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 3khj_1_C DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNSGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLRVGAAIG VNEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IGPGSICTTR IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYYRXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXGIE GRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITTS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 0.001 0.000 1.109 3 T CA 0.000 62.100 62.100 0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 4 K N 0.182 120.582 120.400 0.000 0.000 2.387 4 K HA 0.253 4.576 4.320 0.005 0.000 0.198 4 K C 0.498 177.098 176.600 -0.000 0.000 1.022 4 K CA -0.121 56.166 56.287 0.000 0.000 1.128 4 K CB -0.156 32.343 32.500 -0.001 0.000 0.853 4 K HN 0.458 nan 8.250 nan 0.000 0.523 5 N N 2.057 120.757 118.700 -0.000 0.000 2.406 5 N HA 0.019 4.761 4.740 0.005 0.000 0.265 5 N C 0.883 176.394 175.510 0.001 0.000 1.203 5 N CA -0.220 52.830 53.050 -0.000 0.000 0.945 5 N CB 0.408 38.895 38.487 -0.000 0.000 1.165 5 N HN 0.211 nan 8.380 nan 0.000 0.485 6 I N 0.678 121.248 120.570 0.000 0.000 3.684 6 I HA 0.454 4.627 4.170 0.005 0.000 0.304 6 I C 0.872 176.990 176.117 0.002 0.000 1.278 6 I CA -0.137 61.164 61.300 0.002 0.000 1.272 6 I CB -0.116 37.885 38.000 0.002 0.000 1.029 6 I HN 0.520 nan 8.210 nan 0.000 0.458 7 G N 1.429 110.230 108.800 0.001 0.000 2.346 7 G HA2 0.028 3.991 3.960 0.005 0.000 0.294 7 G HA3 0.028 3.991 3.960 0.005 0.000 0.294 7 G C -1.632 173.269 174.900 0.002 0.000 1.294 7 G CA -0.854 44.248 45.100 0.003 0.000 0.962 7 G HN 0.253 nan 8.290 nan 0.000 0.508 8 K N 0.134 120.537 120.400 0.006 0.000 2.227 8 K HA 0.625 4.947 4.320 0.005 0.000 0.280 8 K C 0.551 177.151 176.600 0.001 0.000 1.041 8 K CA 0.436 56.726 56.287 0.005 0.000 0.905 8 K CB 1.064 33.572 32.500 0.012 0.000 1.068 8 K HN 1.111 nan 8.250 nan 0.000 0.470 9 G N 4.643 113.436 108.800 -0.011 0.000 2.322 9 G HA2 0.477 4.440 3.960 0.005 0.000 0.309 9 G HA3 0.477 4.440 3.960 0.005 0.000 0.309 9 G C -0.927 173.949 174.900 -0.040 0.000 1.121 9 G CA -0.686 44.397 45.100 -0.028 0.000 0.886 9 G HN 0.542 nan 8.290 nan 0.000 0.447 10 L N 1.863 123.051 121.223 -0.058 0.000 2.295 10 L HA 0.504 4.846 4.340 0.005 0.000 0.285 10 L C 0.832 177.604 176.870 -0.163 0.000 1.035 10 L CA -0.677 54.114 54.840 -0.081 0.000 0.806 10 L CB 2.032 44.053 42.059 -0.062 0.000 1.214 10 L HN 0.508 nan 8.230 nan 0.000 0.426 11 T N 0.408 114.870 114.554 -0.153 0.000 2.893 11 T HA 0.383 4.736 4.350 0.005 0.000 0.279 11 T C 1.126 175.705 174.700 -0.203 0.000 0.991 11 T CA -0.223 61.732 62.100 -0.243 0.000 0.950 11 T CB 0.586 69.372 68.868 -0.137 0.000 1.223 11 T HN 0.358 nan 8.240 nan 0.000 0.585 12 F N 0.066 119.992 119.950 -0.040 0.000 2.126 12 F HA -0.009 4.520 4.527 0.003 0.000 0.299 12 F C 2.528 178.319 175.800 -0.015 0.000 1.096 12 F CA 1.048 59.026 58.000 -0.035 0.000 1.255 12 F CB -0.025 38.970 39.000 -0.008 0.000 0.997 12 F HN 0.524 nan 8.300 nan 0.000 0.479 13 E N 0.180 120.490 120.200 0.183 0.000 2.418 13 E HA -0.130 4.223 4.350 0.005 0.000 0.197 13 E C 1.220 177.860 176.600 0.067 0.000 1.026 13 E CA 0.711 57.184 56.400 0.122 0.000 0.862 13 E CB -0.242 29.524 29.700 0.110 0.000 0.799 13 E HN 0.242 nan 8.360 nan 0.000 0.518 14 D N -0.466 119.957 120.400 0.038 0.000 2.289 14 D HA 0.071 4.714 4.640 0.005 0.000 0.207 14 D C 0.830 177.151 176.300 0.034 0.000 0.966 14 D CA 0.420 54.433 54.000 0.023 0.000 0.868 14 D CB 0.223 41.021 40.800 -0.003 0.000 0.943 14 D HN 0.370 nan 8.370 nan 0.000 0.514 15 I N -2.616 117.967 120.570 0.023 0.000 2.892 15 I HA 0.516 4.689 4.170 0.005 0.000 0.306 15 I C -1.202 174.948 176.117 0.056 0.000 1.078 15 I CA -1.044 60.279 61.300 0.038 0.000 1.032 15 I CB 2.391 40.308 38.000 -0.139 0.000 1.229 15 I HN -0.354 nan 8.210 nan 0.000 0.435 16 L N 4.170 125.450 121.223 0.096 0.000 2.401 16 L HA 0.534 4.877 4.340 0.005 0.000 0.266 16 L C -0.907 176.032 176.870 0.114 0.000 0.991 16 L CA -0.813 54.068 54.840 0.069 0.000 0.818 16 L CB 2.380 44.457 42.059 0.030 0.000 1.321 16 L HN 0.569 nan 8.230 nan 0.000 0.413 17 L N 2.826 124.095 121.223 0.077 0.000 2.331 17 L HA 0.334 4.676 4.340 0.005 0.000 0.278 17 L C -0.302 176.600 176.870 0.052 0.000 1.106 17 L CA -0.651 54.250 54.840 0.102 0.000 0.824 17 L CB 1.270 43.382 42.059 0.087 0.000 1.142 17 L HN 0.242 nan 8.230 nan 0.000 0.443 18 V N 4.469 124.427 119.914 0.074 0.000 2.461 18 V HA 0.208 4.331 4.120 0.005 0.000 0.275 18 V C -1.930 174.197 176.094 0.055 0.000 1.047 18 V CA -1.622 60.705 62.300 0.044 0.000 0.955 18 V CB 0.824 32.672 31.823 0.042 0.000 0.988 18 V HN 0.623 nan 8.190 nan 0.000 0.471 19 P HA 0.164 nan 4.420 nan 0.000 0.268 19 P C -0.576 176.785 177.300 0.102 0.000 1.205 19 P CA 0.051 63.212 63.100 0.102 0.000 0.771 19 P CB 0.499 32.274 31.700 0.124 0.000 0.858 20 N N 0.775 119.542 118.700 0.112 0.000 2.525 20 N HA 0.201 4.944 4.740 0.005 0.000 0.288 20 N C -0.778 174.810 175.510 0.130 0.000 1.242 20 N CA -0.614 52.506 53.050 0.115 0.000 0.905 20 N CB 0.235 38.785 38.487 0.104 0.000 1.258 20 N HN 0.369 nan 8.380 nan 0.000 0.551 21 Y N 0.621 120.943 120.300 0.036 0.000 2.712 21 Y HA 0.106 4.659 4.550 0.004 0.000 0.333 21 Y C 0.185 176.097 175.900 0.020 0.000 1.225 21 Y CA 0.477 58.593 58.100 0.026 0.000 1.499 21 Y CB 0.340 38.810 38.460 0.018 0.000 1.288 21 Y HN 0.298 nan 8.280 nan 0.000 0.575 22 S N 4.670 119.937 115.700 -0.722 0.000 2.557 22 S HA 0.367 4.840 4.470 0.005 0.000 0.291 22 S C -0.210 173.994 174.600 -0.659 0.000 1.116 22 S CA -0.666 57.216 58.200 -0.530 0.000 0.992 22 S CB 1.070 64.115 63.200 -0.259 0.000 1.028 22 S HN 0.876 nan 8.310 nan 0.000 0.484 23 E N 1.948 121.894 120.200 -0.423 0.000 2.526 23 E HA 0.165 4.517 4.350 0.005 0.000 0.208 23 E C -0.226 176.281 176.600 -0.154 0.000 0.997 23 E CA 0.041 56.287 56.400 -0.258 0.000 0.961 23 E CB 1.070 30.686 29.700 -0.140 0.000 1.030 23 E HN 0.567 nan 8.360 nan 0.000 0.483 24 V N -0.282 119.540 119.914 -0.153 0.000 2.495 24 V HA 0.466 4.589 4.120 0.005 0.000 0.298 24 V C -0.201 175.823 176.094 -0.118 0.000 1.031 24 V CA -1.064 61.170 62.300 -0.111 0.000 0.871 24 V CB 1.561 33.331 31.823 -0.089 0.000 0.988 24 V HN -0.016 nan 8.190 nan 0.000 0.432 25 L N 5.441 126.604 121.223 -0.099 0.000 2.371 25 L HA 0.377 4.720 4.340 0.005 0.000 0.272 25 L C -1.223 175.592 176.870 -0.093 0.000 1.124 25 L CA -1.526 53.253 54.840 -0.103 0.000 0.816 25 L CB 1.571 43.580 42.059 -0.084 0.000 1.129 25 L HN 0.423 nan 8.230 nan 0.000 0.448 26 P HA -0.207 nan 4.420 nan 0.000 0.217 26 P C 1.350 178.612 177.300 -0.062 0.000 1.148 26 P CA 1.317 64.366 63.100 -0.084 0.000 0.834 26 P CB 0.074 31.718 31.700 -0.092 0.000 0.783 27 R N -0.287 120.178 120.500 -0.059 0.000 2.235 27 R HA -0.062 4.281 4.340 0.005 0.000 0.213 27 R C 1.646 177.920 176.300 -0.044 0.000 1.059 27 R CA 1.037 57.109 56.100 -0.047 0.000 0.997 27 R CB -0.085 30.189 30.300 -0.044 0.000 0.884 27 R HN 0.234 nan 8.270 nan 0.000 0.462 28 E N -0.230 119.940 120.200 -0.050 0.000 2.452 28 E HA -0.005 4.348 4.350 0.005 0.000 0.197 28 E C 0.147 176.719 176.600 -0.047 0.000 1.022 28 E CA 0.084 56.456 56.400 -0.046 0.000 0.890 28 E CB 0.730 30.401 29.700 -0.048 0.000 0.918 28 E HN 0.144 nan 8.360 nan 0.000 0.496 29 V N -0.174 119.710 119.914 -0.051 0.000 2.715 29 V HA 0.185 4.308 4.120 0.005 0.000 0.299 29 V C 0.245 176.310 176.094 -0.049 0.000 1.054 29 V CA -0.774 61.494 62.300 -0.052 0.000 1.077 29 V CB 1.630 33.420 31.823 -0.055 0.000 0.972 29 V HN -0.064 nan 8.190 nan 0.000 0.484 30 S N 3.249 118.917 115.700 -0.054 0.000 2.537 30 S HA 0.570 5.043 4.470 0.005 0.000 0.275 30 S C 0.355 174.918 174.600 -0.062 0.000 1.272 30 S CA -0.783 57.385 58.200 -0.054 0.000 1.050 30 S CB 0.610 63.777 63.200 -0.055 0.000 0.961 30 S HN 0.744 nan 8.310 nan 0.000 0.496 31 L N 3.250 124.442 121.223 -0.051 0.000 2.808 31 L HA 0.341 4.684 4.340 0.005 0.000 0.246 31 L C 0.486 177.327 176.870 -0.048 0.000 1.153 31 L CA -0.071 54.739 54.840 -0.050 0.000 0.956 31 L CB -0.013 42.025 42.059 -0.035 0.000 1.270 31 L HN 0.614 nan 8.230 nan 0.000 0.528 32 E N 1.342 121.513 120.200 -0.048 0.000 2.376 32 E HA 0.155 4.507 4.350 0.005 0.000 0.266 32 E C -0.021 176.550 176.600 -0.049 0.000 1.009 32 E CA 0.372 56.749 56.400 -0.038 0.000 0.902 32 E CB 1.200 30.880 29.700 -0.033 0.000 0.972 32 E HN -0.058 nan 8.360 nan 0.000 0.439 33 T N 2.091 116.631 114.554 -0.024 0.000 2.841 33 T HA 0.278 4.631 4.350 0.005 0.000 0.296 33 T C -1.241 173.474 174.700 0.024 0.000 1.166 33 T CA -0.895 61.199 62.100 -0.011 0.000 1.007 33 T CB 1.135 70.008 68.868 0.007 0.000 1.253 33 T HN 0.242 nan 8.240 nan 0.000 0.511 34 K N 2.562 122.996 120.400 0.056 0.000 2.248 34 K HA 0.332 4.655 4.320 0.005 0.000 0.281 34 K C 0.574 177.220 176.600 0.078 0.000 1.054 34 K CA -0.519 55.809 56.287 0.068 0.000 0.903 34 K CB 1.648 34.200 32.500 0.087 0.000 1.077 34 K HN 0.326 nan 8.250 nan 0.000 0.474 35 L N 2.905 124.162 121.223 0.058 0.000 2.068 35 L HA -0.051 4.292 4.340 0.005 0.000 0.204 35 L C 0.926 177.829 176.870 0.055 0.000 1.076 35 L CA 1.829 56.702 54.840 0.055 0.000 0.753 35 L CB -0.032 42.052 42.059 0.041 0.000 0.910 35 L HN 0.833 nan 8.230 nan 0.000 0.439 36 T N -4.975 109.608 114.554 0.049 0.000 2.773 36 T HA 0.213 4.565 4.350 0.005 0.000 0.278 36 T C 0.911 175.641 174.700 0.050 0.000 1.011 36 T CA -0.333 61.794 62.100 0.045 0.000 1.014 36 T CB 1.117 70.005 68.868 0.032 0.000 1.293 36 T HN 0.067 nan 8.240 nan 0.000 0.554 37 K N 0.926 121.353 120.400 0.046 0.000 2.127 37 K HA -0.151 4.171 4.320 0.005 0.000 0.208 37 K C 0.976 177.603 176.600 0.045 0.000 1.047 37 K CA 2.105 58.421 56.287 0.050 0.000 0.927 37 K CB -0.237 32.288 32.500 0.042 0.000 0.716 37 K HN 0.763 nan 8.250 nan 0.000 0.450 38 N N -1.356 117.366 118.700 0.036 0.000 2.381 38 N HA 0.059 4.802 4.740 0.005 0.000 0.257 38 N C -1.266 174.261 175.510 0.027 0.000 1.409 38 N CA -0.305 52.764 53.050 0.031 0.000 0.836 38 N CB 1.085 39.588 38.487 0.027 0.000 1.384 38 N HN -0.170 nan 8.380 nan 0.000 0.490 39 V N 1.618 121.550 119.914 0.029 0.000 2.483 39 V HA 0.485 4.608 4.120 0.005 0.000 0.297 39 V C -0.176 175.935 176.094 0.029 0.000 1.027 39 V CA -0.546 61.769 62.300 0.026 0.000 0.855 39 V CB 1.610 33.448 31.823 0.024 0.000 0.995 39 V HN 0.434 nan 8.190 nan 0.000 0.424 40 S N 5.748 121.462 115.700 0.024 0.000 2.568 40 S HA 0.912 5.384 4.470 0.005 0.000 0.302 40 S C -0.911 173.700 174.600 0.018 0.000 1.082 40 S CA -0.819 57.395 58.200 0.024 0.000 1.009 40 S CB 1.994 65.205 63.200 0.019 0.000 1.069 40 S HN 0.457 nan 8.310 nan 0.000 0.500 41 L N 1.240 122.473 121.223 0.016 0.000 2.303 41 L HA 0.576 4.918 4.340 0.005 0.000 0.266 41 L C 0.983 177.855 176.870 0.003 0.000 1.011 41 L CA -0.925 53.922 54.840 0.011 0.000 0.818 41 L CB 1.631 43.700 42.059 0.016 0.000 1.326 41 L HN 0.744 nan 8.230 nan 0.000 0.435 42 K N 0.864 121.264 120.400 -0.000 0.000 2.284 42 K HA 0.241 4.564 4.320 0.005 0.000 0.198 42 K C 0.052 176.645 176.600 -0.011 0.000 1.048 42 K CA 0.625 56.907 56.287 -0.008 0.000 0.987 42 K CB 0.372 32.868 32.500 -0.007 0.000 0.800 42 K HN 0.507 nan 8.250 nan 0.000 0.486 43 I N -2.355 118.212 120.570 -0.006 0.000 2.689 43 I HA 0.362 4.535 4.170 0.005 0.000 0.299 43 I C -2.667 173.451 176.117 0.001 0.000 1.059 43 I CA -2.809 58.486 61.300 -0.007 0.000 1.055 43 I CB 2.392 40.386 38.000 -0.009 0.000 1.243 43 I HN -0.242 nan 8.210 nan 0.000 0.425 44 P HA 0.292 nan 4.420 nan 0.000 0.228 44 P C -0.824 176.488 177.300 0.020 0.000 1.764 44 P CA 0.118 63.229 63.100 0.019 0.000 0.929 44 P CB -0.160 31.554 31.700 0.024 0.000 1.675 45 L N 0.723 121.953 121.223 0.012 0.000 2.341 45 L HA 0.580 4.923 4.340 0.005 0.000 0.278 45 L C 0.211 177.089 176.870 0.013 0.000 1.005 45 L CA -0.992 53.853 54.840 0.008 0.000 0.818 45 L CB 2.032 44.088 42.059 -0.004 0.000 1.259 45 L HN -0.132 nan 8.230 nan 0.000 0.418 46 I N 1.529 122.109 120.570 0.017 0.000 2.498 46 I HA 0.293 4.465 4.170 0.005 0.000 0.290 46 I C 0.071 176.201 176.117 0.021 0.000 1.032 46 I CA -0.489 60.825 61.300 0.023 0.000 1.073 46 I CB 2.377 40.396 38.000 0.032 0.000 1.251 46 I HN 0.591 nan 8.210 nan 0.000 0.426 47 S N 3.341 119.054 115.700 0.023 0.000 2.537 47 S HA 0.428 4.901 4.470 0.005 0.000 0.275 47 S C 0.055 174.681 174.600 0.043 0.000 1.272 47 S CA -0.713 57.503 58.200 0.026 0.000 1.050 47 S CB 1.211 64.425 63.200 0.023 0.000 0.961 47 S HN 0.537 nan 8.310 nan 0.000 0.496 48 S N 1.928 117.658 115.700 0.050 0.000 2.568 48 S HA 0.344 4.817 4.470 0.005 0.000 0.282 48 S C 0.756 175.404 174.600 0.079 0.000 1.338 48 S CA -0.169 58.070 58.200 0.064 0.000 1.045 48 S CB 0.323 63.568 63.200 0.075 0.000 0.873 48 S HN 1.079 nan 8.310 nan 0.000 0.516 49 A N 4.329 127.199 122.820 0.083 0.000 3.063 49 A HA 0.414 4.737 4.320 0.005 0.000 0.263 49 A C 0.051 177.710 177.584 0.124 0.000 1.736 49 A CA -0.081 52.025 52.037 0.115 0.000 1.408 49 A CB -0.798 18.260 19.000 0.097 0.000 1.108 49 A HN 0.757 nan 8.150 nan 0.000 0.621 50 M N -0.269 119.388 119.600 0.095 0.000 2.535 50 M HA 0.212 4.695 4.480 0.005 0.000 0.314 50 M C 0.639 176.819 176.300 -0.200 0.000 1.153 50 M CA -0.565 54.736 55.300 0.001 0.000 0.924 50 M CB 1.968 34.584 32.600 0.026 0.000 1.710 50 M HN 0.522 nan 8.290 nan 0.000 0.451 51 D N 0.392 120.559 120.400 -0.389 0.000 2.280 51 D HA -0.180 4.463 4.640 0.005 0.000 0.206 51 D C 1.349 177.438 176.300 -0.353 0.000 0.988 51 D CA 1.604 55.189 54.000 -0.691 0.000 0.886 51 D CB 0.404 41.014 40.800 -0.316 0.000 0.914 51 D HN 0.633 nan 8.370 nan 0.000 0.473 52 T N -2.010 112.466 114.554 -0.129 0.000 3.091 52 T HA 0.208 4.561 4.350 0.005 0.000 0.277 52 T C 0.809 175.562 174.700 0.088 0.000 0.996 52 T CA 0.330 62.448 62.100 0.029 0.000 0.897 52 T CB 0.300 69.237 68.868 0.114 0.000 1.109 52 T HN 0.029 nan 8.240 nan 0.000 0.534 53 V N 0.168 120.117 119.914 0.058 0.000 3.141 53 V HA 0.439 4.562 4.120 0.005 0.000 0.225 53 V C -0.106 176.026 176.094 0.063 0.000 1.352 53 V CA 0.577 62.918 62.300 0.069 0.000 1.316 53 V CB 1.243 33.117 31.823 0.084 0.000 1.126 53 V HN 0.396 nan 8.190 nan 0.000 0.493 54 T N 2.131 116.744 114.554 0.098 0.000 2.842 54 T HA 0.623 4.975 4.350 0.005 0.000 0.308 54 T C -0.550 174.268 174.700 0.197 0.000 1.041 54 T CA -0.255 61.916 62.100 0.118 0.000 0.964 54 T CB 1.716 70.647 68.868 0.105 0.000 0.972 54 T HN 0.535 nan 8.240 nan 0.000 0.460 55 E N 0.828 121.101 120.200 0.121 0.000 2.524 55 E HA 0.288 4.641 4.350 0.005 0.000 0.219 55 E C 1.232 177.864 176.600 0.053 0.000 0.776 55 E CA -0.936 55.534 56.400 0.118 0.000 0.944 55 E CB 0.715 30.498 29.700 0.140 0.000 1.719 55 E HN 0.735 nan 8.360 nan 0.000 0.384 56 H N 0.480 119.576 119.070 0.043 0.000 2.353 56 H HA -0.099 4.460 4.556 0.005 0.000 0.300 56 H C 1.858 177.204 175.328 0.031 0.000 1.090 56 H CA 1.171 57.236 56.048 0.029 0.000 1.327 56 H CB -0.193 29.581 29.762 0.020 0.000 1.383 56 H HN 0.212 nan 8.280 nan 0.000 0.508 57 L N 0.726 121.625 121.223 -0.539 0.000 2.012 57 L HA -0.151 4.192 4.340 0.005 0.000 0.210 57 L C 2.975 179.786 176.870 -0.100 0.000 1.073 57 L CA 1.898 56.571 54.840 -0.279 0.000 0.748 57 L CB -1.000 40.876 42.059 -0.306 0.000 0.891 57 L HN 0.314 nan 8.230 nan 0.000 0.431 58 M N -0.766 118.788 119.600 -0.076 0.000 2.117 58 M HA -0.092 4.391 4.480 0.005 0.000 0.262 58 M C 2.150 178.449 176.300 -0.001 0.000 1.065 58 M CA 1.997 57.283 55.300 -0.024 0.000 1.114 58 M CB -0.585 32.014 32.600 -0.002 0.000 1.361 58 M HN 0.162 nan 8.290 nan 0.000 0.408 59 A N -1.118 121.710 122.820 0.013 0.000 2.015 59 A HA -0.028 4.295 4.320 0.005 0.000 0.219 59 A C 2.146 179.747 177.584 0.028 0.000 1.163 59 A CA 1.656 53.711 52.037 0.030 0.000 0.646 59 A CB -1.036 17.994 19.000 0.048 0.000 0.806 59 A HN 0.387 nan 8.150 nan 0.000 0.448 60 V N -0.280 119.651 119.914 0.028 0.000 2.283 60 V HA -0.121 4.002 4.120 0.005 0.000 0.243 60 V C 2.858 178.961 176.094 0.015 0.000 1.039 60 V CA 1.885 64.203 62.300 0.029 0.000 1.016 60 V CB -1.396 30.453 31.823 0.043 0.000 0.650 60 V HN 0.568 nan 8.190 nan 0.000 0.449 61 G N -0.307 108.496 108.800 0.005 0.000 2.476 61 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 61 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 61 G C 1.556 176.455 174.900 -0.001 0.000 1.164 61 G CA 1.205 46.304 45.100 -0.001 0.000 0.768 61 G HN 0.288 nan 8.290 nan 0.000 0.560 62 M N 1.131 120.732 119.600 0.001 0.000 2.108 62 M HA -0.006 4.477 4.480 0.005 0.000 0.261 62 M C 2.982 179.286 176.300 0.006 0.000 1.066 62 M CA 1.379 56.681 55.300 0.003 0.000 1.107 62 M CB -1.227 31.377 32.600 0.008 0.000 1.356 62 M HN 0.340 nan 8.290 nan 0.000 0.406 63 A N -0.332 122.494 122.820 0.011 0.000 1.968 63 A HA -0.113 4.210 4.320 0.005 0.000 0.217 63 A C 2.247 179.836 177.584 0.009 0.000 1.169 63 A CA 1.174 53.218 52.037 0.012 0.000 0.638 63 A CB -0.509 18.501 19.000 0.017 0.000 0.812 63 A HN 0.469 nan 8.150 nan 0.000 0.446 64 R N -1.149 119.355 120.500 0.007 0.000 2.307 64 R HA 0.105 4.448 4.340 0.005 0.000 0.199 64 R C 0.455 176.755 176.300 0.000 0.000 1.000 64 R CA 0.262 56.364 56.100 0.005 0.000 1.023 64 R CB -0.021 30.282 30.300 0.006 0.000 0.908 64 R HN 0.318 nan 8.270 nan 0.000 0.473 65 L N -1.384 119.839 121.223 -0.001 0.000 2.640 65 L HA 0.310 4.653 4.340 0.005 0.000 0.230 65 L C 1.277 178.145 176.870 -0.005 0.000 1.123 65 L CA 0.782 55.619 54.840 -0.005 0.000 0.900 65 L CB 0.646 42.700 42.059 -0.008 0.000 1.146 65 L HN 0.353 nan 8.230 nan 0.000 0.484 66 G N -1.633 107.166 108.800 -0.001 0.000 2.195 66 G HA2 -0.190 3.773 3.960 0.005 0.000 0.224 66 G HA3 -0.190 3.773 3.960 0.005 0.000 0.224 66 G C 0.710 175.611 174.900 0.002 0.000 0.990 66 G CA -0.023 45.076 45.100 -0.001 0.000 0.639 66 G HN 0.607 nan 8.290 nan 0.000 0.514 67 G N -0.789 108.013 108.800 0.004 0.000 2.782 67 G HA2 0.779 4.742 3.960 0.005 0.000 0.201 67 G HA3 0.779 4.742 3.960 0.005 0.000 0.201 67 G C -0.435 174.472 174.900 0.012 0.000 1.374 67 G CA -0.206 44.899 45.100 0.008 0.000 1.039 67 G HN 1.083 nan 8.290 nan 0.000 0.576 68 I N -1.607 118.972 120.570 0.016 0.000 2.918 68 I HA 0.615 4.788 4.170 0.005 0.000 0.301 68 I C -0.407 175.724 176.117 0.023 0.000 1.312 68 I CA -0.886 60.426 61.300 0.020 0.000 1.007 68 I CB 2.278 40.291 38.000 0.023 0.000 1.281 68 I HN 0.728 nan 8.210 nan 0.000 0.440 69 G N 6.611 115.427 108.800 0.027 0.000 2.415 69 G HA2 0.613 4.575 3.960 0.005 0.000 0.327 69 G HA3 0.613 4.575 3.960 0.005 0.000 0.327 69 G C -1.070 173.854 174.900 0.039 0.000 1.182 69 G CA -0.409 44.711 45.100 0.034 0.000 0.924 69 G HN 0.328 nan 8.290 nan 0.000 0.470 70 I N 3.135 123.734 120.570 0.047 0.000 2.328 70 I HA 0.267 4.440 4.170 0.005 0.000 0.287 70 I C 0.380 176.537 176.117 0.066 0.000 1.012 70 I CA -0.905 60.425 61.300 0.049 0.000 1.195 70 I CB 1.046 39.075 38.000 0.049 0.000 1.350 70 I HN 0.309 nan 8.210 nan 0.000 0.464 71 I N 6.588 127.187 120.570 0.048 0.000 2.618 71 I HA -0.037 4.136 4.170 0.005 0.000 0.284 71 I C 0.919 177.051 176.117 0.024 0.000 1.146 71 I CA -0.134 61.186 61.300 0.035 0.000 1.425 71 I CB 0.156 38.148 38.000 -0.013 0.000 1.383 71 I HN 0.614 nan 8.210 nan 0.000 0.562 72 H N 5.395 124.487 119.070 0.037 0.000 2.757 72 H HA 0.136 4.695 4.556 0.005 0.000 0.370 72 H C 0.727 176.073 175.328 0.029 0.000 1.172 72 H CA -0.686 55.381 56.048 0.033 0.000 1.426 72 H CB 0.575 30.358 29.762 0.035 0.000 1.438 72 H HN 0.594 nan 8.280 nan 0.000 0.612 73 K N 1.104 121.547 120.400 0.072 0.000 2.400 73 K HA -0.058 4.265 4.320 0.005 0.000 0.194 73 K C 0.419 177.051 176.600 0.053 0.000 1.033 73 K CA 0.260 56.553 56.287 0.012 0.000 1.021 73 K CB 0.117 32.638 32.500 0.035 0.000 0.808 73 K HN 0.434 nan 8.250 nan 0.000 0.505 74 N N 2.428 121.276 118.700 0.248 0.000 3.117 74 N HA 0.030 4.773 4.740 0.005 0.000 0.323 74 N C -0.703 174.915 175.510 0.179 0.000 1.245 74 N CA 0.187 53.380 53.050 0.239 0.000 1.191 74 N CB -0.521 38.127 38.487 0.268 0.000 1.451 74 N HN 0.486 nan 8.380 nan 0.000 0.555 75 M N -2.619 117.013 119.600 0.054 0.000 3.069 75 M HA 0.385 4.868 4.480 0.005 0.000 0.274 75 M C -1.574 174.724 176.300 -0.004 0.000 1.146 75 M CA -1.129 54.183 55.300 0.020 0.000 0.807 75 M CB 0.789 33.372 32.600 -0.028 0.000 1.621 75 M HN -0.252 nan 8.290 nan 0.000 0.521 76 D N 1.179 121.577 120.400 -0.004 0.000 2.423 76 D HA 0.237 4.880 4.640 0.005 0.000 0.238 76 D C 0.813 177.102 176.300 -0.018 0.000 1.142 76 D CA 0.038 54.034 54.000 -0.007 0.000 0.884 76 D CB 0.618 41.415 40.800 -0.004 0.000 1.199 76 D HN 0.646 nan 8.370 nan 0.000 0.438 77 M N 0.847 120.438 119.600 -0.014 0.000 2.108 77 M HA -0.182 4.301 4.480 0.005 0.000 0.261 77 M C 1.768 178.056 176.300 -0.019 0.000 1.066 77 M CA 1.373 56.663 55.300 -0.017 0.000 1.107 77 M CB -0.152 32.441 32.600 -0.011 0.000 1.356 77 M HN 0.401 nan 8.290 nan 0.000 0.406 78 E N -0.137 120.053 120.200 -0.016 0.000 2.077 78 E HA -0.139 4.214 4.350 0.005 0.000 0.193 78 E C 2.116 178.704 176.600 -0.021 0.000 0.989 78 E CA 1.597 57.988 56.400 -0.016 0.000 0.800 78 E CB -0.548 29.145 29.700 -0.012 0.000 0.746 78 E HN 0.448 nan 8.360 nan 0.000 0.452 79 S N 1.239 116.926 115.700 -0.022 0.000 2.368 79 S HA -0.171 4.302 4.470 0.005 0.000 0.224 79 S C 2.023 176.600 174.600 -0.039 0.000 1.029 79 S CA 1.074 59.259 58.200 -0.025 0.000 0.988 79 S CB -0.159 63.031 63.200 -0.017 0.000 0.838 79 S HN 0.281 nan 8.310 nan 0.000 0.462 80 Q N 0.579 120.348 119.800 -0.052 0.000 2.123 80 Q HA -0.062 4.281 4.340 0.005 0.000 0.199 80 Q C 2.115 178.089 176.000 -0.043 0.000 0.966 80 Q CA 1.059 56.820 55.803 -0.069 0.000 0.845 80 Q CB -0.083 28.606 28.738 -0.081 0.000 0.907 80 Q HN 0.355 nan 8.270 nan 0.000 0.439 81 V N 1.804 121.698 119.914 -0.032 0.000 2.343 81 V HA -0.266 3.857 4.120 0.005 0.000 0.247 81 V C 1.920 177.999 176.094 -0.025 0.000 1.051 81 V CA 1.782 64.068 62.300 -0.024 0.000 1.036 81 V CB -0.596 31.216 31.823 -0.019 0.000 0.654 81 V HN 0.413 nan 8.190 nan 0.000 0.451 82 N N -0.102 118.579 118.700 -0.032 0.000 2.166 82 N HA -0.148 4.595 4.740 0.005 0.000 0.186 82 N C 1.843 177.321 175.510 -0.054 0.000 1.019 82 N CA 1.132 54.156 53.050 -0.044 0.000 0.856 82 N CB -0.250 38.209 38.487 -0.048 0.000 0.993 82 N HN 0.473 nan 8.380 nan 0.000 0.426 83 E N 0.537 120.716 120.200 -0.035 0.000 2.077 83 E HA -0.066 4.287 4.350 0.005 0.000 0.193 83 E C 2.148 178.759 176.600 0.019 0.000 0.989 83 E CA 0.450 56.850 56.400 0.001 0.000 0.800 83 E CB -0.379 29.337 29.700 0.027 0.000 0.746 83 E HN 0.122 nan 8.360 nan 0.000 0.452 84 V N 1.412 121.327 119.914 0.003 0.000 2.343 84 V HA -0.244 3.879 4.120 0.005 0.000 0.247 84 V C 2.413 178.509 176.094 0.003 0.000 1.051 84 V CA 1.192 63.497 62.300 0.008 0.000 1.036 84 V CB -0.439 31.384 31.823 -0.001 0.000 0.654 84 V HN 0.163 nan 8.190 nan 0.000 0.451 85 L N -0.054 121.161 121.223 -0.013 0.000 2.046 85 L HA -0.157 4.186 4.340 0.005 0.000 0.208 85 L C 2.371 179.228 176.870 -0.023 0.000 1.077 85 L CA 1.787 56.616 54.840 -0.019 0.000 0.747 85 L CB -1.107 40.935 42.059 -0.029 0.000 0.896 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 K N -1.119 119.254 120.400 -0.045 0.000 2.209 86 K HA -0.100 4.223 4.320 0.005 0.000 0.204 86 K C 1.942 178.553 176.600 0.019 0.000 1.048 86 K CA 1.036 57.288 56.287 -0.057 0.000 0.940 86 K CB -0.087 32.288 32.500 -0.209 0.000 0.729 86 K HN 0.215 nan 8.250 nan 0.000 0.451 87 V N 1.368 121.307 119.914 0.042 0.000 2.379 87 V HA -0.144 3.979 4.120 0.005 0.000 0.243 87 V C 2.072 178.185 176.094 0.032 0.000 1.035 87 V CA 1.276 63.608 62.300 0.055 0.000 1.035 87 V CB -0.245 31.614 31.823 0.060 0.000 0.673 87 V HN 0.142 nan 8.190 nan 0.000 0.457 88 K N 0.881 121.293 120.400 0.020 0.000 2.063 88 K HA -0.114 4.209 4.320 0.005 0.000 0.208 88 K C 1.662 178.268 176.600 0.011 0.000 1.048 88 K CA 1.223 57.518 56.287 0.013 0.000 0.928 88 K CB -0.621 31.883 32.500 0.008 0.000 0.713 88 K HN 0.429 nan 8.250 nan 0.000 0.442 89 N N 0.408 119.113 118.700 0.007 0.000 2.461 89 N HA -0.018 4.725 4.740 0.005 0.000 0.188 89 N C 0.360 175.876 175.510 0.010 0.000 1.134 89 N CA 0.275 53.328 53.050 0.005 0.000 0.878 89 N CB 0.384 38.870 38.487 -0.003 0.000 0.972 89 N HN -0.065 nan 8.380 nan 0.000 0.456 90 S N -0.243 115.468 115.700 0.018 0.000 2.618 90 S HA 0.338 4.811 4.470 0.005 0.000 0.242 90 S C 0.914 175.526 174.600 0.020 0.000 0.972 90 S CA -0.105 58.110 58.200 0.024 0.000 1.004 90 S CB 0.076 63.300 63.200 0.040 0.000 0.778 90 S HN 0.527 nan 8.310 nan 0.000 0.459 91 G N 0.985 109.794 108.800 0.015 0.000 2.338 91 G HA2 0.237 4.200 3.960 0.005 0.000 0.115 91 G HA3 0.237 4.200 3.960 0.005 0.000 0.115 91 G C 0.393 175.300 174.900 0.011 0.000 1.053 91 G CA -0.295 44.813 45.100 0.012 0.000 0.733 91 G HN 0.935 nan 8.290 nan 0.000 0.482 136 R N 1.014 121.524 120.500 0.016 0.000 2.543 136 R HA 0.631 4.974 4.340 0.005 0.000 0.277 136 R C -0.730 175.582 176.300 0.020 0.000 1.074 136 R CA -0.340 55.770 56.100 0.017 0.000 1.076 136 R CB 1.709 32.018 30.300 0.016 0.000 0.993 136 R HN 0.335 nan 8.270 nan 0.000 0.459 137 V N 1.289 121.216 119.914 0.020 0.000 3.012 137 V HA 0.714 4.837 4.120 0.005 0.000 0.307 137 V C -0.690 175.417 176.094 0.021 0.000 1.166 137 V CA -0.425 61.889 62.300 0.023 0.000 0.974 137 V CB 2.342 34.180 31.823 0.026 0.000 1.040 137 V HN 0.909 nan 8.190 nan 0.000 0.428 138 G N 2.910 111.724 108.800 0.024 0.000 2.537 138 G HA2 0.953 4.916 3.960 0.005 0.000 0.308 138 G HA3 0.953 4.916 3.960 0.005 0.000 0.308 138 G C -1.026 173.886 174.900 0.020 0.000 1.237 138 G CA -0.259 44.854 45.100 0.022 0.000 0.968 138 G HN 1.559 nan 8.290 nan 0.000 0.481 139 A N -0.649 122.181 122.820 0.016 0.000 2.520 139 A HA 0.866 5.189 4.320 0.005 0.000 0.298 139 A C -0.137 177.455 177.584 0.013 0.000 1.051 139 A CA -0.032 52.011 52.037 0.009 0.000 0.690 139 A CB 1.459 20.457 19.000 -0.003 0.000 1.281 139 A HN 2.004 nan 8.150 nan 0.000 0.402 140 A N 1.637 124.468 122.820 0.018 0.000 2.327 140 A HA 0.774 5.097 4.320 0.005 0.000 0.283 140 A C 0.070 177.663 177.584 0.016 0.000 1.127 140 A CA -0.182 51.870 52.037 0.026 0.000 0.810 140 A CB -0.113 18.915 19.000 0.047 0.000 1.066 140 A HN 1.764 nan 8.150 nan 0.000 0.492 141 I N -0.985 119.594 120.570 0.016 0.000 3.042 141 I HA 0.920 5.093 4.170 0.005 0.000 0.310 141 I C 0.307 176.433 176.117 0.016 0.000 1.117 141 I CA -0.989 60.319 61.300 0.013 0.000 1.003 141 I CB 2.091 40.095 38.000 0.006 0.000 1.228 141 I HN 0.636 nan 8.210 nan 0.000 0.443 142 G N 1.369 110.177 108.800 0.015 0.000 2.795 142 G HA2 0.597 4.559 3.960 0.005 0.000 0.267 142 G HA3 0.597 4.559 3.960 0.005 0.000 0.267 142 G C -0.188 174.718 174.900 0.009 0.000 1.362 142 G CA -0.614 44.495 45.100 0.015 0.000 1.048 142 G HN 0.916 nan 8.290 nan 0.000 0.547 143 V N -1.298 118.621 119.914 0.008 0.000 2.673 143 V HA 0.189 4.312 4.120 0.005 0.000 0.303 143 V C 0.731 176.827 176.094 0.003 0.000 1.046 143 V CA 0.504 62.806 62.300 0.004 0.000 1.126 143 V CB -0.084 31.741 31.823 0.004 0.000 0.934 143 V HN 0.968 nan 8.190 nan 0.000 0.487 144 N N 0.771 119.471 118.700 -0.000 0.000 2.857 144 N HA -0.204 4.538 4.740 0.005 0.000 0.242 144 N C 0.134 175.644 175.510 0.000 0.000 0.983 144 N CA 1.384 54.433 53.050 -0.001 0.000 0.934 144 N CB -1.004 37.482 38.487 -0.000 0.000 1.115 144 N HN 0.960 nan 8.380 nan 0.000 0.593 145 E N 0.735 120.935 120.200 0.001 0.000 2.346 145 E HA 0.043 4.396 4.350 0.005 0.000 0.317 145 E C 0.906 177.506 176.600 -0.000 0.000 1.404 145 E CA -0.208 56.193 56.400 0.001 0.000 1.534 145 E CB 0.152 29.855 29.700 0.003 0.000 1.309 145 E HN 0.378 nan 8.360 nan 0.000 0.499 146 I N 0.562 121.132 120.570 -0.001 0.000 2.252 146 I HA -0.211 3.962 4.170 0.005 0.000 0.245 146 I C 2.326 178.442 176.117 -0.002 0.000 1.102 146 I CA 1.174 62.472 61.300 -0.002 0.000 1.385 146 I CB -0.701 37.297 38.000 -0.002 0.000 1.064 146 I HN 0.300 nan 8.210 nan 0.000 0.414 147 E N 1.629 121.828 120.200 -0.002 0.000 2.072 147 E HA -0.213 4.140 4.350 0.005 0.000 0.191 147 E C 2.370 178.968 176.600 -0.003 0.000 0.985 147 E CA 1.233 57.631 56.400 -0.002 0.000 0.801 147 E CB -0.272 29.427 29.700 -0.002 0.000 0.750 147 E HN 0.278 nan 8.360 nan 0.000 0.452 148 R N -0.180 120.318 120.500 -0.003 0.000 2.083 148 R HA -0.153 4.190 4.340 0.005 0.000 0.237 148 R C 2.184 178.481 176.300 -0.005 0.000 1.137 148 R CA 1.603 57.700 56.100 -0.005 0.000 0.951 148 R CB -0.468 29.829 30.300 -0.004 0.000 0.851 148 R HN 0.245 nan 8.270 nan 0.000 0.434 149 A N 0.785 123.603 122.820 -0.003 0.000 1.908 149 A HA -0.196 4.127 4.320 0.005 0.000 0.218 149 A C 2.429 180.012 177.584 -0.002 0.000 1.181 149 A CA 2.497 54.533 52.037 -0.002 0.000 0.627 149 A CB -0.905 18.095 19.000 -0.001 0.000 0.818 149 A HN 0.535 nan 8.150 nan 0.000 0.445 150 K N 0.016 120.415 120.400 -0.002 0.000 2.032 150 K HA 0.013 4.336 4.320 0.005 0.000 0.209 150 K C 1.959 178.557 176.600 -0.003 0.000 1.048 150 K CA 1.679 57.964 56.287 -0.002 0.000 0.927 150 K CB -1.193 31.305 32.500 -0.002 0.000 0.712 150 K HN 0.512 nan 8.250 nan 0.000 0.441 151 L N -0.070 121.151 121.223 -0.004 0.000 2.156 151 L HA -0.034 4.309 4.340 0.005 0.000 0.208 151 L C 2.766 179.633 176.870 -0.006 0.000 1.095 151 L CA 0.831 55.668 54.840 -0.006 0.000 0.770 151 L CB -0.399 41.655 42.059 -0.007 0.000 0.914 151 L HN 0.275 nan 8.230 nan 0.000 0.439 152 L N -0.941 120.278 121.223 -0.006 0.000 2.093 152 L HA -0.164 4.178 4.340 0.005 0.000 0.208 152 L C 2.472 179.341 176.870 -0.003 0.000 1.085 152 L CA 0.696 55.532 54.840 -0.006 0.000 0.755 152 L CB -0.429 41.627 42.059 -0.006 0.000 0.904 152 L HN 0.039 nan 8.230 nan 0.000 0.435 153 V N -0.355 119.558 119.914 -0.001 0.000 2.515 153 V HA -0.231 3.892 4.120 0.005 0.000 0.250 153 V C 2.288 178.382 176.094 -0.000 0.000 1.058 153 V CA 1.580 63.880 62.300 0.000 0.000 1.064 153 V CB -0.429 31.394 31.823 0.001 0.000 0.675 153 V HN 0.450 nan 8.190 nan 0.000 0.461 154 E N 0.580 120.779 120.200 -0.002 0.000 2.106 154 E HA -0.116 4.237 4.350 0.005 0.000 0.192 154 E C 2.186 178.785 176.600 -0.003 0.000 0.984 154 E CA 1.140 57.539 56.400 -0.002 0.000 0.806 154 E CB -0.307 29.392 29.700 -0.003 0.000 0.750 154 E HN 0.577 nan 8.360 nan 0.000 0.458 155 A N 0.473 123.291 122.820 -0.004 0.000 2.248 155 A HA 0.084 4.406 4.320 0.005 0.000 0.210 155 A C 1.674 179.257 177.584 -0.002 0.000 1.174 155 A CA 0.985 53.019 52.037 -0.005 0.000 0.750 155 A CB -0.633 18.363 19.000 -0.007 0.000 0.780 155 A HN 0.357 nan 8.150 nan 0.000 0.478 156 G N -1.507 107.293 108.800 0.000 0.000 2.149 156 G HA2 -0.148 3.815 3.960 0.005 0.000 0.235 156 G HA3 -0.148 3.815 3.960 0.005 0.000 0.235 156 G C 0.286 175.189 174.900 0.005 0.000 1.018 156 G CA 0.192 45.293 45.100 0.003 0.000 0.728 156 G HN 1.094 nan 8.290 nan 0.000 0.508 157 V N -0.202 119.714 119.914 0.004 0.000 2.763 157 V HA 0.263 4.386 4.120 0.005 0.000 0.306 157 V C 1.444 177.543 176.094 0.009 0.000 1.059 157 V CA 1.577 63.881 62.300 0.007 0.000 1.138 157 V CB 0.827 32.653 31.823 0.005 0.000 0.940 157 V HN 0.442 nan 8.190 nan 0.000 0.489 158 D N 3.199 123.606 120.400 0.012 0.000 2.240 158 D HA 0.153 4.796 4.640 0.005 0.000 0.206 158 D C -0.329 175.979 176.300 0.014 0.000 0.963 158 D CA 0.698 54.706 54.000 0.013 0.000 0.863 158 D CB 0.354 41.163 40.800 0.015 0.000 0.973 158 D HN 0.386 nan 8.370 nan 0.000 0.501 159 V N 1.344 121.267 119.914 0.015 0.000 2.841 159 V HA 0.286 4.409 4.120 0.005 0.000 0.310 159 V C -0.895 175.207 176.094 0.014 0.000 1.090 159 V CA -0.939 61.370 62.300 0.015 0.000 0.930 159 V CB 2.754 34.589 31.823 0.019 0.000 1.014 159 V HN -0.035 nan 8.190 nan 0.000 0.425 160 I N 3.766 124.343 120.570 0.011 0.000 2.359 160 I HA 0.397 4.570 4.170 0.005 0.000 0.294 160 I C -0.172 175.953 176.117 0.012 0.000 0.987 160 I CA -0.485 60.822 61.300 0.010 0.000 1.225 160 I CB 1.869 39.873 38.000 0.006 0.000 1.366 160 I HN 0.308 nan 8.210 nan 0.000 0.466 161 V N 7.621 127.544 119.914 0.016 0.000 2.277 161 V HA 0.252 4.375 4.120 0.005 0.000 0.269 161 V C 0.409 176.513 176.094 0.017 0.000 1.036 161 V CA -0.588 61.723 62.300 0.019 0.000 0.821 161 V CB 1.310 33.149 31.823 0.026 0.000 1.052 161 V HN 0.479 nan 8.190 nan 0.000 0.462 162 L N 4.530 125.760 121.223 0.011 0.000 2.515 162 L HA 0.239 4.582 4.340 0.005 0.000 0.281 162 L C -0.195 176.682 176.870 0.012 0.000 1.131 162 L CA 0.188 55.033 54.840 0.009 0.000 0.905 162 L CB 0.191 42.251 42.059 0.001 0.000 1.246 162 L HN 0.580 nan 8.230 nan 0.000 0.463 163 D N 2.495 122.906 120.400 0.018 0.000 2.232 163 D HA 0.402 5.045 4.640 0.005 0.000 0.242 163 D C -0.583 175.731 176.300 0.024 0.000 1.093 163 D CA 0.193 54.208 54.000 0.024 0.000 0.845 163 D CB 1.924 42.743 40.800 0.032 0.000 1.124 163 D HN 0.334 nan 8.370 nan 0.000 0.467 164 S N 0.515 116.231 115.700 0.027 0.000 2.556 164 S HA 0.573 5.046 4.470 0.005 0.000 0.271 164 S C 0.570 175.201 174.600 0.052 0.000 1.135 164 S CA -0.322 57.899 58.200 0.035 0.000 0.858 164 S CB 1.574 64.789 63.200 0.025 0.000 1.114 164 S HN 0.304 nan 8.310 nan 0.000 0.468 165 A N 1.652 124.511 122.820 0.065 0.000 2.015 165 A HA 0.086 4.408 4.320 0.005 0.000 0.219 165 A C 0.724 178.394 177.584 0.144 0.000 1.163 165 A CA 1.501 53.586 52.037 0.079 0.000 0.646 165 A CB -0.510 18.527 19.000 0.061 0.000 0.806 165 A HN 0.859 nan 8.150 nan 0.000 0.448 166 H N -1.474 117.609 119.070 0.021 0.000 2.854 166 H HA 0.483 5.042 4.556 0.005 0.000 0.275 166 H C 1.034 176.388 175.328 0.044 0.000 1.198 166 H CA -0.618 55.449 56.048 0.031 0.000 1.489 166 H CB 0.354 30.132 29.762 0.027 0.000 1.519 166 H HN 0.024 nan 8.280 nan 0.000 0.503 167 G N 1.426 110.188 108.800 -0.065 0.000 2.509 167 G HA2 -0.185 3.778 3.960 0.005 0.000 0.218 167 G HA3 -0.185 3.778 3.960 0.005 0.000 0.218 167 G C 0.676 175.488 174.900 -0.148 0.000 1.124 167 G CA 0.105 45.148 45.100 -0.093 0.000 0.776 167 G HN 0.709 nan 8.290 nan 0.000 0.547 168 H N 0.664 119.426 119.070 -0.514 0.000 2.638 168 H HA 0.454 5.013 4.556 0.005 0.000 0.232 168 H C -0.323 174.736 175.328 -0.448 0.000 1.756 168 H CA -0.592 55.206 56.048 -0.416 0.000 1.234 168 H CB -0.099 29.507 29.762 -0.261 0.000 1.616 168 H HN 0.162 nan 8.280 nan 0.000 0.510 169 S N 1.198 116.742 115.700 -0.259 0.000 2.607 169 S HA 0.131 4.604 4.470 0.005 0.000 0.303 169 S C 1.240 175.773 174.600 -0.111 0.000 1.086 169 S CA -0.809 57.282 58.200 -0.182 0.000 0.995 169 S CB 2.157 65.287 63.200 -0.116 0.000 1.084 169 S HN 0.477 nan 8.310 nan 0.000 0.507 170 L N 2.166 123.337 121.223 -0.086 0.000 2.017 170 L HA -0.182 4.161 4.340 0.005 0.000 0.208 170 L C 1.812 178.658 176.870 -0.040 0.000 1.073 170 L CA 1.603 56.408 54.840 -0.059 0.000 0.745 170 L CB -0.450 41.581 42.059 -0.046 0.000 0.894 170 L HN 0.732 nan 8.230 nan 0.000 0.432 171 N N -0.467 118.213 118.700 -0.033 0.000 2.166 171 N HA -0.195 4.548 4.740 0.005 0.000 0.186 171 N C 1.756 177.253 175.510 -0.021 0.000 1.019 171 N CA 0.909 53.947 53.050 -0.021 0.000 0.856 171 N CB 0.135 38.614 38.487 -0.013 0.000 0.993 171 N HN 0.252 nan 8.380 nan 0.000 0.426 172 I N 1.335 121.887 120.570 -0.030 0.000 2.202 172 I HA -0.188 3.985 4.170 0.005 0.000 0.242 172 I C 2.120 178.224 176.117 -0.022 0.000 1.091 172 I CA 1.196 62.480 61.300 -0.026 0.000 1.368 172 I CB -0.809 37.169 38.000 -0.038 0.000 1.058 172 I HN 0.168 nan 8.210 nan 0.000 0.410 173 I N 1.048 121.603 120.570 -0.024 0.000 2.226 173 I HA -0.314 3.859 4.170 0.005 0.000 0.245 173 I C 2.755 178.861 176.117 -0.018 0.000 1.100 173 I CA 1.368 62.657 61.300 -0.019 0.000 1.374 173 I CB -0.359 37.631 38.000 -0.017 0.000 1.057 173 I HN 0.289 nan 8.210 nan 0.000 0.413 174 R N 0.248 120.737 120.500 -0.019 0.000 2.148 174 R HA -0.044 4.299 4.340 0.005 0.000 0.223 174 R C 1.887 178.180 176.300 -0.012 0.000 1.088 174 R CA 1.505 57.596 56.100 -0.015 0.000 0.985 174 R CB -1.072 29.219 30.300 -0.015 0.000 0.880 174 R HN 0.136 nan 8.270 nan 0.000 0.451 175 T N 1.859 116.406 114.554 -0.012 0.000 2.777 175 T HA -0.035 4.318 4.350 0.005 0.000 0.266 175 T C 1.788 176.483 174.700 -0.009 0.000 1.040 175 T CA 1.022 63.117 62.100 -0.009 0.000 1.141 175 T CB -0.139 68.725 68.868 -0.008 0.000 0.868 175 T HN 0.160 nan 8.240 nan 0.000 0.444 176 L N 0.624 121.840 121.223 -0.012 0.000 2.017 176 L HA -0.129 4.213 4.340 0.005 0.000 0.208 176 L C 2.576 179.439 176.870 -0.013 0.000 1.073 176 L CA 1.653 56.485 54.840 -0.013 0.000 0.745 176 L CB -0.253 41.795 42.059 -0.018 0.000 0.894 176 L HN 0.201 nan 8.230 nan 0.000 0.432 177 K N -0.530 119.862 120.400 -0.013 0.000 2.148 177 K HA -0.233 4.089 4.320 0.005 0.000 0.204 177 K C 1.905 178.499 176.600 -0.009 0.000 1.050 177 K CA 1.375 57.654 56.287 -0.012 0.000 0.942 177 K CB -0.024 32.468 32.500 -0.013 0.000 0.724 177 K HN 0.399 nan 8.250 nan 0.000 0.446 178 E N 0.875 121.070 120.200 -0.008 0.000 2.152 178 E HA -0.100 4.253 4.350 0.005 0.000 0.192 178 E C 1.902 178.499 176.600 -0.005 0.000 0.983 178 E CA 0.465 56.861 56.400 -0.006 0.000 0.818 178 E CB 0.122 29.819 29.700 -0.006 0.000 0.758 178 E HN 0.216 nan 8.360 nan 0.000 0.467 179 I N 0.843 121.410 120.570 -0.005 0.000 2.163 179 I HA -0.252 3.921 4.170 0.005 0.000 0.240 179 I C 2.379 178.494 176.117 -0.004 0.000 1.081 179 I CA 0.849 62.147 61.300 -0.004 0.000 1.353 179 I CB -0.137 37.861 38.000 -0.004 0.000 1.054 179 I HN -0.032 nan 8.210 nan 0.000 0.407 180 K N 0.785 121.182 120.400 -0.005 0.000 2.152 180 K HA -0.141 4.182 4.320 0.005 0.000 0.206 180 K C 2.253 178.851 176.600 -0.004 0.000 1.048 180 K CA 1.859 58.143 56.287 -0.005 0.000 0.933 180 K CB -0.475 32.020 32.500 -0.007 0.000 0.721 180 K HN 0.450 nan 8.250 nan 0.000 0.447 181 S N 0.176 115.874 115.700 -0.004 0.000 2.436 181 S HA 0.007 4.480 4.470 0.005 0.000 0.228 181 S C 1.711 176.310 174.600 -0.002 0.000 1.014 181 S CA 0.660 58.858 58.200 -0.003 0.000 0.950 181 S CB 0.126 63.323 63.200 -0.004 0.000 0.784 181 S HN 0.226 nan 8.310 nan 0.000 0.504 182 K N 0.478 120.876 120.400 -0.002 0.000 2.370 182 K HA 0.374 4.696 4.320 0.005 0.000 0.194 182 K C 0.601 177.201 176.600 -0.001 0.000 1.070 182 K CA 0.305 56.591 56.287 -0.002 0.000 0.998 182 K CB 0.458 32.957 32.500 -0.002 0.000 0.911 182 K HN 0.612 nan 8.250 nan 0.000 0.533 183 M N -1.615 117.985 119.600 -0.001 0.000 2.622 183 M HA 0.363 4.846 4.480 0.005 0.000 0.276 183 M C -1.829 174.471 176.300 0.001 0.000 1.265 183 M CA -0.786 54.514 55.300 0.000 0.000 0.850 183 M CB 1.992 34.592 32.600 -0.000 0.000 1.720 183 M HN -0.274 nan 8.290 nan 0.000 0.465 184 N N 1.761 120.462 118.700 0.002 0.000 2.546 184 N HA 0.652 5.394 4.740 0.005 0.000 0.238 184 N C -2.187 173.325 175.510 0.004 0.000 0.984 184 N CA -0.159 52.892 53.050 0.003 0.000 0.935 184 N CB 1.077 39.566 38.487 0.004 0.000 1.122 184 N HN 0.683 nan 8.380 nan 0.000 0.510 185 I N 1.866 122.439 120.570 0.004 0.000 2.828 185 I HA 0.199 4.372 4.170 0.005 0.000 0.295 185 I C -1.525 174.596 176.117 0.006 0.000 1.459 185 I CA -0.555 60.749 61.300 0.006 0.000 1.015 185 I CB 2.038 40.041 38.000 0.005 0.000 1.345 185 I HN 0.287 nan 8.210 nan 0.000 0.449 186 D N 4.662 125.068 120.400 0.009 0.000 2.348 186 D HA 0.481 5.124 4.640 0.005 0.000 0.253 186 D C -0.817 175.489 176.300 0.009 0.000 1.161 186 D CA 0.475 54.481 54.000 0.010 0.000 0.876 186 D CB 1.081 41.890 40.800 0.015 0.000 1.160 186 D HN 0.228 nan 8.370 nan 0.000 0.459 187 V N 3.921 123.839 119.914 0.005 0.000 2.409 187 V HA 0.360 4.483 4.120 0.005 0.000 0.291 187 V C 0.283 176.379 176.094 0.004 0.000 1.020 187 V CA -0.829 61.473 62.300 0.004 0.000 0.848 187 V CB 1.373 33.195 31.823 -0.002 0.000 0.990 187 V HN 0.421 nan 8.190 nan 0.000 0.430 188 I N 4.897 125.472 120.570 0.008 0.000 2.342 188 I HA 0.410 4.582 4.170 0.005 0.000 0.291 188 I C -0.404 175.715 176.117 0.004 0.000 1.010 188 I CA -0.394 60.911 61.300 0.009 0.000 1.308 188 I CB 1.607 39.618 38.000 0.018 0.000 1.400 188 I HN 0.320 nan 8.210 nan 0.000 0.488 189 V N 5.545 125.457 119.914 -0.004 0.000 2.495 189 V HA 0.900 5.023 4.120 0.005 0.000 0.298 189 V C 0.372 176.461 176.094 -0.008 0.000 1.031 189 V CA -0.338 61.957 62.300 -0.008 0.000 0.871 189 V CB 1.395 33.206 31.823 -0.020 0.000 0.988 189 V HN 0.973 nan 8.190 nan 0.000 0.432 190 G N 3.052 111.851 108.800 -0.001 0.000 2.606 190 G HA2 0.502 4.465 3.960 0.005 0.000 0.300 190 G HA3 0.502 4.465 3.960 0.005 0.000 0.300 190 G C -1.756 173.152 174.900 0.014 0.000 1.360 190 G CA -0.806 44.296 45.100 0.004 0.000 0.783 190 G HN 0.516 nan 8.290 nan 0.000 0.484 191 N N -0.628 118.090 118.700 0.030 0.000 2.456 191 N HA 0.711 5.453 4.740 0.005 0.000 0.296 191 N C 0.046 175.580 175.510 0.040 0.000 1.102 191 N CA -0.363 52.706 53.050 0.032 0.000 0.924 191 N CB 2.075 40.587 38.487 0.041 0.000 1.186 191 N HN 0.800 nan 8.380 nan 0.000 0.492 192 V N -1.615 118.310 119.914 0.018 0.000 3.141 192 V HA 0.763 4.886 4.120 0.005 0.000 0.312 192 V C 0.279 176.375 176.094 0.004 0.000 1.157 192 V CA -0.800 61.508 62.300 0.012 0.000 1.041 192 V CB 1.711 33.503 31.823 -0.052 0.000 1.071 192 V HN 0.438 nan 8.190 nan 0.000 0.441 193 V N -2.477 117.438 119.914 0.002 0.000 3.400 193 V HA 0.397 4.520 4.120 0.005 0.000 0.281 193 V C 0.530 176.612 176.094 -0.021 0.000 1.617 193 V CA 0.738 63.032 62.300 -0.010 0.000 1.044 193 V CB -0.351 31.471 31.823 -0.001 0.000 0.858 193 V HN 1.299 nan 8.190 nan 0.000 0.425 194 T N -1.385 113.149 114.554 -0.032 0.000 2.940 194 T HA 0.521 4.873 4.350 0.005 0.000 0.288 194 T C 0.826 175.484 174.700 -0.070 0.000 1.033 194 T CA 0.246 62.324 62.100 -0.038 0.000 1.033 194 T CB 2.225 71.085 68.868 -0.013 0.000 1.079 194 T HN 0.375 nan 8.240 nan 0.000 0.496 195 E N 1.163 121.335 120.200 -0.048 0.000 2.216 195 E HA -0.128 4.224 4.350 0.005 0.000 0.192 195 E C 1.193 177.755 176.600 -0.062 0.000 0.988 195 E CA 0.970 57.343 56.400 -0.045 0.000 0.834 195 E CB -0.273 29.416 29.700 -0.017 0.000 0.772 195 E HN 0.798 nan 8.360 nan 0.000 0.479 196 E N 2.004 122.165 120.200 -0.065 0.000 2.072 196 E HA -0.045 4.308 4.350 0.005 0.000 0.191 196 E C 2.123 178.579 176.600 -0.240 0.000 0.985 196 E CA 1.518 57.880 56.400 -0.063 0.000 0.801 196 E CB -0.391 29.328 29.700 0.031 0.000 0.750 196 E HN 0.401 nan 8.360 nan 0.000 0.452 197 A N 0.530 123.056 122.820 -0.491 0.000 1.877 197 A HA -0.185 4.138 4.320 0.005 0.000 0.216 197 A C 2.351 179.674 177.584 -0.436 0.000 1.186 197 A CA 2.014 53.466 52.037 -0.976 0.000 0.620 197 A CB -1.074 17.481 19.000 -0.741 0.000 0.822 197 A HN 0.268 nan 8.150 nan 0.000 0.443 198 T N -0.290 114.117 114.554 -0.245 0.000 2.746 198 T HA -0.159 4.194 4.350 0.005 0.000 0.267 198 T C 1.976 176.586 174.700 -0.151 0.000 1.039 198 T CA 1.658 63.667 62.100 -0.152 0.000 1.142 198 T CB -0.184 68.628 68.868 -0.093 0.000 0.866 198 T HN 0.570 nan 8.240 nan 0.000 0.444 199 K N 0.885 121.205 120.400 -0.134 0.000 2.026 199 K HA -0.160 4.163 4.320 0.005 0.000 0.208 199 K C 2.403 178.905 176.600 -0.165 0.000 1.048 199 K CA 1.627 57.830 56.287 -0.140 0.000 0.929 199 K CB -0.113 32.358 32.500 -0.050 0.000 0.713 199 K HN 0.380 nan 8.250 nan 0.000 0.439 200 E N 0.416 120.552 120.200 -0.107 0.000 2.110 200 E HA -0.169 4.184 4.350 0.005 0.000 0.193 200 E C 2.053 178.609 176.600 -0.073 0.000 0.988 200 E CA 0.982 57.353 56.400 -0.048 0.000 0.804 200 E CB 0.029 29.780 29.700 0.085 0.000 0.745 200 E HN 0.296 nan 8.360 nan 0.000 0.458 201 L N 0.340 121.505 121.223 -0.096 0.000 2.056 201 L HA -0.151 4.192 4.340 0.005 0.000 0.207 201 L C 2.456 179.254 176.870 -0.120 0.000 1.078 201 L CA 0.809 55.597 54.840 -0.087 0.000 0.749 201 L CB -0.343 41.666 42.059 -0.083 0.000 0.901 201 L HN 0.219 nan 8.230 nan 0.000 0.433 202 I N -0.117 120.342 120.570 -0.185 0.000 2.226 202 I HA -0.269 3.904 4.170 0.005 0.000 0.245 202 I C 2.388 178.338 176.117 -0.278 0.000 1.100 202 I CA 1.341 62.485 61.300 -0.261 0.000 1.374 202 I CB -0.276 37.465 38.000 -0.432 0.000 1.057 202 I HN 0.281 nan 8.210 nan 0.000 0.413 203 E N 0.649 120.685 120.200 -0.273 0.000 2.204 203 E HA -0.205 4.148 4.350 0.005 0.000 0.195 203 E C 1.329 177.865 176.600 -0.108 0.000 0.990 203 E CA 1.185 57.470 56.400 -0.192 0.000 0.821 203 E CB -0.156 29.458 29.700 -0.142 0.000 0.750 203 E HN 0.537 nan 8.360 nan 0.000 0.477 204 N N -1.323 117.323 118.700 -0.090 0.000 2.336 204 N HA 0.083 4.826 4.740 0.005 0.000 0.189 204 N C 0.455 175.936 175.510 -0.049 0.000 1.113 204 N CA 0.484 53.501 53.050 -0.056 0.000 0.858 204 N CB 1.432 39.894 38.487 -0.040 0.000 0.970 204 N HN 0.190 nan 8.380 nan 0.000 0.471 205 G N -0.725 108.037 108.800 -0.063 0.000 2.164 205 G HA2 -0.140 3.823 3.960 0.005 0.000 0.154 205 G HA3 -0.140 3.823 3.960 0.005 0.000 0.154 205 G C 0.026 174.901 174.900 -0.041 0.000 1.014 205 G CA -0.230 44.843 45.100 -0.046 0.000 0.683 205 G HN 0.423 nan 8.290 nan 0.000 0.500 206 A N 0.492 123.279 122.820 -0.054 0.000 2.454 206 A HA 0.548 4.871 4.320 0.005 0.000 0.260 206 A C 1.034 178.598 177.584 -0.033 0.000 1.106 206 A CA 0.729 52.741 52.037 -0.042 0.000 0.780 206 A CB 0.259 19.229 19.000 -0.051 0.000 1.044 206 A HN 0.259 nan 8.150 nan 0.000 0.498 207 D N 1.961 122.353 120.400 -0.012 0.000 2.346 207 D HA 0.149 4.792 4.640 0.005 0.000 0.206 207 D C 0.783 177.090 176.300 0.013 0.000 1.001 207 D CA 1.173 55.175 54.000 0.003 0.000 0.871 207 D CB 0.613 41.419 40.800 0.010 0.000 0.943 207 D HN 0.657 nan 8.370 nan 0.000 0.518 208 G N 0.573 109.376 108.800 0.006 0.000 2.706 208 G HA2 0.500 4.463 3.960 0.005 0.000 0.297 208 G HA3 0.500 4.463 3.960 0.005 0.000 0.297 208 G C -1.247 173.654 174.900 0.001 0.000 1.403 208 G CA -0.439 44.669 45.100 0.014 0.000 0.954 208 G HN -0.104 nan 8.290 nan 0.000 0.500 209 I N 1.025 121.595 120.570 0.002 0.000 2.389 209 I HA 0.396 4.569 4.170 0.005 0.000 0.288 209 I C -0.089 176.029 176.117 0.002 0.000 0.999 209 I CA -1.012 60.282 61.300 -0.011 0.000 1.129 209 I CB 1.639 39.622 38.000 -0.027 0.000 1.288 209 I HN 0.432 nan 8.210 nan 0.000 0.444 210 K N 5.409 125.812 120.400 0.004 0.000 2.234 210 K HA 0.596 4.919 4.320 0.005 0.000 0.277 210 K C -1.108 175.499 176.600 0.013 0.000 1.038 210 K CA -0.382 55.915 56.287 0.017 0.000 0.888 210 K CB 1.287 33.801 32.500 0.023 0.000 1.091 210 K HN 0.392 nan 8.250 nan 0.000 0.467 211 V N 2.842 122.768 119.914 0.019 0.000 2.417 211 V HA 0.753 4.876 4.120 0.005 0.000 0.291 211 V C 0.068 176.175 176.094 0.022 0.000 1.024 211 V CA -0.436 61.871 62.300 0.012 0.000 0.861 211 V CB 1.443 33.267 31.823 0.002 0.000 0.985 211 V HN 0.967 nan 8.190 nan 0.000 0.436 212 G N 5.218 114.028 108.800 0.017 0.000 2.225 212 G HA2 0.146 4.109 3.960 0.005 0.000 0.184 212 G HA3 0.146 4.109 3.960 0.005 0.000 0.184 212 G C -1.241 173.672 174.900 0.023 0.000 2.549 212 G CA -0.777 44.334 45.100 0.019 0.000 0.925 212 G HN 0.569 nan 8.290 nan 0.000 0.550 213 I N 2.539 123.117 120.570 0.014 0.000 2.437 213 I HA 0.611 4.784 4.170 0.005 0.000 0.279 213 I C 1.166 177.283 176.117 -0.001 0.000 1.028 213 I CA 0.512 61.822 61.300 0.017 0.000 1.142 213 I CB 1.378 39.396 38.000 0.029 0.000 1.266 213 I HN 1.090 nan 8.210 nan 0.000 0.461 214 G N 6.694 115.495 108.800 0.002 0.000 2.541 214 G HA2 -0.145 3.817 3.960 0.005 0.000 0.201 214 G HA3 -0.145 3.817 3.960 0.005 0.000 0.201 214 G C -1.493 173.407 174.900 -0.000 0.000 1.026 214 G CA -0.030 45.067 45.100 -0.006 0.000 0.687 214 G HN 0.493 nan 8.290 nan 0.000 0.492 215 P HA 0.237 nan 4.420 nan 0.000 0.240 215 P C 1.298 178.627 177.300 0.048 0.000 1.190 215 P CA 1.176 64.286 63.100 0.017 0.000 0.781 215 P CB -0.193 31.511 31.700 0.007 0.000 0.931 216 G N 1.419 110.247 108.800 0.047 0.000 2.225 216 G HA2 0.092 4.055 3.960 0.005 0.000 0.245 216 G HA3 0.092 4.055 3.960 0.005 0.000 0.245 216 G C 1.287 176.223 174.900 0.062 0.000 1.249 216 G CA 0.429 45.566 45.100 0.061 0.000 0.919 216 G HN 0.246 nan 8.290 nan 0.000 0.486 217 S N 2.623 118.373 115.700 0.084 0.000 2.407 217 S HA -0.230 4.243 4.470 0.005 0.000 0.235 217 S C 1.894 176.551 174.600 0.095 0.000 1.036 217 S CA 1.471 59.724 58.200 0.088 0.000 1.013 217 S CB -0.116 63.145 63.200 0.102 0.000 0.820 217 S HN 0.466 nan 8.310 nan 0.000 0.476 218 I N 0.537 121.159 120.570 0.087 0.000 3.928 218 I HA 0.361 4.534 4.170 0.005 0.000 0.335 218 I C 0.620 176.722 176.117 -0.026 0.000 1.325 218 I CA -0.713 60.585 61.300 -0.003 0.000 1.107 218 I CB 0.120 38.008 38.000 -0.187 0.000 1.014 218 I HN 0.548 nan 8.210 nan 0.000 0.400 219 C N 0.639 119.940 119.300 0.002 0.000 2.536 219 C HA 0.503 4.966 4.460 0.005 0.000 0.396 219 C C 1.624 176.612 174.990 -0.003 0.000 1.279 219 C CA 0.444 59.461 59.018 -0.003 0.000 2.148 219 C CB -0.097 27.649 27.740 0.009 0.000 2.584 219 C HN 0.629 nan 8.230 nan 0.000 0.579 220 T N 0.514 115.063 114.554 -0.008 0.000 3.231 220 T HA 0.108 4.461 4.350 0.005 0.000 0.292 220 T C 0.970 175.665 174.700 -0.008 0.000 1.001 220 T CA 0.275 62.371 62.100 -0.007 0.000 0.920 220 T CB -0.271 68.592 68.868 -0.009 0.000 1.140 220 T HN 0.707 nan 8.240 nan 0.000 0.525 221 T N 2.318 116.867 114.554 -0.008 0.000 2.803 221 T HA -0.067 4.285 4.350 0.005 0.000 0.269 221 T C 2.018 176.709 174.700 -0.015 0.000 1.052 221 T CA 1.027 63.120 62.100 -0.011 0.000 1.136 221 T CB -0.182 68.680 68.868 -0.009 0.000 0.864 221 T HN 0.435 nan 8.240 nan 0.000 0.467 222 R N 0.112 120.605 120.500 -0.012 0.000 2.152 222 R HA 0.074 4.417 4.340 0.005 0.000 0.232 222 R C 2.134 178.427 176.300 -0.012 0.000 1.117 222 R CA 1.047 57.139 56.100 -0.013 0.000 0.981 222 R CB -0.298 29.996 30.300 -0.011 0.000 0.870 222 R HN 0.434 nan 8.270 nan 0.000 0.451 223 I N -0.829 119.735 120.570 -0.010 0.000 2.810 223 I HA -0.120 4.053 4.170 0.005 0.000 0.262 223 I C 1.992 178.103 176.117 -0.010 0.000 1.131 223 I CA 0.403 61.698 61.300 -0.008 0.000 1.453 223 I CB 0.157 38.154 38.000 -0.006 0.000 1.161 223 I HN -0.119 nan 8.210 nan 0.000 0.444 224 V N 0.844 120.752 119.914 -0.011 0.000 2.379 224 V HA -0.106 4.017 4.120 0.005 0.000 0.245 224 V C 2.268 178.354 176.094 -0.015 0.000 1.044 224 V CA 2.010 64.303 62.300 -0.011 0.000 1.036 224 V CB -0.584 31.233 31.823 -0.011 0.000 0.664 224 V HN 0.471 nan 8.190 nan 0.000 0.453 225 A N -1.156 121.653 122.820 -0.019 0.000 2.229 225 A HA 0.480 4.803 4.320 0.005 0.000 0.211 225 A C 1.858 179.426 177.584 -0.027 0.000 1.193 225 A CA 0.864 52.886 52.037 -0.025 0.000 0.879 225 A CB 0.143 19.123 19.000 -0.034 0.000 0.911 225 A HN 1.186 nan 8.150 nan 0.000 0.492 226 G N -0.528 108.259 108.800 -0.022 0.000 2.221 226 G HA2 -0.151 3.812 3.960 0.005 0.000 0.265 226 G HA3 -0.151 3.812 3.960 0.005 0.000 0.265 226 G C -0.008 174.876 174.900 -0.027 0.000 1.041 226 G CA 0.444 45.531 45.100 -0.022 0.000 0.807 226 G HN 0.923 nan 8.290 nan 0.000 0.502 227 V N -0.496 119.399 119.914 -0.032 0.000 2.628 227 V HA 0.999 5.122 4.120 0.005 0.000 0.306 227 V C 0.680 176.754 176.094 -0.033 0.000 1.045 227 V CA 0.349 62.625 62.300 -0.041 0.000 0.905 227 V CB 1.767 33.552 31.823 -0.064 0.000 0.997 227 V HN 1.700 nan 8.190 nan 0.000 0.436 228 G N 2.385 111.167 108.800 -0.031 0.000 2.347 228 G HA2 0.436 4.399 3.960 0.005 0.000 0.303 228 G HA3 0.436 4.399 3.960 0.005 0.000 0.303 228 G C -2.122 172.761 174.900 -0.028 0.000 1.481 228 G CA -0.467 44.617 45.100 -0.026 0.000 0.914 228 G HN 0.665 nan 8.290 nan 0.000 0.638 229 V N 1.615 121.509 119.914 -0.032 0.000 2.569 229 V HA 0.526 4.649 4.120 0.005 0.000 0.301 229 V C -2.152 173.902 176.094 -0.067 0.000 1.044 229 V CA -1.361 60.914 62.300 -0.042 0.000 0.874 229 V CB 2.237 34.039 31.823 -0.034 0.000 1.002 229 V HN 0.671 nan 8.190 nan 0.000 0.424 230 P HA -0.003 nan 4.420 nan 0.000 0.264 230 P C 0.533 177.715 177.300 -0.196 0.000 1.179 230 P CA 0.319 63.338 63.100 -0.134 0.000 0.763 230 P CB 0.669 32.297 31.700 -0.120 0.000 0.806 231 Q N 3.213 122.824 119.800 -0.315 0.000 2.084 231 Q HA -0.157 4.186 4.340 0.005 0.000 0.202 231 Q C 1.655 177.425 176.000 -0.383 0.000 0.978 231 Q CA 1.833 57.405 55.803 -0.385 0.000 0.844 231 Q CB -0.529 27.853 28.738 -0.594 0.000 0.898 231 Q HN 0.376 nan 8.270 nan 0.000 0.426 232 I N -0.059 120.224 120.570 -0.478 0.000 2.179 232 I HA -0.260 3.913 4.170 0.005 0.000 0.242 232 I C 1.989 178.003 176.117 -0.172 0.000 1.088 232 I CA 1.773 62.885 61.300 -0.313 0.000 1.357 232 I CB -1.517 36.273 38.000 -0.350 0.000 1.051 232 I HN 0.259 nan 8.210 nan 0.000 0.409 233 T N 1.333 115.800 114.554 -0.145 0.000 2.788 233 T HA -0.123 4.230 4.350 0.005 0.000 0.268 233 T C 2.025 176.686 174.700 -0.065 0.000 1.044 233 T CA 1.499 63.555 62.100 -0.074 0.000 1.139 233 T CB -0.296 68.537 68.868 -0.058 0.000 0.867 233 T HN 0.459 nan 8.240 nan 0.000 0.454 234 A N 1.098 123.867 122.820 -0.086 0.000 1.902 234 A HA -0.008 4.315 4.320 0.005 0.000 0.217 234 A C 2.258 179.810 177.584 -0.054 0.000 1.181 234 A CA 1.206 53.204 52.037 -0.064 0.000 0.623 234 A CB -0.707 18.253 19.000 -0.068 0.000 0.818 234 A HN 0.537 nan 8.150 nan 0.000 0.443 235 I N -0.603 119.930 120.570 -0.061 0.000 2.315 235 I HA -0.221 3.952 4.170 0.005 0.000 0.248 235 I C 2.458 178.545 176.117 -0.050 0.000 1.117 235 I CA 1.347 62.621 61.300 -0.043 0.000 1.404 235 I CB -0.440 37.549 38.000 -0.018 0.000 1.071 235 I HN 0.396 nan 8.210 nan 0.000 0.419 236 E N 1.113 121.289 120.200 -0.041 0.000 2.058 236 E HA -0.254 4.099 4.350 0.005 0.000 0.194 236 E C 2.185 178.767 176.600 -0.031 0.000 0.997 236 E CA 1.351 57.737 56.400 -0.023 0.000 0.801 236 E CB -0.021 29.687 29.700 0.012 0.000 0.746 236 E HN 0.412 nan 8.360 nan 0.000 0.450 237 K N 0.096 120.478 120.400 -0.029 0.000 2.009 237 K HA -0.142 4.181 4.320 0.005 0.000 0.210 237 K C 2.279 178.858 176.600 -0.035 0.000 1.049 237 K CA 1.605 57.876 56.287 -0.027 0.000 0.929 237 K CB -0.196 32.289 32.500 -0.025 0.000 0.714 237 K HN 0.192 nan 8.250 nan 0.000 0.440 238 C N 0.377 119.651 119.300 -0.044 0.000 2.446 238 C HA -0.006 4.457 4.460 0.005 0.000 0.279 238 C C 2.741 177.697 174.990 -0.057 0.000 1.366 238 C CA 0.567 59.556 59.018 -0.048 0.000 1.763 238 C CB -0.622 27.089 27.740 -0.049 0.000 1.929 238 C HN 0.431 nan 8.230 nan 0.000 0.509 239 S N 1.635 117.285 115.700 -0.083 0.000 2.383 239 S HA -0.135 4.338 4.470 0.005 0.000 0.227 239 S C 2.049 176.585 174.600 -0.107 0.000 1.026 239 S CA 1.567 59.685 58.200 -0.136 0.000 0.981 239 S CB -0.393 62.686 63.200 -0.201 0.000 0.818 239 S HN 0.864 nan 8.310 nan 0.000 0.472 240 S N 0.786 116.446 115.700 -0.067 0.000 2.500 240 S HA 0.005 4.478 4.470 0.005 0.000 0.239 240 S C 1.508 176.099 174.600 -0.016 0.000 0.989 240 S CA 0.694 58.868 58.200 -0.044 0.000 0.951 240 S CB -0.284 62.899 63.200 -0.027 0.000 0.759 240 S HN 0.301 nan 8.310 nan 0.000 0.523 241 V N 0.919 120.837 119.914 0.008 0.000 2.743 241 V HA 0.318 4.441 4.120 0.005 0.000 0.237 241 V C 2.853 179.044 176.094 0.162 0.000 1.113 241 V CA 0.880 63.233 62.300 0.089 0.000 1.141 241 V CB -0.872 30.997 31.823 0.077 0.000 0.873 241 V HN 0.536 nan 8.190 nan 0.000 0.486 242 A N 0.956 123.823 122.820 0.078 0.000 2.014 242 A HA -0.141 4.182 4.320 0.005 0.000 0.218 242 A C 2.438 180.061 177.584 0.064 0.000 1.163 242 A CA 1.907 54.002 52.037 0.096 0.000 0.652 242 A CB -0.569 18.436 19.000 0.008 0.000 0.808 242 A HN 0.656 nan 8.150 nan 0.000 0.449 243 S N 0.222 115.896 115.700 -0.043 0.000 2.402 243 S HA -0.152 4.321 4.470 0.005 0.000 0.229 243 S C 1.780 176.352 174.600 -0.047 0.000 1.021 243 S CA 1.300 59.444 58.200 -0.092 0.000 0.974 243 S CB -0.344 62.740 63.200 -0.193 0.000 0.800 243 S HN 0.608 nan 8.310 nan 0.000 0.484 244 K N 0.359 120.714 120.400 -0.077 0.000 2.097 244 K HA 0.013 4.336 4.320 0.005 0.000 0.206 244 K C 1.185 177.595 176.600 -0.316 0.000 1.049 244 K CA 1.419 57.567 56.287 -0.231 0.000 0.933 244 K CB -0.334 31.938 32.500 -0.380 0.000 0.717 244 K HN 0.499 nan 8.250 nan 0.000 0.442 245 F N 0.010 119.952 119.950 -0.014 0.000 2.765 245 F HA 0.185 4.715 4.527 0.004 0.000 0.302 245 F C 1.253 177.057 175.800 0.007 0.000 1.111 245 F CA 0.270 58.267 58.000 -0.004 0.000 1.359 245 F CB 0.463 39.458 39.000 -0.009 0.000 1.097 245 F HN 0.133 nan 8.300 nan 0.000 0.577 246 G N 1.453 110.335 108.800 0.136 0.000 2.221 246 G HA2 -0.267 3.695 3.960 0.005 0.000 0.265 246 G HA3 -0.267 3.695 3.960 0.005 0.000 0.265 246 G C -0.019 174.952 174.900 0.119 0.000 1.041 246 G CA -0.258 44.911 45.100 0.115 0.000 0.807 246 G HN 0.168 nan 8.290 nan 0.000 0.502 247 I N 0.888 121.527 120.570 0.116 0.000 2.312 247 I HA 0.287 4.459 4.170 0.005 0.000 0.290 247 I C -1.868 174.284 176.117 0.059 0.000 1.008 247 I CA -2.950 58.398 61.300 0.081 0.000 1.226 247 I CB 0.993 39.028 38.000 0.058 0.000 1.371 247 I HN -0.133 nan 8.210 nan 0.000 0.468 248 P HA 0.192 nan 4.420 nan 0.000 0.268 248 P C -0.440 176.890 177.300 0.050 0.000 1.205 248 P CA -0.050 63.104 63.100 0.091 0.000 0.771 248 P CB 0.636 32.403 31.700 0.110 0.000 0.858 249 I N 3.597 124.193 120.570 0.043 0.000 2.336 249 I HA 0.218 4.391 4.170 0.005 0.000 0.292 249 I C 0.052 176.205 176.117 0.061 0.000 0.991 249 I CA -0.253 61.062 61.300 0.026 0.000 1.227 249 I CB 0.767 38.755 38.000 -0.018 0.000 1.366 249 I HN 0.157 nan 8.210 nan 0.000 0.466 250 I N 6.470 127.070 120.570 0.051 0.000 2.304 250 I HA 0.412 4.585 4.170 0.005 0.000 0.291 250 I C 0.466 176.620 176.117 0.061 0.000 1.018 250 I CA -0.091 61.245 61.300 0.061 0.000 1.260 250 I CB 1.184 39.215 38.000 0.050 0.000 1.390 250 I HN 0.600 nan 8.210 nan 0.000 0.475 251 A N 4.607 127.477 122.820 0.082 0.000 2.347 251 A HA 0.414 4.737 4.320 0.005 0.000 0.287 251 A C -0.383 177.261 177.584 0.100 0.000 1.199 251 A CA -0.205 51.894 52.037 0.103 0.000 0.851 251 A CB -0.069 19.024 19.000 0.155 0.000 1.118 251 A HN 0.640 nan 8.150 nan 0.000 0.525 252 D N 2.120 122.573 120.400 0.089 0.000 2.425 252 D HA 0.526 5.169 4.640 0.005 0.000 0.240 252 D C 0.268 176.623 176.300 0.091 0.000 1.080 252 D CA 1.136 55.182 54.000 0.078 0.000 0.836 252 D CB 0.957 41.792 40.800 0.058 0.000 1.125 252 D HN 1.305 nan 8.370 nan 0.000 0.525 253 G N 1.818 110.677 108.800 0.097 0.000 2.777 253 G HA2 0.401 4.363 3.960 0.005 0.000 0.686 253 G HA3 0.401 4.363 3.960 0.005 0.000 0.686 253 G C 0.719 175.719 174.900 0.168 0.000 1.177 253 G CA 0.049 45.211 45.100 0.102 0.000 0.775 253 G HN 1.492 nan 8.290 nan 0.000 0.613 254 G N -0.286 108.602 108.800 0.147 0.000 2.213 254 G HA2 -0.086 3.877 3.960 0.005 0.000 0.226 254 G HA3 -0.086 3.877 3.960 0.005 0.000 0.226 254 G C 0.530 175.520 174.900 0.150 0.000 0.992 254 G CA 0.324 45.563 45.100 0.232 0.000 0.632 254 G HN 1.683 nan 8.290 nan 0.000 0.511 255 I N 1.891 122.451 120.570 -0.016 0.000 2.494 255 I HA 0.238 4.411 4.170 0.005 0.000 0.289 255 I C 1.520 177.498 176.117 -0.233 0.000 1.106 255 I CA 0.504 61.662 61.300 -0.237 0.000 1.369 255 I CB 0.507 38.384 38.000 -0.204 0.000 1.410 255 I HN 0.249 nan 8.210 nan 0.000 0.523 256 R N 4.659 124.954 120.500 -0.341 0.000 2.250 256 R HA 0.197 4.540 4.340 0.005 0.000 0.194 256 R C -0.439 175.395 176.300 -0.775 0.000 0.927 256 R CA 0.390 56.146 56.100 -0.573 0.000 1.052 256 R CB 0.593 30.458 30.300 -0.725 0.000 1.055 256 R HN 0.461 nan 8.270 nan 0.000 0.537 257 Y N -1.153 119.073 120.300 -0.123 0.000 2.609 257 Y HA 0.117 4.669 4.550 0.004 0.000 0.342 257 Y C 1.457 177.279 175.900 -0.130 0.000 1.058 257 Y CA -0.942 57.094 58.100 -0.107 0.000 1.055 257 Y CB 1.514 39.925 38.460 -0.082 0.000 1.292 257 Y HN -0.149 nan 8.280 nan 0.000 0.476 258 S N -0.684 115.063 115.700 0.078 0.000 2.400 258 S HA -0.170 4.303 4.470 0.005 0.000 0.232 258 S C 1.894 176.485 174.600 -0.015 0.000 1.025 258 S CA 1.233 59.435 58.200 0.004 0.000 0.993 258 S CB -0.933 62.272 63.200 0.010 0.000 0.808 258 S HN 1.023 nan 8.310 nan 0.000 0.478 259 G N 1.854 110.660 108.800 0.011 0.000 2.448 259 G HA2 -0.150 3.813 3.960 0.005 0.000 0.219 259 G HA3 -0.150 3.813 3.960 0.005 0.000 0.219 259 G C 1.007 175.866 174.900 -0.067 0.000 1.127 259 G CA 0.909 46.002 45.100 -0.012 0.000 0.766 259 G HN 0.510 nan 8.290 nan 0.000 0.552 260 D N 0.620 120.922 120.400 -0.163 0.000 2.183 260 D HA -0.034 4.609 4.640 0.005 0.000 0.203 260 D C 2.502 178.534 176.300 -0.447 0.000 0.969 260 D CA 0.230 53.936 54.000 -0.489 0.000 0.842 260 D CB -0.092 40.204 40.800 -0.841 0.000 0.957 260 D HN 0.375 nan 8.370 nan 0.000 0.484 261 I N 1.277 121.701 120.570 -0.244 0.000 2.127 261 I HA -0.207 3.966 4.170 0.005 0.000 0.241 261 I C 2.608 178.702 176.117 -0.038 0.000 1.075 261 I CA 1.534 62.759 61.300 -0.125 0.000 1.334 261 I CB -0.627 37.330 38.000 -0.071 0.000 1.040 261 I HN 0.031 nan 8.210 nan 0.000 0.405 262 G N 0.918 109.707 108.800 -0.020 0.000 2.476 262 G HA2 -0.276 3.687 3.960 0.005 0.000 0.218 262 G HA3 -0.276 3.687 3.960 0.005 0.000 0.218 262 G C 1.712 176.653 174.900 0.067 0.000 1.164 262 G CA 0.934 46.053 45.100 0.031 0.000 0.768 262 G HN 0.335 nan 8.290 nan 0.000 0.560 263 K N 0.642 121.073 120.400 0.053 0.000 2.032 263 K HA 0.012 4.335 4.320 0.005 0.000 0.209 263 K C 2.989 179.695 176.600 0.177 0.000 1.048 263 K CA 1.154 57.509 56.287 0.113 0.000 0.927 263 K CB -0.319 32.279 32.500 0.163 0.000 0.712 263 K HN 0.273 nan 8.250 nan 0.000 0.441 264 A N 1.503 124.451 122.820 0.213 0.000 1.865 264 A HA -0.170 4.153 4.320 0.005 0.000 0.217 264 A C 2.189 179.894 177.584 0.201 0.000 1.191 264 A CA 1.473 53.668 52.037 0.264 0.000 0.623 264 A CB -0.810 18.332 19.000 0.236 0.000 0.826 264 A HN 0.172 nan 8.150 nan 0.000 0.444 265 L N -0.885 120.450 121.223 0.188 0.000 2.046 265 L HA -0.185 4.158 4.340 0.005 0.000 0.208 265 L C 3.090 180.185 176.870 0.375 0.000 1.077 265 L CA 1.099 56.101 54.840 0.271 0.000 0.747 265 L CB -0.651 41.512 42.059 0.174 0.000 0.896 265 L HN 0.440 nan 8.230 nan 0.000 0.432 266 A N -0.646 122.330 122.820 0.261 0.000 1.972 266 A HA -0.131 4.192 4.320 0.005 0.000 0.219 266 A C 2.231 179.989 177.584 0.290 0.000 1.169 266 A CA 1.551 53.757 52.037 0.281 0.000 0.635 266 A CB -0.625 18.491 19.000 0.195 0.000 0.810 266 A HN 0.232 nan 8.150 nan 0.000 0.446 267 V N -1.627 118.407 119.914 0.200 0.000 3.541 267 V HA 0.293 4.416 4.120 0.005 0.000 0.267 267 V C 1.665 177.766 176.094 0.011 0.000 1.213 267 V CA 1.388 63.761 62.300 0.120 0.000 1.149 267 V CB 0.202 32.059 31.823 0.055 0.000 0.822 267 V HN 0.919 nan 8.190 nan 0.000 0.462 268 G N -0.925 107.854 108.800 -0.036 0.000 2.935 268 G HA2 0.032 3.995 3.960 0.005 0.000 0.213 268 G HA3 0.032 3.995 3.960 0.005 0.000 0.213 268 G C 0.298 174.999 174.900 -0.332 0.000 0.984 268 G CA -0.019 44.822 45.100 -0.431 0.000 0.790 268 G HN 0.703 nan 8.290 nan 0.000 0.538 269 A N 0.688 123.541 122.820 0.055 0.000 2.371 269 A HA 0.748 5.070 4.320 0.005 0.000 0.257 269 A C 1.401 179.220 177.584 0.390 0.000 1.089 269 A CA 1.040 53.166 52.037 0.148 0.000 0.794 269 A CB 0.803 19.890 19.000 0.144 0.000 1.029 269 A HN 0.668 nan 8.150 nan 0.000 0.488 270 S N -0.087 115.814 115.700 0.334 0.000 2.456 270 S HA 0.140 4.613 4.470 0.005 0.000 0.224 270 S C 0.734 175.456 174.600 0.202 0.000 1.035 270 S CA 0.753 59.183 58.200 0.384 0.000 0.940 270 S CB -0.153 63.240 63.200 0.323 0.000 0.799 270 S HN 1.208 nan 8.310 nan 0.000 0.508 271 S N 0.286 116.076 115.700 0.150 0.000 2.596 271 S HA 0.673 5.146 4.470 0.005 0.000 0.270 271 S C -1.060 173.590 174.600 0.085 0.000 1.155 271 S CA -0.946 57.312 58.200 0.097 0.000 0.827 271 S CB 1.725 64.970 63.200 0.074 0.000 1.130 271 S HN 0.338 nan 8.310 nan 0.000 0.467 272 V N -0.879 119.070 119.914 0.059 0.000 2.540 272 V HA 0.725 4.848 4.120 0.005 0.000 0.302 272 V C -0.342 175.774 176.094 0.036 0.000 1.035 272 V CA -0.827 61.502 62.300 0.050 0.000 0.873 272 V CB 1.301 33.139 31.823 0.024 0.000 0.992 272 V HN 1.089 nan 8.190 nan 0.000 0.428 273 M N 6.736 126.362 119.600 0.044 0.000 2.108 273 M HA 0.650 5.133 4.480 0.005 0.000 0.354 273 M C -0.717 175.600 176.300 0.029 0.000 1.229 273 M CA -0.524 54.799 55.300 0.038 0.000 1.081 273 M CB 0.712 33.341 32.600 0.047 0.000 1.606 273 M HN 0.886 nan 8.290 nan 0.000 0.467 274 I N 1.916 122.495 120.570 0.015 0.000 2.465 274 I HA 0.775 4.948 4.170 0.005 0.000 0.291 274 I C 0.072 176.191 176.117 0.003 0.000 1.014 274 I CA -0.662 60.635 61.300 -0.005 0.000 1.093 274 I CB 1.842 39.820 38.000 -0.036 0.000 1.267 274 I HN 0.731 nan 8.210 nan 0.000 0.431 275 G N 2.987 111.790 108.800 0.006 0.000 2.613 275 G HA2 -0.009 3.954 3.960 0.005 0.000 0.218 275 G HA3 -0.009 3.954 3.960 0.005 0.000 0.218 275 G C 1.219 176.074 174.900 -0.074 0.000 1.508 275 G CA 0.681 45.806 45.100 0.042 0.000 0.788 275 G HN 0.695 nan 8.290 nan 0.000 0.603 276 S N 0.626 116.215 115.700 -0.185 0.000 2.419 276 S HA -0.007 4.466 4.470 0.005 0.000 0.233 276 S C 2.322 176.682 174.600 -0.400 0.000 1.016 276 S CA 0.951 58.786 58.200 -0.607 0.000 0.974 276 S CB -0.373 62.492 63.200 -0.559 0.000 0.786 276 S HN 0.281 nan 8.310 nan 0.000 0.492 277 I N 0.796 121.223 120.570 -0.238 0.000 2.335 277 I HA -0.106 4.067 4.170 0.005 0.000 0.251 277 I C 1.801 177.817 176.117 -0.167 0.000 1.129 277 I CA 1.342 62.530 61.300 -0.187 0.000 1.402 277 I CB -0.142 37.773 38.000 -0.143 0.000 1.069 277 I HN 0.325 nan 8.210 nan 0.000 0.424 278 L N -0.458 120.676 121.223 -0.149 0.000 2.640 278 L HA 0.212 4.555 4.340 0.005 0.000 0.230 278 L C 2.328 179.132 176.870 -0.110 0.000 1.123 278 L CA -0.062 54.711 54.840 -0.111 0.000 0.900 278 L CB -0.098 41.923 42.059 -0.064 0.000 1.146 278 L HN 0.101 nan 8.230 nan 0.000 0.484 279 A N 0.508 123.221 122.820 -0.179 0.000 1.873 279 A HA -0.075 4.247 4.320 0.005 0.000 0.215 279 A C 2.152 179.696 177.584 -0.065 0.000 1.186 279 A CA 1.719 53.670 52.037 -0.142 0.000 0.616 279 A CB -0.819 17.933 19.000 -0.414 0.000 0.823 279 A HN 0.387 nan 8.150 nan 0.000 0.442 280 G N -0.353 108.383 108.800 -0.107 0.000 2.985 280 G HA2 0.267 4.230 3.960 0.005 0.000 0.209 280 G HA3 0.267 4.230 3.960 0.005 0.000 0.209 280 G C 0.833 175.680 174.900 -0.087 0.000 1.165 280 G CA 0.811 45.881 45.100 -0.051 0.000 0.776 280 G HN 0.690 nan 8.290 nan 0.000 0.541 281 T N -2.240 112.248 114.554 -0.110 0.000 2.813 281 T HA 0.227 4.580 4.350 0.005 0.000 0.297 281 T C 1.209 175.910 174.700 0.001 0.000 1.036 281 T CA 0.074 62.084 62.100 -0.149 0.000 1.044 281 T CB 1.769 70.568 68.868 -0.115 0.000 0.993 281 T HN 0.036 nan 8.240 nan 0.000 0.535 282 E N 0.554 120.775 120.200 0.034 0.000 2.118 282 E HA -0.148 4.205 4.350 0.005 0.000 0.195 282 E C 1.776 178.424 176.600 0.079 0.000 0.992 282 E CA 1.540 58.046 56.400 0.177 0.000 0.804 282 E CB -0.318 29.480 29.700 0.164 0.000 0.741 282 E HN 0.813 nan 8.360 nan 0.000 0.458 283 E N -0.003 120.211 120.200 0.023 0.000 2.435 283 E HA 0.039 4.391 4.350 0.005 0.000 0.195 283 E C 0.232 176.823 176.600 -0.015 0.000 1.029 283 E CA 0.512 56.907 56.400 -0.009 0.000 0.865 283 E CB 0.114 29.800 29.700 -0.023 0.000 0.833 283 E HN 0.243 nan 8.360 nan 0.000 0.510 284 S N 0.832 116.539 115.700 0.011 0.000 2.580 284 S HA 0.334 4.807 4.470 0.005 0.000 0.274 284 S C -2.457 172.166 174.600 0.038 0.000 1.329 284 S CA -1.662 56.552 58.200 0.024 0.000 1.036 284 S CB 1.010 64.230 63.200 0.032 0.000 0.919 284 S HN -0.237 nan 8.310 nan 0.000 0.515 285 P HA 0.502 nan 4.420 nan 0.000 0.269 285 P C 0.476 177.819 177.300 0.071 0.000 1.209 285 P CA 0.818 63.950 63.100 0.055 0.000 0.776 285 P CB 0.142 31.882 31.700 0.066 0.000 0.876 286 G N 0.805 109.647 108.800 0.070 0.000 2.459 286 G HA2 -0.014 3.948 3.960 0.005 0.000 0.685 286 G HA3 -0.014 3.948 3.960 0.005 0.000 0.685 286 G C -1.565 173.379 174.900 0.073 0.000 1.303 286 G CA -0.870 44.279 45.100 0.081 0.000 0.907 286 G HN 0.457 nan 8.290 nan 0.000 0.632 287 E N 0.128 120.370 120.200 0.069 0.000 2.212 287 E HA 0.481 4.833 4.350 0.005 0.000 0.270 287 E C -0.025 176.606 176.600 0.052 0.000 0.956 287 E CA -0.896 55.533 56.400 0.048 0.000 0.825 287 E CB 1.717 31.438 29.700 0.034 0.000 1.167 287 E HN 0.444 nan 8.360 nan 0.000 0.400 288 K N 2.210 122.615 120.400 0.009 0.000 2.218 288 K HA 0.174 4.497 4.320 0.005 0.000 0.276 288 K C -0.196 176.404 176.600 0.001 0.000 1.022 288 K CA -0.127 56.144 56.287 -0.027 0.000 0.946 288 K CB 0.788 33.194 32.500 -0.158 0.000 1.000 288 K HN 0.569 nan 8.250 nan 0.000 0.468 289 E N 1.813 122.037 120.200 0.040 0.000 2.408 289 E HA 0.409 4.762 4.350 0.005 0.000 0.275 289 E C -1.612 175.043 176.600 0.093 0.000 0.935 289 E CA -1.051 55.385 56.400 0.060 0.000 0.775 289 E CB 1.236 30.985 29.700 0.082 0.000 1.277 289 E HN 0.196 nan 8.360 nan 0.000 0.455 290 L N 2.278 123.548 121.223 0.078 0.000 2.287 290 L HA 0.513 4.856 4.340 0.005 0.000 0.287 290 L C -1.343 175.606 176.870 0.131 0.000 1.022 290 L CA -0.445 54.453 54.840 0.097 0.000 0.814 290 L CB 1.131 43.215 42.059 0.041 0.000 1.217 290 L HN 0.633 nan 8.230 nan 0.000 0.420 291 I N 5.677 126.382 120.570 0.224 0.000 2.537 291 I HA 0.407 4.579 4.170 0.005 0.000 0.276 291 I C 0.686 176.911 176.117 0.181 0.000 1.063 291 I CA -0.566 60.834 61.300 0.166 0.000 1.144 291 I CB 1.158 39.200 38.000 0.069 0.000 1.252 291 I HN 0.802 nan 8.210 nan 0.000 0.480 292 G N 3.495 112.358 108.800 0.105 0.000 2.368 292 G HA2 -0.131 3.832 3.960 0.005 0.000 0.290 292 G HA3 -0.131 3.832 3.960 0.005 0.000 0.290 292 G C 0.401 175.349 174.900 0.081 0.000 1.098 292 G CA 0.864 46.014 45.100 0.084 0.000 1.073 292 G HN 1.169 nan 8.290 nan 0.000 0.511 293 D N -2.686 117.750 120.400 0.060 0.000 2.983 293 D HA 0.062 4.705 4.640 0.005 0.000 0.225 293 D C 0.746 177.061 176.300 0.024 0.000 1.174 293 D CA 2.154 56.175 54.000 0.035 0.000 0.831 293 D CB -2.013 38.802 40.800 0.025 0.000 1.104 293 D HN 1.836 nan 8.370 nan 0.000 0.421 294 T N -0.826 113.755 114.554 0.044 0.000 2.879 294 T HA 0.615 4.967 4.350 0.005 0.000 0.290 294 T C 0.191 174.818 174.700 -0.122 0.000 0.993 294 T CA -0.284 61.778 62.100 -0.062 0.000 0.975 294 T CB 2.122 70.942 68.868 -0.079 0.000 0.981 294 T HN 0.668 nan 8.240 nan 0.000 0.439 295 V N 3.790 123.582 119.914 -0.204 0.000 2.583 295 V HA 0.461 4.583 4.120 0.005 0.000 0.287 295 V C -0.840 175.086 176.094 -0.281 0.000 1.051 295 V CA -0.327 61.881 62.300 -0.153 0.000 1.010 295 V CB 0.037 31.745 31.823 -0.192 0.000 0.988 295 V HN 0.803 nan 8.190 nan 0.000 0.478 296 Y N 2.908 123.242 120.300 0.057 0.000 2.605 296 Y HA 0.750 5.303 4.550 0.004 0.000 0.343 296 Y C 0.092 176.052 175.900 0.101 0.000 1.036 296 Y CA -1.111 57.042 58.100 0.088 0.000 1.065 296 Y CB 2.349 40.852 38.460 0.071 0.000 1.288 296 Y HN 0.662 nan 8.280 nan 0.000 0.481 297 K N -0.355 120.234 120.400 0.314 0.000 2.575 297 K HA 0.437 4.760 4.320 0.005 0.000 0.279 297 K C -2.129 174.625 176.600 0.257 0.000 0.969 297 K CA -1.100 55.340 56.287 0.254 0.000 0.868 297 K CB 1.903 34.525 32.500 0.204 0.000 1.457 297 K HN 0.559 nan 8.250 nan 0.000 0.426 298 Y N 0.715 121.091 120.300 0.127 0.000 2.300 298 Y HA 0.300 4.854 4.550 0.006 0.000 0.328 298 Y C -0.870 175.138 175.900 0.181 0.000 1.270 298 Y CA 0.302 58.474 58.100 0.121 0.000 1.352 298 Y CB 0.956 39.454 38.460 0.062 0.000 1.286 298 Y HN 0.605 nan 8.280 nan 0.000 0.536 299 Y N 5.420 125.606 120.300 -0.189 0.000 2.386 299 Y HA 0.532 5.084 4.550 0.004 0.000 0.334 299 Y C -1.093 174.776 175.900 -0.052 0.000 1.002 299 Y CA -1.192 56.858 58.100 -0.083 0.000 1.068 299 Y CB 0.831 39.224 38.460 -0.112 0.000 1.203 299 Y HN 0.716 nan 8.280 nan 0.000 0.443 331 I N 1.111 121.694 120.570 0.022 0.000 2.634 331 I HA 0.326 4.499 4.170 0.005 0.000 0.284 331 I C 0.320 176.508 176.117 0.119 0.000 1.124 331 I CA -0.107 61.245 61.300 0.087 0.000 1.417 331 I CB 1.057 39.096 38.000 0.065 0.000 1.396 331 I HN 0.403 nan 8.210 nan 0.000 0.571 332 E N 5.234 125.564 120.200 0.216 0.000 3.254 332 E HA 0.254 4.607 4.350 0.005 0.000 0.184 332 E C -0.055 176.485 176.600 -0.101 0.000 0.967 332 E CA 0.004 56.421 56.400 0.028 0.000 1.311 332 E CB 0.829 30.479 29.700 -0.084 0.000 1.071 332 E HN 0.917 nan 8.360 nan 0.000 0.456 333 G N 1.790 110.524 108.800 -0.110 0.000 2.787 333 G HA2 -0.265 3.698 3.960 0.005 0.000 0.685 333 G HA3 -0.265 3.698 3.960 0.005 0.000 0.685 333 G C -0.475 173.902 174.900 -0.872 0.000 1.437 333 G CA -0.539 44.372 45.100 -0.315 0.000 0.872 333 G HN 0.217 nan 8.290 nan 0.000 0.566 334 R N -1.102 119.076 120.500 -0.537 0.000 2.732 334 R HA 0.747 5.090 4.340 0.005 0.000 0.278 334 R C -0.559 175.683 176.300 -0.097 0.000 0.976 334 R CA -0.705 55.129 56.100 -0.444 0.000 0.963 334 R CB 1.988 32.156 30.300 -0.220 0.000 1.150 334 R HN 0.863 nan 8.270 nan 0.000 0.478 335 V N 1.790 121.732 119.914 0.048 0.000 2.823 335 V HA 0.582 4.705 4.120 0.005 0.000 0.312 335 V C -0.452 175.791 176.094 0.249 0.000 1.072 335 V CA -0.529 61.843 62.300 0.121 0.000 0.937 335 V CB 1.663 33.480 31.823 -0.010 0.000 1.013 335 V HN 0.918 nan 8.190 nan 0.000 0.430 336 K N 3.869 124.348 120.400 0.132 0.000 2.355 336 K HA 0.285 4.608 4.320 0.005 0.000 0.270 336 K C -0.488 176.078 176.600 -0.056 0.000 1.003 336 K CA 0.128 56.339 56.287 -0.127 0.000 0.957 336 K CB 0.021 32.407 32.500 -0.190 0.000 0.939 336 K HN 0.965 nan 8.250 nan 0.000 0.482 337 Y N 1.589 121.767 120.300 -0.203 0.000 2.632 337 Y HA 0.097 4.650 4.550 0.005 0.000 0.329 337 Y C 0.959 176.795 175.900 -0.106 0.000 1.174 337 Y CA 0.473 58.503 58.100 -0.116 0.000 1.469 337 Y CB 0.781 39.176 38.460 -0.109 0.000 1.242 337 Y HN 0.710 nan 8.280 nan 0.000 0.540 338 K N 5.145 125.197 120.400 -0.581 0.000 2.374 338 K HA 0.294 4.617 4.320 0.005 0.000 0.196 338 K C 0.918 177.156 176.600 -0.603 0.000 1.023 338 K CA 0.424 56.434 56.287 -0.463 0.000 1.103 338 K CB 0.115 32.442 32.500 -0.288 0.000 0.848 338 K HN 1.077 nan 8.250 nan 0.000 0.528 339 G N 2.133 110.195 108.800 -1.231 0.000 2.527 339 G HA2 -0.286 3.677 3.960 0.005 0.000 0.227 339 G HA3 -0.286 3.677 3.960 0.005 0.000 0.227 339 G C -0.818 173.846 174.900 -0.393 0.000 1.291 339 G CA -0.493 44.144 45.100 -0.772 0.000 0.904 339 G HN 0.270 nan 8.290 nan 0.000 0.577 340 E N 0.469 120.573 120.200 -0.160 0.000 2.373 340 E HA 0.499 4.852 4.350 0.005 0.000 0.267 340 E C 1.906 178.449 176.600 -0.095 0.000 1.032 340 E CA 0.530 56.882 56.400 -0.079 0.000 0.889 340 E CB 0.790 30.471 29.700 -0.032 0.000 0.984 340 E HN 0.659 nan 8.360 nan 0.000 0.425 341 M N 2.268 121.826 119.600 -0.070 0.000 2.319 341 M HA -0.011 4.471 4.480 0.005 0.000 0.265 341 M C 1.613 177.882 176.300 -0.053 0.000 1.068 341 M CA 1.438 56.698 55.300 -0.067 0.000 1.118 341 M CB -0.069 32.501 32.600 -0.050 0.000 1.395 341 M HN 0.583 nan 8.290 nan 0.000 0.435 342 E N 1.047 121.223 120.200 -0.040 0.000 2.085 342 E HA -0.139 4.214 4.350 0.005 0.000 0.194 342 E C 2.196 178.775 176.600 -0.036 0.000 0.994 342 E CA 1.609 57.990 56.400 -0.032 0.000 0.801 342 E CB -0.331 29.355 29.700 -0.022 0.000 0.743 342 E HN 0.688 nan 8.360 nan 0.000 0.453 343 G N 0.142 108.916 108.800 -0.043 0.000 2.422 343 G HA2 -0.218 3.745 3.960 0.005 0.000 0.218 343 G HA3 -0.218 3.745 3.960 0.005 0.000 0.218 343 G C 1.609 176.479 174.900 -0.049 0.000 1.146 343 G CA 0.920 45.994 45.100 -0.044 0.000 0.769 343 G HN 0.225 nan 8.290 nan 0.000 0.547 344 V N 0.477 120.354 119.914 -0.062 0.000 2.379 344 V HA -0.132 3.991 4.120 0.005 0.000 0.245 344 V C 2.976 179.040 176.094 -0.049 0.000 1.044 344 V CA 1.347 63.609 62.300 -0.064 0.000 1.036 344 V CB -0.284 31.488 31.823 -0.085 0.000 0.664 344 V HN 0.243 nan 8.190 nan 0.000 0.453 345 V N -0.553 119.334 119.914 -0.044 0.000 2.427 345 V HA -0.271 3.852 4.120 0.005 0.000 0.248 345 V C 2.719 178.796 176.094 -0.029 0.000 1.051 345 V CA 2.750 65.030 62.300 -0.035 0.000 1.048 345 V CB -1.299 30.506 31.823 -0.030 0.000 0.666 345 V HN 0.720 nan 8.190 nan 0.000 0.456 346 Y N -0.467 119.816 120.300 -0.028 0.000 2.128 346 Y HA -0.320 4.233 4.550 0.005 0.000 0.284 346 Y C 2.597 178.483 175.900 -0.022 0.000 1.154 346 Y CA 2.339 60.424 58.100 -0.024 0.000 1.149 346 Y CB -0.784 37.662 38.460 -0.024 0.000 0.976 346 Y HN 0.339 nan 8.280 nan 0.000 0.505 347 Q N 0.326 120.111 119.800 -0.024 0.000 2.050 347 Q HA -0.163 4.179 4.340 0.005 0.000 0.202 347 Q C 2.319 178.310 176.000 -0.015 0.000 0.980 347 Q CA 1.820 57.612 55.803 -0.019 0.000 0.840 347 Q CB -0.481 28.245 28.738 -0.019 0.000 0.898 347 Q HN 0.813 nan 8.270 nan 0.000 0.424 348 L N -0.256 120.955 121.223 -0.020 0.000 2.017 348 L HA -0.196 4.147 4.340 0.005 0.000 0.208 348 L C 2.605 179.464 176.870 -0.018 0.000 1.073 348 L CA 1.013 55.840 54.840 -0.021 0.000 0.745 348 L CB -0.591 41.450 42.059 -0.031 0.000 0.894 348 L HN 0.031 nan 8.230 nan 0.000 0.432 349 V N 0.145 120.047 119.914 -0.019 0.000 2.343 349 V HA -0.203 3.920 4.120 0.005 0.000 0.247 349 V C 2.619 178.703 176.094 -0.016 0.000 1.051 349 V CA 2.014 64.303 62.300 -0.018 0.000 1.036 349 V CB -1.195 30.616 31.823 -0.019 0.000 0.654 349 V HN 0.576 nan 8.190 nan 0.000 0.451 350 G N 0.014 108.805 108.800 -0.015 0.000 2.440 350 G HA2 -0.183 3.780 3.960 0.005 0.000 0.218 350 G HA3 -0.183 3.780 3.960 0.005 0.000 0.218 350 G C 1.632 176.528 174.900 -0.006 0.000 1.154 350 G CA 0.969 46.061 45.100 -0.014 0.000 0.767 350 G HN 0.589 nan 8.290 nan 0.000 0.552 351 G N 0.408 109.208 108.800 0.000 0.000 2.422 351 G HA2 -0.153 3.810 3.960 0.005 0.000 0.218 351 G HA3 -0.153 3.810 3.960 0.005 0.000 0.218 351 G C 1.652 176.564 174.900 0.021 0.000 1.146 351 G CA 0.755 45.864 45.100 0.014 0.000 0.769 351 G HN 0.363 nan 8.290 nan 0.000 0.547 352 L N 0.252 121.480 121.223 0.007 0.000 2.109 352 L HA 0.094 4.436 4.340 0.005 0.000 0.207 352 L C 2.858 179.733 176.870 0.007 0.000 1.086 352 L CA 1.218 56.062 54.840 0.008 0.000 0.760 352 L CB -0.516 41.540 42.059 -0.004 0.000 0.910 352 L HN 0.217 nan 8.230 nan 0.000 0.437 353 R N -0.502 119.995 120.500 -0.006 0.000 2.073 353 R HA -0.181 4.162 4.340 0.005 0.000 0.234 353 R C 2.500 178.788 176.300 -0.021 0.000 1.134 353 R CA 1.687 57.776 56.100 -0.020 0.000 0.952 353 R CB -0.547 29.736 30.300 -0.030 0.000 0.850 353 R HN 0.379 nan 8.270 nan 0.000 0.433 354 S N 0.567 116.262 115.700 -0.009 0.000 2.365 354 S HA -0.257 4.215 4.470 0.005 0.000 0.225 354 S C 2.281 176.932 174.600 0.086 0.000 1.039 354 S CA 1.670 59.863 58.200 -0.011 0.000 1.033 354 S CB -0.598 62.626 63.200 0.040 0.000 0.887 354 S HN 0.592 nan 8.310 nan 0.000 0.447 355 C N 1.617 121.007 119.300 0.150 0.000 2.393 355 C HA -0.097 4.366 4.460 0.005 0.000 0.276 355 C C 2.696 177.774 174.990 0.148 0.000 1.215 355 C CA 1.748 60.884 59.018 0.197 0.000 1.743 355 C CB -1.561 26.240 27.740 0.102 0.000 2.044 355 C HN 0.734 nan 8.230 nan 0.000 0.464 356 M N 0.735 120.371 119.600 0.061 0.000 2.296 356 M HA 0.031 4.514 4.480 0.005 0.000 0.265 356 M C 2.284 178.582 176.300 -0.003 0.000 1.064 356 M CA 1.588 56.902 55.300 0.024 0.000 1.109 356 M CB -0.679 31.915 32.600 -0.011 0.000 1.396 356 M HN 0.697 nan 8.290 nan 0.000 0.430 357 G N -0.398 108.378 108.800 -0.042 0.000 2.453 357 G HA2 -0.235 3.728 3.960 0.005 0.000 0.215 357 G HA3 -0.235 3.728 3.960 0.005 0.000 0.215 357 G C 1.199 176.038 174.900 -0.102 0.000 1.201 357 G CA 0.746 45.773 45.100 -0.122 0.000 0.784 357 G HN 0.388 nan 8.290 nan 0.000 0.545 358 Y N -0.076 120.207 120.300 -0.028 0.000 2.193 358 Y HA -0.082 4.473 4.550 0.008 0.000 0.285 358 Y C 2.454 178.348 175.900 -0.009 0.000 1.166 358 Y CA 0.641 58.730 58.100 -0.017 0.000 1.181 358 Y CB -0.061 38.397 38.460 -0.003 0.000 0.976 358 Y HN 0.095 nan 8.280 nan 0.000 0.520 359 L N -0.838 120.478 121.223 0.155 0.000 2.592 359 L HA 0.221 4.564 4.340 0.005 0.000 0.227 359 L C 1.432 178.332 176.870 0.049 0.000 1.127 359 L CA 0.796 55.696 54.840 0.101 0.000 0.884 359 L CB -0.372 41.747 42.059 0.099 0.000 1.065 359 L HN 0.266 nan 8.230 nan 0.000 0.457 360 G N -0.164 108.639 108.800 0.004 0.000 2.323 360 G HA2 -0.275 3.687 3.960 0.005 0.000 0.292 360 G HA3 -0.275 3.687 3.960 0.005 0.000 0.292 360 G C 0.128 175.011 174.900 -0.029 0.000 1.040 360 G CA 0.480 45.551 45.100 -0.048 0.000 0.942 360 G HN 0.306 nan 8.290 nan 0.000 0.506 361 S N -0.427 115.258 115.700 -0.026 0.000 2.640 361 S HA 0.672 5.145 4.470 0.005 0.000 0.320 361 S C 1.118 175.687 174.600 -0.051 0.000 1.097 361 S CA 0.197 58.379 58.200 -0.031 0.000 1.092 361 S CB 1.749 64.936 63.200 -0.022 0.000 0.988 361 S HN 1.210 nan 8.310 nan 0.000 0.470 362 A N 2.728 125.515 122.820 -0.056 0.000 2.067 362 A HA 0.235 4.558 4.320 0.005 0.000 0.217 362 A C 1.175 178.714 177.584 -0.075 0.000 1.156 362 A CA 0.789 52.790 52.037 -0.060 0.000 0.683 362 A CB -0.112 18.857 19.000 -0.051 0.000 0.808 362 A HN 0.832 nan 8.150 nan 0.000 0.455 363 S N -2.609 113.033 115.700 -0.097 0.000 2.661 363 S HA 0.611 5.084 4.470 0.005 0.000 0.285 363 S C 0.543 175.013 174.600 -0.216 0.000 1.138 363 S CA -0.453 57.663 58.200 -0.140 0.000 0.855 363 S CB 0.658 63.775 63.200 -0.137 0.000 1.136 363 S HN 0.056 nan 8.310 nan 0.000 0.484 364 I N 1.055 121.439 120.570 -0.309 0.000 2.394 364 I HA -0.123 4.050 4.170 0.005 0.000 0.251 364 I C 2.457 178.008 176.117 -0.943 0.000 1.136 364 I CA 1.304 62.285 61.300 -0.531 0.000 1.425 364 I CB -0.321 37.382 38.000 -0.495 0.000 1.079 364 I HN 0.775 nan 8.210 nan 0.000 0.425 365 E N 0.527 120.295 120.200 -0.720 0.000 2.072 365 E HA -0.218 4.135 4.350 0.005 0.000 0.191 365 E C 2.079 178.548 176.600 -0.219 0.000 0.985 365 E CA 0.992 57.065 56.400 -0.544 0.000 0.801 365 E CB -0.003 29.542 29.700 -0.258 0.000 0.750 365 E HN 0.440 nan 8.360 nan 0.000 0.452 366 E N 0.339 120.438 120.200 -0.168 0.000 2.110 366 E HA -0.194 4.159 4.350 0.005 0.000 0.193 366 E C 2.093 178.677 176.600 -0.027 0.000 0.988 366 E CA 0.507 56.871 56.400 -0.061 0.000 0.804 366 E CB -0.028 29.640 29.700 -0.054 0.000 0.745 366 E HN 0.104 nan 8.360 nan 0.000 0.458 367 L N 0.572 121.738 121.223 -0.094 0.000 2.012 367 L HA -0.200 4.143 4.340 0.005 0.000 0.210 367 L C 1.912 178.870 176.870 0.147 0.000 1.073 367 L CA 1.682 56.516 54.840 -0.010 0.000 0.748 367 L CB -0.609 41.408 42.059 -0.071 0.000 0.891 367 L HN 0.264 nan 8.230 nan 0.000 0.431 368 W N 0.041 121.367 121.300 0.044 0.000 2.342 368 W HA -0.177 4.485 4.660 0.004 0.000 0.297 368 W C 2.696 179.241 176.519 0.043 0.000 1.213 368 W CA 1.346 58.719 57.345 0.047 0.000 1.251 368 W CB -0.945 28.538 29.460 0.040 0.000 1.136 368 W HN 0.250 nan 8.180 nan 0.000 0.526 369 K N 0.281 120.831 120.400 0.250 0.000 2.243 369 K HA -0.065 4.258 4.320 0.005 0.000 0.201 369 K C 1.717 178.387 176.600 0.117 0.000 1.051 369 K CA 0.978 57.359 56.287 0.158 0.000 0.970 369 K CB 0.053 32.622 32.500 0.114 0.000 0.755 369 K HN -0.068 nan 8.250 nan 0.000 0.465 370 K N -0.360 120.109 120.400 0.115 0.000 2.355 370 K HA 0.169 4.492 4.320 0.005 0.000 0.198 370 K C -0.235 176.427 176.600 0.102 0.000 1.039 370 K CA -0.144 56.199 56.287 0.093 0.000 1.075 370 K CB 1.151 33.697 32.500 0.077 0.000 0.870 370 K HN -0.091 nan 8.250 nan 0.000 0.540 371 S N 1.769 117.549 115.700 0.133 0.000 2.549 371 S HA 0.164 4.636 4.470 0.005 0.000 0.279 371 S C -0.011 174.664 174.600 0.125 0.000 1.321 371 S CA -0.456 57.832 58.200 0.148 0.000 1.054 371 S CB 0.994 64.315 63.200 0.202 0.000 0.899 371 S HN 0.303 nan 8.310 nan 0.000 0.497 372 S N 1.935 117.706 115.700 0.119 0.000 2.541 372 S HA 0.753 5.226 4.470 0.005 0.000 0.271 372 S C -1.175 173.497 174.600 0.120 0.000 1.133 372 S CA -1.044 57.189 58.200 0.054 0.000 0.876 372 S CB 1.037 64.236 63.200 -0.002 0.000 1.105 372 S HN 0.767 nan 8.310 nan 0.000 0.470 373 Y N -0.312 120.010 120.300 0.037 0.000 2.576 373 Y HA 0.854 5.405 4.550 0.001 0.000 0.346 373 Y C -0.933 174.980 175.900 0.022 0.000 1.018 373 Y CA -1.605 56.514 58.100 0.032 0.000 1.050 373 Y CB 1.166 39.651 38.460 0.042 0.000 1.280 373 Y HN 0.704 nan 8.280 nan 0.000 0.474 374 V N -0.689 119.352 119.914 0.212 0.000 2.513 374 V HA 0.489 4.612 4.120 0.005 0.000 0.299 374 V C -0.303 175.909 176.094 0.196 0.000 1.035 374 V CA -1.138 61.236 62.300 0.124 0.000 0.889 374 V CB 1.449 33.309 31.823 0.062 0.000 0.988 374 V HN 0.909 nan 8.190 nan 0.000 0.440 375 E N 2.448 122.739 120.200 0.152 0.000 2.384 375 E HA 0.381 4.734 4.350 0.005 0.000 0.266 375 E C -1.143 175.503 176.600 0.077 0.000 1.012 375 E CA -0.170 56.307 56.400 0.129 0.000 0.901 375 E CB 1.465 31.224 29.700 0.098 0.000 0.967 375 E HN 0.572 nan 8.360 nan 0.000 0.435 376 I N 2.127 122.735 120.570 0.064 0.000 2.474 376 I HA 0.060 4.232 4.170 0.005 0.000 0.294 376 I C 0.460 176.596 176.117 0.032 0.000 1.005 376 I CA -0.260 61.066 61.300 0.042 0.000 1.113 376 I CB 1.864 39.886 38.000 0.038 0.000 1.289 376 I HN 0.459 nan 8.210 nan 0.000 0.436 377 T N 0.565 115.133 114.554 0.024 0.000 2.860 377 T HA 0.061 4.414 4.350 0.005 0.000 0.299 377 T C 1.390 176.101 174.700 0.018 0.000 1.045 377 T CA 0.213 62.325 62.100 0.020 0.000 1.071 377 T CB 0.915 69.792 68.868 0.015 0.000 0.985 377 T HN 0.753 nan 8.240 nan 0.000 0.537 378 T N 0.908 115.472 114.554 0.016 0.000 2.714 378 T HA -0.137 4.216 4.350 0.005 0.000 0.268 378 T C 0.976 175.685 174.700 0.015 0.000 1.036 378 T CA 1.790 63.900 62.100 0.016 0.000 1.148 378 T CB -0.882 67.994 68.868 0.014 0.000 0.856 378 T HN 1.019 nan 8.240 nan 0.000 0.462 379 S N 0.000 115.707 115.700 0.012 0.000 2.498 379 S HA 0.000 4.473 4.470 0.005 0.000 0.327 379 S CA 0.000 58.205 58.200 0.009 0.000 1.107 379 S CB 0.000 63.204 63.200 0.007 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517