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 1iax_1_B DATA FIRST_RESID 11 DATA SEQUENCE ILSKLATNEX XXXXSPYFDG WKAYDSDPFH PLKNPNGVIQ MGLAENQLCL DATA SEQUENCE DLIEDWIKRN PKGSIXXXXX XSFKAIANFQ DYHGLPEFRK AIAKFMEKTR DATA SEQUENCE GGRVRFDPER VVMAGGATGA NETIIFCLAD PGDAFLVPSP YYPAFNRDLR DATA SEQUENCE WRTGVQLIPI HCESSNNFKI TSKAVKEAYE NAQKSNIKVK GLILTNPSNP DATA SEQUENCE LGTTLDKDTL KSVLSFTNQH NIHLVCDEIY AATVFDTPQF VSIAEILDEQ DATA SEQUENCE EMTYCNKDLV HIVYSLSKDM GLPGFRVGII YSFNDDVVNC ARKMSSFGLV DATA SEQUENCE STQTQYFLAA MLSDEKFVDN FLRESAMRLG KRHKHFTNGL EVVGIKCLKN DATA SEQUENCE NAGLFCWMDL RPLLRESTFD SEMSLWRVII NDVKLNVSPG SSFECQEPGW DATA SEQUENCE FRVCFANMDD GTVDIALARI RRFVGVEK 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.123 176.117 0.010 0.000 1.063 11 I CA 0.000 61.305 61.300 0.009 0.000 1.566 11 I CB 0.000 38.004 38.000 0.007 0.000 1.214 12 L N 3.715 124.947 121.223 0.014 0.000 2.375 12 L HA 0.574 4.915 4.340 0.003 0.000 0.268 12 L C 1.215 178.096 176.870 0.017 0.000 1.058 12 L CA -0.590 54.260 54.840 0.017 0.000 0.803 12 L CB 2.035 44.109 42.059 0.026 0.000 1.212 12 L HN 0.914 nan 8.230 nan 0.000 0.451 13 S N 0.889 116.597 115.700 0.013 0.000 2.592 13 S HA 0.012 4.484 4.470 0.003 0.000 0.256 13 S C 0.851 175.468 174.600 0.029 0.000 1.369 13 S CA -0.103 58.101 58.200 0.008 0.000 0.984 13 S CB 0.561 63.752 63.200 -0.014 0.000 0.919 13 S HN 0.636 nan 8.310 nan 0.000 0.576 14 K N 0.134 120.551 120.400 0.028 0.000 2.097 14 K HA 0.041 4.362 4.320 0.003 0.000 0.205 14 K C 2.058 178.719 176.600 0.102 0.000 1.050 14 K CA 1.250 57.569 56.287 0.053 0.000 0.938 14 K CB -0.578 31.948 32.500 0.044 0.000 0.718 14 K HN 0.510 nan 8.250 nan 0.000 0.442 15 L N 0.599 121.878 121.223 0.093 0.000 1.970 15 L HA -0.224 4.118 4.340 0.003 0.000 0.212 15 L C 2.621 179.691 176.870 0.333 0.000 1.071 15 L CA 1.520 56.488 54.840 0.214 0.000 0.751 15 L CB -0.649 41.348 42.059 -0.103 0.000 0.889 15 L HN 0.214 nan 8.230 nan 0.000 0.432 16 A N -1.410 121.524 122.820 0.189 0.000 1.968 16 A HA -0.180 4.142 4.320 0.003 0.000 0.217 16 A C 2.370 180.030 177.584 0.127 0.000 1.169 16 A CA 2.074 54.221 52.037 0.183 0.000 0.638 16 A CB -0.735 18.326 19.000 0.102 0.000 0.812 16 A HN 0.367 nan 8.150 nan 0.000 0.446 17 T N 0.395 115.007 114.554 0.097 0.000 2.867 17 T HA -0.062 4.289 4.350 0.003 0.000 0.268 17 T C 0.996 175.733 174.700 0.062 0.000 1.057 17 T CA 1.163 63.301 62.100 0.065 0.000 1.136 17 T CB -0.458 68.439 68.868 0.048 0.000 0.874 17 T HN 0.440 nan 8.240 nan 0.000 0.466 18 N N 2.516 121.270 118.700 0.089 0.000 2.484 18 N HA 0.160 4.902 4.740 0.003 0.000 0.245 18 N C -0.166 175.358 175.510 0.024 0.000 1.184 18 N CA 0.268 53.354 53.050 0.061 0.000 0.884 18 N CB 0.198 38.735 38.487 0.083 0.000 1.182 18 N HN 0.670 nan 8.380 nan 0.000 0.493 26 P HA 0.303 nan 4.420 nan 0.000 0.220 26 P C 0.492 177.837 177.300 0.075 0.000 1.051 26 P CA 0.284 63.393 63.100 0.015 0.000 1.049 26 P CB 0.029 31.575 31.700 -0.256 0.000 0.926 27 Y N -0.623 119.710 120.300 0.054 0.000 2.578 27 Y HA 0.164 4.715 4.550 0.002 0.000 0.297 27 Y C 1.512 177.388 175.900 -0.040 0.000 1.176 27 Y CA 0.202 58.219 58.100 -0.139 0.000 1.315 27 Y CB -1.082 37.103 38.460 -0.458 0.000 1.031 27 Y HN -0.120 nan 8.280 nan 0.000 0.524 28 F N -0.739 119.399 119.950 0.315 0.000 2.765 28 F HA 0.037 4.565 4.527 0.002 0.000 0.302 28 F C 1.513 177.558 175.800 0.409 0.000 1.111 28 F CA -0.051 58.151 58.000 0.337 0.000 1.359 28 F CB -0.082 39.051 39.000 0.222 0.000 1.097 28 F HN -0.035 nan 8.300 nan 0.000 0.577 29 D N 0.397 121.124 120.400 0.545 0.000 2.116 29 D HA -0.177 4.464 4.640 0.003 0.000 0.193 29 D C 2.547 178.943 176.300 0.160 0.000 0.998 29 D CA 1.711 55.889 54.000 0.296 0.000 0.836 29 D CB -0.631 40.280 40.800 0.185 0.000 0.951 29 D HN 0.305 nan 8.370 nan 0.000 0.449 30 G N -0.418 108.490 108.800 0.180 0.000 2.448 30 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 30 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 30 G C 1.477 176.574 174.900 0.329 0.000 1.135 30 G CA 0.194 45.365 45.100 0.119 0.000 0.784 30 G HN 0.323 nan 8.290 nan 0.000 0.543 31 W N 1.166 122.601 121.300 0.225 0.000 2.317 31 W HA -0.111 4.551 4.660 0.002 0.000 0.318 31 W C 2.400 179.061 176.519 0.237 0.000 1.227 31 W CA 1.604 59.095 57.345 0.243 0.000 1.269 31 W CB 0.114 29.764 29.460 0.316 0.000 1.155 31 W HN 0.226 nan 8.180 nan 0.000 0.484 32 K N 0.104 120.616 120.400 0.187 0.000 2.186 32 K HA -0.040 4.281 4.320 0.003 0.000 0.202 32 K C 2.159 178.749 176.600 -0.017 0.000 1.052 32 K CA 0.944 57.239 56.287 0.012 0.000 0.965 32 K CB -0.270 32.277 32.500 0.080 0.000 0.746 32 K HN 0.041 nan 8.250 nan 0.000 0.457 33 A N 0.854 123.693 122.820 0.031 0.000 1.917 33 A HA -0.234 4.088 4.320 0.003 0.000 0.219 33 A C 2.011 179.587 177.584 -0.012 0.000 1.182 33 A CA 1.555 53.587 52.037 -0.008 0.000 0.633 33 A CB -0.859 18.124 19.000 -0.028 0.000 0.819 33 A HN 0.562 nan 8.150 nan 0.000 0.448 34 Y N 1.262 121.503 120.300 -0.098 0.000 2.060 34 Y HA -0.208 4.343 4.550 0.002 0.000 0.276 34 Y C 1.976 177.782 175.900 -0.156 0.000 1.127 34 Y CA 2.040 60.069 58.100 -0.119 0.000 1.104 34 Y CB -0.507 37.857 38.460 -0.160 0.000 0.983 34 Y HN 0.366 nan 8.280 nan 0.000 0.483 35 D N -0.464 119.723 120.400 -0.355 0.000 2.239 35 D HA -0.177 4.465 4.640 0.003 0.000 0.202 35 D C 1.916 178.036 176.300 -0.300 0.000 0.993 35 D CA 1.777 55.541 54.000 -0.395 0.000 0.874 35 D CB -0.302 40.317 40.800 -0.302 0.000 0.922 35 D HN 0.315 nan 8.370 nan 0.000 0.464 36 S N -0.394 115.177 115.700 -0.215 0.000 2.593 36 S HA -0.008 4.464 4.470 0.003 0.000 0.217 36 S C 0.307 174.813 174.600 -0.156 0.000 0.966 36 S CA -0.066 58.043 58.200 -0.151 0.000 0.914 36 S CB 0.463 63.608 63.200 -0.092 0.000 0.776 36 S HN 0.166 nan 8.310 nan 0.000 0.523 37 D N 0.614 120.880 120.400 -0.223 0.000 4.082 37 D HA 0.082 4.724 4.640 0.003 0.000 0.255 37 D C -3.027 173.137 176.300 -0.226 0.000 1.427 37 D CA -0.840 53.058 54.000 -0.170 0.000 0.804 37 D CB 0.571 41.317 40.800 -0.091 0.000 1.364 37 D HN 0.031 nan 8.370 nan 0.000 0.809 38 P HA 0.106 nan 4.420 nan 0.000 0.267 38 P C 0.054 177.313 177.300 -0.069 0.000 1.205 38 P CA -0.336 62.438 63.100 -0.544 0.000 0.765 38 P CB 0.233 31.475 31.700 -0.763 0.000 0.828 39 F N 4.899 124.875 119.950 0.043 0.000 2.529 39 F HA 0.239 4.767 4.527 0.003 0.000 0.365 39 F C 0.006 175.894 175.800 0.147 0.000 1.102 39 F CA 0.510 58.566 58.000 0.093 0.000 1.271 39 F CB 0.298 39.369 39.000 0.118 0.000 1.120 39 F HN 0.465 nan 8.300 nan 0.000 0.579 40 H N 7.248 125.682 119.070 -1.059 0.000 3.083 40 H HA 0.285 4.843 4.556 0.002 0.000 0.339 40 H C -2.247 172.517 175.328 -0.941 0.000 1.020 40 H CA -1.769 53.801 56.048 -0.796 0.000 1.360 40 H CB 1.891 31.450 29.762 -0.339 0.000 1.811 40 H HN 0.297 nan 8.280 nan 0.000 0.493 41 P HA -0.233 nan 4.420 nan 0.000 0.218 41 P C 0.888 177.942 177.300 -0.410 0.000 1.150 41 P CA 1.173 63.890 63.100 -0.638 0.000 0.841 41 P CB 0.803 32.272 31.700 -0.385 0.000 0.784 42 L N -1.636 119.324 121.223 -0.438 0.000 2.547 42 L HA 0.218 4.559 4.340 0.003 0.000 0.218 42 L C 2.384 179.303 176.870 0.082 0.000 1.048 42 L CA 1.391 56.189 54.840 -0.071 0.000 0.859 42 L CB -0.361 41.711 42.059 0.021 0.000 1.128 42 L HN -0.258 nan 8.230 nan 0.000 0.483 43 K N -0.678 119.924 120.400 0.338 0.000 2.262 43 K HA 0.108 4.429 4.320 0.003 0.000 0.200 43 K C 0.131 176.723 176.600 -0.014 0.000 1.049 43 K CA 0.661 57.004 56.287 0.093 0.000 0.979 43 K CB 0.229 32.690 32.500 -0.065 0.000 0.773 43 K HN 0.063 nan 8.250 nan 0.000 0.474 44 N N -0.306 118.357 118.700 -0.062 0.000 2.805 44 N HA 0.066 4.807 4.740 0.003 0.000 0.216 44 N C -2.577 172.846 175.510 -0.145 0.000 1.447 44 N CA -1.042 51.959 53.050 -0.081 0.000 0.785 44 N CB 0.927 39.374 38.487 -0.067 0.000 1.458 44 N HN -0.206 nan 8.380 nan 0.000 0.547 45 P HA -0.036 nan 4.420 nan 0.000 0.234 45 P C 0.114 177.583 177.300 0.281 0.000 1.162 45 P CA 0.964 64.058 63.100 -0.011 0.000 0.759 45 P CB 0.324 32.035 31.700 0.017 0.000 0.813 46 N N -0.765 118.049 118.700 0.190 0.000 2.159 46 N HA 0.143 4.884 4.740 0.003 0.000 0.217 46 N C 0.917 176.532 175.510 0.174 0.000 1.223 46 N CA -0.108 53.051 53.050 0.181 0.000 0.896 46 N CB 0.275 38.814 38.487 0.086 0.000 1.064 46 N HN -0.098 nan 8.380 nan 0.000 0.518 47 G N -0.098 108.828 108.800 0.209 0.000 2.683 47 G HA2 0.239 4.200 3.960 0.003 0.000 0.260 47 G HA3 0.239 4.200 3.960 0.003 0.000 0.260 47 G C -0.297 174.728 174.900 0.208 0.000 1.238 47 G CA -0.423 44.768 45.100 0.152 0.000 0.934 47 G HN 0.046 nan 8.290 nan 0.000 0.534 48 V N 0.459 120.461 119.914 0.146 0.000 2.585 48 V HA 0.079 4.200 4.120 0.003 0.000 0.296 48 V C 0.644 176.930 176.094 0.319 0.000 1.035 48 V CA 0.254 62.659 62.300 0.176 0.000 1.084 48 V CB 0.768 32.691 31.823 0.167 0.000 0.953 48 V HN 0.407 nan 8.190 nan 0.000 0.483 49 I N 3.943 124.605 120.570 0.154 0.000 2.304 49 I HA 0.193 4.364 4.170 0.003 0.000 0.291 49 I C 0.393 176.522 176.117 0.020 0.000 1.018 49 I CA -0.425 60.928 61.300 0.088 0.000 1.260 49 I CB 1.366 39.267 38.000 -0.164 0.000 1.390 49 I HN 0.645 nan 8.210 nan 0.000 0.475 50 Q N 7.560 127.301 119.800 -0.098 0.000 2.257 50 Q HA 0.078 4.419 4.340 0.003 0.000 0.273 50 Q C -0.239 175.674 176.000 -0.145 0.000 1.153 50 Q CA 1.211 56.787 55.803 -0.379 0.000 0.922 50 Q CB 0.423 28.675 28.738 -0.810 0.000 1.242 50 Q HN 0.628 nan 8.270 nan 0.000 0.409 51 M N 2.761 122.324 119.600 -0.062 0.000 2.603 51 M HA 0.293 4.774 4.480 0.003 0.000 0.380 51 M C 0.818 177.146 176.300 0.047 0.000 1.158 51 M CA 0.106 55.394 55.300 -0.020 0.000 0.921 51 M CB 1.192 33.784 32.600 -0.013 0.000 1.417 51 M HN 0.705 nan 8.290 nan 0.000 0.523 52 G N 0.459 109.307 108.800 0.081 0.000 3.044 52 G HA2 0.332 4.294 3.960 0.003 0.000 0.223 52 G HA3 0.332 4.294 3.960 0.003 0.000 0.223 52 G C 0.359 175.331 174.900 0.120 0.000 1.123 52 G CA -0.084 45.103 45.100 0.145 0.000 0.765 52 G HN 0.228 nan 8.290 nan 0.000 0.546 53 L N 1.702 122.991 121.223 0.110 0.000 2.282 53 L HA 0.566 4.908 4.340 0.003 0.000 0.288 53 L C 0.317 177.246 176.870 0.099 0.000 1.033 53 L CA -0.930 53.976 54.840 0.109 0.000 0.807 53 L CB 2.015 44.162 42.059 0.146 0.000 1.209 53 L HN 0.031 nan 8.230 nan 0.000 0.423 54 A N 4.063 126.962 122.820 0.132 0.000 2.906 54 A HA 0.305 4.627 4.320 0.003 0.000 0.289 54 A C 0.097 177.774 177.584 0.155 0.000 1.675 54 A CA -0.149 52.013 52.037 0.209 0.000 1.372 54 A CB -0.489 18.730 19.000 0.364 0.000 1.091 54 A HN 0.772 nan 8.150 nan 0.000 0.579 55 E N 0.976 121.235 120.200 0.098 0.000 2.227 55 E HA 0.292 4.644 4.350 0.003 0.000 0.268 55 E C -0.769 175.870 176.600 0.064 0.000 0.907 55 E CA -0.867 55.577 56.400 0.073 0.000 0.786 55 E CB 1.482 31.223 29.700 0.068 0.000 1.191 55 E HN 0.481 nan 8.360 nan 0.000 0.411 56 N N 2.168 120.905 118.700 0.062 0.000 2.696 56 N HA 0.085 4.826 4.740 0.003 0.000 0.246 56 N C -0.689 174.870 175.510 0.082 0.000 1.057 56 N CA 0.019 53.114 53.050 0.074 0.000 0.867 56 N CB 0.837 39.372 38.487 0.080 0.000 1.141 56 N HN 0.473 nan 8.380 nan 0.000 0.517 57 Q N 2.505 122.356 119.800 0.084 0.000 2.219 57 Q HA 0.248 4.589 4.340 0.003 0.000 0.209 57 Q C 1.337 177.398 176.000 0.101 0.000 0.854 57 Q CA -0.085 55.772 55.803 0.089 0.000 0.960 57 Q CB 0.915 29.702 28.738 0.081 0.000 1.116 57 Q HN 0.544 nan 8.270 nan 0.000 0.500 58 L N -0.514 120.770 121.223 0.101 0.000 2.353 58 L HA -0.115 4.227 4.340 0.003 0.000 0.220 58 L C 1.160 178.094 176.870 0.107 0.000 1.133 58 L CA 0.605 55.500 54.840 0.092 0.000 0.798 58 L CB 0.160 42.262 42.059 0.073 0.000 0.922 58 L HN 0.312 nan 8.230 nan 0.000 0.445 59 C N -0.823 118.570 119.300 0.155 0.000 2.969 59 C HA 0.232 4.694 4.460 0.003 0.000 0.260 59 C C 1.956 177.118 174.990 0.288 0.000 1.618 59 C CA -0.660 58.503 59.018 0.243 0.000 1.774 59 C CB -0.418 27.513 27.740 0.319 0.000 3.063 59 C HN 0.392 nan 8.230 nan 0.000 0.506 60 L N 1.418 122.753 121.223 0.186 0.000 2.156 60 L HA -0.082 4.259 4.340 0.003 0.000 0.208 60 L C 2.577 179.541 176.870 0.157 0.000 1.095 60 L CA 1.682 56.609 54.840 0.145 0.000 0.770 60 L CB -0.292 41.825 42.059 0.096 0.000 0.914 60 L HN 0.490 nan 8.230 nan 0.000 0.439 61 D N 0.634 121.127 120.400 0.154 0.000 2.133 61 D HA -0.264 4.377 4.640 0.003 0.000 0.195 61 D C 2.094 178.508 176.300 0.189 0.000 0.997 61 D CA 1.511 55.600 54.000 0.147 0.000 0.840 61 D CB -0.638 40.239 40.800 0.128 0.000 0.947 61 D HN 0.329 nan 8.370 nan 0.000 0.452 62 L N -0.131 121.241 121.223 0.248 0.000 2.141 62 L HA -0.045 4.296 4.340 0.003 0.000 0.209 62 L C 2.766 179.862 176.870 0.378 0.000 1.094 62 L CA 0.638 55.682 54.840 0.340 0.000 0.763 62 L CB -0.227 42.098 42.059 0.442 0.000 0.908 62 L HN 0.008 nan 8.230 nan 0.000 0.437 63 I N -0.652 120.086 120.570 0.281 0.000 2.406 63 I HA -0.190 3.982 4.170 0.003 0.000 0.249 63 I C 2.295 178.544 176.117 0.221 0.000 1.122 63 I CA 0.941 62.358 61.300 0.194 0.000 1.431 63 I CB -0.165 37.889 38.000 0.091 0.000 1.087 63 I HN 0.275 nan 8.210 nan 0.000 0.424 64 E N 1.026 121.338 120.200 0.187 0.000 2.051 64 E HA -0.227 4.125 4.350 0.003 0.000 0.192 64 E C 1.685 178.373 176.600 0.148 0.000 0.991 64 E CA 1.305 57.800 56.400 0.158 0.000 0.799 64 E CB -0.089 29.683 29.700 0.121 0.000 0.748 64 E HN 0.427 nan 8.360 nan 0.000 0.449 65 D N 0.046 120.542 120.400 0.159 0.000 2.158 65 D HA -0.194 4.448 4.640 0.003 0.000 0.197 65 D C 1.576 177.938 176.300 0.103 0.000 0.995 65 D CA 0.930 55.008 54.000 0.130 0.000 0.846 65 D CB -0.270 40.629 40.800 0.165 0.000 0.941 65 D HN 0.272 nan 8.370 nan 0.000 0.456 66 W N 1.570 122.843 121.300 -0.045 0.000 2.408 66 W HA -0.035 4.627 4.660 0.003 0.000 0.311 66 W C 2.239 178.677 176.519 -0.136 0.000 1.190 66 W CA 0.800 58.037 57.345 -0.179 0.000 1.321 66 W CB -0.395 28.751 29.460 -0.524 0.000 1.143 66 W HN -0.176 nan 8.180 nan 0.000 0.501 67 I N 0.957 121.640 120.570 0.187 0.000 2.623 67 I HA -0.337 3.835 4.170 0.003 0.000 0.261 67 I C 2.022 178.098 176.117 -0.069 0.000 1.204 67 I CA 1.240 62.620 61.300 0.133 0.000 1.444 67 I CB -0.598 37.593 38.000 0.318 0.000 1.094 67 I HN 0.089 nan 8.210 nan 0.000 0.451 68 K N 1.146 121.493 120.400 -0.088 0.000 2.035 68 K HA -0.040 4.281 4.320 0.003 0.000 0.213 68 K C 2.238 178.729 176.600 -0.181 0.000 1.027 68 K CA 1.163 57.395 56.287 -0.091 0.000 0.950 68 K CB -0.163 32.315 32.500 -0.038 0.000 0.790 68 K HN 0.296 nan 8.250 nan 0.000 0.448 69 R N 0.604 120.984 120.500 -0.199 0.000 2.090 69 R HA 0.072 4.413 4.340 0.003 0.000 0.219 69 R C 1.064 177.163 176.300 -0.336 0.000 1.100 69 R CA 0.997 56.969 56.100 -0.212 0.000 0.991 69 R CB -0.408 29.821 30.300 -0.119 0.000 0.893 69 R HN 0.110 nan 8.270 nan 0.000 0.443 70 N N 2.240 120.628 118.700 -0.521 0.000 2.802 70 N HA 0.134 4.876 4.740 0.003 0.000 0.288 70 N C -2.080 172.757 175.510 -1.122 0.000 1.268 70 N CA -1.317 51.351 53.050 -0.636 0.000 1.035 70 N CB 0.649 38.915 38.487 -0.369 0.000 1.353 70 N HN 0.297 nan 8.380 nan 0.000 0.522 71 P HA 0.112 nan 4.420 nan 0.000 0.268 71 P C 0.314 177.268 177.300 -0.577 0.000 1.272 71 P CA 0.485 63.250 63.100 -0.558 0.000 0.773 71 P CB 0.740 32.244 31.700 -0.327 0.000 1.799 72 K N -2.061 118.113 120.400 -0.377 0.000 2.266 72 K HA 0.395 4.716 4.320 0.003 0.000 0.209 72 K C 1.724 178.235 176.600 -0.148 0.000 1.065 72 K CA 0.958 57.116 56.287 -0.215 0.000 0.946 72 K CB -0.930 31.520 32.500 -0.083 0.000 1.069 72 K HN 0.362 nan 8.250 nan 0.000 0.472 73 G N 1.383 110.132 108.800 -0.085 0.000 5.353 73 G HA2 -0.376 3.586 3.960 0.003 0.000 0.283 73 G HA3 -0.376 3.586 3.960 0.003 0.000 0.283 73 G C 0.315 175.382 174.900 0.278 0.000 1.457 73 G CA 0.439 45.572 45.100 0.055 0.000 0.951 73 G HN 0.766 nan 8.290 nan 0.000 0.731 74 S N 1.460 117.384 115.700 0.374 0.000 2.579 74 S HA 0.689 5.161 4.470 0.003 0.000 0.275 74 S C 0.470 175.204 174.600 0.223 0.000 1.345 74 S CA 0.095 58.538 58.200 0.405 0.000 1.031 74 S CB 1.620 65.082 63.200 0.438 0.000 0.892 74 S HN 0.742 nan 8.310 nan 0.000 0.529 83 F N 3.626 123.502 119.950 -0.122 0.000 2.075 83 F HA 0.127 4.656 4.527 0.003 0.000 0.297 83 F C 2.142 177.895 175.800 -0.079 0.000 1.113 83 F CA 2.094 60.015 58.000 -0.131 0.000 1.218 83 F CB -0.273 38.671 39.000 -0.095 0.000 0.984 83 F HN 0.127 nan 8.300 nan 0.000 0.472 84 K N 0.337 120.802 120.400 0.108 0.000 2.089 84 K HA -0.269 4.052 4.320 0.003 0.000 0.210 84 K C 2.288 178.837 176.600 -0.085 0.000 1.048 84 K CA 1.518 57.818 56.287 0.022 0.000 0.926 84 K CB -0.723 31.828 32.500 0.085 0.000 0.714 84 K HN 0.427 nan 8.250 nan 0.000 0.448 85 A N 2.069 124.857 122.820 -0.054 0.000 1.845 85 A HA -0.172 4.149 4.320 0.003 0.000 0.215 85 A C 2.195 179.760 177.584 -0.031 0.000 1.195 85 A CA 1.838 53.870 52.037 -0.008 0.000 0.616 85 A CB -0.809 18.207 19.000 0.026 0.000 0.832 85 A HN 0.450 nan 8.150 nan 0.000 0.443 86 I N -2.722 117.747 120.570 -0.168 0.000 2.493 86 I HA -0.018 4.154 4.170 0.003 0.000 0.254 86 I C 2.356 178.319 176.117 -0.256 0.000 1.160 86 I CA 1.318 62.498 61.300 -0.200 0.000 1.445 86 I CB -0.610 37.207 38.000 -0.304 0.000 1.086 86 I HN 0.200 nan 8.210 nan 0.000 0.433 87 A N 1.327 123.869 122.820 -0.463 0.000 1.968 87 A HA -0.159 4.163 4.320 0.003 0.000 0.217 87 A C 2.143 179.617 177.584 -0.184 0.000 1.169 87 A CA 1.780 53.528 52.037 -0.483 0.000 0.638 87 A CB -0.856 17.647 19.000 -0.829 0.000 0.812 87 A HN 0.638 nan 8.150 nan 0.000 0.446 88 N N -2.240 116.401 118.700 -0.099 0.000 2.282 88 N HA 0.124 4.865 4.740 0.003 0.000 0.185 88 N C -0.335 175.179 175.510 0.008 0.000 1.099 88 N CA -0.423 52.605 53.050 -0.036 0.000 0.878 88 N CB 0.179 38.647 38.487 -0.032 0.000 0.993 88 N HN 0.356 nan 8.380 nan 0.000 0.481 89 F N 2.870 122.765 119.950 -0.092 0.000 2.538 89 F HA 0.011 4.539 4.527 0.002 0.000 0.371 89 F C 0.686 176.457 175.800 -0.047 0.000 1.087 89 F CA 0.576 58.540 58.000 -0.060 0.000 1.250 89 F CB 0.589 39.560 39.000 -0.048 0.000 1.110 89 F HN 0.139 nan 8.300 nan 0.000 0.570 90 Q N 3.762 123.413 119.800 -0.249 0.000 2.155 90 Q HA 0.166 4.508 4.340 0.003 0.000 0.278 90 Q C -1.163 174.744 176.000 -0.155 0.000 0.851 90 Q CA -0.531 55.245 55.803 -0.046 0.000 1.052 90 Q CB 0.019 28.731 28.738 -0.044 0.000 1.307 90 Q HN 0.604 nan 8.270 nan 0.000 0.403 91 D N 0.757 120.946 120.400 -0.352 0.000 2.264 91 D HA 0.096 4.737 4.640 0.003 0.000 0.250 91 D C 0.261 176.721 176.300 0.266 0.000 1.113 91 D CA -0.372 53.505 54.000 -0.204 0.000 0.871 91 D CB 0.734 41.318 40.800 -0.361 0.000 1.167 91 D HN 0.352 nan 8.370 nan 0.000 0.447 92 Y N 1.875 122.256 120.300 0.134 0.000 2.736 92 Y HA -0.188 4.364 4.550 0.003 0.000 0.298 92 Y C 1.409 177.355 175.900 0.077 0.000 1.156 92 Y CA 0.098 58.245 58.100 0.079 0.000 1.384 92 Y CB 0.099 38.547 38.460 -0.019 0.000 0.976 92 Y HN 0.541 nan 8.280 nan 0.000 0.556 93 H N -0.955 118.281 119.070 0.277 0.000 2.553 93 H HA 0.249 4.806 4.556 0.003 0.000 0.276 93 H C 1.472 176.976 175.328 0.294 0.000 0.979 93 H CA 0.481 56.678 56.048 0.248 0.000 1.268 93 H CB 0.144 30.027 29.762 0.202 0.000 1.450 93 H HN 0.342 nan 8.280 nan 0.000 0.527 94 G N 0.239 109.345 108.800 0.511 0.000 2.760 94 G HA2 -0.251 3.710 3.960 0.003 0.000 0.246 94 G HA3 -0.251 3.710 3.960 0.003 0.000 0.246 94 G C -0.586 174.340 174.900 0.043 0.000 1.359 94 G CA -0.429 44.849 45.100 0.296 0.000 0.861 94 G HN 0.236 nan 8.290 nan 0.000 0.541 95 L N 1.261 122.317 121.223 -0.278 0.000 2.410 95 L HA 0.177 4.519 4.340 0.003 0.000 0.273 95 L C -0.874 176.011 176.870 0.025 0.000 1.144 95 L CA -1.307 53.344 54.840 -0.314 0.000 0.863 95 L CB 1.040 42.935 42.059 -0.274 0.000 1.140 95 L HN 0.378 nan 8.230 nan 0.000 0.463 96 P HA -0.222 nan 4.420 nan 0.000 0.216 96 P C 0.989 178.336 177.300 0.078 0.000 1.157 96 P CA 1.277 64.432 63.100 0.091 0.000 0.880 96 P CB 0.295 32.039 31.700 0.074 0.000 0.791 97 E N -1.765 118.465 120.200 0.050 0.000 2.160 97 E HA -0.183 4.168 4.350 0.003 0.000 0.195 97 E C 1.703 178.343 176.600 0.065 0.000 0.991 97 E CA 0.853 57.272 56.400 0.032 0.000 0.810 97 E CB -1.228 28.464 29.700 -0.013 0.000 0.742 97 E HN 0.254 nan 8.360 nan 0.000 0.466 98 F N 1.588 121.515 119.950 -0.038 0.000 2.026 98 F HA -0.183 4.345 4.527 0.002 0.000 0.296 98 F C 2.099 177.914 175.800 0.025 0.000 1.133 98 F CA 1.738 59.730 58.000 -0.014 0.000 1.188 98 F CB -0.300 38.694 39.000 -0.011 0.000 0.968 98 F HN -0.158 nan 8.300 nan 0.000 0.476 99 R N 0.360 120.855 120.500 -0.009 0.000 2.113 99 R HA -0.223 4.119 4.340 0.003 0.000 0.244 99 R C 2.226 178.479 176.300 -0.077 0.000 1.142 99 R CA 2.237 58.296 56.100 -0.069 0.000 0.953 99 R CB -0.444 29.911 30.300 0.091 0.000 0.860 99 R HN 0.338 nan 8.270 nan 0.000 0.438 100 K N 0.072 120.459 120.400 -0.021 0.000 2.026 100 K HA -0.109 4.212 4.320 0.003 0.000 0.208 100 K C 2.221 178.798 176.600 -0.037 0.000 1.048 100 K CA 1.462 57.745 56.287 -0.006 0.000 0.929 100 K CB -0.207 32.302 32.500 0.014 0.000 0.713 100 K HN 0.169 nan 8.250 nan 0.000 0.439 101 A N 1.674 124.450 122.820 -0.074 0.000 1.877 101 A HA -0.161 4.161 4.320 0.003 0.000 0.216 101 A C 2.117 179.649 177.584 -0.086 0.000 1.186 101 A CA 1.295 53.288 52.037 -0.074 0.000 0.620 101 A CB -0.514 18.430 19.000 -0.092 0.000 0.822 101 A HN 0.103 nan 8.150 nan 0.000 0.443 102 I N 0.081 120.512 120.570 -0.231 0.000 2.127 102 I HA -0.270 3.901 4.170 0.003 0.000 0.241 102 I C 3.005 179.051 176.117 -0.118 0.000 1.075 102 I CA 1.607 62.794 61.300 -0.188 0.000 1.334 102 I CB -1.737 36.036 38.000 -0.379 0.000 1.040 102 I HN 0.369 nan 8.210 nan 0.000 0.405 103 A N 0.904 123.649 122.820 -0.124 0.000 1.917 103 A HA -0.224 4.098 4.320 0.003 0.000 0.219 103 A C 2.353 179.906 177.584 -0.051 0.000 1.182 103 A CA 1.641 53.618 52.037 -0.099 0.000 0.633 103 A CB -0.469 18.553 19.000 0.036 0.000 0.819 103 A HN 0.291 nan 8.150 nan 0.000 0.448 104 K N -1.334 119.065 120.400 -0.003 0.000 2.002 104 K HA -0.140 4.182 4.320 0.003 0.000 0.209 104 K C 1.798 178.415 176.600 0.029 0.000 1.048 104 K CA 1.502 57.805 56.287 0.028 0.000 0.930 104 K CB -0.700 31.825 32.500 0.042 0.000 0.714 104 K HN 0.537 nan 8.250 nan 0.000 0.438 105 F N 1.817 121.705 119.950 -0.104 0.000 2.134 105 F HA -0.136 4.393 4.527 0.002 0.000 0.299 105 F C 2.264 177.974 175.800 -0.150 0.000 1.097 105 F CA 1.341 59.284 58.000 -0.095 0.000 1.264 105 F CB -0.229 38.727 39.000 -0.072 0.000 1.001 105 F HN -0.054 nan 8.300 nan 0.000 0.479 106 M N -0.208 119.185 119.600 -0.346 0.000 2.159 106 M HA -0.206 4.275 4.480 0.003 0.000 0.263 106 M C 2.041 178.095 176.300 -0.410 0.000 1.063 106 M CA 1.730 56.631 55.300 -0.665 0.000 1.110 106 M CB -0.537 31.377 32.600 -1.144 0.000 1.374 106 M HN 0.200 nan 8.290 nan 0.000 0.411 107 E N 0.520 120.622 120.200 -0.162 0.000 2.007 107 E HA -0.196 4.155 4.350 0.003 0.000 0.194 107 E C 1.977 178.535 176.600 -0.071 0.000 0.999 107 E CA 1.244 57.657 56.400 0.023 0.000 0.811 107 E CB -0.135 29.603 29.700 0.062 0.000 0.762 107 E HN 0.445 nan 8.360 nan 0.000 0.450 108 K N 0.195 120.518 120.400 -0.129 0.000 2.160 108 K HA -0.131 4.190 4.320 0.003 0.000 0.206 108 K C 2.242 178.729 176.600 -0.188 0.000 1.047 108 K CA 1.431 57.639 56.287 -0.132 0.000 0.930 108 K CB -0.174 32.257 32.500 -0.114 0.000 0.720 108 K HN 0.076 nan 8.250 nan 0.000 0.450 109 T N 0.639 114.990 114.554 -0.338 0.000 2.788 109 T HA -0.111 4.240 4.350 0.003 0.000 0.268 109 T C 1.271 175.937 174.700 -0.058 0.000 1.044 109 T CA 1.254 63.172 62.100 -0.303 0.000 1.139 109 T CB -0.034 68.544 68.868 -0.482 0.000 0.867 109 T HN 0.160 nan 8.240 nan 0.000 0.454 110 R N 0.456 120.953 120.500 -0.005 0.000 2.721 110 R HA 0.347 4.688 4.340 0.003 0.000 0.296 110 R C 1.182 177.488 176.300 0.011 0.000 1.174 110 R CA 0.104 56.253 56.100 0.081 0.000 1.129 110 R CB -0.038 30.331 30.300 0.115 0.000 1.316 110 R HN 0.349 nan 8.270 nan 0.000 0.571 111 G N 0.358 109.152 108.800 -0.010 0.000 2.341 111 G HA2 -0.311 3.651 3.960 0.003 0.000 0.292 111 G HA3 -0.311 3.651 3.960 0.003 0.000 0.292 111 G C 0.965 175.851 174.900 -0.024 0.000 1.021 111 G CA 0.376 45.463 45.100 -0.022 0.000 0.905 111 G HN 0.612 nan 8.290 nan 0.000 0.508 112 G N -0.632 108.157 108.800 -0.019 0.000 2.216 112 G HA2 -0.452 3.510 3.960 0.003 0.000 0.269 112 G HA3 -0.452 3.510 3.960 0.003 0.000 0.269 112 G C 1.471 176.355 174.900 -0.028 0.000 0.981 112 G CA 1.496 46.587 45.100 -0.015 0.000 0.658 112 G HN 0.955 nan 8.290 nan 0.000 0.539 113 R N -0.287 120.191 120.500 -0.036 0.000 2.211 113 R HA 0.063 4.405 4.340 0.003 0.000 0.240 113 R C 1.370 177.625 176.300 -0.074 0.000 1.144 113 R CA 1.684 57.751 56.100 -0.056 0.000 0.992 113 R CB -0.450 29.809 30.300 -0.069 0.000 0.869 113 R HN 0.975 nan 8.270 nan 0.000 0.462 114 V N -3.302 116.564 119.914 -0.080 0.000 3.181 114 V HA 0.565 4.687 4.120 0.003 0.000 0.308 114 V C -0.728 175.264 176.094 -0.169 0.000 1.214 114 V CA -1.397 60.809 62.300 -0.156 0.000 1.053 114 V CB 2.559 34.231 31.823 -0.251 0.000 1.069 114 V HN -0.077 nan 8.190 nan 0.000 0.441 115 R N 0.310 120.646 120.500 -0.273 0.000 2.803 115 R HA 0.767 5.108 4.340 0.003 0.000 0.276 115 R C -1.924 174.121 176.300 -0.425 0.000 0.978 115 R CA -0.445 55.541 56.100 -0.191 0.000 0.939 115 R CB 2.376 32.626 30.300 -0.084 0.000 1.179 115 R HN 0.701 nan 8.270 nan 0.000 0.472 116 F N 0.121 120.023 119.950 -0.080 0.000 2.520 116 F HA 0.187 4.715 4.527 0.002 0.000 0.322 116 F C 0.028 175.860 175.800 0.054 0.000 1.103 116 F CA -0.863 57.077 58.000 -0.099 0.000 0.926 116 F CB 1.772 40.542 39.000 -0.382 0.000 1.154 116 F HN 0.356 nan 8.300 nan 0.000 0.453 117 D N 5.435 126.041 120.400 0.345 0.000 2.365 117 D HA 0.227 4.869 4.640 0.003 0.000 0.237 117 D C -1.528 174.926 176.300 0.256 0.000 1.190 117 D CA -2.492 51.642 54.000 0.223 0.000 0.867 117 D CB 1.264 42.142 40.800 0.130 0.000 1.050 117 D HN 0.104 nan 8.370 nan 0.000 0.491 118 P HA -0.210 nan 4.420 nan 0.000 0.217 118 P C 0.747 178.126 177.300 0.132 0.000 1.148 118 P CA 1.108 64.293 63.100 0.143 0.000 0.828 118 P CB 0.353 32.109 31.700 0.093 0.000 0.783 119 E N -0.290 119.979 120.200 0.115 0.000 2.267 119 E HA -0.148 4.204 4.350 0.003 0.000 0.197 119 E C 2.153 178.795 176.600 0.070 0.000 0.998 119 E CA 0.701 57.167 56.400 0.109 0.000 0.830 119 E CB -0.251 29.502 29.700 0.089 0.000 0.751 119 E HN 0.344 nan 8.360 nan 0.000 0.491 120 R N 0.377 120.896 120.500 0.032 0.000 2.246 120 R HA 0.066 4.407 4.340 0.003 0.000 0.199 120 R C 0.280 176.558 176.300 -0.038 0.000 0.984 120 R CA -0.017 56.018 56.100 -0.109 0.000 1.015 120 R CB 0.369 30.414 30.300 -0.426 0.000 0.930 120 R HN -0.034 nan 8.270 nan 0.000 0.475 121 V N 2.286 122.270 119.914 0.116 0.000 2.540 121 V HA 0.020 4.141 4.120 0.003 0.000 0.297 121 V C 0.328 176.489 176.094 0.111 0.000 1.024 121 V CA 0.409 62.800 62.300 0.153 0.000 1.105 121 V CB 1.150 33.041 31.823 0.113 0.000 0.938 121 V HN -0.121 nan 8.190 nan 0.000 0.482 122 V N 6.315 126.300 119.914 0.119 0.000 2.823 122 V HA 0.515 4.637 4.120 0.003 0.000 0.312 122 V C 0.012 176.199 176.094 0.155 0.000 1.072 122 V CA -0.752 61.612 62.300 0.106 0.000 0.937 122 V CB 2.177 34.033 31.823 0.054 0.000 1.013 122 V HN 0.815 nan 8.190 nan 0.000 0.430 123 M N 2.801 122.495 119.600 0.157 0.000 2.444 123 M HA 0.848 5.330 4.480 0.003 0.000 0.319 123 M C -0.174 176.194 176.300 0.114 0.000 1.183 123 M CA -0.373 55.032 55.300 0.175 0.000 1.032 123 M CB 1.897 34.604 32.600 0.178 0.000 1.569 123 M HN 0.800 nan 8.290 nan 0.000 0.468 124 A N 0.349 123.239 122.820 0.117 0.000 2.610 124 A HA 0.676 4.998 4.320 0.003 0.000 0.291 124 A C -0.283 177.357 177.584 0.094 0.000 1.086 124 A CA -0.639 51.456 52.037 0.097 0.000 0.677 124 A CB 0.878 19.939 19.000 0.102 0.000 1.278 124 A HN 0.932 nan 8.150 nan 0.000 0.414 125 G N 0.798 109.652 108.800 0.089 0.000 2.852 125 G HA2 0.580 4.542 3.960 0.003 0.000 0.280 125 G HA3 0.580 4.542 3.960 0.003 0.000 0.280 125 G C 0.941 175.892 174.900 0.084 0.000 0.731 125 G CA 1.205 46.354 45.100 0.083 0.000 2.037 125 G HN 2.333 nan 8.290 nan 0.000 0.560 126 G N 0.670 109.518 108.800 0.080 0.000 2.752 126 G HA2 0.158 4.119 3.960 0.003 0.000 0.234 126 G HA3 0.158 4.119 3.960 0.003 0.000 0.234 126 G C 1.258 176.196 174.900 0.065 0.000 1.367 126 G CA -0.030 45.108 45.100 0.063 0.000 0.879 126 G HN 1.472 nan 8.290 nan 0.000 0.563 127 A N -1.538 121.307 122.820 0.042 0.000 1.972 127 A HA 0.120 4.442 4.320 0.003 0.000 0.219 127 A C 2.639 180.297 177.584 0.123 0.000 1.169 127 A CA 2.942 55.017 52.037 0.065 0.000 0.635 127 A CB -0.979 18.031 19.000 0.017 0.000 0.810 127 A HN 1.532 nan 8.150 nan 0.000 0.446 128 T N -0.009 114.621 114.554 0.126 0.000 2.580 128 T HA -0.149 4.203 4.350 0.003 0.000 0.265 128 T C 1.988 176.757 174.700 0.115 0.000 1.063 128 T CA 1.854 64.038 62.100 0.140 0.000 1.170 128 T CB -0.848 68.091 68.868 0.119 0.000 0.863 128 T HN 0.581 nan 8.240 nan 0.000 0.418 129 G N 0.715 109.576 108.800 0.102 0.000 2.422 129 G HA2 0.036 3.998 3.960 0.003 0.000 0.218 129 G HA3 0.036 3.998 3.960 0.003 0.000 0.218 129 G C 1.808 176.765 174.900 0.094 0.000 1.140 129 G CA 0.900 46.059 45.100 0.098 0.000 0.775 129 G HN 0.603 nan 8.290 nan 0.000 0.545 130 A N 1.337 124.215 122.820 0.096 0.000 1.902 130 A HA -0.087 4.234 4.320 0.003 0.000 0.217 130 A C 2.316 179.940 177.584 0.066 0.000 1.181 130 A CA 1.824 53.916 52.037 0.092 0.000 0.623 130 A CB -0.399 18.666 19.000 0.109 0.000 0.818 130 A HN 0.341 nan 8.150 nan 0.000 0.443 131 N N -0.175 118.572 118.700 0.077 0.000 2.039 131 N HA -0.169 4.572 4.740 0.003 0.000 0.193 131 N C 1.757 177.228 175.510 -0.065 0.000 1.044 131 N CA 1.549 54.615 53.050 0.028 0.000 0.847 131 N CB -0.617 37.949 38.487 0.132 0.000 1.030 131 N HN 0.697 nan 8.380 nan 0.000 0.422 132 E N 0.164 120.341 120.200 -0.037 0.000 2.118 132 E HA -0.151 4.201 4.350 0.003 0.000 0.195 132 E C 1.240 177.795 176.600 -0.076 0.000 0.992 132 E CA 1.248 57.570 56.400 -0.128 0.000 0.804 132 E CB 0.100 29.766 29.700 -0.056 0.000 0.741 132 E HN 0.300 nan 8.360 nan 0.000 0.458 133 T N 1.044 115.636 114.554 0.064 0.000 2.701 133 T HA -0.137 4.214 4.350 0.003 0.000 0.263 133 T C 1.843 176.575 174.700 0.053 0.000 1.040 133 T CA 1.045 63.235 62.100 0.150 0.000 1.147 133 T CB -0.241 68.700 68.868 0.121 0.000 0.865 133 T HN 0.137 nan 8.240 nan 0.000 0.426 134 I N 1.433 121.981 120.570 -0.038 0.000 2.264 134 I HA -0.139 4.032 4.170 0.003 0.000 0.248 134 I C 1.831 177.825 176.117 -0.205 0.000 1.111 134 I CA 1.082 62.308 61.300 -0.124 0.000 1.382 134 I CB -0.343 37.582 38.000 -0.125 0.000 1.060 134 I HN 0.163 nan 8.210 nan 0.000 0.418 135 I N -0.437 119.966 120.570 -0.279 0.000 2.179 135 I HA -0.284 3.887 4.170 0.003 0.000 0.242 135 I C 2.454 178.449 176.117 -0.204 0.000 1.088 135 I CA 1.543 62.603 61.300 -0.399 0.000 1.357 135 I CB -1.543 36.145 38.000 -0.519 0.000 1.051 135 I HN 0.135 nan 8.210 nan 0.000 0.409 136 F N 1.147 121.008 119.950 -0.149 0.000 2.192 136 F HA -0.261 4.267 4.527 0.003 0.000 0.301 136 F C 2.731 178.478 175.800 -0.089 0.000 1.079 136 F CA 1.187 59.125 58.000 -0.103 0.000 1.303 136 F CB -0.947 38.001 39.000 -0.087 0.000 1.024 136 F HN 0.143 nan 8.300 nan 0.000 0.494 137 C N -0.800 118.546 119.300 0.076 0.000 2.514 137 C HA 0.094 4.555 4.460 0.003 0.000 0.271 137 C C 2.344 177.289 174.990 -0.075 0.000 1.399 137 C CA 0.390 59.402 59.018 -0.009 0.000 1.765 137 C CB -1.003 26.701 27.740 -0.061 0.000 1.893 137 C HN 0.350 nan 8.230 nan 0.000 0.531 138 L N -0.821 120.337 121.223 -0.107 0.000 2.878 138 L HA 0.396 4.737 4.340 0.003 0.000 0.253 138 L C 0.689 177.600 176.870 0.069 0.000 1.135 138 L CA 0.195 54.959 54.840 -0.127 0.000 0.943 138 L CB -0.117 41.776 42.059 -0.277 0.000 1.307 138 L HN 0.141 nan 8.230 nan 0.000 0.545 139 A N -0.527 122.343 122.820 0.082 0.000 2.515 139 A HA 0.649 4.971 4.320 0.003 0.000 0.298 139 A C -1.502 176.133 177.584 0.085 0.000 1.059 139 A CA -0.608 51.511 52.037 0.137 0.000 0.698 139 A CB 1.598 20.737 19.000 0.231 0.000 1.289 139 A HN -0.068 nan 8.150 nan 0.000 0.404 140 D N 0.995 121.447 120.400 0.087 0.000 2.387 140 D HA 0.522 5.164 4.640 0.003 0.000 0.255 140 D C -2.634 173.700 176.300 0.056 0.000 1.081 140 D CA -1.298 52.746 54.000 0.072 0.000 0.994 140 D CB 0.679 41.518 40.800 0.065 0.000 1.127 140 D HN 0.166 nan 8.370 nan 0.000 0.513 141 P HA 0.164 nan 4.420 nan 0.000 0.268 141 P C 0.779 178.101 177.300 0.037 0.000 1.204 141 P CA 0.640 63.761 63.100 0.035 0.000 0.768 141 P CB 0.698 32.420 31.700 0.036 0.000 0.842 142 G N 2.259 111.080 108.800 0.034 0.000 2.345 142 G HA2 -0.184 3.777 3.960 0.003 0.000 0.218 142 G HA3 -0.184 3.777 3.960 0.003 0.000 0.218 142 G C 0.098 175.025 174.900 0.045 0.000 1.058 142 G CA -0.274 44.848 45.100 0.036 0.000 0.632 142 G HN 0.502 nan 8.290 nan 0.000 0.508 143 D N 1.412 121.847 120.400 0.058 0.000 2.354 143 D HA 0.599 5.240 4.640 0.003 0.000 0.238 143 D C 0.713 177.069 176.300 0.094 0.000 1.250 143 D CA 1.068 55.114 54.000 0.078 0.000 0.911 143 D CB 1.008 41.871 40.800 0.105 0.000 1.163 143 D HN 1.010 nan 8.370 nan 0.000 0.456 144 A N 0.086 122.968 122.820 0.104 0.000 2.413 144 A HA 0.665 4.987 4.320 0.003 0.000 0.307 144 A C -1.456 176.221 177.584 0.155 0.000 1.087 144 A CA -0.593 51.515 52.037 0.119 0.000 0.750 144 A CB 1.144 20.184 19.000 0.068 0.000 1.296 144 A HN 0.349 nan 8.150 nan 0.000 0.423 145 F N 0.569 120.505 119.950 -0.023 0.000 2.540 145 F HA 0.554 5.083 4.527 0.002 0.000 0.317 145 F C -0.231 175.540 175.800 -0.049 0.000 1.104 145 F CA -0.457 57.521 58.000 -0.037 0.000 0.913 145 F CB 1.924 40.861 39.000 -0.105 0.000 1.170 145 F HN 0.462 nan 8.300 nan 0.000 0.450 146 L N 4.820 126.042 121.223 -0.001 0.000 2.349 146 L HA 0.584 4.926 4.340 0.003 0.000 0.275 146 L C -0.857 176.016 176.870 0.005 0.000 1.115 146 L CA -0.529 54.319 54.840 0.013 0.000 0.820 146 L CB 0.954 43.021 42.059 0.013 0.000 1.135 146 L HN 0.259 nan 8.230 nan 0.000 0.445 147 V N 3.849 123.733 119.914 -0.049 0.000 2.623 147 V HA 0.374 4.496 4.120 0.003 0.000 0.304 147 V C -2.405 173.674 176.094 -0.026 0.000 1.054 147 V CA -1.711 60.522 62.300 -0.113 0.000 0.882 147 V CB 2.051 33.611 31.823 -0.438 0.000 1.002 147 V HN 0.568 nan 8.190 nan 0.000 0.424 148 P HA 0.344 nan 4.420 nan 0.000 0.275 148 P C -0.612 176.800 177.300 0.187 0.000 1.228 148 P CA -0.080 63.069 63.100 0.082 0.000 0.786 148 P CB 0.843 32.573 31.700 0.050 0.000 0.927 149 S N 2.154 117.969 115.700 0.192 0.000 2.568 149 S HA 0.711 5.182 4.470 0.003 0.000 0.302 149 S C -2.696 171.908 174.600 0.006 0.000 1.082 149 S CA -2.019 56.312 58.200 0.219 0.000 1.009 149 S CB 1.223 64.581 63.200 0.262 0.000 1.069 149 S HN 0.240 nan 8.310 nan 0.000 0.500 150 P HA 0.217 nan 4.420 nan 0.000 0.269 150 P C -1.320 175.920 177.300 -0.099 0.000 1.209 150 P CA -0.028 62.931 63.100 -0.234 0.000 0.776 150 P CB -0.067 31.264 31.700 -0.615 0.000 0.876 151 Y N 0.228 120.513 120.300 -0.025 0.000 2.504 151 Y HA 0.412 4.963 4.550 0.002 0.000 0.344 151 Y C -0.701 175.243 175.900 0.072 0.000 1.023 151 Y CA -2.193 55.932 58.100 0.043 0.000 1.020 151 Y CB 0.253 38.825 38.460 0.186 0.000 1.282 151 Y HN 0.307 nan 8.280 nan 0.000 0.454 152 Y N 7.429 127.702 120.300 -0.045 0.000 2.867 152 Y HA 0.053 4.604 4.550 0.002 0.000 0.367 152 Y C -1.416 174.300 175.900 -0.306 0.000 1.310 152 Y CA -1.864 56.082 58.100 -0.257 0.000 1.655 152 Y CB 0.550 38.680 38.460 -0.549 0.000 1.181 152 Y HN 0.624 nan 8.280 nan 0.000 0.533 153 P HA -0.228 nan 4.420 nan 0.000 0.221 153 P C 1.070 178.026 177.300 -0.573 0.000 1.145 153 P CA 1.965 64.700 63.100 -0.608 0.000 0.795 153 P CB -0.067 31.169 31.700 -0.774 0.000 0.775 154 A N -0.549 121.641 122.820 -1.050 0.000 2.024 154 A HA -0.180 4.142 4.320 0.003 0.000 0.220 154 A C 1.958 179.364 177.584 -0.298 0.000 1.164 154 A CA 1.049 52.621 52.037 -0.775 0.000 0.643 154 A CB -1.579 16.750 19.000 -1.119 0.000 0.806 154 A HN 0.003 nan 8.150 nan 0.000 0.451 155 F N 1.256 121.006 119.950 -0.332 0.000 2.091 155 F HA -0.208 4.320 4.527 0.002 0.000 0.299 155 F C 2.186 177.955 175.800 -0.053 0.000 1.103 155 F CA 1.121 59.075 58.000 -0.077 0.000 1.228 155 F CB -1.078 37.955 39.000 0.055 0.000 0.984 155 F HN 0.311 nan 8.300 nan 0.000 0.477 156 N N 0.003 118.814 118.700 0.185 0.000 2.184 156 N HA -0.225 4.516 4.740 0.003 0.000 0.190 156 N C 2.101 177.627 175.510 0.027 0.000 1.011 156 N CA 1.330 54.436 53.050 0.092 0.000 0.867 156 N CB -0.343 38.161 38.487 0.030 0.000 0.993 156 N HN 0.394 nan 8.380 nan 0.000 0.433 157 R N 0.663 121.162 120.500 -0.002 0.000 2.072 157 R HA -0.012 4.329 4.340 0.003 0.000 0.214 157 R C 1.052 177.413 176.300 0.101 0.000 1.168 157 R CA 0.588 56.699 56.100 0.018 0.000 1.020 157 R CB 0.012 30.273 30.300 -0.065 0.000 0.914 157 R HN -0.121 nan 8.270 nan 0.000 0.449 158 D N 1.317 121.761 120.400 0.073 0.000 2.126 158 D HA -0.204 4.438 4.640 0.003 0.000 0.190 158 D C 1.855 178.147 176.300 -0.013 0.000 1.001 158 D CA 1.789 55.835 54.000 0.078 0.000 0.841 158 D CB -0.170 40.718 40.800 0.147 0.000 0.949 158 D HN 0.297 nan 8.370 nan 0.000 0.446 159 L N -0.816 120.378 121.223 -0.048 0.000 2.446 159 L HA 0.177 4.519 4.340 0.003 0.000 0.219 159 L C 2.067 178.825 176.870 -0.186 0.000 1.116 159 L CA 0.499 55.215 54.840 -0.206 0.000 0.844 159 L CB -0.018 41.844 42.059 -0.329 0.000 0.970 159 L HN -0.090 nan 8.230 nan 0.000 0.457 160 R N -1.751 118.709 120.500 -0.067 0.000 2.257 160 R HA -0.004 4.338 4.340 0.003 0.000 0.195 160 R C 1.862 178.204 176.300 0.070 0.000 0.921 160 R CA 0.081 56.168 56.100 -0.022 0.000 1.069 160 R CB -0.216 30.096 30.300 0.020 0.000 1.115 160 R HN 0.186 nan 8.270 nan 0.000 0.571 161 W N 2.471 123.706 121.300 -0.107 0.000 2.332 161 W HA -0.118 4.543 4.660 0.003 0.000 0.321 161 W C 1.324 177.794 176.519 -0.081 0.000 1.219 161 W CA 1.501 58.799 57.345 -0.078 0.000 1.277 161 W CB -0.045 29.382 29.460 -0.055 0.000 1.161 161 W HN -0.143 nan 8.180 nan 0.000 0.476 162 R N -0.859 119.522 120.500 -0.199 0.000 2.362 162 R HA 0.070 4.412 4.340 0.003 0.000 0.227 162 R C 1.882 178.047 176.300 -0.225 0.000 0.905 162 R CA 1.048 56.971 56.100 -0.296 0.000 1.067 162 R CB -0.147 29.991 30.300 -0.269 0.000 1.078 162 R HN 0.234 nan 8.270 nan 0.000 0.516 163 T N -3.577 110.734 114.554 -0.404 0.000 3.044 163 T HA 0.136 4.487 4.350 0.003 0.000 0.255 163 T C 1.679 176.282 174.700 -0.161 0.000 1.073 163 T CA 0.818 62.607 62.100 -0.518 0.000 1.125 163 T CB 0.466 68.944 68.868 -0.650 0.000 0.908 163 T HN 0.301 nan 8.240 nan 0.000 0.480 164 G N 0.895 109.639 108.800 -0.094 0.000 2.234 164 G HA2 -0.269 3.692 3.960 0.003 0.000 0.260 164 G HA3 -0.269 3.692 3.960 0.003 0.000 0.260 164 G C 0.236 175.126 174.900 -0.016 0.000 0.987 164 G CA 0.124 45.210 45.100 -0.022 0.000 0.625 164 G HN 0.719 nan 8.290 nan 0.000 0.532 165 V N 2.575 122.457 119.914 -0.054 0.000 2.963 165 V HA 0.457 4.579 4.120 0.003 0.000 0.306 165 V C 0.888 176.978 176.094 -0.007 0.000 1.077 165 V CA 0.886 63.172 62.300 -0.022 0.000 1.124 165 V CB 1.474 33.255 31.823 -0.069 0.000 0.987 165 V HN 0.788 nan 8.190 nan 0.000 0.487 166 Q N 3.445 123.263 119.800 0.031 0.000 2.378 166 Q HA 0.793 5.135 4.340 0.003 0.000 0.276 166 Q C -1.490 174.536 176.000 0.044 0.000 1.083 166 Q CA -0.999 54.823 55.803 0.033 0.000 0.856 166 Q CB 2.218 30.980 28.738 0.039 0.000 1.383 166 Q HN 0.531 nan 8.270 nan 0.000 0.458 167 L N 1.043 122.286 121.223 0.032 0.000 2.334 167 L HA 0.629 4.971 4.340 0.003 0.000 0.273 167 L C -0.641 176.251 176.870 0.036 0.000 1.013 167 L CA -0.985 53.866 54.840 0.017 0.000 0.816 167 L CB 1.757 43.796 42.059 -0.034 0.000 1.278 167 L HN 0.605 nan 8.230 nan 0.000 0.431 168 I N 3.870 124.458 120.570 0.030 0.000 2.497 168 I HA 0.290 4.462 4.170 0.003 0.000 0.284 168 I C -2.294 173.851 176.117 0.046 0.000 1.060 168 I CA -1.720 59.609 61.300 0.048 0.000 1.071 168 I CB 2.542 40.573 38.000 0.051 0.000 1.216 168 I HN 0.328 nan 8.210 nan 0.000 0.442 169 P HA 0.251 nan 4.420 nan 0.000 0.271 169 P C -0.726 176.638 177.300 0.107 0.000 1.218 169 P CA -0.004 63.167 63.100 0.118 0.000 0.780 169 P CB 1.469 33.291 31.700 0.202 0.000 0.901 170 I N 2.446 123.079 120.570 0.105 0.000 2.354 170 I HA 0.184 4.356 4.170 0.003 0.000 0.286 170 I C 1.005 177.200 176.117 0.129 0.000 1.007 170 I CA -0.929 60.424 61.300 0.088 0.000 1.167 170 I CB 0.609 38.627 38.000 0.030 0.000 1.320 170 I HN 0.486 nan 8.210 nan 0.000 0.458 171 H N 6.032 125.136 119.070 0.057 0.000 2.998 171 H HA 0.152 4.710 4.556 0.003 0.000 0.353 171 H C -1.088 174.281 175.328 0.069 0.000 1.099 171 H CA 0.324 56.415 56.048 0.072 0.000 1.393 171 H CB 0.586 30.382 29.762 0.056 0.000 1.343 171 H HN 0.614 nan 8.280 nan 0.000 0.609 172 C N 4.466 123.325 119.300 -0.735 0.000 2.931 172 C HA 0.305 4.767 4.460 0.003 0.000 0.370 172 C C -0.541 174.139 174.990 -0.517 0.000 1.071 172 C CA -0.881 57.840 59.018 -0.496 0.000 1.266 172 C CB 1.245 28.961 27.740 -0.039 0.000 1.691 172 C HN 0.921 nan 8.230 nan 0.000 0.511 173 E N 0.500 120.372 120.200 -0.546 0.000 2.264 173 E HA 0.433 4.784 4.350 0.003 0.000 0.260 173 E C 0.606 176.514 176.600 -1.152 0.000 0.961 173 E CA -0.249 55.843 56.400 -0.513 0.000 0.834 173 E CB 1.441 31.016 29.700 -0.208 0.000 1.230 173 E HN 0.746 nan 8.360 nan 0.000 0.412 174 S N -0.453 114.649 115.700 -0.997 0.000 2.446 174 S HA -0.148 4.324 4.470 0.003 0.000 0.225 174 S C 1.920 176.285 174.600 -0.391 0.000 1.016 174 S CA 0.901 58.506 58.200 -0.991 0.000 0.943 174 S CB -0.292 62.832 63.200 -0.126 0.000 0.786 174 S HN 0.500 nan 8.310 nan 0.000 0.508 175 S N 3.611 119.170 115.700 -0.234 0.000 2.402 175 S HA -0.184 4.287 4.470 0.003 0.000 0.233 175 S C 1.430 175.957 174.600 -0.120 0.000 1.030 175 S CA 1.349 59.484 58.200 -0.109 0.000 1.003 175 S CB -0.852 62.311 63.200 -0.062 0.000 0.813 175 S HN 0.827 nan 8.310 nan 0.000 0.477 176 N N 0.812 119.394 118.700 -0.198 0.000 2.282 176 N HA 0.094 4.835 4.740 0.003 0.000 0.240 176 N C -0.611 174.806 175.510 -0.156 0.000 1.182 176 N CA -0.077 52.888 53.050 -0.141 0.000 0.874 176 N CB -0.680 37.738 38.487 -0.114 0.000 1.126 176 N HN 0.293 nan 8.380 nan 0.000 0.516 177 N N 0.782 119.346 118.700 -0.226 0.000 2.776 177 N HA -0.206 4.535 4.740 0.003 0.000 0.249 177 N C -0.849 174.635 175.510 -0.044 0.000 1.111 177 N CA 0.857 53.836 53.050 -0.118 0.000 0.711 177 N CB -2.012 36.481 38.487 0.010 0.000 1.065 177 N HN 0.441 nan 8.380 nan 0.000 0.556 178 F N -1.956 117.901 119.950 -0.154 0.000 3.100 178 F HA -0.288 4.240 4.527 0.002 0.000 0.283 178 F C 0.999 176.701 175.800 -0.163 0.000 0.900 178 F CA 0.928 58.806 58.000 -0.204 0.000 1.010 178 F CB -1.233 37.592 39.000 -0.291 0.000 1.029 178 F HN 0.056 nan 8.300 nan 0.000 0.637 179 K N 0.812 121.191 120.400 -0.035 0.000 2.258 179 K HA 0.429 4.750 4.320 0.003 0.000 0.264 179 K C 0.516 177.089 176.600 -0.046 0.000 1.007 179 K CA -0.430 55.837 56.287 -0.033 0.000 0.941 179 K CB 0.830 33.304 32.500 -0.043 0.000 0.966 179 K HN 0.193 nan 8.250 nan 0.000 0.480 180 I N 2.692 123.239 120.570 -0.039 0.000 2.322 180 I HA 0.010 4.182 4.170 0.003 0.000 0.292 180 I C 0.832 176.913 176.117 -0.059 0.000 1.060 180 I CA -0.264 61.007 61.300 -0.048 0.000 1.309 180 I CB 0.821 38.797 38.000 -0.040 0.000 1.415 180 I HN 0.525 nan 8.210 nan 0.000 0.492 181 T N 1.058 115.572 114.554 -0.066 0.000 2.829 181 T HA 0.155 4.507 4.350 0.003 0.000 0.282 181 T C 1.079 175.724 174.700 -0.093 0.000 0.990 181 T CA -0.606 61.455 62.100 -0.065 0.000 1.028 181 T CB 1.919 70.758 68.868 -0.048 0.000 0.951 181 T HN 0.552 nan 8.240 nan 0.000 0.460 182 S N 2.184 117.827 115.700 -0.094 0.000 2.368 182 S HA -0.278 4.193 4.470 0.003 0.000 0.226 182 S C 1.945 176.456 174.600 -0.148 0.000 1.044 182 S CA 2.214 60.333 58.200 -0.135 0.000 1.062 182 S CB -0.719 62.437 63.200 -0.073 0.000 0.931 182 S HN 0.905 nan 8.310 nan 0.000 0.440 183 K N 0.628 120.981 120.400 -0.077 0.000 2.074 183 K HA -0.135 4.187 4.320 0.003 0.000 0.209 183 K C 2.167 178.732 176.600 -0.057 0.000 1.048 183 K CA 1.566 57.824 56.287 -0.049 0.000 0.926 183 K CB -0.687 31.804 32.500 -0.015 0.000 0.713 183 K HN 0.442 nan 8.250 nan 0.000 0.444 184 A N 0.751 123.539 122.820 -0.053 0.000 1.898 184 A HA -0.060 4.262 4.320 0.003 0.000 0.216 184 A C 2.267 179.798 177.584 -0.090 0.000 1.181 184 A CA 1.462 53.484 52.037 -0.025 0.000 0.620 184 A CB -0.515 18.490 19.000 0.008 0.000 0.819 184 A HN 0.189 nan 8.150 nan 0.000 0.442 185 V N 0.417 120.209 119.914 -0.205 0.000 2.343 185 V HA -0.282 3.840 4.120 0.003 0.000 0.247 185 V C 2.460 178.263 176.094 -0.484 0.000 1.051 185 V CA 2.365 64.445 62.300 -0.366 0.000 1.036 185 V CB -0.674 30.808 31.823 -0.568 0.000 0.654 185 V HN 0.549 nan 8.190 nan 0.000 0.451 186 K N -0.062 120.051 120.400 -0.479 0.000 1.984 186 K HA -0.172 4.150 4.320 0.003 0.000 0.209 186 K C 2.148 178.772 176.600 0.039 0.000 1.046 186 K CA 1.637 57.786 56.287 -0.230 0.000 0.934 186 K CB -0.309 32.146 32.500 -0.076 0.000 0.717 186 K HN 0.512 nan 8.250 nan 0.000 0.438 187 E N 0.878 121.082 120.200 0.007 0.000 2.086 187 E HA -0.258 4.093 4.350 0.003 0.000 0.200 187 E C 2.088 178.720 176.600 0.053 0.000 1.012 187 E CA 1.453 57.876 56.400 0.039 0.000 0.812 187 E CB -0.226 29.489 29.700 0.024 0.000 0.743 187 E HN 0.366 nan 8.360 nan 0.000 0.453 188 A N 0.696 123.545 122.820 0.048 0.000 1.877 188 A HA -0.214 4.108 4.320 0.003 0.000 0.216 188 A C 2.052 179.699 177.584 0.104 0.000 1.186 188 A CA 1.514 53.590 52.037 0.066 0.000 0.620 188 A CB -0.801 18.234 19.000 0.059 0.000 0.822 188 A HN 0.400 nan 8.150 nan 0.000 0.443 189 Y N 1.149 121.462 120.300 0.022 0.000 2.089 189 Y HA -0.229 4.323 4.550 0.003 0.000 0.282 189 Y C 2.258 178.226 175.900 0.115 0.000 1.139 189 Y CA 2.328 60.488 58.100 0.101 0.000 1.123 189 Y CB -0.598 38.013 38.460 0.251 0.000 0.980 189 Y HN 0.496 nan 8.280 nan 0.000 0.493 190 E N -0.257 119.977 120.200 0.056 0.000 2.171 190 E HA -0.267 4.085 4.350 0.003 0.000 0.197 190 E C 1.868 178.417 176.600 -0.086 0.000 0.997 190 E CA 1.362 57.731 56.400 -0.053 0.000 0.810 190 E CB -0.355 29.403 29.700 0.097 0.000 0.738 190 E HN 0.524 nan 8.360 nan 0.000 0.467 191 N N 0.376 119.053 118.700 -0.038 0.000 2.188 191 N HA -0.100 4.641 4.740 0.003 0.000 0.184 191 N C 1.643 177.118 175.510 -0.058 0.000 1.018 191 N CA 1.195 54.227 53.050 -0.030 0.000 0.858 191 N CB -0.070 38.416 38.487 -0.000 0.000 0.989 191 N HN 0.193 nan 8.380 nan 0.000 0.426 192 A N 0.586 123.351 122.820 -0.091 0.000 1.877 192 A HA -0.201 4.121 4.320 0.003 0.000 0.216 192 A C 2.012 179.520 177.584 -0.127 0.000 1.186 192 A CA 1.346 53.327 52.037 -0.094 0.000 0.620 192 A CB -0.620 18.322 19.000 -0.095 0.000 0.822 192 A HN 0.372 nan 8.150 nan 0.000 0.443 193 Q N -0.408 119.259 119.800 -0.221 0.000 2.096 193 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 193 Q C 1.799 177.741 176.000 -0.098 0.000 0.982 193 Q CA 1.417 57.109 55.803 -0.185 0.000 0.850 193 Q CB -0.217 28.375 28.738 -0.245 0.000 0.901 193 Q HN 0.425 nan 8.270 nan 0.000 0.422 194 K N 0.265 120.616 120.400 -0.082 0.000 2.283 194 K HA -0.003 4.319 4.320 0.003 0.000 0.202 194 K C 1.387 177.967 176.600 -0.033 0.000 1.048 194 K CA 0.702 56.962 56.287 -0.045 0.000 0.948 194 K CB 0.134 32.615 32.500 -0.031 0.000 0.742 194 K HN 0.012 nan 8.250 nan 0.000 0.458 195 S N 1.210 116.888 115.700 -0.037 0.000 2.575 195 S HA 0.077 4.549 4.470 0.003 0.000 0.237 195 S C -0.237 174.351 174.600 -0.020 0.000 0.975 195 S CA -0.392 57.795 58.200 -0.022 0.000 0.960 195 S CB -0.033 63.158 63.200 -0.015 0.000 0.822 195 S HN 0.259 nan 8.310 nan 0.000 0.472 196 N N 1.600 120.283 118.700 -0.029 0.000 2.727 196 N HA -0.166 4.576 4.740 0.003 0.000 0.249 196 N C -0.840 174.661 175.510 -0.015 0.000 1.048 196 N CA 0.709 53.746 53.050 -0.022 0.000 0.714 196 N CB -1.476 37.004 38.487 -0.011 0.000 0.959 196 N HN 0.493 nan 8.380 nan 0.000 0.544 197 I N 0.354 120.910 120.570 -0.024 0.000 2.382 197 I HA 0.149 4.320 4.170 0.003 0.000 0.285 197 I C 0.705 176.819 176.117 -0.006 0.000 1.007 197 I CA -0.616 60.680 61.300 -0.007 0.000 1.142 197 I CB 1.369 39.368 38.000 -0.002 0.000 1.289 197 I HN -0.206 nan 8.210 nan 0.000 0.453 198 K N 5.132 125.540 120.400 0.014 0.000 2.402 198 K HA 0.142 4.463 4.320 0.003 0.000 0.279 198 K C -0.596 176.030 176.600 0.043 0.000 1.082 198 K CA 0.018 56.323 56.287 0.029 0.000 1.080 198 K CB 0.497 33.022 32.500 0.042 0.000 0.899 198 K HN 0.366 nan 8.250 nan 0.000 0.469 199 V N 5.538 125.485 119.914 0.055 0.000 2.348 199 V HA 0.092 4.213 4.120 0.003 0.000 0.270 199 V C 0.886 176.995 176.094 0.026 0.000 1.037 199 V CA -0.194 62.143 62.300 0.061 0.000 0.872 199 V CB 1.114 33.056 31.823 0.197 0.000 1.002 199 V HN 0.716 nan 8.190 nan 0.000 0.464 200 K N 3.113 123.460 120.400 -0.089 0.000 2.353 200 K HA 0.417 4.738 4.320 0.003 0.000 0.195 200 K C 0.749 177.186 176.600 -0.271 0.000 1.031 200 K CA 0.439 56.690 56.287 -0.060 0.000 1.079 200 K CB 1.181 33.745 32.500 0.106 0.000 0.857 200 K HN 0.849 nan 8.250 nan 0.000 0.535 201 G N 0.801 109.095 108.800 -0.843 0.000 2.428 201 G HA2 0.411 4.372 3.960 0.003 0.000 0.304 201 G HA3 0.411 4.372 3.960 0.003 0.000 0.304 201 G C -2.304 172.040 174.900 -0.926 0.000 1.303 201 G CA -0.767 43.762 45.100 -0.951 0.000 0.825 201 G HN 0.037 nan 8.290 nan 0.000 0.484 202 L N -0.004 121.005 121.223 -0.358 0.000 2.464 202 L HA 0.847 5.189 4.340 0.003 0.000 0.266 202 L C -1.544 175.450 176.870 0.207 0.000 0.965 202 L CA -1.049 53.767 54.840 -0.040 0.000 0.833 202 L CB 1.937 43.983 42.059 -0.020 0.000 1.296 202 L HN 0.693 nan 8.230 nan 0.000 0.405 203 I N 5.410 126.120 120.570 0.233 0.000 2.354 203 I HA 0.405 4.576 4.170 0.003 0.000 0.286 203 I C -1.078 175.108 176.117 0.115 0.000 1.007 203 I CA -0.482 60.914 61.300 0.159 0.000 1.167 203 I CB 0.955 38.933 38.000 -0.038 0.000 1.320 203 I HN 0.635 nan 8.210 nan 0.000 0.458 204 L N 6.062 127.377 121.223 0.153 0.000 2.400 204 L HA 0.580 4.921 4.340 0.003 0.000 0.264 204 L C -0.218 176.786 176.870 0.223 0.000 1.061 204 L CA -0.597 54.340 54.840 0.162 0.000 0.799 204 L CB 1.894 44.031 42.059 0.129 0.000 1.240 204 L HN 0.491 nan 8.230 nan 0.000 0.461 205 T N 1.135 115.814 114.554 0.208 0.000 2.890 205 T HA 0.352 4.703 4.350 0.003 0.000 0.295 205 T C -0.925 173.873 174.700 0.164 0.000 0.993 205 T CA -0.613 61.619 62.100 0.220 0.000 0.979 205 T CB 0.929 69.929 68.868 0.220 0.000 0.967 205 T HN 0.512 nan 8.240 nan 0.000 0.441 206 N N 3.657 122.473 118.700 0.193 0.000 2.572 206 N HA 0.405 5.147 4.740 0.003 0.000 0.287 206 N C -3.208 172.437 175.510 0.225 0.000 1.136 206 N CA -1.494 51.679 53.050 0.205 0.000 0.900 206 N CB 1.856 40.482 38.487 0.232 0.000 1.484 206 N HN 0.126 nan 8.380 nan 0.000 0.526 207 P HA 0.001 nan 4.420 nan 0.000 0.266 207 P C -0.408 176.899 177.300 0.012 0.000 1.193 207 P CA 0.023 63.133 63.100 0.016 0.000 0.770 207 P CB 0.642 32.271 31.700 -0.118 0.000 0.836 208 S N 2.127 117.804 115.700 -0.039 0.000 2.572 208 S HA 0.212 4.683 4.470 0.003 0.000 0.279 208 S C -0.010 174.522 174.600 -0.114 0.000 1.341 208 S CA -0.036 58.124 58.200 -0.066 0.000 1.043 208 S CB -0.436 62.703 63.200 -0.103 0.000 0.887 208 S HN 0.486 nan 8.310 nan 0.000 0.516 209 N N 2.501 121.113 118.700 -0.146 0.000 2.371 209 N HA 0.471 5.213 4.740 0.003 0.000 0.291 209 N C -2.248 172.982 175.510 -0.467 0.000 1.053 209 N CA -1.899 50.984 53.050 -0.278 0.000 0.870 209 N CB 2.145 40.521 38.487 -0.185 0.000 1.503 209 N HN 0.289 nan 8.380 nan 0.000 0.485 210 P HA 0.078 nan 4.420 nan 0.000 0.249 210 P C 0.977 177.825 177.300 -0.753 0.000 1.229 210 P CA 0.244 62.615 63.100 -1.214 0.000 0.788 210 P CB 0.457 31.084 31.700 -1.788 0.000 1.072 211 L N -0.335 120.462 121.223 -0.710 0.000 2.127 211 L HA -0.051 4.291 4.340 0.003 0.000 0.211 211 L C 1.969 178.805 176.870 -0.056 0.000 1.089 211 L CA 1.447 56.006 54.840 -0.468 0.000 0.757 211 L CB -1.629 40.183 42.059 -0.411 0.000 0.899 211 L HN 0.130 nan 8.230 nan 0.000 0.434 212 G N 0.610 109.450 108.800 0.067 0.000 2.187 212 G HA2 -0.306 3.656 3.960 0.003 0.000 0.261 212 G HA3 -0.306 3.656 3.960 0.003 0.000 0.261 212 G C 0.363 175.169 174.900 -0.158 0.000 1.000 212 G CA 0.644 45.698 45.100 -0.076 0.000 0.718 212 G HN 0.484 nan 8.290 nan 0.000 0.519 213 T N -1.231 113.254 114.554 -0.114 0.000 2.823 213 T HA 0.681 5.032 4.350 0.003 0.000 0.279 213 T C 0.326 174.981 174.700 -0.074 0.000 0.998 213 T CA 0.236 62.276 62.100 -0.101 0.000 0.994 213 T CB 1.986 70.826 68.868 -0.047 0.000 0.960 213 T HN 1.039 nan 8.240 nan 0.000 0.448 214 T N 1.818 116.335 114.554 -0.061 0.000 2.913 214 T HA 0.457 4.809 4.350 0.003 0.000 0.297 214 T C 0.373 175.090 174.700 0.028 0.000 1.029 214 T CA -1.029 61.091 62.100 0.032 0.000 1.104 214 T CB 0.159 69.070 68.868 0.072 0.000 0.964 214 T HN 0.608 nan 8.240 nan 0.000 0.532 215 L N 2.839 124.098 121.223 0.059 0.000 2.331 215 L HA 0.241 4.583 4.340 0.003 0.000 0.278 215 L C 1.129 177.991 176.870 -0.014 0.000 1.106 215 L CA -0.712 54.139 54.840 0.018 0.000 0.824 215 L CB 0.543 42.620 42.059 0.029 0.000 1.142 215 L HN 0.835 nan 8.230 nan 0.000 0.443 216 D N 3.813 124.200 120.400 -0.022 0.000 2.493 216 D HA -0.097 4.544 4.640 0.003 0.000 0.240 216 D C 0.925 177.197 176.300 -0.047 0.000 1.142 216 D CA 0.216 54.196 54.000 -0.034 0.000 0.872 216 D CB 1.082 41.864 40.800 -0.029 0.000 1.173 216 D HN 0.545 nan 8.370 nan 0.000 0.467 217 K N 3.295 123.658 120.400 -0.061 0.000 2.059 217 K HA -0.226 4.096 4.320 0.003 0.000 0.212 217 K C 1.060 177.624 176.600 -0.060 0.000 1.050 217 K CA 1.827 58.070 56.287 -0.073 0.000 0.927 217 K CB 0.094 32.547 32.500 -0.077 0.000 0.714 217 K HN 0.508 nan 8.250 nan 0.000 0.447 218 D N -0.137 120.234 120.400 -0.048 0.000 2.092 218 D HA -0.139 4.502 4.640 0.003 0.000 0.193 218 D C 1.899 178.176 176.300 -0.038 0.000 0.994 218 D CA 1.791 55.766 54.000 -0.041 0.000 0.828 218 D CB -0.749 40.030 40.800 -0.034 0.000 0.963 218 D HN 0.298 nan 8.370 nan 0.000 0.450 219 T N 1.866 116.399 114.554 -0.036 0.000 2.685 219 T HA -0.175 4.176 4.350 0.003 0.000 0.268 219 T C 2.176 176.857 174.700 -0.032 0.000 1.034 219 T CA 0.702 62.782 62.100 -0.033 0.000 1.149 219 T CB -0.368 68.483 68.868 -0.029 0.000 0.860 219 T HN 0.145 nan 8.240 nan 0.000 0.449 220 L N 0.215 121.416 121.223 -0.036 0.000 2.027 220 L HA -0.108 4.234 4.340 0.003 0.000 0.206 220 L C 2.675 179.521 176.870 -0.039 0.000 1.074 220 L CA 1.511 56.331 54.840 -0.035 0.000 0.745 220 L CB -0.370 41.660 42.059 -0.049 0.000 0.898 220 L HN 0.287 nan 8.230 nan 0.000 0.433 221 K N -0.459 119.913 120.400 -0.047 0.000 2.097 221 K HA -0.115 4.206 4.320 0.003 0.000 0.206 221 K C 2.027 178.611 176.600 -0.027 0.000 1.049 221 K CA 1.614 57.873 56.287 -0.046 0.000 0.933 221 K CB -0.162 32.308 32.500 -0.049 0.000 0.717 221 K HN 0.206 nan 8.250 nan 0.000 0.442 222 S N 0.658 116.344 115.700 -0.023 0.000 2.474 222 S HA -0.052 4.419 4.470 0.003 0.000 0.235 222 S C 1.947 176.548 174.600 0.001 0.000 0.997 222 S CA 0.722 58.915 58.200 -0.010 0.000 0.949 222 S CB 0.031 63.217 63.200 -0.023 0.000 0.766 222 S HN 0.044 nan 8.310 nan 0.000 0.517 223 V N 0.967 120.876 119.914 -0.009 0.000 2.581 223 V HA 0.085 4.207 4.120 0.003 0.000 0.240 223 V C 2.053 178.160 176.094 0.020 0.000 1.054 223 V CA 0.627 62.929 62.300 0.004 0.000 1.076 223 V CB -0.516 31.300 31.823 -0.011 0.000 0.748 223 V HN 0.365 nan 8.190 nan 0.000 0.474 224 L N 0.667 121.883 121.223 -0.012 0.000 2.012 224 L HA -0.147 4.195 4.340 0.003 0.000 0.210 224 L C 2.430 179.276 176.870 -0.040 0.000 1.073 224 L CA 2.268 57.086 54.840 -0.038 0.000 0.748 224 L CB -0.877 41.142 42.059 -0.066 0.000 0.891 224 L HN 0.284 nan 8.230 nan 0.000 0.431 225 S N -0.660 115.028 115.700 -0.019 0.000 2.356 225 S HA -0.218 4.254 4.470 0.003 0.000 0.223 225 S C 1.819 176.410 174.600 -0.015 0.000 1.032 225 S CA 1.625 59.817 58.200 -0.014 0.000 1.005 225 S CB -0.752 62.452 63.200 0.007 0.000 0.867 225 S HN 0.592 nan 8.310 nan 0.000 0.449 226 F N 2.310 122.176 119.950 -0.140 0.000 2.171 226 F HA -0.146 4.382 4.527 0.003 0.000 0.300 226 F C 2.452 178.034 175.800 -0.364 0.000 1.090 226 F CA 1.445 59.291 58.000 -0.256 0.000 1.293 226 F CB -0.762 38.056 39.000 -0.302 0.000 1.013 226 F HN 0.092 nan 8.300 nan 0.000 0.486 227 T N 0.357 114.805 114.554 -0.176 0.000 2.737 227 T HA -0.188 4.164 4.350 0.003 0.000 0.265 227 T C 1.984 176.545 174.700 -0.233 0.000 1.038 227 T CA 1.484 63.447 62.100 -0.227 0.000 1.144 227 T CB -0.410 68.407 68.868 -0.086 0.000 0.866 227 T HN 0.327 nan 8.240 nan 0.000 0.434 228 N N 0.894 119.499 118.700 -0.158 0.000 2.106 228 N HA -0.091 4.651 4.740 0.003 0.000 0.188 228 N C 1.978 177.422 175.510 -0.111 0.000 1.029 228 N CA 1.229 54.204 53.050 -0.125 0.000 0.848 228 N CB -0.241 38.194 38.487 -0.088 0.000 1.007 228 N HN 0.440 nan 8.380 nan 0.000 0.423 229 Q N -0.555 119.190 119.800 -0.092 0.000 2.376 229 Q HA -0.127 4.214 4.340 0.003 0.000 0.211 229 Q C 0.359 176.358 176.000 -0.002 0.000 0.986 229 Q CA 1.271 57.060 55.803 -0.023 0.000 0.886 229 Q CB 0.010 28.770 28.738 0.037 0.000 0.927 229 Q HN 0.625 nan 8.270 nan 0.000 0.457 230 H N -1.946 116.891 119.070 -0.387 0.000 2.662 230 H HA 0.107 4.664 4.556 0.002 0.000 0.268 230 H C -0.054 175.128 175.328 -0.243 0.000 1.152 230 H CA 0.028 55.864 56.048 -0.353 0.000 1.072 230 H CB 0.413 29.812 29.762 -0.606 0.000 1.660 230 H HN 0.262 nan 8.280 nan 0.000 0.584 231 N N 1.808 120.445 118.700 -0.106 0.000 2.696 231 N HA -0.175 4.567 4.740 0.003 0.000 0.249 231 N C -0.394 175.015 175.510 -0.169 0.000 1.090 231 N CA 0.578 53.549 53.050 -0.132 0.000 0.716 231 N CB -1.515 36.916 38.487 -0.095 0.000 1.020 231 N HN 0.599 nan 8.380 nan 0.000 0.548 232 I N -3.168 117.293 120.570 -0.181 0.000 2.607 232 I HA 0.494 4.665 4.170 0.003 0.000 0.305 232 I C 0.415 176.431 176.117 -0.170 0.000 0.995 232 I CA -1.181 60.025 61.300 -0.157 0.000 1.148 232 I CB 1.148 39.060 38.000 -0.146 0.000 1.323 232 I HN -0.017 nan 8.210 nan 0.000 0.461 233 H N 3.757 122.816 119.070 -0.017 0.000 2.707 233 H HA 0.454 5.011 4.556 0.002 0.000 0.359 233 H C -0.615 174.754 175.328 0.067 0.000 1.113 233 H CA -0.300 55.802 56.048 0.090 0.000 1.422 233 H CB 1.103 31.073 29.762 0.346 0.000 1.443 233 H HN 0.498 nan 8.280 nan 0.000 0.591 234 L N 3.368 124.719 121.223 0.213 0.000 2.316 234 L HA 0.364 4.706 4.340 0.003 0.000 0.280 234 L C -1.313 175.722 176.870 0.275 0.000 1.006 234 L CA -0.533 54.407 54.840 0.168 0.000 0.836 234 L CB 0.913 43.006 42.059 0.057 0.000 1.221 234 L HN 0.426 nan 8.230 nan 0.000 0.418 235 V N 5.160 125.274 119.914 0.333 0.000 2.333 235 V HA 0.306 4.428 4.120 0.003 0.000 0.274 235 V C -0.210 176.032 176.094 0.245 0.000 1.028 235 V CA -0.400 62.099 62.300 0.332 0.000 0.851 235 V CB 1.033 33.032 31.823 0.295 0.000 1.000 235 V HN 0.868 nan 8.190 nan 0.000 0.456 236 C N 4.139 123.591 119.300 0.252 0.000 2.265 236 C HA 0.308 4.770 4.460 0.003 0.000 0.332 236 C C 0.539 175.679 174.990 0.250 0.000 1.248 236 C CA -0.832 58.326 59.018 0.233 0.000 1.727 236 C CB 0.047 27.924 27.740 0.227 0.000 2.348 236 C HN 0.765 nan 8.230 nan 0.000 0.519 237 D N 2.784 123.332 120.400 0.246 0.000 2.479 237 D HA 0.110 4.751 4.640 0.003 0.000 0.218 237 D C 0.298 176.737 176.300 0.232 0.000 1.131 237 D CA 0.159 54.309 54.000 0.250 0.000 0.916 237 D CB 0.616 41.602 40.800 0.310 0.000 1.022 237 D HN 0.654 nan 8.370 nan 0.000 0.515 238 E N 3.058 123.402 120.200 0.240 0.000 2.405 238 E HA 0.114 4.465 4.350 0.003 0.000 0.214 238 E C 1.533 178.244 176.600 0.185 0.000 1.101 238 E CA -0.257 56.269 56.400 0.210 0.000 1.254 238 E CB 0.789 30.660 29.700 0.284 0.000 1.240 238 E HN 0.517 nan 8.360 nan 0.000 0.439 239 I N 0.249 120.885 120.570 0.110 0.000 2.850 239 I HA -0.236 3.936 4.170 0.003 0.000 0.266 239 I C 0.424 176.364 176.117 -0.295 0.000 1.257 239 I CA 1.190 62.421 61.300 -0.116 0.000 1.465 239 I CB 0.226 38.058 38.000 -0.280 0.000 1.091 239 I HN 0.263 nan 8.210 nan 0.000 0.467 240 Y N -0.506 119.736 120.300 -0.096 0.000 2.681 240 Y HA 0.362 4.913 4.550 0.003 0.000 0.267 240 Y C 1.768 177.484 175.900 -0.308 0.000 1.166 240 Y CA 0.101 58.100 58.100 -0.168 0.000 1.209 240 Y CB -0.100 38.260 38.460 -0.167 0.000 1.161 240 Y HN 0.077 nan 8.280 nan 0.000 0.534 241 A N 0.731 123.385 122.820 -0.278 0.000 1.865 241 A HA -0.163 4.159 4.320 0.003 0.000 0.217 241 A C 2.192 179.505 177.584 -0.453 0.000 1.191 241 A CA 1.960 53.543 52.037 -0.756 0.000 0.623 241 A CB -0.801 17.824 19.000 -0.625 0.000 0.826 241 A HN 0.374 nan 8.150 nan 0.000 0.444 242 A N -0.389 122.325 122.820 -0.177 0.000 2.327 242 A HA 0.322 4.643 4.320 0.003 0.000 0.228 242 A C 1.393 178.937 177.584 -0.066 0.000 1.275 242 A CA 1.171 53.145 52.037 -0.106 0.000 0.875 242 A CB -0.943 18.046 19.000 -0.019 0.000 0.925 242 A HN 0.717 nan 8.150 nan 0.000 0.493 243 T N -2.650 111.864 114.554 -0.067 0.000 3.243 243 T HA 0.412 4.764 4.350 0.003 0.000 0.264 243 T C 0.013 174.674 174.700 -0.065 0.000 1.000 243 T CA -0.277 61.820 62.100 -0.005 0.000 0.901 243 T CB -0.455 68.452 68.868 0.065 0.000 1.083 243 T HN -0.067 nan 8.240 nan 0.000 0.559 244 V N 2.810 122.637 119.914 -0.146 0.000 2.607 244 V HA 0.487 4.608 4.120 0.003 0.000 0.289 244 V C 0.407 176.416 176.094 -0.142 0.000 1.053 244 V CA -0.564 61.571 62.300 -0.274 0.000 0.996 244 V CB 0.311 32.029 31.823 -0.175 0.000 0.995 244 V HN 0.716 nan 8.190 nan 0.000 0.476 245 F N -0.008 119.895 119.950 -0.078 0.000 2.936 245 F HA 0.618 5.146 4.527 0.002 0.000 0.334 245 F C -0.205 175.559 175.800 -0.059 0.000 1.170 245 F CA -0.683 57.276 58.000 -0.069 0.000 1.104 245 F CB 0.204 39.162 39.000 -0.069 0.000 1.216 245 F HN 0.430 nan 8.300 nan 0.000 0.518 246 D N 0.536 120.891 120.400 -0.075 0.000 2.671 246 D HA 0.228 4.869 4.640 0.003 0.000 0.273 246 D C -0.885 175.373 176.300 -0.070 0.000 1.264 246 D CA -0.037 53.965 54.000 0.004 0.000 0.788 246 D CB 2.785 43.624 40.800 0.065 0.000 1.324 246 D HN 0.055 nan 8.370 nan 0.000 0.424 247 T N -0.360 114.179 114.554 -0.024 0.000 2.899 247 T HA 0.556 4.908 4.350 0.003 0.000 0.295 247 T C -2.279 172.395 174.700 -0.044 0.000 1.033 247 T CA -0.976 61.105 62.100 -0.030 0.000 1.084 247 T CB 0.905 69.767 68.868 -0.010 0.000 0.979 247 T HN 0.078 nan 8.240 nan 0.000 0.532 248 P HA 0.186 nan 4.420 nan 0.000 0.274 248 P C -0.056 177.224 177.300 -0.034 0.000 1.260 248 P CA -0.653 62.426 63.100 -0.035 0.000 0.793 248 P CB 0.390 32.071 31.700 -0.032 0.000 1.048 249 Q N -0.302 119.482 119.800 -0.026 0.000 2.368 249 Q HA 0.223 4.565 4.340 0.003 0.000 0.237 249 Q C -0.420 175.592 176.000 0.019 0.000 0.987 249 Q CA -0.378 55.419 55.803 -0.009 0.000 0.896 249 Q CB 0.286 29.006 28.738 -0.029 0.000 1.241 249 Q HN 0.366 nan 8.270 nan 0.000 0.485 250 F N 1.947 121.851 119.950 -0.077 0.000 2.467 250 F HA 0.236 4.765 4.527 0.002 0.000 0.362 250 F C -0.784 174.986 175.800 -0.049 0.000 1.090 250 F CA -0.649 57.310 58.000 -0.067 0.000 1.202 250 F CB 0.545 39.504 39.000 -0.068 0.000 1.113 250 F HN 0.115 nan 8.300 nan 0.000 0.541 251 V N 5.647 125.061 119.914 -0.833 0.000 2.334 251 V HA 0.308 4.430 4.120 0.003 0.000 0.281 251 V C 0.237 175.713 176.094 -1.030 0.000 1.016 251 V CA -0.850 61.001 62.300 -0.748 0.000 0.832 251 V CB 0.469 32.087 31.823 -0.341 0.000 0.999 251 V HN 0.884 nan 8.190 nan 0.000 0.439 252 S N 3.001 118.118 115.700 -0.973 0.000 2.585 252 S HA 0.263 4.735 4.470 0.003 0.000 0.273 252 S C 1.061 175.552 174.600 -0.181 0.000 1.339 252 S CA -0.446 57.471 58.200 -0.472 0.000 1.028 252 S CB 0.703 63.836 63.200 -0.111 0.000 0.906 252 S HN 0.695 nan 8.310 nan 0.000 0.528 253 I N 4.466 125.025 120.570 -0.018 0.000 2.756 253 I HA 0.044 4.215 4.170 0.003 0.000 0.262 253 I C 1.977 178.063 176.117 -0.052 0.000 1.225 253 I CA 1.424 62.708 61.300 -0.026 0.000 1.472 253 I CB -0.933 37.091 38.000 0.041 0.000 1.094 253 I HN 0.756 nan 8.210 nan 0.000 0.454 254 A N -0.095 122.754 122.820 0.048 0.000 1.897 254 A HA -0.175 4.146 4.320 0.003 0.000 0.215 254 A C 2.195 179.728 177.584 -0.084 0.000 1.181 254 A CA 1.562 53.635 52.037 0.061 0.000 0.620 254 A CB -0.647 18.436 19.000 0.138 0.000 0.821 254 A HN 0.518 nan 8.150 nan 0.000 0.443 255 E N -0.233 119.902 120.200 -0.108 0.000 2.153 255 E HA -0.120 4.232 4.350 0.003 0.000 0.194 255 E C 1.449 177.968 176.600 -0.136 0.000 0.988 255 E CA 1.011 57.331 56.400 -0.134 0.000 0.811 255 E CB -0.255 29.349 29.700 -0.161 0.000 0.746 255 E HN 0.679 nan 8.360 nan 0.000 0.466 256 I N 0.788 121.272 120.570 -0.143 0.000 3.444 256 I HA -0.111 4.060 4.170 0.003 0.000 0.287 256 I C 1.352 177.372 176.117 -0.161 0.000 1.302 256 I CA 0.522 61.737 61.300 -0.141 0.000 1.368 256 I CB 0.134 38.056 38.000 -0.131 0.000 1.048 256 I HN 0.115 nan 8.210 nan 0.000 0.487 257 L N -0.261 120.853 121.223 -0.183 0.000 2.693 257 L HA 0.145 4.487 4.340 0.003 0.000 0.235 257 L C 0.479 177.260 176.870 -0.148 0.000 1.127 257 L CA 0.226 54.940 54.840 -0.211 0.000 0.914 257 L CB 0.089 41.940 42.059 -0.346 0.000 1.193 257 L HN 0.045 nan 8.230 nan 0.000 0.502 258 D N -0.095 120.227 120.400 -0.130 0.000 2.479 258 D HA 0.112 4.753 4.640 0.003 0.000 0.218 258 D C 0.158 176.393 176.300 -0.109 0.000 1.177 258 D CA 0.178 54.113 54.000 -0.108 0.000 0.830 258 D CB 0.623 41.362 40.800 -0.102 0.000 1.014 258 D HN 0.247 nan 8.370 nan 0.000 0.503 259 E N 1.060 121.187 120.200 -0.122 0.000 2.191 259 E HA 0.084 4.436 4.350 0.003 0.000 0.278 259 E C 1.277 177.793 176.600 -0.139 0.000 0.972 259 E CA -0.497 55.833 56.400 -0.117 0.000 0.804 259 E CB 1.685 31.319 29.700 -0.111 0.000 1.110 259 E HN -0.046 nan 8.360 nan 0.000 0.394 260 Q N 3.244 122.965 119.800 -0.132 0.000 2.045 260 Q HA -0.305 4.036 4.340 0.003 0.000 0.206 260 Q C 1.494 177.379 176.000 -0.192 0.000 0.991 260 Q CA 1.827 57.532 55.803 -0.163 0.000 0.851 260 Q CB -0.516 28.149 28.738 -0.121 0.000 0.911 260 Q HN 0.777 nan 8.270 nan 0.000 0.418 261 E N 0.221 120.339 120.200 -0.136 0.000 2.339 261 E HA -0.161 4.190 4.350 0.003 0.000 0.201 261 E C 0.456 176.976 176.600 -0.134 0.000 1.015 261 E CA 1.185 57.516 56.400 -0.115 0.000 0.841 261 E CB 0.019 29.669 29.700 -0.082 0.000 0.754 261 E HN 0.535 nan 8.360 nan 0.000 0.508 262 M N -1.068 118.426 119.600 -0.175 0.000 3.470 262 M HA 0.111 4.593 4.480 0.003 0.000 0.454 262 M C 0.507 176.671 176.300 -0.227 0.000 1.631 262 M CA -0.153 55.046 55.300 -0.169 0.000 0.732 262 M CB 1.267 33.794 32.600 -0.121 0.000 1.454 262 M HN -0.207 nan 8.290 nan 0.000 0.521 263 T N -0.379 113.940 114.554 -0.392 0.000 3.051 263 T HA -0.040 4.312 4.350 0.003 0.000 0.269 263 T C 0.519 175.037 174.700 -0.303 0.000 1.127 263 T CA 1.313 63.168 62.100 -0.409 0.000 1.107 263 T CB -0.247 68.284 68.868 -0.561 0.000 0.898 263 T HN 0.475 nan 8.240 nan 0.000 0.517 264 Y N 0.321 120.589 120.300 -0.054 0.000 2.897 264 Y HA 0.361 4.913 4.550 0.002 0.000 0.372 264 Y C 0.246 176.108 175.900 -0.063 0.000 1.034 264 Y CA -1.318 56.751 58.100 -0.052 0.000 1.627 264 Y CB -0.065 38.369 38.460 -0.043 0.000 1.474 264 Y HN 0.098 nan 8.280 nan 0.000 0.517 265 C N 1.198 120.513 119.300 0.026 0.000 2.382 265 C HA 0.225 4.686 4.460 0.003 0.000 0.327 265 C C 0.556 175.517 174.990 -0.047 0.000 1.250 265 C CA -1.202 57.797 59.018 -0.031 0.000 1.707 265 C CB 0.415 28.102 27.740 -0.088 0.000 2.272 265 C HN 0.493 nan 8.230 nan 0.000 0.506 266 N N 2.169 120.835 118.700 -0.056 0.000 2.423 266 N HA 0.004 4.746 4.740 0.003 0.000 0.275 266 N C 0.939 176.396 175.510 -0.088 0.000 1.283 266 N CA 0.425 53.439 53.050 -0.059 0.000 0.932 266 N CB 0.400 38.843 38.487 -0.073 0.000 1.185 266 N HN 0.605 nan 8.380 nan 0.000 0.483 267 K N 1.626 121.987 120.400 -0.064 0.000 2.555 267 K HA -0.038 4.284 4.320 0.003 0.000 0.193 267 K C 0.188 176.785 176.600 -0.005 0.000 1.032 267 K CA 0.402 56.643 56.287 -0.076 0.000 1.004 267 K CB 0.469 32.967 32.500 -0.003 0.000 0.804 267 K HN 0.465 nan 8.250 nan 0.000 0.496 268 D N 0.656 121.051 120.400 -0.008 0.000 2.249 268 D HA -0.035 4.607 4.640 0.003 0.000 0.205 268 D C 1.202 177.509 176.300 0.012 0.000 0.962 268 D CA 0.841 54.871 54.000 0.049 0.000 0.860 268 D CB 0.256 41.088 40.800 0.053 0.000 0.955 268 D HN 0.174 nan 8.370 nan 0.000 0.505 269 L N 0.560 121.701 121.223 -0.136 0.000 2.685 269 L HA 0.157 4.498 4.340 0.003 0.000 0.233 269 L C -0.139 176.570 176.870 -0.267 0.000 1.173 269 L CA -0.070 54.640 54.840 -0.216 0.000 0.961 269 L CB 0.612 42.492 42.059 -0.298 0.000 1.217 269 L HN -0.291 nan 8.230 nan 0.000 0.478 270 V N -0.046 119.610 119.914 -0.430 0.000 2.407 270 V HA 0.418 4.539 4.120 0.003 0.000 0.291 270 V C -0.505 175.442 176.094 -0.244 0.000 1.018 270 V CA -0.612 61.486 62.300 -0.337 0.000 0.842 270 V CB 1.121 32.728 31.823 -0.359 0.000 0.996 270 V HN 0.188 nan 8.190 nan 0.000 0.426 271 H N 4.810 124.097 119.070 0.362 0.000 2.717 271 H HA 0.632 5.190 4.556 0.002 0.000 0.366 271 H C -0.940 174.606 175.328 0.362 0.000 1.132 271 H CA -0.690 55.587 56.048 0.381 0.000 1.180 271 H CB 2.803 32.718 29.762 0.255 0.000 1.678 271 H HN 0.435 nan 8.280 nan 0.000 0.537 272 I N 2.028 122.900 120.570 0.504 0.000 2.530 272 I HA 0.305 4.477 4.170 0.003 0.000 0.297 272 I C -0.203 176.105 176.117 0.318 0.000 1.011 272 I CA -1.047 60.495 61.300 0.402 0.000 1.107 272 I CB 2.322 40.577 38.000 0.424 0.000 1.285 272 I HN 0.128 nan 8.210 nan 0.000 0.436 273 V N 6.015 126.094 119.914 0.274 0.000 2.628 273 V HA 0.502 4.623 4.120 0.003 0.000 0.306 273 V C -1.203 175.065 176.094 0.291 0.000 1.045 273 V CA -0.553 61.893 62.300 0.243 0.000 0.905 273 V CB 2.132 34.074 31.823 0.198 0.000 0.997 273 V HN 0.551 nan 8.190 nan 0.000 0.436 274 Y N 2.237 122.579 120.300 0.070 0.000 2.655 274 Y HA 0.777 5.328 4.550 0.002 0.000 0.336 274 Y C -0.231 175.683 175.900 0.023 0.000 1.154 274 Y CA -0.346 57.767 58.100 0.022 0.000 1.055 274 Y CB 2.285 40.739 38.460 -0.010 0.000 1.295 274 Y HN 0.694 nan 8.280 nan 0.000 0.465 275 S N 0.934 116.200 115.700 -0.725 0.000 2.636 275 S HA 0.502 4.974 4.470 0.003 0.000 0.268 275 S C -1.399 172.762 174.600 -0.731 0.000 1.159 275 S CA -0.647 57.260 58.200 -0.488 0.000 0.815 275 S CB 0.724 63.759 63.200 -0.275 0.000 1.130 275 S HN 0.682 nan 8.310 nan 0.000 0.471 276 L N 2.104 123.122 121.223 -0.341 0.000 2.857 276 L HA 0.302 4.643 4.340 0.003 0.000 0.249 276 L C 1.559 178.308 176.870 -0.201 0.000 1.172 276 L CA -0.048 54.638 54.840 -0.257 0.000 0.980 276 L CB 0.329 42.309 42.059 -0.131 0.000 1.299 276 L HN 0.543 nan 8.230 nan 0.000 0.535 277 S N 0.182 115.751 115.700 -0.218 0.000 2.383 277 S HA -0.071 4.401 4.470 0.003 0.000 0.227 277 S C 1.859 176.360 174.600 -0.164 0.000 1.026 277 S CA 1.082 59.180 58.200 -0.169 0.000 0.981 277 S CB 0.099 63.204 63.200 -0.158 0.000 0.818 277 S HN 0.348 nan 8.310 nan 0.000 0.472 278 K N 1.573 121.828 120.400 -0.241 0.000 2.108 278 K HA 0.067 4.388 4.320 0.003 0.000 0.204 278 K C 0.525 177.100 176.600 -0.041 0.000 1.036 278 K CA 0.996 57.169 56.287 -0.190 0.000 0.965 278 K CB -0.994 31.222 32.500 -0.474 0.000 0.804 278 K HN 0.453 nan 8.250 nan 0.000 0.454 279 D N 0.266 120.658 120.400 -0.013 0.000 2.870 279 D HA 0.132 4.774 4.640 0.003 0.000 0.241 279 D C 0.775 177.277 176.300 0.337 0.000 1.234 279 D CA 0.158 54.252 54.000 0.157 0.000 0.844 279 D CB 0.065 40.978 40.800 0.188 0.000 1.051 279 D HN 0.039 nan 8.370 nan 0.000 0.469 280 M N -1.202 118.527 119.600 0.215 0.000 3.592 280 M HA 0.101 4.583 4.480 0.003 0.000 0.539 280 M C 0.747 177.047 176.300 -0.001 0.000 1.597 280 M CA 0.130 55.511 55.300 0.135 0.000 0.862 280 M CB 0.807 33.325 32.600 -0.136 0.000 2.096 280 M HN 0.240 nan 8.290 nan 0.000 0.727 281 G N 2.849 111.652 108.800 0.006 0.000 2.395 281 G HA2 -0.231 3.731 3.960 0.003 0.000 0.292 281 G HA3 -0.231 3.731 3.960 0.003 0.000 0.292 281 G C -0.088 174.726 174.900 -0.144 0.000 0.953 281 G CA 0.424 45.500 45.100 -0.040 0.000 1.207 281 G HN 0.530 nan 8.290 nan 0.000 0.503 282 L N 0.238 121.334 121.223 -0.212 0.000 3.083 282 L HA 0.205 4.547 4.340 0.003 0.000 0.286 282 L C -0.736 176.022 176.870 -0.186 0.000 1.307 282 L CA -1.428 53.182 54.840 -0.384 0.000 0.897 282 L CB 0.985 42.642 42.059 -0.671 0.000 1.306 282 L HN 0.120 nan 8.230 nan 0.000 0.569 283 P HA -0.178 nan 4.420 nan 0.000 0.216 283 P C 1.602 178.942 177.300 0.067 0.000 1.150 283 P CA 1.609 64.704 63.100 -0.007 0.000 0.837 283 P CB 0.292 31.994 31.700 0.003 0.000 0.786 284 G N -0.919 107.936 108.800 0.092 0.000 2.479 284 G HA2 -0.229 3.733 3.960 0.003 0.000 0.220 284 G HA3 -0.229 3.733 3.960 0.003 0.000 0.220 284 G C 1.109 176.205 174.900 0.327 0.000 1.115 284 G CA 0.159 45.372 45.100 0.188 0.000 0.757 284 G HN 0.126 nan 8.290 nan 0.000 0.560 285 F N 0.417 120.356 119.950 -0.019 0.000 2.661 285 F HA 0.226 4.755 4.527 0.003 0.000 0.298 285 F C 1.340 177.137 175.800 -0.005 0.000 1.137 285 F CA -0.265 57.721 58.000 -0.024 0.000 1.454 285 F CB 0.022 39.008 39.000 -0.023 0.000 1.103 285 F HN 0.018 nan 8.300 nan 0.000 0.577 286 R N -0.077 120.535 120.500 0.187 0.000 3.264 286 R HA -0.146 4.196 4.340 0.003 0.000 0.251 286 R C -0.935 175.432 176.300 0.113 0.000 0.971 286 R CA 0.267 56.434 56.100 0.112 0.000 0.658 286 R CB -2.716 27.634 30.300 0.083 0.000 1.095 286 R HN 0.031 nan 8.270 nan 0.000 0.443 287 V N 0.392 120.383 119.914 0.127 0.000 2.258 287 V HA 0.358 4.479 4.120 0.003 0.000 0.258 287 V C 1.425 177.582 176.094 0.105 0.000 1.121 287 V CA -0.022 62.372 62.300 0.156 0.000 0.942 287 V CB 1.287 33.241 31.823 0.218 0.000 1.170 287 V HN 0.417 nan 8.190 nan 0.000 0.487 288 G N 5.034 113.903 108.800 0.116 0.000 2.356 288 G HA2 0.666 4.628 3.960 0.003 0.000 0.298 288 G HA3 0.666 4.628 3.960 0.003 0.000 0.298 288 G C -0.699 174.291 174.900 0.150 0.000 1.145 288 G CA -0.366 44.795 45.100 0.100 0.000 0.850 288 G HN 0.384 nan 8.290 nan 0.000 0.487 289 I N 1.969 122.634 120.570 0.158 0.000 2.582 289 I HA 0.437 4.609 4.170 0.003 0.000 0.292 289 I C -0.437 175.798 176.117 0.198 0.000 1.066 289 I CA -0.899 60.521 61.300 0.201 0.000 1.053 289 I CB 2.002 40.158 38.000 0.259 0.000 1.241 289 I HN 0.316 nan 8.210 nan 0.000 0.421 290 I N 5.923 126.600 120.570 0.178 0.000 2.410 290 I HA 0.245 4.416 4.170 0.003 0.000 0.286 290 I C -1.410 174.821 176.117 0.189 0.000 1.009 290 I CA -0.756 60.646 61.300 0.170 0.000 1.111 290 I CB 2.048 40.115 38.000 0.111 0.000 1.262 290 I HN 0.450 nan 8.210 nan 0.000 0.443 291 Y N 6.401 126.753 120.300 0.086 0.000 2.575 291 Y HA 0.407 4.959 4.550 0.002 0.000 0.326 291 Y C 0.091 176.022 175.900 0.051 0.000 0.979 291 Y CA -0.169 57.952 58.100 0.034 0.000 1.286 291 Y CB 1.297 39.761 38.460 0.007 0.000 1.093 291 Y HN 0.516 nan 8.280 nan 0.000 0.501 292 S N 3.467 119.069 115.700 -0.163 0.000 2.646 292 S HA 0.366 4.838 4.470 0.003 0.000 0.276 292 S C 0.271 174.721 174.600 -0.250 0.000 1.222 292 S CA -0.387 57.846 58.200 0.055 0.000 1.014 292 S CB 0.541 63.865 63.200 0.207 0.000 0.991 292 S HN 0.641 nan 8.310 nan 0.000 0.533 293 F N 1.463 121.428 119.950 0.025 0.000 2.695 293 F HA 0.361 4.889 4.527 0.003 0.000 0.303 293 F C 1.140 176.941 175.800 0.002 0.000 1.091 293 F CA -0.321 57.666 58.000 -0.021 0.000 1.300 293 F CB 0.267 39.265 39.000 -0.004 0.000 1.071 293 F HN 0.402 nan 8.300 nan 0.000 0.578 294 N N 1.073 119.898 118.700 0.208 0.000 2.485 294 N HA 0.036 4.778 4.740 0.003 0.000 0.243 294 N C 0.262 175.839 175.510 0.111 0.000 0.987 294 N CA 0.111 53.272 53.050 0.185 0.000 0.940 294 N CB 0.868 39.542 38.487 0.312 0.000 1.122 294 N HN 0.081 nan 8.380 nan 0.000 0.509 295 D N 1.795 122.236 120.400 0.069 0.000 2.172 295 D HA -0.193 4.448 4.640 0.003 0.000 0.196 295 D C 0.835 177.163 176.300 0.046 0.000 0.999 295 D CA 1.482 55.505 54.000 0.038 0.000 0.856 295 D CB 0.363 41.185 40.800 0.037 0.000 0.934 295 D HN 0.587 nan 8.370 nan 0.000 0.453 296 D N -0.066 120.374 120.400 0.067 0.000 2.097 296 D HA -0.092 4.549 4.640 0.003 0.000 0.197 296 D C 2.327 178.662 176.300 0.057 0.000 0.984 296 D CA 0.586 54.623 54.000 0.063 0.000 0.826 296 D CB -0.393 40.452 40.800 0.076 0.000 0.973 296 D HN 0.099 nan 8.370 nan 0.000 0.460 297 V N 1.373 121.336 119.914 0.082 0.000 2.332 297 V HA -0.229 3.892 4.120 0.003 0.000 0.248 297 V C 2.776 178.885 176.094 0.026 0.000 1.055 297 V CA 1.075 63.406 62.300 0.051 0.000 1.038 297 V CB -0.482 31.394 31.823 0.089 0.000 0.651 297 V HN 0.033 nan 8.190 nan 0.000 0.450 298 V N 0.617 120.547 119.914 0.027 0.000 2.278 298 V HA -0.328 3.794 4.120 0.003 0.000 0.251 298 V C 2.344 178.432 176.094 -0.010 0.000 1.062 298 V CA 2.437 64.730 62.300 -0.012 0.000 1.038 298 V CB -0.885 30.913 31.823 -0.042 0.000 0.646 298 V HN 0.586 nan 8.190 nan 0.000 0.447 299 N N -0.515 118.188 118.700 0.005 0.000 2.028 299 N HA -0.193 4.549 4.740 0.003 0.000 0.194 299 N C 1.946 177.459 175.510 0.006 0.000 1.050 299 N CA 1.901 54.956 53.050 0.008 0.000 0.848 299 N CB -1.099 37.403 38.487 0.025 0.000 1.038 299 N HN 0.542 nan 8.380 nan 0.000 0.423 300 C N 1.386 120.693 119.300 0.012 0.000 2.391 300 C HA -0.130 4.331 4.460 0.003 0.000 0.276 300 C C 2.797 177.788 174.990 0.002 0.000 1.217 300 C CA 1.373 60.396 59.018 0.009 0.000 1.766 300 C CB -1.328 26.418 27.740 0.011 0.000 2.046 300 C HN 0.497 nan 8.230 nan 0.000 0.475 301 A N -0.538 122.283 122.820 0.001 0.000 1.969 301 A HA -0.159 4.163 4.320 0.003 0.000 0.218 301 A C 2.372 179.949 177.584 -0.011 0.000 1.169 301 A CA 1.622 53.662 52.037 0.005 0.000 0.635 301 A CB -0.694 18.311 19.000 0.007 0.000 0.810 301 A HN 0.740 nan 8.150 nan 0.000 0.445 302 R N -0.205 120.280 120.500 -0.026 0.000 2.073 302 R HA -0.070 4.272 4.340 0.003 0.000 0.229 302 R C 2.039 178.298 176.300 -0.069 0.000 1.120 302 R CA 1.536 57.608 56.100 -0.048 0.000 0.967 302 R CB -0.194 30.058 30.300 -0.081 0.000 0.862 302 R HN 0.499 nan 8.270 nan 0.000 0.436 303 K N -0.141 120.235 120.400 -0.039 0.000 2.097 303 K HA -0.109 4.212 4.320 0.003 0.000 0.206 303 K C 2.052 178.510 176.600 -0.236 0.000 1.049 303 K CA 1.608 57.852 56.287 -0.071 0.000 0.933 303 K CB -0.031 32.462 32.500 -0.010 0.000 0.717 303 K HN 0.211 nan 8.250 nan 0.000 0.442 304 M N 0.552 120.087 119.600 -0.109 0.000 2.419 304 M HA -0.092 4.389 4.480 0.003 0.000 0.264 304 M C 2.110 178.371 176.300 -0.065 0.000 1.082 304 M CA 1.026 56.326 55.300 -0.001 0.000 1.119 304 M CB -0.078 32.582 32.600 0.100 0.000 1.398 304 M HN 0.134 nan 8.290 nan 0.000 0.453 305 S N 0.007 115.615 115.700 -0.154 0.000 2.500 305 S HA -0.106 4.365 4.470 0.003 0.000 0.239 305 S C 1.773 176.192 174.600 -0.302 0.000 0.989 305 S CA 1.309 59.428 58.200 -0.136 0.000 0.951 305 S CB -0.696 62.458 63.200 -0.076 0.000 0.759 305 S HN 0.562 nan 8.310 nan 0.000 0.523 306 S N 0.484 115.768 115.700 -0.694 0.000 2.474 306 S HA 0.081 4.552 4.470 0.003 0.000 0.235 306 S C 1.164 175.448 174.600 -0.527 0.000 0.997 306 S CA 0.292 57.956 58.200 -0.893 0.000 0.949 306 S CB -0.882 61.362 63.200 -1.592 0.000 0.766 306 S HN 0.530 nan 8.310 nan 0.000 0.517 307 F N 2.101 121.932 119.950 -0.199 0.000 2.710 307 F HA 0.390 4.918 4.527 0.003 0.000 0.298 307 F C 1.790 177.552 175.800 -0.064 0.000 1.137 307 F CA 0.046 57.979 58.000 -0.111 0.000 1.444 307 F CB -0.078 38.863 39.000 -0.097 0.000 1.111 307 F HN 0.425 nan 8.300 nan 0.000 0.580 308 G N 0.401 109.252 108.800 0.085 0.000 4.988 308 G HA2 0.372 4.334 3.960 0.003 0.000 0.227 308 G HA3 0.372 4.334 3.960 0.003 0.000 0.227 308 G C -0.361 174.558 174.900 0.032 0.000 0.955 308 G CA -0.360 44.782 45.100 0.071 0.000 0.784 308 G HN 0.006 nan 8.290 nan 0.000 0.537 309 L N 0.975 122.197 121.223 -0.002 0.000 2.453 309 L HA 0.195 4.536 4.340 0.003 0.000 0.272 309 L C 0.839 177.707 176.870 -0.004 0.000 1.182 309 L CA -0.428 54.415 54.840 0.005 0.000 0.858 309 L CB 1.156 43.226 42.059 0.018 0.000 1.120 309 L HN -0.083 nan 8.230 nan 0.000 0.474 310 V N 2.460 122.355 119.914 -0.030 0.000 2.843 310 V HA -0.047 4.075 4.120 0.003 0.000 0.305 310 V C 0.799 176.814 176.094 -0.132 0.000 1.065 310 V CA -0.008 62.236 62.300 -0.092 0.000 1.116 310 V CB 1.489 33.194 31.823 -0.196 0.000 0.968 310 V HN 0.847 nan 8.190 nan 0.000 0.487 311 S N 2.621 118.242 115.700 -0.133 0.000 2.537 311 S HA 0.015 4.486 4.470 0.003 0.000 0.286 311 S C 1.621 176.121 174.600 -0.166 0.000 1.299 311 S CA 0.044 58.166 58.200 -0.130 0.000 1.067 311 S CB 0.705 63.821 63.200 -0.139 0.000 0.864 311 S HN 1.072 nan 8.310 nan 0.000 0.494 312 T N 2.848 117.326 114.554 -0.128 0.000 2.737 312 T HA -0.271 4.080 4.350 0.003 0.000 0.269 312 T C 1.700 176.329 174.700 -0.118 0.000 1.040 312 T CA 1.760 63.775 62.100 -0.140 0.000 1.142 312 T CB -0.524 68.281 68.868 -0.105 0.000 0.861 312 T HN 0.771 nan 8.240 nan 0.000 0.456 313 Q N 0.894 120.622 119.800 -0.120 0.000 2.084 313 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 313 Q C 2.174 178.158 176.000 -0.027 0.000 0.978 313 Q CA 1.920 57.677 55.803 -0.077 0.000 0.844 313 Q CB -0.434 28.247 28.738 -0.096 0.000 0.898 313 Q HN 0.636 nan 8.270 nan 0.000 0.426 314 T N 0.770 115.238 114.554 -0.143 0.000 2.896 314 T HA -0.089 4.262 4.350 0.003 0.000 0.263 314 T C 1.686 176.374 174.700 -0.021 0.000 1.050 314 T CA 1.048 63.045 62.100 -0.171 0.000 1.140 314 T CB -0.068 68.591 68.868 -0.348 0.000 0.877 314 T HN 0.366 nan 8.240 nan 0.000 0.457 315 Q N -0.068 119.614 119.800 -0.196 0.000 2.030 315 Q HA -0.154 4.187 4.340 0.003 0.000 0.204 315 Q C 2.062 178.074 176.000 0.020 0.000 0.986 315 Q CA 1.711 57.294 55.803 -0.366 0.000 0.843 315 Q CB -0.367 28.028 28.738 -0.571 0.000 0.904 315 Q HN 0.588 nan 8.270 nan 0.000 0.420 316 Y N 0.285 120.546 120.300 -0.065 0.000 2.165 316 Y HA -0.307 4.245 4.550 0.002 0.000 0.286 316 Y C 1.987 177.938 175.900 0.084 0.000 1.155 316 Y CA 1.749 59.851 58.100 0.003 0.000 1.164 316 Y CB -0.289 38.162 38.460 -0.015 0.000 0.978 316 Y HN 0.146 nan 8.280 nan 0.000 0.513 317 F N -0.199 119.854 119.950 0.172 0.000 2.186 317 F HA -0.203 4.326 4.527 0.002 0.000 0.299 317 F C 1.763 177.617 175.800 0.091 0.000 1.090 317 F CA 1.589 59.680 58.000 0.151 0.000 1.307 317 F CB -0.354 38.725 39.000 0.131 0.000 1.019 317 F HN 0.015 nan 8.300 nan 0.000 0.489 318 L N -0.324 121.022 121.223 0.206 0.000 2.072 318 L HA -0.087 4.255 4.340 0.003 0.000 0.205 318 L C 2.842 179.699 176.870 -0.022 0.000 1.079 318 L CA 0.915 55.829 54.840 0.124 0.000 0.752 318 L CB -1.220 41.082 42.059 0.405 0.000 0.906 318 L HN 0.204 nan 8.230 nan 0.000 0.436 319 A N 0.491 123.343 122.820 0.053 0.000 1.859 319 A HA -0.291 4.030 4.320 0.003 0.000 0.217 319 A C 2.543 180.043 177.584 -0.141 0.000 1.198 319 A CA 2.281 54.301 52.037 -0.029 0.000 0.629 319 A CB -0.982 17.986 19.000 -0.054 0.000 0.830 319 A HN 0.407 nan 8.150 nan 0.000 0.446 320 A N -0.835 121.848 122.820 -0.228 0.000 1.865 320 A HA -0.196 4.125 4.320 0.003 0.000 0.217 320 A C 2.365 179.869 177.584 -0.134 0.000 1.191 320 A CA 2.293 54.232 52.037 -0.163 0.000 0.623 320 A CB -0.619 18.283 19.000 -0.164 0.000 0.826 320 A HN 0.681 nan 8.150 nan 0.000 0.444 321 M N -0.474 118.857 119.600 -0.450 0.000 2.067 321 M HA -0.069 4.412 4.480 0.003 0.000 0.260 321 M C 1.668 177.625 176.300 -0.570 0.000 1.069 321 M CA 1.742 56.398 55.300 -1.073 0.000 1.117 321 M CB -0.265 31.476 32.600 -1.432 0.000 1.334 321 M HN 0.363 nan 8.290 nan 0.000 0.407 322 L N -0.199 120.824 121.223 -0.334 0.000 2.633 322 L HA -0.078 4.263 4.340 0.003 0.000 0.235 322 L C 1.869 178.709 176.870 -0.051 0.000 1.163 322 L CA 0.183 54.919 54.840 -0.173 0.000 0.859 322 L CB -0.450 41.492 42.059 -0.195 0.000 0.973 322 L HN 0.315 nan 8.230 nan 0.000 0.451 323 S N -1.461 114.205 115.700 -0.056 0.000 2.528 323 S HA -0.046 4.426 4.470 0.003 0.000 0.219 323 S C 0.789 175.426 174.600 0.062 0.000 0.985 323 S CA 0.077 58.281 58.200 0.006 0.000 0.914 323 S CB -0.115 63.081 63.200 -0.007 0.000 0.776 323 S HN 0.338 nan 8.310 nan 0.000 0.526 324 D N 1.771 122.228 120.400 0.096 0.000 2.453 324 D HA 0.111 4.752 4.640 0.003 0.000 0.223 324 D C 0.624 177.041 176.300 0.195 0.000 1.183 324 D CA -0.005 54.110 54.000 0.192 0.000 0.933 324 D CB 0.703 41.708 40.800 0.341 0.000 1.038 324 D HN -0.068 nan 8.370 nan 0.000 0.513 325 E N 2.786 123.069 120.200 0.139 0.000 2.070 325 E HA -0.220 4.131 4.350 0.003 0.000 0.197 325 E C 1.702 178.377 176.600 0.125 0.000 1.004 325 E CA 1.129 57.596 56.400 0.113 0.000 0.805 325 E CB -0.109 29.640 29.700 0.082 0.000 0.744 325 E HN 0.532 nan 8.360 nan 0.000 0.451 326 K N -0.580 119.911 120.400 0.152 0.000 2.113 326 K HA -0.198 4.124 4.320 0.003 0.000 0.208 326 K C 2.023 178.739 176.600 0.194 0.000 1.047 326 K CA 1.364 57.744 56.287 0.155 0.000 0.928 326 K CB -0.292 32.309 32.500 0.168 0.000 0.716 326 K HN 0.132 nan 8.250 nan 0.000 0.446 327 F N 0.728 120.744 119.950 0.110 0.000 2.074 327 F HA -0.119 4.409 4.527 0.003 0.000 0.293 327 F C 1.730 177.580 175.800 0.082 0.000 1.116 327 F CA 1.224 59.272 58.000 0.079 0.000 1.212 327 F CB -0.587 38.370 39.000 -0.072 0.000 0.998 327 F HN -0.211 nan 8.300 nan 0.000 0.471 328 V N 0.717 120.535 119.914 -0.160 0.000 2.688 328 V HA -0.270 3.852 4.120 0.003 0.000 0.256 328 V C 1.757 177.839 176.094 -0.019 0.000 1.084 328 V CA 2.130 64.351 62.300 -0.131 0.000 1.103 328 V CB -0.770 31.121 31.823 0.114 0.000 0.688 328 V HN 0.407 nan 8.190 nan 0.000 0.480 329 D N -0.670 119.724 120.400 -0.010 0.000 2.277 329 D HA -0.044 4.598 4.640 0.003 0.000 0.209 329 D C 2.001 178.294 176.300 -0.013 0.000 0.970 329 D CA 0.674 54.676 54.000 0.004 0.000 0.874 329 D CB 0.014 40.830 40.800 0.027 0.000 0.982 329 D HN 0.427 nan 8.370 nan 0.000 0.504 330 N N 0.439 119.132 118.700 -0.011 0.000 2.173 330 N HA -0.138 4.604 4.740 0.003 0.000 0.184 330 N C 1.606 177.097 175.510 -0.032 0.000 1.025 330 N CA 0.593 53.649 53.050 0.010 0.000 0.852 330 N CB -0.320 38.218 38.487 0.085 0.000 0.998 330 N HN -0.033 nan 8.380 nan 0.000 0.427 331 F N 1.391 121.152 119.950 -0.316 0.000 2.065 331 F HA -0.113 4.416 4.527 0.002 0.000 0.298 331 F C 1.938 177.643 175.800 -0.157 0.000 1.112 331 F CA 1.427 59.224 58.000 -0.338 0.000 1.212 331 F CB -0.643 37.891 39.000 -0.777 0.000 0.975 331 F HN 0.067 nan 8.300 nan 0.000 0.476 332 L N -0.083 121.025 121.223 -0.192 0.000 2.013 332 L HA -0.284 4.057 4.340 0.003 0.000 0.212 332 L C 2.826 179.570 176.870 -0.211 0.000 1.073 332 L CA 1.964 56.675 54.840 -0.215 0.000 0.753 332 L CB -0.750 41.271 42.059 -0.063 0.000 0.890 332 L HN 0.170 nan 8.230 nan 0.000 0.432 333 R N -0.199 120.222 120.500 -0.132 0.000 2.066 333 R HA -0.158 4.184 4.340 0.003 0.000 0.232 333 R C 2.286 178.522 176.300 -0.106 0.000 1.131 333 R CA 1.268 57.314 56.100 -0.090 0.000 0.955 333 R CB -0.041 30.231 30.300 -0.046 0.000 0.851 333 R HN 0.303 nan 8.270 nan 0.000 0.432 334 E N 0.109 120.235 120.200 -0.124 0.000 2.051 334 E HA -0.171 4.181 4.350 0.003 0.000 0.192 334 E C 1.868 178.370 176.600 -0.163 0.000 0.991 334 E CA 1.290 57.627 56.400 -0.106 0.000 0.799 334 E CB -0.316 29.348 29.700 -0.060 0.000 0.748 334 E HN 0.207 nan 8.360 nan 0.000 0.449 335 S N 0.044 115.540 115.700 -0.339 0.000 2.400 335 S HA -0.177 4.294 4.470 0.003 0.000 0.232 335 S C 1.932 176.435 174.600 -0.163 0.000 1.025 335 S CA 1.288 59.274 58.200 -0.356 0.000 0.993 335 S CB -0.052 62.709 63.200 -0.732 0.000 0.808 335 S HN 0.345 nan 8.310 nan 0.000 0.478 336 A N 0.980 123.726 122.820 -0.123 0.000 1.929 336 A HA 0.083 4.404 4.320 0.003 0.000 0.216 336 A C 2.212 179.804 177.584 0.013 0.000 1.176 336 A CA 1.223 53.254 52.037 -0.010 0.000 0.628 336 A CB -0.530 18.463 19.000 -0.012 0.000 0.816 336 A HN 0.582 nan 8.150 nan 0.000 0.444 337 M N -0.661 118.922 119.600 -0.029 0.000 2.066 337 M HA -0.190 4.292 4.480 0.003 0.000 0.259 337 M C 2.488 178.760 176.300 -0.047 0.000 1.074 337 M CA 1.834 57.118 55.300 -0.026 0.000 1.114 337 M CB -0.454 32.129 32.600 -0.029 0.000 1.306 337 M HN 0.391 nan 8.290 nan 0.000 0.411 338 R N 0.415 120.886 120.500 -0.049 0.000 2.094 338 R HA -0.180 4.161 4.340 0.003 0.000 0.239 338 R C 2.142 178.394 176.300 -0.081 0.000 1.137 338 R CA 1.500 57.571 56.100 -0.048 0.000 0.943 338 R CB -1.107 29.180 30.300 -0.022 0.000 0.850 338 R HN 0.396 nan 8.270 nan 0.000 0.433 339 L N 0.227 121.409 121.223 -0.068 0.000 2.081 339 L HA -0.184 4.157 4.340 0.003 0.000 0.212 339 L C 2.636 179.229 176.870 -0.462 0.000 1.080 339 L CA 1.592 56.362 54.840 -0.117 0.000 0.754 339 L CB -0.852 41.244 42.059 0.061 0.000 0.893 339 L HN 0.440 nan 8.230 nan 0.000 0.433 340 G N -0.891 107.670 108.800 -0.397 0.000 2.404 340 G HA2 -0.214 3.747 3.960 0.003 0.000 0.215 340 G HA3 -0.214 3.747 3.960 0.003 0.000 0.215 340 G C 1.698 176.424 174.900 -0.290 0.000 1.174 340 G CA 0.195 45.001 45.100 -0.491 0.000 0.780 340 G HN 0.071 nan 8.290 nan 0.000 0.537 341 K N 0.584 120.881 120.400 -0.172 0.000 2.074 341 K HA -0.134 4.188 4.320 0.003 0.000 0.209 341 K C 2.573 179.090 176.600 -0.138 0.000 1.048 341 K CA 1.547 57.762 56.287 -0.121 0.000 0.926 341 K CB -0.157 32.292 32.500 -0.084 0.000 0.713 341 K HN 0.282 nan 8.250 nan 0.000 0.444 342 R N 0.059 120.449 120.500 -0.183 0.000 2.062 342 R HA -0.102 4.240 4.340 0.003 0.000 0.229 342 R C 2.493 178.525 176.300 -0.447 0.000 1.128 342 R CA 1.609 57.580 56.100 -0.215 0.000 0.960 342 R CB -0.691 29.498 30.300 -0.185 0.000 0.855 342 R HN 0.350 nan 8.270 nan 0.000 0.432 343 H N 1.000 119.614 119.070 -0.760 0.000 2.319 343 H HA -0.118 4.440 4.556 0.002 0.000 0.299 343 H C 1.344 176.442 175.328 -0.383 0.000 1.092 343 H CA 2.263 57.784 56.048 -0.879 0.000 1.302 343 H CB 0.115 29.336 29.762 -0.902 0.000 1.373 343 H HN 0.221 nan 8.280 nan 0.000 0.497 344 K N -0.522 119.755 120.400 -0.205 0.000 2.032 344 K HA -0.214 4.107 4.320 0.003 0.000 0.209 344 K C 2.432 178.977 176.600 -0.093 0.000 1.048 344 K CA 1.581 57.809 56.287 -0.099 0.000 0.927 344 K CB -0.446 32.039 32.500 -0.024 0.000 0.712 344 K HN 0.527 nan 8.250 nan 0.000 0.441 345 H N -0.525 118.431 119.070 -0.189 0.000 2.267 345 H HA -0.188 4.370 4.556 0.003 0.000 0.297 345 H C 2.089 177.333 175.328 -0.140 0.000 1.080 345 H CA 1.671 57.639 56.048 -0.135 0.000 1.278 345 H CB -0.035 29.669 29.762 -0.097 0.000 1.365 345 H HN 0.156 nan 8.280 nan 0.000 0.489 346 F N 1.192 120.939 119.950 -0.338 0.000 2.250 346 F HA -0.178 4.350 4.527 0.002 0.000 0.301 346 F C 2.454 178.081 175.800 -0.287 0.000 1.077 346 F CA 1.630 59.410 58.000 -0.367 0.000 1.348 346 F CB -0.451 38.314 39.000 -0.391 0.000 1.040 346 F HN 0.083 nan 8.300 nan 0.000 0.509 347 T N 0.130 114.470 114.554 -0.356 0.000 2.812 347 T HA -0.126 4.225 4.350 0.003 0.000 0.264 347 T C 1.745 176.308 174.700 -0.229 0.000 1.042 347 T CA 1.394 63.303 62.100 -0.319 0.000 1.140 347 T CB -0.180 68.494 68.868 -0.323 0.000 0.870 347 T HN 0.213 nan 8.240 nan 0.000 0.445 348 N N 1.069 119.670 118.700 -0.165 0.000 2.188 348 N HA -0.011 4.730 4.740 0.003 0.000 0.184 348 N C 2.158 177.575 175.510 -0.155 0.000 1.018 348 N CA 1.104 54.092 53.050 -0.103 0.000 0.858 348 N CB -0.855 37.618 38.487 -0.023 0.000 0.989 348 N HN 0.453 nan 8.380 nan 0.000 0.426 349 G N 1.500 110.152 108.800 -0.247 0.000 2.469 349 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 349 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 349 G C 1.563 176.272 174.900 -0.319 0.000 1.150 349 G CA 0.593 45.505 45.100 -0.313 0.000 0.763 349 G HN 0.268 nan 8.290 nan 0.000 0.561 350 L N -0.306 120.676 121.223 -0.401 0.000 2.270 350 L HA 0.127 4.469 4.340 0.003 0.000 0.210 350 L C 2.710 179.470 176.870 -0.184 0.000 1.104 350 L CA 0.382 55.034 54.840 -0.313 0.000 0.804 350 L CB -0.211 41.628 42.059 -0.367 0.000 0.937 350 L HN 0.090 nan 8.230 nan 0.000 0.450 351 E N 0.223 120.330 120.200 -0.154 0.000 2.204 351 E HA -0.146 4.205 4.350 0.003 0.000 0.194 351 E C 2.304 178.854 176.600 -0.084 0.000 0.989 351 E CA 0.902 57.245 56.400 -0.095 0.000 0.824 351 E CB 0.051 29.709 29.700 -0.069 0.000 0.756 351 E HN 0.279 nan 8.360 nan 0.000 0.477 352 V N 1.122 120.978 119.914 -0.096 0.000 2.261 352 V HA -0.211 3.910 4.120 0.003 0.000 0.246 352 V C 2.409 178.457 176.094 -0.077 0.000 1.047 352 V CA 1.859 64.113 62.300 -0.077 0.000 1.015 352 V CB -0.487 31.290 31.823 -0.078 0.000 0.642 352 V HN 0.253 nan 8.190 nan 0.000 0.446 353 V N -0.949 118.908 119.914 -0.094 0.000 3.602 353 V HA 0.487 4.608 4.120 0.003 0.000 0.289 353 V C 1.328 177.367 176.094 -0.091 0.000 1.265 353 V CA 0.683 62.930 62.300 -0.088 0.000 1.202 353 V CB -0.797 30.970 31.823 -0.093 0.000 1.012 353 V HN 0.828 nan 8.190 nan 0.000 0.431 354 G N 0.716 109.465 108.800 -0.085 0.000 2.143 354 G HA2 -0.242 3.720 3.960 0.003 0.000 0.248 354 G HA3 -0.242 3.720 3.960 0.003 0.000 0.248 354 G C -0.114 174.734 174.900 -0.087 0.000 0.991 354 G CA 0.346 45.399 45.100 -0.079 0.000 0.689 354 G HN 0.660 nan 8.290 nan 0.000 0.522 355 I N 0.613 121.123 120.570 -0.100 0.000 2.331 355 I HA 0.355 4.527 4.170 0.003 0.000 0.292 355 I C 0.531 176.600 176.117 -0.081 0.000 0.998 355 I CA -0.484 60.755 61.300 -0.102 0.000 1.267 355 I CB 1.291 39.222 38.000 -0.115 0.000 1.386 355 I HN -0.065 nan 8.210 nan 0.000 0.476 356 K N 5.034 125.394 120.400 -0.066 0.000 2.138 356 K HA 0.622 4.943 4.320 0.003 0.000 0.263 356 K C -1.201 175.419 176.600 0.034 0.000 0.965 356 K CA -0.555 55.725 56.287 -0.011 0.000 0.868 356 K CB 1.909 34.412 32.500 0.004 0.000 1.083 356 K HN 0.572 nan 8.250 nan 0.000 0.443 357 C N 2.228 121.609 119.300 0.135 0.000 2.614 357 C HA 0.358 4.820 4.460 0.003 0.000 0.320 357 C C -0.330 174.896 174.990 0.393 0.000 1.200 357 C CA -1.011 58.175 59.018 0.279 0.000 1.700 357 C CB 0.910 28.825 27.740 0.292 0.000 2.275 357 C HN 0.774 nan 8.230 nan 0.000 0.492 358 L N 2.858 124.432 121.223 0.585 0.000 2.499 358 L HA 0.160 4.502 4.340 0.003 0.000 0.273 358 L C 0.582 177.679 176.870 0.377 0.000 1.195 358 L CA 0.808 55.955 54.840 0.512 0.000 0.882 358 L CB 0.068 42.464 42.059 0.562 0.000 1.133 358 L HN 0.616 nan 8.230 nan 0.000 0.483 359 K N 5.743 126.312 120.400 0.280 0.000 2.416 359 K HA 0.133 4.454 4.320 0.003 0.000 0.283 359 K C -0.625 176.092 176.600 0.194 0.000 1.037 359 K CA -0.024 56.407 56.287 0.240 0.000 0.995 359 K CB 0.111 32.714 32.500 0.172 0.000 0.938 359 K HN 0.933 nan 8.250 nan 0.000 0.475 360 N N 2.074 120.890 118.700 0.194 0.000 2.405 360 N HA 0.183 4.925 4.740 0.003 0.000 0.285 360 N C -0.551 174.877 175.510 -0.136 0.000 1.262 360 N CA -0.823 52.254 53.050 0.045 0.000 0.773 360 N CB 1.114 39.660 38.487 0.098 0.000 1.490 360 N HN 0.585 nan 8.380 nan 0.000 0.486 361 N N -1.158 117.318 118.700 -0.374 0.000 2.166 361 N HA 0.231 4.972 4.740 0.003 0.000 0.213 361 N C -0.353 174.174 175.510 -1.638 0.000 1.222 361 N CA -0.176 52.406 53.050 -0.780 0.000 0.900 361 N CB 1.065 39.314 38.487 -0.395 0.000 1.055 361 N HN 0.656 nan 8.380 nan 0.000 0.515 362 A N -0.348 121.819 122.820 -1.087 0.000 2.533 362 A HA 0.845 5.167 4.320 0.003 0.000 0.293 362 A C 0.191 177.487 177.584 -0.480 0.000 1.228 362 A CA -0.177 51.343 52.037 -0.862 0.000 0.689 362 A CB 0.887 19.591 19.000 -0.493 0.000 1.303 362 A HN 0.716 nan 8.150 nan 0.000 0.444 363 G N -2.001 106.552 108.800 -0.413 0.000 2.757 363 G HA2 0.133 4.095 3.960 0.003 0.000 0.638 363 G HA3 0.133 4.095 3.960 0.003 0.000 0.638 363 G C -0.363 174.199 174.900 -0.564 0.000 1.344 363 G CA -0.193 44.428 45.100 -0.799 0.000 0.855 363 G HN 1.464 nan 8.290 nan 0.000 0.537 364 L N 0.616 121.240 121.223 -0.998 0.000 3.154 364 L HA 0.592 4.934 4.340 0.003 0.000 0.266 364 L C 0.132 176.466 176.870 -0.894 0.000 1.300 364 L CA -0.210 54.291 54.840 -0.566 0.000 1.028 364 L CB -0.784 41.194 42.059 -0.135 0.000 1.412 364 L HN 0.696 nan 8.230 nan 0.000 0.564 365 F N -1.889 117.673 119.950 -0.647 0.000 2.978 365 F HA 0.625 5.153 4.527 0.003 0.000 0.324 365 F C -0.889 174.896 175.800 -0.024 0.000 1.157 365 F CA -2.176 55.436 58.000 -0.646 0.000 0.879 365 F CB 0.449 39.257 39.000 -0.320 0.000 1.364 365 F HN -0.097 nan 8.300 nan 0.000 0.465 366 C N -1.127 118.496 119.300 0.538 0.000 2.686 366 C HA 0.546 5.008 4.460 0.003 0.000 0.318 366 C C -0.951 174.398 174.990 0.597 0.000 1.160 366 C CA -0.889 58.522 59.018 0.655 0.000 1.396 366 C CB 1.435 29.631 27.740 0.760 0.000 1.924 366 C HN 1.155 nan 8.230 nan 0.000 0.471 367 W N 5.378 126.859 121.300 0.303 0.000 2.581 367 W HA 0.389 5.050 4.660 0.002 0.000 0.359 367 W C -0.161 176.646 176.519 0.480 0.000 1.167 367 W CA -0.407 57.089 57.345 0.251 0.000 1.517 367 W CB 0.618 30.125 29.460 0.077 0.000 1.519 367 W HN 0.888 nan 8.180 nan 0.000 0.431 368 M N 5.461 125.203 119.600 0.237 0.000 2.185 368 M HA 0.040 4.522 4.480 0.003 0.000 0.357 368 M C -0.151 176.018 176.300 -0.218 0.000 1.260 368 M CA 0.413 55.778 55.300 0.108 0.000 1.124 368 M CB 0.595 33.284 32.600 0.148 0.000 1.600 368 M HN 0.195 nan 8.290 nan 0.000 0.467 369 D N 5.808 125.942 120.400 -0.444 0.000 2.456 369 D HA 0.205 4.847 4.640 0.003 0.000 0.219 369 D C -0.158 175.844 176.300 -0.495 0.000 1.126 369 D CA 0.014 53.412 54.000 -1.003 0.000 0.890 369 D CB 0.408 40.620 40.800 -0.980 0.000 1.025 369 D HN 0.710 nan 8.370 nan 0.000 0.511 370 L N 3.885 124.900 121.223 -0.347 0.000 2.928 370 L HA 0.253 4.594 4.340 0.003 0.000 0.246 370 L C 2.056 178.853 176.870 -0.122 0.000 1.239 370 L CA -0.222 54.547 54.840 -0.120 0.000 1.035 370 L CB 0.222 42.318 42.059 0.062 0.000 1.360 370 L HN 0.170 nan 8.230 nan 0.000 0.529 371 R N 1.335 121.667 120.500 -0.280 0.000 2.081 371 R HA -0.092 4.249 4.340 0.003 0.000 0.235 371 R C -0.534 175.696 176.300 -0.118 0.000 1.131 371 R CA 1.243 57.225 56.100 -0.197 0.000 0.960 371 R CB -0.964 29.186 30.300 -0.251 0.000 0.856 371 R HN 0.321 nan 8.270 nan 0.000 0.436 372 P HA -0.090 nan 4.420 nan 0.000 0.239 372 P C 0.778 178.025 177.300 -0.088 0.000 1.184 372 P CA 1.130 64.172 63.100 -0.096 0.000 0.760 372 P CB 0.066 31.705 31.700 -0.102 0.000 0.884 373 L N -1.493 119.681 121.223 -0.081 0.000 2.590 373 L HA 0.185 4.527 4.340 0.003 0.000 0.227 373 L C 1.256 178.113 176.870 -0.022 0.000 1.099 373 L CA -0.139 54.656 54.840 -0.076 0.000 0.872 373 L CB -0.017 41.990 42.059 -0.086 0.000 1.088 373 L HN -0.092 nan 8.230 nan 0.000 0.479 374 L N 1.027 122.246 121.223 -0.007 0.000 2.361 374 L HA 0.099 4.440 4.340 0.003 0.000 0.278 374 L C 1.307 178.178 176.870 0.001 0.000 1.113 374 L CA -0.473 54.377 54.840 0.018 0.000 0.849 374 L CB 0.890 42.956 42.059 0.011 0.000 1.155 374 L HN 0.214 nan 8.230 nan 0.000 0.452 375 R N 2.303 122.813 120.500 0.016 0.000 2.113 375 R HA -0.118 4.224 4.340 0.003 0.000 0.231 375 R C 0.687 176.989 176.300 0.003 0.000 1.129 375 R CA 1.345 57.450 56.100 0.009 0.000 0.915 375 R CB -0.487 29.827 30.300 0.024 0.000 0.837 375 R HN 0.588 nan 8.270 nan 0.000 0.430 376 E N -0.116 120.088 120.200 0.007 0.000 2.950 376 E HA 0.322 4.674 4.350 0.003 0.000 0.234 376 E C -0.193 176.398 176.600 -0.016 0.000 0.936 376 E CA -0.611 55.788 56.400 -0.002 0.000 1.114 376 E CB 0.384 30.087 29.700 0.006 0.000 1.555 376 E HN -0.065 nan 8.360 nan 0.000 0.488 377 S N 0.500 116.182 115.700 -0.029 0.000 2.272 377 S HA 0.295 4.767 4.470 0.003 0.000 0.207 377 S C -0.657 173.879 174.600 -0.106 0.000 1.336 377 S CA -0.499 57.662 58.200 -0.065 0.000 1.259 377 S CB 0.062 63.228 63.200 -0.056 0.000 1.130 377 S HN 0.406 nan 8.310 nan 0.000 0.444 378 T N -1.049 113.457 114.554 -0.081 0.000 2.932 378 T HA 0.563 4.914 4.350 0.003 0.000 0.289 378 T C 0.419 175.079 174.700 -0.067 0.000 1.039 378 T CA -0.727 61.330 62.100 -0.071 0.000 1.024 378 T CB 0.776 69.658 68.868 0.023 0.000 1.090 378 T HN 0.055 nan 8.240 nan 0.000 0.496 379 F N 0.633 120.617 119.950 0.056 0.000 2.502 379 F HA 0.076 4.604 4.527 0.002 0.000 0.298 379 F C 2.086 177.927 175.800 0.068 0.000 1.111 379 F CA 0.558 58.590 58.000 0.053 0.000 1.445 379 F CB -0.344 38.685 39.000 0.049 0.000 1.081 379 F HN 0.688 nan 8.300 nan 0.000 0.558 380 D N -1.042 119.493 120.400 0.226 0.000 2.137 380 D HA -0.154 4.488 4.640 0.003 0.000 0.202 380 D C 2.390 178.785 176.300 0.158 0.000 0.970 380 D CA 1.416 55.517 54.000 0.169 0.000 0.837 380 D CB -0.151 40.723 40.800 0.123 0.000 0.981 380 D HN 0.034 nan 8.370 nan 0.000 0.475 381 S N -0.573 115.202 115.700 0.125 0.000 2.382 381 S HA -0.212 4.260 4.470 0.003 0.000 0.228 381 S C 1.858 176.562 174.600 0.173 0.000 1.027 381 S CA 1.587 59.857 58.200 0.117 0.000 0.991 381 S CB -0.463 62.778 63.200 0.068 0.000 0.823 381 S HN 0.410 nan 8.310 nan 0.000 0.469 382 E N -0.067 120.245 120.200 0.187 0.000 2.051 382 E HA -0.136 4.215 4.350 0.003 0.000 0.192 382 E C 2.028 178.856 176.600 0.381 0.000 0.991 382 E CA 1.259 57.817 56.400 0.262 0.000 0.799 382 E CB -0.163 29.653 29.700 0.194 0.000 0.748 382 E HN 0.429 nan 8.360 nan 0.000 0.449 383 M N 0.647 120.442 119.600 0.326 0.000 2.279 383 M HA -0.108 4.373 4.480 0.003 0.000 0.264 383 M C 2.483 179.034 176.300 0.418 0.000 1.062 383 M CA 1.030 56.568 55.300 0.398 0.000 1.099 383 M CB -0.996 31.773 32.600 0.283 0.000 1.394 383 M HN 0.109 nan 8.290 nan 0.000 0.426 384 S N 0.660 116.538 115.700 0.295 0.000 2.357 384 S HA -0.091 4.380 4.470 0.003 0.000 0.221 384 S C 1.854 176.597 174.600 0.238 0.000 1.031 384 S CA 0.820 59.155 58.200 0.224 0.000 0.982 384 S CB -0.197 63.101 63.200 0.163 0.000 0.853 384 S HN 0.382 nan 8.310 nan 0.000 0.458 385 L N 0.678 122.075 121.223 0.291 0.000 2.042 385 L HA -0.059 4.282 4.340 0.003 0.000 0.210 385 L C 1.945 178.962 176.870 0.245 0.000 1.076 385 L CA 2.147 57.154 54.840 0.279 0.000 0.749 385 L CB -0.939 41.322 42.059 0.337 0.000 0.893 385 L HN 0.609 nan 8.230 nan 0.000 0.432 386 W N 0.511 121.943 121.300 0.220 0.000 2.335 386 W HA -0.206 4.456 4.660 0.002 0.000 0.311 386 W C 2.628 179.194 176.519 0.080 0.000 1.213 386 W CA 1.627 59.096 57.345 0.205 0.000 1.274 386 W CB -0.279 29.423 29.460 0.404 0.000 1.148 386 W HN 0.023 nan 8.180 nan 0.000 0.498 387 R N -0.002 120.544 120.500 0.076 0.000 2.159 387 R HA -0.130 4.211 4.340 0.003 0.000 0.237 387 R C 1.991 178.185 176.300 -0.178 0.000 1.131 387 R CA 1.483 57.507 56.100 -0.126 0.000 0.982 387 R CB -1.423 28.892 30.300 0.024 0.000 0.868 387 R HN 0.259 nan 8.270 nan 0.000 0.453 388 V N 0.921 120.761 119.914 -0.123 0.000 2.346 388 V HA -0.142 3.979 4.120 0.003 0.000 0.244 388 V C 2.330 178.193 176.094 -0.384 0.000 1.037 388 V CA 1.286 63.474 62.300 -0.186 0.000 1.029 388 V CB -0.311 31.465 31.823 -0.079 0.000 0.663 388 V HN 0.163 nan 8.190 nan 0.000 0.454 389 I N 0.679 120.965 120.570 -0.473 0.000 2.361 389 I HA -0.244 3.928 4.170 0.003 0.000 0.251 389 I C 2.229 178.110 176.117 -0.394 0.000 1.133 389 I CA 1.983 62.953 61.300 -0.549 0.000 1.413 389 I CB -0.295 37.431 38.000 -0.458 0.000 1.073 389 I HN 0.388 nan 8.210 nan 0.000 0.424 390 I N -2.347 117.971 120.570 -0.420 0.000 2.852 390 I HA 0.007 4.178 4.170 0.003 0.000 0.264 390 I C 1.757 177.728 176.117 -0.243 0.000 1.179 390 I CA 0.998 62.085 61.300 -0.354 0.000 1.480 390 I CB -0.379 37.293 38.000 -0.547 0.000 1.111 390 I HN 0.145 nan 8.210 nan 0.000 0.441 391 N N 1.382 119.944 118.700 -0.231 0.000 2.439 391 N HA -0.022 4.719 4.740 0.003 0.000 0.176 391 N C 1.024 176.458 175.510 -0.127 0.000 1.029 391 N CA 1.033 53.992 53.050 -0.151 0.000 0.886 391 N CB 0.174 38.587 38.487 -0.122 0.000 1.057 391 N HN 0.451 nan 8.380 nan 0.000 0.437 392 D N 0.219 120.523 120.400 -0.161 0.000 2.394 392 D HA 0.080 4.721 4.640 0.003 0.000 0.226 392 D C 1.901 178.102 176.300 -0.166 0.000 0.990 392 D CA 0.402 54.323 54.000 -0.132 0.000 0.902 392 D CB 0.276 41.013 40.800 -0.104 0.000 1.038 392 D HN -0.053 nan 8.370 nan 0.000 0.499 393 V N 0.894 120.635 119.914 -0.289 0.000 2.951 393 V HA -0.045 4.076 4.120 0.003 0.000 0.255 393 V C 0.507 176.496 176.094 -0.176 0.000 1.088 393 V CA 0.334 62.461 62.300 -0.289 0.000 1.109 393 V CB -0.732 30.776 31.823 -0.525 0.000 0.724 393 V HN 0.239 nan 8.190 nan 0.000 0.471 394 K N 0.575 120.874 120.400 -0.169 0.000 3.653 394 K HA -0.182 4.140 4.320 0.003 0.000 0.275 394 K C -0.762 175.795 176.600 -0.072 0.000 0.962 394 K CA 0.282 56.509 56.287 -0.099 0.000 0.773 394 K CB -1.377 31.095 32.500 -0.047 0.000 1.463 394 K HN 0.386 nan 8.250 nan 0.000 0.450 395 L N 0.818 121.981 121.223 -0.100 0.000 2.436 395 L HA 0.303 4.645 4.340 0.003 0.000 0.268 395 L C -0.198 176.649 176.870 -0.038 0.000 0.974 395 L CA -1.057 53.750 54.840 -0.055 0.000 0.826 395 L CB 1.900 43.920 42.059 -0.064 0.000 1.291 395 L HN 0.120 nan 8.230 nan 0.000 0.406 396 N N 2.913 121.629 118.700 0.027 0.000 2.500 396 N HA 0.454 5.195 4.740 0.003 0.000 0.236 396 N C -0.784 174.829 175.510 0.173 0.000 1.022 396 N CA -0.426 52.681 53.050 0.095 0.000 0.935 396 N CB 0.943 39.502 38.487 0.119 0.000 1.147 396 N HN 0.412 nan 8.380 nan 0.000 0.512 397 V N 0.456 120.543 119.914 0.289 0.000 3.204 397 V HA 0.739 4.860 4.120 0.003 0.000 0.316 397 V C -0.032 176.403 176.094 0.569 0.000 1.160 397 V CA -0.901 61.616 62.300 0.363 0.000 1.044 397 V CB 1.519 33.537 31.823 0.326 0.000 1.136 397 V HN 0.439 nan 8.190 nan 0.000 0.455 398 S N 2.950 118.919 115.700 0.449 0.000 2.456 398 S HA 0.563 5.034 4.470 0.003 0.000 0.316 398 S C -2.734 171.997 174.600 0.219 0.000 1.089 398 S CA -0.975 57.415 58.200 0.315 0.000 1.101 398 S CB 1.381 64.792 63.200 0.352 0.000 0.995 398 S HN 0.873 nan 8.310 nan 0.000 0.468 399 P HA 0.131 nan 4.420 nan 0.000 0.271 399 P C 1.052 178.124 177.300 -0.380 0.000 1.220 399 P CA -0.094 62.628 63.100 -0.629 0.000 0.768 399 P CB 0.732 31.848 31.700 -0.975 0.000 0.848 400 G N 3.571 112.127 108.800 -0.407 0.000 2.505 400 G HA2 -0.338 3.623 3.960 0.003 0.000 0.220 400 G HA3 -0.338 3.623 3.960 0.003 0.000 0.220 400 G C 1.603 176.516 174.900 0.023 0.000 1.145 400 G CA 1.261 46.377 45.100 0.025 0.000 0.761 400 G HN 0.623 nan 8.290 nan 0.000 0.571 401 S N 0.115 115.713 115.700 -0.170 0.000 2.493 401 S HA -0.091 4.381 4.470 0.003 0.000 0.243 401 S C 2.217 176.432 174.600 -0.642 0.000 0.991 401 S CA 1.669 59.601 58.200 -0.447 0.000 0.957 401 S CB -0.305 62.604 63.200 -0.484 0.000 0.756 401 S HN 0.360 nan 8.310 nan 0.000 0.521 402 S N 0.126 115.322 115.700 -0.841 0.000 2.461 402 S HA 0.186 4.657 4.470 0.003 0.000 0.228 402 S C 0.595 174.571 174.600 -1.039 0.000 1.005 402 S CA 0.110 57.517 58.200 -1.322 0.000 0.942 402 S CB -0.439 61.938 63.200 -1.373 0.000 0.776 402 S HN 0.595 nan 8.310 nan 0.000 0.514 403 F N 1.792 121.418 119.950 -0.539 0.000 2.647 403 F HA 0.471 4.999 4.527 0.002 0.000 0.300 403 F C 0.511 175.968 175.800 -0.571 0.000 1.106 403 F CA -0.386 57.285 58.000 -0.547 0.000 1.313 403 F CB 0.257 39.002 39.000 -0.425 0.000 1.007 403 F HN 0.015 nan 8.300 nan 0.000 0.536 404 E N -0.859 119.121 120.200 -0.367 0.000 2.637 404 E HA -0.278 4.074 4.350 0.003 0.000 0.265 404 E C 0.058 176.618 176.600 -0.067 0.000 1.073 404 E CA 0.351 56.592 56.400 -0.264 0.000 0.778 404 E CB -1.949 27.555 29.700 -0.328 0.000 1.362 404 E HN 0.398 nan 8.360 nan 0.000 0.413 405 C N 0.713 120.029 119.300 0.026 0.000 2.576 405 C HA 0.157 4.618 4.460 0.003 0.000 0.401 405 C C 1.886 177.112 174.990 0.393 0.000 1.314 405 C CA -0.033 59.111 59.018 0.209 0.000 1.855 405 C CB -0.007 27.938 27.740 0.343 0.000 2.537 405 C HN 0.380 nan 8.230 nan 0.000 0.578 406 Q N 2.190 122.239 119.800 0.415 0.000 2.482 406 Q HA 0.049 4.391 4.340 0.003 0.000 0.209 406 Q C 0.123 176.409 176.000 0.476 0.000 0.961 406 Q CA 0.703 56.805 55.803 0.499 0.000 0.945 406 Q CB 0.094 29.083 28.738 0.418 0.000 1.012 406 Q HN 0.863 nan 8.270 nan 0.000 0.515 407 E N -0.386 120.075 120.200 0.435 0.000 2.263 407 E HA 0.411 4.763 4.350 0.003 0.000 0.268 407 E C -2.893 173.760 176.600 0.087 0.000 0.884 407 E CA -2.610 53.889 56.400 0.166 0.000 0.766 407 E CB 1.587 31.461 29.700 0.291 0.000 1.196 407 E HN -0.213 nan 8.360 nan 0.000 0.416 408 P HA 0.125 nan 4.420 nan 0.000 0.270 408 P C 0.764 178.018 177.300 -0.077 0.000 1.223 408 P CA 1.079 63.978 63.100 -0.334 0.000 0.785 408 P CB 0.668 32.045 31.700 -0.539 0.000 0.923 409 G N -1.167 107.566 108.800 -0.112 0.000 2.238 409 G HA2 -0.174 3.787 3.960 0.003 0.000 0.217 409 G HA3 -0.174 3.787 3.960 0.003 0.000 0.217 409 G C -0.662 174.023 174.900 -0.358 0.000 0.996 409 G CA -0.698 44.305 45.100 -0.161 0.000 0.632 409 G HN 0.364 nan 8.290 nan 0.000 0.503 410 W N 0.353 121.411 121.300 -0.403 0.000 2.365 410 W HA 0.772 5.433 4.660 0.002 0.000 0.316 410 W C -0.268 175.656 176.519 -0.992 0.000 1.164 410 W CA -0.669 56.221 57.345 -0.759 0.000 1.204 410 W CB 0.582 29.312 29.460 -1.217 0.000 1.213 410 W HN 0.005 nan 8.180 nan 0.000 0.539 411 F N 2.198 121.873 119.950 -0.459 0.000 2.547 411 F HA 0.395 4.923 4.527 0.002 0.000 0.316 411 F C 0.296 176.019 175.800 -0.129 0.000 1.121 411 F CA -1.453 56.428 58.000 -0.200 0.000 0.911 411 F CB 1.619 40.618 39.000 -0.002 0.000 1.179 411 F HN 0.142 nan 8.300 nan 0.000 0.443 412 R N 2.604 123.219 120.500 0.191 0.000 2.340 412 R HA 0.692 5.033 4.340 0.003 0.000 0.300 412 R C -1.611 174.825 176.300 0.227 0.000 1.069 412 R CA -0.257 55.974 56.100 0.218 0.000 0.984 412 R CB 0.878 31.143 30.300 -0.058 0.000 1.003 412 R HN 0.553 nan 8.270 nan 0.000 0.459 413 V N 4.963 125.017 119.914 0.233 0.000 2.444 413 V HA 0.292 4.414 4.120 0.003 0.000 0.294 413 V C -0.258 175.860 176.094 0.039 0.000 1.022 413 V CA -0.936 61.470 62.300 0.176 0.000 0.850 413 V CB 1.618 33.607 31.823 0.276 0.000 0.992 413 V HN 0.870 nan 8.190 nan 0.000 0.426 414 C N 5.663 124.931 119.300 -0.053 0.000 2.369 414 C HA 0.569 5.031 4.460 0.003 0.000 0.358 414 C C 0.803 175.610 174.990 -0.305 0.000 1.274 414 C CA -0.425 58.468 59.018 -0.208 0.000 1.935 414 C CB -0.046 27.658 27.740 -0.060 0.000 2.431 414 C HN 0.938 nan 8.230 nan 0.000 0.545 415 F N -0.330 119.528 119.950 -0.153 0.000 2.772 415 F HA 0.515 5.044 4.527 0.002 0.000 0.316 415 F C 0.916 176.647 175.800 -0.115 0.000 1.114 415 F CA -0.537 57.304 58.000 -0.266 0.000 1.191 415 F CB -0.838 37.871 39.000 -0.485 0.000 1.065 415 F HN 0.414 nan 8.300 nan 0.000 0.534 416 A N 1.114 123.966 122.820 0.053 0.000 2.465 416 A HA 0.206 4.527 4.320 0.003 0.000 0.255 416 A C 1.313 178.947 177.584 0.084 0.000 1.274 416 A CA 0.337 52.456 52.037 0.137 0.000 0.920 416 A CB -0.692 18.361 19.000 0.089 0.000 1.033 416 A HN 0.470 nan 8.150 nan 0.000 0.516 417 N N -0.159 118.575 118.700 0.057 0.000 2.184 417 N HA 0.098 4.839 4.740 0.003 0.000 0.206 417 N C 0.439 175.991 175.510 0.071 0.000 1.151 417 N CA 0.009 53.095 53.050 0.060 0.000 0.878 417 N CB 0.127 38.642 38.487 0.046 0.000 1.014 417 N HN 0.523 nan 8.380 nan 0.000 0.512 418 M N -0.616 119.026 119.600 0.070 0.000 2.788 418 M HA 0.545 5.026 4.480 0.003 0.000 0.291 418 M C -1.516 174.832 176.300 0.081 0.000 1.213 418 M CA -0.340 55.008 55.300 0.080 0.000 0.768 418 M CB 0.757 33.393 32.600 0.061 0.000 1.766 418 M HN -0.326 nan 8.290 nan 0.000 0.460 419 D N 1.149 121.601 120.400 0.087 0.000 2.377 419 D HA 0.190 4.832 4.640 0.003 0.000 0.245 419 D C 0.512 176.855 176.300 0.073 0.000 1.196 419 D CA -0.242 53.807 54.000 0.081 0.000 0.962 419 D CB 0.840 41.693 40.800 0.088 0.000 1.127 419 D HN 0.461 nan 8.370 nan 0.000 0.471 420 D N 0.692 121.137 120.400 0.076 0.000 2.117 420 D HA -0.098 4.543 4.640 0.003 0.000 0.198 420 D C 1.931 178.284 176.300 0.088 0.000 0.982 420 D CA 1.001 55.058 54.000 0.095 0.000 0.828 420 D CB -0.095 40.759 40.800 0.089 0.000 0.967 420 D HN 0.548 nan 8.370 nan 0.000 0.464 421 G N 0.922 109.767 108.800 0.075 0.000 2.446 421 G HA2 -0.285 3.677 3.960 0.003 0.000 0.217 421 G HA3 -0.285 3.677 3.960 0.003 0.000 0.217 421 G C 1.719 176.645 174.900 0.043 0.000 1.168 421 G CA 1.624 46.765 45.100 0.068 0.000 0.771 421 G HN 0.205 nan 8.290 nan 0.000 0.551 422 T N 0.931 115.508 114.554 0.038 0.000 2.684 422 T HA -0.128 4.223 4.350 0.003 0.000 0.267 422 T C 2.543 177.191 174.700 -0.087 0.000 1.036 422 T CA 1.325 63.390 62.100 -0.059 0.000 1.148 422 T CB -0.380 68.478 68.868 -0.017 0.000 0.863 422 T HN 0.069 nan 8.240 nan 0.000 0.436 423 V N 2.281 122.184 119.914 -0.018 0.000 2.287 423 V HA -0.203 3.919 4.120 0.003 0.000 0.248 423 V C 2.400 178.501 176.094 0.012 0.000 1.053 423 V CA 1.794 64.095 62.300 0.003 0.000 1.027 423 V CB -0.590 31.250 31.823 0.028 0.000 0.646 423 V HN 0.457 nan 8.190 nan 0.000 0.447 424 D N -0.250 120.150 120.400 0.000 0.000 2.218 424 D HA -0.109 4.532 4.640 0.003 0.000 0.204 424 D C 2.057 178.344 176.300 -0.022 0.000 0.976 424 D CA 1.268 55.259 54.000 -0.016 0.000 0.853 424 D CB -0.017 40.809 40.800 0.043 0.000 0.939 424 D HN 0.438 nan 8.370 nan 0.000 0.481 425 I N 1.131 121.674 120.570 -0.044 0.000 2.193 425 I HA -0.202 3.969 4.170 0.003 0.000 0.240 425 I C 2.610 178.680 176.117 -0.078 0.000 1.084 425 I CA 0.788 62.043 61.300 -0.075 0.000 1.365 425 I CB -0.258 37.645 38.000 -0.162 0.000 1.064 425 I HN -0.103 nan 8.210 nan 0.000 0.410 426 A N 0.952 123.720 122.820 -0.087 0.000 1.917 426 A HA -0.211 4.111 4.320 0.003 0.000 0.219 426 A C 2.350 179.959 177.584 0.042 0.000 1.182 426 A CA 1.586 53.604 52.037 -0.031 0.000 0.633 426 A CB -0.929 18.073 19.000 0.002 0.000 0.819 426 A HN 0.401 nan 8.150 nan 0.000 0.448 427 L N -1.125 120.130 121.223 0.055 0.000 2.056 427 L HA -0.191 4.151 4.340 0.003 0.000 0.207 427 L C 3.096 179.945 176.870 -0.035 0.000 1.078 427 L CA 1.043 55.879 54.840 -0.006 0.000 0.749 427 L CB -0.432 41.578 42.059 -0.081 0.000 0.901 427 L HN 0.476 nan 8.230 nan 0.000 0.433 428 A N -0.053 122.750 122.820 -0.027 0.000 1.873 428 A HA -0.212 4.109 4.320 0.003 0.000 0.215 428 A C 2.299 179.878 177.584 -0.009 0.000 1.186 428 A CA 1.395 53.419 52.037 -0.021 0.000 0.616 428 A CB -0.460 18.531 19.000 -0.015 0.000 0.823 428 A HN 0.314 nan 8.150 nan 0.000 0.442 429 R N -0.439 120.055 120.500 -0.011 0.000 2.091 429 R HA -0.087 4.254 4.340 0.003 0.000 0.238 429 R C 1.944 178.263 176.300 0.032 0.000 1.136 429 R CA 1.688 57.787 56.100 -0.002 0.000 0.959 429 R CB -0.526 29.756 30.300 -0.030 0.000 0.856 429 R HN 0.597 nan 8.270 nan 0.000 0.437 430 I N 0.077 120.665 120.570 0.031 0.000 2.394 430 I HA -0.250 3.921 4.170 0.003 0.000 0.251 430 I C 2.680 178.834 176.117 0.061 0.000 1.136 430 I CA 0.978 62.322 61.300 0.073 0.000 1.425 430 I CB -0.316 37.705 38.000 0.035 0.000 1.079 430 I HN 0.170 nan 8.210 nan 0.000 0.425 431 R N 1.199 121.703 120.500 0.007 0.000 2.091 431 R HA -0.166 4.176 4.340 0.003 0.000 0.238 431 R C 2.490 178.791 176.300 0.001 0.000 1.136 431 R CA 1.539 57.629 56.100 -0.017 0.000 0.959 431 R CB -0.074 30.209 30.300 -0.029 0.000 0.856 431 R HN 0.276 nan 8.270 nan 0.000 0.437 432 R N -0.744 119.774 120.500 0.031 0.000 2.075 432 R HA -0.130 4.212 4.340 0.003 0.000 0.232 432 R C 2.160 178.509 176.300 0.081 0.000 1.126 432 R CA 1.393 57.518 56.100 0.041 0.000 0.963 432 R CB -0.436 29.892 30.300 0.046 0.000 0.858 432 R HN 0.186 nan 8.270 nan 0.000 0.435 433 F N 1.429 121.348 119.950 -0.050 0.000 1.997 433 F HA -0.257 4.272 4.527 0.002 0.000 0.296 433 F C 2.135 177.901 175.800 -0.057 0.000 1.160 433 F CA 1.489 59.456 58.000 -0.055 0.000 1.176 433 F CB -0.925 38.034 39.000 -0.068 0.000 0.964 433 F HN -0.295 nan 8.300 nan 0.000 0.484 434 V N 0.968 120.704 119.914 -0.296 0.000 2.282 434 V HA -0.323 3.798 4.120 0.003 0.000 0.249 434 V C 2.790 178.738 176.094 -0.244 0.000 1.057 434 V CA 2.114 64.188 62.300 -0.376 0.000 1.032 434 V CB -1.827 29.876 31.823 -0.199 0.000 0.645 434 V HN 0.648 nan 8.190 nan 0.000 0.447 435 G N -0.138 108.580 108.800 -0.136 0.000 2.513 435 G HA2 -0.234 3.728 3.960 0.003 0.000 0.219 435 G HA3 -0.234 3.728 3.960 0.003 0.000 0.219 435 G C 1.131 175.967 174.900 -0.107 0.000 1.160 435 G CA 1.303 46.345 45.100 -0.098 0.000 0.767 435 G HN 0.498 nan 8.290 nan 0.000 0.571 436 V N 1.286 121.134 119.914 -0.111 0.000 3.226 436 V HA 0.213 4.335 4.120 0.003 0.000 0.385 436 V C 0.181 176.178 176.094 -0.161 0.000 1.268 436 V CA 0.286 62.528 62.300 -0.096 0.000 1.443 436 V CB -0.185 31.616 31.823 -0.038 0.000 1.290 436 V HN 0.247 nan 8.190 nan 0.000 0.490 437 E N 1.730 121.807 120.200 -0.205 0.000 3.846 437 E HA 0.491 4.842 4.350 0.003 0.000 0.216 437 E C -0.201 176.305 176.600 -0.156 0.000 1.092 437 E CA -0.093 56.164 56.400 -0.239 0.000 1.370 437 E CB 1.209 30.670 29.700 -0.399 0.000 1.227 437 E HN 0.594 nan 8.360 nan 0.000 0.442 438 K N 0.000 120.335 120.400 -0.108 0.000 2.780 438 K HA 0.000 4.322 4.320 0.003 0.000 0.191 438 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 438 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 438 K HN 0.000 nan 8.250 nan 0.000 0.543