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 1hwy_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRQTQEQ KRNRVRGILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSHQRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDED LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPNMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFIENA SYMSILGMTP GFGDKTFAVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC VAVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPQADKIF LERNIMVIPD LYLNAGGVTV SYFQILKNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T 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 0.000 177.584 177.584 -0.000 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 D N 1.955 122.355 120.400 -0.001 0.000 2.396 2 D HA 0.070 4.713 4.640 0.004 0.000 0.255 2 D C 1.485 177.785 176.300 -0.001 0.000 1.224 2 D CA 0.714 54.715 54.000 0.001 0.000 0.894 2 D CB -0.228 40.574 40.800 0.003 0.000 0.939 2 D HN 0.530 nan 8.370 nan 0.000 0.506 3 R N -0.241 120.259 120.500 -0.000 0.000 3.682 3 R HA -0.256 4.086 4.340 0.004 0.000 0.519 3 R C 0.313 176.612 176.300 -0.002 0.000 0.241 3 R CA 1.053 57.152 56.100 -0.001 0.000 1.619 3 R CB -1.630 28.669 30.300 -0.002 0.000 0.923 3 R HN 0.276 nan 8.270 nan 0.000 0.598 4 E N 3.173 123.370 120.200 -0.004 0.000 2.328 4 E HA 0.102 4.454 4.350 0.004 0.000 0.265 4 E C -0.304 176.292 176.600 -0.008 0.000 1.057 4 E CA 0.658 57.054 56.400 -0.007 0.000 0.916 4 E CB -0.050 29.645 29.700 -0.009 0.000 0.993 4 E HN 0.460 nan 8.360 nan 0.000 0.446 5 D N 3.087 123.483 120.400 -0.007 0.000 2.826 5 D HA -0.120 4.522 4.640 0.004 0.000 0.200 5 D C -1.390 174.911 176.300 0.002 0.000 1.010 5 D CA 0.196 54.193 54.000 -0.006 0.000 0.832 5 D CB -0.623 40.170 40.800 -0.012 0.000 0.953 5 D HN 0.351 nan 8.370 nan 0.000 0.432 6 D N 1.353 121.755 120.400 0.004 0.000 2.621 6 D HA 0.327 4.969 4.640 0.004 0.000 0.274 6 D C -2.469 173.840 176.300 0.015 0.000 1.215 6 D CA -1.188 52.817 54.000 0.008 0.000 0.810 6 D CB 0.784 41.585 40.800 0.003 0.000 1.248 6 D HN 0.111 nan 8.370 nan 0.000 0.517 7 P HA 0.186 nan 4.420 nan 0.000 0.272 7 P C 0.026 177.366 177.300 0.067 0.000 1.230 7 P CA -0.501 62.615 63.100 0.027 0.000 0.788 7 P CB 0.536 32.239 31.700 0.005 0.000 0.949 8 N N 1.858 120.596 118.700 0.064 0.000 2.406 8 N HA -0.025 4.717 4.740 0.004 0.000 0.265 8 N C 0.809 176.423 175.510 0.173 0.000 1.203 8 N CA -0.108 53.008 53.050 0.111 0.000 0.945 8 N CB -0.076 38.463 38.487 0.087 0.000 1.165 8 N HN 0.414 nan 8.380 nan 0.000 0.485 9 F N 3.906 123.880 119.950 0.040 0.000 2.141 9 F HA -0.323 4.207 4.527 0.004 0.000 0.300 9 F C 1.491 177.338 175.800 0.078 0.000 1.079 9 F CA 1.245 59.278 58.000 0.055 0.000 1.264 9 F CB -0.064 38.984 39.000 0.081 0.000 1.011 9 F HN 0.582 nan 8.300 nan 0.000 0.487 10 F N 1.132 121.056 119.950 -0.042 0.000 2.163 10 F HA -0.104 4.426 4.527 0.004 0.000 0.297 10 F C 2.194 177.934 175.800 -0.101 0.000 1.094 10 F CA 1.604 59.529 58.000 -0.126 0.000 1.290 10 F CB -0.479 38.487 39.000 -0.056 0.000 1.017 10 F HN -0.237 nan 8.300 nan 0.000 0.483 11 K N -0.203 120.148 120.400 -0.082 0.000 2.148 11 K HA -0.184 4.138 4.320 0.004 0.000 0.204 11 K C 2.133 178.558 176.600 -0.291 0.000 1.050 11 K CA 1.513 57.694 56.287 -0.176 0.000 0.942 11 K CB -0.265 32.209 32.500 -0.043 0.000 0.724 11 K HN 0.386 nan 8.250 nan 0.000 0.446 12 M N 0.883 120.316 119.600 -0.278 0.000 2.126 12 M HA -0.209 4.273 4.480 0.004 0.000 0.259 12 M C 1.952 177.782 176.300 -0.783 0.000 1.073 12 M CA 1.778 56.789 55.300 -0.482 0.000 1.103 12 M CB -0.142 32.300 32.600 -0.263 0.000 1.284 12 M HN -0.085 nan 8.290 nan 0.000 0.420 13 V N 0.674 120.288 119.914 -0.499 0.000 2.380 13 V HA -0.306 3.817 4.120 0.004 0.000 0.251 13 V C 2.224 178.198 176.094 -0.199 0.000 1.063 13 V CA 2.388 64.582 62.300 -0.178 0.000 1.055 13 V CB -1.123 30.626 31.823 -0.123 0.000 0.657 13 V HN 0.603 nan 8.190 nan 0.000 0.455 14 E N 0.117 120.069 120.200 -0.412 0.000 2.077 14 E HA -0.167 4.186 4.350 0.004 0.000 0.193 14 E C 2.318 178.819 176.600 -0.165 0.000 0.989 14 E CA 1.276 57.473 56.400 -0.339 0.000 0.800 14 E CB -0.436 28.980 29.700 -0.475 0.000 0.746 14 E HN 0.624 nan 8.360 nan 0.000 0.452 15 G N 0.313 108.941 108.800 -0.286 0.000 2.453 15 G HA2 -0.262 3.700 3.960 0.004 0.000 0.215 15 G HA3 -0.262 3.700 3.960 0.004 0.000 0.215 15 G C 1.323 176.092 174.900 -0.218 0.000 1.201 15 G CA 0.741 45.691 45.100 -0.251 0.000 0.784 15 G HN 0.276 nan 8.290 nan 0.000 0.545 16 F N -0.053 119.707 119.950 -0.317 0.000 2.085 16 F HA -0.192 4.337 4.527 0.004 0.000 0.299 16 F C 2.357 177.636 175.800 -0.868 0.000 1.096 16 F CA 1.263 58.879 58.000 -0.640 0.000 1.227 16 F CB -0.442 38.054 39.000 -0.841 0.000 0.983 16 F HN 0.174 nan 8.300 nan 0.000 0.482 17 F N 1.621 121.245 119.950 -0.543 0.000 2.091 17 F HA -0.278 4.252 4.527 0.004 0.000 0.299 17 F C 2.124 177.813 175.800 -0.186 0.000 1.103 17 F CA 1.925 59.776 58.000 -0.248 0.000 1.228 17 F CB -0.545 38.356 39.000 -0.164 0.000 0.984 17 F HN -0.107 nan 8.300 nan 0.000 0.477 18 D N 0.529 120.937 120.400 0.013 0.000 2.104 18 D HA -0.226 4.416 4.640 0.004 0.000 0.194 18 D C 2.331 178.523 176.300 -0.181 0.000 0.994 18 D CA 1.929 55.894 54.000 -0.058 0.000 0.830 18 D CB -0.552 40.245 40.800 -0.004 0.000 0.959 18 D HN 0.502 nan 8.370 nan 0.000 0.452 19 R N 0.506 120.897 120.500 -0.181 0.000 2.105 19 R HA -0.044 4.299 4.340 0.004 0.000 0.239 19 R C 2.369 178.536 176.300 -0.223 0.000 1.135 19 R CA 1.602 57.600 56.100 -0.170 0.000 0.967 19 R CB -1.068 29.157 30.300 -0.126 0.000 0.861 19 R HN 0.147 nan 8.270 nan 0.000 0.442 20 G N 1.089 109.718 108.800 -0.285 0.000 2.408 20 G HA2 -0.172 3.790 3.960 0.004 0.000 0.217 20 G HA3 -0.172 3.790 3.960 0.004 0.000 0.217 20 G C 1.688 176.365 174.900 -0.371 0.000 1.150 20 G CA 0.582 45.505 45.100 -0.296 0.000 0.776 20 G HN 0.470 nan 8.290 nan 0.000 0.542 21 A N 0.616 123.163 122.820 -0.456 0.000 2.076 21 A HA 0.053 4.375 4.320 0.004 0.000 0.220 21 A C 2.627 180.050 177.584 -0.269 0.000 1.160 21 A CA 2.166 53.953 52.037 -0.417 0.000 0.653 21 A CB -0.325 18.432 19.000 -0.405 0.000 0.801 21 A HN 0.319 nan 8.150 nan 0.000 0.455 22 S N -0.268 115.294 115.700 -0.231 0.000 2.336 22 S HA 0.018 4.490 4.470 0.004 0.000 0.216 22 S C 1.665 176.148 174.600 -0.195 0.000 1.032 22 S CA 1.096 59.193 58.200 -0.172 0.000 0.973 22 S CB -0.416 62.704 63.200 -0.132 0.000 0.888 22 S HN 0.558 nan 8.310 nan 0.000 0.455 23 I N 2.189 122.603 120.570 -0.259 0.000 2.800 23 I HA -0.127 4.046 4.170 0.004 0.000 0.266 23 I C 1.828 177.663 176.117 -0.470 0.000 1.249 23 I CA 0.753 61.829 61.300 -0.373 0.000 1.458 23 I CB -0.312 37.385 38.000 -0.504 0.000 1.093 23 I HN 0.253 nan 8.210 nan 0.000 0.466 24 V N -3.462 116.243 119.914 -0.349 0.000 3.219 24 V HA 0.068 4.190 4.120 0.004 0.000 0.240 24 V C 2.070 178.042 176.094 -0.203 0.000 1.222 24 V CA 0.432 62.566 62.300 -0.276 0.000 1.181 24 V CB -0.362 31.285 31.823 -0.294 0.000 0.941 24 V HN 0.299 nan 8.190 nan 0.000 0.471 25 E N 1.243 121.316 120.200 -0.212 0.000 2.257 25 E HA -0.434 3.918 4.350 0.004 0.000 0.229 25 E C 1.848 178.365 176.600 -0.139 0.000 1.089 25 E CA 2.774 59.064 56.400 -0.184 0.000 0.947 25 E CB -0.404 29.217 29.700 -0.132 0.000 0.808 25 E HN 0.712 nan 8.360 nan 0.000 0.471 26 D N -0.030 120.317 120.400 -0.088 0.000 2.120 26 D HA -0.222 4.421 4.640 0.004 0.000 0.191 26 D C 1.933 178.206 176.300 -0.044 0.000 0.994 26 D CA 1.670 55.641 54.000 -0.047 0.000 0.838 26 D CB -0.318 40.474 40.800 -0.014 0.000 0.976 26 D HN 0.222 nan 8.370 nan 0.000 0.447 27 K N 0.602 120.986 120.400 -0.027 0.000 2.160 27 K HA -0.165 4.157 4.320 0.004 0.000 0.206 27 K C 2.456 179.023 176.600 -0.055 0.000 1.047 27 K CA 0.754 57.033 56.287 -0.013 0.000 0.930 27 K CB -0.199 32.321 32.500 0.034 0.000 0.720 27 K HN 0.146 nan 8.250 nan 0.000 0.450 28 L N 0.369 121.504 121.223 -0.147 0.000 2.017 28 L HA -0.195 4.147 4.340 0.004 0.000 0.208 28 L C 2.404 179.204 176.870 -0.116 0.000 1.073 28 L CA 1.065 55.748 54.840 -0.261 0.000 0.745 28 L CB -0.494 41.197 42.059 -0.614 0.000 0.894 28 L HN 0.028 nan 8.230 nan 0.000 0.432 29 V N -0.181 119.679 119.914 -0.091 0.000 2.407 29 V HA -0.277 3.846 4.120 0.004 0.000 0.248 29 V C 2.409 178.509 176.094 0.009 0.000 1.055 29 V CA 1.861 64.151 62.300 -0.017 0.000 1.049 29 V CB -0.599 31.212 31.823 -0.021 0.000 0.662 29 V HN 0.525 nan 8.190 nan 0.000 0.455 30 E N 0.819 121.018 120.200 -0.002 0.000 1.996 30 E HA -0.279 4.074 4.350 0.004 0.000 0.197 30 E C 1.926 178.542 176.600 0.028 0.000 1.002 30 E CA 1.894 58.301 56.400 0.012 0.000 0.840 30 E CB -0.253 29.452 29.700 0.009 0.000 0.786 30 E HN 0.576 nan 8.360 nan 0.000 0.469 31 D N 0.944 121.364 120.400 0.032 0.000 2.157 31 D HA -0.208 4.434 4.640 0.004 0.000 0.191 31 D C 0.973 177.314 176.300 0.068 0.000 1.004 31 D CA 0.587 54.617 54.000 0.050 0.000 0.854 31 D CB -0.742 40.095 40.800 0.062 0.000 0.936 31 D HN 0.168 nan 8.370 nan 0.000 0.446 32 L N 1.075 122.351 121.223 0.088 0.000 2.667 32 L HA -0.069 4.274 4.340 0.004 0.000 0.278 32 L C 0.646 177.559 176.870 0.072 0.000 1.217 32 L CA 0.544 55.449 54.840 0.109 0.000 0.935 32 L CB 0.331 42.469 42.059 0.133 0.000 1.193 32 L HN -0.191 nan 8.230 nan 0.000 0.493 33 K N 2.253 122.692 120.400 0.064 0.000 2.402 33 K HA 0.139 4.461 4.320 0.004 0.000 0.204 33 K C 0.234 176.860 176.600 0.042 0.000 1.056 33 K CA 0.586 56.901 56.287 0.047 0.000 1.069 33 K CB -0.118 32.406 32.500 0.040 0.000 0.888 33 K HN 0.829 nan 8.250 nan 0.000 0.546 34 T N 1.309 115.892 114.554 0.049 0.000 2.561 34 T HA -0.060 4.292 4.350 0.004 0.000 0.245 34 T C 1.159 175.880 174.700 0.035 0.000 1.071 34 T CA -0.004 62.121 62.100 0.042 0.000 1.368 34 T CB 0.107 69.004 68.868 0.048 0.000 1.061 34 T HN 0.066 nan 8.240 nan 0.000 0.511 35 R N 3.033 123.551 120.500 0.029 0.000 2.888 35 R HA -0.276 4.067 4.340 0.004 0.000 0.406 35 R C 1.173 177.488 176.300 0.024 0.000 0.618 35 R CA 2.131 58.246 56.100 0.025 0.000 0.883 35 R CB -1.315 28.998 30.300 0.022 0.000 0.605 35 R HN 1.036 nan 8.270 nan 0.000 0.392 36 Q N 1.783 121.596 119.800 0.022 0.000 2.520 36 Q HA 0.070 4.412 4.340 0.004 0.000 0.320 36 Q C 0.098 176.113 176.000 0.024 0.000 1.104 36 Q CA 0.831 56.646 55.803 0.021 0.000 1.062 36 Q CB 0.395 29.145 28.738 0.020 0.000 1.005 36 Q HN 0.534 nan 8.270 nan 0.000 0.390 37 T N 1.382 115.949 114.554 0.023 0.000 2.661 37 T HA 0.251 4.604 4.350 0.004 0.000 0.274 37 T C -1.270 173.442 174.700 0.021 0.000 2.041 37 T CA 0.235 62.350 62.100 0.024 0.000 0.941 37 T CB 0.752 69.638 68.868 0.030 0.000 2.190 37 T HN 0.771 nan 8.240 nan 0.000 0.426 38 Q N -0.084 119.729 119.800 0.021 0.000 1.534 38 Q HA 0.447 4.790 4.340 0.004 0.000 0.144 38 Q C -0.149 175.862 176.000 0.018 0.000 0.430 38 Q CA -0.497 55.317 55.803 0.017 0.000 0.749 38 Q CB 0.219 28.965 28.738 0.015 0.000 0.769 38 Q HN 0.421 nan 8.270 nan 0.000 0.165 39 E N 0.386 120.596 120.200 0.017 0.000 2.651 39 E HA 0.185 4.537 4.350 0.004 0.000 0.208 39 E C 0.660 177.273 176.600 0.021 0.000 0.997 39 E CA -0.013 56.397 56.400 0.016 0.000 1.020 39 E CB 0.966 30.673 29.700 0.011 0.000 1.052 39 E HN 0.251 nan 8.360 nan 0.000 0.465 40 Q N 1.182 120.997 119.800 0.025 0.000 2.119 40 Q HA -0.029 4.313 4.340 0.004 0.000 0.201 40 Q C 1.715 177.738 176.000 0.040 0.000 0.972 40 Q CA 1.297 57.117 55.803 0.030 0.000 0.847 40 Q CB 0.133 28.889 28.738 0.029 0.000 0.903 40 Q HN 0.114 nan 8.270 nan 0.000 0.433 41 K N -0.396 120.029 120.400 0.041 0.000 2.074 41 K HA -0.186 4.137 4.320 0.004 0.000 0.209 41 K C 2.134 178.766 176.600 0.053 0.000 1.048 41 K CA 1.397 57.716 56.287 0.054 0.000 0.926 41 K CB -0.094 32.433 32.500 0.045 0.000 0.713 41 K HN 0.143 nan 8.250 nan 0.000 0.444 42 R N 0.623 121.142 120.500 0.032 0.000 2.082 42 R HA -0.101 4.242 4.340 0.004 0.000 0.234 42 R C 2.034 178.353 176.300 0.032 0.000 1.136 42 R CA 1.527 57.639 56.100 0.019 0.000 0.935 42 R CB -0.537 29.768 30.300 0.008 0.000 0.842 42 R HN 0.352 nan 8.270 nan 0.000 0.430 43 N N 0.684 119.404 118.700 0.035 0.000 2.094 43 N HA -0.229 4.513 4.740 0.004 0.000 0.191 43 N C 1.874 177.419 175.510 0.059 0.000 1.023 43 N CA 1.116 54.189 53.050 0.039 0.000 0.857 43 N CB -0.322 38.185 38.487 0.033 0.000 1.013 43 N HN 0.290 nan 8.380 nan 0.000 0.426 44 R N 1.265 121.810 120.500 0.074 0.000 2.070 44 R HA -0.064 4.278 4.340 0.004 0.000 0.232 44 R C 2.090 178.487 176.300 0.163 0.000 1.138 44 R CA 1.255 57.417 56.100 0.104 0.000 0.936 44 R CB -0.351 30.015 30.300 0.109 0.000 0.839 44 R HN -0.062 nan 8.270 nan 0.000 0.429 45 V N 1.556 121.574 119.914 0.173 0.000 2.660 45 V HA -0.242 3.880 4.120 0.004 0.000 0.257 45 V C 2.399 178.567 176.094 0.123 0.000 1.088 45 V CA 1.640 64.049 62.300 0.181 0.000 1.106 45 V CB -0.583 31.238 31.823 -0.004 0.000 0.686 45 V HN 0.331 nan 8.190 nan 0.000 0.481 46 R N 0.106 120.658 120.500 0.086 0.000 2.140 46 R HA 0.093 4.436 4.340 0.004 0.000 0.213 46 R C 2.373 178.719 176.300 0.078 0.000 1.059 46 R CA 1.128 57.266 56.100 0.064 0.000 1.000 46 R CB -1.044 29.277 30.300 0.036 0.000 0.910 46 R HN 0.534 nan 8.270 nan 0.000 0.455 47 G N 1.284 110.133 108.800 0.081 0.000 2.414 47 G HA2 -0.167 3.795 3.960 0.004 0.000 0.215 47 G HA3 -0.167 3.795 3.960 0.004 0.000 0.215 47 G C 1.611 176.548 174.900 0.062 0.000 1.188 47 G CA 0.339 45.475 45.100 0.060 0.000 0.783 47 G HN 0.171 nan 8.290 nan 0.000 0.537 48 I N 0.702 121.337 120.570 0.108 0.000 2.145 48 I HA -0.217 3.956 4.170 0.004 0.000 0.244 48 I C 2.647 178.802 176.117 0.064 0.000 1.075 48 I CA 1.001 62.351 61.300 0.083 0.000 1.332 48 I CB -0.292 37.831 38.000 0.205 0.000 1.033 48 I HN 0.117 nan 8.210 nan 0.000 0.410 49 L N 0.056 121.391 121.223 0.187 0.000 2.362 49 L HA -0.163 4.180 4.340 0.004 0.000 0.219 49 L C 2.676 179.617 176.870 0.118 0.000 1.134 49 L CA 0.905 55.896 54.840 0.250 0.000 0.807 49 L CB -0.554 41.686 42.059 0.301 0.000 0.927 49 L HN 0.275 nan 8.230 nan 0.000 0.447 50 R N 0.700 121.230 120.500 0.050 0.000 2.100 50 R HA -0.034 4.308 4.340 0.004 0.000 0.220 50 R C 2.240 178.504 176.300 -0.061 0.000 1.091 50 R CA 0.859 56.961 56.100 0.003 0.000 0.986 50 R CB 0.032 30.342 30.300 0.017 0.000 0.888 50 R HN 0.279 nan 8.270 nan 0.000 0.444 51 I N 0.613 121.130 120.570 -0.089 0.000 2.546 51 I HA -0.221 3.951 4.170 0.004 0.000 0.255 51 I C 1.883 177.844 176.117 -0.259 0.000 1.163 51 I CA 0.954 62.169 61.300 -0.143 0.000 1.457 51 I CB 0.012 37.938 38.000 -0.124 0.000 1.092 51 I HN 0.219 nan 8.210 nan 0.000 0.434 52 I N 0.437 120.808 120.570 -0.332 0.000 2.277 52 I HA -0.223 3.950 4.170 0.004 0.000 0.243 52 I C 2.423 178.403 176.117 -0.228 0.000 1.094 52 I CA 1.010 62.092 61.300 -0.363 0.000 1.393 52 I CB -0.363 37.484 38.000 -0.255 0.000 1.078 52 I HN 0.053 nan 8.210 nan 0.000 0.417 53 K N 0.958 121.163 120.400 -0.326 0.000 2.032 53 K HA -0.159 4.163 4.320 0.004 0.000 0.218 53 K C -1.525 175.130 176.600 0.090 0.000 1.054 53 K CA 1.306 57.443 56.287 -0.250 0.000 0.941 53 K CB -1.529 30.808 32.500 -0.270 0.000 0.720 53 K HN 0.314 nan 8.250 nan 0.000 0.449 54 P HA 0.043 nan 4.420 nan 0.000 0.274 54 P C -0.535 176.597 177.300 -0.279 0.000 1.237 54 P CA -0.098 63.023 63.100 0.034 0.000 0.793 54 P CB 0.818 32.495 31.700 -0.039 0.000 0.977 55 C N 2.831 121.981 119.300 -0.249 0.000 2.593 55 C HA 0.092 4.554 4.460 0.004 0.000 0.409 55 C C 2.257 177.081 174.990 -0.275 0.000 1.304 55 C CA -0.234 58.597 59.018 -0.312 0.000 2.007 55 C CB -1.094 26.553 27.740 -0.155 0.000 2.614 55 C HN 0.595 nan 8.230 nan 0.000 0.585 56 N N 1.100 119.616 118.700 -0.307 0.000 2.051 56 N HA -0.034 4.709 4.740 0.004 0.000 0.192 56 N C 0.363 175.628 175.510 -0.407 0.000 1.049 56 N CA 1.313 54.142 53.050 -0.368 0.000 0.845 56 N CB -0.116 38.104 38.487 -0.446 0.000 1.031 56 N HN 0.734 nan 8.380 nan 0.000 0.425 57 H N -0.902 118.197 119.070 0.049 0.000 2.600 57 H HA 0.532 5.091 4.556 0.004 0.000 0.357 57 H C -0.937 174.565 175.328 0.291 0.000 1.106 57 H CA -0.640 55.536 56.048 0.213 0.000 1.193 57 H CB 2.239 32.185 29.762 0.307 0.000 1.594 57 H HN -0.227 nan 8.280 nan 0.000 0.526 58 V N 4.164 124.263 119.914 0.308 0.000 2.569 58 V HA 0.138 4.260 4.120 0.004 0.000 0.301 58 V C -0.588 175.506 176.094 0.001 0.000 1.044 58 V CA -0.693 61.706 62.300 0.166 0.000 0.874 58 V CB 2.384 34.248 31.823 0.070 0.000 1.002 58 V HN 0.436 nan 8.190 nan 0.000 0.424 59 L N 4.654 125.682 121.223 -0.325 0.000 2.307 59 L HA 0.774 5.116 4.340 0.004 0.000 0.284 59 L C 0.050 176.780 176.870 -0.234 0.000 1.023 59 L CA 0.532 55.068 54.840 -0.507 0.000 0.810 59 L CB 2.083 43.328 42.059 -1.355 0.000 1.231 59 L HN 0.659 nan 8.230 nan 0.000 0.423 60 S N 5.962 121.567 115.700 -0.158 0.000 2.566 60 S HA 0.697 5.170 4.470 0.004 0.000 0.324 60 S C -0.606 173.853 174.600 -0.234 0.000 1.081 60 S CA -0.573 57.487 58.200 -0.233 0.000 1.105 60 S CB 0.871 64.026 63.200 -0.076 0.000 0.981 60 S HN 0.398 nan 8.310 nan 0.000 0.464 61 L N 1.930 122.999 121.223 -0.256 0.000 2.358 61 L HA 0.835 5.177 4.340 0.004 0.000 0.268 61 L C 0.415 177.201 176.870 -0.139 0.000 1.032 61 L CA -0.272 54.524 54.840 -0.073 0.000 0.805 61 L CB 1.398 43.561 42.059 0.174 0.000 1.253 61 L HN 0.680 nan 8.230 nan 0.000 0.452 62 S N 1.072 116.756 115.700 -0.027 0.000 2.652 62 S HA 0.766 5.239 4.470 0.004 0.000 0.273 62 S C -1.347 173.260 174.600 0.011 0.000 1.172 62 S CA -0.594 57.528 58.200 -0.131 0.000 1.009 62 S CB 0.270 63.410 63.200 -0.100 0.000 1.094 62 S HN 0.479 nan 8.310 nan 0.000 0.471 63 F N 2.464 122.400 119.950 -0.023 0.000 2.631 63 F HA 0.900 5.429 4.527 0.004 0.000 0.308 63 F C -3.105 172.720 175.800 0.041 0.000 1.097 63 F CA -2.222 55.784 58.000 0.010 0.000 0.952 63 F CB 1.099 40.117 39.000 0.029 0.000 1.307 63 F HN 0.316 nan 8.300 nan 0.000 0.450 64 P HA 0.630 nan 4.420 nan 0.000 0.284 64 P C -1.194 176.383 177.300 0.461 0.000 1.258 64 P CA -0.262 63.034 63.100 0.327 0.000 0.824 64 P CB 2.436 34.305 31.700 0.282 0.000 1.038 65 I N -2.418 118.385 120.570 0.388 0.000 2.752 65 I HA 0.562 4.734 4.170 0.004 0.000 0.295 65 I C -0.561 175.573 176.117 0.028 0.000 1.219 65 I CA -1.337 60.105 61.300 0.237 0.000 1.030 65 I CB 2.620 40.715 38.000 0.158 0.000 1.259 65 I HN 0.101 nan 8.210 nan 0.000 0.423 66 R N 3.964 124.271 120.500 -0.321 0.000 2.235 66 R HA 0.407 4.749 4.340 0.004 0.000 0.338 66 R C -0.247 175.830 176.300 -0.372 0.000 1.087 66 R CA -0.810 54.822 56.100 -0.779 0.000 0.948 66 R CB 0.526 30.051 30.300 -1.292 0.000 1.099 66 R HN 0.576 nan 8.270 nan 0.000 0.483 67 R N 2.216 122.570 120.500 -0.242 0.000 2.619 67 R HA -0.120 4.222 4.340 0.004 0.000 0.268 67 R C 0.649 176.854 176.300 -0.157 0.000 0.990 67 R CA 0.317 56.342 56.100 -0.124 0.000 1.092 67 R CB 0.356 30.598 30.300 -0.096 0.000 0.935 67 R HN 0.668 nan 8.270 nan 0.000 0.415 68 D N 1.304 121.644 120.400 -0.100 0.000 2.192 68 D HA -0.186 4.457 4.640 0.004 0.000 0.189 68 D C 0.187 176.423 176.300 -0.106 0.000 1.007 68 D CA 1.730 55.674 54.000 -0.094 0.000 0.859 68 D CB -0.083 40.682 40.800 -0.059 0.000 0.936 68 D HN 0.600 nan 8.370 nan 0.000 0.447 69 D N -0.337 120.003 120.400 -0.100 0.000 2.435 69 D HA 0.168 4.810 4.640 0.004 0.000 0.230 69 D C 1.486 177.713 176.300 -0.123 0.000 1.215 69 D CA 0.421 54.366 54.000 -0.092 0.000 0.947 69 D CB 0.497 41.252 40.800 -0.074 0.000 1.048 69 D HN 0.200 nan 8.370 nan 0.000 0.512 70 G N 4.156 112.869 108.800 -0.145 0.000 3.410 70 G HA2 -0.477 3.485 3.960 0.004 0.000 0.391 70 G HA3 -0.477 3.485 3.960 0.004 0.000 0.391 70 G C 0.672 175.389 174.900 -0.305 0.000 2.137 70 G CA 1.746 46.730 45.100 -0.193 0.000 2.420 70 G HN 1.087 nan 8.290 nan 0.000 0.917 71 S N 0.403 115.993 115.700 -0.183 0.000 3.129 71 S HA 0.021 4.493 4.470 0.004 0.000 0.371 71 S C 0.046 174.518 174.600 -0.214 0.000 1.196 71 S CA 0.665 58.788 58.200 -0.128 0.000 0.989 71 S CB 0.004 63.168 63.200 -0.060 0.000 0.695 71 S HN 0.485 nan 8.310 nan 0.000 0.499 72 W N 1.749 123.053 121.300 0.006 0.000 2.251 72 W HA 0.527 5.189 4.660 0.004 0.000 0.329 72 W C 0.864 177.388 176.519 0.009 0.000 1.234 72 W CA -0.315 57.036 57.345 0.011 0.000 1.228 72 W CB 0.766 30.231 29.460 0.008 0.000 1.135 72 W HN 0.780 nan 8.180 nan 0.000 0.576 73 E N 1.926 122.301 120.200 0.293 0.000 2.287 73 E HA 0.273 4.625 4.350 0.004 0.000 0.274 73 E C -1.576 175.093 176.600 0.116 0.000 0.896 73 E CA -0.526 55.969 56.400 0.159 0.000 0.788 73 E CB 1.727 31.492 29.700 0.109 0.000 1.244 73 E HN 0.163 nan 8.360 nan 0.000 0.408 74 V N 5.622 125.566 119.914 0.051 0.000 2.686 74 V HA 0.298 4.420 4.120 0.004 0.000 0.295 74 V C 0.423 176.423 176.094 -0.157 0.000 1.055 74 V CA 0.196 62.472 62.300 -0.040 0.000 1.050 74 V CB 0.902 32.704 31.823 -0.035 0.000 0.984 74 V HN 0.589 nan 8.190 nan 0.000 0.482 75 I N 3.574 123.920 120.570 -0.372 0.000 2.689 75 I HA 0.461 4.633 4.170 0.004 0.000 0.299 75 I C -0.134 175.635 176.117 -0.579 0.000 1.059 75 I CA -0.700 60.277 61.300 -0.540 0.000 1.055 75 I CB 2.360 39.863 38.000 -0.828 0.000 1.243 75 I HN 0.589 nan 8.210 nan 0.000 0.425 76 E N 2.810 122.757 120.200 -0.420 0.000 2.191 76 E HA 0.615 4.968 4.350 0.004 0.000 0.278 76 E C -0.361 175.994 176.600 -0.408 0.000 0.972 76 E CA -0.473 55.712 56.400 -0.360 0.000 0.804 76 E CB 2.324 31.932 29.700 -0.154 0.000 1.110 76 E HN 0.804 nan 8.360 nan 0.000 0.394 77 G N 1.974 110.484 108.800 -0.483 0.000 2.696 77 G HA2 0.571 4.534 3.960 0.004 0.000 0.295 77 G HA3 0.571 4.534 3.960 0.004 0.000 0.295 77 G C -1.809 172.817 174.900 -0.457 0.000 1.398 77 G CA -0.398 44.536 45.100 -0.276 0.000 0.920 77 G HN 0.356 nan 8.290 nan 0.000 0.492 78 Y N -0.559 119.858 120.300 0.195 0.000 2.562 78 Y HA 0.798 5.350 4.550 0.004 0.000 0.345 78 Y C 0.016 176.038 175.900 0.204 0.000 1.045 78 Y CA -1.145 57.035 58.100 0.133 0.000 1.028 78 Y CB 3.041 41.543 38.460 0.071 0.000 1.297 78 Y HN 0.633 nan 8.280 nan 0.000 0.463 79 R N 1.559 122.196 120.500 0.228 0.000 2.605 79 R HA 0.798 5.141 4.340 0.004 0.000 0.291 79 R C -1.995 174.434 176.300 0.214 0.000 1.226 79 R CA -0.350 55.879 56.100 0.215 0.000 0.981 79 R CB 0.837 31.224 30.300 0.145 0.000 1.215 79 R HN 0.806 nan 8.270 nan 0.000 0.428 80 A N 3.855 126.821 122.820 0.243 0.000 2.276 80 A HA 0.490 4.813 4.320 0.004 0.000 0.316 80 A C -0.735 177.016 177.584 0.279 0.000 1.229 80 A CA -0.527 51.654 52.037 0.240 0.000 0.851 80 A CB 0.839 19.927 19.000 0.147 0.000 1.165 80 A HN 0.750 nan 8.150 nan 0.000 0.513 81 Q N 1.333 121.334 119.800 0.335 0.000 2.431 81 Q HA 0.200 4.542 4.340 0.004 0.000 0.249 81 Q C 0.370 176.477 176.000 0.178 0.000 1.025 81 Q CA -0.295 55.673 55.803 0.275 0.000 0.835 81 Q CB 1.027 29.956 28.738 0.318 0.000 1.207 81 Q HN 1.010 nan 8.270 nan 0.000 0.490 82 H N 1.497 120.597 119.070 0.050 0.000 2.299 82 H HA 0.034 4.592 4.556 0.004 0.000 0.302 82 H C 0.222 175.492 175.328 -0.097 0.000 1.078 82 H CA 1.441 57.477 56.048 -0.020 0.000 1.323 82 H CB 0.657 30.399 29.762 -0.032 0.000 1.381 82 H HN 0.412 nan 8.280 nan 0.000 0.498 83 S N -1.981 113.751 115.700 0.053 0.000 2.618 83 S HA 0.313 4.786 4.470 0.004 0.000 0.277 83 S C -0.798 173.821 174.600 0.032 0.000 1.138 83 S CA -0.818 57.351 58.200 -0.051 0.000 0.844 83 S CB 1.174 64.496 63.200 0.204 0.000 1.127 83 S HN 0.520 nan 8.310 nan 0.000 0.474 84 H N 1.518 120.612 119.070 0.040 0.000 3.233 84 H HA 0.155 4.714 4.556 0.004 0.000 0.263 84 H C 1.530 176.813 175.328 -0.074 0.000 1.168 84 H CA 0.554 56.596 56.048 -0.011 0.000 1.159 84 H CB 0.114 29.863 29.762 -0.022 0.000 1.593 84 H HN 0.654 nan 8.280 nan 0.000 0.580 85 Q N 0.793 120.563 119.800 -0.049 0.000 2.344 85 Q HA -0.158 4.185 4.340 0.004 0.000 0.212 85 Q C 0.367 176.331 176.000 -0.060 0.000 0.991 85 Q CA 1.391 57.072 55.803 -0.203 0.000 0.897 85 Q CB 0.007 28.558 28.738 -0.312 0.000 0.915 85 Q HN -0.088 nan 8.270 nan 0.000 0.438 86 R N -0.220 120.298 120.500 0.030 0.000 2.538 86 R HA 0.273 4.615 4.340 0.004 0.000 0.292 86 R C 0.289 176.654 176.300 0.109 0.000 1.008 86 R CA 0.281 56.419 56.100 0.063 0.000 0.896 86 R CB 1.271 31.615 30.300 0.073 0.000 1.187 86 R HN 0.285 nan 8.270 nan 0.000 0.440 87 T N -0.023 114.585 114.554 0.090 0.000 2.590 87 T HA 0.112 4.464 4.350 0.004 0.000 0.257 87 T C -1.366 173.361 174.700 0.044 0.000 1.080 87 T CA 0.250 62.380 62.100 0.050 0.000 1.180 87 T CB -0.900 67.963 68.868 -0.009 0.000 0.865 87 T HN 0.404 nan 8.240 nan 0.000 0.403 88 P HA 0.233 nan 4.420 nan 0.000 0.254 88 P C -0.299 176.929 177.300 -0.119 0.000 1.186 88 P CA -0.443 62.592 63.100 -0.108 0.000 0.868 88 P CB -0.540 31.026 31.700 -0.222 0.000 0.856 89 C N 4.979 124.236 119.300 -0.072 0.000 2.657 89 C HA 0.316 4.778 4.460 0.004 0.000 0.404 89 C C 0.918 175.837 174.990 -0.119 0.000 1.291 89 C CA -0.038 58.984 59.018 0.006 0.000 2.218 89 C CB -0.254 27.529 27.740 0.072 0.000 2.687 89 C HN 0.488 nan 8.230 nan 0.000 0.634 90 K N 0.434 120.809 120.400 -0.042 0.000 2.498 90 K HA 0.679 5.001 4.320 0.004 0.000 0.254 90 K C -0.490 176.120 176.600 0.017 0.000 0.933 90 K CA -0.188 56.054 56.287 -0.076 0.000 0.806 90 K CB 2.408 34.861 32.500 -0.078 0.000 1.301 90 K HN 1.035 nan 8.250 nan 0.000 0.432 91 G N 0.402 109.211 108.800 0.015 0.000 2.442 91 G HA2 0.419 4.382 3.960 0.004 0.000 0.296 91 G HA3 0.419 4.382 3.960 0.004 0.000 0.296 91 G C -0.898 174.034 174.900 0.053 0.000 1.564 91 G CA -0.671 44.458 45.100 0.048 0.000 0.828 91 G HN 0.640 nan 8.290 nan 0.000 0.571 92 G N -0.959 107.879 108.800 0.062 0.000 2.562 92 G HA2 0.554 4.516 3.960 0.004 0.000 0.275 92 G HA3 0.554 4.516 3.960 0.004 0.000 0.275 92 G C -0.090 174.877 174.900 0.112 0.000 1.196 92 G CA -0.709 44.428 45.100 0.063 0.000 0.908 92 G HN 0.710 nan 8.290 nan 0.000 0.524 93 I N 0.724 121.362 120.570 0.113 0.000 2.328 93 I HA 0.279 4.452 4.170 0.004 0.000 0.287 93 I C 0.530 176.743 176.117 0.161 0.000 1.012 93 I CA -0.524 60.901 61.300 0.207 0.000 1.195 93 I CB 1.287 39.453 38.000 0.277 0.000 1.350 93 I HN 0.376 nan 8.210 nan 0.000 0.464 94 R N 6.001 126.632 120.500 0.218 0.000 2.254 94 R HA 0.291 4.633 4.340 0.004 0.000 0.318 94 R C -1.538 174.982 176.300 0.366 0.000 1.031 94 R CA -0.347 55.877 56.100 0.207 0.000 0.905 94 R CB 0.662 31.057 30.300 0.159 0.000 1.050 94 R HN 0.353 nan 8.270 nan 0.000 0.456 95 Y N 3.064 123.376 120.300 0.019 0.000 2.491 95 Y HA 0.299 4.852 4.550 0.004 0.000 0.334 95 Y C -0.282 175.621 175.900 0.005 0.000 0.969 95 Y CA -0.805 57.288 58.100 -0.011 0.000 1.241 95 Y CB 1.311 39.766 38.460 -0.009 0.000 1.105 95 Y HN 0.702 nan 8.280 nan 0.000 0.503 96 S N -0.951 114.817 115.700 0.115 0.000 2.543 96 S HA 0.194 4.667 4.470 0.004 0.000 0.274 96 S C 0.518 175.140 174.600 0.035 0.000 1.149 96 S CA -0.321 57.925 58.200 0.076 0.000 0.866 96 S CB 1.167 64.411 63.200 0.073 0.000 1.111 96 S HN 0.512 nan 8.310 nan 0.000 0.457 97 T N -1.659 112.916 114.554 0.034 0.000 3.051 97 T HA 0.027 4.379 4.350 0.004 0.000 0.269 97 T C 0.484 175.196 174.700 0.019 0.000 1.127 97 T CA 1.553 63.667 62.100 0.023 0.000 1.107 97 T CB -0.709 68.178 68.868 0.031 0.000 0.898 97 T HN 0.560 nan 8.240 nan 0.000 0.517 98 D N 1.506 121.918 120.400 0.020 0.000 2.349 98 D HA 0.138 4.780 4.640 0.004 0.000 0.224 98 D C 1.030 177.333 176.300 0.006 0.000 1.029 98 D CA 0.144 54.149 54.000 0.008 0.000 0.879 98 D CB 0.089 40.888 40.800 -0.000 0.000 0.906 98 D HN 0.596 nan 8.370 nan 0.000 0.528 99 V N -0.833 119.091 119.914 0.018 0.000 3.096 99 V HA 0.559 4.681 4.120 0.004 0.000 0.306 99 V C 0.242 176.297 176.094 -0.065 0.000 1.088 99 V CA -0.523 61.782 62.300 0.009 0.000 1.129 99 V CB 1.195 33.052 31.823 0.057 0.000 1.014 99 V HN 0.158 nan 8.190 nan 0.000 0.486 100 S N 0.947 116.529 115.700 -0.196 0.000 2.611 100 S HA 0.356 4.828 4.470 0.004 0.000 0.270 100 S C -0.019 174.235 174.600 -0.577 0.000 1.131 100 S CA 0.033 58.006 58.200 -0.378 0.000 0.826 100 S CB 1.008 64.116 63.200 -0.154 0.000 1.095 100 S HN 1.272 nan 8.310 nan 0.000 0.461 101 V N 1.022 120.481 119.914 -0.757 0.000 2.392 101 V HA -0.162 3.960 4.120 0.004 0.000 0.249 101 V C 1.890 177.853 176.094 -0.219 0.000 1.059 101 V CA 2.515 64.495 62.300 -0.533 0.000 1.051 101 V CB -0.735 30.907 31.823 -0.301 0.000 0.658 101 V HN 0.959 nan 8.190 nan 0.000 0.455 102 D N -1.150 119.174 120.400 -0.127 0.000 2.149 102 D HA -0.152 4.490 4.640 0.004 0.000 0.201 102 D C 2.066 178.441 176.300 0.124 0.000 0.972 102 D CA 1.245 55.242 54.000 -0.005 0.000 0.835 102 D CB 0.128 40.963 40.800 0.059 0.000 0.966 102 D HN 0.603 nan 8.370 nan 0.000 0.476 103 E N 0.862 121.145 120.200 0.139 0.000 2.031 103 E HA -0.143 4.210 4.350 0.004 0.000 0.193 103 E C 2.269 179.036 176.600 0.279 0.000 0.994 103 E CA 0.805 57.410 56.400 0.341 0.000 0.800 103 E CB 0.148 29.956 29.700 0.180 0.000 0.752 103 E HN -0.008 nan 8.360 nan 0.000 0.447 104 V N 1.464 121.446 119.914 0.113 0.000 2.287 104 V HA -0.276 3.847 4.120 0.004 0.000 0.248 104 V C 2.397 178.557 176.094 0.110 0.000 1.053 104 V CA 2.136 64.505 62.300 0.115 0.000 1.027 104 V CB -0.462 31.408 31.823 0.079 0.000 0.646 104 V HN 0.250 nan 8.190 nan 0.000 0.447 105 K N 0.015 120.447 120.400 0.052 0.000 2.074 105 K HA -0.214 4.109 4.320 0.004 0.000 0.209 105 K C 2.254 179.003 176.600 0.247 0.000 1.048 105 K CA 1.711 58.014 56.287 0.027 0.000 0.926 105 K CB -0.442 31.886 32.500 -0.287 0.000 0.713 105 K HN 0.516 nan 8.250 nan 0.000 0.444 106 A N 0.918 123.880 122.820 0.235 0.000 1.840 106 A HA -0.130 4.192 4.320 0.004 0.000 0.214 106 A C 1.998 179.511 177.584 -0.117 0.000 1.198 106 A CA 1.063 53.088 52.037 -0.020 0.000 0.608 106 A CB -0.644 17.911 19.000 -0.743 0.000 0.839 106 A HN 0.133 nan 8.150 nan 0.000 0.443 107 L N -0.167 121.044 121.223 -0.019 0.000 2.137 107 L HA -0.237 4.106 4.340 0.004 0.000 0.213 107 L C 2.833 179.741 176.870 0.063 0.000 1.085 107 L CA 1.887 56.793 54.840 0.111 0.000 0.760 107 L CB -0.963 41.231 42.059 0.226 0.000 0.893 107 L HN 0.451 nan 8.230 nan 0.000 0.434 108 A N -1.284 121.579 122.820 0.071 0.000 1.854 108 A HA -0.183 4.139 4.320 0.004 0.000 0.214 108 A C 2.491 180.019 177.584 -0.094 0.000 1.192 108 A CA 1.853 53.927 52.037 0.061 0.000 0.611 108 A CB -0.999 18.086 19.000 0.142 0.000 0.832 108 A HN 0.526 nan 8.150 nan 0.000 0.442 109 S N 0.338 115.926 115.700 -0.186 0.000 2.359 109 S HA -0.173 4.299 4.470 0.004 0.000 0.224 109 S C 1.903 176.148 174.600 -0.592 0.000 1.035 109 S CA 1.629 59.355 58.200 -0.790 0.000 1.018 109 S CB -0.932 61.972 63.200 -0.494 0.000 0.876 109 S HN 0.415 nan 8.310 nan 0.000 0.448 110 L N 0.091 121.204 121.223 -0.184 0.000 2.189 110 L HA -0.106 4.237 4.340 0.004 0.000 0.214 110 L C 2.834 179.653 176.870 -0.085 0.000 1.097 110 L CA 1.111 55.935 54.840 -0.026 0.000 0.764 110 L CB -0.518 41.578 42.059 0.061 0.000 0.900 110 L HN 0.388 nan 8.230 nan 0.000 0.436 111 M N -1.063 118.462 119.600 -0.125 0.000 2.156 111 M HA -0.144 4.339 4.480 0.004 0.000 0.264 111 M C 2.572 178.801 176.300 -0.118 0.000 1.067 111 M CA 2.197 57.453 55.300 -0.074 0.000 1.131 111 M CB -1.336 31.252 32.600 -0.020 0.000 1.368 111 M HN 0.345 nan 8.290 nan 0.000 0.416 112 T N -0.551 113.838 114.554 -0.275 0.000 2.777 112 T HA -0.157 4.195 4.350 0.004 0.000 0.266 112 T C 1.770 176.347 174.700 -0.204 0.000 1.040 112 T CA 1.289 63.237 62.100 -0.253 0.000 1.141 112 T CB -0.402 68.296 68.868 -0.283 0.000 0.868 112 T HN 0.425 nan 8.240 nan 0.000 0.444 113 Y N 1.012 121.259 120.300 -0.090 0.000 2.337 113 Y HA 0.207 4.759 4.550 0.004 0.000 0.293 113 Y C 2.761 178.580 175.900 -0.135 0.000 1.123 113 Y CA 0.825 58.848 58.100 -0.128 0.000 1.201 113 Y CB -0.148 38.146 38.460 -0.276 0.000 1.011 113 Y HN 0.189 nan 8.280 nan 0.000 0.545 114 K N 0.479 120.883 120.400 0.007 0.000 1.991 114 K HA -0.205 4.118 4.320 0.004 0.000 0.212 114 K C 1.972 178.561 176.600 -0.017 0.000 1.049 114 K CA 2.072 58.355 56.287 -0.007 0.000 0.932 114 K CB -0.564 31.929 32.500 -0.011 0.000 0.717 114 K HN 0.313 nan 8.250 nan 0.000 0.441 115 C N 0.642 119.924 119.300 -0.030 0.000 2.410 115 C HA -0.062 4.400 4.460 0.004 0.000 0.281 115 C C 2.837 177.788 174.990 -0.065 0.000 1.318 115 C CA 0.640 59.620 59.018 -0.064 0.000 1.776 115 C CB -1.182 26.529 27.740 -0.049 0.000 1.942 115 C HN 0.658 nan 8.230 nan 0.000 0.508 116 A N 0.440 123.253 122.820 -0.012 0.000 1.845 116 A HA -0.101 4.222 4.320 0.004 0.000 0.215 116 A C 2.325 179.907 177.584 -0.004 0.000 1.195 116 A CA 2.062 54.107 52.037 0.012 0.000 0.616 116 A CB -0.955 18.094 19.000 0.082 0.000 0.832 116 A HN 0.312 nan 8.150 nan 0.000 0.443 117 V N -0.137 119.778 119.914 0.002 0.000 2.317 117 V HA -0.242 3.881 4.120 0.004 0.000 0.251 117 V C 2.126 178.229 176.094 0.014 0.000 1.065 117 V CA 2.178 64.483 62.300 0.009 0.000 1.049 117 V CB -0.519 31.323 31.823 0.031 0.000 0.651 117 V HN 0.375 nan 8.190 nan 0.000 0.450 118 V N -0.430 119.482 119.914 -0.004 0.000 3.514 118 V HA 0.152 4.274 4.120 0.004 0.000 0.301 118 V C 0.471 176.510 176.094 -0.092 0.000 1.346 118 V CA 0.247 62.530 62.300 -0.028 0.000 1.156 118 V CB -0.779 31.023 31.823 -0.035 0.000 1.029 118 V HN 0.652 nan 8.190 nan 0.000 0.428 119 D N 0.182 120.524 120.400 -0.097 0.000 2.708 119 D HA -0.142 4.500 4.640 0.004 0.000 0.236 119 D C -0.151 175.990 176.300 -0.266 0.000 1.146 119 D CA 0.645 54.565 54.000 -0.134 0.000 0.662 119 D CB -0.974 39.775 40.800 -0.086 0.000 1.059 119 D HN 0.350 nan 8.370 nan 0.000 0.428 120 V N 1.825 121.516 119.914 -0.373 0.000 2.328 120 V HA 0.256 4.378 4.120 0.004 0.000 0.278 120 V C -1.488 174.173 176.094 -0.722 0.000 1.021 120 V CA -1.259 60.583 62.300 -0.764 0.000 0.838 120 V CB 1.808 33.240 31.823 -0.651 0.000 0.999 120 V HN -0.028 nan 8.190 nan 0.000 0.447 121 P HA 0.079 nan 4.420 nan 0.000 0.238 121 P C -0.633 176.493 177.300 -0.291 0.000 1.649 121 P CA 0.627 63.454 63.100 -0.455 0.000 0.960 121 P CB -0.595 30.934 31.700 -0.285 0.000 1.911 122 F N -0.428 119.476 119.950 -0.076 0.000 2.588 122 F HA 0.570 5.100 4.527 0.004 0.000 0.314 122 F C 1.262 177.057 175.800 -0.007 0.000 1.069 122 F CA -1.407 56.578 58.000 -0.026 0.000 0.931 122 F CB 2.121 41.106 39.000 -0.025 0.000 1.260 122 F HN -0.029 nan 8.300 nan 0.000 0.465 123 G N 0.212 109.155 108.800 0.238 0.000 2.547 123 G HA2 0.499 4.462 3.960 0.004 0.000 0.291 123 G HA3 0.499 4.462 3.960 0.004 0.000 0.291 123 G C -0.323 174.657 174.900 0.134 0.000 1.211 123 G CA -0.534 44.665 45.100 0.164 0.000 0.950 123 G HN 0.859 nan 8.290 nan 0.000 0.504 124 G N -1.559 107.294 108.800 0.088 0.000 2.451 124 G HA2 0.745 4.708 3.960 0.004 0.000 0.303 124 G HA3 0.745 4.708 3.960 0.004 0.000 0.303 124 G C -0.376 174.585 174.900 0.102 0.000 1.166 124 G CA 0.403 45.528 45.100 0.042 0.000 0.884 124 G HN 1.448 nan 8.290 nan 0.000 0.514 125 A N 0.493 123.366 122.820 0.088 0.000 2.601 125 A HA 0.854 5.177 4.320 0.004 0.000 0.291 125 A C -1.069 176.587 177.584 0.119 0.000 1.075 125 A CA -0.720 51.394 52.037 0.128 0.000 0.671 125 A CB 2.182 21.252 19.000 0.118 0.000 1.277 125 A HN 0.854 nan 8.150 nan 0.000 0.417 126 K N -0.677 119.816 120.400 0.155 0.000 2.562 126 K HA 0.780 5.103 4.320 0.004 0.000 0.267 126 K C -1.092 175.634 176.600 0.209 0.000 0.938 126 K CA 0.509 56.892 56.287 0.160 0.000 0.840 126 K CB 2.089 34.677 32.500 0.148 0.000 1.390 126 K HN 1.797 nan 8.250 nan 0.000 0.428 127 A N 0.984 123.945 122.820 0.236 0.000 2.384 127 A HA 0.924 5.246 4.320 0.004 0.000 0.312 127 A C -0.771 177.006 177.584 0.321 0.000 1.113 127 A CA -0.410 51.829 52.037 0.336 0.000 0.779 127 A CB 1.829 21.085 19.000 0.427 0.000 1.307 127 A HN 0.774 nan 8.150 nan 0.000 0.436 128 G N 0.012 109.023 108.800 0.352 0.000 2.413 128 G HA2 0.544 4.507 3.960 0.004 0.000 0.285 128 G HA3 0.544 4.507 3.960 0.004 0.000 0.285 128 G C -1.227 173.723 174.900 0.084 0.000 1.337 128 G CA -0.256 44.984 45.100 0.233 0.000 1.324 128 G HN 0.836 nan 8.290 nan 0.000 0.611 129 V N 2.251 122.067 119.914 -0.163 0.000 2.644 129 V HA 0.448 4.571 4.120 0.004 0.000 0.295 129 V C 0.676 176.610 176.094 -0.266 0.000 1.053 129 V CA -0.672 61.332 62.300 -0.493 0.000 0.987 129 V CB 2.013 33.207 31.823 -1.048 0.000 1.006 129 V HN 0.606 nan 8.190 nan 0.000 0.472 130 K N 4.830 125.091 120.400 -0.231 0.000 2.778 130 K HA 0.377 4.699 4.320 0.004 0.000 0.238 130 K C -0.570 175.941 176.600 -0.149 0.000 1.233 130 K CA -0.044 56.177 56.287 -0.111 0.000 1.195 130 K CB -0.082 32.409 32.500 -0.015 0.000 1.743 130 K HN 0.727 nan 8.250 nan 0.000 0.418 131 I N -2.419 118.028 120.570 -0.204 0.000 3.206 131 I HA 0.418 4.590 4.170 0.004 0.000 0.313 131 I C -0.794 175.319 176.117 -0.006 0.000 1.103 131 I CA -1.175 60.032 61.300 -0.154 0.000 0.985 131 I CB 2.014 39.715 38.000 -0.498 0.000 1.240 131 I HN 0.012 nan 8.210 nan 0.000 0.464 132 N N 2.691 121.477 118.700 0.143 0.000 2.706 132 N HA 0.379 5.121 4.740 0.004 0.000 0.240 132 N C -2.202 173.454 175.510 0.244 0.000 1.039 132 N CA -1.711 51.435 53.050 0.160 0.000 0.888 132 N CB 1.429 39.999 38.487 0.138 0.000 1.128 132 N HN 0.370 nan 8.380 nan 0.000 0.512 133 P HA -0.209 nan 4.420 nan 0.000 0.220 133 P C 0.163 177.604 177.300 0.233 0.000 1.142 133 P CA 1.420 64.664 63.100 0.240 0.000 0.801 133 P CB 0.151 31.986 31.700 0.224 0.000 0.764 134 K N -1.993 118.515 120.400 0.180 0.000 2.426 134 K HA 0.093 4.415 4.320 0.004 0.000 0.193 134 K C 1.076 177.730 176.600 0.090 0.000 1.028 134 K CA 0.450 56.810 56.287 0.122 0.000 1.047 134 K CB -0.173 32.379 32.500 0.086 0.000 0.821 134 K HN 0.163 nan 8.250 nan 0.000 0.513 135 N N 0.116 118.880 118.700 0.107 0.000 2.415 135 N HA 0.010 4.752 4.740 0.004 0.000 0.174 135 N C -0.173 175.191 175.510 -0.243 0.000 1.048 135 N CA 0.530 53.519 53.050 -0.102 0.000 0.895 135 N CB 0.212 38.561 38.487 -0.230 0.000 1.036 135 N HN 0.100 nan 8.380 nan 0.000 0.449 136 Y N 1.064 121.374 120.300 0.015 0.000 2.335 136 Y HA 0.251 4.803 4.550 0.004 0.000 0.323 136 Y C 1.482 177.397 175.900 0.024 0.000 1.224 136 Y CA -1.292 56.813 58.100 0.009 0.000 1.241 136 Y CB 0.326 38.790 38.460 0.006 0.000 1.235 136 Y HN -0.160 nan 8.280 nan 0.000 0.492 137 T N -2.863 111.769 114.554 0.130 0.000 2.766 137 T HA 0.047 4.400 4.350 0.004 0.000 0.295 137 T C 0.728 175.502 174.700 0.124 0.000 1.024 137 T CA -0.341 61.814 62.100 0.090 0.000 1.018 137 T CB 0.598 69.491 68.868 0.043 0.000 1.002 137 T HN 0.723 nan 8.240 nan 0.000 0.532 138 D N -0.633 119.836 120.400 0.115 0.000 2.265 138 D HA -0.103 4.540 4.640 0.004 0.000 0.208 138 D C 1.882 178.236 176.300 0.090 0.000 0.977 138 D CA 0.855 54.950 54.000 0.159 0.000 0.871 138 D CB 0.116 41.014 40.800 0.162 0.000 0.925 138 D HN 0.672 nan 8.370 nan 0.000 0.485 139 E N -0.091 120.126 120.200 0.028 0.000 2.216 139 E HA -0.095 4.258 4.350 0.004 0.000 0.192 139 E C 1.046 177.597 176.600 -0.080 0.000 0.973 139 E CA 0.393 56.759 56.400 -0.056 0.000 0.851 139 E CB 0.235 29.914 29.700 -0.035 0.000 0.804 139 E HN 0.284 nan 8.360 nan 0.000 0.477 140 D N 1.005 121.408 120.400 0.004 0.000 2.097 140 D HA -0.162 4.481 4.640 0.004 0.000 0.195 140 D C 2.163 178.451 176.300 -0.021 0.000 0.989 140 D CA 0.874 54.900 54.000 0.043 0.000 0.827 140 D CB -0.359 40.573 40.800 0.219 0.000 0.966 140 D HN 0.202 nan 8.370 nan 0.000 0.456 141 L N 0.682 121.909 121.223 0.006 0.000 2.079 141 L HA -0.171 4.171 4.340 0.004 0.000 0.210 141 L C 2.441 179.152 176.870 -0.265 0.000 1.081 141 L CA 1.209 56.051 54.840 0.004 0.000 0.752 141 L CB -0.374 41.821 42.059 0.226 0.000 0.896 141 L HN 0.042 nan 8.230 nan 0.000 0.433 142 E N 0.558 120.368 120.200 -0.650 0.000 2.031 142 E HA -0.242 4.111 4.350 0.004 0.000 0.193 142 E C 2.177 178.482 176.600 -0.493 0.000 0.994 142 E CA 1.245 56.947 56.400 -1.163 0.000 0.800 142 E CB 0.106 29.108 29.700 -1.163 0.000 0.752 142 E HN 0.375 nan 8.360 nan 0.000 0.447 143 K N 0.195 120.427 120.400 -0.279 0.000 2.074 143 K HA -0.188 4.134 4.320 0.004 0.000 0.209 143 K C 2.208 178.790 176.600 -0.030 0.000 1.048 143 K CA 1.668 57.879 56.287 -0.126 0.000 0.926 143 K CB -0.232 32.224 32.500 -0.072 0.000 0.713 143 K HN 0.266 nan 8.250 nan 0.000 0.444 144 I N 0.804 121.371 120.570 -0.005 0.000 2.202 144 I HA -0.258 3.914 4.170 0.004 0.000 0.242 144 I C 2.828 179.059 176.117 0.189 0.000 1.091 144 I CA 1.672 63.040 61.300 0.113 0.000 1.368 144 I CB -0.632 37.336 38.000 -0.054 0.000 1.058 144 I HN 0.332 nan 8.210 nan 0.000 0.410 145 T N -0.749 113.917 114.554 0.187 0.000 3.023 145 T HA -0.046 4.306 4.350 0.004 0.000 0.266 145 T C 1.961 176.817 174.700 0.259 0.000 1.093 145 T CA 0.643 62.967 62.100 0.373 0.000 1.129 145 T CB -0.137 69.072 68.868 0.569 0.000 0.899 145 T HN 0.273 nan 8.240 nan 0.000 0.491 146 R N 0.187 120.736 120.500 0.081 0.000 2.075 146 R HA 0.191 4.534 4.340 0.004 0.000 0.226 146 R C 2.712 179.005 176.300 -0.012 0.000 1.114 146 R CA 1.027 57.148 56.100 0.035 0.000 0.972 146 R CB -0.294 29.971 30.300 -0.058 0.000 0.869 146 R HN 0.250 nan 8.270 nan 0.000 0.437 147 R N 0.897 121.357 120.500 -0.067 0.000 2.115 147 R HA -0.105 4.237 4.340 0.004 0.000 0.230 147 R C 1.768 177.802 176.300 -0.444 0.000 1.111 147 R CA 1.247 57.196 56.100 -0.252 0.000 0.976 147 R CB -0.720 29.411 30.300 -0.282 0.000 0.870 147 R HN 0.144 nan 8.270 nan 0.000 0.445 148 F N 0.578 120.281 119.950 -0.411 0.000 2.186 148 F HA -0.056 4.474 4.527 0.004 0.000 0.299 148 F C 1.667 177.410 175.800 -0.095 0.000 1.090 148 F CA 1.863 59.709 58.000 -0.256 0.000 1.307 148 F CB -0.602 38.479 39.000 0.135 0.000 1.019 148 F HN 0.016 nan 8.300 nan 0.000 0.489 149 T N 0.823 115.351 114.554 -0.044 0.000 2.821 149 T HA -0.160 4.193 4.350 0.004 0.000 0.267 149 T C 2.100 176.749 174.700 -0.085 0.000 1.046 149 T CA 1.399 63.451 62.100 -0.081 0.000 1.139 149 T CB -0.145 68.758 68.868 0.058 0.000 0.871 149 T HN 0.138 nan 8.240 nan 0.000 0.454 150 M N 1.073 120.615 119.600 -0.097 0.000 2.132 150 M HA -0.006 4.476 4.480 0.004 0.000 0.263 150 M C 2.269 178.500 176.300 -0.114 0.000 1.065 150 M CA 1.333 56.579 55.300 -0.089 0.000 1.122 150 M CB -0.874 31.661 32.600 -0.109 0.000 1.365 150 M HN 0.171 nan 8.290 nan 0.000 0.411 151 E N 0.370 120.453 120.200 -0.194 0.000 2.047 151 E HA -0.080 4.272 4.350 0.004 0.000 0.191 151 E C 2.269 178.798 176.600 -0.119 0.000 0.987 151 E CA 1.005 57.310 56.400 -0.158 0.000 0.799 151 E CB -0.509 29.078 29.700 -0.188 0.000 0.752 151 E HN 0.490 nan 8.360 nan 0.000 0.449 152 L N 0.569 121.663 121.223 -0.214 0.000 2.046 152 L HA -0.147 4.196 4.340 0.004 0.000 0.208 152 L C 2.568 179.447 176.870 0.016 0.000 1.077 152 L CA 1.013 55.769 54.840 -0.140 0.000 0.747 152 L CB -0.626 41.244 42.059 -0.314 0.000 0.896 152 L HN 0.063 nan 8.230 nan 0.000 0.432 153 A N 1.436 124.255 122.820 -0.002 0.000 1.892 153 A HA -0.244 4.079 4.320 0.004 0.000 0.218 153 A C 2.008 179.632 177.584 0.066 0.000 1.188 153 A CA 2.149 54.234 52.037 0.080 0.000 0.631 153 A CB -0.548 18.520 19.000 0.113 0.000 0.822 153 A HN 0.570 nan 8.150 nan 0.000 0.447 154 K N -1.700 118.719 120.400 0.032 0.000 2.589 154 K HA 0.165 4.487 4.320 0.004 0.000 0.204 154 K C 0.072 176.707 176.600 0.059 0.000 1.029 154 K CA 0.285 56.590 56.287 0.031 0.000 1.177 154 K CB 0.285 32.788 32.500 0.005 0.000 0.902 154 K HN 0.127 nan 8.250 nan 0.000 0.501 155 K N -0.144 120.326 120.400 0.116 0.000 2.585 155 K HA 0.118 4.440 4.320 0.004 0.000 0.210 155 K C 0.476 177.210 176.600 0.222 0.000 1.294 155 K CA 0.478 56.888 56.287 0.204 0.000 1.025 155 K CB 1.487 34.142 32.500 0.258 0.000 1.076 155 K HN 0.403 nan 8.250 nan 0.000 0.613 156 G N 1.583 110.424 108.800 0.068 0.000 2.132 156 G HA2 -0.249 3.714 3.960 0.004 0.000 0.234 156 G HA3 -0.249 3.714 3.960 0.004 0.000 0.234 156 G C 0.060 174.731 174.900 -0.382 0.000 0.989 156 G CA -0.203 44.792 45.100 -0.175 0.000 0.676 156 G HN 0.204 nan 8.290 nan 0.000 0.522 157 F N 0.260 120.163 119.950 -0.078 0.000 2.837 157 F HA 0.680 5.209 4.527 0.004 0.000 0.298 157 F C 0.717 176.444 175.800 -0.122 0.000 1.161 157 F CA -0.363 57.586 58.000 -0.085 0.000 1.353 157 F CB 0.519 39.480 39.000 -0.065 0.000 0.951 157 F HN 0.255 nan 8.300 nan 0.000 0.508 158 I N -0.199 120.329 120.570 -0.069 0.000 2.661 158 I HA 0.515 4.687 4.170 0.004 0.000 0.290 158 I C -1.040 174.918 176.117 -0.265 0.000 1.734 158 I CA -0.164 61.035 61.300 -0.167 0.000 1.018 158 I CB 1.319 39.218 38.000 -0.169 0.000 1.532 158 I HN 0.139 nan 8.210 nan 0.000 0.488 159 G N 5.566 114.120 108.800 -0.410 0.000 2.343 159 G HA2 0.205 4.167 3.960 0.004 0.000 0.298 159 G HA3 0.205 4.167 3.960 0.004 0.000 0.298 159 G C -3.106 171.620 174.900 -0.290 0.000 1.644 159 G CA -0.503 44.322 45.100 -0.458 0.000 0.958 159 G HN 0.371 nan 8.290 nan 0.000 0.702 160 P HA -0.066 nan 4.420 nan 0.000 0.219 160 P C 1.644 178.885 177.300 -0.098 0.000 1.144 160 P CA 2.193 65.217 63.100 -0.127 0.000 0.806 160 P CB 0.289 31.971 31.700 -0.030 0.000 0.771 161 G N -2.204 106.545 108.800 -0.085 0.000 2.944 161 G HA2 0.114 4.076 3.960 0.004 0.000 0.220 161 G HA3 0.114 4.076 3.960 0.004 0.000 0.220 161 G C 1.110 175.943 174.900 -0.112 0.000 1.100 161 G CA 0.255 45.313 45.100 -0.071 0.000 0.780 161 G HN 0.253 nan 8.290 nan 0.000 0.539 162 V N -2.185 117.636 119.914 -0.156 0.000 2.721 162 V HA 0.361 4.483 4.120 0.004 0.000 0.236 162 V C 0.065 176.035 176.094 -0.207 0.000 1.116 162 V CA 0.508 62.682 62.300 -0.211 0.000 1.148 162 V CB 0.480 32.149 31.823 -0.255 0.000 0.886 162 V HN 0.023 nan 8.190 nan 0.000 0.490 163 D N -0.503 119.776 120.400 -0.202 0.000 2.990 163 D HA 0.540 5.183 4.640 0.004 0.000 0.227 163 D C -1.559 174.619 176.300 -0.203 0.000 1.249 163 D CA -0.154 53.743 54.000 -0.171 0.000 0.891 163 D CB 2.723 43.448 40.800 -0.125 0.000 1.647 163 D HN 0.037 nan 8.370 nan 0.000 0.530 164 V N 5.174 124.954 119.914 -0.223 0.000 2.305 164 V HA 0.357 4.480 4.120 0.004 0.000 0.275 164 V C -2.177 173.823 176.094 -0.157 0.000 1.020 164 V CA -1.526 60.633 62.300 -0.235 0.000 0.811 164 V CB 1.413 33.035 31.823 -0.334 0.000 1.031 164 V HN 0.407 nan 8.190 nan 0.000 0.439 165 P HA 0.484 nan 4.420 nan 0.000 0.271 165 P C -0.289 176.991 177.300 -0.034 0.000 1.233 165 P CA 0.224 63.305 63.100 -0.031 0.000 0.789 165 P CB 0.945 32.647 31.700 0.002 0.000 0.951 166 A N 1.681 124.498 122.820 -0.006 0.000 2.529 166 A HA 0.760 5.083 4.320 0.004 0.000 0.296 166 A C -2.926 174.649 177.584 -0.016 0.000 1.205 166 A CA -1.575 50.450 52.037 -0.019 0.000 0.671 166 A CB 0.448 19.437 19.000 -0.018 0.000 1.301 166 A HN 0.244 nan 8.150 nan 0.000 0.450 167 P HA 0.537 nan 4.420 nan 0.000 0.276 167 P C -0.422 176.860 177.300 -0.029 0.000 1.252 167 P CA 0.006 63.073 63.100 -0.056 0.000 0.802 167 P CB 0.822 32.473 31.700 -0.082 0.000 1.035 168 N N -1.065 117.615 118.700 -0.034 0.000 3.622 168 N HA 0.312 5.054 4.740 0.004 0.000 0.352 168 N C -1.240 174.264 175.510 -0.010 0.000 1.559 168 N CA -0.617 52.433 53.050 -0.000 0.000 0.801 168 N CB 0.289 38.802 38.487 0.043 0.000 2.399 168 N HN 0.157 nan 8.380 nan 0.000 0.545 169 M N 1.266 120.881 119.600 0.024 0.000 2.303 169 M HA 0.043 4.525 4.480 0.004 0.000 0.350 169 M C 0.211 176.526 176.300 0.025 0.000 1.518 169 M CA 0.946 56.263 55.300 0.029 0.000 1.070 169 M CB -0.000 32.630 32.600 0.051 0.000 1.910 169 M HN 0.642 nan 8.290 nan 0.000 0.458 170 S N 1.017 116.721 115.700 0.007 0.000 3.561 170 S HA -0.125 4.347 4.470 0.004 0.000 0.318 170 S C -0.076 174.454 174.600 -0.116 0.000 1.181 170 S CA 1.190 59.393 58.200 0.006 0.000 0.916 170 S CB -1.019 62.241 63.200 0.100 0.000 0.966 170 S HN 0.968 nan 8.310 nan 0.000 0.550 171 T N -1.783 112.662 114.554 -0.181 0.000 2.909 171 T HA 0.788 5.141 4.350 0.004 0.000 0.299 171 T C 0.059 174.645 174.700 -0.190 0.000 1.073 171 T CA -0.104 61.815 62.100 -0.302 0.000 0.999 171 T CB 2.078 70.691 68.868 -0.425 0.000 1.098 171 T HN 0.751 nan 8.240 nan 0.000 0.477 172 G N 0.619 109.297 108.800 -0.204 0.000 2.782 172 G HA2 0.509 4.471 3.960 0.004 0.000 0.304 172 G HA3 0.509 4.471 3.960 0.004 0.000 0.304 172 G C 0.388 175.167 174.900 -0.202 0.000 1.315 172 G CA -0.233 44.764 45.100 -0.173 0.000 0.791 172 G HN 0.848 nan 8.290 nan 0.000 0.519 173 E N -0.207 119.883 120.200 -0.183 0.000 2.284 173 E HA -0.269 4.084 4.350 0.004 0.000 0.200 173 E C 1.973 178.404 176.600 -0.282 0.000 1.008 173 E CA 1.408 57.693 56.400 -0.192 0.000 0.829 173 E CB -0.030 29.576 29.700 -0.158 0.000 0.744 173 E HN 0.469 nan 8.360 nan 0.000 0.491 174 R N 1.335 121.604 120.500 -0.384 0.000 2.061 174 R HA -0.152 4.191 4.340 0.004 0.000 0.230 174 R C 2.280 177.988 176.300 -0.985 0.000 1.140 174 R CA 1.875 57.560 56.100 -0.692 0.000 0.940 174 R CB -0.058 29.813 30.300 -0.714 0.000 0.839 174 R HN 0.216 nan 8.270 nan 0.000 0.429 175 E N 0.680 120.465 120.200 -0.691 0.000 2.153 175 E HA -0.191 4.161 4.350 0.004 0.000 0.194 175 E C 1.955 178.507 176.600 -0.080 0.000 0.988 175 E CA 0.927 57.174 56.400 -0.254 0.000 0.811 175 E CB -0.272 29.403 29.700 -0.041 0.000 0.746 175 E HN 0.438 nan 8.360 nan 0.000 0.466 176 M N 0.925 120.433 119.600 -0.153 0.000 2.296 176 M HA -0.009 4.474 4.480 0.004 0.000 0.265 176 M C 2.302 178.571 176.300 -0.052 0.000 1.064 176 M CA 0.948 56.205 55.300 -0.071 0.000 1.109 176 M CB -0.977 31.569 32.600 -0.091 0.000 1.396 176 M HN 0.086 nan 8.290 nan 0.000 0.430 177 S N -0.441 115.173 115.700 -0.144 0.000 2.377 177 S HA -0.090 4.383 4.470 0.004 0.000 0.223 177 S C 1.692 176.337 174.600 0.075 0.000 1.030 177 S CA 0.595 58.748 58.200 -0.079 0.000 0.970 177 S CB -0.078 63.014 63.200 -0.180 0.000 0.830 177 S HN 0.489 nan 8.310 nan 0.000 0.473 178 W N 1.813 123.137 121.300 0.039 0.000 2.355 178 W HA 0.032 4.694 4.660 0.004 0.000 0.309 178 W C 2.183 178.737 176.519 0.059 0.000 1.206 178 W CA 0.105 57.481 57.345 0.051 0.000 1.284 178 W CB -1.403 28.095 29.460 0.063 0.000 1.145 178 W HN 0.339 nan 8.180 nan 0.000 0.502 179 I N 0.525 121.278 120.570 0.305 0.000 2.127 179 I HA -0.343 3.829 4.170 0.004 0.000 0.241 179 I C 2.581 178.792 176.117 0.157 0.000 1.075 179 I CA 1.963 63.383 61.300 0.200 0.000 1.334 179 I CB -1.118 36.968 38.000 0.143 0.000 1.040 179 I HN -0.143 nan 8.210 nan 0.000 0.405 180 A N 0.086 122.978 122.820 0.121 0.000 1.978 180 A HA -0.303 4.020 4.320 0.004 0.000 0.220 180 A C 1.969 179.614 177.584 0.102 0.000 1.170 180 A CA 2.370 54.468 52.037 0.102 0.000 0.636 180 A CB -0.672 18.386 19.000 0.096 0.000 0.810 180 A HN 0.490 nan 8.150 nan 0.000 0.448 181 D N -1.111 119.367 120.400 0.131 0.000 2.224 181 D HA -0.110 4.532 4.640 0.004 0.000 0.205 181 D C 2.088 178.435 176.300 0.077 0.000 0.965 181 D CA 1.884 55.950 54.000 0.110 0.000 0.852 181 D CB -0.059 40.832 40.800 0.151 0.000 0.947 181 D HN 0.460 nan 8.370 nan 0.000 0.494 182 T N -2.503 112.111 114.554 0.099 0.000 3.054 182 T HA -0.100 4.252 4.350 0.004 0.000 0.259 182 T C 1.950 176.670 174.700 0.033 0.000 1.092 182 T CA 0.433 62.566 62.100 0.054 0.000 1.121 182 T CB -0.571 68.330 68.868 0.054 0.000 0.912 182 T HN 0.215 nan 8.240 nan 0.000 0.489 183 Y N 2.077 122.358 120.300 -0.031 0.000 2.130 183 Y HA 0.329 4.881 4.550 0.004 0.000 0.287 183 Y C 2.699 178.549 175.900 -0.083 0.000 1.124 183 Y CA 1.165 59.231 58.100 -0.056 0.000 1.118 183 Y CB -0.768 37.655 38.460 -0.061 0.000 0.994 183 Y HN 0.257 nan 8.280 nan 0.000 0.497 184 A N -1.110 121.660 122.820 -0.084 0.000 2.121 184 A HA -0.086 4.236 4.320 0.004 0.000 0.218 184 A C 2.112 179.594 177.584 -0.169 0.000 1.154 184 A CA 1.732 53.629 52.037 -0.234 0.000 0.679 184 A CB -0.745 17.975 19.000 -0.466 0.000 0.795 184 A HN 0.461 nan 8.150 nan 0.000 0.458 185 S N -1.454 114.187 115.700 -0.099 0.000 2.535 185 S HA 0.077 4.549 4.470 0.004 0.000 0.214 185 S C 1.280 175.837 174.600 -0.072 0.000 0.980 185 S CA 0.779 58.960 58.200 -0.032 0.000 0.907 185 S CB 0.226 63.422 63.200 -0.006 0.000 0.790 185 S HN 0.649 nan 8.310 nan 0.000 0.510 186 T N 2.075 116.542 114.554 -0.146 0.000 2.435 186 T HA 0.337 4.690 4.350 0.004 0.000 0.177 186 T C 1.759 176.326 174.700 -0.222 0.000 0.716 186 T CA -0.255 61.746 62.100 -0.164 0.000 1.523 186 T CB -0.473 68.308 68.868 -0.144 0.000 2.878 186 T HN 0.070 nan 8.240 nan 0.000 0.405 187 I N 1.390 121.750 120.570 -0.350 0.000 2.127 187 I HA -0.059 4.114 4.170 0.004 0.000 0.241 187 I C 2.442 178.350 176.117 -0.349 0.000 1.075 187 I CA 1.612 62.707 61.300 -0.341 0.000 1.334 187 I CB -0.960 36.792 38.000 -0.414 0.000 1.040 187 I HN 0.490 nan 8.210 nan 0.000 0.405 188 G N -0.059 108.331 108.800 -0.684 0.000 3.186 188 G HA2 -0.161 3.802 3.960 0.004 0.000 0.214 188 G HA3 -0.161 3.802 3.960 0.004 0.000 0.214 188 G C 1.312 176.099 174.900 -0.189 0.000 1.222 188 G CA -0.069 44.819 45.100 -0.354 0.000 0.921 188 G HN 0.493 nan 8.290 nan 0.000 0.504 189 H N -0.404 118.504 119.070 -0.269 0.000 2.456 189 H HA -0.098 4.461 4.556 0.004 0.000 0.296 189 H C 0.725 175.771 175.328 -0.469 0.000 1.079 189 H CA 1.167 56.988 56.048 -0.379 0.000 1.322 189 H CB 0.302 29.770 29.762 -0.490 0.000 1.388 189 H HN 0.566 nan 8.280 nan 0.000 0.538 190 Y N -0.156 120.129 120.300 -0.026 0.000 2.481 190 Y HA 0.143 4.695 4.550 0.004 0.000 0.247 190 Y C 0.424 176.306 175.900 -0.030 0.000 1.151 190 Y CA -0.563 57.513 58.100 -0.041 0.000 1.238 190 Y CB 0.668 39.140 38.460 0.021 0.000 1.179 190 Y HN 0.018 nan 8.280 nan 0.000 0.524 191 D N 1.504 121.954 120.400 0.083 0.000 2.371 191 D HA 0.002 4.645 4.640 0.004 0.000 0.256 191 D C 1.138 177.493 176.300 0.091 0.000 1.193 191 D CA 0.412 54.467 54.000 0.092 0.000 0.881 191 D CB 1.006 41.870 40.800 0.107 0.000 1.143 191 D HN 0.307 nan 8.370 nan 0.000 0.473 192 I N 3.476 124.106 120.570 0.100 0.000 2.830 192 I HA -0.171 4.002 4.170 0.004 0.000 0.263 192 I C 0.622 176.882 176.117 0.238 0.000 1.230 192 I CA 0.607 61.971 61.300 0.108 0.000 1.480 192 I CB 0.232 38.267 38.000 0.059 0.000 1.095 192 I HN 0.214 nan 8.210 nan 0.000 0.455 193 N N 0.792 119.613 118.700 0.202 0.000 2.328 193 N HA 0.222 4.964 4.740 0.004 0.000 0.247 193 N C 1.351 176.970 175.510 0.182 0.000 1.165 193 N CA 0.525 53.692 53.050 0.195 0.000 0.873 193 N CB 0.760 39.319 38.487 0.120 0.000 1.125 193 N HN 0.237 nan 8.380 nan 0.000 0.513 194 A N 0.302 123.236 122.820 0.191 0.000 1.958 194 A HA -0.222 4.100 4.320 0.004 0.000 0.221 194 A C 1.206 178.828 177.584 0.063 0.000 1.178 194 A CA 1.587 53.704 52.037 0.133 0.000 0.642 194 A CB -0.625 18.337 19.000 -0.063 0.000 0.816 194 A HN 0.393 nan 8.150 nan 0.000 0.453 195 H N -1.237 117.901 119.070 0.114 0.000 2.533 195 H HA 0.502 5.061 4.556 0.004 0.000 0.271 195 H C 1.494 176.823 175.328 0.002 0.000 1.000 195 H CA 0.485 56.572 56.048 0.065 0.000 1.149 195 H CB 0.010 29.799 29.762 0.046 0.000 1.375 195 H HN 0.491 nan 8.280 nan 0.000 0.582 196 A N 0.352 123.213 122.820 0.070 0.000 2.387 196 A HA 0.064 4.387 4.320 0.004 0.000 0.234 196 A C 2.043 179.569 177.584 -0.098 0.000 1.253 196 A CA 0.264 52.295 52.037 -0.009 0.000 0.894 196 A CB -0.982 18.010 19.000 -0.015 0.000 0.963 196 A HN 0.695 nan 8.150 nan 0.000 0.508 197 C N -2.100 117.100 119.300 -0.166 0.000 2.419 197 C HA 0.320 4.783 4.460 0.004 0.000 0.283 197 C C 0.997 175.827 174.990 -0.268 0.000 1.373 197 C CA 0.555 59.349 59.018 -0.374 0.000 1.781 197 C CB -1.580 25.670 27.740 -0.818 0.000 1.886 197 C HN 0.350 nan 8.230 nan 0.000 0.520 198 V N 0.569 120.391 119.914 -0.152 0.000 3.114 198 V HA 0.740 4.862 4.120 0.004 0.000 0.308 198 V C -0.238 175.819 176.094 -0.062 0.000 1.168 198 V CA 0.595 62.834 62.300 -0.101 0.000 1.015 198 V CB 2.654 34.439 31.823 -0.063 0.000 1.050 198 V HN 0.649 nan 8.190 nan 0.000 0.433 199 T N 0.248 114.770 114.554 -0.054 0.000 2.907 199 T HA 0.734 5.086 4.350 0.004 0.000 0.290 199 T C 0.692 175.369 174.700 -0.040 0.000 1.066 199 T CA -0.018 62.062 62.100 -0.034 0.000 1.012 199 T CB 1.487 70.346 68.868 -0.016 0.000 1.184 199 T HN 2.367 nan 8.240 nan 0.000 0.522 200 G N 0.963 109.737 108.800 -0.042 0.000 2.143 200 G HA2 -0.242 3.720 3.960 0.004 0.000 0.249 200 G HA3 -0.242 3.720 3.960 0.004 0.000 0.249 200 G C -0.089 174.763 174.900 -0.079 0.000 0.981 200 G CA 0.486 45.548 45.100 -0.063 0.000 0.665 200 G HN 1.145 nan 8.290 nan 0.000 0.528 201 K N 0.179 120.541 120.400 -0.065 0.000 2.168 201 K HA 0.607 4.930 4.320 0.004 0.000 0.258 201 K C -2.410 174.139 176.600 -0.086 0.000 1.010 201 K CA -1.643 54.600 56.287 -0.072 0.000 0.929 201 K CB 0.813 33.293 32.500 -0.034 0.000 0.998 201 K HN 0.060 nan 8.250 nan 0.000 0.479 202 P HA -0.077 nan 4.420 nan 0.000 0.270 202 P C 0.699 177.943 177.300 -0.093 0.000 1.227 202 P CA -0.349 62.689 63.100 -0.103 0.000 0.788 202 P CB 0.308 31.950 31.700 -0.097 0.000 0.926 203 I N 0.829 121.328 120.570 -0.118 0.000 2.226 203 I HA -0.186 3.986 4.170 0.004 0.000 0.245 203 I C 1.989 178.071 176.117 -0.059 0.000 1.100 203 I CA 2.147 63.373 61.300 -0.122 0.000 1.374 203 I CB -1.696 36.184 38.000 -0.201 0.000 1.057 203 I HN 0.373 nan 8.210 nan 0.000 0.413 204 S N 0.350 116.023 115.700 -0.045 0.000 2.507 204 S HA -0.126 4.346 4.470 0.004 0.000 0.235 204 S C 1.499 176.087 174.600 -0.021 0.000 0.988 204 S CA 0.666 58.853 58.200 -0.022 0.000 0.944 204 S CB -0.174 63.017 63.200 -0.015 0.000 0.762 204 S HN 0.471 nan 8.310 nan 0.000 0.526 205 Q N 0.409 120.194 119.800 -0.025 0.000 2.247 205 Q HA 0.338 4.680 4.340 0.004 0.000 0.211 205 Q C 1.090 177.079 176.000 -0.019 0.000 0.861 205 Q CA 0.643 56.443 55.803 -0.005 0.000 0.949 205 Q CB 0.840 29.586 28.738 0.014 0.000 1.115 205 Q HN 0.760 nan 8.270 nan 0.000 0.507 206 G N 0.342 109.120 108.800 -0.036 0.000 2.157 206 G HA2 -0.112 3.850 3.960 0.004 0.000 0.118 206 G HA3 -0.112 3.850 3.960 0.004 0.000 0.118 206 G C 0.363 175.246 174.900 -0.028 0.000 1.032 206 G CA -0.353 44.724 45.100 -0.039 0.000 0.697 206 G HN 0.480 nan 8.290 nan 0.000 0.495 207 G N -0.824 107.949 108.800 -0.045 0.000 2.535 207 G HA2 0.674 4.636 3.960 0.004 0.000 0.282 207 G HA3 0.674 4.636 3.960 0.004 0.000 0.282 207 G C -0.149 174.722 174.900 -0.049 0.000 1.350 207 G CA -0.283 44.781 45.100 -0.059 0.000 1.039 207 G HN 0.977 nan 8.290 nan 0.000 0.509 208 I N -1.454 119.082 120.570 -0.056 0.000 2.686 208 I HA 0.323 4.495 4.170 0.004 0.000 0.295 208 I C -0.852 175.233 176.117 -0.053 0.000 1.114 208 I CA -1.047 60.253 61.300 -0.001 0.000 1.038 208 I CB 1.977 40.013 38.000 0.059 0.000 1.238 208 I HN 0.504 nan 8.210 nan 0.000 0.420 209 H N 5.460 124.526 119.070 -0.007 0.000 3.026 209 H HA 0.384 4.943 4.556 0.004 0.000 0.289 209 H C 0.881 176.191 175.328 -0.029 0.000 1.022 209 H CA 1.421 57.459 56.048 -0.016 0.000 1.477 209 H CB 0.590 30.337 29.762 -0.025 0.000 1.510 209 H HN 0.817 nan 8.280 nan 0.000 0.535 210 G N 2.986 111.831 108.800 0.076 0.000 2.175 210 G HA2 -0.235 3.728 3.960 0.004 0.000 0.182 210 G HA3 -0.235 3.728 3.960 0.004 0.000 0.182 210 G C 1.596 176.508 174.900 0.021 0.000 1.003 210 G CA -0.081 45.075 45.100 0.094 0.000 0.666 210 G HN 0.535 nan 8.290 nan 0.000 0.506 211 R N 0.079 120.561 120.500 -0.030 0.000 2.093 211 R HA 0.238 4.580 4.340 0.004 0.000 0.224 211 R C 2.612 178.845 176.300 -0.112 0.000 1.101 211 R CA 1.196 57.258 56.100 -0.063 0.000 0.979 211 R CB -0.298 29.962 30.300 -0.065 0.000 0.877 211 R HN 0.578 nan 8.270 nan 0.000 0.441 212 I N 0.603 121.085 120.570 -0.146 0.000 2.179 212 I HA -0.265 3.907 4.170 0.004 0.000 0.242 212 I C 2.193 178.052 176.117 -0.431 0.000 1.088 212 I CA 1.758 62.908 61.300 -0.250 0.000 1.357 212 I CB -0.380 37.476 38.000 -0.240 0.000 1.051 212 I HN 0.138 nan 8.210 nan 0.000 0.409 213 S N 1.027 116.507 115.700 -0.366 0.000 2.527 213 S HA 0.132 4.604 4.470 0.004 0.000 0.222 213 S C 2.112 176.687 174.600 -0.041 0.000 0.985 213 S CA 0.377 58.410 58.200 -0.278 0.000 0.921 213 S CB -0.185 63.123 63.200 0.180 0.000 0.772 213 S HN 0.364 nan 8.310 nan 0.000 0.529 214 A N 2.489 125.267 122.820 -0.070 0.000 1.884 214 A HA -0.152 4.170 4.320 0.004 0.000 0.219 214 A C 2.420 179.962 177.584 -0.071 0.000 1.197 214 A CA 2.498 54.501 52.037 -0.057 0.000 0.637 214 A CB -1.890 17.070 19.000 -0.065 0.000 0.827 214 A HN 0.555 nan 8.150 nan 0.000 0.450 215 T N -0.499 114.011 114.554 -0.073 0.000 2.788 215 T HA -0.009 4.344 4.350 0.004 0.000 0.268 215 T C 1.916 176.596 174.700 -0.034 0.000 1.044 215 T CA 1.445 63.508 62.100 -0.062 0.000 1.139 215 T CB -0.611 68.223 68.868 -0.055 0.000 0.867 215 T HN 0.633 nan 8.240 nan 0.000 0.454 216 G N 1.136 109.950 108.800 0.023 0.000 2.414 216 G HA2 -0.210 3.752 3.960 0.004 0.000 0.215 216 G HA3 -0.210 3.752 3.960 0.004 0.000 0.215 216 G C 1.560 176.515 174.900 0.093 0.000 1.188 216 G CA 0.487 45.657 45.100 0.118 0.000 0.783 216 G HN 0.380 nan 8.290 nan 0.000 0.537 217 R N 0.276 120.758 120.500 -0.030 0.000 2.127 217 R HA -0.061 4.281 4.340 0.004 0.000 0.238 217 R C 2.661 178.733 176.300 -0.381 0.000 1.134 217 R CA 1.424 57.195 56.100 -0.548 0.000 0.975 217 R CB -0.474 29.365 30.300 -0.767 0.000 0.865 217 R HN 0.368 nan 8.270 nan 0.000 0.447 218 G N -0.553 108.142 108.800 -0.175 0.000 2.396 218 G HA2 -0.151 3.812 3.960 0.004 0.000 0.214 218 G HA3 -0.151 3.812 3.960 0.004 0.000 0.214 218 G C 1.354 176.187 174.900 -0.111 0.000 1.166 218 G CA 0.378 45.412 45.100 -0.111 0.000 0.793 218 G HN 0.185 nan 8.290 nan 0.000 0.533 219 V N 0.552 120.412 119.914 -0.090 0.000 2.332 219 V HA -0.159 3.964 4.120 0.004 0.000 0.248 219 V C 2.312 178.366 176.094 -0.067 0.000 1.055 219 V CA 1.989 64.240 62.300 -0.081 0.000 1.038 219 V CB -0.547 31.252 31.823 -0.040 0.000 0.651 219 V HN 0.422 nan 8.190 nan 0.000 0.450 220 F N 0.863 120.676 119.950 -0.228 0.000 2.075 220 F HA -0.232 4.297 4.527 0.004 0.000 0.297 220 F C 2.376 178.073 175.800 -0.170 0.000 1.113 220 F CA 2.338 60.145 58.000 -0.322 0.000 1.218 220 F CB -0.630 38.065 39.000 -0.508 0.000 0.984 220 F HN 0.273 nan 8.300 nan 0.000 0.472 221 H N -0.844 118.160 119.070 -0.109 0.000 2.387 221 H HA -0.075 4.483 4.556 0.004 0.000 0.299 221 H C 2.471 177.757 175.328 -0.071 0.000 1.090 221 H CA 0.542 56.514 56.048 -0.127 0.000 1.332 221 H CB -0.624 29.145 29.762 0.012 0.000 1.386 221 H HN 0.494 nan 8.280 nan 0.000 0.516 222 G N 0.911 109.745 108.800 0.056 0.000 2.446 222 G HA2 -0.230 3.732 3.960 0.004 0.000 0.217 222 G HA3 -0.230 3.732 3.960 0.004 0.000 0.217 222 G C 1.636 176.696 174.900 0.266 0.000 1.168 222 G CA 1.045 46.230 45.100 0.142 0.000 0.771 222 G HN 0.278 nan 8.290 nan 0.000 0.551 223 I N 0.859 121.486 120.570 0.095 0.000 2.113 223 I HA -0.189 3.983 4.170 0.004 0.000 0.238 223 I C 2.691 178.913 176.117 0.175 0.000 1.070 223 I CA 1.802 63.190 61.300 0.146 0.000 1.332 223 I CB -0.523 37.584 38.000 0.178 0.000 1.044 223 I HN 0.404 nan 8.210 nan 0.000 0.402 224 E N 1.803 122.116 120.200 0.188 0.000 2.065 224 E HA -0.325 4.028 4.350 0.004 0.000 0.201 224 E C 1.948 178.553 176.600 0.008 0.000 1.016 224 E CA 2.018 58.468 56.400 0.084 0.000 0.818 224 E CB -0.265 29.452 29.700 0.028 0.000 0.749 224 E HN 0.398 nan 8.360 nan 0.000 0.453 225 N N -0.833 117.889 118.700 0.037 0.000 2.322 225 N HA -0.173 4.569 4.740 0.004 0.000 0.189 225 N C 1.340 176.712 175.510 -0.230 0.000 1.012 225 N CA 1.401 54.403 53.050 -0.080 0.000 0.880 225 N CB -0.142 38.304 38.487 -0.068 0.000 0.967 225 N HN 0.290 nan 8.380 nan 0.000 0.439 226 F N -0.290 119.621 119.950 -0.065 0.000 2.602 226 F HA 0.302 4.831 4.527 0.004 0.000 0.284 226 F C 1.998 177.743 175.800 -0.092 0.000 1.111 226 F CA -0.315 57.621 58.000 -0.106 0.000 1.405 226 F CB 0.117 39.024 39.000 -0.155 0.000 1.121 226 F HN -0.122 nan 8.300 nan 0.000 0.603 227 I N 0.158 120.735 120.570 0.012 0.000 3.291 227 I HA -0.087 4.085 4.170 0.004 0.000 0.279 227 I C 0.597 176.613 176.117 -0.168 0.000 1.294 227 I CA 1.160 62.371 61.300 -0.147 0.000 1.428 227 I CB -0.060 37.664 38.000 -0.459 0.000 1.070 227 I HN 0.154 nan 8.210 nan 0.000 0.478 228 E N -0.040 120.094 120.200 -0.109 0.000 2.624 228 E HA 0.105 4.457 4.350 0.004 0.000 0.210 228 E C -0.303 176.282 176.600 -0.026 0.000 0.997 228 E CA -0.141 56.213 56.400 -0.077 0.000 0.999 228 E CB 0.255 29.916 29.700 -0.065 0.000 1.040 228 E HN 0.157 nan 8.360 nan 0.000 0.469 229 N N 0.690 119.398 118.700 0.012 0.000 2.976 229 N HA 0.240 4.983 4.740 0.004 0.000 0.255 229 N C 0.558 176.108 175.510 0.067 0.000 1.312 229 N CA 0.010 53.085 53.050 0.042 0.000 0.897 229 N CB 0.588 39.123 38.487 0.080 0.000 1.184 229 N HN 0.130 nan 8.380 nan 0.000 0.497 230 A N 1.308 124.140 122.820 0.020 0.000 1.865 230 A HA -0.410 3.912 4.320 0.004 0.000 0.244 230 A C 2.270 179.854 177.584 0.001 0.000 1.984 230 A CA 2.967 55.008 52.037 0.008 0.000 0.785 230 A CB -1.508 17.487 19.000 -0.009 0.000 0.849 230 A HN 0.663 nan 8.150 nan 0.000 0.501 231 S N -1.062 114.613 115.700 -0.042 0.000 2.425 231 S HA -0.382 4.090 4.470 0.004 0.000 0.256 231 S C 1.720 176.219 174.600 -0.169 0.000 1.101 231 S CA 2.308 60.431 58.200 -0.129 0.000 1.188 231 S CB -1.146 61.935 63.200 -0.198 0.000 1.085 231 S HN 0.629 nan 8.310 nan 0.000 0.439 232 Y N 1.457 121.768 120.300 0.018 0.000 2.109 232 Y HA 0.040 4.593 4.550 0.004 0.000 0.285 232 Y C 2.942 178.860 175.900 0.031 0.000 1.131 232 Y CA 1.238 59.366 58.100 0.046 0.000 1.121 232 Y CB -0.554 37.971 38.460 0.109 0.000 0.987 232 Y HN 0.146 nan 8.280 nan 0.000 0.495 233 M N -0.562 119.141 119.600 0.171 0.000 2.435 233 M HA -0.206 4.276 4.480 0.004 0.000 0.262 233 M C 1.988 178.317 176.300 0.048 0.000 1.065 233 M CA 1.260 56.612 55.300 0.088 0.000 1.076 233 M CB -1.217 31.410 32.600 0.045 0.000 1.403 233 M HN 0.194 nan 8.290 nan 0.000 0.454 234 S N 0.794 116.510 115.700 0.028 0.000 2.377 234 S HA 0.032 4.505 4.470 0.004 0.000 0.223 234 S C 1.912 176.518 174.600 0.010 0.000 1.030 234 S CA 0.803 59.007 58.200 0.006 0.000 0.970 234 S CB -0.164 63.025 63.200 -0.018 0.000 0.830 234 S HN 0.456 nan 8.310 nan 0.000 0.473 235 I N 1.693 122.270 120.570 0.010 0.000 2.286 235 I HA -0.120 4.052 4.170 0.004 0.000 0.248 235 I C 1.919 178.061 176.117 0.042 0.000 1.115 235 I CA 0.869 62.180 61.300 0.020 0.000 1.392 235 I CB -0.410 37.606 38.000 0.027 0.000 1.065 235 I HN 0.220 nan 8.210 nan 0.000 0.418 236 L N 1.072 122.330 121.223 0.058 0.000 2.265 236 L HA -0.072 4.271 4.340 0.004 0.000 0.215 236 L C 1.384 178.279 176.870 0.040 0.000 1.117 236 L CA 1.306 56.179 54.840 0.055 0.000 0.782 236 L CB -1.498 40.598 42.059 0.061 0.000 0.914 236 L HN 0.596 nan 8.230 nan 0.000 0.441 237 G N 0.918 109.737 108.800 0.032 0.000 2.333 237 G HA2 -0.297 3.665 3.960 0.004 0.000 0.296 237 G HA3 -0.297 3.665 3.960 0.004 0.000 0.296 237 G C -0.013 174.903 174.900 0.027 0.000 1.059 237 G CA 0.486 45.602 45.100 0.026 0.000 1.050 237 G HN 0.343 nan 8.290 nan 0.000 0.508 238 M N -1.225 118.390 119.600 0.025 0.000 2.779 238 M HA 0.547 5.029 4.480 0.004 0.000 0.277 238 M C 0.266 176.575 176.300 0.014 0.000 1.284 238 M CA -0.793 54.520 55.300 0.023 0.000 0.801 238 M CB 1.916 34.531 32.600 0.025 0.000 1.712 238 M HN 0.129 nan 8.290 nan 0.000 0.453 239 T N 0.530 115.089 114.554 0.009 0.000 2.923 239 T HA 0.613 4.966 4.350 0.004 0.000 0.281 239 T C -2.596 172.092 174.700 -0.020 0.000 0.995 239 T CA -1.466 60.634 62.100 0.000 0.000 0.985 239 T CB 1.505 70.377 68.868 0.007 0.000 1.114 239 T HN 0.252 nan 8.240 nan 0.000 0.548 240 P HA 0.568 nan 4.420 nan 0.000 0.292 240 P C -0.767 176.486 177.300 -0.079 0.000 1.283 240 P CA 0.174 63.240 63.100 -0.057 0.000 0.835 240 P CB 1.120 32.802 31.700 -0.031 0.000 1.017 241 G N 1.278 109.968 108.800 -0.183 0.000 2.907 241 G HA2 -0.194 3.768 3.960 0.004 0.000 0.686 241 G HA3 -0.194 3.768 3.960 0.004 0.000 0.686 241 G C -0.006 174.782 174.900 -0.186 0.000 1.115 241 G CA -0.850 44.135 45.100 -0.192 0.000 0.760 241 G HN 0.241 nan 8.290 nan 0.000 0.620 242 F N 1.903 121.926 119.950 0.122 0.000 2.234 242 F HA 0.103 4.632 4.527 0.004 0.000 0.299 242 F C 2.892 178.783 175.800 0.152 0.000 1.087 242 F CA 1.784 59.872 58.000 0.147 0.000 1.340 242 F CB -0.450 38.679 39.000 0.215 0.000 1.031 242 F HN 0.731 nan 8.300 nan 0.000 0.500 243 G N 0.320 109.303 108.800 0.305 0.000 2.550 243 G HA2 -0.316 3.646 3.960 0.004 0.000 0.222 243 G HA3 -0.316 3.646 3.960 0.004 0.000 0.222 243 G C 1.201 176.182 174.900 0.135 0.000 1.113 243 G CA 1.643 46.860 45.100 0.195 0.000 0.748 243 G HN 0.530 nan 8.290 nan 0.000 0.585 244 D N -1.280 119.190 120.400 0.115 0.000 2.469 244 D HA 0.184 4.826 4.640 0.004 0.000 0.213 244 D C 0.638 176.999 176.300 0.102 0.000 1.135 244 D CA -0.176 53.876 54.000 0.087 0.000 0.834 244 D CB 0.421 41.256 40.800 0.058 0.000 1.009 244 D HN -0.001 nan 8.370 nan 0.000 0.507 245 K N 0.217 120.705 120.400 0.147 0.000 2.179 245 K HA 0.570 4.892 4.320 0.004 0.000 0.238 245 K C -0.264 176.470 176.600 0.222 0.000 1.033 245 K CA -0.294 56.097 56.287 0.173 0.000 0.926 245 K CB 1.205 33.818 32.500 0.187 0.000 1.151 245 K HN -0.092 nan 8.250 nan 0.000 0.492 246 T N 0.302 115.001 114.554 0.243 0.000 2.923 246 T HA 0.695 5.047 4.350 0.004 0.000 0.311 246 T C -1.857 173.035 174.700 0.320 0.000 1.183 246 T CA -0.710 61.523 62.100 0.222 0.000 1.020 246 T CB 0.237 69.163 68.868 0.097 0.000 1.165 246 T HN 0.387 nan 8.240 nan 0.000 0.482 247 F N 0.911 120.923 119.950 0.103 0.000 2.645 247 F HA 0.926 5.455 4.527 0.004 0.000 0.310 247 F C -1.158 174.694 175.800 0.085 0.000 1.102 247 F CA -1.380 56.679 58.000 0.098 0.000 0.952 247 F CB 1.132 40.200 39.000 0.114 0.000 1.326 247 F HN 0.694 nan 8.300 nan 0.000 0.456 248 A N 2.014 124.942 122.820 0.179 0.000 2.353 248 A HA 0.681 5.004 4.320 0.004 0.000 0.299 248 A C -1.609 176.084 177.584 0.181 0.000 1.089 248 A CA -0.682 51.401 52.037 0.077 0.000 0.736 248 A CB 1.370 20.408 19.000 0.063 0.000 1.195 248 A HN 1.706 nan 8.150 nan 0.000 0.447 249 V N 2.742 122.764 119.914 0.180 0.000 2.427 249 V HA 0.564 4.686 4.120 0.004 0.000 0.286 249 V C -0.083 176.079 176.094 0.113 0.000 1.034 249 V CA -0.392 62.022 62.300 0.189 0.000 0.893 249 V CB 1.389 33.375 31.823 0.271 0.000 0.982 249 V HN 0.988 nan 8.190 nan 0.000 0.452 250 Q N 4.532 124.387 119.800 0.093 0.000 2.243 250 Q HA 0.604 4.946 4.340 0.004 0.000 0.252 250 Q C 0.184 176.241 176.000 0.094 0.000 0.909 250 Q CA 0.373 56.215 55.803 0.066 0.000 0.922 250 Q CB 1.321 30.086 28.738 0.045 0.000 1.215 250 Q HN 1.804 nan 8.270 nan 0.000 0.427 251 G N 2.796 111.656 108.800 0.101 0.000 3.129 251 G HA2 -0.276 3.686 3.960 0.004 0.000 0.686 251 G HA3 -0.276 3.686 3.960 0.004 0.000 0.686 251 G C -0.959 174.066 174.900 0.208 0.000 0.989 251 G CA -0.311 44.864 45.100 0.125 0.000 0.810 251 G HN 0.584 nan 8.290 nan 0.000 0.539 252 F N 4.525 124.488 119.950 0.021 0.000 2.798 252 F HA 0.575 5.104 4.527 0.004 0.000 0.333 252 F C 1.023 176.835 175.800 0.020 0.000 1.324 252 F CA -0.194 57.814 58.000 0.015 0.000 1.183 252 F CB 0.038 39.039 39.000 0.002 0.000 1.132 252 F HN 0.724 nan 8.300 nan 0.000 0.521 253 G N 0.890 109.645 108.800 -0.076 0.000 3.075 253 G HA2 0.017 3.979 3.960 0.004 0.000 0.156 253 G HA3 0.017 3.979 3.960 0.004 0.000 0.156 253 G C 0.623 175.447 174.900 -0.127 0.000 1.403 253 G CA -0.039 44.994 45.100 -0.112 0.000 1.033 253 G HN 0.281 nan 8.290 nan 0.000 0.589 254 N N -0.825 117.838 118.700 -0.062 0.000 2.022 254 N HA -0.168 4.574 4.740 0.004 0.000 0.195 254 N C 2.392 177.905 175.510 0.004 0.000 1.063 254 N CA 2.342 55.370 53.050 -0.037 0.000 0.851 254 N CB -0.680 37.769 38.487 -0.064 0.000 1.050 254 N HN 0.318 nan 8.380 nan 0.000 0.425 255 V N 0.349 120.260 119.914 -0.005 0.000 2.407 255 V HA -0.039 4.084 4.120 0.004 0.000 0.248 255 V C 1.953 178.073 176.094 0.044 0.000 1.055 255 V CA 2.510 64.821 62.300 0.018 0.000 1.049 255 V CB -1.258 30.569 31.823 0.006 0.000 0.662 255 V HN 0.410 nan 8.190 nan 0.000 0.455 256 G N 0.313 109.133 108.800 0.032 0.000 2.511 256 G HA2 -0.301 3.661 3.960 0.004 0.000 0.216 256 G HA3 -0.301 3.661 3.960 0.004 0.000 0.216 256 G C 1.461 176.393 174.900 0.052 0.000 1.218 256 G CA 1.394 46.535 45.100 0.069 0.000 0.788 256 G HN 0.595 nan 8.290 nan 0.000 0.560 257 L N 0.437 121.574 121.223 -0.144 0.000 1.941 257 L HA -0.198 4.145 4.340 0.004 0.000 0.224 257 L C 2.663 179.431 176.870 -0.169 0.000 1.081 257 L CA 2.840 57.483 54.840 -0.328 0.000 0.784 257 L CB -1.334 40.334 42.059 -0.652 0.000 0.894 257 L HN 0.398 nan 8.230 nan 0.000 0.436 258 H N -0.773 118.203 119.070 -0.158 0.000 2.426 258 H HA -0.118 4.441 4.556 0.004 0.000 0.298 258 H C 2.363 177.638 175.328 -0.088 0.000 1.107 258 H CA 1.553 57.503 56.048 -0.163 0.000 1.298 258 H CB -0.404 29.312 29.762 -0.077 0.000 1.377 258 H HN 0.421 nan 8.280 nan 0.000 0.519 259 S N -0.081 115.678 115.700 0.099 0.000 2.356 259 S HA -0.200 4.273 4.470 0.004 0.000 0.223 259 S C 2.159 176.762 174.600 0.005 0.000 1.032 259 S CA 1.325 59.568 58.200 0.072 0.000 1.005 259 S CB -0.232 62.997 63.200 0.047 0.000 0.867 259 S HN 0.436 nan 8.310 nan 0.000 0.449 260 M N 1.150 120.798 119.600 0.080 0.000 2.159 260 M HA -0.123 4.359 4.480 0.004 0.000 0.263 260 M C 2.193 178.552 176.300 0.097 0.000 1.063 260 M CA 1.371 56.812 55.300 0.235 0.000 1.110 260 M CB -0.141 32.667 32.600 0.347 0.000 1.374 260 M HN 0.172 nan 8.290 nan 0.000 0.411 261 R N -0.801 119.622 120.500 -0.128 0.000 2.080 261 R HA -0.194 4.149 4.340 0.004 0.000 0.236 261 R C 2.005 178.110 176.300 -0.325 0.000 1.137 261 R CA 2.403 58.309 56.100 -0.324 0.000 0.943 261 R CB -0.645 29.269 30.300 -0.643 0.000 0.846 261 R HN 0.492 nan 8.270 nan 0.000 0.431 262 Y N 0.606 120.813 120.300 -0.154 0.000 2.163 262 Y HA -0.187 4.366 4.550 0.004 0.000 0.288 262 Y C 2.391 178.071 175.900 -0.365 0.000 1.136 262 Y CA 0.895 58.752 58.100 -0.405 0.000 1.147 262 Y CB -0.222 37.837 38.460 -0.670 0.000 0.987 262 Y HN 0.018 nan 8.280 nan 0.000 0.509 263 L N -0.706 120.480 121.223 -0.063 0.000 2.012 263 L HA -0.324 4.019 4.340 0.004 0.000 0.210 263 L C 2.654 179.611 176.870 0.145 0.000 1.073 263 L CA 1.744 56.511 54.840 -0.123 0.000 0.748 263 L CB -0.799 40.863 42.059 -0.661 0.000 0.891 263 L HN 0.466 nan 8.230 nan 0.000 0.431 264 H N 0.813 119.983 119.070 0.165 0.000 2.289 264 H HA -0.257 4.301 4.556 0.004 0.000 0.296 264 H C 2.375 177.812 175.328 0.181 0.000 1.091 264 H CA 2.218 58.410 56.048 0.241 0.000 1.274 264 H CB -0.050 29.821 29.762 0.182 0.000 1.364 264 H HN 0.194 nan 8.280 nan 0.000 0.490 265 R N -0.401 120.283 120.500 0.307 0.000 2.154 265 R HA -0.161 4.182 4.340 0.004 0.000 0.248 265 R C 0.676 177.113 176.300 0.228 0.000 1.155 265 R CA 1.482 57.735 56.100 0.255 0.000 0.979 265 R CB -0.232 30.244 30.300 0.294 0.000 0.869 265 R HN 0.162 nan 8.270 nan 0.000 0.452 266 F N 0.155 120.114 119.950 0.015 0.000 2.974 266 F HA 0.322 4.851 4.527 0.004 0.000 0.292 266 F C 1.395 177.310 175.800 0.191 0.000 1.209 266 F CA -0.019 58.063 58.000 0.136 0.000 1.366 266 F CB 0.557 39.731 39.000 0.290 0.000 1.033 266 F HN 0.254 nan 8.300 nan 0.000 0.516 267 G N 0.101 109.002 108.800 0.168 0.000 2.220 267 G HA2 -0.276 3.686 3.960 0.004 0.000 0.269 267 G HA3 -0.276 3.686 3.960 0.004 0.000 0.269 267 G C 0.737 175.755 174.900 0.195 0.000 0.977 267 G CA 0.175 45.348 45.100 0.122 0.000 0.634 267 G HN 0.766 nan 8.290 nan 0.000 0.539 268 A N -0.192 122.826 122.820 0.330 0.000 2.425 268 A HA 0.589 4.912 4.320 0.004 0.000 0.242 268 A C 0.547 178.384 177.584 0.421 0.000 1.077 268 A CA 1.062 53.360 52.037 0.435 0.000 0.781 268 A CB 0.382 19.691 19.000 0.515 0.000 1.020 268 A HN 0.797 nan 8.150 nan 0.000 0.494 269 K N 1.242 121.853 120.400 0.352 0.000 2.293 269 K HA 0.386 4.708 4.320 0.004 0.000 0.267 269 K C -1.148 175.276 176.600 -0.293 0.000 1.010 269 K CA -0.434 55.908 56.287 0.093 0.000 0.875 269 K CB 0.959 33.477 32.500 0.031 0.000 1.106 269 K HN 0.636 nan 8.250 nan 0.000 0.450 270 C N 6.238 125.199 119.300 -0.564 0.000 2.218 270 C HA 0.145 4.608 4.460 0.004 0.000 0.353 270 C C 1.671 176.369 174.990 -0.487 0.000 1.070 270 C CA -0.644 57.732 59.018 -1.069 0.000 1.497 270 C CB -1.003 26.184 27.740 -0.921 0.000 1.951 270 C HN 0.870 nan 8.230 nan 0.000 0.493 271 V N 5.767 125.444 119.914 -0.395 0.000 2.719 271 V HA 0.287 4.409 4.120 0.004 0.000 0.252 271 V C 1.007 176.986 176.094 -0.192 0.000 1.065 271 V CA 1.916 64.041 62.300 -0.291 0.000 1.086 271 V CB -0.091 31.616 31.823 -0.194 0.000 0.700 271 V HN 0.970 nan 8.190 nan 0.000 0.467 272 A N -1.035 121.721 122.820 -0.108 0.000 2.572 272 A HA 0.764 5.086 4.320 0.004 0.000 0.295 272 A C -1.417 176.126 177.584 -0.069 0.000 1.072 272 A CA -0.377 51.670 52.037 0.018 0.000 0.691 272 A CB 2.308 21.422 19.000 0.190 0.000 1.291 272 A HN 0.372 nan 8.150 nan 0.000 0.404 273 V N 0.875 120.743 119.914 -0.078 0.000 2.612 273 V HA 0.655 4.778 4.120 0.004 0.000 0.301 273 V C 0.502 176.545 176.094 -0.084 0.000 1.059 273 V CA -0.067 62.167 62.300 -0.111 0.000 0.886 273 V CB 1.808 33.454 31.823 -0.294 0.000 1.007 273 V HN 1.407 nan 8.190 nan 0.000 0.426 274 G N 2.889 111.668 108.800 -0.035 0.000 2.367 274 G HA2 0.741 4.703 3.960 0.004 0.000 0.314 274 G HA3 0.741 4.703 3.960 0.004 0.000 0.314 274 G C -0.938 173.979 174.900 0.029 0.000 1.130 274 G CA -0.179 44.907 45.100 -0.024 0.000 0.864 274 G HN 0.491 nan 8.290 nan 0.000 0.486 275 E N 0.086 120.305 120.200 0.031 0.000 2.367 275 E HA 0.244 4.596 4.350 0.004 0.000 0.273 275 E C 1.340 177.972 176.600 0.055 0.000 0.903 275 E CA -0.336 56.105 56.400 0.069 0.000 0.764 275 E CB 1.982 31.735 29.700 0.088 0.000 1.252 275 E HN 0.500 nan 8.360 nan 0.000 0.446 276 S N 1.498 117.236 115.700 0.063 0.000 2.399 276 S HA -0.285 4.188 4.470 0.004 0.000 0.235 276 S C 1.054 175.680 174.600 0.044 0.000 1.063 276 S CA 2.414 60.644 58.200 0.050 0.000 1.070 276 S CB -0.176 63.058 63.200 0.056 0.000 0.904 276 S HN 0.647 nan 8.310 nan 0.000 0.456 277 D N 0.879 121.311 120.400 0.052 0.000 2.355 277 D HA 0.328 4.970 4.640 0.004 0.000 0.206 277 D C 0.893 177.220 176.300 0.045 0.000 1.010 277 D CA 0.819 54.848 54.000 0.049 0.000 0.875 277 D CB -0.083 40.752 40.800 0.057 0.000 0.966 277 D HN 0.663 nan 8.370 nan 0.000 0.512 278 G N -1.034 107.793 108.800 0.044 0.000 2.523 278 G HA2 0.435 4.397 3.960 0.004 0.000 0.291 278 G HA3 0.435 4.397 3.960 0.004 0.000 0.291 278 G C -1.523 173.388 174.900 0.019 0.000 1.450 278 G CA -0.577 44.545 45.100 0.037 0.000 0.790 278 G HN 0.042 nan 8.290 nan 0.000 0.496 279 S N -1.064 114.646 115.700 0.017 0.000 2.681 279 S HA 0.841 5.314 4.470 0.004 0.000 0.299 279 S C -0.334 174.307 174.600 0.068 0.000 1.113 279 S CA -0.463 57.732 58.200 -0.009 0.000 1.013 279 S CB 1.253 64.379 63.200 -0.123 0.000 1.076 279 S HN 0.511 nan 8.310 nan 0.000 0.534 280 I N -0.162 120.452 120.570 0.072 0.000 3.074 280 I HA 0.400 4.573 4.170 0.004 0.000 0.310 280 I C -1.141 175.166 176.117 0.315 0.000 1.153 280 I CA -0.390 60.999 61.300 0.148 0.000 0.993 280 I CB 2.546 40.548 38.000 0.004 0.000 1.237 280 I HN 0.906 nan 8.210 nan 0.000 0.443 281 W N 3.624 124.985 121.300 0.103 0.000 1.262 281 W HA 0.227 4.890 4.660 0.004 0.000 0.190 281 W C 0.085 176.641 176.519 0.060 0.000 0.745 281 W CA -0.302 57.130 57.345 0.144 0.000 0.841 281 W CB 0.321 30.024 29.460 0.405 0.000 0.861 281 W HN 0.440 nan 8.180 nan 0.000 0.455 282 N N 3.249 121.829 118.700 -0.200 0.000 1.939 282 N HA -0.166 4.576 4.740 0.004 0.000 0.301 282 N C -1.556 173.568 175.510 -0.643 0.000 1.353 282 N CA 0.256 53.069 53.050 -0.394 0.000 0.851 282 N CB 0.914 39.304 38.487 -0.163 0.000 1.153 282 N HN -0.036 nan 8.380 nan 0.000 0.496 283 P HA -0.099 nan 4.420 nan 0.000 0.220 283 P C -0.047 177.037 177.300 -0.361 0.000 1.148 283 P CA 0.994 63.652 63.100 -0.737 0.000 0.803 283 P CB 0.187 31.467 31.700 -0.700 0.000 0.782 284 D N -0.814 119.414 120.400 -0.286 0.000 2.352 284 D HA 0.202 4.845 4.640 0.004 0.000 0.232 284 D C 1.076 177.300 176.300 -0.128 0.000 1.055 284 D CA 0.688 54.592 54.000 -0.161 0.000 0.891 284 D CB -0.597 40.130 40.800 -0.122 0.000 0.897 284 D HN 0.078 nan 8.370 nan 0.000 0.529 285 G N 0.420 109.113 108.800 -0.178 0.000 2.722 285 G HA2 -0.184 3.778 3.960 0.004 0.000 0.686 285 G HA3 -0.184 3.778 3.960 0.004 0.000 0.686 285 G C -0.625 174.231 174.900 -0.073 0.000 1.282 285 G CA -0.864 44.158 45.100 -0.131 0.000 0.817 285 G HN 0.118 nan 8.290 nan 0.000 0.605 286 I N 0.830 121.347 120.570 -0.089 0.000 2.498 286 I HA 0.474 4.646 4.170 0.004 0.000 0.301 286 I C 0.268 176.350 176.117 -0.059 0.000 0.984 286 I CA -0.656 60.608 61.300 -0.061 0.000 1.204 286 I CB 1.939 39.830 38.000 -0.181 0.000 1.362 286 I HN 0.609 nan 8.210 nan 0.000 0.471 287 D N 5.837 126.201 120.400 -0.060 0.000 2.317 287 D HA 0.330 4.973 4.640 0.004 0.000 0.234 287 D C -1.898 174.253 176.300 -0.248 0.000 1.112 287 D CA -1.819 52.089 54.000 -0.153 0.000 0.840 287 D CB 1.547 42.333 40.800 -0.024 0.000 1.078 287 D HN 0.172 nan 8.370 nan 0.000 0.486 288 P HA -0.242 nan 4.420 nan 0.000 0.216 288 P C 1.054 178.276 177.300 -0.130 0.000 1.154 288 P CA 1.346 64.326 63.100 -0.199 0.000 0.865 288 P CB 0.226 31.765 31.700 -0.269 0.000 0.789 289 K N 0.066 120.370 120.400 -0.159 0.000 1.973 289 K HA -0.179 4.143 4.320 0.004 0.000 0.210 289 K C 1.985 178.575 176.600 -0.018 0.000 1.045 289 K CA 1.571 57.811 56.287 -0.079 0.000 0.937 289 K CB -0.458 32.005 32.500 -0.062 0.000 0.721 289 K HN 0.034 nan 8.250 nan 0.000 0.438 290 E N 1.007 121.210 120.200 0.004 0.000 2.095 290 E HA -0.291 4.061 4.350 0.004 0.000 0.212 290 E C 2.117 178.732 176.600 0.024 0.000 1.044 290 E CA 1.813 58.281 56.400 0.115 0.000 0.857 290 E CB -0.324 29.532 29.700 0.259 0.000 0.764 290 E HN 0.349 nan 8.360 nan 0.000 0.462 291 L N 0.814 121.839 121.223 -0.330 0.000 2.012 291 L HA -0.254 4.088 4.340 0.004 0.000 0.210 291 L C 2.666 179.534 176.870 -0.004 0.000 1.073 291 L CA 1.837 56.316 54.840 -0.603 0.000 0.748 291 L CB -0.268 41.351 42.059 -0.732 0.000 0.891 291 L HN 0.147 nan 8.230 nan 0.000 0.431 292 E N 0.471 120.784 120.200 0.188 0.000 2.051 292 E HA -0.249 4.104 4.350 0.004 0.000 0.192 292 E C 1.752 178.451 176.600 0.165 0.000 0.991 292 E CA 1.940 58.494 56.400 0.256 0.000 0.799 292 E CB -0.214 29.520 29.700 0.056 0.000 0.748 292 E HN 0.476 nan 8.360 nan 0.000 0.449 293 D N -0.294 120.181 120.400 0.125 0.000 2.104 293 D HA -0.201 4.441 4.640 0.004 0.000 0.194 293 D C 1.887 178.282 176.300 0.158 0.000 0.994 293 D CA 1.322 55.389 54.000 0.113 0.000 0.830 293 D CB -0.577 40.295 40.800 0.119 0.000 0.959 293 D HN 0.284 nan 8.370 nan 0.000 0.452 294 F N 2.154 122.178 119.950 0.123 0.000 2.095 294 F HA -0.246 4.284 4.527 0.004 0.000 0.298 294 F C 2.367 178.295 175.800 0.213 0.000 1.104 294 F CA 1.720 59.865 58.000 0.242 0.000 1.232 294 F CB -0.038 39.196 39.000 0.390 0.000 0.987 294 F HN -0.212 nan 8.300 nan 0.000 0.475 295 K N 0.854 121.470 120.400 0.360 0.000 2.063 295 K HA -0.176 4.147 4.320 0.004 0.000 0.208 295 K C 1.937 178.584 176.600 0.078 0.000 1.048 295 K CA 2.022 58.466 56.287 0.262 0.000 0.928 295 K CB -0.810 31.945 32.500 0.426 0.000 0.713 295 K HN 0.488 nan 8.250 nan 0.000 0.442 296 L N 0.162 121.411 121.223 0.043 0.000 2.046 296 L HA -0.152 4.190 4.340 0.004 0.000 0.208 296 L C 2.657 179.463 176.870 -0.106 0.000 1.077 296 L CA 1.631 56.456 54.840 -0.025 0.000 0.747 296 L CB -0.286 41.762 42.059 -0.019 0.000 0.896 296 L HN 0.444 nan 8.230 nan 0.000 0.432 297 Q N -1.483 118.178 119.800 -0.231 0.000 2.319 297 Q HA -0.021 4.322 4.340 0.004 0.000 0.202 297 Q C 0.562 176.197 176.000 -0.610 0.000 0.896 297 Q CA 0.191 55.758 55.803 -0.392 0.000 0.942 297 Q CB 0.430 28.895 28.738 -0.454 0.000 1.083 297 Q HN 0.630 nan 8.270 nan 0.000 0.510 298 H N -2.784 116.131 119.070 -0.258 0.000 3.398 298 H HA 0.212 4.770 4.556 0.004 0.000 0.260 298 H C 0.756 175.997 175.328 -0.145 0.000 1.189 298 H CA 0.199 56.062 56.048 -0.308 0.000 1.145 298 H CB 1.397 30.720 29.762 -0.733 0.000 1.599 298 H HN 0.321 nan 8.280 nan 0.000 0.615 299 G N 1.802 110.605 108.800 0.005 0.000 2.361 299 G HA2 -0.304 3.658 3.960 0.004 0.000 0.294 299 G HA3 -0.304 3.658 3.960 0.004 0.000 0.294 299 G C 0.221 175.173 174.900 0.087 0.000 1.004 299 G CA 1.432 46.559 45.100 0.045 0.000 0.870 299 G HN 0.567 nan 8.290 nan 0.000 0.510 300 T N -2.227 112.401 114.554 0.123 0.000 2.927 300 T HA 0.398 4.750 4.350 0.004 0.000 0.350 300 T C 1.050 175.954 174.700 0.339 0.000 1.746 300 T CA 0.088 62.299 62.100 0.185 0.000 1.081 300 T CB 0.469 69.426 68.868 0.149 0.000 1.551 300 T HN 1.005 nan 8.240 nan 0.000 0.489 301 I N 1.122 121.897 120.570 0.342 0.000 3.462 301 I HA 0.493 4.665 4.170 0.004 0.000 0.290 301 I C 0.571 176.906 176.117 0.364 0.000 1.236 301 I CA -0.138 61.381 61.300 0.364 0.000 1.418 301 I CB 0.047 38.014 38.000 -0.055 0.000 1.102 301 I HN 0.400 nan 8.210 nan 0.000 0.441 302 L N 4.243 125.642 121.223 0.292 0.000 2.660 302 L HA 0.124 4.466 4.340 0.004 0.000 0.272 302 L C 1.124 178.151 176.870 0.261 0.000 1.194 302 L CA 1.287 56.248 54.840 0.202 0.000 0.945 302 L CB -0.169 41.973 42.059 0.138 0.000 1.212 302 L HN 0.691 nan 8.230 nan 0.000 0.490 303 G N 3.343 112.212 108.800 0.114 0.000 2.140 303 G HA2 -0.293 3.669 3.960 0.004 0.000 0.211 303 G HA3 -0.293 3.669 3.960 0.004 0.000 0.211 303 G C -0.083 174.706 174.900 -0.185 0.000 1.013 303 G CA -0.656 44.482 45.100 0.064 0.000 0.705 303 G HN 0.493 nan 8.290 nan 0.000 0.508 304 F N 2.773 122.316 119.950 -0.678 0.000 2.590 304 F HA 0.369 4.898 4.527 0.004 0.000 0.389 304 F C 0.181 175.648 175.800 -0.555 0.000 1.049 304 F CA -1.549 55.748 58.000 -1.171 0.000 1.199 304 F CB 0.761 39.297 39.000 -0.774 0.000 1.058 304 F HN 0.027 nan 8.300 nan 0.000 0.556 305 P HA -0.246 nan 4.420 nan 0.000 0.219 305 P C -0.150 176.710 177.300 -0.734 0.000 1.144 305 P CA 1.781 64.478 63.100 -0.672 0.000 0.806 305 P CB 0.033 31.429 31.700 -0.507 0.000 0.771 306 K N -0.780 118.869 120.400 -1.252 0.000 2.726 306 K HA 0.573 4.896 4.320 0.004 0.000 0.209 306 K C -0.023 176.444 176.600 -0.221 0.000 1.082 306 K CA -0.267 55.642 56.287 -0.630 0.000 1.081 306 K CB 1.131 33.306 32.500 -0.541 0.000 0.830 306 K HN 0.014 nan 8.250 nan 0.000 0.470 307 A N 1.212 123.957 122.820 -0.125 0.000 2.565 307 A HA 0.320 4.642 4.320 0.004 0.000 0.298 307 A C -1.480 176.133 177.584 0.048 0.000 1.062 307 A CA -1.054 50.999 52.037 0.028 0.000 0.723 307 A CB 0.813 19.896 19.000 0.138 0.000 1.282 307 A HN 0.203 nan 8.150 nan 0.000 0.400 308 K N 2.071 122.532 120.400 0.102 0.000 2.368 308 K HA 0.329 4.651 4.320 0.004 0.000 0.282 308 K C 0.035 176.726 176.600 0.152 0.000 1.035 308 K CA -0.344 56.009 56.287 0.111 0.000 0.973 308 K CB 0.466 33.048 32.500 0.137 0.000 0.957 308 K HN 0.488 nan 8.250 nan 0.000 0.474 309 I N 4.416 125.047 120.570 0.102 0.000 2.849 309 I HA -0.138 4.034 4.170 0.004 0.000 0.288 309 I C 0.217 176.430 176.117 0.160 0.000 1.156 309 I CA 0.169 61.540 61.300 0.118 0.000 1.394 309 I CB -1.713 36.333 38.000 0.077 0.000 1.462 309 I HN 0.481 nan 8.210 nan 0.000 0.587 310 Y N 6.677 127.009 120.300 0.053 0.000 2.397 310 Y HA 0.239 4.791 4.550 0.004 0.000 0.335 310 Y C 0.487 176.370 175.900 -0.028 0.000 1.213 310 Y CA -0.484 57.615 58.100 -0.001 0.000 1.391 310 Y CB 0.627 39.106 38.460 0.032 0.000 1.293 310 Y HN 0.583 nan 8.280 nan 0.000 0.557 311 E N 3.656 124.132 120.200 0.461 0.000 2.279 311 E HA 0.596 4.948 4.350 0.004 0.000 0.252 311 E C -0.626 176.153 176.600 0.298 0.000 0.894 311 E CA -0.039 56.515 56.400 0.257 0.000 0.785 311 E CB 0.679 30.432 29.700 0.089 0.000 1.237 311 E HN 0.867 nan 8.360 nan 0.000 0.418 312 G N 1.676 110.608 108.800 0.220 0.000 2.565 312 G HA2 0.289 4.252 3.960 0.004 0.000 0.142 312 G HA3 0.289 4.252 3.960 0.004 0.000 0.142 312 G C -1.226 173.678 174.900 0.007 0.000 1.181 312 G CA -0.079 45.120 45.100 0.165 0.000 1.066 312 G HN 0.544 nan 8.290 nan 0.000 0.530 313 S N 0.218 115.897 115.700 -0.035 0.000 2.530 313 S HA 0.448 4.920 4.470 0.004 0.000 0.322 313 S C 1.201 175.701 174.600 -0.167 0.000 1.085 313 S CA -0.633 57.528 58.200 -0.066 0.000 1.096 313 S CB 0.890 64.084 63.200 -0.009 0.000 0.988 313 S HN 0.607 nan 8.310 nan 0.000 0.466 314 I N 5.242 125.693 120.570 -0.198 0.000 2.335 314 I HA -0.121 4.052 4.170 0.004 0.000 0.251 314 I C 1.619 177.674 176.117 -0.102 0.000 1.129 314 I CA 1.437 62.598 61.300 -0.233 0.000 1.402 314 I CB -0.450 37.456 38.000 -0.158 0.000 1.069 314 I HN 0.767 nan 8.210 nan 0.000 0.424 315 L N -0.262 120.935 121.223 -0.044 0.000 2.201 315 L HA -0.164 4.178 4.340 0.004 0.000 0.212 315 L C 1.882 178.767 176.870 0.025 0.000 1.105 315 L CA 1.018 55.862 54.840 0.007 0.000 0.775 315 L CB -0.593 41.486 42.059 0.033 0.000 0.913 315 L HN 0.154 nan 8.230 nan 0.000 0.440 316 E N -0.397 119.811 120.200 0.013 0.000 2.502 316 E HA 0.020 4.373 4.350 0.004 0.000 0.194 316 E C 0.340 176.974 176.600 0.056 0.000 1.062 316 E CA -0.248 56.177 56.400 0.043 0.000 0.867 316 E CB 0.364 30.090 29.700 0.042 0.000 0.888 316 E HN 0.108 nan 8.360 nan 0.000 0.510 317 V N 1.841 121.776 119.914 0.035 0.000 2.788 317 V HA -0.118 4.004 4.120 0.004 0.000 0.307 317 V C 0.296 176.470 176.094 0.134 0.000 1.069 317 V CA 0.285 62.644 62.300 0.098 0.000 1.173 317 V CB 0.783 32.655 31.823 0.082 0.000 0.925 317 V HN 0.170 nan 8.190 nan 0.000 0.492 318 D N 4.117 124.627 120.400 0.182 0.000 2.344 318 D HA 0.450 5.093 4.640 0.004 0.000 0.253 318 D C -0.408 175.998 176.300 0.178 0.000 1.255 318 D CA 0.003 54.102 54.000 0.165 0.000 0.894 318 D CB 0.060 40.963 40.800 0.171 0.000 1.067 318 D HN 0.873 nan 8.370 nan 0.000 0.492 319 C N 2.261 121.643 119.300 0.136 0.000 3.283 319 C HA 0.316 4.778 4.460 0.004 0.000 0.359 319 C C 1.006 176.069 174.990 0.122 0.000 1.160 319 C CA -0.977 58.120 59.018 0.133 0.000 1.232 319 C CB 1.232 29.054 27.740 0.137 0.000 1.571 319 C HN 0.519 nan 8.230 nan 0.000 0.522 320 D N 1.152 121.631 120.400 0.131 0.000 2.123 320 D HA -0.083 4.560 4.640 0.004 0.000 0.196 320 D C 0.478 176.844 176.300 0.110 0.000 0.992 320 D CA 1.902 55.971 54.000 0.114 0.000 0.833 320 D CB 0.169 41.044 40.800 0.124 0.000 0.954 320 D HN 0.708 nan 8.370 nan 0.000 0.455 321 I N 0.368 121.038 120.570 0.167 0.000 2.545 321 I HA 0.265 4.438 4.170 0.004 0.000 0.292 321 I C -0.792 175.426 176.117 0.167 0.000 1.040 321 I CA -0.974 60.411 61.300 0.142 0.000 1.068 321 I CB 2.536 40.634 38.000 0.163 0.000 1.251 321 I HN -0.229 nan 8.210 nan 0.000 0.424 322 L N 7.160 128.432 121.223 0.082 0.000 2.322 322 L HA 0.628 4.970 4.340 0.004 0.000 0.281 322 L C -0.942 175.961 176.870 0.055 0.000 1.014 322 L CA -0.152 54.735 54.840 0.077 0.000 0.815 322 L CB 1.311 43.381 42.059 0.018 0.000 1.247 322 L HN 0.474 nan 8.230 nan 0.000 0.421 323 I N 6.918 127.545 120.570 0.094 0.000 2.464 323 I HA 0.325 4.497 4.170 0.004 0.000 0.277 323 I C -2.259 173.895 176.117 0.062 0.000 1.040 323 I CA -1.695 59.644 61.300 0.065 0.000 1.153 323 I CB 1.418 39.470 38.000 0.087 0.000 1.274 323 I HN 0.445 nan 8.210 nan 0.000 0.469 324 P HA 0.104 nan 4.420 nan 0.000 0.271 324 P C -0.178 177.149 177.300 0.045 0.000 1.233 324 P CA 0.050 63.175 63.100 0.040 0.000 0.764 324 P CB 0.972 32.691 31.700 0.031 0.000 0.825 325 A N 2.758 125.611 122.820 0.055 0.000 2.795 325 A HA 0.694 5.016 4.320 0.004 0.000 0.282 325 A C 0.133 177.747 177.584 0.050 0.000 0.964 325 A CA 0.070 52.139 52.037 0.054 0.000 1.045 325 A CB -0.076 18.966 19.000 0.070 0.000 1.174 325 A HN 0.512 nan 8.150 nan 0.000 0.493 326 A N -0.347 122.499 122.820 0.043 0.000 3.742 326 A HA 0.820 5.143 4.320 0.004 0.000 0.282 326 A C 0.374 177.971 177.584 0.023 0.000 1.117 326 A CA 0.218 52.276 52.037 0.036 0.000 0.624 326 A CB -0.597 18.427 19.000 0.040 0.000 1.548 326 A HN 1.292 nan 8.150 nan 0.000 0.723 327 S N 0.584 116.289 115.700 0.009 0.000 2.537 327 S HA 0.236 4.709 4.470 0.004 0.000 0.280 327 S C 0.071 174.640 174.600 -0.051 0.000 1.335 327 S CA 0.640 58.826 58.200 -0.024 0.000 1.025 327 S CB -0.376 62.806 63.200 -0.031 0.000 0.836 327 S HN 0.673 nan 8.310 nan 0.000 0.523 328 E N 0.583 120.698 120.200 -0.142 0.000 2.405 328 E HA 0.367 4.720 4.350 0.004 0.000 0.253 328 E C -0.326 176.181 176.600 -0.154 0.000 1.257 328 E CA -0.974 55.310 56.400 -0.194 0.000 0.960 328 E CB 0.013 29.373 29.700 -0.567 0.000 1.077 328 E HN 0.568 nan 8.360 nan 0.000 0.512 329 K N 0.088 120.439 120.400 -0.082 0.000 3.490 329 K HA -0.295 4.027 4.320 0.004 0.000 0.273 329 K C 0.292 176.900 176.600 0.014 0.000 0.916 329 K CA 0.283 56.568 56.287 -0.004 0.000 0.718 329 K CB -0.914 31.561 32.500 -0.041 0.000 1.477 329 K HN 0.385 nan 8.250 nan 0.000 0.452 330 Q N 0.076 119.900 119.800 0.041 0.000 2.226 330 Q HA 0.198 4.541 4.340 0.004 0.000 0.199 330 Q C 0.413 176.463 176.000 0.082 0.000 0.945 330 Q CA 0.835 56.665 55.803 0.046 0.000 0.861 330 Q CB 0.556 29.318 28.738 0.039 0.000 0.953 330 Q HN 0.496 nan 8.270 nan 0.000 0.490 331 L N 2.397 123.701 121.223 0.135 0.000 2.375 331 L HA 0.241 4.584 4.340 0.004 0.000 0.276 331 L C 0.231 177.200 176.870 0.166 0.000 1.162 331 L CA -0.467 54.504 54.840 0.219 0.000 0.991 331 L CB -0.128 42.172 42.059 0.403 0.000 1.315 331 L HN 0.186 nan 8.230 nan 0.000 0.431 332 T N -2.198 112.405 114.554 0.082 0.000 2.884 332 T HA 0.171 4.524 4.350 0.004 0.000 0.277 332 T C 1.112 175.791 174.700 -0.036 0.000 0.976 332 T CA -0.782 61.334 62.100 0.027 0.000 0.956 332 T CB 1.570 70.450 68.868 0.020 0.000 1.113 332 T HN 0.476 nan 8.240 nan 0.000 0.554 333 K N 0.045 120.410 120.400 -0.058 0.000 2.211 333 K HA -0.094 4.228 4.320 0.004 0.000 0.204 333 K C 1.646 178.208 176.600 -0.064 0.000 1.047 333 K CA 1.439 57.671 56.287 -0.092 0.000 0.935 333 K CB -0.502 31.958 32.500 -0.066 0.000 0.728 333 K HN 0.546 nan 8.250 nan 0.000 0.452 334 S N 1.231 116.912 115.700 -0.031 0.000 2.650 334 S HA 0.004 4.476 4.470 0.004 0.000 0.219 334 S C 0.593 175.193 174.600 -0.000 0.000 0.960 334 S CA 0.504 58.696 58.200 -0.014 0.000 0.925 334 S CB -0.061 63.136 63.200 -0.005 0.000 0.775 334 S HN 0.588 nan 8.310 nan 0.000 0.525 335 N N -0.114 118.589 118.700 0.006 0.000 1.941 335 N HA 0.202 4.944 4.740 0.004 0.000 0.229 335 N C 1.225 176.780 175.510 0.075 0.000 1.397 335 N CA 0.553 53.627 53.050 0.041 0.000 0.824 335 N CB -0.499 38.022 38.487 0.056 0.000 1.083 335 N HN 0.162 nan 8.380 nan 0.000 0.488 336 A N 2.200 125.031 122.820 0.017 0.000 1.873 336 A HA 0.001 4.323 4.320 0.004 0.000 0.218 336 A C -0.472 177.151 177.584 0.064 0.000 1.193 336 A CA 1.803 53.820 52.037 -0.033 0.000 0.629 336 A CB -1.724 16.884 19.000 -0.653 0.000 0.826 336 A HN 0.273 nan 8.150 nan 0.000 0.447 337 P HA -0.127 nan 4.420 nan 0.000 0.234 337 P C 0.486 177.825 177.300 0.064 0.000 1.162 337 P CA 1.374 64.485 63.100 0.019 0.000 0.759 337 P CB -0.125 31.569 31.700 -0.011 0.000 0.813 338 R N -2.580 117.976 120.500 0.093 0.000 2.534 338 R HA 0.161 4.503 4.340 0.004 0.000 0.438 338 R C 0.944 177.308 176.300 0.108 0.000 0.913 338 R CA -0.023 56.130 56.100 0.087 0.000 1.130 338 R CB -0.805 29.530 30.300 0.058 0.000 1.611 338 R HN 0.009 nan 8.270 nan 0.000 0.571 339 V N 0.474 120.484 119.914 0.161 0.000 2.913 339 V HA -0.131 3.991 4.120 0.004 0.000 0.260 339 V C 1.088 177.239 176.094 0.094 0.000 1.098 339 V CA 1.364 63.747 62.300 0.137 0.000 1.121 339 V CB -0.837 31.092 31.823 0.177 0.000 0.714 339 V HN 0.682 nan 8.190 nan 0.000 0.487 340 K N -0.157 120.302 120.400 0.098 0.000 3.003 340 K HA -0.210 4.112 4.320 0.004 0.000 0.257 340 K C -0.069 176.572 176.600 0.069 0.000 0.958 340 K CA 0.971 57.306 56.287 0.081 0.000 0.707 340 K CB -2.537 30.011 32.500 0.080 0.000 1.279 340 K HN 1.281 nan 8.250 nan 0.000 0.479 341 A N 0.518 123.366 122.820 0.046 0.000 2.371 341 A HA 0.468 4.790 4.320 0.004 0.000 0.311 341 A C 0.605 178.192 177.584 0.006 0.000 1.068 341 A CA -0.977 51.081 52.037 0.034 0.000 0.744 341 A CB 1.480 20.493 19.000 0.021 0.000 1.239 341 A HN 0.152 nan 8.150 nan 0.000 0.435 342 K N 0.834 121.247 120.400 0.022 0.000 2.155 342 K HA 0.115 4.438 4.320 0.004 0.000 0.203 342 K C 0.061 176.647 176.600 -0.023 0.000 1.052 342 K CA 1.367 57.661 56.287 0.013 0.000 0.948 342 K CB -0.122 32.397 32.500 0.032 0.000 0.728 342 K HN 0.733 nan 8.250 nan 0.000 0.448 343 I N 1.213 121.766 120.570 -0.028 0.000 2.465 343 I HA 0.278 4.450 4.170 0.004 0.000 0.291 343 I C -0.485 175.575 176.117 -0.094 0.000 1.014 343 I CA -0.626 60.636 61.300 -0.062 0.000 1.093 343 I CB 1.981 39.967 38.000 -0.023 0.000 1.267 343 I HN -0.181 nan 8.210 nan 0.000 0.431 344 I N 5.708 126.178 120.570 -0.167 0.000 2.354 344 I HA 0.387 4.559 4.170 0.004 0.000 0.286 344 I C 0.258 176.292 176.117 -0.137 0.000 1.007 344 I CA -0.388 60.801 61.300 -0.186 0.000 1.167 344 I CB 1.561 39.351 38.000 -0.350 0.000 1.320 344 I HN 0.615 nan 8.210 nan 0.000 0.458 345 A N 6.174 128.946 122.820 -0.079 0.000 2.506 345 A HA 0.288 4.610 4.320 0.004 0.000 0.320 345 A C 0.286 177.839 177.584 -0.052 0.000 1.424 345 A CA -0.412 51.586 52.037 -0.066 0.000 1.044 345 A CB -0.280 18.697 19.000 -0.039 0.000 1.140 345 A HN 0.718 nan 8.150 nan 0.000 0.538 346 E N 2.415 122.578 120.200 -0.061 0.000 1.774 346 E HA 0.121 4.474 4.350 0.004 0.000 0.265 346 E C 1.366 177.952 176.600 -0.022 0.000 1.207 346 E CA 0.125 56.506 56.400 -0.031 0.000 1.054 346 E CB 0.368 30.051 29.700 -0.028 0.000 1.074 346 E HN 0.827 nan 8.360 nan 0.000 0.433 347 G N 2.251 111.045 108.800 -0.011 0.000 2.430 347 G HA2 -0.021 3.941 3.960 0.004 0.000 0.216 347 G HA3 -0.021 3.941 3.960 0.004 0.000 0.216 347 G C 0.716 175.623 174.900 0.011 0.000 1.146 347 G CA 0.371 45.465 45.100 -0.009 0.000 0.793 347 G HN 0.493 nan 8.290 nan 0.000 0.537 348 A N 0.028 122.865 122.820 0.029 0.000 2.271 348 A HA 0.536 4.858 4.320 0.004 0.000 0.288 348 A C 0.107 177.737 177.584 0.076 0.000 1.094 348 A CA -0.632 51.434 52.037 0.048 0.000 0.828 348 A CB 0.391 19.420 19.000 0.048 0.000 1.091 348 A HN 0.208 nan 8.150 nan 0.000 0.493 349 N N 0.177 118.945 118.700 0.114 0.000 2.488 349 N HA 0.313 5.056 4.740 0.004 0.000 0.274 349 N C 0.850 176.527 175.510 0.278 0.000 1.111 349 N CA 1.236 54.402 53.050 0.195 0.000 0.974 349 N CB 1.039 39.670 38.487 0.240 0.000 1.089 349 N HN 1.151 nan 8.380 nan 0.000 0.465 350 G N 3.393 112.395 108.800 0.337 0.000 2.412 350 G HA2 -0.193 3.770 3.960 0.004 0.000 0.297 350 G HA3 -0.193 3.770 3.960 0.004 0.000 0.297 350 G C -1.750 173.314 174.900 0.275 0.000 0.965 350 G CA -0.359 45.007 45.100 0.444 0.000 1.134 350 G HN 0.518 nan 8.290 nan 0.000 0.511 351 P HA 0.042 nan 4.420 nan 0.000 0.221 351 P C 1.347 178.739 177.300 0.154 0.000 1.155 351 P CA 1.757 64.925 63.100 0.113 0.000 0.812 351 P CB 0.355 32.102 31.700 0.077 0.000 0.801 352 T N -2.639 112.031 114.554 0.194 0.000 2.795 352 T HA 0.407 4.760 4.350 0.004 0.000 0.282 352 T C 0.111 175.002 174.700 0.319 0.000 0.980 352 T CA -0.504 61.754 62.100 0.263 0.000 1.012 352 T CB 0.421 69.497 68.868 0.347 0.000 0.936 352 T HN -0.259 nan 8.240 nan 0.000 0.457 353 T N 6.158 120.869 114.554 0.262 0.000 2.898 353 T HA 0.239 4.591 4.350 0.004 0.000 0.301 353 T C -1.384 173.465 174.700 0.248 0.000 1.049 353 T CA -1.013 61.230 62.100 0.239 0.000 1.095 353 T CB 0.921 69.852 68.868 0.105 0.000 0.976 353 T HN 0.440 nan 8.240 nan 0.000 0.539 354 P HA -0.164 nan 4.420 nan 0.000 0.214 354 P C 1.873 179.217 177.300 0.073 0.000 1.163 354 P CA 1.052 64.278 63.100 0.211 0.000 0.889 354 P CB 0.156 31.870 31.700 0.024 0.000 0.790 355 Q N -0.744 119.061 119.800 0.008 0.000 2.045 355 Q HA -0.179 4.164 4.340 0.004 0.000 0.206 355 Q C 2.281 178.200 176.000 -0.135 0.000 0.991 355 Q CA 2.195 57.967 55.803 -0.052 0.000 0.851 355 Q CB -1.527 27.179 28.738 -0.054 0.000 0.911 355 Q HN 0.184 nan 8.270 nan 0.000 0.418 356 A N 1.460 124.178 122.820 -0.169 0.000 1.940 356 A HA -0.220 4.103 4.320 0.004 0.000 0.219 356 A C 1.873 179.070 177.584 -0.644 0.000 1.176 356 A CA 1.790 53.540 52.037 -0.479 0.000 0.631 356 A CB -0.507 18.323 19.000 -0.283 0.000 0.814 356 A HN 0.314 nan 8.150 nan 0.000 0.446 357 D N -0.489 119.846 120.400 -0.108 0.000 2.092 357 D HA -0.181 4.461 4.640 0.004 0.000 0.193 357 D C 1.947 178.245 176.300 -0.003 0.000 0.994 357 D CA 1.620 55.676 54.000 0.094 0.000 0.828 357 D CB -0.213 40.669 40.800 0.137 0.000 0.963 357 D HN 0.576 nan 8.370 nan 0.000 0.450 358 K N 0.830 121.202 120.400 -0.048 0.000 2.020 358 K HA -0.192 4.130 4.320 0.004 0.000 0.212 358 K C 2.380 178.937 176.600 -0.072 0.000 1.050 358 K CA 1.102 57.364 56.287 -0.042 0.000 0.929 358 K CB -0.256 32.216 32.500 -0.047 0.000 0.714 358 K HN 0.085 nan 8.250 nan 0.000 0.443 359 I N 0.397 120.854 120.570 -0.188 0.000 2.099 359 I HA -0.313 3.859 4.170 0.004 0.000 0.239 359 I C 2.201 178.262 176.117 -0.094 0.000 1.066 359 I CA 1.709 62.888 61.300 -0.200 0.000 1.324 359 I CB -0.419 37.365 38.000 -0.360 0.000 1.037 359 I HN 0.170 nan 8.210 nan 0.000 0.401 360 F N 0.453 120.412 119.950 0.016 0.000 2.115 360 F HA -0.306 4.224 4.527 0.004 0.000 0.300 360 F C 2.439 178.246 175.800 0.012 0.000 1.092 360 F CA 0.982 58.990 58.000 0.013 0.000 1.245 360 F CB -0.516 38.488 39.000 0.007 0.000 0.995 360 F HN 0.045 nan 8.300 nan 0.000 0.481 361 L N -0.044 121.281 121.223 0.171 0.000 1.994 361 L HA -0.232 4.111 4.340 0.004 0.000 0.208 361 L C 2.428 179.345 176.870 0.078 0.000 1.071 361 L CA 1.581 56.484 54.840 0.104 0.000 0.745 361 L CB -0.678 41.419 42.059 0.065 0.000 0.892 361 L HN 0.194 nan 8.230 nan 0.000 0.431 362 E N -0.130 120.101 120.200 0.052 0.000 2.023 362 E HA -0.222 4.130 4.350 0.004 0.000 0.196 362 E C 2.184 178.817 176.600 0.054 0.000 1.003 362 E CA 1.027 57.449 56.400 0.037 0.000 0.809 362 E CB -0.147 29.560 29.700 0.011 0.000 0.755 362 E HN 0.343 nan 8.360 nan 0.000 0.449 363 R N 0.830 121.374 120.500 0.073 0.000 2.355 363 R HA -0.090 4.252 4.340 0.004 0.000 0.219 363 R C 0.371 176.727 176.300 0.094 0.000 1.107 363 R CA 0.444 56.599 56.100 0.091 0.000 1.021 363 R CB -0.687 29.696 30.300 0.137 0.000 0.852 363 R HN 0.349 nan 8.270 nan 0.000 0.475 364 N N 0.460 119.217 118.700 0.096 0.000 2.725 364 N HA -0.170 4.572 4.740 0.004 0.000 0.256 364 N C -1.182 174.381 175.510 0.089 0.000 1.087 364 N CA 0.272 53.373 53.050 0.084 0.000 0.690 364 N CB -0.785 37.739 38.487 0.062 0.000 0.891 364 N HN 0.173 nan 8.380 nan 0.000 0.553 365 I N 1.362 121.999 120.570 0.112 0.000 2.530 365 I HA 0.362 4.534 4.170 0.004 0.000 0.297 365 I C 0.521 176.651 176.117 0.022 0.000 1.011 365 I CA -0.647 60.689 61.300 0.060 0.000 1.107 365 I CB 1.967 39.996 38.000 0.047 0.000 1.285 365 I HN 0.139 nan 8.210 nan 0.000 0.436 366 M N 6.183 125.762 119.600 -0.036 0.000 2.088 366 M HA 0.417 4.900 4.480 0.004 0.000 0.346 366 M C -1.485 174.716 176.300 -0.165 0.000 1.111 366 M CA -0.581 54.672 55.300 -0.078 0.000 1.017 366 M CB 0.949 33.510 32.600 -0.064 0.000 1.568 366 M HN 0.322 nan 8.290 nan 0.000 0.445 367 V N 7.280 127.090 119.914 -0.174 0.000 2.328 367 V HA 0.344 4.466 4.120 0.004 0.000 0.278 367 V C 0.087 176.049 176.094 -0.220 0.000 1.021 367 V CA -0.592 61.583 62.300 -0.208 0.000 0.838 367 V CB 0.981 32.708 31.823 -0.160 0.000 0.999 367 V HN 0.764 nan 8.190 nan 0.000 0.447 368 I N 7.707 128.127 120.570 -0.251 0.000 2.436 368 I HA 0.203 4.375 4.170 0.004 0.000 0.289 368 I C -2.073 173.961 176.117 -0.138 0.000 1.083 368 I CA -1.625 59.501 61.300 -0.290 0.000 1.372 368 I CB 1.004 38.823 38.000 -0.303 0.000 1.408 368 I HN 0.386 nan 8.210 nan 0.000 0.516 369 P HA -0.093 nan 4.420 nan 0.000 0.263 369 P C 0.316 177.621 177.300 0.008 0.000 1.175 369 P CA 0.049 63.127 63.100 -0.037 0.000 0.761 369 P CB 0.416 32.113 31.700 -0.005 0.000 0.794 370 D N 4.042 124.443 120.400 0.001 0.000 2.218 370 D HA -0.156 4.486 4.640 0.004 0.000 0.204 370 D C 1.540 177.851 176.300 0.018 0.000 0.976 370 D CA 0.814 54.819 54.000 0.009 0.000 0.853 370 D CB -0.561 40.269 40.800 0.049 0.000 0.939 370 D HN 0.259 nan 8.370 nan 0.000 0.481 371 L N -0.583 120.669 121.223 0.049 0.000 2.551 371 L HA -0.167 4.175 4.340 0.004 0.000 0.230 371 L C 1.249 178.163 176.870 0.074 0.000 1.163 371 L CA 1.410 56.275 54.840 0.042 0.000 0.826 371 L CB -0.326 41.746 42.059 0.021 0.000 0.943 371 L HN 0.177 nan 8.230 nan 0.000 0.452 372 Y N -2.382 117.893 120.300 -0.041 0.000 2.728 372 Y HA 0.076 4.628 4.550 0.004 0.000 0.267 372 Y C 1.890 177.778 175.900 -0.020 0.000 1.169 372 Y CA -0.086 57.995 58.100 -0.032 0.000 1.168 372 Y CB -0.237 38.209 38.460 -0.023 0.000 1.370 372 Y HN -0.166 nan 8.280 nan 0.000 0.482 373 L N 1.989 122.971 121.223 -0.401 0.000 2.046 373 L HA -0.192 4.151 4.340 0.004 0.000 0.208 373 L C 0.439 177.133 176.870 -0.294 0.000 1.077 373 L CA 2.778 57.358 54.840 -0.435 0.000 0.747 373 L CB -0.769 41.183 42.059 -0.179 0.000 0.896 373 L HN 0.659 nan 8.230 nan 0.000 0.432 374 N N -0.873 117.724 118.700 -0.172 0.000 2.295 374 N HA 0.091 4.834 4.740 0.004 0.000 0.221 374 N C 1.049 176.492 175.510 -0.112 0.000 1.129 374 N CA 0.593 53.574 53.050 -0.114 0.000 0.836 374 N CB 0.203 38.660 38.487 -0.050 0.000 1.040 374 N HN 0.119 nan 8.380 nan 0.000 0.494 375 A N 0.061 122.784 122.820 -0.161 0.000 2.209 375 A HA 0.187 4.510 4.320 0.004 0.000 0.212 375 A C 2.122 179.629 177.584 -0.129 0.000 1.158 375 A CA 0.750 52.711 52.037 -0.127 0.000 0.742 375 A CB -0.896 18.027 19.000 -0.128 0.000 0.790 375 A HN 0.444 nan 8.150 nan 0.000 0.472 376 G N -0.457 108.261 108.800 -0.137 0.000 2.471 376 G HA2 0.086 4.048 3.960 0.004 0.000 0.219 376 G HA3 0.086 4.048 3.960 0.004 0.000 0.219 376 G C 1.310 176.142 174.900 -0.112 0.000 1.125 376 G CA 1.067 46.098 45.100 -0.115 0.000 0.775 376 G HN 0.584 nan 8.290 nan 0.000 0.548 377 G N 0.813 109.556 108.800 -0.094 0.000 2.395 377 G HA2 -0.077 3.886 3.960 0.004 0.000 0.214 377 G HA3 -0.077 3.886 3.960 0.004 0.000 0.214 377 G C 1.875 176.730 174.900 -0.074 0.000 1.177 377 G CA 1.552 46.605 45.100 -0.078 0.000 0.794 377 G HN 0.549 nan 8.290 nan 0.000 0.532 378 V N -0.690 119.189 119.914 -0.058 0.000 2.626 378 V HA -0.086 4.036 4.120 0.004 0.000 0.252 378 V C 2.667 178.715 176.094 -0.077 0.000 1.067 378 V CA 2.279 64.569 62.300 -0.017 0.000 1.081 378 V CB -1.330 30.500 31.823 0.011 0.000 0.686 378 V HN 0.248 nan 8.190 nan 0.000 0.468 379 T N 1.282 115.715 114.554 -0.201 0.000 2.668 379 T HA -0.119 4.233 4.350 0.004 0.000 0.262 379 T C 2.019 176.231 174.700 -0.813 0.000 1.045 379 T CA 1.985 63.831 62.100 -0.424 0.000 1.152 379 T CB -0.433 68.216 68.868 -0.365 0.000 0.864 379 T HN 0.371 nan 8.240 nan 0.000 0.419 380 V N 1.384 120.952 119.914 -0.578 0.000 2.490 380 V HA -0.141 3.981 4.120 0.004 0.000 0.250 380 V C 2.689 178.669 176.094 -0.190 0.000 1.061 380 V CA 1.581 63.614 62.300 -0.444 0.000 1.064 380 V CB -0.791 30.942 31.823 -0.150 0.000 0.670 380 V HN 0.419 nan 8.190 nan 0.000 0.461 381 S N -1.420 114.221 115.700 -0.098 0.000 2.423 381 S HA -0.165 4.307 4.470 0.004 0.000 0.231 381 S C 1.856 176.553 174.600 0.163 0.000 1.014 381 S CA 1.198 59.416 58.200 0.030 0.000 0.965 381 S CB -0.316 62.913 63.200 0.049 0.000 0.785 381 S HN 0.738 nan 8.310 nan 0.000 0.495 382 Y N 1.145 121.446 120.300 0.003 0.000 2.263 382 Y HA 0.004 4.556 4.550 0.004 0.000 0.292 382 Y C 1.395 177.452 175.900 0.262 0.000 1.130 382 Y CA 1.079 59.270 58.100 0.153 0.000 1.179 382 Y CB -0.513 37.899 38.460 -0.080 0.000 0.998 382 Y HN 0.248 nan 8.280 nan 0.000 0.532 383 F N 0.568 120.499 119.950 -0.031 0.000 2.604 383 F HA -0.060 4.469 4.527 0.004 0.000 0.298 383 F C 2.469 178.223 175.800 -0.076 0.000 1.131 383 F CA 0.939 58.864 58.000 -0.125 0.000 1.457 383 F CB -1.125 37.853 39.000 -0.036 0.000 1.095 383 F HN 0.269 nan 8.300 nan 0.000 0.574 384 Q N 0.177 120.057 119.800 0.134 0.000 2.165 384 Q HA -0.047 4.295 4.340 0.004 0.000 0.197 384 Q C 2.417 178.439 176.000 0.038 0.000 0.952 384 Q CA 0.582 56.427 55.803 0.069 0.000 0.848 384 Q CB 0.055 28.819 28.738 0.042 0.000 0.931 384 Q HN 0.391 nan 8.270 nan 0.000 0.470 385 I N 0.599 121.209 120.570 0.068 0.000 2.179 385 I HA -0.266 3.906 4.170 0.004 0.000 0.242 385 I C 1.790 177.910 176.117 0.004 0.000 1.088 385 I CA 0.817 62.151 61.300 0.056 0.000 1.357 385 I CB -0.024 38.074 38.000 0.162 0.000 1.051 385 I HN 0.316 nan 8.210 nan 0.000 0.409 386 L N 1.355 122.549 121.223 -0.048 0.000 2.013 386 L HA -0.298 4.045 4.340 0.004 0.000 0.212 386 L C 2.523 179.346 176.870 -0.079 0.000 1.073 386 L CA 1.987 56.758 54.840 -0.116 0.000 0.753 386 L CB -1.184 40.722 42.059 -0.256 0.000 0.890 386 L HN 0.249 nan 8.230 nan 0.000 0.432 387 K N -0.814 119.559 120.400 -0.045 0.000 2.032 387 K HA -0.209 4.114 4.320 0.004 0.000 0.209 387 K C 1.927 178.460 176.600 -0.111 0.000 1.048 387 K CA 1.672 57.934 56.287 -0.042 0.000 0.927 387 K CB -0.054 32.451 32.500 0.009 0.000 0.712 387 K HN 0.303 nan 8.250 nan 0.000 0.441 388 N N 1.050 119.679 118.700 -0.119 0.000 2.104 388 N HA -0.158 4.584 4.740 0.004 0.000 0.190 388 N C 1.813 177.063 175.510 -0.434 0.000 1.024 388 N CA 1.193 54.118 53.050 -0.208 0.000 0.853 388 N CB -0.265 38.162 38.487 -0.099 0.000 1.008 388 N HN 0.232 nan 8.380 nan 0.000 0.424 389 L N 0.775 121.841 121.223 -0.262 0.000 2.017 389 L HA -0.116 4.227 4.340 0.004 0.000 0.208 389 L C 1.599 178.314 176.870 -0.259 0.000 1.073 389 L CA 1.066 55.765 54.840 -0.236 0.000 0.745 389 L CB -0.632 41.386 42.059 -0.069 0.000 0.894 389 L HN 0.178 nan 8.230 nan 0.000 0.432 390 N N -0.306 118.295 118.700 -0.165 0.000 2.364 390 N HA -0.192 4.550 4.740 0.004 0.000 0.183 390 N C 0.412 175.919 175.510 -0.004 0.000 1.022 390 N CA 0.880 53.886 53.050 -0.074 0.000 0.883 390 N CB -0.359 38.075 38.487 -0.089 0.000 0.965 390 N HN 0.431 nan 8.380 nan 0.000 0.438 391 H N -2.609 116.443 119.070 -0.031 0.000 3.047 391 H HA -0.127 4.432 4.556 0.004 0.000 0.263 391 H C -0.801 174.500 175.328 -0.044 0.000 1.168 391 H CA 0.753 56.781 56.048 -0.034 0.000 1.152 391 H CB -1.613 28.132 29.762 -0.030 0.000 1.278 391 H HN 0.019 nan 8.280 nan 0.000 0.339 392 V N -1.298 118.620 119.914 0.007 0.000 2.808 392 V HA 0.502 4.624 4.120 0.004 0.000 0.308 392 V C 0.296 176.369 176.094 -0.035 0.000 1.099 392 V CA -0.664 61.622 62.300 -0.024 0.000 0.920 392 V CB 2.342 34.118 31.823 -0.078 0.000 1.014 392 V HN 0.259 nan 8.190 nan 0.000 0.425 393 S N 2.336 118.035 115.700 -0.001 0.000 2.549 393 S HA 0.459 4.932 4.470 0.004 0.000 0.279 393 S C -0.424 174.191 174.600 0.026 0.000 1.321 393 S CA -0.389 57.839 58.200 0.047 0.000 1.054 393 S CB 0.113 63.363 63.200 0.084 0.000 0.899 393 S HN 0.688 nan 8.310 nan 0.000 0.497 394 Y N 2.359 122.633 120.300 -0.045 0.000 2.810 394 Y HA 0.267 4.819 4.550 0.004 0.000 0.332 394 Y C 1.667 177.443 175.900 -0.207 0.000 1.243 394 Y CA 2.006 60.038 58.100 -0.113 0.000 1.537 394 Y CB -0.126 38.281 38.460 -0.089 0.000 1.265 394 Y HN 1.135 nan 8.280 nan 0.000 0.572 395 G N 3.404 111.945 108.800 -0.431 0.000 2.527 395 G HA2 -0.456 3.506 3.960 0.004 0.000 0.218 395 G HA3 -0.456 3.506 3.960 0.004 0.000 0.218 395 G C 1.243 175.398 174.900 -1.241 0.000 1.177 395 G CA 0.617 44.949 45.100 -1.281 0.000 0.695 395 G HN 0.750 nan 8.290 nan 0.000 0.517 396 R N 1.416 121.666 120.500 -0.417 0.000 2.234 396 R HA -0.118 4.224 4.340 0.004 0.000 0.262 396 R C 2.363 178.608 176.300 -0.091 0.000 1.150 396 R CA 2.885 58.969 56.100 -0.026 0.000 0.981 396 R CB -1.028 29.295 30.300 0.038 0.000 0.899 396 R HN 0.635 nan 8.270 nan 0.000 0.458 397 L N -0.686 120.415 121.223 -0.204 0.000 2.270 397 L HA 0.023 4.366 4.340 0.004 0.000 0.210 397 L C 2.188 178.976 176.870 -0.137 0.000 1.104 397 L CA 1.519 56.272 54.840 -0.146 0.000 0.804 397 L CB -0.286 41.676 42.059 -0.162 0.000 0.937 397 L HN 0.604 nan 8.230 nan 0.000 0.450 398 T N -4.706 109.706 114.554 -0.237 0.000 3.018 398 T HA 0.042 4.395 4.350 0.004 0.000 0.246 398 T C 1.672 176.362 174.700 -0.018 0.000 1.026 398 T CA -0.107 61.919 62.100 -0.123 0.000 1.081 398 T CB -0.496 68.290 68.868 -0.137 0.000 0.970 398 T HN 0.064 nan 8.240 nan 0.000 0.475 399 F N 2.437 122.398 119.950 0.018 0.000 2.068 399 F HA -0.320 4.210 4.527 0.004 0.000 0.289 399 F C 2.685 178.476 175.800 -0.016 0.000 1.089 399 F CA 2.166 60.163 58.000 -0.005 0.000 1.263 399 F CB -0.331 38.661 39.000 -0.013 0.000 0.955 399 F HN 0.187 nan 8.300 nan 0.000 0.501 400 K N -0.624 119.905 120.400 0.216 0.000 1.985 400 K HA -0.255 4.067 4.320 0.004 0.000 0.210 400 K C 2.112 178.762 176.600 0.084 0.000 1.047 400 K CA 1.713 58.070 56.287 0.117 0.000 0.932 400 K CB -0.673 31.895 32.500 0.113 0.000 0.716 400 K HN 0.264 nan 8.250 nan 0.000 0.439 401 Y N 2.178 122.492 120.300 0.023 0.000 2.081 401 Y HA -0.281 4.272 4.550 0.004 0.000 0.280 401 Y C 2.261 178.165 175.900 0.007 0.000 1.163 401 Y CA 1.994 60.103 58.100 0.015 0.000 1.135 401 Y CB -0.161 38.296 38.460 -0.005 0.000 0.970 401 Y HN 0.218 nan 8.280 nan 0.000 0.498 402 E N 0.249 120.500 120.200 0.085 0.000 2.065 402 E HA -0.311 4.041 4.350 0.004 0.000 0.201 402 E C 2.405 178.929 176.600 -0.126 0.000 1.016 402 E CA 1.731 58.134 56.400 0.006 0.000 0.818 402 E CB -0.408 29.323 29.700 0.051 0.000 0.749 402 E HN 0.487 nan 8.360 nan 0.000 0.453 403 R N 0.564 120.975 120.500 -0.149 0.000 2.075 403 R HA -0.153 4.190 4.340 0.004 0.000 0.230 403 R C 1.870 177.930 176.300 -0.400 0.000 1.140 403 R CA 1.913 57.811 56.100 -0.337 0.000 0.928 403 R CB -0.201 29.929 30.300 -0.283 0.000 0.834 403 R HN 0.045 nan 8.270 nan 0.000 0.429 404 D N 0.198 120.462 120.400 -0.227 0.000 2.177 404 D HA -0.197 4.445 4.640 0.004 0.000 0.189 404 D C 1.948 178.217 176.300 -0.051 0.000 1.002 404 D CA 1.721 55.647 54.000 -0.123 0.000 0.845 404 D CB -0.722 40.050 40.800 -0.047 0.000 0.960 404 D HN 0.141 nan 8.370 nan 0.000 0.447 405 S N -0.086 115.511 115.700 -0.171 0.000 2.372 405 S HA -0.226 4.247 4.470 0.004 0.000 0.227 405 S C 1.760 176.362 174.600 0.003 0.000 1.044 405 S CA 1.401 59.531 58.200 -0.116 0.000 1.050 405 S CB -0.441 62.523 63.200 -0.394 0.000 0.901 405 S HN 0.289 nan 8.310 nan 0.000 0.447 406 N N -0.943 117.712 118.700 -0.076 0.000 2.061 406 N HA -0.158 4.585 4.740 0.004 0.000 0.193 406 N C 1.676 177.248 175.510 0.103 0.000 1.030 406 N CA 1.741 54.794 53.050 0.005 0.000 0.856 406 N CB -0.242 38.190 38.487 -0.092 0.000 1.023 406 N HN 0.542 nan 8.380 nan 0.000 0.424 407 Y N -0.034 120.264 120.300 -0.004 0.000 2.128 407 Y HA -0.262 4.291 4.550 0.004 0.000 0.284 407 Y C 2.417 178.278 175.900 -0.065 0.000 1.154 407 Y CA 1.051 59.118 58.100 -0.056 0.000 1.149 407 Y CB -0.294 38.074 38.460 -0.153 0.000 0.976 407 Y HN 0.285 nan 8.280 nan 0.000 0.505 408 H N -0.443 118.707 119.070 0.133 0.000 2.319 408 H HA -0.239 4.320 4.556 0.004 0.000 0.299 408 H C 2.216 177.572 175.328 0.046 0.000 1.092 408 H CA 1.810 57.892 56.048 0.057 0.000 1.302 408 H CB -0.368 29.397 29.762 0.005 0.000 1.373 408 H HN 0.262 nan 8.280 nan 0.000 0.497 409 L N 0.290 121.618 121.223 0.174 0.000 1.990 409 L HA -0.232 4.110 4.340 0.004 0.000 0.213 409 L C 1.950 178.867 176.870 0.078 0.000 1.072 409 L CA 1.414 56.316 54.840 0.102 0.000 0.755 409 L CB -0.323 41.788 42.059 0.085 0.000 0.889 409 L HN 0.265 nan 8.230 nan 0.000 0.432 410 L N -1.242 120.042 121.223 0.102 0.000 1.976 410 L HA -0.276 4.067 4.340 0.004 0.000 0.209 410 L C 2.656 179.550 176.870 0.039 0.000 1.071 410 L CA 1.694 56.574 54.840 0.066 0.000 0.746 410 L CB -0.576 41.552 42.059 0.115 0.000 0.890 410 L HN 0.402 nan 8.230 nan 0.000 0.432 411 M N -0.213 119.418 119.600 0.051 0.000 2.337 411 M HA -0.195 4.287 4.480 0.004 0.000 0.261 411 M C 2.133 178.448 176.300 0.025 0.000 1.067 411 M CA 1.541 56.856 55.300 0.024 0.000 1.074 411 M CB -0.335 32.279 32.600 0.024 0.000 1.395 411 M HN 0.122 nan 8.290 nan 0.000 0.431 412 S N -0.594 115.128 115.700 0.038 0.000 2.325 412 S HA -0.130 4.342 4.470 0.004 0.000 0.213 412 S C 1.904 176.498 174.600 -0.010 0.000 1.031 412 S CA 1.504 59.717 58.200 0.021 0.000 0.984 412 S CB -1.120 62.095 63.200 0.025 0.000 0.939 412 S HN 0.593 nan 8.310 nan 0.000 0.438 413 V N 1.930 121.833 119.914 -0.018 0.000 2.317 413 V HA -0.343 3.779 4.120 0.004 0.000 0.251 413 V C 2.161 178.215 176.094 -0.066 0.000 1.065 413 V CA 2.678 64.949 62.300 -0.047 0.000 1.049 413 V CB -1.031 30.761 31.823 -0.052 0.000 0.651 413 V HN 0.572 nan 8.190 nan 0.000 0.450 414 Q N 0.210 119.980 119.800 -0.050 0.000 1.895 414 Q HA -0.307 4.036 4.340 0.004 0.000 0.217 414 Q C 2.333 178.292 176.000 -0.068 0.000 1.003 414 Q CA 2.851 58.617 55.803 -0.061 0.000 0.871 414 Q CB -0.476 28.237 28.738 -0.042 0.000 0.941 414 Q HN 0.817 nan 8.270 nan 0.000 0.421 415 E N -0.219 119.955 120.200 -0.043 0.000 2.147 415 E HA -0.236 4.116 4.350 0.004 0.000 0.199 415 E C 2.183 178.752 176.600 -0.052 0.000 1.005 415 E CA 1.387 57.764 56.400 -0.037 0.000 0.810 415 E CB -0.092 29.599 29.700 -0.015 0.000 0.736 415 E HN 0.308 nan 8.360 nan 0.000 0.460 416 S N 0.714 116.379 115.700 -0.058 0.000 2.365 416 S HA -0.180 4.293 4.470 0.004 0.000 0.225 416 S C 1.983 176.507 174.600 -0.127 0.000 1.039 416 S CA 1.029 59.187 58.200 -0.071 0.000 1.033 416 S CB -0.241 62.919 63.200 -0.067 0.000 0.887 416 S HN 0.215 nan 8.310 nan 0.000 0.447 417 L N 1.312 122.422 121.223 -0.188 0.000 2.027 417 L HA -0.116 4.226 4.340 0.004 0.000 0.206 417 L C 2.641 179.334 176.870 -0.295 0.000 1.074 417 L CA 1.284 55.909 54.840 -0.360 0.000 0.745 417 L CB -0.819 41.017 42.059 -0.372 0.000 0.898 417 L HN 0.363 nan 8.230 nan 0.000 0.433 418 E N 0.283 120.396 120.200 -0.146 0.000 2.038 418 E HA -0.286 4.066 4.350 0.004 0.000 0.195 418 E C 2.234 178.832 176.600 -0.004 0.000 1.000 418 E CA 1.145 57.511 56.400 -0.057 0.000 0.803 418 E CB -0.325 29.352 29.700 -0.038 0.000 0.750 418 E HN 0.362 nan 8.360 nan 0.000 0.448 419 R N 1.375 121.866 120.500 -0.015 0.000 2.133 419 R HA -0.239 4.103 4.340 0.004 0.000 0.247 419 R C 2.162 178.498 176.300 0.061 0.000 1.151 419 R CA 1.924 58.034 56.100 0.017 0.000 0.971 419 R CB -0.006 30.297 30.300 0.004 0.000 0.866 419 R HN -0.071 nan 8.270 nan 0.000 0.447 420 K N 0.145 120.589 120.400 0.073 0.000 1.991 420 K HA -0.026 4.296 4.320 0.004 0.000 0.208 420 K C 1.119 177.960 176.600 0.402 0.000 1.038 420 K CA 1.412 57.830 56.287 0.218 0.000 0.943 420 K CB -0.236 32.425 32.500 0.268 0.000 0.736 420 K HN 0.174 nan 8.250 nan 0.000 0.440 421 F N 1.820 121.785 119.950 0.026 0.000 2.743 421 F HA 0.106 4.635 4.527 0.004 0.000 0.298 421 F C 1.574 177.397 175.800 0.038 0.000 1.287 421 F CA -0.636 57.393 58.000 0.048 0.000 1.436 421 F CB -0.942 38.088 39.000 0.050 0.000 1.099 421 F HN 0.318 nan 8.300 nan 0.000 0.516 422 G N 1.870 110.793 108.800 0.205 0.000 3.475 422 G HA2 -0.431 3.532 3.960 0.004 0.000 0.670 422 G HA3 -0.431 3.532 3.960 0.004 0.000 0.670 422 G C 1.328 176.281 174.900 0.087 0.000 0.911 422 G CA 1.021 46.191 45.100 0.116 0.000 0.746 422 G HN 0.286 nan 8.290 nan 0.000 1.236 423 K N -0.296 120.152 120.400 0.079 0.000 2.288 423 K HA 0.044 4.367 4.320 0.004 0.000 0.201 423 K C 2.149 178.790 176.600 0.069 0.000 1.048 423 K CA 1.487 57.809 56.287 0.059 0.000 0.956 423 K CB -0.418 32.113 32.500 0.052 0.000 0.746 423 K HN 0.695 nan 8.250 nan 0.000 0.461 424 H N -0.880 118.219 119.070 0.047 0.000 2.299 424 H HA -0.061 4.497 4.556 0.004 0.000 0.302 424 H C 1.796 177.164 175.328 0.067 0.000 1.078 424 H CA 1.734 57.807 56.048 0.042 0.000 1.323 424 H CB -0.023 29.755 29.762 0.026 0.000 1.381 424 H HN 0.219 nan 8.280 nan 0.000 0.498 425 G N -0.311 108.390 108.800 -0.165 0.000 2.440 425 G HA2 -0.191 3.772 3.960 0.004 0.000 0.218 425 G HA3 -0.191 3.772 3.960 0.004 0.000 0.218 425 G C 1.523 176.347 174.900 -0.127 0.000 1.154 425 G CA 1.308 46.323 45.100 -0.142 0.000 0.767 425 G HN 0.803 nan 8.290 nan 0.000 0.552 426 G N -0.787 107.981 108.800 -0.054 0.000 4.297 426 G HA2 -0.354 3.609 3.960 0.004 0.000 0.359 426 G HA3 -0.354 3.609 3.960 0.004 0.000 0.359 426 G C 0.571 175.448 174.900 -0.038 0.000 1.454 426 G CA 1.347 46.425 45.100 -0.036 0.000 1.272 426 G HN 1.054 nan 8.290 nan 0.000 0.797 427 T N 2.201 116.723 114.554 -0.054 0.000 2.892 427 T HA 0.541 4.894 4.350 0.004 0.000 0.311 427 T C -0.104 174.563 174.700 -0.055 0.000 1.033 427 T CA -0.286 61.785 62.100 -0.048 0.000 0.991 427 T CB 0.909 69.753 68.868 -0.039 0.000 0.981 427 T HN 0.737 nan 8.240 nan 0.000 0.457 428 I N 2.916 123.452 120.570 -0.057 0.000 2.361 428 I HA 0.429 4.601 4.170 0.004 0.000 0.282 428 I C -2.951 173.134 176.117 -0.054 0.000 1.075 428 I CA -3.591 57.674 61.300 -0.058 0.000 1.205 428 I CB 0.023 37.978 38.000 -0.075 0.000 1.406 428 I HN 0.173 nan 8.210 nan 0.000 0.481 429 P HA 0.322 nan 4.420 nan 0.000 0.276 429 P C -0.472 176.804 177.300 -0.040 0.000 1.230 429 P CA -0.158 62.915 63.100 -0.045 0.000 0.776 429 P CB 1.024 32.699 31.700 -0.042 0.000 0.888 430 I N 4.221 124.767 120.570 -0.039 0.000 2.330 430 I HA 0.306 4.479 4.170 0.004 0.000 0.289 430 I C -0.170 175.940 176.117 -0.012 0.000 1.001 430 I CA -0.649 60.634 61.300 -0.028 0.000 1.193 430 I CB 1.173 39.156 38.000 -0.029 0.000 1.345 430 I HN 0.061 nan 8.210 nan 0.000 0.461 431 V N 7.840 127.756 119.914 0.004 0.000 2.588 431 V HA 0.454 4.576 4.120 0.004 0.000 0.304 431 V C -2.047 174.101 176.094 0.090 0.000 1.042 431 V CA -1.432 60.887 62.300 0.031 0.000 0.877 431 V CB 2.146 33.972 31.823 0.005 0.000 0.996 431 V HN 0.612 nan 8.190 nan 0.000 0.425 432 P HA 0.129 nan 4.420 nan 0.000 0.268 432 P C 0.291 177.712 177.300 0.202 0.000 1.205 432 P CA 0.162 63.457 63.100 0.326 0.000 0.771 432 P CB 0.620 32.665 31.700 0.575 0.000 0.858 433 T N -0.419 114.245 114.554 0.184 0.000 2.619 433 T HA 0.178 4.530 4.350 0.004 0.000 0.330 433 T C 1.513 176.289 174.700 0.126 0.000 1.037 433 T CA 0.254 62.426 62.100 0.120 0.000 1.005 433 T CB -0.048 68.882 68.868 0.103 0.000 1.084 433 T HN 0.420 nan 8.240 nan 0.000 0.521 434 A N 0.652 123.522 122.820 0.084 0.000 1.858 434 A HA -0.029 4.294 4.320 0.004 0.000 0.216 434 A C 2.273 179.901 177.584 0.074 0.000 1.190 434 A CA 1.888 53.964 52.037 0.064 0.000 0.617 434 A CB -1.294 17.733 19.000 0.044 0.000 0.827 434 A HN 0.922 nan 8.150 nan 0.000 0.443 435 E N -0.715 119.539 120.200 0.090 0.000 2.033 435 E HA -0.199 4.154 4.350 0.004 0.000 0.199 435 E C 1.665 178.346 176.600 0.136 0.000 1.011 435 E CA 1.524 57.983 56.400 0.099 0.000 0.815 435 E CB -0.622 29.139 29.700 0.103 0.000 0.755 435 E HN 0.591 nan 8.360 nan 0.000 0.451 436 F N 1.462 121.427 119.950 0.024 0.000 2.250 436 F HA -0.205 4.325 4.527 0.004 0.000 0.301 436 F C 2.199 178.017 175.800 0.030 0.000 1.077 436 F CA 1.292 59.307 58.000 0.025 0.000 1.348 436 F CB -0.063 38.954 39.000 0.028 0.000 1.040 436 F HN -0.020 nan 8.300 nan 0.000 0.509 437 Q N 0.229 120.050 119.800 0.034 0.000 2.061 437 Q HA -0.234 4.108 4.340 0.004 0.000 0.204 437 Q C 1.062 176.988 176.000 -0.122 0.000 0.984 437 Q CA 1.852 57.630 55.803 -0.041 0.000 0.846 437 Q CB -0.799 27.963 28.738 0.040 0.000 0.902 437 Q HN 0.406 nan 8.270 nan 0.000 0.421 438 D N -0.488 119.868 120.400 -0.073 0.000 2.504 438 D HA 0.028 4.670 4.640 0.004 0.000 0.243 438 D C 0.453 176.691 176.300 -0.104 0.000 1.203 438 D CA 0.190 54.145 54.000 -0.074 0.000 0.847 438 D CB -0.054 40.730 40.800 -0.027 0.000 0.973 438 D HN 0.084 nan 8.370 nan 0.000 0.490 439 R N -0.858 119.513 120.500 -0.216 0.000 2.471 439 R HA 0.118 4.461 4.340 0.004 0.000 0.326 439 R C 1.306 177.343 176.300 -0.438 0.000 0.875 439 R CA -0.136 55.823 56.100 -0.235 0.000 1.102 439 R CB 0.106 30.313 30.300 -0.155 0.000 1.749 439 R HN 0.101 nan 8.270 nan 0.000 0.487 440 I N 0.910 121.135 120.570 -0.575 0.000 2.454 440 I HA -0.118 4.054 4.170 0.004 0.000 0.254 440 I C 1.260 177.155 176.117 -0.369 0.000 1.156 440 I CA 1.736 62.642 61.300 -0.658 0.000 1.433 440 I CB 0.285 37.959 38.000 -0.543 0.000 1.082 440 I HN -0.059 nan 8.210 nan 0.000 0.432 441 S N 0.584 116.163 115.700 -0.202 0.000 2.556 441 S HA 0.476 4.949 4.470 0.004 0.000 0.216 441 S C 0.654 175.339 174.600 0.142 0.000 0.970 441 S CA 0.414 58.602 58.200 -0.020 0.000 0.912 441 S CB -0.562 62.638 63.200 0.001 0.000 0.790 441 S HN 0.826 nan 8.310 nan 0.000 0.504 442 G N 1.322 110.141 108.800 0.031 0.000 2.756 442 G HA2 0.118 4.081 3.960 0.004 0.000 0.678 442 G HA3 0.118 4.081 3.960 0.004 0.000 0.678 442 G C -0.213 174.770 174.900 0.138 0.000 1.349 442 G CA -0.795 44.350 45.100 0.074 0.000 0.847 442 G HN 0.694 nan 8.290 nan 0.000 0.548 443 A N 0.041 122.914 122.820 0.089 0.000 2.445 443 A HA 0.763 5.086 4.320 0.004 0.000 0.242 443 A C 1.100 178.780 177.584 0.159 0.000 1.075 443 A CA 1.257 53.321 52.037 0.044 0.000 0.777 443 A CB 0.224 19.151 19.000 -0.121 0.000 1.013 443 A HN 2.477 nan 8.150 nan 0.000 0.493 444 S N 0.100 115.874 115.700 0.123 0.000 2.739 444 S HA 0.392 4.864 4.470 0.004 0.000 0.306 444 S C 0.882 175.475 174.600 -0.012 0.000 1.115 444 S CA 0.124 58.471 58.200 0.246 0.000 0.985 444 S CB 1.185 64.498 63.200 0.189 0.000 1.133 444 S HN 0.847 nan 8.310 nan 0.000 0.541 445 E N 1.343 121.583 120.200 0.068 0.000 2.114 445 E HA -0.312 4.041 4.350 0.004 0.000 0.199 445 E C 1.810 178.336 176.600 -0.124 0.000 1.008 445 E CA 1.931 58.323 56.400 -0.013 0.000 0.810 445 E CB -0.331 29.426 29.700 0.094 0.000 0.739 445 E HN 0.771 nan 8.360 nan 0.000 0.456 446 K N -0.141 120.175 120.400 -0.140 0.000 2.097 446 K HA -0.154 4.168 4.320 0.004 0.000 0.205 446 K C 1.485 177.896 176.600 -0.315 0.000 1.050 446 K CA 1.618 57.744 56.287 -0.268 0.000 0.938 446 K CB -0.076 32.318 32.500 -0.176 0.000 0.718 446 K HN 0.024 nan 8.250 nan 0.000 0.442 447 D N 1.569 121.880 120.400 -0.149 0.000 2.084 447 D HA -0.103 4.540 4.640 0.004 0.000 0.194 447 D C 2.057 178.265 176.300 -0.153 0.000 0.990 447 D CA 0.952 54.901 54.000 -0.084 0.000 0.826 447 D CB -0.140 40.617 40.800 -0.073 0.000 0.971 447 D HN 0.109 nan 8.370 nan 0.000 0.453 448 I N 0.799 121.179 120.570 -0.317 0.000 2.163 448 I HA -0.211 3.961 4.170 0.004 0.000 0.243 448 I C 2.453 178.417 176.117 -0.255 0.000 1.085 448 I CA 0.786 61.835 61.300 -0.419 0.000 1.347 448 I CB -0.977 36.541 38.000 -0.803 0.000 1.044 448 I HN -0.064 nan 8.210 nan 0.000 0.408 449 V N 0.765 120.581 119.914 -0.164 0.000 2.220 449 V HA -0.328 3.794 4.120 0.004 0.000 0.246 449 V C 2.407 178.602 176.094 0.169 0.000 1.049 449 V CA 2.130 64.483 62.300 0.087 0.000 1.003 449 V CB -1.110 30.710 31.823 -0.005 0.000 0.634 449 V HN 0.446 nan 8.190 nan 0.000 0.444 450 H N -0.067 119.068 119.070 0.107 0.000 2.253 450 H HA -0.186 4.373 4.556 0.004 0.000 0.296 450 H C 2.653 178.057 175.328 0.127 0.000 1.074 450 H CA 1.809 57.922 56.048 0.109 0.000 1.263 450 H CB -0.360 29.443 29.762 0.069 0.000 1.363 450 H HN 0.461 nan 8.280 nan 0.000 0.489 451 S N 0.365 116.187 115.700 0.203 0.000 2.374 451 S HA -0.198 4.275 4.470 0.004 0.000 0.227 451 S C 2.424 177.113 174.600 0.148 0.000 1.037 451 S CA 1.536 59.810 58.200 0.123 0.000 1.024 451 S CB -0.907 62.316 63.200 0.037 0.000 0.861 451 S HN 0.560 nan 8.310 nan 0.000 0.456 452 G N 1.472 110.351 108.800 0.132 0.000 2.421 452 G HA2 -0.113 3.849 3.960 0.004 0.000 0.216 452 G HA3 -0.113 3.849 3.960 0.004 0.000 0.216 452 G C 1.423 176.576 174.900 0.422 0.000 1.171 452 G CA 1.033 46.257 45.100 0.207 0.000 0.775 452 G HN 0.559 nan 8.290 nan 0.000 0.543 453 L N 1.488 122.985 121.223 0.457 0.000 2.017 453 L HA 0.152 4.494 4.340 0.004 0.000 0.208 453 L C 3.028 180.033 176.870 0.225 0.000 1.073 453 L CA 2.261 57.299 54.840 0.330 0.000 0.745 453 L CB -0.851 41.370 42.059 0.270 0.000 0.894 453 L HN 0.234 nan 8.230 nan 0.000 0.432 454 A N -0.955 121.979 122.820 0.190 0.000 1.892 454 A HA -0.322 4.000 4.320 0.004 0.000 0.218 454 A C 2.339 179.926 177.584 0.006 0.000 1.188 454 A CA 2.128 54.113 52.037 -0.086 0.000 0.631 454 A CB -1.373 17.563 19.000 -0.107 0.000 0.822 454 A HN 0.721 nan 8.150 nan 0.000 0.447 455 Y N 1.749 122.056 120.300 0.012 0.000 2.200 455 Y HA -0.176 4.376 4.550 0.004 0.000 0.290 455 Y C 2.768 178.700 175.900 0.054 0.000 1.137 455 Y CA 2.358 60.471 58.100 0.023 0.000 1.163 455 Y CB -0.973 37.508 38.460 0.034 0.000 0.988 455 Y HN 0.419 nan 8.280 nan 0.000 0.518 456 T N -2.105 112.320 114.554 -0.215 0.000 2.857 456 T HA -0.139 4.214 4.350 0.004 0.000 0.266 456 T C 1.902 176.537 174.700 -0.108 0.000 1.048 456 T CA 1.369 63.293 62.100 -0.294 0.000 1.139 456 T CB -0.352 68.484 68.868 -0.054 0.000 0.874 456 T HN 0.271 nan 8.240 nan 0.000 0.455 457 M N 1.271 120.870 119.600 -0.001 0.000 2.132 457 M HA 0.050 4.533 4.480 0.004 0.000 0.263 457 M C 2.501 178.890 176.300 0.148 0.000 1.065 457 M CA 1.476 56.839 55.300 0.104 0.000 1.122 457 M CB -0.976 31.686 32.600 0.102 0.000 1.365 457 M HN 0.482 nan 8.290 nan 0.000 0.411 458 E N 0.379 120.590 120.200 0.018 0.000 2.150 458 E HA -0.216 4.137 4.350 0.004 0.000 0.193 458 E C 2.106 178.675 176.600 -0.050 0.000 0.985 458 E CA 1.013 57.405 56.400 -0.012 0.000 0.814 458 E CB -0.007 29.676 29.700 -0.029 0.000 0.752 458 E HN 0.430 nan 8.360 nan 0.000 0.466 459 R N 0.084 120.524 120.500 -0.099 0.000 2.062 459 R HA -0.038 4.305 4.340 0.004 0.000 0.229 459 R C 2.417 178.657 176.300 -0.100 0.000 1.128 459 R CA 1.703 57.726 56.100 -0.128 0.000 0.960 459 R CB -0.134 29.991 30.300 -0.293 0.000 0.855 459 R HN -0.001 nan 8.270 nan 0.000 0.432 460 S N 0.570 116.237 115.700 -0.056 0.000 2.442 460 S HA -0.086 4.387 4.470 0.004 0.000 0.236 460 S C 1.828 176.299 174.600 -0.214 0.000 1.007 460 S CA 0.890 59.064 58.200 -0.043 0.000 0.965 460 S CB -0.034 63.238 63.200 0.120 0.000 0.773 460 S HN 0.542 nan 8.310 nan 0.000 0.504 461 A N 2.407 125.084 122.820 -0.239 0.000 1.841 461 A HA -0.077 4.245 4.320 0.004 0.000 0.214 461 A C 2.154 179.518 177.584 -0.366 0.000 1.195 461 A CA 1.224 52.986 52.037 -0.458 0.000 0.611 461 A CB -0.553 18.258 19.000 -0.315 0.000 0.835 461 A HN 0.389 nan 8.150 nan 0.000 0.443 462 R N -0.654 119.694 120.500 -0.254 0.000 2.117 462 R HA -0.204 4.139 4.340 0.004 0.000 0.243 462 R C 2.558 178.784 176.300 -0.124 0.000 1.143 462 R CA 1.658 57.650 56.100 -0.180 0.000 0.968 462 R CB -0.360 29.873 30.300 -0.111 0.000 0.863 462 R HN 0.793 nan 8.270 nan 0.000 0.444 463 Q N 0.929 120.660 119.800 -0.115 0.000 2.096 463 Q HA -0.193 4.150 4.340 0.004 0.000 0.204 463 Q C 2.005 177.964 176.000 -0.067 0.000 0.982 463 Q CA 1.586 57.345 55.803 -0.073 0.000 0.850 463 Q CB -0.029 28.668 28.738 -0.069 0.000 0.901 463 Q HN 0.408 nan 8.270 nan 0.000 0.422 464 I N 0.001 120.500 120.570 -0.118 0.000 2.252 464 I HA -0.300 3.872 4.170 0.004 0.000 0.245 464 I C 2.504 178.618 176.117 -0.004 0.000 1.102 464 I CA 0.971 62.227 61.300 -0.074 0.000 1.385 464 I CB -0.224 37.704 38.000 -0.121 0.000 1.064 464 I HN 0.308 nan 8.210 nan 0.000 0.414 465 M N 0.153 119.730 119.600 -0.039 0.000 2.059 465 M HA -0.218 4.264 4.480 0.004 0.000 0.259 465 M C 2.511 178.851 176.300 0.067 0.000 1.072 465 M CA 1.977 57.302 55.300 0.043 0.000 1.117 465 M CB -0.407 32.181 32.600 -0.020 0.000 1.320 465 M HN 0.012 nan 8.290 nan 0.000 0.408 466 R N -0.515 119.996 120.500 0.018 0.000 2.119 466 R HA -0.146 4.196 4.340 0.004 0.000 0.246 466 R C 2.137 178.464 176.300 0.045 0.000 1.146 466 R CA 2.138 58.249 56.100 0.017 0.000 0.962 466 R CB -0.946 29.353 30.300 -0.002 0.000 0.863 466 R HN 0.405 nan 8.270 nan 0.000 0.442 467 T N 0.203 114.803 114.554 0.076 0.000 2.777 467 T HA -0.072 4.281 4.350 0.004 0.000 0.266 467 T C 1.906 176.732 174.700 0.210 0.000 1.040 467 T CA 1.221 63.419 62.100 0.165 0.000 1.141 467 T CB -0.267 68.680 68.868 0.132 0.000 0.868 467 T HN 0.400 nan 8.240 nan 0.000 0.444 468 A N 0.826 123.737 122.820 0.151 0.000 1.978 468 A HA -0.066 4.256 4.320 0.004 0.000 0.220 468 A C 2.238 179.915 177.584 0.156 0.000 1.170 468 A CA 1.525 53.664 52.037 0.171 0.000 0.636 468 A CB -0.597 18.531 19.000 0.213 0.000 0.810 468 A HN 0.421 nan 8.150 nan 0.000 0.448 469 M N -0.988 118.678 119.600 0.110 0.000 2.074 469 M HA -0.038 4.445 4.480 0.004 0.000 0.258 469 M C 2.160 178.446 176.300 -0.024 0.000 1.083 469 M CA 2.028 57.352 55.300 0.039 0.000 1.128 469 M CB -0.263 32.344 32.600 0.011 0.000 1.301 469 M HN 0.385 nan 8.290 nan 0.000 0.417 470 K N -0.598 119.742 120.400 -0.099 0.000 2.207 470 K HA -0.253 4.070 4.320 0.004 0.000 0.208 470 K C 0.729 177.040 176.600 -0.482 0.000 1.046 470 K CA 1.963 58.056 56.287 -0.323 0.000 0.929 470 K CB -0.168 32.064 32.500 -0.446 0.000 0.720 470 K HN 0.484 nan 8.250 nan 0.000 0.463 471 Y N -0.233 120.064 120.300 -0.004 0.000 2.531 471 Y HA 0.232 4.784 4.550 0.004 0.000 0.249 471 Y C 0.027 175.926 175.900 -0.002 0.000 1.168 471 Y CA -0.539 57.556 58.100 -0.008 0.000 1.226 471 Y CB 0.668 39.119 38.460 -0.015 0.000 1.177 471 Y HN 0.083 nan 8.280 nan 0.000 0.527 472 N N 0.410 119.171 118.700 0.102 0.000 2.747 472 N HA -0.220 4.523 4.740 0.004 0.000 0.249 472 N C 0.606 176.168 175.510 0.087 0.000 1.107 472 N CA 0.856 53.948 53.050 0.071 0.000 0.707 472 N CB -1.489 37.026 38.487 0.047 0.000 1.054 472 N HN 0.455 nan 8.380 nan 0.000 0.555 473 L N -0.754 120.537 121.223 0.115 0.000 2.217 473 L HA -0.046 4.296 4.340 0.004 0.000 0.211 473 L C 2.151 179.082 176.870 0.101 0.000 1.107 473 L CA 1.341 56.237 54.840 0.093 0.000 0.783 473 L CB -0.523 41.589 42.059 0.088 0.000 0.919 473 L HN 0.525 nan 8.230 nan 0.000 0.442 474 G N 0.797 109.675 108.800 0.130 0.000 2.846 474 G HA2 -0.375 3.587 3.960 0.004 0.000 0.317 474 G HA3 -0.375 3.587 3.960 0.004 0.000 0.317 474 G C 0.529 175.587 174.900 0.264 0.000 1.210 474 G CA 0.431 45.621 45.100 0.150 0.000 0.972 474 G HN 0.214 nan 8.290 nan 0.000 0.567 475 L N 1.514 122.844 121.223 0.178 0.000 2.928 475 L HA 0.359 4.702 4.340 0.004 0.000 0.246 475 L C 0.362 177.272 176.870 0.066 0.000 1.239 475 L CA 0.126 55.064 54.840 0.163 0.000 1.035 475 L CB 0.610 42.750 42.059 0.136 0.000 1.360 475 L HN 0.390 nan 8.230 nan 0.000 0.529 476 D N 0.339 120.776 120.400 0.062 0.000 3.163 476 D HA 0.137 4.780 4.640 0.004 0.000 0.284 476 D C 1.483 177.778 176.300 -0.008 0.000 1.368 476 D CA -0.108 53.903 54.000 0.018 0.000 0.895 476 D CB 0.257 41.072 40.800 0.025 0.000 1.061 476 D HN 0.152 nan 8.370 nan 0.000 0.496 477 L N 0.030 121.221 121.223 -0.053 0.000 2.089 477 L HA -0.235 4.108 4.340 0.004 0.000 0.213 477 L C 2.552 179.382 176.870 -0.067 0.000 1.079 477 L CA 1.195 55.979 54.840 -0.094 0.000 0.758 477 L CB -0.428 41.468 42.059 -0.272 0.000 0.891 477 L HN 0.268 nan 8.230 nan 0.000 0.433 478 R N 0.463 120.919 120.500 -0.074 0.000 2.113 478 R HA -0.241 4.101 4.340 0.004 0.000 0.231 478 R C 2.400 178.721 176.300 0.034 0.000 1.129 478 R CA 2.534 58.611 56.100 -0.037 0.000 0.915 478 R CB -0.805 29.406 30.300 -0.147 0.000 0.837 478 R HN 0.314 nan 8.270 nan 0.000 0.430 479 T N -1.158 113.374 114.554 -0.036 0.000 2.996 479 T HA -0.037 4.316 4.350 0.004 0.000 0.271 479 T C 1.625 176.307 174.700 -0.031 0.000 1.126 479 T CA 1.227 63.301 62.100 -0.043 0.000 1.103 479 T CB -0.223 68.581 68.868 -0.107 0.000 0.870 479 T HN 0.483 nan 8.240 nan 0.000 0.528 480 A N 0.760 123.573 122.820 -0.011 0.000 1.898 480 A HA 0.514 4.837 4.320 0.004 0.000 0.214 480 A C 2.814 180.393 177.584 -0.010 0.000 1.183 480 A CA 1.343 53.377 52.037 -0.005 0.000 0.622 480 A CB -1.265 17.755 19.000 0.033 0.000 0.824 480 A HN 0.716 nan 8.150 nan 0.000 0.444 481 A N -1.262 121.561 122.820 0.004 0.000 1.902 481 A HA -0.083 4.240 4.320 0.004 0.000 0.217 481 A C 2.077 179.629 177.584 -0.054 0.000 1.181 481 A CA 1.551 53.575 52.037 -0.021 0.000 0.623 481 A CB -0.842 18.154 19.000 -0.008 0.000 0.818 481 A HN 0.542 nan 8.150 nan 0.000 0.443 482 Y N -0.344 119.877 120.300 -0.132 0.000 2.224 482 Y HA -0.167 4.385 4.550 0.004 0.000 0.289 482 Y C 2.634 178.392 175.900 -0.237 0.000 1.146 482 Y CA 1.432 59.411 58.100 -0.202 0.000 1.182 482 Y CB -0.502 37.803 38.460 -0.259 0.000 0.983 482 Y HN 0.097 nan 8.280 nan 0.000 0.524 483 V N 0.606 120.468 119.914 -0.087 0.000 2.380 483 V HA -0.364 3.758 4.120 0.004 0.000 0.251 483 V C 1.823 177.854 176.094 -0.105 0.000 1.063 483 V CA 2.164 64.363 62.300 -0.168 0.000 1.055 483 V CB -0.523 31.167 31.823 -0.221 0.000 0.657 483 V HN 0.492 nan 8.190 nan 0.000 0.455 484 N N 0.806 119.469 118.700 -0.062 0.000 2.092 484 N HA -0.058 4.685 4.740 0.004 0.000 0.189 484 N C 1.891 177.391 175.510 -0.016 0.000 1.040 484 N CA 1.679 54.712 53.050 -0.027 0.000 0.845 484 N CB -0.926 37.547 38.487 -0.024 0.000 1.017 484 N HN 0.431 nan 8.380 nan 0.000 0.426 485 A N 0.706 123.495 122.820 -0.050 0.000 2.139 485 A HA -0.094 4.228 4.320 0.004 0.000 0.221 485 A C 2.131 179.759 177.584 0.073 0.000 1.159 485 A CA 1.035 53.067 52.037 -0.008 0.000 0.662 485 A CB -0.741 18.178 19.000 -0.134 0.000 0.796 485 A HN 0.295 nan 8.150 nan 0.000 0.463 486 I N -0.723 119.842 120.570 -0.009 0.000 2.867 486 I HA -0.111 4.061 4.170 0.004 0.000 0.265 486 I C 2.337 178.529 176.117 0.124 0.000 1.162 486 I CA 1.081 62.397 61.300 0.026 0.000 1.471 486 I CB -0.170 37.673 38.000 -0.263 0.000 1.123 486 I HN 0.556 nan 8.210 nan 0.000 0.440 487 E N 1.281 121.528 120.200 0.077 0.000 2.385 487 E HA -0.071 4.281 4.350 0.004 0.000 0.194 487 E C 1.659 178.392 176.600 0.222 0.000 1.013 487 E CA 0.311 56.802 56.400 0.152 0.000 0.866 487 E CB 0.044 29.780 29.700 0.061 0.000 0.832 487 E HN 0.413 nan 8.360 nan 0.000 0.500 488 K N 1.006 121.507 120.400 0.169 0.000 2.005 488 K HA 0.014 4.336 4.320 0.004 0.000 0.206 488 K C 2.072 178.795 176.600 0.204 0.000 1.044 488 K CA 1.058 57.434 56.287 0.150 0.000 0.942 488 K CB -0.009 32.551 32.500 0.100 0.000 0.727 488 K HN -0.065 nan 8.250 nan 0.000 0.439 489 V N 1.427 121.495 119.914 0.256 0.000 3.026 489 V HA -0.206 3.917 4.120 0.004 0.000 0.265 489 V C 1.668 178.028 176.094 0.443 0.000 1.121 489 V CA 1.427 63.939 62.300 0.353 0.000 1.142 489 V CB -0.555 31.523 31.823 0.425 0.000 0.730 489 V HN 0.238 nan 8.190 nan 0.000 0.503 490 F N 0.700 120.786 119.950 0.227 0.000 2.274 490 F HA 0.114 4.643 4.527 0.004 0.000 0.288 490 F C 2.468 178.378 175.800 0.183 0.000 1.069 490 F CA 1.199 59.318 58.000 0.197 0.000 1.343 490 F CB -0.179 38.889 39.000 0.113 0.000 1.089 490 F HN -0.126 nan 8.300 nan 0.000 0.517 491 R N 0.215 120.846 120.500 0.219 0.000 2.105 491 R HA -0.144 4.198 4.340 0.004 0.000 0.239 491 R C 1.944 178.236 176.300 -0.013 0.000 1.135 491 R CA 1.953 58.108 56.100 0.091 0.000 0.967 491 R CB -0.540 29.844 30.300 0.141 0.000 0.861 491 R HN 0.304 nan 8.270 nan 0.000 0.442 492 V N 0.031 119.961 119.914 0.026 0.000 2.237 492 V HA -0.273 3.850 4.120 0.004 0.000 0.245 492 V C 1.899 177.932 176.094 -0.101 0.000 1.046 492 V CA 1.901 64.179 62.300 -0.036 0.000 1.007 492 V CB -0.834 30.963 31.823 -0.044 0.000 0.638 492 V HN 0.301 nan 8.190 nan 0.000 0.445 493 Y N 0.919 121.133 120.300 -0.143 0.000 2.014 493 Y HA -0.306 4.246 4.550 0.004 0.000 0.272 493 Y C 2.801 178.551 175.900 -0.250 0.000 1.164 493 Y CA 2.407 60.398 58.100 -0.182 0.000 1.114 493 Y CB -0.741 37.608 38.460 -0.184 0.000 0.961 493 Y HN 0.253 nan 8.280 nan 0.000 0.489 494 N N 0.843 119.381 118.700 -0.270 0.000 2.037 494 N HA -0.241 4.501 4.740 0.004 0.000 0.196 494 N C 1.152 176.580 175.510 -0.136 0.000 1.034 494 N CA 1.988 54.854 53.050 -0.307 0.000 0.861 494 N CB -0.243 37.907 38.487 -0.561 0.000 1.039 494 N HN 0.534 nan 8.380 nan 0.000 0.427 495 E N -0.399 119.734 120.200 -0.111 0.000 2.516 495 E HA 0.016 4.369 4.350 0.004 0.000 0.199 495 E C 0.865 177.433 176.600 -0.053 0.000 1.069 495 E CA 0.128 56.495 56.400 -0.056 0.000 0.876 495 E CB 0.085 29.766 29.700 -0.032 0.000 0.843 495 E HN 0.418 nan 8.360 nan 0.000 0.530 496 A N 0.179 122.954 122.820 -0.074 0.000 2.348 496 A HA 0.383 4.706 4.320 0.004 0.000 0.224 496 A C 1.630 179.178 177.584 -0.059 0.000 1.227 496 A CA 0.425 52.416 52.037 -0.078 0.000 0.885 496 A CB 0.044 18.964 19.000 -0.133 0.000 0.933 496 A HN 0.275 nan 8.150 nan 0.000 0.506 497 G N -1.674 107.101 108.800 -0.043 0.000 2.148 497 G HA2 -0.210 3.752 3.960 0.004 0.000 0.254 497 G HA3 -0.210 3.752 3.960 0.004 0.000 0.254 497 G C 0.981 175.864 174.900 -0.029 0.000 0.981 497 G CA 0.494 45.580 45.100 -0.023 0.000 0.670 497 G HN 1.296 nan 8.290 nan 0.000 0.528 498 V N -1.949 117.942 119.914 -0.039 0.000 0.663 498 V HA -0.324 3.798 4.120 0.004 0.000 0.092 498 V C 1.215 177.257 176.094 -0.088 0.000 1.173 498 V CA 3.447 65.740 62.300 -0.011 0.000 3.186 498 V CB -1.505 30.328 31.823 0.016 0.000 0.398 498 V HN 1.888 nan 8.190 nan 0.000 0.384 499 T N 0.202 114.692 114.554 -0.107 0.000 2.894 499 T HA 0.643 4.996 4.350 0.004 0.000 0.309 499 T C -1.074 173.535 174.700 -0.152 0.000 1.208 499 T CA -0.001 61.945 62.100 -0.257 0.000 1.016 499 T CB 1.280 70.031 68.868 -0.194 0.000 1.192 499 T HN 0.831 nan 8.240 nan 0.000 0.491 500 F N 2.720 122.684 119.950 0.023 0.000 2.662 500 F HA 0.417 4.946 4.527 0.003 0.000 0.365 500 F C 1.094 176.906 175.800 0.021 0.000 1.222 500 F CA -1.076 56.935 58.000 0.019 0.000 1.315 500 F CB -2.177 36.832 39.000 0.015 0.000 1.711 500 F HN 0.698 nan 8.300 nan 0.000 0.651 501 T N 0.000 114.672 114.554 0.196 0.000 3.816 501 T HA 0.000 4.352 4.350 0.004 0.000 0.228 501 T CA 0.000 62.185 62.100 0.141 0.000 1.349 501 T CB 0.000 68.933 68.868 0.109 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658