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 6cts_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSTNLKDVL AALIPKEQAR IKTFRQQHGG TALGQITVDM SYGGMRGMKG DATA SEQUENCE LVYETSVLDP DEGIRFRGFS IPECQKLLPK GGXGGEPLPE GLFWLLVTGQ DATA SEQUENCE IPTGAQVSWL SKEWAKRAAL PSHVVTMLDN FPTNLHPMSQ LSAAITALNS DATA SEQUENCE ESNFARAYAE GILRTKYWEM VYESAMDLIA KLPCVAAKIY RNLYRAGSSI DATA SEQUENCE GAIDSKLDWS HNFTNMLGYT DAQFTELMRL YLTIHSDHEG GNVSAHTSHL DATA SEQUENCE VGSALSDPYL SFAAAMNGLA GPLHGLANQE VLGWLAQLQK AXXXAGADAS DATA SEQUENCE LRDYIWNTLN SGRVVPGYGH AVLRKTDPRY TCQREFALKH LPGDPMFKLV DATA SEQUENCE AQLYKIVPNV LLEQGAAANP WPNVDAHSGV LLQYYGMTEM NYYTVLFGVS DATA SEQUENCE RALGVLAQLI WSRALGFPLE RPKSMSTDGL IAL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.054 113.645 115.700 -0.003 0.000 3.849 2 S HA 0.034 4.481 4.470 -0.037 0.000 0.654 2 S C 0.590 175.183 174.600 -0.012 0.000 1.808 2 S CA 0.855 59.053 58.200 -0.003 0.000 1.951 2 S CB -1.224 61.975 63.200 -0.001 0.000 0.330 2 S HN 2.420 nan 8.310 nan 0.000 1.627 3 S N -0.931 114.761 115.700 -0.015 0.000 2.816 3 S HA 0.742 5.190 4.470 -0.037 0.000 0.253 3 S C -0.360 174.190 174.600 -0.083 0.000 1.055 3 S CA 0.272 58.453 58.200 -0.031 0.000 1.032 3 S CB 1.126 64.325 63.200 -0.001 0.000 1.270 3 S HN 0.912 nan 8.310 nan 0.000 0.587 4 T N 2.385 116.850 114.554 -0.148 0.000 2.832 4 T HA 0.421 4.749 4.350 -0.037 0.000 0.296 4 T C -0.584 173.735 174.700 -0.635 0.000 0.968 4 T CA -0.105 61.787 62.100 -0.347 0.000 1.107 4 T CB -0.091 68.488 68.868 -0.482 0.000 0.916 4 T HN 0.552 nan 8.240 nan 0.000 0.517 5 N N 2.406 120.761 118.700 -0.576 0.000 2.699 5 N HA 0.185 4.903 4.740 -0.037 0.000 0.271 5 N C 0.561 175.805 175.510 -0.443 0.000 1.216 5 N CA -0.393 52.312 53.050 -0.576 0.000 0.844 5 N CB 0.758 39.145 38.487 -0.167 0.000 1.462 5 N HN 0.346 nan 8.380 nan 0.000 0.555 6 L N 4.115 124.977 121.223 -0.601 0.000 2.043 6 L HA -0.077 4.241 4.340 -0.037 0.000 0.212 6 L C 2.148 178.839 176.870 -0.298 0.000 1.075 6 L CA 1.963 56.568 54.840 -0.393 0.000 0.752 6 L CB -0.346 41.666 42.059 -0.079 0.000 0.891 6 L HN 0.597 nan 8.230 nan 0.000 0.432 7 K N -0.939 119.295 120.400 -0.276 0.000 2.097 7 K HA -0.188 4.109 4.320 -0.037 0.000 0.206 7 K C 1.729 178.225 176.600 -0.174 0.000 1.049 7 K CA 1.602 57.633 56.287 -0.426 0.000 0.933 7 K CB -0.092 32.131 32.500 -0.461 0.000 0.717 7 K HN 0.422 nan 8.250 nan 0.000 0.442 8 D N 0.050 120.369 120.400 -0.135 0.000 2.144 8 D HA -0.123 4.495 4.640 -0.037 0.000 0.200 8 D C 1.905 178.140 176.300 -0.109 0.000 0.978 8 D CA 0.861 54.811 54.000 -0.084 0.000 0.833 8 D CB 0.028 40.788 40.800 -0.067 0.000 0.961 8 D HN 0.021 nan 8.370 nan 0.000 0.470 9 V N 1.288 121.112 119.914 -0.151 0.000 2.343 9 V HA -0.204 3.894 4.120 -0.037 0.000 0.247 9 V C 2.691 178.666 176.094 -0.199 0.000 1.051 9 V CA 1.029 63.245 62.300 -0.142 0.000 1.036 9 V CB -0.385 31.351 31.823 -0.146 0.000 0.654 9 V HN 0.192 nan 8.190 nan 0.000 0.451 10 L N -0.002 121.036 121.223 -0.308 0.000 2.079 10 L HA -0.190 4.128 4.340 -0.037 0.000 0.210 10 L C 2.655 179.207 176.870 -0.531 0.000 1.081 10 L CA 1.540 56.084 54.840 -0.494 0.000 0.752 10 L CB -0.654 40.962 42.059 -0.738 0.000 0.896 10 L HN 0.386 nan 8.230 nan 0.000 0.433 11 A N -0.400 122.226 122.820 -0.323 0.000 2.019 11 A HA -0.156 4.142 4.320 -0.037 0.000 0.219 11 A C 2.421 179.925 177.584 -0.133 0.000 1.164 11 A CA 1.716 53.659 52.037 -0.156 0.000 0.644 11 A CB -0.491 18.526 19.000 0.029 0.000 0.805 11 A HN 0.449 nan 8.150 nan 0.000 0.449 12 A N -0.753 121.992 122.820 -0.126 0.000 1.903 12 A HA 0.194 4.491 4.320 -0.037 0.000 0.213 12 A C 2.111 179.648 177.584 -0.077 0.000 1.185 12 A CA 1.075 53.066 52.037 -0.077 0.000 0.628 12 A CB -0.490 18.480 19.000 -0.051 0.000 0.830 12 A HN 0.409 nan 8.150 nan 0.000 0.446 13 L N -0.270 120.894 121.223 -0.099 0.000 1.970 13 L HA -0.206 4.112 4.340 -0.037 0.000 0.212 13 L C 2.457 179.321 176.870 -0.009 0.000 1.071 13 L CA 1.676 56.502 54.840 -0.023 0.000 0.751 13 L CB -0.432 41.652 42.059 0.041 0.000 0.889 13 L HN 0.410 nan 8.230 nan 0.000 0.432 14 I N -0.401 120.041 120.570 -0.213 0.000 2.087 14 I HA -0.303 3.845 4.170 -0.037 0.000 0.240 14 I C -0.561 175.515 176.117 -0.069 0.000 1.054 14 I CA 1.882 63.042 61.300 -0.232 0.000 1.311 14 I CB -1.561 36.056 38.000 -0.639 0.000 1.024 14 I HN 0.280 nan 8.210 nan 0.000 0.402 15 P HA -0.158 nan 4.420 nan 0.000 0.218 15 P C 1.286 178.589 177.300 0.005 0.000 1.149 15 P CA 1.604 64.691 63.100 -0.021 0.000 0.817 15 P CB -0.085 31.604 31.700 -0.018 0.000 0.785 16 K N -0.274 120.129 120.400 0.005 0.000 2.025 16 K HA -0.157 4.141 4.320 -0.037 0.000 0.207 16 K C 2.209 178.824 176.600 0.024 0.000 1.049 16 K CA 1.220 57.514 56.287 0.012 0.000 0.933 16 K CB -0.356 32.147 32.500 0.005 0.000 0.714 16 K HN -0.006 nan 8.250 nan 0.000 0.438 17 E N 1.484 121.710 120.200 0.044 0.000 2.110 17 E HA -0.177 4.150 4.350 -0.037 0.000 0.193 17 E C 1.934 178.574 176.600 0.068 0.000 0.988 17 E CA 1.420 57.847 56.400 0.046 0.000 0.804 17 E CB 0.035 29.786 29.700 0.086 0.000 0.745 17 E HN 0.222 nan 8.360 nan 0.000 0.458 18 Q N -0.698 119.147 119.800 0.075 0.000 2.050 18 Q HA -0.140 4.177 4.340 -0.037 0.000 0.202 18 Q C 2.119 178.162 176.000 0.073 0.000 0.980 18 Q CA 1.592 57.441 55.803 0.077 0.000 0.840 18 Q CB -0.224 28.545 28.738 0.050 0.000 0.898 18 Q HN 0.369 nan 8.270 nan 0.000 0.424 19 A N 1.111 123.963 122.820 0.053 0.000 1.898 19 A HA -0.222 4.076 4.320 -0.037 0.000 0.216 19 A C 1.989 179.609 177.584 0.061 0.000 1.181 19 A CA 1.589 53.655 52.037 0.049 0.000 0.620 19 A CB -0.527 18.493 19.000 0.033 0.000 0.819 19 A HN 0.301 nan 8.150 nan 0.000 0.442 20 R N 0.013 120.546 120.500 0.055 0.000 2.073 20 R HA -0.073 4.245 4.340 -0.037 0.000 0.234 20 R C 1.855 178.220 176.300 0.107 0.000 1.134 20 R CA 1.935 58.068 56.100 0.055 0.000 0.952 20 R CB -0.453 29.854 30.300 0.012 0.000 0.850 20 R HN 0.515 nan 8.270 nan 0.000 0.433 21 I N 1.834 122.479 120.570 0.125 0.000 2.252 21 I HA -0.267 3.881 4.170 -0.037 0.000 0.245 21 I C 2.428 178.658 176.117 0.189 0.000 1.102 21 I CA 1.613 63.033 61.300 0.200 0.000 1.385 21 I CB -0.495 37.631 38.000 0.210 0.000 1.064 21 I HN 0.315 nan 8.210 nan 0.000 0.414 22 K N 1.413 121.891 120.400 0.129 0.000 1.991 22 K HA -0.186 4.112 4.320 -0.037 0.000 0.212 22 K C 1.912 178.568 176.600 0.094 0.000 1.049 22 K CA 2.308 58.654 56.287 0.097 0.000 0.932 22 K CB -1.097 31.446 32.500 0.071 0.000 0.717 22 K HN 0.175 nan 8.250 nan 0.000 0.441 23 T N 0.841 115.458 114.554 0.105 0.000 2.720 23 T HA -0.195 4.133 4.350 -0.037 0.000 0.268 23 T C 1.524 176.325 174.700 0.168 0.000 1.037 23 T CA 1.516 63.681 62.100 0.107 0.000 1.144 23 T CB -0.598 68.329 68.868 0.097 0.000 0.864 23 T HN 0.414 nan 8.240 nan 0.000 0.444 24 F N 2.040 122.021 119.950 0.052 0.000 2.126 24 F HA -0.173 4.331 4.527 -0.039 0.000 0.299 24 F C 2.635 178.492 175.800 0.096 0.000 1.096 24 F CA 1.170 59.215 58.000 0.074 0.000 1.255 24 F CB -0.021 39.005 39.000 0.042 0.000 0.997 24 F HN -0.061 nan 8.300 nan 0.000 0.479 25 R N -0.013 120.427 120.500 -0.100 0.000 2.075 25 R HA -0.183 4.135 4.340 -0.037 0.000 0.232 25 R C 2.325 178.545 176.300 -0.134 0.000 1.126 25 R CA 1.576 57.539 56.100 -0.228 0.000 0.963 25 R CB -0.589 29.652 30.300 -0.099 0.000 0.858 25 R HN 0.418 nan 8.270 nan 0.000 0.435 26 Q N 0.396 120.168 119.800 -0.046 0.000 2.197 26 Q HA -0.238 4.079 4.340 -0.037 0.000 0.207 26 Q C 2.009 177.969 176.000 -0.066 0.000 0.984 26 Q CA 1.642 57.423 55.803 -0.036 0.000 0.869 26 Q CB 0.157 28.894 28.738 -0.001 0.000 0.906 26 Q HN 0.349 nan 8.270 nan 0.000 0.426 27 Q N -1.812 117.948 119.800 -0.065 0.000 2.259 27 Q HA -0.060 4.257 4.340 -0.037 0.000 0.201 27 Q C 1.003 176.811 176.000 -0.321 0.000 0.938 27 Q CA 0.584 56.307 55.803 -0.133 0.000 0.872 27 Q CB 0.549 29.295 28.738 0.012 0.000 0.971 27 Q HN 0.512 nan 8.270 nan 0.000 0.494 28 H N -2.137 116.799 119.070 -0.223 0.000 3.058 28 H HA 0.181 4.714 4.556 -0.037 0.000 0.266 28 H C 1.524 176.659 175.328 -0.322 0.000 1.135 28 H CA 0.580 56.458 56.048 -0.283 0.000 1.174 28 H CB 0.890 30.459 29.762 -0.322 0.000 1.581 28 H HN 0.345 nan 8.280 nan 0.000 0.553 29 G N 0.703 109.366 108.800 -0.229 0.000 2.550 29 G HA2 -0.290 3.648 3.960 -0.037 0.000 0.222 29 G HA3 -0.290 3.648 3.960 -0.037 0.000 0.222 29 G C 1.718 176.553 174.900 -0.110 0.000 1.113 29 G CA 1.118 46.111 45.100 -0.180 0.000 0.748 29 G HN 0.442 nan 8.290 nan 0.000 0.585 30 G N -0.923 107.823 108.800 -0.090 0.000 3.042 30 G HA2 0.240 4.177 3.960 -0.037 0.000 0.212 30 G HA3 0.240 4.177 3.960 -0.037 0.000 0.212 30 G C 0.616 175.496 174.900 -0.033 0.000 1.166 30 G CA 0.344 45.409 45.100 -0.059 0.000 0.767 30 G HN 0.314 nan 8.290 nan 0.000 0.546 31 T N 2.058 116.602 114.554 -0.016 0.000 2.817 31 T HA 0.460 4.787 4.350 -0.037 0.000 0.295 31 T C 0.591 175.300 174.700 0.015 0.000 0.958 31 T CA 0.014 62.135 62.100 0.036 0.000 1.157 31 T CB 1.216 70.166 68.868 0.137 0.000 0.898 31 T HN 0.311 nan 8.240 nan 0.000 0.536 32 A N 3.444 126.273 122.820 0.016 0.000 2.409 32 A HA 0.464 4.761 4.320 -0.037 0.000 0.262 32 A C 0.892 178.484 177.584 0.014 0.000 1.113 32 A CA -0.450 51.591 52.037 0.007 0.000 0.790 32 A CB 0.161 19.163 19.000 0.004 0.000 1.046 32 A HN 0.790 nan 8.150 nan 0.000 0.496 33 L N 1.960 123.187 121.223 0.006 0.000 2.609 33 L HA 0.469 4.787 4.340 -0.037 0.000 0.230 33 L C 0.944 177.813 176.870 -0.001 0.000 1.087 33 L CA 1.454 56.297 54.840 0.006 0.000 0.874 33 L CB 0.201 42.262 42.059 0.003 0.000 1.114 33 L HN 0.986 nan 8.230 nan 0.000 0.488 34 G N -1.576 107.222 108.800 -0.003 0.000 2.441 34 G HA2 0.420 4.357 3.960 -0.037 0.000 0.294 34 G HA3 0.420 4.357 3.960 -0.037 0.000 0.294 34 G C -1.694 173.203 174.900 -0.005 0.000 1.393 34 G CA -0.654 44.443 45.100 -0.005 0.000 0.796 34 G HN -0.059 nan 8.290 nan 0.000 0.494 35 Q N -1.017 118.781 119.800 -0.004 0.000 2.416 35 Q HA 0.710 5.028 4.340 -0.037 0.000 0.279 35 Q C -0.704 175.294 176.000 -0.004 0.000 1.101 35 Q CA -0.824 54.978 55.803 -0.003 0.000 0.830 35 Q CB 2.999 31.738 28.738 0.000 0.000 1.402 35 Q HN 0.458 nan 8.270 nan 0.000 0.445 36 I N 1.546 122.113 120.570 -0.004 0.000 2.406 36 I HA 0.352 4.500 4.170 -0.037 0.000 0.290 36 I C -0.112 176.006 176.117 0.003 0.000 0.999 36 I CA -0.572 60.725 61.300 -0.004 0.000 1.124 36 I CB 1.776 39.770 38.000 -0.011 0.000 1.289 36 I HN 0.698 nan 8.210 nan 0.000 0.441 37 T N 1.787 116.347 114.554 0.010 0.000 2.948 37 T HA 0.383 4.711 4.350 -0.037 0.000 0.285 37 T C 1.055 175.777 174.700 0.037 0.000 1.019 37 T CA -0.737 61.377 62.100 0.024 0.000 1.013 37 T CB 2.189 71.074 68.868 0.028 0.000 1.117 37 T HN 0.196 nan 8.240 nan 0.000 0.533 38 V N 0.863 120.817 119.914 0.066 0.000 2.295 38 V HA -0.138 3.960 4.120 -0.037 0.000 0.246 38 V C 2.427 178.646 176.094 0.209 0.000 1.049 38 V CA 2.045 64.423 62.300 0.130 0.000 1.024 38 V CB -0.787 31.135 31.823 0.165 0.000 0.648 38 V HN 0.890 nan 8.190 nan 0.000 0.447 39 D N -0.713 119.778 120.400 0.153 0.000 2.218 39 D HA -0.143 4.475 4.640 -0.037 0.000 0.204 39 D C 2.134 178.504 176.300 0.116 0.000 0.976 39 D CA 1.185 55.275 54.000 0.149 0.000 0.853 39 D CB -0.150 40.697 40.800 0.078 0.000 0.939 39 D HN 0.364 nan 8.370 nan 0.000 0.481 40 M N -0.246 119.394 119.600 0.067 0.000 2.132 40 M HA -0.117 4.340 4.480 -0.037 0.000 0.263 40 M C 2.206 178.512 176.300 0.010 0.000 1.065 40 M CA 0.886 56.205 55.300 0.031 0.000 1.122 40 M CB 0.084 32.690 32.600 0.011 0.000 1.365 40 M HN -0.112 nan 8.290 nan 0.000 0.411 41 S N -0.458 115.227 115.700 -0.025 0.000 2.368 41 S HA -0.146 4.302 4.470 -0.037 0.000 0.225 41 S C 1.565 176.058 174.600 -0.179 0.000 1.030 41 S CA 1.265 59.385 58.200 -0.133 0.000 0.999 41 S CB -0.415 62.658 63.200 -0.213 0.000 0.844 41 S HN 0.424 nan 8.310 nan 0.000 0.459 42 Y N 1.123 121.422 120.300 -0.002 0.000 2.516 42 Y HA 0.206 4.735 4.550 -0.036 0.000 0.291 42 Y C 2.224 178.122 175.900 -0.004 0.000 1.131 42 Y CA 0.285 58.384 58.100 -0.002 0.000 1.281 42 Y CB -0.317 38.142 38.460 -0.001 0.000 1.013 42 Y HN 0.318 nan 8.280 nan 0.000 0.554 43 G N -0.930 107.947 108.800 0.129 0.000 3.448 43 G HA2 0.346 4.284 3.960 -0.037 0.000 0.261 43 G HA3 0.346 4.284 3.960 -0.037 0.000 0.261 43 G C 1.087 176.006 174.900 0.031 0.000 1.173 43 G CA 0.058 45.202 45.100 0.074 0.000 0.835 43 G HN 0.437 nan 8.290 nan 0.000 0.534 44 G N 0.576 109.387 108.800 0.018 0.000 2.295 44 G HA2 -0.291 3.646 3.960 -0.037 0.000 0.287 44 G HA3 -0.291 3.646 3.960 -0.037 0.000 0.287 44 G C 0.888 175.784 174.900 -0.006 0.000 1.055 44 G CA 0.392 45.492 45.100 0.001 0.000 0.922 44 G HN 0.939 nan 8.290 nan 0.000 0.503 45 M N -3.198 116.397 119.600 -0.008 0.000 2.872 45 M HA -0.200 4.258 4.480 -0.037 0.000 0.183 45 M C 1.062 177.351 176.300 -0.019 0.000 0.631 45 M CA 1.493 56.784 55.300 -0.015 0.000 0.672 45 M CB -0.730 31.860 32.600 -0.017 0.000 2.432 45 M HN 0.420 nan 8.290 nan 0.000 0.376 46 R N 1.382 121.876 120.500 -0.009 0.000 2.488 46 R HA 0.282 4.599 4.340 -0.037 0.000 0.317 46 R C 1.275 177.571 176.300 -0.007 0.000 0.941 46 R CA 1.840 57.936 56.100 -0.008 0.000 1.076 46 R CB -0.288 30.014 30.300 0.003 0.000 0.917 46 R HN 0.538 nan 8.270 nan 0.000 0.407 47 G N 2.878 111.669 108.800 -0.014 0.000 2.195 47 G HA2 -0.303 3.635 3.960 -0.037 0.000 0.246 47 G HA3 -0.303 3.635 3.960 -0.037 0.000 0.246 47 G C 0.232 175.119 174.900 -0.022 0.000 0.984 47 G CA 0.115 45.207 45.100 -0.013 0.000 0.633 47 G HN 0.550 nan 8.290 nan 0.000 0.525 48 M N 1.307 120.889 119.600 -0.029 0.000 2.146 48 M HA 0.371 4.829 4.480 -0.037 0.000 0.357 48 M C 0.070 176.340 176.300 -0.051 0.000 1.261 48 M CA -0.168 55.112 55.300 -0.034 0.000 1.106 48 M CB 0.441 33.022 32.600 -0.031 0.000 1.612 48 M HN 0.089 nan 8.290 nan 0.000 0.470 49 K N 3.509 123.882 120.400 -0.046 0.000 2.171 49 K HA 0.196 4.493 4.320 -0.037 0.000 0.274 49 K C 0.887 177.451 176.600 -0.060 0.000 1.110 49 K CA -0.229 56.025 56.287 -0.055 0.000 0.952 49 K CB 0.313 32.789 32.500 -0.039 0.000 1.309 49 K HN 0.909 nan 8.250 nan 0.000 0.414 50 G N 2.662 111.409 108.800 -0.087 0.000 2.784 50 G HA2 0.126 4.064 3.960 -0.037 0.000 0.208 50 G HA3 0.126 4.064 3.960 -0.037 0.000 0.208 50 G C -0.031 174.809 174.900 -0.100 0.000 1.120 50 G CA 0.066 45.114 45.100 -0.087 0.000 0.774 50 G HN 0.330 nan 8.290 nan 0.000 0.528 51 L N 0.105 121.247 121.223 -0.136 0.000 2.350 51 L HA 0.624 4.942 4.340 -0.037 0.000 0.260 51 L C -0.934 175.875 176.870 -0.101 0.000 1.015 51 L CA -0.867 53.886 54.840 -0.144 0.000 0.821 51 L CB 3.125 45.025 42.059 -0.264 0.000 1.370 51 L HN -0.189 nan 8.230 nan 0.000 0.416 52 V N 1.999 121.858 119.914 -0.091 0.000 2.370 52 V HA 0.383 4.481 4.120 -0.037 0.000 0.279 52 V C -1.413 174.795 176.094 0.190 0.000 1.029 52 V CA -0.399 61.903 62.300 0.003 0.000 0.870 52 V CB 1.267 33.062 31.823 -0.046 0.000 0.984 52 V HN 0.554 nan 8.190 nan 0.000 0.451 53 Y N 3.187 123.495 120.300 0.013 0.000 2.361 53 Y HA 0.403 4.928 4.550 -0.043 0.000 0.328 53 Y C 0.711 176.623 175.900 0.020 0.000 1.044 53 Y CA -0.404 57.719 58.100 0.038 0.000 1.085 53 Y CB 2.188 40.616 38.460 -0.053 0.000 1.194 53 Y HN 0.686 nan 8.280 nan 0.000 0.438 54 E N 0.875 121.001 120.200 -0.124 0.000 2.415 54 E HA -0.038 4.290 4.350 -0.037 0.000 0.197 54 E C 1.724 178.238 176.600 -0.143 0.000 1.007 54 E CA 1.077 57.391 56.400 -0.145 0.000 0.890 54 E CB 0.535 30.062 29.700 -0.289 0.000 0.891 54 E HN 0.846 nan 8.360 nan 0.000 0.496 55 T N -1.755 112.700 114.554 -0.164 0.000 2.951 55 T HA -0.032 4.296 4.350 -0.037 0.000 0.268 55 T C 0.966 175.770 174.700 0.173 0.000 1.073 55 T CA 0.616 62.699 62.100 -0.027 0.000 1.134 55 T CB -0.040 68.800 68.868 -0.047 0.000 0.884 55 T HN 0.073 nan 8.240 nan 0.000 0.479 56 S N -0.622 115.231 115.700 0.255 0.000 2.570 56 S HA 0.663 5.111 4.470 -0.037 0.000 0.270 56 S C -1.526 173.131 174.600 0.095 0.000 1.149 56 S CA -0.969 57.362 58.200 0.217 0.000 0.837 56 S CB 2.203 65.614 63.200 0.352 0.000 1.124 56 S HN 0.169 nan 8.310 nan 0.000 0.465 57 V N 2.137 122.032 119.914 -0.033 0.000 2.577 57 V HA 0.539 4.637 4.120 -0.037 0.000 0.303 57 V C -1.029 174.965 176.094 -0.168 0.000 1.042 57 V CA -0.649 61.600 62.300 -0.085 0.000 0.872 57 V CB 1.449 33.228 31.823 -0.074 0.000 0.998 57 V HN 0.905 nan 8.190 nan 0.000 0.423 58 L N 4.679 125.781 121.223 -0.201 0.000 2.260 58 L HA 0.499 4.817 4.340 -0.037 0.000 0.289 58 L C -0.018 176.747 176.870 -0.174 0.000 1.057 58 L CA 0.418 55.100 54.840 -0.263 0.000 0.811 58 L CB 0.867 42.698 42.059 -0.380 0.000 1.184 58 L HN 0.747 nan 8.230 nan 0.000 0.429 59 D N 6.753 127.058 120.400 -0.160 0.000 2.232 59 D HA 0.244 4.862 4.640 -0.037 0.000 0.242 59 D C -1.962 174.277 176.300 -0.103 0.000 1.093 59 D CA -1.784 52.147 54.000 -0.115 0.000 0.845 59 D CB 2.366 43.102 40.800 -0.106 0.000 1.124 59 D HN 0.349 nan 8.370 nan 0.000 0.467 60 P HA -0.125 nan 4.420 nan 0.000 0.217 60 P C 0.441 177.714 177.300 -0.046 0.000 1.148 60 P CA 1.200 64.273 63.100 -0.045 0.000 0.834 60 P CB 0.463 32.150 31.700 -0.021 0.000 0.783 61 D N -1.653 118.713 120.400 -0.056 0.000 2.490 61 D HA -0.012 4.605 4.640 -0.037 0.000 0.244 61 D C 1.739 177.992 176.300 -0.077 0.000 0.979 61 D CA 0.686 54.650 54.000 -0.061 0.000 0.924 61 D CB -0.139 40.630 40.800 -0.053 0.000 1.075 61 D HN 0.094 nan 8.370 nan 0.000 0.488 62 E N 0.382 120.534 120.200 -0.080 0.000 2.250 62 E HA 0.236 4.564 4.350 -0.037 0.000 0.192 62 E C 0.871 177.414 176.600 -0.095 0.000 0.986 62 E CA 0.567 56.917 56.400 -0.083 0.000 0.849 62 E CB 0.448 30.100 29.700 -0.080 0.000 0.797 62 E HN 0.316 nan 8.360 nan 0.000 0.482 63 G N 0.135 108.868 108.800 -0.111 0.000 2.660 63 G HA2 -0.272 3.665 3.960 -0.037 0.000 0.247 63 G HA3 -0.272 3.665 3.960 -0.037 0.000 0.247 63 G C -0.492 174.306 174.900 -0.170 0.000 1.328 63 G CA -0.526 44.498 45.100 -0.126 0.000 0.884 63 G HN 0.163 nan 8.290 nan 0.000 0.531 64 I N 1.290 121.743 120.570 -0.195 0.000 2.845 64 I HA 0.313 4.461 4.170 -0.037 0.000 0.296 64 I C 1.056 176.912 176.117 -0.434 0.000 1.216 64 I CA 0.612 61.712 61.300 -0.332 0.000 1.438 64 I CB 0.083 37.911 38.000 -0.286 0.000 1.342 64 I HN 0.532 nan 8.210 nan 0.000 0.577 65 R N 6.488 126.722 120.500 -0.443 0.000 2.575 65 R HA 0.310 4.628 4.340 -0.037 0.000 0.293 65 R C -0.051 176.076 176.300 -0.289 0.000 0.983 65 R CA -0.596 55.290 56.100 -0.357 0.000 0.887 65 R CB 1.097 31.298 30.300 -0.166 0.000 1.184 65 R HN 0.418 nan 8.270 nan 0.000 0.445 66 F N 1.388 121.411 119.950 0.122 0.000 2.059 66 F HA 0.073 4.576 4.527 -0.040 0.000 0.289 66 F C 2.484 178.374 175.800 0.149 0.000 1.128 66 F CA 1.019 59.113 58.000 0.156 0.000 1.181 66 F CB -0.398 38.712 39.000 0.183 0.000 1.012 66 F HN 0.452 nan 8.300 nan 0.000 0.473 67 R N -0.241 120.493 120.500 0.389 0.000 2.029 67 R HA 0.185 4.503 4.340 -0.037 0.000 0.210 67 R C 1.559 177.820 176.300 -0.065 0.000 1.272 67 R CA 1.379 57.541 56.100 0.104 0.000 0.998 67 R CB -1.044 29.143 30.300 -0.187 0.000 0.823 67 R HN 0.306 nan 8.270 nan 0.000 0.481 68 G N -0.739 107.897 108.800 -0.273 0.000 3.863 68 G HA2 0.227 4.164 3.960 -0.037 0.000 0.290 68 G HA3 0.227 4.164 3.960 -0.037 0.000 0.290 68 G C -0.765 173.936 174.900 -0.332 0.000 1.018 68 G CA -0.462 44.459 45.100 -0.298 0.000 0.824 68 G HN 0.111 nan 8.290 nan 0.000 0.507 69 F N 2.732 122.700 119.950 0.031 0.000 2.391 69 F HA 0.386 4.890 4.527 -0.039 0.000 0.359 69 F C 1.240 177.057 175.800 0.029 0.000 1.122 69 F CA -0.922 57.112 58.000 0.058 0.000 1.120 69 F CB 1.418 40.489 39.000 0.119 0.000 1.142 69 F HN 0.075 nan 8.300 nan 0.000 0.483 70 S N 3.119 118.917 115.700 0.163 0.000 2.600 70 S HA 0.267 4.714 4.470 -0.037 0.000 0.265 70 S C 1.342 176.022 174.600 0.133 0.000 1.325 70 S CA -0.759 57.477 58.200 0.061 0.000 1.002 70 S CB 0.817 64.029 63.200 0.021 0.000 0.921 70 S HN 0.643 nan 8.310 nan 0.000 0.554 71 I N 1.481 122.102 120.570 0.085 0.000 2.151 71 I HA -0.119 4.028 4.170 -0.037 0.000 0.243 71 I C -0.639 175.543 176.117 0.108 0.000 1.080 71 I CA 1.282 62.669 61.300 0.144 0.000 1.339 71 I CB -1.557 36.502 38.000 0.098 0.000 1.039 71 I HN 0.539 nan 8.210 nan 0.000 0.409 72 P HA -0.178 nan 4.420 nan 0.000 0.216 72 P C 1.262 178.603 177.300 0.068 0.000 1.150 72 P CA 1.558 64.691 63.100 0.055 0.000 0.837 72 P CB -0.105 31.616 31.700 0.035 0.000 0.786 73 E N -1.088 119.172 120.200 0.100 0.000 2.106 73 E HA -0.126 4.202 4.350 -0.037 0.000 0.192 73 E C 2.039 178.684 176.600 0.074 0.000 0.984 73 E CA 1.047 57.521 56.400 0.123 0.000 0.806 73 E CB -0.571 29.272 29.700 0.238 0.000 0.750 73 E HN 0.233 nan 8.360 nan 0.000 0.458 74 C N 0.893 120.253 119.300 0.101 0.000 2.446 74 C HA -0.070 4.368 4.460 -0.037 0.000 0.277 74 C C 2.640 177.645 174.990 0.024 0.000 1.275 74 C CA 0.200 59.248 59.018 0.050 0.000 1.727 74 C CB -0.563 27.266 27.740 0.148 0.000 2.010 74 C HN 0.447 nan 8.230 nan 0.000 0.486 75 Q N 1.520 121.351 119.800 0.052 0.000 2.112 75 Q HA -0.217 4.100 4.340 -0.037 0.000 0.206 75 Q C 2.196 178.207 176.000 0.019 0.000 0.987 75 Q CA 1.974 57.801 55.803 0.039 0.000 0.858 75 Q CB -0.170 28.597 28.738 0.048 0.000 0.905 75 Q HN 0.815 nan 8.270 nan 0.000 0.420 76 K N -0.989 119.419 120.400 0.013 0.000 2.262 76 K HA 0.052 4.349 4.320 -0.037 0.000 0.200 76 K C 2.129 178.714 176.600 -0.024 0.000 1.049 76 K CA 0.520 56.807 56.287 0.000 0.000 0.979 76 K CB -0.069 32.436 32.500 0.008 0.000 0.773 76 K HN 0.089 nan 8.250 nan 0.000 0.474 77 L N 1.155 122.344 121.223 -0.055 0.000 2.307 77 L HA 0.173 4.491 4.340 -0.037 0.000 0.211 77 L C 0.804 177.604 176.870 -0.116 0.000 1.099 77 L CA -0.044 54.731 54.840 -0.108 0.000 0.816 77 L CB -0.047 41.882 42.059 -0.216 0.000 0.952 77 L HN 0.104 nan 8.230 nan 0.000 0.455 78 L N 1.270 122.438 121.223 -0.092 0.000 2.331 78 L HA 0.231 4.549 4.340 -0.037 0.000 0.278 78 L C -2.030 174.813 176.870 -0.046 0.000 1.106 78 L CA -1.944 52.853 54.840 -0.072 0.000 0.824 78 L CB 0.372 42.406 42.059 -0.042 0.000 1.142 78 L HN -0.238 nan 8.230 nan 0.000 0.443 79 P HA 0.066 nan 4.420 nan 0.000 0.267 79 P C -0.778 176.514 177.300 -0.012 0.000 1.200 79 P CA 0.096 63.173 63.100 -0.038 0.000 0.772 79 P CB 0.702 32.370 31.700 -0.053 0.000 0.855 80 K N 0.800 121.198 120.400 -0.004 0.000 2.316 80 K HA 0.560 4.858 4.320 -0.037 0.000 0.234 80 K C 1.686 178.297 176.600 0.018 0.000 1.054 80 K CA -0.408 55.886 56.287 0.012 0.000 0.879 80 K CB -0.166 32.341 32.500 0.011 0.000 1.252 80 K HN 0.361 nan 8.250 nan 0.000 0.471 81 G N -0.564 108.253 108.800 0.028 0.000 2.480 81 G HA2 0.044 3.981 3.960 -0.037 0.000 0.216 81 G HA3 0.044 3.981 3.960 -0.037 0.000 0.216 81 G C 0.472 175.392 174.900 0.032 0.000 1.200 81 G CA 1.224 46.347 45.100 0.038 0.000 0.782 81 G HN 0.591 nan 8.290 nan 0.000 0.554 85 G N -0.363 108.453 108.800 0.026 0.000 2.695 85 G HA2 0.384 4.322 3.960 -0.037 0.000 0.205 85 G HA3 0.384 4.322 3.960 -0.037 0.000 0.205 85 G C 0.158 175.087 174.900 0.048 0.000 1.068 85 G CA 0.045 45.166 45.100 0.035 0.000 0.842 85 G HN 0.304 nan 8.290 nan 0.000 0.628 86 E N 1.498 121.729 120.200 0.051 0.000 2.204 86 E HA 0.443 4.771 4.350 -0.037 0.000 0.276 86 E C -2.366 174.260 176.600 0.043 0.000 0.974 86 E CA -2.261 54.174 56.400 0.058 0.000 0.815 86 E CB 2.246 31.990 29.700 0.073 0.000 1.119 86 E HN 0.006 nan 8.360 nan 0.000 0.393 87 P HA -0.024 nan 4.420 nan 0.000 0.268 87 P C -0.764 176.571 177.300 0.057 0.000 1.204 87 P CA -0.372 62.751 63.100 0.038 0.000 0.768 87 P CB 0.446 32.165 31.700 0.033 0.000 0.842 88 L N 7.396 128.654 121.223 0.059 0.000 2.410 88 L HA 0.146 4.464 4.340 -0.037 0.000 0.273 88 L C -1.029 175.917 176.870 0.127 0.000 1.144 88 L CA -1.669 53.229 54.840 0.096 0.000 0.863 88 L CB -0.025 42.076 42.059 0.070 0.000 1.140 88 L HN 0.320 nan 8.230 nan 0.000 0.463 89 P HA -0.161 nan 4.420 nan 0.000 0.219 89 P C 1.044 178.468 177.300 0.208 0.000 1.146 89 P CA 0.989 64.237 63.100 0.247 0.000 0.808 89 P CB 0.474 32.436 31.700 0.438 0.000 0.779 90 E N 0.060 120.339 120.200 0.131 0.000 2.070 90 E HA -0.156 4.171 4.350 -0.037 0.000 0.197 90 E C 2.386 179.035 176.600 0.081 0.000 1.004 90 E CA 1.906 58.255 56.400 -0.086 0.000 0.805 90 E CB -1.328 28.251 29.700 -0.202 0.000 0.744 90 E HN 0.290 nan 8.360 nan 0.000 0.451 91 G N 0.452 109.302 108.800 0.083 0.000 2.408 91 G HA2 -0.228 3.710 3.960 -0.037 0.000 0.217 91 G HA3 -0.228 3.710 3.960 -0.037 0.000 0.217 91 G C 1.497 176.476 174.900 0.132 0.000 1.150 91 G CA 0.607 45.765 45.100 0.097 0.000 0.776 91 G HN 0.183 nan 8.290 nan 0.000 0.542 92 L N -0.211 121.073 121.223 0.103 0.000 2.083 92 L HA 0.097 4.415 4.340 -0.037 0.000 0.209 92 L C 2.401 179.336 176.870 0.107 0.000 1.083 92 L CA 1.518 56.382 54.840 0.040 0.000 0.752 92 L CB -0.621 41.419 42.059 -0.032 0.000 0.899 92 L HN 0.238 nan 8.230 nan 0.000 0.433 93 F N -1.056 118.937 119.950 0.073 0.000 2.102 93 F HA -0.285 4.217 4.527 -0.041 0.000 0.298 93 F C 2.298 178.182 175.800 0.140 0.000 1.105 93 F CA 2.125 60.194 58.000 0.114 0.000 1.239 93 F CB -0.625 38.485 39.000 0.182 0.000 0.991 93 F HN 0.297 nan 8.300 nan 0.000 0.474 94 W N 1.057 122.404 121.300 0.077 0.000 2.333 94 W HA -0.280 4.358 4.660 -0.035 0.000 0.316 94 W C 2.302 178.788 176.519 -0.056 0.000 1.215 94 W CA 2.019 59.370 57.345 0.011 0.000 1.278 94 W CB -1.023 28.468 29.460 0.051 0.000 1.154 94 W HN 0.244 nan 8.180 nan 0.000 0.486 95 L N 1.241 122.622 121.223 0.263 0.000 2.013 95 L HA -0.252 4.066 4.340 -0.037 0.000 0.212 95 L C 2.498 179.408 176.870 0.066 0.000 1.073 95 L CA 2.155 57.097 54.840 0.169 0.000 0.753 95 L CB -1.139 40.984 42.059 0.107 0.000 0.890 95 L HN -0.025 nan 8.230 nan 0.000 0.432 96 L N -1.742 119.467 121.223 -0.023 0.000 2.093 96 L HA -0.160 4.158 4.340 -0.037 0.000 0.208 96 L C 2.401 179.206 176.870 -0.109 0.000 1.085 96 L CA 0.843 55.651 54.840 -0.053 0.000 0.755 96 L CB -0.586 41.431 42.059 -0.070 0.000 0.904 96 L HN 0.161 nan 8.230 nan 0.000 0.435 97 V N -0.284 119.484 119.914 -0.243 0.000 2.323 97 V HA -0.213 3.884 4.120 -0.037 0.000 0.244 97 V C 2.561 178.670 176.094 0.024 0.000 1.041 97 V CA 2.343 64.537 62.300 -0.177 0.000 1.025 97 V CB -0.573 30.953 31.823 -0.495 0.000 0.656 97 V HN 0.655 nan 8.190 nan 0.000 0.451 98 T N -3.553 110.923 114.554 -0.131 0.000 3.014 98 T HA 0.316 4.643 4.350 -0.037 0.000 0.250 98 T C 1.613 176.323 174.700 0.017 0.000 1.060 98 T CA 1.083 63.148 62.100 -0.057 0.000 1.040 98 T CB 0.822 69.590 68.868 -0.167 0.000 0.971 98 T HN 0.919 nan 8.240 nan 0.000 0.497 99 G N 1.342 110.162 108.800 0.033 0.000 2.179 99 G HA2 -0.242 3.695 3.960 -0.037 0.000 0.260 99 G HA3 -0.242 3.695 3.960 -0.037 0.000 0.260 99 G C -0.173 174.836 174.900 0.182 0.000 0.977 99 G CA 0.359 45.500 45.100 0.069 0.000 0.641 99 G HN 0.778 nan 8.290 nan 0.000 0.533 100 Q N -0.214 119.710 119.800 0.206 0.000 2.348 100 Q HA 0.730 5.048 4.340 -0.037 0.000 0.271 100 Q C 0.214 176.357 176.000 0.237 0.000 1.067 100 Q CA -1.129 54.817 55.803 0.238 0.000 0.839 100 Q CB 2.026 30.888 28.738 0.207 0.000 1.354 100 Q HN 0.315 nan 8.270 nan 0.000 0.447 101 I N 3.324 123.949 120.570 0.090 0.000 2.533 101 I HA 0.146 4.294 4.170 -0.037 0.000 0.284 101 I C -1.952 174.113 176.117 -0.087 0.000 1.109 101 I CA -1.612 59.652 61.300 -0.059 0.000 1.412 101 I CB 0.209 38.096 38.000 -0.188 0.000 1.396 101 I HN 0.367 nan 8.210 nan 0.000 0.543 102 P HA 0.222 nan 4.420 nan 0.000 0.278 102 P C -0.369 176.728 177.300 -0.340 0.000 1.258 102 P CA -0.455 62.366 63.100 -0.465 0.000 0.811 102 P CB 0.789 32.144 31.700 -0.575 0.000 1.063 103 T N -3.093 111.220 114.554 -0.402 0.000 2.874 103 T HA 0.379 4.707 4.350 -0.037 0.000 0.281 103 T C 1.605 176.166 174.700 -0.232 0.000 0.994 103 T CA -0.028 61.919 62.100 -0.255 0.000 1.015 103 T CB 0.594 69.329 68.868 -0.222 0.000 1.028 103 T HN 0.411 nan 8.240 nan 0.000 0.523 104 G N 0.184 108.895 108.800 -0.148 0.000 2.450 104 G HA2 -0.027 3.911 3.960 -0.037 0.000 0.220 104 G HA3 -0.027 3.911 3.960 -0.037 0.000 0.220 104 G C 1.719 176.550 174.900 -0.115 0.000 1.130 104 G CA 0.786 45.819 45.100 -0.111 0.000 0.760 104 G HN 1.108 nan 8.290 nan 0.000 0.557 105 A N 0.714 123.456 122.820 -0.130 0.000 1.902 105 A HA -0.111 4.186 4.320 -0.037 0.000 0.217 105 A C 2.435 179.931 177.584 -0.147 0.000 1.181 105 A CA 2.009 53.979 52.037 -0.112 0.000 0.623 105 A CB -0.342 18.592 19.000 -0.110 0.000 0.818 105 A HN 0.399 nan 8.150 nan 0.000 0.443 106 Q N -0.156 119.448 119.800 -0.325 0.000 2.119 106 Q HA -0.090 4.228 4.340 -0.037 0.000 0.201 106 Q C 2.223 178.098 176.000 -0.209 0.000 0.972 106 Q CA 1.523 57.017 55.803 -0.515 0.000 0.847 106 Q CB -1.109 26.722 28.738 -1.512 0.000 0.903 106 Q HN 0.450 nan 8.270 nan 0.000 0.433 107 V N 1.547 121.339 119.914 -0.202 0.000 2.332 107 V HA -0.235 3.863 4.120 -0.037 0.000 0.248 107 V C 2.391 178.455 176.094 -0.051 0.000 1.055 107 V CA 1.974 64.216 62.300 -0.097 0.000 1.038 107 V CB -0.647 31.119 31.823 -0.095 0.000 0.651 107 V HN 0.311 nan 8.190 nan 0.000 0.450 108 S N -1.638 114.046 115.700 -0.026 0.000 2.399 108 S HA -0.256 4.192 4.470 -0.037 0.000 0.231 108 S C 1.478 176.104 174.600 0.043 0.000 1.022 108 S CA 1.802 60.002 58.200 -0.000 0.000 0.983 108 S CB -0.424 62.782 63.200 0.010 0.000 0.803 108 S HN 0.804 nan 8.310 nan 0.000 0.480 109 W N 2.187 123.424 121.300 -0.104 0.000 2.381 109 W HA -0.062 4.575 4.660 -0.038 0.000 0.301 109 W C 1.513 177.957 176.519 -0.126 0.000 1.205 109 W CA 0.925 58.232 57.345 -0.063 0.000 1.285 109 W CB -0.349 29.114 29.460 0.005 0.000 1.133 109 W HN 0.188 nan 8.180 nan 0.000 0.521 110 L N 0.480 121.641 121.223 -0.104 0.000 2.012 110 L HA -0.295 4.023 4.340 -0.037 0.000 0.210 110 L C 2.641 178.978 176.870 -0.888 0.000 1.073 110 L CA 1.753 56.147 54.840 -0.744 0.000 0.748 110 L CB -1.426 40.195 42.059 -0.729 0.000 0.891 110 L HN -0.102 nan 8.230 nan 0.000 0.431 111 S N 0.432 115.851 115.700 -0.468 0.000 2.351 111 S HA -0.229 4.219 4.470 -0.037 0.000 0.220 111 S C 1.874 176.358 174.600 -0.194 0.000 1.035 111 S CA 1.911 59.966 58.200 -0.243 0.000 1.031 111 S CB -0.333 62.819 63.200 -0.080 0.000 0.928 111 S HN 0.462 nan 8.310 nan 0.000 0.433 112 K N 1.358 121.628 120.400 -0.217 0.000 2.032 112 K HA -0.152 4.145 4.320 -0.037 0.000 0.209 112 K C 2.114 178.572 176.600 -0.236 0.000 1.048 112 K CA 1.506 57.685 56.287 -0.180 0.000 0.927 112 K CB -0.280 32.141 32.500 -0.132 0.000 0.712 112 K HN 0.162 nan 8.250 nan 0.000 0.441 113 E N 0.645 120.555 120.200 -0.484 0.000 2.070 113 E HA -0.189 4.138 4.350 -0.037 0.000 0.197 113 E C 1.504 178.022 176.600 -0.137 0.000 1.004 113 E CA 1.467 57.562 56.400 -0.508 0.000 0.805 113 E CB -0.174 28.868 29.700 -1.097 0.000 0.744 113 E HN 0.411 nan 8.360 nan 0.000 0.451 114 W N -0.127 120.975 121.300 -0.330 0.000 2.699 114 W HA 0.255 4.896 4.660 -0.031 0.000 0.249 114 W C 2.010 178.474 176.519 -0.091 0.000 1.280 114 W CA 0.591 57.793 57.345 -0.239 0.000 1.345 114 W CB -0.913 28.344 29.460 -0.337 0.000 1.128 114 W HN 0.217 nan 8.180 nan 0.000 0.642 115 A N 0.600 123.488 122.820 0.113 0.000 1.861 115 A HA -0.113 4.185 4.320 -0.037 0.000 0.212 115 A C 1.992 179.598 177.584 0.036 0.000 1.199 115 A CA 1.243 53.330 52.037 0.083 0.000 0.613 115 A CB -0.447 18.586 19.000 0.055 0.000 0.846 115 A HN 0.186 nan 8.150 nan 0.000 0.446 116 K N -0.171 120.226 120.400 -0.004 0.000 2.152 116 K HA -0.126 4.171 4.320 -0.037 0.000 0.206 116 K C 1.974 178.575 176.600 0.002 0.000 1.048 116 K CA 1.589 57.871 56.287 -0.009 0.000 0.933 116 K CB -0.158 32.323 32.500 -0.031 0.000 0.721 116 K HN 0.345 nan 8.250 nan 0.000 0.447 117 R N 0.339 120.843 120.500 0.006 0.000 2.276 117 R HA 0.159 4.477 4.340 -0.037 0.000 0.196 117 R C 0.238 176.539 176.300 0.002 0.000 0.961 117 R CA 0.117 56.217 56.100 0.001 0.000 1.024 117 R CB 0.356 30.647 30.300 -0.014 0.000 0.940 117 R HN 0.034 nan 8.270 nan 0.000 0.480 118 A N 1.713 124.542 122.820 0.015 0.000 2.545 118 A HA 0.500 4.798 4.320 -0.037 0.000 0.297 118 A C -0.307 177.284 177.584 0.012 0.000 1.340 118 A CA 0.150 52.196 52.037 0.014 0.000 1.016 118 A CB -0.137 18.885 19.000 0.038 0.000 1.122 118 A HN 0.263 nan 8.150 nan 0.000 0.537 119 A N 2.810 125.634 122.820 0.007 0.000 2.465 119 A HA 0.612 4.909 4.320 -0.037 0.000 0.292 119 A C -1.335 176.249 177.584 -0.000 0.000 1.041 119 A CA -0.423 51.617 52.037 0.006 0.000 0.718 119 A CB 0.868 19.873 19.000 0.008 0.000 1.266 119 A HN 0.670 nan 8.150 nan 0.000 0.403 120 L N 3.868 125.086 121.223 -0.009 0.000 2.287 120 L HA 0.632 4.950 4.340 -0.037 0.000 0.287 120 L C -2.017 174.830 176.870 -0.038 0.000 1.022 120 L CA -1.446 53.377 54.840 -0.029 0.000 0.814 120 L CB 1.197 43.239 42.059 -0.028 0.000 1.217 120 L HN 0.544 nan 8.230 nan 0.000 0.420 121 P HA 0.180 nan 4.420 nan 0.000 0.274 121 P C 0.651 177.911 177.300 -0.067 0.000 1.231 121 P CA -0.331 62.749 63.100 -0.033 0.000 0.790 121 P CB 0.963 32.670 31.700 0.012 0.000 0.951 122 S N 1.226 116.928 115.700 0.005 0.000 2.387 122 S HA -0.248 4.199 4.470 -0.037 0.000 0.230 122 S C 1.710 176.307 174.600 -0.005 0.000 1.035 122 S CA 1.937 60.138 58.200 0.002 0.000 1.014 122 S CB -1.007 62.209 63.200 0.027 0.000 0.836 122 S HN 0.768 nan 8.310 nan 0.000 0.466 123 H N -0.786 118.257 119.070 -0.045 0.000 2.495 123 H HA 0.166 4.698 4.556 -0.040 0.000 0.287 123 H C 1.723 177.010 175.328 -0.068 0.000 1.033 123 H CA 1.214 57.228 56.048 -0.055 0.000 1.307 123 H CB -0.312 29.420 29.762 -0.050 0.000 1.401 123 H HN 0.280 nan 8.280 nan 0.000 0.555 124 V N 0.722 120.283 119.914 -0.589 0.000 2.302 124 V HA -0.194 3.903 4.120 -0.037 0.000 0.243 124 V C 2.554 178.520 176.094 -0.214 0.000 1.036 124 V CA 1.281 63.332 62.300 -0.414 0.000 1.020 124 V CB -0.442 31.149 31.823 -0.386 0.000 0.657 124 V HN 0.386 nan 8.190 nan 0.000 0.453 125 V N 0.153 119.975 119.914 -0.153 0.000 2.380 125 V HA -0.316 3.782 4.120 -0.037 0.000 0.251 125 V C 2.592 178.619 176.094 -0.112 0.000 1.063 125 V CA 2.687 64.928 62.300 -0.098 0.000 1.055 125 V CB -1.142 30.643 31.823 -0.064 0.000 0.657 125 V HN 0.605 nan 8.190 nan 0.000 0.455 126 T N -0.204 114.280 114.554 -0.116 0.000 2.708 126 T HA -0.251 4.077 4.350 -0.037 0.000 0.266 126 T C 1.840 176.426 174.700 -0.189 0.000 1.037 126 T CA 2.228 64.260 62.100 -0.113 0.000 1.146 126 T CB -0.263 68.565 68.868 -0.066 0.000 0.865 126 T HN 0.525 nan 8.240 nan 0.000 0.435 127 M N 0.480 119.923 119.600 -0.261 0.000 2.086 127 M HA -0.043 4.415 4.480 -0.037 0.000 0.261 127 M C 2.038 177.858 176.300 -0.800 0.000 1.067 127 M CA 1.691 56.698 55.300 -0.489 0.000 1.116 127 M CB -0.340 32.007 32.600 -0.422 0.000 1.348 127 M HN 0.190 nan 8.290 nan 0.000 0.407 128 L N 0.570 121.489 121.223 -0.506 0.000 2.042 128 L HA -0.252 4.066 4.340 -0.037 0.000 0.210 128 L C 2.041 178.824 176.870 -0.144 0.000 1.076 128 L CA 1.361 56.043 54.840 -0.263 0.000 0.749 128 L CB -0.952 41.089 42.059 -0.030 0.000 0.893 128 L HN 0.317 nan 8.230 nan 0.000 0.432 129 D N -0.104 120.210 120.400 -0.144 0.000 2.182 129 D HA -0.167 4.450 4.640 -0.037 0.000 0.201 129 D C 1.715 177.968 176.300 -0.079 0.000 0.986 129 D CA 1.247 55.196 54.000 -0.084 0.000 0.847 129 D CB -0.299 40.459 40.800 -0.069 0.000 0.942 129 D HN 0.403 nan 8.370 nan 0.000 0.467 130 N N -1.069 117.542 118.700 -0.147 0.000 2.353 130 N HA 0.015 4.732 4.740 -0.037 0.000 0.185 130 N C -0.206 175.305 175.510 0.001 0.000 1.098 130 N CA -0.259 52.735 53.050 -0.094 0.000 0.872 130 N CB 0.209 38.624 38.487 -0.119 0.000 0.970 130 N HN -0.039 nan 8.380 nan 0.000 0.467 131 F N 2.262 122.206 119.950 -0.011 0.000 2.572 131 F HA 0.151 4.656 4.527 -0.038 0.000 0.370 131 F C -1.439 174.350 175.800 -0.019 0.000 1.103 131 F CA -2.903 55.092 58.000 -0.009 0.000 1.286 131 F CB -0.186 38.810 39.000 -0.006 0.000 1.105 131 F HN -0.017 nan 8.300 nan 0.000 0.583 132 P HA 0.074 nan 4.420 nan 0.000 0.272 132 P C 0.702 178.026 177.300 0.041 0.000 1.230 132 P CA -0.081 63.073 63.100 0.090 0.000 0.788 132 P CB 0.302 32.040 31.700 0.063 0.000 0.949 133 T N -2.782 111.775 114.554 0.005 0.000 3.055 133 T HA -0.095 4.233 4.350 -0.037 0.000 0.265 133 T C 1.004 175.687 174.700 -0.027 0.000 1.111 133 T CA 0.574 62.654 62.100 -0.033 0.000 1.118 133 T CB -0.837 68.004 68.868 -0.046 0.000 0.909 133 T HN 0.466 nan 8.240 nan 0.000 0.501 134 N N 1.032 119.728 118.700 -0.007 0.000 2.362 134 N HA 0.099 4.817 4.740 -0.037 0.000 0.204 134 N C -0.002 175.508 175.510 -0.000 0.000 1.166 134 N CA -0.345 52.708 53.050 0.005 0.000 0.831 134 N CB -0.295 38.201 38.487 0.015 0.000 1.008 134 N HN 0.408 nan 8.380 nan 0.000 0.472 135 L N 1.458 122.661 121.223 -0.034 0.000 2.264 135 L HA 0.316 4.633 4.340 -0.037 0.000 0.289 135 L C -0.094 176.747 176.870 -0.048 0.000 1.044 135 L CA -0.840 53.955 54.840 -0.076 0.000 0.807 135 L CB 0.435 42.369 42.059 -0.209 0.000 1.192 135 L HN 0.189 nan 8.230 nan 0.000 0.425 136 H N 6.728 125.751 119.070 -0.079 0.000 2.972 136 H HA 0.096 4.631 4.556 -0.036 0.000 0.343 136 H C -1.710 173.598 175.328 -0.034 0.000 1.054 136 H CA -0.227 55.803 56.048 -0.031 0.000 1.412 136 H CB 1.003 30.756 29.762 -0.016 0.000 1.385 136 H HN 0.550 nan 8.280 nan 0.000 0.600 137 P HA -0.235 nan 4.420 nan 0.000 0.218 137 P C 1.369 178.731 177.300 0.102 0.000 1.148 137 P CA 1.360 64.447 63.100 -0.021 0.000 0.822 137 P CB 0.187 31.917 31.700 0.050 0.000 0.784 138 M N -1.043 118.735 119.600 0.297 0.000 2.175 138 M HA -0.054 4.404 4.480 -0.037 0.000 0.264 138 M C 2.078 178.429 176.300 0.085 0.000 1.063 138 M CA 1.541 56.953 55.300 0.186 0.000 1.119 138 M CB -1.667 31.038 32.600 0.175 0.000 1.377 138 M HN -0.082 nan 8.290 nan 0.000 0.415 139 S N 0.487 116.236 115.700 0.080 0.000 2.355 139 S HA -0.146 4.301 4.470 -0.037 0.000 0.222 139 S C 1.875 176.405 174.600 -0.117 0.000 1.031 139 S CA 1.082 59.258 58.200 -0.041 0.000 0.993 139 S CB -0.244 62.905 63.200 -0.085 0.000 0.859 139 S HN 0.518 nan 8.310 nan 0.000 0.453 140 Q N 0.417 120.118 119.800 -0.166 0.000 2.096 140 Q HA -0.130 4.187 4.340 -0.037 0.000 0.204 140 Q C 2.327 178.378 176.000 0.085 0.000 0.982 140 Q CA 1.235 56.925 55.803 -0.187 0.000 0.850 140 Q CB -0.471 28.219 28.738 -0.080 0.000 0.901 140 Q HN 0.415 nan 8.270 nan 0.000 0.422 141 L N 0.455 121.732 121.223 0.089 0.000 1.989 141 L HA -0.213 4.104 4.340 -0.037 0.000 0.211 141 L C 2.470 179.413 176.870 0.122 0.000 1.071 141 L CA 2.083 56.998 54.840 0.125 0.000 0.749 141 L CB -0.730 41.396 42.059 0.110 0.000 0.890 141 L HN 0.078 nan 8.230 nan 0.000 0.431 142 S N -0.861 114.879 115.700 0.067 0.000 2.356 142 S HA -0.184 4.264 4.470 -0.037 0.000 0.223 142 S C 2.140 176.799 174.600 0.099 0.000 1.032 142 S CA 1.278 59.509 58.200 0.052 0.000 1.005 142 S CB -0.556 62.642 63.200 -0.003 0.000 0.867 142 S HN 0.688 nan 8.310 nan 0.000 0.449 143 A N 1.505 124.391 122.820 0.110 0.000 1.883 143 A HA 0.121 4.419 4.320 -0.037 0.000 0.217 143 A C 2.472 180.180 177.584 0.207 0.000 1.186 143 A CA 2.030 54.173 52.037 0.178 0.000 0.624 143 A CB -1.488 17.682 19.000 0.283 0.000 0.822 143 A HN 0.755 nan 8.150 nan 0.000 0.444 144 A N 0.060 123.022 122.820 0.237 0.000 1.873 144 A HA -0.171 4.127 4.320 -0.037 0.000 0.218 144 A C 2.101 179.771 177.584 0.144 0.000 1.193 144 A CA 1.819 53.961 52.037 0.175 0.000 0.629 144 A CB -0.763 18.345 19.000 0.180 0.000 0.826 144 A HN 0.505 nan 8.150 nan 0.000 0.447 145 I N -0.375 120.310 120.570 0.192 0.000 2.264 145 I HA -0.236 3.912 4.170 -0.037 0.000 0.248 145 I C 2.608 178.872 176.117 0.245 0.000 1.111 145 I CA 1.739 63.196 61.300 0.262 0.000 1.382 145 I CB -0.648 37.571 38.000 0.365 0.000 1.060 145 I HN 0.271 nan 8.210 nan 0.000 0.418 146 T N 0.754 115.418 114.554 0.184 0.000 2.622 146 T HA -0.236 4.092 4.350 -0.037 0.000 0.266 146 T C 2.109 176.877 174.700 0.115 0.000 1.047 146 T CA 1.683 63.872 62.100 0.148 0.000 1.159 146 T CB -0.514 68.424 68.868 0.116 0.000 0.863 146 T HN 0.494 nan 8.240 nan 0.000 0.422 147 A N 0.962 123.850 122.820 0.113 0.000 2.032 147 A HA -0.055 4.243 4.320 -0.037 0.000 0.221 147 A C 2.222 179.875 177.584 0.115 0.000 1.165 147 A CA 1.286 53.400 52.037 0.127 0.000 0.645 147 A CB -0.923 18.141 19.000 0.106 0.000 0.807 147 A HN 0.527 nan 8.150 nan 0.000 0.453 148 L N -0.321 120.893 121.223 -0.015 0.000 2.376 148 L HA -0.148 4.169 4.340 -0.037 0.000 0.219 148 L C 2.218 178.805 176.870 -0.472 0.000 1.133 148 L CA 1.061 55.777 54.840 -0.207 0.000 0.816 148 L CB -0.642 41.264 42.059 -0.256 0.000 0.933 148 L HN 0.752 nan 8.230 nan 0.000 0.449 149 N N -0.714 117.802 118.700 -0.306 0.000 2.322 149 N HA -0.266 4.452 4.740 -0.037 0.000 0.189 149 N C 1.790 177.190 175.510 -0.182 0.000 1.012 149 N CA 1.296 54.193 53.050 -0.255 0.000 0.880 149 N CB -0.134 38.367 38.487 0.024 0.000 0.967 149 N HN 0.046 nan 8.380 nan 0.000 0.439 150 S N -0.202 115.427 115.700 -0.118 0.000 2.428 150 S HA -0.164 4.283 4.470 -0.037 0.000 0.240 150 S C 1.166 175.712 174.600 -0.091 0.000 1.036 150 S CA 1.323 59.472 58.200 -0.086 0.000 1.009 150 S CB -0.282 62.900 63.200 -0.030 0.000 0.803 150 S HN 0.518 nan 8.310 nan 0.000 0.486 151 E N 0.263 120.363 120.200 -0.166 0.000 2.481 151 E HA 0.151 4.479 4.350 -0.037 0.000 0.198 151 E C 0.340 176.894 176.600 -0.076 0.000 1.027 151 E CA -0.112 56.205 56.400 -0.137 0.000 0.900 151 E CB 0.310 29.903 29.700 -0.179 0.000 0.993 151 E HN 0.228 nan 8.360 nan 0.000 0.482 152 S N 2.065 117.730 115.700 -0.058 0.000 2.555 152 S HA -0.005 4.443 4.470 -0.037 0.000 0.293 152 S C 1.064 175.747 174.600 0.138 0.000 1.248 152 S CA -0.284 58.011 58.200 0.158 0.000 1.096 152 S CB 0.162 63.512 63.200 0.251 0.000 0.881 152 S HN 0.096 nan 8.310 nan 0.000 0.498 153 N N 4.081 122.890 118.700 0.181 0.000 2.216 153 N HA -0.066 4.652 4.740 -0.037 0.000 0.183 153 N C 1.185 176.782 175.510 0.144 0.000 1.017 153 N CA 0.972 54.100 53.050 0.131 0.000 0.861 153 N CB -0.468 38.095 38.487 0.126 0.000 0.986 153 N HN 0.774 nan 8.380 nan 0.000 0.428 154 F N 1.722 121.714 119.950 0.071 0.000 2.186 154 F HA 0.031 4.536 4.527 -0.037 0.000 0.299 154 F C 2.132 177.970 175.800 0.064 0.000 1.090 154 F CA 1.041 59.072 58.000 0.050 0.000 1.307 154 F CB -0.254 38.758 39.000 0.020 0.000 1.019 154 F HN 0.010 nan 8.300 nan 0.000 0.489 155 A N 0.563 123.402 122.820 0.033 0.000 1.933 155 A HA -0.215 4.083 4.320 -0.037 0.000 0.218 155 A C 2.315 179.862 177.584 -0.061 0.000 1.175 155 A CA 1.868 53.881 52.037 -0.039 0.000 0.628 155 A CB -0.812 18.223 19.000 0.058 0.000 0.814 155 A HN 0.483 nan 8.150 nan 0.000 0.444 156 R N -0.628 119.852 120.500 -0.034 0.000 2.073 156 R HA 0.040 4.357 4.340 -0.037 0.000 0.229 156 R C 2.291 178.557 176.300 -0.056 0.000 1.120 156 R CA 1.335 57.418 56.100 -0.028 0.000 0.967 156 R CB -0.399 29.896 30.300 -0.009 0.000 0.862 156 R HN 0.408 nan 8.270 nan 0.000 0.436 157 A N -0.190 122.577 122.820 -0.089 0.000 1.933 157 A HA -0.204 4.094 4.320 -0.037 0.000 0.218 157 A C 1.991 179.487 177.584 -0.146 0.000 1.175 157 A CA 1.272 53.249 52.037 -0.100 0.000 0.628 157 A CB -0.869 18.089 19.000 -0.070 0.000 0.814 157 A HN 0.578 nan 8.150 nan 0.000 0.444 158 Y N 0.679 120.764 120.300 -0.359 0.000 2.097 158 Y HA -0.156 4.377 4.550 -0.028 0.000 0.282 158 Y C 2.690 178.493 175.900 -0.161 0.000 1.152 158 Y CA 1.487 59.385 58.100 -0.336 0.000 1.136 158 Y CB -0.589 37.512 38.460 -0.598 0.000 0.975 158 Y HN 0.304 nan 8.280 nan 0.000 0.498 159 A N -0.016 122.838 122.820 0.055 0.000 1.978 159 A HA -0.219 4.079 4.320 -0.037 0.000 0.220 159 A C 1.995 179.546 177.584 -0.055 0.000 1.170 159 A CA 1.964 54.020 52.037 0.032 0.000 0.636 159 A CB -0.685 18.335 19.000 0.033 0.000 0.810 159 A HN 0.670 nan 8.150 nan 0.000 0.448 160 E N -1.826 118.324 120.200 -0.083 0.000 2.358 160 E HA 0.219 4.547 4.350 -0.037 0.000 0.195 160 E C 1.068 177.596 176.600 -0.120 0.000 1.010 160 E CA 0.369 56.719 56.400 -0.084 0.000 0.856 160 E CB -0.086 29.577 29.700 -0.061 0.000 0.795 160 E HN 0.768 nan 8.360 nan 0.000 0.504 161 G N 1.770 110.447 108.800 -0.205 0.000 2.140 161 G HA2 -0.240 3.698 3.960 -0.037 0.000 0.211 161 G HA3 -0.240 3.698 3.960 -0.037 0.000 0.211 161 G C 0.245 175.041 174.900 -0.172 0.000 1.013 161 G CA 0.075 45.041 45.100 -0.223 0.000 0.705 161 G HN 0.260 nan 8.290 nan 0.000 0.508 162 I N -1.227 119.256 120.570 -0.146 0.000 2.813 162 I HA 0.524 4.672 4.170 -0.037 0.000 0.287 162 I C 1.118 177.180 176.117 -0.092 0.000 1.196 162 I CA -1.148 60.103 61.300 -0.080 0.000 1.421 162 I CB 0.377 38.371 38.000 -0.010 0.000 1.365 162 I HN 0.026 nan 8.210 nan 0.000 0.591 163 L N 5.428 126.586 121.223 -0.110 0.000 2.485 163 L HA 0.100 4.418 4.340 -0.037 0.000 0.275 163 L C 1.433 178.104 176.870 -0.332 0.000 1.207 163 L CA 0.404 55.149 54.840 -0.158 0.000 0.855 163 L CB 0.406 42.398 42.059 -0.113 0.000 1.114 163 L HN 0.744 nan 8.230 nan 0.000 0.485 164 R N 1.748 121.950 120.500 -0.497 0.000 2.127 164 R HA -0.144 4.174 4.340 -0.037 0.000 0.238 164 R C 1.705 177.561 176.300 -0.741 0.000 1.134 164 R CA 1.602 57.038 56.100 -1.107 0.000 0.975 164 R CB -0.804 29.136 30.300 -0.600 0.000 0.865 164 R HN 0.754 nan 8.270 nan 0.000 0.447 165 T N 0.885 115.255 114.554 -0.307 0.000 2.822 165 T HA -0.128 4.199 4.350 -0.037 0.000 0.270 165 T C 1.321 176.003 174.700 -0.030 0.000 1.064 165 T CA 1.384 63.424 62.100 -0.100 0.000 1.131 165 T CB -0.053 68.780 68.868 -0.059 0.000 0.858 165 T HN 0.287 nan 8.240 nan 0.000 0.483 166 K N -0.455 119.880 120.400 -0.108 0.000 2.374 166 K HA 0.105 4.402 4.320 -0.037 0.000 0.196 166 K C 1.263 177.853 176.600 -0.016 0.000 1.023 166 K CA -0.156 56.069 56.287 -0.104 0.000 1.103 166 K CB 0.152 32.588 32.500 -0.107 0.000 0.848 166 K HN 0.317 nan 8.250 nan 0.000 0.528 167 Y N 1.704 122.056 120.300 0.087 0.000 2.030 167 Y HA -0.347 4.185 4.550 -0.031 0.000 0.272 167 Y C 2.217 178.187 175.900 0.118 0.000 1.185 167 Y CA 1.162 59.413 58.100 0.252 0.000 1.120 167 Y CB -1.304 37.365 38.460 0.348 0.000 0.955 167 Y HN 0.396 nan 8.280 nan 0.000 0.495 168 W N 1.504 122.927 121.300 0.206 0.000 2.313 168 W HA -0.236 4.399 4.660 -0.041 0.000 0.293 168 W C 1.250 177.805 176.519 0.059 0.000 1.216 168 W CA 1.617 58.980 57.345 0.030 0.000 1.223 168 W CB -0.876 28.520 29.460 -0.108 0.000 1.138 168 W HN 0.281 nan 8.180 nan 0.000 0.535 169 E N 0.697 120.338 120.200 -0.931 0.000 2.072 169 E HA -0.211 4.117 4.350 -0.037 0.000 0.191 169 E C 2.170 178.635 176.600 -0.226 0.000 0.985 169 E CA 1.873 57.690 56.400 -0.971 0.000 0.801 169 E CB -0.401 28.699 29.700 -0.999 0.000 0.750 169 E HN 0.244 nan 8.360 nan 0.000 0.452 170 M N 0.100 119.691 119.600 -0.014 0.000 2.334 170 M HA -0.067 4.390 4.480 -0.037 0.000 0.266 170 M C 2.172 178.584 176.300 0.187 0.000 1.082 170 M CA 0.683 56.077 55.300 0.157 0.000 1.141 170 M CB 0.176 32.943 32.600 0.278 0.000 1.380 170 M HN -0.067 nan 8.290 nan 0.000 0.440 171 V N -0.738 119.250 119.914 0.123 0.000 2.343 171 V HA -0.295 3.803 4.120 -0.037 0.000 0.247 171 V C 2.176 178.305 176.094 0.058 0.000 1.051 171 V CA 1.945 64.234 62.300 -0.018 0.000 1.036 171 V CB -0.847 30.891 31.823 -0.141 0.000 0.654 171 V HN 0.514 nan 8.190 nan 0.000 0.451 172 Y N 1.242 121.563 120.300 0.036 0.000 2.128 172 Y HA -0.228 4.300 4.550 -0.037 0.000 0.284 172 Y C 2.621 178.561 175.900 0.067 0.000 1.154 172 Y CA 2.055 60.207 58.100 0.087 0.000 1.149 172 Y CB -0.090 38.475 38.460 0.176 0.000 0.976 172 Y HN 0.259 nan 8.280 nan 0.000 0.505 173 E N 0.048 120.326 120.200 0.130 0.000 2.077 173 E HA -0.202 4.126 4.350 -0.037 0.000 0.193 173 E C 2.472 179.036 176.600 -0.059 0.000 0.989 173 E CA 1.516 57.932 56.400 0.026 0.000 0.800 173 E CB -0.655 29.117 29.700 0.120 0.000 0.746 173 E HN 0.598 nan 8.360 nan 0.000 0.452 174 S N 0.879 116.571 115.700 -0.013 0.000 2.428 174 S HA 0.012 4.460 4.470 -0.037 0.000 0.230 174 S C 2.211 176.656 174.600 -0.258 0.000 1.014 174 S CA 0.966 59.133 58.200 -0.056 0.000 0.957 174 S CB -0.009 63.251 63.200 0.101 0.000 0.784 174 S HN 0.230 nan 8.310 nan 0.000 0.499 175 A N 2.567 125.245 122.820 -0.237 0.000 1.877 175 A HA 0.071 4.369 4.320 -0.037 0.000 0.216 175 A C 2.431 179.797 177.584 -0.364 0.000 1.186 175 A CA 1.693 53.562 52.037 -0.281 0.000 0.620 175 A CB -0.656 18.263 19.000 -0.135 0.000 0.822 175 A HN 0.560 nan 8.150 nan 0.000 0.443 176 M N -0.229 119.153 119.600 -0.362 0.000 2.132 176 M HA -0.122 4.336 4.480 -0.037 0.000 0.263 176 M C 1.469 177.562 176.300 -0.344 0.000 1.065 176 M CA 1.477 56.564 55.300 -0.356 0.000 1.122 176 M CB -1.454 30.972 32.600 -0.290 0.000 1.365 176 M HN 0.306 nan 8.290 nan 0.000 0.411 177 D N 0.850 121.113 120.400 -0.228 0.000 2.097 177 D HA -0.128 4.489 4.640 -0.037 0.000 0.195 177 D C 2.002 178.186 176.300 -0.194 0.000 0.989 177 D CA 0.911 54.828 54.000 -0.140 0.000 0.827 177 D CB -0.395 40.406 40.800 0.001 0.000 0.966 177 D HN 0.176 nan 8.370 nan 0.000 0.456 178 L N 0.744 121.777 121.223 -0.315 0.000 2.017 178 L HA -0.086 4.231 4.340 -0.037 0.000 0.208 178 L C 2.090 178.683 176.870 -0.462 0.000 1.073 178 L CA 1.382 55.976 54.840 -0.410 0.000 0.745 178 L CB -0.807 40.820 42.059 -0.719 0.000 0.894 178 L HN -0.009 nan 8.230 nan 0.000 0.432 179 I N -0.045 120.136 120.570 -0.649 0.000 2.208 179 I HA -0.325 3.823 4.170 -0.037 0.000 0.245 179 I C 2.594 178.285 176.117 -0.710 0.000 1.097 179 I CA 1.478 62.250 61.300 -0.880 0.000 1.363 179 I CB -0.611 36.461 38.000 -1.547 0.000 1.051 179 I HN 0.383 nan 8.210 nan 0.000 0.413 180 A N 0.347 122.764 122.820 -0.670 0.000 1.933 180 A HA -0.226 4.072 4.320 -0.037 0.000 0.218 180 A C 2.275 179.804 177.584 -0.092 0.000 1.175 180 A CA 1.724 53.590 52.037 -0.286 0.000 0.628 180 A CB -0.403 18.473 19.000 -0.207 0.000 0.814 180 A HN 0.375 nan 8.150 nan 0.000 0.444 181 K N -0.542 119.787 120.400 -0.118 0.000 2.243 181 K HA 0.203 4.501 4.320 -0.037 0.000 0.201 181 K C 1.729 178.290 176.600 -0.064 0.000 1.051 181 K CA 0.410 56.666 56.287 -0.052 0.000 0.970 181 K CB -0.255 32.245 32.500 -0.000 0.000 0.755 181 K HN 0.397 nan 8.250 nan 0.000 0.465 182 L N 1.505 122.660 121.223 -0.112 0.000 1.991 182 L HA -0.231 4.086 4.340 -0.037 0.000 0.221 182 L C -0.805 175.936 176.870 -0.214 0.000 1.079 182 L CA 1.898 56.661 54.840 -0.129 0.000 0.778 182 L CB -1.209 40.752 42.059 -0.164 0.000 0.893 182 L HN 0.149 nan 8.230 nan 0.000 0.437 183 P HA -0.097 nan 4.420 nan 0.000 0.222 183 P C 1.602 178.823 177.300 -0.133 0.000 1.147 183 P CA 1.242 63.936 63.100 -0.676 0.000 0.790 183 P CB -0.287 30.741 31.700 -1.119 0.000 0.780 184 C N -0.989 118.271 119.300 -0.066 0.000 2.466 184 C HA -0.048 4.389 4.460 -0.037 0.000 0.278 184 C C 2.882 177.914 174.990 0.070 0.000 1.288 184 C CA 0.465 59.499 59.018 0.027 0.000 1.722 184 C CB -1.474 26.275 27.740 0.015 0.000 2.017 184 C HN 0.109 nan 8.230 nan 0.000 0.488 185 V N 1.759 121.707 119.914 0.058 0.000 2.295 185 V HA -0.203 3.895 4.120 -0.037 0.000 0.246 185 V C 2.769 178.966 176.094 0.171 0.000 1.049 185 V CA 2.302 64.661 62.300 0.098 0.000 1.024 185 V CB -1.392 30.487 31.823 0.093 0.000 0.648 185 V HN 0.587 nan 8.190 nan 0.000 0.447 186 A N 0.011 122.944 122.820 0.190 0.000 1.902 186 A HA -0.082 4.216 4.320 -0.037 0.000 0.217 186 A C 2.402 180.286 177.584 0.501 0.000 1.181 186 A CA 2.083 54.326 52.037 0.343 0.000 0.623 186 A CB -0.757 18.422 19.000 0.299 0.000 0.818 186 A HN 0.571 nan 8.150 nan 0.000 0.443 187 A N -0.442 122.637 122.820 0.432 0.000 1.930 187 A HA -0.112 4.186 4.320 -0.037 0.000 0.217 187 A C 2.108 179.840 177.584 0.247 0.000 1.175 187 A CA 1.884 54.129 52.037 0.347 0.000 0.627 187 A CB -0.398 18.776 19.000 0.289 0.000 0.815 187 A HN 0.530 nan 8.150 nan 0.000 0.443 188 K N -0.203 120.313 120.400 0.193 0.000 2.097 188 K HA -0.045 4.253 4.320 -0.037 0.000 0.206 188 K C 1.709 178.382 176.600 0.122 0.000 1.049 188 K CA 1.409 57.772 56.287 0.126 0.000 0.933 188 K CB -0.289 32.264 32.500 0.089 0.000 0.717 188 K HN 0.532 nan 8.250 nan 0.000 0.442 189 I N -0.128 120.556 120.570 0.190 0.000 2.315 189 I HA -0.271 3.877 4.170 -0.037 0.000 0.248 189 I C 2.102 178.250 176.117 0.052 0.000 1.117 189 I CA 1.116 62.514 61.300 0.163 0.000 1.404 189 I CB -0.298 37.873 38.000 0.286 0.000 1.071 189 I HN 0.223 nan 8.210 nan 0.000 0.419 190 Y N 1.576 121.859 120.300 -0.028 0.000 2.200 190 Y HA -0.247 4.280 4.550 -0.039 0.000 0.290 190 Y C 2.678 178.467 175.900 -0.185 0.000 1.137 190 Y CA 1.494 59.433 58.100 -0.267 0.000 1.163 190 Y CB -0.062 38.140 38.460 -0.429 0.000 0.988 190 Y HN -0.078 nan 8.280 nan 0.000 0.518 191 R N 0.639 121.177 120.500 0.063 0.000 2.066 191 R HA -0.126 4.192 4.340 -0.037 0.000 0.232 191 R C 1.987 178.223 176.300 -0.106 0.000 1.131 191 R CA 1.987 58.092 56.100 0.007 0.000 0.955 191 R CB -0.722 29.614 30.300 0.060 0.000 0.851 191 R HN 0.510 nan 8.270 nan 0.000 0.432 192 N N -0.573 118.061 118.700 -0.110 0.000 2.025 192 N HA -0.182 4.536 4.740 -0.037 0.000 0.194 192 N C 1.235 176.605 175.510 -0.233 0.000 1.044 192 N CA 1.105 54.078 53.050 -0.128 0.000 0.851 192 N CB -0.130 38.314 38.487 -0.072 0.000 1.036 192 N HN 0.007 nan 8.380 nan 0.000 0.422 193 L N -0.073 120.893 121.223 -0.427 0.000 2.044 193 L HA -0.094 4.224 4.340 -0.037 0.000 0.205 193 L C 1.098 177.540 176.870 -0.714 0.000 1.075 193 L CA 1.747 56.179 54.840 -0.679 0.000 0.747 193 L CB -0.723 40.631 42.059 -1.174 0.000 0.903 193 L HN 0.285 nan 8.230 nan 0.000 0.435 194 Y N -1.529 118.554 120.300 -0.361 0.000 2.444 194 Y HA 0.307 4.834 4.550 -0.039 0.000 0.249 194 Y C 0.878 176.605 175.900 -0.290 0.000 1.134 194 Y CA -0.423 57.431 58.100 -0.411 0.000 1.261 194 Y CB 0.171 38.196 38.460 -0.726 0.000 1.143 194 Y HN -0.025 nan 8.280 nan 0.000 0.523 195 R N 0.343 120.759 120.500 -0.141 0.000 2.635 195 R HA 0.433 4.751 4.340 -0.037 0.000 0.393 195 R C -0.107 176.151 176.300 -0.069 0.000 1.070 195 R CA -0.378 55.675 56.100 -0.079 0.000 1.118 195 R CB -0.078 30.195 30.300 -0.045 0.000 1.341 195 R HN 0.077 nan 8.270 nan 0.000 0.628 196 A N 0.501 123.273 122.820 -0.079 0.000 2.573 196 A HA 0.352 4.650 4.320 -0.037 0.000 0.250 196 A C 1.399 178.957 177.584 -0.045 0.000 1.049 196 A CA 1.586 53.585 52.037 -0.064 0.000 0.767 196 A CB -0.328 18.635 19.000 -0.062 0.000 0.965 196 A HN 0.783 nan 8.150 nan 0.000 0.514 197 G N 1.484 110.262 108.800 -0.037 0.000 2.278 197 G HA2 -0.122 3.816 3.960 -0.037 0.000 0.210 197 G HA3 -0.122 3.816 3.960 -0.037 0.000 0.210 197 G C 0.671 175.556 174.900 -0.024 0.000 1.000 197 G CA 0.628 45.711 45.100 -0.029 0.000 0.635 197 G HN 2.084 nan 8.290 nan 0.000 0.495 198 S N -0.299 115.386 115.700 -0.025 0.000 2.686 198 S HA 0.806 5.253 4.470 -0.037 0.000 0.270 198 S C 0.139 174.733 174.600 -0.009 0.000 1.194 198 S CA 0.637 58.826 58.200 -0.018 0.000 0.990 198 S CB 1.993 65.180 63.200 -0.021 0.000 1.029 198 S HN 1.790 nan 8.310 nan 0.000 0.560 199 S N -0.789 114.910 115.700 -0.002 0.000 2.549 199 S HA 0.391 4.839 4.470 -0.037 0.000 0.280 199 S C 0.877 175.489 174.600 0.019 0.000 1.109 199 S CA -0.634 57.570 58.200 0.007 0.000 0.905 199 S CB 0.811 64.013 63.200 0.003 0.000 1.081 199 S HN 1.049 nan 8.310 nan 0.000 0.477 200 I N 1.713 122.301 120.570 0.030 0.000 2.530 200 I HA 0.320 4.468 4.170 -0.037 0.000 0.257 200 I C 1.279 177.419 176.117 0.038 0.000 1.179 200 I CA 0.902 62.230 61.300 0.046 0.000 1.440 200 I CB -1.307 36.733 38.000 0.068 0.000 1.087 200 I HN 1.055 nan 8.210 nan 0.000 0.440 201 G N 0.915 109.730 108.800 0.025 0.000 2.642 201 G HA2 0.021 3.959 3.960 -0.037 0.000 0.231 201 G HA3 0.021 3.959 3.960 -0.037 0.000 0.231 201 G C -0.363 174.550 174.900 0.022 0.000 1.338 201 G CA -0.193 44.919 45.100 0.020 0.000 0.883 201 G HN 1.080 nan 8.290 nan 0.000 0.570 202 A N -0.892 121.939 122.820 0.018 0.000 2.325 202 A HA 0.809 5.107 4.320 -0.037 0.000 0.333 202 A C 0.176 177.771 177.584 0.019 0.000 1.155 202 A CA -0.458 51.589 52.037 0.016 0.000 0.814 202 A CB 1.045 20.050 19.000 0.009 0.000 1.206 202 A HN 1.161 nan 8.150 nan 0.000 0.482 203 I N 1.450 122.033 120.570 0.021 0.000 2.428 203 I HA 0.174 4.322 4.170 -0.037 0.000 0.289 203 I C -0.555 175.569 176.117 0.012 0.000 1.019 203 I CA -0.062 61.253 61.300 0.025 0.000 1.351 203 I CB 1.246 39.269 38.000 0.039 0.000 1.412 203 I HN 0.707 nan 8.210 nan 0.000 0.513 204 D N 4.445 124.845 120.400 0.001 0.000 2.381 204 D HA 0.173 4.791 4.640 -0.037 0.000 0.235 204 D C 0.628 176.923 176.300 -0.008 0.000 1.068 204 D CA -0.494 53.497 54.000 -0.015 0.000 0.832 204 D CB 1.607 42.381 40.800 -0.044 0.000 1.101 204 D HN 0.413 nan 8.370 nan 0.000 0.515 205 S N 3.113 118.811 115.700 -0.003 0.000 2.493 205 S HA -0.163 4.284 4.470 -0.037 0.000 0.243 205 S C 1.266 175.862 174.600 -0.008 0.000 0.991 205 S CA 0.897 59.096 58.200 -0.002 0.000 0.957 205 S CB -0.036 63.160 63.200 -0.006 0.000 0.756 205 S HN 0.519 nan 8.310 nan 0.000 0.521 206 K N 0.527 120.917 120.400 -0.017 0.000 2.379 206 K HA 0.288 4.586 4.320 -0.037 0.000 0.194 206 K C 0.244 176.831 176.600 -0.022 0.000 1.031 206 K CA 0.182 56.458 56.287 -0.018 0.000 1.037 206 K CB 0.018 32.508 32.500 -0.017 0.000 0.824 206 K HN 0.325 nan 8.250 nan 0.000 0.516 207 L N 1.502 122.704 121.223 -0.036 0.000 2.387 207 L HA 0.245 4.563 4.340 -0.037 0.000 0.266 207 L C 0.228 177.138 176.870 0.066 0.000 1.059 207 L CA -1.257 53.564 54.840 -0.032 0.000 0.801 207 L CB 0.553 42.484 42.059 -0.214 0.000 1.223 207 L HN 0.164 nan 8.230 nan 0.000 0.456 208 D N -0.795 119.685 120.400 0.133 0.000 2.339 208 D HA -0.082 4.535 4.640 -0.037 0.000 0.245 208 D C 0.669 177.147 176.300 0.297 0.000 1.115 208 D CA -0.535 53.584 54.000 0.198 0.000 0.917 208 D CB 1.246 42.158 40.800 0.187 0.000 1.192 208 D HN 0.669 nan 8.370 nan 0.000 0.428 209 W N 2.442 123.823 121.300 0.135 0.000 2.290 209 W HA -0.310 4.324 4.660 -0.042 0.000 0.323 209 W C 2.346 178.969 176.519 0.175 0.000 1.260 209 W CA 2.672 60.117 57.345 0.168 0.000 1.266 209 W CB -0.653 28.979 29.460 0.286 0.000 1.149 209 W HN 0.425 nan 8.180 nan 0.000 0.482 210 S N -1.593 114.246 115.700 0.231 0.000 2.365 210 S HA -0.350 4.097 4.470 -0.037 0.000 0.225 210 S C 1.635 176.302 174.600 0.110 0.000 1.039 210 S CA 1.741 59.989 58.200 0.079 0.000 1.033 210 S CB -0.990 62.261 63.200 0.086 0.000 0.887 210 S HN 0.589 nan 8.310 nan 0.000 0.447 211 H N 0.850 119.951 119.070 0.052 0.000 2.321 211 H HA -0.014 4.519 4.556 -0.038 0.000 0.300 211 H C 2.090 177.453 175.328 0.058 0.000 1.087 211 H CA 1.514 57.589 56.048 0.045 0.000 1.319 211 H CB -0.083 29.711 29.762 0.053 0.000 1.379 211 H HN 0.398 nan 8.280 nan 0.000 0.501 212 N N -0.597 118.232 118.700 0.216 0.000 2.309 212 N HA -0.145 4.573 4.740 -0.037 0.000 0.182 212 N C 1.432 177.038 175.510 0.160 0.000 1.018 212 N CA 0.542 53.667 53.050 0.125 0.000 0.876 212 N CB -0.026 38.514 38.487 0.087 0.000 0.972 212 N HN 0.215 nan 8.380 nan 0.000 0.434 213 F N 1.921 121.818 119.950 -0.088 0.000 2.084 213 F HA -0.138 4.367 4.527 -0.037 0.000 0.296 213 F C 2.639 178.413 175.800 -0.044 0.000 1.111 213 F CA 1.547 59.451 58.000 -0.161 0.000 1.224 213 F CB -1.204 37.581 39.000 -0.358 0.000 0.991 213 F HN 0.046 nan 8.300 nan 0.000 0.471 214 T N -2.160 112.411 114.554 0.027 0.000 2.833 214 T HA -0.191 4.136 4.350 -0.037 0.000 0.269 214 T C 1.844 176.621 174.700 0.128 0.000 1.054 214 T CA 1.696 63.812 62.100 0.026 0.000 1.135 214 T CB -1.020 67.895 68.868 0.078 0.000 0.869 214 T HN 0.413 nan 8.240 nan 0.000 0.466 215 N N 0.616 119.412 118.700 0.161 0.000 2.188 215 N HA 0.064 4.782 4.740 -0.037 0.000 0.184 215 N C 2.016 177.577 175.510 0.086 0.000 1.018 215 N CA 1.170 54.300 53.050 0.135 0.000 0.858 215 N CB -0.237 38.329 38.487 0.131 0.000 0.989 215 N HN 0.387 nan 8.380 nan 0.000 0.426 216 M N 0.366 120.024 119.600 0.097 0.000 2.319 216 M HA -0.069 4.389 4.480 -0.037 0.000 0.265 216 M C 1.581 177.920 176.300 0.065 0.000 1.068 216 M CA 1.070 56.427 55.300 0.096 0.000 1.118 216 M CB -0.056 32.637 32.600 0.155 0.000 1.395 216 M HN 0.174 nan 8.290 nan 0.000 0.435 217 L N -0.816 120.408 121.223 0.001 0.000 2.341 217 L HA 0.124 4.442 4.340 -0.037 0.000 0.214 217 L C 1.323 178.194 176.870 0.001 0.000 1.115 217 L CA 0.542 55.343 54.840 -0.064 0.000 0.820 217 L CB -0.345 41.551 42.059 -0.272 0.000 0.944 217 L HN 0.558 nan 8.230 nan 0.000 0.452 218 G N -1.041 107.763 108.800 0.006 0.000 2.140 218 G HA2 -0.275 3.662 3.960 -0.037 0.000 0.211 218 G HA3 -0.275 3.662 3.960 -0.037 0.000 0.211 218 G C -0.299 174.423 174.900 -0.297 0.000 1.013 218 G CA -0.623 44.408 45.100 -0.115 0.000 0.705 218 G HN 0.203 nan 8.290 nan 0.000 0.508 219 Y N 0.136 120.372 120.300 -0.106 0.000 2.342 219 Y HA 0.513 5.041 4.550 -0.037 0.000 0.334 219 Y C 1.778 177.658 175.900 -0.035 0.000 1.067 219 Y CA 0.362 58.371 58.100 -0.151 0.000 1.128 219 Y CB 1.997 40.266 38.460 -0.319 0.000 1.200 219 Y HN 0.237 nan 8.280 nan 0.000 0.464 220 T N -2.513 112.086 114.554 0.074 0.000 3.023 220 T HA -0.000 4.327 4.350 -0.037 0.000 0.249 220 T C 0.393 175.148 174.700 0.092 0.000 1.050 220 T CA -0.065 62.079 62.100 0.074 0.000 1.088 220 T CB -0.119 68.766 68.868 0.027 0.000 0.946 220 T HN 0.531 nan 8.240 nan 0.000 0.480 221 D N 1.854 122.327 120.400 0.123 0.000 2.570 221 D HA 0.176 4.793 4.640 -0.037 0.000 0.243 221 D C 1.480 177.831 176.300 0.086 0.000 1.171 221 D CA 0.565 54.643 54.000 0.130 0.000 0.879 221 D CB 1.136 42.063 40.800 0.212 0.000 1.143 221 D HN 0.377 nan 8.370 nan 0.000 0.511 222 A N 5.079 127.928 122.820 0.049 0.000 1.917 222 A HA -0.254 4.044 4.320 -0.037 0.000 0.219 222 A C 1.964 179.523 177.584 -0.041 0.000 1.182 222 A CA 1.293 53.326 52.037 -0.006 0.000 0.633 222 A CB -0.292 18.715 19.000 0.012 0.000 0.819 222 A HN 0.626 nan 8.150 nan 0.000 0.448 223 Q N -1.824 117.975 119.800 -0.002 0.000 2.167 223 Q HA -0.112 4.206 4.340 -0.037 0.000 0.202 223 Q C 1.800 177.606 176.000 -0.322 0.000 0.970 223 Q CA 1.079 56.830 55.803 -0.086 0.000 0.855 223 Q CB -0.491 28.283 28.738 0.060 0.000 0.911 223 Q HN 0.733 nan 8.270 nan 0.000 0.438 224 F N 1.527 121.161 119.950 -0.528 0.000 2.126 224 F HA -0.221 4.283 4.527 -0.038 0.000 0.299 224 F C 2.082 177.617 175.800 -0.442 0.000 1.096 224 F CA 1.754 59.336 58.000 -0.697 0.000 1.255 224 F CB -0.386 38.337 39.000 -0.462 0.000 0.997 224 F HN 0.031 nan 8.300 nan 0.000 0.479 225 T N 0.020 114.371 114.554 -0.339 0.000 2.720 225 T HA -0.192 4.135 4.350 -0.037 0.000 0.268 225 T C 1.803 176.307 174.700 -0.327 0.000 1.037 225 T CA 1.573 63.456 62.100 -0.362 0.000 1.144 225 T CB -0.315 68.347 68.868 -0.344 0.000 0.864 225 T HN 0.252 nan 8.240 nan 0.000 0.444 226 E N 0.818 120.874 120.200 -0.240 0.000 2.077 226 E HA -0.078 4.250 4.350 -0.037 0.000 0.193 226 E C 2.245 178.752 176.600 -0.156 0.000 0.989 226 E CA 0.657 56.983 56.400 -0.124 0.000 0.800 226 E CB -0.517 29.151 29.700 -0.052 0.000 0.746 226 E HN 0.303 nan 8.360 nan 0.000 0.452 227 L N 0.634 121.657 121.223 -0.333 0.000 1.989 227 L HA -0.207 4.110 4.340 -0.037 0.000 0.211 227 L C 2.451 179.010 176.870 -0.519 0.000 1.071 227 L CA 1.787 56.273 54.840 -0.589 0.000 0.749 227 L CB -0.619 40.971 42.059 -0.782 0.000 0.890 227 L HN 0.094 nan 8.230 nan 0.000 0.431 228 M N -0.484 118.736 119.600 -0.633 0.000 2.065 228 M HA -0.203 4.255 4.480 -0.037 0.000 0.259 228 M C 2.306 178.500 176.300 -0.177 0.000 1.069 228 M CA 1.776 56.779 55.300 -0.495 0.000 1.110 228 M CB -0.443 31.797 32.600 -0.599 0.000 1.328 228 M HN 0.209 nan 8.290 nan 0.000 0.405 229 R N -0.345 120.079 120.500 -0.126 0.000 2.103 229 R HA -0.200 4.118 4.340 -0.037 0.000 0.242 229 R C 2.229 178.547 176.300 0.031 0.000 1.142 229 R CA 1.931 58.035 56.100 0.007 0.000 0.960 229 R CB -1.718 28.591 30.300 0.015 0.000 0.858 229 R HN 0.419 nan 8.270 nan 0.000 0.439 230 L N 0.112 121.317 121.223 -0.031 0.000 2.056 230 L HA -0.154 4.164 4.340 -0.037 0.000 0.207 230 L C 2.416 179.293 176.870 0.011 0.000 1.078 230 L CA 1.472 56.299 54.840 -0.021 0.000 0.749 230 L CB -0.684 41.328 42.059 -0.078 0.000 0.901 230 L HN 0.045 nan 8.230 nan 0.000 0.433 231 Y N 0.212 120.415 120.300 -0.162 0.000 2.081 231 Y HA -0.279 4.247 4.550 -0.040 0.000 0.280 231 Y C 2.185 178.106 175.900 0.035 0.000 1.163 231 Y CA 2.315 60.347 58.100 -0.113 0.000 1.135 231 Y CB -0.479 37.801 38.460 -0.300 0.000 0.970 231 Y HN 0.195 nan 8.280 nan 0.000 0.498 232 L N -1.208 120.216 121.223 0.335 0.000 2.275 232 L HA -0.184 4.134 4.340 -0.037 0.000 0.215 232 L C 2.225 179.257 176.870 0.270 0.000 1.119 232 L CA 1.479 56.518 54.840 0.332 0.000 0.790 232 L CB -0.732 41.521 42.059 0.325 0.000 0.919 232 L HN 0.212 nan 8.230 nan 0.000 0.443 233 T N 0.481 115.144 114.554 0.182 0.000 2.852 233 T HA -0.047 4.281 4.350 -0.037 0.000 0.256 233 T C 1.858 176.591 174.700 0.055 0.000 1.038 233 T CA 1.290 63.452 62.100 0.104 0.000 1.141 233 T CB -0.067 68.843 68.868 0.070 0.000 0.869 233 T HN 0.453 nan 8.240 nan 0.000 0.439 234 I N -0.649 119.956 120.570 0.058 0.000 2.676 234 I HA -0.049 4.099 4.170 -0.037 0.000 0.259 234 I C 1.796 177.877 176.117 -0.060 0.000 1.194 234 I CA 1.582 62.889 61.300 0.011 0.000 1.473 234 I CB -0.439 37.501 38.000 -0.100 0.000 1.096 234 I HN 0.192 nan 8.210 nan 0.000 0.443 235 H N 0.271 119.290 119.070 -0.086 0.000 2.553 235 H HA 0.209 4.741 4.556 -0.040 0.000 0.265 235 H C 2.321 177.783 175.328 0.223 0.000 0.964 235 H CA 0.570 56.582 56.048 -0.059 0.000 1.156 235 H CB 0.174 29.751 29.762 -0.308 0.000 1.411 235 H HN 0.270 nan 8.280 nan 0.000 0.558 236 S N 0.035 115.899 115.700 0.273 0.000 2.435 236 S HA -0.228 4.219 4.470 -0.037 0.000 0.250 236 S C 0.647 175.451 174.600 0.341 0.000 1.065 236 S CA 2.169 60.516 58.200 0.245 0.000 1.243 236 S CB -0.190 63.012 63.200 0.002 0.000 1.158 236 S HN 0.541 nan 8.310 nan 0.000 0.430 237 D N -2.272 118.374 120.400 0.410 0.000 2.756 237 D HA 0.414 5.031 4.640 -0.037 0.000 0.226 237 D C -1.008 175.665 176.300 0.621 0.000 1.186 237 D CA -0.438 53.871 54.000 0.514 0.000 0.845 237 D CB 1.067 42.165 40.800 0.496 0.000 1.610 237 D HN 0.299 nan 8.370 nan 0.000 0.465 238 H N 2.905 122.160 119.070 0.308 0.000 2.695 238 H HA 0.186 4.718 4.556 -0.040 0.000 0.222 238 H C -0.366 174.996 175.328 0.057 0.000 1.412 238 H CA -0.093 56.070 56.048 0.192 0.000 1.347 238 H CB 0.438 30.328 29.762 0.215 0.000 1.858 238 H HN 0.750 nan 8.280 nan 0.000 0.519 239 E N -1.193 119.020 120.200 0.021 0.000 7.563 239 E HA -0.223 4.104 4.350 -0.037 0.000 0.162 239 E C 0.265 176.451 176.600 -0.690 0.000 1.472 239 E CA 1.056 57.353 56.400 -0.173 0.000 2.554 239 E CB -1.135 28.459 29.700 -0.178 0.000 1.647 239 E HN 0.440 nan 8.360 nan 0.000 0.440 240 G N -0.873 107.334 108.800 -0.988 0.000 2.744 240 G HA2 0.241 4.179 3.960 -0.037 0.000 0.211 240 G HA3 0.241 4.179 3.960 -0.037 0.000 0.211 240 G C 1.161 175.702 174.900 -0.598 0.000 1.146 240 G CA 0.505 44.818 45.100 -1.311 0.000 0.787 240 G HN 0.789 nan 8.290 nan 0.000 0.534 241 G N 0.814 109.368 108.800 -0.409 0.000 2.650 241 G HA2 -0.028 3.910 3.960 -0.037 0.000 0.214 241 G HA3 -0.028 3.910 3.960 -0.037 0.000 0.214 241 G C 0.749 175.540 174.900 -0.181 0.000 1.136 241 G CA 0.187 45.104 45.100 -0.306 0.000 0.789 241 G HN 0.627 nan 8.290 nan 0.000 0.536 242 N N -0.077 118.536 118.700 -0.144 0.000 2.479 242 N HA 0.147 4.865 4.740 -0.037 0.000 0.257 242 N C 1.139 176.540 175.510 -0.182 0.000 1.232 242 N CA -0.143 52.828 53.050 -0.133 0.000 0.920 242 N CB 1.382 39.894 38.487 0.041 0.000 1.105 242 N HN -0.156 nan 8.380 nan 0.000 0.444 243 V N 1.007 120.658 119.914 -0.437 0.000 2.313 243 V HA -0.353 3.744 4.120 -0.037 0.000 0.253 243 V C 2.427 178.442 176.094 -0.131 0.000 1.070 243 V CA 2.496 64.587 62.300 -0.349 0.000 1.057 243 V CB -1.314 30.177 31.823 -0.554 0.000 0.653 243 V HN 0.949 nan 8.190 nan 0.000 0.450 244 S N 0.724 116.430 115.700 0.009 0.000 2.348 244 S HA -0.054 4.393 4.470 -0.037 0.000 0.219 244 S C 2.147 176.818 174.600 0.119 0.000 1.033 244 S CA 1.146 59.419 58.200 0.123 0.000 0.974 244 S CB -0.553 62.743 63.200 0.160 0.000 0.868 244 S HN 0.592 nan 8.310 nan 0.000 0.459 245 A N 1.876 124.778 122.820 0.137 0.000 1.865 245 A HA -0.191 4.107 4.320 -0.037 0.000 0.217 245 A C 2.214 179.916 177.584 0.197 0.000 1.191 245 A CA 1.864 53.998 52.037 0.162 0.000 0.623 245 A CB -1.647 17.361 19.000 0.014 0.000 0.826 245 A HN 0.829 nan 8.150 nan 0.000 0.444 246 H N -0.962 118.097 119.070 -0.018 0.000 2.387 246 H HA -0.119 4.436 4.556 -0.000 0.000 0.299 246 H C 2.129 177.519 175.328 0.103 0.000 1.099 246 H CA 1.550 57.612 56.048 0.023 0.000 1.315 246 H CB 0.154 29.885 29.762 -0.051 0.000 1.380 246 H HN 0.471 nan 8.280 nan 0.000 0.513 247 T N -0.315 114.283 114.554 0.073 0.000 2.746 247 T HA -0.190 4.138 4.350 -0.037 0.000 0.267 247 T C 2.319 177.064 174.700 0.075 0.000 1.039 247 T CA 1.475 63.564 62.100 -0.019 0.000 1.142 247 T CB -0.348 68.492 68.868 -0.045 0.000 0.866 247 T HN 0.535 nan 8.240 nan 0.000 0.444 248 S N 0.920 116.709 115.700 0.148 0.000 2.402 248 S HA -0.188 4.260 4.470 -0.037 0.000 0.229 248 S C 1.874 176.607 174.600 0.222 0.000 1.021 248 S CA 1.516 59.822 58.200 0.176 0.000 0.974 248 S CB -0.624 62.713 63.200 0.228 0.000 0.800 248 S HN 0.734 nan 8.310 nan 0.000 0.484 249 H N 0.856 120.048 119.070 0.204 0.000 2.363 249 H HA 0.130 4.658 4.556 -0.047 0.000 0.301 249 H C 2.001 177.445 175.328 0.192 0.000 1.074 249 H CA 1.459 57.657 56.048 0.250 0.000 1.354 249 H CB -0.404 29.575 29.762 0.362 0.000 1.397 249 H HN 0.338 nan 8.280 nan 0.000 0.516 250 L N 0.150 121.503 121.223 0.217 0.000 1.994 250 L HA -0.109 4.209 4.340 -0.037 0.000 0.208 250 L C 2.193 179.072 176.870 0.015 0.000 1.071 250 L CA 1.494 56.378 54.840 0.073 0.000 0.745 250 L CB -0.904 41.129 42.059 -0.044 0.000 0.892 250 L HN 0.282 nan 8.230 nan 0.000 0.431 251 V N 0.142 120.067 119.914 0.020 0.000 2.358 251 V HA -0.139 3.959 4.120 -0.037 0.000 0.246 251 V C 2.611 178.705 176.094 0.000 0.000 1.047 251 V CA 1.612 63.918 62.300 0.010 0.000 1.035 251 V CB -1.483 30.351 31.823 0.017 0.000 0.658 251 V HN 0.631 nan 8.190 nan 0.000 0.452 252 G N 0.217 109.019 108.800 0.003 0.000 2.448 252 G HA2 -0.260 3.677 3.960 -0.037 0.000 0.219 252 G HA3 -0.260 3.677 3.960 -0.037 0.000 0.219 252 G C 1.820 176.684 174.900 -0.060 0.000 1.127 252 G CA 1.256 46.332 45.100 -0.039 0.000 0.766 252 G HN 0.648 nan 8.290 nan 0.000 0.552 253 S N 0.627 116.294 115.700 -0.055 0.000 2.442 253 S HA 0.215 4.663 4.470 -0.037 0.000 0.236 253 S C 2.284 176.888 174.600 0.006 0.000 1.007 253 S CA 1.275 59.456 58.200 -0.033 0.000 0.965 253 S CB -0.171 62.994 63.200 -0.058 0.000 0.773 253 S HN 0.532 nan 8.310 nan 0.000 0.504 254 A N 0.794 123.610 122.820 -0.007 0.000 2.218 254 A HA 0.601 4.899 4.320 -0.037 0.000 0.209 254 A C 1.272 178.839 177.584 -0.027 0.000 1.168 254 A CA 0.448 52.483 52.037 -0.003 0.000 0.804 254 A CB -0.642 18.353 19.000 -0.009 0.000 0.834 254 A HN 0.952 nan 8.150 nan 0.000 0.482 255 L N -2.277 118.924 121.223 -0.037 0.000 4.339 255 L HA -0.150 4.168 4.340 -0.037 0.000 0.405 255 L C 0.315 177.185 176.870 -0.001 0.000 0.854 255 L CA 0.002 54.812 54.840 -0.049 0.000 1.908 255 L CB -2.765 39.249 42.059 -0.075 0.000 1.652 255 L HN 0.114 nan 8.230 nan 0.000 0.560 256 S N 1.318 117.006 115.700 -0.019 0.000 2.549 256 S HA 0.284 4.732 4.470 -0.037 0.000 0.283 256 S C 0.559 175.189 174.600 0.050 0.000 1.320 256 S CA 0.167 58.380 58.200 0.021 0.000 1.058 256 S CB 0.831 64.041 63.200 0.017 0.000 0.882 256 S HN 0.473 nan 8.310 nan 0.000 0.498 257 D N 3.293 123.787 120.400 0.157 0.000 2.319 257 D HA 0.033 4.650 4.640 -0.037 0.000 0.235 257 D C -1.891 174.448 176.300 0.064 0.000 1.304 257 D CA -0.836 53.285 54.000 0.202 0.000 0.894 257 D CB -0.013 40.995 40.800 0.347 0.000 1.183 257 D HN 0.147 nan 8.370 nan 0.000 0.472 258 P HA -0.079 nan 4.420 nan 0.000 0.223 258 P C 0.680 177.933 177.300 -0.078 0.000 1.151 258 P CA 1.099 64.139 63.100 -0.100 0.000 0.787 258 P CB -0.121 31.454 31.700 -0.208 0.000 0.788 259 Y N -0.437 119.904 120.300 0.068 0.000 2.133 259 Y HA -0.109 4.415 4.550 -0.044 0.000 0.287 259 Y C 2.395 178.376 175.900 0.135 0.000 1.134 259 Y CA 1.109 59.270 58.100 0.103 0.000 1.133 259 Y CB -1.335 37.173 38.460 0.080 0.000 0.987 259 Y HN -0.210 nan 8.280 nan 0.000 0.502 260 L N -0.397 120.986 121.223 0.266 0.000 2.042 260 L HA -0.249 4.069 4.340 -0.037 0.000 0.210 260 L C 2.478 179.424 176.870 0.127 0.000 1.076 260 L CA 1.777 56.716 54.840 0.165 0.000 0.749 260 L CB -0.940 41.188 42.059 0.116 0.000 0.893 260 L HN 0.309 nan 8.230 nan 0.000 0.432 261 S N -0.386 115.385 115.700 0.119 0.000 2.383 261 S HA -0.196 4.251 4.470 -0.037 0.000 0.227 261 S C 1.883 176.568 174.600 0.141 0.000 1.026 261 S CA 0.785 59.045 58.200 0.101 0.000 0.981 261 S CB -0.801 62.449 63.200 0.083 0.000 0.818 261 S HN 0.333 nan 8.310 nan 0.000 0.472 262 F N 3.185 123.148 119.950 0.022 0.000 2.113 262 F HA 0.125 4.646 4.527 -0.010 0.000 0.297 262 F C 2.583 178.407 175.800 0.040 0.000 1.103 262 F CA 0.742 58.755 58.000 0.022 0.000 1.248 262 F CB -0.985 38.005 39.000 -0.016 0.000 0.999 262 F HN 0.254 nan 8.300 nan 0.000 0.475 263 A N 0.210 123.074 122.820 0.074 0.000 1.978 263 A HA -0.081 4.217 4.320 -0.037 0.000 0.220 263 A C 2.360 179.889 177.584 -0.091 0.000 1.170 263 A CA 1.795 53.812 52.037 -0.033 0.000 0.636 263 A CB -1.499 17.555 19.000 0.091 0.000 0.810 263 A HN 0.493 nan 8.150 nan 0.000 0.448 264 A N -0.368 122.425 122.820 -0.044 0.000 1.968 264 A HA 0.282 4.580 4.320 -0.037 0.000 0.217 264 A C 2.436 179.966 177.584 -0.090 0.000 1.169 264 A CA 1.610 53.618 52.037 -0.048 0.000 0.638 264 A CB -0.832 18.159 19.000 -0.014 0.000 0.812 264 A HN 1.005 nan 8.150 nan 0.000 0.446 265 A N -0.795 121.948 122.820 -0.128 0.000 1.933 265 A HA -0.128 4.170 4.320 -0.037 0.000 0.218 265 A C 2.088 179.531 177.584 -0.234 0.000 1.175 265 A CA 1.940 53.886 52.037 -0.152 0.000 0.628 265 A CB -0.436 18.460 19.000 -0.173 0.000 0.814 265 A HN 0.405 nan 8.150 nan 0.000 0.444 266 M N 0.046 119.431 119.600 -0.358 0.000 2.254 266 M HA -0.064 4.394 4.480 -0.037 0.000 0.265 266 M C 1.581 177.784 176.300 -0.162 0.000 1.066 266 M CA 0.858 55.968 55.300 -0.316 0.000 1.123 266 M CB -1.773 30.613 32.600 -0.357 0.000 1.388 266 M HN 0.533 nan 8.290 nan 0.000 0.425 267 N N -0.114 118.516 118.700 -0.116 0.000 2.289 267 N HA -0.094 4.624 4.740 -0.037 0.000 0.184 267 N C 1.747 177.223 175.510 -0.057 0.000 1.016 267 N CA 0.897 53.903 53.050 -0.074 0.000 0.872 267 N CB -0.049 38.405 38.487 -0.055 0.000 0.973 267 N HN 0.425 nan 8.380 nan 0.000 0.433 268 G N 1.355 110.124 108.800 -0.051 0.000 2.404 268 G HA2 -0.160 3.777 3.960 -0.037 0.000 0.213 268 G HA3 -0.160 3.777 3.960 -0.037 0.000 0.213 268 G C 1.402 176.363 174.900 0.102 0.000 1.189 268 G CA 0.080 45.185 45.100 0.007 0.000 0.796 268 G HN 0.098 nan 8.290 nan 0.000 0.532 269 L N 1.572 122.800 121.223 0.009 0.000 2.127 269 L HA 0.108 4.426 4.340 -0.037 0.000 0.211 269 L C 2.936 179.710 176.870 -0.160 0.000 1.089 269 L CA 1.667 56.375 54.840 -0.219 0.000 0.757 269 L CB -0.505 41.334 42.059 -0.367 0.000 0.899 269 L HN 0.249 nan 8.230 nan 0.000 0.434 270 A N -0.859 121.905 122.820 -0.093 0.000 2.216 270 A HA 0.202 4.500 4.320 -0.037 0.000 0.214 270 A C 1.420 178.966 177.584 -0.063 0.000 1.160 270 A CA 0.617 52.605 52.037 -0.082 0.000 0.725 270 A CB -1.325 17.617 19.000 -0.097 0.000 0.784 270 A HN 0.422 nan 8.150 nan 0.000 0.472 271 G N -0.300 108.489 108.800 -0.018 0.000 2.432 271 G HA2 0.397 4.335 3.960 -0.037 0.000 0.257 271 G HA3 0.397 4.335 3.960 -0.037 0.000 0.257 271 G C -1.357 173.557 174.900 0.023 0.000 1.238 271 G CA -0.900 44.203 45.100 0.004 0.000 0.838 271 G HN 0.082 nan 8.290 nan 0.000 0.547 272 P HA -0.118 nan 4.420 nan 0.000 0.216 272 P C 1.754 179.082 177.300 0.047 0.000 1.150 272 P CA 0.915 64.033 63.100 0.030 0.000 0.843 272 P CB 0.184 31.897 31.700 0.022 0.000 0.787 273 L N -3.444 117.808 121.223 0.048 0.000 2.554 273 L HA 0.012 4.330 4.340 -0.037 0.000 0.226 273 L C 1.947 178.883 176.870 0.110 0.000 1.137 273 L CA 0.416 55.287 54.840 0.052 0.000 0.863 273 L CB -0.639 41.433 42.059 0.022 0.000 0.985 273 L HN 0.152 nan 8.230 nan 0.000 0.451 274 H N -0.324 118.736 119.070 -0.016 0.000 4.199 274 H HA 0.284 4.812 4.556 -0.047 0.000 0.167 274 H C 1.656 176.990 175.328 0.011 0.000 1.512 274 H CA 0.544 56.575 56.048 -0.029 0.000 1.274 274 H CB -0.270 29.448 29.762 -0.073 0.000 1.058 274 H HN -0.140 nan 8.280 nan 0.000 0.560 275 G N 0.555 109.068 108.800 -0.479 0.000 2.418 275 G HA2 -0.230 3.708 3.960 -0.037 0.000 0.217 275 G HA3 -0.230 3.708 3.960 -0.037 0.000 0.217 275 G C 1.604 176.544 174.900 0.066 0.000 1.158 275 G CA 0.955 45.873 45.100 -0.304 0.000 0.771 275 G HN 0.399 nan 8.290 nan 0.000 0.545 276 L N 1.213 122.456 121.223 0.034 0.000 2.270 276 L HA -0.072 4.246 4.340 -0.037 0.000 0.217 276 L C 3.079 180.030 176.870 0.136 0.000 1.107 276 L CA 1.516 56.410 54.840 0.091 0.000 0.772 276 L CB -0.244 41.834 42.059 0.031 0.000 0.902 276 L HN 0.274 nan 8.230 nan 0.000 0.439 277 A N -0.874 122.023 122.820 0.128 0.000 2.032 277 A HA -0.282 4.016 4.320 -0.037 0.000 0.221 277 A C 2.082 179.770 177.584 0.174 0.000 1.165 277 A CA 1.791 53.905 52.037 0.128 0.000 0.645 277 A CB -0.691 18.371 19.000 0.104 0.000 0.807 277 A HN 0.559 nan 8.150 nan 0.000 0.453 278 N N -0.087 118.752 118.700 0.230 0.000 2.036 278 N HA -0.250 4.468 4.740 -0.037 0.000 0.199 278 N C 1.965 177.679 175.510 0.341 0.000 1.036 278 N CA 2.108 55.326 53.050 0.280 0.000 0.870 278 N CB -0.420 38.285 38.487 0.363 0.000 1.055 278 N HN 0.778 nan 8.380 nan 0.000 0.436 279 Q N 0.300 120.295 119.800 0.325 0.000 2.137 279 Q HA -0.080 4.238 4.340 -0.037 0.000 0.198 279 Q C 1.202 177.346 176.000 0.240 0.000 0.960 279 Q CA 0.912 56.897 55.803 0.303 0.000 0.847 279 Q CB 0.006 28.886 28.738 0.236 0.000 0.915 279 Q HN 0.337 nan 8.270 nan 0.000 0.448 280 E N 0.471 120.789 120.200 0.196 0.000 2.110 280 E HA -0.133 4.195 4.350 -0.037 0.000 0.193 280 E C 2.256 178.982 176.600 0.210 0.000 0.988 280 E CA 1.064 57.568 56.400 0.174 0.000 0.804 280 E CB -0.215 29.555 29.700 0.117 0.000 0.745 280 E HN 0.230 nan 8.360 nan 0.000 0.458 281 V N 1.508 121.539 119.914 0.195 0.000 2.255 281 V HA -0.262 3.836 4.120 -0.037 0.000 0.247 281 V C 2.522 178.804 176.094 0.313 0.000 1.051 281 V CA 1.553 63.982 62.300 0.216 0.000 1.018 281 V CB -0.496 31.431 31.823 0.172 0.000 0.641 281 V HN 0.144 nan 8.190 nan 0.000 0.445 282 L N 0.739 122.142 121.223 0.301 0.000 2.079 282 L HA -0.097 4.221 4.340 -0.037 0.000 0.210 282 L C 2.345 179.365 176.870 0.251 0.000 1.081 282 L CA 2.247 57.263 54.840 0.294 0.000 0.752 282 L CB -1.082 41.195 42.059 0.364 0.000 0.896 282 L HN 0.380 nan 8.230 nan 0.000 0.433 283 G N -2.612 106.335 108.800 0.246 0.000 2.650 283 G HA2 -0.286 3.651 3.960 -0.037 0.000 0.214 283 G HA3 -0.286 3.651 3.960 -0.037 0.000 0.214 283 G C 1.317 176.385 174.900 0.280 0.000 1.136 283 G CA 0.325 45.551 45.100 0.211 0.000 0.789 283 G HN 0.567 nan 8.290 nan 0.000 0.536 284 W N 0.567 121.938 121.300 0.118 0.000 2.525 284 W HA 0.241 4.880 4.660 -0.035 0.000 0.288 284 W C 2.085 178.659 176.519 0.091 0.000 1.200 284 W CA 0.287 57.713 57.345 0.135 0.000 1.349 284 W CB -0.020 29.531 29.460 0.152 0.000 1.102 284 W HN 0.046 nan 8.180 nan 0.000 0.558 285 L N 1.058 122.497 121.223 0.360 0.000 1.970 285 L HA -0.243 4.075 4.340 -0.037 0.000 0.212 285 L C 2.805 179.659 176.870 -0.027 0.000 1.071 285 L CA 1.708 56.612 54.840 0.106 0.000 0.751 285 L CB -1.618 40.550 42.059 0.183 0.000 0.889 285 L HN 0.107 nan 8.230 nan 0.000 0.432 286 A N -0.472 122.384 122.820 0.060 0.000 1.940 286 A HA -0.359 3.938 4.320 -0.037 0.000 0.221 286 A C 2.201 179.772 177.584 -0.021 0.000 1.190 286 A CA 2.445 54.501 52.037 0.031 0.000 0.647 286 A CB -0.662 18.377 19.000 0.065 0.000 0.821 286 A HN 0.447 nan 8.150 nan 0.000 0.457 287 Q N -1.475 118.307 119.800 -0.028 0.000 2.172 287 Q HA -0.012 4.306 4.340 -0.037 0.000 0.200 287 Q C 1.905 177.812 176.000 -0.155 0.000 0.964 287 Q CA 1.065 56.846 55.803 -0.036 0.000 0.855 287 Q CB -0.297 28.456 28.738 0.024 0.000 0.918 287 Q HN 0.597 nan 8.270 nan 0.000 0.444 288 L N 0.515 121.472 121.223 -0.442 0.000 1.943 288 L HA -0.220 4.098 4.340 -0.037 0.000 0.215 288 L C 2.027 178.612 176.870 -0.475 0.000 1.074 288 L CA 2.105 56.380 54.840 -0.942 0.000 0.759 288 L CB -1.062 40.386 42.059 -1.017 0.000 0.888 288 L HN 0.239 nan 8.230 nan 0.000 0.433 289 Q N -0.773 118.854 119.800 -0.289 0.000 2.308 289 Q HA -0.278 4.040 4.340 -0.037 0.000 0.209 289 Q C 2.216 178.154 176.000 -0.103 0.000 0.985 289 Q CA 2.121 57.828 55.803 -0.159 0.000 0.881 289 Q CB -0.107 28.577 28.738 -0.090 0.000 0.917 289 Q HN 0.536 nan 8.270 nan 0.000 0.443 290 K N -1.024 119.323 120.400 -0.088 0.000 2.186 290 K HA 0.118 4.416 4.320 -0.037 0.000 0.202 290 K C 0.394 176.977 176.600 -0.028 0.000 1.052 290 K CA 0.568 56.831 56.287 -0.040 0.000 0.965 290 K CB 0.148 32.637 32.500 -0.018 0.000 0.746 290 K HN 0.193 nan 8.250 nan 0.000 0.457 296 G N 0.398 109.178 108.800 -0.033 0.000 2.434 296 G HA2 0.811 4.749 3.960 -0.037 0.000 0.330 296 G HA3 0.811 4.749 3.960 -0.037 0.000 0.330 296 G C 0.217 175.107 174.900 -0.017 0.000 1.155 296 G CA 0.093 45.175 45.100 -0.030 0.000 0.917 296 G HN 1.672 nan 8.290 nan 0.000 0.493 297 A N 0.352 123.169 122.820 -0.005 0.000 2.304 297 A HA 0.465 4.763 4.320 -0.037 0.000 0.271 297 A C 1.069 178.660 177.584 0.011 0.000 1.091 297 A CA -0.288 51.751 52.037 0.005 0.000 0.812 297 A CB 0.454 19.460 19.000 0.011 0.000 1.056 297 A HN 0.550 nan 8.150 nan 0.000 0.489 298 D N 1.177 121.587 120.400 0.017 0.000 2.182 298 D HA -0.131 4.487 4.640 -0.037 0.000 0.201 298 D C 2.091 178.416 176.300 0.042 0.000 0.986 298 D CA 1.983 55.999 54.000 0.027 0.000 0.847 298 D CB -0.220 40.596 40.800 0.026 0.000 0.942 298 D HN 0.619 nan 8.370 nan 0.000 0.467 299 A N 0.133 122.978 122.820 0.041 0.000 1.930 299 A HA -0.105 4.193 4.320 -0.037 0.000 0.217 299 A C 2.383 180.008 177.584 0.068 0.000 1.175 299 A CA 1.507 53.577 52.037 0.056 0.000 0.627 299 A CB -0.405 18.621 19.000 0.044 0.000 0.815 299 A HN 0.144 nan 8.150 nan 0.000 0.443 300 S N -0.590 115.141 115.700 0.051 0.000 2.453 300 S HA -0.028 4.420 4.470 -0.037 0.000 0.231 300 S C 1.648 176.298 174.600 0.083 0.000 1.005 300 S CA 0.866 59.104 58.200 0.063 0.000 0.949 300 S CB -0.233 62.990 63.200 0.039 0.000 0.774 300 S HN 0.366 nan 8.310 nan 0.000 0.510 301 L N 1.667 122.925 121.223 0.057 0.000 2.156 301 L HA 0.081 4.399 4.340 -0.037 0.000 0.208 301 L C 2.307 179.248 176.870 0.117 0.000 1.095 301 L CA 1.433 56.305 54.840 0.053 0.000 0.770 301 L CB -0.426 41.651 42.059 0.029 0.000 0.914 301 L HN 0.222 nan 8.230 nan 0.000 0.439 302 R N -1.090 119.483 120.500 0.121 0.000 2.127 302 R HA -0.070 4.248 4.340 -0.037 0.000 0.217 302 R C 1.633 178.084 176.300 0.251 0.000 1.074 302 R CA 0.998 57.192 56.100 0.156 0.000 0.991 302 R CB -0.134 30.258 30.300 0.153 0.000 0.895 302 R HN 0.215 nan 8.270 nan 0.000 0.450 303 D N 0.031 120.563 120.400 0.220 0.000 2.144 303 D HA -0.197 4.421 4.640 -0.037 0.000 0.199 303 D C 1.439 177.862 176.300 0.206 0.000 0.984 303 D CA 1.129 55.261 54.000 0.220 0.000 0.834 303 D CB -0.274 40.609 40.800 0.139 0.000 0.955 303 D HN 0.292 nan 8.370 nan 0.000 0.465 304 Y N 1.211 121.551 120.300 0.065 0.000 2.200 304 Y HA -0.119 4.408 4.550 -0.038 0.000 0.290 304 Y C 2.251 178.192 175.900 0.068 0.000 1.137 304 Y CA 1.164 59.268 58.100 0.008 0.000 1.163 304 Y CB -0.108 38.287 38.460 -0.108 0.000 0.988 304 Y HN -0.100 nan 8.280 nan 0.000 0.518 305 I N -1.605 119.125 120.570 0.267 0.000 2.252 305 I HA -0.346 3.801 4.170 -0.037 0.000 0.245 305 I C 1.919 178.024 176.117 -0.019 0.000 1.102 305 I CA 1.549 62.947 61.300 0.163 0.000 1.385 305 I CB -0.617 37.384 38.000 0.001 0.000 1.064 305 I HN 0.331 nan 8.210 nan 0.000 0.414 306 W N 1.467 122.800 121.300 0.054 0.000 2.374 306 W HA -0.187 4.452 4.660 -0.036 0.000 0.288 306 W C 2.604 179.114 176.519 -0.015 0.000 1.218 306 W CA 1.130 58.483 57.345 0.013 0.000 1.245 306 W CB -0.379 29.083 29.460 0.004 0.000 1.126 306 W HN 0.242 nan 8.180 nan 0.000 0.545 307 N N -0.246 118.552 118.700 0.164 0.000 2.244 307 N HA -0.142 4.576 4.740 -0.037 0.000 0.183 307 N C 1.274 176.793 175.510 0.014 0.000 1.016 307 N CA 2.003 55.076 53.050 0.039 0.000 0.866 307 N CB -0.366 38.060 38.487 -0.100 0.000 0.980 307 N HN 0.050 nan 8.380 nan 0.000 0.430 308 T N 2.198 116.760 114.554 0.013 0.000 2.674 308 T HA -0.025 4.302 4.350 -0.037 0.000 0.265 308 T C 2.125 176.862 174.700 0.062 0.000 1.039 308 T CA 1.005 63.150 62.100 0.075 0.000 1.150 308 T CB -0.309 68.710 68.868 0.252 0.000 0.864 308 T HN 0.144 nan 8.240 nan 0.000 0.427 309 L N 1.047 122.296 121.223 0.043 0.000 2.013 309 L HA -0.182 4.135 4.340 -0.037 0.000 0.212 309 L C 2.411 179.348 176.870 0.112 0.000 1.073 309 L CA 1.644 56.506 54.840 0.038 0.000 0.753 309 L CB -0.765 41.255 42.059 -0.064 0.000 0.890 309 L HN 0.386 nan 8.230 nan 0.000 0.432 310 N N -0.938 117.863 118.700 0.169 0.000 2.364 310 N HA -0.124 4.594 4.740 -0.037 0.000 0.183 310 N C 1.332 176.886 175.510 0.073 0.000 1.022 310 N CA 0.889 54.022 53.050 0.137 0.000 0.883 310 N CB 0.061 38.635 38.487 0.145 0.000 0.965 310 N HN 0.173 nan 8.380 nan 0.000 0.438 311 S N -0.322 115.412 115.700 0.058 0.000 2.634 311 S HA 0.167 4.615 4.470 -0.037 0.000 0.221 311 S C 1.051 175.673 174.600 0.036 0.000 0.952 311 S CA 0.196 58.419 58.200 0.038 0.000 0.930 311 S CB 0.465 63.680 63.200 0.026 0.000 0.780 311 S HN 0.547 nan 8.310 nan 0.000 0.498 312 G N 2.002 110.825 108.800 0.040 0.000 2.273 312 G HA2 -0.271 3.667 3.960 -0.037 0.000 0.280 312 G HA3 -0.271 3.667 3.960 -0.037 0.000 0.280 312 G C -0.032 174.885 174.900 0.027 0.000 1.047 312 G CA 0.077 45.196 45.100 0.031 0.000 0.869 312 G HN 0.435 nan 8.290 nan 0.000 0.502 313 R N -1.578 118.940 120.500 0.030 0.000 2.892 313 R HA 0.786 5.103 4.340 -0.037 0.000 0.265 313 R C 0.469 176.771 176.300 0.005 0.000 1.025 313 R CA -0.232 55.885 56.100 0.029 0.000 0.982 313 R CB 2.031 32.365 30.300 0.058 0.000 1.185 313 R HN 0.638 nan 8.270 nan 0.000 0.484 314 V N -1.361 118.545 119.914 -0.013 0.000 2.850 314 V HA 0.607 4.705 4.120 -0.037 0.000 0.315 314 V C -0.354 175.663 176.094 -0.128 0.000 1.064 314 V CA -0.878 61.388 62.300 -0.057 0.000 0.979 314 V CB 1.924 33.719 31.823 -0.048 0.000 1.039 314 V HN 0.377 nan 8.190 nan 0.000 0.452 315 V N 4.498 124.297 119.914 -0.192 0.000 2.353 315 V HA 0.332 4.430 4.120 -0.037 0.000 0.264 315 V C -2.017 173.900 176.094 -0.294 0.000 1.049 315 V CA -1.285 60.782 62.300 -0.389 0.000 0.896 315 V CB 0.645 32.225 31.823 -0.405 0.000 1.025 315 V HN 0.918 nan 8.190 nan 0.000 0.475 316 P HA 0.282 nan 4.420 nan 0.000 0.267 316 P C 0.882 178.133 177.300 -0.083 0.000 1.205 316 P CA 0.786 63.777 63.100 -0.182 0.000 0.765 316 P CB 0.942 32.539 31.700 -0.171 0.000 0.828 317 G N 1.176 109.969 108.800 -0.012 0.000 2.184 317 G HA2 -0.189 3.748 3.960 -0.037 0.000 0.206 317 G HA3 -0.189 3.748 3.960 -0.037 0.000 0.206 317 G C -0.584 174.106 174.900 -0.351 0.000 0.995 317 G CA -0.453 44.605 45.100 -0.070 0.000 0.651 317 G HN 0.477 nan 8.290 nan 0.000 0.511 318 Y N 0.063 120.305 120.300 -0.096 0.000 2.477 318 Y HA 0.580 5.108 4.550 -0.037 0.000 0.347 318 Y C 0.704 176.571 175.900 -0.055 0.000 0.981 318 Y CA 0.139 58.181 58.100 -0.097 0.000 1.033 318 Y CB 2.387 40.750 38.460 -0.161 0.000 1.245 318 Y HN 1.330 nan 8.280 nan 0.000 0.455 319 G N 2.330 111.186 108.800 0.094 0.000 2.675 319 G HA2 0.135 4.072 3.960 -0.037 0.000 0.686 319 G HA3 0.135 4.072 3.960 -0.037 0.000 0.686 319 G C -1.841 173.151 174.900 0.154 0.000 1.215 319 G CA -0.804 44.352 45.100 0.094 0.000 0.777 319 G HN 0.956 nan 8.290 nan 0.000 0.638 320 H N 0.084 119.179 119.070 0.042 0.000 3.094 320 H HA 0.548 5.083 4.556 -0.035 0.000 0.335 320 H C 0.864 176.220 175.328 0.046 0.000 1.254 320 H CA 0.272 56.353 56.048 0.056 0.000 1.240 320 H CB 1.674 31.482 29.762 0.077 0.000 1.936 320 H HN 1.222 nan 8.280 nan 0.000 0.536 321 A N 2.741 125.468 122.820 -0.155 0.000 2.014 321 A HA 0.045 4.343 4.320 -0.037 0.000 0.218 321 A C 1.246 178.895 177.584 0.108 0.000 1.163 321 A CA 1.907 53.919 52.037 -0.043 0.000 0.652 321 A CB 0.067 18.986 19.000 -0.135 0.000 0.808 321 A HN 0.279 nan 8.150 nan 0.000 0.449 322 V N -1.287 118.853 119.914 0.377 0.000 3.137 322 V HA 0.225 4.323 4.120 -0.037 0.000 0.236 322 V C 0.832 177.036 176.094 0.183 0.000 1.260 322 V CA -0.196 62.248 62.300 0.241 0.000 1.244 322 V CB -0.388 31.532 31.823 0.163 0.000 1.016 322 V HN 0.360 nan 8.190 nan 0.000 0.477 323 L N 1.356 122.695 121.223 0.192 0.000 2.456 323 L HA 0.213 4.531 4.340 -0.037 0.000 0.272 323 L C 1.249 178.176 176.870 0.095 0.000 1.189 323 L CA 0.296 55.115 54.840 -0.036 0.000 0.846 323 L CB 0.387 42.275 42.059 -0.286 0.000 1.111 323 L HN 0.162 nan 8.230 nan 0.000 0.475 324 R N 2.031 122.579 120.500 0.080 0.000 2.549 324 R HA 0.321 4.639 4.340 -0.037 0.000 0.344 324 R C -0.660 175.764 176.300 0.208 0.000 0.979 324 R CA -0.085 56.109 56.100 0.156 0.000 1.140 324 R CB 0.407 30.768 30.300 0.101 0.000 1.377 324 R HN 0.469 nan 8.270 nan 0.000 0.541 325 K N -0.099 120.356 120.400 0.092 0.000 2.499 325 K HA 0.345 4.643 4.320 -0.037 0.000 0.277 325 K C -0.518 176.021 176.600 -0.101 0.000 1.025 325 K CA -0.710 55.472 56.287 -0.174 0.000 0.900 325 K CB 1.114 33.483 32.500 -0.219 0.000 1.494 325 K HN -0.276 nan 8.250 nan 0.000 0.442 326 T N 1.985 116.384 114.554 -0.258 0.000 2.871 326 T HA -0.062 4.266 4.350 -0.037 0.000 0.296 326 T C 0.033 174.692 174.700 -0.070 0.000 0.998 326 T CA 0.332 62.386 62.100 -0.076 0.000 1.162 326 T CB -0.013 68.813 68.868 -0.070 0.000 0.947 326 T HN 0.308 nan 8.240 nan 0.000 0.536 327 D N 4.905 125.270 120.400 -0.059 0.000 2.412 327 D HA 0.036 4.653 4.640 -0.037 0.000 0.257 327 D C -1.039 175.253 176.300 -0.014 0.000 1.217 327 D CA -2.079 51.886 54.000 -0.058 0.000 0.897 327 D CB 1.129 41.882 40.800 -0.077 0.000 1.132 327 D HN 0.182 nan 8.370 nan 0.000 0.493 328 P HA -0.148 nan 4.420 nan 0.000 0.221 328 P C 1.166 178.437 177.300 -0.049 0.000 1.145 328 P CA 0.890 63.970 63.100 -0.032 0.000 0.795 328 P CB 0.283 31.957 31.700 -0.043 0.000 0.775 329 R N -1.826 118.629 120.500 -0.075 0.000 2.148 329 R HA -0.126 4.192 4.340 -0.037 0.000 0.227 329 R C 2.442 178.656 176.300 -0.143 0.000 1.103 329 R CA 0.951 56.965 56.100 -0.144 0.000 0.983 329 R CB -0.689 29.469 30.300 -0.236 0.000 0.874 329 R HN 0.239 nan 8.270 nan 0.000 0.451 330 Y N 0.945 121.132 120.300 -0.188 0.000 2.184 330 Y HA -0.150 4.377 4.550 -0.038 0.000 0.290 330 Y C 2.179 177.960 175.900 -0.199 0.000 1.129 330 Y CA 1.735 59.732 58.100 -0.172 0.000 1.144 330 Y CB -0.191 38.171 38.460 -0.163 0.000 0.995 330 Y HN -0.106 nan 8.280 nan 0.000 0.513 331 T N -0.510 114.018 114.554 -0.043 0.000 2.720 331 T HA -0.285 4.043 4.350 -0.037 0.000 0.268 331 T C 2.066 176.671 174.700 -0.160 0.000 1.037 331 T CA 1.438 63.489 62.100 -0.082 0.000 1.144 331 T CB -1.169 67.702 68.868 0.006 0.000 0.864 331 T HN 0.598 nan 8.240 nan 0.000 0.444 332 C N 1.383 120.598 119.300 -0.143 0.000 2.413 332 C HA -0.130 4.308 4.460 -0.037 0.000 0.276 332 C C 2.838 177.712 174.990 -0.193 0.000 1.236 332 C CA 1.081 60.026 59.018 -0.122 0.000 1.735 332 C CB -1.185 26.494 27.740 -0.103 0.000 2.031 332 C HN 0.564 nan 8.230 nan 0.000 0.474 333 Q N -0.535 119.047 119.800 -0.363 0.000 2.119 333 Q HA -0.175 4.143 4.340 -0.037 0.000 0.201 333 Q C 2.438 178.016 176.000 -0.704 0.000 0.972 333 Q CA 1.467 56.958 55.803 -0.520 0.000 0.847 333 Q CB -0.270 28.104 28.738 -0.608 0.000 0.903 333 Q HN 0.700 nan 8.270 nan 0.000 0.433 334 R N 1.183 121.171 120.500 -0.854 0.000 2.075 334 R HA -0.170 4.148 4.340 -0.037 0.000 0.232 334 R C 2.054 178.228 176.300 -0.209 0.000 1.126 334 R CA 1.584 57.340 56.100 -0.573 0.000 0.963 334 R CB -0.103 29.993 30.300 -0.340 0.000 0.858 334 R HN 0.229 nan 8.270 nan 0.000 0.435 335 E N -0.447 119.670 120.200 -0.139 0.000 2.204 335 E HA -0.221 4.107 4.350 -0.037 0.000 0.195 335 E C 1.544 178.124 176.600 -0.034 0.000 0.990 335 E CA 0.958 57.325 56.400 -0.054 0.000 0.821 335 E CB -0.146 29.537 29.700 -0.028 0.000 0.750 335 E HN 0.429 nan 8.360 nan 0.000 0.477 336 F N 1.132 120.975 119.950 -0.178 0.000 2.128 336 F HA 0.067 4.573 4.527 -0.035 0.000 0.295 336 F C 2.183 177.919 175.800 -0.108 0.000 1.100 336 F CA 1.389 59.352 58.000 -0.062 0.000 1.260 336 F CB -0.579 38.388 39.000 -0.055 0.000 1.009 336 F HN 0.075 nan 8.300 nan 0.000 0.476 337 A N 0.795 123.572 122.820 -0.072 0.000 1.908 337 A HA -0.165 4.133 4.320 -0.037 0.000 0.218 337 A C 2.275 179.546 177.584 -0.522 0.000 1.181 337 A CA 1.891 53.613 52.037 -0.526 0.000 0.627 337 A CB -1.317 16.761 19.000 -1.536 0.000 0.818 337 A HN 0.487 nan 8.150 nan 0.000 0.445 338 L N -0.994 120.022 121.223 -0.345 0.000 2.081 338 L HA -0.235 4.083 4.340 -0.037 0.000 0.212 338 L C 2.487 179.249 176.870 -0.180 0.000 1.080 338 L CA 1.448 56.217 54.840 -0.118 0.000 0.754 338 L CB -0.364 41.704 42.059 0.016 0.000 0.893 338 L HN 0.188 nan 8.230 nan 0.000 0.433 339 K N -1.128 119.082 120.400 -0.316 0.000 2.076 339 K HA -0.021 4.277 4.320 -0.037 0.000 0.204 339 K C 2.030 178.242 176.600 -0.646 0.000 1.051 339 K CA 1.337 57.305 56.287 -0.533 0.000 0.949 339 K CB -0.371 31.574 32.500 -0.925 0.000 0.726 339 K HN 0.406 nan 8.250 nan 0.000 0.443 340 H N -0.848 118.026 119.070 -0.326 0.000 2.604 340 H HA 0.233 4.767 4.556 -0.037 0.000 0.273 340 H C 0.533 175.672 175.328 -0.315 0.000 0.971 340 H CA 0.543 56.416 56.048 -0.291 0.000 1.249 340 H CB 0.643 30.173 29.762 -0.387 0.000 1.449 340 H HN 0.033 nan 8.280 nan 0.000 0.512 341 L N -1.757 119.263 121.223 -0.338 0.000 2.745 341 L HA 0.400 4.718 4.340 -0.037 0.000 0.296 341 L C -2.530 174.199 176.870 -0.235 0.000 1.362 341 L CA -1.287 53.224 54.840 -0.548 0.000 0.724 341 L CB 1.369 42.520 42.059 -1.513 0.000 1.069 341 L HN -0.269 nan 8.230 nan 0.000 0.535 342 P HA -0.015 nan 4.420 nan 0.000 0.221 342 P C 1.455 178.907 177.300 0.253 0.000 1.150 342 P CA 1.587 64.794 63.100 0.178 0.000 0.800 342 P CB 0.241 32.004 31.700 0.106 0.000 0.787 343 G N -0.660 108.221 108.800 0.135 0.000 2.880 343 G HA2 -0.065 3.873 3.960 -0.037 0.000 0.209 343 G HA3 -0.065 3.873 3.960 -0.037 0.000 0.209 343 G C -0.007 174.978 174.900 0.141 0.000 1.157 343 G CA -0.096 45.077 45.100 0.121 0.000 0.779 343 G HN 0.271 nan 8.290 nan 0.000 0.539 344 D N 0.952 121.456 120.400 0.173 0.000 2.434 344 D HA 0.128 4.746 4.640 -0.037 0.000 0.252 344 D C -0.536 175.873 176.300 0.181 0.000 1.185 344 D CA -1.363 52.753 54.000 0.193 0.000 0.886 344 D CB 1.642 42.563 40.800 0.202 0.000 1.148 344 D HN 0.009 nan 8.370 nan 0.000 0.483 345 P HA -0.211 nan 4.420 nan 0.000 0.216 345 P C 1.396 178.744 177.300 0.080 0.000 1.150 345 P CA 1.054 64.201 63.100 0.077 0.000 0.837 345 P CB 0.088 31.822 31.700 0.058 0.000 0.786 346 M N -1.634 118.040 119.600 0.122 0.000 2.117 346 M HA -0.089 4.369 4.480 -0.037 0.000 0.262 346 M C 2.119 178.511 176.300 0.153 0.000 1.065 346 M CA 1.697 57.073 55.300 0.126 0.000 1.114 346 M CB -0.946 31.746 32.600 0.153 0.000 1.361 346 M HN -0.195 nan 8.290 nan 0.000 0.408 347 F N 0.506 120.482 119.950 0.043 0.000 2.043 347 F HA -0.349 4.156 4.527 -0.038 0.000 0.297 347 F C 1.989 177.816 175.800 0.044 0.000 1.121 347 F CA 1.827 59.847 58.000 0.033 0.000 1.199 347 F CB -0.167 38.850 39.000 0.027 0.000 0.968 347 F HN 0.000 nan 8.300 nan 0.000 0.478 348 K N 0.107 120.384 120.400 -0.205 0.000 2.103 348 K HA -0.232 4.065 4.320 -0.037 0.000 0.207 348 K C 1.816 178.309 176.600 -0.180 0.000 1.048 348 K CA 1.649 57.756 56.287 -0.301 0.000 0.930 348 K CB -0.558 31.863 32.500 -0.133 0.000 0.716 348 K HN 0.288 nan 8.250 nan 0.000 0.444 349 L N 0.953 122.134 121.223 -0.069 0.000 2.012 349 L HA -0.178 4.140 4.340 -0.037 0.000 0.210 349 L C 1.952 178.830 176.870 0.013 0.000 1.073 349 L CA 1.641 56.471 54.840 -0.017 0.000 0.748 349 L CB -0.526 41.538 42.059 0.008 0.000 0.891 349 L HN -0.069 nan 8.230 nan 0.000 0.431 350 V N 0.271 120.189 119.914 0.007 0.000 2.392 350 V HA -0.287 3.811 4.120 -0.037 0.000 0.249 350 V C 2.813 178.945 176.094 0.064 0.000 1.059 350 V CA 1.601 63.927 62.300 0.043 0.000 1.051 350 V CB -1.434 30.365 31.823 -0.041 0.000 0.658 350 V HN 0.647 nan 8.190 nan 0.000 0.455 351 A N -1.170 121.578 122.820 -0.121 0.000 1.929 351 A HA -0.241 4.057 4.320 -0.037 0.000 0.216 351 A C 2.246 179.887 177.584 0.095 0.000 1.176 351 A CA 1.708 53.720 52.037 -0.041 0.000 0.628 351 A CB -0.435 18.359 19.000 -0.344 0.000 0.816 351 A HN 0.556 nan 8.150 nan 0.000 0.444 352 Q N -0.919 118.898 119.800 0.030 0.000 2.119 352 Q HA -0.116 4.202 4.340 -0.037 0.000 0.201 352 Q C 1.759 177.821 176.000 0.104 0.000 0.972 352 Q CA 0.990 56.824 55.803 0.051 0.000 0.847 352 Q CB -0.110 28.634 28.738 0.009 0.000 0.903 352 Q HN 0.465 nan 8.270 nan 0.000 0.433 353 L N 0.017 121.329 121.223 0.148 0.000 2.083 353 L HA -0.196 4.121 4.340 -0.037 0.000 0.209 353 L C 2.038 179.056 176.870 0.246 0.000 1.083 353 L CA 1.643 56.589 54.840 0.176 0.000 0.752 353 L CB -1.466 40.740 42.059 0.245 0.000 0.899 353 L HN 0.388 nan 8.230 nan 0.000 0.433 354 Y N 0.715 121.130 120.300 0.192 0.000 2.207 354 Y HA -0.314 4.215 4.550 -0.036 0.000 0.287 354 Y C 2.307 178.305 175.900 0.163 0.000 1.156 354 Y CA 1.222 59.473 58.100 0.252 0.000 1.182 354 Y CB 0.246 38.898 38.460 0.319 0.000 0.979 354 Y HN 0.205 nan 8.280 nan 0.000 0.521 355 K N -0.338 120.142 120.400 0.134 0.000 2.296 355 K HA -0.045 4.252 4.320 -0.037 0.000 0.200 355 K C 1.420 178.014 176.600 -0.010 0.000 1.048 355 K CA 1.188 57.469 56.287 -0.009 0.000 0.966 355 K CB 0.184 32.688 32.500 0.005 0.000 0.754 355 K HN 0.395 nan 8.250 nan 0.000 0.466 356 I N -0.605 119.969 120.570 0.007 0.000 3.132 356 I HA -0.139 4.009 4.170 -0.037 0.000 0.255 356 I C 2.024 178.069 176.117 -0.119 0.000 1.118 356 I CA 0.182 61.462 61.300 -0.033 0.000 1.463 356 I CB -0.148 37.852 38.000 0.001 0.000 1.356 356 I HN -0.234 nan 8.210 nan 0.000 0.463 357 V N 2.307 122.105 119.914 -0.193 0.000 2.226 357 V HA -0.262 3.836 4.120 -0.037 0.000 0.254 357 V C -0.380 175.456 176.094 -0.430 0.000 1.065 357 V CA 2.626 64.666 62.300 -0.434 0.000 1.039 357 V CB -2.266 29.014 31.823 -0.905 0.000 0.653 357 V HN 0.292 nan 8.190 nan 0.000 0.450 358 P HA -0.153 nan 4.420 nan 0.000 0.216 358 P C 1.218 178.300 177.300 -0.363 0.000 1.153 358 P CA 1.924 64.758 63.100 -0.442 0.000 0.858 358 P CB -0.306 31.048 31.700 -0.577 0.000 0.789 359 N N -0.959 117.599 118.700 -0.236 0.000 2.188 359 N HA -0.088 4.630 4.740 -0.037 0.000 0.184 359 N C 1.561 176.995 175.510 -0.127 0.000 1.018 359 N CA 0.638 53.603 53.050 -0.141 0.000 0.858 359 N CB -0.468 37.980 38.487 -0.066 0.000 0.989 359 N HN -0.063 nan 8.380 nan 0.000 0.426 360 V N 1.161 120.960 119.914 -0.191 0.000 2.453 360 V HA -0.108 3.990 4.120 -0.037 0.000 0.247 360 V C 2.041 177.938 176.094 -0.327 0.000 1.048 360 V CA 1.165 63.313 62.300 -0.252 0.000 1.049 360 V CB -0.385 31.192 31.823 -0.410 0.000 0.672 360 V HN 0.328 nan 8.190 nan 0.000 0.457 361 L N -0.921 120.101 121.223 -0.334 0.000 2.201 361 L HA -0.140 4.178 4.340 -0.037 0.000 0.212 361 L C 2.315 179.072 176.870 -0.188 0.000 1.105 361 L CA 1.228 55.894 54.840 -0.290 0.000 0.775 361 L CB -0.347 41.529 42.059 -0.306 0.000 0.913 361 L HN 0.319 nan 8.230 nan 0.000 0.440 362 L N -0.321 120.797 121.223 -0.174 0.000 2.109 362 L HA -0.194 4.124 4.340 -0.037 0.000 0.207 362 L C 2.642 179.500 176.870 -0.020 0.000 1.086 362 L CA 1.209 55.987 54.840 -0.102 0.000 0.760 362 L CB -0.317 41.680 42.059 -0.102 0.000 0.910 362 L HN 0.281 nan 8.230 nan 0.000 0.437 363 E N -0.113 120.097 120.200 0.016 0.000 2.051 363 E HA -0.331 3.996 4.350 -0.037 0.000 0.192 363 E C 2.145 178.867 176.600 0.203 0.000 0.991 363 E CA 1.540 58.023 56.400 0.138 0.000 0.799 363 E CB -0.128 29.727 29.700 0.258 0.000 0.748 363 E HN 0.498 nan 8.360 nan 0.000 0.449 364 Q N -0.035 119.872 119.800 0.178 0.000 2.170 364 Q HA -0.119 4.199 4.340 -0.037 0.000 0.203 364 Q C 1.082 177.144 176.000 0.104 0.000 0.976 364 Q CA 1.347 57.281 55.803 0.219 0.000 0.858 364 Q CB -0.243 28.521 28.738 0.043 0.000 0.907 364 Q HN 0.523 nan 8.270 nan 0.000 0.433 365 G N -0.865 107.958 108.800 0.038 0.000 2.198 365 G HA2 -0.299 3.639 3.960 -0.037 0.000 0.260 365 G HA3 -0.299 3.639 3.960 -0.037 0.000 0.260 365 G C 0.382 175.290 174.900 0.014 0.000 1.025 365 G CA 0.688 45.803 45.100 0.024 0.000 0.769 365 G HN 0.609 nan 8.290 nan 0.000 0.507 366 A N -0.583 122.236 122.820 -0.002 0.000 2.011 366 A HA 0.834 5.132 4.320 -0.037 0.000 0.204 366 A C 1.714 179.289 177.584 -0.015 0.000 1.520 366 A CA 1.298 53.333 52.037 -0.004 0.000 0.819 366 A CB -0.395 18.606 19.000 0.002 0.000 1.087 366 A HN 2.122 nan 8.150 nan 0.000 0.526 367 A N 0.398 123.196 122.820 -0.037 0.000 2.548 367 A HA 0.454 4.752 4.320 -0.037 0.000 0.247 367 A C 1.365 178.935 177.584 -0.023 0.000 1.067 367 A CA 0.511 52.527 52.037 -0.036 0.000 0.757 367 A CB -0.002 18.956 19.000 -0.070 0.000 0.996 367 A HN 1.316 nan 8.150 nan 0.000 0.504 368 A N 2.769 125.590 122.820 0.003 0.000 1.968 368 A HA -0.025 4.272 4.320 -0.037 0.000 0.217 368 A C 1.141 178.746 177.584 0.034 0.000 1.169 368 A CA 1.582 53.632 52.037 0.021 0.000 0.638 368 A CB -0.297 18.723 19.000 0.034 0.000 0.812 368 A HN 0.890 nan 8.150 nan 0.000 0.446 369 N N -0.404 118.318 118.700 0.036 0.000 2.564 369 N HA 0.340 5.058 4.740 -0.037 0.000 0.248 369 N C -2.392 173.076 175.510 -0.071 0.000 0.986 369 N CA -2.153 50.934 53.050 0.062 0.000 0.921 369 N CB 1.707 40.289 38.487 0.160 0.000 1.136 369 N HN -0.072 nan 8.380 nan 0.000 0.509 370 P HA 0.096 nan 4.420 nan 0.000 0.249 370 P C -0.518 176.468 177.300 -0.523 0.000 1.229 370 P CA 0.203 63.011 63.100 -0.487 0.000 0.788 370 P CB -0.059 31.249 31.700 -0.653 0.000 1.072 371 W N 2.598 123.986 121.300 0.147 0.000 2.237 371 W HA 0.325 4.961 4.660 -0.039 0.000 0.335 371 W C -1.772 174.699 176.519 -0.080 0.000 1.230 371 W CA -2.486 54.931 57.345 0.119 0.000 1.253 371 W CB -0.411 29.068 29.460 0.032 0.000 1.129 371 W HN -0.154 nan 8.180 nan 0.000 0.590 372 P HA 0.058 nan 4.420 nan 0.000 0.274 372 P C -0.867 176.119 177.300 -0.523 0.000 1.237 372 P CA -0.196 62.252 63.100 -1.087 0.000 0.793 372 P CB 0.926 31.568 31.700 -1.762 0.000 0.977 373 N N -0.685 117.786 118.700 -0.383 0.000 2.619 373 N HA 0.184 4.901 4.740 -0.037 0.000 0.294 373 N C 0.898 176.380 175.510 -0.046 0.000 1.279 373 N CA -1.027 51.951 53.050 -0.120 0.000 0.867 373 N CB -0.184 38.326 38.487 0.039 0.000 1.329 373 N HN 0.043 nan 8.380 nan 0.000 0.557 374 V N -0.187 119.693 119.914 -0.056 0.000 2.439 374 V HA -0.262 3.836 4.120 -0.037 0.000 0.253 374 V C 0.685 176.756 176.094 -0.038 0.000 1.074 374 V CA 2.245 64.478 62.300 -0.110 0.000 1.076 374 V CB -0.770 30.842 31.823 -0.352 0.000 0.664 374 V HN 0.635 nan 8.190 nan 0.000 0.461 375 D N -0.047 120.358 120.400 0.008 0.000 2.317 375 D HA 0.039 4.656 4.640 -0.037 0.000 0.211 375 D C 2.049 178.396 176.300 0.078 0.000 0.966 375 D CA 1.198 55.234 54.000 0.060 0.000 0.876 375 D CB -0.109 40.758 40.800 0.112 0.000 0.927 375 D HN 0.585 nan 8.370 nan 0.000 0.519 376 A N -0.411 122.448 122.820 0.064 0.000 2.119 376 A HA -0.151 4.147 4.320 -0.037 0.000 0.217 376 A C 1.815 179.497 177.584 0.163 0.000 1.153 376 A CA 1.071 53.160 52.037 0.086 0.000 0.692 376 A CB -0.275 18.663 19.000 -0.102 0.000 0.799 376 A HN 0.230 nan 8.150 nan 0.000 0.458 377 H N -0.811 118.318 119.070 0.098 0.000 2.874 377 H HA 0.086 4.620 4.556 -0.038 0.000 0.264 377 H C 2.225 177.518 175.328 -0.058 0.000 1.007 377 H CA 1.049 57.078 56.048 -0.033 0.000 1.207 377 H CB 0.463 30.018 29.762 -0.345 0.000 1.487 377 H HN 0.617 nan 8.280 nan 0.000 0.505 378 S N -0.624 115.132 115.700 0.093 0.000 2.338 378 S HA -0.090 4.357 4.470 -0.037 0.000 0.218 378 S C 2.391 176.965 174.600 -0.043 0.000 1.032 378 S CA 1.103 59.324 58.200 0.034 0.000 0.999 378 S CB -1.002 62.217 63.200 0.032 0.000 0.905 378 S HN 0.359 nan 8.310 nan 0.000 0.439 379 G N 1.278 109.997 108.800 -0.135 0.000 2.432 379 G HA2 -0.114 3.824 3.960 -0.037 0.000 0.219 379 G HA3 -0.114 3.824 3.960 -0.037 0.000 0.219 379 G C 1.437 176.297 174.900 -0.067 0.000 1.135 379 G CA 0.897 45.776 45.100 -0.367 0.000 0.767 379 G HN 0.447 nan 8.290 nan 0.000 0.550 380 V N 1.038 120.987 119.914 0.059 0.000 2.332 380 V HA -0.171 3.926 4.120 -0.037 0.000 0.248 380 V C 2.921 179.106 176.094 0.151 0.000 1.055 380 V CA 1.563 63.941 62.300 0.130 0.000 1.038 380 V CB -0.347 31.556 31.823 0.134 0.000 0.651 380 V HN 0.384 nan 8.190 nan 0.000 0.450 381 L N -0.923 120.375 121.223 0.124 0.000 2.046 381 L HA -0.180 4.138 4.340 -0.037 0.000 0.208 381 L C 2.405 179.438 176.870 0.272 0.000 1.077 381 L CA 1.560 56.496 54.840 0.161 0.000 0.747 381 L CB -0.684 41.405 42.059 0.051 0.000 0.896 381 L HN 0.314 nan 8.230 nan 0.000 0.432 382 L N -0.423 120.873 121.223 0.122 0.000 2.056 382 L HA -0.204 4.114 4.340 -0.037 0.000 0.207 382 L C 2.827 179.845 176.870 0.246 0.000 1.078 382 L CA 1.095 56.031 54.840 0.160 0.000 0.749 382 L CB -0.754 41.242 42.059 -0.106 0.000 0.901 382 L HN 0.367 nan 8.230 nan 0.000 0.433 383 Q N 0.173 120.110 119.800 0.228 0.000 2.124 383 Q HA -0.287 4.031 4.340 -0.037 0.000 0.202 383 Q C 2.245 178.334 176.000 0.148 0.000 0.977 383 Q CA 1.929 57.861 55.803 0.215 0.000 0.850 383 Q CB -0.528 28.349 28.738 0.232 0.000 0.901 383 Q HN 0.549 nan 8.270 nan 0.000 0.429 384 Y N 0.517 120.826 120.300 0.016 0.000 2.165 384 Y HA -0.255 4.272 4.550 -0.038 0.000 0.286 384 Y C 1.365 177.123 175.900 -0.238 0.000 1.155 384 Y CA 1.845 59.859 58.100 -0.144 0.000 1.164 384 Y CB -0.575 37.719 38.460 -0.277 0.000 0.978 384 Y HN 0.129 nan 8.280 nan 0.000 0.513 385 Y N -0.023 120.314 120.300 0.062 0.000 2.578 385 Y HA 0.195 4.722 4.550 -0.038 0.000 0.297 385 Y C 2.008 177.829 175.900 -0.131 0.000 1.176 385 Y CA 0.704 58.769 58.100 -0.059 0.000 1.315 385 Y CB -0.175 38.364 38.460 0.133 0.000 1.031 385 Y HN 0.299 nan 8.280 nan 0.000 0.524 386 G N 0.033 108.840 108.800 0.012 0.000 2.176 386 G HA2 -0.325 3.613 3.960 -0.037 0.000 0.232 386 G HA3 -0.325 3.613 3.960 -0.037 0.000 0.232 386 G C 0.495 175.470 174.900 0.124 0.000 0.986 386 G CA 0.056 45.182 45.100 0.043 0.000 0.643 386 G HN 0.318 nan 8.290 nan 0.000 0.522 387 M N 3.192 122.854 119.600 0.103 0.000 3.176 387 M HA 0.403 4.861 4.480 -0.037 0.000 0.284 387 M C 1.600 178.033 176.300 0.222 0.000 1.392 387 M CA 0.751 56.145 55.300 0.158 0.000 1.520 387 M CB -0.044 32.577 32.600 0.034 0.000 1.100 387 M HN 0.332 nan 8.290 nan 0.000 0.555 388 T N -1.201 113.420 114.554 0.111 0.000 3.122 388 T HA 0.144 4.471 4.350 -0.037 0.000 0.250 388 T C 0.261 174.903 174.700 -0.097 0.000 1.067 388 T CA -0.394 61.754 62.100 0.080 0.000 0.966 388 T CB -0.141 68.740 68.868 0.023 0.000 1.002 388 T HN 0.634 nan 8.240 nan 0.000 0.542 389 E N 3.237 123.298 120.200 -0.232 0.000 1.814 389 E HA 0.143 4.471 4.350 -0.037 0.000 0.264 389 E C 1.449 177.705 176.600 -0.573 0.000 1.179 389 E CA -0.414 55.689 56.400 -0.495 0.000 0.972 389 E CB 0.119 29.131 29.700 -1.148 0.000 1.077 389 E HN 0.695 nan 8.360 nan 0.000 0.417 390 M N 0.807 120.017 119.600 -0.650 0.000 2.195 390 M HA -0.224 4.233 4.480 -0.037 0.000 0.260 390 M C 0.817 176.838 176.300 -0.466 0.000 1.066 390 M CA 1.713 56.475 55.300 -0.896 0.000 1.089 390 M CB -0.802 31.623 32.600 -0.292 0.000 1.377 390 M HN 0.171 nan 8.290 nan 0.000 0.411 391 N N -0.807 117.776 118.700 -0.196 0.000 2.550 391 N HA -0.095 4.623 4.740 -0.037 0.000 0.186 391 N C 1.175 176.683 175.510 -0.004 0.000 1.110 391 N CA 0.561 53.588 53.050 -0.038 0.000 0.912 391 N CB -0.026 38.420 38.487 -0.068 0.000 0.968 391 N HN 0.399 nan 8.380 nan 0.000 0.448 392 Y N -0.078 120.165 120.300 -0.095 0.000 2.497 392 Y HA 0.030 4.561 4.550 -0.032 0.000 0.265 392 Y C 1.324 177.370 175.900 0.243 0.000 1.111 392 Y CA 0.218 58.390 58.100 0.121 0.000 1.288 392 Y CB 0.032 38.672 38.460 0.298 0.000 1.082 392 Y HN -0.011 nan 8.280 nan 0.000 0.536 393 Y N 0.393 120.782 120.300 0.148 0.000 2.069 393 Y HA -0.307 4.219 4.550 -0.040 0.000 0.278 393 Y C 2.584 178.522 175.900 0.063 0.000 1.175 393 Y CA 1.763 59.917 58.100 0.090 0.000 1.134 393 Y CB -1.610 36.939 38.460 0.149 0.000 0.965 393 Y HN 0.043 nan 8.280 nan 0.000 0.498 394 T N -0.361 114.367 114.554 0.290 0.000 2.897 394 T HA -0.121 4.206 4.350 -0.037 0.000 0.271 394 T C 2.191 176.970 174.700 0.132 0.000 1.084 394 T CA 1.179 63.429 62.100 0.249 0.000 1.123 394 T CB -0.666 68.325 68.868 0.205 0.000 0.865 394 T HN 0.151 nan 8.240 nan 0.000 0.496 395 V N 1.407 121.282 119.914 -0.064 0.000 2.358 395 V HA -0.099 3.999 4.120 -0.037 0.000 0.246 395 V C 2.457 178.527 176.094 -0.039 0.000 1.047 395 V CA 1.300 63.498 62.300 -0.169 0.000 1.035 395 V CB -0.680 30.797 31.823 -0.576 0.000 0.658 395 V HN 0.473 nan 8.190 nan 0.000 0.452 396 L N -1.247 119.935 121.223 -0.068 0.000 2.012 396 L HA -0.204 4.114 4.340 -0.037 0.000 0.210 396 L C 2.460 179.456 176.870 0.209 0.000 1.073 396 L CA 1.745 56.582 54.840 -0.004 0.000 0.748 396 L CB -0.781 41.064 42.059 -0.358 0.000 0.891 396 L HN 0.289 nan 8.230 nan 0.000 0.431 397 F N 1.348 121.371 119.950 0.121 0.000 2.091 397 F HA -0.182 4.335 4.527 -0.017 0.000 0.299 397 F C 2.293 178.185 175.800 0.153 0.000 1.103 397 F CA 1.258 59.335 58.000 0.128 0.000 1.228 397 F CB -1.115 37.943 39.000 0.096 0.000 0.984 397 F HN 0.017 nan 8.300 nan 0.000 0.477 398 G N 0.031 109.044 108.800 0.354 0.000 2.586 398 G HA2 -0.282 3.656 3.960 -0.037 0.000 0.218 398 G HA3 -0.282 3.656 3.960 -0.037 0.000 0.218 398 G C 1.907 177.033 174.900 0.377 0.000 1.216 398 G CA 1.783 47.027 45.100 0.240 0.000 0.786 398 G HN 0.323 nan 8.290 nan 0.000 0.583 399 V N 0.732 120.809 119.914 0.272 0.000 2.324 399 V HA -0.212 3.885 4.120 -0.037 0.000 0.250 399 V C 3.058 179.327 176.094 0.292 0.000 1.060 399 V CA 2.406 64.821 62.300 0.192 0.000 1.042 399 V CB -0.579 31.207 31.823 -0.062 0.000 0.650 399 V HN 0.515 nan 8.190 nan 0.000 0.450 400 S N -0.158 115.753 115.700 0.351 0.000 2.355 400 S HA -0.255 4.192 4.470 -0.037 0.000 0.222 400 S C 2.187 177.021 174.600 0.391 0.000 1.031 400 S CA 1.808 60.248 58.200 0.400 0.000 0.993 400 S CB -0.321 63.129 63.200 0.416 0.000 0.859 400 S HN 0.487 nan 8.310 nan 0.000 0.453 401 R N 1.626 122.400 120.500 0.457 0.000 2.139 401 R HA 0.057 4.375 4.340 -0.037 0.000 0.243 401 R C 2.169 178.711 176.300 0.404 0.000 1.145 401 R CA 1.714 58.075 56.100 0.435 0.000 0.976 401 R CB -1.252 29.271 30.300 0.373 0.000 0.866 401 R HN 0.446 nan 8.270 nan 0.000 0.449 402 A N 0.670 123.725 122.820 0.392 0.000 1.927 402 A HA -0.202 4.096 4.320 -0.037 0.000 0.220 402 A C 2.186 179.813 177.584 0.072 0.000 1.185 402 A CA 1.897 53.987 52.037 0.087 0.000 0.639 402 A CB -0.765 18.026 19.000 -0.348 0.000 0.820 402 A HN 0.397 nan 8.150 nan 0.000 0.451 403 L N -1.175 120.126 121.223 0.130 0.000 2.079 403 L HA -0.176 4.142 4.340 -0.037 0.000 0.210 403 L C 2.715 179.757 176.870 0.287 0.000 1.081 403 L CA 1.319 56.297 54.840 0.231 0.000 0.752 403 L CB -0.812 41.398 42.059 0.252 0.000 0.896 403 L HN 0.512 nan 8.230 nan 0.000 0.433 404 G N -0.334 108.624 108.800 0.263 0.000 2.437 404 G HA2 -0.095 3.843 3.960 -0.037 0.000 0.212 404 G HA3 -0.095 3.843 3.960 -0.037 0.000 0.212 404 G C 1.629 176.706 174.900 0.296 0.000 1.174 404 G CA 0.699 45.963 45.100 0.274 0.000 0.811 404 G HN 0.272 nan 8.290 nan 0.000 0.537 405 V N -0.182 119.929 119.914 0.330 0.000 2.515 405 V HA 0.029 4.126 4.120 -0.037 0.000 0.250 405 V C 2.589 178.814 176.094 0.219 0.000 1.058 405 V CA 1.482 63.983 62.300 0.335 0.000 1.064 405 V CB -0.487 31.564 31.823 0.380 0.000 0.675 405 V HN 0.283 nan 8.190 nan 0.000 0.461 406 L N 0.676 121.992 121.223 0.154 0.000 2.179 406 L HA 0.134 4.452 4.340 -0.037 0.000 0.208 406 L C 3.053 179.990 176.870 0.112 0.000 1.096 406 L CA 1.222 56.116 54.840 0.090 0.000 0.779 406 L CB -0.970 41.079 42.059 -0.017 0.000 0.922 406 L HN 0.383 nan 8.230 nan 0.000 0.443 407 A N 0.245 123.137 122.820 0.120 0.000 1.873 407 A HA -0.322 3.975 4.320 -0.037 0.000 0.218 407 A C 2.262 179.894 177.584 0.079 0.000 1.193 407 A CA 2.281 54.320 52.037 0.003 0.000 0.629 407 A CB -0.629 18.299 19.000 -0.120 0.000 0.826 407 A HN 0.409 nan 8.150 nan 0.000 0.447 408 Q N -0.834 118.975 119.800 0.015 0.000 2.119 408 Q HA -0.095 4.222 4.340 -0.037 0.000 0.201 408 Q C 1.808 177.841 176.000 0.055 0.000 0.972 408 Q CA 1.581 57.347 55.803 -0.062 0.000 0.847 408 Q CB -0.531 27.907 28.738 -0.499 0.000 0.903 408 Q HN 0.484 nan 8.270 nan 0.000 0.433 409 L N 0.029 121.296 121.223 0.073 0.000 2.079 409 L HA -0.095 4.222 4.340 -0.037 0.000 0.210 409 L C 1.949 178.821 176.870 0.004 0.000 1.081 409 L CA 1.698 56.574 54.840 0.061 0.000 0.752 409 L CB -0.510 41.579 42.059 0.051 0.000 0.896 409 L HN 0.394 nan 8.230 nan 0.000 0.433 410 I N -2.373 118.196 120.570 -0.002 0.000 2.493 410 I HA -0.289 3.859 4.170 -0.037 0.000 0.254 410 I C 1.983 177.987 176.117 -0.189 0.000 1.160 410 I CA 1.186 62.455 61.300 -0.050 0.000 1.445 410 I CB -0.329 37.648 38.000 -0.037 0.000 1.086 410 I HN 0.350 nan 8.210 nan 0.000 0.433 411 W N 0.737 121.946 121.300 -0.151 0.000 2.407 411 W HA -0.130 4.505 4.660 -0.042 0.000 0.305 411 W C 2.923 179.197 176.519 -0.408 0.000 1.196 411 W CA 1.052 58.239 57.345 -0.264 0.000 1.311 411 W CB -0.534 28.763 29.460 -0.271 0.000 1.135 411 W HN -0.087 nan 8.180 nan 0.000 0.514 412 S N 0.371 115.944 115.700 -0.212 0.000 2.378 412 S HA -0.315 4.133 4.470 -0.037 0.000 0.229 412 S C 1.750 176.159 174.600 -0.318 0.000 1.052 412 S CA 1.942 59.834 58.200 -0.513 0.000 1.084 412 S CB -0.443 62.719 63.200 -0.062 0.000 0.950 412 S HN 0.108 nan 8.310 nan 0.000 0.440 413 R N 1.204 121.653 120.500 -0.085 0.000 2.075 413 R HA 0.174 4.492 4.340 -0.037 0.000 0.232 413 R C 2.416 178.772 176.300 0.094 0.000 1.126 413 R CA 1.331 57.474 56.100 0.073 0.000 0.963 413 R CB -1.117 29.234 30.300 0.084 0.000 0.858 413 R HN 0.410 nan 8.270 nan 0.000 0.435 414 A N 0.250 123.058 122.820 -0.021 0.000 1.908 414 A HA -0.115 4.183 4.320 -0.037 0.000 0.218 414 A C 1.938 179.482 177.584 -0.067 0.000 1.181 414 A CA 1.355 53.315 52.037 -0.127 0.000 0.627 414 A CB -0.570 18.057 19.000 -0.621 0.000 0.818 414 A HN 0.279 nan 8.150 nan 0.000 0.445 415 L N -0.899 120.264 121.223 -0.100 0.000 2.599 415 L HA 0.176 4.493 4.340 -0.037 0.000 0.230 415 L C 1.557 178.462 176.870 0.058 0.000 1.141 415 L CA 0.398 55.209 54.840 -0.047 0.000 0.877 415 L CB -0.445 41.490 42.059 -0.206 0.000 1.009 415 L HN 0.579 nan 8.230 nan 0.000 0.447 416 G N -0.052 108.786 108.800 0.063 0.000 2.221 416 G HA2 -0.294 3.644 3.960 -0.037 0.000 0.265 416 G HA3 -0.294 3.644 3.960 -0.037 0.000 0.265 416 G C 0.084 175.160 174.900 0.294 0.000 1.041 416 G CA -0.423 44.778 45.100 0.168 0.000 0.807 416 G HN 0.095 nan 8.290 nan 0.000 0.502 417 F N 1.208 121.235 119.950 0.128 0.000 2.608 417 F HA 0.279 4.780 4.527 -0.044 0.000 0.380 417 F C -0.189 175.664 175.800 0.087 0.000 1.083 417 F CA -1.999 56.065 58.000 0.107 0.000 1.266 417 F CB -0.109 38.957 39.000 0.109 0.000 1.076 417 F HN 0.095 nan 8.300 nan 0.000 0.574 418 P HA 0.150 nan 4.420 nan 0.000 0.289 418 P C -0.538 176.831 177.300 0.115 0.000 1.299 418 P CA -0.640 62.555 63.100 0.159 0.000 0.766 418 P CB 0.911 32.678 31.700 0.111 0.000 1.226 419 L N 0.187 121.465 121.223 0.090 0.000 2.499 419 L HA 0.042 4.360 4.340 -0.037 0.000 0.273 419 L C 0.586 177.489 176.870 0.055 0.000 1.195 419 L CA 0.366 55.243 54.840 0.063 0.000 0.882 419 L CB -0.443 41.651 42.059 0.059 0.000 1.133 419 L HN 0.352 nan 8.230 nan 0.000 0.483 420 E N 5.968 126.198 120.200 0.049 0.000 2.052 420 E HA 0.184 4.511 4.350 -0.037 0.000 0.283 420 E C -0.759 175.876 176.600 0.058 0.000 1.071 420 E CA -0.472 55.972 56.400 0.072 0.000 0.851 420 E CB 0.326 30.101 29.700 0.125 0.000 1.066 420 E HN 0.448 nan 8.360 nan 0.000 0.396 421 R N 5.509 126.039 120.500 0.050 0.000 2.984 421 R HA 0.252 4.570 4.340 -0.037 0.000 0.252 421 R C -2.552 173.766 176.300 0.029 0.000 1.842 421 R CA -1.252 54.869 56.100 0.035 0.000 1.389 421 R CB 0.652 30.970 30.300 0.030 0.000 1.454 421 R HN 0.579 nan 8.270 nan 0.000 0.578 422 P HA 0.368 nan 4.420 nan 0.000 0.279 422 P C -0.698 176.606 177.300 0.007 0.000 1.282 422 P CA -0.680 62.431 63.100 0.019 0.000 0.788 422 P CB 1.011 32.726 31.700 0.024 0.000 1.139 423 K N 0.250 120.649 120.400 -0.001 0.000 2.172 423 K HA 0.455 4.753 4.320 -0.037 0.000 0.276 423 K C -0.212 176.376 176.600 -0.020 0.000 1.013 423 K CA -0.288 55.994 56.287 -0.009 0.000 0.913 423 K CB 0.325 32.819 32.500 -0.009 0.000 1.055 423 K HN 0.617 nan 8.250 nan 0.000 0.461 424 S N 3.134 118.820 115.700 -0.024 0.000 2.607 424 S HA 0.800 5.248 4.470 -0.037 0.000 0.303 424 S C -0.605 173.970 174.600 -0.041 0.000 1.086 424 S CA -0.902 57.275 58.200 -0.039 0.000 0.995 424 S CB 1.361 64.539 63.200 -0.036 0.000 1.084 424 S HN 0.584 nan 8.310 nan 0.000 0.507 425 M N 2.035 121.599 119.600 -0.061 0.000 2.631 425 M HA 0.622 5.080 4.480 -0.037 0.000 0.288 425 M C -0.565 175.701 176.300 -0.057 0.000 1.260 425 M CA -0.200 55.068 55.300 -0.053 0.000 0.842 425 M CB 2.459 35.019 32.600 -0.067 0.000 1.743 425 M HN 1.017 nan 8.290 nan 0.000 0.461 426 S N -0.540 115.142 115.700 -0.031 0.000 2.722 426 S HA 0.473 4.920 4.470 -0.037 0.000 0.292 426 S C 0.496 175.101 174.600 0.008 0.000 1.135 426 S CA -0.403 57.789 58.200 -0.013 0.000 1.003 426 S CB 1.255 64.457 63.200 0.004 0.000 1.067 426 S HN 0.743 nan 8.310 nan 0.000 0.546 427 T N 1.232 115.818 114.554 0.053 0.000 2.746 427 T HA -0.108 4.220 4.350 -0.037 0.000 0.267 427 T C 1.182 175.930 174.700 0.080 0.000 1.039 427 T CA 1.679 63.850 62.100 0.119 0.000 1.142 427 T CB -0.615 68.357 68.868 0.172 0.000 0.866 427 T HN 0.636 nan 8.240 nan 0.000 0.444 428 D N 0.765 121.195 120.400 0.050 0.000 2.104 428 D HA -0.065 4.552 4.640 -0.037 0.000 0.194 428 D C 2.387 178.705 176.300 0.029 0.000 0.994 428 D CA 1.395 55.417 54.000 0.035 0.000 0.830 428 D CB -0.636 40.179 40.800 0.024 0.000 0.959 428 D HN 0.476 nan 8.370 nan 0.000 0.452 429 G N 0.700 109.513 108.800 0.022 0.000 2.432 429 G HA2 -0.189 3.748 3.960 -0.037 0.000 0.219 429 G HA3 -0.189 3.748 3.960 -0.037 0.000 0.219 429 G C 1.743 176.652 174.900 0.015 0.000 1.135 429 G CA 0.107 45.214 45.100 0.012 0.000 0.767 429 G HN 0.248 nan 8.290 nan 0.000 0.550 430 L N 0.092 121.330 121.223 0.025 0.000 2.095 430 L HA 0.092 4.410 4.340 -0.037 0.000 0.204 430 L C 2.848 179.747 176.870 0.048 0.000 1.080 430 L CA 0.655 55.515 54.840 0.034 0.000 0.759 430 L CB -0.223 41.864 42.059 0.046 0.000 0.914 430 L HN 0.236 nan 8.230 nan 0.000 0.439 431 I N 0.221 120.825 120.570 0.057 0.000 2.145 431 I HA -0.336 3.812 4.170 -0.037 0.000 0.244 431 I C 2.753 178.888 176.117 0.030 0.000 1.075 431 I CA 1.533 62.860 61.300 0.046 0.000 1.332 431 I CB -0.730 37.296 38.000 0.044 0.000 1.033 431 I HN 0.215 nan 8.210 nan 0.000 0.410 432 A N 0.644 123.479 122.820 0.025 0.000 1.930 432 A HA -0.047 4.251 4.320 -0.037 0.000 0.217 432 A C 1.444 179.038 177.584 0.015 0.000 1.175 432 A CA 0.627 52.674 52.037 0.017 0.000 0.627 432 A CB -0.665 18.343 19.000 0.014 0.000 0.815 432 A HN 0.267 nan 8.150 nan 0.000 0.443 433 L N 0.000 121.233 121.223 0.016 0.000 2.949 433 L HA 0.000 4.318 4.340 -0.037 0.000 0.249 433 L CA 0.000 54.848 54.840 0.013 0.000 0.813 433 L CB 0.000 42.066 42.059 0.011 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502