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 3ju6_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLNQKKYPA KDDFPNFEGH KSLLSKYLTA DXYAKLRDVA TPSGYTLDRA DATA SEQUENCE IQNGVDNPDF HLGLLAGDEE TYTVFADLFD PVIEEYHNGF KKTDNHKTDL DATA SEQUENCE DASKILDDVL DPAYVISSRV RTGRNIRGXA LSPHVCRSER RAIEKXVSEA DATA SEQUENCE LNSLAADLKG KYYSLXKXDE KTQQQLIDDH FLFDRPVSRH FTSGGXARDF DATA SEQUENCE PDGRGIWHND KKNFLVWINE EDHTRIISXQ XGGNXKEVFE RFTRGLTEVE DATA SEQUENCE KHIKDKTGKE FXKNDHLGFV LTCPSNLGTG VRCSVHAKLP HXAKDKRFEE DATA SEQUENCE ICTKXRLQKR GTXXXXXXXX GGVYDISNLD RLGSSEVEQV NCVIKGVKVL DATA SEQUENCE IEXEKKLEKG ESIDDLVPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 N N 1.447 120.155 118.700 0.014 0.000 2.415 3 N HA 0.235 4.967 4.740 -0.014 0.000 0.246 3 N C 0.398 175.925 175.510 0.028 0.000 1.078 3 N CA -0.487 52.573 53.050 0.016 0.000 0.942 3 N CB 0.614 39.100 38.487 -0.002 0.000 1.140 3 N HN 0.504 nan 8.380 nan 0.000 0.501 4 L N 3.617 124.861 121.223 0.035 0.000 2.450 4 L HA -0.052 4.280 4.340 -0.014 0.000 0.224 4 L C 1.229 178.134 176.870 0.059 0.000 1.149 4 L CA 1.122 55.987 54.840 0.042 0.000 0.816 4 L CB -0.846 41.236 42.059 0.038 0.000 0.932 4 L HN 0.588 nan 8.230 nan 0.000 0.449 5 N N -1.719 117.025 118.700 0.073 0.000 2.353 5 N HA -0.063 4.669 4.740 -0.014 0.000 0.185 5 N C 1.685 177.310 175.510 0.193 0.000 1.098 5 N CA -0.081 53.046 53.050 0.128 0.000 0.872 5 N CB 0.148 38.718 38.487 0.139 0.000 0.970 5 N HN 0.418 nan 8.380 nan 0.000 0.467 6 Q N 1.915 121.779 119.800 0.107 0.000 2.123 6 Q HA -0.150 4.181 4.340 -0.014 0.000 0.199 6 Q C 1.614 177.706 176.000 0.153 0.000 0.966 6 Q CA 1.170 57.030 55.803 0.094 0.000 0.845 6 Q CB 0.145 28.895 28.738 0.021 0.000 0.907 6 Q HN 0.360 nan 8.270 nan 0.000 0.439 7 K N -0.508 119.956 120.400 0.107 0.000 2.442 7 K HA -0.103 4.208 4.320 -0.014 0.000 0.198 7 K C 1.522 178.180 176.600 0.097 0.000 1.042 7 K CA 1.055 57.391 56.287 0.081 0.000 0.958 7 K CB 0.095 32.623 32.500 0.047 0.000 0.766 7 K HN -0.053 nan 8.250 nan 0.000 0.474 8 K N 0.387 120.871 120.400 0.140 0.000 2.288 8 K HA 0.048 4.360 4.320 -0.014 0.000 0.201 8 K C -0.153 176.443 176.600 -0.006 0.000 1.048 8 K CA 0.747 57.066 56.287 0.054 0.000 0.956 8 K CB -0.076 32.434 32.500 0.016 0.000 0.746 8 K HN 0.208 nan 8.250 nan 0.000 0.461 9 Y N 1.002 121.311 120.300 0.015 0.000 2.352 9 Y HA 0.246 4.788 4.550 -0.014 0.000 0.326 9 Y C -1.901 174.014 175.900 0.025 0.000 1.166 9 Y CA -3.043 55.070 58.100 0.022 0.000 1.182 9 Y CB 0.588 39.066 38.460 0.029 0.000 1.216 9 Y HN -0.047 nan 8.280 nan 0.000 0.474 10 P HA 0.017 nan 4.420 nan 0.000 0.271 10 P C -0.064 177.324 177.300 0.147 0.000 1.216 10 P CA 0.172 63.339 63.100 0.111 0.000 0.771 10 P CB 1.343 33.090 31.700 0.077 0.000 0.864 11 A N 5.067 127.955 122.820 0.114 0.000 1.948 11 A HA -0.263 4.048 4.320 -0.014 0.000 0.220 11 A C 2.033 179.776 177.584 0.265 0.000 1.177 11 A CA 2.289 54.423 52.037 0.161 0.000 0.636 11 A CB -1.082 17.959 19.000 0.069 0.000 0.815 11 A HN 0.703 nan 8.150 nan 0.000 0.449 12 K N -0.691 119.809 120.400 0.165 0.000 2.103 12 K HA -0.195 4.116 4.320 -0.014 0.000 0.207 12 K C 0.879 177.584 176.600 0.175 0.000 1.048 12 K CA 1.681 58.058 56.287 0.150 0.000 0.930 12 K CB -0.472 32.068 32.500 0.066 0.000 0.716 12 K HN 0.306 nan 8.250 nan 0.000 0.444 13 D N 1.015 121.507 120.400 0.152 0.000 2.312 13 D HA -0.089 4.543 4.640 -0.014 0.000 0.211 13 D C 1.067 177.416 176.300 0.082 0.000 0.964 13 D CA 0.832 54.902 54.000 0.116 0.000 0.877 13 D CB 0.010 40.901 40.800 0.152 0.000 0.924 13 D HN 0.314 nan 8.370 nan 0.000 0.515 14 D N -0.601 119.894 120.400 0.159 0.000 2.366 14 D HA -0.031 4.600 4.640 -0.014 0.000 0.205 14 D C 0.343 176.660 176.300 0.028 0.000 1.022 14 D CA -0.274 53.815 54.000 0.148 0.000 0.868 14 D CB 0.290 41.270 40.800 0.301 0.000 0.953 14 D HN 0.075 nan 8.370 nan 0.000 0.514 15 F N 2.710 122.574 119.950 -0.144 0.000 2.578 15 F HA 0.166 4.685 4.527 -0.014 0.000 0.381 15 F C -1.929 173.520 175.800 -0.586 0.000 1.069 15 F CA -1.812 55.842 58.000 -0.577 0.000 1.231 15 F CB 0.402 39.273 39.000 -0.216 0.000 1.086 15 F HN -0.224 nan 8.300 nan 0.000 0.564 16 P HA -0.027 nan 4.420 nan 0.000 0.267 16 P C -0.982 175.389 177.300 -1.548 0.000 1.200 16 P CA 0.041 62.211 63.100 -1.551 0.000 0.772 16 P CB 0.405 30.852 31.700 -2.089 0.000 0.855 17 N N 2.304 120.425 118.700 -0.965 0.000 2.521 17 N HA 0.110 4.842 4.740 -0.014 0.000 0.236 17 N C -0.501 174.611 175.510 -0.664 0.000 1.067 17 N CA -0.167 52.527 53.050 -0.594 0.000 0.939 17 N CB -0.566 37.739 38.487 -0.303 0.000 1.201 17 N HN 0.149 nan 8.380 nan 0.000 0.511 18 F N 0.628 120.267 119.950 -0.518 0.000 2.725 18 F HA 0.174 4.692 4.527 -0.015 0.000 0.303 18 F C 1.288 176.943 175.800 -0.241 0.000 1.167 18 F CA -0.239 57.346 58.000 -0.691 0.000 1.403 18 F CB -0.444 38.234 39.000 -0.536 0.000 1.077 18 F HN 0.408 nan 8.300 nan 0.000 0.537 19 E N 0.632 120.854 120.200 0.038 0.000 2.491 19 E HA 0.208 4.549 4.350 -0.014 0.000 0.250 19 E C 1.256 177.978 176.600 0.203 0.000 1.061 19 E CA 0.790 57.252 56.400 0.103 0.000 0.942 19 E CB -0.073 29.652 29.700 0.043 0.000 0.957 19 E HN 0.606 nan 8.360 nan 0.000 0.480 20 G N 4.113 113.014 108.800 0.168 0.000 2.157 20 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.239 20 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.239 20 G C -0.018 174.960 174.900 0.130 0.000 0.982 20 G CA -0.018 45.155 45.100 0.122 0.000 0.650 20 G HN 0.751 nan 8.290 nan 0.000 0.527 21 H N -0.010 119.077 119.070 0.029 0.000 2.582 21 H HA 0.427 4.975 4.556 -0.014 0.000 0.345 21 H C 0.407 175.728 175.328 -0.011 0.000 1.104 21 H CA 0.085 56.144 56.048 0.018 0.000 1.390 21 H CB 1.217 31.015 29.762 0.060 0.000 1.461 21 H HN 0.045 nan 8.280 nan 0.000 0.551 22 K N 0.983 121.428 120.400 0.075 0.000 2.514 22 K HA 0.084 4.396 4.320 -0.014 0.000 0.207 22 K C 0.057 176.682 176.600 0.042 0.000 1.035 22 K CA -0.288 56.035 56.287 0.059 0.000 1.113 22 K CB 0.655 33.199 32.500 0.073 0.000 0.846 22 K HN 0.462 nan 8.250 nan 0.000 0.491 23 S N -1.206 114.488 115.700 -0.010 0.000 2.722 23 S HA 0.334 4.795 4.470 -0.014 0.000 0.292 23 S C 1.033 175.514 174.600 -0.197 0.000 1.135 23 S CA -0.828 57.303 58.200 -0.114 0.000 1.003 23 S CB 0.923 64.094 63.200 -0.048 0.000 1.067 23 S HN 0.110 nan 8.310 nan 0.000 0.546 24 L N 0.608 121.684 121.223 -0.245 0.000 2.291 24 L HA 0.001 4.332 4.340 -0.014 0.000 0.214 24 L C 2.327 179.158 176.870 -0.066 0.000 1.120 24 L CA 0.645 55.426 54.840 -0.099 0.000 0.799 24 L CB -0.640 41.379 42.059 -0.066 0.000 0.925 24 L HN 0.744 nan 8.230 nan 0.000 0.446 25 L N -0.125 120.982 121.223 -0.195 0.000 2.027 25 L HA -0.155 4.177 4.340 -0.014 0.000 0.206 25 L C 2.655 179.157 176.870 -0.614 0.000 1.074 25 L CA 2.191 56.861 54.840 -0.283 0.000 0.745 25 L CB -0.592 41.324 42.059 -0.238 0.000 0.898 25 L HN 0.259 nan 8.230 nan 0.000 0.433 26 S N -1.302 113.898 115.700 -0.833 0.000 2.481 26 S HA -0.171 4.290 4.470 -0.014 0.000 0.231 26 S C 1.990 176.236 174.600 -0.590 0.000 0.996 26 S CA 1.009 58.448 58.200 -1.268 0.000 0.942 26 S CB -0.561 62.152 63.200 -0.810 0.000 0.768 26 S HN 0.650 nan 8.310 nan 0.000 0.520 27 K N -0.367 119.784 120.400 -0.415 0.000 2.284 27 K HA 0.115 4.426 4.320 -0.014 0.000 0.198 27 K C 0.923 177.206 176.600 -0.528 0.000 1.048 27 K CA 0.562 56.589 56.287 -0.435 0.000 0.987 27 K CB -0.006 32.187 32.500 -0.512 0.000 0.800 27 K HN 0.450 nan 8.250 nan 0.000 0.486 28 Y N -0.079 120.147 120.300 -0.125 0.000 2.498 28 Y HA 0.183 4.724 4.550 -0.015 0.000 0.259 28 Y C 0.140 176.041 175.900 0.001 0.000 1.086 28 Y CA -0.586 57.487 58.100 -0.046 0.000 1.287 28 Y CB 0.564 39.003 38.460 -0.034 0.000 1.146 28 Y HN -0.048 nan 8.280 nan 0.000 0.523 29 L N 2.932 124.212 121.223 0.095 0.000 2.401 29 L HA 0.245 4.576 4.340 -0.014 0.000 0.283 29 L C 0.586 177.653 176.870 0.328 0.000 1.151 29 L CA -0.315 54.649 54.840 0.208 0.000 0.942 29 L CB -0.779 41.408 42.059 0.213 0.000 1.283 29 L HN 0.159 nan 8.230 nan 0.000 0.442 30 T N 1.074 115.768 114.554 0.233 0.000 2.828 30 T HA 0.491 4.833 4.350 -0.014 0.000 0.290 30 T C 1.423 176.110 174.700 -0.022 0.000 1.019 30 T CA -0.185 61.994 62.100 0.132 0.000 1.031 30 T CB 1.220 70.120 68.868 0.054 0.000 1.001 30 T HN 0.593 nan 8.240 nan 0.000 0.531 31 A N 1.324 123.872 122.820 -0.454 0.000 1.908 31 A HA -0.005 4.307 4.320 -0.014 0.000 0.218 31 A C 1.148 178.567 177.584 -0.275 0.000 1.181 31 A CA 1.127 52.627 52.037 -0.894 0.000 0.627 31 A CB -0.879 17.632 19.000 -0.815 0.000 0.818 31 A HN 0.905 nan 8.150 nan 0.000 0.445 35 A N 1.364 124.167 122.820 -0.028 0.000 1.930 35 A HA -0.107 4.204 4.320 -0.014 0.000 0.217 35 A C 2.080 179.612 177.584 -0.086 0.000 1.175 35 A CA 1.973 53.960 52.037 -0.084 0.000 0.627 35 A CB -0.565 18.422 19.000 -0.020 0.000 0.815 35 A HN 0.464 nan 8.150 nan 0.000 0.443 36 K N -1.090 119.291 120.400 -0.033 0.000 2.167 36 K HA 0.027 4.338 4.320 -0.014 0.000 0.203 36 K C 0.785 177.391 176.600 0.010 0.000 1.052 36 K CA 0.897 57.183 56.287 -0.002 0.000 0.956 36 K CB -0.026 32.491 32.500 0.029 0.000 0.735 36 K HN 0.307 nan 8.250 nan 0.000 0.451 37 L N 1.043 122.267 121.223 0.000 0.000 2.693 37 L HA 0.212 4.544 4.340 -0.014 0.000 0.235 37 L C 1.923 178.771 176.870 -0.036 0.000 1.127 37 L CA 0.481 55.370 54.840 0.081 0.000 0.914 37 L CB -0.288 41.900 42.059 0.215 0.000 1.193 37 L HN 0.239 nan 8.230 nan 0.000 0.502 38 R N 0.585 120.925 120.500 -0.267 0.000 2.092 38 R HA -0.113 4.218 4.340 -0.014 0.000 0.231 38 R C 0.434 176.657 176.300 -0.127 0.000 1.119 38 R CA 1.425 57.295 56.100 -0.382 0.000 0.970 38 R CB 0.371 30.277 30.300 -0.657 0.000 0.864 38 R HN 0.286 nan 8.270 nan 0.000 0.440 39 D N 0.042 120.409 120.400 -0.055 0.000 2.395 39 D HA 0.080 4.712 4.640 -0.014 0.000 0.213 39 D C -0.422 175.903 176.300 0.041 0.000 1.110 39 D CA 0.051 54.051 54.000 -0.000 0.000 0.835 39 D CB 0.958 41.756 40.800 -0.004 0.000 0.965 39 D HN -0.033 nan 8.370 nan 0.000 0.505 40 V N 1.595 121.564 119.914 0.091 0.000 2.368 40 V HA 0.539 4.650 4.120 -0.014 0.000 0.266 40 V C 0.459 176.633 176.094 0.132 0.000 1.045 40 V CA -0.680 61.673 62.300 0.089 0.000 0.899 40 V CB 0.957 32.834 31.823 0.089 0.000 1.006 40 V HN 0.096 nan 8.190 nan 0.000 0.470 41 A N 4.056 126.904 122.820 0.048 0.000 2.311 41 A HA 0.848 5.160 4.320 -0.014 0.000 0.334 41 A C 0.481 178.031 177.584 -0.056 0.000 1.139 41 A CA -0.305 51.764 52.037 0.052 0.000 0.830 41 A CB 1.217 20.251 19.000 0.056 0.000 1.234 41 A HN 0.856 nan 8.150 nan 0.000 0.483 42 T N -1.074 113.447 114.554 -0.055 0.000 2.788 42 T HA 0.359 4.701 4.350 -0.014 0.000 0.287 42 T C -1.885 172.803 174.700 -0.020 0.000 1.007 42 T CA -0.955 61.089 62.100 -0.093 0.000 1.005 42 T CB 0.221 69.052 68.868 -0.063 0.000 1.012 42 T HN 0.293 nan 8.240 nan 0.000 0.530 43 P HA -0.056 nan 4.420 nan 0.000 0.221 43 P C 1.419 178.753 177.300 0.055 0.000 1.145 43 P CA 1.062 64.169 63.100 0.012 0.000 0.795 43 P CB -0.051 31.650 31.700 0.002 0.000 0.775 44 S N -2.875 112.880 115.700 0.090 0.000 2.556 44 S HA 0.351 4.812 4.470 -0.014 0.000 0.216 44 S C 1.583 176.356 174.600 0.290 0.000 0.970 44 S CA 0.387 58.703 58.200 0.192 0.000 0.912 44 S CB -0.609 62.746 63.200 0.258 0.000 0.790 44 S HN 0.255 nan 8.310 nan 0.000 0.504 45 G N 0.162 109.058 108.800 0.162 0.000 2.176 45 G HA2 -0.287 3.664 3.960 -0.014 0.000 0.232 45 G HA3 -0.287 3.664 3.960 -0.014 0.000 0.232 45 G C -0.173 174.774 174.900 0.078 0.000 0.986 45 G CA -0.000 45.191 45.100 0.152 0.000 0.643 45 G HN 0.594 nan 8.290 nan 0.000 0.522 46 Y N 3.113 123.254 120.300 -0.264 0.000 2.425 46 Y HA 0.475 5.017 4.550 -0.015 0.000 0.331 46 Y C 1.270 177.163 175.900 -0.012 0.000 1.157 46 Y CA 0.681 58.563 58.100 -0.362 0.000 1.372 46 Y CB 0.779 38.941 38.460 -0.496 0.000 1.253 46 Y HN 0.397 nan 8.280 nan 0.000 0.536 47 T N 3.044 117.405 114.554 -0.322 0.000 2.948 47 T HA 0.227 4.568 4.350 -0.014 0.000 0.285 47 T C 0.730 175.281 174.700 -0.247 0.000 1.019 47 T CA -0.842 61.188 62.100 -0.116 0.000 1.013 47 T CB 1.318 70.109 68.868 -0.129 0.000 1.117 47 T HN 0.659 nan 8.240 nan 0.000 0.533 48 L N 0.520 121.590 121.223 -0.256 0.000 2.083 48 L HA 0.048 4.380 4.340 -0.014 0.000 0.209 48 L C 1.876 178.572 176.870 -0.290 0.000 1.083 48 L CA 1.943 56.401 54.840 -0.638 0.000 0.752 48 L CB -1.177 40.539 42.059 -0.572 0.000 0.899 48 L HN 0.737 nan 8.230 nan 0.000 0.433 49 D N -0.730 119.574 120.400 -0.160 0.000 2.097 49 D HA -0.143 4.488 4.640 -0.014 0.000 0.195 49 D C 2.282 178.487 176.300 -0.158 0.000 0.989 49 D CA 0.848 54.796 54.000 -0.087 0.000 0.827 49 D CB -0.048 40.723 40.800 -0.048 0.000 0.966 49 D HN 0.204 nan 8.370 nan 0.000 0.456 50 R N 0.511 120.826 120.500 -0.310 0.000 2.091 50 R HA -0.048 4.283 4.340 -0.014 0.000 0.238 50 R C 2.135 178.278 176.300 -0.262 0.000 1.136 50 R CA 1.134 56.991 56.100 -0.405 0.000 0.959 50 R CB -0.772 28.984 30.300 -0.907 0.000 0.856 50 R HN 0.158 nan 8.270 nan 0.000 0.437 51 A N 1.616 124.268 122.820 -0.279 0.000 1.930 51 A HA -0.096 4.215 4.320 -0.014 0.000 0.217 51 A C 2.106 179.747 177.584 0.095 0.000 1.175 51 A CA 1.419 53.540 52.037 0.140 0.000 0.627 51 A CB -0.450 18.691 19.000 0.236 0.000 0.815 51 A HN 0.470 nan 8.150 nan 0.000 0.443 52 I N -3.663 116.911 120.570 0.007 0.000 3.883 52 I HA 0.114 4.275 4.170 -0.014 0.000 0.326 52 I C 1.858 178.000 176.117 0.041 0.000 1.283 52 I CA 0.868 62.185 61.300 0.028 0.000 1.161 52 I CB -0.115 37.907 38.000 0.037 0.000 1.012 52 I HN 0.165 nan 8.210 nan 0.000 0.421 53 Q N 2.631 122.442 119.800 0.020 0.000 2.112 53 Q HA -0.281 4.050 4.340 -0.014 0.000 0.206 53 Q C 2.085 178.119 176.000 0.057 0.000 0.987 53 Q CA 2.460 58.274 55.803 0.018 0.000 0.858 53 Q CB -0.587 28.156 28.738 0.008 0.000 0.905 53 Q HN 0.711 nan 8.270 nan 0.000 0.420 54 N N -0.979 117.781 118.700 0.099 0.000 2.149 54 N HA -0.148 4.583 4.740 -0.014 0.000 0.188 54 N C 1.525 177.174 175.510 0.231 0.000 1.019 54 N CA 1.671 54.833 53.050 0.188 0.000 0.857 54 N CB -0.316 38.294 38.487 0.205 0.000 0.997 54 N HN 0.378 nan 8.380 nan 0.000 0.426 55 G N -0.063 108.848 108.800 0.186 0.000 2.662 55 G HA2 0.043 3.994 3.960 -0.014 0.000 0.212 55 G HA3 0.043 3.994 3.960 -0.014 0.000 0.212 55 G C 1.718 176.733 174.900 0.191 0.000 1.141 55 G CA 0.171 45.385 45.100 0.190 0.000 0.797 55 G HN 0.216 nan 8.290 nan 0.000 0.531 56 V N 1.439 121.442 119.914 0.149 0.000 2.358 56 V HA -0.108 4.003 4.120 -0.014 0.000 0.246 56 V C 2.361 178.497 176.094 0.070 0.000 1.047 56 V CA 2.062 64.434 62.300 0.119 0.000 1.035 56 V CB -0.261 31.532 31.823 -0.050 0.000 0.658 56 V HN 0.215 nan 8.190 nan 0.000 0.452 57 D N 0.051 120.439 120.400 -0.020 0.000 2.269 57 D HA -0.025 4.607 4.640 -0.014 0.000 0.208 57 D C 0.671 176.843 176.300 -0.214 0.000 0.963 57 D CA 0.832 54.778 54.000 -0.090 0.000 0.864 57 D CB -0.106 40.649 40.800 -0.074 0.000 0.936 57 D HN 0.426 nan 8.370 nan 0.000 0.505 58 N N 0.693 119.187 118.700 -0.344 0.000 2.716 58 N HA 0.113 4.844 4.740 -0.014 0.000 0.253 58 N C -2.189 172.994 175.510 -0.546 0.000 1.170 58 N CA -0.961 51.691 53.050 -0.663 0.000 0.807 58 N CB 2.356 39.880 38.487 -1.605 0.000 1.183 58 N HN 0.002 nan 8.380 nan 0.000 0.524 59 P HA -0.132 nan 4.420 nan 0.000 0.228 59 P C 0.653 177.796 177.300 -0.262 0.000 1.151 59 P CA 1.094 63.809 63.100 -0.641 0.000 0.770 59 P CB 0.369 31.422 31.700 -1.079 0.000 0.786 60 D N -1.481 118.794 120.400 -0.207 0.000 2.317 60 D HA -0.096 4.535 4.640 -0.014 0.000 0.211 60 D C 0.758 177.178 176.300 0.200 0.000 0.966 60 D CA 0.051 54.043 54.000 -0.013 0.000 0.876 60 D CB -0.713 40.087 40.800 0.001 0.000 0.927 60 D HN 0.021 nan 8.370 nan 0.000 0.519 61 F N 1.388 121.338 119.950 0.000 0.000 2.539 61 F HA 0.062 4.580 4.527 -0.015 0.000 0.340 61 F C 2.048 177.882 175.800 0.057 0.000 1.185 61 F CA -0.681 57.336 58.000 0.029 0.000 1.333 61 F CB 0.164 39.177 39.000 0.022 0.000 1.152 61 F HN 0.071 nan 8.300 nan 0.000 0.602 62 H N 0.903 120.069 119.070 0.159 0.000 2.553 62 H HA 0.047 4.594 4.556 -0.015 0.000 0.276 62 H C 1.301 176.666 175.328 0.062 0.000 0.979 62 H CA 0.622 56.727 56.048 0.094 0.000 1.268 62 H CB 0.646 30.459 29.762 0.086 0.000 1.450 62 H HN 0.468 nan 8.280 nan 0.000 0.527 63 L N -0.403 120.767 121.223 -0.088 0.000 2.416 63 L HA 0.296 4.628 4.340 -0.014 0.000 0.188 63 L C 1.835 178.640 176.870 -0.108 0.000 1.145 63 L CA 1.986 56.712 54.840 -0.189 0.000 0.826 63 L CB -0.374 41.538 42.059 -0.244 0.000 1.064 63 L HN 0.495 nan 8.230 nan 0.000 0.490 64 G N -0.483 108.322 108.800 0.008 0.000 2.175 64 G HA2 -0.185 3.766 3.960 -0.014 0.000 0.244 64 G HA3 -0.185 3.766 3.960 -0.014 0.000 0.244 64 G C -0.184 174.727 174.900 0.018 0.000 0.982 64 G CA 0.409 45.559 45.100 0.083 0.000 0.641 64 G HN 0.574 nan 8.290 nan 0.000 0.527 65 L N -1.593 119.582 121.223 -0.079 0.000 2.401 65 L HA 0.966 5.298 4.340 -0.014 0.000 0.266 65 L C -0.351 176.515 176.870 -0.006 0.000 0.991 65 L CA -1.557 53.224 54.840 -0.099 0.000 0.818 65 L CB 1.717 43.546 42.059 -0.383 0.000 1.321 65 L HN 0.012 nan 8.230 nan 0.000 0.413 66 L N 2.051 123.352 121.223 0.130 0.000 2.381 66 L HA 0.945 5.276 4.340 -0.014 0.000 0.268 66 L C -0.005 177.002 176.870 0.229 0.000 0.997 66 L CA -1.054 53.876 54.840 0.151 0.000 0.818 66 L CB 2.149 44.253 42.059 0.074 0.000 1.310 66 L HN 0.976 nan 8.230 nan 0.000 0.416 67 A N 0.960 123.828 122.820 0.080 0.000 2.310 67 A HA 0.598 4.909 4.320 -0.014 0.000 0.299 67 A C 0.861 178.223 177.584 -0.370 0.000 1.147 67 A CA 0.170 52.109 52.037 -0.164 0.000 0.818 67 A CB 1.117 19.928 19.000 -0.316 0.000 1.096 67 A HN 0.934 nan 8.150 nan 0.000 0.495 68 G N 0.753 109.014 108.800 -0.899 0.000 2.595 68 G HA2 0.351 4.302 3.960 -0.014 0.000 0.213 68 G HA3 0.351 4.302 3.960 -0.014 0.000 0.213 68 G C 0.142 174.766 174.900 -0.460 0.000 1.141 68 G CA 0.988 45.348 45.100 -1.233 0.000 0.806 68 G HN 0.901 nan 8.290 nan 0.000 0.530 69 D N -2.251 117.955 120.400 -0.323 0.000 2.692 69 D HA 0.104 4.735 4.640 -0.014 0.000 0.303 69 D C 0.555 176.819 176.300 -0.060 0.000 1.278 69 D CA -0.700 53.239 54.000 -0.102 0.000 0.852 69 D CB 0.666 41.449 40.800 -0.029 0.000 1.375 69 D HN -0.069 nan 8.370 nan 0.000 0.453 70 E N -0.595 119.614 120.200 0.015 0.000 2.072 70 E HA -0.180 4.162 4.350 -0.014 0.000 0.191 70 E C 0.957 177.582 176.600 0.041 0.000 0.985 70 E CA 1.202 57.644 56.400 0.069 0.000 0.801 70 E CB 0.110 29.845 29.700 0.058 0.000 0.750 70 E HN 0.413 nan 8.360 nan 0.000 0.452 71 E N -0.254 119.932 120.200 -0.022 0.000 2.331 71 E HA -0.138 4.204 4.350 -0.014 0.000 0.199 71 E C 1.807 178.309 176.600 -0.163 0.000 1.008 71 E CA 1.163 57.520 56.400 -0.071 0.000 0.843 71 E CB -0.213 29.438 29.700 -0.082 0.000 0.761 71 E HN 0.181 nan 8.360 nan 0.000 0.507 72 T N -0.081 114.348 114.554 -0.208 0.000 2.699 72 T HA -0.198 4.143 4.350 -0.014 0.000 0.268 72 T C 1.126 175.491 174.700 -0.558 0.000 1.036 72 T CA 1.281 63.169 62.100 -0.354 0.000 1.147 72 T CB -0.417 68.191 68.868 -0.434 0.000 0.862 72 T HN 0.278 nan 8.240 nan 0.000 0.446 73 Y N 1.624 121.690 120.300 -0.389 0.000 2.403 73 Y HA -0.117 4.424 4.550 -0.015 0.000 0.291 73 Y C 2.900 178.713 175.900 -0.146 0.000 1.143 73 Y CA 1.273 59.166 58.100 -0.344 0.000 1.257 73 Y CB -0.614 37.757 38.460 -0.149 0.000 0.984 73 Y HN 0.404 nan 8.280 nan 0.000 0.550 74 T N -5.197 109.346 114.554 -0.018 0.000 3.046 74 T HA -0.001 4.341 4.350 -0.014 0.000 0.242 74 T C 1.901 176.545 174.700 -0.094 0.000 1.018 74 T CA 0.686 62.780 62.100 -0.011 0.000 1.131 74 T CB -0.895 67.969 68.868 -0.007 0.000 0.904 74 T HN 0.018 nan 8.240 nan 0.000 0.459 75 V N 0.744 120.511 119.914 -0.244 0.000 2.469 75 V HA -0.001 4.110 4.120 -0.014 0.000 0.251 75 V C 1.315 177.141 176.094 -0.447 0.000 1.064 75 V CA 1.403 63.445 62.300 -0.429 0.000 1.066 75 V CB -0.844 30.549 31.823 -0.715 0.000 0.667 75 V HN 0.466 nan 8.190 nan 0.000 0.461 76 F N -0.601 119.324 119.950 -0.042 0.000 2.791 76 F HA 0.563 5.081 4.527 -0.015 0.000 0.308 76 F C 1.688 177.565 175.800 0.128 0.000 1.138 76 F CA -0.425 57.601 58.000 0.043 0.000 1.294 76 F CB -0.827 38.215 39.000 0.070 0.000 0.975 76 F HN 0.000 nan 8.300 nan 0.000 0.512 77 A N -0.058 122.888 122.820 0.210 0.000 1.997 77 A HA -0.261 4.050 4.320 -0.014 0.000 0.221 77 A C 2.074 179.806 177.584 0.246 0.000 1.172 77 A CA 2.331 54.506 52.037 0.230 0.000 0.645 77 A CB -0.532 18.554 19.000 0.144 0.000 0.813 77 A HN 0.263 nan 8.150 nan 0.000 0.454 78 D N -1.028 119.504 120.400 0.221 0.000 2.190 78 D HA -0.129 4.503 4.640 -0.014 0.000 0.200 78 D C 1.695 178.112 176.300 0.195 0.000 0.992 78 D CA 1.425 55.536 54.000 0.184 0.000 0.854 78 D CB -0.162 40.743 40.800 0.175 0.000 0.936 78 D HN 0.456 nan 8.370 nan 0.000 0.462 79 L N -1.345 120.041 121.223 0.272 0.000 2.269 79 L HA 0.164 4.495 4.340 -0.014 0.000 0.200 79 L C 1.896 178.860 176.870 0.158 0.000 1.069 79 L CA 1.038 56.005 54.840 0.211 0.000 0.804 79 L CB -0.593 41.599 42.059 0.222 0.000 0.987 79 L HN -0.117 nan 8.230 nan 0.000 0.468 80 F N 0.439 120.453 119.950 0.106 0.000 2.134 80 F HA -0.201 4.318 4.527 -0.015 0.000 0.299 80 F C 2.265 178.143 175.800 0.130 0.000 1.097 80 F CA 1.448 59.524 58.000 0.127 0.000 1.264 80 F CB -0.339 38.776 39.000 0.192 0.000 1.001 80 F HN 0.167 nan 8.300 nan 0.000 0.479 81 D N 0.682 121.265 120.400 0.305 0.000 2.087 81 D HA -0.156 4.475 4.640 -0.014 0.000 0.192 81 D C -0.383 175.954 176.300 0.061 0.000 0.993 81 D CA 1.854 55.984 54.000 0.216 0.000 0.828 81 D CB -1.991 38.911 40.800 0.170 0.000 0.968 81 D HN 0.195 nan 8.370 nan 0.000 0.448 82 P HA -0.077 nan 4.420 nan 0.000 0.216 82 P C 1.883 178.837 177.300 -0.577 0.000 1.150 82 P CA 0.830 63.691 63.100 -0.397 0.000 0.837 82 P CB 0.136 31.489 31.700 -0.578 0.000 0.786 83 V N 0.286 119.953 119.914 -0.412 0.000 2.307 83 V HA -0.200 3.912 4.120 -0.014 0.000 0.245 83 V C 2.752 178.828 176.094 -0.030 0.000 1.045 83 V CA 1.480 63.632 62.300 -0.246 0.000 1.024 83 V CB -1.006 30.695 31.823 -0.203 0.000 0.651 83 V HN -0.033 nan 8.190 nan 0.000 0.449 84 I N -0.089 120.535 120.570 0.090 0.000 2.264 84 I HA -0.267 3.895 4.170 -0.014 0.000 0.248 84 I C 2.587 178.897 176.117 0.322 0.000 1.111 84 I CA 1.820 63.291 61.300 0.285 0.000 1.382 84 I CB -0.293 37.937 38.000 0.382 0.000 1.060 84 I HN 0.399 nan 8.210 nan 0.000 0.418 85 E N 0.675 121.001 120.200 0.210 0.000 2.077 85 E HA -0.290 4.051 4.350 -0.014 0.000 0.193 85 E C 2.107 178.804 176.600 0.161 0.000 0.989 85 E CA 1.425 57.947 56.400 0.203 0.000 0.800 85 E CB 0.053 29.812 29.700 0.099 0.000 0.746 85 E HN 0.498 nan 8.360 nan 0.000 0.452 86 E N -0.785 119.474 120.200 0.099 0.000 2.076 86 E HA -0.188 4.154 4.350 -0.014 0.000 0.190 86 E C 1.954 178.626 176.600 0.120 0.000 0.979 86 E CA 0.631 57.109 56.400 0.130 0.000 0.807 86 E CB -0.203 29.614 29.700 0.196 0.000 0.761 86 E HN 0.295 nan 8.360 nan 0.000 0.454 87 Y N 0.908 121.202 120.300 -0.010 0.000 2.128 87 Y HA -0.210 4.332 4.550 -0.015 0.000 0.284 87 Y C 1.447 177.236 175.900 -0.185 0.000 1.154 87 Y CA 1.865 59.895 58.100 -0.117 0.000 1.149 87 Y CB 0.059 38.348 38.460 -0.284 0.000 0.976 87 Y HN 0.162 nan 8.280 nan 0.000 0.505 88 H N 1.127 120.310 119.070 0.189 0.000 2.813 88 H HA 0.164 4.711 4.556 -0.015 0.000 0.312 88 H C -0.330 175.058 175.328 0.101 0.000 1.228 88 H CA 0.269 56.378 56.048 0.101 0.000 1.154 88 H CB -1.455 28.369 29.762 0.104 0.000 1.418 88 H HN 0.455 nan 8.280 nan 0.000 0.525 89 N N 0.603 119.370 118.700 0.111 0.000 2.667 89 N HA -0.220 4.512 4.740 -0.014 0.000 0.263 89 N C 1.000 176.601 175.510 0.151 0.000 1.038 89 N CA 0.595 53.705 53.050 0.101 0.000 0.749 89 N CB -1.001 37.526 38.487 0.066 0.000 0.892 89 N HN 0.744 nan 8.380 nan 0.000 0.546 90 G N -0.588 108.309 108.800 0.160 0.000 2.147 90 G HA2 -0.352 3.599 3.960 -0.014 0.000 0.244 90 G HA3 -0.352 3.599 3.960 -0.014 0.000 0.244 90 G C -0.045 174.963 174.900 0.181 0.000 1.005 90 G CA 0.008 45.194 45.100 0.143 0.000 0.713 90 G HN 0.579 nan 8.290 nan 0.000 0.515 91 F N 1.917 121.939 119.950 0.119 0.000 2.468 91 F HA 0.603 5.122 4.527 -0.014 0.000 0.356 91 F C 0.925 176.810 175.800 0.141 0.000 1.167 91 F CA -0.492 57.584 58.000 0.127 0.000 1.135 91 F CB 0.285 39.370 39.000 0.142 0.000 1.197 91 F HN 0.054 nan 8.300 nan 0.000 0.569 92 K N 4.499 124.753 120.400 -0.242 0.000 2.118 92 K HA 0.106 4.418 4.320 -0.014 0.000 0.240 92 K C 1.292 177.808 176.600 -0.140 0.000 1.035 92 K CA -0.310 55.894 56.287 -0.138 0.000 0.899 92 K CB 0.471 32.892 32.500 -0.131 0.000 1.085 92 K HN 0.568 nan 8.250 nan 0.000 0.498 93 K N -0.380 119.985 120.400 -0.059 0.000 2.486 93 K HA -0.030 4.282 4.320 -0.014 0.000 0.194 93 K C 0.404 176.729 176.600 -0.458 0.000 1.033 93 K CA 1.130 57.291 56.287 -0.209 0.000 1.004 93 K CB 0.109 32.538 32.500 -0.118 0.000 0.798 93 K HN 0.452 nan 8.250 nan 0.000 0.495 94 T N 0.867 115.263 114.554 -0.263 0.000 3.009 94 T HA 0.003 4.344 4.350 -0.014 0.000 0.258 94 T C 0.319 174.896 174.700 -0.206 0.000 1.063 94 T CA 0.226 62.197 62.100 -0.215 0.000 1.139 94 T CB -0.026 68.759 68.868 -0.139 0.000 0.890 94 T HN 0.256 nan 8.240 nan 0.000 0.471 95 D N 2.707 122.921 120.400 -0.310 0.000 2.382 95 D HA 0.200 4.831 4.640 -0.014 0.000 0.240 95 D C -0.139 176.094 176.300 -0.112 0.000 1.146 95 D CA 0.332 54.113 54.000 -0.365 0.000 0.897 95 D CB 0.397 40.695 40.800 -0.837 0.000 1.197 95 D HN 0.122 nan 8.370 nan 0.000 0.432 96 N N 0.196 118.951 118.700 0.092 0.000 2.238 96 N HA 0.143 4.875 4.740 -0.014 0.000 0.302 96 N C -0.807 174.914 175.510 0.352 0.000 1.072 96 N CA -0.549 52.675 53.050 0.289 0.000 0.792 96 N CB 1.515 40.091 38.487 0.148 0.000 1.425 96 N HN 0.394 nan 8.380 nan 0.000 0.478 97 H N 0.801 120.029 119.070 0.263 0.000 2.582 97 H HA 0.265 4.813 4.556 -0.014 0.000 0.345 97 H C -0.446 174.911 175.328 0.049 0.000 1.104 97 H CA 0.258 56.369 56.048 0.105 0.000 1.390 97 H CB 0.836 30.556 29.762 -0.069 0.000 1.461 97 H HN 0.086 nan 8.280 nan 0.000 0.551 98 K N 3.211 123.194 120.400 -0.695 0.000 2.221 98 K HA 0.299 4.611 4.320 -0.014 0.000 0.258 98 K C -1.031 175.379 176.600 -0.317 0.000 0.944 98 K CA -0.641 55.443 56.287 -0.338 0.000 0.823 98 K CB 1.518 33.904 32.500 -0.191 0.000 1.113 98 K HN 0.795 nan 8.250 nan 0.000 0.431 99 T N 2.051 116.593 114.554 -0.021 0.000 2.902 99 T HA 0.320 4.662 4.350 -0.014 0.000 0.283 99 T C -0.949 173.822 174.700 0.117 0.000 1.009 99 T CA -0.481 61.702 62.100 0.138 0.000 1.051 99 T CB 1.039 70.035 68.868 0.213 0.000 0.999 99 T HN 0.433 nan 8.240 nan 0.000 0.474 100 D N 2.272 122.775 120.400 0.173 0.000 2.362 100 D HA 0.177 4.809 4.640 -0.014 0.000 0.232 100 D C -0.663 175.786 176.300 0.248 0.000 1.329 100 D CA -0.367 53.729 54.000 0.159 0.000 0.944 100 D CB 0.442 41.299 40.800 0.094 0.000 1.471 100 D HN 0.154 nan 8.370 nan 0.000 0.533 101 L N 2.116 123.502 121.223 0.272 0.000 2.912 101 L HA 0.276 4.607 4.340 -0.014 0.000 0.240 101 L C 0.263 177.335 176.870 0.338 0.000 1.262 101 L CA -0.006 55.049 54.840 0.359 0.000 1.058 101 L CB -0.440 41.750 42.059 0.219 0.000 1.383 101 L HN 0.361 nan 8.230 nan 0.000 0.512 102 D N 0.337 120.905 120.400 0.280 0.000 2.352 102 D HA 0.216 4.847 4.640 -0.014 0.000 0.245 102 D C 1.212 177.681 176.300 0.282 0.000 1.224 102 D CA 0.148 54.278 54.000 0.216 0.000 0.879 102 D CB 1.618 42.496 40.800 0.129 0.000 1.057 102 D HN 0.233 nan 8.370 nan 0.000 0.491 103 A N 2.965 125.979 122.820 0.325 0.000 1.972 103 A HA -0.173 4.139 4.320 -0.014 0.000 0.219 103 A C 2.091 179.791 177.584 0.194 0.000 1.169 103 A CA 1.713 53.974 52.037 0.373 0.000 0.635 103 A CB -0.424 18.759 19.000 0.305 0.000 0.810 103 A HN 0.592 nan 8.150 nan 0.000 0.446 104 S N -0.284 115.493 115.700 0.128 0.000 2.507 104 S HA -0.084 4.377 4.470 -0.014 0.000 0.235 104 S C 1.310 175.940 174.600 0.050 0.000 0.988 104 S CA 1.319 59.565 58.200 0.078 0.000 0.944 104 S CB -0.286 62.951 63.200 0.062 0.000 0.762 104 S HN 0.636 nan 8.310 nan 0.000 0.526 105 K N 0.448 120.874 120.400 0.044 0.000 2.374 105 K HA 0.331 4.643 4.320 -0.014 0.000 0.196 105 K C -0.280 176.295 176.600 -0.042 0.000 1.023 105 K CA -0.213 56.077 56.287 0.004 0.000 1.103 105 K CB 0.268 32.772 32.500 0.007 0.000 0.848 105 K HN 0.346 nan 8.250 nan 0.000 0.528 106 I N 2.385 122.923 120.570 -0.053 0.000 2.441 106 I HA 0.051 4.213 4.170 -0.014 0.000 0.287 106 I C 0.538 176.619 176.117 -0.061 0.000 1.049 106 I CA -0.600 60.626 61.300 -0.122 0.000 1.381 106 I CB 0.350 38.257 38.000 -0.155 0.000 1.409 106 I HN 0.083 nan 8.210 nan 0.000 0.523 107 L N 6.312 127.493 121.223 -0.070 0.000 2.601 107 L HA -0.098 4.234 4.340 -0.014 0.000 0.277 107 L C 1.326 178.184 176.870 -0.020 0.000 1.219 107 L CA 0.111 54.928 54.840 -0.039 0.000 0.915 107 L CB 0.083 42.117 42.059 -0.043 0.000 1.160 107 L HN 0.635 nan 8.230 nan 0.000 0.494 108 D N 1.273 121.670 120.400 -0.004 0.000 2.325 108 D HA -0.032 4.599 4.640 -0.014 0.000 0.234 108 D C -0.001 176.305 176.300 0.010 0.000 1.122 108 D CA -0.233 53.772 54.000 0.009 0.000 0.850 108 D CB -0.086 40.723 40.800 0.016 0.000 0.921 108 D HN 0.396 nan 8.370 nan 0.000 0.513 109 D N 0.605 121.007 120.400 0.003 0.000 2.389 109 D HA 0.088 4.719 4.640 -0.014 0.000 0.247 109 D C -0.040 176.268 176.300 0.014 0.000 1.128 109 D CA -0.104 53.900 54.000 0.006 0.000 0.884 109 D CB 2.591 43.391 40.800 -0.000 0.000 1.194 109 D HN -0.067 nan 8.370 nan 0.000 0.441 110 V N 4.043 123.969 119.914 0.020 0.000 2.350 110 V HA 0.162 4.273 4.120 -0.014 0.000 0.276 110 V C 0.604 176.717 176.094 0.032 0.000 1.028 110 V CA -0.705 61.611 62.300 0.028 0.000 0.860 110 V CB 1.043 32.885 31.823 0.031 0.000 0.990 110 V HN 0.329 nan 8.190 nan 0.000 0.453 111 L N 3.764 125.008 121.223 0.035 0.000 2.453 111 L HA 0.167 4.499 4.340 -0.014 0.000 0.272 111 L C 0.956 177.868 176.870 0.069 0.000 1.182 111 L CA -0.024 54.844 54.840 0.046 0.000 0.858 111 L CB 0.126 42.213 42.059 0.047 0.000 1.120 111 L HN 0.586 nan 8.230 nan 0.000 0.474 112 D N 5.707 126.163 120.400 0.092 0.000 2.554 112 D HA -0.060 4.571 4.640 -0.014 0.000 0.251 112 D C -1.363 175.022 176.300 0.142 0.000 1.213 112 D CA -0.873 53.211 54.000 0.140 0.000 0.900 112 D CB 1.065 42.010 40.800 0.242 0.000 1.135 112 D HN 0.309 nan 8.370 nan 0.000 0.522 113 P HA -0.067 nan 4.420 nan 0.000 0.230 113 P C 0.791 178.098 177.300 0.012 0.000 1.158 113 P CA 0.424 63.555 63.100 0.051 0.000 0.769 113 P CB 0.247 31.967 31.700 0.034 0.000 0.807 114 A N -1.447 121.365 122.820 -0.013 0.000 2.067 114 A HA -0.082 4.230 4.320 -0.014 0.000 0.217 114 A C 1.597 178.930 177.584 -0.418 0.000 1.156 114 A CA 0.960 52.870 52.037 -0.210 0.000 0.683 114 A CB -0.998 17.839 19.000 -0.271 0.000 0.808 114 A HN 0.147 nan 8.150 nan 0.000 0.455 115 Y N -1.785 118.533 120.300 0.030 0.000 2.607 115 Y HA 0.248 4.790 4.550 -0.014 0.000 0.276 115 Y C 0.681 176.610 175.900 0.048 0.000 1.117 115 Y CA -0.177 57.946 58.100 0.039 0.000 1.273 115 Y CB 0.439 38.921 38.460 0.037 0.000 1.282 115 Y HN -0.079 nan 8.280 nan 0.000 0.514 116 V N 3.123 123.144 119.914 0.178 0.000 2.339 116 V HA 0.030 4.141 4.120 -0.014 0.000 0.261 116 V C 1.105 177.243 176.094 0.073 0.000 1.058 116 V CA -0.132 62.241 62.300 0.121 0.000 0.897 116 V CB 0.110 31.993 31.823 0.099 0.000 1.052 116 V HN 0.349 nan 8.190 nan 0.000 0.480 117 I N 2.896 123.508 120.570 0.071 0.000 2.163 117 I HA -0.067 4.095 4.170 -0.014 0.000 0.240 117 I C 0.984 177.105 176.117 0.008 0.000 1.081 117 I CA 1.181 62.505 61.300 0.039 0.000 1.353 117 I CB -0.041 37.993 38.000 0.057 0.000 1.054 117 I HN 0.736 nan 8.210 nan 0.000 0.407 118 S N -0.869 114.819 115.700 -0.020 0.000 2.556 118 S HA 0.563 5.024 4.470 -0.014 0.000 0.271 118 S C -0.697 173.856 174.600 -0.078 0.000 1.135 118 S CA -0.851 57.305 58.200 -0.073 0.000 0.858 118 S CB 2.348 65.447 63.200 -0.168 0.000 1.114 118 S HN 0.019 nan 8.310 nan 0.000 0.468 119 S N 0.814 116.483 115.700 -0.051 0.000 2.503 119 S HA 0.779 5.240 4.470 -0.014 0.000 0.301 119 S C -0.520 174.051 174.600 -0.048 0.000 1.087 119 S CA -0.836 57.343 58.200 -0.035 0.000 1.042 119 S CB 1.368 64.571 63.200 0.005 0.000 1.043 119 S HN 0.740 nan 8.310 nan 0.000 0.489 120 R N 1.506 121.970 120.500 -0.060 0.000 2.698 120 R HA 0.727 5.059 4.340 -0.014 0.000 0.275 120 R C -2.194 174.054 176.300 -0.087 0.000 1.001 120 R CA -0.488 55.571 56.100 -0.069 0.000 0.896 120 R CB 1.476 31.712 30.300 -0.106 0.000 1.218 120 R HN 0.491 nan 8.270 nan 0.000 0.462 121 V N 3.973 123.814 119.914 -0.121 0.000 2.623 121 V HA 0.568 4.679 4.120 -0.014 0.000 0.304 121 V C -1.223 174.724 176.094 -0.245 0.000 1.054 121 V CA -0.797 61.346 62.300 -0.262 0.000 0.882 121 V CB 1.777 33.318 31.823 -0.470 0.000 1.002 121 V HN 0.895 nan 8.190 nan 0.000 0.424 122 R N 2.066 122.442 120.500 -0.207 0.000 2.740 122 R HA 0.918 5.250 4.340 -0.014 0.000 0.273 122 R C -0.875 175.397 176.300 -0.047 0.000 0.998 122 R CA -0.465 55.573 56.100 -0.103 0.000 0.900 122 R CB 1.983 32.166 30.300 -0.196 0.000 1.223 122 R HN 0.591 nan 8.270 nan 0.000 0.466 123 T N -0.464 114.101 114.554 0.018 0.000 2.816 123 T HA 0.783 5.124 4.350 -0.014 0.000 0.299 123 T C -1.187 173.444 174.700 -0.115 0.000 1.230 123 T CA -0.407 61.679 62.100 -0.024 0.000 1.007 123 T CB 1.515 70.412 68.868 0.048 0.000 1.289 123 T HN 0.962 nan 8.240 nan 0.000 0.508 124 G N 1.903 110.611 108.800 -0.153 0.000 2.452 124 G HA2 0.712 4.664 3.960 -0.014 0.000 0.324 124 G HA3 0.712 4.664 3.960 -0.014 0.000 0.324 124 G C -1.308 173.424 174.900 -0.279 0.000 1.214 124 G CA -0.588 44.413 45.100 -0.165 0.000 0.947 124 G HN 0.569 nan 8.290 nan 0.000 0.478 125 R N 1.187 121.501 120.500 -0.310 0.000 2.686 125 R HA 0.465 4.797 4.340 -0.014 0.000 0.283 125 R C -1.106 175.082 176.300 -0.188 0.000 0.978 125 R CA -0.921 54.911 56.100 -0.446 0.000 0.897 125 R CB 2.222 31.905 30.300 -1.030 0.000 1.192 125 R HN 0.572 nan 8.270 nan 0.000 0.457 126 N N 1.915 120.573 118.700 -0.070 0.000 2.238 126 N HA 0.412 5.143 4.740 -0.014 0.000 0.302 126 N C -0.547 175.158 175.510 0.325 0.000 1.072 126 N CA -0.701 52.362 53.050 0.021 0.000 0.792 126 N CB 2.327 40.654 38.487 -0.265 0.000 1.425 126 N HN 0.340 nan 8.380 nan 0.000 0.478 127 I N 1.353 122.283 120.570 0.599 0.000 2.416 127 I HA 0.157 4.318 4.170 -0.014 0.000 0.288 127 I C 1.231 177.514 176.117 0.276 0.000 1.051 127 I CA -0.320 61.205 61.300 0.376 0.000 1.375 127 I CB 0.456 38.591 38.000 0.226 0.000 1.407 127 I HN 0.232 nan 8.210 nan 0.000 0.516 128 R N 5.576 126.192 120.500 0.194 0.000 2.522 128 R HA 0.480 4.811 4.340 -0.014 0.000 0.284 128 R C 0.298 176.656 176.300 0.097 0.000 1.032 128 R CA 0.840 57.018 56.100 0.130 0.000 1.049 128 R CB 0.025 30.383 30.300 0.095 0.000 0.956 128 R HN 0.930 nan 8.270 nan 0.000 0.422 132 L N 0.970 122.267 121.223 0.123 0.000 2.454 132 L HA 0.362 4.693 4.340 -0.014 0.000 0.256 132 L C 2.158 179.093 176.870 0.109 0.000 1.136 132 L CA 0.078 54.957 54.840 0.065 0.000 0.804 132 L CB 1.222 43.230 42.059 -0.085 0.000 1.181 132 L HN 1.120 nan 8.230 nan 0.000 0.469 133 S N -0.294 115.465 115.700 0.098 0.000 2.392 133 S HA -0.123 4.338 4.470 -0.014 0.000 0.232 133 S C -0.974 173.685 174.600 0.097 0.000 1.041 133 S CA 1.275 59.542 58.200 0.111 0.000 1.026 133 S CB -1.582 61.674 63.200 0.094 0.000 0.845 133 S HN 0.620 nan 8.310 nan 0.000 0.465 134 P HA 0.081 nan 4.420 nan 0.000 0.233 134 P C 0.820 178.279 177.300 0.266 0.000 1.167 134 P CA 1.128 64.307 63.100 0.132 0.000 0.770 134 P CB -0.019 31.750 31.700 0.116 0.000 0.837 135 H N -2.005 117.102 119.070 0.061 0.000 3.400 135 H HA 0.208 4.755 4.556 -0.015 0.000 0.251 135 H C 0.244 175.628 175.328 0.093 0.000 1.040 135 H CA -0.120 55.995 56.048 0.112 0.000 1.175 135 H CB -0.057 29.709 29.762 0.007 0.000 1.487 135 H HN -0.260 nan 8.280 nan 0.000 0.505 136 V N 2.891 122.835 119.914 0.050 0.000 2.694 136 V HA 0.042 4.153 4.120 -0.014 0.000 0.306 136 V C 0.706 176.786 176.094 -0.024 0.000 1.054 136 V CA 0.333 62.631 62.300 -0.003 0.000 1.161 136 V CB -0.539 31.332 31.823 0.080 0.000 0.916 136 V HN 0.667 nan 8.190 nan 0.000 0.490 137 C N 6.426 125.693 119.300 -0.055 0.000 2.325 137 C HA 0.565 5.016 4.460 -0.014 0.000 0.370 137 C C 1.747 176.736 174.990 -0.002 0.000 1.217 137 C CA -0.809 58.191 59.018 -0.029 0.000 2.254 137 C CB 0.853 28.563 27.740 -0.049 0.000 2.282 137 C HN 0.987 nan 8.230 nan 0.000 0.564 138 R N 1.120 121.626 120.500 0.011 0.000 2.091 138 R HA -0.126 4.205 4.340 -0.014 0.000 0.238 138 R C 2.519 178.824 176.300 0.009 0.000 1.136 138 R CA 2.138 58.249 56.100 0.019 0.000 0.959 138 R CB -0.540 29.773 30.300 0.023 0.000 0.856 138 R HN 0.972 nan 8.270 nan 0.000 0.437 139 S N 0.956 116.656 115.700 0.001 0.000 2.368 139 S HA -0.170 4.291 4.470 -0.014 0.000 0.225 139 S C 1.774 176.366 174.600 -0.013 0.000 1.030 139 S CA 1.185 59.383 58.200 -0.003 0.000 0.999 139 S CB -0.217 62.980 63.200 -0.004 0.000 0.844 139 S HN 0.378 nan 8.310 nan 0.000 0.459 140 E N 0.982 121.170 120.200 -0.021 0.000 2.106 140 E HA -0.051 4.291 4.350 -0.014 0.000 0.192 140 E C 2.410 178.976 176.600 -0.057 0.000 0.984 140 E CA 0.656 57.032 56.400 -0.039 0.000 0.806 140 E CB -0.177 29.500 29.700 -0.039 0.000 0.750 140 E HN 0.481 nan 8.360 nan 0.000 0.458 141 R N 0.907 121.389 120.500 -0.029 0.000 2.115 141 R HA -0.069 4.262 4.340 -0.014 0.000 0.230 141 R C 2.148 178.444 176.300 -0.008 0.000 1.111 141 R CA 1.024 57.113 56.100 -0.018 0.000 0.976 141 R CB 0.120 30.439 30.300 0.032 0.000 0.870 141 R HN 0.051 nan 8.270 nan 0.000 0.445 142 R N -0.617 119.883 120.500 0.000 0.000 2.093 142 R HA 0.051 4.382 4.340 -0.014 0.000 0.224 142 R C 2.272 178.565 176.300 -0.010 0.000 1.101 142 R CA 1.006 57.111 56.100 0.009 0.000 0.979 142 R CB -0.171 30.139 30.300 0.016 0.000 0.877 142 R HN 0.142 nan 8.270 nan 0.000 0.441 143 A N 1.459 124.265 122.820 -0.024 0.000 1.902 143 A HA -0.153 4.159 4.320 -0.014 0.000 0.217 143 A C 2.138 179.693 177.584 -0.049 0.000 1.181 143 A CA 1.274 53.292 52.037 -0.031 0.000 0.623 143 A CB -0.504 18.477 19.000 -0.033 0.000 0.818 143 A HN 0.167 nan 8.150 nan 0.000 0.443 144 I N -0.743 119.781 120.570 -0.078 0.000 2.202 144 I HA -0.244 3.917 4.170 -0.014 0.000 0.242 144 I C 2.588 178.660 176.117 -0.074 0.000 1.091 144 I CA 1.736 62.975 61.300 -0.102 0.000 1.368 144 I CB -0.375 37.500 38.000 -0.208 0.000 1.058 144 I HN 0.530 nan 8.210 nan 0.000 0.410 145 E N 1.477 121.643 120.200 -0.057 0.000 2.160 145 E HA -0.218 4.124 4.350 -0.014 0.000 0.195 145 E C 1.397 177.917 176.600 -0.135 0.000 0.991 145 E CA 0.905 57.259 56.400 -0.077 0.000 0.810 145 E CB 0.198 29.904 29.700 0.009 0.000 0.742 145 E HN 0.279 nan 8.360 nan 0.000 0.466 149 S N 0.416 115.936 115.700 -0.300 0.000 2.399 149 S HA -0.190 4.271 4.470 -0.014 0.000 0.231 149 S C 1.472 175.943 174.600 -0.215 0.000 1.022 149 S CA 2.089 60.083 58.200 -0.344 0.000 0.983 149 S CB -0.164 62.732 63.200 -0.506 0.000 0.803 149 S HN 0.700 nan 8.310 nan 0.000 0.480 150 E N 1.265 121.367 120.200 -0.163 0.000 2.158 150 E HA 0.152 4.493 4.350 -0.014 0.000 0.191 150 E C 2.234 178.611 176.600 -0.372 0.000 0.982 150 E CA 0.710 57.031 56.400 -0.131 0.000 0.823 150 E CB -0.274 29.425 29.700 -0.000 0.000 0.766 150 E HN 0.709 nan 8.360 nan 0.000 0.468 151 A N 0.326 122.905 122.820 -0.401 0.000 2.014 151 A HA -0.069 4.242 4.320 -0.014 0.000 0.218 151 A C 1.958 179.175 177.584 -0.612 0.000 1.163 151 A CA 0.759 52.373 52.037 -0.705 0.000 0.652 151 A CB -0.193 18.712 19.000 -0.158 0.000 0.808 151 A HN 0.141 nan 8.150 nan 0.000 0.449 152 L N -0.541 120.348 121.223 -0.556 0.000 2.249 152 L HA -0.006 4.325 4.340 -0.014 0.000 0.207 152 L C 1.591 178.246 176.870 -0.358 0.000 1.090 152 L CA 0.464 54.837 54.840 -0.777 0.000 0.802 152 L CB -0.277 40.811 42.059 -1.619 0.000 0.947 152 L HN 0.247 nan 8.230 nan 0.000 0.453 153 N N -0.497 118.122 118.700 -0.134 0.000 2.515 153 N HA -0.088 4.643 4.740 -0.014 0.000 0.185 153 N C 1.866 177.375 175.510 -0.002 0.000 1.109 153 N CA 1.134 54.244 53.050 0.100 0.000 0.903 153 N CB 0.036 38.581 38.487 0.098 0.000 0.969 153 N HN 0.345 nan 8.380 nan 0.000 0.450 154 S N -0.341 115.264 115.700 -0.158 0.000 2.501 154 S HA 0.112 4.573 4.470 -0.014 0.000 0.220 154 S C 0.919 175.487 174.600 -0.053 0.000 0.997 154 S CA -0.228 57.898 58.200 -0.122 0.000 0.919 154 S CB -0.130 62.918 63.200 -0.252 0.000 0.778 154 S HN 0.106 nan 8.310 nan 0.000 0.523 155 L N 2.087 123.281 121.223 -0.048 0.000 2.483 155 L HA 0.505 4.836 4.340 -0.014 0.000 0.276 155 L C 0.672 177.579 176.870 0.062 0.000 1.213 155 L CA -0.174 54.666 54.840 0.001 0.000 0.843 155 L CB 0.186 42.265 42.059 0.033 0.000 1.107 155 L HN 0.371 nan 8.230 nan 0.000 0.487 156 A N 2.261 125.104 122.820 0.038 0.000 2.414 156 A HA 0.887 5.198 4.320 -0.014 0.000 0.278 156 A C 0.352 177.961 177.584 0.042 0.000 1.228 156 A CA 0.177 52.241 52.037 0.044 0.000 0.857 156 A CB 1.160 20.175 19.000 0.024 0.000 1.389 156 A HN 1.159 nan 8.150 nan 0.000 0.452 157 A N -0.198 122.644 122.820 0.036 0.000 5.218 157 A HA -0.304 4.007 4.320 -0.014 0.000 0.318 157 A C 1.115 178.725 177.584 0.043 0.000 1.887 157 A CA 2.066 54.122 52.037 0.031 0.000 0.712 157 A CB -2.113 16.898 19.000 0.019 0.000 1.343 157 A HN 0.870 nan 8.150 nan 0.000 0.377 158 D N -0.154 120.269 120.400 0.039 0.000 2.317 158 D HA 0.155 4.787 4.640 -0.014 0.000 0.211 158 D C 1.643 177.994 176.300 0.085 0.000 0.966 158 D CA 1.009 55.040 54.000 0.052 0.000 0.876 158 D CB -0.102 40.723 40.800 0.042 0.000 0.927 158 D HN 0.429 nan 8.370 nan 0.000 0.519 159 L N 0.144 121.417 121.223 0.083 0.000 2.529 159 L HA 0.039 4.371 4.340 -0.014 0.000 0.223 159 L C 0.841 177.901 176.870 0.317 0.000 1.113 159 L CA -0.117 54.815 54.840 0.153 0.000 0.861 159 L CB -0.019 42.036 42.059 -0.007 0.000 1.012 159 L HN -0.136 nan 8.230 nan 0.000 0.461 160 K N 1.786 122.302 120.400 0.194 0.000 2.472 160 K HA 0.297 4.608 4.320 -0.014 0.000 0.280 160 K C -0.012 176.661 176.600 0.122 0.000 1.028 160 K CA 0.606 57.005 56.287 0.185 0.000 1.045 160 K CB 0.443 32.998 32.500 0.092 0.000 0.902 160 K HN 0.134 nan 8.250 nan 0.000 0.478 161 G N 2.971 111.845 108.800 0.124 0.000 2.650 161 G HA2 0.512 4.464 3.960 -0.014 0.000 0.310 161 G HA3 0.512 4.464 3.960 -0.014 0.000 0.310 161 G C -1.547 173.172 174.900 -0.301 0.000 1.270 161 G CA -0.942 43.982 45.100 -0.294 0.000 0.810 161 G HN 0.590 nan 8.290 nan 0.000 0.493 162 K N -1.186 118.811 120.400 -0.672 0.000 2.466 162 K HA 0.612 4.923 4.320 -0.014 0.000 0.260 162 K C -1.843 174.348 176.600 -0.682 0.000 1.011 162 K CA -0.986 55.003 56.287 -0.498 0.000 0.871 162 K CB 2.596 34.806 32.500 -0.482 0.000 1.404 162 K HN 0.437 nan 8.250 nan 0.000 0.450 163 Y N 1.094 121.167 120.300 -0.379 0.000 2.323 163 Y HA 0.355 4.898 4.550 -0.012 0.000 0.331 163 Y C -1.483 174.140 175.900 -0.462 0.000 1.092 163 Y CA -1.107 56.908 58.100 -0.142 0.000 1.150 163 Y CB 0.830 39.381 38.460 0.152 0.000 1.200 163 Y HN 0.470 nan 8.280 nan 0.000 0.472 164 Y N 3.569 123.494 120.300 -0.625 0.000 2.345 164 Y HA 0.343 4.886 4.550 -0.011 0.000 0.331 164 Y C 0.377 175.748 175.900 -0.882 0.000 0.959 164 Y CA -0.671 57.076 58.100 -0.589 0.000 1.204 164 Y CB 1.657 39.930 38.460 -0.312 0.000 1.135 164 Y HN 0.582 nan 8.280 nan 0.000 0.477 165 S N 3.252 118.560 115.700 -0.653 0.000 2.565 165 S HA 0.374 4.835 4.470 -0.014 0.000 0.276 165 S C 0.040 174.526 174.600 -0.190 0.000 1.326 165 S CA -0.524 57.418 58.200 -0.431 0.000 1.045 165 S CB 0.253 63.329 63.200 -0.207 0.000 0.918 165 S HN 0.531 nan 8.310 nan 0.000 0.505 171 E N 0.199 120.371 120.200 -0.047 0.000 2.130 171 E HA -0.311 4.031 4.350 -0.014 0.000 0.196 171 E C 1.310 177.880 176.600 -0.051 0.000 0.998 171 E CA 1.611 57.983 56.400 -0.045 0.000 0.806 171 E CB 0.108 29.788 29.700 -0.032 0.000 0.738 171 E HN 0.429 nan 8.360 nan 0.000 0.459 172 K N -0.230 120.141 120.400 -0.048 0.000 2.155 172 K HA -0.034 4.277 4.320 -0.014 0.000 0.203 172 K C 2.040 178.603 176.600 -0.061 0.000 1.052 172 K CA 1.376 57.634 56.287 -0.049 0.000 0.948 172 K CB -0.739 31.737 32.500 -0.040 0.000 0.728 172 K HN 0.038 nan 8.250 nan 0.000 0.448 173 T N 1.991 116.503 114.554 -0.070 0.000 2.857 173 T HA -0.121 4.221 4.350 -0.014 0.000 0.266 173 T C 1.993 176.629 174.700 -0.107 0.000 1.048 173 T CA 1.300 63.346 62.100 -0.091 0.000 1.139 173 T CB -0.039 68.768 68.868 -0.102 0.000 0.874 173 T HN 0.369 nan 8.240 nan 0.000 0.455 174 Q N 0.341 120.078 119.800 -0.105 0.000 2.079 174 Q HA -0.155 4.176 4.340 -0.014 0.000 0.200 174 Q C 2.436 178.366 176.000 -0.116 0.000 0.974 174 Q CA 1.264 56.992 55.803 -0.125 0.000 0.840 174 Q CB -0.046 28.623 28.738 -0.114 0.000 0.898 174 Q HN 0.282 nan 8.270 nan 0.000 0.430 175 Q N 0.168 119.914 119.800 -0.089 0.000 2.119 175 Q HA -0.213 4.118 4.340 -0.014 0.000 0.201 175 Q C 1.788 177.737 176.000 -0.085 0.000 0.972 175 Q CA 1.754 57.508 55.803 -0.082 0.000 0.847 175 Q CB -0.109 28.591 28.738 -0.063 0.000 0.903 175 Q HN 0.282 nan 8.270 nan 0.000 0.433 176 Q N -0.599 119.154 119.800 -0.077 0.000 2.020 176 Q HA -0.111 4.220 4.340 -0.014 0.000 0.202 176 Q C 1.619 177.584 176.000 -0.057 0.000 0.982 176 Q CA 1.401 57.164 55.803 -0.067 0.000 0.838 176 Q CB -0.517 28.185 28.738 -0.060 0.000 0.899 176 Q HN 0.392 nan 8.270 nan 0.000 0.423 177 L N 0.060 121.250 121.223 -0.055 0.000 2.187 177 L HA -0.129 4.203 4.340 -0.014 0.000 0.213 177 L C 2.138 178.998 176.870 -0.017 0.000 1.100 177 L CA 1.520 56.361 54.840 0.003 0.000 0.765 177 L CB -0.808 41.217 42.059 -0.057 0.000 0.904 177 L HN 0.360 nan 8.230 nan 0.000 0.437 178 I N -1.084 119.428 120.570 -0.097 0.000 2.400 178 I HA -0.188 3.973 4.170 -0.014 0.000 0.248 178 I C 1.857 177.867 176.117 -0.179 0.000 1.109 178 I CA 0.675 61.904 61.300 -0.118 0.000 1.425 178 I CB -0.208 37.717 38.000 -0.125 0.000 1.094 178 I HN 0.165 nan 8.210 nan 0.000 0.425 179 D N 0.825 121.111 120.400 -0.189 0.000 2.219 179 D HA -0.149 4.482 4.640 -0.014 0.000 0.205 179 D C 0.952 176.953 176.300 -0.498 0.000 0.970 179 D CA 1.173 55.014 54.000 -0.265 0.000 0.851 179 D CB -0.264 40.440 40.800 -0.160 0.000 0.943 179 D HN 0.293 nan 8.370 nan 0.000 0.488 180 D N -0.192 119.975 120.400 -0.388 0.000 2.336 180 D HA -0.005 4.626 4.640 -0.014 0.000 0.228 180 D C 0.091 176.001 176.300 -0.650 0.000 1.120 180 D CA -0.058 53.673 54.000 -0.448 0.000 0.839 180 D CB -0.191 40.541 40.800 -0.113 0.000 0.932 180 D HN 0.240 nan 8.370 nan 0.000 0.509 181 H N -1.507 117.418 119.070 -0.241 0.000 2.899 181 H HA -0.216 4.334 4.556 -0.010 0.000 0.282 181 H C 0.441 175.631 175.328 -0.229 0.000 1.198 181 H CA 0.577 56.492 56.048 -0.222 0.000 1.140 181 H CB -1.987 27.612 29.762 -0.271 0.000 1.317 181 H HN 0.274 nan 8.280 nan 0.000 0.375 182 F N -0.286 119.751 119.950 0.145 0.000 2.399 182 F HA 0.198 4.714 4.527 -0.018 0.000 0.282 182 F C 1.417 177.441 175.800 0.372 0.000 1.027 182 F CA 0.052 58.164 58.000 0.188 0.000 1.333 182 F CB 0.165 39.178 39.000 0.022 0.000 1.132 182 F HN 0.081 nan 8.300 nan 0.000 0.590 183 L N 0.999 122.403 121.223 0.302 0.000 2.379 183 L HA 0.390 4.722 4.340 -0.014 0.000 0.269 183 L C -0.271 176.375 176.870 -0.373 0.000 1.084 183 L CA -1.382 53.405 54.840 -0.089 0.000 0.802 183 L CB 0.272 42.161 42.059 -0.283 0.000 1.175 183 L HN 0.090 nan 8.230 nan 0.000 0.448 184 F N 0.174 119.558 119.950 -0.943 0.000 2.450 184 F HA 0.393 4.914 4.527 -0.010 0.000 0.339 184 F C 0.429 175.945 175.800 -0.472 0.000 1.146 184 F CA -0.915 56.475 58.000 -1.016 0.000 1.267 184 F CB -0.222 37.828 39.000 -1.583 0.000 1.178 184 F HN 0.440 nan 8.300 nan 0.000 0.585 185 D N 1.549 121.902 120.400 -0.078 0.000 2.449 185 D HA 0.076 4.707 4.640 -0.014 0.000 0.236 185 D C 0.010 176.254 176.300 -0.093 0.000 1.149 185 D CA 0.159 54.107 54.000 -0.087 0.000 0.878 185 D CB 0.502 41.263 40.800 -0.065 0.000 1.198 185 D HN 0.507 nan 8.370 nan 0.000 0.446 186 R N 2.710 123.122 120.500 -0.147 0.000 2.442 186 R HA 0.152 4.483 4.340 -0.014 0.000 0.291 186 R C -1.742 174.288 176.300 -0.450 0.000 1.069 186 R CA -1.179 54.772 56.100 -0.247 0.000 1.022 186 R CB 0.380 30.617 30.300 -0.104 0.000 0.976 186 R HN 0.277 nan 8.270 nan 0.000 0.443 187 P HA -0.043 nan 4.420 nan 0.000 0.252 187 P C 0.262 177.324 177.300 -0.396 0.000 1.635 187 P CA 0.470 63.058 63.100 -0.853 0.000 1.206 187 P CB 0.072 31.157 31.700 -1.025 0.000 1.911 188 V N 0.072 119.855 119.914 -0.219 0.000 3.346 188 V HA 0.176 4.287 4.120 -0.014 0.000 0.309 188 V C 0.697 176.808 176.094 0.029 0.000 1.457 188 V CA -0.041 62.219 62.300 -0.067 0.000 1.069 188 V CB -0.195 31.597 31.823 -0.052 0.000 0.944 188 V HN 0.375 nan 8.190 nan 0.000 0.449 189 S N 0.533 116.286 115.700 0.088 0.000 2.603 189 S HA 0.413 4.874 4.470 -0.014 0.000 0.268 189 S C 0.995 175.752 174.600 0.262 0.000 1.317 189 S CA -0.284 58.035 58.200 0.197 0.000 1.012 189 S CB 1.265 64.632 63.200 0.280 0.000 0.926 189 S HN 0.485 nan 8.310 nan 0.000 0.539 190 R N -0.027 120.639 120.500 0.277 0.000 2.159 190 R HA -0.138 4.193 4.340 -0.014 0.000 0.237 190 R C 2.149 178.695 176.300 0.411 0.000 1.131 190 R CA 1.776 58.044 56.100 0.280 0.000 0.982 190 R CB -0.744 29.686 30.300 0.217 0.000 0.868 190 R HN 0.926 nan 8.270 nan 0.000 0.453 191 H N 0.078 119.395 119.070 0.412 0.000 2.321 191 H HA -0.121 4.426 4.556 -0.015 0.000 0.300 191 H C 1.509 176.877 175.328 0.067 0.000 1.087 191 H CA 1.778 57.955 56.048 0.215 0.000 1.319 191 H CB -0.228 29.451 29.762 -0.140 0.000 1.379 191 H HN 0.099 nan 8.280 nan 0.000 0.501 192 F N 0.035 119.932 119.950 -0.089 0.000 2.259 192 F HA -0.069 4.451 4.527 -0.011 0.000 0.298 192 F C 2.788 178.543 175.800 -0.074 0.000 1.088 192 F CA 1.569 59.469 58.000 -0.166 0.000 1.358 192 F CB -0.346 38.593 39.000 -0.102 0.000 1.040 192 F HN 0.429 nan 8.300 nan 0.000 0.505 193 T N -4.407 110.248 114.554 0.170 0.000 3.067 193 T HA -0.005 4.337 4.350 -0.014 0.000 0.257 193 T C 1.840 176.587 174.700 0.078 0.000 1.105 193 T CA 1.128 63.294 62.100 0.110 0.000 1.104 193 T CB -0.260 68.665 68.868 0.095 0.000 0.925 193 T HN 0.043 nan 8.240 nan 0.000 0.498 194 S N 0.544 116.293 115.700 0.082 0.000 2.503 194 S HA 0.297 4.759 4.470 -0.014 0.000 0.217 194 S C 1.963 176.595 174.600 0.053 0.000 0.999 194 S CA 0.342 58.582 58.200 0.065 0.000 0.914 194 S CB -0.032 63.217 63.200 0.083 0.000 0.782 194 S HN 0.719 nan 8.310 nan 0.000 0.520 195 G N 0.796 109.607 108.800 0.018 0.000 3.088 195 G HA2 0.495 4.446 3.960 -0.014 0.000 0.217 195 G HA3 0.495 4.446 3.960 -0.014 0.000 0.217 195 G C 0.702 175.635 174.900 0.055 0.000 1.159 195 G CA 0.135 45.240 45.100 0.009 0.000 0.760 195 G HN 0.738 nan 8.290 nan 0.000 0.550 199 R N 1.464 122.052 120.500 0.147 0.000 2.590 199 R HA 0.349 4.680 4.340 -0.014 0.000 0.274 199 R C -0.004 176.392 176.300 0.160 0.000 1.061 199 R CA 0.634 56.816 56.100 0.137 0.000 1.081 199 R CB 0.136 30.503 30.300 0.112 0.000 0.984 199 R HN 0.374 nan 8.270 nan 0.000 0.448 200 D N 0.076 120.558 120.400 0.137 0.000 3.006 200 D HA -0.283 4.348 4.640 -0.014 0.000 0.208 200 D C -0.090 176.294 176.300 0.139 0.000 1.116 200 D CA 1.085 55.155 54.000 0.116 0.000 0.998 200 D CB -1.330 39.523 40.800 0.090 0.000 1.124 200 D HN 0.368 nan 8.370 nan 0.000 0.413 201 F N 2.863 122.845 119.950 0.053 0.000 2.578 201 F HA 0.219 4.735 4.527 -0.017 0.000 0.376 201 F C -1.128 174.697 175.800 0.042 0.000 1.085 201 F CA -0.952 57.081 58.000 0.054 0.000 1.260 201 F CB 0.749 39.777 39.000 0.047 0.000 1.095 201 F HN -0.212 nan 8.300 nan 0.000 0.573 202 P HA 0.049 nan 4.420 nan 0.000 0.257 202 P C -0.739 176.359 177.300 -0.337 0.000 1.737 202 P CA -0.135 62.280 63.100 -1.141 0.000 1.130 202 P CB -0.044 30.807 31.700 -1.415 0.000 1.572 203 D N 0.939 121.264 120.400 -0.125 0.000 2.417 203 D HA 0.181 4.812 4.640 -0.014 0.000 0.250 203 D C 1.232 177.557 176.300 0.043 0.000 1.166 203 D CA 1.462 55.446 54.000 -0.026 0.000 0.881 203 D CB 0.480 41.283 40.800 0.005 0.000 1.164 203 D HN 0.312 nan 8.370 nan 0.000 0.467 204 G N 4.006 112.848 108.800 0.069 0.000 2.199 204 G HA2 -0.225 3.726 3.960 -0.014 0.000 0.254 204 G HA3 -0.225 3.726 3.960 -0.014 0.000 0.254 204 G C 0.340 175.354 174.900 0.191 0.000 0.982 204 G CA 0.027 45.198 45.100 0.119 0.000 0.632 204 G HN 0.606 nan 8.290 nan 0.000 0.529 205 R N 0.480 121.105 120.500 0.209 0.000 2.720 205 R HA 0.834 5.165 4.340 -0.014 0.000 0.272 205 R C 0.302 176.831 176.300 0.381 0.000 0.991 205 R CA -0.050 56.254 56.100 0.339 0.000 1.010 205 R CB 1.557 32.134 30.300 0.462 0.000 1.141 205 R HN 1.136 nan 8.270 nan 0.000 0.494 206 G N 0.411 109.530 108.800 0.532 0.000 2.451 206 G HA2 0.358 4.309 3.960 -0.014 0.000 0.292 206 G HA3 0.358 4.309 3.960 -0.014 0.000 0.292 206 G C -1.862 173.409 174.900 0.618 0.000 1.427 206 G CA -0.560 44.817 45.100 0.462 0.000 0.792 206 G HN 0.400 nan 8.290 nan 0.000 0.498 207 I N 0.208 121.048 120.570 0.449 0.000 2.498 207 I HA 0.681 4.842 4.170 -0.014 0.000 0.290 207 I C -1.758 174.733 176.117 0.623 0.000 1.032 207 I CA -1.349 60.273 61.300 0.538 0.000 1.073 207 I CB 1.753 39.943 38.000 0.316 0.000 1.251 207 I HN 0.718 nan 8.210 nan 0.000 0.426 208 W N 9.290 130.872 121.300 0.470 0.000 2.587 208 W HA 0.535 5.187 4.660 -0.012 0.000 0.324 208 W C -1.062 175.622 176.519 0.274 0.000 1.040 208 W CA -0.111 57.442 57.345 0.347 0.000 1.222 208 W CB 0.616 30.238 29.460 0.270 0.000 1.381 208 W HN 0.597 nan 8.180 nan 0.000 0.483 209 H N 3.559 122.318 119.070 -0.518 0.000 3.046 209 H HA 0.338 4.885 4.556 -0.015 0.000 0.363 209 H C -0.839 173.941 175.328 -0.912 0.000 1.203 209 H CA -1.125 54.616 56.048 -0.512 0.000 1.169 209 H CB 0.804 30.431 29.762 -0.224 0.000 1.851 209 H HN 0.541 nan 8.280 nan 0.000 0.546 210 N N 1.689 120.164 118.700 -0.375 0.000 2.399 210 N HA -0.065 4.666 4.740 -0.014 0.000 0.250 210 N C 0.251 175.756 175.510 -0.008 0.000 1.272 210 N CA -0.157 52.778 53.050 -0.191 0.000 0.928 210 N CB 0.565 39.129 38.487 0.128 0.000 1.158 210 N HN 0.563 nan 8.380 nan 0.000 0.463 211 D N -0.017 120.377 120.400 -0.010 0.000 2.228 211 D HA -0.166 4.465 4.640 -0.014 0.000 0.203 211 D C 1.170 177.469 176.300 -0.001 0.000 0.988 211 D CA 1.422 55.433 54.000 0.018 0.000 0.864 211 D CB 0.055 40.859 40.800 0.007 0.000 0.928 211 D HN 0.584 nan 8.370 nan 0.000 0.469 212 K N 0.299 120.705 120.400 0.011 0.000 2.076 212 K HA -0.007 4.304 4.320 -0.014 0.000 0.204 212 K C 0.596 177.166 176.600 -0.050 0.000 1.051 212 K CA 0.623 56.913 56.287 0.005 0.000 0.949 212 K CB 0.283 32.815 32.500 0.052 0.000 0.726 212 K HN -0.133 nan 8.250 nan 0.000 0.443 213 K N -0.667 119.691 120.400 -0.070 0.000 3.399 213 K HA -0.134 4.177 4.320 -0.014 0.000 0.298 213 K C -0.526 176.080 176.600 0.011 0.000 1.326 213 K CA 0.723 56.874 56.287 -0.226 0.000 0.874 213 K CB -1.807 30.290 32.500 -0.673 0.000 1.403 213 K HN 0.426 nan 8.250 nan 0.000 0.492 214 N N 0.022 118.805 118.700 0.138 0.000 2.236 214 N HA 0.124 4.855 4.740 -0.014 0.000 0.196 214 N C -0.318 175.374 175.510 0.304 0.000 1.114 214 N CA -0.075 53.102 53.050 0.212 0.000 0.859 214 N CB 0.361 38.960 38.487 0.186 0.000 0.982 214 N HN 0.153 nan 8.380 nan 0.000 0.493 215 F N 1.903 121.948 119.950 0.159 0.000 2.579 215 F HA 0.556 5.075 4.527 -0.014 0.000 0.325 215 F C -1.497 174.505 175.800 0.337 0.000 1.162 215 F CA -1.220 56.918 58.000 0.230 0.000 0.946 215 F CB 1.087 40.236 39.000 0.250 0.000 1.211 215 F HN -0.036 nan 8.300 nan 0.000 0.447 216 L N 5.255 126.244 121.223 -0.390 0.000 2.568 216 L HA 0.947 5.279 4.340 -0.014 0.000 0.257 216 L C -1.709 175.064 176.870 -0.162 0.000 1.024 216 L CA -1.434 53.402 54.840 -0.008 0.000 0.854 216 L CB 1.730 43.901 42.059 0.187 0.000 1.460 216 L HN 0.434 nan 8.230 nan 0.000 0.409 217 V N -0.873 119.146 119.914 0.176 0.000 2.777 217 V HA 0.605 4.716 4.120 -0.014 0.000 0.306 217 V C -1.723 174.631 176.094 0.433 0.000 1.112 217 V CA -0.105 62.257 62.300 0.103 0.000 0.917 217 V CB 2.191 34.020 31.823 0.010 0.000 1.018 217 V HN 0.727 nan 8.190 nan 0.000 0.426 218 W N 5.721 127.171 121.300 0.249 0.000 2.272 218 W HA 0.615 5.268 4.660 -0.013 0.000 0.318 218 W C -0.226 176.452 176.519 0.265 0.000 1.255 218 W CA -1.262 56.305 57.345 0.371 0.000 1.200 218 W CB 0.970 30.663 29.460 0.388 0.000 1.170 218 W HN 0.388 nan 8.180 nan 0.000 0.549 219 I N 4.722 125.619 120.570 0.545 0.000 2.362 219 I HA 0.109 4.270 4.170 -0.014 0.000 0.289 219 I C 0.323 176.609 176.117 0.280 0.000 0.994 219 I CA -1.158 60.344 61.300 0.336 0.000 1.158 219 I CB 0.631 38.787 38.000 0.260 0.000 1.315 219 I HN 0.459 nan 8.210 nan 0.000 0.451 220 N N 4.179 123.003 118.700 0.206 0.000 2.746 220 N HA -0.180 4.552 4.740 -0.014 0.000 0.250 220 N C 0.533 176.100 175.510 0.094 0.000 1.055 220 N CA 0.782 53.937 53.050 0.174 0.000 0.699 220 N CB -0.338 38.251 38.487 0.170 0.000 0.919 220 N HN 0.757 nan 8.380 nan 0.000 0.548 221 E N 0.646 120.847 120.200 0.001 0.000 3.522 221 E HA 0.116 4.458 4.350 -0.014 0.000 0.375 221 E C 1.149 177.821 176.600 0.120 0.000 0.507 221 E CA -0.259 56.041 56.400 -0.167 0.000 1.936 221 E CB 0.319 29.697 29.700 -0.536 0.000 2.246 221 E HN 0.326 nan 8.360 nan 0.000 0.492 222 E N 0.016 120.326 120.200 0.182 0.000 2.046 222 E HA -0.089 4.253 4.350 -0.014 0.000 0.190 222 E C -0.218 176.415 176.600 0.055 0.000 0.982 222 E CA 0.958 57.426 56.400 0.113 0.000 0.800 222 E CB 0.258 30.020 29.700 0.104 0.000 0.756 222 E HN 0.177 nan 8.360 nan 0.000 0.449 223 D N -2.002 118.442 120.400 0.072 0.000 2.350 223 D HA 0.139 4.770 4.640 -0.014 0.000 0.238 223 D C 0.491 176.857 176.300 0.110 0.000 0.989 223 D CA -0.417 53.590 54.000 0.013 0.000 0.921 223 D CB 0.946 41.732 40.800 -0.023 0.000 1.297 223 D HN 0.221 nan 8.370 nan 0.000 0.490 224 H N -0.072 119.025 119.070 0.045 0.000 2.325 224 H HA -0.126 4.421 4.556 -0.015 0.000 0.293 224 H C 0.855 176.218 175.328 0.059 0.000 1.106 224 H CA 1.408 57.488 56.048 0.053 0.000 1.247 224 H CB 0.282 30.074 29.762 0.049 0.000 1.359 224 H HN 0.369 nan 8.280 nan 0.000 0.488 225 T N -1.631 113.013 114.554 0.150 0.000 2.903 225 T HA 0.573 4.915 4.350 -0.014 0.000 0.299 225 T C -0.644 174.071 174.700 0.024 0.000 1.093 225 T CA -1.273 60.881 62.100 0.089 0.000 1.002 225 T CB 3.148 72.025 68.868 0.016 0.000 1.127 225 T HN 0.001 nan 8.240 nan 0.000 0.488 226 R N 1.919 122.441 120.500 0.036 0.000 2.468 226 R HA 0.454 4.785 4.340 -0.014 0.000 0.302 226 R C -1.046 175.135 176.300 -0.197 0.000 1.041 226 R CA -0.657 55.390 56.100 -0.088 0.000 0.899 226 R CB 0.984 31.238 30.300 -0.076 0.000 1.167 226 R HN 0.770 nan 8.270 nan 0.000 0.483 227 I N 5.202 125.657 120.570 -0.192 0.000 2.315 227 I HA 0.381 4.542 4.170 -0.014 0.000 0.291 227 I C 0.287 176.309 176.117 -0.157 0.000 1.006 227 I CA -0.330 60.841 61.300 -0.215 0.000 1.265 227 I CB 0.922 38.806 38.000 -0.192 0.000 1.387 227 I HN 0.320 nan 8.210 nan 0.000 0.475 228 I N 5.246 125.629 120.570 -0.312 0.000 2.569 228 I HA 0.427 4.588 4.170 -0.014 0.000 0.296 228 I C 0.053 176.089 176.117 -0.136 0.000 1.028 228 I CA -0.144 61.034 61.300 -0.204 0.000 1.082 228 I CB 2.134 39.957 38.000 -0.296 0.000 1.264 228 I HN 0.510 nan 8.210 nan 0.000 0.429 234 G N -0.408 108.417 108.800 0.041 0.000 3.605 234 G HA2 0.347 4.299 3.960 -0.014 0.000 0.277 234 G HA3 0.347 4.299 3.960 -0.014 0.000 0.277 234 G C 0.342 175.265 174.900 0.039 0.000 1.093 234 G CA 0.028 45.154 45.100 0.042 0.000 0.821 234 G HN 0.552 nan 8.290 nan 0.000 0.532 238 E N 0.917 121.191 120.200 0.123 0.000 2.230 238 E HA -0.014 4.327 4.350 -0.014 0.000 0.192 238 E C 1.404 178.092 176.600 0.147 0.000 0.987 238 E CA 1.127 57.600 56.400 0.121 0.000 0.841 238 E CB 0.270 30.023 29.700 0.088 0.000 0.783 238 E HN 0.118 nan 8.360 nan 0.000 0.481 239 V N 0.541 120.547 119.914 0.152 0.000 2.307 239 V HA -0.177 3.935 4.120 -0.014 0.000 0.245 239 V C 2.072 178.298 176.094 0.221 0.000 1.045 239 V CA 1.857 64.254 62.300 0.163 0.000 1.024 239 V CB -0.660 31.233 31.823 0.116 0.000 0.651 239 V HN 0.359 nan 8.190 nan 0.000 0.449 240 F N 0.810 120.803 119.950 0.073 0.000 2.171 240 F HA -0.141 4.377 4.527 -0.015 0.000 0.300 240 F C 2.508 178.449 175.800 0.235 0.000 1.090 240 F CA 1.895 59.962 58.000 0.111 0.000 1.293 240 F CB -0.115 38.903 39.000 0.031 0.000 1.013 240 F HN 0.119 nan 8.300 nan 0.000 0.486 241 E N 0.796 121.147 120.200 0.251 0.000 2.031 241 E HA -0.270 4.071 4.350 -0.014 0.000 0.193 241 E C 2.452 179.084 176.600 0.053 0.000 0.994 241 E CA 1.341 57.828 56.400 0.144 0.000 0.800 241 E CB -0.428 29.354 29.700 0.136 0.000 0.752 241 E HN 0.429 nan 8.360 nan 0.000 0.447 242 R N -0.561 119.988 120.500 0.082 0.000 2.120 242 R HA -0.142 4.189 4.340 -0.014 0.000 0.234 242 R C 2.469 178.771 176.300 0.005 0.000 1.123 242 R CA 1.273 57.387 56.100 0.023 0.000 0.975 242 R CB -0.496 29.863 30.300 0.097 0.000 0.866 242 R HN 0.192 nan 8.270 nan 0.000 0.446 243 F N 1.404 121.333 119.950 -0.036 0.000 2.113 243 F HA -0.164 4.354 4.527 -0.015 0.000 0.297 243 F C 2.231 177.937 175.800 -0.156 0.000 1.103 243 F CA 2.107 60.106 58.000 -0.002 0.000 1.248 243 F CB -0.619 38.298 39.000 -0.138 0.000 0.999 243 F HN 0.075 nan 8.300 nan 0.000 0.475 244 T N -1.656 112.698 114.554 -0.333 0.000 2.995 244 T HA -0.043 4.298 4.350 -0.014 0.000 0.269 244 T C 2.051 176.582 174.700 -0.281 0.000 1.091 244 T CA 0.873 62.724 62.100 -0.414 0.000 1.128 244 T CB -0.454 68.265 68.868 -0.247 0.000 0.891 244 T HN 0.325 nan 8.240 nan 0.000 0.492 245 R N 0.795 121.154 120.500 -0.235 0.000 2.057 245 R HA 0.117 4.448 4.340 -0.014 0.000 0.229 245 R C 3.020 179.149 176.300 -0.285 0.000 1.136 245 R CA 1.266 57.238 56.100 -0.213 0.000 0.952 245 R CB -0.908 29.280 30.300 -0.186 0.000 0.848 245 R HN 0.518 nan 8.270 nan 0.000 0.430 246 G N 1.321 109.840 108.800 -0.468 0.000 2.442 246 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.219 246 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.219 246 G C 1.321 176.092 174.900 -0.216 0.000 1.141 246 G CA 0.397 45.175 45.100 -0.536 0.000 0.763 246 G HN 0.157 nan 8.290 nan 0.000 0.554 247 L N 0.900 121.979 121.223 -0.241 0.000 2.017 247 L HA -0.001 4.331 4.340 -0.014 0.000 0.208 247 L C 2.893 179.715 176.870 -0.079 0.000 1.073 247 L CA 2.523 57.237 54.840 -0.211 0.000 0.745 247 L CB -1.023 40.733 42.059 -0.505 0.000 0.894 247 L HN 0.168 nan 8.230 nan 0.000 0.432 248 T N -0.784 113.701 114.554 -0.115 0.000 2.674 248 T HA -0.214 4.127 4.350 -0.014 0.000 0.265 248 T C 1.793 176.461 174.700 -0.054 0.000 1.039 248 T CA 1.700 63.764 62.100 -0.059 0.000 1.150 248 T CB -0.155 68.671 68.868 -0.069 0.000 0.864 248 T HN 0.443 nan 8.240 nan 0.000 0.427 249 E N 0.125 120.276 120.200 -0.080 0.000 2.106 249 E HA -0.100 4.241 4.350 -0.014 0.000 0.192 249 E C 2.224 178.796 176.600 -0.046 0.000 0.984 249 E CA 0.724 57.083 56.400 -0.069 0.000 0.806 249 E CB -0.030 29.608 29.700 -0.104 0.000 0.750 249 E HN 0.188 nan 8.360 nan 0.000 0.458 250 V N 1.169 121.052 119.914 -0.051 0.000 2.515 250 V HA -0.223 3.888 4.120 -0.014 0.000 0.250 250 V C 2.283 178.388 176.094 0.019 0.000 1.058 250 V CA 2.079 64.364 62.300 -0.025 0.000 1.064 250 V CB -0.337 31.484 31.823 -0.003 0.000 0.675 250 V HN 0.347 nan 8.190 nan 0.000 0.461 251 E N 0.026 120.223 120.200 -0.005 0.000 2.216 251 E HA -0.234 4.107 4.350 -0.014 0.000 0.192 251 E C 2.214 178.698 176.600 -0.194 0.000 0.988 251 E CA 1.042 57.305 56.400 -0.229 0.000 0.834 251 E CB 0.047 29.576 29.700 -0.285 0.000 0.772 251 E HN 0.592 nan 8.360 nan 0.000 0.479 252 K N -0.463 119.882 120.400 -0.092 0.000 2.062 252 K HA -0.200 4.112 4.320 -0.014 0.000 0.205 252 K C 2.131 178.694 176.600 -0.062 0.000 1.051 252 K CA 1.510 57.751 56.287 -0.077 0.000 0.941 252 K CB -0.232 32.239 32.500 -0.048 0.000 0.719 252 K HN 0.147 nan 8.250 nan 0.000 0.440 253 H N 0.238 119.246 119.070 -0.102 0.000 2.321 253 H HA -0.030 4.518 4.556 -0.014 0.000 0.300 253 H C 1.813 177.085 175.328 -0.093 0.000 1.087 253 H CA 2.269 58.263 56.048 -0.089 0.000 1.319 253 H CB 0.006 29.716 29.762 -0.088 0.000 1.379 253 H HN 0.166 nan 8.280 nan 0.000 0.501 254 I N 0.069 120.652 120.570 0.022 0.000 2.163 254 I HA -0.266 3.895 4.170 -0.014 0.000 0.243 254 I C 2.448 178.496 176.117 -0.116 0.000 1.085 254 I CA 1.544 62.824 61.300 -0.033 0.000 1.347 254 I CB -0.213 37.755 38.000 -0.054 0.000 1.044 254 I HN 0.224 nan 8.210 nan 0.000 0.408 255 K N 1.161 121.472 120.400 -0.148 0.000 2.002 255 K HA -0.202 4.109 4.320 -0.014 0.000 0.209 255 K C 1.683 178.202 176.600 -0.135 0.000 1.048 255 K CA 1.825 58.027 56.287 -0.141 0.000 0.930 255 K CB -0.238 32.174 32.500 -0.146 0.000 0.714 255 K HN 0.168 nan 8.250 nan 0.000 0.438 256 D N -0.005 120.298 120.400 -0.162 0.000 2.149 256 D HA -0.141 4.491 4.640 -0.014 0.000 0.198 256 D C 1.710 177.896 176.300 -0.190 0.000 0.990 256 D CA 1.239 55.137 54.000 -0.171 0.000 0.839 256 D CB -0.008 40.675 40.800 -0.196 0.000 0.948 256 D HN 0.107 nan 8.370 nan 0.000 0.460 257 K N -0.750 119.496 120.400 -0.256 0.000 2.211 257 K HA 0.025 4.337 4.320 -0.014 0.000 0.201 257 K C 1.644 178.173 176.600 -0.118 0.000 1.052 257 K CA 1.148 57.305 56.287 -0.216 0.000 0.973 257 K CB 0.329 32.647 32.500 -0.303 0.000 0.766 257 K HN 0.241 nan 8.250 nan 0.000 0.466 258 T N -5.649 108.845 114.554 -0.100 0.000 2.986 258 T HA 0.242 4.584 4.350 -0.014 0.000 0.264 258 T C 1.206 175.870 174.700 -0.060 0.000 0.964 258 T CA 0.300 62.362 62.100 -0.064 0.000 0.895 258 T CB 0.763 69.604 68.868 -0.045 0.000 1.163 258 T HN 0.164 nan 8.240 nan 0.000 0.517 259 G N 1.973 110.728 108.800 -0.076 0.000 2.155 259 G HA2 -0.249 3.702 3.960 -0.014 0.000 0.257 259 G HA3 -0.249 3.702 3.960 -0.014 0.000 0.257 259 G C -0.055 174.807 174.900 -0.063 0.000 0.983 259 G CA 0.410 45.469 45.100 -0.068 0.000 0.676 259 G HN 0.690 nan 8.290 nan 0.000 0.528 260 K N 0.571 120.932 120.400 -0.065 0.000 2.087 260 K HA 0.572 4.883 4.320 -0.014 0.000 0.255 260 K C 0.586 177.126 176.600 -0.101 0.000 0.988 260 K CA -0.088 56.167 56.287 -0.052 0.000 0.915 260 K CB 1.070 33.557 32.500 -0.022 0.000 1.043 260 K HN 0.651 nan 8.250 nan 0.000 0.457 261 E N 0.632 120.785 120.200 -0.078 0.000 2.450 261 E HA 0.350 4.692 4.350 -0.014 0.000 0.272 261 E C -0.902 175.705 176.600 0.011 0.000 0.967 261 E CA -0.791 55.507 56.400 -0.170 0.000 0.818 261 E CB 0.579 30.210 29.700 -0.115 0.000 1.401 261 E HN 0.111 nan 8.360 nan 0.000 0.450 265 N N 0.745 119.366 118.700 -0.131 0.000 2.629 265 N HA 0.350 5.082 4.740 -0.014 0.000 0.279 265 N C -0.188 175.294 175.510 -0.047 0.000 1.344 265 N CA -0.687 52.326 53.050 -0.061 0.000 0.789 265 N CB 0.920 39.397 38.487 -0.018 0.000 1.508 265 N HN 0.285 nan 8.380 nan 0.000 0.516 266 D N -1.677 118.729 120.400 0.011 0.000 2.178 266 D HA -0.114 4.517 4.640 -0.014 0.000 0.202 266 D C 1.163 177.541 176.300 0.131 0.000 0.974 266 D CA 1.357 55.385 54.000 0.047 0.000 0.841 266 D CB -0.222 40.606 40.800 0.046 0.000 0.953 266 D HN 0.711 nan 8.370 nan 0.000 0.478 267 H N 0.021 119.116 119.070 0.041 0.000 2.343 267 H HA 0.155 4.703 4.556 -0.014 0.000 0.303 267 H C 1.741 177.170 175.328 0.169 0.000 1.068 267 H CA 1.170 57.283 56.048 0.108 0.000 1.359 267 H CB -0.158 29.648 29.762 0.073 0.000 1.402 267 H HN 0.038 nan 8.280 nan 0.000 0.515 268 L N -0.697 120.428 121.223 -0.163 0.000 2.554 268 L HA 0.261 4.592 4.340 -0.014 0.000 0.225 268 L C 1.468 178.132 176.870 -0.343 0.000 1.104 268 L CA 0.292 54.925 54.840 -0.346 0.000 0.866 268 L CB -0.277 41.542 42.059 -0.400 0.000 1.047 268 L HN 0.621 nan 8.230 nan 0.000 0.468 269 G N 0.744 109.406 108.800 -0.230 0.000 2.512 269 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.254 269 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.254 269 G C -0.283 174.361 174.900 -0.426 0.000 1.199 269 G CA -0.376 44.528 45.100 -0.326 0.000 0.941 269 G HN 0.014 nan 8.290 nan 0.000 0.569 270 F N 0.637 120.474 119.950 -0.189 0.000 2.484 270 F HA 0.453 4.972 4.527 -0.014 0.000 0.360 270 F C 1.181 176.861 175.800 -0.200 0.000 1.101 270 F CA -0.140 57.774 58.000 -0.144 0.000 1.251 270 F CB 1.264 40.186 39.000 -0.129 0.000 1.132 270 F HN 0.279 nan 8.300 nan 0.000 0.570 271 V N 5.774 125.681 119.914 -0.012 0.000 2.385 271 V HA 0.223 4.334 4.120 -0.014 0.000 0.269 271 V C 0.090 176.165 176.094 -0.030 0.000 1.043 271 V CA -0.505 61.735 62.300 -0.100 0.000 0.906 271 V CB 0.526 32.304 31.823 -0.075 0.000 0.995 271 V HN 0.406 nan 8.190 nan 0.000 0.467 272 L N 4.020 125.224 121.223 -0.032 0.000 2.313 272 L HA 0.503 4.834 4.340 -0.014 0.000 0.268 272 L C 1.489 178.419 176.870 0.101 0.000 1.010 272 L CA -0.076 54.766 54.840 0.004 0.000 0.814 272 L CB 1.554 43.607 42.059 -0.009 0.000 1.304 272 L HN 0.590 nan 8.230 nan 0.000 0.441 273 T N -0.157 114.425 114.554 0.046 0.000 2.643 273 T HA -0.141 4.200 4.350 -0.014 0.000 0.264 273 T C 0.772 175.549 174.700 0.129 0.000 1.045 273 T CA 1.064 63.201 62.100 0.062 0.000 1.155 273 T CB -0.093 68.764 68.868 -0.018 0.000 0.863 273 T HN 0.636 nan 8.240 nan 0.000 0.420 274 C N 4.901 124.251 119.300 0.083 0.000 2.514 274 C HA 0.309 4.760 4.460 -0.014 0.000 0.392 274 C C -1.076 173.984 174.990 0.116 0.000 1.294 274 C CA -2.161 56.901 59.018 0.074 0.000 1.957 274 C CB 0.676 28.420 27.740 0.007 0.000 2.541 274 C HN 0.360 nan 8.230 nan 0.000 0.569 275 P HA -0.073 nan 4.420 nan 0.000 0.239 275 P C 1.202 178.547 177.300 0.075 0.000 1.184 275 P CA 1.239 64.470 63.100 0.219 0.000 0.760 275 P CB -0.076 31.808 31.700 0.306 0.000 0.884 276 S N -0.534 115.083 115.700 -0.139 0.000 2.453 276 S HA -0.038 4.423 4.470 -0.014 0.000 0.231 276 S C 1.378 176.063 174.600 0.142 0.000 1.005 276 S CA 0.567 58.622 58.200 -0.243 0.000 0.949 276 S CB -1.210 61.782 63.200 -0.346 0.000 0.774 276 S HN 0.212 nan 8.310 nan 0.000 0.510 277 N N 0.677 119.421 118.700 0.073 0.000 2.251 277 N HA 0.376 5.108 4.740 -0.014 0.000 0.217 277 N C -0.525 174.964 175.510 -0.036 0.000 1.124 277 N CA -0.271 52.804 53.050 0.042 0.000 0.843 277 N CB 0.238 38.732 38.487 0.013 0.000 1.024 277 N HN 0.358 nan 8.380 nan 0.000 0.501 278 L N -0.370 120.797 121.223 -0.092 0.000 2.472 278 L HA 0.259 4.591 4.340 -0.014 0.000 0.260 278 L C 1.635 178.240 176.870 -0.443 0.000 1.209 278 L CA 0.264 54.935 54.840 -0.282 0.000 0.817 278 L CB 0.405 42.243 42.059 -0.367 0.000 1.106 278 L HN 0.268 nan 8.230 nan 0.000 0.479 279 G N 0.406 108.858 108.800 -0.579 0.000 4.315 279 G HA2 -0.370 3.581 3.960 -0.014 0.000 0.280 279 G HA3 -0.370 3.581 3.960 -0.014 0.000 0.280 279 G C 0.805 175.334 174.900 -0.618 0.000 1.649 279 G CA 0.565 44.994 45.100 -1.118 0.000 1.108 279 G HN 0.721 nan 8.290 nan 0.000 0.667 280 T N -1.299 113.117 114.554 -0.230 0.000 3.033 280 T HA 0.437 4.779 4.350 -0.014 0.000 0.248 280 T C 2.644 177.354 174.700 0.016 0.000 1.040 280 T CA 1.884 64.032 62.100 0.079 0.000 1.133 280 T CB 0.164 69.112 68.868 0.133 0.000 0.895 280 T HN 2.655 nan 8.240 nan 0.000 0.465 281 G N 1.113 109.892 108.800 -0.036 0.000 2.147 281 G HA2 -0.180 3.771 3.960 -0.014 0.000 0.244 281 G HA3 -0.180 3.771 3.960 -0.014 0.000 0.244 281 G C -0.030 174.854 174.900 -0.026 0.000 1.005 281 G CA 0.062 45.137 45.100 -0.042 0.000 0.713 281 G HN 0.773 nan 8.290 nan 0.000 0.515 282 V N -0.019 119.894 119.914 -0.003 0.000 2.472 282 V HA 0.693 4.804 4.120 -0.014 0.000 0.290 282 V C 0.680 176.762 176.094 -0.020 0.000 1.037 282 V CA -0.615 61.679 62.300 -0.011 0.000 0.908 282 V CB 1.792 33.625 31.823 0.017 0.000 0.985 282 V HN 0.389 nan 8.190 nan 0.000 0.454 283 R N 3.160 123.632 120.500 -0.047 0.000 2.467 283 R HA 0.457 4.789 4.340 -0.014 0.000 0.299 283 R C -1.091 175.172 176.300 -0.063 0.000 1.120 283 R CA -0.328 55.751 56.100 -0.036 0.000 0.940 283 R CB 1.066 31.354 30.300 -0.019 0.000 1.161 283 R HN 0.803 nan 8.270 nan 0.000 0.506 284 C N 4.225 123.491 119.300 -0.056 0.000 2.303 284 C HA 0.667 5.118 4.460 -0.014 0.000 0.341 284 C C 0.068 175.037 174.990 -0.036 0.000 1.244 284 C CA -0.036 58.943 59.018 -0.065 0.000 1.765 284 C CB -0.547 27.154 27.740 -0.066 0.000 2.379 284 C HN 0.864 nan 8.230 nan 0.000 0.530 285 S N 5.181 120.861 115.700 -0.033 0.000 2.627 285 S HA 0.881 5.342 4.470 -0.014 0.000 0.283 285 S C -0.783 173.816 174.600 -0.002 0.000 1.127 285 S CA -0.402 57.798 58.200 -0.001 0.000 0.863 285 S CB 1.451 64.663 63.200 0.020 0.000 1.121 285 S HN 1.669 nan 8.310 nan 0.000 0.479 286 V N -1.320 118.622 119.914 0.047 0.000 3.007 286 V HA 0.627 4.738 4.120 -0.014 0.000 0.311 286 V C -1.191 175.011 176.094 0.181 0.000 1.120 286 V CA -0.842 61.493 62.300 0.058 0.000 0.980 286 V CB 1.530 33.392 31.823 0.066 0.000 1.033 286 V HN 1.100 nan 8.190 nan 0.000 0.429 287 H N 1.992 121.056 119.070 -0.010 0.000 2.661 287 H HA 0.751 5.298 4.556 -0.016 0.000 0.290 287 H C 0.091 175.441 175.328 0.037 0.000 1.082 287 H CA -0.086 55.955 56.048 -0.013 0.000 1.234 287 H CB 1.605 31.311 29.762 -0.094 0.000 1.387 287 H HN 1.112 nan 8.280 nan 0.000 0.476 288 A N 3.720 126.655 122.820 0.191 0.000 2.312 288 A HA 0.365 4.676 4.320 -0.014 0.000 0.328 288 A C -0.236 177.468 177.584 0.200 0.000 1.158 288 A CA -0.903 51.249 52.037 0.192 0.000 0.821 288 A CB 0.851 19.971 19.000 0.199 0.000 1.170 288 A HN 0.685 nan 8.150 nan 0.000 0.490 289 K N 1.907 122.430 120.400 0.205 0.000 2.266 289 K HA 0.444 4.755 4.320 -0.014 0.000 0.274 289 K C -1.298 175.458 176.600 0.259 0.000 1.090 289 K CA 0.233 56.632 56.287 0.187 0.000 0.925 289 K CB 0.319 32.881 32.500 0.104 0.000 1.225 289 K HN 0.542 nan 8.250 nan 0.000 0.458 290 L N 5.157 126.522 121.223 0.237 0.000 2.529 290 L HA 0.235 4.567 4.340 -0.014 0.000 0.246 290 L C -1.681 175.249 176.870 0.100 0.000 1.394 290 L CA -1.304 53.627 54.840 0.152 0.000 0.906 290 L CB 1.067 43.177 42.059 0.086 0.000 1.170 290 L HN 0.364 nan 8.230 nan 0.000 0.501 291 P HA -0.077 nan 4.420 nan 0.000 0.222 291 P C 0.558 177.780 177.300 -0.130 0.000 1.153 291 P CA 1.001 64.091 63.100 -0.017 0.000 0.798 291 P CB 0.334 31.988 31.700 -0.077 0.000 0.796 295 K N 0.915 121.297 120.400 -0.031 0.000 2.365 295 K HA 0.061 4.373 4.320 -0.014 0.000 0.197 295 K C 0.105 176.703 176.600 -0.003 0.000 1.042 295 K CA 0.592 56.877 56.287 -0.002 0.000 0.987 295 K CB 0.186 32.679 32.500 -0.012 0.000 0.779 295 K HN 0.470 nan 8.250 nan 0.000 0.484 296 D N 1.500 121.873 120.400 -0.044 0.000 2.348 296 D HA -0.007 4.624 4.640 -0.014 0.000 0.253 296 D C 0.171 176.488 176.300 0.029 0.000 1.161 296 D CA 0.024 54.006 54.000 -0.030 0.000 0.876 296 D CB 1.138 41.883 40.800 -0.092 0.000 1.160 296 D HN -0.041 nan 8.370 nan 0.000 0.459 297 K N 2.871 123.290 120.400 0.032 0.000 2.504 297 K HA -0.004 4.307 4.320 -0.014 0.000 0.195 297 K C 1.465 178.098 176.600 0.055 0.000 1.036 297 K CA 0.622 56.938 56.287 0.047 0.000 0.984 297 K CB 0.025 32.543 32.500 0.029 0.000 0.788 297 K HN 0.261 nan 8.250 nan 0.000 0.488 298 R N -0.436 120.097 120.500 0.054 0.000 2.317 298 R HA 0.161 4.493 4.340 -0.014 0.000 0.208 298 R C 1.126 177.498 176.300 0.120 0.000 0.914 298 R CA -0.158 55.976 56.100 0.056 0.000 1.060 298 R CB -0.219 30.098 30.300 0.027 0.000 1.015 298 R HN 0.073 nan 8.270 nan 0.000 0.498 299 F N 2.571 122.479 119.950 -0.070 0.000 2.043 299 F HA -0.302 4.216 4.527 -0.015 0.000 0.297 299 F C 2.212 177.947 175.800 -0.108 0.000 1.118 299 F CA 2.152 60.087 58.000 -0.108 0.000 1.202 299 F CB -0.500 38.407 39.000 -0.157 0.000 0.965 299 F HN -0.015 nan 8.300 nan 0.000 0.482 300 E N 0.259 120.439 120.200 -0.033 0.000 2.051 300 E HA -0.240 4.102 4.350 -0.014 0.000 0.192 300 E C 2.269 178.823 176.600 -0.077 0.000 0.991 300 E CA 1.811 58.123 56.400 -0.147 0.000 0.799 300 E CB -0.522 29.114 29.700 -0.107 0.000 0.748 300 E HN 0.561 nan 8.360 nan 0.000 0.449 301 E N -0.222 119.965 120.200 -0.023 0.000 2.077 301 E HA -0.189 4.152 4.350 -0.014 0.000 0.193 301 E C 2.142 178.736 176.600 -0.010 0.000 0.989 301 E CA 1.427 57.817 56.400 -0.017 0.000 0.800 301 E CB -0.186 29.513 29.700 -0.002 0.000 0.746 301 E HN 0.382 nan 8.360 nan 0.000 0.452 302 I N 0.339 120.921 120.570 0.020 0.000 2.315 302 I HA -0.319 3.842 4.170 -0.014 0.000 0.248 302 I C 2.527 178.650 176.117 0.010 0.000 1.117 302 I CA 0.516 61.834 61.300 0.029 0.000 1.404 302 I CB -0.164 37.877 38.000 0.069 0.000 1.071 302 I HN 0.350 nan 8.210 nan 0.000 0.419 303 C N 0.307 119.596 119.300 -0.019 0.000 2.436 303 C HA -0.165 4.286 4.460 -0.014 0.000 0.277 303 C C 3.015 177.967 174.990 -0.063 0.000 1.241 303 C CA 1.665 60.643 59.018 -0.067 0.000 1.721 303 C CB -1.029 26.599 27.740 -0.187 0.000 2.043 303 C HN 0.488 nan 8.230 nan 0.000 0.472 304 T N 0.458 114.968 114.554 -0.073 0.000 2.737 304 T HA -0.155 4.187 4.350 -0.014 0.000 0.269 304 T C 1.055 175.729 174.700 -0.043 0.000 1.040 304 T CA 1.081 63.143 62.100 -0.064 0.000 1.142 304 T CB -0.157 68.671 68.868 -0.066 0.000 0.861 304 T HN 0.576 nan 8.240 nan 0.000 0.456 308 L N 0.445 121.640 121.223 -0.047 0.000 2.354 308 L HA 0.570 4.901 4.340 -0.014 0.000 0.269 308 L C 0.110 176.934 176.870 -0.078 0.000 1.005 308 L CA -0.915 53.893 54.840 -0.052 0.000 0.819 308 L CB 2.416 44.448 42.059 -0.045 0.000 1.311 308 L HN 0.005 nan 8.230 nan 0.000 0.423 309 Q N 2.799 122.556 119.800 -0.071 0.000 2.309 309 Q HA 0.567 4.898 4.340 -0.014 0.000 0.264 309 Q C -1.404 174.540 176.000 -0.093 0.000 1.008 309 Q CA -0.848 54.904 55.803 -0.085 0.000 0.853 309 Q CB 2.142 30.847 28.738 -0.055 0.000 1.314 309 Q HN 0.638 nan 8.270 nan 0.000 0.448 310 K N 2.734 123.052 120.400 -0.137 0.000 2.378 310 K HA 0.623 4.935 4.320 -0.014 0.000 0.252 310 K C -1.270 175.319 176.600 -0.018 0.000 0.931 310 K CA -0.989 55.225 56.287 -0.121 0.000 0.794 310 K CB 1.839 34.093 32.500 -0.409 0.000 1.181 310 K HN 0.689 nan 8.250 nan 0.000 0.425 311 R N 1.889 122.440 120.500 0.086 0.000 2.515 311 R HA 0.396 4.728 4.340 -0.014 0.000 0.291 311 R C -0.593 175.730 176.300 0.039 0.000 1.046 311 R CA -0.809 55.330 56.100 0.065 0.000 0.914 311 R CB 1.627 31.937 30.300 0.016 0.000 1.191 311 R HN 0.789 nan 8.270 nan 0.000 0.435 312 G N 1.767 110.527 108.800 -0.067 0.000 3.152 312 G HA2 0.201 4.153 3.960 -0.014 0.000 0.157 312 G HA3 0.201 4.153 3.960 -0.014 0.000 0.157 312 G C -0.424 174.301 174.900 -0.292 0.000 1.786 312 G CA -0.002 44.822 45.100 -0.460 0.000 1.055 312 G HN 0.541 nan 8.290 nan 0.000 0.528 323 G N -0.484 108.303 108.800 -0.022 0.000 2.153 323 G HA2 -0.135 3.816 3.960 -0.014 0.000 0.252 323 G HA3 -0.135 3.816 3.960 -0.014 0.000 0.252 323 G C 0.310 175.277 174.900 0.112 0.000 0.994 323 G CA 0.317 45.474 45.100 0.095 0.000 0.698 323 G HN 1.268 nan 8.290 nan 0.000 0.521 324 V N 0.656 120.517 119.914 -0.089 0.000 2.432 324 V HA 0.572 4.683 4.120 -0.014 0.000 0.271 324 V C 0.110 176.038 176.094 -0.276 0.000 1.046 324 V CA -0.331 61.918 62.300 -0.084 0.000 0.945 324 V CB 0.526 32.276 31.823 -0.123 0.000 0.992 324 V HN 0.264 nan 8.190 nan 0.000 0.471 325 Y N 2.042 122.338 120.300 -0.006 0.000 2.524 325 Y HA 0.401 4.943 4.550 -0.012 0.000 0.344 325 Y C 0.287 176.155 175.900 -0.053 0.000 1.012 325 Y CA -0.931 57.155 58.100 -0.024 0.000 1.068 325 Y CB 1.698 40.201 38.460 0.071 0.000 1.249 325 Y HN 0.561 nan 8.280 nan 0.000 0.468 326 D N 3.394 123.843 120.400 0.083 0.000 2.317 326 D HA 0.232 4.863 4.640 -0.014 0.000 0.234 326 D C -1.111 175.259 176.300 0.116 0.000 1.112 326 D CA -0.089 53.972 54.000 0.102 0.000 0.840 326 D CB 0.705 41.540 40.800 0.060 0.000 1.078 326 D HN 0.325 nan 8.370 nan 0.000 0.486 327 I N 3.561 124.198 120.570 0.113 0.000 2.355 327 I HA 0.175 4.336 4.170 -0.014 0.000 0.288 327 I C 0.525 176.664 176.117 0.037 0.000 0.999 327 I CA -0.592 60.743 61.300 0.058 0.000 1.163 327 I CB 0.831 38.871 38.000 0.067 0.000 1.316 327 I HN 0.330 nan 8.210 nan 0.000 0.454 328 S N 5.524 121.230 115.700 0.011 0.000 2.704 328 S HA 0.565 5.026 4.470 -0.014 0.000 0.296 328 S C -0.562 174.031 174.600 -0.013 0.000 1.138 328 S CA -1.019 57.182 58.200 0.002 0.000 0.875 328 S CB 2.188 65.393 63.200 0.008 0.000 1.151 328 S HN 0.615 nan 8.310 nan 0.000 0.500 329 N N 0.779 119.470 118.700 -0.015 0.000 2.497 329 N HA 0.139 4.870 4.740 -0.014 0.000 0.271 329 N C 0.593 176.097 175.510 -0.011 0.000 1.142 329 N CA -0.514 52.526 53.050 -0.017 0.000 0.965 329 N CB 0.943 39.419 38.487 -0.017 0.000 1.077 329 N HN 0.678 nan 8.380 nan 0.000 0.462 330 L N 0.409 121.620 121.223 -0.020 0.000 2.044 330 L HA -0.057 4.275 4.340 -0.014 0.000 0.205 330 L C 0.336 177.206 176.870 -0.000 0.000 1.075 330 L CA 1.046 55.871 54.840 -0.025 0.000 0.747 330 L CB -0.258 41.772 42.059 -0.049 0.000 0.903 330 L HN 0.528 nan 8.230 nan 0.000 0.435 331 D N -0.482 119.924 120.400 0.009 0.000 2.345 331 D HA 0.128 4.760 4.640 -0.014 0.000 0.247 331 D C 0.722 177.051 176.300 0.048 0.000 1.108 331 D CA 0.015 54.037 54.000 0.037 0.000 0.894 331 D CB 1.509 42.325 40.800 0.027 0.000 1.203 331 D HN 0.075 nan 8.370 nan 0.000 0.430 332 R N 0.681 121.217 120.500 0.061 0.000 2.756 332 R HA 0.244 4.576 4.340 -0.014 0.000 0.170 332 R C 0.295 176.539 176.300 -0.093 0.000 0.800 332 R CA -0.183 55.923 56.100 0.010 0.000 1.052 332 R CB 0.320 30.650 30.300 0.050 0.000 1.437 332 R HN 0.329 nan 8.270 nan 0.000 0.607 333 L N 1.057 122.118 121.223 -0.270 0.000 2.309 333 L HA 0.378 4.709 4.340 -0.014 0.000 0.282 333 L C 0.563 177.243 176.870 -0.317 0.000 1.036 333 L CA 0.596 55.124 54.840 -0.519 0.000 0.806 333 L CB 1.563 42.884 42.059 -1.230 0.000 1.220 333 L HN 0.715 nan 8.230 nan 0.000 0.429 334 G N 2.344 111.096 108.800 -0.079 0.000 2.213 334 G HA2 -0.248 3.703 3.960 -0.014 0.000 0.236 334 G HA3 -0.248 3.703 3.960 -0.014 0.000 0.236 334 G C -0.011 174.910 174.900 0.035 0.000 0.991 334 G CA 0.215 45.355 45.100 0.066 0.000 0.629 334 G HN 0.907 nan 8.290 nan 0.000 0.517 335 S N -0.476 115.233 115.700 0.015 0.000 2.564 335 S HA 0.827 5.288 4.470 -0.014 0.000 0.274 335 S C -0.031 174.576 174.600 0.012 0.000 1.124 335 S CA 0.611 58.803 58.200 -0.013 0.000 0.869 335 S CB 2.003 65.214 63.200 0.018 0.000 1.105 335 S HN 1.775 nan 8.310 nan 0.000 0.472 336 S N 1.208 116.896 115.700 -0.019 0.000 2.634 336 S HA 0.374 4.835 4.470 -0.014 0.000 0.261 336 S C 0.748 175.403 174.600 0.092 0.000 1.271 336 S CA -0.280 57.947 58.200 0.046 0.000 0.985 336 S CB 0.124 63.336 63.200 0.021 0.000 0.968 336 S HN 0.791 nan 8.310 nan 0.000 0.568 337 E N 0.219 120.516 120.200 0.162 0.000 2.077 337 E HA -0.064 4.278 4.350 -0.014 0.000 0.193 337 E C 1.967 178.564 176.600 -0.005 0.000 0.989 337 E CA 1.070 57.578 56.400 0.180 0.000 0.800 337 E CB -0.607 29.337 29.700 0.407 0.000 0.746 337 E HN 0.439 nan 8.360 nan 0.000 0.452 338 V N 1.001 120.895 119.914 -0.033 0.000 2.343 338 V HA -0.282 3.830 4.120 -0.014 0.000 0.247 338 V C 1.950 177.951 176.094 -0.155 0.000 1.051 338 V CA 1.948 64.132 62.300 -0.194 0.000 1.036 338 V CB -0.318 31.456 31.823 -0.082 0.000 0.654 338 V HN 0.272 nan 8.190 nan 0.000 0.451 339 E N -0.757 119.400 120.200 -0.072 0.000 2.072 339 E HA -0.264 4.077 4.350 -0.014 0.000 0.191 339 E C 2.310 178.873 176.600 -0.061 0.000 0.985 339 E CA 1.349 57.716 56.400 -0.056 0.000 0.801 339 E CB -0.083 29.602 29.700 -0.025 0.000 0.750 339 E HN 0.664 nan 8.360 nan 0.000 0.452 340 Q N -0.003 119.766 119.800 -0.052 0.000 2.016 340 Q HA -0.119 4.212 4.340 -0.014 0.000 0.200 340 Q C 2.353 178.303 176.000 -0.084 0.000 0.978 340 Q CA 1.344 57.119 55.803 -0.046 0.000 0.833 340 Q CB 0.044 28.774 28.738 -0.014 0.000 0.895 340 Q HN 0.120 nan 8.270 nan 0.000 0.427 341 V N 1.706 121.530 119.914 -0.149 0.000 2.287 341 V HA -0.282 3.829 4.120 -0.014 0.000 0.248 341 V C 1.723 177.721 176.094 -0.160 0.000 1.053 341 V CA 1.866 64.048 62.300 -0.196 0.000 1.027 341 V CB -0.645 30.929 31.823 -0.415 0.000 0.646 341 V HN 0.391 nan 8.190 nan 0.000 0.447 342 N N -0.646 117.953 118.700 -0.168 0.000 2.289 342 N HA -0.167 4.564 4.740 -0.014 0.000 0.184 342 N C 1.796 177.261 175.510 -0.074 0.000 1.016 342 N CA 1.583 54.563 53.050 -0.116 0.000 0.872 342 N CB -0.797 37.625 38.487 -0.107 0.000 0.973 342 N HN 0.599 nan 8.380 nan 0.000 0.433 343 C N -0.149 119.112 119.300 -0.066 0.000 2.435 343 C HA 0.056 4.508 4.460 -0.014 0.000 0.279 343 C C 2.523 177.490 174.990 -0.038 0.000 1.321 343 C CA 0.408 59.399 59.018 -0.044 0.000 1.752 343 C CB -0.873 26.845 27.740 -0.037 0.000 1.959 343 C HN 0.189 nan 8.230 nan 0.000 0.500 344 V N 0.759 120.647 119.914 -0.044 0.000 2.535 344 V HA -0.064 4.047 4.120 -0.014 0.000 0.246 344 V C 2.201 178.280 176.094 -0.025 0.000 1.045 344 V CA 1.910 64.191 62.300 -0.031 0.000 1.058 344 V CB -0.479 31.323 31.823 -0.034 0.000 0.689 344 V HN 0.516 nan 8.190 nan 0.000 0.461 345 I N 0.039 120.586 120.570 -0.038 0.000 2.202 345 I HA -0.237 3.924 4.170 -0.014 0.000 0.242 345 I C 2.572 178.676 176.117 -0.022 0.000 1.091 345 I CA 1.722 63.005 61.300 -0.029 0.000 1.368 345 I CB -0.407 37.567 38.000 -0.042 0.000 1.058 345 I HN 0.206 nan 8.210 nan 0.000 0.410 346 K N 1.017 121.400 120.400 -0.028 0.000 2.057 346 K HA -0.148 4.163 4.320 -0.014 0.000 0.207 346 K C 2.085 178.674 176.600 -0.019 0.000 1.049 346 K CA 1.659 57.932 56.287 -0.024 0.000 0.931 346 K CB -0.298 32.185 32.500 -0.027 0.000 0.714 346 K HN 0.412 nan 8.250 nan 0.000 0.440 347 G N 0.175 108.965 108.800 -0.016 0.000 2.408 347 G HA2 -0.126 3.825 3.960 -0.014 0.000 0.215 347 G HA3 -0.126 3.825 3.960 -0.014 0.000 0.215 347 G C 1.418 176.318 174.900 -0.000 0.000 1.156 347 G CA 0.363 45.457 45.100 -0.009 0.000 0.793 347 G HN 0.175 nan 8.290 nan 0.000 0.535 348 V N 0.468 120.384 119.914 0.004 0.000 2.759 348 V HA -0.090 4.021 4.120 -0.014 0.000 0.256 348 V C 2.689 178.781 176.094 -0.003 0.000 1.080 348 V CA 1.716 64.026 62.300 0.016 0.000 1.101 348 V CB -0.239 31.601 31.823 0.028 0.000 0.698 348 V HN 0.318 nan 8.190 nan 0.000 0.477 349 K N -0.328 120.065 120.400 -0.013 0.000 2.057 349 K HA -0.096 4.216 4.320 -0.014 0.000 0.206 349 K C 2.063 178.637 176.600 -0.044 0.000 1.050 349 K CA 1.227 57.498 56.287 -0.026 0.000 0.935 349 K CB -0.197 32.291 32.500 -0.021 0.000 0.715 349 K HN 0.337 nan 8.250 nan 0.000 0.439 350 V N 1.810 121.703 119.914 -0.034 0.000 2.358 350 V HA -0.226 3.886 4.120 -0.014 0.000 0.246 350 V C 2.175 178.236 176.094 -0.056 0.000 1.047 350 V CA 1.483 63.758 62.300 -0.041 0.000 1.035 350 V CB -0.400 31.407 31.823 -0.027 0.000 0.658 350 V HN 0.277 nan 8.190 nan 0.000 0.452 351 L N -0.665 120.536 121.223 -0.037 0.000 2.079 351 L HA -0.198 4.134 4.340 -0.014 0.000 0.210 351 L C 2.343 179.144 176.870 -0.115 0.000 1.081 351 L CA 1.680 56.494 54.840 -0.043 0.000 0.752 351 L CB -0.479 41.597 42.059 0.027 0.000 0.896 351 L HN 0.274 nan 8.230 nan 0.000 0.433 352 I N -0.930 119.558 120.570 -0.137 0.000 2.286 352 I HA -0.161 4.000 4.170 -0.014 0.000 0.245 352 I C 1.484 177.410 176.117 -0.318 0.000 1.104 352 I CA 0.539 61.667 61.300 -0.286 0.000 1.397 352 I CB -0.055 37.810 38.000 -0.225 0.000 1.072 352 I HN 0.257 nan 8.210 nan 0.000 0.417 356 K N 0.977 121.233 120.400 -0.239 0.000 2.217 356 K HA 0.015 4.327 4.320 -0.014 0.000 0.202 356 K C 1.504 178.027 176.600 -0.127 0.000 1.051 356 K CA 0.959 57.151 56.287 -0.158 0.000 0.952 356 K CB 0.172 32.578 32.500 -0.157 0.000 0.736 356 K HN -0.037 nan 8.250 nan 0.000 0.453 357 K N 1.116 121.432 120.400 -0.141 0.000 1.980 357 K HA -0.050 4.261 4.320 -0.014 0.000 0.208 357 K C 2.103 178.601 176.600 -0.169 0.000 1.043 357 K CA 1.120 57.331 56.287 -0.126 0.000 0.938 357 K CB -0.669 31.766 32.500 -0.108 0.000 0.724 357 K HN 0.112 nan 8.250 nan 0.000 0.438 358 L N 1.498 122.594 121.223 -0.211 0.000 2.137 358 L HA -0.221 4.110 4.340 -0.014 0.000 0.213 358 L C 2.359 178.879 176.870 -0.582 0.000 1.085 358 L CA 1.333 55.986 54.840 -0.311 0.000 0.760 358 L CB -0.474 41.434 42.059 -0.251 0.000 0.893 358 L HN 0.308 nan 8.230 nan 0.000 0.434 359 E N 0.149 120.019 120.200 -0.550 0.000 2.153 359 E HA -0.199 4.143 4.350 -0.014 0.000 0.194 359 E C 1.851 178.319 176.600 -0.220 0.000 0.988 359 E CA 1.002 57.126 56.400 -0.460 0.000 0.811 359 E CB 0.086 29.701 29.700 -0.141 0.000 0.746 359 E HN 0.469 nan 8.360 nan 0.000 0.466 360 K N -0.628 119.675 120.400 -0.161 0.000 2.404 360 K HA 0.086 4.398 4.320 -0.014 0.000 0.194 360 K C 0.697 177.246 176.600 -0.087 0.000 1.023 360 K CA 0.455 56.687 56.287 -0.092 0.000 1.094 360 K CB 0.835 33.295 32.500 -0.066 0.000 0.841 360 K HN 0.173 nan 8.250 nan 0.000 0.523 361 G N 2.632 111.359 108.800 -0.122 0.000 2.272 361 G HA2 -0.265 3.686 3.960 -0.014 0.000 0.280 361 G HA3 -0.265 3.686 3.960 -0.014 0.000 0.280 361 G C -0.486 174.374 174.900 -0.067 0.000 1.067 361 G CA 0.221 45.270 45.100 -0.084 0.000 0.902 361 G HN 0.381 nan 8.290 nan 0.000 0.500 362 E N -0.537 119.615 120.200 -0.080 0.000 2.264 362 E HA 0.622 4.963 4.350 -0.014 0.000 0.260 362 E C 0.212 176.775 176.600 -0.062 0.000 0.961 362 E CA -0.515 55.848 56.400 -0.062 0.000 0.834 362 E CB 1.425 31.089 29.700 -0.060 0.000 1.230 362 E HN 0.189 nan 8.360 nan 0.000 0.412 363 S N 0.544 116.214 115.700 -0.049 0.000 2.580 363 S HA 0.214 4.676 4.470 -0.014 0.000 0.274 363 S C 0.522 175.091 174.600 -0.051 0.000 1.329 363 S CA -0.374 57.799 58.200 -0.045 0.000 1.036 363 S CB 0.199 63.378 63.200 -0.034 0.000 0.919 363 S HN 0.563 nan 8.310 nan 0.000 0.515 364 I N 0.352 120.892 120.570 -0.050 0.000 4.225 364 I HA 0.432 4.593 4.170 -0.014 0.000 0.327 364 I C 0.361 176.454 176.117 -0.040 0.000 1.422 364 I CA -0.267 61.001 61.300 -0.053 0.000 1.150 364 I CB 0.300 38.259 38.000 -0.068 0.000 1.192 364 I HN 0.363 nan 8.210 nan 0.000 0.440 365 D N 2.325 122.705 120.400 -0.033 0.000 2.123 365 D HA -0.189 4.442 4.640 -0.014 0.000 0.196 365 D C 1.315 177.601 176.300 -0.023 0.000 0.992 365 D CA 1.587 55.572 54.000 -0.025 0.000 0.833 365 D CB -0.095 40.693 40.800 -0.021 0.000 0.954 365 D HN 0.457 nan 8.370 nan 0.000 0.455 366 D N -0.301 120.085 120.400 -0.025 0.000 2.363 366 D HA 0.012 4.643 4.640 -0.014 0.000 0.220 366 D C 2.007 178.292 176.300 -0.024 0.000 0.994 366 D CA 0.072 54.059 54.000 -0.022 0.000 0.890 366 D CB 0.225 41.012 40.800 -0.022 0.000 0.906 366 D HN 0.266 nan 8.370 nan 0.000 0.530 367 L N 0.341 121.547 121.223 -0.029 0.000 2.375 367 L HA 0.047 4.378 4.340 -0.014 0.000 0.215 367 L C 0.486 177.341 176.870 -0.025 0.000 1.108 367 L CA 0.100 54.922 54.840 -0.031 0.000 0.830 367 L CB 0.377 42.411 42.059 -0.042 0.000 0.959 367 L HN -0.209 nan 8.230 nan 0.000 0.457 368 V N 2.973 122.873 119.914 -0.022 0.000 2.493 368 V HA 0.025 4.136 4.120 -0.014 0.000 0.292 368 V C -1.639 174.447 176.094 -0.013 0.000 1.016 368 V CA -1.225 61.066 62.300 -0.016 0.000 1.097 368 V CB -0.244 31.571 31.823 -0.013 0.000 0.947 368 V HN 0.167 nan 8.190 nan 0.000 0.479 369 P HA 0.127 nan 4.420 nan 0.000 0.261 369 P C -0.403 176.891 177.300 -0.009 0.000 1.183 369 P CA 0.301 63.394 63.100 -0.010 0.000 0.761 369 P CB 0.833 32.528 31.700 -0.009 0.000 0.785 370 K N 0.000 120.395 120.400 -0.009 0.000 2.780 370 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 370 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 370 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543