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_E DATA FIRST_RESID 1 DATA SEQUENCE ADREDDPNFF KMVEGFFDRG ASIVEDKLVE DLKTRQTQEQ KRNRVRGILR DATA SEQUENCE IIKPCNHVLS LSFPIRRDDG SWEVIEGYRA QHSHQRTPCK GGIRYSTDVS DATA SEQUENCE VDEVKALASL MTYKCAVVDV PFGGAKAGVK INPKNYTDED LEKITRRFTM DATA SEQUENCE ELAKKGFIGP GVDVPAPNMS TGEREMSWIA DTYASTIGHY DINAHACVTG DATA SEQUENCE KPISQGGIHG RISATGRGVF HGIENFIENA SYMSILGMTP GFGDKTFAVQ DATA SEQUENCE GFGNVGLHSM RYLHRFGAKC VAVGESDGSI WNPDGIDPKE LEDFKLQHGT DATA SEQUENCE ILGFPKAKIY EGSILEVDCD ILIPAASEKQ LTKSNAPRVK AKIIAEGANG DATA SEQUENCE PTTPQADKIF LERNIMVIPD LYLNAGGVTV SYFQILKNLN HVSYGRLTFK DATA SEQUENCE YERDSNYHLL MSVQESLERK FGKHGGTIPI VPTAEFQDRI SGASEKDIVH DATA SEQUENCE SGLAYTMERS ARQIMRTAMK YNLGLDLRTA AYVNAIEKVF RVYNEAGVTF DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 1.955 122.355 120.400 -0.000 0.000 2.396 2 D HA 0.070 4.715 4.640 0.008 0.000 0.255 2 D C 1.486 177.785 176.300 -0.000 0.000 1.224 2 D CA 0.715 54.716 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 4.088 4.340 0.008 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 -1.630 28.669 30.300 -0.002 0.000 0.923 3 R HN 0.276 nan 8.270 nan 0.000 0.598 4 E N 3.172 123.369 120.200 -0.004 0.000 2.328 4 E HA 0.102 4.457 4.350 0.008 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 3.087 123.483 120.400 -0.007 0.000 2.826 5 D HA -0.120 4.524 4.640 0.008 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 1.350 121.753 120.400 0.004 0.000 2.621 6 D HA 0.327 4.972 4.640 0.008 0.000 0.274 6 D C -2.469 173.841 176.300 0.015 0.000 1.215 6 D CA -1.190 52.815 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 0.024 177.364 177.300 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 1.853 120.591 118.700 0.064 0.000 2.406 8 N HA -0.025 4.720 4.740 0.008 0.000 0.265 8 N C 0.810 176.423 175.510 0.173 0.000 1.203 8 N CA -0.109 53.007 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 3.905 123.878 119.950 0.040 0.000 2.141 9 F HA -0.323 4.209 4.527 0.008 0.000 0.300 9 F C 1.491 177.338 175.800 0.078 0.000 1.079 9 F CA 1.246 59.280 58.000 0.055 0.000 1.264 9 F CB -0.064 38.984 39.000 0.081 0.000 1.011 9 F HN 0.582 nan 8.300 nan 0.000 0.487 10 F N 1.130 121.055 119.950 -0.042 0.000 2.163 10 F HA -0.103 4.428 4.527 0.007 0.000 0.297 10 F C 2.194 177.933 175.800 -0.101 0.000 1.094 10 F CA 1.603 59.527 58.000 -0.126 0.000 1.290 10 F CB -0.479 38.487 39.000 -0.056 0.000 1.017 10 F HN -0.237 nan 8.300 nan 0.000 0.483 11 K N -0.202 120.148 120.400 -0.082 0.000 2.148 11 K HA -0.184 4.140 4.320 0.008 0.000 0.204 11 K C 2.133 178.559 176.600 -0.291 0.000 1.050 11 K CA 1.514 57.696 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 4.275 4.480 0.008 0.000 0.259 12 M C 1.952 177.782 176.300 -0.783 0.000 1.073 12 M CA 1.779 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 0.673 120.287 119.914 -0.500 0.000 2.380 13 V HA -0.306 3.819 4.120 0.008 0.000 0.251 13 V C 2.224 178.198 176.094 -0.199 0.000 1.063 13 V CA 2.387 64.580 62.300 -0.178 0.000 1.055 13 V CB -1.122 30.627 31.823 -0.123 0.000 0.657 13 V HN 0.603 nan 8.190 nan 0.000 0.455 14 E N 0.117 120.069 120.200 -0.412 0.000 2.077 14 E HA -0.166 4.188 4.350 0.008 0.000 0.193 14 E C 2.318 178.819 176.600 -0.165 0.000 0.989 14 E CA 1.276 57.472 56.400 -0.340 0.000 0.800 14 E CB -0.436 28.979 29.700 -0.475 0.000 0.746 14 E HN 0.624 nan 8.360 nan 0.000 0.452 15 G N 0.314 108.943 108.800 -0.286 0.000 2.453 15 G HA2 -0.263 3.702 3.960 0.008 0.000 0.215 15 G HA3 -0.263 3.702 3.960 0.008 0.000 0.215 15 G C 1.323 176.092 174.900 -0.218 0.000 1.201 15 G CA 0.743 45.692 45.100 -0.251 0.000 0.784 15 G HN 0.276 nan 8.290 nan 0.000 0.545 16 F N -0.053 119.707 119.950 -0.317 0.000 2.085 16 F HA -0.192 4.339 4.527 0.007 0.000 0.299 16 F C 2.357 177.636 175.800 -0.868 0.000 1.096 16 F CA 1.263 58.879 58.000 -0.640 0.000 1.227 16 F CB -0.442 38.053 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 4.253 4.527 0.006 0.000 0.299 17 F C 2.124 177.813 175.800 -0.186 0.000 1.103 17 F CA 1.925 59.776 58.000 -0.248 0.000 1.228 17 F CB -0.545 38.356 39.000 -0.164 0.000 0.984 17 F HN -0.107 nan 8.300 nan 0.000 0.477 18 D N 0.531 120.939 120.400 0.013 0.000 2.104 18 D HA -0.226 4.418 4.640 0.008 0.000 0.194 18 D C 2.331 178.523 176.300 -0.181 0.000 0.994 18 D CA 1.930 55.895 54.000 -0.058 0.000 0.830 18 D CB -0.553 40.244 40.800 -0.004 0.000 0.959 18 D HN 0.502 nan 8.370 nan 0.000 0.452 19 R N 0.507 120.899 120.500 -0.181 0.000 2.105 19 R HA -0.045 4.300 4.340 0.008 0.000 0.239 19 R C 2.369 178.535 176.300 -0.223 0.000 1.135 19 R CA 1.604 57.602 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 1.087 109.716 108.800 -0.285 0.000 2.408 20 G HA2 -0.172 3.793 3.960 0.008 0.000 0.217 20 G HA3 -0.172 3.793 3.960 0.008 0.000 0.217 20 G C 1.688 176.365 174.900 -0.371 0.000 1.150 20 G CA 0.582 45.504 45.100 -0.296 0.000 0.776 20 G HN 0.471 nan 8.290 nan 0.000 0.542 21 A N 0.616 123.162 122.820 -0.456 0.000 2.076 21 A HA 0.053 4.377 4.320 0.008 0.000 0.220 21 A C 2.627 180.050 177.584 -0.269 0.000 1.160 21 A CA 2.165 53.953 52.037 -0.417 0.000 0.653 21 A CB -0.325 18.432 19.000 -0.405 0.000 0.801 21 A HN 0.319 nan 8.150 nan 0.000 0.455 22 S N -0.268 115.293 115.700 -0.231 0.000 2.336 22 S HA 0.018 4.492 4.470 0.008 0.000 0.216 22 S C 1.665 176.148 174.600 -0.195 0.000 1.032 22 S CA 1.095 59.192 58.200 -0.172 0.000 0.973 22 S CB -0.416 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 2.190 122.604 120.570 -0.259 0.000 2.800 23 I HA -0.127 4.048 4.170 0.008 0.000 0.266 23 I C 1.828 177.662 176.117 -0.471 0.000 1.249 23 I CA 0.754 61.830 61.300 -0.373 0.000 1.458 23 I CB -0.313 37.385 38.000 -0.504 0.000 1.093 23 I HN 0.253 nan 8.210 nan 0.000 0.466 24 V N -3.464 116.240 119.914 -0.349 0.000 3.219 24 V HA 0.068 4.193 4.120 0.008 0.000 0.240 24 V C 2.069 178.041 176.094 -0.203 0.000 1.222 24 V CA 0.431 62.565 62.300 -0.277 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 3.920 4.350 0.008 0.000 0.229 25 E C 1.848 178.364 176.600 -0.139 0.000 1.089 25 E CA 2.774 59.064 56.400 -0.184 0.000 0.947 25 E CB -0.404 29.217 29.700 -0.132 0.000 0.808 25 E HN 0.712 nan 8.360 nan 0.000 0.471 26 D N -0.030 120.318 120.400 -0.088 0.000 2.120 26 D HA -0.222 4.423 4.640 0.008 0.000 0.191 26 D C 1.932 178.206 176.300 -0.044 0.000 0.994 26 D CA 1.670 55.642 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 0.602 120.985 120.400 -0.028 0.000 2.160 27 K HA -0.166 4.159 4.320 0.008 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 -0.200 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 0.368 121.503 121.223 -0.147 0.000 2.017 28 L HA -0.195 4.150 4.340 0.008 0.000 0.208 28 L C 2.404 179.205 176.870 -0.116 0.000 1.073 28 L CA 1.064 55.747 54.840 -0.261 0.000 0.745 28 L CB -0.493 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 3.847 4.120 0.008 0.000 0.248 29 V C 2.409 178.509 176.094 0.009 0.000 1.055 29 V CA 1.863 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 0.818 121.017 120.200 -0.002 0.000 1.996 30 E HA -0.279 4.076 4.350 0.008 0.000 0.197 30 E C 1.926 178.542 176.600 0.028 0.000 1.002 30 E CA 1.893 58.301 56.400 0.012 0.000 0.840 30 E CB -0.253 29.452 29.700 0.009 0.000 0.786 30 E HN 0.576 nan 8.360 nan 0.000 0.469 31 D N 0.944 121.364 120.400 0.032 0.000 2.157 31 D HA -0.208 4.437 4.640 0.008 0.000 0.191 31 D C 0.972 177.313 176.300 0.068 0.000 1.004 31 D CA 0.587 54.617 54.000 0.050 0.000 0.854 31 D CB -0.742 40.095 40.800 0.062 0.000 0.936 31 D HN 0.168 nan 8.370 nan 0.000 0.446 32 L N 1.074 122.350 121.223 0.088 0.000 2.667 32 L HA -0.069 4.276 4.340 0.008 0.000 0.278 32 L C 0.645 177.558 176.870 0.072 0.000 1.217 32 L CA 0.544 55.450 54.840 0.109 0.000 0.935 32 L CB 0.331 42.469 42.059 0.133 0.000 1.193 32 L HN -0.191 nan 8.230 nan 0.000 0.493 33 K N 2.254 122.692 120.400 0.064 0.000 2.402 33 K HA 0.139 4.463 4.320 0.008 0.000 0.204 33 K C 0.233 176.858 176.600 0.042 0.000 1.056 33 K CA 0.585 56.900 56.287 0.047 0.000 1.069 33 K CB -0.118 32.406 32.500 0.040 0.000 0.888 33 K HN 0.829 nan 8.250 nan 0.000 0.546 34 T N 1.306 115.889 114.554 0.049 0.000 2.561 34 T HA -0.059 4.296 4.350 0.008 0.000 0.245 34 T C 1.160 175.881 174.700 0.035 0.000 1.071 34 T CA -0.006 62.120 62.100 0.042 0.000 1.368 34 T CB 0.111 69.008 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 4.069 4.340 0.008 0.000 0.406 35 R C 1.173 177.487 176.300 0.024 0.000 0.618 35 R CA 2.131 58.245 56.100 0.025 0.000 0.883 35 R CB -1.315 28.998 30.300 0.022 0.000 0.605 35 R HN 1.036 nan 8.270 nan 0.000 0.392 36 Q N 1.783 121.597 119.800 0.022 0.000 2.520 36 Q HA 0.070 4.414 4.340 0.008 0.000 0.320 36 Q C 0.098 176.112 176.000 0.024 0.000 1.104 36 Q CA 0.830 56.646 55.803 0.021 0.000 1.062 36 Q CB 0.394 29.144 28.738 0.020 0.000 1.005 36 Q HN 0.534 nan 8.270 nan 0.000 0.390 37 T N 1.382 115.949 114.554 0.023 0.000 2.661 37 T HA 0.252 4.606 4.350 0.008 0.000 0.274 37 T C -1.270 173.442 174.700 0.021 0.000 2.041 37 T CA 0.234 62.349 62.100 0.024 0.000 0.941 37 T CB 0.755 69.641 68.868 0.030 0.000 2.190 37 T HN 0.771 nan 8.240 nan 0.000 0.426 38 Q N -0.082 119.731 119.800 0.021 0.000 1.534 38 Q HA 0.448 4.792 4.340 0.008 0.000 0.144 38 Q C -0.147 175.864 176.000 0.018 0.000 0.430 38 Q CA -0.496 55.317 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 0.385 120.595 120.200 0.017 0.000 2.651 39 E HA 0.185 4.539 4.350 0.008 0.000 0.208 39 E C 0.662 177.274 176.600 0.021 0.000 0.997 39 E CA -0.013 56.397 56.400 0.016 0.000 1.020 39 E CB 0.966 30.672 29.700 0.011 0.000 1.052 39 E HN 0.250 nan 8.360 nan 0.000 0.465 40 Q N 1.183 120.998 119.800 0.025 0.000 2.119 40 Q HA -0.029 4.315 4.340 0.008 0.000 0.201 40 Q C 1.714 177.738 176.000 0.040 0.000 0.972 40 Q CA 1.297 57.118 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 4.139 4.320 0.008 0.000 0.209 41 K C 2.135 178.766 176.600 0.053 0.000 1.048 41 K CA 1.398 57.717 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 0.624 121.143 120.500 0.032 0.000 2.082 42 R HA -0.101 4.243 4.340 0.008 0.000 0.234 42 R C 2.034 178.353 176.300 0.032 0.000 1.136 42 R CA 1.531 57.642 56.100 0.019 0.000 0.935 42 R CB -0.539 29.766 30.300 0.008 0.000 0.842 42 R HN 0.353 nan 8.270 nan 0.000 0.430 43 N N 0.682 119.403 118.700 0.035 0.000 2.094 43 N HA -0.229 4.515 4.740 0.008 0.000 0.191 43 N C 1.874 177.420 175.510 0.059 0.000 1.023 43 N CA 1.118 54.191 53.050 0.039 0.000 0.857 43 N CB -0.322 38.184 38.487 0.033 0.000 1.013 43 N HN 0.291 nan 8.380 nan 0.000 0.426 44 R N 1.266 121.810 120.500 0.074 0.000 2.070 44 R HA -0.064 4.281 4.340 0.008 0.000 0.232 44 R C 2.091 178.488 176.300 0.163 0.000 1.138 44 R CA 1.252 57.414 56.100 0.104 0.000 0.936 44 R CB -0.351 30.015 30.300 0.109 0.000 0.839 44 R HN -0.062 nan 8.270 nan 0.000 0.429 45 V N 1.556 121.574 119.914 0.173 0.000 2.660 45 V HA -0.242 3.882 4.120 0.008 0.000 0.257 45 V C 2.399 178.567 176.094 0.124 0.000 1.088 45 V CA 1.641 64.049 62.300 0.181 0.000 1.106 45 V CB -0.582 31.238 31.823 -0.004 0.000 0.686 45 V HN 0.331 nan 8.190 nan 0.000 0.481 46 R N 0.104 120.656 120.500 0.086 0.000 2.140 46 R HA 0.093 4.438 4.340 0.008 0.000 0.213 46 R C 2.372 178.719 176.300 0.078 0.000 1.059 46 R CA 1.127 57.266 56.100 0.064 0.000 1.000 46 R CB -1.044 29.278 30.300 0.036 0.000 0.910 46 R HN 0.534 nan 8.270 nan 0.000 0.455 47 G N 1.283 110.132 108.800 0.081 0.000 2.414 47 G HA2 -0.167 3.798 3.960 0.008 0.000 0.215 47 G HA3 -0.167 3.798 3.960 0.008 0.000 0.215 47 G C 1.611 176.548 174.900 0.062 0.000 1.188 47 G CA 0.338 45.474 45.100 0.060 0.000 0.783 47 G HN 0.171 nan 8.290 nan 0.000 0.537 48 I N 0.702 121.337 120.570 0.108 0.000 2.145 48 I HA -0.217 3.958 4.170 0.008 0.000 0.244 48 I C 2.647 178.802 176.117 0.064 0.000 1.075 48 I CA 1.002 62.352 61.300 0.083 0.000 1.332 48 I CB -0.292 37.831 38.000 0.205 0.000 1.033 48 I HN 0.117 nan 8.210 nan 0.000 0.410 49 L N 0.055 121.391 121.223 0.188 0.000 2.362 49 L HA -0.162 4.182 4.340 0.008 0.000 0.219 49 L C 2.676 179.617 176.870 0.118 0.000 1.134 49 L CA 0.902 55.892 54.840 0.250 0.000 0.807 49 L CB -0.553 41.686 42.059 0.301 0.000 0.927 49 L HN 0.275 nan 8.230 nan 0.000 0.447 50 R N 0.703 121.233 120.500 0.050 0.000 2.100 50 R HA -0.035 4.310 4.340 0.008 0.000 0.220 50 R C 2.240 178.503 176.300 -0.061 0.000 1.091 50 R CA 0.862 56.964 56.100 0.003 0.000 0.986 50 R CB 0.031 30.342 30.300 0.017 0.000 0.888 50 R HN 0.279 nan 8.270 nan 0.000 0.444 51 I N 0.614 121.131 120.570 -0.089 0.000 2.546 51 I HA -0.221 3.953 4.170 0.008 0.000 0.255 51 I C 1.883 177.845 176.117 -0.259 0.000 1.163 51 I CA 0.954 62.169 61.300 -0.143 0.000 1.457 51 I CB 0.012 37.937 38.000 -0.124 0.000 1.092 51 I HN 0.219 nan 8.210 nan 0.000 0.434 52 I N 0.438 120.809 120.570 -0.332 0.000 2.277 52 I HA -0.223 3.952 4.170 0.008 0.000 0.243 52 I C 2.423 178.404 176.117 -0.227 0.000 1.094 52 I CA 1.011 62.094 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 0.958 121.162 120.400 -0.326 0.000 2.032 53 K HA -0.159 4.166 4.320 0.008 0.000 0.218 53 K C -1.525 175.129 176.600 0.090 0.000 1.054 53 K CA 1.306 57.443 56.287 -0.251 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 -0.535 176.598 177.300 -0.279 0.000 1.237 54 P CA -0.098 63.023 63.100 0.035 0.000 0.793 54 P CB 0.818 32.495 31.700 -0.039 0.000 0.977 55 C N 2.830 121.981 119.300 -0.249 0.000 2.593 55 C HA 0.092 4.556 4.460 0.008 0.000 0.409 55 C C 2.257 177.081 174.990 -0.275 0.000 1.304 55 C CA -0.234 58.597 59.018 -0.312 0.000 2.007 55 C CB -1.093 26.554 27.740 -0.155 0.000 2.614 55 C HN 0.595 nan 8.230 nan 0.000 0.585 56 N N 1.096 119.612 118.700 -0.307 0.000 2.051 56 N HA -0.033 4.711 4.740 0.008 0.000 0.192 56 N C 0.362 175.628 175.510 -0.407 0.000 1.049 56 N CA 1.312 54.141 53.050 -0.367 0.000 0.845 56 N CB -0.115 38.104 38.487 -0.446 0.000 1.031 56 N HN 0.734 nan 8.380 nan 0.000 0.425 57 H N -0.901 118.198 119.070 0.049 0.000 2.600 57 H HA 0.532 5.093 4.556 0.008 0.000 0.357 57 H C -0.938 174.565 175.328 0.292 0.000 1.106 57 H CA -0.640 55.535 56.048 0.213 0.000 1.193 57 H CB 2.241 32.187 29.762 0.307 0.000 1.594 57 H HN -0.227 nan 8.280 nan 0.000 0.526 58 V N 4.162 124.261 119.914 0.308 0.000 2.569 58 V HA 0.138 4.262 4.120 0.008 0.000 0.301 58 V C -0.589 175.506 176.094 0.001 0.000 1.044 58 V CA -0.693 61.706 62.300 0.166 0.000 0.874 58 V CB 2.385 34.250 31.823 0.070 0.000 1.002 58 V HN 0.436 nan 8.190 nan 0.000 0.424 59 L N 4.654 125.682 121.223 -0.325 0.000 2.307 59 L HA 0.773 5.118 4.340 0.008 0.000 0.284 59 L C 0.050 176.780 176.870 -0.234 0.000 1.023 59 L CA 0.532 55.068 54.840 -0.507 0.000 0.810 59 L CB 2.082 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 5.964 121.569 115.700 -0.158 0.000 2.566 60 S HA 0.696 5.171 4.470 0.008 0.000 0.324 60 S C -0.604 173.856 174.600 -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 1.930 122.999 121.223 -0.256 0.000 2.358 61 L HA 0.834 5.179 4.340 0.008 0.000 0.268 61 L C 0.417 177.203 176.870 -0.139 0.000 1.032 61 L CA -0.271 54.525 54.840 -0.073 0.000 0.805 61 L CB 1.394 43.557 42.059 0.174 0.000 1.253 61 L HN 0.680 nan 8.230 nan 0.000 0.452 62 S N 1.069 116.753 115.700 -0.027 0.000 2.652 62 S HA 0.766 5.241 4.470 0.008 0.000 0.273 62 S C -1.347 173.260 174.600 0.011 0.000 1.172 62 S CA -0.594 57.528 58.200 -0.131 0.000 1.009 62 S CB 0.270 63.410 63.200 -0.100 0.000 1.094 62 S HN 0.479 nan 8.310 nan 0.000 0.471 63 F N 2.465 122.401 119.950 -0.023 0.000 2.631 63 F HA 0.900 5.431 4.527 0.007 0.000 0.308 63 F C -3.106 172.719 175.800 0.041 0.000 1.097 63 F CA -2.221 55.785 58.000 0.010 0.000 0.952 63 F CB 1.100 40.117 39.000 0.029 0.000 1.307 63 F HN 0.316 nan 8.300 nan 0.000 0.450 64 P HA 0.631 nan 4.420 nan 0.000 0.284 64 P C -1.194 176.383 177.300 0.461 0.000 1.258 64 P CA -0.263 63.033 63.100 0.326 0.000 0.824 64 P CB 2.436 34.306 31.700 0.282 0.000 1.038 65 I N -2.418 118.385 120.570 0.388 0.000 2.752 65 I HA 0.562 4.736 4.170 0.008 0.000 0.295 65 I C -0.559 175.574 176.117 0.028 0.000 1.219 65 I CA -1.337 60.105 61.300 0.237 0.000 1.030 65 I CB 2.619 40.714 38.000 0.158 0.000 1.259 65 I HN 0.101 nan 8.210 nan 0.000 0.423 66 R N 3.966 124.273 120.500 -0.321 0.000 2.235 66 R HA 0.406 4.751 4.340 0.008 0.000 0.338 66 R C -0.247 175.830 176.300 -0.372 0.000 1.087 66 R CA -0.809 54.823 56.100 -0.779 0.000 0.948 66 R CB 0.525 30.050 30.300 -1.292 0.000 1.099 66 R HN 0.576 nan 8.270 nan 0.000 0.483 67 R N 2.218 122.572 120.500 -0.242 0.000 2.619 67 R HA -0.120 4.225 4.340 0.008 0.000 0.268 67 R C 0.649 176.855 176.300 -0.157 0.000 0.990 67 R CA 0.316 56.341 56.100 -0.124 0.000 1.092 67 R CB 0.356 30.598 30.300 -0.096 0.000 0.935 67 R HN 0.668 nan 8.270 nan 0.000 0.415 68 D N 1.305 121.645 120.400 -0.100 0.000 2.192 68 D HA -0.186 4.458 4.640 0.008 0.000 0.189 68 D C 0.187 176.423 176.300 -0.106 0.000 1.007 68 D CA 1.731 55.674 54.000 -0.094 0.000 0.859 68 D CB -0.083 40.682 40.800 -0.059 0.000 0.936 68 D HN 0.600 nan 8.370 nan 0.000 0.447 69 D N -0.336 120.004 120.400 -0.100 0.000 2.435 69 D HA 0.168 4.812 4.640 0.008 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 0.497 41.252 40.800 -0.074 0.000 1.048 69 D HN 0.200 nan 8.370 nan 0.000 0.512 70 G N 4.158 112.871 108.800 -0.145 0.000 3.410 70 G HA2 -0.477 3.487 3.960 0.008 0.000 0.391 70 G HA3 -0.477 3.487 3.960 0.008 0.000 0.391 70 G C 0.672 175.389 174.900 -0.306 0.000 2.137 70 G CA 1.748 46.732 45.100 -0.194 0.000 2.420 70 G HN 1.088 nan 8.290 nan 0.000 0.917 71 S N 0.402 115.992 115.700 -0.183 0.000 3.129 71 S HA 0.020 4.494 4.470 0.008 0.000 0.371 71 S C 0.045 174.517 174.600 -0.213 0.000 1.196 71 S CA 0.667 58.790 58.200 -0.128 0.000 0.989 71 S CB 0.002 63.166 63.200 -0.060 0.000 0.695 71 S HN 0.485 nan 8.310 nan 0.000 0.499 72 W N 1.750 123.054 121.300 0.006 0.000 2.251 72 W HA 0.527 5.191 4.660 0.007 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 1.931 122.307 120.200 0.293 0.000 2.287 73 E HA 0.273 4.628 4.350 0.008 0.000 0.274 73 E C -1.576 175.094 176.600 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 0.164 nan 8.360 nan 0.000 0.408 74 V N 5.622 125.567 119.914 0.051 0.000 2.686 74 V HA 0.298 4.422 4.120 0.008 0.000 0.295 74 V C 0.423 176.423 176.094 -0.157 0.000 1.055 74 V CA 0.195 62.471 62.300 -0.040 0.000 1.050 74 V CB 0.903 32.704 31.823 -0.035 0.000 0.984 74 V HN 0.589 nan 8.190 nan 0.000 0.482 75 I N 3.572 123.919 120.570 -0.373 0.000 2.689 75 I HA 0.461 4.635 4.170 0.008 0.000 0.299 75 I C -0.135 175.635 176.117 -0.579 0.000 1.059 75 I CA -0.700 60.276 61.300 -0.540 0.000 1.055 75 I CB 2.361 39.864 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 4.969 4.350 0.008 0.000 0.278 76 E C -0.362 175.994 176.600 -0.408 0.000 0.972 76 E CA -0.472 55.712 56.400 -0.360 0.000 0.804 76 E CB 2.325 31.933 29.700 -0.154 0.000 1.110 76 E HN 0.804 nan 8.360 nan 0.000 0.394 77 G N 1.976 110.487 108.800 -0.483 0.000 2.696 77 G HA2 0.572 4.536 3.960 0.008 0.000 0.295 77 G HA3 0.572 4.536 3.960 0.008 0.000 0.295 77 G C -1.809 172.817 174.900 -0.457 0.000 1.398 77 G CA -0.398 44.536 45.100 -0.276 0.000 0.920 77 G HN 0.356 nan 8.290 nan 0.000 0.492 78 Y N -0.562 119.855 120.300 0.195 0.000 2.562 78 Y HA 0.797 5.352 4.550 0.008 0.000 0.345 78 Y C 0.014 176.037 175.900 0.204 0.000 1.045 78 Y CA -1.145 57.035 58.100 0.134 0.000 1.028 78 Y CB 3.040 41.542 38.460 0.071 0.000 1.297 78 Y HN 0.634 nan 8.280 nan 0.000 0.463 79 R N 1.560 122.197 120.500 0.228 0.000 2.605 79 R HA 0.798 5.143 4.340 0.008 0.000 0.291 79 R C -1.994 174.434 176.300 0.215 0.000 1.226 79 R CA -0.350 55.879 56.100 0.215 0.000 0.981 79 R CB 0.837 31.224 30.300 0.145 0.000 1.215 79 R HN 0.806 nan 8.270 nan 0.000 0.428 80 A N 3.856 126.822 122.820 0.243 0.000 2.276 80 A HA 0.490 4.814 4.320 0.008 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 1.335 121.336 119.800 0.335 0.000 2.431 81 Q HA 0.200 4.544 4.340 0.008 0.000 0.249 81 Q C 0.372 176.479 176.000 0.178 0.000 1.025 81 Q CA -0.295 55.673 55.803 0.275 0.000 0.835 81 Q CB 1.025 29.954 28.738 0.318 0.000 1.207 81 Q HN 1.010 nan 8.270 nan 0.000 0.490 82 H N 1.498 120.598 119.070 0.050 0.000 2.299 82 H HA 0.033 4.593 4.556 0.007 0.000 0.302 82 H C 0.223 175.493 175.328 -0.097 0.000 1.078 82 H CA 1.443 57.479 56.048 -0.020 0.000 1.323 82 H CB 0.656 30.399 29.762 -0.032 0.000 1.381 82 H HN 0.412 nan 8.280 nan 0.000 0.498 83 S N -1.984 113.748 115.700 0.054 0.000 2.618 83 S HA 0.313 4.788 4.470 0.008 0.000 0.277 83 S C -0.797 173.822 174.600 0.032 0.000 1.138 83 S CA -0.818 57.351 58.200 -0.051 0.000 0.844 83 S CB 1.174 64.496 63.200 0.204 0.000 1.127 83 S HN 0.521 nan 8.310 nan 0.000 0.474 84 H N 1.514 120.608 119.070 0.040 0.000 3.233 84 H HA 0.155 4.716 4.556 0.008 0.000 0.263 84 H C 1.531 176.815 175.328 -0.074 0.000 1.168 84 H CA 0.556 56.598 56.048 -0.011 0.000 1.159 84 H CB 0.112 29.860 29.762 -0.022 0.000 1.593 84 H HN 0.654 nan 8.280 nan 0.000 0.580 85 Q N 0.795 120.566 119.800 -0.049 0.000 2.344 85 Q HA -0.158 4.186 4.340 0.008 0.000 0.212 85 Q C 0.367 176.331 176.000 -0.060 0.000 0.991 85 Q CA 1.392 57.073 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 -0.222 120.296 120.500 0.031 0.000 2.538 86 R HA 0.273 4.617 4.340 0.008 0.000 0.292 86 R C 0.289 176.654 176.300 0.109 0.000 1.008 86 R CA 0.282 56.419 56.100 0.063 0.000 0.896 86 R CB 1.272 31.616 30.300 0.073 0.000 1.187 86 R HN 0.285 nan 8.270 nan 0.000 0.440 87 T N -0.025 114.583 114.554 0.090 0.000 2.590 87 T HA 0.112 4.467 4.350 0.008 0.000 0.257 87 T C -1.366 173.361 174.700 0.044 0.000 1.080 87 T CA 0.249 62.379 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 0.233 nan 4.420 nan 0.000 0.254 88 P C -0.300 176.929 177.300 -0.119 0.000 1.186 88 P CA -0.443 62.592 63.100 -0.108 0.000 0.868 88 P CB -0.539 31.027 31.700 -0.222 0.000 0.856 89 C N 4.982 124.239 119.300 -0.072 0.000 2.657 89 C HA 0.316 4.780 4.460 0.008 0.000 0.404 89 C C 0.918 175.837 174.990 -0.119 0.000 1.291 89 C CA -0.038 58.984 59.018 0.006 0.000 2.218 89 C CB -0.255 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 0.436 120.811 120.400 -0.042 0.000 2.498 90 K HA 0.679 5.004 4.320 0.008 0.000 0.254 90 K C -0.490 176.121 176.600 0.017 0.000 0.933 90 K CA -0.188 56.053 56.287 -0.076 0.000 0.806 90 K CB 2.408 34.861 32.500 -0.079 0.000 1.301 90 K HN 1.035 nan 8.250 nan 0.000 0.432 91 G N 0.401 109.210 108.800 0.015 0.000 2.442 91 G HA2 0.419 4.384 3.960 0.008 0.000 0.296 91 G HA3 0.419 4.384 3.960 0.008 0.000 0.296 91 G C -0.898 174.034 174.900 0.053 0.000 1.564 91 G CA -0.671 44.458 45.100 0.048 0.000 0.828 91 G HN 0.640 nan 8.290 nan 0.000 0.571 92 G N -0.958 107.879 108.800 0.062 0.000 2.562 92 G HA2 0.553 4.518 3.960 0.008 0.000 0.275 92 G HA3 0.553 4.518 3.960 0.008 0.000 0.275 92 G C -0.090 174.878 174.900 0.112 0.000 1.196 92 G CA -0.709 44.429 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 4.454 4.170 0.008 0.000 0.287 93 I C 0.530 176.744 176.117 0.160 0.000 1.012 93 I CA -0.523 60.901 61.300 0.207 0.000 1.195 93 I CB 1.287 39.453 38.000 0.277 0.000 1.350 93 I HN 0.376 nan 8.210 nan 0.000 0.464 94 R N 6.002 126.633 120.500 0.218 0.000 2.254 94 R HA 0.291 4.636 4.340 0.008 0.000 0.318 94 R C -1.538 174.982 176.300 0.366 0.000 1.031 94 R CA -0.348 55.876 56.100 0.207 0.000 0.905 94 R CB 0.662 31.057 30.300 0.159 0.000 1.050 94 R HN 0.353 nan 8.270 nan 0.000 0.456 95 Y N 3.065 123.376 120.300 0.019 0.000 2.491 95 Y HA 0.299 4.854 4.550 0.007 0.000 0.334 95 Y C -0.282 175.621 175.900 0.005 0.000 0.969 95 Y CA -0.805 57.289 58.100 -0.011 0.000 1.241 95 Y CB 1.310 39.765 38.460 -0.009 0.000 1.105 95 Y HN 0.702 nan 8.280 nan 0.000 0.503 96 S N -0.954 114.815 115.700 0.115 0.000 2.543 96 S HA 0.195 4.669 4.470 0.008 0.000 0.274 96 S C 0.519 175.140 174.600 0.035 0.000 1.149 96 S CA -0.321 57.924 58.200 0.076 0.000 0.866 96 S CB 1.168 64.412 63.200 0.073 0.000 1.111 96 S HN 0.512 nan 8.310 nan 0.000 0.457 97 T N -1.661 112.914 114.554 0.034 0.000 3.051 97 T HA 0.026 4.381 4.350 0.008 0.000 0.269 97 T C 0.485 175.196 174.700 0.019 0.000 1.127 97 T CA 1.552 63.666 62.100 0.023 0.000 1.107 97 T CB -0.709 68.178 68.868 0.031 0.000 0.898 97 T HN 0.560 nan 8.240 nan 0.000 0.517 98 D N 1.507 121.919 120.400 0.020 0.000 2.349 98 D HA 0.137 4.782 4.640 0.008 0.000 0.224 98 D C 1.031 177.334 176.300 0.006 0.000 1.029 98 D CA 0.146 54.151 54.000 0.008 0.000 0.879 98 D CB 0.086 40.886 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 0.558 4.683 4.120 0.008 0.000 0.306 99 V C 0.242 176.296 176.094 -0.065 0.000 1.088 99 V CA -0.523 61.782 62.300 0.009 0.000 1.129 99 V CB 1.195 33.052 31.823 0.057 0.000 1.014 99 V HN 0.157 nan 8.190 nan 0.000 0.486 100 S N 0.950 116.532 115.700 -0.196 0.000 2.611 100 S HA 0.357 4.831 4.470 0.008 0.000 0.270 100 S C -0.018 174.236 174.600 -0.577 0.000 1.131 100 S CA 0.033 58.006 58.200 -0.378 0.000 0.826 100 S CB 1.009 64.116 63.200 -0.154 0.000 1.095 100 S HN 1.271 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 -0.163 3.962 4.120 0.008 0.000 0.249 101 V C 1.892 177.854 176.094 -0.219 0.000 1.059 101 V CA 2.516 64.497 62.300 -0.533 0.000 1.051 101 V CB -0.735 30.908 31.823 -0.301 0.000 0.658 101 V HN 0.959 nan 8.190 nan 0.000 0.455 102 D N -1.153 119.171 120.400 -0.127 0.000 2.149 102 D HA -0.152 4.492 4.640 0.008 0.000 0.201 102 D C 2.066 178.441 176.300 0.124 0.000 0.972 102 D CA 1.243 55.240 54.000 -0.005 0.000 0.835 102 D CB 0.128 40.963 40.800 0.059 0.000 0.966 102 D HN 0.603 nan 8.370 nan 0.000 0.476 103 E N 0.861 121.144 120.200 0.139 0.000 2.031 103 E HA -0.143 4.212 4.350 0.008 0.000 0.193 103 E C 2.269 179.036 176.600 0.279 0.000 0.994 103 E CA 0.804 57.409 56.400 0.341 0.000 0.800 103 E CB 0.148 29.957 29.700 0.180 0.000 0.752 103 E HN -0.008 nan 8.360 nan 0.000 0.447 104 V N 1.465 121.446 119.914 0.112 0.000 2.287 104 V HA -0.276 3.849 4.120 0.008 0.000 0.248 104 V C 2.396 178.556 176.094 0.110 0.000 1.053 104 V CA 2.136 64.505 62.300 0.115 0.000 1.027 104 V CB -0.462 31.408 31.823 0.079 0.000 0.646 104 V HN 0.250 nan 8.190 nan 0.000 0.447 105 K N 0.017 120.448 120.400 0.052 0.000 2.074 105 K HA -0.214 4.111 4.320 0.008 0.000 0.209 105 K C 2.255 179.003 176.600 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 0.920 123.881 122.820 0.235 0.000 1.840 106 A HA -0.131 4.194 4.320 0.008 0.000 0.214 106 A C 1.998 179.512 177.584 -0.117 0.000 1.198 106 A CA 1.064 53.089 52.037 -0.020 0.000 0.608 106 A CB -0.644 17.911 19.000 -0.742 0.000 0.839 106 A HN 0.133 nan 8.150 nan 0.000 0.443 107 L N -0.167 121.044 121.223 -0.019 0.000 2.137 107 L HA -0.237 4.108 4.340 0.008 0.000 0.213 107 L C 2.834 179.742 176.870 0.063 0.000 1.085 107 L CA 1.889 56.795 54.840 0.111 0.000 0.760 107 L CB -0.965 41.230 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 4.141 4.320 0.008 0.000 0.214 108 A C 2.491 180.019 177.584 -0.094 0.000 1.192 108 A CA 1.856 53.930 52.037 0.061 0.000 0.611 108 A CB -0.999 18.086 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 4.301 4.470 0.008 0.000 0.224 109 S C 1.904 176.148 174.600 -0.592 0.000 1.035 109 S CA 1.628 59.354 58.200 -0.790 0.000 1.018 109 S CB -0.931 61.972 63.200 -0.494 0.000 0.876 109 S HN 0.415 nan 8.310 nan 0.000 0.448 110 L N 0.091 121.204 121.223 -0.184 0.000 2.189 110 L HA -0.106 4.239 4.340 0.008 0.000 0.214 110 L C 2.835 179.653 176.870 -0.085 0.000 1.097 110 L CA 1.112 55.937 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 4.341 4.480 0.008 0.000 0.264 111 M C 2.572 178.801 176.300 -0.119 0.000 1.067 111 M CA 2.197 57.452 55.300 -0.074 0.000 1.131 111 M CB -1.337 31.251 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 4.198 4.350 0.008 0.000 0.266 112 T C 1.769 176.347 174.700 -0.204 0.000 1.040 112 T CA 1.286 63.235 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 1.010 121.256 120.300 -0.090 0.000 2.337 113 Y HA 0.208 4.762 4.550 0.007 0.000 0.293 113 Y C 2.760 178.579 175.900 -0.135 0.000 1.123 113 Y CA 0.822 58.845 58.100 -0.128 0.000 1.201 113 Y CB -0.148 38.147 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 4.120 4.320 0.008 0.000 0.212 114 K C 1.972 178.561 176.600 -0.017 0.000 1.049 114 K CA 2.073 58.355 56.287 -0.007 0.000 0.932 114 K CB -0.564 31.929 32.500 -0.011 0.000 0.717 114 K HN 0.313 nan 8.250 nan 0.000 0.441 115 C N 0.642 119.924 119.300 -0.030 0.000 2.410 115 C HA -0.062 4.402 4.460 0.008 0.000 0.281 115 C C 2.837 177.788 174.990 -0.065 0.000 1.318 115 C CA 0.640 59.620 59.018 -0.064 0.000 1.776 115 C CB -1.182 26.529 27.740 -0.049 0.000 1.942 115 C HN 0.658 nan 8.230 nan 0.000 0.508 116 A N 0.441 123.254 122.820 -0.012 0.000 1.845 116 A HA -0.101 4.224 4.320 0.008 0.000 0.215 116 A C 2.325 179.907 177.584 -0.004 0.000 1.195 116 A CA 2.063 54.108 52.037 0.012 0.000 0.616 116 A CB -0.955 18.095 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 3.883 4.120 0.008 0.000 0.251 117 V C 2.127 178.230 176.094 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 -0.431 119.480 119.914 -0.004 0.000 3.514 118 V HA 0.152 4.276 4.120 0.008 0.000 0.301 118 V C 0.471 176.510 176.094 -0.092 0.000 1.346 118 V CA 0.248 62.531 62.300 -0.028 0.000 1.156 118 V CB -0.780 31.022 31.823 -0.035 0.000 1.029 118 V HN 0.652 nan 8.190 nan 0.000 0.428 119 D N 0.181 120.523 120.400 -0.097 0.000 2.708 119 D HA -0.142 4.503 4.640 0.008 0.000 0.236 119 D C -0.151 175.989 176.300 -0.266 0.000 1.146 119 D CA 0.645 54.564 54.000 -0.134 0.000 0.662 119 D CB -0.975 39.773 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 4.380 4.120 0.008 0.000 0.278 120 V C -1.488 174.173 176.094 -0.722 0.000 1.021 120 V CA -1.259 60.583 62.300 -0.764 0.000 0.838 120 V CB 1.808 33.240 31.823 -0.651 0.000 0.999 120 V HN -0.028 nan 8.190 nan 0.000 0.447 121 P HA 0.078 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 0.628 63.455 63.100 -0.455 0.000 0.960 121 P CB -0.596 30.933 31.700 -0.285 0.000 1.911 122 F N -0.431 119.474 119.950 -0.076 0.000 2.588 122 F HA 0.570 5.102 4.527 0.007 0.000 0.314 122 F C 1.261 177.057 175.800 -0.007 0.000 1.069 122 F CA -1.407 56.578 58.000 -0.026 0.000 0.931 122 F CB 2.121 41.106 39.000 -0.025 0.000 1.260 122 F HN -0.029 nan 8.300 nan 0.000 0.465 123 G N 0.213 109.156 108.800 0.238 0.000 2.547 123 G HA2 0.499 4.464 3.960 0.008 0.000 0.291 123 G HA3 0.499 4.464 3.960 0.008 0.000 0.291 123 G C -0.324 174.656 174.900 0.134 0.000 1.211 123 G CA -0.534 44.664 45.100 0.164 0.000 0.950 123 G HN 0.859 nan 8.290 nan 0.000 0.504 124 G N -1.560 107.293 108.800 0.088 0.000 2.451 124 G HA2 0.746 4.710 3.960 0.008 0.000 0.303 124 G HA3 0.746 4.710 3.960 0.008 0.000 0.303 124 G C -0.377 174.584 174.900 0.102 0.000 1.166 124 G CA 0.402 45.527 45.100 0.042 0.000 0.884 124 G HN 1.448 nan 8.290 nan 0.000 0.514 125 A N 0.492 123.365 122.820 0.088 0.000 2.601 125 A HA 0.854 5.179 4.320 0.008 0.000 0.291 125 A C -1.069 176.587 177.584 0.119 0.000 1.075 125 A CA -0.720 51.394 52.037 0.128 0.000 0.671 125 A CB 2.183 21.253 19.000 0.117 0.000 1.277 125 A HN 0.854 nan 8.150 nan 0.000 0.417 126 K N -0.676 119.818 120.400 0.155 0.000 2.562 126 K HA 0.781 5.105 4.320 0.008 0.000 0.267 126 K C -1.092 175.634 176.600 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 0.985 123.947 122.820 0.236 0.000 2.384 127 A HA 0.923 5.248 4.320 0.008 0.000 0.312 127 A C -0.771 177.006 177.584 0.321 0.000 1.113 127 A CA -0.410 51.829 52.037 0.336 0.000 0.779 127 A CB 1.828 21.085 19.000 0.427 0.000 1.307 127 A HN 0.773 nan 8.150 nan 0.000 0.436 128 G N 0.013 109.024 108.800 0.352 0.000 2.413 128 G HA2 0.544 4.509 3.960 0.008 0.000 0.285 128 G HA3 0.544 4.509 3.960 0.008 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 2.252 122.068 119.914 -0.163 0.000 2.644 129 V HA 0.448 4.573 4.120 0.008 0.000 0.295 129 V C 0.674 176.609 176.094 -0.266 0.000 1.053 129 V CA -0.673 61.332 62.300 -0.493 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 4.833 125.094 120.400 -0.231 0.000 2.778 130 K HA 0.377 4.702 4.320 0.008 0.000 0.238 130 K C -0.571 175.940 176.600 -0.149 0.000 1.233 130 K CA -0.044 56.177 56.287 -0.111 0.000 1.195 130 K CB -0.082 32.410 32.500 -0.014 0.000 1.743 130 K HN 0.727 nan 8.250 nan 0.000 0.418 131 I N -2.419 118.028 120.570 -0.204 0.000 3.206 131 I HA 0.418 4.592 4.170 0.008 0.000 0.313 131 I C -0.794 175.319 176.117 -0.006 0.000 1.103 131 I CA -1.176 60.032 61.300 -0.154 0.000 0.985 131 I CB 2.013 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 2.685 121.471 118.700 0.143 0.000 2.706 132 N HA 0.379 5.123 4.740 0.008 0.000 0.240 132 N C -2.202 173.454 175.510 0.244 0.000 1.039 132 N CA -1.711 51.435 53.050 0.160 0.000 0.888 132 N CB 1.430 40.000 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 1.419 64.663 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 4.417 4.320 0.008 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 -0.172 32.380 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 4.754 4.740 0.008 0.000 0.174 135 N C -0.173 175.192 175.510 -0.243 0.000 1.048 135 N CA 0.530 53.519 53.050 -0.102 0.000 0.895 135 N CB 0.212 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 1.067 121.377 120.300 0.015 0.000 2.335 136 Y HA 0.251 4.805 4.550 0.008 0.000 0.323 136 Y C 1.483 177.397 175.900 0.024 0.000 1.224 136 Y CA -1.292 56.813 58.100 0.009 0.000 1.241 136 Y CB 0.325 38.789 38.460 0.006 0.000 1.235 136 Y HN -0.160 nan 8.280 nan 0.000 0.492 137 T N -2.863 111.769 114.554 0.130 0.000 2.766 137 T HA 0.047 4.402 4.350 0.008 0.000 0.295 137 T C 0.728 175.502 174.700 0.124 0.000 1.024 137 T CA -0.341 61.814 62.100 0.090 0.000 1.018 137 T CB 0.598 69.492 68.868 0.043 0.000 1.002 137 T HN 0.723 nan 8.240 nan 0.000 0.532 138 D N -0.633 119.836 120.400 0.115 0.000 2.265 138 D HA -0.103 4.542 4.640 0.008 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 -0.091 120.126 120.200 0.028 0.000 2.216 139 E HA -0.095 4.260 4.350 0.008 0.000 0.192 139 E C 1.046 177.598 176.600 -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 1.006 121.409 120.400 0.004 0.000 2.097 140 D HA -0.162 4.483 4.640 0.008 0.000 0.195 140 D C 2.163 178.451 176.300 -0.021 0.000 0.989 140 D CA 0.874 54.900 54.000 0.043 0.000 0.827 140 D CB -0.359 40.573 40.800 0.219 0.000 0.966 140 D HN 0.202 nan 8.370 nan 0.000 0.456 141 L N 0.682 121.908 121.223 0.006 0.000 2.079 141 L HA -0.171 4.173 4.340 0.008 0.000 0.210 141 L C 2.441 179.152 176.870 -0.265 0.000 1.081 141 L CA 1.210 56.052 54.840 0.004 0.000 0.752 141 L CB -0.374 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 0.558 120.368 120.200 -0.650 0.000 2.031 142 E HA -0.242 4.113 4.350 0.008 0.000 0.193 142 E C 2.177 178.482 176.600 -0.493 0.000 0.994 142 E CA 1.245 56.947 56.400 -1.164 0.000 0.800 142 E CB 0.106 29.108 29.700 -1.163 0.000 0.752 142 E HN 0.374 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 4.136 4.320 0.008 0.000 0.209 143 K C 2.208 178.790 176.600 -0.030 0.000 1.048 143 K CA 1.669 57.881 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 0.803 121.370 120.570 -0.005 0.000 2.202 144 I HA -0.258 3.917 4.170 0.008 0.000 0.242 144 I C 2.829 179.059 176.117 0.189 0.000 1.091 144 I CA 1.672 63.039 61.300 0.113 0.000 1.368 144 I CB -0.631 37.337 38.000 -0.054 0.000 1.058 144 I HN 0.332 nan 8.210 nan 0.000 0.410 145 T N -0.749 113.917 114.554 0.187 0.000 3.023 145 T HA -0.046 4.309 4.350 0.008 0.000 0.266 145 T C 1.961 176.817 174.700 0.259 0.000 1.093 145 T CA 0.644 62.967 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 0.185 120.734 120.500 0.081 0.000 2.075 146 R HA 0.192 4.536 4.340 0.008 0.000 0.226 146 R C 2.712 179.004 176.300 -0.012 0.000 1.114 146 R CA 1.025 57.146 56.100 0.035 0.000 0.972 146 R CB -0.294 29.971 30.300 -0.058 0.000 0.869 146 R HN 0.250 nan 8.270 nan 0.000 0.437 147 R N 0.896 121.356 120.500 -0.067 0.000 2.115 147 R HA -0.105 4.240 4.340 0.008 0.000 0.230 147 R C 1.768 177.801 176.300 -0.444 0.000 1.111 147 R CA 1.246 57.195 56.100 -0.252 0.000 0.976 147 R CB -0.719 29.412 30.300 -0.281 0.000 0.870 147 R HN 0.144 nan 8.270 nan 0.000 0.445 148 F N 0.577 120.280 119.950 -0.411 0.000 2.186 148 F HA -0.055 4.477 4.527 0.007 0.000 0.299 148 F C 1.666 177.409 175.800 -0.095 0.000 1.090 148 F CA 1.859 59.705 58.000 -0.256 0.000 1.307 148 F CB -0.600 38.481 39.000 0.135 0.000 1.019 148 F HN 0.015 nan 8.300 nan 0.000 0.489 149 T N 0.823 115.351 114.554 -0.044 0.000 2.821 149 T HA -0.160 4.195 4.350 0.008 0.000 0.267 149 T C 2.100 176.749 174.700 -0.085 0.000 1.046 149 T CA 1.399 63.451 62.100 -0.081 0.000 1.139 149 T CB -0.145 68.758 68.868 0.058 0.000 0.871 149 T HN 0.138 nan 8.240 nan 0.000 0.454 150 M N 1.073 120.614 119.600 -0.097 0.000 2.132 150 M HA -0.006 4.478 4.480 0.008 0.000 0.263 150 M C 2.269 178.500 176.300 -0.114 0.000 1.065 150 M CA 1.332 56.578 55.300 -0.090 0.000 1.122 150 M CB -0.873 31.661 32.600 -0.109 0.000 1.365 150 M HN 0.171 nan 8.290 nan 0.000 0.411 151 E N 0.371 120.454 120.200 -0.194 0.000 2.047 151 E HA -0.080 4.274 4.350 0.008 0.000 0.191 151 E C 2.269 178.797 176.600 -0.120 0.000 0.987 151 E CA 1.005 57.310 56.400 -0.158 0.000 0.799 151 E CB -0.509 29.078 29.700 -0.188 0.000 0.752 151 E HN 0.490 nan 8.360 nan 0.000 0.449 152 L N 0.568 121.662 121.223 -0.214 0.000 2.046 152 L HA -0.147 4.198 4.340 0.008 0.000 0.208 152 L C 2.567 179.447 176.870 0.016 0.000 1.077 152 L CA 1.012 55.768 54.840 -0.140 0.000 0.747 152 L CB -0.626 41.245 42.059 -0.314 0.000 0.896 152 L HN 0.063 nan 8.230 nan 0.000 0.432 153 A N 1.435 124.254 122.820 -0.002 0.000 1.892 153 A HA -0.244 4.081 4.320 0.008 0.000 0.218 153 A C 2.008 179.632 177.584 0.066 0.000 1.188 153 A CA 2.146 54.232 52.037 0.080 0.000 0.631 153 A CB -0.547 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 -1.700 118.720 120.400 0.032 0.000 2.589 154 K HA 0.165 4.490 4.320 0.008 0.000 0.204 154 K C 0.072 176.707 176.600 0.059 0.000 1.029 154 K CA 0.284 56.590 56.287 0.031 0.000 1.177 154 K CB 0.285 32.788 32.500 0.005 0.000 0.902 154 K HN 0.127 nan 8.250 nan 0.000 0.501 155 K N -0.142 120.327 120.400 0.116 0.000 2.585 155 K HA 0.118 4.442 4.320 0.008 0.000 0.210 155 K C 0.476 177.210 176.600 0.223 0.000 1.294 155 K CA 0.478 56.887 56.287 0.204 0.000 1.025 155 K CB 1.487 34.142 32.500 0.258 0.000 1.076 155 K HN 0.403 nan 8.250 nan 0.000 0.613 156 G N 1.583 110.424 108.800 0.068 0.000 2.132 156 G HA2 -0.249 3.716 3.960 0.008 0.000 0.234 156 G HA3 -0.249 3.716 3.960 0.008 0.000 0.234 156 G C 0.061 174.732 174.900 -0.381 0.000 0.989 156 G CA -0.203 44.792 45.100 -0.175 0.000 0.676 156 G HN 0.205 nan 8.290 nan 0.000 0.522 157 F N 0.259 120.162 119.950 -0.078 0.000 2.837 157 F HA 0.680 5.211 4.527 0.007 0.000 0.298 157 F C 0.719 176.446 175.800 -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 0.256 nan 8.300 nan 0.000 0.508 158 I N -0.201 120.327 120.570 -0.069 0.000 2.661 158 I HA 0.515 4.689 4.170 0.008 0.000 0.290 158 I C -1.039 174.919 176.117 -0.265 0.000 1.734 158 I CA -0.165 61.035 61.300 -0.167 0.000 1.018 158 I CB 1.321 39.220 38.000 -0.168 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 4.169 3.960 0.008 0.000 0.298 159 G HA3 0.205 4.169 3.960 0.008 0.000 0.298 159 G C -3.106 171.620 174.900 -0.291 0.000 1.644 159 G CA -0.503 44.322 45.100 -0.459 0.000 0.958 159 G HN 0.371 nan 8.290 nan 0.000 0.702 160 P HA -0.066 nan 4.420 nan 0.000 0.219 160 P C 1.644 178.886 177.300 -0.098 0.000 1.144 160 P CA 2.194 65.218 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 -2.205 106.544 108.800 -0.085 0.000 2.944 161 G HA2 0.114 4.079 3.960 0.008 0.000 0.220 161 G HA3 0.114 4.079 3.960 0.008 0.000 0.220 161 G C 1.110 175.942 174.900 -0.112 0.000 1.100 161 G CA 0.255 45.313 45.100 -0.071 0.000 0.780 161 G HN 0.253 nan 8.290 nan 0.000 0.539 162 V N -2.185 117.635 119.914 -0.156 0.000 2.721 162 V HA 0.361 4.485 4.120 0.008 0.000 0.236 162 V C 0.065 176.035 176.094 -0.207 0.000 1.116 162 V CA 0.507 62.681 62.300 -0.211 0.000 1.148 162 V CB 0.480 32.150 31.823 -0.255 0.000 0.886 162 V HN 0.023 nan 8.190 nan 0.000 0.490 163 D N -0.502 119.777 120.400 -0.203 0.000 2.990 163 D HA 0.540 5.185 4.640 0.008 0.000 0.227 163 D C -1.559 174.619 176.300 -0.204 0.000 1.249 163 D CA -0.154 53.743 54.000 -0.171 0.000 0.891 163 D CB 2.723 43.448 40.800 -0.125 0.000 1.647 163 D HN 0.037 nan 8.370 nan 0.000 0.530 164 V N 5.175 124.955 119.914 -0.223 0.000 2.305 164 V HA 0.357 4.482 4.120 0.008 0.000 0.275 164 V C -2.177 173.823 176.094 -0.157 0.000 1.020 164 V CA -1.526 60.633 62.300 -0.235 0.000 0.811 164 V CB 1.414 33.037 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 -0.289 176.990 177.300 -0.034 0.000 1.233 165 P CA 0.224 63.306 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 1.681 124.497 122.820 -0.006 0.000 2.529 166 A HA 0.760 5.085 4.320 0.008 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 0.448 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 0.274 167 P C -0.422 176.861 177.300 -0.029 0.000 1.246 167 P CA 0.007 63.073 63.100 -0.056 0.000 0.795 167 P CB 0.821 32.472 31.700 -0.082 0.000 1.006 168 N N -1.066 117.614 118.700 -0.035 0.000 3.622 168 N HA 0.312 5.056 4.740 0.008 0.000 0.352 168 N C -1.240 174.264 175.510 -0.010 0.000 1.559 168 N CA -0.617 52.433 53.050 -0.001 0.000 0.801 168 N CB 0.288 38.801 38.487 0.043 0.000 2.399 168 N HN 0.157 nan 8.380 nan 0.000 0.545 169 M N 1.265 120.880 119.600 0.024 0.000 2.303 169 M HA 0.043 4.528 4.480 0.008 0.000 0.350 169 M C 0.211 176.526 176.300 0.025 0.000 1.518 169 M CA 0.945 56.262 55.300 0.029 0.000 1.070 169 M CB 0.001 32.632 32.600 0.051 0.000 1.910 169 M HN 0.642 nan 8.290 nan 0.000 0.458 170 S N 1.016 116.720 115.700 0.007 0.000 3.561 170 S HA -0.125 4.349 4.470 0.008 0.000 0.318 170 S C -0.077 174.453 174.600 -0.116 0.000 1.181 170 S CA 1.189 59.393 58.200 0.006 0.000 0.916 170 S CB -1.019 62.241 63.200 0.100 0.000 0.966 170 S HN 0.968 nan 8.310 nan 0.000 0.550 171 T N -1.785 112.660 114.554 -0.181 0.000 2.909 171 T HA 0.789 5.143 4.350 0.008 0.000 0.299 171 T C 0.059 174.645 174.700 -0.190 0.000 1.073 171 T CA -0.104 61.815 62.100 -0.302 0.000 0.999 171 T CB 2.078 70.691 68.868 -0.425 0.000 1.098 171 T HN 0.751 nan 8.240 nan 0.000 0.477 172 G N 0.618 109.295 108.800 -0.204 0.000 2.782 172 G HA2 0.509 4.473 3.960 0.008 0.000 0.304 172 G HA3 0.509 4.473 3.960 0.008 0.000 0.304 172 G C 0.388 175.167 174.900 -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 -0.268 4.086 4.350 0.008 0.000 0.200 173 E C 1.974 178.404 176.600 -0.282 0.000 1.008 173 E CA 1.407 57.692 56.400 -0.192 0.000 0.829 173 E CB -0.030 29.576 29.700 -0.158 0.000 0.744 173 E HN 0.469 nan 8.360 nan 0.000 0.491 174 R N 1.333 121.603 120.500 -0.384 0.000 2.061 174 R HA -0.152 4.193 4.340 0.008 0.000 0.230 174 R C 2.278 177.987 176.300 -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 0.679 120.464 120.200 -0.691 0.000 2.153 175 E HA -0.191 4.163 4.350 0.008 0.000 0.194 175 E C 1.955 178.507 176.600 -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 -0.041 0.000 0.746 175 E HN 0.438 nan 8.360 nan 0.000 0.466 176 M N 0.925 120.433 119.600 -0.153 0.000 2.296 176 M HA -0.009 4.476 4.480 0.008 0.000 0.265 176 M C 2.302 178.571 176.300 -0.051 0.000 1.064 176 M CA 0.949 56.206 55.300 -0.071 0.000 1.109 176 M CB -0.977 31.569 32.600 -0.091 0.000 1.396 176 M HN 0.086 nan 8.290 nan 0.000 0.430 177 S N -0.443 115.170 115.700 -0.144 0.000 2.377 177 S HA -0.089 4.385 4.470 0.008 0.000 0.223 177 S C 1.692 176.337 174.600 0.075 0.000 1.030 177 S CA 0.592 58.745 58.200 -0.079 0.000 0.970 177 S CB -0.078 63.015 63.200 -0.180 0.000 0.830 177 S HN 0.488 nan 8.310 nan 0.000 0.473 178 W N 1.813 123.136 121.300 0.039 0.000 2.355 178 W HA 0.032 4.697 4.660 0.007 0.000 0.309 178 W C 2.183 178.737 176.519 0.059 0.000 1.206 178 W CA 0.105 57.481 57.345 0.051 0.000 1.284 178 W CB -1.402 28.096 29.460 0.063 0.000 1.145 178 W HN 0.339 nan 8.180 nan 0.000 0.502 179 I N 0.523 121.276 120.570 0.305 0.000 2.127 179 I HA -0.342 3.832 4.170 0.008 0.000 0.241 179 I C 2.581 178.792 176.117 0.157 0.000 1.075 179 I CA 1.958 63.378 61.300 0.201 0.000 1.334 179 I CB -1.116 36.970 38.000 0.143 0.000 1.040 179 I HN -0.143 nan 8.210 nan 0.000 0.405 180 A N 0.087 122.980 122.820 0.121 0.000 1.978 180 A HA -0.303 4.022 4.320 0.008 0.000 0.220 180 A C 1.968 179.613 177.584 0.102 0.000 1.170 180 A CA 2.369 54.468 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 0.489 nan 8.150 nan 0.000 0.448 181 D N -1.113 119.366 120.400 0.131 0.000 2.224 181 D HA -0.110 4.535 4.640 0.008 0.000 0.205 181 D C 2.087 178.434 176.300 0.077 0.000 0.965 181 D CA 1.882 55.948 54.000 0.110 0.000 0.852 181 D CB -0.058 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 -2.502 112.112 114.554 0.099 0.000 3.054 182 T HA -0.100 4.254 4.350 0.008 0.000 0.259 182 T C 1.950 176.670 174.700 0.033 0.000 1.092 182 T CA 0.433 62.565 62.100 0.054 0.000 1.121 182 T CB -0.571 68.330 68.868 0.054 0.000 0.912 182 T HN 0.215 nan 8.240 nan 0.000 0.489 183 Y N 2.079 122.360 120.300 -0.031 0.000 2.130 183 Y HA 0.329 4.883 4.550 0.008 0.000 0.287 183 Y C 2.699 178.549 175.900 -0.083 0.000 1.124 183 Y CA 1.165 59.232 58.100 -0.056 0.000 1.118 183 Y CB -0.769 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 -1.109 121.661 122.820 -0.084 0.000 2.121 184 A HA -0.087 4.238 4.320 0.008 0.000 0.218 184 A C 2.113 179.595 177.584 -0.169 0.000 1.154 184 A CA 1.735 53.631 52.037 -0.234 0.000 0.679 184 A CB -0.746 17.974 19.000 -0.466 0.000 0.795 184 A HN 0.461 nan 8.150 nan 0.000 0.458 185 S N -1.457 114.184 115.700 -0.099 0.000 2.535 185 S HA 0.077 4.551 4.470 0.008 0.000 0.214 185 S C 1.281 175.838 174.600 -0.072 0.000 0.980 185 S CA 0.781 58.961 58.200 -0.032 0.000 0.907 185 S CB 0.226 63.422 63.200 -0.006 0.000 0.790 185 S HN 0.649 nan 8.310 nan 0.000 0.510 186 T N 2.075 116.541 114.554 -0.146 0.000 2.435 186 T HA 0.337 4.692 4.350 0.008 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 1.390 121.750 120.570 -0.350 0.000 2.127 187 I HA -0.059 4.116 4.170 0.008 0.000 0.241 187 I C 2.441 178.349 176.117 -0.348 0.000 1.075 187 I CA 1.612 62.707 61.300 -0.341 0.000 1.334 187 I CB -0.960 36.792 38.000 -0.414 0.000 1.040 187 I HN 0.489 nan 8.210 nan 0.000 0.405 188 G N -0.056 108.333 108.800 -0.685 0.000 3.186 188 G HA2 -0.160 3.804 3.960 0.008 0.000 0.214 188 G HA3 -0.160 3.804 3.960 0.008 0.000 0.214 188 G C 1.312 176.098 174.900 -0.188 0.000 1.222 188 G CA -0.069 44.819 45.100 -0.353 0.000 0.921 188 G HN 0.493 nan 8.290 nan 0.000 0.504 189 H N -0.403 118.505 119.070 -0.269 0.000 2.456 189 H HA -0.097 4.463 4.556 0.007 0.000 0.296 189 H C 0.724 175.771 175.328 -0.468 0.000 1.079 189 H CA 1.166 56.987 56.048 -0.379 0.000 1.322 189 H CB 0.302 29.770 29.762 -0.490 0.000 1.388 189 H HN 0.566 nan 8.280 nan 0.000 0.538 190 Y N -0.155 120.130 120.300 -0.026 0.000 2.481 190 Y HA 0.143 4.697 4.550 0.007 0.000 0.247 190 Y C 0.424 176.306 175.900 -0.030 0.000 1.151 190 Y CA -0.563 57.513 58.100 -0.041 0.000 1.238 190 Y CB 0.668 39.141 38.460 0.021 0.000 1.179 190 Y HN 0.018 nan 8.280 nan 0.000 0.524 191 D N 1.504 121.954 120.400 0.083 0.000 2.371 191 D HA 0.002 4.647 4.640 0.008 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 3.476 124.107 120.570 0.100 0.000 2.830 192 I HA -0.171 4.004 4.170 0.008 0.000 0.263 192 I C 0.622 176.882 176.117 0.238 0.000 1.230 192 I CA 0.607 61.972 61.300 0.108 0.000 1.480 192 I CB 0.231 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 0.791 119.613 118.700 0.202 0.000 2.328 193 N HA 0.222 4.966 4.740 0.008 0.000 0.247 193 N C 1.351 176.971 175.510 0.182 0.000 1.165 193 N CA 0.526 53.693 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 0.304 123.239 122.820 0.191 0.000 1.958 194 A HA -0.222 4.102 4.320 0.008 0.000 0.221 194 A C 1.206 178.827 177.584 0.063 0.000 1.178 194 A CA 1.587 53.704 52.037 0.134 0.000 0.642 194 A CB -0.626 18.336 19.000 -0.063 0.000 0.816 194 A HN 0.393 nan 8.150 nan 0.000 0.453 195 H N -1.236 117.902 119.070 0.114 0.000 2.533 195 H HA 0.502 5.063 4.556 0.008 0.000 0.271 195 H C 1.493 176.822 175.328 0.002 0.000 1.000 195 H CA 0.485 56.572 56.048 0.065 0.000 1.149 195 H CB 0.009 29.798 29.762 0.046 0.000 1.375 195 H HN 0.491 nan 8.280 nan 0.000 0.582 196 A N 0.351 123.212 122.820 0.069 0.000 2.387 196 A HA 0.064 4.389 4.320 0.008 0.000 0.234 196 A C 2.044 179.569 177.584 -0.098 0.000 1.253 196 A CA 0.263 52.295 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 0.321 4.785 4.460 0.008 0.000 0.283 197 C C 0.997 175.827 174.990 -0.268 0.000 1.373 197 C CA 0.557 59.350 59.018 -0.374 0.000 1.781 197 C CB -1.578 25.672 27.740 -0.818 0.000 1.886 197 C HN 0.350 nan 8.230 nan 0.000 0.520 198 V N 0.568 120.391 119.914 -0.152 0.000 3.114 198 V HA 0.740 4.864 4.120 0.008 0.000 0.308 198 V C -0.238 175.819 176.094 -0.062 0.000 1.168 198 V CA 0.595 62.834 62.300 -0.101 0.000 1.015 198 V CB 2.654 34.439 31.823 -0.063 0.000 1.050 198 V HN 0.649 nan 8.190 nan 0.000 0.433 199 T N 0.247 114.769 114.554 -0.054 0.000 2.907 199 T HA 0.734 5.088 4.350 0.008 0.000 0.290 199 T C 0.693 175.369 174.700 -0.040 0.000 1.066 199 T CA -0.019 62.061 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 0.962 109.736 108.800 -0.042 0.000 2.143 200 G HA2 -0.242 3.722 3.960 0.008 0.000 0.249 200 G HA3 -0.242 3.722 3.960 0.008 0.000 0.249 200 G C -0.089 174.764 174.900 -0.079 0.000 0.981 200 G CA 0.487 45.549 45.100 -0.063 0.000 0.665 200 G HN 1.144 nan 8.290 nan 0.000 0.528 201 K N 0.178 120.539 120.400 -0.065 0.000 2.138 201 K HA 0.607 4.932 4.320 0.008 0.000 0.251 201 K C -2.411 174.138 176.600 -0.086 0.000 1.015 201 K CA -1.643 54.601 56.287 -0.072 0.000 0.917 201 K CB 0.813 33.293 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 0.698 177.943 177.300 -0.093 0.000 1.227 202 P CA -0.350 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 0.828 121.327 120.570 -0.118 0.000 2.226 203 I HA -0.186 3.988 4.170 0.008 0.000 0.245 203 I C 1.988 178.069 176.117 -0.059 0.000 1.100 203 I CA 2.145 63.371 61.300 -0.122 0.000 1.374 203 I CB -1.694 36.185 38.000 -0.201 0.000 1.057 203 I HN 0.372 nan 8.210 nan 0.000 0.413 204 S N 0.348 116.020 115.700 -0.045 0.000 2.507 204 S HA -0.125 4.349 4.470 0.008 0.000 0.235 204 S C 1.499 176.086 174.600 -0.021 0.000 0.988 204 S CA 0.663 58.850 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 0.411 120.196 119.800 -0.025 0.000 2.247 205 Q HA 0.338 4.683 4.340 0.008 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 0.841 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 0.341 109.119 108.800 -0.036 0.000 2.157 206 G HA2 -0.112 3.852 3.960 0.008 0.000 0.118 206 G HA3 -0.112 3.852 3.960 0.008 0.000 0.118 206 G C 0.364 175.247 174.900 -0.028 0.000 1.032 206 G CA -0.353 44.724 45.100 -0.039 0.000 0.697 206 G HN 0.480 nan 8.290 nan 0.000 0.495 207 G N -0.824 107.949 108.800 -0.045 0.000 2.535 207 G HA2 0.674 4.638 3.960 0.008 0.000 0.282 207 G HA3 0.674 4.638 3.960 0.008 0.000 0.282 207 G C -0.149 174.722 174.900 -0.049 0.000 1.350 207 G CA -0.283 44.782 45.100 -0.059 0.000 1.039 207 G HN 0.977 nan 8.290 nan 0.000 0.509 208 I N -1.454 119.082 120.570 -0.056 0.000 2.686 208 I HA 0.323 4.497 4.170 0.008 0.000 0.295 208 I C -0.853 175.233 176.117 -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 5.462 124.528 119.070 -0.007 0.000 3.026 209 H HA 0.384 4.945 4.556 0.008 0.000 0.289 209 H C 0.881 176.192 175.328 -0.029 0.000 1.022 209 H CA 1.421 57.459 56.048 -0.016 0.000 1.477 209 H CB 0.590 30.337 29.762 -0.025 0.000 1.510 209 H HN 0.817 nan 8.280 nan 0.000 0.535 210 G N 2.985 111.831 108.800 0.076 0.000 2.175 210 G HA2 -0.235 3.730 3.960 0.008 0.000 0.182 210 G HA3 -0.235 3.730 3.960 0.008 0.000 0.182 210 G C 1.596 176.509 174.900 0.021 0.000 1.003 210 G CA -0.081 45.076 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 0.237 4.582 4.340 0.008 0.000 0.224 211 R C 2.613 178.845 176.300 -0.112 0.000 1.101 211 R CA 1.198 57.261 56.100 -0.063 0.000 0.979 211 R CB -0.299 29.962 30.300 -0.065 0.000 0.877 211 R HN 0.578 nan 8.270 nan 0.000 0.441 212 I N 0.604 121.087 120.570 -0.146 0.000 2.179 212 I HA -0.265 3.909 4.170 0.008 0.000 0.242 212 I C 2.195 178.053 176.117 -0.431 0.000 1.088 212 I CA 1.760 62.910 61.300 -0.250 0.000 1.357 212 I CB -0.381 37.475 38.000 -0.240 0.000 1.051 212 I HN 0.139 nan 8.210 nan 0.000 0.409 213 S N 1.027 116.507 115.700 -0.366 0.000 2.527 213 S HA 0.131 4.605 4.470 0.008 0.000 0.222 213 S C 2.113 176.688 174.600 -0.041 0.000 0.985 213 S CA 0.378 58.411 58.200 -0.278 0.000 0.921 213 S CB -0.186 63.122 63.200 0.180 0.000 0.772 213 S HN 0.364 nan 8.310 nan 0.000 0.529 214 A N 2.487 125.265 122.820 -0.070 0.000 1.884 214 A HA -0.152 4.172 4.320 0.008 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 17.071 19.000 -0.065 0.000 0.827 214 A HN 0.555 nan 8.150 nan 0.000 0.450 215 T N -0.500 114.010 114.554 -0.073 0.000 2.788 215 T HA -0.008 4.347 4.350 0.008 0.000 0.268 215 T C 1.916 176.596 174.700 -0.034 0.000 1.044 215 T CA 1.443 63.506 62.100 -0.062 0.000 1.139 215 T CB -0.610 68.225 68.868 -0.055 0.000 0.867 215 T HN 0.632 nan 8.240 nan 0.000 0.454 216 G N 1.138 109.952 108.800 0.023 0.000 2.414 216 G HA2 -0.210 3.754 3.960 0.008 0.000 0.215 216 G HA3 -0.210 3.754 3.960 0.008 0.000 0.215 216 G C 1.560 176.515 174.900 0.093 0.000 1.188 216 G CA 0.487 45.658 45.100 0.118 0.000 0.783 216 G HN 0.380 nan 8.290 nan 0.000 0.537 217 R N 0.275 120.757 120.500 -0.030 0.000 2.127 217 R HA -0.062 4.283 4.340 0.008 0.000 0.238 217 R C 2.662 178.733 176.300 -0.381 0.000 1.134 217 R CA 1.427 57.198 56.100 -0.548 0.000 0.975 217 R CB -0.475 29.364 30.300 -0.767 0.000 0.865 217 R HN 0.368 nan 8.270 nan 0.000 0.447 218 G N -0.556 108.139 108.800 -0.175 0.000 2.396 218 G HA2 -0.151 3.814 3.960 0.008 0.000 0.214 218 G HA3 -0.151 3.814 3.960 0.008 0.000 0.214 218 G C 1.354 176.188 174.900 -0.111 0.000 1.166 218 G CA 0.379 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 0.553 120.412 119.914 -0.090 0.000 2.332 219 V HA -0.159 3.966 4.120 0.008 0.000 0.248 219 V C 2.313 178.367 176.094 -0.067 0.000 1.055 219 V CA 1.989 64.241 62.300 -0.081 0.000 1.038 219 V CB -0.547 31.252 31.823 -0.040 0.000 0.651 219 V HN 0.423 nan 8.190 nan 0.000 0.450 220 F N 0.862 120.675 119.950 -0.228 0.000 2.075 220 F HA -0.232 4.300 4.527 0.008 0.000 0.297 220 F C 2.375 178.073 175.800 -0.170 0.000 1.113 220 F CA 2.337 60.144 58.000 -0.322 0.000 1.218 220 F CB -0.629 38.066 39.000 -0.508 0.000 0.984 220 F HN 0.273 nan 8.300 nan 0.000 0.472 221 H N -0.846 118.159 119.070 -0.109 0.000 2.387 221 H HA -0.075 4.486 4.556 0.007 0.000 0.299 221 H C 2.472 177.757 175.328 -0.071 0.000 1.090 221 H CA 0.542 56.514 56.048 -0.127 0.000 1.332 221 H CB -0.623 29.146 29.762 0.012 0.000 1.386 221 H HN 0.494 nan 8.280 nan 0.000 0.516 222 G N 0.911 109.744 108.800 0.056 0.000 2.446 222 G HA2 -0.230 3.735 3.960 0.008 0.000 0.217 222 G HA3 -0.230 3.735 3.960 0.008 0.000 0.217 222 G C 1.636 176.695 174.900 0.266 0.000 1.168 222 G CA 1.043 46.228 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 3.985 4.170 0.008 0.000 0.238 223 I C 2.690 178.912 176.117 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 0.179 0.000 1.044 223 I HN 0.404 nan 8.210 nan 0.000 0.402 224 E N 1.804 122.117 120.200 0.188 0.000 2.086 224 E HA -0.325 4.030 4.350 0.008 0.000 0.205 224 E C 1.948 178.553 176.600 0.008 0.000 1.027 224 E CA 2.020 58.471 56.400 0.084 0.000 0.830 224 E CB -0.265 29.452 29.700 0.029 0.000 0.751 224 E HN 0.398 nan 8.360 nan 0.000 0.456 225 N N -0.832 117.890 118.700 0.037 0.000 2.322 225 N HA -0.174 4.571 4.740 0.008 0.000 0.189 225 N C 1.343 176.715 175.510 -0.229 0.000 1.012 225 N CA 1.403 54.405 53.050 -0.080 0.000 0.880 225 N CB -0.143 38.303 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 4.833 4.527 0.007 0.000 0.284 226 F C 1.997 177.742 175.800 -0.092 0.000 1.111 226 F CA -0.314 57.622 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 -0.087 4.088 4.170 0.008 0.000 0.279 227 I C 0.597 176.613 176.117 -0.168 0.000 1.294 227 I CA 1.157 62.368 61.300 -0.147 0.000 1.428 227 I CB -0.061 37.664 38.000 -0.459 0.000 1.070 227 I HN 0.154 nan 8.210 nan 0.000 0.478 228 E N -0.041 120.094 120.200 -0.109 0.000 2.624 228 E HA 0.105 4.459 4.350 0.008 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 0.691 119.398 118.700 0.012 0.000 2.976 229 N HA 0.240 4.985 4.740 0.008 0.000 0.255 229 N C 0.558 176.108 175.510 0.067 0.000 1.312 229 N CA 0.010 53.085 53.050 0.042 0.000 0.897 229 N CB 0.588 39.123 38.487 0.080 0.000 1.184 229 N HN 0.130 nan 8.380 nan 0.000 0.497 230 A N 1.308 124.140 122.820 0.020 0.000 1.865 230 A HA -0.410 3.914 4.320 0.008 0.000 0.244 230 A C 2.270 179.854 177.584 0.001 0.000 1.984 230 A CA 2.966 55.008 52.037 0.008 0.000 0.785 230 A CB -1.508 17.487 19.000 -0.009 0.000 0.849 230 A HN 0.663 nan 8.150 nan 0.000 0.501 231 S N -1.064 114.611 115.700 -0.042 0.000 2.425 231 S HA -0.382 4.092 4.470 0.008 0.000 0.256 231 S C 1.720 176.219 174.600 -0.169 0.000 1.101 231 S CA 2.308 60.430 58.200 -0.129 0.000 1.188 231 S CB -1.146 61.936 63.200 -0.198 0.000 1.085 231 S HN 0.629 nan 8.310 nan 0.000 0.439 232 Y N 1.457 121.768 120.300 0.018 0.000 2.109 232 Y HA 0.041 4.596 4.550 0.007 0.000 0.285 232 Y C 2.941 178.860 175.900 0.031 0.000 1.131 232 Y CA 1.236 59.364 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 -0.562 119.141 119.600 0.171 0.000 2.435 233 M HA -0.206 4.278 4.480 0.008 0.000 0.262 233 M C 1.988 178.317 176.300 0.048 0.000 1.065 233 M CA 1.260 56.613 55.300 0.088 0.000 1.076 233 M CB -1.218 31.409 32.600 0.045 0.000 1.403 233 M HN 0.194 nan 8.290 nan 0.000 0.454 234 S N 0.795 116.511 115.700 0.028 0.000 2.377 234 S HA 0.032 4.507 4.470 0.008 0.000 0.223 234 S C 1.912 176.518 174.600 0.010 0.000 1.030 234 S CA 0.804 59.008 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 1.694 122.270 120.570 0.010 0.000 2.286 235 I HA -0.120 4.054 4.170 0.008 0.000 0.248 235 I C 1.919 178.061 176.117 0.042 0.000 1.115 235 I CA 0.869 62.181 61.300 0.020 0.000 1.392 235 I CB -0.410 37.606 38.000 0.027 0.000 1.065 235 I HN 0.220 nan 8.210 nan 0.000 0.418 236 L N 1.073 122.331 121.223 0.058 0.000 2.265 236 L HA -0.072 4.273 4.340 0.008 0.000 0.215 236 L C 1.385 178.279 176.870 0.040 0.000 1.117 236 L CA 1.307 56.180 54.840 0.055 0.000 0.782 236 L CB -1.500 40.596 42.059 0.061 0.000 0.914 236 L HN 0.596 nan 8.230 nan 0.000 0.441 237 G N 0.916 109.736 108.800 0.032 0.000 2.333 237 G HA2 -0.297 3.667 3.960 0.008 0.000 0.296 237 G HA3 -0.297 3.667 3.960 0.008 0.000 0.296 237 G C -0.012 174.904 174.900 0.027 0.000 1.059 237 G CA 0.487 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 -1.227 118.388 119.600 0.025 0.000 2.779 238 M HA 0.547 5.031 4.480 0.008 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 0.128 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 4.968 4.350 0.008 0.000 0.281 239 T C -2.596 172.092 174.700 -0.020 0.000 0.995 239 T CA -1.466 60.634 62.100 0.000 0.000 0.985 239 T CB 1.505 70.377 68.868 0.007 0.000 1.114 239 T HN 0.252 nan 8.240 nan 0.000 0.548 240 P HA 0.569 nan 4.420 nan 0.000 0.292 240 P C -0.767 176.486 177.300 -0.079 0.000 1.283 240 P CA 0.174 63.240 63.100 -0.057 0.000 0.835 240 P CB 1.122 32.803 31.700 -0.031 0.000 1.017 241 G N 1.276 109.967 108.800 -0.183 0.000 2.907 241 G HA2 -0.194 3.770 3.960 0.008 0.000 0.686 241 G HA3 -0.194 3.770 3.960 0.008 0.000 0.686 241 G C -0.007 174.782 174.900 -0.186 0.000 1.115 241 G CA -0.850 44.136 45.100 -0.192 0.000 0.760 241 G HN 0.241 nan 8.290 nan 0.000 0.620 242 F N 1.902 121.926 119.950 0.122 0.000 2.234 242 F HA 0.103 4.634 4.527 0.007 0.000 0.299 242 F C 2.892 178.783 175.800 0.152 0.000 1.087 242 F CA 1.783 59.870 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 0.321 109.304 108.800 0.305 0.000 2.550 243 G HA2 -0.316 3.648 3.960 0.008 0.000 0.222 243 G HA3 -0.316 3.648 3.960 0.008 0.000 0.222 243 G C 1.202 176.182 174.900 0.135 0.000 1.113 243 G CA 1.644 46.861 45.100 0.195 0.000 0.748 243 G HN 0.530 nan 8.290 nan 0.000 0.585 244 D N -1.279 119.191 120.400 0.115 0.000 2.469 244 D HA 0.184 4.828 4.640 0.008 0.000 0.213 244 D C 0.638 176.999 176.300 0.102 0.000 1.135 244 D CA -0.176 53.876 54.000 0.087 0.000 0.834 244 D CB 0.421 41.256 40.800 0.058 0.000 1.009 244 D HN -0.001 nan 8.370 nan 0.000 0.507 245 K N 0.217 120.705 120.400 0.147 0.000 2.179 245 K HA 0.570 4.894 4.320 0.008 0.000 0.238 245 K C -0.263 176.470 176.600 0.223 0.000 1.033 245 K CA -0.294 56.097 56.287 0.173 0.000 0.926 245 K CB 1.205 33.818 32.500 0.187 0.000 1.151 245 K HN -0.092 nan 8.250 nan 0.000 0.492 246 T N 0.301 115.000 114.554 0.243 0.000 2.923 246 T HA 0.695 5.049 4.350 0.008 0.000 0.311 246 T C -1.858 173.034 174.700 0.320 0.000 1.183 246 T CA -0.711 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 0.908 120.920 119.950 0.103 0.000 2.645 247 F HA 0.926 5.458 4.527 0.008 0.000 0.310 247 F C -1.157 174.695 175.800 0.085 0.000 1.102 247 F CA -1.380 56.679 58.000 0.098 0.000 0.952 247 F CB 1.132 40.201 39.000 0.114 0.000 1.326 247 F HN 0.695 nan 8.300 nan 0.000 0.456 248 A N 2.013 124.940 122.820 0.179 0.000 2.353 248 A HA 0.681 5.006 4.320 0.008 0.000 0.299 248 A C -1.609 176.084 177.584 0.181 0.000 1.089 248 A CA -0.682 51.401 52.037 0.077 0.000 0.736 248 A CB 1.371 20.409 19.000 0.063 0.000 1.195 248 A HN 1.706 nan 8.150 nan 0.000 0.447 249 V N 2.742 122.763 119.914 0.179 0.000 2.427 249 V HA 0.564 4.689 4.120 0.008 0.000 0.286 249 V C -0.083 176.078 176.094 0.112 0.000 1.034 249 V CA -0.392 62.022 62.300 0.189 0.000 0.893 249 V CB 1.389 33.375 31.823 0.271 0.000 0.982 249 V HN 0.989 nan 8.190 nan 0.000 0.452 250 Q N 4.531 124.387 119.800 0.093 0.000 2.243 250 Q HA 0.604 4.948 4.340 0.008 0.000 0.252 250 Q C 0.184 176.241 176.000 0.094 0.000 0.909 250 Q CA 0.373 56.216 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 2.794 111.655 108.800 0.101 0.000 3.129 251 G HA2 -0.276 3.688 3.960 0.008 0.000 0.686 251 G HA3 -0.276 3.688 3.960 0.008 0.000 0.686 251 G C -0.959 174.065 174.900 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 4.526 124.488 119.950 0.021 0.000 2.798 252 F HA 0.575 5.106 4.527 0.007 0.000 0.333 252 F C 1.022 176.834 175.800 0.020 0.000 1.324 252 F CA -0.195 57.813 58.000 0.015 0.000 1.183 252 F CB 0.039 39.040 39.000 0.002 0.000 1.132 252 F HN 0.724 nan 8.300 nan 0.000 0.521 253 G N 0.893 109.647 108.800 -0.076 0.000 3.075 253 G HA2 0.017 3.981 3.960 0.008 0.000 0.156 253 G HA3 0.017 3.981 3.960 0.008 0.000 0.156 253 G C 0.622 175.446 174.900 -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 -0.824 117.839 118.700 -0.061 0.000 2.022 254 N HA -0.168 4.576 4.740 0.008 0.000 0.195 254 N C 2.392 177.905 175.510 0.004 0.000 1.063 254 N CA 2.342 55.370 53.050 -0.037 0.000 0.851 254 N CB -0.680 37.769 38.487 -0.064 0.000 1.050 254 N HN 0.318 nan 8.380 nan 0.000 0.425 255 V N 0.348 120.259 119.914 -0.005 0.000 2.407 255 V HA -0.039 4.086 4.120 0.008 0.000 0.248 255 V C 1.953 178.073 176.094 0.044 0.000 1.055 255 V CA 2.510 64.821 62.300 0.018 0.000 1.049 255 V CB -1.257 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 0.311 109.130 108.800 0.032 0.000 2.511 256 G HA2 -0.300 3.664 3.960 0.008 0.000 0.216 256 G HA3 -0.300 3.664 3.960 0.008 0.000 0.216 256 G C 1.461 176.393 174.900 0.053 0.000 1.218 256 G CA 1.391 46.533 45.100 0.069 0.000 0.788 256 G HN 0.595 nan 8.290 nan 0.000 0.560 257 L N 0.438 121.574 121.223 -0.144 0.000 1.941 257 L HA -0.198 4.147 4.340 0.008 0.000 0.224 257 L C 2.663 179.431 176.870 -0.169 0.000 1.081 257 L CA 2.839 57.482 54.840 -0.328 0.000 0.784 257 L CB -1.334 40.334 42.059 -0.652 0.000 0.894 257 L HN 0.397 nan 8.230 nan 0.000 0.436 258 H N -0.772 118.203 119.070 -0.158 0.000 2.426 258 H HA -0.117 4.443 4.556 0.008 0.000 0.298 258 H C 2.363 177.638 175.328 -0.088 0.000 1.107 258 H CA 1.552 57.502 56.048 -0.163 0.000 1.298 258 H CB -0.404 29.312 29.762 -0.077 0.000 1.377 258 H HN 0.421 nan 8.280 nan 0.000 0.519 259 S N -0.079 115.680 115.700 0.099 0.000 2.356 259 S HA -0.200 4.275 4.470 0.008 0.000 0.223 259 S C 2.159 176.762 174.600 0.005 0.000 1.032 259 S CA 1.326 59.569 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 1.148 120.796 119.600 0.080 0.000 2.159 260 M HA -0.123 4.361 4.480 0.008 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 32.668 32.600 0.347 0.000 1.374 260 M HN 0.172 nan 8.290 nan 0.000 0.411 261 R N -0.803 119.621 120.500 -0.128 0.000 2.080 261 R HA -0.193 4.151 4.340 0.008 0.000 0.236 261 R C 2.005 178.110 176.300 -0.325 0.000 1.137 261 R CA 2.401 58.307 56.100 -0.324 0.000 0.943 261 R CB -0.644 29.270 30.300 -0.643 0.000 0.846 261 R HN 0.491 nan 8.270 nan 0.000 0.431 262 Y N 0.605 120.812 120.300 -0.154 0.000 2.163 262 Y HA -0.186 4.368 4.550 0.008 0.000 0.288 262 Y C 2.390 178.071 175.900 -0.365 0.000 1.136 262 Y CA 0.893 58.750 58.100 -0.405 0.000 1.147 262 Y CB -0.220 37.838 38.460 -0.670 0.000 0.987 262 Y HN 0.018 nan 8.280 nan 0.000 0.509 263 L N -0.707 120.479 121.223 -0.062 0.000 2.012 263 L HA -0.323 4.021 4.340 0.008 0.000 0.210 263 L C 2.654 179.611 176.870 0.146 0.000 1.073 263 L CA 1.742 56.508 54.840 -0.122 0.000 0.748 263 L CB -0.798 40.864 42.059 -0.661 0.000 0.891 263 L HN 0.466 nan 8.230 nan 0.000 0.431 264 H N 0.814 119.983 119.070 0.166 0.000 2.289 264 H HA -0.258 4.303 4.556 0.007 0.000 0.296 264 H C 2.376 177.812 175.328 0.181 0.000 1.091 264 H CA 2.221 58.413 56.048 0.241 0.000 1.274 264 H CB -0.050 29.821 29.762 0.182 0.000 1.364 264 H HN 0.194 nan 8.280 nan 0.000 0.490 265 R N -0.400 120.284 120.500 0.307 0.000 2.154 265 R HA -0.161 4.184 4.340 0.008 0.000 0.248 265 R C 0.679 177.116 176.300 0.228 0.000 1.155 265 R CA 1.484 57.737 56.100 0.255 0.000 0.979 265 R CB -0.233 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 0.321 4.853 4.527 0.008 0.000 0.292 266 F C 1.397 177.311 175.800 0.191 0.000 1.209 266 F CA -0.017 58.065 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 0.099 109.000 108.800 0.168 0.000 2.220 267 G HA2 -0.277 3.688 3.960 0.008 0.000 0.269 267 G HA3 -0.277 3.688 3.960 0.008 0.000 0.269 267 G C 0.738 175.755 174.900 0.195 0.000 0.977 267 G CA 0.174 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 -0.191 122.827 122.820 0.330 0.000 2.425 268 A HA 0.589 4.914 4.320 0.008 0.000 0.242 268 A C 0.547 178.383 177.584 0.421 0.000 1.077 268 A CA 1.064 53.362 52.037 0.435 0.000 0.781 268 A CB 0.381 19.690 19.000 0.515 0.000 1.020 268 A HN 0.798 nan 8.150 nan 0.000 0.494 269 K N 1.238 121.850 120.400 0.352 0.000 2.293 269 K HA 0.386 4.711 4.320 0.008 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 4.610 4.460 0.008 0.000 0.353 270 C C 1.671 176.369 174.990 -0.487 0.000 1.070 270 C CA -0.644 57.732 59.018 -1.069 0.000 1.497 270 C CB -1.002 26.185 27.740 -0.922 0.000 1.951 270 C HN 0.870 nan 8.230 nan 0.000 0.493 271 V N 5.767 125.445 119.914 -0.395 0.000 2.719 271 V HA 0.286 4.411 4.120 0.008 0.000 0.252 271 V C 1.008 176.986 176.094 -0.193 0.000 1.065 271 V CA 1.917 64.042 62.300 -0.291 0.000 1.086 271 V CB -0.091 31.616 31.823 -0.194 0.000 0.700 271 V HN 0.970 nan 8.190 nan 0.000 0.467 272 A N -1.035 121.720 122.820 -0.108 0.000 2.587 272 A HA 0.764 5.089 4.320 0.008 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 0.872 120.740 119.914 -0.078 0.000 2.612 273 V HA 0.655 4.780 4.120 0.008 0.000 0.301 273 V C 0.501 176.544 176.094 -0.084 0.000 1.059 273 V CA -0.067 62.167 62.300 -0.111 0.000 0.886 273 V CB 1.808 33.454 31.823 -0.294 0.000 1.007 273 V HN 1.407 nan 8.190 nan 0.000 0.426 274 G N 2.888 111.668 108.800 -0.035 0.000 2.367 274 G HA2 0.741 4.705 3.960 0.008 0.000 0.314 274 G HA3 0.741 4.705 3.960 0.008 0.000 0.314 274 G C -0.938 173.979 174.900 0.028 0.000 1.130 274 G CA -0.179 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 0.089 120.307 120.200 0.031 0.000 2.367 275 E HA 0.244 4.598 4.350 0.008 0.000 0.273 275 E C 1.340 177.973 176.600 0.055 0.000 0.903 275 E CA -0.336 56.106 56.400 0.069 0.000 0.764 275 E CB 1.983 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 1.501 117.239 115.700 0.063 0.000 2.399 276 S HA -0.285 4.190 4.470 0.008 0.000 0.235 276 S C 1.054 175.680 174.600 0.044 0.000 1.063 276 S CA 2.415 60.645 58.200 0.050 0.000 1.070 276 S CB -0.176 63.057 63.200 0.056 0.000 0.904 276 S HN 0.648 nan 8.310 nan 0.000 0.456 277 D N 0.879 121.311 120.400 0.052 0.000 2.355 277 D HA 0.328 4.972 4.640 0.008 0.000 0.206 277 D C 0.894 177.221 176.300 0.045 0.000 1.010 277 D CA 0.820 54.849 54.000 0.049 0.000 0.875 277 D CB -0.084 40.750 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 4.399 3.960 0.008 0.000 0.291 278 G HA3 0.435 4.399 3.960 0.008 0.000 0.291 278 G C -1.524 173.388 174.900 0.019 0.000 1.450 278 G CA -0.577 44.545 45.100 0.037 0.000 0.790 278 G HN 0.042 nan 8.290 nan 0.000 0.496 279 S N -1.064 114.646 115.700 0.017 0.000 2.681 279 S HA 0.841 5.316 4.470 0.008 0.000 0.299 279 S C -0.334 174.307 174.600 0.068 0.000 1.113 279 S CA -0.463 57.732 58.200 -0.009 0.000 1.013 279 S CB 1.253 64.379 63.200 -0.123 0.000 1.076 279 S HN 0.511 nan 8.310 nan 0.000 0.534 280 I N -0.162 120.451 120.570 0.072 0.000 3.074 280 I HA 0.400 4.575 4.170 0.008 0.000 0.310 280 I C -1.139 175.168 176.117 0.315 0.000 1.153 280 I CA -0.390 60.999 61.300 0.148 0.000 0.993 280 I CB 2.545 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 3.611 124.973 121.300 0.103 0.000 1.262 281 W HA 0.227 4.892 4.660 0.007 0.000 0.190 281 W C 0.087 176.642 176.519 0.060 0.000 0.745 281 W CA -0.302 57.130 57.345 0.144 0.000 0.841 281 W CB 0.322 30.025 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 -0.200 0.000 1.960 282 N HA -0.167 4.578 4.740 0.008 0.000 0.295 282 N C -1.556 173.569 175.510 -0.642 0.000 1.364 282 N CA 0.255 53.069 53.050 -0.393 0.000 0.887 282 N CB 0.913 39.302 38.487 -0.163 0.000 1.226 282 N HN -0.036 nan 8.380 nan 0.000 0.492 283 P HA -0.100 nan 4.420 nan 0.000 0.220 283 P C -0.045 177.038 177.300 -0.361 0.000 1.148 283 P CA 0.995 63.653 63.100 -0.737 0.000 0.803 283 P CB 0.186 31.467 31.700 -0.700 0.000 0.782 284 D N -0.818 119.410 120.400 -0.286 0.000 2.352 284 D HA 0.202 4.847 4.640 0.008 0.000 0.232 284 D C 1.077 177.300 176.300 -0.128 0.000 1.055 284 D CA 0.690 54.593 54.000 -0.161 0.000 0.891 284 D CB -0.597 40.130 40.800 -0.122 0.000 0.897 284 D HN 0.078 nan 8.370 nan 0.000 0.529 285 G N 0.420 109.114 108.800 -0.178 0.000 2.722 285 G HA2 -0.184 3.781 3.960 0.008 0.000 0.686 285 G HA3 -0.184 3.781 3.960 0.008 0.000 0.686 285 G C -0.625 174.231 174.900 -0.073 0.000 1.282 285 G CA -0.864 44.158 45.100 -0.131 0.000 0.817 285 G HN 0.118 nan 8.290 nan 0.000 0.605 286 I N 0.831 121.348 120.570 -0.089 0.000 2.498 286 I HA 0.473 4.648 4.170 0.008 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 5.843 126.207 120.400 -0.060 0.000 2.317 287 D HA 0.330 4.975 4.640 0.008 0.000 0.234 287 D C -1.898 174.253 176.300 -0.248 0.000 1.112 287 D CA -1.820 52.089 54.000 -0.153 0.000 0.840 287 D CB 1.548 42.333 40.800 -0.024 0.000 1.078 287 D HN 0.172 nan 8.370 nan 0.000 0.486 288 P HA -0.242 nan 4.420 nan 0.000 0.216 288 P C 1.054 178.276 177.300 -0.130 0.000 1.154 288 P CA 1.346 64.327 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 4.145 4.320 0.008 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 0.034 nan 8.250 nan 0.000 0.438 290 E N 1.007 121.210 120.200 0.004 0.000 2.095 290 E HA -0.292 4.063 4.350 0.008 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 29.532 29.700 0.259 0.000 0.764 290 E HN 0.349 nan 8.360 nan 0.000 0.462 291 L N 0.814 121.839 121.223 -0.330 0.000 2.012 291 L HA -0.254 4.090 4.340 0.008 0.000 0.210 291 L C 2.667 179.534 176.870 -0.004 0.000 1.073 291 L CA 1.838 56.316 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 4.106 4.350 0.008 0.000 0.194 292 E C 1.752 178.451 176.600 0.165 0.000 0.997 292 E CA 1.942 58.495 56.400 0.256 0.000 0.801 292 E CB -0.214 29.520 29.700 0.056 0.000 0.746 292 E HN 0.477 nan 8.360 nan 0.000 0.450 293 D N -0.297 120.179 120.400 0.125 0.000 2.104 293 D HA -0.201 4.443 4.640 0.008 0.000 0.194 293 D C 1.887 178.282 176.300 0.158 0.000 0.994 293 D CA 1.321 55.389 54.000 0.112 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 4.286 4.527 0.007 0.000 0.298 294 F C 2.367 178.295 175.800 0.213 0.000 1.104 294 F CA 1.718 59.863 58.000 0.242 0.000 1.232 294 F CB -0.038 39.197 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 4.149 4.320 0.008 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 0.162 121.411 121.223 0.043 0.000 2.046 296 L HA -0.152 4.193 4.340 0.008 0.000 0.208 296 L C 2.657 179.463 176.870 -0.106 0.000 1.077 296 L CA 1.630 56.455 54.840 -0.025 0.000 0.747 296 L CB -0.286 41.762 42.059 -0.019 0.000 0.896 296 L HN 0.444 nan 8.230 nan 0.000 0.432 297 Q N -1.481 118.180 119.800 -0.231 0.000 2.319 297 Q HA -0.021 4.324 4.340 0.008 0.000 0.202 297 Q C 0.562 176.196 176.000 -0.610 0.000 0.896 297 Q CA 0.192 55.759 55.803 -0.392 0.000 0.942 297 Q CB 0.430 28.895 28.738 -0.454 0.000 1.083 297 Q HN 0.630 nan 8.270 nan 0.000 0.510 298 H N -2.786 116.129 119.070 -0.258 0.000 3.398 298 H HA 0.212 4.772 4.556 0.008 0.000 0.260 298 H C 0.756 175.997 175.328 -0.145 0.000 1.189 298 H CA 0.198 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 1.804 110.607 108.800 0.005 0.000 2.361 299 G HA2 -0.304 3.661 3.960 0.008 0.000 0.294 299 G HA3 -0.304 3.661 3.960 0.008 0.000 0.294 299 G C 0.220 175.173 174.900 0.087 0.000 1.004 299 G CA 1.433 46.560 45.100 0.045 0.000 0.870 299 G HN 0.567 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 0.397 4.752 4.350 0.008 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 0.467 69.425 68.868 0.149 0.000 1.551 300 T HN 1.005 nan 8.240 nan 0.000 0.489 301 I N 1.126 121.902 120.570 0.342 0.000 3.462 301 I HA 0.492 4.667 4.170 0.008 0.000 0.290 301 I C 0.571 176.906 176.117 0.364 0.000 1.236 301 I CA -0.137 61.382 61.300 0.364 0.000 1.418 301 I CB 0.047 38.014 38.000 -0.055 0.000 1.102 301 I HN 0.400 nan 8.210 nan 0.000 0.441 302 L N 4.240 125.638 121.223 0.292 0.000 2.660 302 L HA 0.124 4.469 4.340 0.008 0.000 0.272 302 L C 1.124 178.151 176.870 0.261 0.000 1.194 302 L CA 1.286 56.247 54.840 0.201 0.000 0.945 302 L CB -0.165 41.976 42.059 0.138 0.000 1.212 302 L HN 0.690 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 3.672 3.960 0.008 0.000 0.211 303 G HA3 -0.293 3.672 3.960 0.008 0.000 0.211 303 G C -0.083 174.706 174.900 -0.185 0.000 1.013 303 G CA -0.656 44.483 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 4.901 4.527 0.008 0.000 0.389 304 F C 0.180 175.647 175.800 -0.555 0.000 1.049 304 F CA -1.550 55.748 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 1.781 64.477 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 -0.782 118.866 120.400 -1.253 0.000 2.726 306 K HA 0.573 4.898 4.320 0.008 0.000 0.209 306 K C -0.022 176.446 176.600 -0.221 0.000 1.082 306 K CA -0.267 55.642 56.287 -0.631 0.000 1.081 306 K CB 1.132 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 4.645 4.320 0.008 0.000 0.298 307 A C -1.480 176.133 177.584 0.048 0.000 1.062 307 A CA -1.054 50.999 52.037 0.028 0.000 0.723 307 A CB 0.814 19.897 19.000 0.138 0.000 1.282 307 A HN 0.203 nan 8.150 nan 0.000 0.400 308 K N 2.071 122.532 120.400 0.102 0.000 2.368 308 K HA 0.329 4.654 4.320 0.008 0.000 0.282 308 K C 0.034 176.725 176.600 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 4.416 125.047 120.570 0.102 0.000 2.849 309 I HA -0.139 4.036 4.170 0.008 0.000 0.288 309 I C 0.217 176.430 176.117 0.160 0.000 1.156 309 I CA 0.169 61.540 61.300 0.118 0.000 1.394 309 I CB -1.712 36.334 38.000 0.077 0.000 1.462 309 I HN 0.481 nan 8.210 nan 0.000 0.587 310 Y N 6.679 127.011 120.300 0.053 0.000 2.397 310 Y HA 0.240 4.794 4.550 0.008 0.000 0.335 310 Y C 0.486 176.369 175.900 -0.028 0.000 1.213 310 Y CA -0.487 57.613 58.100 -0.001 0.000 1.391 310 Y CB 0.628 39.107 38.460 0.032 0.000 1.293 310 Y HN 0.583 nan 8.280 nan 0.000 0.557 311 E N 3.656 124.132 120.200 0.461 0.000 2.279 311 E HA 0.596 4.950 4.350 0.008 0.000 0.252 311 E C -0.626 176.153 176.600 0.298 0.000 0.894 311 E CA -0.039 56.515 56.400 0.257 0.000 0.785 311 E CB 0.679 30.432 29.700 0.089 0.000 1.237 311 E HN 0.868 nan 8.360 nan 0.000 0.418 312 G N 1.677 110.608 108.800 0.220 0.000 2.565 312 G HA2 0.289 4.254 3.960 0.008 0.000 0.142 312 G HA3 0.289 4.254 3.960 0.008 0.000 0.142 312 G C -1.226 173.678 174.900 0.007 0.000 1.181 312 G CA -0.079 45.120 45.100 0.166 0.000 1.066 312 G HN 0.544 nan 8.290 nan 0.000 0.530 313 S N 0.218 115.897 115.700 -0.035 0.000 2.530 313 S HA 0.448 4.923 4.470 0.008 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 0.889 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 5.243 125.695 120.570 -0.198 0.000 2.335 314 I HA -0.121 4.054 4.170 0.008 0.000 0.251 314 I C 1.619 177.674 176.117 -0.102 0.000 1.129 314 I CA 1.437 62.597 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 -0.261 120.936 121.223 -0.044 0.000 2.201 315 L HA -0.164 4.180 4.340 0.008 0.000 0.212 315 L C 1.883 178.768 176.870 0.025 0.000 1.105 315 L CA 1.019 55.863 54.840 0.007 0.000 0.775 315 L CB -0.593 41.486 42.059 0.034 0.000 0.913 315 L HN 0.154 nan 8.230 nan 0.000 0.440 316 E N -0.399 119.809 120.200 0.013 0.000 2.502 316 E HA 0.020 4.375 4.350 0.008 0.000 0.194 316 E C 0.342 176.975 176.600 0.056 0.000 1.062 316 E CA -0.248 56.178 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 1.845 121.780 119.914 0.035 0.000 2.788 317 V HA -0.119 4.006 4.120 0.008 0.000 0.307 317 V C 0.296 176.470 176.094 0.134 0.000 1.069 317 V CA 0.288 62.647 62.300 0.099 0.000 1.173 317 V CB 0.780 32.652 31.823 0.082 0.000 0.925 317 V HN 0.170 nan 8.190 nan 0.000 0.492 318 D N 4.121 124.631 120.400 0.183 0.000 2.344 318 D HA 0.450 5.095 4.640 0.008 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 0.061 40.963 40.800 0.171 0.000 1.067 318 D HN 0.873 nan 8.370 nan 0.000 0.492 319 C N 2.262 121.644 119.300 0.136 0.000 3.283 319 C HA 0.316 4.780 4.460 0.008 0.000 0.359 319 C C 1.006 176.069 174.990 0.122 0.000 1.160 319 C CA -0.978 58.120 59.018 0.133 0.000 1.232 319 C CB 1.232 29.053 27.740 0.137 0.000 1.571 319 C HN 0.519 nan 8.230 nan 0.000 0.522 320 D N 1.152 121.631 120.400 0.131 0.000 2.123 320 D HA -0.083 4.562 4.640 0.008 0.000 0.196 320 D C 0.478 176.843 176.300 0.110 0.000 0.992 320 D CA 1.902 55.970 54.000 0.114 0.000 0.833 320 D CB 0.170 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 4.440 4.170 0.008 0.000 0.292 321 I C -0.792 175.426 176.117 0.167 0.000 1.040 321 I CA -0.974 60.411 61.300 0.142 0.000 1.068 321 I CB 2.537 40.635 38.000 0.162 0.000 1.251 321 I HN -0.229 nan 8.210 nan 0.000 0.424 322 L N 7.160 128.433 121.223 0.082 0.000 2.322 322 L HA 0.628 4.972 4.340 0.008 0.000 0.281 322 L C -0.942 175.961 176.870 0.055 0.000 1.014 322 L CA -0.151 54.736 54.840 0.077 0.000 0.815 322 L CB 1.310 43.380 42.059 0.017 0.000 1.247 322 L HN 0.474 nan 8.230 nan 0.000 0.421 323 I N 6.920 127.546 120.570 0.094 0.000 2.464 323 I HA 0.325 4.499 4.170 0.008 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 1.419 39.471 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 32.691 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 5.018 4.320 0.008 0.000 0.282 325 A C 0.133 177.748 177.584 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 5.145 4.320 0.008 0.000 0.282 326 A C 0.374 177.972 177.584 0.023 0.000 1.117 326 A CA 0.218 52.277 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 1.291 nan 8.150 nan 0.000 0.723 327 S N 0.585 116.290 115.700 0.009 0.000 2.537 327 S HA 0.236 4.711 4.470 0.008 0.000 0.280 327 S C 0.071 174.640 174.600 -0.051 0.000 1.335 327 S CA 0.639 58.824 58.200 -0.024 0.000 1.025 327 S CB -0.376 62.806 63.200 -0.031 0.000 0.836 327 S HN 0.673 nan 8.310 nan 0.000 0.523 328 E N 0.580 120.695 120.200 -0.142 0.000 2.405 328 E HA 0.367 4.722 4.350 0.008 0.000 0.253 328 E C -0.327 176.181 176.600 -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 0.087 120.438 120.400 -0.082 0.000 3.490 329 K HA -0.295 4.029 4.320 0.008 0.000 0.273 329 K C 0.293 176.901 176.600 0.014 0.000 0.916 329 K CA 0.284 56.569 56.287 -0.004 0.000 0.718 329 K CB -0.915 31.561 32.500 -0.041 0.000 1.477 329 K HN 0.385 nan 8.250 nan 0.000 0.452 330 Q N 0.076 119.900 119.800 0.041 0.000 2.226 330 Q HA 0.198 4.543 4.340 0.008 0.000 0.199 330 Q C 0.414 176.464 176.000 0.083 0.000 0.945 330 Q CA 0.836 56.667 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 2.396 123.700 121.223 0.135 0.000 2.375 331 L HA 0.242 4.586 4.340 0.008 0.000 0.276 331 L C 0.230 177.200 176.870 0.166 0.000 1.162 331 L CA -0.468 54.503 54.840 0.219 0.000 0.991 331 L CB -0.126 42.174 42.059 0.403 0.000 1.315 331 L HN 0.186 nan 8.230 nan 0.000 0.431 332 T N -2.198 112.405 114.554 0.082 0.000 2.884 332 T HA 0.171 4.525 4.350 0.008 0.000 0.277 332 T C 1.113 175.791 174.700 -0.036 0.000 0.976 332 T CA -0.781 61.335 62.100 0.027 0.000 0.956 332 T CB 1.570 70.449 68.868 0.020 0.000 1.113 332 T HN 0.476 nan 8.240 nan 0.000 0.554 333 K N 0.045 120.410 120.400 -0.058 0.000 2.211 333 K HA -0.095 4.230 4.320 0.008 0.000 0.204 333 K C 1.648 178.210 176.600 -0.064 0.000 1.047 333 K CA 1.440 57.672 56.287 -0.091 0.000 0.935 333 K CB -0.503 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 1.232 116.913 115.700 -0.031 0.000 2.650 334 S HA 0.003 4.478 4.470 0.008 0.000 0.219 334 S C 0.595 175.195 174.600 -0.000 0.000 0.960 334 S CA 0.507 58.699 58.200 -0.014 0.000 0.925 334 S CB -0.062 63.135 63.200 -0.005 0.000 0.775 334 S HN 0.588 nan 8.310 nan 0.000 0.525 335 N N -0.116 118.588 118.700 0.006 0.000 1.941 335 N HA 0.202 4.946 4.740 0.008 0.000 0.229 335 N C 1.226 176.780 175.510 0.075 0.000 1.397 335 N CA 0.553 53.627 53.050 0.041 0.000 0.824 335 N CB -0.498 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 4.325 4.320 0.008 0.000 0.218 336 A C -0.472 177.150 177.584 0.064 0.000 1.193 336 A CA 1.803 53.820 52.037 -0.033 0.000 0.629 336 A CB -1.724 16.884 19.000 -0.654 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 0.487 177.826 177.300 0.065 0.000 1.162 337 P CA 1.373 64.485 63.100 0.019 0.000 0.759 337 P CB -0.125 31.569 31.700 -0.011 0.000 0.813 338 R N -2.582 117.974 120.500 0.093 0.000 2.534 338 R HA 0.161 4.505 4.340 0.008 0.000 0.438 338 R C 0.946 177.310 176.300 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 0.480 120.491 119.914 0.161 0.000 2.913 339 V HA -0.131 3.993 4.120 0.008 0.000 0.260 339 V C 1.088 177.238 176.094 0.094 0.000 1.098 339 V CA 1.365 63.748 62.300 0.137 0.000 1.121 339 V CB -0.838 31.091 31.823 0.177 0.000 0.714 339 V HN 0.682 nan 8.190 nan 0.000 0.487 340 K N -0.155 120.304 120.400 0.098 0.000 3.003 340 K HA -0.210 4.115 4.320 0.008 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 1.280 nan 8.250 nan 0.000 0.479 341 A N 0.519 123.366 122.820 0.046 0.000 2.371 341 A HA 0.468 4.792 4.320 0.008 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 1.480 20.493 19.000 0.021 0.000 1.239 341 A HN 0.152 nan 8.150 nan 0.000 0.435 342 K N 0.831 121.245 120.400 0.022 0.000 2.155 342 K HA 0.116 4.440 4.320 0.008 0.000 0.203 342 K C 0.060 176.646 176.600 -0.023 0.000 1.052 342 K CA 1.365 57.660 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 1.214 121.767 120.570 -0.028 0.000 2.465 343 I HA 0.278 4.453 4.170 0.008 0.000 0.291 343 I C -0.487 175.574 176.117 -0.094 0.000 1.014 343 I CA -0.626 60.636 61.300 -0.062 0.000 1.093 343 I CB 1.982 39.968 38.000 -0.023 0.000 1.267 343 I HN -0.182 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 4.562 4.170 0.008 0.000 0.286 344 I C 0.257 176.292 176.117 -0.137 0.000 1.007 344 I CA -0.388 60.800 61.300 -0.186 0.000 1.167 344 I CB 1.563 39.353 38.000 -0.350 0.000 1.320 344 I HN 0.615 nan 8.210 nan 0.000 0.458 345 A N 6.174 128.947 122.820 -0.079 0.000 2.506 345 A HA 0.288 4.612 4.320 0.008 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 -0.280 18.697 19.000 -0.039 0.000 1.140 345 A HN 0.719 nan 8.150 nan 0.000 0.538 346 E N 2.414 122.578 120.200 -0.061 0.000 1.774 346 E HA 0.122 4.476 4.350 0.008 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 0.370 30.053 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 3.943 3.960 0.008 0.000 0.216 347 G HA3 -0.021 3.943 3.960 0.008 0.000 0.216 347 G C 0.716 175.623 174.900 0.011 0.000 1.146 347 G CA 0.371 45.465 45.100 -0.009 0.000 0.793 347 G HN 0.493 nan 8.290 nan 0.000 0.537 348 A N 0.028 122.865 122.820 0.029 0.000 2.271 348 A HA 0.536 4.860 4.320 0.008 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 0.391 19.420 19.000 0.048 0.000 1.091 348 A HN 0.208 nan 8.150 nan 0.000 0.493 349 N N 0.177 118.945 118.700 0.114 0.000 2.488 349 N HA 0.313 5.058 4.740 0.008 0.000 0.274 349 N C 0.851 176.528 175.510 0.278 0.000 1.111 349 N CA 1.236 54.402 53.050 0.195 0.000 0.974 349 N CB 1.039 39.670 38.487 0.240 0.000 1.089 349 N HN 1.151 nan 8.380 nan 0.000 0.465 350 G N 3.391 112.394 108.800 0.337 0.000 2.412 350 G HA2 -0.193 3.772 3.960 0.008 0.000 0.297 350 G HA3 -0.193 3.772 3.960 0.008 0.000 0.297 350 G C -1.749 173.316 174.900 0.275 0.000 0.965 350 G CA -0.358 45.008 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 1.758 64.925 63.100 0.113 0.000 0.812 351 P CB 0.355 32.101 31.700 0.077 0.000 0.801 352 T N -2.643 112.027 114.554 0.194 0.000 2.794 352 T HA 0.407 4.762 4.350 0.008 0.000 0.280 352 T C 0.111 175.003 174.700 0.319 0.000 0.987 352 T CA -0.504 61.753 62.100 0.263 0.000 0.993 352 T CB 0.422 69.498 68.868 0.347 0.000 0.939 352 T HN -0.259 nan 8.240 nan 0.000 0.449 353 T N 6.155 120.866 114.554 0.262 0.000 2.898 353 T HA 0.238 4.593 4.350 0.008 0.000 0.301 353 T C -1.385 173.465 174.700 0.249 0.000 1.049 353 T CA -1.011 61.232 62.100 0.239 0.000 1.095 353 T CB 0.919 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 1.049 64.276 63.100 0.211 0.000 0.889 354 P CB 0.156 31.871 31.700 0.024 0.000 0.790 355 Q N -0.740 119.065 119.800 0.008 0.000 2.045 355 Q HA -0.179 4.166 4.340 0.008 0.000 0.206 355 Q C 2.281 178.199 176.000 -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 27.178 28.738 -0.054 0.000 0.911 355 Q HN 0.184 nan 8.270 nan 0.000 0.418 356 A N 1.462 124.180 122.820 -0.169 0.000 1.940 356 A HA -0.220 4.105 4.320 0.008 0.000 0.219 356 A C 1.873 179.070 177.584 -0.645 0.000 1.176 356 A CA 1.792 53.541 52.037 -0.479 0.000 0.631 356 A CB -0.508 18.322 19.000 -0.283 0.000 0.814 356 A HN 0.314 nan 8.150 nan 0.000 0.446 357 D N -0.491 119.845 120.400 -0.108 0.000 2.092 357 D HA -0.181 4.463 4.640 0.008 0.000 0.193 357 D C 1.947 178.245 176.300 -0.003 0.000 0.994 357 D CA 1.621 55.677 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 0.830 121.201 120.400 -0.048 0.000 2.020 358 K HA -0.192 4.133 4.320 0.008 0.000 0.212 358 K C 2.380 178.937 176.600 -0.072 0.000 1.050 358 K CA 1.100 57.362 56.287 -0.042 0.000 0.929 358 K CB -0.255 32.217 32.500 -0.047 0.000 0.714 358 K HN 0.085 nan 8.250 nan 0.000 0.443 359 I N 0.397 120.854 120.570 -0.188 0.000 2.099 359 I HA -0.313 3.861 4.170 0.008 0.000 0.239 359 I C 2.200 178.260 176.117 -0.094 0.000 1.066 359 I CA 1.706 62.885 61.300 -0.200 0.000 1.324 359 I CB -0.418 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 0.454 120.414 119.950 0.016 0.000 2.115 360 F HA -0.306 4.226 4.527 0.007 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 -0.043 121.282 121.223 0.171 0.000 1.994 361 L HA -0.232 4.113 4.340 0.008 0.000 0.208 361 L C 2.428 179.345 176.870 0.078 0.000 1.071 361 L CA 1.583 56.485 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 -0.132 120.099 120.200 0.052 0.000 2.023 362 E HA -0.222 4.132 4.350 0.008 0.000 0.196 362 E C 2.185 178.818 176.600 0.054 0.000 1.003 362 E CA 1.028 57.450 56.400 0.037 0.000 0.809 362 E CB -0.146 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 0.828 121.372 120.500 0.073 0.000 2.355 363 R HA -0.090 4.254 4.340 0.008 0.000 0.219 363 R C 0.372 176.728 176.300 0.094 0.000 1.107 363 R CA 0.444 56.599 56.100 0.091 0.000 1.021 363 R CB -0.685 29.698 30.300 0.137 0.000 0.852 363 R HN 0.349 nan 8.270 nan 0.000 0.475 364 N N 0.459 119.216 118.700 0.096 0.000 2.725 364 N HA -0.170 4.575 4.740 0.008 0.000 0.256 364 N C -1.182 174.381 175.510 0.089 0.000 1.087 364 N CA 0.271 53.371 53.050 0.084 0.000 0.690 364 N CB -0.786 37.738 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 4.537 4.170 0.008 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 39.995 38.000 0.047 0.000 1.285 365 I HN 0.139 nan 8.210 nan 0.000 0.436 366 M N 6.182 125.760 119.600 -0.036 0.000 2.088 366 M HA 0.417 4.902 4.480 0.008 0.000 0.346 366 M C -1.484 174.717 176.300 -0.165 0.000 1.111 366 M CA -0.581 54.672 55.300 -0.078 0.000 1.017 366 M CB 0.947 33.509 32.600 -0.064 0.000 1.568 366 M HN 0.322 nan 8.290 nan 0.000 0.445 367 V N 7.280 127.090 119.914 -0.174 0.000 2.328 367 V HA 0.344 4.468 4.120 0.008 0.000 0.278 367 V C 0.086 176.048 176.094 -0.220 0.000 1.021 367 V CA -0.593 61.582 62.300 -0.208 0.000 0.838 367 V CB 0.984 32.711 31.823 -0.160 0.000 0.999 367 V HN 0.764 nan 8.190 nan 0.000 0.447 368 I N 7.705 128.125 120.570 -0.251 0.000 2.436 368 I HA 0.203 4.377 4.170 0.008 0.000 0.289 368 I C -2.073 173.961 176.117 -0.138 0.000 1.083 368 I CA -1.626 59.500 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 0.316 177.621 177.300 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 4.043 124.444 120.400 0.001 0.000 2.218 370 D HA -0.156 4.489 4.640 0.008 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 -0.560 40.269 40.800 0.049 0.000 0.939 370 D HN 0.259 nan 8.370 nan 0.000 0.481 371 L N -0.583 120.669 121.223 0.049 0.000 2.551 371 L HA -0.167 4.177 4.340 0.008 0.000 0.230 371 L C 1.249 178.163 176.870 0.074 0.000 1.163 371 L CA 1.410 56.275 54.840 0.042 0.000 0.826 371 L CB -0.326 41.746 42.059 0.022 0.000 0.943 371 L HN 0.177 nan 8.230 nan 0.000 0.452 372 Y N -2.380 117.896 120.300 -0.041 0.000 2.728 372 Y HA 0.076 4.630 4.550 0.008 0.000 0.267 372 Y C 1.891 177.779 175.900 -0.020 0.000 1.169 372 Y CA -0.085 57.996 58.100 -0.032 0.000 1.168 372 Y CB -0.237 38.209 38.460 -0.023 0.000 1.370 372 Y HN -0.166 nan 8.280 nan 0.000 0.482 373 L N 1.988 122.971 121.223 -0.401 0.000 2.046 373 L HA -0.191 4.153 4.340 0.008 0.000 0.208 373 L C 0.437 177.131 176.870 -0.293 0.000 1.077 373 L CA 2.776 57.355 54.840 -0.435 0.000 0.747 373 L CB -0.769 41.183 42.059 -0.179 0.000 0.896 373 L HN 0.659 nan 8.230 nan 0.000 0.432 374 N N -0.874 117.723 118.700 -0.172 0.000 2.295 374 N HA 0.092 4.836 4.740 0.008 0.000 0.221 374 N C 1.049 176.492 175.510 -0.112 0.000 1.129 374 N CA 0.592 53.574 53.050 -0.114 0.000 0.836 374 N CB 0.204 38.660 38.487 -0.050 0.000 1.040 374 N HN 0.119 nan 8.380 nan 0.000 0.494 375 A N 0.061 122.784 122.820 -0.161 0.000 2.209 375 A HA 0.187 4.512 4.320 0.008 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 -0.461 108.257 108.800 -0.137 0.000 2.471 376 G HA2 0.087 4.051 3.960 0.008 0.000 0.219 376 G HA3 0.087 4.051 3.960 0.008 0.000 0.219 376 G C 1.309 176.141 174.900 -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 0.815 109.558 108.800 -0.094 0.000 2.395 377 G HA2 -0.077 3.888 3.960 0.008 0.000 0.214 377 G HA3 -0.077 3.888 3.960 0.008 0.000 0.214 377 G C 1.875 176.730 174.900 -0.074 0.000 1.177 377 G CA 1.551 46.605 45.100 -0.078 0.000 0.794 377 G HN 0.549 nan 8.290 nan 0.000 0.532 378 V N -0.688 119.190 119.914 -0.058 0.000 2.626 378 V HA -0.087 4.038 4.120 0.008 0.000 0.252 378 V C 2.668 178.716 176.094 -0.077 0.000 1.067 378 V CA 2.278 64.568 62.300 -0.017 0.000 1.081 378 V CB -1.331 30.498 31.823 0.011 0.000 0.686 378 V HN 0.248 nan 8.190 nan 0.000 0.468 379 T N 1.286 115.719 114.554 -0.201 0.000 2.668 379 T HA -0.120 4.235 4.350 0.008 0.000 0.262 379 T C 2.019 176.231 174.700 -0.813 0.000 1.045 379 T CA 1.988 63.834 62.100 -0.424 0.000 1.152 379 T CB -0.435 68.214 68.868 -0.365 0.000 0.864 379 T HN 0.371 nan 8.240 nan 0.000 0.419 380 V N 1.384 120.951 119.914 -0.578 0.000 2.490 380 V HA -0.142 3.983 4.120 0.008 0.000 0.250 380 V C 2.689 178.669 176.094 -0.190 0.000 1.061 380 V CA 1.583 63.617 62.300 -0.444 0.000 1.064 380 V CB -0.793 30.940 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 -0.166 4.309 4.470 0.008 0.000 0.231 381 S C 1.856 176.554 174.600 0.163 0.000 1.014 381 S CA 1.201 59.419 58.200 0.030 0.000 0.965 381 S CB -0.317 62.913 63.200 0.049 0.000 0.785 381 S HN 0.738 nan 8.310 nan 0.000 0.495 382 Y N 1.144 121.446 120.300 0.003 0.000 2.263 382 Y HA 0.003 4.558 4.550 0.008 0.000 0.292 382 Y C 1.395 177.452 175.900 0.262 0.000 1.130 382 Y CA 1.079 59.271 58.100 0.153 0.000 1.179 382 Y CB -0.512 37.900 38.460 -0.080 0.000 0.998 382 Y HN 0.248 nan 8.280 nan 0.000 0.532 383 F N 0.566 120.497 119.950 -0.031 0.000 2.604 383 F HA -0.060 4.471 4.527 0.007 0.000 0.298 383 F C 2.469 178.223 175.800 -0.076 0.000 1.131 383 F CA 0.938 58.862 58.000 -0.125 0.000 1.457 383 F CB -1.125 37.853 39.000 -0.036 0.000 1.095 383 F HN 0.269 nan 8.300 nan 0.000 0.574 384 Q N 0.178 120.059 119.800 0.134 0.000 2.165 384 Q HA -0.047 4.297 4.340 0.008 0.000 0.197 384 Q C 2.417 178.439 176.000 0.038 0.000 0.952 384 Q CA 0.585 56.429 55.803 0.069 0.000 0.848 384 Q CB 0.055 28.818 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 3.908 4.170 0.008 0.000 0.242 385 I C 1.791 177.911 176.117 0.004 0.000 1.088 385 I CA 0.818 62.152 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 1.354 122.549 121.223 -0.048 0.000 2.013 386 L HA -0.298 4.047 4.340 0.008 0.000 0.212 386 L C 2.523 179.346 176.870 -0.079 0.000 1.073 386 L CA 1.987 56.758 54.840 -0.116 0.000 0.753 386 L CB -1.184 40.721 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 4.116 4.320 0.008 0.000 0.209 387 K C 1.927 178.460 176.600 -0.111 0.000 1.048 387 K CA 1.673 57.934 56.287 -0.042 0.000 0.927 387 K CB -0.054 32.451 32.500 0.009 0.000 0.712 387 K HN 0.303 nan 8.250 nan 0.000 0.441 388 N N 1.050 119.679 118.700 -0.118 0.000 2.104 388 N HA -0.158 4.586 4.740 0.008 0.000 0.190 388 N C 1.813 177.063 175.510 -0.434 0.000 1.024 388 N CA 1.193 54.118 53.050 -0.208 0.000 0.853 388 N CB -0.266 38.162 38.487 -0.099 0.000 1.008 388 N HN 0.232 nan 8.380 nan 0.000 0.424 389 L N 0.776 121.842 121.223 -0.261 0.000 2.017 389 L HA -0.116 4.229 4.340 0.008 0.000 0.208 389 L C 1.599 178.314 176.870 -0.259 0.000 1.073 389 L CA 1.066 55.765 54.840 -0.236 0.000 0.745 389 L CB -0.632 41.386 42.059 -0.069 0.000 0.894 389 L HN 0.178 nan 8.230 nan 0.000 0.432 390 N N -0.305 118.296 118.700 -0.165 0.000 2.364 390 N HA -0.193 4.552 4.740 0.008 0.000 0.183 390 N C 0.413 175.920 175.510 -0.004 0.000 1.022 390 N CA 0.883 53.888 53.050 -0.074 0.000 0.883 390 N CB -0.359 38.075 38.487 -0.089 0.000 0.965 390 N HN 0.431 nan 8.380 nan 0.000 0.438 391 H N -2.609 116.442 119.070 -0.031 0.000 3.047 391 H HA -0.127 4.434 4.556 0.008 0.000 0.263 391 H C -0.801 174.501 175.328 -0.044 0.000 1.168 391 H CA 0.754 56.782 56.048 -0.034 0.000 1.152 391 H CB -1.612 28.132 29.762 -0.030 0.000 1.278 391 H HN 0.020 nan 8.280 nan 0.000 0.339 392 V N -1.292 118.626 119.914 0.007 0.000 2.808 392 V HA 0.502 4.626 4.120 0.008 0.000 0.308 392 V C 0.296 176.370 176.094 -0.035 0.000 1.099 392 V CA -0.664 61.622 62.300 -0.024 0.000 0.920 392 V CB 2.342 34.118 31.823 -0.078 0.000 1.014 392 V HN 0.259 nan 8.190 nan 0.000 0.425 393 S N 2.338 118.037 115.700 -0.001 0.000 2.549 393 S HA 0.459 4.934 4.470 0.008 0.000 0.279 393 S C -0.425 174.190 174.600 0.026 0.000 1.321 393 S CA -0.389 57.839 58.200 0.047 0.000 1.054 393 S CB 0.113 63.363 63.200 0.084 0.000 0.899 393 S HN 0.688 nan 8.310 nan 0.000 0.497 394 Y N 2.359 122.632 120.300 -0.045 0.000 2.810 394 Y HA 0.268 4.822 4.550 0.007 0.000 0.332 394 Y C 1.667 177.443 175.900 -0.207 0.000 1.243 394 Y CA 2.004 60.037 58.100 -0.113 0.000 1.537 394 Y CB -0.124 38.282 38.460 -0.089 0.000 1.265 394 Y HN 1.135 nan 8.280 nan 0.000 0.572 395 G N 3.407 111.948 108.800 -0.431 0.000 2.527 395 G HA2 -0.456 3.509 3.960 0.008 0.000 0.218 395 G HA3 -0.456 3.509 3.960 0.008 0.000 0.218 395 G C 1.243 175.399 174.900 -1.241 0.000 1.177 395 G CA 0.617 44.948 45.100 -1.281 0.000 0.695 395 G HN 0.750 nan 8.290 nan 0.000 0.517 396 R N 1.417 121.667 120.500 -0.417 0.000 2.234 396 R HA -0.118 4.227 4.340 0.008 0.000 0.262 396 R C 2.363 178.609 176.300 -0.091 0.000 1.150 396 R CA 2.884 58.969 56.100 -0.026 0.000 0.981 396 R CB -1.027 29.296 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 4.368 4.340 0.008 0.000 0.210 397 L C 2.189 178.977 176.870 -0.137 0.000 1.104 397 L CA 1.521 56.273 54.840 -0.146 0.000 0.804 397 L CB -0.287 41.675 42.059 -0.162 0.000 0.937 397 L HN 0.604 nan 8.230 nan 0.000 0.450 398 T N -4.706 109.706 114.554 -0.237 0.000 3.018 398 T HA 0.042 4.397 4.350 0.008 0.000 0.246 398 T C 1.672 176.362 174.700 -0.017 0.000 1.026 398 T CA -0.107 61.919 62.100 -0.123 0.000 1.081 398 T CB -0.496 68.290 68.868 -0.137 0.000 0.970 398 T HN 0.064 nan 8.240 nan 0.000 0.475 399 F N 2.437 122.398 119.950 0.018 0.000 2.068 399 F HA -0.319 4.212 4.527 0.008 0.000 0.289 399 F C 2.685 178.476 175.800 -0.016 0.000 1.089 399 F CA 2.165 60.162 58.000 -0.005 0.000 1.263 399 F CB -0.330 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 -0.624 119.905 120.400 0.216 0.000 1.985 400 K HA -0.255 4.070 4.320 0.008 0.000 0.210 400 K C 2.112 178.762 176.600 0.084 0.000 1.047 400 K CA 1.710 58.067 56.287 0.117 0.000 0.932 400 K CB -0.673 31.895 32.500 0.112 0.000 0.716 400 K HN 0.263 nan 8.250 nan 0.000 0.439 401 Y N 2.180 122.494 120.300 0.023 0.000 2.081 401 Y HA -0.281 4.273 4.550 0.008 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 38.295 38.460 -0.005 0.000 0.970 401 Y HN 0.218 nan 8.280 nan 0.000 0.498 402 E N 0.247 120.498 120.200 0.085 0.000 2.065 402 E HA -0.311 4.044 4.350 0.008 0.000 0.201 402 E C 2.405 178.929 176.600 -0.126 0.000 1.016 402 E CA 1.732 58.136 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 0.563 120.974 120.500 -0.149 0.000 2.075 403 R HA -0.153 4.192 4.340 0.008 0.000 0.230 403 R C 1.869 177.929 176.300 -0.400 0.000 1.140 403 R CA 1.910 57.809 56.100 -0.337 0.000 0.928 403 R CB -0.200 29.930 30.300 -0.284 0.000 0.834 403 R HN 0.045 nan 8.270 nan 0.000 0.429 404 D N 0.201 120.465 120.400 -0.227 0.000 2.177 404 D HA -0.198 4.447 4.640 0.008 0.000 0.189 404 D C 1.947 178.216 176.300 -0.052 0.000 1.002 404 D CA 1.723 55.649 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 -0.086 115.511 115.700 -0.172 0.000 2.372 405 S HA -0.226 4.248 4.470 0.008 0.000 0.227 405 S C 1.760 176.362 174.600 0.003 0.000 1.044 405 S CA 1.405 59.535 58.200 -0.116 0.000 1.050 405 S CB -0.442 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 -0.944 117.710 118.700 -0.076 0.000 2.061 406 N HA -0.157 4.587 4.740 0.008 0.000 0.193 406 N C 1.676 177.248 175.510 0.103 0.000 1.030 406 N CA 1.741 54.794 53.050 0.004 0.000 0.856 406 N CB -0.242 38.190 38.487 -0.093 0.000 1.023 406 N HN 0.542 nan 8.380 nan 0.000 0.424 407 Y N -0.034 120.263 120.300 -0.004 0.000 2.128 407 Y HA -0.261 4.293 4.550 0.008 0.000 0.284 407 Y C 2.416 178.278 175.900 -0.064 0.000 1.154 407 Y CA 1.050 59.116 58.100 -0.056 0.000 1.149 407 Y CB -0.294 38.075 38.460 -0.153 0.000 0.976 407 Y HN 0.285 nan 8.280 nan 0.000 0.505 408 H N -0.443 118.706 119.070 0.132 0.000 2.319 408 H HA -0.238 4.322 4.556 0.008 0.000 0.299 408 H C 2.216 177.572 175.328 0.046 0.000 1.092 408 H CA 1.808 57.891 56.048 0.057 0.000 1.302 408 H CB -0.368 29.398 29.762 0.005 0.000 1.373 408 H HN 0.262 nan 8.280 nan 0.000 0.497 409 L N 0.291 121.619 121.223 0.174 0.000 1.990 409 L HA -0.232 4.112 4.340 0.008 0.000 0.213 409 L C 1.950 178.867 176.870 0.078 0.000 1.072 409 L CA 1.415 56.316 54.840 0.102 0.000 0.755 409 L CB -0.323 41.787 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 4.068 4.340 0.008 0.000 0.209 410 L C 2.656 179.550 176.870 0.039 0.000 1.071 410 L CA 1.697 56.577 54.840 0.066 0.000 0.746 410 L CB -0.578 41.550 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 4.289 4.480 0.008 0.000 0.261 411 M C 2.132 178.447 176.300 0.025 0.000 1.067 411 M CA 1.542 56.856 55.300 0.024 0.000 1.074 411 M CB -0.336 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 -0.596 115.127 115.700 0.038 0.000 2.325 412 S HA -0.130 4.344 4.470 0.008 0.000 0.213 412 S C 1.903 176.498 174.600 -0.010 0.000 1.031 412 S CA 1.503 59.715 58.200 0.021 0.000 0.984 412 S CB -1.120 62.095 63.200 0.025 0.000 0.939 412 S HN 0.593 nan 8.310 nan 0.000 0.438 413 V N 1.929 121.832 119.914 -0.018 0.000 2.317 413 V HA -0.343 3.781 4.120 0.008 0.000 0.251 413 V C 2.162 178.216 176.094 -0.066 0.000 1.065 413 V CA 2.678 64.950 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 0.208 119.978 119.800 -0.050 0.000 1.895 414 Q HA -0.306 4.038 4.340 0.008 0.000 0.217 414 Q C 2.333 178.292 176.000 -0.068 0.000 1.003 414 Q CA 2.848 58.614 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 4.118 4.350 0.008 0.000 0.199 415 E C 2.183 178.752 176.600 -0.052 0.000 1.005 415 E CA 1.386 57.764 56.400 -0.037 0.000 0.810 415 E CB -0.091 29.600 29.700 -0.015 0.000 0.736 415 E HN 0.308 nan 8.360 nan 0.000 0.460 416 S N 0.714 116.379 115.700 -0.058 0.000 2.365 416 S HA -0.180 4.295 4.470 0.008 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 -0.241 62.919 63.200 -0.067 0.000 0.887 416 S HN 0.216 nan 8.310 nan 0.000 0.447 417 L N 1.312 122.422 121.223 -0.188 0.000 2.027 417 L HA -0.116 4.228 4.340 0.008 0.000 0.206 417 L C 2.641 179.334 176.870 -0.295 0.000 1.074 417 L CA 1.284 55.908 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 0.284 120.396 120.200 -0.146 0.000 2.038 418 E HA -0.286 4.068 4.350 0.008 0.000 0.195 418 E C 2.234 178.832 176.600 -0.004 0.000 1.000 418 E CA 1.145 57.511 56.400 -0.056 0.000 0.803 418 E CB -0.325 29.352 29.700 -0.038 0.000 0.750 418 E HN 0.363 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 4.106 4.340 0.008 0.000 0.247 419 R C 2.162 178.498 176.300 0.061 0.000 1.151 419 R CA 1.923 58.033 56.100 0.017 0.000 0.971 419 R CB -0.005 30.297 30.300 0.004 0.000 0.866 419 R HN -0.071 nan 8.270 nan 0.000 0.447 420 K N 0.146 120.590 120.400 0.073 0.000 1.991 420 K HA -0.026 4.299 4.320 0.008 0.000 0.208 420 K C 1.119 177.960 176.600 0.402 0.000 1.038 420 K CA 1.412 57.829 56.287 0.218 0.000 0.943 420 K CB -0.236 32.425 32.500 0.268 0.000 0.736 420 K HN 0.174 nan 8.250 nan 0.000 0.440 421 F N 1.819 121.785 119.950 0.026 0.000 2.743 421 F HA 0.106 4.637 4.527 0.008 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 1.871 110.793 108.800 0.204 0.000 3.475 422 G HA2 -0.431 3.534 3.960 0.008 0.000 0.670 422 G HA3 -0.431 3.534 3.960 0.008 0.000 0.670 422 G C 1.328 176.280 174.900 0.087 0.000 0.911 422 G CA 1.022 46.192 45.100 0.115 0.000 0.746 422 G HN 0.286 nan 8.290 nan 0.000 1.236 423 K N -0.299 120.149 120.400 0.079 0.000 2.288 423 K HA 0.044 4.369 4.320 0.008 0.000 0.201 423 K C 2.149 178.790 176.600 0.069 0.000 1.048 423 K CA 1.487 57.809 56.287 0.059 0.000 0.956 423 K CB -0.418 32.113 32.500 0.052 0.000 0.746 423 K HN 0.695 nan 8.250 nan 0.000 0.461 424 H N -0.878 118.220 119.070 0.047 0.000 2.299 424 H HA -0.061 4.499 4.556 0.008 0.000 0.302 424 H C 1.796 177.164 175.328 0.067 0.000 1.078 424 H CA 1.735 57.808 56.048 0.042 0.000 1.323 424 H CB -0.022 29.755 29.762 0.026 0.000 1.381 424 H HN 0.220 nan 8.280 nan 0.000 0.498 425 G N -0.312 108.389 108.800 -0.165 0.000 2.440 425 G HA2 -0.191 3.774 3.960 0.008 0.000 0.218 425 G HA3 -0.191 3.774 3.960 0.008 0.000 0.218 425 G C 1.523 176.347 174.900 -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 -0.787 107.981 108.800 -0.054 0.000 4.297 426 G HA2 -0.354 3.611 3.960 0.008 0.000 0.359 426 G HA3 -0.354 3.611 3.960 0.008 0.000 0.359 426 G C 0.571 175.448 174.900 -0.038 0.000 1.454 426 G CA 1.346 46.425 45.100 -0.036 0.000 1.272 426 G HN 1.054 nan 8.290 nan 0.000 0.797 427 T N 2.201 116.723 114.554 -0.054 0.000 2.892 427 T HA 0.541 4.896 4.350 0.008 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 69.753 68.868 -0.039 0.000 0.981 427 T HN 0.737 nan 8.240 nan 0.000 0.457 428 I N 2.916 123.451 120.570 -0.057 0.000 2.361 428 I HA 0.429 4.604 4.170 0.008 0.000 0.282 428 I C -2.951 173.134 176.117 -0.054 0.000 1.075 428 I CA -3.591 57.674 61.300 -0.058 0.000 1.205 428 I CB 0.023 37.978 38.000 -0.075 0.000 1.406 428 I HN 0.173 nan 8.210 nan 0.000 0.481 429 P HA 0.322 nan 4.420 nan 0.000 0.276 429 P C -0.471 176.804 177.300 -0.040 0.000 1.230 429 P CA -0.158 62.915 63.100 -0.045 0.000 0.776 429 P CB 1.024 32.699 31.700 -0.042 0.000 0.888 430 I N 4.220 124.766 120.570 -0.039 0.000 2.330 430 I HA 0.306 4.480 4.170 0.008 0.000 0.289 430 I C -0.169 175.940 176.117 -0.012 0.000 1.001 430 I CA -0.649 60.634 61.300 -0.028 0.000 1.193 430 I CB 1.172 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 7.840 127.757 119.914 0.004 0.000 2.588 431 V HA 0.453 4.578 4.120 0.008 0.000 0.304 431 V C -2.047 174.102 176.094 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 0.129 nan 4.420 nan 0.000 0.268 432 P C 0.291 177.712 177.300 0.202 0.000 1.205 432 P CA 0.162 63.458 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 -0.417 114.247 114.554 0.184 0.000 2.619 433 T HA 0.178 4.532 4.350 0.008 0.000 0.330 433 T C 1.513 176.288 174.700 0.126 0.000 1.037 433 T CA 0.253 62.425 62.100 0.120 0.000 1.005 433 T CB -0.048 68.882 68.868 0.103 0.000 1.084 433 T HN 0.420 nan 8.240 nan 0.000 0.521 434 A N 0.649 123.520 122.820 0.084 0.000 1.858 434 A HA -0.028 4.296 4.320 0.008 0.000 0.216 434 A C 2.273 179.901 177.584 0.074 0.000 1.190 434 A CA 1.886 53.961 52.037 0.064 0.000 0.617 434 A CB -1.293 17.733 19.000 0.044 0.000 0.827 434 A HN 0.921 nan 8.150 nan 0.000 0.443 435 E N -0.714 119.540 120.200 0.090 0.000 2.033 435 E HA -0.199 4.156 4.350 0.008 0.000 0.199 435 E C 1.665 178.346 176.600 0.136 0.000 1.011 435 E CA 1.526 57.985 56.400 0.099 0.000 0.815 435 E CB -0.622 29.139 29.700 0.103 0.000 0.755 435 E HN 0.591 nan 8.360 nan 0.000 0.451 436 F N 1.460 121.425 119.950 0.024 0.000 2.250 436 F HA -0.204 4.327 4.527 0.007 0.000 0.301 436 F C 2.198 178.016 175.800 0.030 0.000 1.077 436 F CA 1.289 59.304 58.000 0.025 0.000 1.348 436 F CB -0.062 38.955 39.000 0.028 0.000 1.040 436 F HN -0.020 nan 8.300 nan 0.000 0.509 437 Q N 0.229 120.050 119.800 0.034 0.000 2.061 437 Q HA -0.234 4.111 4.340 0.008 0.000 0.204 437 Q C 1.061 176.988 176.000 -0.122 0.000 0.984 437 Q CA 1.850 57.628 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 0.405 nan 8.270 nan 0.000 0.421 438 D N -0.485 119.871 120.400 -0.072 0.000 2.504 438 D HA 0.027 4.672 4.640 0.008 0.000 0.243 438 D C 0.452 176.690 176.300 -0.104 0.000 1.203 438 D CA 0.191 54.146 54.000 -0.074 0.000 0.847 438 D CB -0.055 40.729 40.800 -0.027 0.000 0.973 438 D HN 0.084 nan 8.370 nan 0.000 0.490 439 R N -0.858 119.513 120.500 -0.216 0.000 2.471 439 R HA 0.118 4.463 4.340 0.008 0.000 0.326 439 R C 1.305 177.342 176.300 -0.438 0.000 0.875 439 R CA -0.135 55.824 56.100 -0.235 0.000 1.102 439 R CB 0.106 30.313 30.300 -0.155 0.000 1.749 439 R HN 0.101 nan 8.270 nan 0.000 0.487 440 I N 0.907 121.132 120.570 -0.575 0.000 2.454 440 I HA -0.118 4.057 4.170 0.008 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 -0.658 0.000 1.433 440 I CB 0.285 37.959 38.000 -0.543 0.000 1.082 440 I HN -0.059 nan 8.210 nan 0.000 0.432 441 S N 0.583 116.162 115.700 -0.202 0.000 2.556 441 S HA 0.477 4.952 4.470 0.008 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 -0.561 62.640 63.200 0.001 0.000 0.790 441 S HN 0.826 nan 8.310 nan 0.000 0.504 442 G N 1.322 110.141 108.800 0.031 0.000 2.756 442 G HA2 0.119 4.083 3.960 0.008 0.000 0.678 442 G HA3 0.119 4.083 3.960 0.008 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 0.041 122.915 122.820 0.089 0.000 2.445 443 A HA 0.763 5.088 4.320 0.008 0.000 0.242 443 A C 1.100 178.780 177.584 0.159 0.000 1.075 443 A CA 1.257 53.320 52.037 0.044 0.000 0.777 443 A CB 0.224 19.151 19.000 -0.121 0.000 1.013 443 A HN 2.477 nan 8.150 nan 0.000 0.493 444 S N 0.100 115.874 115.700 0.123 0.000 2.739 444 S HA 0.392 4.867 4.470 0.008 0.000 0.306 444 S C 0.882 175.475 174.600 -0.012 0.000 1.115 444 S CA 0.123 58.471 58.200 0.246 0.000 0.985 444 S CB 1.185 64.498 63.200 0.189 0.000 1.133 444 S HN 0.847 nan 8.310 nan 0.000 0.541 445 E N 1.343 121.583 120.200 0.067 0.000 2.114 445 E HA -0.312 4.043 4.350 0.008 0.000 0.199 445 E C 1.810 178.336 176.600 -0.124 0.000 1.008 445 E CA 1.931 58.322 56.400 -0.014 0.000 0.810 445 E CB -0.331 29.426 29.700 0.094 0.000 0.739 445 E HN 0.771 nan 8.360 nan 0.000 0.456 446 K N -0.142 120.174 120.400 -0.140 0.000 2.097 446 K HA -0.154 4.170 4.320 0.008 0.000 0.205 446 K C 1.484 177.895 176.600 -0.315 0.000 1.050 446 K CA 1.617 57.743 56.287 -0.268 0.000 0.938 446 K CB -0.076 32.319 32.500 -0.176 0.000 0.718 446 K HN 0.024 nan 8.250 nan 0.000 0.442 447 D N 1.570 121.881 120.400 -0.149 0.000 2.084 447 D HA -0.102 4.542 4.640 0.008 0.000 0.194 447 D C 2.057 178.265 176.300 -0.153 0.000 0.990 447 D CA 0.951 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 0.799 121.179 120.570 -0.317 0.000 2.163 448 I HA -0.211 3.964 4.170 0.008 0.000 0.243 448 I C 2.453 178.417 176.117 -0.255 0.000 1.085 448 I CA 0.785 61.834 61.300 -0.419 0.000 1.347 448 I CB -0.977 36.541 38.000 -0.803 0.000 1.044 448 I HN -0.064 nan 8.210 nan 0.000 0.408 449 V N 0.768 120.583 119.914 -0.165 0.000 2.220 449 V HA -0.328 3.796 4.120 0.008 0.000 0.246 449 V C 2.407 178.602 176.094 0.169 0.000 1.049 449 V CA 2.131 64.483 62.300 0.087 0.000 1.003 449 V CB -1.111 30.709 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 4.374 4.556 0.007 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 -0.362 29.442 29.762 0.069 0.000 1.363 450 H HN 0.461 nan 8.280 nan 0.000 0.489 451 S N 0.366 116.188 115.700 0.203 0.000 2.374 451 S HA -0.198 4.277 4.470 0.008 0.000 0.227 451 S C 2.424 177.113 174.600 0.148 0.000 1.037 451 S CA 1.535 59.809 58.200 0.123 0.000 1.024 451 S CB -0.907 62.316 63.200 0.037 0.000 0.861 451 S HN 0.560 nan 8.310 nan 0.000 0.456 452 G N 1.473 110.353 108.800 0.132 0.000 2.421 452 G HA2 -0.113 3.851 3.960 0.008 0.000 0.216 452 G HA3 -0.113 3.851 3.960 0.008 0.000 0.216 452 G C 1.422 176.575 174.900 0.422 0.000 1.171 452 G CA 1.032 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 1.491 122.988 121.223 0.457 0.000 2.017 453 L HA 0.150 4.495 4.340 0.008 0.000 0.208 453 L C 3.029 180.034 176.870 0.225 0.000 1.073 453 L CA 2.263 57.301 54.840 0.330 0.000 0.745 453 L CB -0.852 41.369 42.059 0.270 0.000 0.894 453 L HN 0.234 nan 8.230 nan 0.000 0.432 454 A N -0.960 121.974 122.820 0.190 0.000 1.892 454 A HA -0.322 4.003 4.320 0.008 0.000 0.218 454 A C 2.339 179.926 177.584 0.006 0.000 1.188 454 A CA 2.126 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 1.750 122.057 120.300 0.012 0.000 2.200 455 Y HA -0.177 4.378 4.550 0.008 0.000 0.290 455 Y C 2.768 178.700 175.900 0.054 0.000 1.137 455 Y CA 2.359 60.473 58.100 0.023 0.000 1.163 455 Y CB -0.973 37.508 38.460 0.034 0.000 0.988 455 Y HN 0.419 nan 8.280 nan 0.000 0.518 456 T N -2.102 112.323 114.554 -0.215 0.000 2.857 456 T HA -0.139 4.216 4.350 0.008 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 1.271 120.870 119.600 -0.001 0.000 2.132 457 M HA 0.050 4.535 4.480 0.008 0.000 0.263 457 M C 2.502 178.891 176.300 0.148 0.000 1.065 457 M CA 1.479 56.841 55.300 0.104 0.000 1.122 457 M CB -0.977 31.684 32.600 0.102 0.000 1.365 457 M HN 0.482 nan 8.290 nan 0.000 0.411 458 E N 0.379 120.589 120.200 0.018 0.000 2.150 458 E HA -0.216 4.139 4.350 0.008 0.000 0.193 458 E C 2.106 178.676 176.600 -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 0.084 120.525 120.500 -0.099 0.000 2.062 459 R HA -0.038 4.307 4.340 0.008 0.000 0.229 459 R C 2.417 178.657 176.300 -0.100 0.000 1.128 459 R CA 1.703 57.727 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 0.567 116.233 115.700 -0.056 0.000 2.442 460 S HA -0.086 4.389 4.470 0.008 0.000 0.236 460 S C 1.827 176.299 174.600 -0.214 0.000 1.007 460 S CA 0.890 59.064 58.200 -0.043 0.000 0.965 460 S CB -0.032 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 2.405 125.082 122.820 -0.239 0.000 1.841 461 A HA -0.076 4.249 4.320 0.008 0.000 0.214 461 A C 2.154 179.518 177.584 -0.366 0.000 1.195 461 A CA 1.218 52.980 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 -0.651 119.696 120.500 -0.254 0.000 2.117 462 R HA -0.204 4.141 4.340 0.008 0.000 0.243 462 R C 2.558 178.784 176.300 -0.124 0.000 1.143 462 R CA 1.661 57.653 56.100 -0.180 0.000 0.968 462 R CB -0.361 29.872 30.300 -0.111 0.000 0.863 462 R HN 0.793 nan 8.270 nan 0.000 0.444 463 Q N 0.928 120.659 119.800 -0.115 0.000 2.096 463 Q HA -0.192 4.152 4.340 0.008 0.000 0.204 463 Q C 2.005 177.965 176.000 -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 3.874 4.170 0.008 0.000 0.245 464 I C 2.503 178.618 176.117 -0.004 0.000 1.102 464 I CA 0.969 62.225 61.300 -0.074 0.000 1.385 464 I CB -0.224 37.704 38.000 -0.120 0.000 1.064 464 I HN 0.308 nan 8.210 nan 0.000 0.414 465 M N 0.155 119.731 119.600 -0.039 0.000 2.059 465 M HA -0.218 4.266 4.480 0.008 0.000 0.259 465 M C 2.511 178.851 176.300 0.067 0.000 1.072 465 M CA 1.978 57.304 55.300 0.043 0.000 1.117 465 M CB -0.408 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 -0.146 4.198 4.340 0.008 0.000 0.246 466 R C 2.137 178.464 176.300 0.045 0.000 1.146 466 R CA 2.138 58.248 56.100 0.017 0.000 0.962 466 R CB -0.947 29.352 30.300 -0.002 0.000 0.863 466 R HN 0.405 nan 8.270 nan 0.000 0.442 467 T N 0.205 114.805 114.554 0.076 0.000 2.777 467 T HA -0.072 4.282 4.350 0.008 0.000 0.266 467 T C 1.907 176.733 174.700 0.210 0.000 1.040 467 T CA 1.222 63.421 62.100 0.165 0.000 1.141 467 T CB -0.269 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 0.828 123.739 122.820 0.151 0.000 1.978 468 A HA -0.067 4.257 4.320 0.008 0.000 0.220 468 A C 2.238 179.916 177.584 0.156 0.000 1.170 468 A CA 1.528 53.667 52.037 0.171 0.000 0.636 468 A CB -0.598 18.530 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 4.446 4.480 0.008 0.000 0.258 469 M C 2.161 178.446 176.300 -0.024 0.000 1.083 469 M CA 2.031 57.354 55.300 0.039 0.000 1.128 469 M CB -0.263 32.343 32.600 0.011 0.000 1.301 469 M HN 0.385 nan 8.290 nan 0.000 0.417 470 K N -0.599 119.741 120.400 -0.099 0.000 2.207 470 K HA -0.253 4.072 4.320 0.008 0.000 0.208 470 K C 0.729 177.040 176.600 -0.482 0.000 1.046 470 K CA 1.965 58.058 56.287 -0.323 0.000 0.929 470 K CB -0.169 32.063 32.500 -0.447 0.000 0.720 470 K HN 0.484 nan 8.250 nan 0.000 0.463 471 Y N -0.234 120.064 120.300 -0.004 0.000 2.531 471 Y HA 0.232 4.786 4.550 0.007 0.000 0.249 471 Y C 0.027 175.926 175.900 -0.002 0.000 1.168 471 Y CA -0.539 57.556 58.100 -0.008 0.000 1.226 471 Y CB 0.669 39.120 38.460 -0.015 0.000 1.177 471 Y HN 0.083 nan 8.280 nan 0.000 0.527 472 N N 0.408 119.169 118.700 0.102 0.000 2.747 472 N HA -0.220 4.525 4.740 0.008 0.000 0.249 472 N C 0.607 176.169 175.510 0.087 0.000 1.107 472 N CA 0.857 53.950 53.050 0.071 0.000 0.707 472 N CB -1.490 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 -0.754 120.538 121.223 0.115 0.000 2.217 473 L HA -0.047 4.298 4.340 0.008 0.000 0.211 473 L C 2.152 179.082 176.870 0.101 0.000 1.107 473 L CA 1.343 56.239 54.840 0.094 0.000 0.783 473 L CB -0.525 41.587 42.059 0.089 0.000 0.919 473 L HN 0.525 nan 8.230 nan 0.000 0.442 474 G N 0.795 109.673 108.800 0.130 0.000 2.846 474 G HA2 -0.375 3.589 3.960 0.008 0.000 0.317 474 G HA3 -0.375 3.589 3.960 0.008 0.000 0.317 474 G C 0.528 175.586 174.900 0.264 0.000 1.210 474 G CA 0.429 45.620 45.100 0.150 0.000 0.972 474 G HN 0.214 nan 8.290 nan 0.000 0.567 475 L N 1.516 122.846 121.223 0.178 0.000 2.928 475 L HA 0.359 4.704 4.340 0.008 0.000 0.246 475 L C 0.364 177.274 176.870 0.066 0.000 1.239 475 L CA 0.127 55.065 54.840 0.163 0.000 1.035 475 L CB 0.608 42.749 42.059 0.136 0.000 1.360 475 L HN 0.390 nan 8.230 nan 0.000 0.529 476 D N 0.339 120.776 120.400 0.062 0.000 3.163 476 D HA 0.137 4.782 4.640 0.008 0.000 0.284 476 D C 1.484 177.779 176.300 -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 0.029 121.220 121.223 -0.053 0.000 2.089 477 L HA -0.235 4.110 4.340 0.008 0.000 0.213 477 L C 2.552 179.382 176.870 -0.067 0.000 1.079 477 L CA 1.195 55.978 54.840 -0.094 0.000 0.758 477 L CB -0.428 41.467 42.059 -0.273 0.000 0.891 477 L HN 0.268 nan 8.230 nan 0.000 0.433 478 R N 0.464 120.920 120.500 -0.074 0.000 2.113 478 R HA -0.241 4.103 4.340 0.008 0.000 0.231 478 R C 2.400 178.721 176.300 0.035 0.000 1.129 478 R CA 2.534 58.612 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 0.314 nan 8.270 nan 0.000 0.430 479 T N -1.158 113.375 114.554 -0.036 0.000 2.996 479 T HA -0.037 4.317 4.350 0.008 0.000 0.271 479 T C 1.626 176.307 174.700 -0.031 0.000 1.126 479 T CA 1.228 63.302 62.100 -0.043 0.000 1.103 479 T CB -0.224 68.580 68.868 -0.107 0.000 0.870 479 T HN 0.483 nan 8.240 nan 0.000 0.528 480 A N 0.764 123.577 122.820 -0.011 0.000 1.898 480 A HA 0.513 4.838 4.320 0.008 0.000 0.214 480 A C 2.815 180.394 177.584 -0.010 0.000 1.183 480 A CA 1.346 53.380 52.037 -0.005 0.000 0.622 480 A CB -1.268 17.752 19.000 0.033 0.000 0.824 480 A HN 0.717 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 4.240 4.320 0.008 0.000 0.217 481 A C 2.078 179.629 177.584 -0.054 0.000 1.181 481 A CA 1.555 53.580 52.037 -0.021 0.000 0.623 481 A CB -0.844 18.151 19.000 -0.008 0.000 0.818 481 A HN 0.542 nan 8.150 nan 0.000 0.443 482 Y N -0.344 119.877 120.300 -0.132 0.000 2.224 482 Y HA -0.167 4.387 4.550 0.007 0.000 0.289 482 Y C 2.634 178.392 175.900 -0.237 0.000 1.146 482 Y CA 1.434 59.413 58.100 -0.202 0.000 1.182 482 Y CB -0.502 37.803 38.460 -0.259 0.000 0.983 482 Y HN 0.097 nan 8.280 nan 0.000 0.524 483 V N 0.605 120.467 119.914 -0.087 0.000 2.380 483 V HA -0.364 3.761 4.120 0.008 0.000 0.251 483 V C 1.822 177.853 176.094 -0.105 0.000 1.063 483 V CA 2.162 64.361 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 0.808 119.471 118.700 -0.062 0.000 2.092 484 N HA -0.058 4.687 4.740 0.008 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 0.703 123.493 122.820 -0.050 0.000 2.139 485 A HA -0.094 4.231 4.320 0.008 0.000 0.221 485 A C 2.131 179.759 177.584 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 18.179 19.000 -0.134 0.000 0.796 485 A HN 0.295 nan 8.150 nan 0.000 0.463 486 I N -0.723 119.841 120.570 -0.010 0.000 2.867 486 I HA -0.111 4.063 4.170 0.008 0.000 0.265 486 I C 2.337 178.528 176.117 0.124 0.000 1.162 486 I CA 1.080 62.395 61.300 0.026 0.000 1.471 486 I CB -0.169 37.673 38.000 -0.263 0.000 1.123 486 I HN 0.556 nan 8.210 nan 0.000 0.440 487 E N 1.282 121.528 120.200 0.077 0.000 2.385 487 E HA -0.071 4.283 4.350 0.008 0.000 0.194 487 E C 1.659 178.392 176.600 0.222 0.000 1.013 487 E CA 0.311 56.803 56.400 0.152 0.000 0.866 487 E CB 0.044 29.780 29.700 0.061 0.000 0.832 487 E HN 0.413 nan 8.360 nan 0.000 0.500 488 K N 1.006 121.507 120.400 0.169 0.000 2.005 488 K HA 0.013 4.338 4.320 0.008 0.000 0.206 488 K C 2.073 178.795 176.600 0.204 0.000 1.044 488 K CA 1.057 57.434 56.287 0.150 0.000 0.942 488 K CB -0.009 32.551 32.500 0.100 0.000 0.727 488 K HN -0.065 nan 8.250 nan 0.000 0.439 489 V N 1.428 121.496 119.914 0.256 0.000 3.026 489 V HA -0.206 3.918 4.120 0.008 0.000 0.265 489 V C 1.670 178.029 176.094 0.443 0.000 1.121 489 V CA 1.429 63.941 62.300 0.353 0.000 1.142 489 V CB -0.555 31.523 31.823 0.425 0.000 0.730 489 V HN 0.238 nan 8.190 nan 0.000 0.503 490 F N 0.700 120.786 119.950 0.227 0.000 2.274 490 F HA 0.113 4.644 4.527 0.005 0.000 0.288 490 F C 2.468 178.378 175.800 0.183 0.000 1.069 490 F CA 1.202 59.320 58.000 0.197 0.000 1.343 490 F CB -0.179 38.888 39.000 0.113 0.000 1.089 490 F HN -0.126 nan 8.300 nan 0.000 0.517 491 R N 0.212 120.844 120.500 0.219 0.000 2.105 491 R HA -0.144 4.201 4.340 0.008 0.000 0.239 491 R C 1.943 178.236 176.300 -0.013 0.000 1.135 491 R CA 1.951 58.106 56.100 0.092 0.000 0.967 491 R CB -0.539 29.846 30.300 0.141 0.000 0.861 491 R HN 0.304 nan 8.270 nan 0.000 0.442 492 V N 0.028 119.958 119.914 0.026 0.000 2.237 492 V HA -0.272 3.852 4.120 0.008 0.000 0.245 492 V C 1.898 177.931 176.094 -0.101 0.000 1.046 492 V CA 1.898 64.176 62.300 -0.036 0.000 1.007 492 V CB -0.832 30.964 31.823 -0.044 0.000 0.638 492 V HN 0.301 nan 8.190 nan 0.000 0.445 493 Y N 0.921 121.135 120.300 -0.143 0.000 2.014 493 Y HA -0.306 4.249 4.550 0.008 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 -0.740 37.610 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 4.503 4.740 0.008 0.000 0.196 494 N C 1.152 176.581 175.510 -0.136 0.000 1.034 494 N CA 1.988 54.853 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 4.371 4.350 0.008 0.000 0.199 495 E C 0.865 177.433 176.600 -0.053 0.000 1.069 495 E CA 0.129 56.495 56.400 -0.056 0.000 0.876 495 E CB 0.085 29.766 29.700 -0.032 0.000 0.843 495 E HN 0.418 nan 8.360 nan 0.000 0.530 496 A N 0.179 122.954 122.820 -0.074 0.000 2.348 496 A HA 0.383 4.708 4.320 0.008 0.000 0.224 496 A C 1.629 179.178 177.584 -0.059 0.000 1.227 496 A CA 0.425 52.416 52.037 -0.078 0.000 0.885 496 A CB 0.043 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 -1.672 107.103 108.800 -0.043 0.000 2.148 497 G HA2 -0.210 3.754 3.960 0.008 0.000 0.254 497 G HA3 -0.210 3.754 3.960 0.008 0.000 0.254 497 G C 0.981 175.864 174.900 -0.029 0.000 0.981 497 G CA 0.494 45.580 45.100 -0.023 0.000 0.670 497 G HN 1.296 nan 8.290 nan 0.000 0.528 498 V N -1.949 117.941 119.914 -0.039 0.000 0.663 498 V HA -0.324 3.800 4.120 0.008 0.000 0.092 498 V C 1.215 177.256 176.094 -0.088 0.000 1.173 498 V CA 3.447 65.740 62.300 -0.011 0.000 3.186 498 V CB -1.505 30.328 31.823 0.016 0.000 0.398 498 V HN 1.889 nan 8.190 nan 0.000 0.384 499 T N 0.203 114.693 114.554 -0.107 0.000 2.894 499 T HA 0.643 4.998 4.350 0.008 0.000 0.309 499 T C -1.071 173.538 174.700 -0.152 0.000 1.208 499 T CA -0.001 61.944 62.100 -0.257 0.000 1.016 499 T CB 1.278 70.030 68.868 -0.194 0.000 1.192 499 T HN 0.831 nan 8.240 nan 0.000 0.491 500 F N 2.726 122.690 119.950 0.023 0.000 2.662 500 F HA 0.417 4.948 4.527 0.007 0.000 0.365 500 F C 1.095 176.907 175.800 0.021 0.000 1.222 500 F CA -1.074 56.937 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 0.699 nan 8.300 nan 0.000 0.651 501 T N 0.000 114.672 114.554 0.196 0.000 3.816 501 T HA 0.000 4.355 4.350 0.008 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