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_D 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 1.956 122.356 120.400 -0.000 0.000 2.396 2 D HA 0.071 4.710 4.640 -0.001 0.000 0.255 2 D C 1.485 177.785 176.300 -0.000 0.000 1.224 2 D CA 0.713 54.713 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 -0.241 120.258 120.500 -0.000 0.000 3.682 3 R HA -0.256 4.083 4.340 -0.001 0.000 0.519 3 R C 0.313 176.612 176.300 -0.002 0.000 0.241 3 R CA 1.053 57.153 56.100 -0.001 0.000 1.619 3 R CB -1.629 28.670 30.300 -0.002 0.000 0.923 3 R HN 0.276 nan 8.270 nan 0.000 0.598 4 E N 3.172 123.369 120.200 -0.004 0.000 2.328 4 E HA 0.102 4.451 4.350 -0.001 0.000 0.265 4 E C -0.304 176.291 176.600 -0.008 0.000 1.057 4 E CA 0.656 57.052 56.400 -0.007 0.000 0.916 4 E CB -0.048 29.647 29.700 -0.009 0.000 0.993 4 E HN 0.460 nan 8.360 nan 0.000 0.446 5 D N 3.088 123.483 120.400 -0.007 0.000 2.826 5 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 5 D C -1.389 174.912 176.300 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 1.353 121.756 120.400 0.004 0.000 2.621 6 D HA 0.327 4.966 4.640 -0.001 0.000 0.274 6 D C -2.470 173.840 176.300 0.015 0.000 1.215 6 D CA -1.189 52.816 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 0.025 177.365 177.300 0.067 0.000 1.230 7 P CA -0.502 62.614 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 1.856 120.594 118.700 0.064 0.000 2.406 8 N HA -0.025 4.714 4.740 -0.001 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 3.907 123.881 119.950 0.040 0.000 2.141 9 F HA -0.323 4.204 4.527 -0.001 0.000 0.300 9 F C 1.492 177.338 175.800 0.078 0.000 1.079 9 F CA 1.246 59.279 58.000 0.056 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 -0.043 0.000 2.163 10 F HA -0.104 4.423 4.527 -0.001 0.000 0.297 10 F C 2.194 177.934 175.800 -0.101 0.000 1.094 10 F CA 1.605 59.529 58.000 -0.126 0.000 1.290 10 F CB -0.480 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 -0.201 120.150 120.400 -0.082 0.000 2.148 11 K HA -0.185 4.135 4.320 -0.001 0.000 0.204 11 K C 2.133 178.558 176.600 -0.291 0.000 1.050 11 K CA 1.514 57.695 56.287 -0.176 0.000 0.942 11 K CB -0.266 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 4.270 4.480 -0.001 0.000 0.259 12 M C 1.952 177.782 176.300 -0.783 0.000 1.073 12 M CA 1.780 56.790 55.300 -0.482 0.000 1.103 12 M CB -0.143 32.299 32.600 -0.263 0.000 1.284 12 M HN -0.085 nan 8.290 nan 0.000 0.420 13 V N 0.673 120.288 119.914 -0.499 0.000 2.380 13 V HA -0.306 3.814 4.120 -0.001 0.000 0.251 13 V C 2.224 178.199 176.094 -0.199 0.000 1.063 13 V CA 2.388 64.581 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 0.604 nan 8.190 nan 0.000 0.455 14 E N 0.116 120.069 120.200 -0.412 0.000 2.077 14 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 14 E C 2.318 178.819 176.600 -0.165 0.000 0.989 14 E CA 1.274 57.470 56.400 -0.339 0.000 0.800 14 E CB -0.435 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 0.315 108.943 108.800 -0.286 0.000 2.453 15 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.215 15 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.215 15 G C 1.323 176.092 174.900 -0.218 0.000 1.201 15 G CA 0.741 45.690 45.100 -0.251 0.000 0.784 15 G HN 0.276 nan 8.290 nan 0.000 0.545 16 F N -0.054 119.706 119.950 -0.317 0.000 2.085 16 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 16 F C 2.357 177.636 175.800 -0.868 0.000 1.096 16 F CA 1.262 58.878 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 -0.277 4.249 4.527 -0.001 0.000 0.299 17 F C 2.123 177.811 175.800 -0.186 0.000 1.103 17 F CA 1.924 59.776 58.000 -0.248 0.000 1.228 17 F CB -0.545 38.357 39.000 -0.164 0.000 0.984 17 F HN -0.107 nan 8.300 nan 0.000 0.477 18 D N 0.528 120.936 120.400 0.013 0.000 2.104 18 D HA -0.226 4.413 4.640 -0.001 0.000 0.194 18 D C 2.332 178.523 176.300 -0.181 0.000 0.994 18 D CA 1.928 55.894 54.000 -0.058 0.000 0.830 18 D CB -0.552 40.246 40.800 -0.004 0.000 0.959 18 D HN 0.502 nan 8.370 nan 0.000 0.452 19 R N 0.507 120.898 120.500 -0.181 0.000 2.105 19 R HA -0.044 4.295 4.340 -0.001 0.000 0.239 19 R C 2.369 178.535 176.300 -0.223 0.000 1.135 19 R CA 1.603 57.601 56.100 -0.170 0.000 0.967 19 R CB -1.069 29.155 30.300 -0.126 0.000 0.861 19 R HN 0.147 nan 8.270 nan 0.000 0.442 20 G N 1.090 109.719 108.800 -0.285 0.000 2.408 20 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 20 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 20 G C 1.688 176.366 174.900 -0.371 0.000 1.150 20 G CA 0.585 45.507 45.100 -0.296 0.000 0.776 20 G HN 0.471 nan 8.290 nan 0.000 0.542 21 A N 0.615 123.161 122.820 -0.456 0.000 2.076 21 A HA 0.052 4.372 4.320 -0.001 0.000 0.220 21 A C 2.628 180.050 177.584 -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 18.431 19.000 -0.405 0.000 0.801 21 A HN 0.319 nan 8.150 nan 0.000 0.455 22 S N -0.267 115.294 115.700 -0.231 0.000 2.336 22 S HA 0.017 4.487 4.470 -0.001 0.000 0.216 22 S C 1.665 176.148 174.600 -0.195 0.000 1.032 22 S CA 1.097 59.194 58.200 -0.172 0.000 0.973 22 S CB -0.417 62.704 63.200 -0.133 0.000 0.888 22 S HN 0.558 nan 8.310 nan 0.000 0.455 23 I N 2.189 122.604 120.570 -0.259 0.000 2.800 23 I HA -0.127 4.042 4.170 -0.001 0.000 0.266 23 I C 1.828 177.663 176.117 -0.471 0.000 1.249 23 I CA 0.755 61.831 61.300 -0.373 0.000 1.458 23 I CB -0.313 37.384 38.000 -0.505 0.000 1.093 23 I HN 0.253 nan 8.210 nan 0.000 0.466 24 V N -3.465 116.240 119.914 -0.349 0.000 3.219 24 V HA 0.068 4.187 4.120 -0.001 0.000 0.240 24 V C 2.070 178.041 176.094 -0.203 0.000 1.222 24 V CA 0.431 62.566 62.300 -0.276 0.000 1.181 24 V CB -0.359 31.288 31.823 -0.294 0.000 0.941 24 V HN 0.299 nan 8.190 nan 0.000 0.471 25 E N 1.245 121.318 120.200 -0.212 0.000 2.257 25 E HA -0.434 3.915 4.350 -0.001 0.000 0.229 25 E C 1.848 178.365 176.600 -0.139 0.000 1.089 25 E CA 2.773 59.063 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 -0.029 120.318 120.400 -0.088 0.000 2.120 26 D HA -0.222 4.418 4.640 -0.001 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 -0.166 4.154 4.320 -0.001 0.000 0.206 27 K C 2.456 179.023 176.600 -0.055 0.000 1.047 27 K CA 0.756 57.035 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 4.144 4.340 -0.001 0.000 0.208 28 L C 2.404 179.205 176.870 -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 -0.179 119.680 119.914 -0.091 0.000 2.407 29 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 29 V C 2.409 178.508 176.094 0.009 0.000 1.055 29 V CA 1.862 64.152 62.300 -0.017 0.000 1.049 29 V CB -0.599 31.211 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 4.071 4.350 -0.001 0.000 0.197 30 E C 1.926 178.542 176.600 0.028 0.000 1.002 30 E CA 1.893 58.300 56.400 0.012 0.000 0.840 30 E CB -0.254 29.451 29.700 0.009 0.000 0.786 30 E HN 0.575 nan 8.360 nan 0.000 0.469 31 D N 0.944 121.363 120.400 0.032 0.000 2.157 31 D HA -0.208 4.431 4.640 -0.001 0.000 0.191 31 D C 0.972 177.313 176.300 0.068 0.000 1.004 31 D CA 0.588 54.618 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 1.072 122.348 121.223 0.088 0.000 2.667 32 L HA -0.069 4.270 4.340 -0.001 0.000 0.278 32 L C 0.646 177.559 176.870 0.072 0.000 1.217 32 L CA 0.545 55.450 54.840 0.109 0.000 0.935 32 L CB 0.331 42.470 42.059 0.133 0.000 1.193 32 L HN -0.191 nan 8.230 nan 0.000 0.493 33 K N 2.252 122.691 120.400 0.064 0.000 2.438 33 K HA 0.139 4.458 4.320 -0.001 0.000 0.206 33 K C 0.233 176.859 176.600 0.042 0.000 1.081 33 K CA 0.587 56.902 56.287 0.047 0.000 1.053 33 K CB -0.117 32.407 32.500 0.040 0.000 0.908 33 K HN 0.829 nan 8.250 nan 0.000 0.556 34 T N 1.308 115.892 114.554 0.049 0.000 2.561 34 T HA -0.060 4.289 4.350 -0.001 0.000 0.245 34 T C 1.159 175.880 174.700 0.035 0.000 1.071 34 T CA -0.004 62.122 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 3.034 123.551 120.500 0.029 0.000 2.888 35 R HA -0.276 4.063 4.340 -0.001 0.000 0.406 35 R C 1.173 177.488 176.300 0.024 0.000 0.618 35 R CA 2.131 58.245 56.100 0.025 0.000 0.883 35 R CB -1.316 28.997 30.300 0.022 0.000 0.605 35 R HN 1.036 nan 8.270 nan 0.000 0.392 36 Q N 1.783 121.597 119.800 0.022 0.000 2.520 36 Q HA 0.070 4.409 4.340 -0.001 0.000 0.320 36 Q C 0.098 176.112 176.000 0.024 0.000 1.104 36 Q CA 0.831 56.647 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 1.382 115.950 114.554 0.023 0.000 2.661 37 T HA 0.252 4.601 4.350 -0.001 0.000 0.274 37 T C -1.270 173.443 174.700 0.021 0.000 2.041 37 T CA 0.235 62.350 62.100 0.024 0.000 0.941 37 T CB 0.753 69.639 68.868 0.030 0.000 2.190 37 T HN 0.771 nan 8.240 nan 0.000 0.426 38 Q N -0.085 119.727 119.800 0.021 0.000 1.534 38 Q HA 0.447 4.786 4.340 -0.001 0.000 0.144 38 Q C -0.150 175.861 176.000 0.018 0.000 0.430 38 Q CA -0.497 55.316 55.803 0.017 0.000 0.749 38 Q CB 0.219 28.966 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 4.534 4.350 -0.001 0.000 0.208 39 E C 0.660 177.272 176.600 0.021 0.000 0.997 39 E CA -0.013 56.397 56.400 0.016 0.000 1.020 39 E CB 0.967 30.673 29.700 0.011 0.000 1.052 39 E HN 0.250 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 4.310 4.340 -0.001 0.000 0.201 40 Q C 1.714 177.738 176.000 0.040 0.000 0.972 40 Q CA 1.296 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 -0.395 120.029 120.400 0.041 0.000 2.074 41 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 41 K C 2.134 178.766 176.600 0.053 0.000 1.048 41 K CA 1.399 57.718 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 4.238 4.340 -0.001 0.000 0.234 42 R C 2.034 178.353 176.300 0.032 0.000 1.136 42 R CA 1.529 57.641 56.100 0.019 0.000 0.935 42 R CB -0.538 29.767 30.300 0.008 0.000 0.842 42 R HN 0.353 nan 8.270 nan 0.000 0.430 43 N N 0.683 119.404 118.700 0.035 0.000 2.094 43 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 43 N C 1.874 177.420 175.510 0.059 0.000 1.023 43 N CA 1.116 54.190 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 0.291 nan 8.380 nan 0.000 0.426 44 R N 1.266 121.811 120.500 0.074 0.000 2.070 44 R HA -0.064 4.275 4.340 -0.001 0.000 0.232 44 R C 2.091 178.488 176.300 0.163 0.000 1.138 44 R CA 1.255 57.417 56.100 0.104 0.000 0.936 44 R CB -0.352 30.014 30.300 0.109 0.000 0.839 44 R HN -0.062 nan 8.270 nan 0.000 0.429 45 V N 1.557 121.575 119.914 0.173 0.000 2.660 45 V HA -0.243 3.877 4.120 -0.001 0.000 0.257 45 V C 2.400 178.568 176.094 0.123 0.000 1.088 45 V CA 1.642 64.050 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 0.332 nan 8.190 nan 0.000 0.481 46 R N 0.105 120.657 120.500 0.086 0.000 2.140 46 R HA 0.093 4.432 4.340 -0.001 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 -1.045 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 1.281 110.130 108.800 0.081 0.000 2.414 47 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.215 47 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.215 47 G C 1.611 176.548 174.900 0.062 0.000 1.188 47 G CA 0.337 45.473 45.100 0.060 0.000 0.783 47 G HN 0.171 nan 8.290 nan 0.000 0.537 48 I N 0.701 121.336 120.570 0.108 0.000 2.145 48 I HA -0.216 3.953 4.170 -0.001 0.000 0.244 48 I C 2.646 178.801 176.117 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 37.832 38.000 0.205 0.000 1.033 48 I HN 0.117 nan 8.210 nan 0.000 0.410 49 L N 0.056 121.392 121.223 0.188 0.000 2.362 49 L HA -0.162 4.177 4.340 -0.001 0.000 0.219 49 L C 2.676 179.617 176.870 0.118 0.000 1.134 49 L CA 0.901 55.891 54.840 0.250 0.000 0.807 49 L CB -0.553 41.687 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 4.305 4.340 -0.001 0.000 0.220 50 R C 2.239 178.503 176.300 -0.061 0.000 1.091 50 R CA 0.859 56.961 56.100 0.003 0.000 0.986 50 R CB 0.033 30.343 30.300 0.017 0.000 0.888 50 R HN 0.280 nan 8.270 nan 0.000 0.444 51 I N 0.612 121.128 120.570 -0.089 0.000 2.546 51 I HA -0.221 3.948 4.170 -0.001 0.000 0.255 51 I C 1.882 177.844 176.117 -0.259 0.000 1.163 51 I CA 0.953 62.168 61.300 -0.143 0.000 1.457 51 I CB 0.013 37.939 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 -0.222 3.947 4.170 -0.001 0.000 0.243 52 I C 2.423 178.403 176.117 -0.228 0.000 1.094 52 I CA 1.009 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 4.160 4.320 -0.001 0.000 0.218 53 K C -1.525 175.129 176.600 0.090 0.000 1.054 53 K CA 1.308 57.444 56.287 -0.250 0.000 0.941 53 K CB -1.530 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 -0.099 63.022 63.100 0.034 0.000 0.793 54 P CB 0.819 32.495 31.700 -0.039 0.000 0.977 55 C N 2.831 121.982 119.300 -0.249 0.000 2.593 55 C HA 0.092 4.551 4.460 -0.001 0.000 0.409 55 C C 2.257 177.082 174.990 -0.275 0.000 1.304 55 C CA -0.234 58.597 59.018 -0.312 0.000 2.007 55 C CB -1.096 26.552 27.740 -0.155 0.000 2.614 55 C HN 0.595 nan 8.230 nan 0.000 0.585 56 N N 1.101 119.617 118.700 -0.307 0.000 2.051 56 N HA -0.034 4.706 4.740 -0.001 0.000 0.192 56 N C 0.363 175.629 175.510 -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 38.103 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 5.088 4.556 -0.001 0.000 0.357 57 H C -0.937 174.566 175.328 0.292 0.000 1.106 57 H CA -0.640 55.535 56.048 0.213 0.000 1.193 57 H CB 2.240 32.186 29.762 0.307 0.000 1.594 57 H HN -0.227 nan 8.280 nan 0.000 0.526 58 V N 4.161 124.260 119.914 0.308 0.000 2.569 58 V HA 0.138 4.257 4.120 -0.001 0.000 0.301 58 V C -0.589 175.505 176.094 0.001 0.000 1.044 58 V CA -0.694 61.706 62.300 0.166 0.000 0.874 58 V CB 2.386 34.251 31.823 0.070 0.000 1.002 58 V HN 0.436 nan 8.190 nan 0.000 0.424 59 L N 4.653 125.681 121.223 -0.325 0.000 2.307 59 L HA 0.773 5.112 4.340 -0.001 0.000 0.284 59 L C 0.050 176.780 176.870 -0.234 0.000 1.023 59 L CA 0.532 55.067 54.840 -0.507 0.000 0.810 59 L CB 2.082 43.327 42.059 -1.356 0.000 1.231 59 L HN 0.659 nan 8.230 nan 0.000 0.423 60 S N 5.965 121.570 115.700 -0.158 0.000 2.566 60 S HA 0.697 5.166 4.470 -0.001 0.000 0.324 60 S C -0.605 173.855 174.600 -0.234 0.000 1.081 60 S CA -0.573 57.486 58.200 -0.233 0.000 1.105 60 S CB 0.867 64.022 63.200 -0.076 0.000 0.981 60 S HN 0.398 nan 8.310 nan 0.000 0.464 61 L N 1.930 123.000 121.223 -0.256 0.000 2.358 61 L HA 0.834 5.173 4.340 -0.001 0.000 0.268 61 L C 0.416 177.203 176.870 -0.139 0.000 1.032 61 L CA -0.271 54.525 54.840 -0.073 0.000 0.805 61 L CB 1.396 43.559 42.059 0.174 0.000 1.253 61 L HN 0.680 nan 8.230 nan 0.000 0.452 62 S N 1.075 116.758 115.700 -0.027 0.000 2.652 62 S HA 0.766 5.236 4.470 -0.001 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 0.271 63.411 63.200 -0.100 0.000 1.094 62 S HN 0.479 nan 8.310 nan 0.000 0.471 63 F N 2.466 122.402 119.950 -0.023 0.000 2.631 63 F HA 0.899 5.426 4.527 -0.001 0.000 0.308 63 F C -3.105 172.719 175.800 0.041 0.000 1.097 63 F CA -2.221 55.784 58.000 0.010 0.000 0.952 63 F CB 1.098 40.116 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 -1.192 176.384 177.300 0.461 0.000 1.258 64 P CA -0.261 63.035 63.100 0.327 0.000 0.824 64 P CB 2.433 34.303 31.700 0.282 0.000 1.038 65 I N -2.417 118.386 120.570 0.388 0.000 2.752 65 I HA 0.561 4.731 4.170 -0.001 0.000 0.295 65 I C -0.560 175.574 176.117 0.029 0.000 1.219 65 I CA -1.337 60.106 61.300 0.238 0.000 1.030 65 I CB 2.618 40.713 38.000 0.158 0.000 1.259 65 I HN 0.101 nan 8.210 nan 0.000 0.423 66 R N 3.966 124.274 120.500 -0.321 0.000 2.235 66 R HA 0.406 4.745 4.340 -0.001 0.000 0.338 66 R C -0.246 175.831 176.300 -0.372 0.000 1.087 66 R CA -0.810 54.823 56.100 -0.778 0.000 0.948 66 R CB 0.526 30.050 30.300 -1.293 0.000 1.099 66 R HN 0.576 nan 8.270 nan 0.000 0.483 67 R N 2.217 122.572 120.500 -0.242 0.000 2.619 67 R HA -0.120 4.219 4.340 -0.001 0.000 0.268 67 R C 0.649 176.855 176.300 -0.157 0.000 0.990 67 R CA 0.316 56.342 56.100 -0.124 0.000 1.092 67 R CB 0.355 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 1.305 121.645 120.400 -0.100 0.000 2.192 68 D HA -0.186 4.453 4.640 -0.001 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 40.681 40.800 -0.059 0.000 0.936 68 D HN 0.600 nan 8.370 nan 0.000 0.447 69 D N -0.336 120.004 120.400 -0.100 0.000 2.435 69 D HA 0.168 4.807 4.640 -0.001 0.000 0.230 69 D C 1.487 177.713 176.300 -0.123 0.000 1.215 69 D CA 0.422 54.366 54.000 -0.092 0.000 0.947 69 D CB 0.498 41.253 40.800 -0.074 0.000 1.048 69 D HN 0.200 nan 8.370 nan 0.000 0.512 70 G N 4.159 112.872 108.800 -0.145 0.000 3.410 70 G HA2 -0.477 3.482 3.960 -0.001 0.000 0.391 70 G HA3 -0.477 3.482 3.960 -0.001 0.000 0.391 70 G C 0.672 175.389 174.900 -0.306 0.000 2.137 70 G CA 1.747 46.731 45.100 -0.194 0.000 2.420 70 G HN 1.086 nan 8.290 nan 0.000 0.917 71 S N 0.401 115.992 115.700 -0.183 0.000 3.129 71 S HA 0.020 4.490 4.470 -0.001 0.000 0.371 71 S C 0.045 174.517 174.600 -0.213 0.000 1.196 71 S CA 0.664 58.787 58.200 -0.128 0.000 0.989 71 S CB 0.003 63.167 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 5.186 4.660 -0.001 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 1.928 122.303 120.200 0.293 0.000 2.287 73 E HA 0.273 4.622 4.350 -0.001 0.000 0.274 73 E C -1.577 175.093 176.600 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 5.623 125.567 119.914 0.051 0.000 2.686 74 V HA 0.298 4.417 4.120 -0.001 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 32.703 31.823 -0.036 0.000 0.984 74 V HN 0.589 nan 8.190 nan 0.000 0.482 75 I N 3.575 123.921 120.570 -0.373 0.000 2.689 75 I HA 0.461 4.630 4.170 -0.001 0.000 0.299 75 I C -0.133 175.636 176.117 -0.579 0.000 1.059 75 I CA -0.700 60.276 61.300 -0.540 0.000 1.055 75 I CB 2.359 39.862 38.000 -0.828 0.000 1.243 75 I HN 0.589 nan 8.210 nan 0.000 0.425 76 E N 2.810 122.758 120.200 -0.420 0.000 2.191 76 E HA 0.615 4.964 4.350 -0.001 0.000 0.278 76 E C -0.361 175.994 176.600 -0.408 0.000 0.972 76 E CA -0.472 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 1.976 110.486 108.800 -0.483 0.000 2.696 77 G HA2 0.571 4.531 3.960 -0.001 0.000 0.295 77 G HA3 0.571 4.531 3.960 -0.001 0.000 0.295 77 G C -1.808 172.818 174.900 -0.457 0.000 1.398 77 G CA -0.398 44.537 45.100 -0.276 0.000 0.920 77 G HN 0.356 nan 8.290 nan 0.000 0.492 78 Y N -0.562 119.855 120.300 0.195 0.000 2.562 78 Y HA 0.798 5.347 4.550 -0.001 0.000 0.345 78 Y C 0.015 176.037 175.900 0.204 0.000 1.045 78 Y CA -1.145 57.035 58.100 0.133 0.000 1.028 78 Y CB 3.040 41.543 38.460 0.071 0.000 1.297 78 Y HN 0.634 nan 8.280 nan 0.000 0.463 79 R N 1.557 122.194 120.500 0.228 0.000 2.605 79 R HA 0.798 5.137 4.340 -0.001 0.000 0.291 79 R C -1.996 174.433 176.300 0.215 0.000 1.226 79 R CA -0.350 55.880 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 3.857 126.823 122.820 0.243 0.000 2.276 80 A HA 0.490 4.809 4.320 -0.001 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 1.334 121.335 119.800 0.335 0.000 2.431 81 Q HA 0.200 4.539 4.340 -0.001 0.000 0.249 81 Q C 0.371 176.478 176.000 0.178 0.000 1.025 81 Q CA -0.294 55.673 55.803 0.275 0.000 0.835 81 Q CB 1.026 29.955 28.738 0.318 0.000 1.207 81 Q HN 1.010 nan 8.270 nan 0.000 0.490 82 H N 1.496 120.596 119.070 0.050 0.000 2.299 82 H HA 0.034 4.589 4.556 -0.001 0.000 0.302 82 H C 0.222 175.492 175.328 -0.097 0.000 1.078 82 H CA 1.438 57.474 56.048 -0.020 0.000 1.323 82 H CB 0.657 30.400 29.762 -0.032 0.000 1.381 82 H HN 0.412 nan 8.280 nan 0.000 0.498 83 S N -1.980 113.752 115.700 0.054 0.000 2.618 83 S HA 0.313 4.783 4.470 -0.001 0.000 0.277 83 S C -0.798 173.822 174.600 0.033 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 0.521 nan 8.310 nan 0.000 0.474 84 H N 1.516 120.610 119.070 0.040 0.000 3.233 84 H HA 0.155 4.711 4.556 -0.001 0.000 0.263 84 H C 1.530 176.814 175.328 -0.074 0.000 1.168 84 H CA 0.555 56.596 56.048 -0.011 0.000 1.159 84 H CB 0.113 29.861 29.762 -0.022 0.000 1.593 84 H HN 0.654 nan 8.280 nan 0.000 0.580 85 Q N 0.793 120.564 119.800 -0.049 0.000 2.344 85 Q HA -0.158 4.181 4.340 -0.001 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 0.006 28.557 28.738 -0.312 0.000 0.915 85 Q HN -0.088 nan 8.270 nan 0.000 0.438 86 R N -0.221 120.297 120.500 0.031 0.000 2.538 86 R HA 0.273 4.612 4.340 -0.001 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 -0.024 114.584 114.554 0.090 0.000 2.590 87 T HA 0.112 4.461 4.350 -0.001 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 -0.899 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 0.234 nan 4.420 nan 0.000 0.254 88 P C -0.301 176.928 177.300 -0.119 0.000 1.186 88 P CA -0.443 62.593 63.100 -0.108 0.000 0.868 88 P CB -0.536 31.030 31.700 -0.223 0.000 0.856 89 C N 4.984 124.241 119.300 -0.072 0.000 2.657 89 C HA 0.316 4.775 4.460 -0.001 0.000 0.404 89 C C 0.918 175.836 174.990 -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 0.435 120.810 120.400 -0.042 0.000 2.498 90 K HA 0.680 4.999 4.320 -0.001 0.000 0.254 90 K C -0.490 176.121 176.600 0.017 0.000 0.933 90 K CA -0.189 56.053 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 0.399 109.208 108.800 0.015 0.000 2.442 91 G HA2 0.419 4.378 3.960 -0.001 0.000 0.296 91 G HA3 0.419 4.378 3.960 -0.001 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 0.641 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 4.513 3.960 -0.001 0.000 0.275 92 G HA3 0.554 4.513 3.960 -0.001 0.000 0.275 92 G C -0.090 174.877 174.900 0.112 0.000 1.196 92 G CA -0.710 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 0.725 121.363 120.570 0.113 0.000 2.328 93 I HA 0.279 4.448 4.170 -0.001 0.000 0.287 93 I C 0.530 176.743 176.117 0.161 0.000 1.012 93 I CA -0.523 60.901 61.300 0.207 0.000 1.195 93 I CB 1.286 39.452 38.000 0.277 0.000 1.350 93 I HN 0.376 nan 8.210 nan 0.000 0.464 94 R N 6.000 126.631 120.500 0.218 0.000 2.254 94 R HA 0.291 4.630 4.340 -0.001 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 0.663 31.058 30.300 0.159 0.000 1.050 94 R HN 0.353 nan 8.270 nan 0.000 0.456 95 Y N 3.063 123.374 120.300 0.019 0.000 2.491 95 Y HA 0.299 4.849 4.550 -0.001 0.000 0.334 95 Y C -0.282 175.620 175.900 0.005 0.000 0.969 95 Y CA -0.804 57.290 58.100 -0.011 0.000 1.241 95 Y CB 1.313 39.768 38.460 -0.009 0.000 1.105 95 Y HN 0.703 nan 8.280 nan 0.000 0.503 96 S N -0.949 114.820 115.700 0.115 0.000 2.543 96 S HA 0.195 4.664 4.470 -0.001 0.000 0.274 96 S C 0.517 175.138 174.600 0.035 0.000 1.149 96 S CA -0.321 57.924 58.200 0.076 0.000 0.866 96 S CB 1.166 64.410 63.200 0.073 0.000 1.111 96 S HN 0.512 nan 8.310 nan 0.000 0.457 97 T N -1.662 112.913 114.554 0.034 0.000 3.051 97 T HA 0.028 4.377 4.350 -0.001 0.000 0.269 97 T C 0.483 175.194 174.700 0.019 0.000 1.127 97 T CA 1.550 63.664 62.100 0.023 0.000 1.107 97 T CB -0.708 68.178 68.868 0.031 0.000 0.898 97 T HN 0.559 nan 8.240 nan 0.000 0.517 98 D N 1.505 121.917 120.400 0.020 0.000 2.349 98 D HA 0.138 4.777 4.640 -0.001 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 0.090 40.890 40.800 -0.000 0.000 0.906 98 D HN 0.596 nan 8.370 nan 0.000 0.528 99 V N -0.834 119.091 119.914 0.018 0.000 3.096 99 V HA 0.560 4.679 4.120 -0.001 0.000 0.306 99 V C 0.241 176.296 176.094 -0.065 0.000 1.088 99 V CA -0.524 61.782 62.300 0.009 0.000 1.129 99 V CB 1.197 33.054 31.823 0.057 0.000 1.014 99 V HN 0.157 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 4.826 4.470 -0.001 0.000 0.270 100 S C -0.018 174.236 174.600 -0.578 0.000 1.131 100 S CA 0.033 58.007 58.200 -0.378 0.000 0.826 100 S CB 1.009 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 1.022 120.482 119.914 -0.758 0.000 2.392 101 V HA -0.162 3.957 4.120 -0.001 0.000 0.249 101 V C 1.891 177.854 176.094 -0.219 0.000 1.059 101 V CA 2.515 64.496 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 -1.151 119.173 120.400 -0.127 0.000 2.149 102 D HA -0.152 4.487 4.640 -0.001 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 0.127 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 0.862 121.146 120.200 0.140 0.000 2.031 103 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 103 E C 2.269 179.037 176.600 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 1.466 121.448 119.914 0.113 0.000 2.287 104 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 104 V C 2.397 178.557 176.094 0.110 0.000 1.053 104 V CA 2.139 64.508 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 4.106 4.320 -0.001 0.000 0.209 105 K C 2.254 179.003 176.600 0.247 0.000 1.048 105 K CA 1.710 58.013 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 0.918 123.879 122.820 0.235 0.000 1.840 106 A HA -0.130 4.189 4.320 -0.001 0.000 0.214 106 A C 1.997 179.511 177.584 -0.117 0.000 1.198 106 A CA 1.062 53.087 52.037 -0.020 0.000 0.608 106 A CB -0.642 17.912 19.000 -0.743 0.000 0.839 106 A HN 0.133 nan 8.150 nan 0.000 0.443 107 L N -0.167 121.045 121.223 -0.019 0.000 2.137 107 L HA -0.236 4.103 4.340 -0.001 0.000 0.213 107 L C 2.833 179.741 176.870 0.063 0.000 1.085 107 L CA 1.885 56.792 54.840 0.111 0.000 0.760 107 L CB -0.964 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 -1.283 121.580 122.820 0.071 0.000 1.854 108 A HA -0.183 4.136 4.320 -0.001 0.000 0.214 108 A C 2.491 180.019 177.584 -0.094 0.000 1.192 108 A CA 1.854 53.928 52.037 0.061 0.000 0.611 108 A CB -0.998 18.087 19.000 0.141 0.000 0.832 108 A HN 0.526 nan 8.150 nan 0.000 0.442 109 S N 0.336 115.925 115.700 -0.186 0.000 2.359 109 S HA -0.173 4.296 4.470 -0.001 0.000 0.224 109 S C 1.904 176.148 174.600 -0.592 0.000 1.035 109 S CA 1.628 59.353 58.200 -0.790 0.000 1.018 109 S CB -0.931 61.972 63.200 -0.495 0.000 0.876 109 S HN 0.415 nan 8.310 nan 0.000 0.448 110 L N 0.092 121.205 121.223 -0.184 0.000 2.189 110 L HA -0.106 4.233 4.340 -0.001 0.000 0.214 110 L C 2.834 179.653 176.870 -0.086 0.000 1.097 110 L CA 1.111 55.936 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 -1.064 118.461 119.600 -0.125 0.000 2.156 111 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 111 M C 2.572 178.800 176.300 -0.118 0.000 1.067 111 M CA 2.196 57.452 55.300 -0.074 0.000 1.131 111 M CB -1.336 31.253 32.600 -0.020 0.000 1.368 111 M HN 0.345 nan 8.290 nan 0.000 0.416 112 T N -0.554 113.835 114.554 -0.275 0.000 2.777 112 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 112 T C 1.769 176.347 174.700 -0.204 0.000 1.040 112 T CA 1.285 63.234 62.100 -0.253 0.000 1.141 112 T CB -0.401 68.297 68.868 -0.283 0.000 0.868 112 T HN 0.425 nan 8.240 nan 0.000 0.444 113 Y N 1.012 121.258 120.300 -0.090 0.000 2.337 113 Y HA 0.207 4.757 4.550 -0.001 0.000 0.293 113 Y C 2.760 178.579 175.900 -0.135 0.000 1.123 113 Y CA 0.824 58.847 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 0.480 120.884 120.400 0.007 0.000 1.991 114 K HA -0.205 4.115 4.320 -0.001 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 31.930 32.500 -0.011 0.000 0.717 114 K HN 0.313 nan 8.250 nan 0.000 0.441 115 C N 0.641 119.923 119.300 -0.030 0.000 2.410 115 C HA -0.063 4.397 4.460 -0.001 0.000 0.281 115 C C 2.837 177.788 174.990 -0.065 0.000 1.318 115 C CA 0.641 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 0.441 123.254 122.820 -0.012 0.000 1.845 116 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 116 A C 2.325 179.907 177.584 -0.004 0.000 1.195 116 A CA 2.064 54.108 52.037 0.012 0.000 0.616 116 A CB -0.956 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 -0.138 119.777 119.914 0.002 0.000 2.317 117 V HA -0.242 3.878 4.120 -0.001 0.000 0.251 117 V C 2.126 178.229 176.094 0.014 0.000 1.065 117 V CA 2.179 64.484 62.300 0.009 0.000 1.049 117 V CB -0.519 31.322 31.823 0.031 0.000 0.651 117 V HN 0.375 nan 8.190 nan 0.000 0.450 118 V N -0.432 119.480 119.914 -0.004 0.000 3.514 118 V HA 0.152 4.271 4.120 -0.001 0.000 0.301 118 V C 0.471 176.509 176.094 -0.092 0.000 1.346 118 V CA 0.246 62.529 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 0.183 120.525 120.400 -0.097 0.000 2.708 119 D HA -0.142 4.497 4.640 -0.001 0.000 0.236 119 D C -0.151 175.989 176.300 -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 1.826 121.517 119.914 -0.373 0.000 2.328 120 V HA 0.255 4.375 4.120 -0.001 0.000 0.278 120 V C -1.488 174.173 176.094 -0.723 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 0.078 nan 4.420 nan 0.000 0.238 121 P C -0.632 176.494 177.300 -0.291 0.000 1.649 121 P CA 0.629 63.456 63.100 -0.456 0.000 0.960 121 P CB -0.596 30.933 31.700 -0.285 0.000 1.911 122 F N -0.432 119.473 119.950 -0.076 0.000 2.588 122 F HA 0.570 5.096 4.527 -0.001 0.000 0.314 122 F C 1.262 177.058 175.800 -0.007 0.000 1.069 122 F CA -1.408 56.577 58.000 -0.026 0.000 0.931 122 F CB 2.119 41.105 39.000 -0.025 0.000 1.260 122 F HN -0.029 nan 8.300 nan 0.000 0.465 123 G N 0.213 109.156 108.800 0.238 0.000 2.547 123 G HA2 0.499 4.458 3.960 -0.001 0.000 0.291 123 G HA3 0.499 4.458 3.960 -0.001 0.000 0.291 123 G C -0.323 174.657 174.900 0.134 0.000 1.211 123 G CA -0.533 44.666 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 0.746 4.705 3.960 -0.001 0.000 0.303 124 G HA3 0.746 4.705 3.960 -0.001 0.000 0.303 124 G C -0.377 174.584 174.900 0.102 0.000 1.166 124 G CA 0.401 45.526 45.100 0.042 0.000 0.884 124 G HN 1.447 nan 8.290 nan 0.000 0.514 125 A N 0.495 123.368 122.820 0.088 0.000 2.601 125 A HA 0.855 5.174 4.320 -0.001 0.000 0.291 125 A C -1.069 176.587 177.584 0.119 0.000 1.075 125 A CA -0.720 51.393 52.037 0.128 0.000 0.671 125 A CB 2.184 21.254 19.000 0.117 0.000 1.277 125 A HN 0.854 nan 8.150 nan 0.000 0.417 126 K N -0.676 119.817 120.400 0.155 0.000 2.562 126 K HA 0.781 5.100 4.320 -0.001 0.000 0.267 126 K C -1.092 175.633 176.600 0.209 0.000 0.938 126 K CA 0.508 56.891 56.287 0.160 0.000 0.840 126 K CB 2.089 34.678 32.500 0.148 0.000 1.390 126 K HN 1.796 nan 8.250 nan 0.000 0.428 127 A N 0.985 123.946 122.820 0.236 0.000 2.384 127 A HA 0.923 5.243 4.320 -0.001 0.000 0.312 127 A C -0.772 177.005 177.584 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 21.086 19.000 0.427 0.000 1.307 127 A HN 0.773 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 4.504 3.960 -0.001 0.000 0.285 128 G HA3 0.544 4.504 3.960 -0.001 0.000 0.285 128 G C -1.228 173.723 174.900 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 4.568 4.120 -0.001 0.000 0.295 129 V C 0.674 176.608 176.094 -0.266 0.000 1.053 129 V CA -0.673 61.331 62.300 -0.492 0.000 0.987 129 V CB 2.013 33.208 31.823 -1.047 0.000 1.006 129 V HN 0.606 nan 8.190 nan 0.000 0.472 130 K N 4.832 125.093 120.400 -0.231 0.000 2.778 130 K HA 0.377 4.697 4.320 -0.001 0.000 0.238 130 K C -0.571 175.939 176.600 -0.148 0.000 1.233 130 K CA -0.044 56.177 56.287 -0.111 0.000 1.195 130 K CB -0.081 32.410 32.500 -0.014 0.000 1.743 130 K HN 0.727 nan 8.250 nan 0.000 0.418 131 I N -2.418 118.030 120.570 -0.204 0.000 3.206 131 I HA 0.418 4.587 4.170 -0.001 0.000 0.313 131 I C -0.794 175.319 176.117 -0.006 0.000 1.103 131 I CA -1.176 60.031 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 2.684 121.470 118.700 0.143 0.000 2.706 132 N HA 0.379 5.118 4.740 -0.001 0.000 0.240 132 N C -2.203 173.453 175.510 0.244 0.000 1.039 132 N CA -1.710 51.435 53.050 0.160 0.000 0.888 132 N CB 1.432 40.002 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 0.163 177.603 177.300 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 -1.992 118.516 120.400 0.180 0.000 2.426 134 K HA 0.093 4.412 4.320 -0.001 0.000 0.193 134 K C 1.075 177.729 176.600 0.090 0.000 1.028 134 K CA 0.449 56.809 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 0.117 118.881 118.700 0.107 0.000 2.415 135 N HA 0.010 4.749 4.740 -0.001 0.000 0.174 135 N C -0.173 175.192 175.510 -0.243 0.000 1.048 135 N CA 0.530 53.520 53.050 -0.102 0.000 0.895 135 N CB 0.211 38.560 38.487 -0.230 0.000 1.036 135 N HN 0.100 nan 8.380 nan 0.000 0.449 136 Y N 1.064 121.373 120.300 0.015 0.000 2.335 136 Y HA 0.251 4.800 4.550 -0.001 0.000 0.323 136 Y C 1.482 177.397 175.900 0.024 0.000 1.224 136 Y CA -1.293 56.813 58.100 0.009 0.000 1.241 136 Y CB 0.327 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 -2.862 111.769 114.554 0.130 0.000 2.766 137 T HA 0.047 4.396 4.350 -0.001 0.000 0.295 137 T C 0.728 175.502 174.700 0.124 0.000 1.024 137 T CA -0.340 61.814 62.100 0.090 0.000 1.018 137 T CB 0.597 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 -0.632 119.837 120.400 0.115 0.000 2.265 138 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 138 D C 1.882 178.236 176.300 0.090 0.000 0.977 138 D CA 0.856 54.951 54.000 0.159 0.000 0.871 138 D CB 0.116 41.014 40.800 0.163 0.000 0.925 138 D HN 0.672 nan 8.370 nan 0.000 0.485 139 E N -0.092 120.125 120.200 0.028 0.000 2.216 139 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 139 E C 1.046 177.597 176.600 -0.080 0.000 0.973 139 E CA 0.392 56.758 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 1.007 121.409 120.400 0.004 0.000 2.097 140 D HA -0.162 4.478 4.640 -0.001 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 40.572 40.800 0.219 0.000 0.966 140 D HN 0.202 nan 8.370 nan 0.000 0.456 141 L N 0.683 121.909 121.223 0.006 0.000 2.079 141 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 141 L C 2.441 179.153 176.870 -0.265 0.000 1.081 141 L CA 1.211 56.054 54.840 0.004 0.000 0.752 141 L CB -0.375 41.820 42.059 0.226 0.000 0.896 141 L HN 0.042 nan 8.230 nan 0.000 0.433 142 E N 0.557 120.367 120.200 -0.650 0.000 2.031 142 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 142 E C 2.178 178.482 176.600 -0.493 0.000 0.994 142 E CA 1.247 56.948 56.400 -1.164 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 0.194 120.427 120.400 -0.279 0.000 2.074 143 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 143 K C 2.208 178.790 176.600 -0.030 0.000 1.048 143 K CA 1.668 57.880 56.287 -0.126 0.000 0.926 143 K CB -0.233 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 3.911 4.170 -0.001 0.000 0.242 144 I C 2.829 179.059 176.117 0.189 0.000 1.091 144 I CA 1.672 63.040 61.300 0.113 0.000 1.368 144 I CB -0.631 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 -0.751 113.916 114.554 0.187 0.000 3.023 145 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 145 T C 1.962 176.817 174.700 0.259 0.000 1.093 145 T CA 0.642 62.966 62.100 0.373 0.000 1.129 145 T CB -0.137 69.073 68.868 0.569 0.000 0.899 145 T HN 0.273 nan 8.240 nan 0.000 0.491 146 R N 0.187 120.735 120.500 0.081 0.000 2.075 146 R HA 0.192 4.531 4.340 -0.001 0.000 0.226 146 R C 2.712 179.004 176.300 -0.012 0.000 1.114 146 R CA 1.026 57.147 56.100 0.034 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 0.896 121.356 120.500 -0.067 0.000 2.115 147 R HA -0.105 4.234 4.340 -0.001 0.000 0.230 147 R C 1.768 177.802 176.300 -0.444 0.000 1.111 147 R CA 1.246 57.194 56.100 -0.252 0.000 0.976 147 R CB -0.719 29.412 30.300 -0.282 0.000 0.870 147 R HN 0.143 nan 8.270 nan 0.000 0.445 148 F N 0.580 120.284 119.950 -0.411 0.000 2.186 148 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 148 F C 1.668 177.410 175.800 -0.095 0.000 1.090 148 F CA 1.863 59.710 58.000 -0.256 0.000 1.307 148 F CB -0.603 38.478 39.000 0.135 0.000 1.019 148 F HN 0.016 nan 8.300 nan 0.000 0.489 149 T N 0.826 115.354 114.554 -0.044 0.000 2.821 149 T HA -0.161 4.189 4.350 -0.001 0.000 0.267 149 T C 2.101 176.750 174.700 -0.085 0.000 1.046 149 T CA 1.403 63.454 62.100 -0.081 0.000 1.139 149 T CB -0.146 68.757 68.868 0.058 0.000 0.871 149 T HN 0.138 nan 8.240 nan 0.000 0.454 150 M N 1.073 120.614 119.600 -0.097 0.000 2.132 150 M HA -0.007 4.473 4.480 -0.001 0.000 0.263 150 M C 2.270 178.501 176.300 -0.114 0.000 1.065 150 M CA 1.334 56.580 55.300 -0.089 0.000 1.122 150 M CB -0.875 31.660 32.600 -0.109 0.000 1.365 150 M HN 0.171 nan 8.290 nan 0.000 0.411 151 E N 0.371 120.454 120.200 -0.194 0.000 2.047 151 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 151 E C 2.269 178.798 176.600 -0.120 0.000 0.987 151 E CA 1.006 57.311 56.400 -0.158 0.000 0.799 151 E CB -0.511 29.076 29.700 -0.188 0.000 0.752 151 E HN 0.490 nan 8.360 nan 0.000 0.449 152 L N 0.568 121.663 121.223 -0.214 0.000 2.046 152 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 152 L C 2.568 179.447 176.870 0.016 0.000 1.077 152 L CA 1.015 55.771 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 1.433 124.252 122.820 -0.002 0.000 1.892 153 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 153 A C 2.008 179.632 177.584 0.066 0.000 1.188 153 A CA 2.146 54.231 52.037 0.080 0.000 0.631 153 A CB -0.546 18.521 19.000 0.113 0.000 0.822 153 A HN 0.569 nan 8.150 nan 0.000 0.447 154 K N -1.701 118.718 120.400 0.033 0.000 2.589 154 K HA 0.165 4.485 4.320 -0.001 0.000 0.204 154 K C 0.073 176.708 176.600 0.059 0.000 1.029 154 K CA 0.284 56.589 56.287 0.031 0.000 1.177 154 K CB 0.286 32.789 32.500 0.005 0.000 0.902 154 K HN 0.126 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 4.437 4.320 -0.001 0.000 0.210 155 K C 0.477 177.211 176.600 0.222 0.000 1.294 155 K CA 0.478 56.888 56.287 0.204 0.000 1.025 155 K CB 1.488 34.143 32.500 0.258 0.000 1.076 155 K HN 0.403 nan 8.250 nan 0.000 0.613 156 G N 1.581 110.421 108.800 0.068 0.000 2.132 156 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.234 156 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.234 156 G C 0.061 174.732 174.900 -0.381 0.000 0.989 156 G CA -0.204 44.791 45.100 -0.175 0.000 0.676 156 G HN 0.204 nan 8.290 nan 0.000 0.522 157 F N 0.263 120.166 119.950 -0.078 0.000 2.837 157 F HA 0.680 5.206 4.527 -0.001 0.000 0.298 157 F C 0.718 176.445 175.800 -0.122 0.000 1.161 157 F CA -0.361 57.588 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 -0.200 120.329 120.570 -0.069 0.000 2.661 158 I HA 0.515 4.684 4.170 -0.001 0.000 0.290 158 I C -1.039 174.919 176.117 -0.265 0.000 1.734 158 I CA -0.164 61.035 61.300 -0.167 0.000 1.018 158 I CB 1.318 39.217 38.000 -0.169 0.000 1.532 158 I HN 0.138 nan 8.210 nan 0.000 0.488 159 G N 5.565 114.119 108.800 -0.410 0.000 2.343 159 G HA2 0.205 4.164 3.960 -0.001 0.000 0.298 159 G HA3 0.205 4.164 3.960 -0.001 0.000 0.298 159 G C -3.107 171.619 174.900 -0.290 0.000 1.644 159 G CA -0.504 44.321 45.100 -0.458 0.000 0.958 159 G HN 0.371 nan 8.290 nan 0.000 0.702 160 P HA -0.065 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 2.191 65.215 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 -2.201 106.548 108.800 -0.085 0.000 2.944 161 G HA2 0.114 4.073 3.960 -0.001 0.000 0.220 161 G HA3 0.114 4.073 3.960 -0.001 0.000 0.220 161 G C 1.110 175.943 174.900 -0.112 0.000 1.100 161 G CA 0.255 45.312 45.100 -0.071 0.000 0.780 161 G HN 0.253 nan 8.290 nan 0.000 0.539 162 V N -2.184 117.637 119.914 -0.156 0.000 2.721 162 V HA 0.361 4.480 4.120 -0.001 0.000 0.236 162 V C 0.066 176.036 176.094 -0.207 0.000 1.116 162 V CA 0.509 62.683 62.300 -0.211 0.000 1.148 162 V CB 0.477 32.147 31.823 -0.255 0.000 0.886 162 V HN 0.023 nan 8.190 nan 0.000 0.490 163 D N -0.504 119.774 120.400 -0.203 0.000 2.990 163 D HA 0.540 5.179 4.640 -0.001 0.000 0.227 163 D C -1.560 174.618 176.300 -0.203 0.000 1.249 163 D CA -0.155 53.743 54.000 -0.171 0.000 0.891 163 D CB 2.723 43.447 40.800 -0.125 0.000 1.647 163 D HN 0.037 nan 8.370 nan 0.000 0.530 164 V N 5.175 124.955 119.914 -0.223 0.000 2.305 164 V HA 0.357 4.477 4.120 -0.001 0.000 0.275 164 V C -2.176 173.824 176.094 -0.157 0.000 1.020 164 V CA -1.526 60.633 62.300 -0.235 0.000 0.811 164 V CB 1.414 33.036 31.823 -0.335 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 -0.290 176.990 177.300 -0.034 0.000 1.233 165 P CA 0.224 63.305 63.100 -0.031 0.000 0.789 165 P CB 0.944 32.645 31.700 0.002 0.000 0.951 166 A N 1.679 124.496 122.820 -0.006 0.000 2.529 166 A HA 0.760 5.080 4.320 -0.001 0.000 0.296 166 A C -2.926 174.649 177.584 -0.016 0.000 1.205 166 A CA -1.576 50.450 52.037 -0.019 0.000 0.671 166 A CB 0.449 19.438 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 63.072 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 -1.067 117.612 118.700 -0.034 0.000 3.622 168 N HA 0.312 5.051 4.740 -0.001 0.000 0.352 168 N C -1.240 174.264 175.510 -0.009 0.000 1.559 168 N CA -0.617 52.433 53.050 -0.001 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 1.265 120.879 119.600 0.024 0.000 2.303 169 M HA 0.043 4.522 4.480 -0.001 0.000 0.350 169 M C 0.212 176.527 176.300 0.025 0.000 1.518 169 M CA 0.945 56.263 55.300 0.029 0.000 1.070 169 M CB 0.002 32.633 32.600 0.051 0.000 1.910 169 M HN 0.642 nan 8.290 nan 0.000 0.458 170 S N 1.013 116.717 115.700 0.007 0.000 3.561 170 S HA -0.125 4.344 4.470 -0.001 0.000 0.318 170 S C -0.076 174.455 174.600 -0.116 0.000 1.181 170 S CA 1.191 59.394 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 0.789 5.138 4.350 -0.001 0.000 0.299 171 T C 0.060 174.646 174.700 -0.190 0.000 1.073 171 T CA -0.104 61.815 62.100 -0.302 0.000 0.999 171 T CB 2.079 70.692 68.868 -0.425 0.000 1.098 171 T HN 0.750 nan 8.240 nan 0.000 0.477 172 G N 0.617 109.295 108.800 -0.204 0.000 2.782 172 G HA2 0.509 4.468 3.960 -0.001 0.000 0.304 172 G HA3 0.509 4.468 3.960 -0.001 0.000 0.304 172 G C 0.389 175.168 174.900 -0.202 0.000 1.315 172 G CA -0.232 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 4.080 4.350 -0.001 0.000 0.200 173 E C 1.974 178.405 176.600 -0.282 0.000 1.008 173 E CA 1.409 57.694 56.400 -0.192 0.000 0.829 173 E CB -0.030 29.575 29.700 -0.158 0.000 0.744 173 E HN 0.469 nan 8.360 nan 0.000 0.491 174 R N 1.333 121.603 120.500 -0.384 0.000 2.061 174 R HA -0.152 4.188 4.340 -0.001 0.000 0.230 174 R C 2.279 177.987 176.300 -0.986 0.000 1.140 174 R CA 1.873 57.558 56.100 -0.692 0.000 0.940 174 R CB -0.057 29.814 30.300 -0.714 0.000 0.839 174 R HN 0.216 nan 8.270 nan 0.000 0.429 175 E N 0.678 120.464 120.200 -0.691 0.000 2.153 175 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 175 E C 1.955 178.506 176.600 -0.080 0.000 0.988 175 E CA 0.925 57.172 56.400 -0.254 0.000 0.811 175 E CB -0.271 29.404 29.700 -0.042 0.000 0.746 175 E HN 0.438 nan 8.360 nan 0.000 0.466 176 M N 0.925 120.434 119.600 -0.153 0.000 2.296 176 M HA -0.009 4.470 4.480 -0.001 0.000 0.265 176 M C 2.302 178.571 176.300 -0.052 0.000 1.064 176 M CA 0.948 56.206 55.300 -0.071 0.000 1.109 176 M CB -0.977 31.568 32.600 -0.091 0.000 1.396 176 M HN 0.086 nan 8.290 nan 0.000 0.430 177 S N -0.442 115.171 115.700 -0.144 0.000 2.377 177 S HA -0.089 4.380 4.470 -0.001 0.000 0.223 177 S C 1.692 176.337 174.600 0.075 0.000 1.030 177 S CA 0.593 58.745 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 0.488 nan 8.310 nan 0.000 0.473 178 W N 1.814 123.137 121.300 0.039 0.000 2.355 178 W HA 0.032 4.691 4.660 -0.001 0.000 0.309 178 W C 2.183 178.738 176.519 0.059 0.000 1.206 178 W CA 0.106 57.482 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 0.524 121.277 120.570 0.305 0.000 2.127 179 I HA -0.343 3.826 4.170 -0.001 0.000 0.241 179 I C 2.581 178.792 176.117 0.157 0.000 1.075 179 I CA 1.961 63.382 61.300 0.200 0.000 1.334 179 I CB -1.117 36.969 38.000 0.143 0.000 1.040 179 I HN -0.143 nan 8.210 nan 0.000 0.405 180 A N 0.085 122.977 122.820 0.121 0.000 1.978 180 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 180 A C 1.968 179.613 177.584 0.102 0.000 1.170 180 A CA 2.369 54.467 52.037 0.103 0.000 0.636 180 A CB -0.670 18.387 19.000 0.096 0.000 0.810 180 A HN 0.490 nan 8.150 nan 0.000 0.448 181 D N -1.112 119.367 120.400 0.131 0.000 2.224 181 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 181 D C 2.088 178.434 176.300 0.077 0.000 0.965 181 D CA 1.883 55.948 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 -2.500 112.113 114.554 0.099 0.000 3.054 182 T HA -0.101 4.249 4.350 -0.001 0.000 0.259 182 T C 1.951 176.670 174.700 0.033 0.000 1.092 182 T CA 0.435 62.568 62.100 0.054 0.000 1.121 182 T CB -0.571 68.329 68.868 0.054 0.000 0.912 182 T HN 0.215 nan 8.240 nan 0.000 0.489 183 Y N 2.079 122.360 120.300 -0.031 0.000 2.130 183 Y HA 0.328 4.878 4.550 -0.001 0.000 0.287 183 Y C 2.699 178.549 175.900 -0.083 0.000 1.124 183 Y CA 1.166 59.233 58.100 -0.056 0.000 1.118 183 Y CB -0.770 37.654 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 4.233 4.320 -0.001 0.000 0.218 184 A C 2.112 179.595 177.584 -0.169 0.000 1.154 184 A CA 1.733 53.629 52.037 -0.235 0.000 0.679 184 A CB -0.746 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 -1.455 114.186 115.700 -0.099 0.000 2.535 185 S HA 0.077 4.546 4.470 -0.001 0.000 0.214 185 S C 1.281 175.838 174.600 -0.072 0.000 0.980 185 S CA 0.781 58.962 58.200 -0.032 0.000 0.907 185 S CB 0.226 63.422 63.200 -0.007 0.000 0.790 185 S HN 0.649 nan 8.310 nan 0.000 0.510 186 T N 2.075 116.541 114.554 -0.146 0.000 2.435 186 T HA 0.337 4.687 4.350 -0.001 0.000 0.177 186 T C 1.759 176.326 174.700 -0.222 0.000 0.716 186 T CA -0.255 61.747 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 1.391 121.750 120.570 -0.350 0.000 2.127 187 I HA -0.058 4.111 4.170 -0.001 0.000 0.241 187 I C 2.440 178.348 176.117 -0.348 0.000 1.075 187 I CA 1.610 62.706 61.300 -0.341 0.000 1.334 187 I CB -0.959 36.793 38.000 -0.414 0.000 1.040 187 I HN 0.489 nan 8.210 nan 0.000 0.405 188 G N -0.057 108.332 108.800 -0.685 0.000 3.186 188 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.214 188 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.214 188 G C 1.311 176.098 174.900 -0.189 0.000 1.222 188 G CA -0.070 44.818 45.100 -0.353 0.000 0.921 188 G HN 0.493 nan 8.290 nan 0.000 0.504 189 H N -0.405 118.504 119.070 -0.269 0.000 2.456 189 H HA -0.097 4.458 4.556 -0.001 0.000 0.296 189 H C 0.725 175.772 175.328 -0.468 0.000 1.079 189 H CA 1.166 56.986 56.048 -0.379 0.000 1.322 189 H CB 0.303 29.771 29.762 -0.490 0.000 1.388 189 H HN 0.566 nan 8.280 nan 0.000 0.538 190 Y N -0.154 120.130 120.300 -0.026 0.000 2.481 190 Y HA 0.143 4.692 4.550 -0.001 0.000 0.247 190 Y C 0.425 176.307 175.900 -0.030 0.000 1.151 190 Y CA -0.562 57.513 58.100 -0.041 0.000 1.238 190 Y CB 0.667 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 1.503 121.953 120.400 0.083 0.000 2.371 191 D HA 0.002 4.642 4.640 -0.001 0.000 0.256 191 D C 1.138 177.493 176.300 0.091 0.000 1.193 191 D CA 0.411 54.466 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 3.998 4.170 -0.001 0.000 0.263 192 I C 0.622 176.882 176.117 0.239 0.000 1.230 192 I CA 0.608 61.972 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 0.790 119.612 118.700 0.202 0.000 2.328 193 N HA 0.222 4.961 4.740 -0.001 0.000 0.247 193 N C 1.350 176.970 175.510 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 0.301 123.236 122.820 0.191 0.000 1.958 194 A HA -0.222 4.097 4.320 -0.001 0.000 0.221 194 A C 1.205 178.827 177.584 0.063 0.000 1.178 194 A CA 1.586 53.703 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 5.058 4.556 -0.001 0.000 0.271 195 H C 1.492 176.822 175.328 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 29.800 29.762 0.046 0.000 1.375 195 H HN 0.491 nan 8.280 nan 0.000 0.582 196 A N 0.350 123.212 122.820 0.070 0.000 2.387 196 A HA 0.064 4.384 4.320 -0.001 0.000 0.234 196 A C 2.044 179.569 177.584 -0.098 0.000 1.253 196 A CA 0.263 52.294 52.037 -0.009 0.000 0.894 196 A CB -0.981 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 -2.099 117.101 119.300 -0.166 0.000 2.419 197 C HA 0.320 4.780 4.460 -0.001 0.000 0.281 197 C C 0.997 175.827 174.990 -0.267 0.000 1.336 197 C CA 0.556 59.350 59.018 -0.374 0.000 1.770 197 C CB -1.578 25.672 27.740 -0.818 0.000 1.929 197 C HN 0.350 nan 8.230 nan 0.000 0.509 198 V N 0.571 120.394 119.914 -0.152 0.000 3.114 198 V HA 0.739 4.859 4.120 -0.001 0.000 0.308 198 V C -0.236 175.821 176.094 -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 0.252 114.774 114.554 -0.054 0.000 2.907 199 T HA 0.734 5.083 4.350 -0.001 0.000 0.290 199 T C 0.695 175.371 174.700 -0.040 0.000 1.066 199 T CA -0.018 62.062 62.100 -0.034 0.000 1.012 199 T CB 1.486 70.345 68.868 -0.016 0.000 1.184 199 T HN 2.367 nan 8.240 nan 0.000 0.522 200 G N 0.960 109.735 108.800 -0.042 0.000 2.143 200 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.249 200 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.249 200 G C -0.089 174.764 174.900 -0.079 0.000 0.981 200 G CA 0.488 45.550 45.100 -0.063 0.000 0.665 200 G HN 1.144 nan 8.290 nan 0.000 0.528 201 K N 0.178 120.540 120.400 -0.065 0.000 2.138 201 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 201 K C -2.411 174.138 176.600 -0.086 0.000 1.015 201 K CA -1.644 54.600 56.287 -0.072 0.000 0.917 201 K CB 0.814 33.294 32.500 -0.034 0.000 1.021 201 K HN 0.060 nan 8.250 nan 0.000 0.485 202 P HA -0.076 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 -0.351 62.688 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 0.825 121.324 120.570 -0.118 0.000 2.226 203 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 203 I C 1.989 178.071 176.117 -0.059 0.000 1.100 203 I CA 2.145 63.371 61.300 -0.122 0.000 1.374 203 I CB -1.695 36.184 38.000 -0.201 0.000 1.057 203 I HN 0.372 nan 8.210 nan 0.000 0.413 204 S N 0.349 116.022 115.700 -0.045 0.000 2.507 204 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 204 S C 1.499 176.087 174.600 -0.021 0.000 0.988 204 S CA 0.666 58.852 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 4.677 4.340 -0.001 0.000 0.211 205 Q C 1.089 177.078 176.000 -0.019 0.000 0.861 205 Q CA 0.642 56.442 55.803 -0.005 0.000 0.949 205 Q CB 0.840 29.587 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 3.847 3.960 -0.001 0.000 0.118 206 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.118 206 G C 0.363 175.246 174.900 -0.028 0.000 1.032 206 G CA -0.352 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 -0.825 107.948 108.800 -0.045 0.000 2.535 207 G HA2 0.675 4.634 3.960 -0.001 0.000 0.282 207 G HA3 0.675 4.634 3.960 -0.001 0.000 0.282 207 G C -0.150 174.721 174.900 -0.049 0.000 1.350 207 G CA -0.285 44.779 45.100 -0.059 0.000 1.039 207 G HN 0.977 nan 8.290 nan 0.000 0.509 208 I N -1.453 119.083 120.570 -0.056 0.000 2.686 208 I HA 0.323 4.492 4.170 -0.001 0.000 0.295 208 I C -0.854 175.232 176.117 -0.052 0.000 1.114 208 I CA -1.046 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 5.465 124.531 119.070 -0.007 0.000 3.026 209 H HA 0.384 4.940 4.556 -0.001 0.000 0.289 209 H C 0.881 176.192 175.328 -0.029 0.000 1.022 209 H CA 1.419 57.458 56.048 -0.016 0.000 1.477 209 H CB 0.588 30.335 29.762 -0.025 0.000 1.510 209 H HN 0.817 nan 8.280 nan 0.000 0.535 210 G N 2.985 111.831 108.800 0.076 0.000 2.175 210 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.182 210 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.182 210 G C 1.596 176.508 174.900 0.021 0.000 1.003 210 G CA -0.082 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 0.080 120.562 120.500 -0.030 0.000 2.093 211 R HA 0.238 4.577 4.340 -0.001 0.000 0.224 211 R C 2.611 178.844 176.300 -0.112 0.000 1.101 211 R CA 1.197 57.259 56.100 -0.063 0.000 0.979 211 R CB -0.298 29.963 30.300 -0.065 0.000 0.877 211 R HN 0.578 nan 8.270 nan 0.000 0.441 212 I N 0.601 121.083 120.570 -0.146 0.000 2.179 212 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 212 I C 2.193 178.051 176.117 -0.432 0.000 1.088 212 I CA 1.757 62.906 61.300 -0.250 0.000 1.357 212 I CB -0.379 37.477 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 -0.367 0.000 2.527 213 S HA 0.132 4.601 4.470 -0.001 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 -0.279 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 2.490 125.268 122.820 -0.070 0.000 1.884 214 A HA -0.152 4.167 4.320 -0.001 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 4.341 4.350 -0.001 0.000 0.268 215 T C 1.916 176.596 174.700 -0.034 0.000 1.044 215 T CA 1.446 63.508 62.100 -0.062 0.000 1.139 215 T CB -0.612 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 1.135 109.949 108.800 0.023 0.000 2.414 216 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 216 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 216 G C 1.560 176.516 174.900 0.093 0.000 1.188 216 G CA 0.487 45.658 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 4.278 4.340 -0.001 0.000 0.238 217 R C 2.661 178.733 176.300 -0.381 0.000 1.134 217 R CA 1.423 57.194 56.100 -0.548 0.000 0.975 217 R CB -0.474 29.366 30.300 -0.767 0.000 0.865 217 R HN 0.368 nan 8.270 nan 0.000 0.447 218 G N -0.552 108.143 108.800 -0.175 0.000 2.396 218 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.214 218 G HA3 -0.151 3.808 3.960 -0.001 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 0.553 120.413 119.914 -0.090 0.000 2.332 219 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 219 V C 2.313 178.367 176.094 -0.067 0.000 1.055 219 V CA 1.991 64.242 62.300 -0.081 0.000 1.038 219 V CB -0.548 31.251 31.823 -0.040 0.000 0.651 219 V HN 0.422 nan 8.190 nan 0.000 0.450 220 F N 0.862 120.676 119.950 -0.228 0.000 2.075 220 F HA -0.232 4.294 4.527 -0.001 0.000 0.297 220 F C 2.375 178.073 175.800 -0.170 0.000 1.113 220 F CA 2.338 60.145 58.000 -0.322 0.000 1.218 220 F CB -0.631 38.064 39.000 -0.508 0.000 0.984 220 F HN 0.273 nan 8.300 nan 0.000 0.472 221 H N -0.843 118.162 119.070 -0.109 0.000 2.387 221 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 221 H C 2.472 177.758 175.328 -0.071 0.000 1.090 221 H CA 0.544 56.516 56.048 -0.127 0.000 1.332 221 H CB -0.626 29.143 29.762 0.012 0.000 1.386 221 H HN 0.494 nan 8.280 nan 0.000 0.516 222 G N 0.913 109.746 108.800 0.056 0.000 2.446 222 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 222 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 222 G C 1.636 176.696 174.900 0.266 0.000 1.168 222 G CA 1.050 46.235 45.100 0.141 0.000 0.771 222 G HN 0.278 nan 8.290 nan 0.000 0.551 223 I N 0.858 121.485 120.570 0.095 0.000 2.113 223 I HA -0.189 3.980 4.170 -0.001 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 4.025 4.350 -0.001 0.000 0.201 224 E C 1.948 178.553 176.600 0.008 0.000 1.016 224 E CA 2.017 58.467 56.400 0.083 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 -0.832 117.890 118.700 0.037 0.000 2.322 225 N HA -0.173 4.566 4.740 -0.001 0.000 0.189 225 N C 1.340 176.713 175.510 -0.229 0.000 1.012 225 N CA 1.400 54.402 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 -0.289 119.622 119.950 -0.065 0.000 2.602 226 F HA 0.302 4.828 4.527 -0.001 0.000 0.284 226 F C 1.997 177.742 175.800 -0.092 0.000 1.111 226 F CA -0.314 57.623 58.000 -0.106 0.000 1.405 226 F CB 0.119 39.026 39.000 -0.155 0.000 1.121 226 F HN -0.122 nan 8.300 nan 0.000 0.603 227 I N 0.157 120.734 120.570 0.012 0.000 3.291 227 I HA -0.086 4.083 4.170 -0.001 0.000 0.279 227 I C 0.595 176.611 176.117 -0.168 0.000 1.294 227 I CA 1.155 62.367 61.300 -0.147 0.000 1.428 227 I CB -0.061 37.663 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 4.454 4.350 -0.001 0.000 0.210 228 E C -0.302 176.282 176.600 -0.026 0.000 0.997 228 E CA -0.141 56.213 56.400 -0.077 0.000 0.999 228 E CB 0.256 29.917 29.700 -0.065 0.000 1.040 228 E HN 0.157 nan 8.360 nan 0.000 0.469 229 N N 0.692 119.399 118.700 0.012 0.000 2.976 229 N HA 0.240 4.979 4.740 -0.001 0.000 0.255 229 N C 0.558 176.108 175.510 0.067 0.000 1.312 229 N CA 0.009 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 1.306 124.138 122.820 0.020 0.000 1.865 230 A HA -0.410 3.909 4.320 -0.001 0.000 0.244 230 A C 2.270 179.854 177.584 0.001 0.000 1.984 230 A CA 2.966 55.007 52.037 0.008 0.000 0.785 230 A CB -1.507 17.488 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 4.087 4.470 -0.001 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 1.455 121.766 120.300 0.018 0.000 2.109 232 Y HA 0.042 4.591 4.550 -0.001 0.000 0.285 232 Y C 2.941 178.860 175.900 0.031 0.000 1.131 232 Y CA 1.235 59.363 58.100 0.046 0.000 1.121 232 Y CB -0.554 37.972 38.460 0.109 0.000 0.987 232 Y HN 0.146 nan 8.280 nan 0.000 0.495 233 M N -0.561 119.142 119.600 0.171 0.000 2.435 233 M HA -0.206 4.273 4.480 -0.001 0.000 0.262 233 M C 1.988 178.317 176.300 0.048 0.000 1.065 233 M CA 1.259 56.612 55.300 0.088 0.000 1.076 233 M CB -1.218 31.410 32.600 0.046 0.000 1.403 233 M HN 0.194 nan 8.290 nan 0.000 0.454 234 S N 0.795 116.511 115.700 0.028 0.000 2.377 234 S HA 0.032 4.501 4.470 -0.001 0.000 0.223 234 S C 1.912 176.518 174.600 0.010 0.000 1.030 234 S CA 0.805 59.009 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 0.457 nan 8.310 nan 0.000 0.473 235 I N 1.693 122.269 120.570 0.010 0.000 2.286 235 I HA -0.120 4.049 4.170 -0.001 0.000 0.248 235 I C 1.919 178.061 176.117 0.042 0.000 1.115 235 I CA 0.868 62.180 61.300 0.020 0.000 1.392 235 I CB -0.409 37.608 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 -0.071 4.268 4.340 -0.001 0.000 0.215 236 L C 1.383 178.277 176.870 0.040 0.000 1.117 236 L CA 1.304 56.177 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 0.595 nan 8.230 nan 0.000 0.441 237 G N 0.920 109.740 108.800 0.032 0.000 2.333 237 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.296 237 G HA3 -0.297 3.662 3.960 -0.001 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 0.546 5.025 4.480 -0.001 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 1.915 34.530 32.600 0.025 0.000 1.712 238 M HN 0.129 nan 8.290 nan 0.000 0.453 239 T N 0.531 115.090 114.554 0.009 0.000 2.923 239 T HA 0.613 4.962 4.350 -0.001 0.000 0.281 239 T C -2.596 172.092 174.700 -0.020 0.000 0.995 239 T CA -1.466 60.635 62.100 0.000 0.000 0.985 239 T CB 1.503 70.375 68.868 0.007 0.000 1.114 239 T HN 0.252 nan 8.240 nan 0.000 0.548 240 P HA 0.569 nan 4.420 nan 0.000 0.292 240 P C -0.767 176.485 177.300 -0.079 0.000 1.283 240 P CA 0.173 63.239 63.100 -0.056 0.000 0.835 240 P CB 1.122 32.803 31.700 -0.031 0.000 1.017 241 G N 1.277 109.967 108.800 -0.183 0.000 2.907 241 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.686 241 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.686 241 G C -0.006 174.783 174.900 -0.186 0.000 1.115 241 G CA -0.850 44.136 45.100 -0.191 0.000 0.760 241 G HN 0.241 nan 8.290 nan 0.000 0.620 242 F N 1.902 121.926 119.950 0.122 0.000 2.234 242 F HA 0.103 4.629 4.527 -0.001 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 0.146 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 0.319 109.303 108.800 0.306 0.000 2.550 243 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.222 243 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.222 243 G C 1.201 176.182 174.900 0.135 0.000 1.113 243 G CA 1.644 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 -1.281 119.188 120.400 0.115 0.000 2.469 244 D HA 0.184 4.823 4.640 -0.001 0.000 0.213 244 D C 0.638 176.999 176.300 0.102 0.000 1.135 244 D CA -0.177 53.875 54.000 0.087 0.000 0.834 244 D CB 0.422 41.256 40.800 0.058 0.000 1.009 244 D HN -0.002 nan 8.370 nan 0.000 0.507 245 K N 0.218 120.706 120.400 0.148 0.000 2.179 245 K HA 0.570 4.889 4.320 -0.001 0.000 0.238 245 K C -0.263 176.470 176.600 0.222 0.000 1.033 245 K CA -0.294 56.097 56.287 0.173 0.000 0.926 245 K CB 1.204 33.817 32.500 0.187 0.000 1.151 245 K HN -0.092 nan 8.250 nan 0.000 0.492 246 T N 0.300 115.000 114.554 0.243 0.000 2.923 246 T HA 0.695 5.044 4.350 -0.001 0.000 0.311 246 T C -1.857 173.034 174.700 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 0.909 120.921 119.950 0.103 0.000 2.645 247 F HA 0.926 5.452 4.527 -0.001 0.000 0.310 247 F C -1.159 174.692 175.800 0.085 0.000 1.102 247 F CA -1.379 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 0.695 nan 8.300 nan 0.000 0.456 248 A N 2.014 124.941 122.820 0.179 0.000 2.353 248 A HA 0.681 5.000 4.320 -0.001 0.000 0.299 248 A C -1.610 176.083 177.584 0.181 0.000 1.089 248 A CA -0.681 51.402 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 2.741 122.762 119.914 0.179 0.000 2.427 249 V HA 0.564 4.684 4.120 -0.001 0.000 0.286 249 V C -0.083 176.079 176.094 0.113 0.000 1.034 249 V CA -0.391 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 4.530 124.386 119.800 0.093 0.000 2.243 250 Q HA 0.604 4.943 4.340 -0.001 0.000 0.252 250 Q C 0.184 176.240 176.000 0.094 0.000 0.909 250 Q CA 0.372 56.215 55.803 0.066 0.000 0.922 250 Q CB 1.322 30.087 28.738 0.045 0.000 1.215 250 Q HN 1.805 nan 8.270 nan 0.000 0.427 251 G N 2.797 111.657 108.800 0.101 0.000 3.129 251 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.686 251 G HA3 -0.276 3.683 3.960 -0.001 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 4.527 124.489 119.950 0.021 0.000 2.798 252 F HA 0.575 5.101 4.527 -0.001 0.000 0.333 252 F C 1.023 176.836 175.800 0.020 0.000 1.324 252 F CA -0.196 57.813 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 0.891 109.645 108.800 -0.076 0.000 3.075 253 G HA2 0.016 3.976 3.960 -0.001 0.000 0.156 253 G HA3 0.016 3.976 3.960 -0.001 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 -0.825 117.839 118.700 -0.061 0.000 2.022 254 N HA -0.168 4.571 4.740 -0.001 0.000 0.195 254 N C 2.392 177.905 175.510 0.005 0.000 1.063 254 N CA 2.340 55.368 53.050 -0.036 0.000 0.851 254 N CB -0.680 37.768 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 4.081 4.120 -0.001 0.000 0.248 255 V C 1.953 178.073 176.094 0.044 0.000 1.055 255 V CA 2.509 64.820 62.300 0.018 0.000 1.049 255 V CB -1.256 30.570 31.823 0.006 0.000 0.662 255 V HN 0.410 nan 8.190 nan 0.000 0.455 256 G N 0.312 109.131 108.800 0.032 0.000 2.511 256 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 256 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 256 G C 1.460 176.392 174.900 0.053 0.000 1.218 256 G CA 1.390 46.532 45.100 0.069 0.000 0.788 256 G HN 0.594 nan 8.290 nan 0.000 0.560 257 L N 0.438 121.575 121.223 -0.144 0.000 1.941 257 L HA -0.198 4.141 4.340 -0.001 0.000 0.224 257 L C 2.663 179.431 176.870 -0.170 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 -0.653 0.000 0.894 257 L HN 0.397 nan 8.230 nan 0.000 0.436 258 H N -0.773 118.202 119.070 -0.158 0.000 2.426 258 H HA -0.117 4.438 4.556 -0.001 0.000 0.298 258 H C 2.363 177.638 175.328 -0.088 0.000 1.107 258 H CA 1.551 57.501 56.048 -0.163 0.000 1.298 258 H CB -0.403 29.313 29.762 -0.077 0.000 1.377 258 H HN 0.421 nan 8.280 nan 0.000 0.519 259 S N -0.079 115.680 115.700 0.098 0.000 2.356 259 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 259 S C 2.159 176.762 174.600 0.005 0.000 1.032 259 S CA 1.327 59.570 58.200 0.072 0.000 1.005 259 S CB -0.232 62.996 63.200 0.047 0.000 0.867 259 S HN 0.436 nan 8.310 nan 0.000 0.449 260 M N 1.149 120.797 119.600 0.080 0.000 2.159 260 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 260 M C 2.193 178.551 176.300 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 -0.802 119.622 120.500 -0.128 0.000 2.080 261 R HA -0.194 4.145 4.340 -0.001 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 29.270 30.300 -0.643 0.000 0.846 261 R HN 0.492 nan 8.270 nan 0.000 0.431 262 Y N 0.604 120.812 120.300 -0.154 0.000 2.163 262 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 262 Y C 2.391 178.072 175.900 -0.365 0.000 1.136 262 Y CA 0.894 58.751 58.100 -0.406 0.000 1.147 262 Y CB -0.221 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 -0.705 120.481 121.223 -0.063 0.000 2.012 263 L HA -0.324 4.015 4.340 -0.001 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 0.813 119.982 119.070 0.165 0.000 2.289 264 H HA -0.258 4.298 4.556 -0.001 0.000 0.296 264 H C 2.376 177.813 175.328 0.181 0.000 1.091 264 H CA 2.221 58.414 56.048 0.241 0.000 1.274 264 H CB -0.051 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 -0.400 120.284 120.500 0.307 0.000 2.154 265 R HA -0.161 4.178 4.340 -0.001 0.000 0.248 265 R C 0.678 177.115 176.300 0.228 0.000 1.155 265 R CA 1.483 57.736 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 0.156 120.115 119.950 0.015 0.000 2.974 266 F HA 0.322 4.848 4.527 -0.001 0.000 0.292 266 F C 1.396 177.310 175.800 0.191 0.000 1.209 266 F CA -0.018 58.063 58.000 0.136 0.000 1.366 266 F CB 0.555 39.729 39.000 0.290 0.000 1.033 266 F HN 0.254 nan 8.300 nan 0.000 0.516 267 G N 0.100 109.001 108.800 0.168 0.000 2.220 267 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.269 267 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.269 267 G C 0.738 175.755 174.900 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 -0.193 122.826 122.820 0.330 0.000 2.425 268 A HA 0.589 4.909 4.320 -0.001 0.000 0.242 268 A C 0.547 178.383 177.584 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 1.236 121.848 120.400 0.352 0.000 2.293 269 K HA 0.386 4.705 4.320 -0.001 0.000 0.267 269 K C -1.149 175.275 176.600 -0.293 0.000 1.010 269 K CA -0.435 55.908 56.287 0.093 0.000 0.875 269 K CB 0.961 33.480 32.500 0.031 0.000 1.106 269 K HN 0.636 nan 8.250 nan 0.000 0.450 270 C N 6.238 125.200 119.300 -0.564 0.000 2.218 270 C HA 0.145 4.604 4.460 -0.001 0.000 0.353 270 C C 1.672 176.369 174.990 -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 0.286 4.405 4.120 -0.001 0.000 0.252 271 V C 1.008 176.986 176.094 -0.192 0.000 1.065 271 V CA 1.918 64.043 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 -1.036 121.720 122.820 -0.108 0.000 2.587 272 A HA 0.764 5.083 4.320 -0.001 0.000 0.293 272 A C -1.416 176.126 177.584 -0.069 0.000 1.087 272 A CA -0.378 51.670 52.037 0.017 0.000 0.692 272 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 0.407 273 V N 0.875 120.742 119.914 -0.078 0.000 2.612 273 V HA 0.655 4.774 4.120 -0.001 0.000 0.301 273 V C 0.501 176.545 176.094 -0.084 0.000 1.059 273 V CA -0.067 62.166 62.300 -0.111 0.000 0.886 273 V CB 1.807 33.454 31.823 -0.294 0.000 1.007 273 V HN 1.406 nan 8.190 nan 0.000 0.426 274 G N 2.890 111.669 108.800 -0.035 0.000 2.367 274 G HA2 0.741 4.700 3.960 -0.001 0.000 0.314 274 G HA3 0.741 4.700 3.960 -0.001 0.000 0.314 274 G C -0.937 173.980 174.900 0.029 0.000 1.130 274 G CA -0.178 44.907 45.100 -0.025 0.000 0.864 274 G HN 0.490 nan 8.290 nan 0.000 0.486 275 E N 0.090 120.309 120.200 0.031 0.000 2.367 275 E HA 0.244 4.593 4.350 -0.001 0.000 0.273 275 E C 1.340 177.973 176.600 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 1.499 117.237 115.700 0.063 0.000 2.399 276 S HA -0.285 4.184 4.470 -0.001 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 0.648 nan 8.310 nan 0.000 0.456 277 D N 0.879 121.310 120.400 0.052 0.000 2.355 277 D HA 0.328 4.967 4.640 -0.001 0.000 0.206 277 D C 0.893 177.220 176.300 0.045 0.000 1.010 277 D CA 0.819 54.849 54.000 0.049 0.000 0.875 277 D CB -0.083 40.751 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 4.394 3.960 -0.001 0.000 0.291 278 G HA3 0.435 4.394 3.960 -0.001 0.000 0.291 278 G C -1.524 173.387 174.900 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 5.311 4.470 -0.001 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 1.252 64.378 63.200 -0.123 0.000 1.076 279 S HN 0.510 nan 8.310 nan 0.000 0.534 280 I N -0.160 120.453 120.570 0.072 0.000 3.074 280 I HA 0.401 4.570 4.170 -0.001 0.000 0.310 280 I C -1.139 175.167 176.117 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 3.615 124.977 121.300 0.103 0.000 1.262 281 W HA 0.227 4.886 4.660 -0.001 0.000 0.190 281 W C 0.085 176.641 176.519 0.060 0.000 0.745 281 W CA -0.302 57.129 57.345 0.144 0.000 0.841 281 W CB 0.320 30.024 29.460 0.406 0.000 0.861 281 W HN 0.440 nan 8.180 nan 0.000 0.455 282 N N 3.250 121.830 118.700 -0.201 0.000 1.960 282 N HA -0.167 4.573 4.740 -0.001 0.000 0.295 282 N C -1.556 173.568 175.510 -0.642 0.000 1.364 282 N CA 0.256 53.070 53.050 -0.394 0.000 0.887 282 N CB 0.913 39.303 38.487 -0.163 0.000 1.226 282 N HN -0.036 nan 8.380 nan 0.000 0.492 283 P HA -0.099 nan 4.420 nan 0.000 0.220 283 P C -0.046 177.037 177.300 -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 -0.816 119.413 120.400 -0.286 0.000 2.352 284 D HA 0.202 4.842 4.640 -0.001 0.000 0.232 284 D C 1.076 177.300 176.300 -0.128 0.000 1.055 284 D CA 0.688 54.591 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 0.421 109.115 108.800 -0.178 0.000 2.722 285 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 285 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 285 G C -0.624 174.232 174.900 -0.073 0.000 1.282 285 G CA -0.863 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 0.831 121.347 120.570 -0.089 0.000 2.498 286 I HA 0.473 4.642 4.170 -0.001 0.000 0.301 286 I C 0.269 176.350 176.117 -0.059 0.000 0.984 286 I CA -0.655 60.608 61.300 -0.061 0.000 1.204 286 I CB 1.938 39.829 38.000 -0.181 0.000 1.362 286 I HN 0.609 nan 8.210 nan 0.000 0.471 287 D N 5.847 126.211 120.400 -0.060 0.000 2.317 287 D HA 0.330 4.969 4.640 -0.001 0.000 0.234 287 D C -1.897 174.254 176.300 -0.248 0.000 1.112 287 D CA -1.820 52.089 54.000 -0.153 0.000 0.840 287 D CB 1.546 42.332 40.800 -0.024 0.000 1.078 287 D HN 0.173 nan 8.370 nan 0.000 0.486 288 P HA -0.242 nan 4.420 nan 0.000 0.216 288 P C 1.055 178.276 177.300 -0.130 0.000 1.154 288 P CA 1.346 64.327 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 4.140 4.320 -0.001 0.000 0.210 289 K C 1.985 178.575 176.600 -0.018 0.000 1.045 289 K CA 1.572 57.811 56.287 -0.079 0.000 0.937 289 K CB -0.457 32.005 32.500 -0.062 0.000 0.721 289 K HN 0.035 nan 8.250 nan 0.000 0.438 290 E N 1.008 121.210 120.200 0.004 0.000 2.095 290 E HA -0.292 4.058 4.350 -0.001 0.000 0.212 290 E C 2.117 178.732 176.600 0.024 0.000 1.044 290 E CA 1.814 58.283 56.400 0.115 0.000 0.857 290 E CB -0.324 29.531 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 4.085 4.340 -0.001 0.000 0.210 291 L C 2.667 179.535 176.870 -0.004 0.000 1.073 291 L CA 1.838 56.317 54.840 -0.603 0.000 0.748 291 L CB -0.269 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 0.472 120.785 120.200 0.188 0.000 2.058 292 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 292 E C 1.752 178.451 176.600 0.165 0.000 0.997 292 E CA 1.943 58.496 56.400 0.256 0.000 0.801 292 E CB -0.215 29.519 29.700 0.056 0.000 0.746 292 E HN 0.477 nan 8.360 nan 0.000 0.450 293 D N -0.295 120.180 120.400 0.125 0.000 2.104 293 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 293 D C 1.888 178.282 176.300 0.158 0.000 0.994 293 D CA 1.322 55.390 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 -0.245 4.281 4.527 -0.001 0.000 0.298 294 F C 2.367 178.295 175.800 0.213 0.000 1.104 294 F CA 1.719 59.864 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 4.144 4.320 -0.001 0.000 0.208 295 K C 1.937 178.583 176.600 0.078 0.000 1.048 295 K CA 2.020 58.465 56.287 0.262 0.000 0.928 295 K CB -0.810 31.946 32.500 0.426 0.000 0.713 295 K HN 0.488 nan 8.250 nan 0.000 0.442 296 L N 0.163 121.412 121.223 0.043 0.000 2.046 296 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 296 L C 2.656 179.463 176.870 -0.106 0.000 1.077 296 L CA 1.630 56.455 54.840 -0.024 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 -1.480 118.181 119.800 -0.231 0.000 2.280 297 Q HA -0.020 4.319 4.340 -0.001 0.000 0.201 297 Q C 0.560 176.194 176.000 -0.610 0.000 0.890 297 Q CA 0.191 55.758 55.803 -0.392 0.000 0.947 297 Q CB 0.429 28.895 28.738 -0.454 0.000 1.081 297 Q HN 0.630 nan 8.270 nan 0.000 0.502 298 H N -2.786 116.129 119.070 -0.258 0.000 3.398 298 H HA 0.212 4.767 4.556 -0.001 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 30.719 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 3.655 3.960 -0.001 0.000 0.294 299 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.294 299 G C 0.221 175.174 174.900 0.087 0.000 1.004 299 G CA 1.433 46.560 45.100 0.045 0.000 0.870 299 G HN 0.568 nan 8.290 nan 0.000 0.510 300 T N -2.229 112.399 114.554 0.123 0.000 2.927 300 T HA 0.398 4.747 4.350 -0.001 0.000 0.350 300 T C 1.051 175.954 174.700 0.339 0.000 1.746 300 T CA 0.088 62.299 62.100 0.185 0.000 1.081 300 T CB 0.468 69.426 68.868 0.149 0.000 1.551 300 T HN 1.004 nan 8.240 nan 0.000 0.489 301 I N 1.121 121.896 120.570 0.342 0.000 3.462 301 I HA 0.492 4.662 4.170 -0.001 0.000 0.290 301 I C 0.572 176.907 176.117 0.364 0.000 1.236 301 I CA -0.138 61.381 61.300 0.364 0.000 1.418 301 I CB 0.046 38.013 38.000 -0.056 0.000 1.102 301 I HN 0.400 nan 8.210 nan 0.000 0.441 302 L N 4.243 125.641 121.223 0.292 0.000 2.660 302 L HA 0.124 4.463 4.340 -0.001 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 0.201 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 3.344 112.212 108.800 0.114 0.000 2.140 303 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.211 303 G HA3 -0.293 3.666 3.960 -0.001 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 2.772 122.315 119.950 -0.678 0.000 2.590 304 F HA 0.369 4.895 4.527 -0.001 0.000 0.389 304 F C 0.181 175.649 175.800 -0.555 0.000 1.049 304 F CA -1.547 55.751 58.000 -1.170 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 -0.149 176.710 177.300 -0.734 0.000 1.144 305 P CA 1.782 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 -0.781 118.867 120.400 -1.253 0.000 2.726 306 K HA 0.573 4.893 4.320 -0.001 0.000 0.209 306 K C -0.022 176.445 176.600 -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 33.307 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 4.639 4.320 -0.001 0.000 0.298 307 A C -1.480 176.133 177.584 0.048 0.000 1.062 307 A CA -1.055 50.999 52.037 0.028 0.000 0.723 307 A CB 0.814 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 2.070 122.531 120.400 0.102 0.000 2.368 308 K HA 0.329 4.648 4.320 -0.001 0.000 0.282 308 K C 0.035 176.726 176.600 0.152 0.000 1.035 308 K CA -0.345 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 4.415 125.046 120.570 0.102 0.000 2.849 309 I HA -0.139 4.031 4.170 -0.001 0.000 0.288 309 I C 0.216 176.430 176.117 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 6.676 127.008 120.300 0.053 0.000 2.397 310 Y HA 0.239 4.788 4.550 -0.001 0.000 0.335 310 Y C 0.487 176.370 175.900 -0.028 0.000 1.213 310 Y CA -0.484 57.616 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 3.659 124.136 120.200 0.461 0.000 2.279 311 E HA 0.596 4.945 4.350 -0.001 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 0.680 30.433 29.700 0.089 0.000 1.237 311 E HN 0.867 nan 8.360 nan 0.000 0.418 312 G N 1.677 110.609 108.800 0.220 0.000 2.565 312 G HA2 0.289 4.249 3.960 -0.001 0.000 0.142 312 G HA3 0.289 4.249 3.960 -0.001 0.000 0.142 312 G C -1.226 173.678 174.900 0.007 0.000 1.181 312 G CA -0.079 45.121 45.100 0.166 0.000 1.066 312 G HN 0.545 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 4.917 4.470 -0.001 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 5.243 125.694 120.570 -0.198 0.000 2.335 314 I HA -0.121 4.048 4.170 -0.001 0.000 0.251 314 I C 1.619 177.675 176.117 -0.102 0.000 1.129 314 I CA 1.438 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 4.175 4.340 -0.001 0.000 0.212 315 L C 1.882 178.767 176.870 0.025 0.000 1.105 315 L CA 1.019 55.864 54.840 0.007 0.000 0.775 315 L CB -0.594 41.485 42.059 0.034 0.000 0.913 315 L HN 0.154 nan 8.230 nan 0.000 0.440 316 E N -0.398 119.810 120.200 0.013 0.000 2.502 316 E HA 0.021 4.370 4.350 -0.001 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 0.365 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 4.001 4.120 -0.001 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 4.117 124.626 120.400 0.182 0.000 2.344 318 D HA 0.450 5.089 4.640 -0.001 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 40.962 40.800 0.171 0.000 1.067 318 D HN 0.873 nan 8.370 nan 0.000 0.492 319 C N 2.259 121.640 119.300 0.136 0.000 3.283 319 C HA 0.316 4.775 4.460 -0.001 0.000 0.359 319 C C 1.006 176.069 174.990 0.122 0.000 1.160 319 C CA -0.977 58.121 59.018 0.133 0.000 1.232 319 C CB 1.233 29.055 27.740 0.137 0.000 1.571 319 C HN 0.519 nan 8.230 nan 0.000 0.522 320 D N 1.150 121.629 120.400 0.131 0.000 2.123 320 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 320 D C 0.477 176.843 176.300 0.110 0.000 0.992 320 D CA 1.901 55.970 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 4.435 4.170 -0.001 0.000 0.292 321 I C -0.792 175.425 176.117 0.167 0.000 1.040 321 I CA -0.974 60.411 61.300 0.142 0.000 1.068 321 I CB 2.537 40.635 38.000 0.163 0.000 1.251 321 I HN -0.229 nan 8.210 nan 0.000 0.424 322 L N 7.158 128.430 121.223 0.082 0.000 2.322 322 L HA 0.628 4.967 4.340 -0.001 0.000 0.281 322 L C -0.941 175.962 176.870 0.055 0.000 1.014 322 L CA -0.151 54.736 54.840 0.077 0.000 0.815 322 L CB 1.309 43.379 42.059 0.018 0.000 1.247 322 L HN 0.474 nan 8.230 nan 0.000 0.421 323 I N 6.922 127.548 120.570 0.094 0.000 2.464 323 I HA 0.325 4.494 4.170 -0.001 0.000 0.277 323 I C -2.259 173.895 176.117 0.062 0.000 1.040 323 I CA -1.695 59.643 61.300 0.065 0.000 1.153 323 I CB 1.416 39.468 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 -0.177 177.150 177.300 0.045 0.000 1.233 324 P CA 0.051 63.175 63.100 0.040 0.000 0.764 324 P CB 0.972 32.690 31.700 0.031 0.000 0.825 325 A N 2.757 125.610 122.820 0.055 0.000 2.795 325 A HA 0.694 5.013 4.320 -0.001 0.000 0.282 325 A C 0.133 177.747 177.584 0.050 0.000 0.964 325 A CA 0.070 52.140 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 5.139 4.320 -0.001 0.000 0.282 326 A C 0.374 177.971 177.584 0.023 0.000 1.117 326 A CA 0.217 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 1.293 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 4.705 4.470 -0.001 0.000 0.280 327 S C 0.071 174.641 174.600 -0.051 0.000 1.335 327 S CA 0.642 58.827 58.200 -0.024 0.000 1.025 327 S CB -0.376 62.805 63.200 -0.031 0.000 0.836 327 S HN 0.673 nan 8.310 nan 0.000 0.523 328 E N 0.585 120.700 120.200 -0.142 0.000 2.405 328 E HA 0.367 4.716 4.350 -0.001 0.000 0.253 328 E C -0.326 176.182 176.600 -0.154 0.000 1.257 328 E CA -0.975 55.309 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 0.086 120.437 120.400 -0.082 0.000 3.490 329 K HA -0.295 4.024 4.320 -0.001 0.000 0.273 329 K C 0.293 176.902 176.600 0.014 0.000 0.916 329 K CA 0.284 56.569 56.287 -0.003 0.000 0.718 329 K CB -0.915 31.560 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 4.537 4.340 -0.001 0.000 0.199 330 Q C 0.414 176.463 176.000 0.083 0.000 0.945 330 Q CA 0.836 56.666 55.803 0.046 0.000 0.861 330 Q CB 0.556 29.317 28.738 0.039 0.000 0.953 330 Q HN 0.496 nan 8.270 nan 0.000 0.490 331 L N 2.395 123.699 121.223 0.135 0.000 2.375 331 L HA 0.242 4.581 4.340 -0.001 0.000 0.276 331 L C 0.230 177.199 176.870 0.166 0.000 1.162 331 L CA -0.468 54.503 54.840 0.219 0.000 0.991 331 L CB -0.124 42.177 42.059 0.403 0.000 1.315 331 L HN 0.186 nan 8.230 nan 0.000 0.431 332 T N -2.197 112.407 114.554 0.082 0.000 2.884 332 T HA 0.171 4.520 4.350 -0.001 0.000 0.277 332 T C 1.113 175.791 174.700 -0.036 0.000 0.976 332 T CA -0.782 61.335 62.100 0.027 0.000 0.956 332 T CB 1.572 70.451 68.868 0.020 0.000 1.113 332 T HN 0.477 nan 8.240 nan 0.000 0.554 333 K N 0.047 120.412 120.400 -0.058 0.000 2.211 333 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 333 K C 1.649 178.210 176.600 -0.064 0.000 1.047 333 K CA 1.442 57.674 56.287 -0.092 0.000 0.935 333 K CB -0.504 31.957 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 0.003 4.473 4.470 -0.001 0.000 0.219 334 S C 0.594 175.194 174.600 -0.000 0.000 0.960 334 S CA 0.509 58.700 58.200 -0.014 0.000 0.925 334 S CB -0.063 63.134 63.200 -0.005 0.000 0.775 334 S HN 0.588 nan 8.310 nan 0.000 0.525 335 N N -0.118 118.586 118.700 0.006 0.000 1.941 335 N HA 0.202 4.941 4.740 -0.001 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 4.320 4.320 -0.001 0.000 0.218 336 A C -0.472 177.150 177.584 0.063 0.000 1.193 336 A CA 1.804 53.821 52.037 -0.033 0.000 0.629 336 A CB -1.725 16.883 19.000 -0.654 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 0.486 177.824 177.300 0.064 0.000 1.162 337 P CA 1.373 64.484 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 -2.582 117.974 120.500 0.093 0.000 2.534 338 R HA 0.161 4.500 4.340 -0.001 0.000 0.438 338 R C 0.945 177.309 176.300 0.108 0.000 0.913 338 R CA -0.022 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 0.477 120.488 119.914 0.161 0.000 2.913 339 V HA -0.131 3.988 4.120 -0.001 0.000 0.260 339 V C 1.088 177.239 176.094 0.094 0.000 1.098 339 V CA 1.366 63.748 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 4.109 4.320 -0.001 0.000 0.257 340 K C -0.069 176.572 176.600 0.069 0.000 0.958 340 K CA 0.970 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 0.518 123.365 122.820 0.046 0.000 2.371 341 A HA 0.468 4.787 4.320 -0.001 0.000 0.311 341 A C 0.604 178.192 177.584 0.006 0.000 1.068 341 A CA -0.977 51.081 52.037 0.034 0.000 0.744 341 A CB 1.481 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 0.833 121.247 120.400 0.022 0.000 2.155 342 K HA 0.116 4.435 4.320 -0.001 0.000 0.203 342 K C 0.061 176.647 176.600 -0.023 0.000 1.052 342 K CA 1.366 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 4.447 4.170 -0.001 0.000 0.291 343 I C -0.486 175.575 176.117 -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 5.707 126.177 120.570 -0.167 0.000 2.354 344 I HA 0.387 4.557 4.170 -0.001 0.000 0.286 344 I C 0.256 176.291 176.117 -0.137 0.000 1.007 344 I CA -0.388 60.800 61.300 -0.186 0.000 1.167 344 I CB 1.562 39.352 38.000 -0.350 0.000 1.320 344 I HN 0.615 nan 8.210 nan 0.000 0.458 345 A N 6.173 128.946 122.820 -0.079 0.000 2.506 345 A HA 0.288 4.607 4.320 -0.001 0.000 0.320 345 A C 0.285 177.838 177.584 -0.052 0.000 1.424 345 A CA -0.412 51.586 52.037 -0.066 0.000 1.044 345 A CB -0.279 18.698 19.000 -0.039 0.000 1.140 345 A HN 0.719 nan 8.150 nan 0.000 0.538 346 E N 2.415 122.579 120.200 -0.061 0.000 1.774 346 E HA 0.121 4.471 4.350 -0.001 0.000 0.265 346 E C 1.365 177.952 176.600 -0.022 0.000 1.207 346 E CA 0.124 56.505 56.400 -0.032 0.000 1.054 346 E CB 0.369 30.052 29.700 -0.028 0.000 1.074 346 E HN 0.827 nan 8.360 nan 0.000 0.433 347 G N 2.253 111.046 108.800 -0.011 0.000 2.430 347 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.216 347 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.216 347 G C 0.716 175.623 174.900 0.011 0.000 1.146 347 G CA 0.371 45.466 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 4.855 4.320 -0.001 0.000 0.288 348 A C 0.108 177.737 177.584 0.076 0.000 1.094 348 A CA -0.632 51.434 52.037 0.048 0.000 0.828 348 A CB 0.390 19.419 19.000 0.048 0.000 1.091 348 A HN 0.208 nan 8.150 nan 0.000 0.493 349 N N 0.178 118.947 118.700 0.114 0.000 2.488 349 N HA 0.313 5.052 4.740 -0.001 0.000 0.274 349 N C 0.850 176.527 175.510 0.278 0.000 1.111 349 N CA 1.236 54.403 53.050 0.195 0.000 0.974 349 N CB 1.038 39.669 38.487 0.240 0.000 1.089 349 N HN 1.151 nan 8.380 nan 0.000 0.465 350 G N 3.394 112.397 108.800 0.337 0.000 2.412 350 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.297 350 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.297 350 G C -1.751 173.314 174.900 0.275 0.000 0.965 350 G CA -0.360 45.006 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 1.346 178.739 177.300 0.154 0.000 1.155 351 P CA 1.757 64.924 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 -2.637 112.033 114.554 0.193 0.000 2.794 352 T HA 0.407 4.756 4.350 -0.001 0.000 0.280 352 T C 0.111 175.002 174.700 0.319 0.000 0.987 352 T CA -0.504 61.754 62.100 0.263 0.000 0.993 352 T CB 0.420 69.495 68.868 0.346 0.000 0.939 352 T HN -0.259 nan 8.240 nan 0.000 0.449 353 T N 6.162 120.873 114.554 0.262 0.000 2.898 353 T HA 0.238 4.587 4.350 -0.001 0.000 0.301 353 T C -1.384 173.465 174.700 0.249 0.000 1.049 353 T CA -1.010 61.233 62.100 0.239 0.000 1.095 353 T CB 0.918 69.850 68.868 0.105 0.000 0.976 353 T HN 0.440 nan 8.240 nan 0.000 0.539 354 P HA -0.163 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 1.051 64.277 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 -0.742 119.063 119.800 0.009 0.000 2.045 355 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 355 Q C 2.281 178.200 176.000 -0.135 0.000 0.991 355 Q CA 2.194 57.966 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 1.461 124.180 122.820 -0.168 0.000 1.940 356 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 356 A C 1.873 179.070 177.584 -0.644 0.000 1.176 356 A CA 1.791 53.541 52.037 -0.478 0.000 0.631 356 A CB -0.508 18.323 19.000 -0.282 0.000 0.814 356 A HN 0.314 nan 8.150 nan 0.000 0.446 357 D N -0.491 119.845 120.400 -0.108 0.000 2.092 357 D HA -0.181 4.458 4.640 -0.001 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 0.577 nan 8.370 nan 0.000 0.450 358 K N 0.830 121.202 120.400 -0.047 0.000 2.020 358 K HA -0.192 4.127 4.320 -0.001 0.000 0.212 358 K C 2.380 178.936 176.600 -0.072 0.000 1.050 358 K CA 1.101 57.363 56.287 -0.042 0.000 0.929 358 K CB -0.255 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 0.397 120.855 120.570 -0.188 0.000 2.099 359 I HA -0.313 3.856 4.170 -0.001 0.000 0.239 359 I C 2.200 178.261 176.117 -0.094 0.000 1.066 359 I CA 1.707 62.887 61.300 -0.200 0.000 1.324 359 I CB -0.419 37.366 38.000 -0.360 0.000 1.037 359 I HN 0.170 nan 8.210 nan 0.000 0.401 360 F N 0.454 120.413 119.950 0.016 0.000 2.115 360 F HA -0.306 4.220 4.527 -0.001 0.000 0.300 360 F C 2.439 178.246 175.800 0.012 0.000 1.092 360 F CA 0.983 58.991 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 4.107 4.340 -0.001 0.000 0.208 361 L C 2.428 179.345 176.870 0.078 0.000 1.071 361 L CA 1.582 56.484 54.840 0.104 0.000 0.745 361 L CB -0.679 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 -0.129 120.102 120.200 0.052 0.000 2.023 362 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 362 E C 2.184 178.817 176.600 0.054 0.000 1.003 362 E CA 1.029 57.451 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 -0.091 4.249 4.340 -0.001 0.000 0.219 363 R C 0.371 176.728 176.300 0.094 0.000 1.107 363 R CA 0.444 56.599 56.100 0.091 0.000 1.021 363 R CB -0.688 29.695 30.300 0.137 0.000 0.852 363 R HN 0.349 nan 8.270 nan 0.000 0.475 364 N N 0.460 119.218 118.700 0.096 0.000 2.725 364 N HA -0.170 4.569 4.740 -0.001 0.000 0.256 364 N C -1.181 174.382 175.510 0.089 0.000 1.087 364 N CA 0.272 53.372 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 1.359 121.996 120.570 0.112 0.000 2.530 365 I HA 0.362 4.531 4.170 -0.001 0.000 0.297 365 I C 0.523 176.653 176.117 0.022 0.000 1.011 365 I CA -0.647 60.689 61.300 0.060 0.000 1.107 365 I CB 1.966 39.994 38.000 0.047 0.000 1.285 365 I HN 0.139 nan 8.210 nan 0.000 0.436 366 M N 6.179 125.758 119.600 -0.036 0.000 2.088 366 M HA 0.417 4.896 4.480 -0.001 0.000 0.346 366 M C -1.483 174.718 176.300 -0.165 0.000 1.111 366 M CA -0.581 54.672 55.300 -0.078 0.000 1.017 366 M CB 0.946 33.507 32.600 -0.064 0.000 1.568 366 M HN 0.322 nan 8.290 nan 0.000 0.445 367 V N 7.281 127.090 119.914 -0.174 0.000 2.328 367 V HA 0.344 4.463 4.120 -0.001 0.000 0.278 367 V C 0.088 176.049 176.094 -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 7.706 128.126 120.570 -0.251 0.000 2.436 368 I HA 0.203 4.372 4.170 -0.001 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 38.822 38.000 -0.303 0.000 1.408 368 I HN 0.386 nan 8.210 nan 0.000 0.516 369 P HA -0.094 nan 4.420 nan 0.000 0.263 369 P C 0.316 177.620 177.300 0.008 0.000 1.175 369 P CA 0.050 63.128 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 4.040 124.441 120.400 0.001 0.000 2.218 370 D HA -0.156 4.483 4.640 -0.001 0.000 0.204 370 D C 1.540 177.851 176.300 0.018 0.000 0.976 370 D CA 0.813 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 0.258 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 4.173 4.340 -0.001 0.000 0.230 371 L C 1.248 178.162 176.870 0.074 0.000 1.163 371 L CA 1.408 56.273 54.840 0.042 0.000 0.826 371 L CB -0.326 41.746 42.059 0.022 0.000 0.943 371 L HN 0.176 nan 8.230 nan 0.000 0.452 372 Y N -2.376 117.899 120.300 -0.041 0.000 2.728 372 Y HA 0.076 4.625 4.550 -0.001 0.000 0.267 372 Y C 1.891 177.779 175.900 -0.020 0.000 1.169 372 Y CA -0.084 57.997 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 -0.165 nan 8.280 nan 0.000 0.482 373 L N 1.988 122.971 121.223 -0.401 0.000 2.046 373 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 373 L C 0.437 177.130 176.870 -0.294 0.000 1.077 373 L CA 2.776 57.355 54.840 -0.435 0.000 0.747 373 L CB -0.769 41.182 42.059 -0.179 0.000 0.896 373 L HN 0.659 nan 8.230 nan 0.000 0.432 374 N N -0.875 117.722 118.700 -0.172 0.000 2.295 374 N HA 0.092 4.831 4.740 -0.001 0.000 0.221 374 N C 1.048 176.491 175.510 -0.112 0.000 1.129 374 N CA 0.592 53.574 53.050 -0.114 0.000 0.836 374 N CB 0.205 38.661 38.487 -0.050 0.000 1.040 374 N HN 0.118 nan 8.380 nan 0.000 0.494 375 A N 0.059 122.782 122.820 -0.161 0.000 2.209 375 A HA 0.187 4.506 4.320 -0.001 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 -0.894 18.029 19.000 -0.128 0.000 0.790 375 A HN 0.445 nan 8.150 nan 0.000 0.472 376 G N -0.460 108.258 108.800 -0.137 0.000 2.471 376 G HA2 0.087 4.046 3.960 -0.001 0.000 0.219 376 G HA3 0.087 4.046 3.960 -0.001 0.000 0.219 376 G C 1.309 176.142 174.900 -0.112 0.000 1.125 376 G CA 1.066 46.097 45.100 -0.115 0.000 0.775 376 G HN 0.584 nan 8.290 nan 0.000 0.548 377 G N 0.814 109.557 108.800 -0.094 0.000 2.395 377 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.214 377 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.214 377 G C 1.874 176.730 174.900 -0.074 0.000 1.177 377 G CA 1.550 46.604 45.100 -0.078 0.000 0.794 377 G HN 0.549 nan 8.290 nan 0.000 0.532 378 V N -0.691 119.188 119.914 -0.059 0.000 2.626 378 V HA -0.086 4.033 4.120 -0.001 0.000 0.252 378 V C 2.667 178.715 176.094 -0.077 0.000 1.067 378 V CA 2.277 64.567 62.300 -0.017 0.000 1.081 378 V CB -1.328 30.502 31.823 0.011 0.000 0.686 378 V HN 0.247 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 4.230 4.350 -0.001 0.000 0.262 379 T C 2.019 176.231 174.700 -0.813 0.000 1.045 379 T CA 1.985 63.830 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 1.385 120.952 119.914 -0.578 0.000 2.490 380 V HA -0.141 3.978 4.120 -0.001 0.000 0.250 380 V C 2.689 178.669 176.094 -0.190 0.000 1.061 380 V CA 1.580 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 4.304 4.470 -0.001 0.000 0.231 381 S C 1.855 176.553 174.600 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 0.739 nan 8.310 nan 0.000 0.495 382 Y N 1.145 121.447 120.300 0.003 0.000 2.263 382 Y HA 0.004 4.553 4.550 -0.001 0.000 0.292 382 Y C 1.395 177.453 175.900 0.262 0.000 1.130 382 Y CA 1.078 59.269 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 0.569 120.501 119.950 -0.031 0.000 2.604 383 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 383 F C 2.470 178.224 175.800 -0.076 0.000 1.131 383 F CA 0.942 58.867 58.000 -0.125 0.000 1.457 383 F CB -1.127 37.852 39.000 -0.036 0.000 1.095 383 F HN 0.269 nan 8.300 nan 0.000 0.574 384 Q N 0.178 120.059 119.800 0.134 0.000 2.165 384 Q HA -0.048 4.292 4.340 -0.001 0.000 0.197 384 Q C 2.417 178.440 176.000 0.038 0.000 0.952 384 Q CA 0.585 56.429 55.803 0.069 0.000 0.848 384 Q CB 0.054 28.817 28.738 0.042 0.000 0.931 384 Q HN 0.392 nan 8.270 nan 0.000 0.470 385 I N 0.598 121.209 120.570 0.068 0.000 2.179 385 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 385 I C 1.791 177.910 176.117 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 38.073 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 4.041 4.340 -0.001 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 -0.115 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 -0.814 119.560 120.400 -0.045 0.000 2.032 387 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 387 K C 1.927 178.460 176.600 -0.111 0.000 1.048 387 K CA 1.674 57.936 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 1.048 119.677 118.700 -0.118 0.000 2.104 388 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 388 N C 1.813 177.063 175.510 -0.434 0.000 1.024 388 N CA 1.191 54.116 53.050 -0.208 0.000 0.853 388 N CB -0.265 38.163 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 -0.261 0.000 2.017 389 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 389 L C 1.598 178.313 176.870 -0.259 0.000 1.073 389 L CA 1.067 55.766 54.840 -0.236 0.000 0.745 389 L CB -0.633 41.385 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 4.547 4.740 -0.001 0.000 0.183 390 N C 0.412 175.920 175.510 -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 38.074 38.487 -0.089 0.000 0.965 390 N HN 0.431 nan 8.380 nan 0.000 0.438 391 H N -2.609 116.442 119.070 -0.031 0.000 3.047 391 H HA -0.127 4.429 4.556 -0.001 0.000 0.263 391 H C -0.800 174.501 175.328 -0.044 0.000 1.168 391 H CA 0.754 56.782 56.048 -0.034 0.000 1.152 391 H CB -1.613 28.131 29.762 -0.030 0.000 1.278 391 H HN 0.019 nan 8.280 nan 0.000 0.339 392 V N -1.299 118.619 119.914 0.007 0.000 2.808 392 V HA 0.503 4.622 4.120 -0.001 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 2.343 34.119 31.823 -0.078 0.000 1.014 392 V HN 0.259 nan 8.190 nan 0.000 0.425 393 S N 2.330 118.029 115.700 -0.001 0.000 2.549 393 S HA 0.461 4.930 4.470 -0.001 0.000 0.279 393 S C -0.426 174.190 174.600 0.026 0.000 1.321 393 S CA -0.390 57.838 58.200 0.047 0.000 1.054 393 S CB 0.116 63.367 63.200 0.084 0.000 0.899 393 S HN 0.688 nan 8.310 nan 0.000 0.497 394 Y N 2.356 122.629 120.300 -0.045 0.000 2.810 394 Y HA 0.267 4.817 4.550 -0.001 0.000 0.332 394 Y C 1.667 177.443 175.900 -0.207 0.000 1.243 394 Y CA 2.005 60.038 58.100 -0.113 0.000 1.537 394 Y CB -0.125 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 3.406 111.947 108.800 -0.431 0.000 2.527 395 G HA2 -0.456 3.504 3.960 -0.001 0.000 0.218 395 G HA3 -0.456 3.504 3.960 -0.001 0.000 0.218 395 G C 1.243 175.399 174.900 -1.240 0.000 1.177 395 G CA 0.616 44.947 45.100 -1.281 0.000 0.695 395 G HN 0.750 nan 8.290 nan 0.000 0.517 396 R N 1.418 121.668 120.500 -0.416 0.000 2.234 396 R HA -0.118 4.221 4.340 -0.001 0.000 0.262 396 R C 2.363 178.608 176.300 -0.090 0.000 1.150 396 R CA 2.884 58.969 56.100 -0.025 0.000 0.981 396 R CB -1.028 29.295 30.300 0.038 0.000 0.899 396 R HN 0.634 nan 8.270 nan 0.000 0.458 397 L N -0.685 120.416 121.223 -0.204 0.000 2.270 397 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 397 L C 2.191 178.978 176.870 -0.137 0.000 1.104 397 L CA 1.520 56.273 54.840 -0.146 0.000 0.804 397 L CB -0.287 41.674 42.059 -0.162 0.000 0.937 397 L HN 0.604 nan 8.230 nan 0.000 0.450 398 T N -4.701 109.711 114.554 -0.237 0.000 3.018 398 T HA 0.042 4.391 4.350 -0.001 0.000 0.246 398 T C 1.673 176.362 174.700 -0.017 0.000 1.026 398 T CA -0.106 61.920 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 2.436 122.397 119.950 0.018 0.000 2.068 399 F HA -0.319 4.207 4.527 -0.001 0.000 0.289 399 F C 2.686 178.476 175.800 -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 38.662 39.000 -0.013 0.000 0.955 399 F HN 0.187 nan 8.300 nan 0.000 0.501 400 K N -0.624 119.906 120.400 0.216 0.000 1.985 400 K HA -0.255 4.064 4.320 -0.001 0.000 0.210 400 K C 2.112 178.762 176.600 0.084 0.000 1.047 400 K CA 1.712 58.070 56.287 0.117 0.000 0.932 400 K CB -0.673 31.894 32.500 0.113 0.000 0.716 400 K HN 0.263 nan 8.250 nan 0.000 0.439 401 Y N 2.179 122.493 120.300 0.023 0.000 2.081 401 Y HA -0.281 4.268 4.550 -0.001 0.000 0.280 401 Y C 2.261 178.165 175.900 0.007 0.000 1.163 401 Y CA 1.996 60.105 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 0.219 nan 8.280 nan 0.000 0.498 402 E N 0.247 120.499 120.200 0.085 0.000 2.065 402 E HA -0.311 4.038 4.350 -0.001 0.000 0.201 402 E C 2.405 178.930 176.600 -0.126 0.000 1.016 402 E CA 1.730 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 0.488 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 4.186 4.340 -0.001 0.000 0.230 403 R C 1.869 177.929 176.300 -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 -0.284 0.000 0.834 403 R HN 0.045 nan 8.270 nan 0.000 0.429 404 D N 0.199 120.463 120.400 -0.227 0.000 2.177 404 D HA -0.198 4.442 4.640 -0.001 0.000 0.189 404 D C 1.948 178.217 176.300 -0.051 0.000 1.002 404 D CA 1.722 55.648 54.000 -0.124 0.000 0.845 404 D CB -0.723 40.049 40.800 -0.047 0.000 0.960 404 D HN 0.141 nan 8.370 nan 0.000 0.447 405 S N -0.087 115.510 115.700 -0.172 0.000 2.372 405 S HA -0.226 4.243 4.470 -0.001 0.000 0.227 405 S C 1.760 176.362 174.600 0.003 0.000 1.044 405 S CA 1.403 59.533 58.200 -0.116 0.000 1.050 405 S CB -0.441 62.522 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 -0.157 4.582 4.740 -0.001 0.000 0.193 406 N C 1.676 177.248 175.510 0.103 0.000 1.030 406 N CA 1.742 54.794 53.050 0.005 0.000 0.856 406 N CB -0.242 38.189 38.487 -0.093 0.000 1.023 406 N HN 0.542 nan 8.380 nan 0.000 0.424 407 Y N -0.031 120.267 120.300 -0.004 0.000 2.128 407 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 407 Y C 2.418 178.279 175.900 -0.064 0.000 1.154 407 Y CA 1.053 59.120 58.100 -0.056 0.000 1.149 407 Y CB -0.296 38.072 38.460 -0.153 0.000 0.976 407 Y HN 0.285 nan 8.280 nan 0.000 0.505 408 H N -0.442 118.707 119.070 0.133 0.000 2.319 408 H HA -0.239 4.316 4.556 -0.001 0.000 0.299 408 H C 2.216 177.572 175.328 0.046 0.000 1.092 408 H CA 1.812 57.894 56.048 0.057 0.000 1.302 408 H CB -0.370 29.395 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 4.107 4.340 -0.001 0.000 0.213 409 L C 1.950 178.867 176.870 0.078 0.000 1.072 409 L CA 1.414 56.315 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 -1.243 120.041 121.223 0.102 0.000 1.976 410 L HA -0.276 4.064 4.340 -0.001 0.000 0.209 410 L C 2.656 179.550 176.870 0.039 0.000 1.071 410 L CA 1.695 56.575 54.840 0.066 0.000 0.746 410 L CB -0.577 41.551 42.059 0.115 0.000 0.890 410 L HN 0.402 nan 8.230 nan 0.000 0.432 411 M N -0.212 119.419 119.600 0.051 0.000 2.337 411 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 411 M C 2.133 178.447 176.300 0.025 0.000 1.067 411 M CA 1.542 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 0.123 nan 8.290 nan 0.000 0.431 412 S N -0.594 115.129 115.700 0.038 0.000 2.325 412 S HA -0.130 4.339 4.470 -0.001 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 -1.121 62.095 63.200 0.025 0.000 0.939 412 S HN 0.594 nan 8.310 nan 0.000 0.438 413 V N 1.929 121.832 119.914 -0.018 0.000 2.317 413 V HA -0.343 3.776 4.120 -0.001 0.000 0.251 413 V C 2.162 178.216 176.094 -0.066 0.000 1.065 413 V CA 2.677 64.949 62.300 -0.047 0.000 1.049 413 V CB -1.030 30.762 31.823 -0.052 0.000 0.651 413 V HN 0.572 nan 8.190 nan 0.000 0.450 414 Q N 0.209 119.979 119.800 -0.050 0.000 1.895 414 Q HA -0.306 4.033 4.340 -0.001 0.000 0.217 414 Q C 2.333 178.292 176.000 -0.068 0.000 1.003 414 Q CA 2.848 58.615 55.803 -0.061 0.000 0.871 414 Q CB -0.475 28.238 28.738 -0.042 0.000 0.941 414 Q HN 0.817 nan 8.270 nan 0.000 0.421 415 E N -0.218 119.956 120.200 -0.043 0.000 2.147 415 E HA -0.236 4.113 4.350 -0.001 0.000 0.199 415 E C 2.183 178.752 176.600 -0.052 0.000 1.005 415 E CA 1.388 57.766 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 0.713 116.378 115.700 -0.058 0.000 2.365 416 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 416 S C 1.983 176.507 174.600 -0.127 0.000 1.039 416 S CA 1.029 59.186 58.200 -0.071 0.000 1.033 416 S CB -0.240 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 1.311 122.422 121.223 -0.188 0.000 2.027 417 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 417 L C 2.641 179.334 176.870 -0.295 0.000 1.074 417 L CA 1.283 55.907 54.840 -0.360 0.000 0.745 417 L CB -0.818 41.018 42.059 -0.372 0.000 0.898 417 L HN 0.363 nan 8.230 nan 0.000 0.433 418 E N 0.285 120.398 120.200 -0.146 0.000 2.038 418 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 418 E C 2.234 178.831 176.600 -0.004 0.000 1.000 418 E CA 1.147 57.513 56.400 -0.057 0.000 0.803 418 E CB -0.326 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 4.100 4.340 -0.001 0.000 0.247 419 R C 2.162 178.499 176.300 0.061 0.000 1.151 419 R CA 1.926 58.036 56.100 0.017 0.000 0.971 419 R CB -0.006 30.296 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 4.293 4.320 -0.001 0.000 0.208 420 K C 1.121 177.962 176.600 0.402 0.000 1.038 420 K CA 1.413 57.831 56.287 0.217 0.000 0.943 420 K CB -0.236 32.425 32.500 0.268 0.000 0.736 420 K HN 0.175 nan 8.250 nan 0.000 0.440 421 F N 1.819 121.785 119.950 0.026 0.000 2.743 421 F HA 0.106 4.632 4.527 -0.001 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 -0.943 38.087 39.000 0.050 0.000 1.099 421 F HN 0.318 nan 8.300 nan 0.000 0.516 422 G N 1.871 110.794 108.800 0.205 0.000 3.475 422 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.670 422 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.670 422 G C 1.328 176.280 174.900 0.087 0.000 0.911 422 G CA 1.022 46.191 45.100 0.115 0.000 0.746 422 G HN 0.286 nan 8.290 nan 0.000 1.236 423 K N -0.297 120.151 120.400 0.079 0.000 2.288 423 K HA 0.044 4.363 4.320 -0.001 0.000 0.201 423 K C 2.149 178.791 176.600 0.069 0.000 1.048 423 K CA 1.489 57.811 56.287 0.059 0.000 0.956 423 K CB -0.419 32.112 32.500 0.052 0.000 0.746 423 K HN 0.695 nan 8.250 nan 0.000 0.461 424 H N -0.880 118.218 119.070 0.047 0.000 2.299 424 H HA -0.061 4.494 4.556 -0.001 0.000 0.302 424 H C 1.796 177.164 175.328 0.067 0.000 1.078 424 H CA 1.733 57.806 56.048 0.042 0.000 1.323 424 H CB -0.021 29.756 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 -0.190 3.769 3.960 -0.001 0.000 0.218 425 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 425 G C 1.523 176.346 174.900 -0.127 0.000 1.154 425 G CA 1.307 46.322 45.100 -0.142 0.000 0.767 425 G HN 0.803 nan 8.290 nan 0.000 0.552 426 G N -0.788 107.980 108.800 -0.054 0.000 4.297 426 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.359 426 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.359 426 G C 0.571 175.448 174.900 -0.038 0.000 1.454 426 G CA 1.346 46.424 45.100 -0.036 0.000 1.272 426 G HN 1.054 nan 8.290 nan 0.000 0.797 427 T N 2.202 116.724 114.554 -0.054 0.000 2.892 427 T HA 0.541 4.890 4.350 -0.001 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 0.908 69.752 68.868 -0.039 0.000 0.981 427 T HN 0.737 nan 8.240 nan 0.000 0.457 428 I N 2.915 123.451 120.570 -0.057 0.000 2.361 428 I HA 0.429 4.598 4.170 -0.001 0.000 0.282 428 I C -2.950 173.134 176.117 -0.054 0.000 1.075 428 I CA -3.592 57.673 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 62.916 63.100 -0.045 0.000 0.776 429 P CB 1.023 32.698 31.700 -0.042 0.000 0.888 430 I N 4.218 124.765 120.570 -0.039 0.000 2.330 430 I HA 0.306 4.475 4.170 -0.001 0.000 0.289 430 I C -0.170 175.940 176.117 -0.012 0.000 1.001 430 I CA -0.650 60.634 61.300 -0.028 0.000 1.193 430 I CB 1.172 39.155 38.000 -0.029 0.000 1.345 430 I HN 0.061 nan 8.210 nan 0.000 0.461 431 V N 7.842 127.758 119.914 0.004 0.000 2.588 431 V HA 0.454 4.573 4.120 -0.001 0.000 0.304 431 V C -2.046 174.102 176.094 0.090 0.000 1.042 431 V CA -1.432 60.887 62.300 0.031 0.000 0.877 431 V CB 2.144 33.970 31.823 0.005 0.000 0.996 431 V HN 0.612 nan 8.190 nan 0.000 0.425 432 P HA 0.130 nan 4.420 nan 0.000 0.268 432 P C 0.290 177.711 177.300 0.201 0.000 1.205 432 P CA 0.161 63.456 63.100 0.326 0.000 0.771 432 P CB 0.619 32.664 31.700 0.575 0.000 0.858 433 T N -0.422 114.242 114.554 0.184 0.000 2.619 433 T HA 0.179 4.528 4.350 -0.001 0.000 0.330 433 T C 1.513 176.288 174.700 0.126 0.000 1.037 433 T CA 0.252 62.424 62.100 0.120 0.000 1.005 433 T CB -0.047 68.882 68.868 0.102 0.000 1.084 433 T HN 0.420 nan 8.240 nan 0.000 0.521 434 A N 0.651 123.522 122.820 0.084 0.000 1.858 434 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 434 A C 2.273 179.901 177.584 0.074 0.000 1.190 434 A CA 1.888 53.963 52.037 0.064 0.000 0.617 434 A CB -1.294 17.732 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 4.150 4.350 -0.001 0.000 0.199 435 E C 1.665 178.346 176.600 0.136 0.000 1.011 435 E CA 1.526 57.986 56.400 0.099 0.000 0.815 435 E CB -0.623 29.139 29.700 0.102 0.000 0.755 435 E HN 0.591 nan 8.360 nan 0.000 0.451 436 F N 1.461 121.426 119.950 0.024 0.000 2.250 436 F HA -0.205 4.321 4.527 -0.001 0.000 0.301 436 F C 2.199 178.017 175.800 0.030 0.000 1.077 436 F CA 1.292 59.308 58.000 0.025 0.000 1.348 436 F CB -0.064 38.953 39.000 0.028 0.000 1.040 436 F HN -0.020 nan 8.300 nan 0.000 0.509 437 Q N 0.228 120.049 119.800 0.035 0.000 2.061 437 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 437 Q C 1.062 176.989 176.000 -0.122 0.000 0.984 437 Q CA 1.852 57.630 55.803 -0.041 0.000 0.846 437 Q CB -0.798 27.964 28.738 0.040 0.000 0.902 437 Q HN 0.406 nan 8.270 nan 0.000 0.421 438 D N -0.489 119.867 120.400 -0.072 0.000 2.504 438 D HA 0.028 4.667 4.640 -0.001 0.000 0.243 438 D C 0.454 176.691 176.300 -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 0.119 4.458 4.340 -0.001 0.000 0.326 439 R C 1.306 177.343 176.300 -0.438 0.000 0.875 439 R CA -0.135 55.823 56.100 -0.235 0.000 1.102 439 R CB 0.108 30.315 30.300 -0.155 0.000 1.749 439 R HN 0.101 nan 8.270 nan 0.000 0.487 440 I N 0.907 121.132 120.570 -0.575 0.000 2.454 440 I HA -0.118 4.051 4.170 -0.001 0.000 0.254 440 I C 1.259 177.154 176.117 -0.369 0.000 1.156 440 I CA 1.736 62.642 61.300 -0.657 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 0.582 116.161 115.700 -0.202 0.000 2.556 441 S HA 0.477 4.946 4.470 -0.001 0.000 0.216 441 S C 0.652 175.337 174.600 0.142 0.000 0.970 441 S CA 0.413 58.601 58.200 -0.020 0.000 0.912 441 S CB -0.560 62.641 63.200 0.001 0.000 0.790 441 S HN 0.826 nan 8.310 nan 0.000 0.504 442 G N 1.323 110.142 108.800 0.031 0.000 2.756 442 G HA2 0.118 4.078 3.960 -0.001 0.000 0.678 442 G HA3 0.118 4.078 3.960 -0.001 0.000 0.678 442 G C -0.214 174.769 174.900 0.138 0.000 1.349 442 G CA -0.794 44.350 45.100 0.074 0.000 0.847 442 G HN 0.693 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 0.764 5.083 4.320 -0.001 0.000 0.242 443 A C 1.100 178.779 177.584 0.159 0.000 1.075 443 A CA 1.256 53.319 52.037 0.044 0.000 0.777 443 A CB 0.226 19.153 19.000 -0.121 0.000 1.013 443 A HN 2.477 nan 8.150 nan 0.000 0.493 444 S N 0.099 115.872 115.700 0.123 0.000 2.739 444 S HA 0.392 4.861 4.470 -0.001 0.000 0.306 444 S C 0.882 175.474 174.600 -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 1.341 121.581 120.200 0.067 0.000 2.114 445 E HA -0.311 4.038 4.350 -0.001 0.000 0.199 445 E C 1.810 178.336 176.600 -0.124 0.000 1.008 445 E CA 1.929 58.321 56.400 -0.014 0.000 0.810 445 E CB -0.330 29.427 29.700 0.094 0.000 0.739 445 E HN 0.771 nan 8.360 nan 0.000 0.456 446 K N -0.142 120.174 120.400 -0.140 0.000 2.097 446 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 446 K C 1.484 177.895 176.600 -0.314 0.000 1.050 446 K CA 1.616 57.742 56.287 -0.268 0.000 0.938 446 K CB -0.075 32.319 32.500 -0.176 0.000 0.718 446 K HN 0.023 nan 8.250 nan 0.000 0.442 447 D N 1.571 121.882 120.400 -0.149 0.000 2.084 447 D HA -0.103 4.537 4.640 -0.001 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 -0.139 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 0.800 121.180 120.570 -0.317 0.000 2.163 448 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 448 I C 2.454 178.418 176.117 -0.255 0.000 1.085 448 I CA 0.786 61.834 61.300 -0.419 0.000 1.347 448 I CB -0.979 36.539 38.000 -0.803 0.000 1.044 448 I HN -0.064 nan 8.210 nan 0.000 0.408 449 V N 0.769 120.584 119.914 -0.165 0.000 2.220 449 V HA -0.328 3.791 4.120 -0.001 0.000 0.246 449 V C 2.407 178.602 176.094 0.169 0.000 1.049 449 V CA 2.133 64.485 62.300 0.087 0.000 1.003 449 V CB -1.112 30.708 31.823 -0.005 0.000 0.634 449 V HN 0.446 nan 8.190 nan 0.000 0.444 450 H N -0.063 119.071 119.070 0.107 0.000 2.253 450 H HA -0.186 4.369 4.556 -0.001 0.000 0.296 450 H C 2.653 178.057 175.328 0.127 0.000 1.074 450 H CA 1.812 57.925 56.048 0.109 0.000 1.263 450 H CB -0.361 29.442 29.762 0.069 0.000 1.363 450 H HN 0.462 nan 8.280 nan 0.000 0.489 451 S N 0.367 116.188 115.700 0.203 0.000 2.374 451 S HA -0.197 4.272 4.470 -0.001 0.000 0.227 451 S C 2.424 177.113 174.600 0.148 0.000 1.037 451 S CA 1.533 59.807 58.200 0.123 0.000 1.024 451 S CB -0.905 62.317 63.200 0.037 0.000 0.861 451 S HN 0.560 nan 8.310 nan 0.000 0.456 452 G N 1.475 110.354 108.800 0.132 0.000 2.421 452 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.216 452 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.216 452 G C 1.422 176.575 174.900 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 1.489 122.986 121.223 0.457 0.000 2.017 453 L HA 0.151 4.491 4.340 -0.001 0.000 0.208 453 L C 3.028 180.033 176.870 0.225 0.000 1.073 453 L CA 2.262 57.300 54.840 0.330 0.000 0.745 453 L CB -0.851 41.370 42.059 0.271 0.000 0.894 453 L HN 0.234 nan 8.230 nan 0.000 0.432 454 A N -0.958 121.977 122.820 0.190 0.000 1.892 454 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 454 A C 2.339 179.926 177.584 0.006 0.000 1.188 454 A CA 2.125 54.111 52.037 -0.086 0.000 0.631 454 A CB -1.372 17.564 19.000 -0.107 0.000 0.822 454 A HN 0.721 nan 8.150 nan 0.000 0.447 455 Y N 1.751 122.058 120.300 0.012 0.000 2.200 455 Y HA -0.177 4.372 4.550 -0.001 0.000 0.290 455 Y C 2.768 178.700 175.900 0.054 0.000 1.137 455 Y CA 2.358 60.472 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 0.420 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 4.210 4.350 -0.001 0.000 0.266 456 T C 1.902 176.537 174.700 -0.109 0.000 1.048 456 T CA 1.371 63.295 62.100 -0.294 0.000 1.139 456 T CB -0.352 68.483 68.868 -0.054 0.000 0.874 456 T HN 0.271 nan 8.240 nan 0.000 0.455 457 M N 1.269 120.868 119.600 -0.001 0.000 2.132 457 M HA 0.051 4.530 4.480 -0.001 0.000 0.263 457 M C 2.501 178.890 176.300 0.148 0.000 1.065 457 M CA 1.475 56.838 55.300 0.104 0.000 1.122 457 M CB -0.975 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 0.381 120.591 120.200 0.018 0.000 2.150 458 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 458 E C 2.106 178.675 176.600 -0.050 0.000 0.985 458 E CA 1.014 57.407 56.400 -0.012 0.000 0.814 458 E CB -0.007 29.675 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 4.302 4.340 -0.001 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 0.568 116.234 115.700 -0.056 0.000 2.442 460 S HA -0.085 4.384 4.470 -0.001 0.000 0.236 460 S C 1.828 176.299 174.600 -0.214 0.000 1.007 460 S CA 0.889 59.063 58.200 -0.043 0.000 0.965 460 S CB -0.033 63.239 63.200 0.119 0.000 0.773 460 S HN 0.542 nan 8.310 nan 0.000 0.504 461 A N 2.406 125.083 122.820 -0.239 0.000 1.841 461 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 461 A C 2.154 179.518 177.584 -0.366 0.000 1.195 461 A CA 1.222 52.984 52.037 -0.458 0.000 0.611 461 A CB -0.552 18.259 19.000 -0.315 0.000 0.835 461 A HN 0.389 nan 8.150 nan 0.000 0.443 462 R N -0.653 119.694 120.500 -0.254 0.000 2.117 462 R HA -0.203 4.136 4.340 -0.001 0.000 0.243 462 R C 2.558 178.783 176.300 -0.124 0.000 1.143 462 R CA 1.655 57.647 56.100 -0.180 0.000 0.968 462 R CB -0.360 29.874 30.300 -0.111 0.000 0.863 462 R HN 0.793 nan 8.270 nan 0.000 0.444 463 Q N 0.930 120.661 119.800 -0.115 0.000 2.096 463 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 463 Q C 2.004 177.964 176.000 -0.067 0.000 0.982 463 Q CA 1.584 57.343 55.803 -0.073 0.000 0.850 463 Q CB -0.028 28.669 28.738 -0.069 0.000 0.901 463 Q HN 0.408 nan 8.270 nan 0.000 0.422 464 I N 0.002 120.501 120.570 -0.118 0.000 2.252 464 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 464 I C 2.503 178.618 176.117 -0.004 0.000 1.102 464 I CA 0.969 62.224 61.300 -0.074 0.000 1.385 464 I CB -0.223 37.704 38.000 -0.121 0.000 1.064 464 I HN 0.309 nan 8.210 nan 0.000 0.414 465 M N 0.154 119.731 119.600 -0.039 0.000 2.059 465 M HA -0.219 4.261 4.480 -0.001 0.000 0.259 465 M C 2.511 178.851 176.300 0.067 0.000 1.072 465 M CA 1.979 57.304 55.300 0.043 0.000 1.117 465 M CB -0.409 32.180 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 -0.147 4.193 4.340 -0.001 0.000 0.246 466 R C 2.137 178.464 176.300 0.045 0.000 1.146 466 R CA 2.139 58.250 56.100 0.017 0.000 0.962 466 R CB -0.948 29.351 30.300 -0.002 0.000 0.863 466 R HN 0.405 nan 8.270 nan 0.000 0.442 467 T N 0.204 114.803 114.554 0.076 0.000 2.777 467 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 467 T C 1.906 176.732 174.700 0.210 0.000 1.040 467 T CA 1.221 63.420 62.100 0.165 0.000 1.141 467 T CB -0.268 68.679 68.868 0.132 0.000 0.868 467 T HN 0.401 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 4.253 4.320 -0.001 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 -0.987 118.679 119.600 0.110 0.000 2.074 469 M HA -0.038 4.441 4.480 -0.001 0.000 0.258 469 M C 2.161 178.446 176.300 -0.024 0.000 1.083 469 M CA 2.029 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 4.067 4.320 -0.001 0.000 0.208 470 K C 0.729 177.040 176.600 -0.481 0.000 1.046 470 K CA 1.963 58.057 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 -0.231 120.067 120.300 -0.004 0.000 2.531 471 Y HA 0.232 4.781 4.550 -0.001 0.000 0.249 471 Y C 0.026 175.925 175.900 -0.002 0.000 1.168 471 Y CA -0.539 57.556 58.100 -0.008 0.000 1.226 471 Y CB 0.667 39.118 38.460 -0.015 0.000 1.177 471 Y HN 0.083 nan 8.280 nan 0.000 0.527 472 N N 0.413 119.174 118.700 0.102 0.000 2.747 472 N HA -0.220 4.519 4.740 -0.001 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 0.456 nan 8.380 nan 0.000 0.555 473 L N -0.756 120.535 121.223 0.115 0.000 2.217 473 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 473 L C 2.151 179.081 176.870 0.101 0.000 1.107 473 L CA 1.339 56.236 54.840 0.094 0.000 0.783 473 L CB -0.523 41.589 42.059 0.089 0.000 0.919 473 L HN 0.525 nan 8.230 nan 0.000 0.442 474 G N 0.798 109.676 108.800 0.130 0.000 2.846 474 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.317 474 G HA3 -0.375 3.584 3.960 -0.001 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 1.515 122.845 121.223 0.178 0.000 2.928 475 L HA 0.359 4.698 4.340 -0.001 0.000 0.246 475 L C 0.365 177.274 176.870 0.066 0.000 1.239 475 L CA 0.127 55.065 54.840 0.163 0.000 1.035 475 L CB 0.607 42.748 42.059 0.136 0.000 1.360 475 L HN 0.390 nan 8.230 nan 0.000 0.529 476 D N 0.340 120.777 120.400 0.062 0.000 3.163 476 D HA 0.137 4.776 4.640 -0.001 0.000 0.284 476 D C 1.483 177.779 176.300 -0.008 0.000 1.368 476 D CA -0.108 53.903 54.000 0.019 0.000 0.895 476 D CB 0.256 41.071 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 4.105 4.340 -0.001 0.000 0.213 477 L C 2.553 179.382 176.870 -0.067 0.000 1.079 477 L CA 1.194 55.978 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 4.098 4.340 -0.001 0.000 0.231 478 R C 2.400 178.721 176.300 0.035 0.000 1.129 478 R CA 2.535 58.613 56.100 -0.037 0.000 0.915 478 R CB -0.806 29.406 30.300 -0.147 0.000 0.837 478 R HN 0.315 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 4.313 4.350 -0.001 0.000 0.271 479 T C 1.626 176.307 174.700 -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 0.763 123.576 122.820 -0.011 0.000 1.898 480 A HA 0.514 4.833 4.320 -0.001 0.000 0.214 480 A C 2.815 180.393 177.584 -0.010 0.000 1.183 480 A CA 1.345 53.379 52.037 -0.005 0.000 0.622 480 A CB -1.267 17.753 19.000 0.033 0.000 0.824 480 A HN 0.716 nan 8.150 nan 0.000 0.444 481 A N -1.258 121.564 122.820 0.004 0.000 1.902 481 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 481 A C 2.078 179.629 177.584 -0.054 0.000 1.181 481 A CA 1.554 53.578 52.037 -0.021 0.000 0.623 481 A CB -0.844 18.152 19.000 -0.007 0.000 0.818 481 A HN 0.542 nan 8.150 nan 0.000 0.443 482 Y N -0.343 119.878 120.300 -0.132 0.000 2.224 482 Y HA -0.168 4.381 4.550 -0.001 0.000 0.289 482 Y C 2.635 178.393 175.900 -0.237 0.000 1.146 482 Y CA 1.436 59.415 58.100 -0.202 0.000 1.182 482 Y CB -0.504 37.800 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 3.755 4.120 -0.001 0.000 0.251 483 V C 1.823 177.855 176.094 -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 0.805 119.467 118.700 -0.062 0.000 2.092 484 N HA -0.058 4.682 4.740 -0.001 0.000 0.189 484 N C 1.891 177.391 175.510 -0.017 0.000 1.040 484 N CA 1.679 54.712 53.050 -0.027 0.000 0.845 484 N CB -0.925 37.548 38.487 -0.024 0.000 1.017 484 N HN 0.431 nan 8.380 nan 0.000 0.426 485 A N 0.702 123.492 122.820 -0.050 0.000 2.139 485 A HA -0.094 4.225 4.320 -0.001 0.000 0.221 485 A C 2.130 179.758 177.584 0.073 0.000 1.159 485 A CA 1.033 53.065 52.037 -0.008 0.000 0.662 485 A CB -0.740 18.180 19.000 -0.134 0.000 0.796 485 A HN 0.295 nan 8.150 nan 0.000 0.463 486 I N -0.724 119.840 120.570 -0.010 0.000 2.867 486 I HA -0.111 4.058 4.170 -0.001 0.000 0.265 486 I C 2.335 178.527 176.117 0.124 0.000 1.162 486 I CA 1.079 62.394 61.300 0.026 0.000 1.471 486 I CB -0.168 37.674 38.000 -0.263 0.000 1.123 486 I HN 0.556 nan 8.210 nan 0.000 0.440 487 E N 1.280 121.526 120.200 0.077 0.000 2.385 487 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 487 E C 1.658 178.391 176.600 0.222 0.000 1.013 487 E CA 0.309 56.800 56.400 0.152 0.000 0.866 487 E CB 0.044 29.781 29.700 0.061 0.000 0.832 487 E HN 0.412 nan 8.360 nan 0.000 0.500 488 K N 1.007 121.508 120.400 0.169 0.000 2.005 488 K HA 0.013 4.333 4.320 -0.001 0.000 0.206 488 K C 2.072 178.795 176.600 0.204 0.000 1.044 488 K CA 1.058 57.435 56.287 0.150 0.000 0.942 488 K CB -0.010 32.550 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 3.913 4.120 -0.001 0.000 0.265 489 V C 1.668 178.028 176.094 0.443 0.000 1.121 489 V CA 1.428 63.940 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 0.698 120.784 119.950 0.227 0.000 2.274 490 F HA 0.114 4.641 4.527 -0.001 0.000 0.288 490 F C 2.467 178.377 175.800 0.183 0.000 1.069 490 F CA 1.198 59.316 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 0.214 120.845 120.500 0.219 0.000 2.105 491 R HA -0.144 4.195 4.340 -0.001 0.000 0.239 491 R C 1.944 178.236 176.300 -0.013 0.000 1.135 491 R CA 1.952 58.107 56.100 0.091 0.000 0.967 491 R CB -0.539 29.845 30.300 0.141 0.000 0.861 491 R HN 0.304 nan 8.270 nan 0.000 0.442 492 V N 0.029 119.959 119.914 0.026 0.000 2.237 492 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 492 V C 1.898 177.932 176.094 -0.101 0.000 1.046 492 V CA 1.899 64.177 62.300 -0.036 0.000 1.007 492 V CB -0.833 30.964 31.823 -0.045 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 4.243 4.550 -0.001 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 37.609 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 4.498 4.740 -0.001 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 -0.400 119.733 120.200 -0.111 0.000 2.516 495 E HA 0.016 4.365 4.350 -0.001 0.000 0.199 495 E C 0.866 177.434 176.600 -0.053 0.000 1.069 495 E CA 0.128 56.494 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 4.702 4.320 -0.001 0.000 0.224 496 A C 1.630 179.179 177.584 -0.059 0.000 1.227 496 A CA 0.426 52.416 52.037 -0.078 0.000 0.885 496 A CB 0.043 18.963 19.000 -0.133 0.000 0.933 496 A HN 0.275 nan 8.150 nan 0.000 0.506 497 G N -1.674 107.100 108.800 -0.043 0.000 2.148 497 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.254 497 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.254 497 G C 0.982 175.864 174.900 -0.029 0.000 0.981 497 G CA 0.493 45.580 45.100 -0.023 0.000 0.670 497 G HN 1.295 nan 8.290 nan 0.000 0.528 498 V N -1.946 117.944 119.914 -0.039 0.000 0.663 498 V HA -0.325 3.795 4.120 -0.001 0.000 0.092 498 V C 1.216 177.257 176.094 -0.088 0.000 1.173 498 V CA 3.448 65.741 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 0.204 114.694 114.554 -0.107 0.000 2.894 499 T HA 0.643 4.993 4.350 -0.001 0.000 0.309 499 T C -1.070 173.538 174.700 -0.152 0.000 1.208 499 T CA -0.002 61.944 62.100 -0.257 0.000 1.016 499 T CB 1.279 70.031 68.868 -0.194 0.000 1.192 499 T HN 0.830 nan 8.240 nan 0.000 0.491 500 F N 2.724 122.687 119.950 0.023 0.000 2.662 500 F HA 0.417 4.943 4.527 -0.001 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 -2.178 36.831 39.000 0.015 0.000 1.711 500 F HN 0.698 nan 8.300 nan 0.000 0.651 501 T N 0.000 114.671 114.554 0.196 0.000 3.816 501 T HA 0.000 4.349 4.350 -0.001 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