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 2q96_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 I N 0.388 120.972 120.570 0.023 0.000 2.646 3 I HA 0.620 4.928 4.170 0.228 0.000 0.299 3 I C 0.586 176.734 176.117 0.051 0.000 1.036 3 I CA -0.332 60.990 61.300 0.036 0.000 1.074 3 I CB 2.047 40.064 38.000 0.029 0.000 1.258 3 I HN 0.580 nan 8.210 nan 0.000 0.430 4 S N 5.325 121.067 115.700 0.070 0.000 2.513 4 S HA 0.558 5.165 4.470 0.228 0.000 0.276 4 S C -0.467 174.186 174.600 0.089 0.000 1.254 4 S CA -0.530 57.718 58.200 0.080 0.000 1.053 4 S CB 0.181 63.439 63.200 0.095 0.000 0.958 4 S HN 0.338 nan 8.310 nan 0.000 0.491 5 I N 4.761 125.377 120.570 0.077 0.000 2.307 5 I HA 0.345 4.652 4.170 0.228 0.000 0.289 5 I C 0.168 176.331 176.117 0.076 0.000 1.021 5 I CA -0.748 60.595 61.300 0.071 0.000 1.224 5 I CB 0.902 38.934 38.000 0.053 0.000 1.376 5 I HN 0.572 nan 8.210 nan 0.000 0.470 6 K N 4.020 124.468 120.400 0.081 0.000 2.326 6 K HA 0.204 4.662 4.320 0.228 0.000 0.275 6 K C 0.663 177.284 176.600 0.036 0.000 1.018 6 K CA -0.092 56.241 56.287 0.077 0.000 0.962 6 K CB 0.515 33.057 32.500 0.069 0.000 0.953 6 K HN 0.737 nan 8.250 nan 0.000 0.475 7 T N 0.256 114.828 114.554 0.030 0.000 2.828 7 T HA 0.187 4.674 4.350 0.228 0.000 0.290 7 T C -1.710 172.974 174.700 -0.028 0.000 1.019 7 T CA -1.589 60.516 62.100 0.007 0.000 1.031 7 T CB 0.858 69.735 68.868 0.015 0.000 1.001 7 T HN 0.272 nan 8.240 nan 0.000 0.531 8 P HA -0.099 nan 4.420 nan 0.000 0.216 8 P C 1.449 178.706 177.300 -0.071 0.000 1.150 8 P CA 1.115 64.189 63.100 -0.043 0.000 0.843 8 P CB 0.087 31.770 31.700 -0.029 0.000 0.787 9 E N -0.445 119.714 120.200 -0.068 0.000 2.072 9 E HA -0.198 4.289 4.350 0.228 0.000 0.191 9 E C 1.345 177.834 176.600 -0.186 0.000 0.985 9 E CA 1.173 57.517 56.400 -0.092 0.000 0.801 9 E CB -0.320 29.348 29.700 -0.053 0.000 0.750 9 E HN 0.157 nan 8.360 nan 0.000 0.452 10 D N 0.467 120.738 120.400 -0.215 0.000 2.144 10 D HA -0.128 4.649 4.640 0.228 0.000 0.200 10 D C 2.047 178.047 176.300 -0.499 0.000 0.978 10 D CA 0.803 54.505 54.000 -0.496 0.000 0.833 10 D CB -0.112 40.547 40.800 -0.236 0.000 0.961 10 D HN 0.343 nan 8.370 nan 0.000 0.470 11 I N 0.832 121.259 120.570 -0.239 0.000 2.226 11 I HA -0.242 4.065 4.170 0.228 0.000 0.245 11 I C 2.406 178.418 176.117 -0.175 0.000 1.100 11 I CA 0.933 62.133 61.300 -0.168 0.000 1.374 11 I CB -0.091 37.853 38.000 -0.093 0.000 1.057 11 I HN -0.101 nan 8.210 nan 0.000 0.413 12 E N 1.719 121.818 120.200 -0.169 0.000 2.110 12 E HA -0.207 4.280 4.350 0.228 0.000 0.193 12 E C 2.018 178.520 176.600 -0.163 0.000 0.988 12 E CA 1.566 57.886 56.400 -0.134 0.000 0.804 12 E CB -0.048 29.588 29.700 -0.106 0.000 0.745 12 E HN 0.304 nan 8.360 nan 0.000 0.458 13 K N -0.538 119.697 120.400 -0.276 0.000 2.148 13 K HA -0.062 4.395 4.320 0.228 0.000 0.204 13 K C 2.011 178.480 176.600 -0.218 0.000 1.050 13 K CA 1.265 57.378 56.287 -0.291 0.000 0.942 13 K CB -0.099 32.066 32.500 -0.558 0.000 0.724 13 K HN 0.220 nan 8.250 nan 0.000 0.446 14 M N 0.514 119.956 119.600 -0.263 0.000 2.254 14 M HA -0.077 4.540 4.480 0.228 0.000 0.265 14 M C 1.863 178.136 176.300 -0.045 0.000 1.066 14 M CA 1.424 56.674 55.300 -0.083 0.000 1.123 14 M CB -0.594 31.970 32.600 -0.061 0.000 1.388 14 M HN 0.110 nan 8.290 nan 0.000 0.425 15 R N -0.565 119.892 120.500 -0.072 0.000 2.075 15 R HA -0.071 4.406 4.340 0.228 0.000 0.232 15 R C 2.247 178.530 176.300 -0.029 0.000 1.126 15 R CA 1.118 57.189 56.100 -0.048 0.000 0.963 15 R CB -0.534 29.732 30.300 -0.057 0.000 0.858 15 R HN 0.205 nan 8.270 nan 0.000 0.435 16 V N 1.118 121.011 119.914 -0.034 0.000 2.295 16 V HA -0.241 4.016 4.120 0.228 0.000 0.246 16 V C 2.485 178.579 176.094 0.001 0.000 1.049 16 V CA 2.053 64.343 62.300 -0.017 0.000 1.024 16 V CB -0.714 31.097 31.823 -0.021 0.000 0.648 16 V HN 0.395 nan 8.190 nan 0.000 0.447 17 A N 0.358 123.185 122.820 0.011 0.000 1.933 17 A HA -0.066 4.391 4.320 0.228 0.000 0.218 17 A C 2.393 179.994 177.584 0.029 0.000 1.175 17 A CA 1.878 53.930 52.037 0.025 0.000 0.628 17 A CB -1.160 17.877 19.000 0.062 0.000 0.814 17 A HN 0.537 nan 8.150 nan 0.000 0.444 18 G N -0.621 108.197 108.800 0.031 0.000 2.402 18 G HA2 -0.234 3.863 3.960 0.228 0.000 0.216 18 G HA3 -0.234 3.863 3.960 0.228 0.000 0.216 18 G C 1.728 176.653 174.900 0.042 0.000 1.162 18 G CA 0.992 46.116 45.100 0.039 0.000 0.777 18 G HN 0.567 nan 8.290 nan 0.000 0.539 19 R N -0.057 120.460 120.500 0.028 0.000 2.081 19 R HA 0.070 4.547 4.340 0.228 0.000 0.235 19 R C 2.527 178.858 176.300 0.052 0.000 1.131 19 R CA 0.980 57.101 56.100 0.035 0.000 0.960 19 R CB -0.353 29.959 30.300 0.020 0.000 0.856 19 R HN 0.381 nan 8.270 nan 0.000 0.436 20 L N 0.247 121.494 121.223 0.041 0.000 2.046 20 L HA -0.147 4.330 4.340 0.228 0.000 0.208 20 L C 2.748 179.663 176.870 0.074 0.000 1.077 20 L CA 1.363 56.232 54.840 0.049 0.000 0.747 20 L CB -0.638 41.426 42.059 0.008 0.000 0.896 20 L HN 0.342 nan 8.230 nan 0.000 0.432 21 A N 0.103 122.957 122.820 0.058 0.000 1.902 21 A HA -0.193 4.264 4.320 0.228 0.000 0.217 21 A C 2.534 180.172 177.584 0.091 0.000 1.181 21 A CA 1.845 53.921 52.037 0.065 0.000 0.623 21 A CB -0.732 18.300 19.000 0.053 0.000 0.818 21 A HN 0.413 nan 8.150 nan 0.000 0.443 22 A N -0.165 122.713 122.820 0.096 0.000 1.933 22 A HA -0.169 4.288 4.320 0.228 0.000 0.218 22 A C 1.875 179.524 177.584 0.109 0.000 1.175 22 A CA 1.587 53.689 52.037 0.108 0.000 0.628 22 A CB -0.533 18.532 19.000 0.109 0.000 0.814 22 A HN 0.652 nan 8.150 nan 0.000 0.444 23 E N -0.265 120.006 120.200 0.118 0.000 2.268 23 E HA -0.081 4.406 4.350 0.228 0.000 0.195 23 E C 1.837 178.524 176.600 0.144 0.000 0.995 23 E CA 0.956 57.440 56.400 0.140 0.000 0.836 23 E CB -0.208 29.600 29.700 0.180 0.000 0.763 23 E HN 0.444 nan 8.360 nan 0.000 0.491 24 V N 1.448 121.461 119.914 0.165 0.000 2.358 24 V HA -0.235 4.022 4.120 0.228 0.000 0.246 24 V C 2.238 178.367 176.094 0.058 0.000 1.047 24 V CA 1.358 63.733 62.300 0.123 0.000 1.035 24 V CB -0.365 31.544 31.823 0.144 0.000 0.658 24 V HN 0.281 nan 8.190 nan 0.000 0.452 25 L N -0.384 120.908 121.223 0.115 0.000 2.093 25 L HA -0.155 4.322 4.340 0.228 0.000 0.208 25 L C 2.548 179.533 176.870 0.193 0.000 1.085 25 L CA 1.558 56.514 54.840 0.194 0.000 0.755 25 L CB -0.590 41.575 42.059 0.177 0.000 0.904 25 L HN 0.391 nan 8.230 nan 0.000 0.435 26 E N -0.388 119.880 120.200 0.112 0.000 2.152 26 E HA -0.217 4.270 4.350 0.228 0.000 0.192 26 E C 2.184 178.810 176.600 0.044 0.000 0.983 26 E CA 0.859 57.312 56.400 0.089 0.000 0.818 26 E CB -0.054 29.686 29.700 0.066 0.000 0.758 26 E HN 0.367 nan 8.360 nan 0.000 0.467 27 M N 0.848 120.423 119.600 -0.041 0.000 2.156 27 M HA -0.085 4.532 4.480 0.228 0.000 0.264 27 M C 2.121 178.410 176.300 -0.018 0.000 1.067 27 M CA 1.189 56.398 55.300 -0.153 0.000 1.131 27 M CB -0.166 32.083 32.600 -0.585 0.000 1.368 27 M HN 0.125 nan 8.290 nan 0.000 0.416 28 I N 1.488 122.054 120.570 -0.007 0.000 2.676 28 I HA -0.185 4.122 4.170 0.228 0.000 0.259 28 I C 2.036 178.197 176.117 0.074 0.000 1.194 28 I CA 1.256 62.578 61.300 0.037 0.000 1.473 28 I CB -0.564 37.376 38.000 -0.100 0.000 1.096 28 I HN 0.389 nan 8.210 nan 0.000 0.443 29 E N 1.778 122.042 120.200 0.106 0.000 2.095 29 E HA -0.258 4.229 4.350 0.228 0.000 0.212 29 E C -0.581 176.036 176.600 0.029 0.000 1.044 29 E CA 2.648 59.138 56.400 0.150 0.000 0.857 29 E CB -1.779 28.060 29.700 0.232 0.000 0.764 29 E HN 0.321 nan 8.360 nan 0.000 0.462 30 P HA -0.101 nan 4.420 nan 0.000 0.225 30 P C 0.458 177.590 177.300 -0.279 0.000 1.148 30 P CA 1.210 64.194 63.100 -0.193 0.000 0.779 30 P CB -0.158 31.349 31.700 -0.322 0.000 0.780 31 Y N -1.981 118.259 120.300 -0.101 0.000 2.500 31 Y HA 0.063 4.751 4.550 0.229 0.000 0.270 31 Y C 1.076 176.895 175.900 -0.136 0.000 1.134 31 Y CA -0.066 57.968 58.100 -0.110 0.000 1.293 31 Y CB -0.310 38.078 38.460 -0.120 0.000 1.063 31 Y HN -0.340 nan 8.280 nan 0.000 0.534 32 V N 3.167 123.049 119.914 -0.054 0.000 2.242 32 V HA 0.069 4.326 4.120 0.228 0.000 0.242 32 V C 0.045 176.103 176.094 -0.060 0.000 1.240 32 V CA 0.010 62.228 62.300 -0.136 0.000 1.211 32 V CB -1.027 30.594 31.823 -0.336 0.000 1.338 32 V HN 0.080 nan 8.190 nan 0.000 0.499 33 K N 3.789 124.168 120.400 -0.035 0.000 2.395 33 K HA 0.570 5.027 4.320 0.228 0.000 0.247 33 K C -2.886 173.705 176.600 -0.015 0.000 0.973 33 K CA -2.452 53.823 56.287 -0.021 0.000 0.828 33 K CB 2.032 34.519 32.500 -0.022 0.000 1.272 33 K HN 0.041 nan 8.250 nan 0.000 0.439 34 P HA 0.037 nan 4.420 nan 0.000 0.265 34 P C 0.644 177.941 177.300 -0.006 0.000 1.193 34 P CA 1.030 64.126 63.100 -0.006 0.000 0.765 34 P CB 0.396 32.094 31.700 -0.003 0.000 0.823 35 G N 1.250 110.046 108.800 -0.006 0.000 2.268 35 G HA2 -0.237 3.860 3.960 0.228 0.000 0.240 35 G HA3 -0.237 3.860 3.960 0.228 0.000 0.240 35 G C 0.221 175.118 174.900 -0.005 0.000 1.010 35 G CA 0.009 45.106 45.100 -0.005 0.000 0.618 35 G HN 0.662 nan 8.290 nan 0.000 0.516 36 V N 2.429 122.339 119.914 -0.007 0.000 2.775 36 V HA 0.624 4.882 4.120 0.228 0.000 0.299 36 V C 1.049 177.133 176.094 -0.017 0.000 1.062 36 V CA 0.612 62.907 62.300 -0.007 0.000 1.063 36 V CB 1.552 33.373 31.823 -0.002 0.000 0.994 36 V HN 1.316 nan 8.190 nan 0.000 0.483 37 S N 3.043 118.731 115.700 -0.020 0.000 2.616 37 S HA 0.239 4.846 4.470 0.228 0.000 0.277 37 S C 1.170 175.749 174.600 -0.036 0.000 1.234 37 S CA 0.118 58.304 58.200 -0.024 0.000 1.028 37 S CB 1.423 64.611 63.200 -0.021 0.000 0.988 37 S HN 1.071 nan 8.310 nan 0.000 0.522 38 T N -0.503 114.031 114.554 -0.033 0.000 2.915 38 T HA 0.063 4.550 4.350 0.228 0.000 0.269 38 T C 1.905 176.579 174.700 -0.044 0.000 1.071 38 T CA 0.968 63.044 62.100 -0.040 0.000 1.132 38 T CB -1.116 67.738 68.868 -0.023 0.000 0.878 38 T HN 0.819 nan 8.240 nan 0.000 0.479 39 G N 1.299 110.075 108.800 -0.039 0.000 2.418 39 G HA2 -0.187 3.911 3.960 0.228 0.000 0.217 39 G HA3 -0.187 3.911 3.960 0.228 0.000 0.217 39 G C 1.516 176.381 174.900 -0.057 0.000 1.158 39 G CA 0.923 45.996 45.100 -0.045 0.000 0.771 39 G HN 0.556 nan 8.290 nan 0.000 0.545 40 E N 0.538 120.704 120.200 -0.057 0.000 2.077 40 E HA -0.028 4.459 4.350 0.228 0.000 0.193 40 E C 2.528 179.060 176.600 -0.112 0.000 0.989 40 E CA 0.678 57.034 56.400 -0.073 0.000 0.800 40 E CB -0.461 29.206 29.700 -0.055 0.000 0.746 40 E HN 0.434 nan 8.360 nan 0.000 0.452 41 L N 0.326 121.483 121.223 -0.109 0.000 2.046 41 L HA -0.184 4.293 4.340 0.228 0.000 0.208 41 L C 2.281 179.072 176.870 -0.131 0.000 1.077 41 L CA 1.824 56.577 54.840 -0.145 0.000 0.747 41 L CB -0.516 41.465 42.059 -0.131 0.000 0.896 41 L HN 0.258 nan 8.230 nan 0.000 0.432 42 D N -0.099 120.247 120.400 -0.090 0.000 2.117 42 D HA -0.180 4.597 4.640 0.228 0.000 0.198 42 D C 2.329 178.585 176.300 -0.073 0.000 0.982 42 D CA 1.142 55.102 54.000 -0.067 0.000 0.828 42 D CB 0.153 40.922 40.800 -0.052 0.000 0.967 42 D HN 0.085 nan 8.370 nan 0.000 0.464 43 R N -0.177 120.273 120.500 -0.084 0.000 2.092 43 R HA -0.025 4.453 4.340 0.228 0.000 0.231 43 R C 2.495 178.738 176.300 -0.096 0.000 1.119 43 R CA 1.031 57.083 56.100 -0.079 0.000 0.970 43 R CB -0.278 29.977 30.300 -0.074 0.000 0.864 43 R HN 0.360 nan 8.270 nan 0.000 0.440 44 I N 0.035 120.512 120.570 -0.156 0.000 2.226 44 I HA -0.347 3.961 4.170 0.228 0.000 0.245 44 I C 2.382 178.419 176.117 -0.132 0.000 1.100 44 I CA 1.030 62.198 61.300 -0.221 0.000 1.374 44 I CB -0.311 37.414 38.000 -0.458 0.000 1.057 44 I HN 0.259 nan 8.210 nan 0.000 0.413 45 C N 0.233 119.470 119.300 -0.106 0.000 2.432 45 C HA -0.160 4.437 4.460 0.228 0.000 0.277 45 C C 2.719 177.725 174.990 0.027 0.000 1.249 45 C CA 1.038 60.041 59.018 -0.024 0.000 1.725 45 C CB -1.445 26.279 27.740 -0.027 0.000 2.028 45 C HN 0.562 nan 8.230 nan 0.000 0.477 46 N N 0.790 119.484 118.700 -0.010 0.000 2.120 46 N HA -0.152 4.725 4.740 0.228 0.000 0.188 46 N C 1.120 176.625 175.510 -0.009 0.000 1.024 46 N CA 1.493 54.537 53.050 -0.009 0.000 0.852 46 N CB -0.270 38.203 38.487 -0.024 0.000 1.003 46 N HN 0.459 nan 8.380 nan 0.000 0.424 47 D N -0.159 120.235 120.400 -0.010 0.000 2.123 47 D HA -0.172 4.606 4.640 0.228 0.000 0.196 47 D C 1.630 177.934 176.300 0.008 0.000 0.992 47 D CA 0.804 54.798 54.000 -0.010 0.000 0.833 47 D CB -0.493 40.298 40.800 -0.015 0.000 0.954 47 D HN 0.376 nan 8.370 nan 0.000 0.455 48 Y N 1.272 121.518 120.300 -0.091 0.000 2.145 48 Y HA -0.127 4.559 4.550 0.227 0.000 0.286 48 Y C 2.259 178.101 175.900 -0.096 0.000 1.145 48 Y CA 1.117 59.164 58.100 -0.089 0.000 1.148 48 Y CB -0.423 37.991 38.460 -0.076 0.000 0.981 48 Y HN -0.098 nan 8.280 nan 0.000 0.507 49 I N -1.228 119.312 120.570 -0.049 0.000 2.163 49 I HA -0.330 3.977 4.170 0.228 0.000 0.243 49 I C 2.156 178.170 176.117 -0.172 0.000 1.085 49 I CA 1.462 62.687 61.300 -0.125 0.000 1.347 49 I CB -0.537 37.442 38.000 -0.035 0.000 1.044 49 I HN 0.085 nan 8.210 nan 0.000 0.408 50 V N 0.917 120.759 119.914 -0.121 0.000 2.302 50 V HA -0.181 4.076 4.120 0.228 0.000 0.243 50 V C 1.998 177.998 176.094 -0.156 0.000 1.036 50 V CA 1.816 64.056 62.300 -0.101 0.000 1.020 50 V CB -0.713 31.080 31.823 -0.051 0.000 0.657 50 V HN 0.423 nan 8.190 nan 0.000 0.453 51 N N -0.200 118.394 118.700 -0.177 0.000 2.333 51 N HA -0.063 4.814 4.740 0.228 0.000 0.178 51 N C 1.734 176.976 175.510 -0.447 0.000 1.018 51 N CA 1.028 53.954 53.050 -0.206 0.000 0.882 51 N CB 0.114 38.542 38.487 -0.097 0.000 0.984 51 N HN 0.611 nan 8.380 nan 0.000 0.434 52 E N 0.410 120.295 120.200 -0.525 0.000 2.206 52 E HA 0.103 4.591 4.350 0.228 0.000 0.195 52 E C 1.442 177.598 176.600 -0.741 0.000 0.935 52 E CA 0.179 56.207 56.400 -0.620 0.000 0.875 52 E CB 0.114 29.483 29.700 -0.551 0.000 0.841 52 E HN 0.295 nan 8.360 nan 0.000 0.477 53 Q N 0.116 119.510 119.800 -0.676 0.000 2.389 53 Q HA -0.008 4.469 4.340 0.228 0.000 0.204 53 Q C -0.388 175.475 176.000 -0.229 0.000 0.944 53 Q CA 0.311 55.864 55.803 -0.417 0.000 0.908 53 Q CB 0.291 28.823 28.738 -0.344 0.000 1.002 53 Q HN 0.323 nan 8.270 nan 0.000 0.493 54 H N -1.302 117.683 119.070 -0.141 0.000 2.770 54 H HA -0.159 4.534 4.556 0.228 0.000 0.309 54 H C -0.263 175.016 175.328 -0.082 0.000 1.206 54 H CA 0.826 56.819 56.048 -0.093 0.000 1.147 54 H CB -1.737 27.981 29.762 -0.073 0.000 1.422 54 H HN 0.415 nan 8.280 nan 0.000 0.420 55 A N -0.480 122.320 122.820 -0.034 0.000 2.464 55 A HA 0.859 5.316 4.320 0.228 0.000 0.268 55 A C -0.207 177.344 177.584 -0.055 0.000 1.244 55 A CA -0.175 51.835 52.037 -0.045 0.000 0.871 55 A CB 2.032 20.991 19.000 -0.069 0.000 1.400 55 A HN 0.092 nan 8.150 nan 0.000 0.455 56 V N 0.058 119.928 119.914 -0.074 0.000 2.789 56 V HA 0.544 4.801 4.120 0.228 0.000 0.311 56 V C 0.200 176.239 176.094 -0.092 0.000 1.073 56 V CA -0.541 61.718 62.300 -0.069 0.000 0.921 56 V CB 1.897 33.684 31.823 -0.062 0.000 1.009 56 V HN 0.970 nan 8.190 nan 0.000 0.426 57 S N 2.712 118.375 115.700 -0.063 0.000 2.505 57 S HA 0.441 5.048 4.470 0.228 0.000 0.276 57 S C 1.155 175.709 174.600 -0.076 0.000 1.274 57 S CA 0.169 58.329 58.200 -0.067 0.000 1.053 57 S CB 1.309 64.497 63.200 -0.020 0.000 0.919 57 S HN 1.103 nan 8.310 nan 0.000 0.490 58 A N 3.909 126.625 122.820 -0.172 0.000 2.206 58 A HA 0.087 4.544 4.320 0.228 0.000 0.211 58 A C 1.898 179.462 177.584 -0.034 0.000 1.158 58 A CA 0.575 52.496 52.037 -0.192 0.000 0.761 58 A CB -0.835 17.825 19.000 -0.566 0.000 0.801 58 A HN 0.936 nan 8.150 nan 0.000 0.473 59 C N -1.387 117.918 119.300 0.009 0.000 2.492 59 C HA 0.211 4.808 4.460 0.228 0.000 0.279 59 C C 1.076 176.242 174.990 0.293 0.000 1.335 59 C CA -0.557 58.547 59.018 0.143 0.000 1.734 59 C CB -1.414 26.385 27.740 0.098 0.000 2.027 59 C HN 0.564 nan 8.230 nan 0.000 0.496 60 L N 2.112 123.449 121.223 0.190 0.000 2.562 60 L HA 0.406 4.883 4.340 0.228 0.000 0.271 60 L C 1.235 178.208 176.870 0.172 0.000 1.167 60 L CA 1.657 56.585 54.840 0.147 0.000 0.917 60 L CB -0.416 41.681 42.059 0.063 0.000 1.187 60 L HN 0.597 nan 8.230 nan 0.000 0.482 61 G N 3.349 112.254 108.800 0.174 0.000 2.199 61 G HA2 -0.372 3.725 3.960 0.228 0.000 0.254 61 G HA3 -0.372 3.725 3.960 0.228 0.000 0.254 61 G C 0.210 175.263 174.900 0.256 0.000 0.982 61 G CA 0.266 45.470 45.100 0.173 0.000 0.632 61 G HN 0.765 nan 8.290 nan 0.000 0.529 62 Y N 2.339 122.769 120.300 0.217 0.000 2.802 62 Y HA 0.325 4.996 4.550 0.202 0.000 0.351 62 Y C 1.380 177.529 175.900 0.415 0.000 1.237 62 Y CA 0.817 59.098 58.100 0.302 0.000 1.599 62 Y CB -0.516 38.120 38.460 0.293 0.000 1.214 62 Y HN 0.491 nan 8.280 nan 0.000 0.520 63 H N 2.911 121.882 119.070 -0.166 0.000 2.861 63 H HA -0.201 4.489 4.556 0.223 0.000 0.289 63 H C 1.330 176.835 175.328 0.295 0.000 1.176 63 H CA 1.208 57.239 56.048 -0.028 0.000 1.146 63 H CB -1.335 28.361 29.762 -0.110 0.000 1.330 63 H HN 1.041 nan 8.280 nan 0.000 0.379 64 G N -1.840 107.153 108.800 0.323 0.000 2.175 64 G HA2 -0.373 3.724 3.960 0.228 0.000 0.244 64 G HA3 -0.373 3.724 3.960 0.228 0.000 0.244 64 G C 0.155 175.289 174.900 0.389 0.000 0.982 64 G CA -0.036 45.274 45.100 0.350 0.000 0.641 64 G HN 0.643 nan 8.290 nan 0.000 0.527 65 Y N 3.099 123.436 120.300 0.062 0.000 2.721 65 Y HA 0.323 5.017 4.550 0.239 0.000 0.329 65 Y C -0.337 175.464 175.900 -0.164 0.000 1.211 65 Y CA -0.512 57.320 58.100 -0.447 0.000 1.512 65 Y CB 1.046 39.143 38.460 -0.605 0.000 1.249 65 Y HN 0.095 nan 8.280 nan 0.000 0.549 66 P HA -0.020 nan 4.420 nan 0.000 0.240 66 P C -0.346 176.679 177.300 -0.458 0.000 1.190 66 P CA 0.912 63.768 63.100 -0.406 0.000 0.781 66 P CB 0.673 32.211 31.700 -0.270 0.000 0.931 67 K N -0.708 119.193 120.400 -0.831 0.000 2.303 67 K HA 0.412 4.869 4.320 0.228 0.000 0.233 67 K C 1.162 177.723 176.600 -0.064 0.000 1.046 67 K CA -0.683 55.361 56.287 -0.404 0.000 0.895 67 K CB 0.660 32.924 32.500 -0.394 0.000 1.220 67 K HN -0.264 nan 8.250 nan 0.000 0.470 68 S N -0.414 115.295 115.700 0.016 0.000 2.492 68 S HA 0.058 4.665 4.470 0.228 0.000 0.218 68 S C 0.755 175.414 174.600 0.098 0.000 1.016 68 S CA -0.181 58.056 58.200 0.062 0.000 0.916 68 S CB 0.195 63.402 63.200 0.010 0.000 0.791 68 S HN 0.477 nan 8.310 nan 0.000 0.513 69 V N -2.194 117.795 119.914 0.125 0.000 3.181 69 V HA 0.668 4.925 4.120 0.228 0.000 0.308 69 V C -1.079 175.105 176.094 0.149 0.000 1.214 69 V CA -1.350 61.009 62.300 0.099 0.000 1.053 69 V CB 1.301 33.152 31.823 0.046 0.000 1.069 69 V HN 0.050 nan 8.190 nan 0.000 0.441 70 C N 2.088 121.433 119.300 0.076 0.000 2.329 70 C HA 0.764 5.361 4.460 0.228 0.000 0.329 70 C C -0.048 174.978 174.990 0.060 0.000 1.275 70 C CA -0.308 58.754 59.018 0.073 0.000 1.726 70 C CB -0.195 27.544 27.740 -0.002 0.000 2.291 70 C HN 0.738 nan 8.230 nan 0.000 0.514 71 I N 3.192 123.801 120.570 0.064 0.000 2.439 71 I HA 0.311 4.618 4.170 0.228 0.000 0.285 71 I C -0.269 175.866 176.117 0.031 0.000 1.021 71 I CA 0.278 61.597 61.300 0.032 0.000 1.091 71 I CB 1.446 39.452 38.000 0.010 0.000 1.242 71 I HN 0.574 nan 8.210 nan 0.000 0.439 72 S N 7.104 122.811 115.700 0.013 0.000 2.478 72 S HA 0.657 5.264 4.470 0.228 0.000 0.312 72 S C -0.364 174.231 174.600 -0.008 0.000 1.094 72 S CA -0.532 57.668 58.200 0.001 0.000 1.081 72 S CB 1.593 64.777 63.200 -0.025 0.000 1.007 72 S HN 0.354 nan 8.310 nan 0.000 0.475 73 I N 3.208 123.776 120.570 -0.004 0.000 2.441 73 I HA 0.361 4.669 4.170 0.228 0.000 0.295 73 I C 0.629 176.738 176.117 -0.013 0.000 0.994 73 I CA -0.703 60.593 61.300 -0.007 0.000 1.144 73 I CB 1.175 39.174 38.000 -0.002 0.000 1.314 73 I HN 0.577 nan 8.210 nan 0.000 0.445 74 N N 4.114 122.803 118.700 -0.019 0.000 1.866 74 N HA -0.322 4.555 4.740 0.228 0.000 0.151 74 N C 1.369 176.860 175.510 -0.032 0.000 0.464 74 N CA 2.302 55.337 53.050 -0.025 0.000 1.302 74 N CB -0.726 37.752 38.487 -0.015 0.000 1.343 74 N HN 0.847 nan 8.380 nan 0.000 0.418 75 E N 2.436 122.623 120.200 -0.022 0.000 2.418 75 E HA 0.006 4.493 4.350 0.228 0.000 0.197 75 E C 0.354 176.941 176.600 -0.022 0.000 1.026 75 E CA 0.448 56.835 56.400 -0.022 0.000 0.862 75 E CB -0.214 29.479 29.700 -0.011 0.000 0.799 75 E HN 0.366 nan 8.360 nan 0.000 0.518 76 V N 2.496 122.398 119.914 -0.020 0.000 2.479 76 V HA -0.053 4.204 4.120 0.228 0.000 0.281 76 V C 1.629 177.692 176.094 -0.051 0.000 1.031 76 V CA -0.108 62.180 62.300 -0.021 0.000 1.038 76 V CB 1.383 33.203 31.823 -0.004 0.000 0.981 76 V HN 0.030 nan 8.190 nan 0.000 0.478 77 V N 4.211 124.081 119.914 -0.073 0.000 2.346 77 V HA -0.030 4.227 4.120 0.228 0.000 0.244 77 V C 0.817 176.796 176.094 -0.191 0.000 1.037 77 V CA 1.551 63.781 62.300 -0.117 0.000 1.029 77 V CB 0.046 31.805 31.823 -0.108 0.000 0.663 77 V HN 1.093 nan 8.190 nan 0.000 0.454 78 C N -3.147 116.002 119.300 -0.251 0.000 3.259 78 C HA 0.515 5.112 4.460 0.228 0.000 0.344 78 C C 0.349 175.214 174.990 -0.207 0.000 1.401 78 C CA -0.548 58.269 59.018 -0.336 0.000 1.219 78 C CB 0.701 27.999 27.740 -0.736 0.000 1.521 78 C HN 0.707 nan 8.230 nan 0.000 0.455 79 H N -0.727 118.275 119.070 -0.113 0.000 2.861 79 H HA -0.134 4.555 4.556 0.222 0.000 0.289 79 H C 0.964 176.323 175.328 0.051 0.000 1.176 79 H CA 0.501 56.510 56.048 -0.065 0.000 1.146 79 H CB -1.400 28.357 29.762 -0.008 0.000 1.330 79 H HN 1.243 nan 8.280 nan 0.000 0.379 80 G N 0.877 109.762 108.800 0.142 0.000 2.380 80 G HA2 0.362 4.459 3.960 0.228 0.000 0.242 80 G HA3 0.362 4.459 3.960 0.228 0.000 0.242 80 G C 0.269 175.274 174.900 0.175 0.000 1.298 80 G CA -0.317 44.865 45.100 0.137 0.000 0.878 80 G HN 0.333 nan 8.290 nan 0.000 0.542 81 I N 3.720 124.397 120.570 0.178 0.000 2.315 81 I HA 0.198 4.505 4.170 0.228 0.000 0.291 81 I C -1.962 174.186 176.117 0.050 0.000 1.006 81 I CA -1.923 59.458 61.300 0.134 0.000 1.265 81 I CB 1.789 39.852 38.000 0.106 0.000 1.387 81 I HN 0.236 nan 8.210 nan 0.000 0.475 82 P HA -0.009 nan 4.420 nan 0.000 0.264 82 P C -0.900 176.384 177.300 -0.026 0.000 1.183 82 P CA 0.310 63.403 63.100 -0.012 0.000 0.763 82 P CB 0.483 32.163 31.700 -0.033 0.000 0.807 83 D N 1.893 122.283 120.400 -0.015 0.000 2.934 83 D HA 0.079 4.856 4.640 0.228 0.000 0.230 83 D C -0.021 176.270 176.300 -0.015 0.000 1.204 83 D CA -0.362 53.631 54.000 -0.013 0.000 0.873 83 D CB 1.512 42.315 40.800 0.005 0.000 1.645 83 D HN 0.108 nan 8.370 nan 0.000 0.502 84 D N 2.050 122.440 120.400 -0.017 0.000 2.309 84 D HA -0.041 4.736 4.640 0.228 0.000 0.212 84 D C 1.500 177.794 176.300 -0.010 0.000 0.968 84 D CA 0.754 54.744 54.000 -0.017 0.000 0.882 84 D CB 0.210 41.001 40.800 -0.017 0.000 0.918 84 D HN 0.463 nan 8.370 nan 0.000 0.503 85 A N -0.167 122.650 122.820 -0.005 0.000 2.195 85 A HA 0.022 4.479 4.320 0.228 0.000 0.210 85 A C 1.245 178.829 177.584 0.000 0.000 1.165 85 A CA 0.075 52.112 52.037 -0.001 0.000 0.806 85 A CB 0.070 19.071 19.000 0.003 0.000 0.847 85 A HN -0.065 nan 8.150 nan 0.000 0.482 86 K N 1.240 121.640 120.400 -0.001 0.000 2.267 86 K HA 0.524 4.981 4.320 0.228 0.000 0.282 86 K C -0.997 175.600 176.600 -0.005 0.000 1.078 86 K CA -0.043 56.245 56.287 0.001 0.000 0.903 86 K CB -0.175 32.328 32.500 0.005 0.000 1.111 86 K HN 0.309 nan 8.250 nan 0.000 0.475 87 L N 5.571 126.791 121.223 -0.005 0.000 2.322 87 L HA 0.449 4.926 4.340 0.228 0.000 0.279 87 L C 0.064 176.929 176.870 -0.008 0.000 1.036 87 L CA -1.116 53.720 54.840 -0.008 0.000 0.807 87 L CB 1.121 43.176 42.059 -0.005 0.000 1.226 87 L HN 0.420 nan 8.230 nan 0.000 0.433 88 L N 3.096 124.312 121.223 -0.013 0.000 2.453 88 L HA 0.427 4.905 4.340 0.228 0.000 0.261 88 L C 0.059 176.925 176.870 -0.007 0.000 1.179 88 L CA -0.273 54.559 54.840 -0.012 0.000 0.813 88 L CB 0.904 42.950 42.059 -0.022 0.000 1.110 88 L HN 0.686 nan 8.230 nan 0.000 0.466 89 K N -0.562 119.836 120.400 -0.003 0.000 2.533 89 K HA 0.367 4.824 4.320 0.228 0.000 0.272 89 K C -1.446 175.156 176.600 0.003 0.000 0.985 89 K CA -1.015 55.272 56.287 -0.000 0.000 0.876 89 K CB 1.438 33.938 32.500 0.001 0.000 1.452 89 K HN 0.305 nan 8.250 nan 0.000 0.439 90 D N 0.361 120.763 120.400 0.004 0.000 2.533 90 D HA 0.072 4.850 4.640 0.228 0.000 0.236 90 D C 0.984 177.289 176.300 0.008 0.000 1.137 90 D CA 2.636 56.640 54.000 0.007 0.000 0.867 90 D CB 0.858 41.662 40.800 0.006 0.000 1.170 90 D HN 0.893 nan 8.370 nan 0.000 0.474 91 G N 2.885 111.692 108.800 0.012 0.000 2.241 91 G HA2 -0.237 3.860 3.960 0.228 0.000 0.244 91 G HA3 -0.237 3.860 3.960 0.228 0.000 0.244 91 G C 0.174 175.081 174.900 0.011 0.000 0.998 91 G CA -0.153 44.954 45.100 0.012 0.000 0.621 91 G HN 0.530 nan 8.290 nan 0.000 0.519 92 D N 1.221 121.628 120.400 0.011 0.000 2.443 92 D HA 0.450 5.227 4.640 0.228 0.000 0.239 92 D C 1.162 177.471 176.300 0.016 0.000 1.136 92 D CA 0.608 54.614 54.000 0.009 0.000 0.879 92 D CB 0.744 41.548 40.800 0.006 0.000 1.195 92 D HN 0.827 nan 8.370 nan 0.000 0.443 93 I N -1.405 119.170 120.570 0.008 0.000 2.404 93 I HA 0.604 4.911 4.170 0.228 0.000 0.293 93 I C -0.860 175.264 176.117 0.011 0.000 0.992 93 I CA -0.878 60.428 61.300 0.010 0.000 1.149 93 I CB 1.708 39.698 38.000 -0.017 0.000 1.315 93 I HN -0.114 nan 8.210 nan 0.000 0.446 94 V N 5.319 125.261 119.914 0.046 0.000 2.638 94 V HA 0.420 4.677 4.120 0.228 0.000 0.306 94 V C -0.490 175.661 176.094 0.096 0.000 1.052 94 V CA -0.592 61.739 62.300 0.052 0.000 0.885 94 V CB 1.809 33.657 31.823 0.042 0.000 0.999 94 V HN 0.887 nan 8.190 nan 0.000 0.424 95 N N 4.307 123.024 118.700 0.029 0.000 2.400 95 N HA 0.562 5.439 4.740 0.228 0.000 0.288 95 N C -1.393 174.158 175.510 0.068 0.000 1.024 95 N CA -0.374 52.681 53.050 0.009 0.000 0.894 95 N CB 1.688 40.123 38.487 -0.087 0.000 1.173 95 N HN 0.669 nan 8.380 nan 0.000 0.487 96 I N 2.064 122.723 120.570 0.148 0.000 2.389 96 I HA 0.170 4.477 4.170 0.228 0.000 0.288 96 I C -0.641 175.530 176.117 0.091 0.000 0.999 96 I CA -0.789 60.583 61.300 0.119 0.000 1.129 96 I CB 1.734 39.823 38.000 0.147 0.000 1.288 96 I HN 0.379 nan 8.210 nan 0.000 0.444 97 D N 6.422 126.856 120.400 0.056 0.000 2.344 97 D HA 0.482 5.260 4.640 0.228 0.000 0.239 97 D C -1.019 175.314 176.300 0.055 0.000 1.064 97 D CA -0.207 53.825 54.000 0.052 0.000 0.829 97 D CB 2.016 42.847 40.800 0.052 0.000 1.129 97 D HN 0.080 nan 8.370 nan 0.000 0.506 98 V N 2.938 122.885 119.914 0.056 0.000 2.628 98 V HA 0.647 4.904 4.120 0.228 0.000 0.306 98 V C 0.032 176.132 176.094 0.009 0.000 1.045 98 V CA -0.566 61.755 62.300 0.036 0.000 0.905 98 V CB 2.180 34.033 31.823 0.049 0.000 0.997 98 V HN 0.647 nan 8.190 nan 0.000 0.436 99 T N 3.282 117.798 114.554 -0.062 0.000 3.143 99 T HA 0.523 5.010 4.350 0.228 0.000 0.312 99 T C -0.670 173.910 174.700 -0.200 0.000 0.986 99 T CA -0.451 61.544 62.100 -0.175 0.000 1.024 99 T CB 1.476 70.065 68.868 -0.465 0.000 1.030 99 T HN 0.766 nan 8.240 nan 0.000 0.448 100 V N 1.455 121.278 119.914 -0.151 0.000 2.815 100 V HA 0.809 5.066 4.120 0.228 0.000 0.314 100 V C -0.670 175.283 176.094 -0.236 0.000 1.064 100 V CA -1.151 61.054 62.300 -0.157 0.000 0.952 100 V CB 1.721 33.495 31.823 -0.081 0.000 1.020 100 V HN 0.837 nan 8.190 nan 0.000 0.439 101 I N 2.599 123.004 120.570 -0.276 0.000 2.378 101 I HA 0.709 5.016 4.170 0.228 0.000 0.291 101 I C -0.448 175.569 176.117 -0.165 0.000 0.992 101 I CA -0.561 60.522 61.300 -0.362 0.000 1.154 101 I CB 1.873 39.587 38.000 -0.478 0.000 1.315 101 I HN 0.681 nan 8.210 nan 0.000 0.448 102 K N 4.650 124.998 120.400 -0.088 0.000 2.535 102 K HA 0.292 4.749 4.320 0.228 0.000 0.250 102 K C -0.457 176.172 176.600 0.049 0.000 0.948 102 K CA -0.344 55.932 56.287 -0.018 0.000 0.796 102 K CB 1.009 33.505 32.500 -0.007 0.000 1.216 102 K HN 0.523 nan 8.250 nan 0.000 0.432 103 D N 3.513 123.941 120.400 0.046 0.000 2.837 103 D HA -0.184 4.593 4.640 0.228 0.000 0.230 103 D C 0.674 177.081 176.300 0.178 0.000 1.152 103 D CA 2.596 56.653 54.000 0.095 0.000 0.736 103 D CB -1.073 39.784 40.800 0.095 0.000 1.084 103 D HN 1.044 nan 8.370 nan 0.000 0.429 104 G N -2.145 106.697 108.800 0.070 0.000 2.199 104 G HA2 -0.287 3.810 3.960 0.228 0.000 0.254 104 G HA3 -0.287 3.810 3.960 0.228 0.000 0.254 104 G C 0.252 175.047 174.900 -0.174 0.000 0.982 104 G CA 0.273 45.355 45.100 -0.031 0.000 0.632 104 G HN 0.454 nan 8.290 nan 0.000 0.529 105 F N 0.409 120.345 119.950 -0.025 0.000 2.522 105 F HA 0.742 5.407 4.527 0.231 0.000 0.324 105 F C 0.612 176.386 175.800 -0.045 0.000 1.077 105 F CA -1.057 56.966 58.000 0.038 0.000 0.944 105 F CB 1.451 40.478 39.000 0.045 0.000 1.175 105 F HN 0.037 nan 8.300 nan 0.000 0.468 106 H N -0.090 119.050 119.070 0.116 0.000 2.467 106 H HA 0.602 5.323 4.556 0.275 0.000 0.331 106 H C 0.181 175.534 175.328 0.041 0.000 1.120 106 H CA -0.776 55.278 56.048 0.009 0.000 1.270 106 H CB 1.306 31.027 29.762 -0.068 0.000 1.466 106 H HN 0.731 nan 8.280 nan 0.000 0.504 107 G N 1.422 110.277 108.800 0.091 0.000 2.557 107 G HA2 0.385 4.482 3.960 0.228 0.000 0.310 107 G HA3 0.385 4.482 3.960 0.228 0.000 0.310 107 G C -1.249 173.684 174.900 0.054 0.000 1.328 107 G CA -0.454 44.689 45.100 0.073 0.000 0.945 107 G HN 0.572 nan 8.290 nan 0.000 0.494 108 D N 0.596 121.050 120.400 0.091 0.000 2.593 108 D HA 0.699 5.476 4.640 0.228 0.000 0.251 108 D C -0.587 175.782 176.300 0.115 0.000 1.140 108 D CA -0.164 53.902 54.000 0.110 0.000 0.855 108 D CB 2.224 43.150 40.800 0.209 0.000 1.267 108 D HN 0.369 nan 8.370 nan 0.000 0.532 109 T N 0.888 115.498 114.554 0.094 0.000 2.886 109 T HA 0.636 5.123 4.350 0.228 0.000 0.330 109 T C -1.723 172.998 174.700 0.034 0.000 1.488 109 T CA -0.405 61.734 62.100 0.066 0.000 1.054 109 T CB 0.866 69.787 68.868 0.089 0.000 1.348 109 T HN 0.418 nan 8.240 nan 0.000 0.489 110 S N 2.298 117.982 115.700 -0.026 0.000 2.570 110 S HA 0.893 5.500 4.470 0.228 0.000 0.270 110 S C -1.498 173.003 174.600 -0.166 0.000 1.149 110 S CA -0.835 57.335 58.200 -0.051 0.000 0.837 110 S CB 2.081 65.258 63.200 -0.039 0.000 1.124 110 S HN 1.139 nan 8.310 nan 0.000 0.465 111 K N 0.345 120.591 120.400 -0.257 0.000 2.555 111 K HA 0.622 5.079 4.320 0.228 0.000 0.279 111 K C -1.273 174.906 176.600 -0.701 0.000 0.986 111 K CA -1.109 54.837 56.287 -0.568 0.000 0.880 111 K CB 1.319 33.556 32.500 -0.437 0.000 1.474 111 K HN 0.496 nan 8.250 nan 0.000 0.433 112 M N 1.605 120.583 119.600 -1.037 0.000 2.367 112 M HA 0.452 5.070 4.480 0.228 0.000 0.339 112 M C -1.122 174.905 176.300 -0.455 0.000 1.177 112 M CA -0.411 54.543 55.300 -0.577 0.000 1.068 112 M CB 0.268 32.548 32.600 -0.535 0.000 1.602 112 M HN 0.598 nan 8.290 nan 0.000 0.457 113 F N 2.057 121.940 119.950 -0.111 0.000 2.540 113 F HA 0.584 5.247 4.527 0.226 0.000 0.317 113 F C -0.068 175.712 175.800 -0.034 0.000 1.104 113 F CA -0.607 57.365 58.000 -0.046 0.000 0.913 113 F CB 1.420 40.398 39.000 -0.037 0.000 1.170 113 F HN 0.352 nan 8.300 nan 0.000 0.450 114 I N 3.581 124.248 120.570 0.161 0.000 2.354 114 I HA 0.365 4.672 4.170 0.228 0.000 0.292 114 I C -0.738 175.433 176.117 0.090 0.000 0.989 114 I CA -1.008 60.347 61.300 0.093 0.000 1.188 114 I CB 1.573 39.608 38.000 0.059 0.000 1.342 114 I HN 0.201 nan 8.210 nan 0.000 0.457 115 V N 6.480 126.430 119.914 0.060 0.000 2.461 115 V HA 0.462 4.719 4.120 0.228 0.000 0.275 115 V C 1.093 177.203 176.094 0.026 0.000 1.047 115 V CA 0.284 62.607 62.300 0.038 0.000 0.955 115 V CB 0.308 32.142 31.823 0.018 0.000 0.988 115 V HN 1.118 nan 8.190 nan 0.000 0.471 116 G N 4.689 113.502 108.800 0.022 0.000 2.634 116 G HA2 -0.353 3.744 3.960 0.228 0.000 0.309 116 G HA3 -0.353 3.744 3.960 0.228 0.000 0.309 116 G C 0.300 175.210 174.900 0.018 0.000 1.265 116 G CA 0.698 45.807 45.100 0.016 0.000 0.998 116 G HN 0.960 nan 8.290 nan 0.000 0.551 117 K N 3.122 123.531 120.400 0.014 0.000 2.402 117 K HA 0.336 4.793 4.320 0.228 0.000 0.285 117 K C -1.671 174.939 176.600 0.017 0.000 1.054 117 K CA -0.806 55.490 56.287 0.014 0.000 1.001 117 K CB 0.705 33.212 32.500 0.011 0.000 0.946 117 K HN 0.365 nan 8.250 nan 0.000 0.473 118 P HA 0.051 nan 4.420 nan 0.000 0.276 118 P C -0.847 176.464 177.300 0.018 0.000 1.252 118 P CA -0.418 62.695 63.100 0.021 0.000 0.802 118 P CB 1.054 32.769 31.700 0.025 0.000 1.035 119 T N -1.546 113.019 114.554 0.018 0.000 2.895 119 T HA 0.305 4.792 4.350 0.228 0.000 0.283 119 T C 1.537 176.249 174.700 0.022 0.000 1.014 119 T CA -0.842 61.268 62.100 0.017 0.000 1.037 119 T CB 0.483 69.359 68.868 0.014 0.000 1.006 119 T HN 0.101 nan 8.240 nan 0.000 0.468 120 I N 1.498 122.082 120.570 0.024 0.000 2.208 120 I HA -0.114 4.193 4.170 0.228 0.000 0.245 120 I C 2.322 178.464 176.117 0.041 0.000 1.097 120 I CA 1.560 62.879 61.300 0.031 0.000 1.363 120 I CB -1.182 36.836 38.000 0.029 0.000 1.051 120 I HN 0.703 nan 8.210 nan 0.000 0.413 121 M N 1.189 120.813 119.600 0.040 0.000 2.175 121 M HA -0.043 4.574 4.480 0.228 0.000 0.264 121 M C 2.100 178.416 176.300 0.027 0.000 1.063 121 M CA 1.818 57.149 55.300 0.053 0.000 1.119 121 M CB -1.134 31.495 32.600 0.047 0.000 1.377 121 M HN 0.158 nan 8.290 nan 0.000 0.415 122 G N -0.610 108.197 108.800 0.011 0.000 2.421 122 G HA2 -0.199 3.898 3.960 0.228 0.000 0.216 122 G HA3 -0.199 3.898 3.960 0.228 0.000 0.216 122 G C 1.438 176.342 174.900 0.006 0.000 1.171 122 G CA 0.877 45.973 45.100 -0.006 0.000 0.775 122 G HN 0.588 nan 8.290 nan 0.000 0.543 123 E N -0.147 120.067 120.200 0.024 0.000 2.077 123 E HA -0.129 4.358 4.350 0.228 0.000 0.193 123 E C 2.507 179.135 176.600 0.047 0.000 0.989 123 E CA 0.725 57.146 56.400 0.035 0.000 0.800 123 E CB -0.122 29.599 29.700 0.034 0.000 0.746 123 E HN 0.381 nan 8.360 nan 0.000 0.452 124 R N 0.821 121.361 120.500 0.066 0.000 2.073 124 R HA -0.166 4.311 4.340 0.228 0.000 0.234 124 R C 2.468 178.847 176.300 0.132 0.000 1.134 124 R CA 1.038 57.209 56.100 0.118 0.000 0.952 124 R CB -0.272 30.129 30.300 0.169 0.000 0.850 124 R HN 0.132 nan 8.270 nan 0.000 0.433 125 L N 0.737 121.966 121.223 0.010 0.000 2.042 125 L HA -0.209 4.268 4.340 0.228 0.000 0.210 125 L C 2.169 178.997 176.870 -0.070 0.000 1.076 125 L CA 1.773 56.473 54.840 -0.234 0.000 0.749 125 L CB -0.704 41.125 42.059 -0.383 0.000 0.893 125 L HN 0.317 nan 8.230 nan 0.000 0.432 126 C N -0.559 118.747 119.300 0.010 0.000 2.429 126 C HA -0.125 4.472 4.460 0.228 0.000 0.277 126 C C 2.889 177.944 174.990 0.108 0.000 1.262 126 C CA 1.050 60.145 59.018 0.128 0.000 1.733 126 C CB -1.025 26.792 27.740 0.127 0.000 2.010 126 C HN 0.610 nan 8.230 nan 0.000 0.483 127 R N 0.857 121.386 120.500 0.047 0.000 2.083 127 R HA -0.122 4.356 4.340 0.228 0.000 0.237 127 R C 2.012 178.321 176.300 0.014 0.000 1.137 127 R CA 1.748 57.842 56.100 -0.010 0.000 0.951 127 R CB -0.263 30.054 30.300 0.029 0.000 0.851 127 R HN 0.335 nan 8.270 nan 0.000 0.434 128 I N 0.908 121.560 120.570 0.137 0.000 2.226 128 I HA -0.209 4.098 4.170 0.228 0.000 0.245 128 I C 2.108 178.373 176.117 0.246 0.000 1.100 128 I CA 1.542 63.005 61.300 0.271 0.000 1.374 128 I CB -1.400 36.820 38.000 0.367 0.000 1.057 128 I HN 0.281 nan 8.210 nan 0.000 0.413 129 T N 0.267 114.897 114.554 0.127 0.000 2.708 129 T HA -0.250 4.237 4.350 0.228 0.000 0.266 129 T C 1.870 176.533 174.700 -0.061 0.000 1.037 129 T CA 1.499 63.661 62.100 0.104 0.000 1.146 129 T CB -0.237 68.725 68.868 0.156 0.000 0.865 129 T HN 0.387 nan 8.240 nan 0.000 0.435 130 Q N 0.643 120.206 119.800 -0.395 0.000 2.124 130 Q HA -0.145 4.332 4.340 0.228 0.000 0.202 130 Q C 2.141 177.756 176.000 -0.642 0.000 0.977 130 Q CA 1.348 56.601 55.803 -0.916 0.000 0.850 130 Q CB -0.039 27.811 28.738 -1.481 0.000 0.901 130 Q HN 0.601 nan 8.270 nan 0.000 0.429 131 E N -0.041 119.944 120.200 -0.359 0.000 2.110 131 E HA -0.167 4.320 4.350 0.228 0.000 0.193 131 E C 2.095 178.529 176.600 -0.277 0.000 0.988 131 E CA 1.305 57.554 56.400 -0.252 0.000 0.804 131 E CB 0.011 29.699 29.700 -0.021 0.000 0.745 131 E HN 0.443 nan 8.360 nan 0.000 0.458 132 S N 0.937 116.579 115.700 -0.096 0.000 2.402 132 S HA -0.139 4.468 4.470 0.228 0.000 0.229 132 S C 2.058 176.650 174.600 -0.014 0.000 1.021 132 S CA 0.681 58.850 58.200 -0.051 0.000 0.974 132 S CB -0.207 63.132 63.200 0.232 0.000 0.800 132 S HN 0.193 nan 8.310 nan 0.000 0.484 133 L N 0.417 121.637 121.223 -0.004 0.000 2.056 133 L HA 0.095 4.572 4.340 0.228 0.000 0.207 133 L C 2.247 179.240 176.870 0.205 0.000 1.078 133 L CA 1.697 56.594 54.840 0.095 0.000 0.749 133 L CB -1.179 40.931 42.059 0.085 0.000 0.901 133 L HN 0.205 nan 8.230 nan 0.000 0.433 134 Y N 0.292 120.549 120.300 -0.073 0.000 2.181 134 Y HA -0.180 4.505 4.550 0.226 0.000 0.288 134 Y C 2.454 178.302 175.900 -0.086 0.000 1.146 134 Y CA 1.513 59.569 58.100 -0.074 0.000 1.164 134 Y CB -1.263 37.133 38.460 -0.108 0.000 0.982 134 Y HN 0.405 nan 8.280 nan 0.000 0.515 135 L N -0.832 120.398 121.223 0.012 0.000 2.083 135 L HA 0.028 4.505 4.340 0.228 0.000 0.209 135 L C 2.282 179.155 176.870 0.005 0.000 1.083 135 L CA 2.027 56.828 54.840 -0.065 0.000 0.752 135 L CB -1.417 40.497 42.059 -0.242 0.000 0.899 135 L HN -0.028 nan 8.230 nan 0.000 0.433 136 A N 0.471 123.318 122.820 0.045 0.000 1.898 136 A HA -0.026 4.431 4.320 0.228 0.000 0.216 136 A C 2.307 179.951 177.584 0.101 0.000 1.181 136 A CA 1.878 53.970 52.037 0.092 0.000 0.620 136 A CB -0.973 18.114 19.000 0.145 0.000 0.819 136 A HN 0.512 nan 8.150 nan 0.000 0.442 137 L N -0.923 120.356 121.223 0.094 0.000 2.083 137 L HA -0.180 4.297 4.340 0.228 0.000 0.209 137 L C 2.714 179.613 176.870 0.047 0.000 1.083 137 L CA 1.307 56.181 54.840 0.056 0.000 0.752 137 L CB -0.448 41.614 42.059 0.005 0.000 0.899 137 L HN 0.343 nan 8.230 nan 0.000 0.433 138 R N -0.495 120.029 120.500 0.039 0.000 2.237 138 R HA -0.069 4.408 4.340 0.228 0.000 0.219 138 R C 2.029 178.439 176.300 0.182 0.000 1.080 138 R CA 0.959 57.104 56.100 0.076 0.000 0.995 138 R CB -0.152 30.165 30.300 0.027 0.000 0.875 138 R HN 0.439 nan 8.270 nan 0.000 0.462 139 M N 0.069 119.731 119.600 0.103 0.000 2.501 139 M HA 0.039 4.656 4.480 0.228 0.000 0.261 139 M C 0.329 176.626 176.300 -0.005 0.000 1.129 139 M CA 0.287 55.609 55.300 0.038 0.000 1.126 139 M CB 0.625 33.242 32.600 0.030 0.000 1.359 139 M HN -0.205 nan 8.290 nan 0.000 0.471 140 V N 4.117 124.076 119.914 0.076 0.000 2.493 140 V HA 0.011 4.268 4.120 0.228 0.000 0.292 140 V C 0.094 176.211 176.094 0.038 0.000 1.016 140 V CA 0.521 62.873 62.300 0.086 0.000 1.097 140 V CB -0.926 30.973 31.823 0.126 0.000 0.947 140 V HN 0.410 nan 8.190 nan 0.000 0.479 141 K N 4.481 124.878 120.400 -0.005 0.000 2.660 141 K HA 0.499 4.956 4.320 0.228 0.000 0.285 141 K C -3.429 173.164 176.600 -0.010 0.000 0.997 141 K CA -1.953 54.319 56.287 -0.024 0.000 0.861 141 K CB 1.547 33.942 32.500 -0.175 0.000 1.469 141 K HN 0.188 nan 8.250 nan 0.000 0.395 142 P HA 0.023 nan 4.420 nan 0.000 0.265 142 P C 0.637 177.929 177.300 -0.012 0.000 1.187 142 P CA 1.912 65.017 63.100 0.008 0.000 0.766 142 P CB 0.591 32.299 31.700 0.013 0.000 0.820 143 G N 2.468 111.263 108.800 -0.008 0.000 2.268 143 G HA2 -0.272 3.825 3.960 0.228 0.000 0.240 143 G HA3 -0.272 3.825 3.960 0.228 0.000 0.240 143 G C 0.260 175.144 174.900 -0.026 0.000 1.010 143 G CA -0.118 44.971 45.100 -0.018 0.000 0.618 143 G HN 0.604 nan 8.290 nan 0.000 0.516 144 I N 1.326 121.877 120.570 -0.032 0.000 2.662 144 I HA 0.402 4.709 4.170 0.228 0.000 0.291 144 I C 0.106 176.203 176.117 -0.034 0.000 1.046 144 I CA -0.872 60.406 61.300 -0.037 0.000 1.361 144 I CB 0.787 38.760 38.000 -0.046 0.000 1.429 144 I HN 0.193 nan 8.210 nan 0.000 0.558 145 N N 5.655 124.332 118.700 -0.038 0.000 2.498 145 N HA 0.199 5.076 4.740 0.228 0.000 0.287 145 N C 0.716 176.187 175.510 -0.065 0.000 1.097 145 N CA -0.278 52.741 53.050 -0.052 0.000 0.973 145 N CB 1.709 40.169 38.487 -0.046 0.000 1.153 145 N HN 0.687 nan 8.380 nan 0.000 0.472 146 L N 2.521 123.681 121.223 -0.104 0.000 2.187 146 L HA -0.124 4.353 4.340 0.228 0.000 0.213 146 L C 2.495 179.300 176.870 -0.108 0.000 1.100 146 L CA 0.934 55.693 54.840 -0.136 0.000 0.765 146 L CB -0.181 41.744 42.059 -0.224 0.000 0.904 146 L HN 0.603 nan 8.230 nan 0.000 0.437 147 R N 0.586 121.030 120.500 -0.095 0.000 2.081 147 R HA -0.194 4.284 4.340 0.228 0.000 0.235 147 R C 2.052 178.326 176.300 -0.044 0.000 1.131 147 R CA 1.602 57.654 56.100 -0.081 0.000 0.960 147 R CB -0.050 30.211 30.300 -0.065 0.000 0.856 147 R HN 0.424 nan 8.270 nan 0.000 0.436 148 E N 0.232 120.414 120.200 -0.031 0.000 2.118 148 E HA -0.212 4.275 4.350 0.228 0.000 0.195 148 E C 2.037 178.642 176.600 0.008 0.000 0.992 148 E CA 1.579 57.974 56.400 -0.008 0.000 0.804 148 E CB -0.132 29.562 29.700 -0.011 0.000 0.741 148 E HN 0.452 nan 8.360 nan 0.000 0.458 149 I N 0.805 121.377 120.570 0.003 0.000 2.202 149 I HA -0.153 4.155 4.170 0.228 0.000 0.242 149 I C 2.619 178.767 176.117 0.051 0.000 1.091 149 I CA 1.137 62.457 61.300 0.034 0.000 1.368 149 I CB -0.647 37.379 38.000 0.043 0.000 1.058 149 I HN 0.155 nan 8.210 nan 0.000 0.410 150 G N 0.683 109.487 108.800 0.007 0.000 2.418 150 G HA2 -0.242 3.855 3.960 0.228 0.000 0.217 150 G HA3 -0.242 3.855 3.960 0.228 0.000 0.217 150 G C 1.872 176.817 174.900 0.075 0.000 1.158 150 G CA 0.866 45.974 45.100 0.014 0.000 0.771 150 G HN 0.486 nan 8.290 nan 0.000 0.545 151 A N 1.096 123.947 122.820 0.051 0.000 1.933 151 A HA 0.276 4.733 4.320 0.228 0.000 0.218 151 A C 2.798 180.443 177.584 0.103 0.000 1.175 151 A CA 2.220 54.304 52.037 0.079 0.000 0.628 151 A CB -0.706 18.324 19.000 0.050 0.000 0.814 151 A HN 0.767 nan 8.150 nan 0.000 0.444 152 A N -0.085 122.790 122.820 0.092 0.000 1.898 152 A HA -0.034 4.424 4.320 0.228 0.000 0.216 152 A C 2.110 179.787 177.584 0.156 0.000 1.181 152 A CA 1.395 53.496 52.037 0.106 0.000 0.620 152 A CB -0.559 18.484 19.000 0.073 0.000 0.819 152 A HN 0.493 nan 8.150 nan 0.000 0.442 153 I N -0.563 120.106 120.570 0.164 0.000 2.142 153 I HA -0.328 3.979 4.170 0.228 0.000 0.240 153 I C 2.842 179.114 176.117 0.257 0.000 1.078 153 I CA 1.955 63.384 61.300 0.216 0.000 1.343 153 I CB -0.417 37.722 38.000 0.232 0.000 1.046 153 I HN 0.557 nan 8.210 nan 0.000 0.405 154 Q N 1.559 121.495 119.800 0.227 0.000 2.061 154 Q HA -0.292 4.185 4.340 0.228 0.000 0.204 154 Q C 2.273 178.374 176.000 0.168 0.000 0.984 154 Q CA 1.958 57.885 55.803 0.207 0.000 0.846 154 Q CB -0.084 28.780 28.738 0.211 0.000 0.902 154 Q HN 0.345 nan 8.270 nan 0.000 0.421 155 K N -0.508 119.988 120.400 0.161 0.000 2.063 155 K HA -0.197 4.260 4.320 0.228 0.000 0.208 155 K C 1.940 178.627 176.600 0.146 0.000 1.048 155 K CA 1.468 57.833 56.287 0.130 0.000 0.928 155 K CB -0.335 32.238 32.500 0.122 0.000 0.713 155 K HN 0.260 nan 8.250 nan 0.000 0.442 156 F N 1.149 121.132 119.950 0.056 0.000 2.075 156 F HA -0.206 4.458 4.527 0.228 0.000 0.297 156 F C 1.861 177.690 175.800 0.049 0.000 1.113 156 F CA 1.352 59.380 58.000 0.047 0.000 1.218 156 F CB -0.445 38.590 39.000 0.059 0.000 0.984 156 F HN -0.201 nan 8.300 nan 0.000 0.472 157 V N 0.769 120.755 119.914 0.118 0.000 2.295 157 V HA -0.307 3.950 4.120 0.228 0.000 0.246 157 V C 2.238 178.310 176.094 -0.037 0.000 1.049 157 V CA 2.407 64.740 62.300 0.054 0.000 1.024 157 V CB -0.766 31.182 31.823 0.209 0.000 0.648 157 V HN 0.381 nan 8.190 nan 0.000 0.447 158 E N 0.316 120.514 120.200 -0.003 0.000 2.150 158 E HA -0.130 4.357 4.350 0.228 0.000 0.193 158 E C 2.253 178.781 176.600 -0.119 0.000 0.985 158 E CA 1.101 57.481 56.400 -0.033 0.000 0.814 158 E CB -0.303 29.403 29.700 0.010 0.000 0.752 158 E HN 0.607 nan 8.360 nan 0.000 0.466 159 A N 1.526 124.255 122.820 -0.151 0.000 2.067 159 A HA -0.156 4.301 4.320 0.228 0.000 0.219 159 A C 1.758 179.168 177.584 -0.289 0.000 1.158 159 A CA 1.019 52.947 52.037 -0.182 0.000 0.661 159 A CB -0.057 18.847 19.000 -0.159 0.000 0.801 159 A HN 0.021 nan 8.150 nan 0.000 0.452 160 E N -1.183 118.762 120.200 -0.425 0.000 2.489 160 E HA 0.184 4.671 4.350 0.228 0.000 0.193 160 E C 1.195 177.316 176.600 -0.799 0.000 1.057 160 E CA 0.634 56.663 56.400 -0.619 0.000 0.866 160 E CB -0.156 29.094 29.700 -0.750 0.000 0.916 160 E HN 0.772 nan 8.360 nan 0.000 0.500 161 G N 0.932 109.439 108.800 -0.488 0.000 2.141 161 G HA2 -0.254 3.843 3.960 0.228 0.000 0.242 161 G HA3 -0.254 3.843 3.960 0.228 0.000 0.242 161 G C -0.004 174.778 174.900 -0.197 0.000 0.982 161 G CA 0.093 44.983 45.100 -0.349 0.000 0.662 161 G HN 0.126 nan 8.290 nan 0.000 0.527 162 F N 1.008 120.928 119.950 -0.051 0.000 2.525 162 F HA 0.864 5.529 4.527 0.229 0.000 0.346 162 F C 0.872 176.662 175.800 -0.017 0.000 1.072 162 F CA -1.320 56.661 58.000 -0.030 0.000 1.033 162 F CB 1.488 40.471 39.000 -0.029 0.000 1.324 162 F HN 0.390 nan 8.300 nan 0.000 0.491 163 S N -0.644 115.186 115.700 0.217 0.000 2.599 163 S HA 0.838 5.445 4.470 0.228 0.000 0.287 163 S C -1.467 173.192 174.600 0.099 0.000 1.105 163 S CA -0.806 57.462 58.200 0.114 0.000 0.899 163 S CB 1.625 64.865 63.200 0.066 0.000 1.100 163 S HN 0.327 nan 8.310 nan 0.000 0.482 164 V N 1.986 121.948 119.914 0.081 0.000 2.435 164 V HA 0.389 4.646 4.120 0.228 0.000 0.290 164 V C -0.074 176.050 176.094 0.049 0.000 1.030 164 V CA -0.826 61.534 62.300 0.099 0.000 0.881 164 V CB 1.557 33.484 31.823 0.173 0.000 0.983 164 V HN 0.826 nan 8.190 nan 0.000 0.445 165 V N 6.967 126.931 119.914 0.085 0.000 2.529 165 V HA 0.138 4.395 4.120 0.228 0.000 0.292 165 V C 1.407 177.557 176.094 0.094 0.000 1.028 165 V CA -0.106 62.245 62.300 0.084 0.000 1.074 165 V CB 0.753 32.661 31.823 0.142 0.000 0.958 165 V HN 0.824 nan 8.190 nan 0.000 0.481 166 R N 3.231 123.701 120.500 -0.050 0.000 2.210 166 R HA 0.044 4.522 4.340 0.228 0.000 0.203 166 R C 1.642 177.968 176.300 0.045 0.000 1.010 166 R CA 0.325 56.333 56.100 -0.154 0.000 1.008 166 R CB -0.082 29.962 30.300 -0.427 0.000 0.923 166 R HN 0.681 nan 8.270 nan 0.000 0.469 167 E N -0.145 120.037 120.200 -0.029 0.000 2.268 167 E HA -0.044 4.443 4.350 0.228 0.000 0.195 167 E C -0.261 176.035 176.600 -0.506 0.000 0.995 167 E CA 0.955 57.194 56.400 -0.269 0.000 0.836 167 E CB -0.043 29.417 29.700 -0.400 0.000 0.763 167 E HN 0.266 nan 8.360 nan 0.000 0.491 168 Y N -1.410 118.961 120.300 0.119 0.000 2.562 168 Y HA 0.520 5.198 4.550 0.212 0.000 0.343 168 Y C 0.119 176.148 175.900 0.215 0.000 1.025 168 Y CA -1.459 56.722 58.100 0.135 0.000 1.082 168 Y CB 1.561 40.080 38.460 0.098 0.000 1.264 168 Y HN -0.020 nan 8.280 nan 0.000 0.478 169 C N -1.286 118.224 119.300 0.350 0.000 3.332 169 C HA 0.954 5.551 4.460 0.228 0.000 0.329 169 C C 0.461 175.643 174.990 0.321 0.000 1.434 169 C CA -0.824 58.333 59.018 0.231 0.000 1.314 169 C CB 1.104 28.857 27.740 0.022 0.000 1.664 169 C HN 1.137 nan 8.230 nan 0.000 0.457 170 G N -0.150 108.738 108.800 0.147 0.000 2.653 170 G HA2 0.629 4.726 3.960 0.228 0.000 0.265 170 G HA3 0.629 4.726 3.960 0.228 0.000 0.265 170 G C -0.735 174.287 174.900 0.205 0.000 1.237 170 G CA 0.300 45.529 45.100 0.217 0.000 0.946 170 G HN 1.628 nan 8.290 nan 0.000 0.522 171 H N -3.771 115.418 119.070 0.197 0.000 3.037 171 H HA 0.565 5.274 4.556 0.255 0.000 0.336 171 H C 0.131 175.583 175.328 0.207 0.000 1.323 171 H CA -0.657 55.487 56.048 0.161 0.000 1.159 171 H CB 0.473 30.355 29.762 0.200 0.000 1.882 171 H HN 0.832 nan 8.280 nan 0.000 0.535 172 G N 0.293 109.242 108.800 0.250 0.000 2.594 172 G HA2 0.433 4.530 3.960 0.228 0.000 0.243 172 G HA3 0.433 4.530 3.960 0.228 0.000 0.243 172 G C -0.652 174.418 174.900 0.282 0.000 1.229 172 G CA -0.169 45.076 45.100 0.241 0.000 0.843 172 G HN 0.878 nan 8.290 nan 0.000 0.578 173 I N -0.079 120.622 120.570 0.218 0.000 2.842 173 I HA 0.660 4.967 4.170 0.228 0.000 0.297 173 I C 0.340 176.566 176.117 0.182 0.000 1.380 173 I CA 0.036 61.453 61.300 0.194 0.000 1.018 173 I CB 1.904 40.022 38.000 0.197 0.000 1.311 173 I HN 0.934 nan 8.210 nan 0.000 0.439 174 G N 5.023 113.915 108.800 0.153 0.000 2.680 174 G HA2 0.115 4.212 3.960 0.228 0.000 0.092 174 G HA3 0.115 4.212 3.960 0.228 0.000 0.092 174 G C 0.184 175.084 174.900 -0.001 0.000 1.097 174 G CA -0.399 44.840 45.100 0.232 0.000 1.368 174 G HN 0.510 nan 8.290 nan 0.000 0.619 175 R N 0.625 120.948 120.500 -0.295 0.000 2.280 175 R HA 0.198 4.675 4.340 0.228 0.000 0.207 175 R C 1.149 177.427 176.300 -0.036 0.000 1.043 175 R CA 0.772 56.654 56.100 -0.363 0.000 1.006 175 R CB 0.047 30.102 30.300 -0.408 0.000 0.885 175 R HN 0.383 nan 8.270 nan 0.000 0.467 176 G N -0.902 107.843 108.800 -0.093 0.000 2.416 176 G HA2 0.192 4.289 3.960 0.228 0.000 0.329 176 G HA3 0.192 4.289 3.960 0.228 0.000 0.329 176 G C -0.156 174.465 174.900 -0.464 0.000 1.173 176 G CA -0.660 44.352 45.100 -0.146 0.000 0.929 176 G HN -0.060 nan 8.290 nan 0.000 0.475 177 F N 1.304 120.759 119.950 -0.825 0.000 2.046 177 F HA 0.006 4.697 4.527 0.274 0.000 0.297 177 F C 0.834 176.225 175.800 -0.681 0.000 1.123 177 F CA 0.915 58.368 58.000 -0.911 0.000 1.199 177 F CB -0.420 38.269 39.000 -0.518 0.000 0.972 177 F HN 0.432 nan 8.300 nan 0.000 0.474 178 H N 0.003 119.027 119.070 -0.076 0.000 2.539 178 H HA 0.499 5.033 4.556 -0.037 0.000 0.332 178 H C -0.586 174.752 175.328 0.017 0.000 1.031 178 H CA -0.709 55.244 56.048 -0.158 0.000 1.206 178 H CB 1.053 30.566 29.762 -0.416 0.000 1.446 178 H HN 0.170 nan 8.280 nan 0.000 0.496 179 E N 1.473 121.796 120.200 0.204 0.000 2.423 179 E HA 0.289 4.776 4.350 0.228 0.000 0.269 179 E C -0.522 176.166 176.600 0.146 0.000 0.948 179 E CA -1.134 55.352 56.400 0.144 0.000 0.802 179 E CB 2.045 31.818 29.700 0.122 0.000 1.339 179 E HN 0.528 nan 8.360 nan 0.000 0.445 180 E N 1.872 122.129 120.200 0.095 0.000 2.392 180 E HA 0.159 4.646 4.350 0.228 0.000 0.259 180 E C -2.045 174.592 176.600 0.063 0.000 1.108 180 E CA -1.422 55.016 56.400 0.063 0.000 0.916 180 E CB 0.413 30.134 29.700 0.034 0.000 0.989 180 E HN 0.227 nan 8.360 nan 0.000 0.432 181 P HA 0.095 nan 4.420 nan 0.000 0.281 181 P C -1.082 176.200 177.300 -0.031 0.000 1.281 181 P CA -0.552 62.524 63.100 -0.041 0.000 0.811 181 P CB 0.825 32.453 31.700 -0.120 0.000 1.154 182 Q N -0.344 119.423 119.800 -0.054 0.000 2.243 182 Q HA 0.386 4.863 4.340 0.228 0.000 0.252 182 Q C -0.649 175.267 176.000 -0.140 0.000 0.909 182 Q CA -0.715 55.061 55.803 -0.045 0.000 0.922 182 Q CB 1.322 30.031 28.738 -0.048 0.000 1.215 182 Q HN 0.166 nan 8.270 nan 0.000 0.427 183 V N 4.914 124.738 119.914 -0.149 0.000 2.239 183 V HA 0.213 4.470 4.120 0.228 0.000 0.267 183 V C 0.043 175.876 176.094 -0.435 0.000 1.056 183 V CA -0.391 61.750 62.300 -0.266 0.000 0.830 183 V CB 0.026 31.734 31.823 -0.193 0.000 1.090 183 V HN 0.652 nan 8.190 nan 0.000 0.459 184 L N 3.383 124.354 121.223 -0.421 0.000 2.456 184 L HA 0.275 4.752 4.340 0.228 0.000 0.272 184 L C 0.746 177.292 176.870 -0.539 0.000 1.189 184 L CA -0.081 54.428 54.840 -0.551 0.000 0.846 184 L CB 0.260 41.858 42.059 -0.768 0.000 1.111 184 L HN 0.662 nan 8.230 nan 0.000 0.475 185 H N 1.865 120.926 119.070 -0.015 0.000 2.550 185 H HA 0.253 4.947 4.556 0.229 0.000 0.304 185 H C -1.084 174.384 175.328 0.233 0.000 1.086 185 H CA -0.235 55.889 56.048 0.125 0.000 1.089 185 H CB -0.248 29.636 29.762 0.203 0.000 1.528 185 H HN 0.481 nan 8.280 nan 0.000 0.539 186 Y N -3.675 116.685 120.300 0.101 0.000 2.689 186 Y HA 0.326 5.013 4.550 0.229 0.000 0.333 186 Y C -1.235 174.690 175.900 0.042 0.000 1.208 186 Y CA -1.965 56.185 58.100 0.083 0.000 1.055 186 Y CB 0.768 39.277 38.460 0.082 0.000 1.304 186 Y HN -0.126 nan 8.280 nan 0.000 0.455 187 D N 1.231 121.743 120.400 0.186 0.000 2.390 187 D HA 0.417 5.194 4.640 0.228 0.000 0.249 187 D C -0.795 175.554 176.300 0.083 0.000 1.144 187 D CA 0.750 54.795 54.000 0.076 0.000 0.880 187 D CB 0.949 41.805 40.800 0.093 0.000 1.182 187 D HN 0.781 nan 8.370 nan 0.000 0.451 188 S N 2.755 118.436 115.700 -0.031 0.000 2.572 188 S HA 0.292 4.899 4.470 0.228 0.000 0.274 188 S C 0.536 175.120 174.600 -0.026 0.000 1.150 188 S CA -0.791 57.399 58.200 -0.017 0.000 0.944 188 S CB 1.009 64.139 63.200 -0.117 0.000 1.071 188 S HN 0.530 nan 8.310 nan 0.000 0.479 189 R N 2.137 122.638 120.500 0.002 0.000 2.285 189 R HA 0.017 4.494 4.340 0.228 0.000 0.213 189 R C 1.215 177.503 176.300 -0.020 0.000 1.068 189 R CA 1.174 57.270 56.100 -0.006 0.000 1.004 189 R CB 0.033 30.337 30.300 0.005 0.000 0.873 189 R HN 0.687 nan 8.270 nan 0.000 0.467 190 E N -0.220 119.964 120.200 -0.027 0.000 2.435 190 E HA -0.006 4.481 4.350 0.228 0.000 0.195 190 E C -0.169 176.395 176.600 -0.059 0.000 1.029 190 E CA 0.455 56.833 56.400 -0.036 0.000 0.865 190 E CB 0.476 30.158 29.700 -0.031 0.000 0.833 190 E HN 0.103 nan 8.360 nan 0.000 0.510 191 T N 1.691 116.198 114.554 -0.079 0.000 2.743 191 T HA 0.229 4.716 4.350 0.228 0.000 0.293 191 T C -0.134 174.520 174.700 -0.077 0.000 0.945 191 T CA -0.440 61.601 62.100 -0.099 0.000 1.030 191 T CB 0.559 69.342 68.868 -0.141 0.000 0.912 191 T HN -0.066 nan 8.240 nan 0.000 0.483 192 N N 3.336 121.992 118.700 -0.073 0.000 2.751 192 N HA 0.217 5.094 4.740 0.228 0.000 0.234 192 N C -1.722 173.750 175.510 -0.063 0.000 1.403 192 N CA -0.211 52.803 53.050 -0.059 0.000 0.747 192 N CB 0.762 39.224 38.487 -0.042 0.000 1.326 192 N HN 0.302 nan 8.380 nan 0.000 0.532 193 V N 1.818 121.683 119.914 -0.081 0.000 2.443 193 V HA 0.455 4.712 4.120 0.228 0.000 0.293 193 V C 0.072 176.118 176.094 -0.080 0.000 1.021 193 V CA -0.820 61.427 62.300 -0.087 0.000 0.848 193 V CB 1.814 33.559 31.823 -0.131 0.000 0.998 193 V HN 0.129 nan 8.190 nan 0.000 0.424 194 V N 6.233 126.115 119.914 -0.053 0.000 2.432 194 V HA 0.367 4.624 4.120 0.228 0.000 0.275 194 V C 0.353 176.431 176.094 -0.026 0.000 1.043 194 V CA -0.449 61.828 62.300 -0.038 0.000 0.925 194 V CB 1.399 33.207 31.823 -0.024 0.000 0.985 194 V HN 0.636 nan 8.190 nan 0.000 0.466 195 L N 5.665 126.879 121.223 -0.015 0.000 2.461 195 L HA 0.398 4.875 4.340 0.228 0.000 0.272 195 L C 0.285 177.176 176.870 0.035 0.000 1.197 195 L CA 0.018 54.874 54.840 0.026 0.000 0.836 195 L CB 0.277 42.377 42.059 0.069 0.000 1.105 195 L HN 0.534 nan 8.230 nan 0.000 0.477 196 K N 2.121 122.555 120.400 0.057 0.000 2.469 196 K HA 0.482 4.939 4.320 0.228 0.000 0.254 196 K C -2.619 174.017 176.600 0.059 0.000 0.939 196 K CA -2.097 54.218 56.287 0.046 0.000 0.812 196 K CB 1.934 34.457 32.500 0.038 0.000 1.301 196 K HN 0.133 nan 8.250 nan 0.000 0.433 197 P HA 0.075 nan 4.420 nan 0.000 0.268 197 P C 0.679 178.003 177.300 0.041 0.000 1.205 197 P CA 0.862 63.984 63.100 0.038 0.000 0.771 197 P CB 0.475 32.189 31.700 0.024 0.000 0.858 198 G N 1.594 110.416 108.800 0.038 0.000 2.232 198 G HA2 -0.240 3.857 3.960 0.228 0.000 0.226 198 G HA3 -0.240 3.857 3.960 0.228 0.000 0.226 198 G C 0.181 175.121 174.900 0.066 0.000 0.996 198 G CA -0.373 44.751 45.100 0.039 0.000 0.626 198 G HN 0.449 nan 8.290 nan 0.000 0.509 199 M N 2.447 122.106 119.600 0.100 0.000 2.228 199 M HA 0.449 5.066 4.480 0.228 0.000 0.351 199 M C 0.675 177.069 176.300 0.157 0.000 1.233 199 M CA 0.889 56.288 55.300 0.165 0.000 1.129 199 M CB 0.918 33.662 32.600 0.241 0.000 1.604 199 M HN 0.411 nan 8.290 nan 0.000 0.457 200 T N 1.423 116.079 114.554 0.170 0.000 2.812 200 T HA 0.807 5.294 4.350 0.228 0.000 0.282 200 T C -0.768 174.041 174.700 0.182 0.000 0.990 200 T CA -0.755 61.385 62.100 0.067 0.000 0.960 200 T CB 0.889 69.798 68.868 0.068 0.000 0.948 200 T HN 0.595 nan 8.240 nan 0.000 0.438 201 F N -0.986 118.971 119.950 0.013 0.000 2.779 201 F HA 0.828 5.482 4.527 0.212 0.000 0.316 201 F C -0.532 175.232 175.800 -0.061 0.000 1.164 201 F CA -1.147 56.834 58.000 -0.032 0.000 0.924 201 F CB 0.910 39.896 39.000 -0.023 0.000 1.348 201 F HN 0.729 nan 8.300 nan 0.000 0.467 202 T N -0.471 114.144 114.554 0.101 0.000 2.940 202 T HA 0.836 5.323 4.350 0.228 0.000 0.288 202 T C -0.860 173.992 174.700 0.255 0.000 1.033 202 T CA -0.689 61.430 62.100 0.032 0.000 1.033 202 T CB 1.770 70.540 68.868 -0.163 0.000 1.079 202 T HN 0.737 nan 8.240 nan 0.000 0.496 203 I N 1.780 122.500 120.570 0.249 0.000 2.499 203 I HA 0.389 4.696 4.170 0.228 0.000 0.288 203 I C -0.492 175.796 176.117 0.285 0.000 1.048 203 I CA -0.711 60.811 61.300 0.370 0.000 1.062 203 I CB 2.009 40.202 38.000 0.322 0.000 1.238 203 I HN 0.973 nan 8.210 nan 0.000 0.426 204 E N 6.375 126.768 120.200 0.321 0.000 3.428 204 E HA 0.257 4.744 4.350 0.228 0.000 0.286 204 E C -2.929 173.456 176.600 -0.358 0.000 1.204 204 E CA -1.517 54.910 56.400 0.045 0.000 1.015 204 E CB 0.821 30.622 29.700 0.168 0.000 1.370 204 E HN 0.199 nan 8.360 nan 0.000 0.391 205 P HA 0.003 nan 4.420 nan 0.000 0.268 205 P C -0.370 176.811 177.300 -0.199 0.000 1.204 205 P CA 0.150 62.831 63.100 -0.699 0.000 0.768 205 P CB 0.841 32.329 31.700 -0.353 0.000 0.842 206 M N 2.856 122.407 119.600 -0.082 0.000 2.149 206 M HA 0.321 4.938 4.480 0.228 0.000 0.342 206 M C -0.594 175.711 176.300 0.008 0.000 1.068 206 M CA -0.785 54.502 55.300 -0.022 0.000 0.991 206 M CB 1.796 34.401 32.600 0.007 0.000 1.596 206 M HN 0.050 nan 8.290 nan 0.000 0.439 207 V N 3.884 123.789 119.914 -0.015 0.000 2.448 207 V HA 0.440 4.697 4.120 0.228 0.000 0.295 207 V C -0.416 175.627 176.094 -0.085 0.000 1.025 207 V CA -0.988 61.304 62.300 -0.013 0.000 0.859 207 V CB 1.848 33.672 31.823 0.002 0.000 0.988 207 V HN 0.742 nan 8.190 nan 0.000 0.431 208 N N 2.606 121.274 118.700 -0.053 0.000 2.443 208 N HA 0.546 5.424 4.740 0.228 0.000 0.295 208 N C 0.866 176.303 175.510 -0.121 0.000 1.076 208 N CA -0.115 52.887 53.050 -0.081 0.000 0.919 208 N CB 2.049 40.525 38.487 -0.019 0.000 1.176 208 N HN 0.713 nan 8.380 nan 0.000 0.487 209 A N 1.193 123.900 122.820 -0.189 0.000 1.968 209 A HA 0.154 4.612 4.320 0.228 0.000 0.217 209 A C 1.274 178.938 177.584 0.134 0.000 1.169 209 A CA 1.576 53.526 52.037 -0.145 0.000 0.638 209 A CB -0.543 18.365 19.000 -0.153 0.000 0.812 209 A HN 0.639 nan 8.150 nan 0.000 0.446 210 G N -0.481 108.352 108.800 0.056 0.000 3.227 210 G HA2 0.427 4.524 3.960 0.228 0.000 0.171 210 G HA3 0.427 4.524 3.960 0.228 0.000 0.171 210 G C -0.169 174.766 174.900 0.058 0.000 1.463 210 G CA -0.580 44.559 45.100 0.065 0.000 1.016 210 G HN 0.351 nan 8.290 nan 0.000 0.594 211 K N 0.504 120.924 120.400 0.033 0.000 2.126 211 K HA 0.193 4.650 4.320 0.228 0.000 0.257 211 K C 1.437 178.047 176.600 0.016 0.000 1.007 211 K CA -0.182 56.118 56.287 0.023 0.000 0.928 211 K CB 1.569 34.076 32.500 0.013 0.000 1.013 211 K HN 0.547 nan 8.250 nan 0.000 0.473 212 K N 0.408 120.812 120.400 0.008 0.000 2.211 212 K HA -0.072 4.385 4.320 0.228 0.000 0.203 212 K C -0.298 176.300 176.600 -0.003 0.000 1.050 212 K CA 1.008 57.294 56.287 -0.002 0.000 0.945 212 K CB 0.060 32.544 32.500 -0.027 0.000 0.732 212 K HN 0.359 nan 8.250 nan 0.000 0.451 213 E N 1.960 122.157 120.200 -0.005 0.000 2.452 213 E HA 0.074 4.562 4.350 0.228 0.000 0.261 213 E C 0.179 176.785 176.600 0.010 0.000 0.987 213 E CA 0.249 56.648 56.400 -0.002 0.000 0.926 213 E CB 0.428 30.126 29.700 -0.004 0.000 0.934 213 E HN 0.454 nan 8.360 nan 0.000 0.452 214 I N -0.903 119.679 120.570 0.020 0.000 3.206 214 I HA 0.714 5.021 4.170 0.228 0.000 0.313 214 I C -0.408 175.729 176.117 0.033 0.000 1.103 214 I CA -1.393 59.928 61.300 0.035 0.000 0.985 214 I CB 2.248 40.291 38.000 0.071 0.000 1.240 214 I HN 0.274 nan 8.210 nan 0.000 0.464 215 R N 0.739 121.262 120.500 0.040 0.000 2.584 215 R HA 0.492 4.969 4.340 0.228 0.000 0.276 215 R C -1.619 174.710 176.300 0.049 0.000 1.046 215 R CA -0.364 55.758 56.100 0.036 0.000 0.906 215 R CB 2.469 32.783 30.300 0.023 0.000 1.215 215 R HN 0.877 nan 8.270 nan 0.000 0.449 216 T N 5.035 119.620 114.554 0.051 0.000 2.799 216 T HA 0.344 4.831 4.350 0.228 0.000 0.286 216 T C 0.394 175.120 174.700 0.043 0.000 0.973 216 T CA -0.633 61.505 62.100 0.063 0.000 1.035 216 T CB 0.857 69.766 68.868 0.067 0.000 0.932 216 T HN 0.320 nan 8.240 nan 0.000 0.469 217 M N 2.332 121.965 119.600 0.055 0.000 2.198 217 M HA 0.258 4.875 4.480 0.228 0.000 0.315 217 M C 1.416 177.729 176.300 0.022 0.000 1.134 217 M CA -0.053 55.273 55.300 0.043 0.000 1.171 217 M CB 0.070 32.708 32.600 0.063 0.000 1.413 217 M HN 0.566 nan 8.290 nan 0.000 0.467 218 K N 0.605 121.014 120.400 0.014 0.000 2.555 218 K HA -0.109 4.348 4.320 0.228 0.000 0.193 218 K C 0.564 177.155 176.600 -0.015 0.000 1.032 218 K CA 0.740 57.023 56.287 -0.007 0.000 1.004 218 K CB -0.174 32.325 32.500 -0.003 0.000 0.804 218 K HN 0.590 nan 8.250 nan 0.000 0.496 219 D N -0.420 119.988 120.400 0.014 0.000 2.349 219 D HA -0.009 4.768 4.640 0.228 0.000 0.224 219 D C 1.153 177.404 176.300 -0.082 0.000 1.029 219 D CA 0.650 54.667 54.000 0.030 0.000 0.879 219 D CB 0.003 40.877 40.800 0.123 0.000 0.906 219 D HN 0.175 nan 8.370 nan 0.000 0.528 220 G N -0.852 107.856 108.800 -0.152 0.000 2.184 220 G HA2 -0.324 3.773 3.960 0.228 0.000 0.264 220 G HA3 -0.324 3.773 3.960 0.228 0.000 0.264 220 G C 0.523 175.117 174.900 -0.511 0.000 0.975 220 G CA 0.485 45.346 45.100 -0.400 0.000 0.642 220 G HN 0.459 nan 8.290 nan 0.000 0.536 221 W N -0.745 120.633 121.300 0.130 0.000 4.545 221 W HA 0.298 5.089 4.660 0.218 0.000 0.198 221 W C 1.135 177.759 176.519 0.175 0.000 1.012 221 W CA 0.301 57.752 57.345 0.177 0.000 1.903 221 W CB -0.107 29.499 29.460 0.244 0.000 0.746 221 W HN 0.143 nan 8.180 nan 0.000 0.948 222 T N 3.164 117.945 114.554 0.378 0.000 2.871 222 T HA 0.251 4.738 4.350 0.228 0.000 0.296 222 T C -0.123 174.662 174.700 0.142 0.000 0.998 222 T CA 0.355 62.591 62.100 0.226 0.000 1.162 222 T CB 0.759 69.727 68.868 0.166 0.000 0.947 222 T HN -0.304 nan 8.240 nan 0.000 0.536 223 V N 5.009 124.968 119.914 0.075 0.000 2.495 223 V HA 0.494 4.751 4.120 0.228 0.000 0.298 223 V C 0.137 176.231 176.094 -0.000 0.000 1.031 223 V CA -0.788 61.529 62.300 0.028 0.000 0.871 223 V CB 1.731 33.523 31.823 -0.052 0.000 0.988 223 V HN 0.770 nan 8.190 nan 0.000 0.432 224 K N 1.402 121.812 120.400 0.016 0.000 2.395 224 K HA 0.641 5.098 4.320 0.228 0.000 0.245 224 K C -0.243 176.362 176.600 0.007 0.000 1.017 224 K CA -0.832 55.458 56.287 0.005 0.000 0.852 224 K CB 2.172 34.680 32.500 0.013 0.000 1.311 224 K HN 0.771 nan 8.250 nan 0.000 0.452 225 T N -1.367 113.186 114.554 -0.001 0.000 2.919 225 T HA 0.081 4.568 4.350 0.228 0.000 0.302 225 T C 1.039 175.743 174.700 0.006 0.000 1.031 225 T CA -0.426 61.674 62.100 0.001 0.000 1.127 225 T CB 1.242 70.106 68.868 -0.007 0.000 0.952 225 T HN 0.673 nan 8.240 nan 0.000 0.540 226 K N 1.278 121.683 120.400 0.009 0.000 2.097 226 K HA -0.163 4.294 4.320 0.228 0.000 0.206 226 K C 1.229 177.833 176.600 0.006 0.000 1.049 226 K CA 1.816 58.108 56.287 0.008 0.000 0.933 226 K CB -0.193 32.311 32.500 0.007 0.000 0.717 226 K HN 0.846 nan 8.250 nan 0.000 0.442 227 D N -0.363 120.040 120.400 0.006 0.000 2.328 227 D HA -0.038 4.739 4.640 0.228 0.000 0.221 227 D C -0.094 176.209 176.300 0.005 0.000 1.072 227 D CA -0.074 53.930 54.000 0.006 0.000 0.850 227 D CB 0.187 40.992 40.800 0.008 0.000 0.922 227 D HN 0.046 nan 8.370 nan 0.000 0.516 228 R N -0.201 120.301 120.500 0.003 0.000 3.875 228 R HA -0.146 4.331 4.340 0.228 0.000 0.321 228 R C -0.015 176.283 176.300 -0.004 0.000 1.196 228 R CA 0.947 57.047 56.100 0.000 0.000 0.868 228 R CB -3.162 27.140 30.300 0.003 0.000 1.333 228 R HN 0.586 nan 8.270 nan 0.000 0.522 229 S N -0.538 115.158 115.700 -0.006 0.000 2.645 229 S HA 0.583 5.190 4.470 0.228 0.000 0.266 229 S C 1.003 175.583 174.600 -0.032 0.000 1.258 229 S CA -0.995 57.198 58.200 -0.012 0.000 0.990 229 S CB 1.610 64.807 63.200 -0.005 0.000 0.967 229 S HN 0.253 nan 8.310 nan 0.000 0.556 230 L N 1.538 122.731 121.223 -0.050 0.000 2.467 230 L HA 0.438 4.915 4.340 0.228 0.000 0.270 230 L C 0.661 177.467 176.870 -0.106 0.000 1.205 230 L CA -0.143 54.653 54.840 -0.075 0.000 0.828 230 L CB 1.024 43.029 42.059 -0.089 0.000 1.101 230 L HN 0.801 nan 8.230 nan 0.000 0.479 231 S N 0.879 116.519 115.700 -0.101 0.000 2.540 231 S HA 0.856 5.464 4.470 0.228 0.000 0.275 231 S C -1.073 173.460 174.600 -0.112 0.000 1.123 231 S CA -0.354 57.780 58.200 -0.109 0.000 0.907 231 S CB 1.746 64.900 63.200 -0.077 0.000 1.081 231 S HN 0.743 nan 8.310 nan 0.000 0.476 232 A N 2.792 125.542 122.820 -0.116 0.000 2.515 232 A HA 0.895 5.352 4.320 0.228 0.000 0.296 232 A C -1.065 176.470 177.584 -0.081 0.000 1.094 232 A CA -0.619 51.355 52.037 -0.105 0.000 0.718 232 A CB 1.973 20.923 19.000 -0.084 0.000 1.307 232 A HN 0.797 nan 8.150 nan 0.000 0.408 233 Q N 0.071 119.794 119.800 -0.128 0.000 2.391 233 Q HA 0.627 5.104 4.340 0.228 0.000 0.279 233 Q C -2.401 173.477 176.000 -0.204 0.000 1.028 233 Q CA -0.454 55.294 55.803 -0.091 0.000 0.836 233 Q CB 1.901 30.579 28.738 -0.099 0.000 1.414 233 Q HN 0.728 nan 8.270 nan 0.000 0.397 234 Y N 0.444 120.678 120.300 -0.111 0.000 2.524 234 Y HA 0.480 5.166 4.550 0.226 0.000 0.347 234 Y C -0.760 175.067 175.900 -0.122 0.000 1.005 234 Y CA -0.647 57.367 58.100 -0.143 0.000 1.025 234 Y CB 2.524 40.880 38.460 -0.174 0.000 1.275 234 Y HN 0.666 nan 8.280 nan 0.000 0.460 235 E N 1.954 122.147 120.200 -0.012 0.000 2.331 235 E HA 0.463 4.950 4.350 0.228 0.000 0.275 235 E C -1.940 174.600 176.600 -0.100 0.000 0.895 235 E CA -0.692 55.709 56.400 0.001 0.000 0.753 235 E CB 1.463 31.195 29.700 0.054 0.000 1.216 235 E HN 0.680 nan 8.360 nan 0.000 0.434 236 H N 1.220 120.351 119.070 0.101 0.000 2.851 236 H HA 0.373 5.064 4.556 0.226 0.000 0.372 236 H C -1.043 174.292 175.328 0.012 0.000 1.158 236 H CA -0.510 55.575 56.048 0.061 0.000 1.159 236 H CB 2.359 32.155 29.762 0.057 0.000 1.757 236 H HN 0.423 nan 8.280 nan 0.000 0.546 237 T N 4.184 118.824 114.554 0.144 0.000 2.795 237 T HA 0.567 5.054 4.350 0.228 0.000 0.282 237 T C 0.609 175.262 174.700 -0.078 0.000 0.980 237 T CA -0.595 61.512 62.100 0.012 0.000 1.012 237 T CB 0.376 69.267 68.868 0.039 0.000 0.936 237 T HN 0.488 nan 8.240 nan 0.000 0.457 238 I N -0.104 120.334 120.570 -0.220 0.000 3.174 238 I HA 0.912 5.219 4.170 0.228 0.000 0.313 238 I C -1.317 174.608 176.117 -0.320 0.000 1.155 238 I CA -1.317 59.814 61.300 -0.281 0.000 0.977 238 I CB 2.169 39.955 38.000 -0.357 0.000 1.248 238 I HN 0.394 nan 8.210 nan 0.000 0.453 239 V N 3.866 123.644 119.914 -0.226 0.000 2.656 239 V HA 0.530 4.787 4.120 0.228 0.000 0.307 239 V C -0.457 175.564 176.094 -0.122 0.000 1.051 239 V CA -0.536 61.672 62.300 -0.153 0.000 0.893 239 V CB 2.131 33.904 31.823 -0.083 0.000 0.999 239 V HN 0.621 nan 8.190 nan 0.000 0.426 240 V N 6.313 126.193 119.914 -0.057 0.000 2.583 240 V HA 0.459 4.716 4.120 0.228 0.000 0.287 240 V C 0.797 176.894 176.094 0.005 0.000 1.051 240 V CA 0.465 62.767 62.300 0.004 0.000 1.010 240 V CB 1.253 33.130 31.823 0.091 0.000 0.988 240 V HN 1.100 nan 8.190 nan 0.000 0.478 241 T N -0.065 114.494 114.554 0.007 0.000 2.870 241 T HA 0.332 4.820 4.350 0.228 0.000 0.277 241 T C 0.660 175.372 174.700 0.019 0.000 1.000 241 T CA -0.682 61.421 62.100 0.005 0.000 0.982 241 T CB 1.340 70.205 68.868 -0.006 0.000 1.249 241 T HN 0.481 nan 8.240 nan 0.000 0.589 242 D N 1.134 121.542 120.400 0.013 0.000 2.178 242 D HA -0.072 4.705 4.640 0.228 0.000 0.201 242 D C 1.142 177.459 176.300 0.027 0.000 0.980 242 D CA 1.458 55.468 54.000 0.017 0.000 0.842 242 D CB -0.159 40.648 40.800 0.010 0.000 0.948 242 D HN 0.761 nan 8.370 nan 0.000 0.472 243 N N -0.947 117.776 118.700 0.037 0.000 2.299 243 N HA 0.271 5.149 4.740 0.228 0.000 0.246 243 N C 0.575 176.168 175.510 0.138 0.000 1.254 243 N CA 0.104 53.195 53.050 0.068 0.000 0.879 243 N CB 1.133 39.650 38.487 0.050 0.000 1.214 243 N HN 0.120 nan 8.380 nan 0.000 0.510 244 G N -0.558 108.315 108.800 0.122 0.000 2.520 244 G HA2 0.277 4.375 3.960 0.228 0.000 0.067 244 G HA3 0.277 4.375 3.960 0.228 0.000 0.067 244 G C -1.523 173.425 174.900 0.080 0.000 0.977 244 G CA -0.100 45.119 45.100 0.199 0.000 1.152 244 G HN 0.922 nan 8.290 nan 0.000 0.479 245 C N -1.083 118.236 119.300 0.033 0.000 3.318 245 C HA 0.898 5.495 4.460 0.228 0.000 0.322 245 C C -1.056 173.893 174.990 -0.069 0.000 1.398 245 C CA -0.552 58.448 59.018 -0.030 0.000 1.339 245 C CB 1.349 29.058 27.740 -0.051 0.000 1.668 245 C HN 1.109 nan 8.230 nan 0.000 0.462 246 E N 0.814 120.956 120.200 -0.097 0.000 2.246 246 E HA 0.617 5.104 4.350 0.228 0.000 0.266 246 E C -1.212 175.303 176.600 -0.141 0.000 0.880 246 E CA -0.570 55.765 56.400 -0.109 0.000 0.762 246 E CB 1.414 31.062 29.700 -0.088 0.000 1.180 246 E HN 0.703 nan 8.360 nan 0.000 0.416 247 I N 6.147 126.615 120.570 -0.169 0.000 2.396 247 I HA 0.059 4.367 4.170 0.228 0.000 0.289 247 I C 1.023 177.042 176.117 -0.163 0.000 1.056 247 I CA -0.059 61.112 61.300 -0.215 0.000 1.365 247 I CB 0.837 38.632 38.000 -0.341 0.000 1.407 247 I HN 0.629 nan 8.210 nan 0.000 0.509 248 L N 4.638 125.790 121.223 -0.119 0.000 2.529 248 L HA 0.045 4.523 4.340 0.228 0.000 0.223 248 L C 1.359 178.215 176.870 -0.022 0.000 1.113 248 L CA 0.453 55.254 54.840 -0.065 0.000 0.861 248 L CB -0.342 41.690 42.059 -0.044 0.000 1.012 248 L HN 0.736 nan 8.230 nan 0.000 0.461 249 T N -2.728 111.824 114.554 -0.004 0.000 3.266 249 T HA 0.278 4.765 4.350 0.228 0.000 0.278 249 T C 0.034 174.810 174.700 0.125 0.000 1.010 249 T CA -0.363 61.802 62.100 0.108 0.000 0.909 249 T CB -0.029 68.984 68.868 0.242 0.000 1.122 249 T HN -0.084 nan 8.240 nan 0.000 0.536 250 L N 2.545 123.739 121.223 -0.050 0.000 2.485 250 L HA 0.397 4.874 4.340 0.228 0.000 0.275 250 L C 0.330 177.241 176.870 0.068 0.000 1.207 250 L CA 0.380 55.190 54.840 -0.050 0.000 0.855 250 L CB 0.353 42.334 42.059 -0.130 0.000 1.114 250 L HN 0.263 nan 8.230 nan 0.000 0.485 251 R N 2.287 122.857 120.500 0.116 0.000 2.902 251 R HA 0.278 4.755 4.340 0.228 0.000 0.258 251 R C 0.503 176.842 176.300 0.065 0.000 1.071 251 R CA -0.973 55.185 56.100 0.096 0.000 1.024 251 R CB 1.072 31.441 30.300 0.116 0.000 1.184 251 R HN 0.442 nan 8.270 nan 0.000 0.492 252 K N 1.350 121.781 120.400 0.052 0.000 2.103 252 K HA -0.164 4.293 4.320 0.228 0.000 0.207 252 K C 1.175 177.800 176.600 0.042 0.000 1.048 252 K CA 2.193 58.502 56.287 0.038 0.000 0.930 252 K CB -0.095 32.425 32.500 0.034 0.000 0.716 252 K HN 0.681 nan 8.250 nan 0.000 0.444 253 D N -0.631 119.801 120.400 0.054 0.000 2.347 253 D HA -0.104 4.673 4.640 0.228 0.000 0.213 253 D C -0.393 175.956 176.300 0.082 0.000 0.985 253 D CA 0.154 54.186 54.000 0.054 0.000 0.879 253 D CB -0.266 40.557 40.800 0.039 0.000 0.919 253 D HN 0.132 nan 8.370 nan 0.000 0.526 254 D N 1.296 121.764 120.400 0.114 0.000 2.423 254 D HA 0.014 4.791 4.640 0.228 0.000 0.238 254 D C 0.795 177.169 176.300 0.124 0.000 1.142 254 D CA 0.752 54.864 54.000 0.187 0.000 0.884 254 D CB 1.438 42.346 40.800 0.179 0.000 1.199 254 D HN 0.196 nan 8.370 nan 0.000 0.438 255 T N -0.547 114.123 114.554 0.193 0.000 3.331 255 T HA 0.404 4.891 4.350 0.228 0.000 0.282 255 T C 0.400 175.076 174.700 -0.040 0.000 1.010 255 T CA -0.507 61.651 62.100 0.097 0.000 0.928 255 T CB -0.195 68.760 68.868 0.145 0.000 1.154 255 T HN 0.307 nan 8.240 nan 0.000 0.516 256 I N 1.367 121.793 120.570 -0.241 0.000 2.647 256 I HA 0.555 4.862 4.170 0.228 0.000 0.295 256 I C -2.730 173.220 176.117 -0.278 0.000 1.078 256 I CA -2.972 58.072 61.300 -0.426 0.000 1.048 256 I CB 2.525 39.929 38.000 -0.994 0.000 1.239 256 I HN -0.054 nan 8.210 nan 0.000 0.421 257 P HA 0.170 nan 4.420 nan 0.000 0.269 257 P C -0.001 177.189 177.300 -0.185 0.000 1.209 257 P CA -0.104 62.896 63.100 -0.167 0.000 0.776 257 P CB 1.003 32.616 31.700 -0.144 0.000 0.876 258 A N 3.554 126.284 122.820 -0.149 0.000 1.898 258 A HA -0.037 4.421 4.320 0.228 0.000 0.216 258 A C 0.962 178.463 177.584 -0.140 0.000 1.181 258 A CA 1.151 53.096 52.037 -0.153 0.000 0.620 258 A CB -0.683 18.248 19.000 -0.115 0.000 0.819 258 A HN 0.548 nan 8.150 nan 0.000 0.442 259 I N 0.897 121.397 120.570 -0.117 0.000 2.328 259 I HA 0.326 4.633 4.170 0.228 0.000 0.287 259 I C -1.086 174.962 176.117 -0.115 0.000 1.012 259 I CA -0.208 61.030 61.300 -0.103 0.000 1.195 259 I CB 1.377 39.328 38.000 -0.081 0.000 1.350 259 I HN 0.109 nan 8.210 nan 0.000 0.464 260 I N 5.526 126.026 120.570 -0.117 0.000 2.339 260 I HA 0.307 4.614 4.170 0.228 0.000 0.290 260 I C -0.017 176.010 176.117 -0.151 0.000 0.994 260 I CA -0.051 61.158 61.300 -0.151 0.000 1.191 260 I CB 1.492 39.407 38.000 -0.141 0.000 1.343 260 I HN 0.491 nan 8.210 nan 0.000 0.458 261 S N 4.353 119.926 115.700 -0.213 0.000 2.537 261 S HA 0.462 5.069 4.470 0.228 0.000 0.301 261 S C 0.203 174.603 174.600 -0.334 0.000 1.092 261 S CA -0.583 57.515 58.200 -0.170 0.000 1.048 261 S CB 1.339 64.481 63.200 -0.096 0.000 1.053 261 S HN 0.551 nan 8.310 nan 0.000 0.501 262 H N 0.251 119.308 119.070 -0.022 0.000 2.784 262 H HA 0.260 4.953 4.556 0.228 0.000 0.273 262 H C -0.664 174.656 175.328 -0.013 0.000 1.112 262 H CA -0.202 55.836 56.048 -0.017 0.000 1.162 262 H CB 0.524 30.279 29.762 -0.012 0.000 1.586 262 H HN 0.480 nan 8.280 nan 0.000 0.548 263 D N 1.091 121.522 120.400 0.051 0.000 2.348 263 D HA 0.122 4.900 4.640 0.228 0.000 0.249 263 D C 0.864 177.169 176.300 0.008 0.000 1.110 263 D CA -0.149 53.870 54.000 0.031 0.000 0.967 263 D CB 1.723 42.533 40.800 0.018 0.000 1.139 263 D HN 0.067 nan 8.370 nan 0.000 0.466 264 E N 0.000 120.205 120.200 0.008 0.000 2.725 264 E HA 0.000 4.487 4.350 0.228 0.000 0.291 264 E CA 0.000 56.400 56.400 0.000 0.000 0.976 264 E CB 0.000 29.702 29.700 0.004 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440