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 3kjr_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEGCGDLTIF VAVALNKVIG HKNQIPWPHI THDFRFLRNG TTYIPPEVLS DATA SEQUENCE KNPDIQNVVI FGRKTYESIP KASLPLKNRI NVILSRTVKE VPGCLVYEDL DATA SEQUENCE STAIRDLRAN VPHNKIFILG GSFLYKEVLD NGLCDKIYLT RLNKEYPGDT DATA SEQUENCE YFPDIPDTFE ITAISPTFST DFVSYDFVIY ERKXXXXXXX XXPFDQLLMT DATA SEQUENCE GTDISVPKPK YVACPGVRIR NHEEFQYLDI LADVLSHGVL KPNRTGTDAY DATA SEQUENCE SKFGYQMRFD LSRSFPLLTT KKVALRSIIE ELLWFIKGST NGNDLLAKNV DATA SEQUENCE RIWELNGRRD FLDKNGFTDR EEHDLGPIYG FQWRHFGAEY LDMHADYTGK DATA SEQUENCE GIDQLAEIIN RIKTNPNDRR LIVCSWNVSD LKKMALPPCH CFFQFYVSDN DATA SEQUENCE KLSCMMHQRS CDLGLGVPFN IASYSILTAM VAQVCGLGLG EFVHNLADAH DATA SEQUENCE IYVDHVDAVT TQIARIPHPF PRLRLNPDIR NIEDFTIDDI VVEDYVSHPP DATA SEQUENCE IPMAMSA 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.901 175.900 0.001 0.000 1.272 5 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 5 Y CB 0.000 38.466 38.460 0.011 0.000 1.050 6 E N 0.763 121.009 120.200 0.077 0.000 2.415 6 E HA 0.419 4.883 4.350 0.190 0.000 0.263 6 E C 1.442 178.070 176.600 0.046 0.000 0.995 6 E CA 0.589 57.020 56.400 0.052 0.000 0.915 6 E CB -0.179 29.533 29.700 0.020 0.000 0.951 6 E HN 1.135 nan 8.360 nan 0.000 0.449 7 G N 0.798 109.625 108.800 0.045 0.000 2.153 7 G HA2 -0.300 3.774 3.960 0.190 0.000 0.252 7 G HA3 -0.300 3.774 3.960 0.190 0.000 0.252 7 G C 0.930 175.857 174.900 0.045 0.000 0.994 7 G CA 0.655 45.776 45.100 0.035 0.000 0.698 7 G HN 1.175 nan 8.290 nan 0.000 0.521 8 C N 0.808 120.153 119.300 0.075 0.000 2.884 8 C HA 0.608 5.182 4.460 0.190 0.000 0.287 8 C C 1.973 177.005 174.990 0.070 0.000 1.310 8 C CA -0.217 58.855 59.018 0.090 0.000 1.725 8 C CB -0.729 27.122 27.740 0.185 0.000 2.060 8 C HN 0.880 nan 8.230 nan 0.000 0.618 9 G N -0.248 108.584 108.800 0.053 0.000 2.525 9 G HA2 0.415 4.490 3.960 0.190 0.000 0.287 9 G HA3 0.415 4.490 3.960 0.190 0.000 0.287 9 G C -0.089 174.834 174.900 0.038 0.000 1.350 9 G CA 0.276 45.400 45.100 0.040 0.000 1.039 9 G HN 0.355 nan 8.290 nan 0.000 0.513 10 D N -1.993 118.433 120.400 0.043 0.000 2.699 10 D HA -0.162 4.592 4.640 0.190 0.000 0.239 10 D C -0.085 176.240 176.300 0.042 0.000 1.136 10 D CA 0.467 54.495 54.000 0.046 0.000 0.668 10 D CB -1.460 39.358 40.800 0.030 0.000 1.060 10 D HN 0.300 nan 8.370 nan 0.000 0.429 11 L N 0.417 121.678 121.223 0.064 0.000 2.289 11 L HA 0.461 4.915 4.340 0.190 0.000 0.285 11 L C 0.800 177.751 176.870 0.134 0.000 1.049 11 L CA -0.562 54.317 54.840 0.065 0.000 0.804 11 L CB 1.792 43.895 42.059 0.073 0.000 1.195 11 L HN -0.049 nan 8.230 nan 0.000 0.428 12 T N 4.098 118.740 114.554 0.147 0.000 2.767 12 T HA 0.535 5.000 4.350 0.190 0.000 0.284 12 T C 0.044 175.024 174.700 0.466 0.000 0.973 12 T CA -0.292 61.996 62.100 0.314 0.000 0.996 12 T CB 1.244 70.345 68.868 0.388 0.000 0.927 12 T HN 0.272 nan 8.240 nan 0.000 0.456 13 I N 3.067 123.874 120.570 0.394 0.000 2.440 13 I HA 0.426 4.710 4.170 0.190 0.000 0.294 13 I C -0.735 175.591 176.117 0.348 0.000 0.995 13 I CA -0.581 60.967 61.300 0.413 0.000 1.306 13 I CB 0.915 39.088 38.000 0.288 0.000 1.407 13 I HN 0.495 nan 8.210 nan 0.000 0.501 14 F N 5.573 125.708 119.950 0.309 0.000 2.482 14 F HA 0.688 5.310 4.527 0.158 0.000 0.331 14 F C -0.128 175.781 175.800 0.181 0.000 1.115 14 F CA -0.613 57.523 58.000 0.227 0.000 0.955 14 F CB 1.882 40.947 39.000 0.107 0.000 1.136 14 F HN 0.046 nan 8.300 nan 0.000 0.452 15 V N 2.208 122.232 119.914 0.182 0.000 3.120 15 V HA 0.877 5.111 4.120 0.190 0.000 0.303 15 V C -1.727 174.398 176.094 0.051 0.000 1.238 15 V CA -0.686 61.620 62.300 0.011 0.000 1.008 15 V CB 2.138 33.556 31.823 -0.675 0.000 1.064 15 V HN 0.910 nan 8.190 nan 0.000 0.434 16 A N 4.653 127.561 122.820 0.147 0.000 2.318 16 A HA 0.879 5.313 4.320 0.190 0.000 0.317 16 A C -1.283 176.427 177.584 0.211 0.000 1.159 16 A CA -0.484 51.672 52.037 0.197 0.000 0.799 16 A CB 1.547 20.781 19.000 0.390 0.000 1.194 16 A HN 1.183 nan 8.150 nan 0.000 0.479 17 V N 1.977 121.906 119.914 0.025 0.000 2.588 17 V HA 0.677 4.911 4.120 0.190 0.000 0.304 17 V C 0.703 176.775 176.094 -0.036 0.000 1.042 17 V CA -0.464 61.868 62.300 0.054 0.000 0.877 17 V CB 1.310 33.112 31.823 -0.036 0.000 0.996 17 V HN 1.248 nan 8.190 nan 0.000 0.425 18 A N 2.947 125.800 122.820 0.055 0.000 2.327 18 A HA 0.518 4.952 4.320 0.190 0.000 0.255 18 A C 1.072 178.706 177.584 0.084 0.000 1.099 18 A CA -0.155 51.909 52.037 0.045 0.000 0.801 18 A CB 0.150 19.322 19.000 0.286 0.000 1.062 18 A HN 0.927 nan 8.150 nan 0.000 0.496 19 L N 0.366 121.633 121.223 0.074 0.000 2.131 19 L HA -0.136 4.318 4.340 0.190 0.000 0.210 19 L C 1.685 178.601 176.870 0.077 0.000 1.092 19 L CA 2.323 57.192 54.840 0.048 0.000 0.759 19 L CB -0.577 41.487 42.059 0.008 0.000 0.903 19 L HN 0.854 nan 8.230 nan 0.000 0.435 20 N N -0.866 117.905 118.700 0.119 0.000 2.322 20 N HA -0.050 4.804 4.740 0.190 0.000 0.216 20 N C 0.356 176.012 175.510 0.244 0.000 1.144 20 N CA 0.225 53.367 53.050 0.153 0.000 0.830 20 N CB -0.126 38.455 38.487 0.156 0.000 1.034 20 N HN 0.360 nan 8.380 nan 0.000 0.484 21 K N -1.905 118.628 120.400 0.223 0.000 3.547 21 K HA -0.132 4.302 4.320 0.190 0.000 0.309 21 K C -0.602 176.183 176.600 0.308 0.000 1.324 21 K CA 0.667 57.126 56.287 0.287 0.000 0.988 21 K CB -1.826 30.857 32.500 0.306 0.000 1.261 21 K HN 0.094 nan 8.250 nan 0.000 0.444 22 V N 1.997 122.025 119.914 0.190 0.000 2.655 22 V HA 0.033 4.267 4.120 0.190 0.000 0.300 22 V C 1.570 177.761 176.094 0.163 0.000 1.044 22 V CA 1.114 63.399 62.300 -0.025 0.000 1.095 22 V CB 0.773 32.577 31.823 -0.032 0.000 0.952 22 V HN 0.358 nan 8.190 nan 0.000 0.485 23 I N 1.635 122.239 120.570 0.056 0.000 4.592 23 I HA 0.639 4.923 4.170 0.190 0.000 0.329 23 I C 0.699 176.749 176.117 -0.112 0.000 1.309 23 I CA 0.107 61.473 61.300 0.110 0.000 1.243 23 I CB 0.805 38.932 38.000 0.211 0.000 1.241 23 I HN 0.598 nan 8.210 nan 0.000 0.434 24 G N 0.300 109.020 108.800 -0.134 0.000 2.696 24 G HA2 0.595 4.669 3.960 0.190 0.000 0.295 24 G HA3 0.595 4.669 3.960 0.190 0.000 0.295 24 G C -2.321 172.541 174.900 -0.063 0.000 1.398 24 G CA -0.313 44.707 45.100 -0.135 0.000 0.920 24 G HN 0.232 nan 8.290 nan 0.000 0.492 25 H N 0.440 119.409 119.070 -0.169 0.000 3.017 25 H HA 0.365 5.034 4.556 0.189 0.000 0.340 25 H C 0.131 175.403 175.328 -0.093 0.000 1.014 25 H CA -1.008 54.971 56.048 -0.115 0.000 1.341 25 H CB 1.044 30.747 29.762 -0.099 0.000 1.739 25 H HN 0.639 nan 8.280 nan 0.000 0.506 26 K N 3.420 123.772 120.400 -0.081 0.000 3.156 26 K HA -0.311 4.123 4.320 0.190 0.000 0.266 26 K C 0.265 176.801 176.600 -0.106 0.000 0.966 26 K CA 0.800 56.994 56.287 -0.155 0.000 0.719 26 K CB -1.133 31.174 32.500 -0.321 0.000 1.333 26 K HN 0.851 nan 8.250 nan 0.000 0.468 27 N N -0.242 118.424 118.700 -0.057 0.000 2.681 27 N HA -0.242 4.613 4.740 0.190 0.000 0.250 27 N C -0.502 174.952 175.510 -0.092 0.000 1.133 27 N CA 2.078 55.094 53.050 -0.056 0.000 0.732 27 N CB -0.319 38.142 38.487 -0.043 0.000 1.107 27 N HN 0.807 nan 8.380 nan 0.000 0.559 28 Q N -1.243 118.485 119.800 -0.119 0.000 2.458 28 Q HA 0.558 5.012 4.340 0.190 0.000 0.282 28 Q C -0.282 175.583 176.000 -0.225 0.000 1.106 28 Q CA -1.081 54.629 55.803 -0.155 0.000 0.814 28 Q CB 1.181 29.826 28.738 -0.154 0.000 1.425 28 Q HN 0.052 nan 8.270 nan 0.000 0.437 29 I N 2.289 122.672 120.570 -0.311 0.000 2.668 29 I HA 0.024 4.308 4.170 0.190 0.000 0.285 29 I C -1.688 174.032 176.117 -0.662 0.000 1.168 29 I CA -1.834 59.106 61.300 -0.600 0.000 1.424 29 I CB 0.293 37.915 38.000 -0.629 0.000 1.377 29 I HN 0.663 nan 8.210 nan 0.000 0.560 30 P HA -0.053 nan 4.420 nan 0.000 0.233 30 P C -0.687 176.412 177.300 -0.335 0.000 1.167 30 P CA 0.818 63.676 63.100 -0.403 0.000 0.770 30 P CB 0.099 31.665 31.700 -0.223 0.000 0.837 31 W N -0.554 120.516 121.300 -0.384 0.000 2.719 31 W HA 0.687 5.457 4.660 0.183 0.000 0.352 31 W C -2.647 173.714 176.519 -0.264 0.000 1.085 31 W CA -2.841 54.241 57.345 -0.439 0.000 1.187 31 W CB -0.712 28.373 29.460 -0.625 0.000 1.417 31 W HN -0.348 nan 8.180 nan 0.000 0.557 32 P HA 0.049 nan 4.420 nan 0.000 0.289 32 P C -0.780 176.659 177.300 0.230 0.000 1.299 32 P CA -0.319 62.755 63.100 -0.043 0.000 0.766 32 P CB 0.405 32.005 31.700 -0.168 0.000 1.226 33 H N -0.319 118.828 119.070 0.128 0.000 3.094 33 H HA 0.123 4.794 4.556 0.191 0.000 0.320 33 H C -0.283 175.198 175.328 0.255 0.000 1.000 33 H CA 0.642 56.784 56.048 0.157 0.000 1.413 33 H CB -0.649 29.137 29.762 0.040 0.000 1.405 33 H HN 0.145 nan 8.280 nan 0.000 0.586 34 I N 6.044 126.469 120.570 -0.242 0.000 2.354 34 I HA 0.023 4.307 4.170 0.190 0.000 0.286 34 I C 1.290 177.165 176.117 -0.403 0.000 1.007 34 I CA -0.393 60.751 61.300 -0.260 0.000 1.167 34 I CB 1.585 39.365 38.000 -0.366 0.000 1.320 34 I HN 0.779 nan 8.210 nan 0.000 0.458 35 T N 3.539 117.966 114.554 -0.212 0.000 2.607 35 T HA -0.209 4.255 4.350 0.190 0.000 0.267 35 T C 1.751 176.420 174.700 -0.051 0.000 1.049 35 T CA 1.729 63.765 62.100 -0.106 0.000 1.162 35 T CB -0.243 68.545 68.868 -0.133 0.000 0.863 35 T HN 0.529 nan 8.240 nan 0.000 0.424 36 H N 0.231 119.397 119.070 0.160 0.000 2.462 36 H HA 0.015 4.684 4.556 0.189 0.000 0.292 36 H C 2.263 177.819 175.328 0.380 0.000 1.049 36 H CA 1.269 57.434 56.048 0.195 0.000 1.334 36 H CB -0.401 29.342 29.762 -0.032 0.000 1.404 36 H HN 0.399 nan 8.280 nan 0.000 0.544 37 D N 0.416 121.096 120.400 0.467 0.000 2.117 37 D HA -0.170 4.584 4.640 0.190 0.000 0.197 37 D C 2.115 178.607 176.300 0.320 0.000 0.987 37 D CA 0.524 54.805 54.000 0.468 0.000 0.829 37 D CB -0.324 40.613 40.800 0.227 0.000 0.961 37 D HN 0.177 nan 8.370 nan 0.000 0.460 38 F N 1.053 121.043 119.950 0.066 0.000 2.134 38 F HA -0.051 4.595 4.527 0.198 0.000 0.299 38 F C 2.262 178.112 175.800 0.084 0.000 1.097 38 F CA 1.435 59.476 58.000 0.069 0.000 1.264 38 F CB -0.037 39.017 39.000 0.090 0.000 1.001 38 F HN -0.142 nan 8.300 nan 0.000 0.479 39 R N -1.028 119.624 120.500 0.254 0.000 2.090 39 R HA -0.136 4.318 4.340 0.190 0.000 0.228 39 R C 2.202 178.496 176.300 -0.010 0.000 1.110 39 R CA 1.560 57.735 56.100 0.125 0.000 0.973 39 R CB -0.865 29.553 30.300 0.196 0.000 0.869 39 R HN 0.365 nan 8.270 nan 0.000 0.440 40 F N 1.638 121.497 119.950 -0.152 0.000 2.075 40 F HA -0.225 4.414 4.527 0.187 0.000 0.297 40 F C 2.050 177.680 175.800 -0.283 0.000 1.113 40 F CA 1.375 59.195 58.000 -0.299 0.000 1.218 40 F CB -0.423 38.207 39.000 -0.616 0.000 0.984 40 F HN -0.074 nan 8.300 nan 0.000 0.472 41 L N 0.933 122.064 121.223 -0.154 0.000 1.989 41 L HA -0.195 4.260 4.340 0.190 0.000 0.211 41 L C 2.629 179.078 176.870 -0.701 0.000 1.071 41 L CA 2.197 56.734 54.840 -0.506 0.000 0.749 41 L CB -0.984 40.925 42.059 -0.250 0.000 0.890 41 L HN 0.218 nan 8.230 nan 0.000 0.431 42 R N -0.703 119.479 120.500 -0.531 0.000 2.083 42 R HA -0.193 4.261 4.340 0.190 0.000 0.237 42 R C 2.103 178.164 176.300 -0.397 0.000 1.137 42 R CA 1.905 57.729 56.100 -0.459 0.000 0.951 42 R CB -0.280 29.775 30.300 -0.409 0.000 0.851 42 R HN 0.480 nan 8.270 nan 0.000 0.434 43 N N -0.259 118.229 118.700 -0.353 0.000 2.142 43 N HA -0.099 4.756 4.740 0.190 0.000 0.186 43 N C 1.700 176.969 175.510 -0.402 0.000 1.023 43 N CA 1.530 54.406 53.050 -0.290 0.000 0.852 43 N CB -0.702 37.653 38.487 -0.220 0.000 0.998 43 N HN 0.423 nan 8.380 nan 0.000 0.424 44 G N 0.070 108.464 108.800 -0.676 0.000 2.422 44 G HA2 -0.220 3.854 3.960 0.190 0.000 0.218 44 G HA3 -0.220 3.854 3.960 0.190 0.000 0.218 44 G C 1.512 175.863 174.900 -0.916 0.000 1.146 44 G CA 1.717 46.342 45.100 -0.792 0.000 0.769 44 G HN 0.515 nan 8.290 nan 0.000 0.547 45 T N -3.260 110.618 114.554 -1.126 0.000 3.065 45 T HA 0.117 4.582 4.350 0.190 0.000 0.252 45 T C 2.024 176.475 174.700 -0.416 0.000 1.099 45 T CA 1.386 62.782 62.100 -1.173 0.000 1.063 45 T CB 0.225 68.425 68.868 -1.114 0.000 0.948 45 T HN 0.087 nan 8.240 nan 0.000 0.506 46 T N 0.343 114.733 114.554 -0.273 0.000 3.040 46 T HA 0.194 4.659 4.350 0.190 0.000 0.252 46 T C 0.184 174.887 174.700 0.005 0.000 1.064 46 T CA -0.373 61.669 62.100 -0.097 0.000 1.110 46 T CB -0.341 68.466 68.868 -0.102 0.000 0.921 46 T HN 0.552 nan 8.240 nan 0.000 0.480 47 Y N 3.193 123.431 120.300 -0.103 0.000 2.620 47 Y HA 0.275 4.936 4.550 0.184 0.000 0.330 47 Y C -0.459 175.458 175.900 0.029 0.000 1.186 47 Y CA -0.746 57.331 58.100 -0.038 0.000 1.467 47 Y CB 0.116 38.544 38.460 -0.053 0.000 1.262 47 Y HN 0.002 nan 8.280 nan 0.000 0.550 48 I N 8.720 128.858 120.570 -0.719 0.000 2.436 48 I HA 0.294 4.578 4.170 0.190 0.000 0.289 48 I C -2.430 173.091 176.117 -0.993 0.000 1.010 48 I CA -2.764 58.166 61.300 -0.618 0.000 1.098 48 I CB 1.410 39.248 38.000 -0.270 0.000 1.266 48 I HN 0.551 nan 8.210 nan 0.000 0.434 49 P HA 0.138 nan 4.420 nan 0.000 0.265 49 P C -1.981 175.200 177.300 -0.198 0.000 1.193 49 P CA -0.837 62.045 63.100 -0.364 0.000 0.765 49 P CB 0.117 31.788 31.700 -0.049 0.000 0.823 50 P HA -0.225 nan 4.420 nan 0.000 0.216 50 P C 0.974 178.253 177.300 -0.035 0.000 1.150 50 P CA 1.642 64.715 63.100 -0.045 0.000 0.843 50 P CB -0.036 31.671 31.700 0.012 0.000 0.787 51 E N -0.861 119.328 120.200 -0.019 0.000 2.106 51 E HA -0.095 4.369 4.350 0.190 0.000 0.192 51 E C 1.963 178.546 176.600 -0.028 0.000 0.984 51 E CA 0.796 57.188 56.400 -0.014 0.000 0.806 51 E CB -1.413 28.288 29.700 0.001 0.000 0.750 51 E HN 0.076 nan 8.360 nan 0.000 0.458 52 V N 0.728 120.615 119.914 -0.045 0.000 2.453 52 V HA -0.149 4.086 4.120 0.190 0.000 0.247 52 V C 2.030 178.090 176.094 -0.058 0.000 1.048 52 V CA 1.085 63.353 62.300 -0.053 0.000 1.049 52 V CB -0.323 31.460 31.823 -0.066 0.000 0.672 52 V HN 0.195 nan 8.190 nan 0.000 0.457 53 L N -0.042 121.138 121.223 -0.073 0.000 2.275 53 L HA -0.064 4.390 4.340 0.190 0.000 0.215 53 L C 2.409 179.256 176.870 -0.038 0.000 1.119 53 L CA 1.586 56.389 54.840 -0.063 0.000 0.790 53 L CB -0.472 41.538 42.059 -0.080 0.000 0.919 53 L HN 0.273 nan 8.230 nan 0.000 0.443 54 S N -0.452 115.229 115.700 -0.031 0.000 2.357 54 S HA -0.138 4.446 4.470 0.190 0.000 0.221 54 S C 2.214 176.803 174.600 -0.018 0.000 1.031 54 S CA 1.448 59.636 58.200 -0.020 0.000 0.982 54 S CB -0.373 62.818 63.200 -0.014 0.000 0.853 54 S HN 0.587 nan 8.310 nan 0.000 0.458 55 K N 0.848 121.235 120.400 -0.021 0.000 2.296 55 K HA 0.141 4.575 4.320 0.190 0.000 0.200 55 K C 0.766 177.354 176.600 -0.021 0.000 1.048 55 K CA 1.102 57.377 56.287 -0.020 0.000 0.966 55 K CB -0.302 32.185 32.500 -0.021 0.000 0.754 55 K HN 0.341 nan 8.250 nan 0.000 0.466 56 N N -0.535 118.150 118.700 -0.025 0.000 2.653 56 N HA 0.193 5.048 4.740 0.190 0.000 0.261 56 N C -2.638 172.858 175.510 -0.023 0.000 1.216 56 N CA -2.212 50.825 53.050 -0.022 0.000 0.784 56 N CB 2.125 40.597 38.487 -0.024 0.000 1.327 56 N HN -0.125 nan 8.380 nan 0.000 0.539 57 P HA -0.017 nan 4.420 nan 0.000 0.222 57 P C -0.172 177.119 177.300 -0.015 0.000 1.147 57 P CA 1.053 64.142 63.100 -0.018 0.000 0.790 57 P CB 0.534 32.227 31.700 -0.012 0.000 0.780 58 D N -0.674 119.720 120.400 -0.010 0.000 2.349 58 D HA 0.108 4.862 4.640 0.190 0.000 0.214 58 D C 1.015 177.314 176.300 -0.001 0.000 1.063 58 D CA -0.305 53.693 54.000 -0.004 0.000 0.847 58 D CB 0.026 40.827 40.800 0.001 0.000 0.933 58 D HN 0.260 nan 8.370 nan 0.000 0.513 59 I N 1.079 121.644 120.570 -0.008 0.000 2.754 59 I HA -0.063 4.221 4.170 0.190 0.000 0.285 59 I C -0.095 176.025 176.117 0.005 0.000 1.166 59 I CA 0.436 61.735 61.300 -0.002 0.000 1.417 59 I CB 0.402 38.390 38.000 -0.020 0.000 1.382 59 I HN -0.174 nan 8.210 nan 0.000 0.588 60 Q N 5.048 124.868 119.800 0.034 0.000 2.456 60 Q HA 0.405 4.859 4.340 0.190 0.000 0.283 60 Q C -1.214 174.841 176.000 0.091 0.000 1.084 60 Q CA -1.040 54.791 55.803 0.046 0.000 0.801 60 Q CB 1.802 30.567 28.738 0.045 0.000 1.434 60 Q HN 0.594 nan 8.270 nan 0.000 0.419 61 N N -0.056 118.709 118.700 0.108 0.000 2.408 61 N HA 0.335 5.189 4.740 0.190 0.000 0.260 61 N C -0.835 174.739 175.510 0.107 0.000 1.242 61 N CA -0.113 53.035 53.050 0.162 0.000 0.959 61 N CB 0.940 39.629 38.487 0.337 0.000 1.201 61 N HN 0.178 nan 8.380 nan 0.000 0.511 62 V N 0.916 120.864 119.914 0.057 0.000 2.483 62 V HA 0.381 4.616 4.120 0.190 0.000 0.295 62 V C 0.095 176.205 176.094 0.027 0.000 1.035 62 V CA -0.824 61.457 62.300 -0.032 0.000 0.896 62 V CB 1.590 33.286 31.823 -0.212 0.000 0.986 62 V HN 0.466 nan 8.190 nan 0.000 0.447 63 V N 3.482 123.361 119.914 -0.058 0.000 2.495 63 V HA 0.704 4.938 4.120 0.190 0.000 0.298 63 V C -0.590 175.256 176.094 -0.413 0.000 1.031 63 V CA -0.611 61.571 62.300 -0.197 0.000 0.871 63 V CB 1.640 33.285 31.823 -0.296 0.000 0.988 63 V HN 0.666 nan 8.190 nan 0.000 0.432 64 I N 4.714 125.034 120.570 -0.417 0.000 2.433 64 I HA 0.628 4.912 4.170 0.190 0.000 0.292 64 I C -1.105 174.755 176.117 -0.429 0.000 1.001 64 I CA -0.242 60.855 61.300 -0.338 0.000 1.119 64 I CB 1.858 39.793 38.000 -0.109 0.000 1.289 64 I HN 0.538 nan 8.210 nan 0.000 0.438 65 F N 2.644 122.631 119.950 0.062 0.000 2.551 65 F HA 0.642 5.302 4.527 0.222 0.000 0.316 65 F C 0.847 176.682 175.800 0.059 0.000 1.089 65 F CA -0.790 57.244 58.000 0.057 0.000 0.915 65 F CB 1.644 40.701 39.000 0.095 0.000 1.186 65 F HN 0.422 nan 8.300 nan 0.000 0.456 66 G N 1.328 110.269 108.800 0.235 0.000 2.599 66 G HA2 0.170 4.245 3.960 0.190 0.000 0.264 66 G HA3 0.170 4.245 3.960 0.190 0.000 0.264 66 G C 0.861 175.893 174.900 0.220 0.000 1.200 66 G CA -0.452 44.759 45.100 0.186 0.000 0.896 66 G HN 0.679 nan 8.290 nan 0.000 0.536 67 R N 0.026 120.638 120.500 0.186 0.000 2.081 67 R HA -0.062 4.393 4.340 0.190 0.000 0.235 67 R C 2.281 178.716 176.300 0.225 0.000 1.131 67 R CA 1.434 57.671 56.100 0.229 0.000 0.960 67 R CB -0.283 30.112 30.300 0.158 0.000 0.856 67 R HN 0.587 nan 8.270 nan 0.000 0.436 68 K N -0.806 119.689 120.400 0.158 0.000 2.103 68 K HA -0.039 4.396 4.320 0.190 0.000 0.204 68 K C 2.034 178.666 176.600 0.053 0.000 1.052 68 K CA 1.588 57.935 56.287 0.100 0.000 0.945 68 K CB -0.091 32.486 32.500 0.127 0.000 0.722 68 K HN 0.163 nan 8.250 nan 0.000 0.443 69 T N 1.029 115.637 114.554 0.089 0.000 2.746 69 T HA -0.189 4.275 4.350 0.190 0.000 0.267 69 T C 1.607 176.276 174.700 -0.053 0.000 1.039 69 T CA 1.327 63.450 62.100 0.040 0.000 1.142 69 T CB -0.428 68.515 68.868 0.124 0.000 0.866 69 T HN 0.292 nan 8.240 nan 0.000 0.444 70 Y N 2.199 122.439 120.300 -0.100 0.000 2.114 70 Y HA -0.206 4.457 4.550 0.187 0.000 0.282 70 Y C 2.143 177.962 175.900 -0.135 0.000 1.165 70 Y CA 1.663 59.658 58.100 -0.175 0.000 1.148 70 Y CB -0.524 37.905 38.460 -0.051 0.000 0.972 70 Y HN 0.266 nan 8.280 nan 0.000 0.504 71 E N -0.310 119.595 120.200 -0.492 0.000 2.268 71 E HA -0.139 4.325 4.350 0.190 0.000 0.195 71 E C 2.256 178.659 176.600 -0.328 0.000 0.995 71 E CA 1.077 57.157 56.400 -0.533 0.000 0.836 71 E CB -0.181 29.355 29.700 -0.272 0.000 0.763 71 E HN 0.646 nan 8.360 nan 0.000 0.491 72 S N 0.171 115.733 115.700 -0.230 0.000 2.481 72 S HA -0.030 4.554 4.470 0.190 0.000 0.231 72 S C 0.859 175.346 174.600 -0.188 0.000 0.996 72 S CA 0.112 58.208 58.200 -0.173 0.000 0.942 72 S CB -0.200 62.927 63.200 -0.122 0.000 0.768 72 S HN 0.056 nan 8.310 nan 0.000 0.520 73 I N 3.118 123.538 120.570 -0.250 0.000 2.371 73 I HA 0.328 4.612 4.170 0.190 0.000 0.290 73 I C -2.446 173.553 176.117 -0.198 0.000 1.028 73 I CA -2.644 58.526 61.300 -0.217 0.000 1.345 73 I CB 0.796 38.631 38.000 -0.276 0.000 1.407 73 I HN -0.023 nan 8.210 nan 0.000 0.501 74 P HA 0.023 nan 4.420 nan 0.000 0.261 74 P C 0.722 177.970 177.300 -0.087 0.000 1.183 74 P CA 0.099 63.138 63.100 -0.101 0.000 0.761 74 P CB 0.555 32.217 31.700 -0.064 0.000 0.785 75 K N 3.145 123.493 120.400 -0.086 0.000 2.160 75 K HA -0.197 4.237 4.320 0.190 0.000 0.206 75 K C 2.002 178.597 176.600 -0.007 0.000 1.047 75 K CA 2.204 58.468 56.287 -0.038 0.000 0.930 75 K CB -1.529 30.956 32.500 -0.025 0.000 0.720 75 K HN 0.569 nan 8.250 nan 0.000 0.450 76 A N 0.857 123.668 122.820 -0.016 0.000 2.067 76 A HA 0.017 4.451 4.320 0.190 0.000 0.219 76 A C 2.425 180.012 177.584 0.005 0.000 1.158 76 A CA 1.747 53.782 52.037 -0.004 0.000 0.661 76 A CB -0.263 18.731 19.000 -0.010 0.000 0.801 76 A HN 0.493 nan 8.150 nan 0.000 0.452 77 S N -0.583 115.116 115.700 -0.001 0.000 2.561 77 S HA 0.250 4.835 4.470 0.190 0.000 0.225 77 S C 0.455 175.071 174.600 0.026 0.000 0.977 77 S CA 0.094 58.303 58.200 0.015 0.000 0.926 77 S CB -0.220 62.987 63.200 0.012 0.000 0.769 77 S HN 0.433 nan 8.310 nan 0.000 0.533 78 L N 2.971 124.211 121.223 0.028 0.000 2.325 78 L HA 0.436 4.890 4.340 0.190 0.000 0.278 78 L C -2.259 174.646 176.870 0.058 0.000 1.023 78 L CA -2.366 52.507 54.840 0.055 0.000 0.811 78 L CB 1.289 43.397 42.059 0.081 0.000 1.249 78 L HN -0.035 nan 8.230 nan 0.000 0.431 79 P HA 0.138 nan 4.420 nan 0.000 0.274 79 P C -0.632 176.721 177.300 0.088 0.000 1.231 79 P CA -0.471 62.685 63.100 0.093 0.000 0.790 79 P CB 0.748 32.496 31.700 0.080 0.000 0.951 80 L N 2.182 123.479 121.223 0.124 0.000 2.559 80 L HA 0.012 4.466 4.340 0.190 0.000 0.274 80 L C 1.372 178.278 176.870 0.060 0.000 1.205 80 L CA 0.353 55.251 54.840 0.097 0.000 0.907 80 L CB -0.368 41.773 42.059 0.136 0.000 1.153 80 L HN 0.332 nan 8.230 nan 0.000 0.490 81 K N 3.871 124.294 120.400 0.040 0.000 2.414 81 K HA 0.009 4.443 4.320 0.190 0.000 0.272 81 K C 0.635 177.242 176.600 0.012 0.000 0.993 81 K CA -0.225 56.078 56.287 0.028 0.000 0.964 81 K CB 0.218 32.735 32.500 0.027 0.000 0.925 81 K HN 0.630 nan 8.250 nan 0.000 0.487 82 N N 0.770 119.478 118.700 0.013 0.000 2.828 82 N HA -0.198 4.656 4.740 0.190 0.000 0.248 82 N C -0.734 174.781 175.510 0.008 0.000 1.044 82 N CA 1.239 54.292 53.050 0.006 0.000 0.851 82 N CB -0.691 37.792 38.487 -0.006 0.000 1.136 82 N HN 0.572 nan 8.380 nan 0.000 0.572 83 R N -0.267 120.244 120.500 0.018 0.000 2.771 83 R HA 0.566 5.020 4.340 0.190 0.000 0.274 83 R C -0.161 176.161 176.300 0.036 0.000 0.987 83 R CA -0.702 55.414 56.100 0.026 0.000 0.908 83 R CB 1.590 31.897 30.300 0.011 0.000 1.213 83 R HN -0.004 nan 8.270 nan 0.000 0.468 84 I N 2.222 122.813 120.570 0.035 0.000 2.452 84 I HA 0.075 4.359 4.170 0.190 0.000 0.287 84 I C -0.029 176.104 176.117 0.026 0.000 1.079 84 I CA 0.215 61.533 61.300 0.031 0.000 1.387 84 I CB 0.386 38.398 38.000 0.021 0.000 1.404 84 I HN 0.320 nan 8.210 nan 0.000 0.522 85 N N 6.228 124.962 118.700 0.057 0.000 2.426 85 N HA 0.376 5.230 4.740 0.190 0.000 0.275 85 N C -1.047 174.513 175.510 0.084 0.000 1.019 85 N CA -0.422 52.688 53.050 0.100 0.000 0.941 85 N CB 2.384 40.994 38.487 0.205 0.000 1.123 85 N HN 0.214 nan 8.380 nan 0.000 0.486 86 V N 4.157 124.105 119.914 0.057 0.000 2.448 86 V HA 0.428 4.662 4.120 0.190 0.000 0.295 86 V C -0.022 176.150 176.094 0.130 0.000 1.025 86 V CA -0.757 61.597 62.300 0.090 0.000 0.859 86 V CB 1.789 33.667 31.823 0.090 0.000 0.988 86 V HN 0.512 nan 8.190 nan 0.000 0.431 87 I N 5.631 126.263 120.570 0.103 0.000 2.377 87 I HA 0.457 4.742 4.170 0.190 0.000 0.293 87 I C -0.246 175.916 176.117 0.074 0.000 0.987 87 I CA -0.534 60.812 61.300 0.077 0.000 1.185 87 I CB 1.749 39.656 38.000 -0.156 0.000 1.341 87 I HN 0.405 nan 8.210 nan 0.000 0.455 88 L N 5.127 126.411 121.223 0.101 0.000 2.265 88 L HA 0.553 5.008 4.340 0.190 0.000 0.289 88 L C 0.191 177.101 176.870 0.067 0.000 1.033 88 L CA -0.094 54.805 54.840 0.098 0.000 0.814 88 L CB 1.367 43.488 42.059 0.102 0.000 1.203 88 L HN 0.654 nan 8.230 nan 0.000 0.423 89 S N 2.192 117.918 115.700 0.044 0.000 2.556 89 S HA 0.406 4.990 4.470 0.190 0.000 0.280 89 S C 0.084 174.693 174.600 0.016 0.000 1.141 89 S CA -0.709 57.506 58.200 0.026 0.000 0.883 89 S CB 1.613 64.815 63.200 0.003 0.000 1.103 89 S HN 0.719 nan 8.310 nan 0.000 0.453 90 R N 0.955 121.463 120.500 0.013 0.000 2.265 90 R HA 0.106 4.560 4.340 0.190 0.000 0.194 90 R C 1.650 177.951 176.300 0.003 0.000 0.931 90 R CA 1.113 57.216 56.100 0.006 0.000 1.032 90 R CB 0.036 30.337 30.300 0.002 0.000 0.980 90 R HN 0.793 nan 8.270 nan 0.000 0.497 91 T N -2.601 111.958 114.554 0.009 0.000 3.034 91 T HA 0.161 4.626 4.350 0.190 0.000 0.248 91 T C 0.805 175.514 174.700 0.016 0.000 1.040 91 T CA -0.094 62.014 62.100 0.013 0.000 1.107 91 T CB 0.192 69.073 68.868 0.021 0.000 0.932 91 T HN -0.183 nan 8.240 nan 0.000 0.474 92 V N 1.796 121.717 119.914 0.013 0.000 2.439 92 V HA 0.758 4.992 4.120 0.190 0.000 0.282 92 V C 1.232 177.298 176.094 -0.047 0.000 1.039 92 V CA -0.207 62.089 62.300 -0.006 0.000 0.913 92 V CB 0.922 32.737 31.823 -0.013 0.000 0.983 92 V HN 0.525 nan 8.190 nan 0.000 0.460 93 K N 2.022 122.395 120.400 -0.046 0.000 2.365 93 K HA 0.645 5.079 4.320 0.190 0.000 0.195 93 K C 0.702 177.254 176.600 -0.081 0.000 1.079 93 K CA 1.032 57.284 56.287 -0.058 0.000 0.979 93 K CB 0.258 32.735 32.500 -0.038 0.000 0.929 93 K HN 1.031 nan 8.250 nan 0.000 0.523 94 E N -0.254 119.901 120.200 -0.075 0.000 2.290 94 E HA 0.607 5.071 4.350 0.190 0.000 0.274 94 E C -1.425 175.130 176.600 -0.076 0.000 0.889 94 E CA -0.519 55.835 56.400 -0.076 0.000 0.760 94 E CB 1.836 31.506 29.700 -0.049 0.000 1.206 94 E HN 0.373 nan 8.360 nan 0.000 0.419 95 V N 3.490 123.348 119.914 -0.093 0.000 2.482 95 V HA 0.498 4.732 4.120 0.190 0.000 0.295 95 V C -2.517 173.559 176.094 -0.030 0.000 1.026 95 V CA -1.993 60.266 62.300 -0.070 0.000 0.856 95 V CB 1.696 33.412 31.823 -0.177 0.000 1.001 95 V HN 0.704 nan 8.190 nan 0.000 0.424 96 P HA 0.201 nan 4.420 nan 0.000 0.261 96 P C 1.055 178.362 177.300 0.012 0.000 1.183 96 P CA 1.521 64.624 63.100 0.005 0.000 0.761 96 P CB 0.521 32.230 31.700 0.015 0.000 0.785 97 G N 1.398 110.201 108.800 0.005 0.000 2.184 97 G HA2 -0.248 3.826 3.960 0.190 0.000 0.264 97 G HA3 -0.248 3.826 3.960 0.190 0.000 0.264 97 G C 0.144 175.055 174.900 0.018 0.000 0.975 97 G CA 0.012 45.120 45.100 0.014 0.000 0.642 97 G HN 0.669 nan 8.290 nan 0.000 0.536 98 C N 0.164 119.465 119.300 0.001 0.000 2.779 98 C HA 0.806 5.380 4.460 0.190 0.000 0.314 98 C C 0.579 175.543 174.990 -0.045 0.000 1.231 98 C CA -1.132 57.887 59.018 0.001 0.000 1.652 98 C CB 1.488 29.231 27.740 0.006 0.000 2.198 98 C HN 0.426 nan 8.230 nan 0.000 0.483 99 L N 1.748 122.945 121.223 -0.043 0.000 2.325 99 L HA 0.755 5.209 4.340 0.190 0.000 0.279 99 L C -0.614 176.159 176.870 -0.162 0.000 1.054 99 L CA -0.405 54.357 54.840 -0.130 0.000 0.804 99 L CB 0.924 42.934 42.059 -0.082 0.000 1.200 99 L HN 0.351 nan 8.230 nan 0.000 0.436 100 V N 2.619 122.347 119.914 -0.311 0.000 2.588 100 V HA 0.490 4.724 4.120 0.190 0.000 0.304 100 V C -1.014 174.860 176.094 -0.367 0.000 1.042 100 V CA -0.624 61.537 62.300 -0.231 0.000 0.877 100 V CB 1.675 33.387 31.823 -0.186 0.000 0.996 100 V HN 0.461 nan 8.190 nan 0.000 0.425 101 Y N 1.167 121.448 120.300 -0.031 0.000 2.576 101 Y HA 0.395 5.064 4.550 0.198 0.000 0.346 101 Y C 1.233 177.124 175.900 -0.016 0.000 1.018 101 Y CA -0.877 57.211 58.100 -0.020 0.000 1.050 101 Y CB 2.089 40.541 38.460 -0.014 0.000 1.280 101 Y HN 0.608 nan 8.280 nan 0.000 0.474 102 E N 0.614 120.912 120.200 0.162 0.000 2.152 102 E HA -0.090 4.374 4.350 0.190 0.000 0.192 102 E C -0.553 176.094 176.600 0.077 0.000 0.983 102 E CA 1.327 57.777 56.400 0.084 0.000 0.818 102 E CB 0.194 29.927 29.700 0.056 0.000 0.758 102 E HN 0.673 nan 8.360 nan 0.000 0.467 103 D N -1.788 118.665 120.400 0.088 0.000 2.665 103 D HA -0.009 4.745 4.640 0.190 0.000 0.287 103 D C 0.387 176.710 176.300 0.038 0.000 1.266 103 D CA -0.698 53.338 54.000 0.060 0.000 0.830 103 D CB 0.524 41.346 40.800 0.038 0.000 1.356 103 D HN -0.109 nan 8.370 nan 0.000 0.437 104 L N 1.159 122.417 121.223 0.058 0.000 1.994 104 L HA -0.102 4.352 4.340 0.190 0.000 0.208 104 L C 2.190 179.065 176.870 0.007 0.000 1.071 104 L CA 3.088 57.957 54.840 0.049 0.000 0.745 104 L CB -1.050 41.084 42.059 0.126 0.000 0.892 104 L HN 0.656 nan 8.230 nan 0.000 0.431 105 S N -2.280 113.443 115.700 0.039 0.000 2.382 105 S HA -0.210 4.374 4.470 0.190 0.000 0.228 105 S C 1.872 176.416 174.600 -0.094 0.000 1.027 105 S CA 1.653 59.842 58.200 -0.019 0.000 0.991 105 S CB -1.307 61.791 63.200 -0.170 0.000 0.823 105 S HN 0.577 nan 8.310 nan 0.000 0.469 106 T N 2.792 117.283 114.554 -0.105 0.000 2.708 106 T HA 0.034 4.498 4.350 0.190 0.000 0.266 106 T C 2.256 176.741 174.700 -0.359 0.000 1.037 106 T CA 1.520 63.541 62.100 -0.132 0.000 1.146 106 T CB -0.988 67.866 68.868 -0.024 0.000 0.865 106 T HN 0.660 nan 8.240 nan 0.000 0.435 107 A N 1.841 124.330 122.820 -0.551 0.000 1.865 107 A HA -0.090 4.344 4.320 0.190 0.000 0.217 107 A C 2.244 179.469 177.584 -0.600 0.000 1.191 107 A CA 1.378 52.758 52.037 -1.095 0.000 0.623 107 A CB -0.746 17.877 19.000 -0.627 0.000 0.826 107 A HN 0.390 nan 8.150 nan 0.000 0.444 108 I N -0.264 120.134 120.570 -0.288 0.000 2.226 108 I HA -0.195 4.090 4.170 0.190 0.000 0.245 108 I C 2.582 178.629 176.117 -0.117 0.000 1.100 108 I CA 1.420 62.626 61.300 -0.157 0.000 1.374 108 I CB -1.423 36.544 38.000 -0.054 0.000 1.057 108 I HN 0.356 nan 8.210 nan 0.000 0.413 109 R N 0.425 120.856 120.500 -0.115 0.000 2.075 109 R HA -0.199 4.255 4.340 0.190 0.000 0.232 109 R C 1.979 178.245 176.300 -0.057 0.000 1.126 109 R CA 1.801 57.863 56.100 -0.064 0.000 0.963 109 R CB -0.415 29.853 30.300 -0.053 0.000 0.858 109 R HN 0.339 nan 8.270 nan 0.000 0.435 110 D N 0.607 120.940 120.400 -0.111 0.000 2.117 110 D HA -0.092 4.662 4.640 0.190 0.000 0.198 110 D C 1.947 178.253 176.300 0.011 0.000 0.982 110 D CA 0.862 54.846 54.000 -0.027 0.000 0.828 110 D CB 0.064 40.894 40.800 0.050 0.000 0.967 110 D HN 0.055 nan 8.370 nan 0.000 0.464 111 L N -0.083 121.103 121.223 -0.061 0.000 1.989 111 L HA -0.140 4.314 4.340 0.190 0.000 0.211 111 L C 2.678 179.640 176.870 0.153 0.000 1.071 111 L CA 1.355 56.198 54.840 0.005 0.000 0.749 111 L CB -0.377 41.577 42.059 -0.175 0.000 0.890 111 L HN -0.001 nan 8.230 nan 0.000 0.431 112 R N -0.498 120.083 120.500 0.136 0.000 2.189 112 R HA -0.044 4.410 4.340 0.190 0.000 0.218 112 R C 2.265 178.607 176.300 0.071 0.000 1.074 112 R CA 0.958 57.151 56.100 0.157 0.000 0.991 112 R CB -0.273 30.086 30.300 0.098 0.000 0.883 112 R HN 0.377 nan 8.270 nan 0.000 0.457 113 A N 0.832 123.683 122.820 0.052 0.000 1.903 113 A HA -0.004 4.430 4.320 0.190 0.000 0.213 113 A C 1.525 179.135 177.584 0.043 0.000 1.185 113 A CA 0.883 52.941 52.037 0.035 0.000 0.628 113 A CB 0.145 19.161 19.000 0.025 0.000 0.830 113 A HN 0.183 nan 8.150 nan 0.000 0.446 114 N N -1.239 117.500 118.700 0.064 0.000 2.239 114 N HA 0.146 5.001 4.740 0.190 0.000 0.208 114 N C -0.677 174.881 175.510 0.079 0.000 1.200 114 N CA 0.407 53.496 53.050 0.064 0.000 0.895 114 N CB 1.559 40.085 38.487 0.066 0.000 1.085 114 N HN 0.133 nan 8.380 nan 0.000 0.500 115 V N 3.603 123.588 119.914 0.117 0.000 2.266 115 V HA 0.339 4.573 4.120 0.190 0.000 0.271 115 V C -2.411 173.807 176.094 0.206 0.000 1.032 115 V CA -1.727 60.656 62.300 0.137 0.000 0.806 115 V CB 1.179 33.081 31.823 0.131 0.000 1.052 115 V HN -0.123 nan 8.190 nan 0.000 0.449 116 P HA 0.086 nan 4.420 nan 0.000 0.260 116 P C -0.340 177.026 177.300 0.110 0.000 1.172 116 P CA 0.825 63.954 63.100 0.048 0.000 0.760 116 P CB 0.108 31.818 31.700 0.016 0.000 0.773 117 H N 0.681 119.747 119.070 -0.007 0.000 2.981 117 H HA 0.291 4.963 4.556 0.192 0.000 0.327 117 H C -0.144 175.172 175.328 -0.021 0.000 1.342 117 H CA -0.712 55.330 56.048 -0.010 0.000 1.123 117 H CB 0.675 30.432 29.762 -0.008 0.000 1.851 117 H HN 0.184 nan 8.280 nan 0.000 0.531 118 N N 0.340 119.071 118.700 0.051 0.000 2.272 118 N HA 0.077 4.931 4.740 0.190 0.000 0.195 118 N C -0.467 175.065 175.510 0.036 0.000 1.048 118 N CA 0.944 53.986 53.050 -0.013 0.000 0.912 118 N CB 0.517 39.008 38.487 0.007 0.000 1.096 118 N HN 0.530 nan 8.380 nan 0.000 0.471 119 K N -0.193 120.252 120.400 0.076 0.000 2.385 119 K HA 0.452 4.886 4.320 0.190 0.000 0.248 119 K C -1.046 175.412 176.600 -0.236 0.000 0.955 119 K CA -0.686 55.536 56.287 -0.109 0.000 0.816 119 K CB 2.399 34.698 32.500 -0.334 0.000 1.250 119 K HN 0.143 nan 8.250 nan 0.000 0.434 120 I N 2.752 123.127 120.570 -0.325 0.000 2.336 120 I HA 0.325 4.609 4.170 0.190 0.000 0.292 120 I C -0.825 175.008 176.117 -0.473 0.000 0.991 120 I CA -0.587 60.520 61.300 -0.321 0.000 1.227 120 I CB 0.555 38.449 38.000 -0.177 0.000 1.366 120 I HN 0.312 nan 8.210 nan 0.000 0.466 121 F N 5.954 125.922 119.950 0.031 0.000 2.522 121 F HA 0.538 5.168 4.527 0.172 0.000 0.324 121 F C -0.014 175.810 175.800 0.040 0.000 1.077 121 F CA -0.879 57.176 58.000 0.093 0.000 0.944 121 F CB 1.531 40.579 39.000 0.079 0.000 1.175 121 F HN 0.104 nan 8.300 nan 0.000 0.468 122 I N 4.319 125.097 120.570 0.346 0.000 2.355 122 I HA 0.241 4.525 4.170 0.190 0.000 0.288 122 I C 0.090 176.407 176.117 0.332 0.000 0.999 122 I CA -0.147 61.298 61.300 0.242 0.000 1.163 122 I CB 1.415 39.585 38.000 0.284 0.000 1.316 122 I HN 0.676 nan 8.210 nan 0.000 0.454 123 L N 5.428 126.730 121.223 0.132 0.000 2.818 123 L HA 0.429 4.883 4.340 0.190 0.000 0.243 123 L C 0.834 177.819 176.870 0.192 0.000 1.185 123 L CA -0.161 54.816 54.840 0.229 0.000 0.988 123 L CB 0.059 42.184 42.059 0.109 0.000 1.292 123 L HN 0.904 nan 8.230 nan 0.000 0.519 124 G N -0.401 108.241 108.800 -0.264 0.000 2.541 124 G HA2 0.014 4.089 3.960 0.190 0.000 0.686 124 G HA3 0.014 4.089 3.960 0.190 0.000 0.686 124 G C -0.194 174.567 174.900 -0.232 0.000 1.286 124 G CA -0.616 44.070 45.100 -0.689 0.000 0.894 124 G HN 0.263 nan 8.290 nan 0.000 0.575 125 G N -1.108 107.603 108.800 -0.149 0.000 2.695 125 G HA2 0.679 4.753 3.960 0.190 0.000 0.213 125 G HA3 0.679 4.753 3.960 0.190 0.000 0.213 125 G C 1.791 176.544 174.900 -0.245 0.000 1.406 125 G CA 1.185 46.175 45.100 -0.183 0.000 1.049 125 G HN 2.108 nan 8.290 nan 0.000 0.573 126 S N -0.681 114.992 115.700 -0.044 0.000 2.370 126 S HA -0.163 4.421 4.470 0.190 0.000 0.226 126 S C 2.066 176.608 174.600 -0.097 0.000 1.033 126 S CA 1.842 60.040 58.200 -0.004 0.000 1.011 126 S CB -0.583 62.508 63.200 -0.182 0.000 0.852 126 S HN 0.306 nan 8.310 nan 0.000 0.457 127 F N 1.422 121.412 119.950 0.068 0.000 2.134 127 F HA 0.103 4.740 4.527 0.183 0.000 0.299 127 F C 2.263 178.087 175.800 0.039 0.000 1.097 127 F CA 0.680 58.712 58.000 0.054 0.000 1.264 127 F CB -0.932 38.098 39.000 0.050 0.000 1.001 127 F HN 0.229 nan 8.300 nan 0.000 0.479 128 L N -1.069 120.248 121.223 0.158 0.000 2.056 128 L HA -0.191 4.263 4.340 0.190 0.000 0.207 128 L C 2.126 179.053 176.870 0.095 0.000 1.078 128 L CA 1.734 56.620 54.840 0.078 0.000 0.749 128 L CB -1.098 40.958 42.059 -0.005 0.000 0.901 128 L HN 0.062 nan 8.230 nan 0.000 0.433 129 Y N 0.295 120.662 120.300 0.111 0.000 2.165 129 Y HA -0.264 4.356 4.550 0.117 0.000 0.286 129 Y C 2.693 178.554 175.900 -0.064 0.000 1.155 129 Y CA 1.713 59.849 58.100 0.059 0.000 1.164 129 Y CB -0.821 37.699 38.460 0.099 0.000 0.978 129 Y HN 0.270 nan 8.280 nan 0.000 0.513 130 K N 0.610 121.070 120.400 0.101 0.000 2.057 130 K HA -0.227 4.207 4.320 0.190 0.000 0.206 130 K C 2.123 178.739 176.600 0.027 0.000 1.050 130 K CA 1.606 57.902 56.287 0.015 0.000 0.935 130 K CB -0.166 32.356 32.500 0.036 0.000 0.715 130 K HN 0.395 nan 8.250 nan 0.000 0.439 131 E N 0.144 120.384 120.200 0.067 0.000 2.077 131 E HA -0.160 4.304 4.350 0.190 0.000 0.193 131 E C 1.849 178.411 176.600 -0.064 0.000 0.989 131 E CA 1.217 57.634 56.400 0.028 0.000 0.800 131 E CB 0.160 29.912 29.700 0.086 0.000 0.746 131 E HN 0.149 nan 8.360 nan 0.000 0.452 132 V N 1.032 120.944 119.914 -0.004 0.000 2.307 132 V HA -0.231 4.003 4.120 0.190 0.000 0.245 132 V C 2.370 178.449 176.094 -0.024 0.000 1.045 132 V CA 1.361 63.654 62.300 -0.013 0.000 1.024 132 V CB -0.298 31.582 31.823 0.095 0.000 0.651 132 V HN 0.332 nan 8.190 nan 0.000 0.449 133 L N -0.498 120.716 121.223 -0.015 0.000 2.109 133 L HA -0.109 4.345 4.340 0.190 0.000 0.207 133 L C 2.291 179.146 176.870 -0.026 0.000 1.086 133 L CA 1.272 56.099 54.840 -0.021 0.000 0.760 133 L CB -0.641 41.346 42.059 -0.119 0.000 0.910 133 L HN 0.307 nan 8.230 nan 0.000 0.437 134 D N 0.098 120.467 120.400 -0.052 0.000 2.178 134 D HA -0.139 4.616 4.640 0.190 0.000 0.201 134 D C 1.460 177.719 176.300 -0.069 0.000 0.980 134 D CA 1.025 54.998 54.000 -0.045 0.000 0.842 134 D CB -0.138 40.644 40.800 -0.030 0.000 0.948 134 D HN 0.277 nan 8.370 nan 0.000 0.472 135 N N -0.276 118.334 118.700 -0.151 0.000 2.268 135 N HA 0.113 4.968 4.740 0.190 0.000 0.204 135 N C 0.902 176.325 175.510 -0.146 0.000 1.124 135 N CA 0.509 53.420 53.050 -0.231 0.000 0.838 135 N CB 1.203 39.295 38.487 -0.658 0.000 0.994 135 N HN 0.120 nan 8.380 nan 0.000 0.489 136 G N 1.319 110.084 108.800 -0.060 0.000 2.198 136 G HA2 -0.259 3.815 3.960 0.190 0.000 0.260 136 G HA3 -0.259 3.815 3.960 0.190 0.000 0.260 136 G C 0.696 175.597 174.900 0.001 0.000 1.025 136 G CA 0.102 45.199 45.100 -0.006 0.000 0.769 136 G HN 0.390 nan 8.290 nan 0.000 0.507 137 L N -0.992 120.221 121.223 -0.016 0.000 2.591 137 L HA 0.264 4.719 4.340 0.190 0.000 0.228 137 L C 1.564 178.476 176.870 0.070 0.000 1.133 137 L CA 0.104 54.944 54.840 0.000 0.000 0.880 137 L CB 0.291 42.315 42.059 -0.058 0.000 1.033 137 L HN 0.466 nan 8.230 nan 0.000 0.450 138 C N 0.098 119.480 119.300 0.137 0.000 2.351 138 C HA 0.379 4.953 4.460 0.190 0.000 0.326 138 C C 0.874 176.038 174.990 0.289 0.000 1.272 138 C CA -0.496 58.655 59.018 0.220 0.000 1.650 138 C CB 0.850 28.741 27.740 0.252 0.000 2.257 138 C HN 0.292 nan 8.230 nan 0.000 0.505 139 D N 2.120 122.655 120.400 0.226 0.000 2.441 139 D HA 0.198 4.953 4.640 0.190 0.000 0.210 139 D C -0.070 176.394 176.300 0.272 0.000 1.102 139 D CA 0.664 54.766 54.000 0.169 0.000 0.840 139 D CB 0.343 41.188 40.800 0.076 0.000 0.990 139 D HN 0.627 nan 8.370 nan 0.000 0.505 140 K N 0.724 121.315 120.400 0.318 0.000 2.561 140 K HA 0.439 4.873 4.320 0.190 0.000 0.254 140 K C -1.728 174.972 176.600 0.167 0.000 0.942 140 K CA -0.443 55.978 56.287 0.225 0.000 0.818 140 K CB 1.755 34.337 32.500 0.136 0.000 1.306 140 K HN -0.202 nan 8.250 nan 0.000 0.435 141 I N 4.118 124.725 120.570 0.061 0.000 2.418 141 I HA 0.298 4.582 4.170 0.190 0.000 0.287 141 I C -1.076 174.970 176.117 -0.118 0.000 1.008 141 I CA -0.970 60.328 61.300 -0.003 0.000 1.104 141 I CB 1.201 39.148 38.000 -0.089 0.000 1.264 141 I HN 0.510 nan 8.210 nan 0.000 0.438 142 Y N 6.659 126.817 120.300 -0.237 0.000 2.404 142 Y HA 0.526 5.174 4.550 0.164 0.000 0.344 142 Y C -0.195 175.661 175.900 -0.074 0.000 0.970 142 Y CA -0.379 57.568 58.100 -0.254 0.000 1.180 142 Y CB 1.189 39.060 38.460 -0.982 0.000 1.138 142 Y HN 0.421 nan 8.280 nan 0.000 0.510 143 L N 3.292 124.624 121.223 0.182 0.000 2.356 143 L HA 0.595 5.049 4.340 0.190 0.000 0.277 143 L C -0.605 176.358 176.870 0.155 0.000 0.996 143 L CA -0.385 54.516 54.840 0.102 0.000 0.822 143 L CB 1.576 43.671 42.059 0.060 0.000 1.256 143 L HN 0.489 nan 8.230 nan 0.000 0.413 144 T N 4.554 119.194 114.554 0.143 0.000 2.743 144 T HA 0.408 4.872 4.350 0.190 0.000 0.293 144 T C -0.148 174.522 174.700 -0.049 0.000 0.945 144 T CA -0.390 61.750 62.100 0.068 0.000 1.030 144 T CB 0.407 69.363 68.868 0.147 0.000 0.912 144 T HN 0.483 nan 8.240 nan 0.000 0.483 145 R N 2.868 123.316 120.500 -0.086 0.000 2.207 145 R HA 0.405 4.860 4.340 0.190 0.000 0.334 145 R C -0.998 175.248 176.300 -0.089 0.000 1.013 145 R CA -0.870 55.193 56.100 -0.062 0.000 0.858 145 R CB 0.702 30.991 30.300 -0.019 0.000 1.094 145 R HN 0.327 nan 8.270 nan 0.000 0.457 146 L N 2.918 124.054 121.223 -0.145 0.000 2.282 146 L HA 0.214 4.668 4.340 0.190 0.000 0.288 146 L C 0.845 177.681 176.870 -0.057 0.000 1.033 146 L CA -0.116 54.625 54.840 -0.164 0.000 0.807 146 L CB 1.253 43.058 42.059 -0.423 0.000 1.209 146 L HN 0.428 nan 8.230 nan 0.000 0.423 147 N N 2.917 121.611 118.700 -0.011 0.000 2.413 147 N HA 0.018 4.872 4.740 0.190 0.000 0.207 147 N C -0.474 175.036 175.510 -0.000 0.000 1.206 147 N CA 0.171 53.218 53.050 -0.003 0.000 0.832 147 N CB -0.096 38.400 38.487 0.015 0.000 1.037 147 N HN 0.622 nan 8.380 nan 0.000 0.467 148 K N -1.534 118.879 120.400 0.022 0.000 2.533 148 K HA 0.361 4.795 4.320 0.190 0.000 0.272 148 K C -1.039 175.579 176.600 0.030 0.000 0.985 148 K CA -0.841 55.444 56.287 -0.002 0.000 0.876 148 K CB 1.635 34.110 32.500 -0.041 0.000 1.452 148 K HN -0.161 nan 8.250 nan 0.000 0.439 149 E N 0.831 121.013 120.200 -0.030 0.000 2.354 149 E HA 0.170 4.634 4.350 0.190 0.000 0.269 149 E C -1.240 175.324 176.600 -0.060 0.000 1.036 149 E CA -0.356 56.057 56.400 0.021 0.000 0.876 149 E CB 0.600 30.300 29.700 0.001 0.000 1.009 149 E HN 0.326 nan 8.360 nan 0.000 0.416 150 Y N 0.961 121.310 120.300 0.081 0.000 2.462 150 Y HA 0.281 4.947 4.550 0.193 0.000 0.346 150 Y C -2.163 173.729 175.900 -0.013 0.000 0.976 150 Y CA -2.516 55.638 58.100 0.090 0.000 1.044 150 Y CB 1.712 40.322 38.460 0.249 0.000 1.230 150 Y HN 0.404 nan 8.280 nan 0.000 0.455 151 P HA 0.350 nan 4.420 nan 0.000 0.268 151 P C -0.382 176.671 177.300 -0.413 0.000 1.205 151 P CA 0.097 63.094 63.100 -0.172 0.000 0.771 151 P CB 0.797 32.379 31.700 -0.197 0.000 0.858 152 G N 1.275 109.791 108.800 -0.473 0.000 2.523 152 G HA2 0.420 4.494 3.960 0.190 0.000 0.291 152 G HA3 0.420 4.494 3.960 0.190 0.000 0.291 152 G C -1.164 173.556 174.900 -0.299 0.000 1.450 152 G CA -0.689 44.131 45.100 -0.467 0.000 0.790 152 G HN 0.441 nan 8.290 nan 0.000 0.496 153 D N -1.643 118.661 120.400 -0.160 0.000 2.500 153 D HA 0.280 5.035 4.640 0.190 0.000 0.217 153 D C 0.464 176.711 176.300 -0.088 0.000 1.159 153 D CA 0.017 53.993 54.000 -0.040 0.000 0.828 153 D CB 1.041 41.899 40.800 0.097 0.000 1.039 153 D HN 0.357 nan 8.370 nan 0.000 0.512 154 T N -0.080 114.287 114.554 -0.312 0.000 2.921 154 T HA 0.479 4.943 4.350 0.190 0.000 0.297 154 T C -1.479 173.030 174.700 -0.318 0.000 1.013 154 T CA -0.480 61.514 62.100 -0.177 0.000 0.990 154 T CB 1.390 70.207 68.868 -0.086 0.000 1.023 154 T HN -0.063 nan 8.240 nan 0.000 0.447 155 Y N 0.794 121.118 120.300 0.040 0.000 2.545 155 Y HA 0.647 5.309 4.550 0.186 0.000 0.348 155 Y C -0.402 175.590 175.900 0.152 0.000 1.002 155 Y CA -1.430 56.726 58.100 0.093 0.000 1.039 155 Y CB 1.325 39.811 38.460 0.044 0.000 1.271 155 Y HN 0.631 nan 8.280 nan 0.000 0.467 156 F N 4.424 124.480 119.950 0.176 0.000 2.412 156 F HA 0.506 5.124 4.527 0.152 0.000 0.348 156 F C -2.186 173.639 175.800 0.041 0.000 1.102 156 F CA -2.829 55.209 58.000 0.064 0.000 1.196 156 F CB 0.652 39.624 39.000 -0.045 0.000 1.144 156 F HN 0.265 nan 8.300 nan 0.000 0.541 157 P HA 0.041 nan 4.420 nan 0.000 0.270 157 P C -1.126 175.963 177.300 -0.352 0.000 1.223 157 P CA -0.179 62.675 63.100 -0.410 0.000 0.785 157 P CB 0.436 31.855 31.700 -0.468 0.000 0.923 158 D N 0.786 121.075 120.400 -0.186 0.000 2.488 158 D HA 0.020 4.775 4.640 0.190 0.000 0.238 158 D C 0.408 176.595 176.300 -0.188 0.000 1.138 158 D CA 0.582 54.507 54.000 -0.125 0.000 0.873 158 D CB 0.065 40.820 40.800 -0.075 0.000 1.183 158 D HN 0.209 nan 8.370 nan 0.000 0.458 159 I N 3.876 124.342 120.570 -0.173 0.000 2.396 159 I HA 0.107 4.391 4.170 0.190 0.000 0.289 159 I C -1.778 174.296 176.117 -0.072 0.000 1.056 159 I CA -1.686 59.460 61.300 -0.256 0.000 1.365 159 I CB 0.624 38.345 38.000 -0.465 0.000 1.407 159 I HN 0.079 nan 8.210 nan 0.000 0.509 160 P HA -0.029 nan 4.420 nan 0.000 0.266 160 P C 0.018 177.445 177.300 0.211 0.000 1.193 160 P CA -0.039 63.150 63.100 0.149 0.000 0.770 160 P CB 0.478 32.324 31.700 0.242 0.000 0.836 161 D N 0.451 120.928 120.400 0.129 0.000 2.378 161 D HA -0.082 4.672 4.640 0.190 0.000 0.227 161 D C 1.358 177.722 176.300 0.106 0.000 1.012 161 D CA 1.044 55.116 54.000 0.120 0.000 0.905 161 D CB -0.245 40.599 40.800 0.073 0.000 0.895 161 D HN 0.505 nan 8.370 nan 0.000 0.532 162 T N -2.009 112.599 114.554 0.090 0.000 3.035 162 T HA -0.061 4.403 4.350 0.190 0.000 0.268 162 T C 0.746 175.374 174.700 -0.119 0.000 1.109 162 T CA 0.226 62.299 62.100 -0.046 0.000 1.119 162 T CB -0.222 68.558 68.868 -0.147 0.000 0.900 162 T HN -0.114 nan 8.240 nan 0.000 0.503 163 F N 2.332 122.320 119.950 0.062 0.000 2.399 163 F HA 0.555 5.186 4.527 0.172 0.000 0.328 163 F C 0.602 176.504 175.800 0.169 0.000 1.084 163 F CA -1.196 56.878 58.000 0.122 0.000 1.053 163 F CB 1.264 40.351 39.000 0.145 0.000 1.209 163 F HN 0.244 nan 8.300 nan 0.000 0.502 164 E N 1.144 121.550 120.200 0.344 0.000 2.393 164 E HA 0.539 5.004 4.350 0.190 0.000 0.273 164 E C -1.435 175.215 176.600 0.082 0.000 0.918 164 E CA -0.899 55.626 56.400 0.208 0.000 0.773 164 E CB 2.074 31.827 29.700 0.088 0.000 1.275 164 E HN 0.476 nan 8.360 nan 0.000 0.451 165 I N 2.212 122.700 120.570 -0.136 0.000 2.471 165 I HA 0.047 4.332 4.170 0.190 0.000 0.286 165 I C 0.939 176.972 176.117 -0.140 0.000 1.079 165 I CA 0.145 61.246 61.300 -0.332 0.000 1.398 165 I CB 1.006 38.762 38.000 -0.407 0.000 1.403 165 I HN 0.814 nan 8.210 nan 0.000 0.530 166 T N 1.763 116.244 114.554 -0.122 0.000 3.040 166 T HA 0.572 5.037 4.350 0.190 0.000 0.266 166 T C 0.160 174.814 174.700 -0.077 0.000 1.005 166 T CA -0.177 61.877 62.100 -0.078 0.000 0.906 166 T CB 0.476 69.313 68.868 -0.053 0.000 1.082 166 T HN 0.633 nan 8.240 nan 0.000 0.531 167 A N 0.952 123.727 122.820 -0.075 0.000 2.566 167 A HA 0.747 5.181 4.320 0.190 0.000 0.297 167 A C -1.602 175.990 177.584 0.013 0.000 1.059 167 A CA -0.913 51.107 52.037 -0.029 0.000 0.691 167 A CB 1.116 20.112 19.000 -0.007 0.000 1.282 167 A HN 0.421 nan 8.150 nan 0.000 0.401 168 I N 1.978 122.597 120.570 0.082 0.000 2.534 168 I HA 0.393 4.677 4.170 0.190 0.000 0.288 168 I C 0.680 176.878 176.117 0.136 0.000 1.077 168 I CA -0.634 60.740 61.300 0.124 0.000 1.051 168 I CB 2.408 40.536 38.000 0.213 0.000 1.234 168 I HN 0.799 nan 8.210 nan 0.000 0.425 169 S N 5.764 121.537 115.700 0.122 0.000 2.634 169 S HA 0.550 5.134 4.470 0.190 0.000 0.261 169 S C -2.578 171.968 174.600 -0.089 0.000 1.271 169 S CA -1.011 57.259 58.200 0.116 0.000 0.985 169 S CB 0.593 63.993 63.200 0.335 0.000 0.968 169 S HN 0.286 nan 8.310 nan 0.000 0.568 170 P HA 0.235 nan 4.420 nan 0.000 0.272 170 P C -0.512 176.228 177.300 -0.933 0.000 1.240 170 P CA -0.267 62.513 63.100 -0.534 0.000 0.791 170 P CB 0.013 31.398 31.700 -0.526 0.000 0.978 171 T N 1.673 115.680 114.554 -0.913 0.000 2.897 171 T HA 0.437 4.901 4.350 0.190 0.000 0.294 171 T C -0.143 173.918 174.700 -1.066 0.000 1.004 171 T CA 0.322 61.918 62.100 -0.840 0.000 1.106 171 T CB -0.245 68.329 68.868 -0.489 0.000 0.949 171 T HN 0.112 nan 8.240 nan 0.000 0.520 172 F N 0.707 120.285 119.950 -0.620 0.000 2.618 172 F HA 0.722 5.362 4.527 0.189 0.000 0.332 172 F C 0.589 176.050 175.800 -0.565 0.000 1.061 172 F CA -0.967 56.657 58.000 -0.627 0.000 0.974 172 F CB 1.843 40.303 39.000 -0.899 0.000 1.310 172 F HN 0.613 nan 8.300 nan 0.000 0.491 173 S N -1.167 114.528 115.700 -0.009 0.000 2.550 173 S HA 0.742 5.326 4.470 0.190 0.000 0.270 173 S C -0.742 173.942 174.600 0.139 0.000 1.145 173 S CA -0.660 57.583 58.200 0.072 0.000 0.852 173 S CB 1.541 64.753 63.200 0.020 0.000 1.119 173 S HN 0.842 nan 8.310 nan 0.000 0.465 174 T N -1.465 113.072 114.554 -0.027 0.000 2.876 174 T HA 0.508 4.972 4.350 0.190 0.000 0.277 174 T C 0.058 174.646 174.700 -0.188 0.000 0.997 174 T CA -0.518 61.453 62.100 -0.215 0.000 0.966 174 T CB 0.330 68.735 68.868 -0.772 0.000 1.312 174 T HN 0.438 nan 8.240 nan 0.000 0.598 175 D N -0.158 120.180 120.400 -0.103 0.000 2.350 175 D HA 0.044 4.798 4.640 0.190 0.000 0.216 175 D C 1.080 177.442 176.300 0.104 0.000 0.968 175 D CA 0.990 55.017 54.000 0.045 0.000 0.894 175 D CB -0.190 40.706 40.800 0.160 0.000 0.909 175 D HN 0.673 nan 8.370 nan 0.000 0.520 176 F N -1.773 118.240 119.950 0.104 0.000 2.767 176 F HA 0.430 5.070 4.527 0.188 0.000 0.323 176 F C 0.053 175.920 175.800 0.112 0.000 1.091 176 F CA -0.660 57.403 58.000 0.106 0.000 1.192 176 F CB 0.649 39.734 39.000 0.142 0.000 1.056 176 F HN -0.257 nan 8.300 nan 0.000 0.571 177 V N 0.679 120.492 119.914 -0.167 0.000 3.167 177 V HA 0.577 4.811 4.120 0.190 0.000 0.293 177 V C -1.079 175.016 176.094 0.002 0.000 1.379 177 V CA -0.429 61.864 62.300 -0.010 0.000 1.019 177 V CB 2.297 34.170 31.823 0.083 0.000 1.115 177 V HN 0.416 nan 8.190 nan 0.000 0.442 178 S N 4.662 120.396 115.700 0.057 0.000 2.608 178 S HA 0.942 5.526 4.470 0.190 0.000 0.291 178 S C -0.918 173.746 174.600 0.107 0.000 1.146 178 S CA -0.329 57.909 58.200 0.063 0.000 1.043 178 S CB 1.636 64.850 63.200 0.023 0.000 1.037 178 S HN 1.629 nan 8.310 nan 0.000 0.520 179 Y N -1.118 119.102 120.300 -0.134 0.000 2.656 179 Y HA 0.781 5.445 4.550 0.189 0.000 0.334 179 Y C -1.398 174.334 175.900 -0.281 0.000 1.179 179 Y CA -1.095 56.874 58.100 -0.218 0.000 1.050 179 Y CB 0.866 39.154 38.460 -0.286 0.000 1.308 179 Y HN 0.781 nan 8.280 nan 0.000 0.456 180 D N 0.333 120.538 120.400 -0.325 0.000 2.752 180 D HA 0.522 5.276 4.640 0.190 0.000 0.313 180 D C -1.788 174.124 176.300 -0.646 0.000 1.225 180 D CA -0.701 52.986 54.000 -0.521 0.000 0.976 180 D CB 1.365 41.949 40.800 -0.360 0.000 1.443 180 D HN 0.377 nan 8.370 nan 0.000 0.515 181 F N -0.388 119.511 119.950 -0.084 0.000 2.508 181 F HA 0.614 5.253 4.527 0.187 0.000 0.325 181 F C 0.291 176.041 175.800 -0.082 0.000 1.090 181 F CA -0.985 56.896 58.000 -0.198 0.000 0.945 181 F CB 2.195 40.840 39.000 -0.592 0.000 1.156 181 F HN 0.386 nan 8.300 nan 0.000 0.463 182 V N 0.401 120.387 119.914 0.121 0.000 3.040 182 V HA 0.702 4.936 4.120 0.190 0.000 0.312 182 V C -0.853 175.247 176.094 0.011 0.000 1.115 182 V CA -1.048 61.267 62.300 0.025 0.000 0.998 182 V CB 2.278 34.032 31.823 -0.116 0.000 1.042 182 V HN 0.663 nan 8.190 nan 0.000 0.433 183 I N 2.434 122.942 120.570 -0.103 0.000 2.378 183 I HA 0.487 4.772 4.170 0.190 0.000 0.291 183 I C -1.188 174.818 176.117 -0.185 0.000 0.992 183 I CA -0.487 60.694 61.300 -0.198 0.000 1.154 183 I CB 1.694 39.526 38.000 -0.280 0.000 1.315 183 I HN 0.647 nan 8.210 nan 0.000 0.448 184 Y N 4.535 124.787 120.300 -0.080 0.000 2.323 184 Y HA 0.422 5.088 4.550 0.192 0.000 0.331 184 Y C 0.152 176.143 175.900 0.152 0.000 1.092 184 Y CA -0.406 57.727 58.100 0.054 0.000 1.150 184 Y CB 1.281 39.761 38.460 0.033 0.000 1.200 184 Y HN 0.467 nan 8.280 nan 0.000 0.472 185 E N 2.172 122.581 120.200 0.348 0.000 2.248 185 E HA 0.271 4.736 4.350 0.190 0.000 0.267 185 E C -0.938 175.729 176.600 0.111 0.000 0.877 185 E CA -1.284 55.262 56.400 0.243 0.000 0.759 185 E CB 2.038 31.782 29.700 0.074 0.000 1.182 185 E HN 0.476 nan 8.360 nan 0.000 0.418 186 R N 3.566 123.942 120.500 -0.207 0.000 2.474 186 R HA 0.081 4.535 4.340 0.190 0.000 0.339 186 R C -0.672 175.474 176.300 -0.256 0.000 1.033 186 R CA 0.970 56.699 56.100 -0.619 0.000 0.997 186 R CB -0.135 29.732 30.300 -0.723 0.000 0.963 186 R HN 0.570 nan 8.270 nan 0.000 0.438 198 F N 1.452 121.399 119.950 -0.005 0.000 2.202 198 F HA -0.175 4.466 4.527 0.190 0.000 0.301 198 F C 1.494 177.291 175.800 -0.005 0.000 1.082 198 F CA 1.898 59.895 58.000 -0.005 0.000 1.313 198 F CB 0.026 39.023 39.000 -0.005 0.000 1.024 198 F HN 0.300 nan 8.300 nan 0.000 0.495 199 D N 0.023 120.360 120.400 -0.105 0.000 2.144 199 D HA -0.196 4.558 4.640 0.190 0.000 0.199 199 D C 2.223 178.399 176.300 -0.206 0.000 0.984 199 D CA 1.267 55.154 54.000 -0.189 0.000 0.834 199 D CB -0.417 40.353 40.800 -0.049 0.000 0.955 199 D HN 0.475 nan 8.370 nan 0.000 0.465 200 Q N -0.274 119.448 119.800 -0.131 0.000 2.170 200 Q HA -0.087 4.367 4.340 0.190 0.000 0.203 200 Q C 2.344 178.255 176.000 -0.148 0.000 0.976 200 Q CA 0.730 56.468 55.803 -0.108 0.000 0.858 200 Q CB 0.019 28.723 28.738 -0.056 0.000 0.907 200 Q HN 0.343 nan 8.270 nan 0.000 0.433 201 L N -0.421 120.671 121.223 -0.217 0.000 2.095 201 L HA -0.128 4.327 4.340 0.190 0.000 0.204 201 L C 2.224 178.904 176.870 -0.316 0.000 1.080 201 L CA 0.269 54.973 54.840 -0.226 0.000 0.759 201 L CB -0.292 41.655 42.059 -0.186 0.000 0.914 201 L HN 0.219 nan 8.230 nan 0.000 0.439 202 L N -0.447 120.448 121.223 -0.548 0.000 2.056 202 L HA -0.124 4.330 4.340 0.190 0.000 0.207 202 L C 2.196 178.926 176.870 -0.234 0.000 1.078 202 L CA 1.736 56.295 54.840 -0.467 0.000 0.749 202 L CB -0.279 41.399 42.059 -0.636 0.000 0.901 202 L HN 0.190 nan 8.230 nan 0.000 0.433 203 M N -0.737 118.744 119.600 -0.199 0.000 2.618 203 M HA 0.045 4.639 4.480 0.190 0.000 0.240 203 M C 1.932 178.177 176.300 -0.093 0.000 1.123 203 M CA 1.029 56.256 55.300 -0.121 0.000 1.060 203 M CB -1.594 30.945 32.600 -0.101 0.000 1.535 203 M HN 0.508 nan 8.290 nan 0.000 0.507 204 T N -2.780 111.715 114.554 -0.099 0.000 2.995 204 T HA 0.085 4.550 4.350 0.190 0.000 0.269 204 T C 1.707 176.368 174.700 -0.064 0.000 1.091 204 T CA 1.207 63.262 62.100 -0.075 0.000 1.128 204 T CB -0.358 68.466 68.868 -0.073 0.000 0.891 204 T HN 0.563 nan 8.240 nan 0.000 0.492 205 G N 1.328 110.087 108.800 -0.070 0.000 2.189 205 G HA2 -0.291 3.783 3.960 0.190 0.000 0.267 205 G HA3 -0.291 3.783 3.960 0.190 0.000 0.267 205 G C 0.392 175.266 174.900 -0.043 0.000 0.975 205 G CA 0.984 46.052 45.100 -0.053 0.000 0.644 205 G HN 1.168 nan 8.290 nan 0.000 0.537 206 T N -2.263 112.263 114.554 -0.047 0.000 2.889 206 T HA 0.574 5.039 4.350 0.190 0.000 0.278 206 T C -0.205 174.478 174.700 -0.030 0.000 0.995 206 T CA -0.185 61.894 62.100 -0.035 0.000 0.966 206 T CB 1.402 70.249 68.868 -0.035 0.000 1.237 206 T HN -0.026 nan 8.240 nan 0.000 0.591 207 D N 0.794 121.185 120.400 -0.016 0.000 2.658 207 D HA 0.009 4.763 4.640 0.190 0.000 0.230 207 D C 1.543 177.842 176.300 -0.002 0.000 1.118 207 D CA 0.126 54.125 54.000 -0.002 0.000 0.848 207 D CB 0.229 41.031 40.800 0.004 0.000 1.160 207 D HN 0.618 nan 8.370 nan 0.000 0.497 208 I N 0.070 120.650 120.570 0.017 0.000 2.546 208 I HA -0.112 4.172 4.170 0.190 0.000 0.255 208 I C 0.657 176.807 176.117 0.054 0.000 1.163 208 I CA 0.328 61.648 61.300 0.033 0.000 1.457 208 I CB -0.192 37.880 38.000 0.121 0.000 1.092 208 I HN 0.098 nan 8.210 nan 0.000 0.434 209 S N 1.472 117.201 115.700 0.048 0.000 2.520 209 S HA 0.796 5.380 4.470 0.190 0.000 0.324 209 S C -0.383 174.231 174.600 0.025 0.000 1.069 209 S CA -0.633 57.591 58.200 0.041 0.000 1.121 209 S CB 1.024 64.249 63.200 0.041 0.000 0.971 209 S HN 0.296 nan 8.310 nan 0.000 0.463 210 V N 2.697 122.623 119.914 0.020 0.000 2.495 210 V HA 0.780 5.014 4.120 0.190 0.000 0.298 210 V C -2.237 173.868 176.094 0.020 0.000 1.031 210 V CA -2.573 59.738 62.300 0.019 0.000 0.871 210 V CB 0.333 32.165 31.823 0.015 0.000 0.988 210 V HN 0.719 nan 8.190 nan 0.000 0.432 211 P HA 0.457 nan 4.420 nan 0.000 0.266 211 P C 0.157 177.467 177.300 0.017 0.000 1.195 211 P CA 0.171 63.278 63.100 0.012 0.000 0.768 211 P CB 0.173 31.878 31.700 0.008 0.000 0.838 212 K N 3.989 124.389 120.400 -0.000 0.000 2.485 212 K HA 0.164 4.598 4.320 0.190 0.000 0.277 212 K C -1.848 174.747 176.600 -0.008 0.000 0.990 212 K CA -0.991 55.293 56.287 -0.003 0.000 0.994 212 K CB -1.815 30.670 32.500 -0.024 0.000 0.906 212 K HN 0.523 nan 8.250 nan 0.000 0.488 213 P HA 0.063 nan 4.420 nan 0.000 0.267 213 P C -0.159 177.079 177.300 -0.103 0.000 1.200 213 P CA -0.079 63.000 63.100 -0.035 0.000 0.772 213 P CB 0.674 32.383 31.700 0.015 0.000 0.855 214 K N 0.976 121.278 120.400 -0.163 0.000 2.211 214 K HA -0.088 4.346 4.320 0.190 0.000 0.203 214 K C 0.109 176.430 176.600 -0.465 0.000 1.050 214 K CA 1.367 57.476 56.287 -0.296 0.000 0.945 214 K CB -0.196 32.106 32.500 -0.330 0.000 0.732 214 K HN 0.495 nan 8.250 nan 0.000 0.451 215 Y N -0.351 119.866 120.300 -0.137 0.000 2.391 215 Y HA 0.369 5.033 4.550 0.190 0.000 0.341 215 Y C -0.615 175.231 175.900 -0.091 0.000 0.965 215 Y CA -1.091 56.941 58.100 -0.113 0.000 1.067 215 Y CB 1.997 40.377 38.460 -0.132 0.000 1.199 215 Y HN -0.395 nan 8.280 nan 0.000 0.450 216 V N 2.791 122.742 119.914 0.061 0.000 2.623 216 V HA 0.679 4.913 4.120 0.190 0.000 0.304 216 V C -0.337 175.773 176.094 0.027 0.000 1.054 216 V CA -1.189 61.124 62.300 0.023 0.000 0.882 216 V CB 1.705 33.520 31.823 -0.013 0.000 1.002 216 V HN 0.900 nan 8.190 nan 0.000 0.424 217 A N 2.444 125.281 122.820 0.028 0.000 2.440 217 A HA 0.431 4.865 4.320 0.190 0.000 0.251 217 A C 0.775 178.398 177.584 0.066 0.000 1.089 217 A CA 0.156 52.223 52.037 0.050 0.000 0.779 217 A CB -0.294 18.757 19.000 0.084 0.000 1.022 217 A HN 1.582 nan 8.150 nan 0.000 0.492 218 C N 2.962 122.303 119.300 0.068 0.000 3.349 218 C HA -0.096 4.478 4.460 0.190 0.000 0.275 218 C C -0.597 174.397 174.990 0.007 0.000 1.322 218 C CA 0.075 59.136 59.018 0.072 0.000 2.261 218 C CB -2.087 25.795 27.740 0.237 0.000 1.446 218 C HN 0.840 nan 8.230 nan 0.000 0.533 219 P HA -0.036 nan 4.420 nan 0.000 0.222 219 P C 1.546 178.818 177.300 -0.046 0.000 1.147 219 P CA 2.119 65.197 63.100 -0.037 0.000 0.790 219 P CB 0.019 31.700 31.700 -0.033 0.000 0.780 220 G N 0.027 108.807 108.800 -0.034 0.000 2.534 220 G HA2 -0.023 4.051 3.960 0.190 0.000 0.217 220 G HA3 -0.023 4.051 3.960 0.190 0.000 0.217 220 G C 0.511 175.378 174.900 -0.055 0.000 1.128 220 G CA 0.076 45.155 45.100 -0.036 0.000 0.784 220 G HN 0.199 nan 8.290 nan 0.000 0.542 221 V N 1.168 121.037 119.914 -0.074 0.000 2.389 221 V HA 0.263 4.497 4.120 0.190 0.000 0.264 221 V C 1.083 177.062 176.094 -0.191 0.000 1.049 221 V CA -0.321 61.906 62.300 -0.121 0.000 0.932 221 V CB 1.089 32.850 31.823 -0.104 0.000 1.011 221 V HN 0.305 nan 8.190 nan 0.000 0.475 222 R N 3.696 124.111 120.500 -0.142 0.000 2.156 222 R HA 0.347 4.801 4.340 0.190 0.000 0.207 222 R C 0.176 176.388 176.300 -0.146 0.000 1.040 222 R CA 0.561 56.583 56.100 -0.130 0.000 1.013 222 R CB 0.380 30.634 30.300 -0.077 0.000 0.931 222 R HN 0.511 nan 8.270 nan 0.000 0.465 223 I N 1.967 122.459 120.570 -0.130 0.000 2.328 223 I HA 0.234 4.519 4.170 0.190 0.000 0.287 223 I C -0.319 175.705 176.117 -0.156 0.000 1.012 223 I CA -0.381 60.857 61.300 -0.104 0.000 1.195 223 I CB 1.468 39.451 38.000 -0.028 0.000 1.350 223 I HN -0.091 nan 8.210 nan 0.000 0.464 224 R N 4.769 125.131 120.500 -0.231 0.000 2.724 224 R HA 0.302 4.756 4.340 0.190 0.000 0.284 224 R C 0.141 176.424 176.300 -0.028 0.000 1.481 224 R CA -0.290 55.543 56.100 -0.445 0.000 1.652 224 R CB 0.163 29.904 30.300 -0.931 0.000 1.175 224 R HN 0.478 nan 8.270 nan 0.000 0.613 225 N N -0.063 118.713 118.700 0.128 0.000 2.254 225 N HA -0.060 4.794 4.740 0.190 0.000 0.190 225 N C -0.013 175.577 175.510 0.133 0.000 1.107 225 N CA 0.155 53.271 53.050 0.110 0.000 0.869 225 N CB 0.218 38.743 38.487 0.063 0.000 0.983 225 N HN 0.408 nan 8.380 nan 0.000 0.487 226 H N 2.343 121.490 119.070 0.128 0.000 3.070 226 H HA 0.008 4.678 4.556 0.189 0.000 0.313 226 H C 0.706 175.993 175.328 -0.068 0.000 0.997 226 H CA 0.859 56.850 56.048 -0.094 0.000 1.438 226 H CB 0.740 30.342 29.762 -0.268 0.000 1.455 226 H HN 0.189 nan 8.280 nan 0.000 0.575 227 E N 3.162 123.417 120.200 0.092 0.000 2.267 227 E HA -0.217 4.247 4.350 0.190 0.000 0.197 227 E C 1.681 178.472 176.600 0.320 0.000 0.998 227 E CA 1.015 57.537 56.400 0.203 0.000 0.830 227 E CB 0.184 30.106 29.700 0.370 0.000 0.751 227 E HN 0.747 nan 8.360 nan 0.000 0.491 228 E N 0.163 120.498 120.200 0.225 0.000 2.204 228 E HA -0.197 4.267 4.350 0.190 0.000 0.195 228 E C 1.313 177.886 176.600 -0.046 0.000 0.990 228 E CA 0.732 57.135 56.400 0.005 0.000 0.821 228 E CB -0.054 29.317 29.700 -0.549 0.000 0.750 228 E HN 0.196 nan 8.360 nan 0.000 0.477 229 F N 1.398 121.350 119.950 0.003 0.000 2.250 229 F HA -0.187 4.453 4.527 0.188 0.000 0.301 229 F C 2.325 178.128 175.800 0.005 0.000 1.077 229 F CA 1.261 59.249 58.000 -0.020 0.000 1.348 229 F CB -0.427 38.548 39.000 -0.041 0.000 1.040 229 F HN 0.111 nan 8.300 nan 0.000 0.509 230 Q N -1.303 118.614 119.800 0.196 0.000 2.061 230 Q HA -0.272 4.182 4.340 0.190 0.000 0.204 230 Q C 2.089 178.147 176.000 0.097 0.000 0.984 230 Q CA 2.146 58.008 55.803 0.097 0.000 0.846 230 Q CB -0.602 28.142 28.738 0.010 0.000 0.902 230 Q HN 0.572 nan 8.270 nan 0.000 0.421 231 Y N 1.016 121.348 120.300 0.054 0.000 2.184 231 Y HA -0.135 4.529 4.550 0.190 0.000 0.290 231 Y C 1.785 177.661 175.900 -0.040 0.000 1.129 231 Y CA 1.171 59.276 58.100 0.008 0.000 1.144 231 Y CB -0.165 38.343 38.460 0.079 0.000 0.995 231 Y HN -0.018 nan 8.280 nan 0.000 0.513 232 L N -0.004 121.185 121.223 -0.056 0.000 2.083 232 L HA -0.229 4.225 4.340 0.190 0.000 0.209 232 L C 1.999 178.784 176.870 -0.142 0.000 1.083 232 L CA 1.556 56.303 54.840 -0.155 0.000 0.752 232 L CB -0.669 41.384 42.059 -0.010 0.000 0.899 232 L HN 0.200 nan 8.230 nan 0.000 0.433 233 D N 0.329 120.701 120.400 -0.045 0.000 2.144 233 D HA -0.129 4.625 4.640 0.190 0.000 0.199 233 D C 2.279 178.492 176.300 -0.145 0.000 0.984 233 D CA 1.190 55.160 54.000 -0.051 0.000 0.834 233 D CB -0.051 40.749 40.800 -0.000 0.000 0.955 233 D HN 0.325 nan 8.370 nan 0.000 0.465 234 I N 0.446 120.853 120.570 -0.271 0.000 2.252 234 I HA -0.224 4.061 4.170 0.190 0.000 0.245 234 I C 2.385 178.245 176.117 -0.428 0.000 1.102 234 I CA 0.572 61.583 61.300 -0.481 0.000 1.385 234 I CB -0.125 37.442 38.000 -0.722 0.000 1.064 234 I HN -0.027 nan 8.210 nan 0.000 0.414 235 L N 0.565 121.507 121.223 -0.468 0.000 1.989 235 L HA -0.259 4.195 4.340 0.190 0.000 0.211 235 L C 2.873 179.579 176.870 -0.274 0.000 1.071 235 L CA 1.640 56.242 54.840 -0.397 0.000 0.749 235 L CB -0.820 40.964 42.059 -0.459 0.000 0.890 235 L HN 0.262 nan 8.230 nan 0.000 0.431 236 A N -0.342 122.357 122.820 -0.201 0.000 1.933 236 A HA -0.296 4.138 4.320 0.190 0.000 0.218 236 A C 1.954 179.496 177.584 -0.070 0.000 1.175 236 A CA 2.202 54.176 52.037 -0.105 0.000 0.628 236 A CB -0.667 18.318 19.000 -0.026 0.000 0.814 236 A HN 0.466 nan 8.150 nan 0.000 0.444 237 D N -0.716 119.659 120.400 -0.043 0.000 2.117 237 D HA -0.104 4.650 4.640 0.190 0.000 0.198 237 D C 1.799 178.143 176.300 0.074 0.000 0.982 237 D CA 1.456 55.508 54.000 0.086 0.000 0.828 237 D CB -0.029 40.865 40.800 0.158 0.000 0.967 237 D HN 0.147 nan 8.370 nan 0.000 0.464 238 V N 0.384 120.286 119.914 -0.019 0.000 2.358 238 V HA -0.172 4.062 4.120 0.190 0.000 0.246 238 V C 2.579 178.609 176.094 -0.107 0.000 1.047 238 V CA 1.082 63.384 62.300 0.004 0.000 1.035 238 V CB -0.442 31.363 31.823 -0.029 0.000 0.658 238 V HN 0.299 nan 8.190 nan 0.000 0.452 239 L N -0.212 120.856 121.223 -0.259 0.000 2.083 239 L HA -0.158 4.296 4.340 0.190 0.000 0.209 239 L C 2.569 179.252 176.870 -0.312 0.000 1.083 239 L CA 1.660 56.195 54.840 -0.507 0.000 0.752 239 L CB -0.564 40.894 42.059 -1.001 0.000 0.899 239 L HN 0.303 nan 8.230 nan 0.000 0.433 240 S N -1.806 113.786 115.700 -0.180 0.000 2.387 240 S HA -0.073 4.511 4.470 0.190 0.000 0.226 240 S C 1.438 175.750 174.600 -0.481 0.000 1.026 240 S CA 0.831 58.848 58.200 -0.305 0.000 0.972 240 S CB -0.078 62.795 63.200 -0.545 0.000 0.814 240 S HN 0.486 nan 8.310 nan 0.000 0.477 241 H N -0.764 118.321 119.070 0.025 0.000 3.535 241 H HA 0.288 4.958 4.556 0.190 0.000 0.260 241 H C 1.088 176.457 175.328 0.069 0.000 1.173 241 H CA 0.013 56.087 56.048 0.044 0.000 1.168 241 H CB -0.291 29.502 29.762 0.051 0.000 1.568 241 H HN 0.301 nan 8.280 nan 0.000 0.602 242 G N 1.706 110.602 108.800 0.160 0.000 2.554 242 G HA2 0.271 4.345 3.960 0.190 0.000 0.238 242 G HA3 0.271 4.345 3.960 0.190 0.000 0.238 242 G C 0.067 175.123 174.900 0.260 0.000 1.259 242 G CA -0.134 45.090 45.100 0.206 0.000 0.843 242 G HN 0.008 nan 8.290 nan 0.000 0.582 243 V N 2.769 122.810 119.914 0.212 0.000 2.481 243 V HA 0.181 4.416 4.120 0.190 0.000 0.286 243 V C 0.413 176.573 176.094 0.110 0.000 1.042 243 V CA -0.826 61.574 62.300 0.167 0.000 0.928 243 V CB 1.485 33.358 31.823 0.084 0.000 0.986 243 V HN 0.667 nan 8.190 nan 0.000 0.462 244 L N 5.589 126.834 121.223 0.036 0.000 2.477 244 L HA 0.269 4.723 4.340 0.190 0.000 0.272 244 L C 0.053 176.820 176.870 -0.172 0.000 1.157 244 L CA 0.832 55.500 54.840 -0.286 0.000 0.889 244 L CB -0.180 41.713 42.059 -0.278 0.000 1.158 244 L HN 0.696 nan 8.230 nan 0.000 0.473 245 K N 6.643 126.918 120.400 -0.208 0.000 2.507 245 K HA 0.575 5.009 4.320 0.190 0.000 0.252 245 K C -2.640 173.875 176.600 -0.143 0.000 0.943 245 K CA -1.867 54.340 56.287 -0.133 0.000 0.808 245 K CB 1.794 34.230 32.500 -0.107 0.000 1.142 245 K HN 0.316 nan 8.250 nan 0.000 0.426 246 P HA 0.144 nan 4.420 nan 0.000 0.272 246 P C -1.364 175.896 177.300 -0.067 0.000 1.223 246 P CA -0.265 62.791 63.100 -0.073 0.000 0.784 246 P CB 0.587 32.260 31.700 -0.046 0.000 0.923 247 N N -0.896 117.780 118.700 -0.040 0.000 2.972 247 N HA 0.286 5.141 4.740 0.190 0.000 0.262 247 N C 0.548 176.075 175.510 0.028 0.000 1.478 247 N CA -1.137 51.901 53.050 -0.021 0.000 0.841 247 N CB 0.715 39.163 38.487 -0.064 0.000 1.512 247 N HN 0.155 nan 8.380 nan 0.000 0.548 248 R N -1.555 118.978 120.500 0.056 0.000 2.241 248 R HA -0.072 4.382 4.340 0.190 0.000 0.224 248 R C 0.922 177.276 176.300 0.089 0.000 1.101 248 R CA 1.771 57.914 56.100 0.071 0.000 0.995 248 R CB -0.991 29.365 30.300 0.093 0.000 0.870 248 R HN 0.792 nan 8.270 nan 0.000 0.463 249 T N -2.949 111.670 114.554 0.109 0.000 2.951 249 T HA 0.135 4.599 4.350 0.190 0.000 0.268 249 T C 1.708 176.440 174.700 0.054 0.000 1.073 249 T CA 0.915 63.072 62.100 0.094 0.000 1.134 249 T CB 0.028 68.931 68.868 0.059 0.000 0.884 249 T HN 0.513 nan 8.240 nan 0.000 0.479 250 G N 0.558 109.386 108.800 0.047 0.000 2.225 250 G HA2 -0.230 3.844 3.960 0.190 0.000 0.254 250 G HA3 -0.230 3.844 3.960 0.190 0.000 0.254 250 G C 0.297 175.208 174.900 0.018 0.000 0.988 250 G CA 0.266 45.380 45.100 0.024 0.000 0.625 250 G HN 0.767 nan 8.290 nan 0.000 0.527 251 T N 2.680 117.253 114.554 0.033 0.000 2.728 251 T HA 0.507 4.972 4.350 0.190 0.000 0.296 251 T C -0.158 174.613 174.700 0.118 0.000 0.940 251 T CA -0.377 61.752 62.100 0.049 0.000 1.013 251 T CB 1.442 70.305 68.868 -0.009 0.000 0.912 251 T HN 0.233 nan 8.240 nan 0.000 0.484 252 D N 2.115 122.526 120.400 0.019 0.000 2.360 252 D HA 0.558 5.312 4.640 0.190 0.000 0.242 252 D C 0.024 176.246 176.300 -0.130 0.000 1.184 252 D CA -0.066 53.888 54.000 -0.078 0.000 0.930 252 D CB 0.879 41.593 40.800 -0.143 0.000 1.161 252 D HN 0.663 nan 8.370 nan 0.000 0.447 253 A N 0.730 123.372 122.820 -0.296 0.000 2.539 253 A HA 0.526 4.960 4.320 0.190 0.000 0.296 253 A C -1.575 175.773 177.584 -0.393 0.000 1.073 253 A CA -0.709 51.109 52.037 -0.365 0.000 0.700 253 A CB 0.810 19.448 19.000 -0.603 0.000 1.296 253 A HN 0.449 nan 8.150 nan 0.000 0.405 254 Y N 0.873 121.130 120.300 -0.071 0.000 2.316 254 Y HA 0.512 5.177 4.550 0.191 0.000 0.331 254 Y C 1.046 176.952 175.900 0.010 0.000 1.083 254 Y CA 0.751 58.834 58.100 -0.029 0.000 1.206 254 Y CB 1.619 40.057 38.460 -0.037 0.000 1.195 254 Y HN 0.623 nan 8.280 nan 0.000 0.497 255 S N 4.129 119.927 115.700 0.163 0.000 2.538 255 S HA 0.691 5.275 4.470 0.190 0.000 0.288 255 S C -1.232 173.481 174.600 0.188 0.000 1.108 255 S CA -0.792 57.508 58.200 0.167 0.000 0.971 255 S CB 1.149 64.413 63.200 0.107 0.000 1.041 255 S HN 0.701 nan 8.310 nan 0.000 0.483 256 K N 2.459 122.999 120.400 0.233 0.000 2.508 256 K HA 0.593 5.028 4.320 0.190 0.000 0.260 256 K C -2.010 174.758 176.600 0.281 0.000 0.949 256 K CA -0.743 55.691 56.287 0.245 0.000 0.834 256 K CB 1.478 34.148 32.500 0.283 0.000 1.365 256 K HN 0.545 nan 8.250 nan 0.000 0.437 257 F N 1.698 121.627 119.950 -0.035 0.000 2.458 257 F HA 0.582 5.224 4.527 0.191 0.000 0.336 257 F C 0.080 175.700 175.800 -0.301 0.000 1.114 257 F CA 0.119 58.064 58.000 -0.091 0.000 0.987 257 F CB 1.881 40.840 39.000 -0.068 0.000 1.130 257 F HN 0.638 nan 8.300 nan 0.000 0.458 258 G N 4.830 113.160 108.800 -0.783 0.000 3.081 258 G HA2 -0.145 3.929 3.960 0.190 0.000 0.603 258 G HA3 -0.145 3.929 3.960 0.190 0.000 0.603 258 G C -1.734 172.702 174.900 -0.773 0.000 1.106 258 G CA -0.668 43.938 45.100 -0.823 0.000 1.001 258 G HN 0.756 nan 8.290 nan 0.000 0.445 259 Y N -0.184 119.950 120.300 -0.277 0.000 2.609 259 Y HA 0.800 5.464 4.550 0.190 0.000 0.342 259 Y C 0.230 176.006 175.900 -0.206 0.000 1.058 259 Y CA -0.948 57.033 58.100 -0.199 0.000 1.055 259 Y CB 2.352 40.707 38.460 -0.174 0.000 1.292 259 Y HN 0.631 nan 8.280 nan 0.000 0.476 260 Q N 2.147 121.951 119.800 0.006 0.000 2.263 260 Q HA 0.632 5.086 4.340 0.190 0.000 0.266 260 Q C -1.872 174.070 176.000 -0.096 0.000 1.002 260 Q CA -0.537 55.220 55.803 -0.077 0.000 0.790 260 Q CB 1.604 30.284 28.738 -0.097 0.000 1.272 260 Q HN 0.775 nan 8.270 nan 0.000 0.435 261 M N 3.113 122.630 119.600 -0.139 0.000 2.644 261 M HA 0.658 5.252 4.480 0.190 0.000 0.316 261 M C -0.624 175.451 176.300 -0.373 0.000 1.200 261 M CA -0.816 54.341 55.300 -0.238 0.000 0.944 261 M CB 2.251 34.763 32.600 -0.148 0.000 1.691 261 M HN 0.596 nan 8.290 nan 0.000 0.471 262 R N 0.805 120.938 120.500 -0.611 0.000 2.698 262 R HA 0.781 5.235 4.340 0.190 0.000 0.275 262 R C -2.171 173.645 176.300 -0.807 0.000 1.001 262 R CA -0.668 55.116 56.100 -0.526 0.000 0.896 262 R CB 1.517 31.665 30.300 -0.254 0.000 1.218 262 R HN 0.538 nan 8.270 nan 0.000 0.462 263 F N 0.677 120.650 119.950 0.038 0.000 2.557 263 F HA 0.228 4.869 4.527 0.190 0.000 0.316 263 F C -0.344 175.499 175.800 0.072 0.000 1.141 263 F CA -0.964 57.081 58.000 0.075 0.000 0.922 263 F CB 2.098 41.151 39.000 0.089 0.000 1.194 263 F HN 0.525 nan 8.300 nan 0.000 0.443 264 D N 4.155 124.665 120.400 0.183 0.000 2.352 264 D HA 0.172 4.927 4.640 0.190 0.000 0.245 264 D C 0.783 177.165 176.300 0.137 0.000 1.224 264 D CA 0.204 54.284 54.000 0.132 0.000 0.879 264 D CB 0.873 41.718 40.800 0.075 0.000 1.057 264 D HN 0.608 nan 8.370 nan 0.000 0.491 265 L N 2.783 124.095 121.223 0.148 0.000 2.552 265 L HA -0.081 4.373 4.340 0.190 0.000 0.227 265 L C 2.251 179.179 176.870 0.097 0.000 1.146 265 L CA 0.398 55.312 54.840 0.123 0.000 0.858 265 L CB -0.304 41.835 42.059 0.133 0.000 0.969 265 L HN 0.347 nan 8.230 nan 0.000 0.451 266 S N -0.566 115.193 115.700 0.097 0.000 2.461 266 S HA -0.059 4.525 4.470 0.190 0.000 0.228 266 S C 2.016 176.670 174.600 0.091 0.000 1.005 266 S CA 0.223 58.477 58.200 0.090 0.000 0.942 266 S CB 0.001 63.260 63.200 0.099 0.000 0.776 266 S HN 0.410 nan 8.310 nan 0.000 0.514 267 R N 1.062 121.610 120.500 0.079 0.000 2.128 267 R HA 0.247 4.701 4.340 0.190 0.000 0.211 267 R C 0.501 176.807 176.300 0.010 0.000 1.067 267 R CA 0.978 57.108 56.100 0.051 0.000 1.010 267 R CB 0.258 30.544 30.300 -0.023 0.000 0.922 267 R HN 0.609 nan 8.270 nan 0.000 0.457 268 S N -1.436 114.284 115.700 0.033 0.000 2.636 268 S HA 0.327 4.911 4.470 0.190 0.000 0.268 268 S C -1.583 173.044 174.600 0.044 0.000 1.159 268 S CA -1.023 57.207 58.200 0.050 0.000 0.815 268 S CB 1.179 64.427 63.200 0.081 0.000 1.130 268 S HN 0.071 nan 8.310 nan 0.000 0.471 269 F N 3.118 122.956 119.950 -0.187 0.000 2.426 269 F HA 0.672 5.313 4.527 0.190 0.000 0.348 269 F C -2.476 172.901 175.800 -0.706 0.000 1.124 269 F CA -2.394 55.403 58.000 -0.339 0.000 1.008 269 F CB 2.228 41.062 39.000 -0.276 0.000 1.139 269 F HN 0.379 nan 8.300 nan 0.000 0.452 270 P HA 0.102 nan 4.420 nan 0.000 0.220 270 P C -0.702 175.620 177.300 -1.629 0.000 1.806 270 P CA -0.065 61.729 63.100 -2.176 0.000 0.976 270 P CB 0.293 31.023 31.700 -1.618 0.000 1.952 271 L N 2.503 122.994 121.223 -1.220 0.000 2.278 271 L HA 0.194 4.648 4.340 0.190 0.000 0.287 271 L C 0.246 177.038 176.870 -0.130 0.000 1.072 271 L CA -0.543 53.916 54.840 -0.635 0.000 0.819 271 L CB 0.111 41.850 42.059 -0.533 0.000 1.176 271 L HN 0.090 nan 8.230 nan 0.000 0.435 272 L N 4.333 125.523 121.223 -0.055 0.000 2.514 272 L HA 0.056 4.511 4.340 0.190 0.000 0.280 272 L C 1.421 178.495 176.870 0.340 0.000 1.223 272 L CA 0.552 55.504 54.840 0.188 0.000 0.864 272 L CB 0.310 42.354 42.059 -0.026 0.000 1.118 272 L HN 0.832 nan 8.230 nan 0.000 0.494 273 T N -4.494 110.242 114.554 0.304 0.000 2.990 273 T HA -0.046 4.418 4.350 0.190 0.000 0.250 273 T C 1.404 176.249 174.700 0.240 0.000 1.041 273 T CA 0.407 62.670 62.100 0.273 0.000 1.010 273 T CB -0.074 68.947 68.868 0.255 0.000 1.003 273 T HN 0.740 nan 8.240 nan 0.000 0.499 274 T N 0.306 114.925 114.554 0.110 0.000 3.148 274 T HA 0.213 4.677 4.350 0.190 0.000 0.253 274 T C 0.483 175.211 174.700 0.047 0.000 1.134 274 T CA -0.149 61.952 62.100 0.002 0.000 1.051 274 T CB -0.489 68.295 68.868 -0.139 0.000 0.959 274 T HN 0.795 nan 8.240 nan 0.000 0.525 275 K N -0.156 120.311 120.400 0.112 0.000 2.533 275 K HA 0.472 4.906 4.320 0.190 0.000 0.272 275 K C -1.333 175.355 176.600 0.146 0.000 0.985 275 K CA -1.248 55.107 56.287 0.113 0.000 0.876 275 K CB 1.705 34.251 32.500 0.077 0.000 1.452 275 K HN -0.117 nan 8.250 nan 0.000 0.439 276 K N 2.141 122.614 120.400 0.123 0.000 2.363 276 K HA 0.131 4.565 4.320 0.190 0.000 0.289 276 K C -0.793 175.915 176.600 0.180 0.000 1.063 276 K CA -0.466 55.921 56.287 0.167 0.000 0.967 276 K CB 0.616 33.174 32.500 0.096 0.000 0.987 276 K HN 0.442 nan 8.250 nan 0.000 0.473 277 V N 3.496 123.547 119.914 0.229 0.000 2.567 277 V HA 0.223 4.457 4.120 0.190 0.000 0.289 277 V C 0.436 176.541 176.094 0.018 0.000 1.049 277 V CA -0.742 61.615 62.300 0.095 0.000 0.969 277 V CB 1.347 33.164 31.823 -0.010 0.000 0.995 277 V HN 0.878 nan 8.190 nan 0.000 0.471 278 A N 4.401 127.234 122.820 0.022 0.000 3.026 278 A HA 0.259 4.693 4.320 0.190 0.000 0.272 278 A C 1.167 178.601 177.584 -0.250 0.000 1.782 278 A CA -0.209 51.809 52.037 -0.032 0.000 1.451 278 A CB -0.607 18.464 19.000 0.118 0.000 1.081 278 A HN 0.900 nan 8.150 nan 0.000 0.611 279 L N 1.952 123.022 121.223 -0.255 0.000 2.043 279 L HA -0.212 4.242 4.340 0.190 0.000 0.212 279 L C 2.379 179.086 176.870 -0.272 0.000 1.075 279 L CA 2.391 57.040 54.840 -0.317 0.000 0.752 279 L CB -0.409 41.483 42.059 -0.279 0.000 0.891 279 L HN 0.720 nan 8.230 nan 0.000 0.432 280 R N -1.107 119.285 120.500 -0.181 0.000 2.091 280 R HA -0.168 4.286 4.340 0.190 0.000 0.238 280 R C 2.256 178.466 176.300 -0.149 0.000 1.136 280 R CA 1.785 57.800 56.100 -0.142 0.000 0.959 280 R CB -0.269 29.977 30.300 -0.090 0.000 0.856 280 R HN 0.477 nan 8.270 nan 0.000 0.437 281 S N 0.555 116.171 115.700 -0.140 0.000 2.368 281 S HA -0.105 4.480 4.470 0.190 0.000 0.225 281 S C 1.879 176.379 174.600 -0.167 0.000 1.030 281 S CA 1.279 59.432 58.200 -0.077 0.000 0.999 281 S CB -0.162 63.111 63.200 0.121 0.000 0.844 281 S HN 0.283 nan 8.310 nan 0.000 0.459 282 I N 1.365 121.658 120.570 -0.462 0.000 2.127 282 I HA -0.222 4.062 4.170 0.190 0.000 0.241 282 I C 2.064 178.006 176.117 -0.291 0.000 1.075 282 I CA 1.345 62.333 61.300 -0.521 0.000 1.334 282 I CB -0.418 37.155 38.000 -0.712 0.000 1.040 282 I HN 0.251 nan 8.210 nan 0.000 0.405 283 I N 0.220 120.636 120.570 -0.257 0.000 2.179 283 I HA -0.260 4.024 4.170 0.190 0.000 0.242 283 I C 2.574 178.600 176.117 -0.151 0.000 1.088 283 I CA 1.288 62.471 61.300 -0.195 0.000 1.357 283 I CB -0.465 37.428 38.000 -0.180 0.000 1.051 283 I HN 0.248 nan 8.210 nan 0.000 0.409 284 E N 0.557 120.673 120.200 -0.140 0.000 2.110 284 E HA -0.266 4.199 4.350 0.190 0.000 0.193 284 E C 1.979 178.498 176.600 -0.134 0.000 0.988 284 E CA 1.091 57.423 56.400 -0.113 0.000 0.804 284 E CB -0.272 29.358 29.700 -0.117 0.000 0.745 284 E HN 0.549 nan 8.360 nan 0.000 0.458 285 E N 0.647 120.734 120.200 -0.190 0.000 2.058 285 E HA -0.201 4.263 4.350 0.190 0.000 0.194 285 E C 2.214 178.502 176.600 -0.520 0.000 0.997 285 E CA 0.806 57.024 56.400 -0.302 0.000 0.801 285 E CB -0.039 29.534 29.700 -0.212 0.000 0.746 285 E HN 0.085 nan 8.360 nan 0.000 0.450 286 L N 0.900 121.913 121.223 -0.350 0.000 2.056 286 L HA -0.127 4.327 4.340 0.190 0.000 0.207 286 L C 2.181 179.027 176.870 -0.040 0.000 1.078 286 L CA 1.434 56.151 54.840 -0.206 0.000 0.749 286 L CB -0.336 41.658 42.059 -0.108 0.000 0.901 286 L HN 0.208 nan 8.230 nan 0.000 0.433 287 L N -1.980 119.231 121.223 -0.021 0.000 2.131 287 L HA -0.230 4.225 4.340 0.190 0.000 0.210 287 L C 2.355 179.296 176.870 0.118 0.000 1.092 287 L CA 1.531 56.409 54.840 0.063 0.000 0.759 287 L CB -0.727 41.362 42.059 0.050 0.000 0.903 287 L HN 0.530 nan 8.230 nan 0.000 0.435 288 W N 0.532 121.741 121.300 -0.151 0.000 2.379 288 W HA -0.183 4.591 4.660 0.190 0.000 0.307 288 W C 2.253 178.740 176.519 -0.054 0.000 1.200 288 W CA 1.066 58.331 57.345 -0.134 0.000 1.297 288 W CB -0.276 29.044 29.460 -0.233 0.000 1.140 288 W HN -0.033 nan 8.180 nan 0.000 0.507 289 F N 0.788 120.657 119.950 -0.136 0.000 2.091 289 F HA -0.227 4.414 4.527 0.190 0.000 0.299 289 F C 2.314 177.958 175.800 -0.260 0.000 1.103 289 F CA 1.503 59.203 58.000 -0.500 0.000 1.228 289 F CB -1.602 36.901 39.000 -0.828 0.000 0.984 289 F HN -0.124 nan 8.300 nan 0.000 0.477 290 I N 0.452 121.148 120.570 0.210 0.000 2.286 290 I HA -0.296 3.988 4.170 0.190 0.000 0.248 290 I C 2.361 178.577 176.117 0.166 0.000 1.115 290 I CA 1.574 63.049 61.300 0.292 0.000 1.392 290 I CB -0.552 37.614 38.000 0.276 0.000 1.065 290 I HN 0.147 nan 8.210 nan 0.000 0.418 291 K N 1.351 121.809 120.400 0.097 0.000 2.504 291 K HA 0.062 4.496 4.320 0.190 0.000 0.195 291 K C 1.314 177.939 176.600 0.042 0.000 1.036 291 K CA 0.955 57.286 56.287 0.074 0.000 0.984 291 K CB -0.068 32.480 32.500 0.080 0.000 0.788 291 K HN 0.336 nan 8.250 nan 0.000 0.488 292 G N 0.958 109.746 108.800 -0.021 0.000 2.143 292 G HA2 -0.298 3.776 3.960 0.190 0.000 0.249 292 G HA3 -0.298 3.776 3.960 0.190 0.000 0.249 292 G C -0.019 174.830 174.900 -0.085 0.000 0.981 292 G CA 0.358 45.441 45.100 -0.028 0.000 0.665 292 G HN 0.481 nan 8.290 nan 0.000 0.528 293 S N -0.231 115.279 115.700 -0.317 0.000 2.584 293 S HA 0.611 5.196 4.470 0.190 0.000 0.273 293 S C 1.441 175.597 174.600 -0.740 0.000 1.311 293 S CA 1.055 59.014 58.200 -0.402 0.000 1.034 293 S CB 0.999 63.992 63.200 -0.346 0.000 0.939 293 S HN 1.188 nan 8.310 nan 0.000 0.513 294 T N 0.751 115.127 114.554 -0.296 0.000 3.145 294 T HA 0.260 4.725 4.350 0.190 0.000 0.281 294 T C 0.037 174.798 174.700 0.101 0.000 1.003 294 T CA -0.540 61.419 62.100 -0.235 0.000 0.901 294 T CB -0.315 68.478 68.868 -0.125 0.000 1.112 294 T HN 0.452 nan 8.240 nan 0.000 0.535 295 N N 1.716 120.555 118.700 0.233 0.000 2.439 295 N HA 0.331 5.186 4.740 0.190 0.000 0.243 295 N C 1.460 177.206 175.510 0.393 0.000 1.088 295 N CA -0.040 53.166 53.050 0.260 0.000 0.940 295 N CB 1.070 39.656 38.487 0.165 0.000 1.180 295 N HN 0.358 nan 8.380 nan 0.000 0.505 296 G N 3.246 112.195 108.800 0.250 0.000 2.470 296 G HA2 -0.243 3.831 3.960 0.190 0.000 0.220 296 G HA3 -0.243 3.831 3.960 0.190 0.000 0.220 296 G C 1.303 176.125 174.900 -0.130 0.000 1.121 296 G CA 0.218 45.330 45.100 0.021 0.000 0.766 296 G HN 0.579 nan 8.290 nan 0.000 0.553 297 N N 1.425 120.111 118.700 -0.024 0.000 2.289 297 N HA -0.097 4.757 4.740 0.190 0.000 0.184 297 N C 1.494 176.963 175.510 -0.069 0.000 1.016 297 N CA 1.248 54.257 53.050 -0.068 0.000 0.872 297 N CB -0.217 38.293 38.487 0.038 0.000 0.973 297 N HN 0.241 nan 8.380 nan 0.000 0.433 298 D N 0.948 121.339 120.400 -0.014 0.000 2.149 298 D HA -0.098 4.656 4.640 0.190 0.000 0.198 298 D C 2.137 178.336 176.300 -0.170 0.000 0.990 298 D CA 0.610 54.602 54.000 -0.014 0.000 0.839 298 D CB -0.198 40.708 40.800 0.177 0.000 0.948 298 D HN 0.292 nan 8.370 nan 0.000 0.460 299 L N -0.148 120.854 121.223 -0.368 0.000 2.102 299 L HA -0.001 4.454 4.340 0.190 0.000 0.202 299 L C 2.499 179.223 176.870 -0.244 0.000 1.076 299 L CA 0.322 54.918 54.840 -0.407 0.000 0.761 299 L CB -0.268 41.402 42.059 -0.648 0.000 0.921 299 L HN 0.001 nan 8.230 nan 0.000 0.444 300 L N 0.073 121.155 121.223 -0.235 0.000 2.079 300 L HA -0.218 4.236 4.340 0.190 0.000 0.210 300 L C 2.792 179.590 176.870 -0.120 0.000 1.081 300 L CA 1.216 55.948 54.840 -0.181 0.000 0.752 300 L CB -0.759 41.159 42.059 -0.235 0.000 0.896 300 L HN 0.256 nan 8.230 nan 0.000 0.433 301 A N -0.178 122.581 122.820 -0.102 0.000 2.070 301 A HA -0.162 4.272 4.320 0.190 0.000 0.220 301 A C 1.976 179.526 177.584 -0.058 0.000 1.159 301 A CA 1.326 53.326 52.037 -0.061 0.000 0.656 301 A CB -0.257 18.722 19.000 -0.036 0.000 0.800 301 A HN 0.376 nan 8.150 nan 0.000 0.453 302 K N 0.006 120.358 120.400 -0.079 0.000 2.437 302 K HA 0.109 4.543 4.320 0.190 0.000 0.205 302 K C -0.382 176.175 176.600 -0.070 0.000 1.026 302 K CA -0.057 56.188 56.287 -0.070 0.000 1.153 302 K CB 0.172 32.623 32.500 -0.080 0.000 0.863 302 K HN 0.453 nan 8.250 nan 0.000 0.502 303 N N 0.367 119.024 118.700 -0.072 0.000 2.735 303 N HA -0.151 4.703 4.740 0.190 0.000 0.248 303 N C -0.931 174.540 175.510 -0.065 0.000 1.083 303 N CA 0.648 53.660 53.050 -0.062 0.000 0.703 303 N CB -1.561 36.900 38.487 -0.043 0.000 1.005 303 N HN -0.029 nan 8.380 nan 0.000 0.550 304 V N 0.946 120.805 119.914 -0.091 0.000 2.357 304 V HA 0.277 4.511 4.120 0.190 0.000 0.284 304 V C 1.276 177.310 176.094 -0.100 0.000 1.018 304 V CA -0.439 61.810 62.300 -0.085 0.000 0.841 304 V CB 1.813 33.571 31.823 -0.109 0.000 0.991 304 V HN 0.164 nan 8.190 nan 0.000 0.437 305 R N 3.715 124.170 120.500 -0.074 0.000 2.509 305 R HA 0.271 4.725 4.340 0.190 0.000 0.300 305 R C 1.674 177.920 176.300 -0.091 0.000 0.985 305 R CA -0.006 56.045 56.100 -0.081 0.000 1.092 305 R CB 0.310 30.569 30.300 -0.067 0.000 1.237 305 R HN 0.871 nan 8.270 nan 0.000 0.546 306 I N -2.808 117.699 120.570 -0.105 0.000 2.614 306 I HA -0.076 4.209 4.170 0.190 0.000 0.258 306 I C 0.861 176.789 176.117 -0.316 0.000 1.189 306 I CA 1.308 62.472 61.300 -0.226 0.000 1.462 306 I CB -0.104 37.730 38.000 -0.276 0.000 1.092 306 I HN 0.111 nan 8.210 nan 0.000 0.442 307 W N 1.746 122.953 121.300 -0.155 0.000 3.220 307 W HA 0.215 4.989 4.660 0.190 0.000 0.328 307 W C 2.323 178.789 176.519 -0.089 0.000 1.205 307 W CA -0.127 57.151 57.345 -0.112 0.000 1.773 307 W CB 0.171 29.550 29.460 -0.136 0.000 1.086 307 W HN 0.187 nan 8.180 nan 0.000 0.622 308 E N 1.078 121.317 120.200 0.066 0.000 2.049 308 E HA -0.249 4.215 4.350 0.190 0.000 0.198 308 E C 1.861 178.532 176.600 0.118 0.000 1.007 308 E CA 1.758 58.211 56.400 0.088 0.000 0.809 308 E CB -0.390 29.317 29.700 0.011 0.000 0.749 308 E HN 0.257 nan 8.360 nan 0.000 0.450 309 L N 0.506 121.716 121.223 -0.022 0.000 2.131 309 L HA -0.174 4.281 4.340 0.190 0.000 0.210 309 L C 1.990 178.695 176.870 -0.275 0.000 1.092 309 L CA 1.309 56.091 54.840 -0.096 0.000 0.759 309 L CB -0.436 41.541 42.059 -0.135 0.000 0.903 309 L HN 0.216 nan 8.230 nan 0.000 0.435 310 N N -0.535 117.959 118.700 -0.344 0.000 2.512 310 N HA -0.067 4.787 4.740 0.190 0.000 0.183 310 N C 1.571 176.986 175.510 -0.160 0.000 1.073 310 N CA 0.603 53.268 53.050 -0.643 0.000 0.911 310 N CB 0.047 38.397 38.487 -0.229 0.000 0.964 310 N HN 0.317 nan 8.380 nan 0.000 0.447 311 G N -0.064 108.776 108.800 0.066 0.000 3.159 311 G HA2 0.106 4.180 3.960 0.190 0.000 0.232 311 G HA3 0.106 4.180 3.960 0.190 0.000 0.232 311 G C 0.433 175.252 174.900 -0.134 0.000 1.116 311 G CA -0.358 44.807 45.100 0.108 0.000 0.767 311 G HN 0.080 nan 8.290 nan 0.000 0.547 312 R N -0.172 120.307 120.500 -0.035 0.000 2.582 312 R HA 0.312 4.766 4.340 0.190 0.000 0.271 312 R C 1.535 177.858 176.300 0.037 0.000 1.078 312 R CA -0.687 55.378 56.100 -0.058 0.000 1.127 312 R CB 0.836 31.161 30.300 0.043 0.000 1.038 312 R HN 0.029 nan 8.270 nan 0.000 0.500 313 R N 2.230 122.731 120.500 0.001 0.000 2.112 313 R HA -0.265 4.190 4.340 0.190 0.000 0.242 313 R C 2.027 178.373 176.300 0.077 0.000 1.137 313 R CA 2.887 59.009 56.100 0.037 0.000 0.944 313 R CB -1.080 29.233 30.300 0.020 0.000 0.857 313 R HN 0.930 nan 8.270 nan 0.000 0.435 314 D N -1.020 119.430 120.400 0.083 0.000 2.133 314 D HA -0.228 4.526 4.640 0.190 0.000 0.195 314 D C 1.846 178.215 176.300 0.116 0.000 0.997 314 D CA 1.535 55.586 54.000 0.085 0.000 0.840 314 D CB -0.720 40.132 40.800 0.085 0.000 0.947 314 D HN 0.369 nan 8.370 nan 0.000 0.452 315 F N 0.529 120.498 119.950 0.032 0.000 2.113 315 F HA 0.042 4.683 4.527 0.191 0.000 0.297 315 F C 2.356 178.205 175.800 0.081 0.000 1.103 315 F CA 1.224 59.255 58.000 0.052 0.000 1.248 315 F CB -0.125 38.907 39.000 0.054 0.000 0.999 315 F HN 0.121 nan 8.300 nan 0.000 0.475 316 L N -0.197 121.164 121.223 0.231 0.000 2.017 316 L HA -0.226 4.228 4.340 0.190 0.000 0.208 316 L C 2.187 179.132 176.870 0.125 0.000 1.073 316 L CA 1.445 56.406 54.840 0.202 0.000 0.745 316 L CB -0.936 41.242 42.059 0.197 0.000 0.894 316 L HN 0.074 nan 8.230 nan 0.000 0.432 317 D N 0.645 121.085 120.400 0.066 0.000 2.104 317 D HA -0.217 4.537 4.640 0.190 0.000 0.194 317 D C 2.080 178.357 176.300 -0.037 0.000 0.994 317 D CA 1.679 55.688 54.000 0.016 0.000 0.830 317 D CB -0.205 40.603 40.800 0.013 0.000 0.959 317 D HN 0.434 nan 8.370 nan 0.000 0.452 318 K N 0.302 120.661 120.400 -0.068 0.000 2.283 318 K HA -0.019 4.415 4.320 0.190 0.000 0.202 318 K C 1.112 177.624 176.600 -0.146 0.000 1.048 318 K CA 0.938 57.161 56.287 -0.106 0.000 0.948 318 K CB 0.013 32.447 32.500 -0.110 0.000 0.742 318 K HN -0.014 nan 8.250 nan 0.000 0.458 319 N N 0.597 119.201 118.700 -0.160 0.000 2.322 319 N HA 0.031 4.885 4.740 0.190 0.000 0.194 319 N C 0.410 175.834 175.510 -0.145 0.000 1.126 319 N CA 0.848 53.840 53.050 -0.096 0.000 0.845 319 N CB 1.063 39.523 38.487 -0.044 0.000 0.976 319 N HN 0.576 nan 8.380 nan 0.000 0.475 320 G N 0.929 109.618 108.800 -0.184 0.000 2.159 320 G HA2 -0.268 3.806 3.960 0.190 0.000 0.256 320 G HA3 -0.268 3.806 3.960 0.190 0.000 0.256 320 G C -0.053 174.571 174.900 -0.460 0.000 0.977 320 G CA -0.359 44.545 45.100 -0.326 0.000 0.652 320 G HN 0.314 nan 8.290 nan 0.000 0.531 321 F N 2.427 122.354 119.950 -0.038 0.000 2.660 321 F HA 0.326 4.968 4.527 0.190 0.000 0.342 321 F C 2.108 177.906 175.800 -0.003 0.000 1.195 321 F CA 0.474 58.466 58.000 -0.014 0.000 1.300 321 F CB 0.139 39.139 39.000 0.000 0.000 1.616 321 F HN 0.154 nan 8.300 nan 0.000 0.592 322 T N -4.275 110.309 114.554 0.049 0.000 2.995 322 T HA -0.132 4.332 4.350 0.190 0.000 0.269 322 T C 1.253 175.987 174.700 0.058 0.000 1.091 322 T CA 1.080 63.204 62.100 0.041 0.000 1.128 322 T CB -0.030 68.835 68.868 -0.004 0.000 0.891 322 T HN 0.202 nan 8.240 nan 0.000 0.492 323 D N 0.803 121.248 120.400 0.074 0.000 2.339 323 D HA 0.129 4.884 4.640 0.190 0.000 0.217 323 D C 0.815 177.174 176.300 0.099 0.000 1.050 323 D CA 0.079 54.122 54.000 0.073 0.000 0.856 323 D CB 0.116 40.951 40.800 0.059 0.000 0.922 323 D HN 0.432 nan 8.370 nan 0.000 0.518 324 R N 1.640 122.222 120.500 0.137 0.000 2.308 324 R HA 0.116 4.570 4.340 0.190 0.000 0.305 324 R C 0.224 176.578 176.300 0.090 0.000 1.053 324 R CA -0.367 55.810 56.100 0.128 0.000 0.957 324 R CB 0.948 31.344 30.300 0.161 0.000 1.022 324 R HN -0.084 nan 8.270 nan 0.000 0.461 325 E N 2.775 123.024 120.200 0.081 0.000 2.413 325 E HA -0.075 4.390 4.350 0.190 0.000 0.263 325 E C -0.671 175.955 176.600 0.043 0.000 1.015 325 E CA -0.014 56.431 56.400 0.075 0.000 0.916 325 E CB 0.675 30.445 29.700 0.116 0.000 0.947 325 E HN 0.502 nan 8.360 nan 0.000 0.440 326 E N 2.316 122.519 120.200 0.005 0.000 2.502 326 E HA -0.138 4.327 4.350 0.190 0.000 0.261 326 E C -0.329 176.219 176.600 -0.086 0.000 0.974 326 E CA 0.468 56.786 56.400 -0.137 0.000 0.936 326 E CB 0.186 29.759 29.700 -0.212 0.000 0.926 326 E HN 0.594 nan 8.360 nan 0.000 0.459 327 H N 0.182 119.298 119.070 0.077 0.000 3.211 327 H HA -0.188 4.482 4.556 0.190 0.000 0.240 327 H C -0.215 175.148 175.328 0.058 0.000 1.148 327 H CA 1.041 57.130 56.048 0.069 0.000 1.160 327 H CB -1.273 28.524 29.762 0.057 0.000 1.232 327 H HN 0.481 nan 8.280 nan 0.000 0.321 328 D N 1.162 121.621 120.400 0.098 0.000 2.393 328 D HA 0.174 4.928 4.640 0.190 0.000 0.232 328 D C 1.197 177.509 176.300 0.019 0.000 1.192 328 D CA -0.327 53.708 54.000 0.058 0.000 0.882 328 D CB 0.202 41.026 40.800 0.040 0.000 1.038 328 D HN 0.342 nan 8.370 nan 0.000 0.499 329 L N 3.227 124.453 121.223 0.005 0.000 2.627 329 L HA 0.221 4.675 4.340 0.190 0.000 0.233 329 L C 1.561 178.276 176.870 -0.258 0.000 1.144 329 L CA 0.165 54.968 54.840 -0.062 0.000 0.892 329 L CB -0.682 41.355 42.059 -0.037 0.000 1.039 329 L HN 0.625 nan 8.230 nan 0.000 0.442 330 G N 1.370 109.949 108.800 -0.369 0.000 2.698 330 G HA2 -0.236 3.838 3.960 0.190 0.000 0.233 330 G HA3 -0.236 3.838 3.960 0.190 0.000 0.233 330 G C -2.468 171.728 174.900 -1.174 0.000 1.352 330 G CA -0.482 44.123 45.100 -0.825 0.000 0.879 330 G HN 0.110 nan 8.290 nan 0.000 0.567 331 P HA 0.301 nan 4.420 nan 0.000 0.225 331 P C 0.826 177.800 177.300 -0.543 0.000 1.813 331 P CA -0.044 62.343 63.100 -1.188 0.000 1.013 331 P CB -0.860 30.127 31.700 -1.189 0.000 1.961 332 I N -2.310 117.967 120.570 -0.489 0.000 4.248 332 I HA 0.214 4.498 4.170 0.190 0.000 0.223 332 I C 1.654 177.510 176.117 -0.435 0.000 1.538 332 I CA -0.859 60.147 61.300 -0.489 0.000 0.932 332 I CB -0.545 37.163 38.000 -0.486 0.000 1.749 332 I HN -0.129 nan 8.210 nan 0.000 0.762 333 Y N 1.208 121.260 120.300 -0.413 0.000 2.069 333 Y HA -0.181 4.483 4.550 0.191 0.000 0.278 333 Y C 2.735 178.152 175.900 -0.804 0.000 1.175 333 Y CA 2.144 59.808 58.100 -0.727 0.000 1.134 333 Y CB -1.579 36.038 38.460 -1.405 0.000 0.965 333 Y HN 0.696 nan 8.280 nan 0.000 0.498 334 G N -0.640 107.846 108.800 -0.524 0.000 2.476 334 G HA2 -0.334 3.740 3.960 0.190 0.000 0.218 334 G HA3 -0.334 3.740 3.960 0.190 0.000 0.218 334 G C 1.620 176.451 174.900 -0.115 0.000 1.164 334 G CA 1.101 45.977 45.100 -0.374 0.000 0.768 334 G HN 0.430 nan 8.290 nan 0.000 0.560 335 F N 1.112 120.935 119.950 -0.211 0.000 2.134 335 F HA -0.054 4.587 4.527 0.190 0.000 0.299 335 F C 2.914 178.699 175.800 -0.025 0.000 1.097 335 F CA 1.801 59.748 58.000 -0.088 0.000 1.264 335 F CB 0.043 38.925 39.000 -0.196 0.000 1.001 335 F HN 0.076 nan 8.300 nan 0.000 0.479 336 Q N -0.775 119.064 119.800 0.065 0.000 2.123 336 Q HA -0.177 4.277 4.340 0.190 0.000 0.199 336 Q C 2.074 178.233 176.000 0.264 0.000 0.966 336 Q CA 1.326 57.219 55.803 0.150 0.000 0.845 336 Q CB -0.924 27.961 28.738 0.244 0.000 0.907 336 Q HN 0.522 nan 8.270 nan 0.000 0.439 337 W N 1.179 122.464 121.300 -0.025 0.000 2.388 337 W HA -0.068 4.706 4.660 0.190 0.000 0.294 337 W C 1.891 178.335 176.519 -0.126 0.000 1.212 337 W CA 0.695 58.024 57.345 -0.027 0.000 1.271 337 W CB -0.088 29.393 29.460 0.035 0.000 1.126 337 W HN 0.128 nan 8.180 nan 0.000 0.535 338 R N -1.737 118.736 120.500 -0.044 0.000 2.307 338 R HA 0.103 4.557 4.340 0.190 0.000 0.200 338 R C 0.331 176.202 176.300 -0.715 0.000 0.893 338 R CA 0.692 56.550 56.100 -0.403 0.000 1.042 338 R CB -0.439 29.505 30.300 -0.593 0.000 1.059 338 R HN 0.262 nan 8.270 nan 0.000 0.530 339 H N -1.132 117.764 119.070 -0.290 0.000 2.904 339 H HA 0.154 4.825 4.556 0.190 0.000 0.242 339 H C -0.649 174.360 175.328 -0.532 0.000 1.193 339 H CA -0.948 54.792 56.048 -0.515 0.000 0.946 339 H CB -0.375 28.794 29.762 -0.988 0.000 2.135 339 H HN -0.043 nan 8.280 nan 0.000 0.652 340 F N 2.144 121.927 119.950 -0.279 0.000 2.612 340 F HA 0.215 4.856 4.527 0.190 0.000 0.389 340 F C 1.513 177.263 175.800 -0.085 0.000 1.055 340 F CA 2.176 60.084 58.000 -0.153 0.000 1.232 340 F CB 0.471 39.425 39.000 -0.077 0.000 1.044 340 F HN 0.529 nan 8.300 nan 0.000 0.560 341 G N 3.381 111.984 108.800 -0.328 0.000 2.195 341 G HA2 -0.190 3.884 3.960 0.190 0.000 0.246 341 G HA3 -0.190 3.884 3.960 0.190 0.000 0.246 341 G C 0.269 175.170 174.900 0.001 0.000 0.984 341 G CA -0.060 44.971 45.100 -0.114 0.000 0.633 341 G HN 1.288 nan 8.290 nan 0.000 0.525 342 A N 0.123 122.946 122.820 0.005 0.000 2.366 342 A HA 0.578 5.012 4.320 0.190 0.000 0.249 342 A C 0.537 178.277 177.584 0.260 0.000 1.084 342 A CA 0.626 52.735 52.037 0.120 0.000 0.794 342 A CB 0.312 19.349 19.000 0.061 0.000 1.034 342 A HN 0.608 nan 8.150 nan 0.000 0.491 343 E N 0.429 120.766 120.200 0.228 0.000 2.180 343 E HA 0.175 4.639 4.350 0.190 0.000 0.283 343 E C -1.304 175.434 176.600 0.230 0.000 1.061 343 E CA -0.181 56.331 56.400 0.187 0.000 0.861 343 E CB 0.277 30.050 29.700 0.122 0.000 1.056 343 E HN 0.540 nan 8.360 nan 0.000 0.407 344 Y N 4.995 125.250 120.300 -0.075 0.000 2.442 344 Y HA 0.073 4.737 4.550 0.190 0.000 0.330 344 Y C 0.127 175.992 175.900 -0.059 0.000 1.129 344 Y CA 0.344 58.239 58.100 -0.343 0.000 1.365 344 Y CB 0.535 38.552 38.460 -0.738 0.000 1.233 344 Y HN 0.602 nan 8.280 nan 0.000 0.529 345 L N 2.894 123.799 121.223 -0.531 0.000 2.924 345 L HA 0.286 4.741 4.340 0.190 0.000 0.172 345 L C -0.331 176.234 176.870 -0.508 0.000 1.292 345 L CA 0.113 54.755 54.840 -0.331 0.000 0.870 345 L CB 0.082 42.024 42.059 -0.194 0.000 1.305 345 L HN 0.681 nan 8.230 nan 0.000 0.535 346 D N -1.737 118.296 120.400 -0.611 0.000 2.759 346 D HA 0.132 4.887 4.640 0.190 0.000 0.321 346 D C 0.313 176.395 176.300 -0.364 0.000 1.267 346 D CA -0.619 53.132 54.000 -0.414 0.000 0.933 346 D CB 0.338 41.073 40.800 -0.108 0.000 1.431 346 D HN 0.212 nan 8.370 nan 0.000 0.504 347 M N -0.879 118.607 119.600 -0.190 0.000 2.630 347 M HA 0.101 4.695 4.480 0.190 0.000 0.254 347 M C 0.136 176.322 176.300 -0.189 0.000 1.092 347 M CA 0.947 56.172 55.300 -0.124 0.000 1.087 347 M CB -0.369 32.142 32.600 -0.148 0.000 1.453 347 M HN 0.272 nan 8.290 nan 0.000 0.509 348 H N 0.768 119.819 119.070 -0.031 0.000 2.595 348 H HA 0.451 5.121 4.556 0.190 0.000 0.265 348 H C 0.882 176.121 175.328 -0.149 0.000 0.953 348 H CA 0.359 56.375 56.048 -0.055 0.000 1.197 348 H CB -0.047 29.686 29.762 -0.049 0.000 1.438 348 H HN 0.488 nan 8.280 nan 0.000 0.531 349 A N 1.431 124.130 122.820 -0.202 0.000 2.425 349 A HA 0.048 4.483 4.320 0.190 0.000 0.242 349 A C 0.038 177.281 177.584 -0.568 0.000 1.077 349 A CA -0.195 51.554 52.037 -0.480 0.000 0.781 349 A CB 0.219 18.722 19.000 -0.829 0.000 1.020 349 A HN 0.119 nan 8.150 nan 0.000 0.494 350 D N 0.234 120.358 120.400 -0.460 0.000 2.313 350 D HA 0.353 5.107 4.640 0.190 0.000 0.239 350 D C -0.606 175.445 176.300 -0.415 0.000 1.142 350 D CA 0.151 53.969 54.000 -0.304 0.000 0.847 350 D CB 0.276 40.987 40.800 -0.148 0.000 1.082 350 D HN 0.403 nan 8.370 nan 0.000 0.480 351 Y N 1.331 121.530 120.300 -0.169 0.000 2.524 351 Y HA 0.135 4.799 4.550 0.190 0.000 0.266 351 Y C 1.027 176.781 175.900 -0.244 0.000 1.180 351 Y CA -0.339 57.550 58.100 -0.352 0.000 1.244 351 Y CB 0.019 37.975 38.460 -0.839 0.000 1.125 351 Y HN 0.184 nan 8.280 nan 0.000 0.524 352 T N 1.051 115.631 114.554 0.043 0.000 2.849 352 T HA 0.183 4.647 4.350 0.190 0.000 0.289 352 T C 1.336 176.099 174.700 0.106 0.000 1.010 352 T CA 1.382 63.553 62.100 0.118 0.000 1.161 352 T CB -0.027 68.883 68.868 0.070 0.000 0.989 352 T HN 0.771 nan 8.240 nan 0.000 0.523 353 G N 2.967 111.853 108.800 0.143 0.000 2.168 353 G HA2 -0.283 3.791 3.960 0.190 0.000 0.257 353 G HA3 -0.283 3.791 3.960 0.190 0.000 0.257 353 G C 0.030 174.995 174.900 0.108 0.000 0.997 353 G CA 0.416 45.580 45.100 0.106 0.000 0.708 353 G HN 0.689 nan 8.290 nan 0.000 0.520 354 K N -0.170 120.317 120.400 0.144 0.000 2.207 354 K HA 0.624 5.058 4.320 0.190 0.000 0.255 354 K C 0.913 177.600 176.600 0.144 0.000 0.941 354 K CA 0.114 56.476 56.287 0.124 0.000 0.825 354 K CB 1.646 34.221 32.500 0.124 0.000 1.119 354 K HN 1.302 nan 8.250 nan 0.000 0.430 355 G N 1.701 110.555 108.800 0.091 0.000 2.804 355 G HA2 -0.269 3.805 3.960 0.190 0.000 0.230 355 G HA3 -0.269 3.805 3.960 0.190 0.000 0.230 355 G C -0.550 174.397 174.900 0.078 0.000 1.386 355 G CA -0.809 44.330 45.100 0.065 0.000 0.875 355 G HN 0.534 nan 8.290 nan 0.000 0.557 356 I N 0.687 121.310 120.570 0.089 0.000 2.315 356 I HA 0.214 4.498 4.170 0.190 0.000 0.291 356 I C -0.043 176.074 176.117 0.000 0.000 1.006 356 I CA -0.386 60.946 61.300 0.052 0.000 1.265 356 I CB 1.611 39.642 38.000 0.052 0.000 1.387 356 I HN 0.462 nan 8.210 nan 0.000 0.475 357 D N 6.565 126.947 120.400 -0.030 0.000 2.508 357 D HA 0.042 4.796 4.640 0.190 0.000 0.224 357 D C 1.069 177.334 176.300 -0.058 0.000 1.171 357 D CA 0.231 54.191 54.000 -0.067 0.000 1.006 357 D CB 0.598 41.365 40.800 -0.056 0.000 1.073 357 D HN 0.517 nan 8.370 nan 0.000 0.513 358 Q N 1.296 121.054 119.800 -0.071 0.000 2.135 358 Q HA -0.188 4.266 4.340 0.190 0.000 0.204 358 Q C 1.709 177.643 176.000 -0.110 0.000 0.981 358 Q CA 0.892 56.619 55.803 -0.127 0.000 0.856 358 Q CB 0.189 28.811 28.738 -0.194 0.000 0.902 358 Q HN 0.417 nan 8.270 nan 0.000 0.425 359 L N 0.485 121.675 121.223 -0.055 0.000 2.056 359 L HA -0.078 4.376 4.340 0.190 0.000 0.207 359 L C 2.158 179.036 176.870 0.013 0.000 1.078 359 L CA 1.984 56.818 54.840 -0.010 0.000 0.749 359 L CB -0.752 41.353 42.059 0.078 0.000 0.901 359 L HN 0.099 nan 8.230 nan 0.000 0.433 360 A N -0.926 121.897 122.820 0.005 0.000 1.898 360 A HA -0.193 4.241 4.320 0.190 0.000 0.216 360 A C 2.176 179.757 177.584 -0.006 0.000 1.181 360 A CA 1.687 53.728 52.037 0.007 0.000 0.620 360 A CB -0.581 18.421 19.000 0.004 0.000 0.819 360 A HN 0.581 nan 8.150 nan 0.000 0.442 361 E N -0.685 119.502 120.200 -0.023 0.000 2.106 361 E HA -0.135 4.329 4.350 0.190 0.000 0.192 361 E C 1.909 178.494 176.600 -0.026 0.000 0.984 361 E CA 1.047 57.429 56.400 -0.030 0.000 0.806 361 E CB -0.223 29.448 29.700 -0.048 0.000 0.750 361 E HN 0.705 nan 8.360 nan 0.000 0.458 362 I N 0.869 121.425 120.570 -0.024 0.000 2.394 362 I HA -0.246 4.038 4.170 0.190 0.000 0.251 362 I C 2.064 178.194 176.117 0.021 0.000 1.136 362 I CA 0.896 62.203 61.300 0.011 0.000 1.425 362 I CB 0.126 38.158 38.000 0.052 0.000 1.079 362 I HN 0.085 nan 8.210 nan 0.000 0.425 363 I N 0.677 121.253 120.570 0.010 0.000 2.202 363 I HA -0.323 3.961 4.170 0.190 0.000 0.242 363 I C 2.393 178.497 176.117 -0.021 0.000 1.091 363 I CA 1.514 62.803 61.300 -0.017 0.000 1.368 363 I CB -0.651 37.346 38.000 -0.004 0.000 1.058 363 I HN 0.377 nan 8.210 nan 0.000 0.410 364 N N 1.328 120.020 118.700 -0.013 0.000 2.104 364 N HA -0.220 4.634 4.740 0.190 0.000 0.190 364 N C 2.078 177.578 175.510 -0.017 0.000 1.024 364 N CA 1.412 54.453 53.050 -0.015 0.000 0.853 364 N CB 0.034 38.515 38.487 -0.011 0.000 1.008 364 N HN 0.293 nan 8.380 nan 0.000 0.424 365 R N 0.321 120.811 120.500 -0.016 0.000 2.081 365 R HA -0.026 4.428 4.340 0.190 0.000 0.235 365 R C 2.441 178.729 176.300 -0.019 0.000 1.131 365 R CA 1.219 57.310 56.100 -0.016 0.000 0.960 365 R CB -0.232 30.059 30.300 -0.014 0.000 0.856 365 R HN 0.322 nan 8.270 nan 0.000 0.436 366 I N 0.957 121.513 120.570 -0.023 0.000 2.226 366 I HA -0.310 3.974 4.170 0.190 0.000 0.245 366 I C 2.071 178.162 176.117 -0.042 0.000 1.100 366 I CA 1.521 62.797 61.300 -0.040 0.000 1.374 366 I CB -0.165 37.791 38.000 -0.074 0.000 1.057 366 I HN 0.128 nan 8.210 nan 0.000 0.413 367 K N -0.030 120.348 120.400 -0.037 0.000 2.057 367 K HA -0.099 4.336 4.320 0.190 0.000 0.206 367 K C 2.078 178.662 176.600 -0.026 0.000 1.050 367 K CA 1.790 58.058 56.287 -0.032 0.000 0.935 367 K CB -0.248 32.236 32.500 -0.026 0.000 0.715 367 K HN 0.304 nan 8.250 nan 0.000 0.439 368 T N 0.401 114.942 114.554 -0.022 0.000 2.851 368 T HA -0.072 4.393 4.350 0.190 0.000 0.262 368 T C 0.578 175.266 174.700 -0.020 0.000 1.043 368 T CA 0.944 63.033 62.100 -0.018 0.000 1.140 368 T CB -0.053 68.806 68.868 -0.015 0.000 0.872 368 T HN 0.098 nan 8.240 nan 0.000 0.446 369 N N 0.781 119.467 118.700 -0.022 0.000 2.664 369 N HA 0.224 5.079 4.740 0.190 0.000 0.268 369 N C -2.571 172.921 175.510 -0.031 0.000 1.222 369 N CA -1.859 51.177 53.050 -0.024 0.000 0.805 369 N CB 1.748 40.224 38.487 -0.018 0.000 1.399 369 N HN -0.152 nan 8.380 nan 0.000 0.547 370 P HA -0.022 nan 4.420 nan 0.000 0.225 370 P C -0.182 177.070 177.300 -0.079 0.000 1.148 370 P CA 0.883 63.944 63.100 -0.065 0.000 0.779 370 P CB 0.361 32.014 31.700 -0.078 0.000 0.780 371 N N -0.106 118.559 118.700 -0.058 0.000 2.251 371 N HA 0.019 4.873 4.740 0.190 0.000 0.217 371 N C 0.381 175.882 175.510 -0.015 0.000 1.124 371 N CA 0.016 53.037 53.050 -0.048 0.000 0.843 371 N CB -0.175 38.287 38.487 -0.041 0.000 1.024 371 N HN 0.237 nan 8.380 nan 0.000 0.501 372 D N 0.924 121.318 120.400 -0.011 0.000 2.478 372 D HA -0.015 4.739 4.640 0.190 0.000 0.234 372 D C 0.731 177.039 176.300 0.013 0.000 1.154 372 D CA 0.250 54.249 54.000 -0.001 0.000 0.874 372 D CB 1.165 41.963 40.800 -0.004 0.000 1.198 372 D HN 0.102 nan 8.370 nan 0.000 0.455 373 R N 1.896 122.402 120.500 0.011 0.000 2.317 373 R HA 0.083 4.537 4.340 0.190 0.000 0.208 373 R C 0.780 177.085 176.300 0.009 0.000 0.914 373 R CA 0.233 56.345 56.100 0.020 0.000 1.060 373 R CB 0.507 30.817 30.300 0.017 0.000 1.015 373 R HN 0.213 nan 8.270 nan 0.000 0.498 374 R N 0.514 121.009 120.500 -0.009 0.000 2.652 374 R HA 0.236 4.691 4.340 0.190 0.000 0.372 374 R C -0.206 176.057 176.300 -0.063 0.000 1.104 374 R CA -0.145 55.931 56.100 -0.040 0.000 1.072 374 R CB 0.615 30.884 30.300 -0.051 0.000 1.367 374 R HN -0.006 nan 8.270 nan 0.000 0.577 375 L N 1.838 123.046 121.223 -0.026 0.000 2.533 375 L HA 0.305 4.759 4.340 0.190 0.000 0.239 375 L C -0.248 176.550 176.870 -0.120 0.000 1.376 375 L CA 0.360 55.195 54.840 -0.008 0.000 1.240 375 L CB -0.374 41.744 42.059 0.100 0.000 1.487 375 L HN 0.155 nan 8.230 nan 0.000 0.419 376 I N -0.064 120.346 120.570 -0.267 0.000 2.608 376 I HA 0.388 4.672 4.170 0.190 0.000 0.295 376 I C -0.556 175.145 176.117 -0.693 0.000 1.049 376 I CA -0.771 60.205 61.300 -0.540 0.000 1.063 376 I CB 3.026 40.703 38.000 -0.539 0.000 1.248 376 I HN -0.199 nan 8.210 nan 0.000 0.424 377 V N 4.851 124.101 119.914 -1.108 0.000 2.378 377 V HA 0.285 4.519 4.120 0.190 0.000 0.288 377 V C -0.616 174.905 176.094 -0.956 0.000 1.016 377 V CA -0.582 61.065 62.300 -1.089 0.000 0.840 377 V CB 1.561 32.436 31.823 -1.580 0.000 0.994 377 V HN 0.837 nan 8.190 nan 0.000 0.431 378 C N 4.101 123.075 119.300 -0.544 0.000 2.298 378 C HA 0.570 5.145 4.460 0.190 0.000 0.323 378 C C 1.423 176.520 174.990 0.178 0.000 1.284 378 C CA -0.082 58.811 59.018 -0.209 0.000 1.577 378 C CB 0.992 28.662 27.740 -0.116 0.000 2.249 378 C HN 0.932 nan 8.230 nan 0.000 0.497 379 S N 3.890 119.804 115.700 0.355 0.000 2.540 379 S HA 0.122 4.707 4.470 0.190 0.000 0.218 379 S C 0.292 175.110 174.600 0.363 0.000 0.977 379 S CA -0.342 58.097 58.200 0.398 0.000 0.918 379 S CB 0.040 63.492 63.200 0.420 0.000 0.806 379 S HN 0.889 nan 8.310 nan 0.000 0.496 380 W N 4.388 125.846 121.300 0.264 0.000 2.072 380 W HA 0.297 5.071 4.660 0.190 0.000 0.413 380 W C -0.482 176.184 176.519 0.244 0.000 0.865 380 W CA -0.592 56.874 57.345 0.202 0.000 1.579 380 W CB -0.306 29.267 29.460 0.187 0.000 1.720 380 W HN 0.072 nan 8.180 nan 0.000 0.301 381 N N 3.669 122.356 118.700 -0.022 0.000 2.521 381 N HA 0.027 4.881 4.740 0.190 0.000 0.236 381 N C 0.891 176.227 175.510 -0.291 0.000 1.067 381 N CA 0.038 53.017 53.050 -0.117 0.000 0.939 381 N CB 1.143 39.349 38.487 -0.468 0.000 1.201 381 N HN 0.154 nan 8.380 nan 0.000 0.511 382 V N 2.608 122.434 119.914 -0.146 0.000 2.392 382 V HA -0.224 4.010 4.120 0.190 0.000 0.249 382 V C 1.985 177.993 176.094 -0.144 0.000 1.059 382 V CA 1.767 63.972 62.300 -0.158 0.000 1.051 382 V CB -0.550 31.318 31.823 0.075 0.000 0.658 382 V HN 0.587 nan 8.190 nan 0.000 0.455 383 S N -0.367 115.267 115.700 -0.111 0.000 2.453 383 S HA -0.134 4.450 4.470 0.190 0.000 0.231 383 S C 1.480 176.000 174.600 -0.133 0.000 1.005 383 S CA 1.118 59.261 58.200 -0.095 0.000 0.949 383 S CB -0.254 62.904 63.200 -0.070 0.000 0.774 383 S HN 0.595 nan 8.310 nan 0.000 0.510 384 D N 0.952 121.227 120.400 -0.208 0.000 2.350 384 D HA 0.213 4.967 4.640 0.190 0.000 0.213 384 D C 1.582 177.737 176.300 -0.242 0.000 1.031 384 D CA 0.051 53.917 54.000 -0.223 0.000 0.861 384 D CB -0.093 40.545 40.800 -0.271 0.000 0.926 384 D HN 0.290 nan 8.370 nan 0.000 0.520 385 L N 0.988 122.047 121.223 -0.273 0.000 2.042 385 L HA -0.199 4.255 4.340 0.190 0.000 0.210 385 L C 2.261 179.064 176.870 -0.112 0.000 1.076 385 L CA 1.324 56.002 54.840 -0.270 0.000 0.749 385 L CB -0.463 41.409 42.059 -0.312 0.000 0.893 385 L HN 0.117 nan 8.230 nan 0.000 0.432 386 K N 0.286 120.649 120.400 -0.061 0.000 2.515 386 K HA -0.135 4.299 4.320 0.190 0.000 0.196 386 K C 1.378 178.058 176.600 0.133 0.000 1.038 386 K CA 1.079 57.378 56.287 0.019 0.000 0.967 386 K CB -0.114 32.383 32.500 -0.005 0.000 0.780 386 K HN 0.297 nan 8.250 nan 0.000 0.483 387 K N 0.281 120.715 120.400 0.055 0.000 2.358 387 K HA 0.240 4.674 4.320 0.190 0.000 0.197 387 K C -0.006 176.477 176.600 -0.194 0.000 1.025 387 K CA -0.016 56.315 56.287 0.073 0.000 1.104 387 K CB 0.339 32.795 32.500 -0.073 0.000 0.855 387 K HN 0.141 nan 8.250 nan 0.000 0.531 388 M N -0.166 119.341 119.600 -0.156 0.000 2.383 388 M HA 0.276 4.870 4.480 0.190 0.000 0.325 388 M C 0.599 176.795 176.300 -0.174 0.000 1.092 388 M CA -0.376 54.727 55.300 -0.328 0.000 0.961 388 M CB 1.949 34.394 32.600 -0.259 0.000 1.672 388 M HN -0.008 nan 8.290 nan 0.000 0.438 389 A N 3.042 125.683 122.820 -0.299 0.000 1.930 389 A HA 0.170 4.604 4.320 0.190 0.000 0.215 389 A C 0.370 178.065 177.584 0.185 0.000 1.176 389 A CA 0.975 53.051 52.037 0.065 0.000 0.632 389 A CB 0.236 19.296 19.000 0.100 0.000 0.819 389 A HN 0.613 nan 8.150 nan 0.000 0.445 390 L N 0.554 121.891 121.223 0.191 0.000 2.404 390 L HA 0.591 5.046 4.340 0.190 0.000 0.272 390 L C -2.996 173.941 176.870 0.113 0.000 0.980 390 L CA -2.296 52.686 54.840 0.238 0.000 0.836 390 L CB 1.801 44.078 42.059 0.363 0.000 1.238 390 L HN -0.113 nan 8.230 nan 0.000 0.408 391 P HA 0.380 nan 4.420 nan 0.000 0.274 391 P C -2.656 174.707 177.300 0.105 0.000 1.231 391 P CA -1.377 61.722 63.100 -0.001 0.000 0.790 391 P CB -0.145 31.555 31.700 0.001 0.000 0.951 392 P HA -0.018 nan 4.420 nan 0.000 0.264 392 P C 0.225 177.739 177.300 0.356 0.000 1.183 392 P CA 0.363 63.405 63.100 -0.096 0.000 0.763 392 P CB 0.167 31.735 31.700 -0.219 0.000 0.807 393 C N 1.283 120.870 119.300 0.478 0.000 2.568 393 C HA -0.004 4.570 4.460 0.190 0.000 0.284 393 C C 1.150 176.454 174.990 0.523 0.000 1.338 393 C CA 0.352 59.661 59.018 0.484 0.000 1.724 393 C CB -1.744 26.279 27.740 0.472 0.000 2.131 393 C HN 0.686 nan 8.230 nan 0.000 0.513 394 H N 0.083 119.515 119.070 0.604 0.000 3.118 394 H HA 0.345 5.015 4.556 0.191 0.000 0.266 394 H C 0.776 176.510 175.328 0.675 0.000 1.465 394 H CA -0.123 56.233 56.048 0.512 0.000 1.460 394 H CB -0.357 29.633 29.762 0.380 0.000 1.661 394 H HN 0.538 nan 8.280 nan 0.000 0.516 395 C N 1.188 120.844 119.300 0.594 0.000 2.906 395 C HA 0.461 5.035 4.460 0.190 0.000 0.274 395 C C 0.007 175.358 174.990 0.600 0.000 1.257 395 C CA -0.801 58.569 59.018 0.585 0.000 1.695 395 C CB -1.614 26.473 27.740 0.579 0.000 1.958 395 C HN 0.714 nan 8.230 nan 0.000 0.619 396 F N 2.068 122.228 119.950 0.350 0.000 2.623 396 F HA 0.622 5.263 4.527 0.190 0.000 0.323 396 F C -1.270 174.672 175.800 0.236 0.000 1.158 396 F CA -1.293 56.818 58.000 0.185 0.000 1.030 396 F CB 1.254 40.298 39.000 0.074 0.000 1.280 396 F HN 0.241 nan 8.300 nan 0.000 0.474 397 F N 3.077 122.877 119.950 -0.251 0.000 2.626 397 F HA 0.733 5.375 4.527 0.191 0.000 0.311 397 F C -1.669 173.872 175.800 -0.431 0.000 1.088 397 F CA -0.887 56.969 58.000 -0.240 0.000 0.949 397 F CB 1.874 40.738 39.000 -0.227 0.000 1.322 397 F HN 0.560 nan 8.300 nan 0.000 0.461 398 Q N 1.874 121.612 119.800 -0.104 0.000 2.331 398 Q HA 0.536 4.990 4.340 0.190 0.000 0.272 398 Q C -2.228 173.742 176.000 -0.051 0.000 1.062 398 Q CA -0.662 55.050 55.803 -0.152 0.000 0.806 398 Q CB 2.138 30.886 28.738 0.016 0.000 1.312 398 Q HN 0.683 nan 8.270 nan 0.000 0.431 399 F N 2.207 122.241 119.950 0.141 0.000 2.440 399 F HA 0.558 5.199 4.527 0.190 0.000 0.328 399 F C -0.598 175.331 175.800 0.214 0.000 1.070 399 F CA -0.518 57.591 58.000 0.181 0.000 1.011 399 F CB 1.272 40.346 39.000 0.123 0.000 1.226 399 F HN 0.519 nan 8.300 nan 0.000 0.491 400 Y N 0.678 121.159 120.300 0.301 0.000 2.482 400 Y HA 0.655 5.319 4.550 0.190 0.000 0.334 400 Y C -2.001 173.974 175.900 0.125 0.000 1.091 400 Y CA -1.035 57.164 58.100 0.165 0.000 1.027 400 Y CB 1.470 40.012 38.460 0.136 0.000 1.306 400 Y HN 0.322 nan 8.280 nan 0.000 0.446 401 V N 5.166 124.814 119.914 -0.443 0.000 2.495 401 V HA 0.745 4.979 4.120 0.190 0.000 0.298 401 V C -0.671 175.074 176.094 -0.582 0.000 1.031 401 V CA -0.269 61.826 62.300 -0.341 0.000 0.871 401 V CB 1.381 33.091 31.823 -0.188 0.000 0.988 401 V HN 0.795 nan 8.190 nan 0.000 0.432 402 S N 2.220 117.773 115.700 -0.246 0.000 2.536 402 S HA 0.565 5.149 4.470 0.190 0.000 0.271 402 S C -0.419 174.178 174.600 -0.006 0.000 1.134 402 S CA -0.296 57.830 58.200 -0.122 0.000 0.897 402 S CB 1.780 64.993 63.200 0.021 0.000 1.094 402 S HN 0.947 nan 8.310 nan 0.000 0.473 403 D N 1.757 122.155 120.400 -0.004 0.000 2.689 403 D HA -0.226 4.529 4.640 0.190 0.000 0.237 403 D C 0.302 176.610 176.300 0.013 0.000 1.148 403 D CA 1.716 55.726 54.000 0.017 0.000 0.656 403 D CB -1.840 38.986 40.800 0.044 0.000 1.050 403 D HN 1.037 nan 8.370 nan 0.000 0.426 404 N N -1.236 117.458 118.700 -0.010 0.000 2.708 404 N HA -0.263 4.591 4.740 0.190 0.000 0.251 404 N C -1.152 174.360 175.510 0.002 0.000 1.123 404 N CA 1.793 54.837 53.050 -0.010 0.000 0.739 404 N CB -0.270 38.217 38.487 -0.001 0.000 1.113 404 N HN 0.596 nan 8.380 nan 0.000 0.561 405 K N 0.072 120.480 120.400 0.015 0.000 2.324 405 K HA 0.453 4.888 4.320 0.190 0.000 0.253 405 K C -0.924 175.708 176.600 0.053 0.000 0.932 405 K CA -1.001 55.311 56.287 0.042 0.000 0.799 405 K CB 1.959 34.504 32.500 0.075 0.000 1.154 405 K HN 0.052 nan 8.250 nan 0.000 0.425 406 L N 1.817 123.070 121.223 0.050 0.000 2.276 406 L HA 0.328 4.782 4.340 0.190 0.000 0.286 406 L C -0.678 176.300 176.870 0.180 0.000 1.061 406 L CA 0.481 55.363 54.840 0.070 0.000 0.807 406 L CB 1.385 43.417 42.059 -0.046 0.000 1.177 406 L HN 0.534 nan 8.230 nan 0.000 0.429 407 S N 3.116 118.997 115.700 0.302 0.000 2.648 407 S HA 0.711 5.295 4.470 0.190 0.000 0.305 407 S C -1.372 173.521 174.600 0.488 0.000 1.094 407 S CA -0.594 57.820 58.200 0.357 0.000 0.983 407 S CB 1.705 65.102 63.200 0.329 0.000 1.101 407 S HN 0.823 nan 8.310 nan 0.000 0.514 408 C N 2.785 122.351 119.300 0.443 0.000 2.686 408 C HA 0.770 5.344 4.460 0.190 0.000 0.318 408 C C -0.942 174.226 174.990 0.297 0.000 1.160 408 C CA -0.621 58.659 59.018 0.437 0.000 1.396 408 C CB 0.532 28.586 27.740 0.524 0.000 1.924 408 C HN 0.981 nan 8.230 nan 0.000 0.471 409 M N 7.703 127.409 119.600 0.177 0.000 2.321 409 M HA 0.631 5.225 4.480 0.190 0.000 0.315 409 M C -1.242 175.133 176.300 0.126 0.000 1.052 409 M CA -0.360 54.985 55.300 0.075 0.000 0.936 409 M CB 1.627 34.254 32.600 0.045 0.000 1.639 409 M HN 0.811 nan 8.290 nan 0.000 0.433 410 M N 4.193 123.831 119.600 0.064 0.000 2.393 410 M HA 0.330 4.925 4.480 0.190 0.000 0.316 410 M C -1.932 174.457 176.300 0.148 0.000 1.087 410 M CA -0.339 55.011 55.300 0.083 0.000 0.937 410 M CB 1.706 34.151 32.600 -0.258 0.000 1.668 410 M HN 0.960 nan 8.290 nan 0.000 0.438 411 H N 3.022 122.201 119.070 0.183 0.000 2.594 411 H HA 0.348 5.019 4.556 0.191 0.000 0.304 411 H C -1.059 174.392 175.328 0.204 0.000 1.068 411 H CA -0.019 56.124 56.048 0.159 0.000 1.308 411 H CB 0.874 30.712 29.762 0.127 0.000 1.409 411 H HN 0.675 nan 8.280 nan 0.000 0.460 412 Q N 5.211 125.030 119.800 0.032 0.000 2.372 412 Q HA 0.152 4.606 4.340 0.190 0.000 0.259 412 Q C 1.039 177.090 176.000 0.086 0.000 0.993 412 Q CA -0.787 55.137 55.803 0.202 0.000 0.854 412 Q CB 0.723 29.646 28.738 0.308 0.000 1.231 412 Q HN 0.927 nan 8.270 nan 0.000 0.462 413 R N 1.395 122.049 120.500 0.257 0.000 2.115 413 R HA 0.037 4.491 4.340 0.190 0.000 0.230 413 R C 0.348 176.776 176.300 0.213 0.000 1.111 413 R CA 0.874 57.111 56.100 0.228 0.000 0.976 413 R CB 0.197 30.619 30.300 0.203 0.000 0.870 413 R HN 0.293 nan 8.270 nan 0.000 0.445 414 S N -0.320 115.529 115.700 0.249 0.000 2.677 414 S HA 0.456 5.040 4.470 0.190 0.000 0.283 414 S C -1.495 173.234 174.600 0.215 0.000 1.159 414 S CA -0.916 57.460 58.200 0.293 0.000 1.001 414 S CB 1.571 64.983 63.200 0.354 0.000 1.032 414 S HN 0.353 nan 8.310 nan 0.000 0.487 415 C N 4.063 123.362 119.300 -0.002 0.000 2.386 415 C HA 0.451 5.025 4.460 0.190 0.000 0.318 415 C C -0.225 174.469 174.990 -0.493 0.000 1.128 415 C CA -1.237 57.710 59.018 -0.118 0.000 1.438 415 C CB 0.107 27.800 27.740 -0.078 0.000 1.987 415 C HN 0.886 nan 8.230 nan 0.000 0.426 416 D N 2.406 122.700 120.400 -0.177 0.000 2.367 416 D HA 0.107 4.861 4.640 0.190 0.000 0.255 416 D C 0.880 177.194 176.300 0.023 0.000 1.300 416 D CA 0.063 54.048 54.000 -0.024 0.000 0.959 416 D CB 0.512 41.493 40.800 0.302 0.000 1.064 416 D HN 0.567 nan 8.370 nan 0.000 0.509 417 L N 3.218 124.417 121.223 -0.039 0.000 2.093 417 L HA -0.014 4.440 4.340 0.190 0.000 0.208 417 L C 2.423 179.411 176.870 0.196 0.000 1.085 417 L CA 1.280 56.157 54.840 0.062 0.000 0.755 417 L CB -0.174 41.848 42.059 -0.062 0.000 0.904 417 L HN 0.517 nan 8.230 nan 0.000 0.435 418 G N -0.435 108.485 108.800 0.200 0.000 2.414 418 G HA2 -0.182 3.892 3.960 0.190 0.000 0.215 418 G HA3 -0.182 3.892 3.960 0.190 0.000 0.215 418 G C 1.553 176.484 174.900 0.051 0.000 1.188 418 G CA 0.554 45.745 45.100 0.150 0.000 0.783 418 G HN 0.219 nan 8.290 nan 0.000 0.537 419 L N -0.318 120.929 121.223 0.040 0.000 2.388 419 L HA 0.258 4.712 4.340 0.190 0.000 0.209 419 L C 2.934 179.731 176.870 -0.121 0.000 1.061 419 L CA 0.758 55.546 54.840 -0.088 0.000 0.834 419 L CB 0.062 42.056 42.059 -0.109 0.000 1.029 419 L HN 0.346 nan 8.230 nan 0.000 0.473 420 G N -0.928 107.861 108.800 -0.018 0.000 2.437 420 G HA2 -0.101 3.973 3.960 0.190 0.000 0.212 420 G HA3 -0.101 3.973 3.960 0.190 0.000 0.212 420 G C 1.489 176.447 174.900 0.096 0.000 1.174 420 G CA 0.444 45.532 45.100 -0.020 0.000 0.811 420 G HN 0.079 nan 8.290 nan 0.000 0.537 421 V N 2.089 122.080 119.914 0.129 0.000 2.392 421 V HA -0.107 4.127 4.120 0.190 0.000 0.249 421 V C 0.188 176.329 176.094 0.078 0.000 1.059 421 V CA 2.162 64.567 62.300 0.174 0.000 1.051 421 V CB -0.887 31.056 31.823 0.199 0.000 0.658 421 V HN 0.267 nan 8.190 nan 0.000 0.455 422 P HA -0.119 nan 4.420 nan 0.000 0.216 422 P C 1.577 178.880 177.300 0.004 0.000 1.150 422 P CA 1.384 64.400 63.100 -0.140 0.000 0.837 422 P CB -0.094 31.548 31.700 -0.097 0.000 0.786 423 F N 0.142 120.012 119.950 -0.133 0.000 2.102 423 F HA -0.156 4.486 4.527 0.190 0.000 0.298 423 F C 1.964 177.686 175.800 -0.131 0.000 1.105 423 F CA 1.490 59.415 58.000 -0.126 0.000 1.239 423 F CB -1.684 37.268 39.000 -0.081 0.000 0.991 423 F HN -0.065 nan 8.300 nan 0.000 0.474 424 N N 0.353 119.137 118.700 0.140 0.000 2.104 424 N HA -0.185 4.669 4.740 0.190 0.000 0.190 424 N C 1.921 177.392 175.510 -0.064 0.000 1.024 424 N CA 1.588 54.669 53.050 0.051 0.000 0.853 424 N CB -0.380 38.192 38.487 0.141 0.000 1.008 424 N HN 0.177 nan 8.380 nan 0.000 0.424 425 I N 0.926 121.473 120.570 -0.038 0.000 2.127 425 I HA -0.319 3.965 4.170 0.190 0.000 0.241 425 I C 2.430 178.248 176.117 -0.498 0.000 1.075 425 I CA 1.289 62.479 61.300 -0.184 0.000 1.334 425 I CB -0.416 37.392 38.000 -0.320 0.000 1.040 425 I HN 0.205 nan 8.210 nan 0.000 0.405 426 A N -0.521 121.997 122.820 -0.503 0.000 1.902 426 A HA -0.235 4.199 4.320 0.190 0.000 0.217 426 A C 2.479 179.868 177.584 -0.325 0.000 1.181 426 A CA 2.211 53.916 52.037 -0.553 0.000 0.623 426 A CB -0.877 17.848 19.000 -0.458 0.000 0.818 426 A HN 0.399 nan 8.150 nan 0.000 0.443 427 S N -1.663 113.849 115.700 -0.314 0.000 2.353 427 S HA -0.187 4.397 4.470 0.190 0.000 0.222 427 S C 1.919 176.229 174.600 -0.483 0.000 1.035 427 S CA 1.732 59.737 58.200 -0.325 0.000 1.025 427 S CB -0.530 62.505 63.200 -0.274 0.000 0.902 427 S HN 0.608 nan 8.310 nan 0.000 0.440 428 Y N 1.765 121.711 120.300 -0.590 0.000 2.293 428 Y HA -0.023 4.641 4.550 0.190 0.000 0.291 428 Y C 2.975 178.455 175.900 -0.700 0.000 1.137 428 Y CA 1.325 58.934 58.100 -0.818 0.000 1.202 428 Y CB -0.463 37.140 38.460 -1.429 0.000 0.990 428 Y HN 0.250 nan 8.280 nan 0.000 0.537 429 S N 0.109 115.485 115.700 -0.540 0.000 2.368 429 S HA -0.170 4.414 4.470 0.190 0.000 0.225 429 S C 2.022 176.596 174.600 -0.044 0.000 1.030 429 S CA 1.435 59.498 58.200 -0.229 0.000 0.999 429 S CB -0.475 62.563 63.200 -0.270 0.000 0.844 429 S HN 0.371 nan 8.310 nan 0.000 0.459 430 I N 1.009 121.552 120.570 -0.044 0.000 2.179 430 I HA -0.170 4.114 4.170 0.190 0.000 0.242 430 I C 2.316 178.296 176.117 -0.228 0.000 1.088 430 I CA 0.799 62.002 61.300 -0.161 0.000 1.357 430 I CB -0.341 37.525 38.000 -0.223 0.000 1.051 430 I HN 0.223 nan 8.210 nan 0.000 0.409 431 L N 0.430 121.512 121.223 -0.236 0.000 2.042 431 L HA -0.211 4.243 4.340 0.190 0.000 0.210 431 L C 2.482 179.304 176.870 -0.080 0.000 1.076 431 L CA 2.147 56.876 54.840 -0.186 0.000 0.749 431 L CB -0.894 40.993 42.059 -0.287 0.000 0.893 431 L HN 0.187 nan 8.230 nan 0.000 0.432 432 T N -0.154 114.388 114.554 -0.021 0.000 2.708 432 T HA -0.163 4.302 4.350 0.190 0.000 0.266 432 T C 1.924 176.590 174.700 -0.058 0.000 1.037 432 T CA 1.365 63.503 62.100 0.064 0.000 1.146 432 T CB -0.611 68.361 68.868 0.174 0.000 0.865 432 T HN 0.534 nan 8.240 nan 0.000 0.435 433 A N 1.369 124.141 122.820 -0.080 0.000 1.908 433 A HA -0.101 4.333 4.320 0.190 0.000 0.218 433 A C 2.347 179.837 177.584 -0.156 0.000 1.181 433 A CA 1.672 53.644 52.037 -0.108 0.000 0.627 433 A CB -0.718 18.201 19.000 -0.135 0.000 0.818 433 A HN 0.467 nan 8.150 nan 0.000 0.445 434 M N -0.908 118.536 119.600 -0.259 0.000 2.086 434 M HA -0.134 4.460 4.480 0.190 0.000 0.261 434 M C 2.131 178.395 176.300 -0.060 0.000 1.067 434 M CA 1.560 56.672 55.300 -0.313 0.000 1.116 434 M CB -0.473 31.820 32.600 -0.512 0.000 1.348 434 M HN 0.248 nan 8.290 nan 0.000 0.407 435 V N 0.407 120.250 119.914 -0.119 0.000 2.343 435 V HA -0.258 3.976 4.120 0.190 0.000 0.247 435 V C 2.640 178.634 176.094 -0.166 0.000 1.051 435 V CA 1.987 64.183 62.300 -0.172 0.000 1.036 435 V CB -1.320 30.246 31.823 -0.428 0.000 0.654 435 V HN 0.528 nan 8.190 nan 0.000 0.451 436 A N -0.542 122.182 122.820 -0.161 0.000 1.883 436 A HA -0.350 4.085 4.320 0.190 0.000 0.217 436 A C 2.274 179.834 177.584 -0.040 0.000 1.186 436 A CA 2.379 54.355 52.037 -0.101 0.000 0.624 436 A CB -0.631 18.330 19.000 -0.065 0.000 0.822 436 A HN 0.621 nan 8.150 nan 0.000 0.444 437 Q N 0.019 119.819 119.800 -0.001 0.000 2.061 437 Q HA -0.159 4.295 4.340 0.190 0.000 0.204 437 Q C 1.979 178.009 176.000 0.051 0.000 0.984 437 Q CA 2.743 58.578 55.803 0.053 0.000 0.846 437 Q CB -0.402 28.420 28.738 0.141 0.000 0.902 437 Q HN 0.719 nan 8.270 nan 0.000 0.421 438 V N -1.901 118.054 119.914 0.068 0.000 2.759 438 V HA -0.121 4.113 4.120 0.190 0.000 0.256 438 V C 1.742 177.833 176.094 -0.005 0.000 1.080 438 V CA 1.453 63.776 62.300 0.038 0.000 1.101 438 V CB -0.577 31.286 31.823 0.067 0.000 0.698 438 V HN 0.488 nan 8.190 nan 0.000 0.477 439 C N 1.448 120.731 119.300 -0.028 0.000 2.791 439 C HA 0.638 5.212 4.460 0.190 0.000 0.270 439 C C 1.960 176.930 174.990 -0.033 0.000 1.257 439 C CA 0.089 59.081 59.018 -0.044 0.000 1.699 439 C CB -1.210 26.482 27.740 -0.079 0.000 1.904 439 C HN 1.016 nan 8.230 nan 0.000 0.603 440 G N 1.323 110.111 108.800 -0.020 0.000 2.221 440 G HA2 -0.239 3.835 3.960 0.190 0.000 0.265 440 G HA3 -0.239 3.835 3.960 0.190 0.000 0.265 440 G C -0.195 174.696 174.900 -0.015 0.000 1.041 440 G CA 0.145 45.237 45.100 -0.013 0.000 0.807 440 G HN 0.552 nan 8.290 nan 0.000 0.502 441 L N -0.491 120.719 121.223 -0.022 0.000 2.322 441 L HA 0.792 5.246 4.340 0.190 0.000 0.269 441 L C 1.352 178.219 176.870 -0.005 0.000 1.012 441 L CA -0.707 54.121 54.840 -0.020 0.000 0.815 441 L CB 1.506 43.541 42.059 -0.040 0.000 1.295 441 L HN 0.201 nan 8.230 nan 0.000 0.438 442 G N 0.663 109.468 108.800 0.008 0.000 2.563 442 G HA2 0.549 4.623 3.960 0.190 0.000 0.283 442 G HA3 0.549 4.623 3.960 0.190 0.000 0.283 442 G C -0.765 174.154 174.900 0.031 0.000 1.309 442 G CA -0.634 44.480 45.100 0.024 0.000 1.022 442 G HN 0.361 nan 8.290 nan 0.000 0.501 443 L N 0.144 121.396 121.223 0.050 0.000 2.307 443 L HA 0.547 5.002 4.340 0.190 0.000 0.284 443 L C 1.109 178.036 176.870 0.095 0.000 1.023 443 L CA -0.467 54.414 54.840 0.068 0.000 0.810 443 L CB 1.944 44.043 42.059 0.066 0.000 1.231 443 L HN 0.734 nan 8.230 nan 0.000 0.423 444 G N 2.241 111.114 108.800 0.122 0.000 3.434 444 G HA2 0.370 4.444 3.960 0.190 0.000 0.192 444 G HA3 0.370 4.444 3.960 0.190 0.000 0.192 444 G C -0.569 174.427 174.900 0.161 0.000 1.704 444 G CA -0.172 45.015 45.100 0.145 0.000 0.936 444 G HN 0.549 nan 8.290 nan 0.000 0.623 445 E N -0.960 119.351 120.200 0.185 0.000 2.256 445 E HA 0.450 4.914 4.350 0.190 0.000 0.267 445 E C -1.809 174.962 176.600 0.285 0.000 0.892 445 E CA -0.717 55.800 56.400 0.195 0.000 0.775 445 E CB 2.829 32.597 29.700 0.113 0.000 1.207 445 E HN 0.189 nan 8.360 nan 0.000 0.420 446 F N 2.628 122.682 119.950 0.173 0.000 2.404 446 F HA 0.373 5.014 4.527 0.190 0.000 0.354 446 F C -1.104 174.814 175.800 0.197 0.000 1.122 446 F CA -0.835 57.274 58.000 0.181 0.000 1.080 446 F CB 0.781 39.883 39.000 0.169 0.000 1.131 446 F HN 0.110 nan 8.300 nan 0.000 0.471 447 V N 6.856 126.465 119.914 -0.507 0.000 2.357 447 V HA 0.245 4.480 4.120 0.190 0.000 0.284 447 V C -0.674 174.970 176.094 -0.750 0.000 1.018 447 V CA -0.682 61.323 62.300 -0.493 0.000 0.841 447 V CB 1.116 32.811 31.823 -0.213 0.000 0.991 447 V HN 0.824 nan 8.190 nan 0.000 0.437 448 H N 5.021 123.647 119.070 -0.739 0.000 2.551 448 H HA 0.456 5.126 4.556 0.190 0.000 0.321 448 H C -0.564 174.621 175.328 -0.237 0.000 1.028 448 H CA -0.881 54.840 56.048 -0.545 0.000 1.215 448 H CB 0.855 30.429 29.762 -0.314 0.000 1.414 448 H HN 0.635 nan 8.280 nan 0.000 0.480 449 N N 6.245 124.981 118.700 0.060 0.000 2.425 449 N HA 0.206 5.060 4.740 0.190 0.000 0.268 449 N C -0.817 174.616 175.510 -0.129 0.000 0.991 449 N CA -0.400 52.602 53.050 -0.081 0.000 0.931 449 N CB 1.787 40.201 38.487 -0.122 0.000 1.130 449 N HN 0.517 nan 8.380 nan 0.000 0.493 450 L N 1.461 122.572 121.223 -0.187 0.000 2.296 450 L HA 0.568 5.023 4.340 0.190 0.000 0.286 450 L C 1.121 177.818 176.870 -0.288 0.000 1.023 450 L CA -0.579 54.154 54.840 -0.178 0.000 0.812 450 L CB 1.531 43.533 42.059 -0.095 0.000 1.223 450 L HN 0.504 nan 8.230 nan 0.000 0.421 451 A N 2.489 125.128 122.820 -0.302 0.000 2.901 451 A HA 0.038 4.472 4.320 0.190 0.000 0.212 451 A C 0.441 177.968 177.584 -0.096 0.000 2.026 451 A CA 0.157 51.946 52.037 -0.414 0.000 0.806 451 A CB -0.164 18.759 19.000 -0.128 0.000 1.353 451 A HN 0.689 nan 8.150 nan 0.000 0.496 452 D N 1.139 121.667 120.400 0.213 0.000 2.383 452 D HA 0.446 5.201 4.640 0.190 0.000 0.245 452 D C -0.441 175.989 176.300 0.217 0.000 1.263 452 D CA 0.335 54.526 54.000 0.318 0.000 0.936 452 D CB 0.264 41.266 40.800 0.336 0.000 1.053 452 D HN 0.446 nan 8.370 nan 0.000 0.507 453 A N 5.446 128.368 122.820 0.170 0.000 2.276 453 A HA 0.548 4.983 4.320 0.190 0.000 0.316 453 A C -0.356 177.242 177.584 0.024 0.000 1.229 453 A CA -0.625 51.417 52.037 0.009 0.000 0.851 453 A CB 0.607 19.646 19.000 0.066 0.000 1.165 453 A HN 0.743 nan 8.150 nan 0.000 0.513 454 H N 0.484 119.546 119.070 -0.014 0.000 2.961 454 H HA 0.645 5.316 4.556 0.191 0.000 0.371 454 H C -1.840 173.413 175.328 -0.125 0.000 1.190 454 H CA -1.103 54.894 56.048 -0.085 0.000 1.138 454 H CB 1.338 30.990 29.762 -0.183 0.000 1.816 454 H HN 0.416 nan 8.280 nan 0.000 0.551 455 I N 2.732 123.323 120.570 0.036 0.000 2.382 455 I HA 0.140 4.424 4.170 0.190 0.000 0.285 455 I C -0.583 175.532 176.117 -0.003 0.000 1.007 455 I CA -0.805 60.526 61.300 0.052 0.000 1.142 455 I CB 0.758 38.798 38.000 0.067 0.000 1.289 455 I HN 0.413 nan 8.210 nan 0.000 0.453 456 Y N 4.786 125.108 120.300 0.035 0.000 2.702 456 Y HA -0.066 4.598 4.550 0.190 0.000 0.336 456 Y C 1.543 177.385 175.900 -0.096 0.000 1.235 456 Y CA 0.230 58.242 58.100 -0.148 0.000 1.492 456 Y CB 0.433 38.619 38.460 -0.457 0.000 1.308 456 Y HN 0.367 nan 8.280 nan 0.000 0.589 457 V N 1.858 121.821 119.914 0.082 0.000 2.392 457 V HA -0.316 3.918 4.120 0.190 0.000 0.249 457 V C 1.679 177.831 176.094 0.096 0.000 1.059 457 V CA 2.297 64.660 62.300 0.104 0.000 1.051 457 V CB -0.533 31.317 31.823 0.044 0.000 0.658 457 V HN 0.911 nan 8.190 nan 0.000 0.455 458 D N -1.431 118.993 120.400 0.040 0.000 2.363 458 D HA -0.122 4.633 4.640 0.190 0.000 0.226 458 D C 1.349 177.759 176.300 0.184 0.000 1.020 458 D CA 0.770 54.809 54.000 0.066 0.000 0.892 458 D CB -0.700 40.118 40.800 0.029 0.000 0.900 458 D HN 0.672 nan 8.370 nan 0.000 0.531 459 H N -0.937 118.200 119.070 0.112 0.000 2.652 459 H HA 0.206 4.876 4.556 0.191 0.000 0.274 459 H C 1.796 177.154 175.328 0.049 0.000 1.021 459 H CA -0.325 55.773 56.048 0.084 0.000 1.187 459 H CB 1.072 30.902 29.762 0.114 0.000 1.505 459 H HN -0.046 nan 8.280 nan 0.000 0.530 460 V N 1.169 121.176 119.914 0.156 0.000 2.255 460 V HA -0.286 3.948 4.120 0.190 0.000 0.247 460 V C 2.110 178.219 176.094 0.026 0.000 1.051 460 V CA 2.369 64.701 62.300 0.052 0.000 1.018 460 V CB -0.242 31.609 31.823 0.046 0.000 0.641 460 V HN 0.452 nan 8.190 nan 0.000 0.445 461 D N -0.142 120.293 120.400 0.059 0.000 2.117 461 D HA -0.138 4.617 4.640 0.190 0.000 0.197 461 D C 2.130 178.453 176.300 0.038 0.000 0.987 461 D CA 1.523 55.554 54.000 0.051 0.000 0.829 461 D CB -0.197 40.636 40.800 0.056 0.000 0.961 461 D HN 0.373 nan 8.370 nan 0.000 0.460 462 A N 0.113 122.961 122.820 0.047 0.000 1.883 462 A HA -0.162 4.272 4.320 0.190 0.000 0.217 462 A C 2.508 180.097 177.584 0.007 0.000 1.186 462 A CA 2.569 54.621 52.037 0.025 0.000 0.624 462 A CB -1.119 17.892 19.000 0.017 0.000 0.822 462 A HN 0.335 nan 8.150 nan 0.000 0.444 463 V N -3.090 116.827 119.914 0.006 0.000 2.667 463 V HA -0.105 4.129 4.120 0.190 0.000 0.252 463 V C 2.117 178.179 176.094 -0.053 0.000 1.065 463 V CA 2.385 64.666 62.300 -0.031 0.000 1.083 463 V CB -1.663 30.126 31.823 -0.056 0.000 0.692 463 V HN 0.403 nan 8.190 nan 0.000 0.468 464 T N 0.967 115.498 114.554 -0.038 0.000 2.684 464 T HA -0.181 4.283 4.350 0.190 0.000 0.267 464 T C 1.953 176.663 174.700 0.015 0.000 1.036 464 T CA 2.490 64.597 62.100 0.013 0.000 1.148 464 T CB -0.649 68.270 68.868 0.084 0.000 0.863 464 T HN 0.645 nan 8.240 nan 0.000 0.436 465 T N 1.733 116.290 114.554 0.006 0.000 2.684 465 T HA -0.174 4.290 4.350 0.190 0.000 0.267 465 T C 2.065 176.740 174.700 -0.042 0.000 1.036 465 T CA 1.523 63.617 62.100 -0.009 0.000 1.148 465 T CB -0.327 68.540 68.868 -0.002 0.000 0.863 465 T HN 0.444 nan 8.240 nan 0.000 0.436 466 Q N 0.534 120.309 119.800 -0.041 0.000 2.061 466 Q HA -0.113 4.342 4.340 0.190 0.000 0.204 466 Q C 2.358 178.304 176.000 -0.090 0.000 0.984 466 Q CA 1.624 57.389 55.803 -0.063 0.000 0.846 466 Q CB -0.331 28.397 28.738 -0.016 0.000 0.902 466 Q HN 0.785 nan 8.270 nan 0.000 0.421 467 I N -2.617 117.914 120.570 -0.065 0.000 2.830 467 I HA 0.037 4.321 4.170 0.190 0.000 0.263 467 I C 1.878 177.968 176.117 -0.045 0.000 1.230 467 I CA 1.037 62.302 61.300 -0.058 0.000 1.480 467 I CB -0.318 37.655 38.000 -0.046 0.000 1.095 467 I HN 0.051 nan 8.210 nan 0.000 0.455 468 A N 1.328 124.117 122.820 -0.052 0.000 2.206 468 A HA 0.137 4.571 4.320 0.190 0.000 0.211 468 A C 1.253 178.774 177.584 -0.106 0.000 1.158 468 A CA 0.063 52.069 52.037 -0.052 0.000 0.761 468 A CB -0.371 18.610 19.000 -0.032 0.000 0.801 468 A HN 0.442 nan 8.150 nan 0.000 0.473 469 R N 0.435 120.812 120.500 -0.204 0.000 2.308 469 R HA 0.370 4.824 4.340 0.190 0.000 0.305 469 R C -0.663 175.432 176.300 -0.342 0.000 1.053 469 R CA -0.602 55.260 56.100 -0.397 0.000 0.957 469 R CB 0.832 30.652 30.300 -0.800 0.000 1.022 469 R HN 0.164 nan 8.270 nan 0.000 0.461 470 I N 5.157 125.588 120.570 -0.232 0.000 2.452 470 I HA 0.124 4.408 4.170 0.190 0.000 0.287 470 I C -1.938 174.018 176.117 -0.268 0.000 1.079 470 I CA -2.794 58.397 61.300 -0.181 0.000 1.387 470 I CB 0.337 38.278 38.000 -0.099 0.000 1.404 470 I HN 0.267 nan 8.210 nan 0.000 0.522 471 P HA 0.061 nan 4.420 nan 0.000 0.268 471 P C -0.159 176.903 177.300 -0.397 0.000 1.205 471 P CA 0.249 63.023 63.100 -0.543 0.000 0.771 471 P CB 0.339 31.345 31.700 -1.157 0.000 0.858 472 H N 2.238 121.251 119.070 -0.095 0.000 2.546 472 H HA 0.230 4.900 4.556 0.189 0.000 0.365 472 H C -1.948 173.410 175.328 0.050 0.000 1.220 472 H CA -1.823 54.201 56.048 -0.041 0.000 1.386 472 H CB -0.414 29.305 29.762 -0.070 0.000 1.510 472 H HN 0.238 nan 8.280 nan 0.000 0.591 473 P HA -0.095 nan 4.420 nan 0.000 0.265 473 P C -0.016 177.379 177.300 0.158 0.000 1.187 473 P CA 0.273 63.389 63.100 0.027 0.000 0.766 473 P CB 0.121 31.794 31.700 -0.045 0.000 0.820 474 F N 4.455 124.425 119.950 0.032 0.000 2.589 474 F HA 0.062 4.704 4.527 0.192 0.000 0.352 474 F C -1.128 174.707 175.800 0.058 0.000 1.168 474 F CA -1.483 56.552 58.000 0.059 0.000 1.353 474 F CB -1.014 37.958 39.000 -0.046 0.000 1.116 474 F HN 0.331 nan 8.300 nan 0.000 0.608 475 P HA 0.245 nan 4.420 nan 0.000 0.307 475 P C -1.090 176.300 177.300 0.150 0.000 1.306 475 P CA -0.405 62.830 63.100 0.224 0.000 0.742 475 P CB 0.897 32.748 31.700 0.251 0.000 1.349 476 R N -1.144 119.408 120.500 0.086 0.000 2.771 476 R HA 0.737 5.191 4.340 0.190 0.000 0.274 476 R C -1.400 174.857 176.300 -0.072 0.000 0.987 476 R CA -1.141 54.983 56.100 0.041 0.000 0.908 476 R CB 0.827 31.140 30.300 0.021 0.000 1.213 476 R HN 0.270 nan 8.270 nan 0.000 0.468 477 L N 1.594 122.730 121.223 -0.145 0.000 2.307 477 L HA 0.529 4.983 4.340 0.190 0.000 0.284 477 L C -0.696 176.052 176.870 -0.204 0.000 1.023 477 L CA -0.440 54.187 54.840 -0.355 0.000 0.810 477 L CB 1.418 43.103 42.059 -0.622 0.000 1.231 477 L HN 0.796 nan 8.230 nan 0.000 0.423 478 R N 5.513 125.898 120.500 -0.192 0.000 2.435 478 R HA 0.586 5.041 4.340 0.190 0.000 0.308 478 R C -1.676 174.561 176.300 -0.105 0.000 0.975 478 R CA -0.564 55.471 56.100 -0.108 0.000 0.867 478 R CB 0.828 31.090 30.300 -0.064 0.000 1.171 478 R HN 0.759 nan 8.270 nan 0.000 0.470 479 L N 2.900 124.083 121.223 -0.066 0.000 2.357 479 L HA 0.308 4.762 4.340 0.190 0.000 0.273 479 L C 0.409 177.317 176.870 0.064 0.000 1.080 479 L CA -1.040 53.803 54.840 0.005 0.000 0.803 479 L CB 1.116 43.203 42.059 0.046 0.000 1.174 479 L HN 0.633 nan 8.230 nan 0.000 0.443 480 N N 4.370 123.131 118.700 0.101 0.000 2.417 480 N HA -0.016 4.838 4.740 0.190 0.000 0.272 480 N C -1.581 173.961 175.510 0.053 0.000 1.304 480 N CA -1.229 51.856 53.050 0.058 0.000 0.906 480 N CB 0.722 39.230 38.487 0.035 0.000 1.135 480 N HN 0.317 nan 8.380 nan 0.000 0.483 481 P HA -0.059 nan 4.420 nan 0.000 0.230 481 P C 0.020 177.309 177.300 -0.017 0.000 1.158 481 P CA 0.750 63.861 63.100 0.018 0.000 0.769 481 P CB 0.435 32.144 31.700 0.014 0.000 0.807 482 D N -0.245 120.131 120.400 -0.040 0.000 2.312 482 D HA -0.014 4.740 4.640 0.190 0.000 0.211 482 D C 0.965 177.190 176.300 -0.126 0.000 0.964 482 D CA 0.546 54.506 54.000 -0.068 0.000 0.877 482 D CB -0.111 40.652 40.800 -0.061 0.000 0.924 482 D HN 0.179 nan 8.370 nan 0.000 0.515 483 I N 1.644 122.092 120.570 -0.203 0.000 2.452 483 I HA 0.037 4.321 4.170 0.190 0.000 0.287 483 I C 1.387 177.314 176.117 -0.317 0.000 1.079 483 I CA 0.252 61.307 61.300 -0.407 0.000 1.387 483 I CB 0.897 38.319 38.000 -0.963 0.000 1.404 483 I HN -0.165 nan 8.210 nan 0.000 0.522 484 R N 3.851 124.204 120.500 -0.246 0.000 2.419 484 R HA 0.237 4.692 4.340 0.190 0.000 0.235 484 R C -0.286 175.948 176.300 -0.111 0.000 0.899 484 R CA 0.051 56.071 56.100 -0.134 0.000 1.048 484 R CB 0.306 30.554 30.300 -0.087 0.000 1.182 484 R HN 0.570 nan 8.270 nan 0.000 0.544 485 N N 0.740 119.343 118.700 -0.162 0.000 2.314 485 N HA 0.200 5.054 4.740 0.190 0.000 0.294 485 N C 0.684 176.152 175.510 -0.070 0.000 1.029 485 N CA -0.295 52.706 53.050 -0.082 0.000 0.845 485 N CB 2.612 41.062 38.487 -0.062 0.000 1.321 485 N HN -0.120 nan 8.380 nan 0.000 0.481 486 I N 1.514 122.137 120.570 0.089 0.000 2.423 486 I HA -0.252 4.033 4.170 0.190 0.000 0.254 486 I C 2.236 178.498 176.117 0.242 0.000 1.151 486 I CA 1.412 62.882 61.300 0.282 0.000 1.421 486 I CB 0.283 38.429 38.000 0.244 0.000 1.079 486 I HN 0.565 nan 8.210 nan 0.000 0.431 487 E N -0.088 120.179 120.200 0.113 0.000 2.418 487 E HA -0.223 4.242 4.350 0.190 0.000 0.197 487 E C 0.780 177.411 176.600 0.053 0.000 1.026 487 E CA 0.966 57.424 56.400 0.096 0.000 0.862 487 E CB -0.353 29.387 29.700 0.067 0.000 0.799 487 E HN 0.507 nan 8.360 nan 0.000 0.518 488 D N 0.266 120.643 120.400 -0.039 0.000 2.348 488 D HA 0.068 4.822 4.640 0.190 0.000 0.211 488 D C -0.213 176.003 176.300 -0.140 0.000 0.998 488 D CA 0.039 53.969 54.000 -0.115 0.000 0.873 488 D CB -0.297 40.384 40.800 -0.199 0.000 0.925 488 D HN 0.086 nan 8.370 nan 0.000 0.524 489 F N 1.690 121.637 119.950 -0.004 0.000 2.578 489 F HA 0.104 4.746 4.527 0.190 0.000 0.376 489 F C 1.661 177.452 175.800 -0.015 0.000 1.085 489 F CA -0.063 57.927 58.000 -0.017 0.000 1.260 489 F CB 0.421 39.407 39.000 -0.023 0.000 1.095 489 F HN -0.253 nan 8.300 nan 0.000 0.573 490 T N 0.725 115.372 114.554 0.154 0.000 2.927 490 T HA 0.387 4.851 4.350 0.190 0.000 0.286 490 T C 1.064 175.800 174.700 0.060 0.000 1.040 490 T CA -0.788 61.361 62.100 0.082 0.000 1.010 490 T CB 1.187 70.076 68.868 0.037 0.000 1.177 490 T HN 0.583 nan 8.240 nan 0.000 0.546 491 I N 0.406 120.985 120.570 0.015 0.000 2.335 491 I HA -0.167 4.118 4.170 0.190 0.000 0.251 491 I C 1.486 177.588 176.117 -0.025 0.000 1.129 491 I CA 1.717 63.004 61.300 -0.022 0.000 1.402 491 I CB -0.147 37.828 38.000 -0.040 0.000 1.069 491 I HN 0.626 nan 8.210 nan 0.000 0.424 492 D N 0.644 121.039 120.400 -0.009 0.000 2.310 492 D HA -0.146 4.608 4.640 0.190 0.000 0.212 492 D C 1.183 177.483 176.300 -0.001 0.000 0.965 492 D CA 0.893 54.886 54.000 -0.012 0.000 0.879 492 D CB -0.222 40.573 40.800 -0.009 0.000 0.921 492 D HN 0.495 nan 8.370 nan 0.000 0.510 493 D N 0.186 120.608 120.400 0.036 0.000 2.349 493 D HA 0.084 4.839 4.640 0.190 0.000 0.215 493 D C 0.563 176.900 176.300 0.060 0.000 1.016 493 D CA 0.188 54.239 54.000 0.086 0.000 0.870 493 D CB 0.963 41.885 40.800 0.202 0.000 0.917 493 D HN 0.285 nan 8.370 nan 0.000 0.524 494 I N 1.407 121.959 120.570 -0.031 0.000 2.464 494 I HA 0.170 4.454 4.170 0.190 0.000 0.277 494 I C -0.769 175.240 176.117 -0.179 0.000 1.040 494 I CA -0.548 60.666 61.300 -0.143 0.000 1.153 494 I CB 2.045 39.927 38.000 -0.196 0.000 1.274 494 I HN -0.414 nan 8.210 nan 0.000 0.469 495 V N 6.737 126.539 119.914 -0.187 0.000 2.448 495 V HA 0.408 4.642 4.120 0.190 0.000 0.295 495 V C -0.001 175.954 176.094 -0.232 0.000 1.025 495 V CA -0.755 61.443 62.300 -0.170 0.000 0.859 495 V CB 2.322 34.084 31.823 -0.101 0.000 0.988 495 V HN 0.315 nan 8.190 nan 0.000 0.431 496 V N 4.866 124.641 119.914 -0.231 0.000 2.370 496 V HA 0.461 4.695 4.120 0.190 0.000 0.279 496 V C 0.019 176.055 176.094 -0.096 0.000 1.029 496 V CA -0.531 61.630 62.300 -0.232 0.000 0.870 496 V CB 1.503 33.151 31.823 -0.292 0.000 0.984 496 V HN 0.821 nan 8.190 nan 0.000 0.451 497 E N 2.918 123.084 120.200 -0.055 0.000 2.202 497 E HA 0.350 4.814 4.350 0.190 0.000 0.272 497 E C -0.502 176.127 176.600 0.049 0.000 0.951 497 E CA -0.462 55.937 56.400 -0.002 0.000 0.813 497 E CB 1.428 31.125 29.700 -0.005 0.000 1.151 497 E HN 0.725 nan 8.360 nan 0.000 0.398 498 D N 0.911 121.344 120.400 0.056 0.000 2.800 498 D HA -0.252 4.502 4.640 0.190 0.000 0.232 498 D C -0.564 175.811 176.300 0.125 0.000 1.137 498 D CA 0.768 54.805 54.000 0.063 0.000 0.718 498 D CB -2.034 38.798 40.800 0.053 0.000 1.084 498 D HN 0.393 nan 8.370 nan 0.000 0.432 499 Y N 0.816 121.106 120.300 -0.016 0.000 2.486 499 Y HA 0.409 5.073 4.550 0.191 0.000 0.348 499 Y C -0.369 175.500 175.900 -0.051 0.000 1.000 499 Y CA -0.644 57.453 58.100 -0.006 0.000 1.253 499 Y CB 0.686 39.144 38.460 -0.004 0.000 1.140 499 Y HN -0.104 nan 8.280 nan 0.000 0.526 500 V N 6.843 126.562 119.914 -0.326 0.000 2.384 500 V HA 0.551 4.785 4.120 0.190 0.000 0.287 500 V C -0.459 175.196 176.094 -0.732 0.000 1.020 500 V CA -0.386 61.585 62.300 -0.547 0.000 0.850 500 V CB 1.249 32.776 31.823 -0.493 0.000 0.987 500 V HN 0.844 nan 8.190 nan 0.000 0.436 501 S N 3.546 118.799 115.700 -0.744 0.000 2.627 501 S HA 0.615 5.199 4.470 0.190 0.000 0.283 501 S C -0.570 173.902 174.600 -0.214 0.000 1.127 501 S CA -0.917 57.041 58.200 -0.404 0.000 0.863 501 S CB 1.625 64.522 63.200 -0.506 0.000 1.121 501 S HN 0.658 nan 8.310 nan 0.000 0.479 502 H N 0.794 119.900 119.070 0.060 0.000 2.703 502 H HA 0.309 4.979 4.556 0.190 0.000 0.377 502 H C -2.276 173.050 175.328 -0.003 0.000 1.392 502 H CA -0.579 55.502 56.048 0.055 0.000 1.458 502 H CB -0.115 29.674 29.762 0.046 0.000 1.529 502 H HN 0.415 nan 8.280 nan 0.000 0.619 503 P HA 0.034 nan 4.420 nan 0.000 0.272 503 P C -2.313 175.028 177.300 0.068 0.000 1.230 503 P CA -0.994 62.146 63.100 0.066 0.000 0.788 503 P CB -0.201 31.533 31.700 0.057 0.000 0.949 504 P HA 0.119 nan 4.420 nan 0.000 0.269 504 P C -0.607 176.714 177.300 0.035 0.000 1.215 504 P CA 0.672 63.801 63.100 0.048 0.000 0.780 504 P CB 0.456 32.180 31.700 0.041 0.000 0.898 505 I N 2.781 123.365 120.570 0.025 0.000 2.411 505 I HA 0.255 4.540 4.170 0.190 0.000 0.284 505 I C -2.195 173.915 176.117 -0.012 0.000 1.012 505 I CA -2.572 58.732 61.300 0.008 0.000 1.119 505 I CB 1.517 39.519 38.000 0.003 0.000 1.261 505 I HN 0.097 nan 8.210 nan 0.000 0.448 506 P HA 0.234 nan 4.420 nan 0.000 0.264 506 P C -0.891 176.381 177.300 -0.047 0.000 1.193 506 P CA 0.256 63.344 63.100 -0.020 0.000 0.763 506 P CB 0.423 32.122 31.700 -0.002 0.000 0.810 507 M N 2.203 121.747 119.600 -0.093 0.000 2.213 507 M HA 0.511 5.105 4.480 0.190 0.000 0.286 507 M C -0.404 175.860 176.300 -0.059 0.000 1.008 507 M CA -0.732 54.459 55.300 -0.181 0.000 0.937 507 M CB 2.507 34.774 32.600 -0.556 0.000 1.600 507 M HN 0.256 nan 8.290 nan 0.000 0.450 508 A N 4.043 126.928 122.820 0.109 0.000 2.340 508 A HA 0.663 5.097 4.320 0.190 0.000 0.268 508 A C -0.357 177.295 177.584 0.114 0.000 1.100 508 A CA -0.430 51.655 52.037 0.080 0.000 0.803 508 A CB 0.700 19.731 19.000 0.051 0.000 1.043 508 A HN 0.941 nan 8.150 nan 0.000 0.488 509 M N 1.891 121.477 119.600 -0.023 0.000 2.249 509 M HA 0.300 4.895 4.480 0.190 0.000 0.351 509 M C -0.356 175.835 176.300 -0.183 0.000 1.180 509 M CA 0.105 55.345 55.300 -0.100 0.000 1.127 509 M CB 0.831 33.344 32.600 -0.144 0.000 1.546 509 M HN 0.702 nan 8.290 nan 0.000 0.461 510 S N 2.591 118.089 115.700 -0.336 0.000 2.509 510 S HA 0.888 5.473 4.470 0.190 0.000 0.297 510 S C -0.681 173.776 174.600 -0.238 0.000 1.118 510 S CA -0.811 57.165 58.200 -0.374 0.000 1.074 510 S CB 1.760 64.493 63.200 -0.778 0.000 1.038 510 S HN 0.798 nan 8.310 nan 0.000 0.498 511 A N 0.000 122.755 122.820 -0.108 0.000 2.254 511 A HA 0.000 4.434 4.320 0.190 0.000 0.244 511 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 511 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486