N -0.864 114.846 115.700 0.017 0.000 2.720 149 S HA 0.836 5.297 4.470 -0.016 0.000 0.287 149 S C -0.668 173.935 174.600 0.005 0.000 1.168 149 S CA 0.385 58.590 58.200 0.008 0.000 0.832 149 S CB 2.426 65.642 63.200 0.026 0.000 1.166 149 S HN 1.797 nan 8.310 nan 0.000 0.493 150 E N -0.797 119.403 120.200 0.000 0.000 2.429 150 E HA 0.604 4.944 4.350 -0.016 0.000 0.276 150 E C -3.364 173.239 176.600 0.005 0.000 0.953 150 E CA -2.617 53.779 56.400 -0.007 0.000 0.787 150 E CB 1.136 30.832 29.700 -0.007 0.000 1.307 150 E HN 0.284 nan 8.360 nan 0.000 0.458 151 P HA -0.013 nan 4.420 nan 0.000 0.264 151 P C -0.745 176.643 177.300 0.147 0.000 1.193 151 P CA -0.240 62.879 63.100 0.032 0.000 0.763 151 P CB 0.252 31.881 31.700 -0.119 0.000 0.810 152 L N 3.526 124.850 121.223 0.170 0.000 2.319 152 L HA 0.208 4.539 4.340 -0.016 0.000 0.280 152 L C 0.460 177.476 176.870 0.244 0.000 1.099 152 L CA -0.033 54.902 54.840 0.159 0.000 0.828 152 L CB -0.039 42.071 42.059 0.084 0.000 1.150 152 L HN 0.327 nan 8.230 nan 0.000 0.442 153 E N 3.317 123.638 120.200 0.201 0.000 2.343 153 E HA 0.338 4.678 4.350 -0.016 0.000 0.269 153 E C -1.362 175.213 176.600 -0.042 0.000 1.047 153 E CA -0.726 55.693 56.400 0.032 0.000 0.874 153 E CB 1.167 30.896 29.700 0.048 0.000 1.033 153 E HN 0.589 nan 8.360 nan 0.000 0.409 154 L N 4.031 125.180 121.223 -0.124 0.000 2.322 154 L HA 0.327 4.657 4.340 -0.016 0.000 0.281 154 L C -0.504 176.406 176.870 0.067 0.000 1.014 154 L CA -0.381 54.454 54.840 -0.009 0.000 0.815 154 L CB 1.305 43.354 42.059 -0.017 0.000 1.247 154 L HN 0.458 nan 8.230 nan 0.000 0.421 155 K N 3.930 124.375 120.400 0.076 0.000 2.484 155 K HA 0.326 4.636 4.320 -0.016 0.000 0.280 155 K C 0.981 177.648 176.600 0.111 0.000 1.013 155 K CA 1.208 57.533 56.287 0.064 0.000 1.029 155 K CB 0.072 32.601 32.500 0.048 0.000 0.902 155 K HN 0.979 nan 8.250 nan 0.000 0.481 156 G N 3.660 112.449 108.800 -0.018 0.000 2.217 156 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.246 156 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.246 156 G C 0.024 174.631 174.900 -0.490 0.000 0.990 156 G CA 0.147 45.110 45.100 -0.227 0.000 0.627 156 G HN 0.587 nan 8.290 nan 0.000 0.522 157 F N 2.603 122.554 119.950 0.002 0.000 2.564 157 F HA 0.364 4.882 4.527 -0.015 0.000 0.329 157 F C -1.880 173.816 175.800 -0.173 0.000 1.458 157 F CA -1.775 56.217 58.000 -0.013 0.000 1.117 157 F CB 1.517 40.452 39.000 -0.109 0.000 1.383 157 F HN -0.078 nan 8.300 nan 0.000 0.571 158 P HA -0.043 nan 4.420 nan 0.000 0.266 158 P C -0.242 177.045 177.300 -0.021 0.000 1.195 158 P CA 0.111 63.177 63.100 -0.056 0.000 0.768 158 P CB 0.728 32.439 31.700 0.019 0.000 0.838 159 F N 1.778 121.804 119.950 0.126 0.000 2.529 159 F HA 0.456 4.973 4.527 -0.016 0.000 0.365 159 F C 1.668 177.543 175.800 0.126 0.000 1.102 159 F CA 1.573 59.650 58.000 0.128 0.000 1.271 159 F CB 0.132 39.194 39.000 0.104 0.000 1.120 159 F HN 0.563 nan 8.300 nan 0.000 0.579 160 G N 1.952 110.970 108.800 0.362 0.000 2.494 160 G HA2 0.129 4.079 3.960 -0.016 0.000 0.308 160 G HA3 0.129 4.079 3.960 -0.016 0.000 0.308 160 G C 0.092 175.166 174.900 0.291 0.000 1.263 160 G CA -0.563 44.693 45.100 0.259 0.000 0.840 160 G HN 0.292 nan 8.290 nan 0.000 0.479 161 E N -0.067 120.273 120.200 0.232 0.000 2.160 161 E HA -0.105 4.235 4.350 -0.016 0.000 0.195 161 E C 1.188 177.978 176.600 0.318 0.000 0.991 161 E CA 1.480 58.040 56.400 0.267 0.000 0.810 161 E CB 0.116 29.925 29.700 0.182 0.000 0.742 161 E HN 0.444 nan 8.360 nan 0.000 0.466 162 D N -0.754 119.745 120.400 0.164 0.000 2.389 162 D HA 0.040 4.671 4.640 -0.016 0.000 0.206 162 D C -0.057 176.107 176.300 -0.227 0.000 1.055 162 D CA 0.138 54.111 54.000 -0.045 0.000 0.856 162 D CB 1.204 41.981 40.800 -0.039 0.000 0.957 162 D HN -0.095 nan 8.370 nan 0.000 0.509 163 V N 2.537 122.454 119.914 0.005 0.000 2.325 163 V HA 0.205 4.315 4.120 -0.016 0.000 0.280 163 V C -0.593 175.738 176.094 0.394 0.000 1.016 163 V CA -0.926 61.394 62.300 0.034 0.000 0.818 163 V CB 1.196 33.062 31.823 0.071 0.000 1.019 163 V HN -0.003 nan 8.190 nan 0.000 0.434 164 W N 2.836 124.225 121.300 0.149 0.000 2.359 164 W HA 0.572 5.222 4.660 -0.017 0.000 0.344 164 W C 0.273 176.927 176.519 0.224 0.000 1.170 164 W CA -1.200 56.237 57.345 0.153 0.000 1.296 164 W CB 0.846 30.321 29.460 0.026 0.000 1.197 164 W HN 0.675 nan 8.180 nan 0.000 0.618 165 D N -1.306 119.233 120.400 0.231 0.000 2.487 165 D HA 0.207 4.837 4.640 -0.016 0.000 0.262 165 D C 1.102 177.428 176.300 0.044 0.000 1.130 165 D CA -0.465 53.535 54.000 -0.001 0.000 1.038 165 D CB 0.194 40.626 40.800 -0.615 0.000 1.142 165 D HN 0.194 nan 8.370 nan 0.000 0.575 166 S N -0.886 114.822 115.700 0.014 0.000 2.399 166 S HA -0.196 4.265 4.470 -0.016 0.000 0.231 166 S C 1.746 176.339 174.600 -0.011 0.000 1.022 166 S CA 1.563 59.781 58.200 0.030 0.000 0.983 166 S CB -1.147 62.069 63.200 0.026 0.000 0.803 166 S HN 0.597 nan 8.310 nan 0.000 0.480 167 T N 2.110 116.623 114.554 -0.068 0.000 2.746 167 T HA -0.059 4.282 4.350 -0.016 0.000 0.267 167 T C 1.942 176.566 174.700 -0.126 0.000 1.039 167 T CA 1.728 63.774 62.100 -0.091 0.000 1.142 167 T CB -0.332 68.468 68.868 -0.113 0.000 0.866 167 T HN 0.435 nan 8.240 nan 0.000 0.444 168 R N 1.873 122.268 120.500 -0.175 0.000 2.092 168 R HA 0.168 4.499 4.340 -0.016 0.000 0.231 168 R C 2.311 178.371 176.300 -0.399 0.000 1.119 168 R CA 1.606 57.498 56.100 -0.345 0.000 0.970 168 R CB -1.015 28.992 30.300 -0.487 0.000 0.864 168 R HN 0.316 nan 8.270 nan 0.000 0.440 169 A N 0.549 123.285 122.820 -0.139 0.000 2.070 169 A HA -0.072 4.238 4.320 -0.016 0.000 0.220 169 A C 2.142 179.820 177.584 0.157 0.000 1.159 169 A CA 1.317 53.405 52.037 0.086 0.000 0.656 169 A CB -0.588 18.549 19.000 0.229 0.000 0.800 169 A HN 0.381 nan 8.150 nan 0.000 0.453 170 L N -1.023 120.217 121.223 0.028 0.000 2.201 170 L HA -0.106 4.225 4.340 -0.016 0.000 0.212 170 L C 0.795 177.653 176.870 -0.021 0.000 1.105 170 L CA 0.935 55.786 54.840 0.018 0.000 0.775 170 L CB -0.303 41.740 42.059 -0.027 0.000 0.913 170 L HN 0.238 nan 8.230 nan 0.000 0.440 171 K N 0.795 121.146 120.400 -0.083 0.000 2.480 171 K HA 0.035 4.345 4.320 -0.016 0.000 0.241 171 K C 1.336 177.896 176.600 -0.067 0.000 1.261 171 K CA -0.247 55.982 56.287 -0.096 0.000 1.193 171 K CB 0.320 32.728 32.500 -0.153 0.000 1.598 171 K HN 0.117 nan 8.250 nan 0.000 0.278 172 V N -0.987 118.906 119.914 -0.035 0.000 2.913 172 V HA -0.156 3.954 4.120 -0.016 0.000 0.260 172 V C 1.166 177.251 176.094 -0.015 0.000 1.098 172 V CA 0.976 63.250 62.300 -0.043 0.000 1.121 172 V CB -0.547 31.192 31.823 -0.141 0.000 0.714 172 V HN 0.557 nan 8.190 nan 0.000 0.487 173 E N 2.476 122.667 120.200 -0.016 0.000 2.676 173 E HA 0.229 4.570 4.350 -0.016 0.000 0.318 173 E C 0.465 177.067 176.600 0.003 0.000 1.514 173 E CA 0.375 56.774 56.400 -0.002 0.000 1.667 173 E CB -0.310 29.390 29.700 -0.001 0.000 1.336 173 E HN 0.568 nan 8.360 nan 0.000 0.492 174 G N 2.016 110.861 108.800 0.076 0.000 2.319 174 G HA2 0.452 4.403 3.960 -0.016 0.000 0.308 174 G HA3 0.452 4.403 3.960 -0.016 0.000 0.308 174 G C -0.323 174.705 174.900 0.214 0.000 1.117 174 G CA -0.716 44.459 45.100 0.124 0.000 0.903 174 G HN 0.356 nan 8.290 nan 0.000 0.436 175 L N 4.390 125.727 121.223 0.191 0.000 2.292 175 L HA 0.365 4.696 4.340 -0.016 0.000 0.284 175 L C -1.425 175.595 176.870 0.250 0.000 1.065 175 L CA -1.645 53.360 54.840 0.274 0.000 0.806 175 L CB 1.680 43.836 42.059 0.162 0.000 1.175 175 L HN 0.405 nan 8.230 nan 0.000 0.431 176 P HA 0.190 nan 4.420 nan 0.000 0.277 176 P C -0.360 176.998 177.300 0.095 0.000 1.240 176 P CA -0.570 62.608 63.100 0.129 0.000 0.798 176 P CB 1.434 33.131 31.700 -0.005 0.000 0.979 177 K N 1.157 121.586 120.400 0.049 0.000 2.097 177 K HA -0.028 4.283 4.320 -0.016 0.000 0.205 177 K C 0.681 177.291 176.600 0.017 0.000 1.050 177 K CA 1.099 57.408 56.287 0.037 0.000 0.938 177 K CB 0.023 32.536 32.500 0.022 0.000 0.718 177 K HN 0.437 nan 8.250 nan 0.000 0.442 178 R N 0.569 121.058 120.500 -0.019 0.000 2.575 178 R HA 0.384 4.715 4.340 -0.016 0.000 0.293 178 R C -1.575 174.662 176.300 -0.105 0.000 0.983 178 R CA -0.683 55.388 56.100 -0.048 0.000 0.887 178 R CB 1.836 32.100 30.300 -0.060 0.000 1.184 178 R HN -0.090 nan 8.270 nan 0.000 0.445 179 L N 3.357 124.514 121.223 -0.110 0.000 2.386 179 L HA 0.561 4.892 4.340 -0.016 0.000 0.271 179 L C -1.754 175.013 176.870 -0.172 0.000 0.993 179 L CA -0.954 53.767 54.840 -0.197 0.000 0.819 179 L CB 1.921 43.842 42.059 -0.229 0.000 1.294 179 L HN 0.576 nan 8.230 nan 0.000 0.414 180 L N 5.791 126.886 121.223 -0.215 0.000 2.305 180 L HA 0.698 5.028 4.340 -0.016 0.000 0.284 180 L C -1.284 175.467 176.870 -0.199 0.000 1.013 180 L CA -0.252 54.479 54.840 -0.181 0.000 0.819 180 L CB 1.722 43.670 42.059 -0.184 0.000 1.227 180 L HN 0.410 nan 8.230 nan 0.000 0.417 181 V N 6.911 126.735 119.914 -0.150 0.000 2.370 181 V HA 0.436 4.546 4.120 -0.016 0.000 0.283 181 V C 0.141 176.158 176.094 -0.130 0.000 1.023 181 V CA -0.381 61.842 62.300 -0.130 0.000 0.857 181 V CB 1.427 33.203 31.823 -0.078 0.000 0.985 181 V HN 0.606 nan 8.190 nan 0.000 0.443 182 I N 4.712 125.189 120.570 -0.155 0.000 2.306 182 I HA 0.734 4.895 4.170 -0.016 0.000 0.288 182 I C 0.634 176.698 176.117 -0.088 0.000 1.036 182 I CA -0.030 61.174 61.300 -0.160 0.000 1.221 182 I CB 1.267 39.097 38.000 -0.282 0.000 1.385 182 I HN 0.849 nan 8.210 nan 0.000 0.472 183 G N 3.434 112.202 108.800 -0.055 0.000 2.873 183 G HA2 0.102 4.052 3.960 -0.016 0.000 0.507 183 G HA3 0.102 4.052 3.960 -0.016 0.000 0.507 183 G C -0.080 174.806 174.900 -0.022 0.000 1.440 183 G CA -0.539 44.545 45.100 -0.026 0.000 1.016 183 G HN 0.851 nan 8.290 nan 0.000 0.615 184 G N 0.397 109.185 108.800 -0.021 0.000 3.702 184 G HA2 0.628 4.578 3.960 -0.016 0.000 0.288 184 G HA3 0.628 4.578 3.960 -0.016 0.000 0.288 184 G C 0.850 175.720 174.900 -0.050 0.000 1.193 184 G CA 0.890 45.970 45.100 -0.035 0.000 0.952 184 G HN 1.174 nan 8.290 nan 0.000 0.544 185 G N -0.991 107.790 108.800 -0.031 0.000 2.532 185 G HA2 0.478 4.429 3.960 -0.016 0.000 0.291 185 G HA3 0.478 4.429 3.960 -0.016 0.000 0.291 185 G C 1.315 176.207 174.900 -0.014 0.000 1.349 185 G CA 0.249 45.329 45.100 -0.034 0.000 1.038 185 G HN 0.299 nan 8.290 nan 0.000 0.518 186 A N -1.223 121.603 122.820 0.010 0.000 1.908 186 A HA -0.044 4.266 4.320 -0.016 0.000 0.218 186 A C 2.540 180.169 177.584 0.075 0.000 1.181 186 A CA 2.215 54.288 52.037 0.059 0.000 0.627 186 A CB -0.783 18.286 19.000 0.114 0.000 0.818 186 A HN 0.527 nan 8.150 nan 0.000 0.445 187 V N -0.164 119.788 119.914 0.063 0.000 2.261 187 V HA -0.197 3.913 4.120 -0.016 0.000 0.246 187 V C 2.843 178.973 176.094 0.060 0.000 1.047 187 V CA 2.105 64.444 62.300 0.065 0.000 1.015 187 V CB -1.550 30.306 31.823 0.056 0.000 0.642 187 V HN 0.615 nan 8.190 nan 0.000 0.446 188 G N -0.322 108.501 108.800 0.039 0.000 2.418 188 G HA2 -0.195 3.756 3.960 -0.016 0.000 0.217 188 G HA3 -0.195 3.756 3.960 -0.016 0.000 0.217 188 G C 1.596 176.517 174.900 0.034 0.000 1.158 188 G CA 0.997 46.114 45.100 0.027 0.000 0.771 188 G HN 0.459 nan 8.290 nan 0.000 0.545 189 L N 0.013 121.254 121.223 0.031 0.000 2.017 189 L HA -0.048 4.283 4.340 -0.016 0.000 0.208 189 L C 2.905 179.816 176.870 0.068 0.000 1.073 189 L CA 1.368 56.229 54.840 0.035 0.000 0.745 189 L CB -0.479 41.591 42.059 0.018 0.000 0.894 189 L HN 0.267 nan 8.230 nan 0.000 0.432 190 E N 0.229 120.483 120.200 0.090 0.000 2.031 190 E HA -0.212 4.128 4.350 -0.016 0.000 0.193 190 E C 2.344 179.020 176.600 0.125 0.000 0.994 190 E CA 1.170 57.639 56.400 0.115 0.000 0.800 190 E CB -0.175 29.604 29.700 0.132 0.000 0.752 190 E HN 0.414 nan 8.360 nan 0.000 0.447 191 L N 0.331 121.635 121.223 0.135 0.000 2.141 191 L HA -0.081 4.250 4.340 -0.016 0.000 0.209 191 L C 2.533 179.549 176.870 0.244 0.000 1.094 191 L CA 0.964 55.928 54.840 0.206 0.000 0.763 191 L CB -0.561 41.611 42.059 0.188 0.000 0.908 191 L HN 0.244 nan 8.230 nan 0.000 0.437 192 G N -0.777 108.106 108.800 0.139 0.000 2.418 192 G HA2 -0.324 3.626 3.960 -0.016 0.000 0.217 192 G HA3 -0.324 3.626 3.960 -0.016 0.000 0.217 192 G C 1.507 176.488 174.900 0.135 0.000 1.158 192 G CA 0.675 45.843 45.100 0.114 0.000 0.771 192 G HN 0.375 nan 8.290 nan 0.000 0.545 193 Q N -0.211 119.652 119.800 0.104 0.000 2.119 193 Q HA -0.039 4.292 4.340 -0.016 0.000 0.201 193 Q C 2.663 178.713 176.000 0.083 0.000 0.972 193 Q CA 1.137 56.983 55.803 0.073 0.000 0.847 193 Q CB -0.098 28.668 28.738 0.046 0.000 0.903 193 Q HN 0.309 nan 8.270 nan 0.000 0.433 194 V N 0.188 120.170 119.914 0.114 0.000 2.295 194 V HA -0.283 3.827 4.120 -0.016 0.000 0.246 194 V C 1.775 177.881 176.094 0.020 0.000 1.049 194 V CA 1.963 64.301 62.300 0.064 0.000 1.024 194 V CB -0.715 31.148 31.823 0.067 0.000 0.648 194 V HN 0.456 nan 8.190 nan 0.000 0.447 195 Y N 0.018 120.355 120.300 0.062 0.000 2.224 195 Y HA -0.228 4.312 4.550 -0.017 0.000 0.289 195 Y C 2.708 178.637 175.900 0.048 0.000 1.146 195 Y CA 2.011 60.151 58.100 0.066 0.000 1.182 195 Y CB -0.229 38.277 38.460 0.077 0.000 0.983 195 Y HN 0.125 nan 8.280 nan 0.000 0.524 196 R N 1.066 121.665 120.500 0.164 0.000 2.075 196 R HA -0.086 4.244 4.340 -0.016 0.000 0.232 196 R C 1.934 178.274 176.300 0.066 0.000 1.126 196 R CA 1.567 57.726 56.100 0.098 0.000 0.963 196 R CB -0.372 29.969 30.300 0.069 0.000 0.858 196 R HN 0.192 nan 8.270 nan 0.000 0.435 197 R N -0.395 120.134 120.500 0.048 0.000 2.237 197 R HA -0.021 4.310 4.340 -0.016 0.000 0.219 197 R C 1.012 177.331 176.300 0.032 0.000 1.080 197 R CA 0.665 56.794 56.100 0.047 0.000 0.995 197 R CB -0.116 30.204 30.300 0.033 0.000 0.875 197 R HN 0.139 nan 8.270 nan 0.000 0.462 198 L N -0.965 120.261 121.223 0.003 0.000 2.592 198 L HA 0.225 4.555 4.340 -0.016 0.000 0.227 198 L C 1.313 178.189 176.870 0.011 0.000 1.127 198 L CA 1.001 55.827 54.840 -0.023 0.000 0.884 198 L CB 0.529 42.518 42.059 -0.115 0.000 1.065 198 L HN 0.410 nan 8.230 nan 0.000 0.457 199 G N -1.713 107.110 108.800 0.039 0.000 2.211 199 G HA2 -0.155 3.796 3.960 -0.016 0.000 0.201 199 G HA3 -0.155 3.796 3.960 -0.016 0.000 0.201 199 G C 0.530 175.469 174.900 0.066 0.000 0.997 199 G CA -0.083 45.045 45.100 0.047 0.000 0.652 199 G HN 0.578 nan 8.290 nan 0.000 0.500 200 A N 0.287 123.167 122.820 0.100 0.000 2.351 200 A HA 0.648 4.958 4.320 -0.016 0.000 0.257 200 A C 0.341 177.972 177.584 0.079 0.000 1.087 200 A CA -0.089 52.017 52.037 0.115 0.000 0.798 200 A CB 0.452 19.581 19.000 0.216 0.000 1.033 200 A HN 0.197 nan 8.150 nan 0.000 0.488 201 E N 0.432 120.661 120.200 0.048 0.000 2.289 201 E HA 0.447 4.787 4.350 -0.016 0.000 0.278 201 E C -0.930 175.678 176.600 0.014 0.000 1.032 201 E CA -0.084 56.330 56.400 0.023 0.000 0.854 201 E CB 1.443 31.145 29.700 0.004 0.000 1.046 201 E HN 0.292 nan 8.360 nan 0.000 0.409 202 V N 2.807 122.728 119.914 0.012 0.000 2.638 202 V HA 0.380 4.490 4.120 -0.016 0.000 0.306 202 V C -0.141 175.941 176.094 -0.020 0.000 1.052 202 V CA -0.708 61.590 62.300 -0.003 0.000 0.885 202 V CB 2.302 34.141 31.823 0.028 0.000 0.999 202 V HN 0.587 nan 8.190 nan 0.000 0.424 203 T N 5.897 120.425 114.554 -0.044 0.000 2.812 203 T HA 0.664 5.004 4.350 -0.016 0.000 0.282 203 T C -0.791 173.874 174.700 -0.058 0.000 0.990 203 T CA -0.276 61.796 62.100 -0.046 0.000 0.960 203 T CB 1.442 70.277 68.868 -0.055 0.000 0.948 203 T HN 0.545 nan 8.240 nan 0.000 0.438 204 L N 5.458 126.653 121.223 -0.046 0.000 2.362 204 L HA 0.786 5.117 4.340 -0.016 0.000 0.275 204 L C -1.032 175.808 176.870 -0.049 0.000 0.998 204 L CA -1.068 53.742 54.840 -0.050 0.000 0.820 204 L CB 1.030 43.069 42.059 -0.033 0.000 1.270 204 L HN 0.745 nan 8.230 nan 0.000 0.415 205 I N 0.907 121.441 120.570 -0.059 0.000 2.603 205 I HA 0.774 4.934 4.170 -0.016 0.000 0.300 205 I C -1.174 174.923 176.117 -0.033 0.000 1.017 205 I CA -0.525 60.745 61.300 -0.049 0.000 1.098 205 I CB 2.076 40.041 38.000 -0.059 0.000 1.279 205 I HN 0.601 nan 8.210 nan 0.000 0.437 206 E N 3.409 123.599 120.200 -0.017 0.000 2.275 206 E HA 0.238 4.579 4.350 -0.016 0.000 0.270 206 E C -0.742 175.888 176.600 0.050 0.000 0.882 206 E CA -0.685 55.724 56.400 0.016 0.000 0.758 206 E CB 1.365 31.063 29.700 -0.002 0.000 1.195 206 E HN 0.623 nan 8.360 nan 0.000 0.419 207 Y N 4.576 124.853 120.300 -0.039 0.000 2.181 207 Y HA 0.009 4.549 4.550 -0.017 0.000 0.288 207 Y C 0.608 176.494 175.900 -0.024 0.000 1.146 207 Y CA 1.365 59.449 58.100 -0.028 0.000 1.164 207 Y CB 0.281 38.728 38.460 -0.022 0.000 0.982 207 Y HN 0.473 nan 8.280 nan 0.000 0.515 208 M N 0.387 120.125 119.600 0.229 0.000 2.163 208 M HA 0.106 4.576 4.480 -0.016 0.000 0.305 208 M C -1.265 175.053 176.300 0.030 0.000 1.166 208 M CA -2.446 52.935 55.300 0.136 0.000 1.132 208 M CB -0.531 32.123 32.600 0.091 0.000 1.413 208 M HN -0.108 nan 8.290 nan 0.000 0.478 209 P HA -0.089 nan 4.420 nan 0.000 0.221 209 P C -0.252 177.036 177.300 -0.021 0.000 1.145 209 P CA 1.343 64.435 63.100 -0.014 0.000 0.795 209 P CB 0.345 32.039 31.700 -0.010 0.000 0.775 210 E N -1.174 119.012 120.200 -0.023 0.000 2.383 210 E HA 0.350 4.690 4.350 -0.016 0.000 0.275 210 E C -0.474 176.093 176.600 -0.056 0.000 0.918 210 E CA -1.144 55.232 56.400 -0.040 0.000 0.764 210 E CB 0.887 30.559 29.700 -0.045 0.000 1.252 210 E HN -0.094 nan 8.360 nan 0.000 0.449 211 I N 0.225 120.749 120.570 -0.076 0.000 3.060 211 I HA 0.244 4.404 4.170 -0.016 0.000 0.285 211 I C 0.342 176.356 176.117 -0.171 0.000 1.190 211 I CA -0.652 60.586 61.300 -0.104 0.000 1.363 211 I CB 0.173 38.109 38.000 -0.107 0.000 1.396 211 I HN 0.685 nan 8.210 nan 0.000 0.607 212 L N 1.607 122.706 121.223 -0.206 0.000 3.762 212 L HA -0.170 4.160 4.340 -0.016 0.000 0.460 212 L C -1.222 175.521 176.870 -0.211 0.000 1.255 212 L CA -0.367 54.292 54.840 -0.302 0.000 0.783 212 L CB -1.728 39.948 42.059 -0.638 0.000 1.600 212 L HN 0.715 nan 8.230 nan 0.000 0.862 213 P HA -0.250 nan 4.420 nan 0.000 0.218 213 P C 1.131 178.404 177.300 -0.046 0.000 1.152 213 P CA 1.700 64.763 63.100 -0.062 0.000 0.857 213 P CB 0.168 31.853 31.700 -0.025 0.000 0.787 214 Q N -0.657 119.120 119.800 -0.038 0.000 2.425 214 Q HA 0.172 4.502 4.340 -0.016 0.000 0.204 214 Q C 1.331 177.359 176.000 0.046 0.000 0.933 214 Q CA 0.112 55.922 55.803 0.011 0.000 0.939 214 Q CB 0.093 28.852 28.738 0.035 0.000 1.044 214 Q HN 0.245 nan 8.270 nan 0.000 0.513 215 G N 0.766 109.558 108.800 -0.012 0.000 2.488 215 G HA2 0.142 4.092 3.960 -0.016 0.000 0.318 215 G HA3 0.142 4.092 3.960 -0.016 0.000 0.318 215 G C -1.087 173.797 174.900 -0.028 0.000 1.188 215 G CA -0.612 44.554 45.100 0.110 0.000 0.944 215 G HN 0.065 nan 8.290 nan 0.000 0.495 216 D N 0.588 120.874 120.400 -0.190 0.000 2.520 216 D HA 0.033 4.663 4.640 -0.016 0.000 0.243 216 D C -0.594 175.646 176.300 -0.100 0.000 1.160 216 D CA -1.017 52.719 54.000 -0.440 0.000 0.877 216 D CB 1.236 41.438 40.800 -0.998 0.000 1.150 216 D HN 0.041 nan 8.370 nan 0.000 0.494 217 P HA -0.169 nan 4.420 nan 0.000 0.220 217 P C 1.077 178.375 177.300 -0.004 0.000 1.148 217 P CA 0.936 64.009 63.100 -0.045 0.000 0.803 217 P CB 0.274 31.948 31.700 -0.045 0.000 0.782 218 E N 0.475 120.675 120.200 -0.000 0.000 2.031 218 E HA -0.142 4.198 4.350 -0.016 0.000 0.193 218 E C 1.953 178.605 176.600 0.088 0.000 0.994 218 E CA 2.354 58.773 56.400 0.032 0.000 0.800 218 E CB -0.341 29.374 29.700 0.025 0.000 0.752 218 E HN 0.258 nan 8.360 nan 0.000 0.447 219 T N -1.325 113.325 114.554 0.161 0.000 2.904 219 T HA 0.068 4.409 4.350 -0.016 0.000 0.267 219 T C 1.964 176.873 174.700 0.349 0.000 1.059 219 T CA 0.873 63.139 62.100 0.277 0.000 1.137 219 T CB -0.204 68.870 68.868 0.343 0.000 0.879 219 T HN 0.225 nan 8.240 nan 0.000 0.467 220 A N 1.947 124.918 122.820 0.252 0.000 1.902 220 A HA 0.339 4.650 4.320 -0.016 0.000 0.217 220 A C 2.801 180.387 177.584 0.003 0.000 1.181 220 A CA 1.716 53.744 52.037 -0.015 0.000 0.623 220 A CB -1.353 17.544 19.000 -0.171 0.000 0.818 220 A HN 0.706 nan 8.150 nan 0.000 0.443 221 A N -0.354 122.481 122.820 0.025 0.000 1.933 221 A HA -0.006 4.305 4.320 -0.016 0.000 0.218 221 A C 2.139 179.744 177.584 0.036 0.000 1.175 221 A CA 1.394 53.440 52.037 0.016 0.000 0.628 221 A CB -0.540 18.468 19.000 0.013 0.000 0.814 221 A HN 0.474 nan 8.150 nan 0.000 0.444 222 L N -1.064 120.199 121.223 0.068 0.000 2.093 222 L HA -0.154 4.176 4.340 -0.016 0.000 0.208 222 L C 2.537 179.453 176.870 0.075 0.000 1.085 222 L CA 1.057 55.940 54.840 0.071 0.000 0.755 222 L CB -0.465 41.647 42.059 0.089 0.000 0.904 222 L HN 0.491 nan 8.230 nan 0.000 0.435 223 L N 0.269 121.552 121.223 0.100 0.000 2.017 223 L HA -0.205 4.126 4.340 -0.016 0.000 0.208 223 L C 2.721 179.614 176.870 0.038 0.000 1.073 223 L CA 1.699 56.592 54.840 0.087 0.000 0.745 223 L CB -0.635 41.485 42.059 0.102 0.000 0.894 223 L HN 0.128 nan 8.230 nan 0.000 0.432 224 R N -0.583 119.925 120.500 0.014 0.000 2.083 224 R HA -0.183 4.148 4.340 -0.016 0.000 0.237 224 R C 2.448 178.754 176.300 0.010 0.000 1.137 224 R CA 1.813 57.913 56.100 -0.000 0.000 0.951 224 R CB -0.248 30.044 30.300 -0.014 0.000 0.851 224 R HN 0.361 nan 8.270 nan 0.000 0.434 225 R N -0.222 120.288 120.500 0.017 0.000 2.096 225 R HA -0.085 4.245 4.340 -0.016 0.000 0.235 225 R C 2.339 178.653 176.300 0.023 0.000 1.127 225 R CA 1.281 57.392 56.100 0.018 0.000 0.968 225 R CB -0.308 30.004 30.300 0.021 0.000 0.861 225 R HN 0.318 nan 8.270 nan 0.000 0.440 226 A N 0.976 123.814 122.820 0.031 0.000 1.902 226 A HA -0.139 4.172 4.320 -0.016 0.000 0.217 226 A C 1.985 179.583 177.584 0.023 0.000 1.181 226 A CA 1.095 53.152 52.037 0.033 0.000 0.623 226 A CB -0.297 18.730 19.000 0.044 0.000 0.818 226 A HN 0.087 nan 8.150 nan 0.000 0.443 227 L N 0.096 121.329 121.223 0.018 0.000 2.093 227 L HA -0.122 4.208 4.340 -0.016 0.000 0.208 227 L C 2.346 179.223 176.870 0.011 0.000 1.085 227 L CA 1.913 56.759 54.840 0.010 0.000 0.755 227 L CB -1.017 41.047 42.059 0.009 0.000 0.904 227 L HN 0.491 nan 8.230 nan 0.000 0.435 228 E N -0.691 119.515 120.200 0.011 0.000 2.153 228 E HA -0.265 4.076 4.350 -0.016 0.000 0.194 228 E C 2.077 178.686 176.600 0.015 0.000 0.988 228 E CA 0.937 57.343 56.400 0.009 0.000 0.811 228 E CB -0.095 29.609 29.700 0.006 0.000 0.746 228 E HN 0.376 nan 8.360 nan 0.000 0.466 229 K N 1.298 121.710 120.400 0.020 0.000 2.209 229 K HA -0.158 4.152 4.320 -0.016 0.000 0.204 229 K C 1.372 177.994 176.600 0.035 0.000 1.048 229 K CA 1.063 57.366 56.287 0.027 0.000 0.940 229 K CB 0.158 32.678 32.500 0.034 0.000 0.729 229 K HN 0.066 nan 8.250 nan 0.000 0.451 230 E N -0.996 119.224 120.200 0.032 0.000 2.489 230 E HA 0.026 4.367 4.350 -0.016 0.000 0.193 230 E C 0.578 177.199 176.600 0.035 0.000 1.057 230 E CA 0.421 56.845 56.400 0.040 0.000 0.866 230 E CB 0.505 30.212 29.700 0.011 0.000 0.916 230 E HN 0.607 nan 8.360 nan 0.000 0.500 231 G N 1.581 110.396 108.800 0.025 0.000 2.176 231 G HA2 -0.252 3.698 3.960 -0.016 0.000 0.232 231 G HA3 -0.252 3.698 3.960 -0.016 0.000 0.232 231 G C 0.267 175.177 174.900 0.015 0.000 0.986 231 G CA -0.360 44.753 45.100 0.021 0.000 0.643 231 G HN 0.209 nan 8.290 nan 0.000 0.522 232 I N 2.296 122.874 120.570 0.014 0.000 2.396 232 I HA 0.289 4.450 4.170 -0.016 0.000 0.289 232 I C 0.563 176.680 176.117 -0.000 0.000 1.056 232 I CA -0.696 60.609 61.300 0.008 0.000 1.365 232 I CB 0.631 38.637 38.000 0.010 0.000 1.407 232 I HN -0.069 nan 8.210 nan 0.000 0.509 233 R N 6.182 126.678 120.500 -0.007 0.000 2.248 233 R HA 0.362 4.693 4.340 -0.016 0.000 0.328 233 R C -0.800 175.489 176.300 -0.018 0.000 1.067 233 R CA -0.479 55.613 56.100 -0.013 0.000 0.924 233 R CB 0.689 30.978 30.300 -0.017 0.000 1.013 233 R HN 0.314 nan 8.270 nan 0.000 0.454 234 V N 5.321 125.225 119.914 -0.017 0.000 2.417 234 V HA 0.449 4.560 4.120 -0.016 0.000 0.291 234 V C 0.403 176.482 176.094 -0.025 0.000 1.024 234 V CA -0.793 61.494 62.300 -0.022 0.000 0.861 234 V CB 1.703 33.514 31.823 -0.019 0.000 0.985 234 V HN 0.579 nan 8.190 nan 0.000 0.436 235 R N 2.756 123.237 120.500 -0.031 0.000 2.422 235 R HA 0.515 4.845 4.340 -0.016 0.000 0.307 235 R C -0.012 176.265 176.300 -0.038 0.000 1.004 235 R CA -0.495 55.585 56.100 -0.034 0.000 0.882 235 R CB 1.807 32.085 30.300 -0.036 0.000 1.164 235 R HN 0.842 nan 8.270 nan 0.000 0.489 236 T N -1.119 113.412 114.554 -0.038 0.000 2.862 236 T HA 0.251 4.591 4.350 -0.016 0.000 0.276 236 T C 0.389 175.053 174.700 -0.059 0.000 0.974 236 T CA -0.903 61.173 62.100 -0.040 0.000 0.966 236 T CB 0.871 69.719 68.868 -0.034 0.000 1.072 236 T HN 0.623 nan 8.240 nan 0.000 0.538 237 K N 0.019 120.375 120.400 -0.074 0.000 3.035 237 K HA -0.143 4.167 4.320 -0.016 0.000 0.262 237 K C -0.517 175.980 176.600 -0.172 0.000 1.024 237 K CA 0.729 56.937 56.287 -0.132 0.000 0.748 237 K CB -2.189 30.252 32.500 -0.098 0.000 1.247 237 K HN 0.804 nan 8.250 nan 0.000 0.482 238 T N 0.387 114.850 114.554 -0.151 0.000 2.900 238 T HA 0.471 4.811 4.350 -0.016 0.000 0.295 238 T C -0.603 174.034 174.700 -0.105 0.000 1.044 238 T CA -1.038 60.985 62.100 -0.128 0.000 0.995 238 T CB 2.193 71.018 68.868 -0.072 0.000 1.072 238 T HN 0.302 nan 8.240 nan 0.000 0.473 239 K N 0.188 120.541 120.400 -0.079 0.000 2.443 239 K HA 0.894 5.204 4.320 -0.016 0.000 0.251 239 K C -1.341 175.279 176.600 0.032 0.000 0.972 239 K CA -1.211 55.084 56.287 0.013 0.000 0.833 239 K CB 2.127 34.668 32.500 0.068 0.000 1.317 239 K HN 0.579 nan 8.250 nan 0.000 0.441 240 A N 1.834 124.686 122.820 0.054 0.000 2.288 240 A HA 0.442 4.752 4.320 -0.016 0.000 0.320 240 A C 0.396 178.172 177.584 0.320 0.000 1.217 240 A CA -0.888 51.227 52.037 0.129 0.000 0.840 240 A CB 1.096 20.042 19.000 -0.091 0.000 1.179 240 A HN 0.535 nan 8.150 nan 0.000 0.504 241 V N 2.257 122.345 119.914 0.291 0.000 2.599 241 V HA 0.384 4.495 4.120 -0.016 0.000 0.245 241 V C 1.379 177.565 176.094 0.153 0.000 1.046 241 V CA 1.614 64.042 62.300 0.214 0.000 1.065 241 V CB -0.464 31.420 31.823 0.102 0.000 0.703 241 V HN 1.267 nan 8.190 nan 0.000 0.464 242 G N -1.122 107.736 108.800 0.097 0.000 2.340 242 G HA2 0.495 4.446 3.960 -0.016 0.000 0.299 242 G HA3 0.495 4.446 3.960 -0.016 0.000 0.299 242 G C -1.924 172.911 174.900 -0.109 0.000 1.291 242 G CA -0.027 44.870 45.100 -0.337 0.000 0.841 242 G HN 0.322 nan 8.290 nan 0.000 0.500 243 Y N -1.280 118.797 120.300 -0.372 0.000 2.670 243 Y HA 0.817 5.357 4.550 -0.015 0.000 0.334 243 Y C -1.075 174.760 175.900 -0.109 0.000 1.185 243 Y CA -1.228 56.789 58.100 -0.138 0.000 1.053 243 Y CB 1.219 39.646 38.460 -0.056 0.000 1.298 243 Y HN 0.868 nan 8.280 nan 0.000 0.459 244 E N 1.371 121.547 120.200 -0.041 0.000 2.256 244 E HA 0.354 4.694 4.350 -0.016 0.000 0.268 244 E C -1.703 174.942 176.600 0.075 0.000 0.877 244 E CA -1.257 55.056 56.400 -0.144 0.000 0.757 244 E CB 2.748 32.381 29.700 -0.111 0.000 1.183 244 E HN 0.646 nan 8.360 nan 0.000 0.418 245 K N 3.588 124.005 120.400 0.028 0.000 2.285 245 K HA 0.199 4.510 4.320 -0.016 0.000 0.286 245 K C -0.771 175.863 176.600 0.057 0.000 1.072 245 K CA -0.182 56.185 56.287 0.134 0.000 0.913 245 K CB 0.640 33.219 32.500 0.131 0.000 1.067 245 K HN 0.458 nan 8.250 nan 0.000 0.479 246 K N 2.657 123.114 120.400 0.095 0.000 2.316 246 K HA 0.175 4.486 4.320 -0.016 0.000 0.234 246 K C 0.599 177.241 176.600 0.069 0.000 1.054 246 K CA -0.888 55.416 56.287 0.028 0.000 0.879 246 K CB 1.259 33.702 32.500 -0.095 0.000 1.252 246 K HN 0.351 nan 8.250 nan 0.000 0.471 247 K N 1.188 121.615 120.400 0.044 0.000 2.103 247 K HA -0.181 4.129 4.320 -0.016 0.000 0.207 247 K C 0.974 177.615 176.600 0.070 0.000 1.048 247 K CA 2.327 58.643 56.287 0.049 0.000 0.930 247 K CB 0.017 32.536 32.500 0.031 0.000 0.716 247 K HN 0.628 nan 8.250 nan 0.000 0.444 248 D N -1.257 119.209 120.400 0.109 0.000 2.339 248 D HA 0.098 4.728 4.640 -0.016 0.000 0.217 248 D C 0.762 177.114 176.300 0.087 0.000 1.050 248 D CA 0.660 54.720 54.000 0.100 0.000 0.856 248 D CB 0.620 41.490 40.800 0.116 0.000 0.922 248 D HN 0.360 nan 8.370 nan 0.000 0.518 249 G N -0.099 108.774 108.800 0.121 0.000 2.302 249 G HA2 0.080 4.030 3.960 -0.016 0.000 0.276 249 G HA3 0.080 4.030 3.960 -0.016 0.000 0.276 249 G C -1.639 173.360 174.900 0.166 0.000 1.316 249 G CA -0.761 44.387 45.100 0.081 0.000 0.988 249 G HN 0.145 nan 8.290 nan 0.000 0.479 250 L N 1.550 122.823 121.223 0.084 0.000 2.265 250 L HA 0.409 4.739 4.340 -0.016 0.000 0.288 250 L C 0.036 176.985 176.870 0.131 0.000 1.058 250 L CA -0.673 54.266 54.840 0.164 0.000 0.809 250 L CB 0.968 43.029 42.059 0.004 0.000 1.179 250 L HN 0.481 nan 8.230 nan 0.000 0.429 251 H N 3.691 122.834 119.070 0.122 0.000 2.741 251 H HA 0.268 4.815 4.556 -0.016 0.000 0.282 251 H C -0.569 174.841 175.328 0.137 0.000 1.122 251 H CA -0.547 55.554 56.048 0.089 0.000 1.293 251 H CB 1.467 31.261 29.762 0.054 0.000 1.415 251 H HN 0.290 nan 8.280 nan 0.000 0.472 252 V N 4.683 124.705 119.914 0.180 0.000 2.439 252 V HA 0.180 4.290 4.120 -0.016 0.000 0.282 252 V C 0.627 176.816 176.094 0.159 0.000 1.039 252 V CA -0.713 61.719 62.300 0.221 0.000 0.913 252 V CB 1.820 33.758 31.823 0.191 0.000 0.983 252 V HN 0.656 nan 8.190 nan 0.000 0.460 253 R N 4.911 125.513 120.500 0.171 0.000 2.221 253 R HA 0.591 4.921 4.340 -0.016 0.000 0.327 253 R C -1.250 175.118 176.300 0.113 0.000 1.033 253 R CA -0.441 55.727 56.100 0.113 0.000 0.887 253 R CB 0.526 30.876 30.300 0.083 0.000 1.057 253 R HN 0.700 nan 8.270 nan 0.000 0.455 254 L N 3.615 124.878 121.223 0.066 0.000 2.334 254 L HA 0.522 4.852 4.340 -0.016 0.000 0.272 254 L C 0.376 177.258 176.870 0.021 0.000 1.020 254 L CA -0.591 54.274 54.840 0.042 0.000 0.812 254 L CB 1.978 44.045 42.059 0.013 0.000 1.264 254 L HN 0.796 nan 8.230 nan 0.000 0.439 255 E N 0.033 120.235 120.200 0.004 0.000 4.510 255 E HA 0.002 4.342 4.350 -0.016 0.000 0.137 255 E C 0.028 176.596 176.600 -0.053 0.000 1.210 255 E CA -0.462 55.929 56.400 -0.016 0.000 0.746 255 E CB 0.136 29.833 29.700 -0.004 0.000 2.029 255 E HN 0.643 nan 8.360 nan 0.000 0.467 256 E N 1.390 121.444 120.200 -0.244 0.000 2.725 256 E HA -0.305 4.035 4.350 -0.016 0.000 0.291 256 E C 0.309 176.886 176.600 -0.040 0.000 1.382 256 E CA 1.584 57.931 56.400 -0.087 0.000 0.976 256 E CB -1.341 28.326 29.700 -0.055 0.000 0.812 256 E HN 0.640 nan 8.360 nan 0.000 0.440 257 G N -1.498 107.269 108.800 -0.054 0.000 2.788 257 G HA2 0.398 4.349 3.960 -0.016 0.000 0.686 257 G HA3 0.398 4.349 3.960 -0.016 0.000 0.686 257 G C 0.057 174.942 174.900 -0.025 0.000 1.147 257 G CA 0.082 45.169 45.100 -0.022 0.000 0.755 257 G HN 1.177 nan 8.290 nan 0.000 0.634 258 G N 0.485 109.275 108.800 -0.017 0.000 2.360 258 G HA2 0.620 4.570 3.960 -0.016 0.000 0.276 258 G HA3 0.620 4.570 3.960 -0.016 0.000 0.276 258 G C -0.811 174.083 174.900 -0.010 0.000 1.256 258 G CA -0.054 45.037 45.100 -0.016 0.000 0.890 258 G HN 0.974 nan 8.290 nan 0.000 0.486 259 E N 0.331 120.524 120.200 -0.011 0.000 2.414 259 E HA 0.416 4.756 4.350 -0.016 0.000 0.263 259 E C 0.761 177.359 176.600 -0.003 0.000 1.000 259 E CA 0.406 56.802 56.400 -0.006 0.000 0.914 259 E CB 0.904 30.600 29.700 -0.007 0.000 0.948 259 E HN 0.825 nan 8.360 nan 0.000 0.444 260 G N 1.501 110.303 108.800 0.003 0.000 2.476 260 G HA2 0.329 4.279 3.960 -0.016 0.000 0.286 260 G HA3 0.329 4.279 3.960 -0.016 0.000 0.286 260 G C -0.574 174.332 174.900 0.011 0.000 1.177 260 G CA -0.350 44.756 45.100 0.010 0.000 0.870 260 G HN 0.469 nan 8.290 nan 0.000 0.528 261 E N -0.007 120.201 120.200 0.015 0.000 2.278 261 E HA 0.261 4.601 4.350 -0.016 0.000 0.272 261 E C -0.991 175.623 176.600 0.023 0.000 0.890 261 E CA -0.561 55.847 56.400 0.013 0.000 0.770 261 E CB 1.993 31.694 29.700 0.002 0.000 1.212 261 E HN 0.501 nan 8.360 nan 0.000 0.415 262 E N 2.976 123.193 120.200 0.028 0.000 2.266 262 E HA 0.454 4.794 4.350 -0.016 0.000 0.277 262 E C -1.604 174.998 176.600 0.004 0.000 1.018 262 E CA -0.746 55.677 56.400 0.037 0.000 0.840 262 E CB 1.893 31.634 29.700 0.069 0.000 1.082 262 E HN 0.264 nan 8.360 nan 0.000 0.395 263 V N 4.694 124.601 119.914 -0.011 0.000 2.760 263 V HA 0.406 4.516 4.120 -0.016 0.000 0.309 263 V C -1.288 174.743 176.094 -0.106 0.000 1.077 263 V CA -0.611 61.658 62.300 -0.052 0.000 0.910 263 V CB 2.039 33.838 31.823 -0.041 0.000 1.008 263 V HN 0.493 nan 8.190 nan 0.000 0.424 264 V N 7.213 127.026 119.914 -0.169 0.000 2.370 264 V HA 0.733 4.843 4.120 -0.016 0.000 0.283 264 V C -0.019 175.980 176.094 -0.159 0.000 1.023 264 V CA -0.105 62.041 62.300 -0.256 0.000 0.857 264 V CB 1.379 32.958 31.823 -0.407 0.000 0.985 264 V HN 0.954 nan 8.190 nan 0.000 0.443 265 V N 0.945 120.776 119.914 -0.139 0.000 3.167 265 V HA 0.662 4.772 4.120 -0.016 0.000 0.310 265 V C 0.066 176.086 176.094 -0.124 0.000 1.207 265 V CA -0.617 61.606 62.300 -0.127 0.000 1.059 265 V CB 2.472 34.206 31.823 -0.149 0.000 1.079 265 V HN 0.585 nan 8.190 nan 0.000 0.446 266 D N -0.156 120.162 120.400 -0.137 0.000 2.301 266 D HA 0.200 4.831 4.640 -0.016 0.000 0.206 266 D C 0.103 176.265 176.300 -0.230 0.000 0.979 266 D CA 0.783 54.705 54.000 -0.129 0.000 0.874 266 D CB 0.514 41.264 40.800 -0.084 0.000 0.968 266 D HN 0.439 nan 8.370 nan 0.000 0.510 267 K N 0.509 120.694 120.400 -0.359 0.000 2.532 267 K HA 0.504 4.814 4.320 -0.016 0.000 0.265 267 K C -0.975 175.286 176.600 -0.565 0.000 0.948 267 K CA -0.770 55.147 56.287 -0.616 0.000 0.842 267 K CB 3.179 35.008 32.500 -1.118 0.000 1.392 267 K HN -0.257 nan 8.250 nan 0.000 0.436 268 V N 2.108 121.671 119.914 -0.586 0.000 2.540 268 V HA 0.416 4.526 4.120 -0.016 0.000 0.302 268 V C -0.914 174.971 176.094 -0.348 0.000 1.035 268 V CA -1.022 61.029 62.300 -0.415 0.000 0.873 268 V CB 1.877 33.497 31.823 -0.339 0.000 0.992 268 V HN 0.601 nan 8.190 nan 0.000 0.428 269 L N 6.482 127.561 121.223 -0.240 0.000 2.298 269 L HA 0.675 5.005 4.340 -0.016 0.000 0.284 269 L C -0.550 176.292 176.870 -0.047 0.000 1.013 269 L CA 0.001 54.807 54.840 -0.058 0.000 0.824 269 L CB 1.660 43.688 42.059 -0.051 0.000 1.221 269 L HN 0.419 nan 8.230 nan 0.000 0.418 270 V N 5.677 125.634 119.914 0.072 0.000 2.348 270 V HA 0.679 4.789 4.120 -0.016 0.000 0.270 270 V C 0.655 176.822 176.094 0.122 0.000 1.037 270 V CA 0.152 62.472 62.300 0.033 0.000 0.872 270 V CB 0.846 32.673 31.823 0.006 0.000 1.002 270 V HN 0.950 nan 8.190 nan 0.000 0.464 271 A N 4.362 127.207 122.820 0.042 0.000 3.253 271 A HA 0.492 4.802 4.320 -0.016 0.000 0.290 271 A C 0.617 178.219 177.584 0.029 0.000 0.950 271 A CA 0.026 52.096 52.037 0.056 0.000 0.986 271 A CB 0.680 19.705 19.000 0.041 0.000 1.104 271 A HN 1.022 nan 8.150 nan 0.000 0.481 272 V N -2.893 117.039 119.914 0.031 0.000 3.649 272 V HA 0.623 4.733 4.120 -0.016 0.000 0.275 272 V C 0.760 176.866 176.094 0.021 0.000 1.281 272 V CA 0.628 62.934 62.300 0.009 0.000 1.143 272 V CB -0.795 31.020 31.823 -0.014 0.000 0.892 272 V HN 1.512 nan 8.190 nan 0.000 0.441 273 G N 0.084 108.911 108.800 0.046 0.000 2.350 273 G HA2 0.314 4.264 3.960 -0.016 0.000 0.282 273 G HA3 0.314 4.264 3.960 -0.016 0.000 0.282 273 G C -1.471 173.467 174.900 0.064 0.000 1.314 273 G CA -0.883 44.247 45.100 0.050 0.000 0.915 273 G HN 0.336 nan 8.290 nan 0.000 0.499 274 R N -0.290 120.248 120.500 0.063 0.000 2.837 274 R HA 0.691 5.021 4.340 -0.016 0.000 0.271 274 R C -0.898 175.412 176.300 0.017 0.000 0.993 274 R CA -0.917 55.215 56.100 0.052 0.000 0.931 274 R CB 2.263 32.600 30.300 0.062 0.000 1.206 274 R HN 0.684 nan 8.270 nan 0.000 0.474 275 K N 2.670 123.060 120.400 -0.017 0.000 2.413 275 K HA 0.393 4.703 4.320 -0.016 0.000 0.257 275 K C -2.376 174.146 176.600 -0.131 0.000 0.946 275 K CA -1.901 54.330 56.287 -0.094 0.000 0.823 275 K CB 1.806 34.278 32.500 -0.048 0.000 1.109 275 K HN 0.216 nan 8.250 nan 0.000 0.427 276 P HA 0.020 nan 4.420 nan 0.000 0.268 276 P C -1.024 176.203 177.300 -0.121 0.000 1.204 276 P CA 0.001 62.967 63.100 -0.223 0.000 0.768 276 P CB 0.534 31.951 31.700 -0.471 0.000 0.842 277 R N 1.964 122.436 120.500 -0.046 0.000 3.701 277 R HA 0.158 4.488 4.340 -0.016 0.000 0.210 277 R C 0.954 177.257 176.300 0.005 0.000 1.598 277 R CA 0.087 56.187 56.100 0.000 0.000 1.427 277 R CB -0.585 29.736 30.300 0.035 0.000 1.339 277 R HN 0.559 nan 8.270 nan 0.000 0.720 278 T N -3.311 111.235 114.554 -0.015 0.000 3.040 278 T HA 0.145 4.485 4.350 -0.016 0.000 0.266 278 T C 0.404 175.113 174.700 0.015 0.000 1.005 278 T CA -0.382 61.714 62.100 -0.006 0.000 0.906 278 T CB 0.461 69.309 68.868 -0.033 0.000 1.082 278 T HN 0.254 nan 8.240 nan 0.000 0.531 279 E N 1.008 121.224 120.200 0.026 0.000 2.266 279 E HA 0.507 4.848 4.350 -0.016 0.000 0.277 279 E C 0.789 177.438 176.600 0.081 0.000 1.018 279 E CA -0.355 56.066 56.400 0.035 0.000 0.840 279 E CB 1.068 30.777 29.700 0.015 0.000 1.082 279 E HN 0.366 nan 8.360 nan 0.000 0.395 280 G N 2.151 110.996 108.800 0.076 0.000 2.179 280 G HA2 -0.270 3.681 3.960 -0.016 0.000 0.257 280 G HA3 -0.270 3.681 3.960 -0.016 0.000 0.257 280 G C 0.386 175.411 174.900 0.208 0.000 1.010 280 G CA 0.499 45.667 45.100 0.113 0.000 0.736 280 G HN 0.441 nan 8.290 nan 0.000 0.513 281 L N -0.103 121.203 121.223 0.137 0.000 2.640 281 L HA 0.556 4.886 4.340 -0.016 0.000 0.230 281 L C 1.943 178.846 176.870 0.055 0.000 1.123 281 L CA 1.455 56.351 54.840 0.093 0.000 0.900 281 L CB -0.029 42.048 42.059 0.030 0.000 1.146 281 L HN 1.381 nan 8.230 nan 0.000 0.484 282 G N -0.488 108.348 108.800 0.061 0.000 2.143 282 G HA2 -0.304 3.646 3.960 -0.016 0.000 0.249 282 G HA3 -0.304 3.646 3.960 -0.016 0.000 0.249 282 G C 0.989 175.906 174.900 0.027 0.000 0.981 282 G CA 0.589 45.715 45.100 0.044 0.000 0.665 282 G HN 0.382 nan 8.290 nan 0.000 0.528 283 L N 0.642 121.879 121.223 0.022 0.000 2.131 283 L HA -0.061 4.269 4.340 -0.016 0.000 0.210 283 L C 2.857 179.735 176.870 0.013 0.000 1.092 283 L CA 1.838 56.686 54.840 0.014 0.000 0.759 283 L CB -0.372 41.694 42.059 0.011 0.000 0.903 283 L HN 0.577 nan 8.230 nan 0.000 0.435 284 E N 0.901 121.110 120.200 0.016 0.000 2.478 284 E HA -0.187 4.154 4.350 -0.016 0.000 0.198 284 E C 1.346 177.954 176.600 0.014 0.000 1.046 284 E CA 0.833 57.241 56.400 0.013 0.000 0.870 284 E CB -0.080 29.628 29.700 0.014 0.000 0.818 284 E HN 0.520 nan 8.360 nan 0.000 0.527 285 K N 0.096 120.506 120.400 0.017 0.000 2.352 285 K HA 0.258 4.568 4.320 -0.016 0.000 0.194 285 K C 1.643 178.252 176.600 0.014 0.000 1.038 285 K CA 0.603 56.900 56.287 0.017 0.000 1.023 285 K CB 0.595 33.109 32.500 0.023 0.000 0.840 285 K HN 0.132 nan 8.250 nan 0.000 0.519 286 A N 0.367 123.195 122.820 0.012 0.000 2.288 286 A HA 0.322 4.632 4.320 -0.016 0.000 0.216 286 A C 1.329 178.914 177.584 0.002 0.000 1.199 286 A CA 0.624 52.666 52.037 0.008 0.000 0.891 286 A CB 0.173 19.178 19.000 0.008 0.000 0.923 286 A HN 0.296 nan 8.150 nan 0.000 0.500 287 G N -1.026 107.775 108.800 0.002 0.000 2.141 287 G HA2 -0.182 3.768 3.960 -0.016 0.000 0.242 287 G HA3 -0.182 3.768 3.960 -0.016 0.000 0.242 287 G C 0.128 175.025 174.900 -0.005 0.000 0.982 287 G CA 0.092 45.191 45.100 -0.001 0.000 0.662 287 G HN 0.781 nan 8.290 nan 0.000 0.527 288 V N 1.612 121.524 119.914 -0.004 0.000 2.470 288 V HA 0.270 4.380 4.120 -0.016 0.000 0.276 288 V C 0.975 177.070 176.094 0.001 0.000 1.040 288 V CA -0.005 62.292 62.300 -0.006 0.000 1.008 288 V CB 1.082 32.903 31.823 -0.004 0.000 0.990 288 V HN 0.342 nan 8.190 nan 0.000 0.477 289 K N 3.848 124.248 120.400 0.000 0.000 2.298 289 K HA 0.554 4.865 4.320 -0.016 0.000 0.280 289 K C -0.744 175.866 176.600 0.016 0.000 1.032 289 K CA -0.338 55.953 56.287 0.007 0.000 0.958 289 K CB 1.403 33.906 32.500 0.005 0.000 0.978 289 K HN 0.448 nan 8.250 nan 0.000 0.472 290 V N 2.752 122.678 119.914 0.020 0.000 2.735 290 V HA 0.095 4.205 4.120 -0.016 0.000 0.310 290 V C -0.332 175.783 176.094 0.036 0.000 1.061 290 V CA -1.033 61.285 62.300 0.030 0.000 0.913 290 V CB 1.895 33.726 31.823 0.013 0.000 1.005 290 V HN 0.909 nan 8.190 nan 0.000 0.428 291 D N 2.768 123.206 120.400 0.063 0.000 2.433 291 D HA 0.102 4.732 4.640 -0.016 0.000 0.255 291 D C 1.276 177.605 176.300 0.049 0.000 1.226 291 D CA -0.299 53.740 54.000 0.066 0.000 1.015 291 D CB 0.484 41.345 40.800 0.102 0.000 1.091 291 D HN 0.565 nan 8.370 nan 0.000 0.527 292 E N 0.992 121.220 120.200 0.047 0.000 2.130 292 E HA -0.314 4.026 4.350 -0.016 0.000 0.196 292 E C 1.485 178.096 176.600 0.018 0.000 0.998 292 E CA 1.348 57.766 56.400 0.029 0.000 0.806 292 E CB -0.432 29.287 29.700 0.031 0.000 0.738 292 E HN 0.605 nan 8.360 nan 0.000 0.459 293 R N -0.236 120.294 120.500 0.049 0.000 2.299 293 R HA 0.141 4.471 4.340 -0.016 0.000 0.197 293 R C 1.390 177.571 176.300 -0.199 0.000 0.971 293 R CA 0.602 56.700 56.100 -0.005 0.000 1.030 293 R CB 0.143 30.551 30.300 0.179 0.000 0.932 293 R HN 0.474 nan 8.270 nan 0.000 0.477 294 G N 0.002 108.716 108.800 -0.143 0.000 2.179 294 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.220 294 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.220 294 G C -0.001 174.744 174.900 -0.259 0.000 0.990 294 G CA -0.629 44.342 45.100 -0.214 0.000 0.646 294 G HN 0.184 nan 8.290 nan 0.000 0.517 295 F N 0.998 120.944 119.950 -0.007 0.000 2.412 295 F HA 0.575 5.092 4.527 -0.016 0.000 0.348 295 F C 1.392 177.184 175.800 -0.014 0.000 1.102 295 F CA -0.772 57.220 58.000 -0.014 0.000 1.196 295 F CB 0.786 39.773 39.000 -0.021 0.000 1.144 295 F HN -0.052 nan 8.300 nan 0.000 0.541 296 I N 4.350 125.026 120.570 0.176 0.000 2.533 296 I HA 0.088 4.249 4.170 -0.016 0.000 0.284 296 I C 0.390 176.556 176.117 0.083 0.000 1.109 296 I CA -0.152 61.204 61.300 0.092 0.000 1.412 296 I CB 0.293 38.330 38.000 0.062 0.000 1.396 296 I HN 0.443 nan 8.210 nan 0.000 0.543 297 R N 6.158 126.690 120.500 0.053 0.000 2.421 297 R HA 0.332 4.662 4.340 -0.016 0.000 0.305 297 R C -0.507 175.799 176.300 0.009 0.000 1.039 297 R CA -0.166 55.952 56.100 0.030 0.000 1.003 297 R CB 0.572 30.885 30.300 0.021 0.000 0.959 297 R HN 0.562 nan 8.270 nan 0.000 0.427 298 V N -0.153 119.760 119.914 -0.001 0.000 3.078 298 V HA 0.504 4.614 4.120 -0.016 0.000 0.311 298 V C -0.616 175.473 176.094 -0.009 0.000 1.138 298 V CA -1.366 60.932 62.300 -0.004 0.000 1.007 298 V CB 2.149 33.976 31.823 0.007 0.000 1.045 298 V HN 0.822 nan 8.190 nan 0.000 0.432 299 N N 1.856 120.558 118.700 0.004 0.000 2.643 299 N HA 0.651 5.381 4.740 -0.016 0.000 0.305 299 N C 0.957 176.485 175.510 0.029 0.000 1.283 299 N CA -0.180 52.876 53.050 0.010 0.000 0.946 299 N CB 0.763 39.258 38.487 0.014 0.000 1.149 299 N HN 1.004 nan 8.380 nan 0.000 0.600 300 A N -0.798 122.047 122.820 0.042 0.000 2.121 300 A HA -0.060 4.251 4.320 -0.016 0.000 0.218 300 A C 1.729 179.385 177.584 0.119 0.000 1.154 300 A CA 0.846 52.930 52.037 0.078 0.000 0.679 300 A CB -0.640 18.400 19.000 0.066 0.000 0.795 300 A HN 0.625 nan 8.150 nan 0.000 0.458 301 R N -1.518 119.049 120.500 0.113 0.000 2.310 301 R HA 0.158 4.488 4.340 -0.016 0.000 0.202 301 R C 0.034 176.473 176.300 0.231 0.000 0.933 301 R CA 0.246 56.442 56.100 0.160 0.000 1.054 301 R CB 0.076 30.470 30.300 0.156 0.000 0.985 301 R HN 0.346 nan 8.270 nan 0.000 0.489 302 M N -0.473 119.232 119.600 0.174 0.000 2.939 302 M HA -0.191 4.279 4.480 -0.016 0.000 0.202 302 M C -0.918 175.519 176.300 0.228 0.000 0.592 302 M CA 1.011 56.423 55.300 0.186 0.000 0.749 302 M CB -2.502 30.221 32.600 0.205 0.000 2.692 302 M HN 0.193 nan 8.290 nan 0.000 0.382 303 E N 1.163 121.432 120.200 0.116 0.000 2.313 303 E HA 0.403 4.743 4.350 -0.016 0.000 0.276 303 E C 1.130 177.672 176.600 -0.098 0.000 1.031 303 E CA 0.287 56.613 56.400 -0.124 0.000 0.857 303 E CB 0.973 30.587 29.700 -0.143 0.000 1.040 303 E HN 0.445 nan 8.360 nan 0.000 0.408 304 T N -0.998 113.468 114.554 -0.148 0.000 2.833 304 T HA 0.062 4.402 4.350 -0.016 0.000 0.292 304 T C 1.400 176.051 174.700 -0.082 0.000 1.031 304 T CA -0.172 61.880 62.100 -0.079 0.000 0.937 304 T CB 0.881 69.711 68.868 -0.063 0.000 1.256 304 T HN 0.412 nan 8.240 nan 0.000 0.551 305 S N -1.085 114.584 115.700 -0.051 0.000 2.507 305 S HA 0.067 4.527 4.470 -0.016 0.000 0.235 305 S C 0.609 175.177 174.600 -0.053 0.000 0.988 305 S CA -0.191 57.983 58.200 -0.042 0.000 0.944 305 S CB -0.555 62.631 63.200 -0.023 0.000 0.762 305 S HN 0.563 nan 8.310 nan 0.000 0.526 306 V N 3.704 123.575 119.914 -0.070 0.000 2.347 306 V HA 0.398 4.509 4.120 -0.016 0.000 0.280 306 V C -2.538 173.487 176.094 -0.116 0.000 1.021 306 V CA -2.276 59.981 62.300 -0.071 0.000 0.847 306 V CB 1.013 32.805 31.823 -0.051 0.000 0.990 306 V HN 0.113 nan 8.190 nan 0.000 0.444 307 P HA 0.185 nan 4.420 nan 0.000 0.262 307 P C 1.035 178.259 177.300 -0.127 0.000 1.182 307 P CA 1.461 64.490 63.100 -0.119 0.000 0.761 307 P CB 0.588 32.252 31.700 -0.060 0.000 0.795 308 G N 1.265 109.940 108.800 -0.208 0.000 2.199 308 G HA2 -0.198 3.752 3.960 -0.016 0.000 0.254 308 G HA3 -0.198 3.752 3.960 -0.016 0.000 0.254 308 G C -0.055 174.767 174.900 -0.129 0.000 0.982 308 G CA -0.113 44.926 45.100 -0.100 0.000 0.632 308 G HN 0.537 nan 8.290 nan 0.000 0.529 309 V N 1.359 121.104 119.914 -0.283 0.000 2.409 309 V HA 0.715 4.825 4.120 -0.016 0.000 0.291 309 V C -0.315 175.598 176.094 -0.301 0.000 1.020 309 V CA -0.984 61.227 62.300 -0.149 0.000 0.848 309 V CB 1.048 32.829 31.823 -0.071 0.000 0.990 309 V HN 0.263 nan 8.190 nan 0.000 0.430 310 Y N 2.286 122.591 120.300 0.008 0.000 2.587 310 Y HA 0.860 5.400 4.550 -0.016 0.000 0.337 310 Y C 0.351 176.252 175.900 0.002 0.000 1.065 310 Y CA -0.972 57.133 58.100 0.008 0.000 1.126 310 Y CB 2.020 40.488 38.460 0.013 0.000 1.279 310 Y HN 0.685 nan 8.280 nan 0.000 0.489 311 A N 2.382 125.298 122.820 0.161 0.000 2.449 311 A HA 0.890 5.200 4.320 -0.016 0.000 0.302 311 A C -1.088 176.537 177.584 0.068 0.000 1.048 311 A CA -0.633 51.456 52.037 0.087 0.000 0.708 311 A CB 1.024 20.057 19.000 0.056 0.000 1.274 311 A HN 0.779 nan 8.150 nan 0.000 0.410 312 I N -1.286 119.307 120.570 0.038 0.000 3.279 312 I HA 0.927 5.087 4.170 -0.016 0.000 0.315 312 I C 0.549 176.658 176.117 -0.013 0.000 1.187 312 I CA -0.372 60.930 61.300 0.004 0.000 0.953 312 I CB 1.783 39.783 38.000 0.001 0.000 1.279 312 I HN 1.854 nan 8.210 nan 0.000 0.465 313 G N 2.347 111.118 108.800 -0.048 0.000 2.569 313 G HA2 -0.271 3.680 3.960 -0.016 0.000 0.259 313 G HA3 -0.271 3.680 3.960 -0.016 0.000 0.259 313 G C 0.082 174.975 174.900 -0.012 0.000 1.263 313 G CA 0.786 45.856 45.100 -0.050 0.000 0.928 313 G HN 0.870 nan 8.290 nan 0.000 0.572 314 D N 0.401 120.814 120.400 0.021 0.000 2.221 314 D HA 0.113 4.743 4.640 -0.016 0.000 0.204 314 D C 2.670 179.100 176.300 0.217 0.000 0.982 314 D CA 2.199 56.262 54.000 0.106 0.000 0.857 314 D CB -0.565 40.283 40.800 0.079 0.000 0.934 314 D HN 0.890 nan 8.370 nan 0.000 0.475 315 A N 0.138 123.036 122.820 0.129 0.000 2.066 315 A HA 0.194 4.505 4.320 -0.016 0.000 0.218 315 A C 2.145 179.866 177.584 0.228 0.000 1.157 315 A CA 1.514 53.632 52.037 0.134 0.000 0.670 315 A CB -0.177 18.854 19.000 0.051 0.000 0.804 315 A HN 0.226 nan 8.150 nan 0.000 0.453 316 A N -0.293 122.629 122.820 0.170 0.000 1.924 316 A HA 0.397 4.707 4.320 -0.016 0.000 0.211 316 A C 1.058 178.660 177.584 0.029 0.000 1.198 316 A CA 0.987 53.088 52.037 0.107 0.000 0.657 316 A CB 0.089 19.093 19.000 0.007 0.000 0.852 316 A HN 0.724 nan 8.150 nan 0.000 0.454 317 R N -2.897 117.508 120.500 -0.158 0.000 3.062 317 R HA 0.339 4.669 4.340 -0.016 0.000 0.279 317 R C -3.730 172.224 176.300 -0.577 0.000 1.003 317 R CA -1.345 54.364 56.100 -0.653 0.000 0.872 317 R CB 0.057 30.110 30.300 -0.412 0.000 1.280 317 R HN -0.095 nan 8.270 nan 0.000 0.516 318 P HA 0.314 nan 4.420 nan 0.000 0.278 318 P C -2.419 174.733 177.300 -0.248 0.000 1.266 318 P CA -1.314 61.575 63.100 -0.351 0.000 0.807 318 P CB 0.270 31.784 31.700 -0.309 0.000 1.094 319 P HA 0.126 nan 4.420 nan 0.000 0.274 319 P C -0.625 176.623 177.300 -0.086 0.000 1.231 319 P CA 0.132 63.182 63.100 -0.083 0.000 0.790 319 P CB 0.549 32.234 31.700 -0.025 0.000 0.951 320 L N 3.034 124.238 121.223 -0.032 0.000 2.399 320 L HA 0.309 4.639 4.340 -0.016 0.000 0.257 320 L C 0.228 177.080 176.870 -0.031 0.000 1.236 320 L CA -0.063 54.769 54.840 -0.012 0.000 1.144 320 L CB -0.809 41.278 42.059 0.047 0.000 1.379 320 L HN 0.201 nan 8.230 nan 0.000 0.414 321 L N 0.245 121.406 121.223 -0.103 0.000 2.370 321 L HA 0.578 4.909 4.340 -0.016 0.000 0.266 321 L C 1.115 177.845 176.870 -0.233 0.000 1.002 321 L CA -0.454 54.280 54.840 -0.176 0.000 0.818 321 L CB 1.982 43.832 42.059 -0.348 0.000 1.325 321 L HN 0.383 nan 8.230 nan 0.000 0.418 322 A N 0.906 123.637 122.820 -0.149 0.000 1.873 322 A HA -0.172 4.138 4.320 -0.016 0.000 0.215 322 A C 2.023 179.526 177.584 -0.135 0.000 1.186 322 A CA 1.626 53.608 52.037 -0.092 0.000 0.616 322 A CB -0.814 18.200 19.000 0.023 0.000 0.823 322 A HN 0.948 nan 8.150 nan 0.000 0.442 323 H N -0.137 118.913 119.070 -0.033 0.000 2.421 323 H HA -0.114 4.439 4.556 -0.004 0.000 0.298 323 H C 1.823 177.132 175.328 -0.032 0.000 1.087 323 H CA 1.531 57.545 56.048 -0.056 0.000 1.330 323 H CB -0.546 29.208 29.762 -0.013 0.000 1.388 323 H HN 0.628 nan 8.280 nan 0.000 0.526 324 K N 1.640 121.875 120.400 -0.275 0.000 2.025 324 K HA -0.034 4.276 4.320 -0.016 0.000 0.207 324 K C 2.531 179.106 176.600 -0.043 0.000 1.049 324 K CA 1.161 57.418 56.287 -0.050 0.000 0.933 324 K CB -0.194 32.215 32.500 -0.151 0.000 0.714 324 K HN 0.210 nan 8.250 nan 0.000 0.438 325 A N 1.442 124.180 122.820 -0.138 0.000 1.908 325 A HA -0.178 4.133 4.320 -0.016 0.000 0.218 325 A C 2.184 179.661 177.584 -0.179 0.000 1.181 325 A CA 1.922 53.879 52.037 -0.134 0.000 0.627 325 A CB -0.544 18.373 19.000 -0.139 0.000 0.818 325 A HN 0.410 nan 8.150 nan 0.000 0.445 326 M N -1.553 117.865 119.600 -0.303 0.000 2.080 326 M HA -0.171 4.299 4.480 -0.016 0.000 0.260 326 M C 2.359 178.492 176.300 -0.279 0.000 1.068 326 M CA 2.070 57.010 55.300 -0.601 0.000 1.109 326 M CB -0.284 31.771 32.600 -0.908 0.000 1.342 326 M HN 0.378 nan 8.290 nan 0.000 0.405 327 R N 0.945 121.383 120.500 -0.103 0.000 2.081 327 R HA -0.109 4.221 4.340 -0.016 0.000 0.235 327 R C 1.656 178.036 176.300 0.134 0.000 1.131 327 R CA 1.770 57.875 56.100 0.007 0.000 0.960 327 R CB -0.466 29.836 30.300 0.003 0.000 0.856 327 R HN 0.439 nan 8.270 nan 0.000 0.436 328 E N -1.162 119.149 120.200 0.185 0.000 2.153 328 E HA -0.093 4.247 4.350 -0.016 0.000 0.194 328 E C 1.820 178.460 176.600 0.067 0.000 0.988 328 E CA 1.098 57.600 56.400 0.170 0.000 0.811 328 E CB -0.240 29.486 29.700 0.043 0.000 0.746 328 E HN 0.605 nan 8.360 nan 0.000 0.466 329 G N 1.251 110.057 108.800 0.010 0.000 2.408 329 G HA2 -0.217 3.734 3.960 -0.016 0.000 0.217 329 G HA3 -0.217 3.734 3.960 -0.016 0.000 0.217 329 G C 1.573 176.479 174.900 0.010 0.000 1.150 329 G CA 0.363 45.461 45.100 -0.003 0.000 0.776 329 G HN 0.081 nan 8.290 nan 0.000 0.542 330 L N 0.381 121.627 121.223 0.039 0.000 2.056 330 L HA -0.055 4.275 4.340 -0.016 0.000 0.207 330 L C 2.816 179.693 176.870 0.012 0.000 1.078 330 L CA 0.431 55.291 54.840 0.032 0.000 0.749 330 L CB -0.433 41.653 42.059 0.044 0.000 0.901 330 L HN 0.104 nan 8.230 nan 0.000 0.433 331 I N 0.547 121.146 120.570 0.048 0.000 2.179 331 I HA -0.263 3.897 4.170 -0.016 0.000 0.242 331 I C 2.888 178.980 176.117 -0.042 0.000 1.088 331 I CA 1.735 63.070 61.300 0.058 0.000 1.357 331 I CB -1.498 36.601 38.000 0.165 0.000 1.051 331 I HN 0.183 nan 8.210 nan 0.000 0.409 332 A N 0.870 123.636 122.820 -0.092 0.000 1.902 332 A HA -0.131 4.179 4.320 -0.016 0.000 0.217 332 A C 2.580 179.893 177.584 -0.451 0.000 1.181 332 A CA 2.143 53.972 52.037 -0.347 0.000 0.623 332 A CB -0.837 18.029 19.000 -0.222 0.000 0.818 332 A HN 0.427 nan 8.150 nan 0.000 0.443 333 A N -0.223 122.465 122.820 -0.220 0.000 1.902 333 A HA -0.185 4.125 4.320 -0.016 0.000 0.217 333 A C 1.925 179.427 177.584 -0.137 0.000 1.181 333 A CA 1.697 53.637 52.037 -0.162 0.000 0.623 333 A CB -0.565 18.390 19.000 -0.075 0.000 0.818 333 A HN 0.641 nan 8.150 nan 0.000 0.443 334 E N -0.137 120.004 120.200 -0.098 0.000 2.077 334 E HA -0.169 4.171 4.350 -0.016 0.000 0.193 334 E C 1.673 178.236 176.600 -0.061 0.000 0.989 334 E CA 1.134 57.501 56.400 -0.055 0.000 0.800 334 E CB -0.183 29.506 29.700 -0.018 0.000 0.746 334 E HN 0.537 nan 8.360 nan 0.000 0.452 335 N N 0.579 119.213 118.700 -0.110 0.000 2.270 335 N HA -0.073 4.657 4.740 -0.016 0.000 0.181 335 N C 1.606 177.086 175.510 -0.049 0.000 1.016 335 N CA 1.047 54.067 53.050 -0.050 0.000 0.870 335 N CB -0.159 38.339 38.487 0.019 0.000 0.979 335 N HN 0.107 nan 8.380 nan 0.000 0.431 336 A N 0.680 123.363 122.820 -0.228 0.000 2.015 336 A HA 0.124 4.435 4.320 -0.016 0.000 0.219 336 A C 2.073 179.654 177.584 -0.004 0.000 1.163 336 A CA 1.465 53.450 52.037 -0.088 0.000 0.646 336 A CB -0.381 18.517 19.000 -0.171 0.000 0.806 336 A HN 0.272 nan 8.150 nan 0.000 0.448 337 A N -1.975 120.829 122.820 -0.026 0.000 2.238 337 A HA 0.423 4.733 4.320 -0.016 0.000 0.208 337 A C 1.728 179.321 177.584 0.016 0.000 1.177 337 A CA 1.191 53.227 52.037 -0.001 0.000 0.804 337 A CB -0.746 18.247 19.000 -0.010 0.000 0.823 337 A HN 1.767 nan 8.150 nan 0.000 0.482 338 G N -0.790 108.026 108.800 0.027 0.000 2.195 338 G HA2 -0.225 3.725 3.960 -0.016 0.000 0.224 338 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.224 338 G C 0.441 175.360 174.900 0.032 0.000 0.990 338 G CA 0.371 45.493 45.100 0.037 0.000 0.639 338 G HN 0.552 nan 8.290 nan 0.000 0.514 339 K N 0.228 120.642 120.400 0.023 0.000 2.273 339 K HA 0.487 4.798 4.320 -0.016 0.000 0.240 339 K C -0.770 175.850 176.600 0.034 0.000 1.056 339 K CA 0.109 56.409 56.287 0.023 0.000 0.910 339 K CB 0.224 32.733 32.500 0.014 0.000 1.196 339 K HN 0.149 nan 8.250 nan 0.000 0.509 340 D N 0.221 120.640 120.400 0.032 0.000 2.404 340 D HA 0.214 4.844 4.640 -0.016 0.000 0.267 340 D C -1.423 174.900 176.300 0.038 0.000 1.194 340 D CA -0.100 53.924 54.000 0.039 0.000 0.910 340 D CB 1.294 42.113 40.800 0.032 0.000 1.090 340 D HN 0.189 nan 8.370 nan 0.000 0.511 341 S N 0.942 116.671 115.700 0.049 0.000 2.607 341 S HA 0.961 5.422 4.470 -0.016 0.000 0.303 341 S C -0.654 173.989 174.600 0.072 0.000 1.086 341 S CA -0.804 57.430 58.200 0.057 0.000 0.995 341 S CB 1.955 65.193 63.200 0.063 0.000 1.084 341 S HN 0.448 nan 8.310 nan 0.000 0.507 342 A N 1.106 123.963 122.820 0.063 0.000 2.574 342 A HA 0.713 5.023 4.320 -0.016 0.000 0.297 342 A C -1.729 175.877 177.584 0.037 0.000 1.062 342 A CA -0.636 51.441 52.037 0.067 0.000 0.686 342 A CB 0.822 19.834 19.000 0.019 0.000 1.285 342 A HN 0.669 nan 8.150 nan 0.000 0.403 343 F N 2.357 122.287 119.950 -0.034 0.000 2.413 343 F HA 0.505 5.021 4.527 -0.017 0.000 0.359 343 F C 0.107 175.762 175.800 -0.242 0.000 1.122 343 F CA -0.089 57.877 58.000 -0.057 0.000 1.160 343 F CB 0.724 39.769 39.000 0.075 0.000 1.146 343 F HN 0.510 nan 8.300 nan 0.000 0.514 344 D N 6.112 126.093 120.400 -0.699 0.000 2.968 344 D HA 0.101 4.731 4.640 -0.016 0.000 0.301 344 D C -1.245 174.640 176.300 -0.692 0.000 1.226 344 D CA 0.083 53.822 54.000 -0.436 0.000 0.746 344 D CB -0.073 40.518 40.800 -0.347 0.000 1.278 344 D HN 0.398 nan 8.370 nan 0.000 0.544 348 V N 3.972 123.998 119.914 0.186 0.000 2.334 348 V HA 0.450 4.561 4.120 -0.016 0.000 0.281 348 V C -1.839 174.370 176.094 0.192 0.000 1.016 348 V CA -1.185 61.253 62.300 0.231 0.000 0.832 348 V CB 1.398 33.383 31.823 0.270 0.000 0.999 348 V HN 0.541 nan 8.190 nan 0.000 0.439 349 P HA 0.430 nan 4.420 nan 0.000 0.276 349 P C -0.700 176.742 177.300 0.238 0.000 1.252 349 P CA -0.297 62.857 63.100 0.090 0.000 0.802 349 P CB 1.544 33.212 31.700 -0.053 0.000 1.035 350 S N -0.494 115.325 115.700 0.198 0.000 2.541 350 S HA 0.672 5.132 4.470 -0.016 0.000 0.280 350 S C -0.836 173.926 174.600 0.270 0.000 1.112 350 S CA -0.670 57.717 58.200 0.312 0.000 0.925 350 S CB 1.217 64.648 63.200 0.384 0.000 1.067 350 S HN 0.232 nan 8.310 nan 0.000 0.479 351 V N 1.785 121.849 119.914 0.250 0.000 2.789 351 V HA 0.659 4.769 4.120 -0.016 0.000 0.311 351 V C -0.889 175.314 176.094 0.182 0.000 1.073 351 V CA -0.739 61.626 62.300 0.109 0.000 0.921 351 V CB 2.100 33.777 31.823 -0.243 0.000 1.009 351 V HN 0.883 nan 8.190 nan 0.000 0.426 352 V N 3.715 123.732 119.914 0.171 0.000 2.409 352 V HA 0.344 4.454 4.120 -0.016 0.000 0.291 352 V C -0.600 175.555 176.094 0.102 0.000 1.020 352 V CA -0.460 61.970 62.300 0.216 0.000 0.848 352 V CB 1.443 33.394 31.823 0.214 0.000 0.990 352 V HN 0.856 nan 8.190 nan 0.000 0.430 353 Y N 2.221 122.598 120.300 0.129 0.000 2.547 353 Y HA 0.119 4.661 4.550 -0.014 0.000 0.325 353 Y C 1.784 177.742 175.900 0.096 0.000 1.165 353 Y CA -0.458 57.707 58.100 0.108 0.000 1.300 353 Y CB -0.715 37.802 38.460 0.095 0.000 1.126 353 Y HN 0.750 nan 8.280 nan 0.000 0.513 354 T N -2.825 111.846 114.554 0.195 0.000 2.698 354 T HA 0.306 4.647 4.350 -0.016 0.000 0.295 354 T C 0.361 175.124 174.700 0.105 0.000 1.007 354 T CA -0.754 61.425 62.100 0.132 0.000 0.980 354 T CB 1.049 69.979 68.868 0.103 0.000 1.036 354 T HN 0.078 nan 8.240 nan 0.000 0.526 355 S N 2.852 118.590 115.700 0.062 0.000 2.707 355 S HA 0.454 4.914 4.470 -0.016 0.000 0.312 355 S C -2.385 172.233 174.600 0.030 0.000 1.116 355 S CA -1.011 57.217 58.200 0.046 0.000 1.078 355 S CB 1.172 64.386 63.200 0.023 0.000 0.997 355 S HN 0.677 nan 8.310 nan 0.000 0.477 356 P HA 0.193 nan 4.420 nan 0.000 0.272 356 P C -0.458 176.896 177.300 0.091 0.000 1.230 356 P CA -0.367 62.776 63.100 0.072 0.000 0.788 356 P CB 0.801 32.547 31.700 0.077 0.000 0.949 357 E N 0.043 120.287 120.200 0.074 0.000 2.345 357 E HA 0.272 4.612 4.350 -0.016 0.000 0.259 357 E C -0.963 175.720 176.600 0.139 0.000 1.117 357 E CA -0.211 56.232 56.400 0.071 0.000 0.913 357 E CB 0.793 30.476 29.700 -0.028 0.000 1.057 357 E HN 0.479 nan 8.360 nan 0.000 0.432 358 W N 0.303 121.578 121.300 -0.040 0.000 2.915 358 W HA 0.576 5.234 4.660 -0.005 0.000 0.337 358 W C -1.636 174.866 176.519 -0.027 0.000 1.102 358 W CA -0.353 56.990 57.345 -0.003 0.000 1.224 358 W CB 1.508 30.986 29.460 0.030 0.000 1.416 358 W HN 0.516 nan 8.180 nan 0.000 0.503 359 A N 3.335 125.714 122.820 -0.735 0.000 2.549 359 A HA 0.901 5.211 4.320 -0.016 0.000 0.297 359 A C -0.927 175.968 177.584 -1.148 0.000 1.061 359 A CA -0.335 51.310 52.037 -0.654 0.000 0.690 359 A CB 1.365 20.148 19.000 -0.362 0.000 1.287 359 A HN 1.266 nan 8.150 nan 0.000 0.402 360 G N -0.871 107.483 108.800 -0.743 0.000 2.718 360 G HA2 0.742 4.693 3.960 -0.016 0.000 0.295 360 G HA3 0.742 4.693 3.960 -0.016 0.000 0.295 360 G C -1.856 172.834 174.900 -0.349 0.000 1.421 360 G CA -0.197 44.517 45.100 -0.644 0.000 0.902 360 G HN 1.906 nan 8.290 nan 0.000 0.501 361 V N 0.305 119.891 119.914 -0.547 0.000 3.000 361 V HA 0.843 4.953 4.120 -0.016 0.000 0.300 361 V C 0.531 176.441 176.094 -0.308 0.000 1.251 361 V CA 1.388 63.526 62.300 -0.269 0.000 0.972 361 V CB 1.503 33.202 31.823 -0.207 0.000 1.065 361 V HN 2.825 nan 8.190 nan 0.000 0.431 362 G N 4.535 113.278 108.800 -0.095 0.000 2.545 362 G HA2 -0.103 3.847 3.960 -0.016 0.000 0.216 362 G HA3 -0.103 3.847 3.960 -0.016 0.000 0.216 362 G C -0.951 174.004 174.900 0.090 0.000 1.314 362 G CA -0.210 44.862 45.100 -0.046 0.000 0.906 362 G HN 1.294 nan 8.290 nan 0.000 0.563 363 L N 1.484 122.771 121.223 0.108 0.000 2.334 363 L HA 0.578 4.908 4.340 -0.016 0.000 0.277 363 L C 1.570 178.658 176.870 0.363 0.000 1.075 363 L CA -0.293 54.667 54.840 0.201 0.000 0.804 363 L CB 1.487 43.607 42.059 0.102 0.000 1.174 363 L HN 1.023 nan 8.230 nan 0.000 0.438 364 T N -2.186 112.548 114.554 0.300 0.000 2.754 364 T HA 0.153 4.493 4.350 -0.016 0.000 0.286 364 T C 0.908 175.667 174.700 0.099 0.000 0.997 364 T CA -0.636 61.534 62.100 0.116 0.000 0.982 364 T CB 1.067 69.899 68.868 -0.060 0.000 1.027 364 T HN 0.652 nan 8.240 nan 0.000 0.529 365 E N 0.056 120.279 120.200 0.037 0.000 2.085 365 E HA -0.194 4.147 4.350 -0.016 0.000 0.194 365 E C 2.100 178.737 176.600 0.061 0.000 0.994 365 E CA 1.122 57.558 56.400 0.059 0.000 0.801 365 E CB -0.074 29.648 29.700 0.036 0.000 0.743 365 E HN 0.782 nan 8.360 nan 0.000 0.453 366 E N 1.499 121.722 120.200 0.038 0.000 2.051 366 E HA -0.242 4.098 4.350 -0.016 0.000 0.192 366 E C 1.737 178.378 176.600 0.068 0.000 0.991 366 E CA 1.305 57.731 56.400 0.044 0.000 0.799 366 E CB 0.062 29.777 29.700 0.024 0.000 0.748 366 E HN 0.342 nan 8.360 nan 0.000 0.449 367 E N 0.204 120.452 120.200 0.080 0.000 2.106 367 E HA -0.134 4.206 4.350 -0.016 0.000 0.192 367 E C 2.068 178.753 176.600 0.142 0.000 0.984 367 E CA 0.916 57.378 56.400 0.103 0.000 0.806 367 E CB -0.134 29.634 29.700 0.113 0.000 0.750 367 E HN 0.331 nan 8.360 nan 0.000 0.458 368 A N 1.568 124.478 122.820 0.150 0.000 1.898 368 A HA -0.203 4.107 4.320 -0.016 0.000 0.216 368 A C 1.983 179.720 177.584 0.255 0.000 1.181 368 A CA 1.461 53.630 52.037 0.219 0.000 0.620 368 A CB -0.235 18.837 19.000 0.121 0.000 0.819 368 A HN 0.005 nan 8.150 nan 0.000 0.442 369 K N -0.439 120.056 120.400 0.157 0.000 2.057 369 K HA -0.067 4.243 4.320 -0.016 0.000 0.207 369 K C 2.233 178.891 176.600 0.096 0.000 1.049 369 K CA 1.448 57.807 56.287 0.121 0.000 0.931 369 K CB -0.147 32.402 32.500 0.081 0.000 0.714 369 K HN 0.391 nan 8.250 nan 0.000 0.440 370 R N -0.217 120.336 120.500 0.089 0.000 2.148 370 R HA 0.003 4.333 4.340 -0.016 0.000 0.227 370 R C 2.072 178.406 176.300 0.057 0.000 1.103 370 R CA 0.996 57.134 56.100 0.063 0.000 0.983 370 R CB -0.133 30.201 30.300 0.058 0.000 0.874 370 R HN 0.148 nan 8.270 nan 0.000 0.451 371 A N 0.055 122.935 122.820 0.101 0.000 2.168 371 A HA 0.115 4.426 4.320 -0.016 0.000 0.215 371 A C 1.556 179.081 177.584 -0.099 0.000 1.152 371 A CA 1.167 53.241 52.037 0.063 0.000 0.716 371 A CB -0.119 19.031 19.000 0.251 0.000 0.794 371 A HN 0.469 nan 8.150 nan 0.000 0.465 372 G N -2.920 105.854 108.800 -0.043 0.000 2.179 372 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.220 372 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.220 372 G C 0.098 174.933 174.900 -0.110 0.000 0.990 372 G CA 0.101 45.139 45.100 -0.104 0.000 0.646 372 G HN 0.434 nan 8.290 nan 0.000 0.517 373 Y N 0.935 121.259 120.300 0.041 0.000 2.357 373 Y HA 0.479 5.021 4.550 -0.013 0.000 0.340 373 Y C 1.093 177.023 175.900 0.051 0.000 1.260 373 Y CA -0.041 58.088 58.100 0.049 0.000 1.425 373 Y CB 0.576 39.071 38.460 0.059 0.000 1.326 373 Y HN -0.177 nan 8.280 nan 0.000 0.580 374 K N 2.412 122.952 120.400 0.234 0.000 2.184 374 K HA 0.222 4.532 4.320 -0.016 0.000 0.259 374 K C -1.022 175.673 176.600 0.158 0.000 1.119 374 K CA -0.295 56.081 56.287 0.148 0.000 0.991 374 K CB 0.088 32.657 32.500 0.114 0.000 1.522 374 K HN 0.375 nan 8.250 nan 0.000 0.405 375 V N 2.919 122.919 119.914 0.143 0.000 2.540 375 V HA 0.025 4.135 4.120 -0.016 0.000 0.297 375 V C 0.654 176.802 176.094 0.091 0.000 1.024 375 V CA 0.265 62.642 62.300 0.128 0.000 1.105 375 V CB 0.031 31.921 31.823 0.110 0.000 0.938 375 V HN 0.530 nan 8.190 nan 0.000 0.482 376 K N 3.874 124.349 120.400 0.124 0.000 2.502 376 K HA 0.783 5.093 4.320 -0.016 0.000 0.257 376 K C -1.296 175.396 176.600 0.153 0.000 0.938 376 K CA -0.687 55.605 56.287 0.009 0.000 0.819 376 K CB 2.462 34.832 32.500 -0.218 0.000 1.333 376 K HN 0.586 nan 8.250 nan 0.000 0.434 377 V N -0.994 118.942 119.914 0.038 0.000 3.040 377 V HA 0.940 5.050 4.120 -0.016 0.000 0.312 377 V C -0.463 175.725 176.094 0.156 0.000 1.115 377 V CA -0.651 61.762 62.300 0.187 0.000 0.998 377 V CB 1.753 33.649 31.823 0.122 0.000 1.042 377 V HN 0.815 nan 8.190 nan 0.000 0.433 378 G N 1.535 110.488 108.800 0.255 0.000 2.566 378 G HA2 0.733 4.684 3.960 -0.016 0.000 0.311 378 G HA3 0.733 4.684 3.960 -0.016 0.000 0.311 378 G C -1.207 173.778 174.900 0.142 0.000 1.322 378 G CA -0.940 44.274 45.100 0.190 0.000 0.969 378 G HN 0.837 nan 8.290 nan 0.000 0.490 379 K N 0.724 121.201 120.400 0.128 0.000 2.422 379 K HA 0.558 4.868 4.320 -0.016 0.000 0.251 379 K C -1.998 174.717 176.600 0.192 0.000 0.933 379 K CA -0.774 55.592 56.287 0.131 0.000 0.798 379 K CB 3.024 35.573 32.500 0.082 0.000 1.238 379 K HN 0.373 nan 8.250 nan 0.000 0.428 380 F N 4.336 124.301 119.950 0.024 0.000 2.562 380 F HA 0.358 4.872 4.527 -0.021 0.000 0.319 380 F C -2.559 173.255 175.800 0.024 0.000 1.154 380 F CA -2.134 55.880 58.000 0.024 0.000 0.931 380 F CB 1.716 40.725 39.000 0.016 0.000 1.198 380 F HN 0.301 nan 8.300 nan 0.000 0.444 381 P HA 0.195 nan 4.420 nan 0.000 0.285 381 P C 0.520 177.568 177.300 -0.419 0.000 1.259 381 P CA -0.220 62.665 63.100 -0.359 0.000 0.794 381 P CB 1.820 33.341 31.700 -0.298 0.000 0.940 382 L N 2.395 123.538 121.223 -0.134 0.000 2.456 382 L HA -0.119 4.212 4.340 -0.016 0.000 0.224 382 L C 2.385 179.217 176.870 -0.063 0.000 1.148 382 L CA 1.063 55.883 54.840 -0.034 0.000 0.825 382 L CB -0.689 41.388 42.059 0.030 0.000 0.937 382 L HN 0.415 nan 8.230 nan 0.000 0.450 383 A N 0.169 122.919 122.820 -0.116 0.000 2.067 383 A HA -0.030 4.280 4.320 -0.016 0.000 0.219 383 A C 2.198 179.722 177.584 -0.100 0.000 1.158 383 A CA 1.473 53.459 52.037 -0.084 0.000 0.661 383 A CB -0.287 18.663 19.000 -0.084 0.000 0.801 383 A HN 0.377 nan 8.150 nan 0.000 0.452 384 A N -0.797 121.904 122.820 -0.199 0.000 2.345 384 A HA 0.430 4.740 4.320 -0.016 0.000 0.225 384 A C 1.034 178.651 177.584 0.054 0.000 1.243 384 A CA 0.577 52.530 52.037 -0.140 0.000 0.875 384 A CB -0.315 18.491 19.000 -0.324 0.000 0.929 384 A HN 0.389 nan 8.150 nan 0.000 0.502 385 S N -0.333 115.416 115.700 0.082 0.000 2.438 385 S HA 0.453 4.914 4.470 -0.016 0.000 0.293 385 S C 1.431 176.059 174.600 0.047 0.000 1.141 385 S CA 0.033 58.330 58.200 0.162 0.000 1.080 385 S CB 1.004 64.320 63.200 0.192 0.000 0.978 385 S HN 0.458 nan 8.310 nan 0.000 0.479 386 G N 4.727 113.533 108.800 0.010 0.000 2.418 386 G HA2 -0.205 3.746 3.960 -0.016 0.000 0.217 386 G HA3 -0.205 3.746 3.960 -0.016 0.000 0.217 386 G C 1.489 176.366 174.900 -0.038 0.000 1.158 386 G CA 0.644 45.729 45.100 -0.025 0.000 0.771 386 G HN 0.661 nan 8.290 nan 0.000 0.545 387 R N 1.304 121.770 120.500 -0.056 0.000 2.081 387 R HA 0.067 4.397 4.340 -0.016 0.000 0.235 387 R C 2.757 179.052 176.300 -0.009 0.000 1.131 387 R CA 1.847 57.914 56.100 -0.054 0.000 0.960 387 R CB -1.042 29.223 30.300 -0.060 0.000 0.856 387 R HN 0.240 nan 8.270 nan 0.000 0.436 388 A N 0.316 123.146 122.820 0.018 0.000 1.940 388 A HA -0.149 4.161 4.320 -0.016 0.000 0.219 388 A C 2.084 179.691 177.584 0.038 0.000 1.176 388 A CA 1.591 53.649 52.037 0.035 0.000 0.631 388 A CB -0.683 18.345 19.000 0.046 0.000 0.814 388 A HN 0.359 nan 8.150 nan 0.000 0.446 389 L N 0.359 121.597 121.223 0.026 0.000 2.093 389 L HA -0.092 4.238 4.340 -0.016 0.000 0.208 389 L C 2.730 179.619 176.870 0.032 0.000 1.085 389 L CA 2.617 57.475 54.840 0.031 0.000 0.755 389 L CB -0.775 41.294 42.059 0.017 0.000 0.904 389 L HN 0.582 nan 8.230 nan 0.000 0.435 390 T N -3.540 111.018 114.554 0.008 0.000 3.051 390 T HA -0.094 4.246 4.350 -0.016 0.000 0.269 390 T C 1.524 176.227 174.700 0.005 0.000 1.127 390 T CA 0.900 62.994 62.100 -0.010 0.000 1.107 390 T CB -0.457 68.388 68.868 -0.038 0.000 0.898 390 T HN 0.340 nan 8.240 nan 0.000 0.517 391 L N 0.615 121.864 121.223 0.043 0.000 2.700 391 L HA 0.442 4.772 4.340 -0.016 0.000 0.234 391 L C 1.765 178.752 176.870 0.195 0.000 1.156 391 L CA 0.020 54.910 54.840 0.084 0.000 0.946 391 L CB -0.645 41.443 42.059 0.050 0.000 1.216 391 L HN 0.635 nan 8.230 nan 0.000 0.493 392 G N 0.358 109.267 108.800 0.182 0.000 2.596 392 G HA2 -0.261 3.690 3.960 -0.016 0.000 0.258 392 G HA3 -0.261 3.690 3.960 -0.016 0.000 0.258 392 G C 0.459 175.454 174.900 0.158 0.000 1.207 392 G CA -0.437 44.799 45.100 0.226 0.000 0.954 392 G HN 0.455 nan 8.290 nan 0.000 0.551 393 G N 0.390 109.294 108.800 0.174 0.000 2.368 393 G HA2 0.526 4.476 3.960 -0.016 0.000 0.233 393 G HA3 0.526 4.476 3.960 -0.016 0.000 0.233 393 G C 0.404 175.364 174.900 0.100 0.000 1.267 393 G CA 1.233 46.409 45.100 0.126 0.000 0.873 393 G HN 2.171 nan 8.290 nan 0.000 0.539 394 A N 2.351 125.213 122.820 0.070 0.000 3.370 394 A HA 0.592 4.902 4.320 -0.016 0.000 0.295 394 A C -0.175 177.431 177.584 0.038 0.000 1.030 394 A CA -0.421 51.647 52.037 0.052 0.000 0.883 394 A CB 0.660 19.683 19.000 0.038 0.000 1.191 394 A HN 0.637 nan 8.150 nan 0.000 0.507 395 E N 0.293 120.521 120.200 0.047 0.000 2.210 395 E HA 0.702 5.042 4.350 -0.016 0.000 0.266 395 E C 0.256 176.881 176.600 0.041 0.000 0.883 395 E CA 0.396 56.818 56.400 0.037 0.000 0.761 395 E CB 1.811 31.539 29.700 0.045 0.000 1.156 395 E HN 1.086 nan 8.360 nan 0.000 0.412 396 G N 2.275 111.093 108.800 0.031 0.000 2.362 396 G HA2 0.333 4.283 3.960 -0.016 0.000 0.288 396 G HA3 0.333 4.283 3.960 -0.016 0.000 0.288 396 G C -1.348 173.568 174.900 0.028 0.000 1.305 396 G CA -0.279 44.846 45.100 0.041 0.000 0.910 396 G HN 0.700 nan 8.290 nan 0.000 0.518 397 M N -1.947 117.678 119.600 0.042 0.000 2.694 397 M HA 0.764 5.235 4.480 -0.016 0.000 0.276 397 M C -1.909 174.429 176.300 0.063 0.000 1.167 397 M CA -1.053 54.276 55.300 0.048 0.000 0.849 397 M CB 1.964 34.587 32.600 0.038 0.000 1.705 397 M HN 0.835 nan 8.290 nan 0.000 0.504 398 V N 1.776 121.748 119.914 0.097 0.000 2.540 398 V HA 0.658 4.768 4.120 -0.016 0.000 0.302 398 V C -0.803 175.347 176.094 0.094 0.000 1.035 398 V CA -0.493 61.851 62.300 0.074 0.000 0.873 398 V CB 1.930 33.798 31.823 0.075 0.000 0.992 398 V HN 0.809 nan 8.190 nan 0.000 0.428 399 K N 3.920 124.374 120.400 0.089 0.000 2.397 399 K HA 0.752 5.063 4.320 -0.016 0.000 0.253 399 K C -1.207 175.457 176.600 0.107 0.000 0.932 399 K CA -0.521 55.839 56.287 0.123 0.000 0.795 399 K CB 2.174 34.772 32.500 0.164 0.000 1.159 399 K HN 0.603 nan 8.250 nan 0.000 0.424 400 V N 0.891 120.858 119.914 0.087 0.000 2.513 400 V HA 0.631 4.742 4.120 -0.016 0.000 0.299 400 V C -0.581 175.571 176.094 0.097 0.000 1.035 400 V CA -0.837 61.479 62.300 0.027 0.000 0.889 400 V CB 1.570 33.352 31.823 -0.069 0.000 0.988 400 V HN 0.389 nan 8.190 nan 0.000 0.440 401 V N 4.095 124.049 119.914 0.067 0.000 2.459 401 V HA 0.958 5.068 4.120 -0.016 0.000 0.295 401 V C 0.754 176.854 176.094 0.011 0.000 1.029 401 V CA 0.564 62.931 62.300 0.112 0.000 0.874 401 V CB 1.099 33.014 31.823 0.154 0.000 0.985 401 V HN 1.370 nan 8.190 nan 0.000 0.438 402 G N 2.268 111.140 108.800 0.119 0.000 2.727 402 G HA2 0.473 4.423 3.960 -0.016 0.000 0.289 402 G HA3 0.473 4.423 3.960 -0.016 0.000 0.289 402 G C -1.886 173.117 174.900 0.171 0.000 1.418 402 G CA -0.428 44.675 45.100 0.004 0.000 0.818 402 G HN 0.541 nan 8.290 nan 0.000 0.486 403 D N -0.392 120.078 120.400 0.117 0.000 2.232 403 D HA 0.146 4.776 4.640 -0.016 0.000 0.242 403 D C 0.875 177.346 176.300 0.285 0.000 1.093 403 D CA -0.319 53.801 54.000 0.200 0.000 0.845 403 D CB 2.202 43.125 40.800 0.206 0.000 1.124 403 D HN 0.537 nan 8.370 nan 0.000 0.467 404 E N 3.016 123.365 120.200 0.247 0.000 2.077 404 E HA -0.192 4.149 4.350 -0.016 0.000 0.193 404 E C 1.058 177.761 176.600 0.172 0.000 0.989 404 E CA 1.161 57.681 56.400 0.201 0.000 0.800 404 E CB 0.337 30.089 29.700 0.087 0.000 0.746 404 E HN 0.580 nan 8.360 nan 0.000 0.452 405 E N -0.625 119.661 120.200 0.143 0.000 2.072 405 E HA -0.134 4.207 4.350 -0.016 0.000 0.191 405 E C 2.074 178.743 176.600 0.115 0.000 0.985 405 E CA 1.717 58.185 56.400 0.112 0.000 0.801 405 E CB 0.052 29.808 29.700 0.094 0.000 0.750 405 E HN 0.396 nan 8.360 nan 0.000 0.452 406 T N -2.787 111.847 114.554 0.133 0.000 3.022 406 T HA 0.063 4.404 4.350 -0.016 0.000 0.250 406 T C 0.586 175.350 174.700 0.106 0.000 1.060 406 T CA 0.583 62.749 62.100 0.110 0.000 1.013 406 T CB 0.350 69.285 68.868 0.113 0.000 0.982 406 T HN 0.058 nan 8.240 nan 0.000 0.508 407 D N -0.711 119.777 120.400 0.146 0.000 3.077 407 D HA -0.141 4.489 4.640 -0.016 0.000 0.212 407 D C -0.314 175.980 176.300 -0.010 0.000 1.125 407 D CA 0.451 54.530 54.000 0.132 0.000 0.970 407 D CB -1.763 39.129 40.800 0.153 0.000 1.110 407 D HN 0.526 nan 8.370 nan 0.000 0.419 408 L N 0.682 121.904 121.223 -0.002 0.000 2.410 408 L HA 0.385 4.715 4.340 -0.016 0.000 0.273 408 L C -0.098 176.678 176.870 -0.156 0.000 1.152 408 L CA -0.255 54.547 54.840 -0.062 0.000 0.855 408 L CB 0.600 42.647 42.059 -0.020 0.000 1.129 408 L HN 0.222 nan 8.230 nan 0.000 0.463 409 L N 5.574 126.689 121.223 -0.179 0.000 2.410 409 L HA 0.198 4.528 4.340 -0.016 0.000 0.273 409 L C 0.306 177.057 176.870 -0.199 0.000 1.152 409 L CA 0.682 55.391 54.840 -0.219 0.000 0.855 409 L CB 0.563 42.506 42.059 -0.194 0.000 1.129 409 L HN 0.786 nan 8.230 nan 0.000 0.463 410 L N 4.175 125.276 121.223 -0.204 0.000 2.577 410 L HA 0.529 4.859 4.340 -0.016 0.000 0.225 410 L C 0.865 177.656 176.870 -0.132 0.000 1.053 410 L CA 0.306 55.017 54.840 -0.215 0.000 0.866 410 L CB 0.122 42.006 42.059 -0.292 0.000 1.132 410 L HN 0.785 nan 8.230 nan 0.000 0.486 411 G N -0.469 108.261 108.800 -0.115 0.000 2.632 411 G HA2 0.550 4.501 3.960 -0.016 0.000 0.292 411 G HA3 0.550 4.501 3.960 -0.016 0.000 0.292 411 G C -2.018 172.720 174.900 -0.270 0.000 1.465 411 G CA -0.327 44.669 45.100 -0.172 0.000 0.824 411 G HN -0.286 nan 8.290 nan 0.000 0.509 412 V N 0.309 119.853 119.914 -0.618 0.000 2.733 412 V HA 0.714 4.824 4.120 -0.016 0.000 0.306 412 V C -1.365 174.127 176.094 -1.004 0.000 1.084 412 V CA -0.678 61.301 62.300 -0.535 0.000 0.905 412 V CB 1.641 33.255 31.823 -0.348 0.000 1.010 412 V HN 0.642 nan 8.190 nan 0.000 0.424 413 F N 4.494 124.339 119.950 -0.174 0.000 2.547 413 F HA 0.751 5.270 4.527 -0.012 0.000 0.316 413 F C -0.169 175.449 175.800 -0.303 0.000 1.121 413 F CA -0.628 57.187 58.000 -0.310 0.000 0.911 413 F CB 1.906 40.803 39.000 -0.172 0.000 1.179 413 F HN 0.203 nan 8.300 nan 0.000 0.443 414 I N 3.404 123.761 120.570 -0.355 0.000 2.582 414 I HA 0.573 4.733 4.170 -0.016 0.000 0.292 414 I C -1.397 174.559 176.117 -0.268 0.000 1.066 414 I CA -1.137 60.018 61.300 -0.242 0.000 1.053 414 I CB 2.360 40.228 38.000 -0.219 0.000 1.241 414 I HN 0.332 nan 8.210 nan 0.000 0.421 415 V N 5.463 125.335 119.914 -0.070 0.000 2.525 415 V HA 1.004 5.114 4.120 -0.016 0.000 0.299 415 V C -0.199 175.919 176.094 0.041 0.000 1.034 415 V CA 0.397 62.720 62.300 0.038 0.000 0.863 415 V CB 1.208 33.131 31.823 0.166 0.000 0.999 415 V HN 1.056 nan 8.190 nan 0.000 0.423 416 G N 6.581 115.406 108.800 0.042 0.000 2.359 416 G HA2 0.249 4.199 3.960 -0.016 0.000 0.293 416 G HA3 0.249 4.199 3.960 -0.016 0.000 0.293 416 G C -3.468 171.449 174.900 0.028 0.000 1.300 416 G CA -0.342 44.782 45.100 0.040 0.000 0.888 416 G HN 0.657 nan 8.290 nan 0.000 0.541 417 P HA 0.185 nan 4.420 nan 0.000 0.268 417 P C -0.206 177.097 177.300 0.004 0.000 1.205 417 P CA 0.729 63.843 63.100 0.024 0.000 0.771 417 P CB 1.037 32.755 31.700 0.028 0.000 0.858 418 Q N 0.303 120.102 119.800 -0.002 0.000 2.468 418 Q HA -0.278 4.053 4.340 -0.016 0.000 0.256 418 Q C 1.357 177.323 176.000 -0.056 0.000 0.984 418 Q CA 1.333 57.124 55.803 -0.020 0.000 1.110 418 Q CB -2.721 26.011 28.738 -0.010 0.000 1.527 418 Q HN 0.713 nan 8.270 nan 0.000 0.535 419 A N 0.095 122.871 122.820 -0.072 0.000 1.917 419 A HA -0.064 4.247 4.320 -0.016 0.000 0.219 419 A C 2.201 179.688 177.584 -0.161 0.000 1.182 419 A CA 2.184 54.151 52.037 -0.117 0.000 0.633 419 A CB -0.830 18.093 19.000 -0.128 0.000 0.819 419 A HN 0.619 nan 8.150 nan 0.000 0.448 420 G N -0.929 107.755 108.800 -0.193 0.000 2.448 420 G HA2 -0.129 3.821 3.960 -0.016 0.000 0.219 420 G HA3 -0.129 3.821 3.960 -0.016 0.000 0.219 420 G C 1.328 176.139 174.900 -0.148 0.000 1.127 420 G CA 0.905 45.865 45.100 -0.234 0.000 0.766 420 G HN 0.531 nan 8.290 nan 0.000 0.552 421 E N 0.114 120.255 120.200 -0.099 0.000 2.250 421 E HA 0.106 4.447 4.350 -0.016 0.000 0.192 421 E C 2.519 179.076 176.600 -0.072 0.000 0.986 421 E CA 0.124 56.485 56.400 -0.065 0.000 0.849 421 E CB 0.032 29.712 29.700 -0.034 0.000 0.797 421 E HN 0.457 nan 8.360 nan 0.000 0.482 422 L N 0.127 121.300 121.223 -0.082 0.000 2.341 422 L HA 0.035 4.365 4.340 -0.016 0.000 0.214 422 L C 2.265 179.072 176.870 -0.105 0.000 1.115 422 L CA 0.058 54.852 54.840 -0.076 0.000 0.820 422 L CB -0.144 41.874 42.059 -0.068 0.000 0.944 422 L HN 0.033 nan 8.230 nan 0.000 0.452 423 I N 0.770 121.254 120.570 -0.142 0.000 2.614 423 I HA -0.171 3.989 4.170 -0.016 0.000 0.258 423 I C 2.523 178.553 176.117 -0.145 0.000 1.189 423 I CA 0.931 62.127 61.300 -0.173 0.000 1.462 423 I CB -0.196 37.674 38.000 -0.217 0.000 1.092 423 I HN 0.127 nan 8.210 nan 0.000 0.442 424 A N -0.408 122.340 122.820 -0.121 0.000 1.972 424 A HA -0.262 4.049 4.320 -0.016 0.000 0.219 424 A C 2.354 179.883 177.584 -0.091 0.000 1.169 424 A CA 1.829 53.803 52.037 -0.105 0.000 0.635 424 A CB -0.707 18.238 19.000 -0.092 0.000 0.810 424 A HN 0.573 nan 8.150 nan 0.000 0.446 425 E N -0.060 120.090 120.200 -0.082 0.000 2.077 425 E HA -0.139 4.201 4.350 -0.016 0.000 0.193 425 E C 2.116 178.669 176.600 -0.077 0.000 0.989 425 E CA 1.016 57.376 56.400 -0.068 0.000 0.800 425 E CB -0.233 29.443 29.700 -0.039 0.000 0.746 425 E HN 0.550 nan 8.360 nan 0.000 0.452 426 A N 1.185 123.944 122.820 -0.102 0.000 1.898 426 A HA -0.056 4.254 4.320 -0.016 0.000 0.216 426 A C 2.388 179.900 177.584 -0.119 0.000 1.181 426 A CA 1.663 53.623 52.037 -0.127 0.000 0.620 426 A CB -0.697 18.193 19.000 -0.183 0.000 0.819 426 A HN 0.406 nan 8.150 nan 0.000 0.442 427 A N -0.337 122.416 122.820 -0.112 0.000 1.877 427 A HA -0.061 4.249 4.320 -0.016 0.000 0.216 427 A C 2.142 179.685 177.584 -0.067 0.000 1.186 427 A CA 1.782 53.767 52.037 -0.087 0.000 0.620 427 A CB -0.669 18.282 19.000 -0.082 0.000 0.822 427 A HN 0.747 nan 8.150 nan 0.000 0.443 428 L N -0.185 120.996 121.223 -0.069 0.000 2.046 428 L HA -0.068 4.263 4.340 -0.016 0.000 0.208 428 L C 2.644 179.482 176.870 -0.053 0.000 1.077 428 L CA 2.223 57.029 54.840 -0.057 0.000 0.747 428 L CB -0.859 41.164 42.059 -0.060 0.000 0.896 428 L HN 0.351 nan 8.230 nan 0.000 0.432 429 A N -0.305 122.476 122.820 -0.063 0.000 1.883 429 A HA -0.208 4.102 4.320 -0.016 0.000 0.217 429 A C 2.277 179.823 177.584 -0.063 0.000 1.186 429 A CA 2.214 54.213 52.037 -0.064 0.000 0.624 429 A CB -1.012 17.942 19.000 -0.077 0.000 0.822 429 A HN 0.520 nan 8.150 nan 0.000 0.444 430 L N -0.688 120.493 121.223 -0.070 0.000 2.046 430 L HA -0.173 4.157 4.340 -0.016 0.000 0.208 430 L C 2.616 179.465 176.870 -0.035 0.000 1.077 430 L CA 1.296 56.100 54.840 -0.061 0.000 0.747 430 L CB -0.615 41.404 42.059 -0.066 0.000 0.896 430 L HN 0.359 nan 8.230 nan 0.000 0.432 431 E N -0.207 119.979 120.200 -0.024 0.000 2.153 431 E HA -0.159 4.181 4.350 -0.016 0.000 0.194 431 E C 2.027 178.622 176.600 -0.010 0.000 0.988 431 E CA 1.031 57.428 56.400 -0.003 0.000 0.811 431 E CB -0.069 29.637 29.700 0.010 0.000 0.746 431 E HN 0.432 nan 8.360 nan 0.000 0.466 432 M N -0.843 118.744 119.600 -0.021 0.000 2.561 432 M HA 0.138 4.609 4.480 -0.016 0.000 0.238 432 M C 0.914 177.201 176.300 -0.021 0.000 1.131 432 M CA 0.503 55.791 55.300 -0.021 0.000 1.046 432 M CB -0.252 32.331 32.600 -0.027 0.000 1.532 432 M HN 0.146 nan 8.290 nan 0.000 0.497 433 G N 1.591 110.376 108.800 -0.024 0.000 2.221 433 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.265 433 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.265 433 G C 0.355 175.236 174.900 -0.031 0.000 1.041 433 G CA 0.283 45.369 45.100 -0.023 0.000 0.807 433 G HN 0.778 nan 8.290 nan 0.000 0.502 434 A N -0.088 122.705 122.820 -0.044 0.000 2.425 434 A HA 0.727 5.037 4.320 -0.016 0.000 0.242 434 A C 1.100 178.644 177.584 -0.067 0.000 1.077 434 A CA 1.146 53.153 52.037 -0.050 0.000 0.781 434 A CB 0.299 19.265 19.000 -0.057 0.000 1.020 434 A HN 1.833 nan 8.150 nan 0.000 0.494 435 T N -0.345 114.174 114.554 -0.058 0.000 2.923 435 T HA 0.469 4.809 4.350 -0.016 0.000 0.281 435 T C 1.062 175.694 174.700 -0.113 0.000 0.995 435 T CA -0.886 61.171 62.100 -0.072 0.000 0.985 435 T CB 0.540 69.397 68.868 -0.019 0.000 1.114 435 T HN 0.295 nan 8.240 nan 0.000 0.548 436 L N 0.532 121.637 121.223 -0.197 0.000 2.131 436 L HA -0.057 4.274 4.340 -0.016 0.000 0.210 436 L C 2.775 179.633 176.870 -0.019 0.000 1.092 436 L CA 1.734 56.396 54.840 -0.298 0.000 0.759 436 L CB -1.950 39.614 42.059 -0.824 0.000 0.903 436 L HN 0.874 nan 8.230 nan 0.000 0.435 437 T N -0.709 113.923 114.554 0.129 0.000 2.746 437 T HA -0.153 4.187 4.350 -0.016 0.000 0.267 437 T C 1.499 176.226 174.700 0.043 0.000 1.039 437 T CA 1.221 63.401 62.100 0.134 0.000 1.142 437 T CB -0.075 68.827 68.868 0.056 0.000 0.866 437 T HN 0.307 nan 8.240 nan 0.000 0.444 438 D N 0.974 121.379 120.400 0.008 0.000 2.123 438 D HA -0.063 4.567 4.640 -0.016 0.000 0.196 438 D C 2.072 178.375 176.300 0.005 0.000 0.992 438 D CA 0.731 54.729 54.000 -0.003 0.000 0.833 438 D CB -0.353 40.435 40.800 -0.020 0.000 0.954 438 D HN 0.189 nan 8.370 nan 0.000 0.455 439 L N 1.045 122.262 121.223 -0.011 0.000 2.046 439 L HA -0.062 4.268 4.340 -0.016 0.000 0.208 439 L C 2.152 179.049 176.870 0.045 0.000 1.077 439 L CA 1.717 56.562 54.840 0.009 0.000 0.747 439 L CB -0.760 41.263 42.059 -0.061 0.000 0.896 439 L HN -0.050 nan 8.230 nan 0.000 0.432 440 A N -0.860 121.968 122.820 0.013 0.000 1.969 440 A HA -0.090 4.220 4.320 -0.016 0.000 0.218 440 A C 2.199 179.807 177.584 0.040 0.000 1.169 440 A CA 1.570 53.615 52.037 0.014 0.000 0.635 440 A CB -0.755 18.279 19.000 0.058 0.000 0.810 440 A HN 0.492 nan 8.150 nan 0.000 0.445 441 L N -0.131 121.118 121.223 0.043 0.000 2.291 441 L HA -0.033 4.298 4.340 -0.016 0.000 0.214 441 L C 0.542 177.437 176.870 0.041 0.000 1.120 441 L CA 0.298 55.157 54.840 0.031 0.000 0.799 441 L CB -0.685 41.383 42.059 0.014 0.000 0.925 441 L HN 0.158 nan 8.230 nan 0.000 0.446 442 T N 1.001 115.597 114.554 0.071 0.000 2.834 442 T HA 0.128 4.468 4.350 -0.016 0.000 0.298 442 T C 0.234 175.000 174.700 0.110 0.000 0.966 442 T CA -0.209 61.910 62.100 0.032 0.000 1.141 442 T CB 1.444 70.288 68.868 -0.040 0.000 0.905 442 T HN -0.196 nan 8.240 nan 0.000 0.535 443 V N 6.091 126.020 119.914 0.025 0.000 2.370 443 V HA 0.106 4.217 4.120 -0.016 0.000 0.257 443 V C 0.298 176.411 176.094 0.032 0.000 1.064 443 V CA -0.464 61.873 62.300 0.062 0.000 0.975 443 V CB -0.940 30.893 31.823 0.017 0.000 1.067 443 V HN 0.787 nan 8.190 nan 0.000 0.485 444 H N 5.277 124.336 119.070 -0.017 0.000 2.562 444 H HA 0.386 4.925 4.556 -0.029 0.000 0.352 444 H C -2.088 173.250 175.328 0.015 0.000 1.125 444 H CA -1.785 54.255 56.048 -0.012 0.000 1.379 444 H CB 0.245 29.992 29.762 -0.025 0.000 1.464 444 H HN 0.445 nan 8.280 nan 0.000 0.563 445 P HA 0.075 nan 4.420 nan 0.000 0.269 445 P C -0.779 176.598 177.300 0.128 0.000 1.209 445 P CA 0.080 63.231 63.100 0.086 0.000 0.776 445 P CB 0.464 32.185 31.700 0.034 0.000 0.876 446 H N 2.120 121.210 119.070 0.034 0.000 2.529 446 H HA 0.525 5.074 4.556 -0.011 0.000 0.348 446 H C -2.321 173.020 175.328 0.022 0.000 1.079 446 H CA -1.846 54.223 56.048 0.034 0.000 1.198 446 H CB 0.992 30.780 29.762 0.044 0.000 1.521 446 H HN 0.296 nan 8.280 nan 0.000 0.514 447 P HA 0.294 nan 4.420 nan 0.000 0.301 447 P C -1.299 175.871 177.300 -0.217 0.000 1.338 447 P CA -0.567 62.153 63.100 -0.633 0.000 0.834 447 P CB 1.714 33.009 31.700 -0.675 0.000 0.967 448 T N -1.052 113.435 114.554 -0.112 0.000 2.864 448 T HA 0.364 4.704 4.350 -0.016 0.000 0.299 448 T C 1.046 175.739 174.700 -0.011 0.000 1.166 448 T CA -0.895 61.181 62.100 -0.040 0.000 1.007 448 T CB 0.917 69.785 68.868 0.000 0.000 1.219 448 T HN 0.108 nan 8.240 nan 0.000 0.506 449 L N 1.370 122.593 121.223 0.001 0.000 2.217 449 L HA -0.011 4.319 4.340 -0.016 0.000 0.211 449 L C 3.038 179.916 176.870 0.013 0.000 1.107 449 L CA 1.385 56.235 54.840 0.017 0.000 0.783 449 L CB -0.536 41.532 42.059 0.014 0.000 0.919 449 L HN 0.958 nan 8.230 nan 0.000 0.442 450 S N -0.421 115.293 115.700 0.023 0.000 2.419 450 S HA -0.225 4.235 4.470 -0.016 0.000 0.235 450 S C 1.639 176.235 174.600 -0.007 0.000 1.019 450 S CA 1.152 59.383 58.200 0.052 0.000 0.982 450 S CB -0.354 62.923 63.200 0.128 0.000 0.789 450 S HN 0.491 nan 8.310 nan 0.000 0.490 451 E N 1.171 121.350 120.200 -0.035 0.000 2.209 451 E HA -0.094 4.246 4.350 -0.016 0.000 0.196 451 E C 2.051 178.453 176.600 -0.330 0.000 0.993 451 E CA 1.202 57.500 56.400 -0.170 0.000 0.819 451 E CB -0.282 29.396 29.700 -0.036 0.000 0.745 451 E HN 0.620 nan 8.360 nan 0.000 0.477 452 S N 0.669 116.242 115.700 -0.213 0.000 2.419 452 S HA -0.135 4.326 4.470 -0.016 0.000 0.233 452 S C 1.793 176.251 174.600 -0.237 0.000 1.016 452 S CA 0.718 58.780 58.200 -0.230 0.000 0.974 452 S CB -0.045 63.222 63.200 0.111 0.000 0.786 452 S HN 0.107 nan 8.310 nan 0.000 0.492 453 L N 0.975 122.061 121.223 -0.228 0.000 2.072 453 L HA 0.072 4.402 4.340 -0.016 0.000 0.205 453 L C 2.363 179.046 176.870 -0.312 0.000 1.079 453 L CA 1.445 56.159 54.840 -0.209 0.000 0.752 453 L CB -0.640 41.334 42.059 -0.141 0.000 0.906 453 L HN 0.335 nan 8.230 nan 0.000 0.436 454 M N -0.699 118.562 119.600 -0.564 0.000 2.086 454 M HA -0.234 4.237 4.480 -0.016 0.000 0.261 454 M C 2.121 178.215 176.300 -0.344 0.000 1.067 454 M CA 1.784 56.763 55.300 -0.535 0.000 1.116 454 M CB -0.075 32.050 32.600 -0.793 0.000 1.348 454 M HN 0.272 nan 8.290 nan 0.000 0.407 455 E N 0.025 119.956 120.200 -0.449 0.000 2.150 455 E HA -0.129 4.211 4.350 -0.016 0.000 0.193 455 E C 1.944 178.411 176.600 -0.223 0.000 0.985 455 E CA 1.045 57.168 56.400 -0.462 0.000 0.814 455 E CB -0.136 28.910 29.700 -1.090 0.000 0.752 455 E HN 0.651 nan 8.360 nan 0.000 0.466 456 A N 1.613 124.341 122.820 -0.154 0.000 1.930 456 A HA -0.059 4.251 4.320 -0.016 0.000 0.217 456 A C 2.390 179.973 177.584 -0.001 0.000 1.175 456 A CA 1.515 53.567 52.037 0.026 0.000 0.627 456 A CB -0.402 18.621 19.000 0.038 0.000 0.815 456 A HN 0.272 nan 8.150 nan 0.000 0.443 457 A N -0.455 122.312 122.820 -0.088 0.000 1.930 457 A HA -0.110 4.200 4.320 -0.016 0.000 0.217 457 A C 1.953 179.504 177.584 -0.055 0.000 1.175 457 A CA 1.493 53.454 52.037 -0.127 0.000 0.627 457 A CB -0.355 18.554 19.000 -0.151 0.000 0.815 457 A HN 0.468 nan 8.150 nan 0.000 0.443 458 E N -0.034 120.160 120.200 -0.011 0.000 2.106 458 E HA -0.118 4.222 4.350 -0.016 0.000 0.192 458 E C 2.331 178.989 176.600 0.096 0.000 0.984 458 E CA 1.132 57.571 56.400 0.065 0.000 0.806 458 E CB -0.445 29.255 29.700 -0.000 0.000 0.750 458 E HN 0.574 nan 8.360 nan 0.000 0.458 459 A N 0.878 123.749 122.820 0.085 0.000 1.972 459 A HA -0.172 4.139 4.320 -0.016 0.000 0.219 459 A C 2.009 179.651 177.584 0.097 0.000 1.169 459 A CA 1.020 53.122 52.037 0.108 0.000 0.635 459 A CB -0.788 18.300 19.000 0.147 0.000 0.810 459 A HN 0.294 nan 8.150 nan 0.000 0.446 460 F N 0.496 120.387 119.950 -0.100 0.000 2.161 460 F HA -0.199 4.319 4.527 -0.015 0.000 0.300 460 F C 1.863 177.575 175.800 -0.147 0.000 1.089 460 F CA 2.128 60.025 58.000 -0.172 0.000 1.282 460 F CB -0.320 38.487 39.000 -0.321 0.000 1.010 460 F HN 0.443 nan 8.300 nan 0.000 0.485 461 H N 0.365 119.578 119.070 0.238 0.000 2.524 461 H HA 0.149 4.696 4.556 -0.016 0.000 0.280 461 H C 0.164 175.515 175.328 0.038 0.000 1.018 461 H CA -0.136 55.988 56.048 0.127 0.000 1.165 461 H CB 0.093 29.951 29.762 0.159 0.000 1.411 461 H HN -0.092 nan 8.280 nan 0.000 0.569 462 K N 0.854 121.318 120.400 0.106 0.000 3.069 462 K HA -0.240 4.070 4.320 -0.016 0.000 0.267 462 K C 0.002 176.643 176.600 0.068 0.000 1.082 462 K CA 1.081 57.404 56.287 0.061 0.000 0.782 462 K CB -1.999 30.518 32.500 0.029 0.000 1.230 462 K HN 0.776 nan 8.250 nan 0.000 0.488 463 Q N -1.930 117.922 119.800 0.087 0.000 2.088 463 Q HA 0.507 4.837 4.340 -0.016 0.000 0.270 463 Q C 0.096 176.119 176.000 0.039 0.000 0.854 463 Q CA 0.000 55.838 55.803 0.057 0.000 1.104 463 Q CB 0.908 29.678 28.738 0.054 0.000 1.251 463 Q HN 0.250 nan 8.270 nan 0.000 0.436 464 A N 1.076 123.928 122.820 0.053 0.000 2.483 464 A HA 0.224 4.534 4.320 -0.016 0.000 0.238 464 A C 0.880 178.471 177.584 0.012 0.000 1.070 464 A CA -0.206 51.855 52.037 0.040 0.000 0.770 464 A CB 0.177 19.254 19.000 0.128 0.000 1.008 464 A HN 0.468 nan 8.150 nan 0.000 0.497 465 I N 0.733 121.257 120.570 -0.076 0.000 2.628 465 I HA -0.057 4.104 4.170 -0.016 0.000 0.255 465 I C 1.575 177.663 176.117 -0.049 0.000 1.119 465 I CA 1.489 62.709 61.300 -0.134 0.000 1.448 465 I CB -1.484 36.325 38.000 -0.319 0.000 1.133 465 I HN 0.847 nan 8.210 nan 0.000 0.438 466 H N 1.218 120.376 119.070 0.148 0.000 2.547 466 H HA 0.273 4.818 4.556 -0.018 0.000 0.266 466 H C 0.367 175.804 175.328 0.182 0.000 0.988 466 H CA -0.061 56.105 56.048 0.197 0.000 1.147 466 H CB 0.198 30.147 29.762 0.310 0.000 1.365 466 H HN 0.290 nan 8.280 nan 0.000 0.589 467 I N -2.852 117.867 120.570 0.249 0.000 3.006 467 I HA 0.314 4.474 4.170 -0.016 0.000 0.306 467 I C -1.095 175.079 176.117 0.095 0.000 1.250 467 I CA -1.399 59.984 61.300 0.138 0.000 0.996 467 I CB 2.312 40.376 38.000 0.108 0.000 1.261 467 I HN -0.176 nan 8.210 nan 0.000 0.442 468 L N 3.759 125.017 121.223 0.058 0.000 2.397 468 L HA 0.390 4.720 4.340 -0.016 0.000 0.271 468 L C 0.295 177.190 176.870 0.041 0.000 1.148 468 L CA -0.218 54.648 54.840 0.043 0.000 0.825 468 L CB 0.274 42.350 42.059 0.029 0.000 1.117 468 L HN 0.640 nan 8.230 nan 0.000 0.456 469 N N 0.000 118.722 118.700 0.037 0.000 1.763 469 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 469 N CA 0.000 53.070 53.050 0.033 0.000 0.885 469 N CB 0.000 38.509 38.487 0.037 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667