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 2jjf_1_A DATA FIRST_RESID 15 DATA SEQUENCE TTPDRVHEVL GRSMLVDGLD IVLDLTRSGG SYLVDAITGR RYLDMFTFVA DATA SEQUENCE SSALGMNPPA LVDDREFHAE LMQAALNKPS NSDVYSVAMA RFVETFARVL DATA SEQUENCE GDPALPHLFF VEGGALAVEN ALKAAFDWKS RHNQAHGIDP ALGTQVLHLR DATA SEQUENCE GAFHGRSGYT LSLTNTKPTI TARFPKFDWP RIDAPYMRPG LDEPAMAALE DATA SEQUENCE AEALRQARAA FETRPHDIAC FVAEPIQGEG GDRHFRPEFF AAMRELCDEF DATA SEQUENCE DALLIFDEVQ TGCGLTGTAW AYQQLDVAPD IVAFGKKTQV CGVMAGRRVD DATA SEQUENCE EVADNVFAVP SRLASTWGGN LTDMVRARRI LEVIEAEGLF ERAVQHGKYL DATA SEQUENCE RARLDELAAD FPAVVLDPRG RGLMCAFSLP TTADRDELIR QLWQRAVIVL DATA SEQUENCE PAGADTVRFR PPLTVSTAEI DAAIAAVRSA LPVVT 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.710 174.700 0.017 0.000 1.109 15 T CA 0.000 62.108 62.100 0.012 0.000 1.349 15 T CB 0.000 68.873 68.868 0.009 0.000 0.612 16 T N 4.509 119.077 114.554 0.023 0.000 2.943 16 T HA 0.648 5.001 4.350 0.005 0.000 0.284 16 T C -1.592 173.132 174.700 0.039 0.000 1.015 16 T CA -1.827 60.290 62.100 0.028 0.000 1.042 16 T CB 1.158 70.042 68.868 0.027 0.000 1.055 16 T HN 0.394 nan 8.240 nan 0.000 0.500 17 P HA -0.150 nan 4.420 nan 0.000 0.218 17 P C 1.120 178.470 177.300 0.084 0.000 1.154 17 P CA 1.318 64.456 63.100 0.064 0.000 0.872 17 P CB -0.006 31.732 31.700 0.064 0.000 0.790 18 D N -1.250 119.191 120.400 0.068 0.000 2.371 18 D HA -0.142 4.501 4.640 0.005 0.000 0.221 18 D C 1.420 177.763 176.300 0.072 0.000 0.986 18 D CA 0.739 54.779 54.000 0.067 0.000 0.899 18 D CB -0.383 40.444 40.800 0.045 0.000 0.902 18 D HN 0.228 nan 8.370 nan 0.000 0.530 19 R N 0.116 120.656 120.500 0.067 0.000 2.397 19 R HA 0.179 4.522 4.340 0.005 0.000 0.241 19 R C 1.979 178.320 176.300 0.067 0.000 0.914 19 R CA -0.115 56.022 56.100 0.061 0.000 1.071 19 R CB 0.654 30.977 30.300 0.039 0.000 1.116 19 R HN 0.049 nan 8.270 nan 0.000 0.524 20 V N 0.748 120.711 119.914 0.082 0.000 2.255 20 V HA -0.291 3.832 4.120 0.005 0.000 0.247 20 V C 2.145 178.242 176.094 0.005 0.000 1.051 20 V CA 1.773 64.092 62.300 0.031 0.000 1.018 20 V CB -0.546 31.283 31.823 0.010 0.000 0.641 20 V HN 0.434 nan 8.190 nan 0.000 0.445 21 H N -0.521 118.555 119.070 0.010 0.000 2.387 21 H HA -0.170 4.389 4.556 0.005 0.000 0.299 21 H C 2.418 177.747 175.328 0.003 0.000 1.090 21 H CA 1.767 57.818 56.048 0.005 0.000 1.332 21 H CB 0.138 29.903 29.762 0.005 0.000 1.386 21 H HN 0.585 nan 8.280 nan 0.000 0.516 22 E N 1.066 121.341 120.200 0.124 0.000 2.051 22 E HA -0.125 4.228 4.350 0.005 0.000 0.192 22 E C 2.342 178.964 176.600 0.036 0.000 0.991 22 E CA 1.160 57.599 56.400 0.066 0.000 0.799 22 E CB 0.170 29.902 29.700 0.053 0.000 0.748 22 E HN 0.107 nan 8.360 nan 0.000 0.449 23 V N 1.529 121.459 119.914 0.026 0.000 2.295 23 V HA -0.273 3.850 4.120 0.005 0.000 0.246 23 V C 2.550 178.643 176.094 -0.003 0.000 1.049 23 V CA 1.632 63.937 62.300 0.009 0.000 1.024 23 V CB -0.492 31.333 31.823 0.003 0.000 0.648 23 V HN 0.337 nan 8.190 nan 0.000 0.447 24 L N 0.458 121.671 121.223 -0.017 0.000 2.083 24 L HA -0.070 4.273 4.340 0.005 0.000 0.209 24 L C 2.630 179.493 176.870 -0.013 0.000 1.083 24 L CA 1.629 56.450 54.840 -0.031 0.000 0.752 24 L CB -1.155 40.860 42.059 -0.074 0.000 0.899 24 L HN 0.484 nan 8.230 nan 0.000 0.433 25 G N -0.184 108.618 108.800 0.004 0.000 2.470 25 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 25 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 25 G C 1.712 176.618 174.900 0.011 0.000 1.121 25 G CA 0.278 45.388 45.100 0.015 0.000 0.766 25 G HN 0.326 nan 8.290 nan 0.000 0.553 26 R N 0.063 120.568 120.500 0.008 0.000 2.189 26 R HA 0.061 4.404 4.340 0.005 0.000 0.223 26 R C 2.043 178.345 176.300 0.003 0.000 1.092 26 R CA 1.278 57.381 56.100 0.006 0.000 0.989 26 R CB 0.055 30.359 30.300 0.006 0.000 0.876 26 R HN 0.318 nan 8.270 nan 0.000 0.457 27 S N -0.766 114.934 115.700 0.000 0.000 2.593 27 S HA 0.269 4.742 4.470 0.005 0.000 0.235 27 S C 0.344 174.943 174.600 -0.001 0.000 1.059 27 S CA 0.004 58.203 58.200 -0.001 0.000 0.953 27 S CB 0.676 63.873 63.200 -0.004 0.000 0.897 27 S HN 0.074 nan 8.310 nan 0.000 0.507 28 M N 0.577 120.176 119.600 -0.002 0.000 2.618 28 M HA 0.535 5.019 4.480 0.005 0.000 0.281 28 M C -1.596 174.704 176.300 0.000 0.000 1.267 28 M CA -0.907 54.392 55.300 -0.002 0.000 0.845 28 M CB 1.263 33.857 32.600 -0.009 0.000 1.732 28 M HN -0.106 nan 8.290 nan 0.000 0.461 29 L N 1.750 122.975 121.223 0.003 0.000 2.418 29 L HA 0.308 4.651 4.340 0.005 0.000 0.274 29 L C -0.526 176.344 176.870 0.000 0.000 1.135 29 L CA 0.127 54.969 54.840 0.004 0.000 0.870 29 L CB 1.018 43.081 42.059 0.007 0.000 1.154 29 L HN 0.555 nan 8.230 nan 0.000 0.462 30 V N 6.298 126.216 119.914 0.007 0.000 2.217 30 V HA 0.327 4.450 4.120 0.005 0.000 0.264 30 V C 0.101 176.206 176.094 0.018 0.000 1.107 30 V CA -0.230 62.076 62.300 0.010 0.000 0.913 30 V CB 0.407 32.248 31.823 0.030 0.000 1.153 30 V HN 0.951 nan 8.190 nan 0.000 0.469 31 D N 3.416 123.813 120.400 -0.005 0.000 2.440 31 D HA 0.219 4.862 4.640 0.005 0.000 0.216 31 D C 0.805 177.076 176.300 -0.049 0.000 1.150 31 D CA 0.278 54.264 54.000 -0.024 0.000 0.832 31 D CB 0.785 41.569 40.800 -0.025 0.000 0.992 31 D HN 0.525 nan 8.370 nan 0.000 0.502 32 G N 0.621 109.399 108.800 -0.036 0.000 2.494 32 G HA2 0.443 4.406 3.960 0.005 0.000 0.270 32 G HA3 0.443 4.406 3.960 0.005 0.000 0.270 32 G C 0.185 175.021 174.900 -0.106 0.000 1.423 32 G CA -0.756 44.306 45.100 -0.064 0.000 1.055 32 G HN 0.167 nan 8.290 nan 0.000 0.536 33 L N -0.320 120.818 121.223 -0.142 0.000 2.452 33 L HA 0.107 4.450 4.340 0.005 0.000 0.267 33 L C 1.047 177.891 176.870 -0.044 0.000 1.188 33 L CA -0.447 54.240 54.840 -0.255 0.000 0.821 33 L CB 0.579 42.479 42.059 -0.264 0.000 1.102 33 L HN 0.413 nan 8.230 nan 0.000 0.470 34 D N 0.874 121.209 120.400 -0.108 0.000 2.310 34 D HA 0.005 4.648 4.640 0.005 0.000 0.212 34 D C 0.658 177.034 176.300 0.127 0.000 0.965 34 D CA 0.607 54.617 54.000 0.016 0.000 0.879 34 D CB -0.053 40.785 40.800 0.063 0.000 0.921 34 D HN 0.434 nan 8.370 nan 0.000 0.510 35 I N -2.352 118.340 120.570 0.203 0.000 2.970 35 I HA 0.313 4.486 4.170 0.005 0.000 0.310 35 I C -0.146 176.109 176.117 0.230 0.000 1.010 35 I CA -0.872 60.534 61.300 0.176 0.000 1.228 35 I CB 1.142 39.174 38.000 0.053 0.000 1.433 35 I HN -0.419 nan 8.210 nan 0.000 0.573 36 V N 4.346 124.367 119.914 0.178 0.000 2.409 36 V HA 0.290 4.413 4.120 0.005 0.000 0.291 36 V C 0.087 176.251 176.094 0.117 0.000 1.020 36 V CA -0.672 61.714 62.300 0.143 0.000 0.848 36 V CB 1.455 33.360 31.823 0.136 0.000 0.990 36 V HN 0.578 nan 8.190 nan 0.000 0.430 37 L N 4.242 125.532 121.223 0.112 0.000 2.477 37 L HA 0.208 4.551 4.340 0.005 0.000 0.272 37 L C 0.290 177.225 176.870 0.108 0.000 1.157 37 L CA 0.237 55.156 54.840 0.132 0.000 0.889 37 L CB 0.639 42.794 42.059 0.160 0.000 1.158 37 L HN 0.705 nan 8.230 nan 0.000 0.473 38 D N 5.307 125.775 120.400 0.114 0.000 2.352 38 D HA 0.075 4.718 4.640 0.005 0.000 0.245 38 D C 1.106 177.465 176.300 0.099 0.000 1.224 38 D CA -0.163 53.893 54.000 0.094 0.000 0.879 38 D CB 1.106 41.960 40.800 0.091 0.000 1.057 38 D HN 0.527 nan 8.370 nan 0.000 0.491 39 L N 2.614 123.884 121.223 0.078 0.000 2.275 39 L HA -0.105 4.238 4.340 0.005 0.000 0.215 39 L C 2.038 178.952 176.870 0.072 0.000 1.119 39 L CA 0.787 55.673 54.840 0.075 0.000 0.790 39 L CB -0.096 41.988 42.059 0.043 0.000 0.919 39 L HN 0.363 nan 8.230 nan 0.000 0.443 40 T N -1.317 113.275 114.554 0.063 0.000 2.983 40 T HA 0.017 4.370 4.350 0.005 0.000 0.250 40 T C 1.993 176.732 174.700 0.065 0.000 1.037 40 T CA 0.564 62.698 62.100 0.057 0.000 1.142 40 T CB 0.159 69.053 68.868 0.044 0.000 0.876 40 T HN 0.214 nan 8.240 nan 0.000 0.455 41 R N 1.100 121.641 120.500 0.069 0.000 2.246 41 R HA 0.257 4.600 4.340 0.005 0.000 0.199 41 R C 0.644 176.994 176.300 0.084 0.000 0.984 41 R CA -0.015 56.125 56.100 0.066 0.000 1.015 41 R CB 0.200 30.534 30.300 0.057 0.000 0.930 41 R HN 0.135 nan 8.270 nan 0.000 0.475 42 S N 0.122 115.887 115.700 0.108 0.000 2.568 42 S HA 0.380 4.853 4.470 0.005 0.000 0.282 42 S C 0.295 174.969 174.600 0.123 0.000 1.338 42 S CA 0.023 58.304 58.200 0.134 0.000 1.045 42 S CB 1.500 64.794 63.200 0.158 0.000 0.873 42 S HN 0.450 nan 8.310 nan 0.000 0.516 43 G N -0.044 108.840 108.800 0.140 0.000 2.733 43 G HA2 0.581 4.544 3.960 0.005 0.000 0.297 43 G HA3 0.581 4.544 3.960 0.005 0.000 0.297 43 G C 0.081 175.067 174.900 0.142 0.000 1.452 43 G CA 0.167 45.340 45.100 0.121 0.000 0.940 43 G HN 1.119 nan 8.290 nan 0.000 0.547 44 G N 1.308 110.166 108.800 0.096 0.000 2.629 44 G HA2 -0.221 3.742 3.960 0.005 0.000 0.313 44 G HA3 -0.221 3.742 3.960 0.005 0.000 0.313 44 G C 1.420 176.342 174.900 0.036 0.000 1.217 44 G CA 0.962 46.107 45.100 0.075 0.000 0.994 44 G HN 1.746 nan 8.290 nan 0.000 0.549 45 S N 0.665 116.372 115.700 0.012 0.000 2.671 45 S HA 0.416 4.889 4.470 0.005 0.000 0.220 45 S C -0.350 173.985 174.600 -0.442 0.000 0.951 45 S CA 0.430 58.504 58.200 -0.210 0.000 0.932 45 S CB -0.033 62.993 63.200 -0.289 0.000 0.777 45 S HN 0.412 nan 8.310 nan 0.000 0.508 46 Y N 0.832 121.151 120.300 0.032 0.000 2.350 46 Y HA 0.515 5.068 4.550 0.005 0.000 0.338 46 Y C -0.124 175.819 175.900 0.073 0.000 0.961 46 Y CA -1.009 57.124 58.100 0.055 0.000 1.100 46 Y CB 0.957 39.443 38.460 0.042 0.000 1.179 46 Y HN -0.028 nan 8.280 nan 0.000 0.454 47 L N 4.056 125.415 121.223 0.227 0.000 2.325 47 L HA 0.649 4.992 4.340 0.005 0.000 0.279 47 L C -0.659 176.367 176.870 0.260 0.000 1.054 47 L CA -1.171 53.797 54.840 0.213 0.000 0.804 47 L CB 1.255 43.420 42.059 0.177 0.000 1.200 47 L HN 0.309 nan 8.230 nan 0.000 0.436 48 V N 1.043 121.082 119.914 0.208 0.000 2.417 48 V HA 0.164 4.287 4.120 0.005 0.000 0.291 48 V C -0.351 175.849 176.094 0.176 0.000 1.024 48 V CA -0.626 61.789 62.300 0.191 0.000 0.861 48 V CB 1.815 33.718 31.823 0.133 0.000 0.985 48 V HN 0.668 nan 8.190 nan 0.000 0.436 49 D N 3.893 124.414 120.400 0.203 0.000 2.343 49 D HA 0.368 5.011 4.640 0.005 0.000 0.255 49 D C 0.957 177.333 176.300 0.126 0.000 1.187 49 D CA 0.236 54.334 54.000 0.163 0.000 0.875 49 D CB 1.911 42.839 40.800 0.213 0.000 1.136 49 D HN 0.601 nan 8.370 nan 0.000 0.469 50 A N 4.199 127.084 122.820 0.108 0.000 2.067 50 A HA -0.071 4.252 4.320 0.005 0.000 0.219 50 A C 2.094 179.725 177.584 0.077 0.000 1.158 50 A CA 0.725 52.813 52.037 0.086 0.000 0.661 50 A CB -0.438 18.609 19.000 0.078 0.000 0.801 50 A HN 0.757 nan 8.150 nan 0.000 0.452 51 I N -0.336 120.286 120.570 0.087 0.000 2.235 51 I HA -0.160 4.013 4.170 0.005 0.000 0.241 51 I C 2.707 178.863 176.117 0.064 0.000 1.085 51 I CA 1.854 63.198 61.300 0.074 0.000 1.378 51 I CB -0.253 37.794 38.000 0.078 0.000 1.076 51 I HN 0.486 nan 8.210 nan 0.000 0.415 52 T N -2.880 111.720 114.554 0.075 0.000 3.015 52 T HA 0.295 4.648 4.350 0.005 0.000 0.250 52 T C 1.622 176.351 174.700 0.048 0.000 1.057 52 T CA 0.510 62.645 62.100 0.058 0.000 1.066 52 T CB 0.647 69.553 68.868 0.063 0.000 0.959 52 T HN 0.493 nan 8.240 nan 0.000 0.488 53 G N 1.728 110.566 108.800 0.064 0.000 2.179 53 G HA2 -0.296 3.667 3.960 0.005 0.000 0.260 53 G HA3 -0.296 3.667 3.960 0.005 0.000 0.260 53 G C 0.176 175.100 174.900 0.040 0.000 0.977 53 G CA 0.143 45.274 45.100 0.050 0.000 0.641 53 G HN 0.843 nan 8.290 nan 0.000 0.533 54 R N 0.305 120.835 120.500 0.050 0.000 2.537 54 R HA 0.559 4.902 4.340 0.005 0.000 0.280 54 R C 0.492 176.809 176.300 0.028 0.000 1.058 54 R CA -0.051 56.037 56.100 -0.019 0.000 1.057 54 R CB 0.280 30.536 30.300 -0.073 0.000 0.973 54 R HN 0.219 nan 8.270 nan 0.000 0.438 55 R N 3.005 123.464 120.500 -0.067 0.000 2.349 55 R HA 0.286 4.629 4.340 0.005 0.000 0.299 55 R C -1.167 175.097 176.300 -0.061 0.000 1.027 55 R CA -0.126 55.998 56.100 0.041 0.000 0.958 55 R CB 0.843 31.134 30.300 -0.015 0.000 1.047 55 R HN 0.536 nan 8.270 nan 0.000 0.468 56 Y N 2.210 122.574 120.300 0.107 0.000 2.341 56 Y HA 0.329 4.882 4.550 0.005 0.000 0.338 56 Y C -0.338 175.593 175.900 0.051 0.000 0.965 56 Y CA -1.143 56.968 58.100 0.018 0.000 1.108 56 Y CB 1.503 39.913 38.460 -0.084 0.000 1.180 56 Y HN 0.361 nan 8.280 nan 0.000 0.458 57 L N 4.486 125.754 121.223 0.076 0.000 2.418 57 L HA 0.217 4.560 4.340 0.005 0.000 0.274 57 L C -0.318 176.512 176.870 -0.066 0.000 1.135 57 L CA 0.095 54.829 54.840 -0.176 0.000 0.870 57 L CB 0.150 42.144 42.059 -0.108 0.000 1.154 57 L HN 0.557 nan 8.230 nan 0.000 0.462 58 D N 5.852 126.165 120.400 -0.145 0.000 2.456 58 D HA 0.197 4.840 4.640 0.005 0.000 0.219 58 D C 0.006 176.308 176.300 0.002 0.000 1.126 58 D CA -0.143 53.849 54.000 -0.015 0.000 0.890 58 D CB 0.606 41.367 40.800 -0.065 0.000 1.025 58 D HN 0.477 nan 8.370 nan 0.000 0.511 59 M N 4.181 123.835 119.600 0.089 0.000 2.756 59 M HA 0.148 4.631 4.480 0.005 0.000 0.320 59 M C 0.152 176.533 176.300 0.135 0.000 1.245 59 M CA -0.200 55.170 55.300 0.117 0.000 0.972 59 M CB -0.331 32.380 32.600 0.185 0.000 1.327 59 M HN 0.473 nan 8.290 nan 0.000 0.505 60 F N 0.121 120.030 119.950 -0.068 0.000 2.729 60 F HA 0.115 4.645 4.527 0.005 0.000 0.304 60 F C 1.066 176.807 175.800 -0.098 0.000 1.008 60 F CA 0.953 58.908 58.000 -0.074 0.000 1.188 60 F CB 0.219 39.184 39.000 -0.058 0.000 0.980 60 F HN 0.271 nan 8.300 nan 0.000 0.627 61 T N 0.336 114.506 114.554 -0.640 0.000 3.639 61 T HA -0.330 4.023 4.350 0.005 0.000 0.386 61 T C -0.142 174.053 174.700 -0.841 0.000 0.764 61 T CA 0.617 62.289 62.100 -0.713 0.000 1.954 61 T CB -3.464 65.219 68.868 -0.307 0.000 1.755 61 T HN 0.795 nan 8.240 nan 0.000 0.715 62 F N -1.839 117.317 119.950 -1.324 0.000 2.969 62 F HA -0.162 4.367 4.527 0.005 0.000 0.273 62 F C 1.238 176.698 175.800 -0.567 0.000 0.986 62 F CA 0.272 57.729 58.000 -0.906 0.000 0.926 62 F CB -2.591 36.221 39.000 -0.312 0.000 0.887 62 F HN 1.084 nan 8.300 nan 0.000 0.816 63 V N -1.999 117.579 119.914 -0.561 0.000 5.767 63 V HA -0.093 4.030 4.120 0.005 0.000 0.311 63 V C 1.313 177.356 176.094 -0.085 0.000 0.532 63 V CA 0.928 63.161 62.300 -0.113 0.000 0.659 63 V CB -2.314 29.538 31.823 0.048 0.000 0.353 63 V HN 2.382 nan 8.190 nan 0.000 1.082 64 A N -0.579 122.152 122.820 -0.149 0.000 2.847 64 A HA -0.216 4.107 4.320 0.005 0.000 0.263 64 A C 1.635 179.215 177.584 -0.007 0.000 1.391 64 A CA 1.967 53.967 52.037 -0.062 0.000 0.866 64 A CB -1.976 17.020 19.000 -0.006 0.000 1.057 64 A HN 2.331 nan 8.150 nan 0.000 0.673 65 S N -1.482 114.219 115.700 0.002 0.000 2.556 65 S HA 0.501 4.974 4.470 0.005 0.000 0.216 65 S C 0.540 175.195 174.600 0.091 0.000 0.970 65 S CA 0.793 59.036 58.200 0.072 0.000 0.912 65 S CB 0.156 63.412 63.200 0.094 0.000 0.790 65 S HN 1.604 nan 8.310 nan 0.000 0.504 66 S N 0.699 116.432 115.700 0.054 0.000 2.448 66 S HA 0.723 5.196 4.470 0.005 0.000 0.320 66 S C 0.907 175.512 174.600 0.008 0.000 1.071 66 S CA -0.220 58.017 58.200 0.062 0.000 1.113 66 S CB 0.977 64.209 63.200 0.053 0.000 0.972 66 S HN 0.479 nan 8.310 nan 0.000 0.465 67 A N 4.875 127.708 122.820 0.023 0.000 1.930 67 A HA 0.228 4.551 4.320 0.005 0.000 0.215 67 A C 1.424 178.997 177.584 -0.018 0.000 1.176 67 A CA 0.822 52.860 52.037 0.002 0.000 0.632 67 A CB -0.253 18.752 19.000 0.007 0.000 0.819 67 A HN 0.792 nan 8.150 nan 0.000 0.445 68 L N -1.572 119.644 121.223 -0.013 0.000 2.766 68 L HA 0.392 4.735 4.340 0.005 0.000 0.242 68 L C 1.161 178.022 176.870 -0.016 0.000 1.136 68 L CA 0.140 54.965 54.840 -0.024 0.000 0.933 68 L CB -0.359 41.684 42.059 -0.027 0.000 1.241 68 L HN 0.581 nan 8.230 nan 0.000 0.522 69 G N 0.823 109.613 108.800 -0.016 0.000 2.681 69 G HA2 -0.210 3.753 3.960 0.005 0.000 0.220 69 G HA3 -0.210 3.753 3.960 0.005 0.000 0.220 69 G C -0.314 174.611 174.900 0.041 0.000 1.353 69 G CA -0.777 44.309 45.100 -0.023 0.000 0.872 69 G HN -0.099 nan 8.290 nan 0.000 0.557 70 M N 1.557 121.192 119.600 0.058 0.000 2.233 70 M HA 0.244 4.727 4.480 0.005 0.000 0.350 70 M C 1.012 177.371 176.300 0.099 0.000 1.176 70 M CA -0.141 55.231 55.300 0.120 0.000 1.150 70 M CB 0.267 32.952 32.600 0.142 0.000 1.530 70 M HN 0.740 nan 8.290 nan 0.000 0.459 71 N N 1.049 119.812 118.700 0.105 0.000 2.688 71 N HA -0.129 4.614 4.740 0.005 0.000 0.258 71 N C -2.440 173.116 175.510 0.077 0.000 1.016 71 N CA 0.293 53.399 53.050 0.094 0.000 0.747 71 N CB -1.476 37.066 38.487 0.093 0.000 0.895 71 N HN 0.396 nan 8.380 nan 0.000 0.543 72 P HA 0.096 nan 4.420 nan 0.000 0.268 72 P C -1.633 175.688 177.300 0.035 0.000 1.204 72 P CA -1.022 62.097 63.100 0.032 0.000 0.768 72 P CB 0.434 32.136 31.700 0.002 0.000 0.842 73 P HA -0.218 nan 4.420 nan 0.000 0.216 73 P C 1.404 178.711 177.300 0.011 0.000 1.150 73 P CA 2.083 65.197 63.100 0.023 0.000 0.843 73 P CB -0.356 31.349 31.700 0.008 0.000 0.787 74 A N -1.777 121.030 122.820 -0.021 0.000 2.070 74 A HA -0.129 4.194 4.320 0.005 0.000 0.220 74 A C 1.954 179.498 177.584 -0.068 0.000 1.159 74 A CA 1.387 53.392 52.037 -0.054 0.000 0.656 74 A CB -1.276 17.670 19.000 -0.089 0.000 0.800 74 A HN 0.109 nan 8.150 nan 0.000 0.453 75 L N -1.406 119.797 121.223 -0.033 0.000 2.200 75 L HA 0.025 4.368 4.340 0.005 0.000 0.200 75 L C 2.464 179.539 176.870 0.342 0.000 1.072 75 L CA 0.971 55.833 54.840 0.035 0.000 0.787 75 L CB -0.497 41.578 42.059 0.028 0.000 0.957 75 L HN 0.150 nan 8.230 nan 0.000 0.459 76 V N -0.303 119.764 119.914 0.253 0.000 2.343 76 V HA -0.238 3.885 4.120 0.005 0.000 0.247 76 V C 1.484 177.686 176.094 0.180 0.000 1.051 76 V CA 1.708 64.202 62.300 0.324 0.000 1.036 76 V CB -0.500 31.430 31.823 0.178 0.000 0.654 76 V HN 0.404 nan 8.190 nan 0.000 0.451 77 D N -0.579 119.853 120.400 0.053 0.000 2.340 77 D HA 0.027 4.670 4.640 0.005 0.000 0.220 77 D C 0.600 176.834 176.300 -0.109 0.000 1.039 77 D CA 0.343 54.315 54.000 -0.046 0.000 0.866 77 D CB -0.071 40.718 40.800 -0.019 0.000 0.913 77 D HN 0.359 nan 8.370 nan 0.000 0.523 78 D N 0.176 120.527 120.400 -0.082 0.000 2.456 78 D HA 0.163 4.806 4.640 0.005 0.000 0.219 78 D C 1.441 177.664 176.300 -0.128 0.000 1.126 78 D CA -0.148 53.836 54.000 -0.027 0.000 0.890 78 D CB 0.513 41.374 40.800 0.102 0.000 1.025 78 D HN -0.016 nan 8.370 nan 0.000 0.511 79 R N 3.339 123.736 120.500 -0.172 0.000 2.115 79 R HA -0.122 4.221 4.340 0.005 0.000 0.230 79 R C 1.889 178.183 176.300 -0.010 0.000 1.111 79 R CA 1.846 57.843 56.100 -0.172 0.000 0.976 79 R CB -0.976 29.261 30.300 -0.105 0.000 0.870 79 R HN 0.635 nan 8.270 nan 0.000 0.445 80 E N -1.031 119.192 120.200 0.038 0.000 2.072 80 E HA -0.118 4.235 4.350 0.005 0.000 0.191 80 E C 1.807 178.489 176.600 0.137 0.000 0.985 80 E CA 1.260 57.705 56.400 0.075 0.000 0.801 80 E CB -0.221 29.521 29.700 0.071 0.000 0.750 80 E HN 0.604 nan 8.360 nan 0.000 0.452 81 F N 0.990 120.972 119.950 0.054 0.000 2.171 81 F HA -0.181 4.349 4.527 0.005 0.000 0.300 81 F C 1.971 177.869 175.800 0.163 0.000 1.090 81 F CA 1.759 59.816 58.000 0.096 0.000 1.293 81 F CB -0.400 38.660 39.000 0.100 0.000 1.013 81 F HN 0.116 nan 8.300 nan 0.000 0.486 82 H N 0.207 119.189 119.070 -0.147 0.000 2.319 82 H HA -0.124 4.435 4.556 0.005 0.000 0.297 82 H C 2.414 177.608 175.328 -0.224 0.000 1.097 82 H CA 1.536 57.451 56.048 -0.222 0.000 1.285 82 H CB -1.090 28.635 29.762 -0.062 0.000 1.368 82 H HN 0.350 nan 8.280 nan 0.000 0.495 83 A N 0.739 123.561 122.820 0.004 0.000 1.902 83 A HA -0.204 4.119 4.320 0.005 0.000 0.217 83 A C 2.271 179.803 177.584 -0.088 0.000 1.181 83 A CA 1.873 53.890 52.037 -0.033 0.000 0.623 83 A CB -0.426 18.574 19.000 0.000 0.000 0.818 83 A HN 0.529 nan 8.150 nan 0.000 0.443 84 E N -0.789 119.347 120.200 -0.106 0.000 2.051 84 E HA -0.185 4.168 4.350 0.005 0.000 0.192 84 E C 1.952 178.427 176.600 -0.208 0.000 0.991 84 E CA 1.258 57.592 56.400 -0.109 0.000 0.799 84 E CB -0.258 29.425 29.700 -0.028 0.000 0.748 84 E HN 0.478 nan 8.360 nan 0.000 0.449 85 L N 0.484 121.447 121.223 -0.433 0.000 2.017 85 L HA -0.169 4.174 4.340 0.005 0.000 0.208 85 L C 2.302 179.011 176.870 -0.269 0.000 1.073 85 L CA 1.623 56.190 54.840 -0.454 0.000 0.745 85 L CB -0.363 41.218 42.059 -0.796 0.000 0.894 85 L HN 0.177 nan 8.230 nan 0.000 0.432 86 M N -0.617 118.844 119.600 -0.233 0.000 2.108 86 M HA -0.247 4.236 4.480 0.005 0.000 0.261 86 M C 2.238 178.471 176.300 -0.113 0.000 1.066 86 M CA 1.794 57.002 55.300 -0.154 0.000 1.107 86 M CB -0.576 31.953 32.600 -0.119 0.000 1.356 86 M HN 0.382 nan 8.290 nan 0.000 0.406 87 Q N -0.790 118.951 119.800 -0.099 0.000 2.096 87 Q HA -0.155 4.188 4.340 0.005 0.000 0.204 87 Q C 2.058 178.015 176.000 -0.071 0.000 0.982 87 Q CA 1.877 57.639 55.803 -0.068 0.000 0.850 87 Q CB -0.395 28.312 28.738 -0.050 0.000 0.901 87 Q HN 0.706 nan 8.270 nan 0.000 0.422 88 A N 0.633 123.398 122.820 -0.092 0.000 1.897 88 A HA 0.008 4.331 4.320 0.005 0.000 0.215 88 A C 2.217 179.738 177.584 -0.105 0.000 1.181 88 A CA 1.303 53.286 52.037 -0.090 0.000 0.620 88 A CB -0.573 18.368 19.000 -0.098 0.000 0.821 88 A HN 0.381 nan 8.150 nan 0.000 0.443 89 A N -0.461 122.287 122.820 -0.119 0.000 2.014 89 A HA 0.099 4.422 4.320 0.005 0.000 0.218 89 A C 2.063 179.585 177.584 -0.104 0.000 1.163 89 A CA 1.100 53.064 52.037 -0.122 0.000 0.652 89 A CB -0.488 18.433 19.000 -0.132 0.000 0.808 89 A HN 0.453 nan 8.150 nan 0.000 0.449 90 L N -0.414 120.757 121.223 -0.086 0.000 2.141 90 L HA -0.072 4.271 4.340 0.005 0.000 0.209 90 L C 0.553 177.387 176.870 -0.061 0.000 1.094 90 L CA 0.649 55.448 54.840 -0.067 0.000 0.763 90 L CB -0.269 41.758 42.059 -0.053 0.000 0.908 90 L HN 0.431 nan 8.230 nan 0.000 0.437 91 N N -0.676 117.986 118.700 -0.064 0.000 2.653 91 N HA 0.286 5.029 4.740 0.005 0.000 0.294 91 N C -0.804 174.656 175.510 -0.083 0.000 1.305 91 N CA -0.565 52.453 53.050 -0.053 0.000 0.827 91 N CB 1.859 40.330 38.487 -0.027 0.000 1.415 91 N HN -0.161 nan 8.380 nan 0.000 0.546 92 K N 1.202 121.563 120.400 -0.066 0.000 2.814 92 K HA 0.356 4.679 4.320 0.005 0.000 0.205 92 K C -2.723 173.890 176.600 0.022 0.000 1.093 92 K CA -1.169 55.039 56.287 -0.131 0.000 1.035 92 K CB 0.738 33.039 32.500 -0.331 0.000 1.220 92 K HN 0.282 nan 8.250 nan 0.000 0.576 93 P HA 0.046 nan 4.420 nan 0.000 0.272 93 P C -0.735 176.708 177.300 0.238 0.000 1.230 93 P CA -0.422 62.747 63.100 0.114 0.000 0.788 93 P CB 0.870 32.603 31.700 0.056 0.000 0.949 94 S N 0.990 116.819 115.700 0.215 0.000 2.701 94 S HA 0.112 4.585 4.470 0.005 0.000 0.317 94 S C 0.851 175.513 174.600 0.104 0.000 1.149 94 S CA -0.616 57.697 58.200 0.189 0.000 1.052 94 S CB -0.727 62.502 63.200 0.049 0.000 1.257 94 S HN 0.251 nan 8.310 nan 0.000 0.532 95 N N 2.845 121.631 118.700 0.142 0.000 2.443 95 N HA -0.121 4.622 4.740 0.005 0.000 0.184 95 N C 1.751 177.365 175.510 0.173 0.000 1.037 95 N CA 1.309 54.445 53.050 0.144 0.000 0.896 95 N CB -0.353 38.223 38.487 0.149 0.000 0.959 95 N HN 0.837 nan 8.380 nan 0.000 0.442 96 S N 0.004 115.781 115.700 0.128 0.000 2.447 96 S HA -0.025 4.448 4.470 0.005 0.000 0.233 96 S C 1.128 175.754 174.600 0.043 0.000 1.006 96 S CA 0.779 59.064 58.200 0.142 0.000 0.957 96 S CB 0.183 63.449 63.200 0.110 0.000 0.773 96 S HN 0.193 nan 8.310 nan 0.000 0.507 97 D N 0.446 120.792 120.400 -0.091 0.000 2.470 97 D HA 0.241 4.884 4.640 0.005 0.000 0.238 97 D C -0.228 175.807 176.300 -0.442 0.000 1.054 97 D CA 0.454 54.333 54.000 -0.202 0.000 0.896 97 D CB 0.848 41.583 40.800 -0.108 0.000 1.118 97 D HN 0.256 nan 8.370 nan 0.000 0.497 98 V N 2.486 122.167 119.914 -0.388 0.000 2.409 98 V HA 0.247 4.370 4.120 0.005 0.000 0.290 98 V C -1.028 174.925 176.094 -0.235 0.000 1.017 98 V CA -0.888 61.212 62.300 -0.333 0.000 0.841 98 V CB 0.927 32.681 31.823 -0.116 0.000 1.003 98 V HN -0.056 nan 8.190 nan 0.000 0.426 99 Y N 2.176 122.508 120.300 0.054 0.000 2.335 99 Y HA 0.754 5.307 4.550 0.005 0.000 0.323 99 Y C 0.860 176.788 175.900 0.047 0.000 1.224 99 Y CA -0.980 57.154 58.100 0.056 0.000 1.241 99 Y CB 1.732 40.230 38.460 0.063 0.000 1.235 99 Y HN 0.723 nan 8.280 nan 0.000 0.492 100 S N -1.254 114.581 115.700 0.224 0.000 2.618 100 S HA 0.487 4.960 4.470 0.005 0.000 0.277 100 S C 0.056 174.725 174.600 0.114 0.000 1.138 100 S CA -0.835 57.443 58.200 0.130 0.000 0.844 100 S CB 1.273 64.526 63.200 0.088 0.000 1.127 100 S HN 0.288 nan 8.310 nan 0.000 0.474 101 V N 1.376 121.340 119.914 0.084 0.000 2.343 101 V HA -0.144 3.979 4.120 0.005 0.000 0.247 101 V C 2.980 179.121 176.094 0.078 0.000 1.051 101 V CA 2.560 64.904 62.300 0.073 0.000 1.036 101 V CB -1.593 30.265 31.823 0.058 0.000 0.654 101 V HN 1.027 nan 8.190 nan 0.000 0.451 102 A N -0.456 122.407 122.820 0.072 0.000 1.908 102 A HA -0.314 4.009 4.320 0.005 0.000 0.218 102 A C 2.300 179.945 177.584 0.102 0.000 1.181 102 A CA 2.560 54.641 52.037 0.074 0.000 0.627 102 A CB -0.538 18.486 19.000 0.041 0.000 0.818 102 A HN 0.535 nan 8.150 nan 0.000 0.445 103 M N -0.507 119.154 119.600 0.100 0.000 2.099 103 M HA -0.108 4.375 4.480 0.005 0.000 0.262 103 M C 2.288 178.682 176.300 0.157 0.000 1.067 103 M CA 1.767 57.146 55.300 0.131 0.000 1.124 103 M CB -0.273 32.407 32.600 0.133 0.000 1.353 103 M HN 0.411 nan 8.290 nan 0.000 0.410 104 A N 0.708 123.594 122.820 0.109 0.000 1.902 104 A HA -0.178 4.145 4.320 0.005 0.000 0.217 104 A C 2.070 179.695 177.584 0.068 0.000 1.181 104 A CA 1.716 53.796 52.037 0.071 0.000 0.623 104 A CB -0.680 18.349 19.000 0.049 0.000 0.818 104 A HN 0.599 nan 8.150 nan 0.000 0.443 105 R N -1.788 118.765 120.500 0.089 0.000 2.081 105 R HA -0.139 4.204 4.340 0.005 0.000 0.235 105 R C 2.017 178.378 176.300 0.102 0.000 1.131 105 R CA 1.645 57.796 56.100 0.085 0.000 0.960 105 R CB -0.544 29.814 30.300 0.096 0.000 0.856 105 R HN 0.646 nan 8.270 nan 0.000 0.436 106 F N 1.230 121.188 119.950 0.013 0.000 2.102 106 F HA -0.188 4.342 4.527 0.005 0.000 0.298 106 F C 1.960 177.779 175.800 0.032 0.000 1.105 106 F CA 1.282 59.283 58.000 0.002 0.000 1.239 106 F CB -0.457 38.501 39.000 -0.070 0.000 0.991 106 F HN -0.287 nan 8.300 nan 0.000 0.474 107 V N 2.025 121.758 119.914 -0.302 0.000 2.295 107 V HA -0.321 3.802 4.120 0.005 0.000 0.246 107 V C 2.480 178.494 176.094 -0.133 0.000 1.049 107 V CA 2.325 64.441 62.300 -0.306 0.000 1.024 107 V CB -1.146 30.673 31.823 -0.007 0.000 0.648 107 V HN 0.606 nan 8.190 nan 0.000 0.447 108 E N 0.768 120.932 120.200 -0.060 0.000 2.106 108 E HA -0.253 4.100 4.350 0.005 0.000 0.192 108 E C 2.166 178.747 176.600 -0.031 0.000 0.984 108 E CA 1.805 58.193 56.400 -0.020 0.000 0.806 108 E CB -0.662 29.037 29.700 -0.001 0.000 0.750 108 E HN 0.615 nan 8.360 nan 0.000 0.458 109 T N -0.864 113.655 114.554 -0.059 0.000 2.857 109 T HA -0.158 4.195 4.350 0.005 0.000 0.266 109 T C 1.610 176.262 174.700 -0.080 0.000 1.048 109 T CA 0.805 62.871 62.100 -0.057 0.000 1.139 109 T CB -0.526 68.323 68.868 -0.031 0.000 0.874 109 T HN 0.291 nan 8.240 nan 0.000 0.455 110 F N 2.400 122.156 119.950 -0.323 0.000 2.065 110 F HA 0.007 4.537 4.527 0.005 0.000 0.298 110 F C 2.630 178.362 175.800 -0.114 0.000 1.112 110 F CA 1.558 59.387 58.000 -0.285 0.000 1.212 110 F CB -0.925 37.760 39.000 -0.526 0.000 0.975 110 F HN 0.292 nan 8.300 nan 0.000 0.476 111 A N 0.311 123.241 122.820 0.183 0.000 1.902 111 A HA -0.219 4.104 4.320 0.005 0.000 0.217 111 A C 2.417 180.016 177.584 0.024 0.000 1.181 111 A CA 1.766 53.885 52.037 0.136 0.000 0.623 111 A CB -0.869 18.194 19.000 0.106 0.000 0.818 111 A HN 0.477 nan 8.150 nan 0.000 0.443 112 R N -0.415 120.077 120.500 -0.014 0.000 2.062 112 R HA -0.088 4.255 4.340 0.005 0.000 0.231 112 R C 1.920 178.186 176.300 -0.058 0.000 1.136 112 R CA 2.007 58.088 56.100 -0.031 0.000 0.948 112 R CB -0.319 29.959 30.300 -0.037 0.000 0.845 112 R HN 0.347 nan 8.270 nan 0.000 0.430 113 V N 0.643 120.491 119.914 -0.111 0.000 2.446 113 V HA -0.098 4.025 4.120 0.005 0.000 0.244 113 V C 1.973 177.988 176.094 -0.133 0.000 1.039 113 V CA 1.255 63.476 62.300 -0.132 0.000 1.045 113 V CB -0.060 31.654 31.823 -0.182 0.000 0.681 113 V HN 0.307 nan 8.190 nan 0.000 0.459 114 L N -0.315 120.745 121.223 -0.272 0.000 2.731 114 L HA 0.418 4.761 4.340 0.005 0.000 0.240 114 L C 1.402 178.312 176.870 0.067 0.000 1.120 114 L CA 0.052 54.731 54.840 -0.269 0.000 0.913 114 L CB -0.146 41.475 42.059 -0.731 0.000 1.213 114 L HN 0.373 nan 8.230 nan 0.000 0.515 115 G N 0.113 108.927 108.800 0.023 0.000 2.554 115 G HA2 0.115 4.078 3.960 0.005 0.000 0.238 115 G HA3 0.115 4.078 3.960 0.005 0.000 0.238 115 G C -1.050 173.939 174.900 0.148 0.000 1.259 115 G CA 0.012 45.190 45.100 0.130 0.000 0.843 115 G HN 0.012 nan 8.290 nan 0.000 0.582 116 D N 1.447 121.929 120.400 0.137 0.000 2.492 116 D HA 0.294 4.937 4.640 0.005 0.000 0.248 116 D C -1.358 174.972 176.300 0.049 0.000 1.101 116 D CA -1.994 52.076 54.000 0.117 0.000 0.840 116 D CB 2.479 43.376 40.800 0.161 0.000 1.209 116 D HN 0.087 nan 8.370 nan 0.000 0.524 117 P HA -0.083 nan 4.420 nan 0.000 0.221 117 P C 0.890 178.177 177.300 -0.022 0.000 1.145 117 P CA 0.567 63.669 63.100 0.003 0.000 0.795 117 P CB 0.292 31.999 31.700 0.010 0.000 0.775 118 A N -0.575 122.237 122.820 -0.014 0.000 2.123 118 A HA 0.087 4.411 4.320 0.005 0.000 0.214 118 A C 1.445 178.980 177.584 -0.082 0.000 1.152 118 A CA 0.481 52.494 52.037 -0.040 0.000 0.728 118 A CB -0.661 18.323 19.000 -0.027 0.000 0.814 118 A HN 0.192 nan 8.150 nan 0.000 0.464 119 L N 0.425 121.596 121.223 -0.086 0.000 2.581 119 L HA 0.269 4.613 4.340 0.005 0.000 0.241 119 L C -1.903 174.871 176.870 -0.160 0.000 1.265 119 L CA -1.241 53.520 54.840 -0.132 0.000 0.954 119 L CB 1.403 43.389 42.059 -0.121 0.000 1.269 119 L HN 0.094 nan 8.230 nan 0.000 0.475 120 P HA -0.066 nan 4.420 nan 0.000 0.231 120 P C 0.171 177.268 177.300 -0.339 0.000 1.168 120 P CA 0.663 63.584 63.100 -0.299 0.000 0.779 120 P CB 0.202 31.678 31.700 -0.374 0.000 0.844 121 H N 0.888 119.832 119.070 -0.209 0.000 2.742 121 H HA 0.319 4.877 4.556 0.005 0.000 0.302 121 H C 0.392 175.540 175.328 -0.301 0.000 1.069 121 H CA -0.116 55.745 56.048 -0.311 0.000 1.446 121 H CB 0.678 30.020 29.762 -0.701 0.000 1.462 121 H HN 0.103 nan 8.280 nan 0.000 0.499 122 L N 3.983 125.178 121.223 -0.047 0.000 2.334 122 L HA 0.449 4.792 4.340 0.005 0.000 0.276 122 L C -0.621 176.189 176.870 -0.101 0.000 1.014 122 L CA -0.840 53.907 54.840 -0.156 0.000 0.815 122 L CB 1.693 43.636 42.059 -0.194 0.000 1.268 122 L HN 0.403 nan 8.230 nan 0.000 0.428 123 F N 2.457 122.113 119.950 -0.491 0.000 2.588 123 F HA 0.623 5.154 4.527 0.005 0.000 0.314 123 F C -1.592 173.881 175.800 -0.544 0.000 1.134 123 F CA -0.658 57.165 58.000 -0.296 0.000 0.961 123 F CB 1.468 40.497 39.000 0.049 0.000 1.239 123 F HN 0.105 nan 8.300 nan 0.000 0.448 124 F N 5.430 125.025 119.950 -0.592 0.000 2.522 124 F HA 0.858 5.389 4.527 0.005 0.000 0.324 124 F C -0.524 174.959 175.800 -0.529 0.000 1.077 124 F CA -1.186 56.602 58.000 -0.354 0.000 0.944 124 F CB 1.955 40.906 39.000 -0.081 0.000 1.175 124 F HN 0.422 nan 8.300 nan 0.000 0.468 125 V N 1.057 120.954 119.914 -0.029 0.000 3.242 125 V HA 0.365 4.488 4.120 0.005 0.000 0.298 125 V C -1.384 174.756 176.094 0.077 0.000 1.352 125 V CA -0.761 61.536 62.300 -0.004 0.000 1.052 125 V CB 2.499 34.352 31.823 0.049 0.000 1.101 125 V HN 0.785 nan 8.190 nan 0.000 0.446 126 E N 2.340 122.598 120.200 0.097 0.000 2.229 126 E HA 0.579 4.932 4.350 0.005 0.000 0.283 126 E C 0.023 176.678 176.600 0.090 0.000 1.030 126 E CA 0.518 56.973 56.400 0.091 0.000 0.836 126 E CB 1.328 31.093 29.700 0.107 0.000 1.068 126 E HN 1.397 nan 8.360 nan 0.000 0.401 127 G N 1.605 110.457 108.800 0.086 0.000 3.067 127 G HA2 -0.115 3.848 3.960 0.005 0.000 0.686 127 G HA3 -0.115 3.848 3.960 0.005 0.000 0.686 127 G C 0.552 175.505 174.900 0.088 0.000 1.119 127 G CA -0.592 44.559 45.100 0.086 0.000 0.790 127 G HN 0.638 nan 8.290 nan 0.000 0.605 128 G N 0.730 109.593 108.800 0.105 0.000 2.402 128 G HA2 0.282 4.245 3.960 0.005 0.000 0.216 128 G HA3 0.282 4.245 3.960 0.005 0.000 0.216 128 G C 2.094 177.048 174.900 0.089 0.000 1.162 128 G CA 2.457 47.625 45.100 0.113 0.000 0.777 128 G HN 2.009 nan 8.290 nan 0.000 0.539 129 A N 0.360 123.229 122.820 0.082 0.000 1.902 129 A HA 0.062 4.385 4.320 0.005 0.000 0.217 129 A C 2.318 179.936 177.584 0.056 0.000 1.181 129 A CA 1.376 53.446 52.037 0.055 0.000 0.623 129 A CB -0.399 18.621 19.000 0.033 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 L N -0.524 120.736 121.223 0.063 0.000 2.141 130 L HA -0.050 4.293 4.340 0.005 0.000 0.209 130 L C 2.891 179.805 176.870 0.073 0.000 1.094 130 L CA 1.585 56.470 54.840 0.075 0.000 0.763 130 L CB -1.024 41.087 42.059 0.087 0.000 0.908 130 L HN 0.406 nan 8.230 nan 0.000 0.437 131 A N -1.039 121.806 122.820 0.041 0.000 1.865 131 A HA -0.180 4.143 4.320 0.005 0.000 0.217 131 A C 2.353 179.917 177.584 -0.033 0.000 1.191 131 A CA 2.094 54.119 52.037 -0.021 0.000 0.623 131 A CB -0.976 17.957 19.000 -0.111 0.000 0.826 131 A HN 0.205 nan 8.150 nan 0.000 0.444 132 V N 0.250 120.156 119.914 -0.014 0.000 2.343 132 V HA -0.274 3.849 4.120 0.005 0.000 0.247 132 V C 2.427 178.493 176.094 -0.047 0.000 1.051 132 V CA 2.235 64.508 62.300 -0.045 0.000 1.036 132 V CB -0.905 30.908 31.823 -0.017 0.000 0.654 132 V HN 0.606 nan 8.190 nan 0.000 0.451 133 E N 0.155 120.375 120.200 0.034 0.000 2.118 133 E HA -0.216 4.137 4.350 0.005 0.000 0.195 133 E C 2.071 178.697 176.600 0.044 0.000 0.992 133 E CA 1.258 57.727 56.400 0.114 0.000 0.804 133 E CB -0.248 29.561 29.700 0.181 0.000 0.741 133 E HN 0.622 nan 8.360 nan 0.000 0.458 134 N N 0.437 119.137 118.700 0.001 0.000 2.270 134 N HA -0.082 4.661 4.740 0.005 0.000 0.181 134 N C 1.777 177.193 175.510 -0.157 0.000 1.016 134 N CA 0.856 53.853 53.050 -0.088 0.000 0.870 134 N CB 0.011 38.457 38.487 -0.068 0.000 0.979 134 N HN 0.082 nan 8.380 nan 0.000 0.431 135 A N 1.636 124.373 122.820 -0.138 0.000 1.902 135 A HA -0.071 4.252 4.320 0.005 0.000 0.217 135 A C 2.358 179.748 177.584 -0.323 0.000 1.181 135 A CA 0.876 52.799 52.037 -0.190 0.000 0.623 135 A CB -0.641 18.240 19.000 -0.199 0.000 0.818 135 A HN 0.162 nan 8.150 nan 0.000 0.443 136 L N -0.857 120.134 121.223 -0.386 0.000 2.017 136 L HA -0.204 4.139 4.340 0.005 0.000 0.208 136 L C 2.591 178.949 176.870 -0.853 0.000 1.073 136 L CA 1.812 56.208 54.840 -0.741 0.000 0.745 136 L CB -0.552 41.109 42.059 -0.663 0.000 0.894 136 L HN 0.343 nan 8.230 nan 0.000 0.432 137 K N 0.256 120.461 120.400 -0.325 0.000 2.063 137 K HA -0.186 4.137 4.320 0.005 0.000 0.208 137 K C 2.245 178.741 176.600 -0.174 0.000 1.048 137 K CA 1.476 57.716 56.287 -0.078 0.000 0.928 137 K CB -0.331 32.170 32.500 0.002 0.000 0.713 137 K HN 0.300 nan 8.250 nan 0.000 0.442 138 A N 1.448 124.108 122.820 -0.266 0.000 1.908 138 A HA -0.169 4.154 4.320 0.005 0.000 0.218 138 A C 2.367 179.870 177.584 -0.136 0.000 1.181 138 A CA 2.009 53.905 52.037 -0.235 0.000 0.627 138 A CB -0.737 18.161 19.000 -0.170 0.000 0.818 138 A HN 0.359 nan 8.150 nan 0.000 0.445 139 A N -1.108 121.544 122.820 -0.280 0.000 1.898 139 A HA 0.096 4.419 4.320 0.005 0.000 0.216 139 A C 1.898 179.427 177.584 -0.092 0.000 1.181 139 A CA 1.459 53.341 52.037 -0.258 0.000 0.620 139 A CB -0.698 18.012 19.000 -0.482 0.000 0.819 139 A HN 0.421 nan 8.150 nan 0.000 0.442 140 F N 0.378 120.264 119.950 -0.107 0.000 2.102 140 F HA -0.143 4.387 4.527 0.004 0.000 0.298 140 F C 2.064 177.846 175.800 -0.030 0.000 1.105 140 F CA 1.347 59.284 58.000 -0.105 0.000 1.239 140 F CB -1.112 37.783 39.000 -0.174 0.000 0.991 140 F HN 0.427 nan 8.300 nan 0.000 0.474 141 D N -1.274 119.223 120.400 0.161 0.000 2.097 141 D HA -0.277 4.366 4.640 0.005 0.000 0.195 141 D C 2.181 178.547 176.300 0.109 0.000 0.989 141 D CA 1.448 55.500 54.000 0.086 0.000 0.827 141 D CB -0.416 40.391 40.800 0.011 0.000 0.966 141 D HN 0.302 nan 8.370 nan 0.000 0.456 142 W N 1.023 122.299 121.300 -0.040 0.000 2.355 142 W HA -0.180 4.483 4.660 0.004 0.000 0.309 142 W C 2.269 178.802 176.519 0.023 0.000 1.206 142 W CA 1.655 58.988 57.345 -0.019 0.000 1.284 142 W CB -0.236 29.191 29.460 -0.055 0.000 1.145 142 W HN -0.150 nan 8.180 nan 0.000 0.502 143 K N 0.402 120.996 120.400 0.322 0.000 2.026 143 K HA -0.184 4.139 4.320 0.005 0.000 0.208 143 K C 2.373 178.988 176.600 0.026 0.000 1.048 143 K CA 2.106 58.498 56.287 0.175 0.000 0.929 143 K CB -1.070 31.585 32.500 0.258 0.000 0.713 143 K HN 0.107 nan 8.250 nan 0.000 0.439 144 S N 0.008 115.734 115.700 0.044 0.000 2.359 144 S HA -0.156 4.317 4.470 0.005 0.000 0.224 144 S C 2.011 176.581 174.600 -0.050 0.000 1.035 144 S CA 1.466 59.669 58.200 0.004 0.000 1.018 144 S CB -0.198 63.010 63.200 0.013 0.000 0.876 144 S HN 0.391 nan 8.310 nan 0.000 0.448 145 R N -0.525 119.924 120.500 -0.086 0.000 2.092 145 R HA -0.035 4.308 4.340 0.005 0.000 0.231 145 R C 2.548 178.738 176.300 -0.184 0.000 1.119 145 R CA 1.339 57.363 56.100 -0.127 0.000 0.970 145 R CB -0.618 29.604 30.300 -0.129 0.000 0.864 145 R HN 0.597 nan 8.270 nan 0.000 0.440 146 H N 1.111 119.928 119.070 -0.423 0.000 2.321 146 H HA -0.070 4.489 4.556 0.005 0.000 0.300 146 H C 1.453 176.662 175.328 -0.198 0.000 1.087 146 H CA 1.526 57.294 56.048 -0.467 0.000 1.319 146 H CB 0.213 29.368 29.762 -1.012 0.000 1.379 146 H HN 0.114 nan 8.280 nan 0.000 0.501 147 N N 1.008 119.656 118.700 -0.086 0.000 2.036 147 N HA -0.197 4.546 4.740 0.005 0.000 0.195 147 N C 2.119 177.573 175.510 -0.093 0.000 1.037 147 N CA 1.278 54.280 53.050 -0.081 0.000 0.855 147 N CB -0.728 37.735 38.487 -0.040 0.000 1.033 147 N HN 0.532 nan 8.380 nan 0.000 0.423 148 Q N 0.109 119.855 119.800 -0.089 0.000 2.112 148 Q HA -0.091 4.252 4.340 0.005 0.000 0.206 148 Q C 1.651 177.584 176.000 -0.111 0.000 0.987 148 Q CA 1.797 57.547 55.803 -0.088 0.000 0.858 148 Q CB -0.124 28.567 28.738 -0.080 0.000 0.905 148 Q HN 0.420 nan 8.270 nan 0.000 0.420 149 A N -0.586 122.152 122.820 -0.137 0.000 2.119 149 A HA -0.116 4.207 4.320 0.005 0.000 0.217 149 A C 0.947 178.322 177.584 -0.349 0.000 1.153 149 A CA 0.871 52.778 52.037 -0.218 0.000 0.692 149 A CB -0.258 18.596 19.000 -0.242 0.000 0.799 149 A HN 0.486 nan 8.150 nan 0.000 0.458 150 H N -1.642 117.264 119.070 -0.275 0.000 2.486 150 H HA 0.296 4.855 4.556 0.005 0.000 0.284 150 H C 1.391 176.610 175.328 -0.181 0.000 1.103 150 H CA 0.293 56.196 56.048 -0.240 0.000 1.089 150 H CB 0.265 29.844 29.762 -0.305 0.000 1.603 150 H HN 0.592 nan 8.280 nan 0.000 0.557 151 G N 1.681 110.429 108.800 -0.086 0.000 2.162 151 G HA2 -0.279 3.684 3.960 0.005 0.000 0.260 151 G HA3 -0.279 3.684 3.960 0.005 0.000 0.260 151 G C 0.178 175.027 174.900 -0.085 0.000 0.976 151 G CA 0.136 45.188 45.100 -0.080 0.000 0.655 151 G HN 0.324 nan 8.290 nan 0.000 0.533 152 I N 0.783 121.287 120.570 -0.111 0.000 2.488 152 I HA 0.304 4.477 4.170 0.005 0.000 0.299 152 I C 0.473 176.541 176.117 -0.081 0.000 0.984 152 I CA -0.933 60.283 61.300 -0.141 0.000 1.250 152 I CB 1.148 38.974 38.000 -0.289 0.000 1.389 152 I HN 0.039 nan 8.210 nan 0.000 0.488 153 D N 7.981 128.351 120.400 -0.050 0.000 2.502 153 D HA -0.025 4.618 4.640 0.005 0.000 0.249 153 D C -1.476 174.813 176.300 -0.018 0.000 1.188 153 D CA -1.410 52.576 54.000 -0.023 0.000 0.890 153 D CB 0.910 41.711 40.800 0.000 0.000 1.140 153 D HN 0.232 nan 8.370 nan 0.000 0.505 154 P HA -0.053 nan 4.420 nan 0.000 0.234 154 P C 0.711 178.006 177.300 -0.008 0.000 1.167 154 P CA 0.450 63.538 63.100 -0.020 0.000 0.763 154 P CB 0.148 31.830 31.700 -0.029 0.000 0.835 155 A N -0.438 122.381 122.820 -0.002 0.000 2.168 155 A HA 0.043 4.366 4.320 0.005 0.000 0.215 155 A C 1.280 178.870 177.584 0.010 0.000 1.152 155 A CA 0.379 52.417 52.037 0.001 0.000 0.716 155 A CB -0.843 18.160 19.000 0.006 0.000 0.794 155 A HN 0.181 nan 8.150 nan 0.000 0.465 156 L N -0.836 120.402 121.223 0.025 0.000 2.350 156 L HA 0.553 4.896 4.340 0.005 0.000 0.275 156 L C 0.989 177.893 176.870 0.056 0.000 1.099 156 L CA 0.477 55.347 54.840 0.051 0.000 0.808 156 L CB 1.195 43.307 42.059 0.088 0.000 1.149 156 L HN 0.376 nan 8.230 nan 0.000 0.442 157 G N 0.508 109.345 108.800 0.061 0.000 2.462 157 G HA2 -0.156 3.807 3.960 0.005 0.000 0.124 157 G HA3 -0.156 3.807 3.960 0.005 0.000 0.124 157 G C 0.186 175.125 174.900 0.064 0.000 1.062 157 G CA -0.038 45.114 45.100 0.087 0.000 0.764 157 G HN 0.739 nan 8.290 nan 0.000 0.485 158 T N -3.254 111.280 114.554 -0.034 0.000 3.043 158 T HA 0.446 4.799 4.350 0.005 0.000 0.272 158 T C 0.538 175.063 174.700 -0.291 0.000 0.990 158 T CA 0.183 62.128 62.100 -0.258 0.000 0.897 158 T CB 0.523 69.254 68.868 -0.228 0.000 1.111 158 T HN 0.475 nan 8.240 nan 0.000 0.529 159 Q N 0.763 120.433 119.800 -0.216 0.000 2.301 159 Q HA 0.711 5.054 4.340 0.005 0.000 0.267 159 Q C -1.406 174.192 176.000 -0.669 0.000 1.035 159 Q CA -1.071 54.398 55.803 -0.556 0.000 0.856 159 Q CB 2.976 31.619 28.738 -0.159 0.000 1.337 159 Q HN 0.123 nan 8.270 nan 0.000 0.450 160 V N 2.494 121.782 119.914 -1.043 0.000 2.443 160 V HA 0.222 4.345 4.120 0.005 0.000 0.293 160 V C -0.703 175.304 176.094 -0.144 0.000 1.021 160 V CA -0.749 61.171 62.300 -0.633 0.000 0.848 160 V CB 1.436 32.721 31.823 -0.896 0.000 0.998 160 V HN 0.580 nan 8.190 nan 0.000 0.424 161 L N 6.592 127.770 121.223 -0.075 0.000 2.367 161 L HA 0.598 4.941 4.340 0.005 0.000 0.275 161 L C -0.043 176.998 176.870 0.286 0.000 1.129 161 L CA 0.813 55.701 54.840 0.080 0.000 0.839 161 L CB 0.094 42.125 42.059 -0.046 0.000 1.133 161 L HN 0.945 nan 8.230 nan 0.000 0.453 162 H N 2.316 121.491 119.070 0.176 0.000 2.933 162 H HA 0.672 5.232 4.556 0.006 0.000 0.310 162 H C -1.511 173.984 175.328 0.278 0.000 1.351 162 H CA -1.316 54.830 56.048 0.163 0.000 1.137 162 H CB 0.645 30.476 29.762 0.116 0.000 1.853 162 H HN 0.468 nan 8.280 nan 0.000 0.539 163 L N 1.141 122.544 121.223 0.300 0.000 2.344 163 L HA 0.521 4.864 4.340 0.005 0.000 0.272 163 L C 0.423 177.429 176.870 0.228 0.000 1.035 163 L CA -1.129 53.867 54.840 0.261 0.000 0.807 163 L CB 1.512 43.776 42.059 0.343 0.000 1.237 163 L HN 0.518 nan 8.230 nan 0.000 0.442 164 R N 0.824 121.434 120.500 0.184 0.000 2.590 164 R HA 0.220 4.563 4.340 0.005 0.000 0.274 164 R C 0.912 177.350 176.300 0.230 0.000 1.061 164 R CA 0.773 56.986 56.100 0.188 0.000 1.081 164 R CB 0.243 30.636 30.300 0.155 0.000 0.984 164 R HN 0.976 nan 8.270 nan 0.000 0.448 165 G N 0.679 109.598 108.800 0.198 0.000 2.148 165 G HA2 -0.313 3.650 3.960 0.005 0.000 0.254 165 G HA3 -0.313 3.650 3.960 0.005 0.000 0.254 165 G C 0.183 175.189 174.900 0.176 0.000 0.981 165 G CA 0.130 45.332 45.100 0.170 0.000 0.670 165 G HN 0.860 nan 8.290 nan 0.000 0.528 166 A N -0.437 122.501 122.820 0.197 0.000 2.371 166 A HA 0.718 5.041 4.320 0.005 0.000 0.257 166 A C -0.436 177.178 177.584 0.049 0.000 1.089 166 A CA 0.078 52.175 52.037 0.100 0.000 0.794 166 A CB 0.637 19.738 19.000 0.168 0.000 1.029 166 A HN 1.396 nan 8.150 nan 0.000 0.488 167 F N 2.157 121.941 119.950 -0.277 0.000 2.499 167 F HA 0.497 5.027 4.527 0.005 0.000 0.333 167 F C 0.283 175.867 175.800 -0.360 0.000 1.138 167 F CA -0.447 57.434 58.000 -0.199 0.000 0.945 167 F CB 1.321 40.280 39.000 -0.068 0.000 1.181 167 F HN 0.696 nan 8.300 nan 0.000 0.435 168 H N 3.911 122.738 119.070 -0.406 0.000 3.058 168 H HA 0.465 5.024 4.556 0.005 0.000 0.266 168 H C 0.818 175.922 175.328 -0.373 0.000 1.135 168 H CA 0.412 56.316 56.048 -0.240 0.000 1.174 168 H CB 0.839 30.537 29.762 -0.105 0.000 1.581 168 H HN 0.824 nan 8.280 nan 0.000 0.553 169 G N 0.897 109.211 108.800 -0.809 0.000 2.353 169 G HA2 -0.103 3.860 3.960 0.005 0.000 0.615 169 G HA3 -0.103 3.860 3.960 0.005 0.000 0.615 169 G C -0.394 174.301 174.900 -0.341 0.000 1.280 169 G CA -0.947 43.864 45.100 -0.482 0.000 1.000 169 G HN 0.202 nan 8.290 nan 0.000 0.516 170 R N -0.061 120.363 120.500 -0.127 0.000 2.629 170 R HA 0.407 4.750 4.340 0.005 0.000 0.386 170 R C 1.016 177.261 176.300 -0.091 0.000 1.071 170 R CA 0.430 56.483 56.100 -0.077 0.000 1.104 170 R CB 0.816 31.111 30.300 -0.007 0.000 1.370 170 R HN 0.759 nan 8.270 nan 0.000 0.574 171 S N -1.769 113.895 115.700 -0.061 0.000 2.738 171 S HA 0.396 4.869 4.470 0.005 0.000 0.284 171 S C 1.502 176.072 174.600 -0.049 0.000 1.146 171 S CA -0.308 57.856 58.200 -0.060 0.000 0.997 171 S CB 1.483 64.671 63.200 -0.020 0.000 1.081 171 S HN 0.135 nan 8.310 nan 0.000 0.553 172 G N 0.062 108.812 108.800 -0.084 0.000 2.529 172 G HA2 -0.212 3.751 3.960 0.005 0.000 0.219 172 G HA3 -0.212 3.751 3.960 0.005 0.000 0.219 172 G C 0.985 175.925 174.900 0.066 0.000 1.177 172 G CA 1.104 46.150 45.100 -0.091 0.000 0.773 172 G HN 0.717 nan 8.290 nan 0.000 0.573 173 Y N 1.387 121.776 120.300 0.149 0.000 2.286 173 Y HA -0.004 4.549 4.550 0.005 0.000 0.293 173 Y C 3.297 179.318 175.900 0.202 0.000 1.124 173 Y CA 1.192 59.447 58.100 0.259 0.000 1.178 173 Y CB -0.901 37.757 38.460 0.330 0.000 1.010 173 Y HN 0.340 nan 8.280 nan 0.000 0.536 174 T N -2.708 111.995 114.554 0.248 0.000 3.023 174 T HA -0.069 4.284 4.350 0.005 0.000 0.266 174 T C 1.811 176.551 174.700 0.066 0.000 1.093 174 T CA 0.529 62.707 62.100 0.130 0.000 1.129 174 T CB -0.462 68.432 68.868 0.044 0.000 0.899 174 T HN 0.012 nan 8.240 nan 0.000 0.491 175 L N 1.812 123.068 121.223 0.056 0.000 2.265 175 L HA 0.139 4.482 4.340 0.005 0.000 0.215 175 L C 2.519 179.428 176.870 0.065 0.000 1.117 175 L CA 1.001 55.870 54.840 0.047 0.000 0.782 175 L CB -1.279 40.800 42.059 0.033 0.000 0.914 175 L HN 0.310 nan 8.230 nan 0.000 0.441 176 S N -1.273 114.468 115.700 0.069 0.000 2.562 176 S HA 0.136 4.609 4.470 0.005 0.000 0.221 176 S C 1.743 176.365 174.600 0.036 0.000 0.975 176 S CA 0.304 58.514 58.200 0.017 0.000 0.918 176 S CB 0.289 63.378 63.200 -0.185 0.000 0.772 176 S HN 0.336 nan 8.310 nan 0.000 0.531 177 L N -0.209 121.028 121.223 0.023 0.000 2.515 177 L HA 0.165 4.508 4.340 0.005 0.000 0.202 177 L C 0.605 177.547 176.870 0.121 0.000 1.056 177 L CA 0.292 55.053 54.840 -0.133 0.000 0.847 177 L CB -0.692 41.357 42.059 -0.016 0.000 1.131 177 L HN 0.014 nan 8.230 nan 0.000 0.484 178 T N 3.708 118.314 114.554 0.087 0.000 2.871 178 T HA 0.053 4.406 4.350 0.005 0.000 0.296 178 T C 0.164 174.947 174.700 0.139 0.000 0.998 178 T CA 0.213 62.344 62.100 0.051 0.000 1.162 178 T CB -0.250 68.549 68.868 -0.115 0.000 0.947 178 T HN 0.382 nan 8.240 nan 0.000 0.536 179 N N 1.907 120.714 118.700 0.177 0.000 2.722 179 N HA 0.103 4.846 4.740 0.005 0.000 0.242 179 N C 0.129 175.739 175.510 0.165 0.000 1.398 179 N CA -0.575 52.580 53.050 0.176 0.000 0.755 179 N CB 1.007 39.612 38.487 0.196 0.000 1.268 179 N HN 0.597 nan 8.380 nan 0.000 0.522 180 T N -1.012 113.643 114.554 0.169 0.000 3.479 180 T HA 0.299 4.652 4.350 0.005 0.000 0.197 180 T C 0.278 175.041 174.700 0.106 0.000 0.912 180 T CA 0.282 62.465 62.100 0.139 0.000 1.281 180 T CB 0.371 69.334 68.868 0.159 0.000 1.588 180 T HN 0.121 nan 8.240 nan 0.000 0.389 181 K N 2.491 122.957 120.400 0.109 0.000 2.201 181 K HA 0.395 4.718 4.320 0.005 0.000 0.278 181 K C -2.129 174.522 176.600 0.085 0.000 1.027 181 K CA -2.177 54.158 56.287 0.080 0.000 0.909 181 K CB 1.589 34.128 32.500 0.066 0.000 1.062 181 K HN 0.105 nan 8.250 nan 0.000 0.465 182 P HA -0.153 nan 4.420 nan 0.000 0.218 182 P C 0.789 178.111 177.300 0.037 0.000 1.148 182 P CA 1.178 64.303 63.100 0.043 0.000 0.822 182 P CB 0.210 31.922 31.700 0.020 0.000 0.784 183 T N -0.426 114.154 114.554 0.043 0.000 2.778 183 T HA -0.150 4.203 4.350 0.005 0.000 0.269 183 T C 1.677 176.442 174.700 0.108 0.000 1.050 183 T CA 1.107 63.236 62.100 0.049 0.000 1.137 183 T CB -0.825 68.072 68.868 0.050 0.000 0.860 183 T HN 0.152 nan 8.240 nan 0.000 0.468 184 I N 1.386 122.044 120.570 0.148 0.000 2.315 184 I HA -0.113 4.060 4.170 0.005 0.000 0.248 184 I C 2.595 178.897 176.117 0.309 0.000 1.117 184 I CA 1.479 62.913 61.300 0.223 0.000 1.404 184 I CB -0.359 37.780 38.000 0.232 0.000 1.071 184 I HN 0.393 nan 8.210 nan 0.000 0.419 185 T N -2.301 112.382 114.554 0.216 0.000 2.975 185 T HA 0.425 4.778 4.350 0.005 0.000 0.257 185 T C 0.838 175.553 174.700 0.025 0.000 1.003 185 T CA -0.038 62.213 62.100 0.251 0.000 0.932 185 T CB -0.035 68.929 68.868 0.160 0.000 1.087 185 T HN 0.136 nan 8.240 nan 0.000 0.512 186 A N 2.176 124.910 122.820 -0.143 0.000 2.540 186 A HA 0.485 4.808 4.320 0.005 0.000 0.239 186 A C 1.023 178.237 177.584 -0.617 0.000 1.061 186 A CA 0.072 51.946 52.037 -0.270 0.000 0.758 186 A CB -0.438 18.447 19.000 -0.191 0.000 0.991 186 A HN 0.584 nan 8.150 nan 0.000 0.502 187 R N -0.999 119.255 120.500 -0.409 0.000 3.954 187 R HA -0.175 4.168 4.340 0.005 0.000 0.422 187 R C -1.242 174.823 176.300 -0.392 0.000 1.091 187 R CA 1.289 57.147 56.100 -0.404 0.000 1.168 187 R CB -2.336 27.715 30.300 -0.415 0.000 1.752 187 R HN 0.530 nan 8.270 nan 0.000 0.547 188 F N 2.136 122.063 119.950 -0.040 0.000 2.436 188 F HA 0.418 4.948 4.527 0.005 0.000 0.340 188 F C -1.475 174.271 175.800 -0.088 0.000 1.113 188 F CA -3.232 54.734 58.000 -0.057 0.000 1.022 188 F CB 0.314 39.288 39.000 -0.044 0.000 1.128 188 F HN -0.238 nan 8.300 nan 0.000 0.466 189 P HA 0.176 nan 4.420 nan 0.000 0.268 189 P C -0.953 176.252 177.300 -0.159 0.000 1.205 189 P CA -0.165 62.885 63.100 -0.083 0.000 0.771 189 P CB 0.930 32.551 31.700 -0.132 0.000 0.858 190 K N 1.538 121.797 120.400 -0.236 0.000 2.482 190 K HA 0.511 4.834 4.320 0.005 0.000 0.257 190 K C -0.520 175.794 176.600 -0.477 0.000 0.969 190 K CA -0.707 55.408 56.287 -0.287 0.000 0.842 190 K CB 1.403 33.827 32.500 -0.126 0.000 1.359 190 K HN 0.212 nan 8.250 nan 0.000 0.441 191 F N 0.807 120.457 119.950 -0.500 0.000 2.371 191 F HA 0.091 4.621 4.527 0.005 0.000 0.329 191 F C 0.818 176.296 175.800 -0.535 0.000 1.107 191 F CA -0.301 57.291 58.000 -0.679 0.000 1.137 191 F CB 0.653 38.768 39.000 -1.475 0.000 1.214 191 F HN 0.472 nan 8.300 nan 0.000 0.536 192 D N 2.647 122.984 120.400 -0.105 0.000 2.483 192 D HA 0.090 4.733 4.640 0.005 0.000 0.220 192 D C -1.259 175.169 176.300 0.213 0.000 1.173 192 D CA -0.118 53.904 54.000 0.036 0.000 0.964 192 D CB -0.020 40.817 40.800 0.061 0.000 1.046 192 D HN 0.142 nan 8.370 nan 0.000 0.517 193 W N 4.187 125.601 121.300 0.189 0.000 2.570 193 W HA 0.376 5.038 4.660 0.004 0.000 0.337 193 W C -2.054 174.579 176.519 0.190 0.000 1.067 193 W CA -3.176 54.279 57.345 0.183 0.000 1.229 193 W CB 0.675 30.251 29.460 0.194 0.000 1.355 193 W HN 0.265 nan 8.180 nan 0.000 0.555 194 P HA 0.166 nan 4.420 nan 0.000 0.271 194 P C -0.491 176.771 177.300 -0.064 0.000 1.220 194 P CA -0.081 63.068 63.100 0.083 0.000 0.768 194 P CB 1.120 32.797 31.700 -0.039 0.000 0.848 195 R N 3.869 124.277 120.500 -0.153 0.000 2.534 195 R HA 0.625 4.968 4.340 0.005 0.000 0.301 195 R C -0.198 176.021 176.300 -0.136 0.000 0.961 195 R CA -0.878 55.004 56.100 -0.363 0.000 0.871 195 R CB 0.874 31.015 30.300 -0.266 0.000 1.170 195 R HN 0.560 nan 8.270 nan 0.000 0.446 196 I N -0.479 120.042 120.570 -0.082 0.000 2.797 196 I HA 0.521 4.694 4.170 0.005 0.000 0.307 196 I C -0.685 175.462 176.117 0.050 0.000 1.033 196 I CA -1.214 60.087 61.300 0.000 0.000 1.071 196 I CB 1.904 39.916 38.000 0.020 0.000 1.255 196 I HN 0.392 nan 8.210 nan 0.000 0.445 197 D N 3.013 123.438 120.400 0.043 0.000 2.449 197 D HA 0.291 4.934 4.640 0.005 0.000 0.236 197 D C -0.072 176.269 176.300 0.068 0.000 1.149 197 D CA 0.373 54.406 54.000 0.054 0.000 0.878 197 D CB 1.336 42.144 40.800 0.013 0.000 1.198 197 D HN 0.759 nan 8.370 nan 0.000 0.446 198 A N 3.262 126.169 122.820 0.145 0.000 2.260 198 A HA 0.413 4.736 4.320 0.005 0.000 0.312 198 A C -2.081 175.604 177.584 0.169 0.000 1.321 198 A CA -1.280 50.913 52.037 0.260 0.000 0.928 198 A CB 0.625 19.958 19.000 0.555 0.000 1.158 198 A HN 0.272 nan 8.150 nan 0.000 0.542 199 P HA 0.174 nan 4.420 nan 0.000 0.214 199 P C -0.768 176.485 177.300 -0.078 0.000 1.826 199 P CA -0.132 62.830 63.100 -0.231 0.000 0.977 199 P CB -1.002 30.427 31.700 -0.452 0.000 1.930 200 Y N -1.015 119.266 120.300 -0.031 0.000 2.379 200 Y HA 0.377 4.931 4.550 0.006 0.000 0.337 200 Y C 0.858 176.674 175.900 -0.140 0.000 1.238 200 Y CA -1.484 56.434 58.100 -0.302 0.000 1.405 200 Y CB 0.028 38.176 38.460 -0.520 0.000 1.310 200 Y HN -0.101 nan 8.280 nan 0.000 0.569 201 M N 4.895 124.523 119.600 0.048 0.000 2.248 201 M HA 0.191 4.674 4.480 0.005 0.000 0.345 201 M C -0.010 176.359 176.300 0.114 0.000 1.243 201 M CA 0.718 56.047 55.300 0.048 0.000 1.090 201 M CB 0.360 32.996 32.600 0.059 0.000 1.683 201 M HN 0.864 nan 8.290 nan 0.000 0.450 202 R N 3.555 124.078 120.500 0.038 0.000 2.774 202 R HA 0.709 5.052 4.340 0.005 0.000 0.272 202 R C -3.104 173.216 176.300 0.033 0.000 1.000 202 R CA -1.920 54.221 56.100 0.067 0.000 0.906 202 R CB 0.638 30.968 30.300 0.050 0.000 1.227 202 R HN 0.311 nan 8.270 nan 0.000 0.468 203 P HA 0.074 nan 4.420 nan 0.000 0.268 203 P C 0.394 177.704 177.300 0.016 0.000 1.205 203 P CA 0.863 63.979 63.100 0.027 0.000 0.771 203 P CB 0.564 32.285 31.700 0.035 0.000 0.858 204 G N 0.823 109.629 108.800 0.009 0.000 2.182 204 G HA2 -0.188 3.775 3.960 0.005 0.000 0.248 204 G HA3 -0.188 3.775 3.960 0.005 0.000 0.248 204 G C -0.542 174.357 174.900 -0.002 0.000 1.042 204 G CA -0.306 44.797 45.100 0.005 0.000 0.775 204 G HN 0.471 nan 8.290 nan 0.000 0.501 205 L N 1.884 123.104 121.223 -0.004 0.000 2.372 205 L HA 0.481 4.824 4.340 0.005 0.000 0.274 205 L C 0.242 177.109 176.870 -0.004 0.000 0.988 205 L CA -1.010 53.824 54.840 -0.010 0.000 0.833 205 L CB 1.598 43.642 42.059 -0.025 0.000 1.236 205 L HN 0.353 nan 8.230 nan 0.000 0.410 206 D N 1.483 121.882 120.400 -0.002 0.000 2.451 206 D HA 0.083 4.726 4.640 0.005 0.000 0.259 206 D C 0.695 176.998 176.300 0.005 0.000 1.201 206 D CA -0.480 53.522 54.000 0.003 0.000 1.028 206 D CB 1.087 41.889 40.800 0.003 0.000 1.095 206 D HN 0.431 nan 8.370 nan 0.000 0.539 207 E N -0.095 120.111 120.200 0.011 0.000 2.068 207 E HA -0.183 4.170 4.350 0.005 0.000 0.207 207 E C -0.960 175.648 176.600 0.013 0.000 1.032 207 E CA 2.248 58.658 56.400 0.016 0.000 0.839 207 E CB -1.158 28.554 29.700 0.019 0.000 0.758 207 E HN 0.408 nan 8.360 nan 0.000 0.457 208 P HA -0.177 nan 4.420 nan 0.000 0.216 208 P C 0.842 178.142 177.300 0.001 0.000 1.150 208 P CA 2.072 65.176 63.100 0.007 0.000 0.837 208 P CB -0.073 31.631 31.700 0.006 0.000 0.786 209 A N -1.087 121.731 122.820 -0.004 0.000 1.898 209 A HA -0.179 4.144 4.320 0.005 0.000 0.216 209 A C 2.142 179.713 177.584 -0.021 0.000 1.181 209 A CA 1.738 53.767 52.037 -0.013 0.000 0.620 209 A CB -1.361 17.630 19.000 -0.016 0.000 0.819 209 A HN 0.028 nan 8.150 nan 0.000 0.442 210 M N -0.302 119.289 119.600 -0.015 0.000 2.117 210 M HA -0.075 4.408 4.480 0.005 0.000 0.262 210 M C 2.499 178.794 176.300 -0.008 0.000 1.065 210 M CA 1.467 56.756 55.300 -0.019 0.000 1.114 210 M CB -1.561 31.040 32.600 0.001 0.000 1.361 210 M HN 0.483 nan 8.290 nan 0.000 0.408 211 A N 0.005 122.830 122.820 0.008 0.000 1.908 211 A HA -0.042 4.281 4.320 0.005 0.000 0.218 211 A C 2.399 179.990 177.584 0.011 0.000 1.181 211 A CA 2.202 54.251 52.037 0.020 0.000 0.627 211 A CB -0.908 18.106 19.000 0.024 0.000 0.818 211 A HN 0.485 nan 8.150 nan 0.000 0.445 212 A N -0.926 121.893 122.820 -0.002 0.000 1.930 212 A HA 0.035 4.358 4.320 0.005 0.000 0.217 212 A C 2.088 179.661 177.584 -0.020 0.000 1.175 212 A CA 1.612 53.645 52.037 -0.007 0.000 0.627 212 A CB -0.519 18.475 19.000 -0.010 0.000 0.815 212 A HN 0.478 nan 8.150 nan 0.000 0.443 213 L N 0.121 121.320 121.223 -0.040 0.000 2.017 213 L HA -0.141 4.202 4.340 0.005 0.000 0.208 213 L C 2.298 179.120 176.870 -0.079 0.000 1.073 213 L CA 2.262 57.058 54.840 -0.073 0.000 0.745 213 L CB -0.662 41.330 42.059 -0.111 0.000 0.894 213 L HN 0.518 nan 8.230 nan 0.000 0.432 214 E N -0.896 119.268 120.200 -0.059 0.000 2.077 214 E HA -0.217 4.136 4.350 0.005 0.000 0.193 214 E C 2.195 178.827 176.600 0.052 0.000 0.989 214 E CA 1.109 57.495 56.400 -0.023 0.000 0.800 214 E CB -0.335 29.405 29.700 0.067 0.000 0.746 214 E HN 0.584 nan 8.360 nan 0.000 0.452 215 A N 1.409 124.252 122.820 0.039 0.000 1.940 215 A HA -0.283 4.040 4.320 0.005 0.000 0.219 215 A C 2.096 179.699 177.584 0.031 0.000 1.176 215 A CA 1.923 53.985 52.037 0.041 0.000 0.631 215 A CB -0.441 18.575 19.000 0.027 0.000 0.814 215 A HN 0.179 nan 8.150 nan 0.000 0.446 216 E N 0.233 120.439 120.200 0.010 0.000 2.106 216 E HA -0.002 4.351 4.350 0.005 0.000 0.192 216 E C 1.970 178.576 176.600 0.011 0.000 0.984 216 E CA 1.541 57.943 56.400 0.003 0.000 0.806 216 E CB -0.494 29.198 29.700 -0.014 0.000 0.750 216 E HN 0.451 nan 8.360 nan 0.000 0.458 217 A N 0.456 123.283 122.820 0.010 0.000 1.898 217 A HA -0.100 4.223 4.320 0.005 0.000 0.216 217 A C 2.053 179.692 177.584 0.093 0.000 1.181 217 A CA 1.285 53.346 52.037 0.040 0.000 0.620 217 A CB -0.652 18.341 19.000 -0.010 0.000 0.819 217 A HN 0.334 nan 8.150 nan 0.000 0.442 218 L N -0.163 121.135 121.223 0.124 0.000 2.042 218 L HA -0.128 4.215 4.340 0.005 0.000 0.210 218 L C 2.514 179.414 176.870 0.051 0.000 1.076 218 L CA 1.857 56.749 54.840 0.087 0.000 0.749 218 L CB -1.160 40.951 42.059 0.087 0.000 0.893 218 L HN 0.453 nan 8.230 nan 0.000 0.432 219 R N -0.669 119.855 120.500 0.041 0.000 2.073 219 R HA -0.185 4.158 4.340 0.005 0.000 0.234 219 R C 2.212 178.521 176.300 0.014 0.000 1.134 219 R CA 1.547 57.664 56.100 0.029 0.000 0.952 219 R CB -0.047 30.266 30.300 0.022 0.000 0.850 219 R HN 0.497 nan 8.270 nan 0.000 0.433 220 Q N -0.620 119.183 119.800 0.006 0.000 2.124 220 Q HA -0.127 4.216 4.340 0.005 0.000 0.202 220 Q C 2.066 178.037 176.000 -0.047 0.000 0.977 220 Q CA 1.628 57.421 55.803 -0.016 0.000 0.850 220 Q CB -0.080 28.651 28.738 -0.011 0.000 0.901 220 Q HN 0.386 nan 8.270 nan 0.000 0.429 221 A N 1.216 124.013 122.820 -0.038 0.000 1.873 221 A HA -0.215 4.108 4.320 0.005 0.000 0.215 221 A C 2.026 179.590 177.584 -0.033 0.000 1.186 221 A CA 1.536 53.519 52.037 -0.090 0.000 0.616 221 A CB -0.506 18.451 19.000 -0.071 0.000 0.823 221 A HN 0.240 nan 8.150 nan 0.000 0.442 222 R N -0.263 120.269 120.500 0.053 0.000 2.091 222 R HA -0.121 4.222 4.340 0.005 0.000 0.238 222 R C 2.242 178.527 176.300 -0.026 0.000 1.136 222 R CA 1.665 57.814 56.100 0.081 0.000 0.959 222 R CB -0.463 29.902 30.300 0.109 0.000 0.856 222 R HN 0.422 nan 8.270 nan 0.000 0.437 223 A N 0.520 123.320 122.820 -0.034 0.000 1.933 223 A HA -0.111 4.212 4.320 0.005 0.000 0.218 223 A C 2.362 179.882 177.584 -0.107 0.000 1.175 223 A CA 1.706 53.713 52.037 -0.051 0.000 0.628 223 A CB -0.855 18.126 19.000 -0.032 0.000 0.814 223 A HN 0.564 nan 8.150 nan 0.000 0.444 224 A N -1.010 121.708 122.820 -0.170 0.000 1.877 224 A HA -0.001 4.322 4.320 0.005 0.000 0.216 224 A C 1.929 179.315 177.584 -0.330 0.000 1.186 224 A CA 1.571 53.456 52.037 -0.253 0.000 0.620 224 A CB -0.777 18.017 19.000 -0.343 0.000 0.822 224 A HN 0.441 nan 8.150 nan 0.000 0.443 225 F N 0.241 119.951 119.950 -0.400 0.000 2.134 225 F HA -0.128 4.401 4.527 0.003 0.000 0.299 225 F C 2.466 177.918 175.800 -0.580 0.000 1.097 225 F CA 1.833 59.424 58.000 -0.682 0.000 1.264 225 F CB -0.420 37.677 39.000 -1.504 0.000 1.001 225 F HN 0.326 nan 8.300 nan 0.000 0.479 226 E N -0.936 119.116 120.200 -0.246 0.000 2.158 226 E HA -0.119 4.235 4.350 0.005 0.000 0.191 226 E C 2.046 178.612 176.600 -0.057 0.000 0.982 226 E CA 1.544 57.889 56.400 -0.092 0.000 0.823 226 E CB -0.178 29.521 29.700 -0.002 0.000 0.766 226 E HN 0.422 nan 8.360 nan 0.000 0.468 227 T N -1.685 112.827 114.554 -0.070 0.000 3.081 227 T HA 0.128 4.482 4.350 0.005 0.000 0.250 227 T C 1.136 175.813 174.700 -0.038 0.000 1.100 227 T CA -0.089 61.986 62.100 -0.041 0.000 1.038 227 T CB 0.133 68.981 68.868 -0.033 0.000 0.962 227 T HN -0.104 nan 8.240 nan 0.000 0.516 228 R N 2.223 122.686 120.500 -0.062 0.000 2.835 228 R HA 0.311 4.654 4.340 0.005 0.000 0.290 228 R C -2.902 173.375 176.300 -0.039 0.000 1.410 228 R CA -1.799 54.279 56.100 -0.038 0.000 1.590 228 R CB 0.861 31.132 30.300 -0.048 0.000 1.288 228 R HN 0.326 nan 8.270 nan 0.000 0.637 229 P HA -0.053 nan 4.420 nan 0.000 0.267 229 P C -0.296 176.936 177.300 -0.114 0.000 1.205 229 P CA 0.466 63.460 63.100 -0.177 0.000 0.765 229 P CB 0.499 32.075 31.700 -0.207 0.000 0.828 230 H N 0.040 119.186 119.070 0.128 0.000 3.395 230 H HA -0.189 4.371 4.556 0.006 0.000 0.222 230 H C 0.533 175.918 175.328 0.095 0.000 1.099 230 H CA 1.381 57.499 56.048 0.117 0.000 1.182 230 H CB -2.023 27.791 29.762 0.087 0.000 1.188 230 H HN 0.460 nan 8.280 nan 0.000 0.317 231 D N 0.458 120.941 120.400 0.140 0.000 2.389 231 D HA 0.218 4.861 4.640 0.005 0.000 0.206 231 D C 0.793 177.122 176.300 0.049 0.000 1.055 231 D CA 0.073 54.126 54.000 0.089 0.000 0.856 231 D CB 0.455 41.291 40.800 0.060 0.000 0.957 231 D HN 0.384 nan 8.370 nan 0.000 0.509 232 I N 1.157 121.764 120.570 0.062 0.000 2.301 232 I HA 0.244 4.417 4.170 0.005 0.000 0.292 232 I C 1.253 177.431 176.117 0.102 0.000 1.046 232 I CA -0.477 60.828 61.300 0.009 0.000 1.282 232 I CB 1.813 39.737 38.000 -0.128 0.000 1.409 232 I HN -0.119 nan 8.210 nan 0.000 0.484 233 A N 6.030 128.865 122.820 0.025 0.000 1.975 233 A HA 0.079 4.402 4.320 0.005 0.000 0.215 233 A C 0.807 178.365 177.584 -0.042 0.000 1.170 233 A CA 0.762 52.827 52.037 0.047 0.000 0.656 233 A CB -0.186 18.838 19.000 0.040 0.000 0.821 233 A HN 0.844 nan 8.150 nan 0.000 0.449 234 C N -4.885 114.347 119.300 -0.113 0.000 3.312 234 C HA 0.715 5.178 4.460 0.005 0.000 0.332 234 C C -1.118 173.844 174.990 -0.047 0.000 1.340 234 C CA -1.447 57.488 59.018 -0.139 0.000 1.265 234 C CB 0.400 27.944 27.740 -0.326 0.000 1.563 234 C HN 0.510 nan 8.230 nan 0.000 0.471 235 F N 1.664 121.509 119.950 -0.175 0.000 2.444 235 F HA 0.746 5.277 4.527 0.007 0.000 0.342 235 F C -0.464 175.207 175.800 -0.216 0.000 1.121 235 F CA -1.053 56.856 58.000 -0.150 0.000 0.997 235 F CB 1.466 40.421 39.000 -0.075 0.000 1.130 235 F HN 0.838 nan 8.300 nan 0.000 0.454 236 V N 6.170 125.596 119.914 -0.813 0.000 2.555 236 V HA 0.946 5.069 4.120 0.005 0.000 0.302 236 V C -1.191 174.403 176.094 -0.834 0.000 1.038 236 V CA -0.100 61.739 62.300 -0.769 0.000 0.887 236 V CB 1.212 32.669 31.823 -0.610 0.000 0.991 236 V HN 1.213 nan 8.190 nan 0.000 0.434 237 A N 4.596 127.119 122.820 -0.495 0.000 2.572 237 A HA 0.770 5.093 4.320 0.005 0.000 0.295 237 A C -0.915 176.840 177.584 0.285 0.000 1.072 237 A CA -0.793 51.225 52.037 -0.032 0.000 0.691 237 A CB 1.516 20.542 19.000 0.042 0.000 1.291 237 A HN 0.832 nan 8.150 nan 0.000 0.404 238 E N 1.933 122.364 120.200 0.385 0.000 2.289 238 E HA 0.282 4.635 4.350 0.005 0.000 0.278 238 E C -1.778 175.026 176.600 0.340 0.000 1.032 238 E CA -1.607 54.989 56.400 0.326 0.000 0.854 238 E CB 1.019 30.883 29.700 0.273 0.000 1.046 238 E HN 0.359 nan 8.360 nan 0.000 0.409 239 P HA -0.098 nan 4.420 nan 0.000 0.218 239 P C -0.225 177.307 177.300 0.387 0.000 1.149 239 P CA 1.253 64.338 63.100 -0.024 0.000 0.817 239 P CB 0.322 31.812 31.700 -0.350 0.000 0.785 240 I N -1.130 119.577 120.570 0.229 0.000 2.499 240 I HA 0.195 4.368 4.170 0.005 0.000 0.288 240 I C -0.160 176.020 176.117 0.104 0.000 1.048 240 I CA -0.800 60.549 61.300 0.081 0.000 1.062 240 I CB 2.250 40.115 38.000 -0.225 0.000 1.238 240 I HN -0.319 nan 8.210 nan 0.000 0.426 241 Q N 3.837 123.709 119.800 0.119 0.000 2.296 241 Q HA 0.217 4.560 4.340 0.005 0.000 0.263 241 Q C 0.942 176.937 176.000 -0.008 0.000 1.026 241 Q CA -0.002 55.867 55.803 0.109 0.000 0.912 241 Q CB 1.665 30.490 28.738 0.145 0.000 1.198 241 Q HN 0.942 nan 8.270 nan 0.000 0.407 242 G N 2.660 111.468 108.800 0.013 0.000 2.572 242 G HA2 -0.175 3.788 3.960 0.005 0.000 0.214 242 G HA3 -0.175 3.788 3.960 0.005 0.000 0.214 242 G C 0.941 175.799 174.900 -0.070 0.000 1.246 242 G CA 0.059 45.142 45.100 -0.029 0.000 0.835 242 G HN 0.524 nan 8.290 nan 0.000 0.551 243 E N 1.043 121.178 120.200 -0.110 0.000 2.160 243 E HA -0.089 4.264 4.350 0.005 0.000 0.195 243 E C 2.590 179.133 176.600 -0.096 0.000 0.991 243 E CA 1.027 57.313 56.400 -0.189 0.000 0.810 243 E CB -0.756 28.661 29.700 -0.471 0.000 0.742 243 E HN 0.378 nan 8.360 nan 0.000 0.466 244 G N 0.249 109.029 108.800 -0.033 0.000 2.559 244 G HA2 0.045 4.008 3.960 0.005 0.000 0.216 244 G HA3 0.045 4.008 3.960 0.005 0.000 0.216 244 G C 0.948 175.795 174.900 -0.088 0.000 1.126 244 G CA 0.643 45.729 45.100 -0.023 0.000 0.778 244 G HN 0.432 nan 8.290 nan 0.000 0.543 245 G N -0.021 108.715 108.800 -0.107 0.000 2.244 245 G HA2 0.038 4.001 3.960 0.005 0.000 0.163 245 G HA3 0.038 4.001 3.960 0.005 0.000 0.163 245 G C -0.250 174.573 174.900 -0.128 0.000 1.064 245 G CA -0.058 44.967 45.100 -0.126 0.000 0.757 245 G HN 0.245 nan 8.290 nan 0.000 0.484 246 D N -0.285 120.054 120.400 -0.101 0.000 2.802 246 D HA -0.148 4.495 4.640 0.005 0.000 0.229 246 D C 0.719 176.962 176.300 -0.094 0.000 1.203 246 D CA 1.041 54.995 54.000 -0.076 0.000 0.712 246 D CB -0.079 40.742 40.800 0.036 0.000 0.973 246 D HN 0.534 nan 8.370 nan 0.000 0.407 247 R N 1.655 122.007 120.500 -0.247 0.000 2.229 247 R HA 0.336 4.679 4.340 0.005 0.000 0.328 247 R C 0.337 176.360 176.300 -0.462 0.000 1.009 247 R CA -0.271 55.591 56.100 -0.398 0.000 0.864 247 R CB 0.730 30.624 30.300 -0.677 0.000 1.085 247 R HN 0.410 nan 8.270 nan 0.000 0.453 248 H N 2.661 121.526 119.070 -0.340 0.000 2.479 248 H HA 0.391 4.950 4.556 0.005 0.000 0.335 248 H C -0.412 174.705 175.328 -0.352 0.000 1.142 248 H CA -0.298 55.623 56.048 -0.211 0.000 1.234 248 H CB 1.390 31.137 29.762 -0.025 0.000 1.503 248 H HN 0.267 nan 8.280 nan 0.000 0.510 249 F N 0.574 120.711 119.950 0.312 0.000 2.546 249 F HA 0.369 4.899 4.527 0.005 0.000 0.320 249 F C 0.804 176.735 175.800 0.218 0.000 1.076 249 F CA -1.001 57.119 58.000 0.201 0.000 0.928 249 F CB 1.273 40.338 39.000 0.108 0.000 1.189 249 F HN 0.241 nan 8.300 nan 0.000 0.465 250 R N 2.370 123.071 120.500 0.335 0.000 2.643 250 R HA 0.136 4.479 4.340 0.005 0.000 0.270 250 R C -1.766 174.724 176.300 0.317 0.000 1.061 250 R CA -1.261 55.000 56.100 0.267 0.000 1.107 250 R CB 0.201 30.613 30.300 0.187 0.000 0.999 250 R HN 0.313 nan 8.270 nan 0.000 0.460 251 P HA -0.180 nan 4.420 nan 0.000 0.217 251 P C 0.443 177.896 177.300 0.254 0.000 1.148 251 P CA 1.272 64.557 63.100 0.308 0.000 0.828 251 P CB 0.282 32.115 31.700 0.221 0.000 0.783 252 E N -1.585 118.732 120.200 0.196 0.000 2.118 252 E HA -0.194 4.159 4.350 0.005 0.000 0.195 252 E C 1.668 178.362 176.600 0.156 0.000 0.992 252 E CA 0.953 57.444 56.400 0.153 0.000 0.804 252 E CB -1.079 28.698 29.700 0.128 0.000 0.741 252 E HN 0.254 nan 8.360 nan 0.000 0.458 253 F N -0.068 119.884 119.950 0.003 0.000 2.102 253 F HA -0.153 4.376 4.527 0.004 0.000 0.298 253 F C 1.635 177.377 175.800 -0.097 0.000 1.105 253 F CA 1.236 59.167 58.000 -0.115 0.000 1.239 253 F CB -0.317 38.532 39.000 -0.252 0.000 0.991 253 F HN -0.038 nan 8.300 nan 0.000 0.474 254 F N 0.591 120.501 119.950 -0.067 0.000 2.259 254 F HA 0.041 4.572 4.527 0.006 0.000 0.298 254 F C 2.592 178.345 175.800 -0.078 0.000 1.088 254 F CA 0.919 58.847 58.000 -0.120 0.000 1.358 254 F CB -1.569 37.568 39.000 0.227 0.000 1.040 254 F HN 0.083 nan 8.300 nan 0.000 0.505 255 A N 0.121 123.038 122.820 0.162 0.000 1.902 255 A HA -0.085 4.238 4.320 0.005 0.000 0.217 255 A C 2.465 180.049 177.584 0.002 0.000 1.181 255 A CA 1.862 53.953 52.037 0.089 0.000 0.623 255 A CB -1.254 17.805 19.000 0.098 0.000 0.818 255 A HN 0.291 nan 8.150 nan 0.000 0.443 256 A N -1.017 121.777 122.820 -0.042 0.000 1.898 256 A HA -0.096 4.227 4.320 0.005 0.000 0.216 256 A C 2.157 179.649 177.584 -0.153 0.000 1.181 256 A CA 1.927 53.917 52.037 -0.078 0.000 0.620 256 A CB -0.469 18.500 19.000 -0.052 0.000 0.819 256 A HN 0.410 nan 8.150 nan 0.000 0.442 257 M N -0.747 118.680 119.600 -0.289 0.000 2.159 257 M HA -0.114 4.369 4.480 0.005 0.000 0.263 257 M C 2.133 178.317 176.300 -0.193 0.000 1.063 257 M CA 1.661 56.746 55.300 -0.358 0.000 1.110 257 M CB -1.200 31.027 32.600 -0.622 0.000 1.374 257 M HN 0.490 nan 8.290 nan 0.000 0.411 258 R N 1.163 121.598 120.500 -0.109 0.000 2.083 258 R HA -0.134 4.209 4.340 0.005 0.000 0.237 258 R C 1.803 178.043 176.300 -0.100 0.000 1.137 258 R CA 1.977 58.025 56.100 -0.087 0.000 0.951 258 R CB -0.742 29.536 30.300 -0.038 0.000 0.851 258 R HN 0.481 nan 8.270 nan 0.000 0.434 259 E N -0.334 119.814 120.200 -0.087 0.000 2.072 259 E HA -0.162 4.191 4.350 0.005 0.000 0.191 259 E C 1.876 178.403 176.600 -0.122 0.000 0.985 259 E CA 1.263 57.608 56.400 -0.091 0.000 0.801 259 E CB -0.222 29.438 29.700 -0.067 0.000 0.750 259 E HN 0.171 nan 8.360 nan 0.000 0.452 260 L N 0.543 121.696 121.223 -0.117 0.000 2.056 260 L HA -0.158 4.185 4.340 0.005 0.000 0.207 260 L C 2.149 178.886 176.870 -0.222 0.000 1.078 260 L CA 1.494 56.267 54.840 -0.112 0.000 0.749 260 L CB -0.364 41.670 42.059 -0.041 0.000 0.901 260 L HN 0.212 nan 8.230 nan 0.000 0.433 261 C N -0.287 118.895 119.300 -0.196 0.000 2.413 261 C HA -0.156 4.307 4.460 0.005 0.000 0.276 261 C C 2.362 177.230 174.990 -0.204 0.000 1.248 261 C CA 0.924 59.823 59.018 -0.198 0.000 1.742 261 C CB -1.027 26.655 27.740 -0.097 0.000 2.017 261 C HN 0.579 nan 8.230 nan 0.000 0.481 262 D N 0.154 120.448 120.400 -0.177 0.000 2.144 262 D HA -0.125 4.519 4.640 0.005 0.000 0.200 262 D C 2.131 178.314 176.300 -0.195 0.000 0.978 262 D CA 0.988 54.894 54.000 -0.158 0.000 0.833 262 D CB -0.575 40.150 40.800 -0.126 0.000 0.961 262 D HN 0.622 nan 8.370 nan 0.000 0.470 263 E N -0.698 119.341 120.200 -0.270 0.000 2.110 263 E HA -0.156 4.197 4.350 0.005 0.000 0.193 263 E C 0.788 177.021 176.600 -0.610 0.000 0.988 263 E CA 0.770 56.908 56.400 -0.436 0.000 0.804 263 E CB -0.013 29.367 29.700 -0.533 0.000 0.745 263 E HN 0.231 nan 8.360 nan 0.000 0.458 264 F N 0.974 120.689 119.950 -0.391 0.000 2.639 264 F HA 0.149 4.678 4.527 0.003 0.000 0.300 264 F C -0.178 175.501 175.800 -0.202 0.000 1.109 264 F CA -0.150 57.620 58.000 -0.382 0.000 1.335 264 F CB 0.580 39.090 39.000 -0.818 0.000 1.014 264 F HN -0.154 nan 8.300 nan 0.000 0.537 265 D N 1.229 121.598 120.400 -0.052 0.000 2.735 265 D HA -0.179 4.464 4.640 0.005 0.000 0.235 265 D C 0.100 176.467 176.300 0.111 0.000 1.175 265 D CA 0.874 54.875 54.000 0.002 0.000 0.683 265 D CB -0.769 39.998 40.800 -0.056 0.000 1.008 265 D HN 0.312 nan 8.370 nan 0.000 0.416 266 A N 0.446 123.275 122.820 0.014 0.000 2.374 266 A HA 0.733 5.056 4.320 0.005 0.000 0.317 266 A C 0.271 177.747 177.584 -0.180 0.000 1.094 266 A CA -0.718 51.337 52.037 0.030 0.000 0.765 266 A CB 1.305 20.434 19.000 0.216 0.000 1.268 266 A HN 0.204 nan 8.150 nan 0.000 0.438 267 L N 1.281 122.316 121.223 -0.314 0.000 2.418 267 L HA 0.417 4.760 4.340 0.005 0.000 0.265 267 L C -0.224 176.471 176.870 -0.292 0.000 1.143 267 L CA -0.379 54.195 54.840 -0.443 0.000 0.809 267 L CB 0.947 42.649 42.059 -0.595 0.000 1.124 267 L HN 0.690 nan 8.230 nan 0.000 0.456 268 L N 3.375 124.397 121.223 -0.334 0.000 2.287 268 L HA 0.542 4.885 4.340 0.005 0.000 0.287 268 L C -0.741 175.826 176.870 -0.506 0.000 1.022 268 L CA -0.175 54.456 54.840 -0.348 0.000 0.814 268 L CB 1.116 42.963 42.059 -0.352 0.000 1.217 268 L HN 0.446 nan 8.230 nan 0.000 0.420 269 I N 4.778 125.025 120.570 -0.538 0.000 2.406 269 I HA 0.319 4.492 4.170 0.005 0.000 0.290 269 I C -0.969 174.822 176.117 -0.544 0.000 0.999 269 I CA -0.405 60.596 61.300 -0.498 0.000 1.124 269 I CB 1.435 39.187 38.000 -0.414 0.000 1.289 269 I HN 0.392 nan 8.210 nan 0.000 0.441 270 F N 3.809 123.579 119.950 -0.299 0.000 2.410 270 F HA 0.237 4.766 4.527 0.005 0.000 0.349 270 F C 0.568 176.289 175.800 -0.132 0.000 1.117 270 F CA -0.889 56.971 58.000 -0.233 0.000 1.104 270 F CB 0.851 39.718 39.000 -0.222 0.000 1.122 270 F HN 0.365 nan 8.300 nan 0.000 0.483 271 D N 3.601 124.112 120.400 0.185 0.000 2.411 271 D HA 0.071 4.714 4.640 0.005 0.000 0.225 271 D C 0.191 176.632 176.300 0.236 0.000 1.156 271 D CA 0.131 54.245 54.000 0.190 0.000 0.874 271 D CB 0.456 41.438 40.800 0.304 0.000 1.034 271 D HN 0.554 nan 8.370 nan 0.000 0.502 272 E N 2.858 123.206 120.200 0.246 0.000 2.437 272 E HA 0.042 4.395 4.350 0.005 0.000 0.195 272 E C 1.628 178.455 176.600 0.379 0.000 1.029 272 E CA -0.085 56.510 56.400 0.324 0.000 0.948 272 E CB 0.928 30.895 29.700 0.445 0.000 1.082 272 E HN 0.357 nan 8.360 nan 0.000 0.456 273 V N 0.857 120.959 119.914 0.313 0.000 2.332 273 V HA -0.302 3.821 4.120 0.005 0.000 0.248 273 V C 2.419 178.670 176.094 0.261 0.000 1.055 273 V CA 2.075 64.559 62.300 0.306 0.000 1.038 273 V CB -0.285 31.691 31.823 0.254 0.000 0.651 273 V HN 0.312 nan 8.190 nan 0.000 0.450 274 Q N -0.464 119.466 119.800 0.217 0.000 2.297 274 Q HA -0.099 4.244 4.340 0.005 0.000 0.203 274 Q C 2.203 178.283 176.000 0.133 0.000 0.931 274 Q CA 1.351 57.247 55.803 0.155 0.000 0.885 274 Q CB 0.167 28.975 28.738 0.116 0.000 0.991 274 Q HN 0.815 nan 8.270 nan 0.000 0.498 275 T N -2.773 111.874 114.554 0.155 0.000 3.067 275 T HA 0.198 4.551 4.350 0.005 0.000 0.257 275 T C 0.944 175.709 174.700 0.108 0.000 1.105 275 T CA 0.233 62.401 62.100 0.112 0.000 1.104 275 T CB 0.166 69.094 68.868 0.100 0.000 0.925 275 T HN 0.214 nan 8.240 nan 0.000 0.498 276 G N -0.407 108.515 108.800 0.203 0.000 2.588 276 G HA2 0.372 4.335 3.960 0.005 0.000 0.281 276 G HA3 0.372 4.335 3.960 0.005 0.000 0.281 276 G C 0.355 175.160 174.900 -0.159 0.000 1.236 276 G CA -0.164 45.026 45.100 0.150 0.000 0.969 276 G HN 0.709 nan 8.290 nan 0.000 0.504 277 C N -0.630 118.316 119.300 -0.590 0.000 4.300 277 C HA -0.055 4.408 4.460 0.005 0.000 0.304 277 C C 1.846 176.712 174.990 -0.207 0.000 1.367 277 C CA 1.210 59.971 59.018 -0.429 0.000 2.032 277 C CB -1.773 25.867 27.740 -0.167 0.000 1.285 277 C HN 2.836 nan 8.230 nan 0.000 0.737 278 G N -0.719 107.836 108.800 -0.409 0.000 2.217 278 G HA2 -0.290 3.673 3.960 0.005 0.000 0.246 278 G HA3 -0.290 3.673 3.960 0.005 0.000 0.246 278 G C 0.572 175.395 174.900 -0.128 0.000 0.990 278 G CA 0.432 45.354 45.100 -0.297 0.000 0.627 278 G HN 1.500 nan 8.290 nan 0.000 0.522 279 L N 1.876 123.042 121.223 -0.094 0.000 2.042 279 L HA 0.077 4.420 4.340 0.005 0.000 0.210 279 L C 2.934 179.789 176.870 -0.024 0.000 1.076 279 L CA 3.553 58.376 54.840 -0.028 0.000 0.749 279 L CB -0.614 41.444 42.059 -0.001 0.000 0.893 279 L HN 0.700 nan 8.230 nan 0.000 0.432 280 T N -4.189 110.327 114.554 -0.063 0.000 3.129 280 T HA 0.363 4.716 4.350 0.005 0.000 0.251 280 T C 1.395 176.059 174.700 -0.060 0.000 1.117 280 T CA 0.428 62.507 62.100 -0.034 0.000 1.034 280 T CB 0.069 68.921 68.868 -0.027 0.000 0.968 280 T HN 0.628 nan 8.240 nan 0.000 0.526 281 G N 0.899 109.634 108.800 -0.109 0.000 2.218 281 G HA2 -0.155 3.808 3.960 0.005 0.000 0.216 281 G HA3 -0.155 3.808 3.960 0.005 0.000 0.216 281 G C 0.255 175.021 174.900 -0.225 0.000 0.994 281 G CA 0.116 45.161 45.100 -0.092 0.000 0.637 281 G HN 1.142 nan 8.290 nan 0.000 0.505 282 T N -2.414 111.896 114.554 -0.407 0.000 2.926 282 T HA 0.821 5.175 4.350 0.005 0.000 0.289 282 T C 1.547 175.579 174.700 -1.113 0.000 1.054 282 T CA 0.428 62.139 62.100 -0.648 0.000 1.015 282 T CB 1.616 70.254 68.868 -0.383 0.000 1.167 282 T HN 1.368 nan 8.240 nan 0.000 0.526 283 A N -0.077 121.929 122.820 -1.357 0.000 1.903 283 A HA 0.066 4.389 4.320 0.005 0.000 0.219 283 A C 0.229 177.016 177.584 -1.328 0.000 1.191 283 A CA 0.869 52.037 52.037 -1.448 0.000 0.638 283 A CB -0.901 17.491 19.000 -1.014 0.000 0.823 283 A HN 0.801 nan 8.150 nan 0.000 0.451 284 W N -4.164 116.850 121.300 -0.477 0.000 2.936 284 W HA 0.614 5.277 4.660 0.005 0.000 0.338 284 W C 0.914 177.183 176.519 -0.417 0.000 1.121 284 W CA -0.461 56.652 57.345 -0.387 0.000 1.209 284 W CB 1.737 30.909 29.460 -0.481 0.000 1.420 284 W HN 0.095 nan 8.180 nan 0.000 0.516 285 A N 1.346 124.156 122.820 -0.018 0.000 1.933 285 A HA -0.251 4.072 4.320 0.005 0.000 0.218 285 A C 1.699 179.195 177.584 -0.145 0.000 1.175 285 A CA 2.095 54.081 52.037 -0.086 0.000 0.628 285 A CB -1.179 17.794 19.000 -0.044 0.000 0.814 285 A HN 0.869 nan 8.150 nan 0.000 0.444 286 Y N -0.194 119.996 120.300 -0.184 0.000 2.315 286 Y HA -0.155 4.398 4.550 0.005 0.000 0.288 286 Y C 1.955 177.824 175.900 -0.051 0.000 1.154 286 Y CA 1.444 59.383 58.100 -0.269 0.000 1.229 286 Y CB -0.886 37.388 38.460 -0.311 0.000 0.980 286 Y HN 0.392 nan 8.280 nan 0.000 0.540 287 Q N 0.360 119.864 119.800 -0.492 0.000 2.226 287 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 287 Q C 1.928 177.872 176.000 -0.094 0.000 0.975 287 Q CA 1.639 57.268 55.803 -0.291 0.000 0.866 287 Q CB -0.143 28.379 28.738 -0.361 0.000 0.915 287 Q HN 0.721 nan 8.270 nan 0.000 0.440 288 Q N -0.389 119.365 119.800 -0.077 0.000 2.408 288 Q HA 0.077 4.420 4.340 0.005 0.000 0.205 288 Q C 1.430 177.462 176.000 0.054 0.000 0.919 288 Q CA 0.295 56.092 55.803 -0.010 0.000 0.932 288 Q CB 0.508 29.238 28.738 -0.013 0.000 1.058 288 Q HN 0.357 nan 8.270 nan 0.000 0.517 289 L N 0.102 121.371 121.223 0.076 0.000 2.585 289 L HA 0.076 4.419 4.340 0.005 0.000 0.226 289 L C 0.139 177.112 176.870 0.170 0.000 1.113 289 L CA -0.100 54.832 54.840 0.152 0.000 0.876 289 L CB 0.298 42.464 42.059 0.179 0.000 1.072 289 L HN 0.151 nan 8.230 nan 0.000 0.468 290 D N 1.265 121.751 120.400 0.143 0.000 2.708 290 D HA -0.150 4.493 4.640 0.005 0.000 0.236 290 D C -0.711 175.691 176.300 0.171 0.000 1.146 290 D CA 0.424 54.509 54.000 0.141 0.000 0.662 290 D CB -0.542 40.323 40.800 0.108 0.000 1.059 290 D HN 0.017 nan 8.370 nan 0.000 0.428 291 V N 0.249 120.302 119.914 0.232 0.000 2.540 291 V HA 0.721 4.844 4.120 0.005 0.000 0.302 291 V C 0.456 176.687 176.094 0.228 0.000 1.035 291 V CA -0.599 61.839 62.300 0.230 0.000 0.873 291 V CB 2.004 34.019 31.823 0.319 0.000 0.992 291 V HN 0.292 nan 8.190 nan 0.000 0.428 292 A N 7.402 130.276 122.820 0.090 0.000 2.279 292 A HA 0.795 5.118 4.320 0.005 0.000 0.306 292 A C -2.269 175.217 177.584 -0.163 0.000 1.300 292 A CA -1.406 50.622 52.037 -0.015 0.000 0.925 292 A CB 0.232 19.222 19.000 -0.016 0.000 1.152 292 A HN 0.599 nan 8.150 nan 0.000 0.544 293 P HA 0.253 nan 4.420 nan 0.000 0.278 293 P C -0.377 176.698 177.300 -0.375 0.000 1.258 293 P CA -0.290 62.544 63.100 -0.444 0.000 0.811 293 P CB 1.188 32.562 31.700 -0.545 0.000 1.063 294 D N -0.055 120.116 120.400 -0.383 0.000 2.271 294 D HA 0.145 4.788 4.640 0.005 0.000 0.206 294 D C 0.636 176.740 176.300 -0.326 0.000 0.967 294 D CA 1.177 54.969 54.000 -0.347 0.000 0.867 294 D CB 0.518 41.068 40.800 -0.417 0.000 0.960 294 D HN 0.346 nan 8.370 nan 0.000 0.509 295 I N 0.750 121.112 120.570 -0.346 0.000 2.656 295 I HA 0.214 4.387 4.170 0.005 0.000 0.292 295 I C -1.044 174.901 176.117 -0.286 0.000 1.144 295 I CA -0.850 60.278 61.300 -0.286 0.000 1.038 295 I CB 3.254 41.104 38.000 -0.249 0.000 1.244 295 I HN -0.397 nan 8.210 nan 0.000 0.420 296 V N 4.101 123.875 119.914 -0.234 0.000 2.487 296 V HA 0.717 4.840 4.120 0.005 0.000 0.298 296 V C 0.072 176.107 176.094 -0.097 0.000 1.028 296 V CA -0.557 61.629 62.300 -0.191 0.000 0.860 296 V CB 1.759 33.384 31.823 -0.331 0.000 0.991 296 V HN 0.828 nan 8.190 nan 0.000 0.427 297 A N 5.371 128.154 122.820 -0.061 0.000 2.301 297 A HA 0.968 5.291 4.320 0.005 0.000 0.312 297 A C -0.778 176.860 177.584 0.090 0.000 1.182 297 A CA -0.311 51.679 52.037 -0.078 0.000 0.826 297 A CB 0.570 19.530 19.000 -0.067 0.000 1.134 297 A HN 0.981 nan 8.150 nan 0.000 0.501 298 F N 0.074 120.129 119.950 0.174 0.000 2.629 298 F HA 0.965 5.495 4.527 0.005 0.000 0.316 298 F C 0.273 176.263 175.800 0.316 0.000 1.081 298 F CA -0.470 57.729 58.000 0.332 0.000 0.954 298 F CB 1.256 40.592 39.000 0.561 0.000 1.337 298 F HN 1.053 nan 8.300 nan 0.000 0.474 299 G N 0.107 109.260 108.800 0.588 0.000 2.364 299 G HA2 0.415 4.378 3.960 0.005 0.000 0.286 299 G HA3 0.415 4.378 3.960 0.005 0.000 0.286 299 G C -0.683 174.426 174.900 0.347 0.000 1.241 299 G CA -0.240 45.106 45.100 0.409 0.000 0.887 299 G HN 0.876 nan 8.290 nan 0.000 0.484 300 K N -0.919 119.627 120.400 0.243 0.000 3.860 300 K HA -0.322 4.001 4.320 0.005 0.000 0.215 300 K C 2.070 178.778 176.600 0.180 0.000 0.729 300 K CA 2.184 58.582 56.287 0.185 0.000 0.634 300 K CB -1.177 31.421 32.500 0.164 0.000 0.774 300 K HN 0.441 nan 8.250 nan 0.000 0.793 301 K N 0.627 121.128 120.400 0.168 0.000 2.211 301 K HA -0.137 4.186 4.320 0.005 0.000 0.204 301 K C 2.051 178.753 176.600 0.169 0.000 1.047 301 K CA 1.976 58.344 56.287 0.135 0.000 0.935 301 K CB -0.300 32.255 32.500 0.091 0.000 0.728 301 K HN 0.663 nan 8.250 nan 0.000 0.452 302 T N -1.483 113.230 114.554 0.264 0.000 3.072 302 T HA -0.088 4.265 4.350 0.005 0.000 0.266 302 T C 0.952 175.828 174.700 0.293 0.000 1.127 302 T CA 0.528 62.837 62.100 0.348 0.000 1.107 302 T CB 0.075 69.295 68.868 0.586 0.000 0.910 302 T HN 0.161 nan 8.240 nan 0.000 0.513 303 Q N -1.026 118.903 119.800 0.214 0.000 2.645 303 Q HA -0.201 4.142 4.340 0.005 0.000 0.188 303 Q C 0.683 176.747 176.000 0.107 0.000 2.862 303 Q CA 1.699 57.574 55.803 0.120 0.000 0.227 303 Q CB -2.169 26.604 28.738 0.059 0.000 0.207 303 Q HN 0.587 nan 8.270 nan 0.000 0.418 304 V N 1.951 121.932 119.914 0.112 0.000 2.607 304 V HA 0.335 4.458 4.120 0.005 0.000 0.289 304 V C 0.415 176.744 176.094 0.393 0.000 1.053 304 V CA -0.154 62.226 62.300 0.133 0.000 0.996 304 V CB 1.340 33.103 31.823 -0.101 0.000 0.995 304 V HN 0.554 nan 8.190 nan 0.000 0.476 305 C N 4.788 124.271 119.300 0.304 0.000 2.407 305 C HA 1.063 5.526 4.460 0.005 0.000 0.366 305 C C 0.792 175.779 174.990 -0.004 0.000 1.213 305 C CA 0.319 59.469 59.018 0.220 0.000 2.011 305 C CB 0.674 28.477 27.740 0.105 0.000 2.306 305 C HN 1.334 nan 8.230 nan 0.000 0.527 306 G N -0.718 107.641 108.800 -0.736 0.000 2.344 306 G HA2 0.512 4.475 3.960 0.005 0.000 0.282 306 G HA3 0.512 4.475 3.960 0.005 0.000 0.282 306 G C -1.370 172.810 174.900 -1.200 0.000 1.281 306 G CA 0.335 44.952 45.100 -0.805 0.000 0.877 306 G HN 1.670 nan 8.290 nan 0.000 0.494 307 V N -2.621 116.960 119.914 -0.554 0.000 2.962 307 V HA 0.914 5.037 4.120 0.005 0.000 0.313 307 V C -0.230 175.894 176.094 0.050 0.000 1.099 307 V CA -1.101 61.071 62.300 -0.213 0.000 0.971 307 V CB 1.842 33.636 31.823 -0.049 0.000 1.028 307 V HN 0.954 nan 8.190 nan 0.000 0.430 308 M N 3.196 122.848 119.600 0.086 0.000 2.311 308 M HA 0.917 5.400 4.480 0.005 0.000 0.325 308 M C -0.331 175.862 176.300 -0.178 0.000 1.061 308 M CA -0.589 54.704 55.300 -0.012 0.000 0.957 308 M CB 2.033 34.664 32.600 0.053 0.000 1.646 308 M HN 1.068 nan 8.290 nan 0.000 0.434 309 A N 1.794 124.433 122.820 -0.302 0.000 2.539 309 A HA 1.061 5.384 4.320 0.005 0.000 0.296 309 A C -0.336 177.124 177.584 -0.207 0.000 1.073 309 A CA -0.071 51.757 52.037 -0.349 0.000 0.700 309 A CB 2.025 20.636 19.000 -0.649 0.000 1.296 309 A HN 1.038 nan 8.150 nan 0.000 0.405 310 G N -0.211 108.505 108.800 -0.141 0.000 2.498 310 G HA2 0.515 4.478 3.960 0.005 0.000 0.181 310 G HA3 0.515 4.478 3.960 0.005 0.000 0.181 310 G C 0.266 175.106 174.900 -0.099 0.000 1.169 310 G CA 0.798 45.864 45.100 -0.056 0.000 0.992 310 G HN 1.389 nan 8.290 nan 0.000 0.490 311 R N -1.024 119.424 120.500 -0.086 0.000 3.793 311 R HA -0.265 4.078 4.340 0.005 0.000 0.464 311 R C 2.094 178.352 176.300 -0.071 0.000 0.241 311 R CA 2.350 58.395 56.100 -0.091 0.000 1.464 311 R CB -1.177 29.036 30.300 -0.146 0.000 0.954 311 R HN 0.558 nan 8.270 nan 0.000 0.583 312 R N 0.199 120.612 120.500 -0.144 0.000 2.237 312 R HA -0.033 4.310 4.340 0.005 0.000 0.219 312 R C 2.128 178.406 176.300 -0.037 0.000 1.080 312 R CA 1.252 57.294 56.100 -0.096 0.000 0.995 312 R CB -0.053 30.115 30.300 -0.220 0.000 0.875 312 R HN 0.325 nan 8.270 nan 0.000 0.462 313 V N 1.710 121.507 119.914 -0.194 0.000 2.324 313 V HA -0.279 3.844 4.120 0.005 0.000 0.250 313 V C 1.612 177.866 176.094 0.267 0.000 1.060 313 V CA 1.928 64.188 62.300 -0.067 0.000 1.042 313 V CB -0.374 31.415 31.823 -0.057 0.000 0.650 313 V HN 0.314 nan 8.190 nan 0.000 0.450 314 D N -0.375 120.142 120.400 0.195 0.000 2.310 314 D HA -0.139 4.504 4.640 0.005 0.000 0.212 314 D C 2.025 178.454 176.300 0.214 0.000 0.965 314 D CA 0.809 54.934 54.000 0.208 0.000 0.879 314 D CB -0.068 40.844 40.800 0.187 0.000 0.921 314 D HN 0.617 nan 8.370 nan 0.000 0.510 315 E N 0.189 120.558 120.200 0.283 0.000 2.338 315 E HA -0.041 4.312 4.350 0.005 0.000 0.197 315 E C 0.297 177.019 176.600 0.203 0.000 1.007 315 E CA 0.265 56.819 56.400 0.257 0.000 0.849 315 E CB 0.563 30.460 29.700 0.328 0.000 0.774 315 E HN 0.009 nan 8.360 nan 0.000 0.506 316 V N 1.365 121.413 119.914 0.224 0.000 2.311 316 V HA 0.181 4.304 4.120 0.005 0.000 0.275 316 V C 0.831 176.974 176.094 0.082 0.000 1.022 316 V CA -0.034 62.297 62.300 0.052 0.000 0.830 316 V CB 1.056 32.795 31.823 -0.139 0.000 1.012 316 V HN 0.152 nan 8.190 nan 0.000 0.452 317 A N 3.976 126.823 122.820 0.044 0.000 1.969 317 A HA -0.095 4.229 4.320 0.005 0.000 0.218 317 A C 1.281 178.884 177.584 0.032 0.000 1.169 317 A CA 1.504 53.568 52.037 0.046 0.000 0.635 317 A CB -0.185 18.832 19.000 0.029 0.000 0.810 317 A HN 0.872 nan 8.150 nan 0.000 0.445 318 D N 0.244 120.650 120.400 0.009 0.000 2.894 318 D HA 0.125 4.768 4.640 0.005 0.000 0.248 318 D C -0.063 176.230 176.300 -0.010 0.000 1.291 318 D CA -0.501 53.497 54.000 -0.004 0.000 0.840 318 D CB -1.289 39.500 40.800 -0.018 0.000 1.044 318 D HN 0.590 nan 8.370 nan 0.000 0.484 319 N N -0.841 117.869 118.700 0.017 0.000 2.317 319 N HA 0.025 4.768 4.740 0.005 0.000 0.245 319 N C 1.427 176.877 175.510 -0.100 0.000 1.294 319 N CA -0.240 52.820 53.050 0.016 0.000 0.924 319 N CB 0.836 39.408 38.487 0.141 0.000 1.186 319 N HN -0.082 nan 8.380 nan 0.000 0.495 320 V N -3.693 116.061 119.914 -0.266 0.000 3.078 320 V HA -0.002 4.121 4.120 0.005 0.000 0.265 320 V C 0.938 176.688 176.094 -0.573 0.000 1.122 320 V CA 1.117 63.139 62.300 -0.465 0.000 1.141 320 V CB -1.366 30.075 31.823 -0.637 0.000 0.735 320 V HN 0.588 nan 8.190 nan 0.000 0.498 321 F N 0.980 120.822 119.950 -0.180 0.000 2.789 321 F HA 0.581 5.111 4.527 0.005 0.000 0.300 321 F C 2.253 177.980 175.800 -0.122 0.000 1.132 321 F CA 0.728 58.612 58.000 -0.192 0.000 1.404 321 F CB -0.246 38.517 39.000 -0.394 0.000 1.114 321 F HN 0.259 nan 8.300 nan 0.000 0.584 322 A N -0.758 122.069 122.820 0.012 0.000 2.229 322 A HA 0.393 4.716 4.320 0.005 0.000 0.211 322 A C 0.454 178.049 177.584 0.018 0.000 1.193 322 A CA 0.193 52.250 52.037 0.032 0.000 0.879 322 A CB 0.048 19.065 19.000 0.028 0.000 0.911 322 A HN -0.018 nan 8.150 nan 0.000 0.492 323 V N 2.283 122.185 119.914 -0.020 0.000 2.417 323 V HA 0.346 4.469 4.120 0.005 0.000 0.291 323 V C -2.605 173.477 176.094 -0.020 0.000 1.024 323 V CA -1.909 60.379 62.300 -0.020 0.000 0.861 323 V CB 1.341 33.140 31.823 -0.040 0.000 0.985 323 V HN 0.184 nan 8.190 nan 0.000 0.436 324 P HA 0.137 nan 4.420 nan 0.000 0.268 324 P C 0.610 177.912 177.300 0.003 0.000 1.205 324 P CA 0.395 63.508 63.100 0.022 0.000 0.771 324 P CB 0.733 32.453 31.700 0.034 0.000 0.858 325 S N 0.479 116.187 115.700 0.014 0.000 3.228 325 S HA -0.176 4.297 4.470 0.005 0.000 0.282 325 S C 1.509 176.093 174.600 -0.027 0.000 1.286 325 S CA 0.838 59.042 58.200 0.006 0.000 1.066 325 S CB -0.970 62.235 63.200 0.008 0.000 1.277 325 S HN 0.498 nan 8.310 nan 0.000 0.661 326 R N -0.040 120.419 120.500 -0.069 0.000 2.075 326 R HA 0.234 4.577 4.340 0.005 0.000 0.226 326 R C 0.906 177.116 176.300 -0.151 0.000 1.114 326 R CA 0.925 56.958 56.100 -0.111 0.000 0.972 326 R CB -0.188 30.017 30.300 -0.159 0.000 0.869 326 R HN 0.507 nan 8.270 nan 0.000 0.437 327 L N 0.349 121.443 121.223 -0.215 0.000 2.346 327 L HA 0.681 5.024 4.340 0.005 0.000 0.276 327 L C -0.349 176.535 176.870 0.023 0.000 1.006 327 L CA -0.816 53.859 54.840 -0.275 0.000 0.817 327 L CB 2.024 43.568 42.059 -0.858 0.000 1.272 327 L HN 0.005 nan 8.230 nan 0.000 0.421 328 A N 1.897 124.825 122.820 0.181 0.000 2.566 328 A HA 0.847 5.170 4.320 0.005 0.000 0.290 328 A C -1.041 176.679 177.584 0.227 0.000 1.071 328 A CA -0.239 51.965 52.037 0.278 0.000 0.658 328 A CB 1.913 20.993 19.000 0.133 0.000 1.285 328 A HN 0.704 nan 8.150 nan 0.000 0.427 329 S N -1.251 114.541 115.700 0.154 0.000 2.625 329 S HA 0.654 5.127 4.470 0.005 0.000 0.271 329 S C 0.635 175.225 174.600 -0.017 0.000 1.161 329 S CA 0.340 58.577 58.200 0.062 0.000 0.820 329 S CB 0.926 64.183 63.200 0.094 0.000 1.137 329 S HN 1.004 nan 8.310 nan 0.000 0.470 330 T N 0.747 115.213 114.554 -0.147 0.000 2.652 330 T HA -0.072 4.281 4.350 0.005 0.000 0.267 330 T C 0.889 175.456 174.700 -0.221 0.000 1.039 330 T CA 1.772 63.681 62.100 -0.319 0.000 1.153 330 T CB -0.349 68.095 68.868 -0.706 0.000 0.863 330 T HN 0.665 nan 8.240 nan 0.000 0.428 331 W N 0.508 121.811 121.300 0.004 0.000 2.640 331 W HA 0.369 5.032 4.660 0.005 0.000 0.268 331 W C 1.746 178.260 176.519 -0.007 0.000 1.263 331 W CA 0.474 57.815 57.345 -0.007 0.000 1.344 331 W CB -0.817 28.633 29.460 -0.016 0.000 1.093 331 W HN 0.499 nan 8.180 nan 0.000 0.603 332 G N 1.683 110.593 108.800 0.182 0.000 2.295 332 G HA2 0.086 4.049 3.960 0.005 0.000 0.287 332 G HA3 0.086 4.049 3.960 0.005 0.000 0.287 332 G C 0.642 175.590 174.900 0.080 0.000 1.055 332 G CA 0.581 45.727 45.100 0.077 0.000 0.922 332 G HN 0.827 nan 8.290 nan 0.000 0.503 333 G N -0.938 107.922 108.800 0.101 0.000 2.730 333 G HA2 0.112 4.075 3.960 0.005 0.000 0.686 333 G HA3 0.112 4.075 3.960 0.005 0.000 0.686 333 G C -0.389 174.502 174.900 -0.014 0.000 1.343 333 G CA 0.086 45.211 45.100 0.040 0.000 0.826 333 G HN 1.293 nan 8.290 nan 0.000 0.582 334 N N 0.174 118.811 118.700 -0.104 0.000 2.419 334 N HA 0.306 5.049 4.740 0.005 0.000 0.264 334 N C 1.509 176.897 175.510 -0.204 0.000 1.031 334 N CA -0.560 52.377 53.050 -0.188 0.000 0.951 334 N CB 1.375 39.738 38.487 -0.207 0.000 1.101 334 N HN 0.647 nan 8.380 nan 0.000 0.488 335 L N 4.263 125.379 121.223 -0.179 0.000 2.079 335 L HA -0.121 4.222 4.340 0.005 0.000 0.210 335 L C 1.897 178.664 176.870 -0.171 0.000 1.081 335 L CA 1.902 56.645 54.840 -0.162 0.000 0.752 335 L CB -0.768 41.232 42.059 -0.099 0.000 0.896 335 L HN 0.592 nan 8.230 nan 0.000 0.433 336 T N -0.614 113.841 114.554 -0.166 0.000 2.720 336 T HA -0.175 4.178 4.350 0.005 0.000 0.268 336 T C 1.476 176.096 174.700 -0.133 0.000 1.037 336 T CA 1.582 63.597 62.100 -0.143 0.000 1.144 336 T CB -0.365 68.416 68.868 -0.145 0.000 0.864 336 T HN 0.393 nan 8.240 nan 0.000 0.444 337 D N 0.886 121.188 120.400 -0.164 0.000 2.144 337 D HA -0.009 4.634 4.640 0.005 0.000 0.199 337 D C 2.088 178.229 176.300 -0.266 0.000 0.984 337 D CA 0.926 54.830 54.000 -0.160 0.000 0.834 337 D CB -0.310 40.403 40.800 -0.146 0.000 0.955 337 D HN 0.391 nan 8.370 nan 0.000 0.465 338 M N 0.064 119.392 119.600 -0.453 0.000 2.086 338 M HA -0.144 4.339 4.480 0.005 0.000 0.261 338 M C 2.321 178.431 176.300 -0.317 0.000 1.067 338 M CA 0.984 55.778 55.300 -0.844 0.000 1.116 338 M CB -0.164 31.926 32.600 -0.850 0.000 1.348 338 M HN -0.101 nan 8.290 nan 0.000 0.407 339 V N -0.060 119.789 119.914 -0.109 0.000 2.307 339 V HA -0.260 3.863 4.120 0.005 0.000 0.245 339 V C 2.359 178.601 176.094 0.247 0.000 1.045 339 V CA 1.883 64.236 62.300 0.088 0.000 1.024 339 V CB -0.809 31.038 31.823 0.040 0.000 0.651 339 V HN 0.450 nan 8.190 nan 0.000 0.449 340 R N 0.180 120.790 120.500 0.182 0.000 2.083 340 R HA -0.181 4.162 4.340 0.005 0.000 0.237 340 R C 2.339 178.715 176.300 0.127 0.000 1.137 340 R CA 1.753 58.000 56.100 0.246 0.000 0.951 340 R CB -0.511 29.877 30.300 0.147 0.000 0.851 340 R HN 0.491 nan 8.270 nan 0.000 0.434 341 A N 1.148 124.022 122.820 0.088 0.000 1.908 341 A HA -0.217 4.106 4.320 0.005 0.000 0.218 341 A C 2.180 179.898 177.584 0.223 0.000 1.181 341 A CA 1.559 53.689 52.037 0.155 0.000 0.627 341 A CB -0.673 18.448 19.000 0.201 0.000 0.818 341 A HN 0.425 nan 8.150 nan 0.000 0.445 342 R N -0.767 119.910 120.500 0.295 0.000 2.094 342 R HA -0.230 4.113 4.340 0.005 0.000 0.239 342 R C 2.356 178.695 176.300 0.065 0.000 1.137 342 R CA 2.076 58.325 56.100 0.247 0.000 0.943 342 R CB -0.272 30.188 30.300 0.266 0.000 0.850 342 R HN 0.376 nan 8.270 nan 0.000 0.433 343 R N 0.740 121.230 120.500 -0.017 0.000 2.081 343 R HA -0.021 4.322 4.340 0.005 0.000 0.235 343 R C 2.205 178.383 176.300 -0.203 0.000 1.131 343 R CA 1.626 57.578 56.100 -0.246 0.000 0.960 343 R CB -0.574 29.241 30.300 -0.809 0.000 0.856 343 R HN 0.362 nan 8.270 nan 0.000 0.436 344 I N 0.158 120.652 120.570 -0.126 0.000 2.163 344 I HA -0.328 3.845 4.170 0.005 0.000 0.243 344 I C 2.033 178.093 176.117 -0.095 0.000 1.085 344 I CA 1.378 62.624 61.300 -0.091 0.000 1.347 344 I CB -0.290 37.696 38.000 -0.024 0.000 1.044 344 I HN 0.164 nan 8.210 nan 0.000 0.408 345 L N 0.121 121.308 121.223 -0.060 0.000 2.083 345 L HA -0.223 4.120 4.340 0.005 0.000 0.209 345 L C 2.485 179.268 176.870 -0.144 0.000 1.083 345 L CA 1.454 56.232 54.840 -0.103 0.000 0.752 345 L CB -0.634 41.386 42.059 -0.064 0.000 0.899 345 L HN 0.283 nan 8.230 nan 0.000 0.433 346 E N -0.405 119.726 120.200 -0.115 0.000 2.110 346 E HA -0.189 4.164 4.350 0.005 0.000 0.193 346 E C 2.270 178.782 176.600 -0.147 0.000 0.988 346 E CA 1.272 57.599 56.400 -0.122 0.000 0.804 346 E CB -0.053 29.587 29.700 -0.100 0.000 0.745 346 E HN 0.275 nan 8.360 nan 0.000 0.458 347 V N 1.422 121.242 119.914 -0.156 0.000 2.307 347 V HA -0.262 3.861 4.120 0.005 0.000 0.245 347 V C 2.252 178.233 176.094 -0.190 0.000 1.045 347 V CA 1.521 63.727 62.300 -0.156 0.000 1.024 347 V CB -0.402 31.334 31.823 -0.145 0.000 0.651 347 V HN 0.268 nan 8.190 nan 0.000 0.449 348 I N 0.091 120.522 120.570 -0.231 0.000 2.151 348 I HA -0.331 3.842 4.170 0.005 0.000 0.243 348 I C 2.639 178.501 176.117 -0.425 0.000 1.080 348 I CA 2.302 63.389 61.300 -0.356 0.000 1.339 348 I CB -0.372 37.366 38.000 -0.438 0.000 1.039 348 I HN 0.454 nan 8.210 nan 0.000 0.409 349 E N 1.086 121.074 120.200 -0.353 0.000 2.047 349 E HA -0.233 4.120 4.350 0.005 0.000 0.191 349 E C 2.250 178.723 176.600 -0.211 0.000 0.987 349 E CA 1.350 57.572 56.400 -0.297 0.000 0.799 349 E CB -0.049 29.522 29.700 -0.215 0.000 0.752 349 E HN 0.482 nan 8.360 nan 0.000 0.449 350 A N 0.833 123.551 122.820 -0.171 0.000 1.929 350 A HA -0.131 4.192 4.320 0.005 0.000 0.216 350 A C 1.700 179.211 177.584 -0.121 0.000 1.176 350 A CA 1.354 53.315 52.037 -0.126 0.000 0.628 350 A CB -0.218 18.718 19.000 -0.107 0.000 0.816 350 A HN 0.310 nan 8.150 nan 0.000 0.444 351 E N -1.289 118.825 120.200 -0.143 0.000 2.481 351 E HA 0.287 4.640 4.350 0.005 0.000 0.198 351 E C 0.712 177.235 176.600 -0.130 0.000 1.027 351 E CA 0.132 56.459 56.400 -0.122 0.000 0.900 351 E CB 0.104 29.735 29.700 -0.115 0.000 0.993 351 E HN 0.653 nan 8.360 nan 0.000 0.482 352 G N 2.166 110.864 108.800 -0.169 0.000 2.295 352 G HA2 -0.289 3.674 3.960 0.005 0.000 0.287 352 G HA3 -0.289 3.674 3.960 0.005 0.000 0.287 352 G C 0.685 175.494 174.900 -0.152 0.000 1.055 352 G CA 0.185 45.188 45.100 -0.161 0.000 0.922 352 G HN 0.295 nan 8.290 nan 0.000 0.503 353 L N -1.296 119.788 121.223 -0.233 0.000 2.275 353 L HA 0.016 4.359 4.340 0.005 0.000 0.215 353 L C 2.707 179.570 176.870 -0.011 0.000 1.119 353 L CA 0.690 55.437 54.840 -0.155 0.000 0.790 353 L CB -0.423 41.527 42.059 -0.181 0.000 0.919 353 L HN 0.332 nan 8.230 nan 0.000 0.443 354 F N 0.684 120.574 119.950 -0.101 0.000 2.102 354 F HA -0.223 4.307 4.527 0.006 0.000 0.298 354 F C 2.667 178.429 175.800 -0.063 0.000 1.105 354 F CA 1.444 59.385 58.000 -0.099 0.000 1.239 354 F CB -0.918 38.010 39.000 -0.119 0.000 0.991 354 F HN 0.102 nan 8.300 nan 0.000 0.474 355 E N 0.580 120.863 120.200 0.138 0.000 2.106 355 E HA -0.182 4.171 4.350 0.005 0.000 0.192 355 E C 2.361 179.006 176.600 0.075 0.000 0.984 355 E CA 1.118 57.566 56.400 0.080 0.000 0.806 355 E CB -0.284 29.443 29.700 0.045 0.000 0.750 355 E HN 0.230 nan 8.360 nan 0.000 0.458 356 R N -0.457 120.073 120.500 0.049 0.000 2.096 356 R HA -0.096 4.247 4.340 0.005 0.000 0.235 356 R C 2.159 178.507 176.300 0.080 0.000 1.127 356 R CA 1.347 57.478 56.100 0.052 0.000 0.968 356 R CB -0.346 29.907 30.300 -0.078 0.000 0.861 356 R HN 0.256 nan 8.270 nan 0.000 0.440 357 A N 0.005 122.858 122.820 0.055 0.000 1.933 357 A HA -0.099 4.224 4.320 0.005 0.000 0.218 357 A C 2.217 179.855 177.584 0.091 0.000 1.175 357 A CA 1.449 53.526 52.037 0.066 0.000 0.628 357 A CB -0.456 18.580 19.000 0.059 0.000 0.814 357 A HN 0.204 nan 8.150 nan 0.000 0.444 358 V N 0.004 119.967 119.914 0.081 0.000 2.255 358 V HA -0.284 3.839 4.120 0.005 0.000 0.247 358 V C 2.786 178.932 176.094 0.088 0.000 1.051 358 V CA 2.144 64.485 62.300 0.068 0.000 1.018 358 V CB -0.763 31.091 31.823 0.050 0.000 0.641 358 V HN 0.539 nan 8.190 nan 0.000 0.445 359 Q N -0.768 119.100 119.800 0.114 0.000 2.046 359 Q HA -0.137 4.206 4.340 0.005 0.000 0.200 359 Q C 2.216 178.269 176.000 0.089 0.000 0.975 359 Q CA 1.658 57.517 55.803 0.094 0.000 0.836 359 Q CB -0.524 28.267 28.738 0.088 0.000 0.896 359 Q HN 0.745 nan 8.270 nan 0.000 0.428 360 H N -0.950 118.139 119.070 0.032 0.000 2.462 360 H HA 0.006 4.565 4.556 0.005 0.000 0.292 360 H C 1.942 177.325 175.328 0.091 0.000 1.049 360 H CA 0.888 56.964 56.048 0.047 0.000 1.334 360 H CB 0.145 29.907 29.762 0.001 0.000 1.404 360 H HN 0.337 nan 8.280 nan 0.000 0.544 361 G N 1.303 110.208 108.800 0.175 0.000 2.418 361 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 361 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 361 G C 1.726 176.672 174.900 0.078 0.000 1.158 361 G CA 0.351 45.516 45.100 0.108 0.000 0.771 361 G HN 0.296 nan 8.290 nan 0.000 0.545 362 K N -0.838 119.608 120.400 0.076 0.000 2.057 362 K HA -0.112 4.211 4.320 0.005 0.000 0.207 362 K C 2.155 178.779 176.600 0.040 0.000 1.049 362 K CA 1.227 57.541 56.287 0.045 0.000 0.931 362 K CB -0.327 32.198 32.500 0.043 0.000 0.714 362 K HN 0.408 nan 8.250 nan 0.000 0.440 363 Y N 1.425 121.693 120.300 -0.054 0.000 2.114 363 Y HA -0.260 4.293 4.550 0.005 0.000 0.284 363 Y C 2.107 177.964 175.900 -0.070 0.000 1.143 363 Y CA 1.302 59.356 58.100 -0.076 0.000 1.135 363 Y CB -0.297 38.090 38.460 -0.123 0.000 0.980 363 Y HN -0.027 nan 8.280 nan 0.000 0.499 364 L N 0.871 122.135 121.223 0.068 0.000 2.012 364 L HA -0.183 4.160 4.340 0.005 0.000 0.210 364 L C 2.468 179.250 176.870 -0.147 0.000 1.073 364 L CA 2.155 56.958 54.840 -0.061 0.000 0.748 364 L CB -0.992 41.047 42.059 -0.035 0.000 0.891 364 L HN 0.191 nan 8.230 nan 0.000 0.431 365 R N 0.240 120.688 120.500 -0.088 0.000 2.091 365 R HA -0.092 4.251 4.340 0.005 0.000 0.238 365 R C 2.176 178.405 176.300 -0.118 0.000 1.136 365 R CA 1.813 57.864 56.100 -0.082 0.000 0.959 365 R CB -1.046 29.229 30.300 -0.041 0.000 0.856 365 R HN 0.501 nan 8.270 nan 0.000 0.437 366 A N 0.773 123.501 122.820 -0.154 0.000 1.908 366 A HA -0.159 4.164 4.320 0.005 0.000 0.218 366 A C 2.060 179.512 177.584 -0.219 0.000 1.181 366 A CA 1.586 53.513 52.037 -0.183 0.000 0.627 366 A CB -0.468 18.399 19.000 -0.222 0.000 0.818 366 A HN 0.236 nan 8.150 nan 0.000 0.445 367 R N -0.335 119.989 120.500 -0.293 0.000 2.115 367 R HA 0.010 4.353 4.340 0.005 0.000 0.230 367 R C 1.994 178.185 176.300 -0.182 0.000 1.111 367 R CA 1.065 57.011 56.100 -0.257 0.000 0.976 367 R CB -0.929 29.197 30.300 -0.289 0.000 0.870 367 R HN 0.611 nan 8.270 nan 0.000 0.445 368 L N 0.541 121.659 121.223 -0.174 0.000 2.156 368 L HA -0.126 4.217 4.340 0.005 0.000 0.208 368 L C 1.745 178.543 176.870 -0.121 0.000 1.095 368 L CA 0.968 55.717 54.840 -0.151 0.000 0.770 368 L CB -0.425 41.582 42.059 -0.087 0.000 0.914 368 L HN 0.028 nan 8.230 nan 0.000 0.439 369 D N 0.415 120.755 120.400 -0.100 0.000 2.117 369 D HA -0.180 4.463 4.640 0.005 0.000 0.197 369 D C 2.088 178.343 176.300 -0.076 0.000 0.987 369 D CA 1.171 55.125 54.000 -0.077 0.000 0.829 369 D CB -0.014 40.743 40.800 -0.072 0.000 0.961 369 D HN 0.367 nan 8.370 nan 0.000 0.460 370 E N 0.238 120.384 120.200 -0.090 0.000 2.085 370 E HA -0.132 4.221 4.350 0.005 0.000 0.194 370 E C 2.374 178.947 176.600 -0.045 0.000 0.994 370 E CA 0.425 56.780 56.400 -0.075 0.000 0.801 370 E CB -0.106 29.541 29.700 -0.088 0.000 0.743 370 E HN 0.254 nan 8.360 nan 0.000 0.453 371 L N 0.443 121.636 121.223 -0.049 0.000 2.083 371 L HA -0.194 4.149 4.340 0.005 0.000 0.209 371 L C 2.522 179.420 176.870 0.047 0.000 1.083 371 L CA 0.949 55.800 54.840 0.018 0.000 0.752 371 L CB -0.358 41.614 42.059 -0.145 0.000 0.899 371 L HN 0.164 nan 8.230 nan 0.000 0.433 372 A N -0.294 122.501 122.820 -0.042 0.000 1.930 372 A HA -0.138 4.185 4.320 0.005 0.000 0.217 372 A C 2.485 180.066 177.584 -0.005 0.000 1.175 372 A CA 1.575 53.599 52.037 -0.020 0.000 0.627 372 A CB -0.592 18.388 19.000 -0.033 0.000 0.815 372 A HN 0.411 nan 8.150 nan 0.000 0.443 373 A N -0.070 122.731 122.820 -0.031 0.000 1.898 373 A HA -0.135 4.188 4.320 0.005 0.000 0.216 373 A C 1.725 179.252 177.584 -0.095 0.000 1.181 373 A CA 1.816 53.822 52.037 -0.053 0.000 0.620 373 A CB -0.448 18.517 19.000 -0.059 0.000 0.819 373 A HN 0.428 nan 8.150 nan 0.000 0.442 374 D N -1.357 118.967 120.400 -0.127 0.000 2.194 374 D HA 0.033 4.676 4.640 0.005 0.000 0.204 374 D C -0.248 175.690 176.300 -0.602 0.000 0.964 374 D CA 0.900 54.685 54.000 -0.359 0.000 0.846 374 D CB -0.078 40.476 40.800 -0.409 0.000 0.962 374 D HN 0.456 nan 8.370 nan 0.000 0.490 375 F N 0.344 120.258 119.950 -0.060 0.000 2.542 375 F HA 0.259 4.789 4.527 0.005 0.000 0.323 375 F C -1.613 174.163 175.800 -0.040 0.000 1.411 375 F CA -1.726 56.246 58.000 -0.048 0.000 1.124 375 F CB 1.504 40.469 39.000 -0.058 0.000 1.331 375 F HN -0.166 nan 8.300 nan 0.000 0.560 376 P HA -0.192 nan 4.420 nan 0.000 0.219 376 P C 1.278 178.613 177.300 0.058 0.000 1.146 376 P CA 1.403 64.528 63.100 0.041 0.000 0.808 376 P CB 0.373 32.076 31.700 0.005 0.000 0.779 377 A N -1.201 121.663 122.820 0.074 0.000 2.275 377 A HA 0.205 4.528 4.320 0.005 0.000 0.212 377 A C 1.937 179.571 177.584 0.083 0.000 1.201 377 A CA 0.489 52.567 52.037 0.068 0.000 0.843 377 A CB -0.396 18.638 19.000 0.058 0.000 0.873 377 A HN 0.093 nan 8.150 nan 0.000 0.492 378 V N -1.463 118.515 119.914 0.108 0.000 2.996 378 V HA 0.083 4.206 4.120 0.005 0.000 0.235 378 V C 0.576 176.731 176.094 0.101 0.000 1.205 378 V CA 0.410 62.771 62.300 0.101 0.000 1.225 378 V CB 0.356 32.238 31.823 0.099 0.000 0.995 378 V HN 0.065 nan 8.190 nan 0.000 0.484 379 V N 3.915 123.871 119.914 0.070 0.000 2.339 379 V HA 0.359 4.482 4.120 0.005 0.000 0.261 379 V C -0.348 175.786 176.094 0.067 0.000 1.058 379 V CA 0.093 62.392 62.300 -0.002 0.000 0.897 379 V CB 0.326 32.008 31.823 -0.235 0.000 1.052 379 V HN 0.239 nan 8.190 nan 0.000 0.480 380 L N 3.491 124.815 121.223 0.167 0.000 2.331 380 L HA 0.582 4.925 4.340 0.005 0.000 0.275 380 L C 0.562 177.526 176.870 0.158 0.000 1.022 380 L CA -0.736 54.185 54.840 0.134 0.000 0.812 380 L CB 1.075 43.206 42.059 0.120 0.000 1.257 380 L HN 0.562 nan 8.230 nan 0.000 0.435 381 D N 1.457 121.920 120.400 0.104 0.000 2.697 381 D HA -0.112 4.531 4.640 0.005 0.000 0.238 381 D C -2.236 174.136 176.300 0.119 0.000 1.152 381 D CA -0.028 54.029 54.000 0.094 0.000 0.666 381 D CB -0.243 40.614 40.800 0.095 0.000 1.037 381 D HN 0.160 nan 8.370 nan 0.000 0.423 382 P HA 0.138 nan 4.420 nan 0.000 0.271 382 P C -0.068 177.262 177.300 0.050 0.000 1.220 382 P CA 0.295 63.465 63.100 0.117 0.000 0.768 382 P CB 0.630 32.357 31.700 0.044 0.000 0.848 383 R N 1.331 121.864 120.500 0.054 0.000 2.716 383 R HA 0.878 5.221 4.340 0.005 0.000 0.271 383 R C -1.017 175.260 176.300 -0.038 0.000 1.028 383 R CA -1.009 55.054 56.100 -0.062 0.000 0.883 383 R CB 1.372 31.600 30.300 -0.120 0.000 1.250 383 R HN 0.594 nan 8.270 nan 0.000 0.465 384 G N 0.646 109.345 108.800 -0.168 0.000 2.340 384 G HA2 0.357 4.320 3.960 0.005 0.000 0.298 384 G HA3 0.357 4.320 3.960 0.005 0.000 0.298 384 G C -1.993 172.936 174.900 0.048 0.000 1.498 384 G CA -1.048 44.066 45.100 0.024 0.000 0.847 384 G HN 0.614 nan 8.290 nan 0.000 0.594 385 R N 0.267 120.888 120.500 0.203 0.000 2.514 385 R HA 0.584 4.927 4.340 0.005 0.000 0.296 385 R C 0.917 177.278 176.300 0.102 0.000 1.012 385 R CA 0.876 57.064 56.100 0.148 0.000 0.897 385 R CB 1.213 31.641 30.300 0.214 0.000 1.184 385 R HN 2.400 nan 8.270 nan 0.000 0.440 386 G N 2.797 111.637 108.800 0.065 0.000 2.596 386 G HA2 -0.358 3.605 3.960 0.005 0.000 0.295 386 G HA3 -0.358 3.605 3.960 0.005 0.000 0.295 386 G C 0.439 175.382 174.900 0.071 0.000 1.240 386 G CA 0.294 45.427 45.100 0.055 0.000 0.985 386 G HN 0.556 nan 8.290 nan 0.000 0.555 387 L N 0.513 121.777 121.223 0.068 0.000 2.599 387 L HA 0.296 4.639 4.340 0.005 0.000 0.230 387 L C 1.929 178.860 176.870 0.101 0.000 1.141 387 L CA 0.223 55.111 54.840 0.080 0.000 0.877 387 L CB -0.057 42.042 42.059 0.067 0.000 1.009 387 L HN 0.506 nan 8.230 nan 0.000 0.447 388 M N 0.855 120.517 119.600 0.103 0.000 2.725 388 M HA 0.199 4.682 4.480 0.005 0.000 0.322 388 M C -1.116 175.290 176.300 0.176 0.000 1.393 388 M CA 0.014 55.390 55.300 0.127 0.000 1.452 388 M CB -0.079 32.581 32.600 0.101 0.000 1.242 388 M HN 0.152 nan 8.290 nan 0.000 0.487 389 C N 3.292 122.711 119.300 0.199 0.000 2.779 389 C HA 1.014 5.477 4.460 0.005 0.000 0.314 389 C C -0.172 175.010 174.990 0.319 0.000 1.231 389 C CA -0.610 58.538 59.018 0.218 0.000 1.652 389 C CB 1.604 29.421 27.740 0.127 0.000 2.198 389 C HN 0.888 nan 8.230 nan 0.000 0.483 390 A N 1.157 124.156 122.820 0.297 0.000 2.610 390 A HA 0.974 5.297 4.320 0.005 0.000 0.291 390 A C -1.327 176.448 177.584 0.318 0.000 1.086 390 A CA -0.441 51.756 52.037 0.267 0.000 0.677 390 A CB 1.081 20.152 19.000 0.118 0.000 1.278 390 A HN 1.376 nan 8.150 nan 0.000 0.414 391 F N -1.079 118.973 119.950 0.169 0.000 2.664 391 F HA 0.904 5.434 4.527 0.005 0.000 0.317 391 F C -0.315 175.524 175.800 0.065 0.000 1.108 391 F CA -0.794 57.268 58.000 0.104 0.000 0.957 391 F CB 1.254 40.320 39.000 0.110 0.000 1.365 391 F HN 0.453 nan 8.300 nan 0.000 0.475 392 S N 0.958 116.811 115.700 0.257 0.000 2.600 392 S HA 0.834 5.307 4.470 0.005 0.000 0.300 392 S C -1.072 173.658 174.600 0.218 0.000 1.087 392 S CA -0.645 57.620 58.200 0.109 0.000 0.965 392 S CB 1.959 65.206 63.200 0.079 0.000 1.089 392 S HN 0.577 nan 8.310 nan 0.000 0.496 393 L N 1.722 123.011 121.223 0.110 0.000 2.313 393 L HA 0.490 4.833 4.340 0.005 0.000 0.268 393 L C -1.771 175.144 176.870 0.075 0.000 1.010 393 L CA -1.994 52.917 54.840 0.120 0.000 0.814 393 L CB 0.826 42.941 42.059 0.093 0.000 1.304 393 L HN 0.372 nan 8.230 nan 0.000 0.441 394 P HA -0.075 nan 4.420 nan 0.000 0.216 394 P C -0.125 177.198 177.300 0.038 0.000 1.150 394 P CA 1.090 64.222 63.100 0.053 0.000 0.837 394 P CB 0.070 31.800 31.700 0.050 0.000 0.786 395 T N -7.261 107.312 114.554 0.031 0.000 2.883 395 T HA 0.347 4.700 4.350 0.005 0.000 0.296 395 T C 0.965 175.670 174.700 0.009 0.000 1.117 395 T CA -0.529 61.583 62.100 0.020 0.000 1.006 395 T CB 1.061 69.940 68.868 0.018 0.000 1.191 395 T HN -0.288 nan 8.240 nan 0.000 0.508 396 T N 1.140 115.695 114.554 0.002 0.000 2.788 396 T HA -0.022 4.331 4.350 0.005 0.000 0.268 396 T C 2.353 177.047 174.700 -0.011 0.000 1.044 396 T CA 1.573 63.667 62.100 -0.010 0.000 1.139 396 T CB -0.774 68.088 68.868 -0.010 0.000 0.867 396 T HN 0.836 nan 8.240 nan 0.000 0.454 397 A N 2.031 124.849 122.820 -0.003 0.000 1.902 397 A HA -0.155 4.168 4.320 0.005 0.000 0.217 397 A C 2.129 179.713 177.584 -0.000 0.000 1.181 397 A CA 1.677 53.712 52.037 -0.003 0.000 0.623 397 A CB -0.595 18.406 19.000 0.002 0.000 0.818 397 A HN 0.339 nan 8.150 nan 0.000 0.443 398 D N -0.736 119.669 120.400 0.007 0.000 2.097 398 D HA -0.141 4.502 4.640 0.005 0.000 0.195 398 D C 2.129 178.433 176.300 0.007 0.000 0.989 398 D CA 0.967 54.975 54.000 0.014 0.000 0.827 398 D CB -0.343 40.474 40.800 0.029 0.000 0.966 398 D HN 0.266 nan 8.370 nan 0.000 0.456 399 R N 1.080 121.576 120.500 -0.007 0.000 2.073 399 R HA -0.132 4.211 4.340 0.005 0.000 0.234 399 R C 1.309 177.581 176.300 -0.047 0.000 1.134 399 R CA 1.367 57.445 56.100 -0.037 0.000 0.952 399 R CB -0.470 29.796 30.300 -0.058 0.000 0.850 399 R HN 0.095 nan 8.270 nan 0.000 0.433 400 D N 0.326 120.703 120.400 -0.039 0.000 2.144 400 D HA -0.163 4.480 4.640 0.005 0.000 0.199 400 D C 1.826 178.109 176.300 -0.027 0.000 0.984 400 D CA 1.170 55.144 54.000 -0.042 0.000 0.834 400 D CB -0.171 40.606 40.800 -0.038 0.000 0.955 400 D HN 0.264 nan 8.370 nan 0.000 0.465 401 E N 0.389 120.582 120.200 -0.012 0.000 2.072 401 E HA -0.113 4.240 4.350 0.005 0.000 0.191 401 E C 1.944 178.550 176.600 0.011 0.000 0.985 401 E CA 0.337 56.739 56.400 0.002 0.000 0.801 401 E CB -0.389 29.316 29.700 0.007 0.000 0.750 401 E HN 0.171 nan 8.360 nan 0.000 0.452 402 L N 0.353 121.580 121.223 0.008 0.000 2.042 402 L HA -0.104 4.239 4.340 0.005 0.000 0.210 402 L C 2.115 178.995 176.870 0.018 0.000 1.076 402 L CA 1.638 56.489 54.840 0.019 0.000 0.749 402 L CB -0.374 41.705 42.059 0.032 0.000 0.893 402 L HN 0.255 nan 8.230 nan 0.000 0.432 403 I N -0.966 119.597 120.570 -0.011 0.000 2.252 403 I HA -0.281 3.892 4.170 0.005 0.000 0.245 403 I C 2.629 178.781 176.117 0.057 0.000 1.102 403 I CA 1.138 62.432 61.300 -0.008 0.000 1.385 403 I CB -0.371 37.591 38.000 -0.063 0.000 1.064 403 I HN 0.259 nan 8.210 nan 0.000 0.414 404 R N 0.354 120.880 120.500 0.043 0.000 2.081 404 R HA -0.175 4.168 4.340 0.005 0.000 0.235 404 R C 2.359 178.747 176.300 0.146 0.000 1.131 404 R CA 1.155 57.309 56.100 0.090 0.000 0.960 404 R CB -0.274 30.051 30.300 0.041 0.000 0.856 404 R HN 0.398 nan 8.270 nan 0.000 0.436 405 Q N 0.320 120.175 119.800 0.092 0.000 2.124 405 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 405 Q C 2.110 178.164 176.000 0.090 0.000 0.977 405 Q CA 1.095 56.946 55.803 0.080 0.000 0.850 405 Q CB -0.151 28.616 28.738 0.047 0.000 0.901 405 Q HN 0.205 nan 8.270 nan 0.000 0.429 406 L N -0.263 121.023 121.223 0.104 0.000 2.093 406 L HA -0.117 4.226 4.340 0.005 0.000 0.208 406 L C 1.974 178.930 176.870 0.144 0.000 1.085 406 L CA 1.342 56.244 54.840 0.103 0.000 0.755 406 L CB -1.227 40.887 42.059 0.091 0.000 0.904 406 L HN 0.434 nan 8.230 nan 0.000 0.435 407 W N 0.616 121.935 121.300 0.031 0.000 2.335 407 W HA -0.263 4.400 4.660 0.005 0.000 0.311 407 W C 2.187 178.771 176.519 0.108 0.000 1.213 407 W CA 1.550 58.943 57.345 0.078 0.000 1.274 407 W CB -0.150 29.329 29.460 0.032 0.000 1.148 407 W HN 0.312 nan 8.180 nan 0.000 0.498 408 Q N -0.064 119.805 119.800 0.116 0.000 2.234 408 Q HA -0.187 4.156 4.340 0.005 0.000 0.206 408 Q C 1.900 177.842 176.000 -0.096 0.000 0.980 408 Q CA 1.405 57.211 55.803 0.005 0.000 0.869 408 Q CB -0.221 28.562 28.738 0.075 0.000 0.912 408 Q HN 0.251 nan 8.270 nan 0.000 0.436 409 R N -0.490 119.964 120.500 -0.075 0.000 2.356 409 R HA 0.259 4.603 4.340 0.005 0.000 0.234 409 R C 0.262 176.455 176.300 -0.178 0.000 0.929 409 R CA 0.448 56.489 56.100 -0.098 0.000 1.084 409 R CB 0.520 30.802 30.300 -0.029 0.000 1.105 409 R HN 0.156 nan 8.270 nan 0.000 0.515 410 A N 0.075 122.703 122.820 -0.320 0.000 2.846 410 A HA -0.145 4.178 4.320 0.005 0.000 0.287 410 A C -0.110 177.378 177.584 -0.159 0.000 1.469 410 A CA 0.606 52.327 52.037 -0.526 0.000 0.757 410 A CB -1.885 16.638 19.000 -0.796 0.000 1.033 410 A HN 0.100 nan 8.150 nan 0.000 0.516 411 V N 0.606 120.513 119.914 -0.011 0.000 2.487 411 V HA 0.563 4.686 4.120 0.005 0.000 0.298 411 V C 0.215 176.399 176.094 0.149 0.000 1.028 411 V CA -0.346 61.999 62.300 0.075 0.000 0.860 411 V CB 1.840 33.709 31.823 0.076 0.000 0.991 411 V HN 0.427 nan 8.190 nan 0.000 0.427 412 I N 6.209 126.875 120.570 0.159 0.000 2.312 412 I HA 0.597 4.770 4.170 0.005 0.000 0.290 412 I C -0.089 176.074 176.117 0.078 0.000 1.008 412 I CA -0.579 60.816 61.300 0.159 0.000 1.226 412 I CB 1.439 39.519 38.000 0.134 0.000 1.371 412 I HN 0.531 nan 8.210 nan 0.000 0.468 413 V N 4.726 124.638 119.914 -0.003 0.000 3.126 413 V HA 0.648 4.771 4.120 0.005 0.000 0.314 413 V C -0.813 175.217 176.094 -0.108 0.000 1.138 413 V CA -0.932 61.303 62.300 -0.108 0.000 1.034 413 V CB 2.384 34.011 31.823 -0.326 0.000 1.075 413 V HN 0.544 nan 8.190 nan 0.000 0.442 414 L N 2.626 123.778 121.223 -0.118 0.000 2.334 414 L HA 0.645 4.988 4.340 0.005 0.000 0.276 414 L C -2.337 174.442 176.870 -0.151 0.000 1.014 414 L CA -1.881 52.905 54.840 -0.090 0.000 0.815 414 L CB 2.888 44.953 42.059 0.010 0.000 1.268 414 L HN 0.571 nan 8.230 nan 0.000 0.428 415 P HA 0.397 nan 4.420 nan 0.000 0.276 415 P C -1.450 175.775 177.300 -0.125 0.000 1.261 415 P CA -0.382 62.633 63.100 -0.143 0.000 0.800 415 P CB 1.695 33.323 31.700 -0.119 0.000 1.066 416 A N -0.219 122.527 122.820 -0.124 0.000 2.574 416 A HA 0.684 5.007 4.320 0.005 0.000 0.297 416 A C 0.186 177.714 177.584 -0.093 0.000 1.062 416 A CA -0.057 51.914 52.037 -0.109 0.000 0.686 416 A CB 0.878 19.812 19.000 -0.110 0.000 1.285 416 A HN 0.862 nan 8.150 nan 0.000 0.403 417 G N 0.439 109.194 108.800 -0.075 0.000 2.581 417 G HA2 0.142 4.105 3.960 0.005 0.000 0.291 417 G HA3 0.142 4.105 3.960 0.005 0.000 0.291 417 G C 1.207 176.080 174.900 -0.044 0.000 1.277 417 G CA 1.307 46.374 45.100 -0.054 0.000 0.959 417 G HN 2.329 nan 8.290 nan 0.000 0.554 418 A N -0.975 121.826 122.820 -0.032 0.000 2.030 418 A HA 0.409 4.732 4.320 0.005 0.000 0.215 418 A C 1.581 179.148 177.584 -0.030 0.000 1.164 418 A CA 2.195 54.219 52.037 -0.022 0.000 0.697 418 A CB -0.041 18.957 19.000 -0.003 0.000 0.827 418 A HN 1.491 nan 8.150 nan 0.000 0.457 419 D N -3.045 117.331 120.400 -0.039 0.000 2.563 419 D HA 0.134 4.777 4.640 0.005 0.000 0.256 419 D C -0.159 176.098 176.300 -0.073 0.000 1.400 419 D CA 0.023 54.000 54.000 -0.038 0.000 0.800 419 D CB -0.691 40.106 40.800 -0.005 0.000 1.145 419 D HN -0.015 nan 8.370 nan 0.000 0.501 420 T N 0.384 114.875 114.554 -0.106 0.000 2.867 420 T HA 0.575 4.928 4.350 0.005 0.000 0.282 420 T C -0.248 174.304 174.700 -0.247 0.000 1.000 420 T CA -0.522 61.482 62.100 -0.160 0.000 1.042 420 T CB 2.249 71.045 68.868 -0.121 0.000 0.973 420 T HN -0.104 nan 8.240 nan 0.000 0.465 421 V N 4.162 123.825 119.914 -0.417 0.000 2.417 421 V HA 0.460 4.583 4.120 0.005 0.000 0.291 421 V C 0.221 176.043 176.094 -0.454 0.000 1.024 421 V CA -0.851 61.141 62.300 -0.514 0.000 0.861 421 V CB 1.381 32.723 31.823 -0.802 0.000 0.985 421 V HN 0.708 nan 8.190 nan 0.000 0.436 422 R N 3.557 123.846 120.500 -0.352 0.000 2.474 422 R HA 0.601 4.944 4.340 0.005 0.000 0.295 422 R C -1.402 174.703 176.300 -0.325 0.000 0.980 422 R CA -0.432 55.547 56.100 -0.202 0.000 0.934 422 R CB 1.649 31.887 30.300 -0.103 0.000 1.101 422 R HN 0.514 nan 8.270 nan 0.000 0.469 423 F N 1.974 121.928 119.950 0.008 0.000 2.427 423 F HA 0.417 4.947 4.527 0.005 0.000 0.346 423 F C 0.721 176.541 175.800 0.034 0.000 1.120 423 F CA -0.699 57.324 58.000 0.038 0.000 1.033 423 F CB 1.266 40.306 39.000 0.066 0.000 1.126 423 F HN 0.111 nan 8.300 nan 0.000 0.462 424 R N 3.389 123.987 120.500 0.163 0.000 2.629 424 R HA 0.286 4.629 4.340 0.005 0.000 0.277 424 R C -3.001 173.336 176.300 0.061 0.000 1.637 424 R CA -1.834 54.320 56.100 0.090 0.000 1.663 424 R CB 0.608 30.925 30.300 0.029 0.000 1.228 424 R HN 0.281 nan 8.270 nan 0.000 0.632 425 P HA 0.260 nan 4.420 nan 0.000 0.276 425 P C -2.448 174.848 177.300 -0.007 0.000 1.252 425 P CA -1.543 61.581 63.100 0.040 0.000 0.802 425 P CB 0.146 31.885 31.700 0.066 0.000 1.035 426 P HA 0.130 nan 4.420 nan 0.000 0.272 426 P C 1.143 178.415 177.300 -0.046 0.000 1.230 426 P CA -0.072 62.998 63.100 -0.049 0.000 0.788 426 P CB 0.645 32.308 31.700 -0.063 0.000 0.949 427 L N 0.715 121.910 121.223 -0.046 0.000 2.353 427 L HA -0.118 4.225 4.340 0.005 0.000 0.220 427 L C 1.959 178.756 176.870 -0.121 0.000 1.133 427 L CA 1.928 56.733 54.840 -0.059 0.000 0.798 427 L CB -1.261 40.777 42.059 -0.036 0.000 0.922 427 L HN 0.502 nan 8.230 nan 0.000 0.445 428 T N -3.926 110.560 114.554 -0.112 0.000 3.107 428 T HA 0.127 4.480 4.350 0.005 0.000 0.249 428 T C 0.684 175.297 174.700 -0.145 0.000 1.096 428 T CA -0.303 61.715 62.100 -0.136 0.000 1.012 428 T CB -0.220 68.597 68.868 -0.085 0.000 0.977 428 T HN 0.004 nan 8.240 nan 0.000 0.527 429 V N 3.994 123.831 119.914 -0.129 0.000 2.720 429 V HA 0.272 4.395 4.120 0.005 0.000 0.307 429 V C 0.664 176.706 176.094 -0.086 0.000 1.071 429 V CA 0.088 62.342 62.300 -0.077 0.000 1.199 429 V CB 0.391 32.200 31.823 -0.024 0.000 0.900 429 V HN 0.828 nan 8.190 nan 0.000 0.494 430 S N 3.441 119.150 115.700 0.016 0.000 2.713 430 S HA 0.316 4.789 4.470 0.005 0.000 0.283 430 S C 1.290 175.957 174.600 0.112 0.000 1.161 430 S CA 0.046 58.305 58.200 0.097 0.000 0.999 430 S CB 1.471 64.707 63.200 0.059 0.000 1.039 430 S HN 1.085 nan 8.310 nan 0.000 0.548 431 T N -1.411 113.139 114.554 -0.006 0.000 2.867 431 T HA -0.035 4.318 4.350 0.005 0.000 0.268 431 T C 1.958 176.605 174.700 -0.088 0.000 1.057 431 T CA 1.010 62.938 62.100 -0.287 0.000 1.136 431 T CB -1.001 67.403 68.868 -0.774 0.000 0.874 431 T HN 0.885 nan 8.240 nan 0.000 0.466 432 A N 1.801 124.606 122.820 -0.025 0.000 1.933 432 A HA -0.064 4.259 4.320 0.005 0.000 0.218 432 A C 2.287 179.916 177.584 0.075 0.000 1.175 432 A CA 1.619 53.676 52.037 0.034 0.000 0.628 432 A CB -0.679 18.342 19.000 0.035 0.000 0.814 432 A HN 0.654 nan 8.150 nan 0.000 0.444 433 E N -0.374 119.874 120.200 0.079 0.000 2.072 433 E HA -0.103 4.250 4.350 0.005 0.000 0.191 433 E C 1.826 178.475 176.600 0.080 0.000 0.985 433 E CA 1.066 57.514 56.400 0.081 0.000 0.801 433 E CB -0.240 29.486 29.700 0.043 0.000 0.750 433 E HN 0.691 nan 8.360 nan 0.000 0.452 434 I N 1.516 122.145 120.570 0.099 0.000 2.226 434 I HA -0.282 3.891 4.170 0.005 0.000 0.245 434 I C 1.777 177.973 176.117 0.132 0.000 1.100 434 I CA 1.025 62.401 61.300 0.125 0.000 1.374 434 I CB -0.200 37.922 38.000 0.204 0.000 1.057 434 I HN 0.063 nan 8.210 nan 0.000 0.413 435 D N 1.076 121.572 120.400 0.161 0.000 2.123 435 D HA -0.184 4.459 4.640 0.005 0.000 0.196 435 D C 2.264 178.621 176.300 0.094 0.000 0.992 435 D CA 1.661 55.740 54.000 0.133 0.000 0.833 435 D CB -0.260 40.618 40.800 0.131 0.000 0.954 435 D HN 0.368 nan 8.370 nan 0.000 0.455 436 A N 1.104 123.980 122.820 0.094 0.000 1.908 436 A HA -0.104 4.219 4.320 0.005 0.000 0.218 436 A C 2.340 179.980 177.584 0.093 0.000 1.181 436 A CA 2.479 54.569 52.037 0.089 0.000 0.627 436 A CB -0.767 18.295 19.000 0.104 0.000 0.818 436 A HN 0.252 nan 8.150 nan 0.000 0.445 437 A N -0.061 122.825 122.820 0.111 0.000 1.877 437 A HA -0.063 4.260 4.320 0.005 0.000 0.216 437 A C 2.018 179.699 177.584 0.162 0.000 1.186 437 A CA 1.638 53.772 52.037 0.161 0.000 0.620 437 A CB -0.487 18.650 19.000 0.229 0.000 0.822 437 A HN 0.419 nan 8.150 nan 0.000 0.443 438 I N 0.039 120.671 120.570 0.103 0.000 2.226 438 I HA -0.226 3.947 4.170 0.005 0.000 0.245 438 I C 2.946 179.101 176.117 0.064 0.000 1.100 438 I CA 1.400 62.739 61.300 0.066 0.000 1.374 438 I CB -1.674 36.328 38.000 0.005 0.000 1.057 438 I HN 0.364 nan 8.210 nan 0.000 0.413 439 A N 1.067 123.925 122.820 0.064 0.000 1.908 439 A HA -0.163 4.160 4.320 0.005 0.000 0.218 439 A C 2.578 180.194 177.584 0.053 0.000 1.181 439 A CA 2.166 54.236 52.037 0.055 0.000 0.627 439 A CB -0.739 18.292 19.000 0.052 0.000 0.818 439 A HN 0.429 nan 8.150 nan 0.000 0.445 440 A N -0.701 122.158 122.820 0.065 0.000 1.898 440 A HA 0.048 4.371 4.320 0.005 0.000 0.216 440 A C 2.225 179.844 177.584 0.059 0.000 1.181 440 A CA 1.652 53.724 52.037 0.059 0.000 0.620 440 A CB -0.881 18.160 19.000 0.067 0.000 0.819 440 A HN 0.383 nan 8.150 nan 0.000 0.442 441 V N 0.099 120.066 119.914 0.087 0.000 2.295 441 V HA -0.290 3.833 4.120 0.005 0.000 0.246 441 V C 2.632 178.697 176.094 -0.048 0.000 1.049 441 V CA 2.300 64.642 62.300 0.070 0.000 1.024 441 V CB -0.838 31.078 31.823 0.154 0.000 0.648 441 V HN 0.525 nan 8.190 nan 0.000 0.447 442 R N -0.094 120.387 120.500 -0.031 0.000 2.091 442 R HA -0.150 4.193 4.340 0.005 0.000 0.238 442 R C 2.584 178.880 176.300 -0.007 0.000 1.136 442 R CA 1.770 57.852 56.100 -0.029 0.000 0.959 442 R CB -0.477 29.872 30.300 0.082 0.000 0.856 442 R HN 0.477 nan 8.270 nan 0.000 0.437 443 S N 0.476 116.185 115.700 0.014 0.000 2.368 443 S HA -0.124 4.349 4.470 0.005 0.000 0.225 443 S C 2.017 176.617 174.600 0.001 0.000 1.030 443 S CA 1.275 59.487 58.200 0.020 0.000 0.999 443 S CB -0.096 63.117 63.200 0.022 0.000 0.844 443 S HN 0.487 nan 8.310 nan 0.000 0.459 444 A N 1.101 123.912 122.820 -0.014 0.000 1.968 444 A HA 0.134 4.457 4.320 0.005 0.000 0.217 444 A C 2.076 179.630 177.584 -0.050 0.000 1.169 444 A CA 0.736 52.765 52.037 -0.013 0.000 0.638 444 A CB -0.583 18.423 19.000 0.009 0.000 0.812 444 A HN 0.422 nan 8.150 nan 0.000 0.446 445 L N -0.405 120.732 121.223 -0.144 0.000 2.012 445 L HA -0.137 4.206 4.340 0.005 0.000 0.210 445 L C -0.478 176.323 176.870 -0.115 0.000 1.073 445 L CA 1.625 56.318 54.840 -0.245 0.000 0.748 445 L CB -1.340 40.291 42.059 -0.713 0.000 0.891 445 L HN 0.236 nan 8.230 nan 0.000 0.431 446 P HA -0.137 nan 4.420 nan 0.000 0.218 446 P C 1.829 179.151 177.300 0.037 0.000 1.148 446 P CA 1.103 64.242 63.100 0.065 0.000 0.822 446 P CB 0.044 31.803 31.700 0.099 0.000 0.784 447 V N -0.154 119.770 119.914 0.017 0.000 2.358 447 V HA -0.165 3.958 4.120 0.005 0.000 0.246 447 V C 2.473 178.577 176.094 0.016 0.000 1.047 447 V CA 1.936 64.247 62.300 0.019 0.000 1.035 447 V CB -1.277 30.556 31.823 0.017 0.000 0.658 447 V HN 0.064 nan 8.190 nan 0.000 0.452 448 V N 0.861 120.780 119.914 0.007 0.000 2.453 448 V HA -0.087 4.036 4.120 0.005 0.000 0.247 448 V C 1.753 177.859 176.094 0.019 0.000 1.048 448 V CA 1.877 64.183 62.300 0.011 0.000 1.049 448 V CB -0.653 31.175 31.823 0.007 0.000 0.672 448 V HN 0.764 nan 8.190 nan 0.000 0.457 449 T N 0.000 114.569 114.554 0.024 0.000 3.816 449 T HA 0.000 4.353 4.350 0.005 0.000 0.228 449 T CA 0.000 62.124 62.100 0.041 0.000 1.349 449 T CB 0.000 68.909 68.868 0.068 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658