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 3mat_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 GIGQGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDEL 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 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 I N 1.886 122.471 120.570 0.025 0.000 2.529 3 I HA 0.369 4.387 4.170 -0.252 0.000 0.284 3 I C 1.005 177.152 176.117 0.049 0.000 1.082 3 I CA 0.149 61.471 61.300 0.037 0.000 1.406 3 I CB 1.539 39.552 38.000 0.022 0.000 1.405 3 I HN 0.619 nan 8.210 nan 0.000 0.548 4 S N 7.540 123.281 115.700 0.068 0.000 2.475 4 S HA 0.466 4.785 4.470 -0.252 0.000 0.281 4 S C -0.379 174.272 174.600 0.085 0.000 1.198 4 S CA -0.844 57.400 58.200 0.074 0.000 1.063 4 S CB 0.556 63.806 63.200 0.083 0.000 0.972 4 S HN 0.348 nan 8.310 nan 0.000 0.486 5 I N 3.615 124.229 120.570 0.073 0.000 2.342 5 I HA 0.395 4.414 4.170 -0.252 0.000 0.291 5 I C 0.393 176.559 176.117 0.082 0.000 1.010 5 I CA -0.578 60.766 61.300 0.073 0.000 1.308 5 I CB 0.709 38.742 38.000 0.054 0.000 1.400 5 I HN 0.630 nan 8.210 nan 0.000 0.488 6 K N 3.870 124.323 120.400 0.089 0.000 2.126 6 K HA 0.386 4.554 4.320 -0.252 0.000 0.257 6 K C 0.519 177.155 176.600 0.059 0.000 1.007 6 K CA -0.378 55.968 56.287 0.097 0.000 0.928 6 K CB 0.654 33.217 32.500 0.105 0.000 1.013 6 K HN 0.758 nan 8.250 nan 0.000 0.473 7 T N -1.467 113.120 114.554 0.055 0.000 2.881 7 T HA 0.304 4.502 4.350 -0.252 0.000 0.278 7 T C -1.804 172.894 174.700 -0.003 0.000 0.982 7 T CA -1.927 60.190 62.100 0.028 0.000 0.989 7 T CB 1.034 69.921 68.868 0.032 0.000 1.058 7 T HN 0.210 nan 8.240 nan 0.000 0.529 8 P HA -0.122 nan 4.420 nan 0.000 0.216 8 P C 1.139 178.403 177.300 -0.059 0.000 1.153 8 P CA 1.282 64.363 63.100 -0.032 0.000 0.858 8 P CB -0.022 31.664 31.700 -0.022 0.000 0.789 9 E N -0.375 119.794 120.200 -0.052 0.000 2.077 9 E HA -0.177 4.022 4.350 -0.252 0.000 0.193 9 E C 1.771 178.273 176.600 -0.164 0.000 0.989 9 E CA 1.266 57.619 56.400 -0.077 0.000 0.800 9 E CB -1.135 28.544 29.700 -0.035 0.000 0.746 9 E HN 0.282 nan 8.360 nan 0.000 0.452 10 D N 0.453 120.764 120.400 -0.148 0.000 2.123 10 D HA -0.136 4.352 4.640 -0.252 0.000 0.196 10 D C 1.991 178.024 176.300 -0.446 0.000 0.992 10 D CA 0.897 54.704 54.000 -0.322 0.000 0.833 10 D CB -0.247 40.566 40.800 0.021 0.000 0.954 10 D HN 0.201 nan 8.370 nan 0.000 0.455 11 I N 1.121 121.568 120.570 -0.204 0.000 2.179 11 I HA -0.216 3.803 4.170 -0.252 0.000 0.242 11 I C 2.370 178.372 176.117 -0.193 0.000 1.088 11 I CA 1.006 62.209 61.300 -0.162 0.000 1.357 11 I CB -0.128 37.820 38.000 -0.087 0.000 1.051 11 I HN -0.111 nan 8.210 nan 0.000 0.409 12 E N 1.065 121.156 120.200 -0.181 0.000 2.118 12 E HA -0.231 3.967 4.350 -0.252 0.000 0.195 12 E C 2.153 178.625 176.600 -0.215 0.000 0.992 12 E CA 1.308 57.613 56.400 -0.158 0.000 0.804 12 E CB -0.118 29.512 29.700 -0.117 0.000 0.741 12 E HN 0.488 nan 8.360 nan 0.000 0.458 13 K N -0.229 119.946 120.400 -0.375 0.000 2.097 13 K HA 0.002 4.171 4.320 -0.252 0.000 0.205 13 K C 2.176 178.558 176.600 -0.364 0.000 1.050 13 K CA 0.952 56.964 56.287 -0.459 0.000 0.938 13 K CB -0.030 31.979 32.500 -0.818 0.000 0.718 13 K HN 0.061 nan 8.250 nan 0.000 0.442 14 M N 0.454 119.812 119.600 -0.403 0.000 2.229 14 M HA -0.111 4.217 4.480 -0.252 0.000 0.264 14 M C 1.911 178.159 176.300 -0.085 0.000 1.063 14 M CA 1.506 56.717 55.300 -0.148 0.000 1.114 14 M CB -0.633 31.913 32.600 -0.090 0.000 1.387 14 M HN 0.118 nan 8.290 nan 0.000 0.420 15 R N -0.333 120.102 120.500 -0.109 0.000 2.096 15 R HA -0.095 4.094 4.340 -0.252 0.000 0.235 15 R C 2.231 178.502 176.300 -0.049 0.000 1.127 15 R CA 1.111 57.168 56.100 -0.071 0.000 0.968 15 R CB -0.390 29.865 30.300 -0.074 0.000 0.861 15 R HN 0.224 nan 8.270 nan 0.000 0.440 16 V N 0.607 120.486 119.914 -0.058 0.000 2.323 16 V HA -0.170 3.799 4.120 -0.252 0.000 0.244 16 V C 2.407 178.496 176.094 -0.008 0.000 1.041 16 V CA 1.850 64.132 62.300 -0.030 0.000 1.025 16 V CB -0.586 31.216 31.823 -0.036 0.000 0.656 16 V HN 0.370 nan 8.190 nan 0.000 0.451 17 A N 0.616 123.433 122.820 -0.005 0.000 1.933 17 A HA -0.086 4.083 4.320 -0.252 0.000 0.218 17 A C 2.393 179.989 177.584 0.020 0.000 1.175 17 A CA 1.942 53.989 52.037 0.016 0.000 0.628 17 A CB -1.179 17.849 19.000 0.047 0.000 0.814 17 A HN 0.524 nan 8.150 nan 0.000 0.444 18 G N -0.557 108.252 108.800 0.015 0.000 2.418 18 G HA2 -0.245 3.563 3.960 -0.252 0.000 0.217 18 G HA3 -0.245 3.563 3.960 -0.252 0.000 0.217 18 G C 1.701 176.621 174.900 0.033 0.000 1.158 18 G CA 1.200 46.314 45.100 0.025 0.000 0.771 18 G HN 0.486 nan 8.290 nan 0.000 0.545 19 R N 0.507 121.019 120.500 0.020 0.000 2.096 19 R HA 0.107 4.295 4.340 -0.252 0.000 0.235 19 R C 2.548 178.879 176.300 0.052 0.000 1.127 19 R CA 1.017 57.135 56.100 0.030 0.000 0.968 19 R CB -0.789 29.520 30.300 0.016 0.000 0.861 19 R HN 0.425 nan 8.270 nan 0.000 0.440 20 L N -0.489 120.764 121.223 0.049 0.000 2.056 20 L HA -0.064 4.124 4.340 -0.252 0.000 0.207 20 L C 2.469 179.390 176.870 0.085 0.000 1.078 20 L CA 1.368 56.251 54.840 0.071 0.000 0.749 20 L CB -0.775 41.313 42.059 0.048 0.000 0.901 20 L HN 0.279 nan 8.230 nan 0.000 0.433 21 A N 0.296 123.154 122.820 0.063 0.000 1.908 21 A HA -0.207 3.961 4.320 -0.252 0.000 0.218 21 A C 2.531 180.165 177.584 0.082 0.000 1.181 21 A CA 1.904 53.981 52.037 0.066 0.000 0.627 21 A CB -0.720 18.310 19.000 0.051 0.000 0.818 21 A HN 0.414 nan 8.150 nan 0.000 0.445 22 A N -0.762 122.110 122.820 0.087 0.000 1.972 22 A HA -0.159 4.010 4.320 -0.252 0.000 0.219 22 A C 1.977 179.610 177.584 0.081 0.000 1.169 22 A CA 1.619 53.714 52.037 0.096 0.000 0.635 22 A CB -0.478 18.580 19.000 0.097 0.000 0.810 22 A HN 0.637 nan 8.150 nan 0.000 0.446 23 E N -0.299 119.950 120.200 0.081 0.000 2.077 23 E HA -0.137 4.062 4.350 -0.252 0.000 0.193 23 E C 1.988 178.594 176.600 0.011 0.000 0.989 23 E CA 1.374 57.817 56.400 0.070 0.000 0.800 23 E CB -0.174 29.608 29.700 0.137 0.000 0.746 23 E HN 0.396 nan 8.360 nan 0.000 0.452 24 V N 1.505 121.447 119.914 0.047 0.000 2.332 24 V HA -0.286 3.683 4.120 -0.252 0.000 0.248 24 V C 2.348 178.440 176.094 -0.004 0.000 1.055 24 V CA 1.480 63.771 62.300 -0.016 0.000 1.038 24 V CB -0.430 31.436 31.823 0.072 0.000 0.651 24 V HN 0.310 nan 8.190 nan 0.000 0.450 25 L N -0.584 120.680 121.223 0.069 0.000 2.056 25 L HA -0.147 4.042 4.340 -0.252 0.000 0.207 25 L C 2.591 179.552 176.870 0.152 0.000 1.078 25 L CA 1.554 56.484 54.840 0.150 0.000 0.749 25 L CB -0.592 41.551 42.059 0.140 0.000 0.901 25 L HN 0.386 nan 8.230 nan 0.000 0.433 26 E N -0.301 119.945 120.200 0.077 0.000 2.072 26 E HA -0.253 3.946 4.350 -0.252 0.000 0.191 26 E C 2.203 178.815 176.600 0.020 0.000 0.985 26 E CA 1.068 57.504 56.400 0.060 0.000 0.801 26 E CB -0.134 29.587 29.700 0.035 0.000 0.750 26 E HN 0.336 nan 8.360 nan 0.000 0.452 27 M N 0.979 120.537 119.600 -0.069 0.000 2.108 27 M HA -0.157 4.171 4.480 -0.252 0.000 0.261 27 M C 2.190 178.475 176.300 -0.025 0.000 1.066 27 M CA 1.409 56.617 55.300 -0.155 0.000 1.107 27 M CB -0.289 31.987 32.600 -0.541 0.000 1.356 27 M HN 0.136 nan 8.290 nan 0.000 0.406 28 I N 0.852 121.427 120.570 0.009 0.000 2.928 28 I HA -0.158 3.861 4.170 -0.252 0.000 0.266 28 I C 2.089 178.227 176.117 0.035 0.000 1.234 28 I CA 0.896 62.244 61.300 0.080 0.000 1.483 28 I CB -0.450 37.527 38.000 -0.038 0.000 1.097 28 I HN 0.421 nan 8.210 nan 0.000 0.455 29 E N 1.111 121.354 120.200 0.072 0.000 2.095 29 E HA -0.272 3.926 4.350 -0.252 0.000 0.212 29 E C -0.592 175.994 176.600 -0.024 0.000 1.044 29 E CA 2.335 58.800 56.400 0.108 0.000 0.857 29 E CB -0.961 28.875 29.700 0.228 0.000 0.764 29 E HN 0.370 nan 8.360 nan 0.000 0.462 30 P HA -0.181 nan 4.420 nan 0.000 0.216 30 P C 0.657 177.812 177.300 -0.241 0.000 1.150 30 P CA 1.559 64.523 63.100 -0.227 0.000 0.843 30 P CB -0.283 31.165 31.700 -0.419 0.000 0.787 31 Y N -1.080 119.164 120.300 -0.093 0.000 2.546 31 Y HA 0.048 4.442 4.550 -0.259 0.000 0.287 31 Y C 1.211 177.033 175.900 -0.130 0.000 1.158 31 Y CA -0.083 57.958 58.100 -0.099 0.000 1.307 31 Y CB -0.678 37.718 38.460 -0.106 0.000 1.036 31 Y HN -0.301 nan 8.280 nan 0.000 0.532 32 V N 4.674 124.562 119.914 -0.043 0.000 2.341 32 V HA 0.111 4.079 4.120 -0.252 0.000 0.248 32 V C 0.188 176.244 176.094 -0.065 0.000 1.107 32 V CA -0.072 62.142 62.300 -0.144 0.000 1.069 32 V CB -0.970 30.599 31.823 -0.424 0.000 1.177 32 V HN 0.207 nan 8.190 nan 0.000 0.492 33 K N 5.053 125.433 120.400 -0.035 0.000 2.533 33 K HA 0.614 4.783 4.320 -0.252 0.000 0.284 33 K C -3.460 173.134 176.600 -0.011 0.000 1.025 33 K CA -2.148 54.130 56.287 -0.015 0.000 0.900 33 K CB 1.572 34.067 32.500 -0.008 0.000 1.519 33 K HN 0.070 nan 8.250 nan 0.000 0.432 34 P HA 0.051 nan 4.420 nan 0.000 0.266 34 P C 0.711 178.009 177.300 -0.003 0.000 1.195 34 P CA 1.741 64.839 63.100 -0.003 0.000 0.768 34 P CB 0.247 31.947 31.700 0.001 0.000 0.838 35 G N 0.752 109.549 108.800 -0.004 0.000 2.299 35 G HA2 -0.246 3.562 3.960 -0.252 0.000 0.237 35 G HA3 -0.246 3.562 3.960 -0.252 0.000 0.237 35 G C 0.157 175.053 174.900 -0.006 0.000 1.027 35 G CA 0.088 45.186 45.100 -0.004 0.000 0.619 35 G HN 0.565 nan 8.290 nan 0.000 0.513 36 V N 2.523 122.432 119.914 -0.008 0.000 2.843 36 V HA 0.492 4.461 4.120 -0.252 0.000 0.305 36 V C 1.247 177.327 176.094 -0.023 0.000 1.065 36 V CA 0.414 62.705 62.300 -0.014 0.000 1.116 36 V CB 1.479 33.294 31.823 -0.012 0.000 0.968 36 V HN 1.121 nan 8.190 nan 0.000 0.487 37 S N 1.804 117.487 115.700 -0.028 0.000 2.646 37 S HA 0.221 4.539 4.470 -0.252 0.000 0.276 37 S C 1.195 175.771 174.600 -0.040 0.000 1.222 37 S CA 0.066 58.248 58.200 -0.029 0.000 1.014 37 S CB 1.445 64.629 63.200 -0.027 0.000 0.991 37 S HN 0.952 nan 8.310 nan 0.000 0.533 38 T N -0.849 113.684 114.554 -0.034 0.000 2.951 38 T HA 0.069 4.268 4.350 -0.252 0.000 0.268 38 T C 1.938 176.613 174.700 -0.041 0.000 1.073 38 T CA 0.968 63.046 62.100 -0.038 0.000 1.134 38 T CB -1.177 67.678 68.868 -0.021 0.000 0.884 38 T HN 0.826 nan 8.240 nan 0.000 0.479 39 G N 1.421 110.198 108.800 -0.038 0.000 2.408 39 G HA2 -0.189 3.620 3.960 -0.252 0.000 0.217 39 G HA3 -0.189 3.620 3.960 -0.252 0.000 0.217 39 G C 1.475 176.342 174.900 -0.055 0.000 1.150 39 G CA 0.963 46.037 45.100 -0.042 0.000 0.776 39 G HN 0.618 nan 8.290 nan 0.000 0.542 40 E N 0.397 120.560 120.200 -0.062 0.000 2.106 40 E HA -0.013 4.186 4.350 -0.252 0.000 0.192 40 E C 2.425 178.953 176.600 -0.120 0.000 0.984 40 E CA 0.578 56.928 56.400 -0.084 0.000 0.806 40 E CB -0.383 29.272 29.700 -0.075 0.000 0.750 40 E HN 0.432 nan 8.360 nan 0.000 0.458 41 L N 0.449 121.604 121.223 -0.112 0.000 2.046 41 L HA -0.151 4.038 4.340 -0.252 0.000 0.208 41 L C 2.302 179.106 176.870 -0.109 0.000 1.077 41 L CA 1.720 56.477 54.840 -0.137 0.000 0.747 41 L CB -0.549 41.438 42.059 -0.120 0.000 0.896 41 L HN 0.269 nan 8.230 nan 0.000 0.432 42 D N -0.017 120.341 120.400 -0.070 0.000 2.144 42 D HA -0.216 4.273 4.640 -0.252 0.000 0.199 42 D C 2.347 178.619 176.300 -0.046 0.000 0.984 42 D CA 1.221 55.197 54.000 -0.040 0.000 0.834 42 D CB 0.110 40.897 40.800 -0.023 0.000 0.955 42 D HN 0.036 nan 8.370 nan 0.000 0.465 43 R N -0.433 120.028 120.500 -0.066 0.000 2.075 43 R HA -0.022 4.167 4.340 -0.252 0.000 0.232 43 R C 2.441 178.692 176.300 -0.082 0.000 1.126 43 R CA 1.024 57.085 56.100 -0.066 0.000 0.963 43 R CB -0.210 30.047 30.300 -0.071 0.000 0.858 43 R HN 0.316 nan 8.270 nan 0.000 0.435 44 I N -0.164 120.323 120.570 -0.139 0.000 2.142 44 I HA -0.374 3.645 4.170 -0.252 0.000 0.240 44 I C 2.454 178.525 176.117 -0.077 0.000 1.078 44 I CA 1.103 62.293 61.300 -0.184 0.000 1.343 44 I CB -0.269 37.481 38.000 -0.417 0.000 1.046 44 I HN 0.282 nan 8.210 nan 0.000 0.405 45 C N 0.448 119.709 119.300 -0.064 0.000 2.413 45 C HA -0.196 4.112 4.460 -0.252 0.000 0.276 45 C C 2.753 177.776 174.990 0.056 0.000 1.236 45 C CA 1.327 60.352 59.018 0.012 0.000 1.735 45 C CB -1.551 26.191 27.740 0.003 0.000 2.031 45 C HN 0.598 nan 8.230 nan 0.000 0.474 46 N N 1.108 119.818 118.700 0.017 0.000 2.069 46 N HA -0.183 4.406 4.740 -0.252 0.000 0.191 46 N C 1.062 176.577 175.510 0.009 0.000 1.031 46 N CA 2.107 55.165 53.050 0.015 0.000 0.852 46 N CB -0.374 38.111 38.487 -0.003 0.000 1.018 46 N HN 0.467 nan 8.380 nan 0.000 0.423 47 D N -0.303 120.099 120.400 0.003 0.000 2.149 47 D HA -0.165 4.324 4.640 -0.252 0.000 0.198 47 D C 1.655 177.939 176.300 -0.026 0.000 0.990 47 D CA 0.787 54.778 54.000 -0.015 0.000 0.839 47 D CB -0.678 40.112 40.800 -0.017 0.000 0.948 47 D HN 0.433 nan 8.370 nan 0.000 0.460 48 Y N 1.154 121.412 120.300 -0.071 0.000 2.114 48 Y HA -0.144 4.260 4.550 -0.244 0.000 0.284 48 Y C 2.215 178.067 175.900 -0.080 0.000 1.143 48 Y CA 1.271 59.332 58.100 -0.065 0.000 1.135 48 Y CB -0.322 38.116 38.460 -0.037 0.000 0.980 48 Y HN -0.108 nan 8.280 nan 0.000 0.499 49 I N -1.270 119.299 120.570 -0.002 0.000 2.179 49 I HA -0.318 3.700 4.170 -0.252 0.000 0.242 49 I C 2.198 178.224 176.117 -0.151 0.000 1.088 49 I CA 1.364 62.633 61.300 -0.052 0.000 1.357 49 I CB -0.554 37.461 38.000 0.025 0.000 1.051 49 I HN 0.085 nan 8.210 nan 0.000 0.409 50 V N 1.204 121.044 119.914 -0.123 0.000 2.255 50 V HA -0.214 3.755 4.120 -0.252 0.000 0.243 50 V C 2.050 177.994 176.094 -0.250 0.000 1.038 50 V CA 1.966 64.188 62.300 -0.129 0.000 1.008 50 V CB -0.725 31.058 31.823 -0.066 0.000 0.645 50 V HN 0.442 nan 8.190 nan 0.000 0.449 51 N N -0.337 118.197 118.700 -0.277 0.000 2.300 51 N HA -0.070 4.519 4.740 -0.252 0.000 0.179 51 N C 1.707 176.861 175.510 -0.592 0.000 1.016 51 N CA 0.981 53.824 53.050 -0.345 0.000 0.876 51 N CB -0.019 38.362 38.487 -0.176 0.000 0.979 51 N HN 0.542 nan 8.380 nan 0.000 0.432 52 E N 0.972 120.796 120.200 -0.625 0.000 2.152 52 E HA 0.066 4.265 4.350 -0.252 0.000 0.195 52 E C 1.702 177.902 176.600 -0.667 0.000 0.934 52 E CA 0.388 56.384 56.400 -0.673 0.000 0.869 52 E CB -0.196 28.985 29.700 -0.866 0.000 0.842 52 E HN 0.394 nan 8.360 nan 0.000 0.472 53 Q N 0.267 119.694 119.800 -0.622 0.000 2.378 53 Q HA -0.020 4.169 4.340 -0.252 0.000 0.205 53 Q C -0.396 175.507 176.000 -0.162 0.000 0.954 53 Q CA 0.310 55.925 55.803 -0.314 0.000 0.901 53 Q CB 0.030 28.653 28.738 -0.191 0.000 0.981 53 Q HN 0.345 nan 8.270 nan 0.000 0.483 54 H N -1.319 117.679 119.070 -0.121 0.000 2.756 54 H HA -0.148 4.257 4.556 -0.251 0.000 0.315 54 H C -0.317 174.975 175.328 -0.060 0.000 1.210 54 H CA 0.708 56.710 56.048 -0.077 0.000 1.150 54 H CB -1.731 27.994 29.762 -0.062 0.000 1.463 54 H HN 0.417 nan 8.280 nan 0.000 0.427 55 A N -0.094 122.718 122.820 -0.013 0.000 2.470 55 A HA 0.875 5.044 4.320 -0.252 0.000 0.271 55 A C -0.000 177.568 177.584 -0.027 0.000 1.269 55 A CA -0.050 51.979 52.037 -0.014 0.000 0.828 55 A CB 2.331 21.317 19.000 -0.023 0.000 1.374 55 A HN 0.548 nan 8.150 nan 0.000 0.454 56 V N -0.518 119.373 119.914 -0.040 0.000 2.876 56 V HA 0.758 4.727 4.120 -0.252 0.000 0.312 56 V C -0.165 175.900 176.094 -0.048 0.000 1.085 56 V CA 0.100 62.378 62.300 -0.037 0.000 0.945 56 V CB 1.792 33.592 31.823 -0.037 0.000 1.017 56 V HN 1.495 nan 8.190 nan 0.000 0.428 57 S N 4.513 120.200 115.700 -0.021 0.000 2.474 57 S HA 0.574 4.893 4.470 -0.252 0.000 0.276 57 S C 1.240 175.833 174.600 -0.013 0.000 1.227 57 S CA 0.131 58.323 58.200 -0.013 0.000 1.050 57 S CB 0.986 64.201 63.200 0.025 0.000 0.939 57 S HN 1.810 nan 8.310 nan 0.000 0.490 58 A N 4.134 126.907 122.820 -0.079 0.000 2.066 58 A HA 0.035 4.204 4.320 -0.252 0.000 0.218 58 A C 2.075 179.730 177.584 0.119 0.000 1.157 58 A CA 0.957 52.951 52.037 -0.072 0.000 0.670 58 A CB -0.992 17.786 19.000 -0.369 0.000 0.804 58 A HN 0.959 nan 8.150 nan 0.000 0.453 59 C N -1.177 118.213 119.300 0.149 0.000 2.450 59 C HA 0.127 4.435 4.460 -0.252 0.000 0.279 59 C C 1.154 176.339 174.990 0.324 0.000 1.335 59 C CA -0.403 58.769 59.018 0.255 0.000 1.749 59 C CB -1.531 26.277 27.740 0.112 0.000 1.963 59 C HN 0.560 nan 8.230 nan 0.000 0.501 60 L N 2.093 123.454 121.223 0.230 0.000 2.678 60 L HA 0.411 4.600 4.340 -0.252 0.000 0.276 60 L C 1.189 178.169 176.870 0.183 0.000 1.142 60 L CA 1.412 56.360 54.840 0.181 0.000 0.961 60 L CB -0.732 41.386 42.059 0.099 0.000 1.291 60 L HN 0.545 nan 8.230 nan 0.000 0.476 61 G N 3.257 112.168 108.800 0.185 0.000 2.175 61 G HA2 -0.351 3.457 3.960 -0.252 0.000 0.244 61 G HA3 -0.351 3.457 3.960 -0.252 0.000 0.244 61 G C 0.127 175.190 174.900 0.271 0.000 0.982 61 G CA 0.128 45.333 45.100 0.175 0.000 0.641 61 G HN 0.644 nan 8.290 nan 0.000 0.527 62 Y N 3.303 123.730 120.300 0.211 0.000 2.784 62 Y HA 0.301 4.700 4.550 -0.252 0.000 0.355 62 Y C 1.519 177.644 175.900 0.375 0.000 1.198 62 Y CA 0.628 58.882 58.100 0.257 0.000 1.588 62 Y CB -0.937 37.707 38.460 0.307 0.000 1.220 62 Y HN 0.498 nan 8.280 nan 0.000 0.517 63 H N 3.209 122.233 119.070 -0.077 0.000 2.820 63 H HA -0.213 4.192 4.556 -0.252 0.000 0.295 63 H C 1.427 176.910 175.328 0.260 0.000 1.187 63 H CA 1.005 57.046 56.048 -0.012 0.000 1.144 63 H CB -1.334 28.355 29.762 -0.120 0.000 1.354 63 H HN 1.080 nan 8.280 nan 0.000 0.395 64 G N -0.592 108.382 108.800 0.289 0.000 2.179 64 G HA2 -0.375 3.434 3.960 -0.252 0.000 0.260 64 G HA3 -0.375 3.434 3.960 -0.252 0.000 0.260 64 G C 0.045 175.097 174.900 0.254 0.000 0.977 64 G CA 0.302 45.574 45.100 0.287 0.000 0.641 64 G HN 0.616 nan 8.290 nan 0.000 0.533 65 Y N 2.482 122.792 120.300 0.016 0.000 2.721 65 Y HA 0.330 4.729 4.550 -0.252 0.000 0.329 65 Y C -0.451 175.285 175.900 -0.274 0.000 1.211 65 Y CA -0.527 57.231 58.100 -0.569 0.000 1.512 65 Y CB 1.059 39.118 38.460 -0.668 0.000 1.249 65 Y HN 0.073 nan 8.280 nan 0.000 0.549 66 P HA -0.034 nan 4.420 nan 0.000 0.231 66 P C -0.430 176.613 177.300 -0.428 0.000 1.168 66 P CA 1.179 63.967 63.100 -0.520 0.000 0.779 66 P CB 0.544 31.955 31.700 -0.482 0.000 0.844 67 K N -1.370 118.682 120.400 -0.581 0.000 2.279 67 K HA 0.406 4.575 4.320 -0.252 0.000 0.238 67 K C 1.133 177.812 176.600 0.131 0.000 1.084 67 K CA -0.740 55.454 56.287 -0.154 0.000 0.885 67 K CB 0.537 32.954 32.500 -0.138 0.000 1.319 67 K HN -0.341 nan 8.250 nan 0.000 0.494 68 S N -0.187 115.578 115.700 0.108 0.000 2.425 68 S HA 0.024 4.343 4.470 -0.252 0.000 0.225 68 S C 0.777 175.451 174.600 0.124 0.000 1.024 68 S CA 0.198 58.464 58.200 0.110 0.000 0.951 68 S CB 0.162 63.393 63.200 0.052 0.000 0.796 68 S HN 0.445 nan 8.310 nan 0.000 0.498 69 V N -2.039 117.958 119.914 0.137 0.000 3.130 69 V HA 0.651 4.619 4.120 -0.252 0.000 0.310 69 V C -0.993 175.175 176.094 0.124 0.000 1.158 69 V CA -1.478 60.878 62.300 0.094 0.000 1.029 69 V CB 1.229 33.086 31.823 0.056 0.000 1.057 69 V HN 0.078 nan 8.190 nan 0.000 0.436 70 C N 2.519 121.850 119.300 0.051 0.000 2.295 70 C HA 0.752 5.061 4.460 -0.252 0.000 0.331 70 C C 0.069 175.097 174.990 0.063 0.000 1.280 70 C CA -0.385 58.674 59.018 0.068 0.000 1.746 70 C CB -0.462 27.282 27.740 0.006 0.000 2.328 70 C HN 0.732 nan 8.230 nan 0.000 0.521 71 I N 3.014 123.627 120.570 0.071 0.000 2.420 71 I HA 0.259 4.278 4.170 -0.252 0.000 0.282 71 I C -0.167 175.971 176.117 0.035 0.000 1.019 71 I CA 0.290 61.612 61.300 0.037 0.000 1.130 71 I CB 1.083 39.091 38.000 0.013 0.000 1.262 71 I HN 0.575 nan 8.210 nan 0.000 0.454 72 S N 7.053 122.763 115.700 0.017 0.000 2.456 72 S HA 0.625 4.944 4.470 -0.252 0.000 0.316 72 S C -0.223 174.373 174.600 -0.008 0.000 1.089 72 S CA -0.462 57.740 58.200 0.002 0.000 1.101 72 S CB 1.215 64.398 63.200 -0.028 0.000 0.995 72 S HN 0.363 nan 8.310 nan 0.000 0.468 73 I N 3.434 124.002 120.570 -0.004 0.000 2.460 73 I HA 0.332 4.351 4.170 -0.252 0.000 0.298 73 I C 0.738 176.847 176.117 -0.013 0.000 0.989 73 I CA -0.637 60.659 61.300 -0.007 0.000 1.173 73 I CB 1.132 39.131 38.000 -0.001 0.000 1.338 73 I HN 0.578 nan 8.210 nan 0.000 0.456 74 N N 3.819 122.508 118.700 -0.018 0.000 1.482 74 N HA -0.323 4.265 4.740 -0.252 0.000 0.143 74 N C 1.329 176.822 175.510 -0.028 0.000 0.494 74 N CA 2.210 55.247 53.050 -0.022 0.000 1.128 74 N CB -0.738 37.743 38.487 -0.011 0.000 1.360 74 N HN 0.837 nan 8.380 nan 0.000 0.441 75 E N 2.596 122.785 120.200 -0.018 0.000 2.478 75 E HA 0.009 4.207 4.350 -0.252 0.000 0.198 75 E C 0.262 176.850 176.600 -0.020 0.000 1.046 75 E CA 0.354 56.743 56.400 -0.018 0.000 0.870 75 E CB -0.234 29.462 29.700 -0.008 0.000 0.818 75 E HN 0.355 nan 8.360 nan 0.000 0.527 76 V N 2.323 122.225 119.914 -0.019 0.000 2.521 76 V HA -0.048 3.921 4.120 -0.252 0.000 0.286 76 V C 1.645 177.707 176.094 -0.053 0.000 1.034 76 V CA -0.135 62.152 62.300 -0.021 0.000 1.045 76 V CB 1.428 33.248 31.823 -0.005 0.000 0.974 76 V HN 0.029 nan 8.190 nan 0.000 0.480 77 V N 4.164 124.034 119.914 -0.073 0.000 2.407 77 V HA -0.041 3.928 4.120 -0.252 0.000 0.245 77 V C 0.806 176.780 176.094 -0.200 0.000 1.041 77 V CA 1.598 63.827 62.300 -0.119 0.000 1.040 77 V CB 0.085 31.845 31.823 -0.106 0.000 0.671 77 V HN 1.094 nan 8.190 nan 0.000 0.455 78 C N -2.949 116.190 119.300 -0.268 0.000 3.275 78 C HA 0.549 4.857 4.460 -0.252 0.000 0.340 78 C C 0.304 175.123 174.990 -0.286 0.000 1.366 78 C CA -0.481 58.304 59.018 -0.389 0.000 1.227 78 C CB 0.675 27.977 27.740 -0.730 0.000 1.512 78 C HN 0.726 nan 8.230 nan 0.000 0.461 79 H N -0.776 118.272 119.070 -0.036 0.000 3.080 79 H HA -0.129 4.276 4.556 -0.252 0.000 0.254 79 H C 0.980 176.404 175.328 0.160 0.000 1.179 79 H CA 0.622 56.717 56.048 0.078 0.000 1.144 79 H CB -1.416 28.500 29.762 0.258 0.000 1.261 79 H HN 1.317 nan 8.280 nan 0.000 0.333 80 G N 0.871 109.784 108.800 0.189 0.000 2.305 80 G HA2 0.307 4.116 3.960 -0.252 0.000 0.243 80 G HA3 0.307 4.116 3.960 -0.252 0.000 0.243 80 G C 0.170 175.175 174.900 0.175 0.000 1.288 80 G CA -0.228 44.961 45.100 0.148 0.000 0.901 80 G HN 0.279 nan 8.290 nan 0.000 0.516 81 I N 4.892 125.544 120.570 0.137 0.000 2.337 81 I HA 0.196 4.215 4.170 -0.252 0.000 0.291 81 I C -1.727 174.403 176.117 0.022 0.000 1.046 81 I CA -1.723 59.615 61.300 0.063 0.000 1.324 81 I CB 1.501 39.481 38.000 -0.032 0.000 1.409 81 I HN 0.276 nan 8.210 nan 0.000 0.494 82 P HA 0.057 nan 4.420 nan 0.000 0.264 82 P C -1.048 176.236 177.300 -0.028 0.000 1.183 82 P CA 0.148 63.245 63.100 -0.006 0.000 0.763 82 P CB 0.417 32.114 31.700 -0.006 0.000 0.807 83 D N 0.509 120.896 120.400 -0.022 0.000 2.803 83 D HA 0.154 4.642 4.640 -0.252 0.000 0.218 83 D C -0.282 176.004 176.300 -0.023 0.000 1.245 83 D CA -0.568 53.417 54.000 -0.025 0.000 0.821 83 D CB 0.729 41.518 40.800 -0.018 0.000 1.626 83 D HN 0.044 nan 8.370 nan 0.000 0.487 84 D N 2.054 122.439 120.400 -0.025 0.000 2.351 84 D HA 0.059 4.548 4.640 -0.252 0.000 0.216 84 D C 1.531 177.821 176.300 -0.017 0.000 0.968 84 D CA 1.043 55.029 54.000 -0.023 0.000 0.899 84 D CB 0.044 40.830 40.800 -0.024 0.000 0.907 84 D HN 0.377 nan 8.370 nan 0.000 0.514 85 A N -0.240 122.572 122.820 -0.013 0.000 2.220 85 A HA 0.339 4.508 4.320 -0.252 0.000 0.211 85 A C 1.455 179.035 177.584 -0.007 0.000 1.176 85 A CA 0.192 52.224 52.037 -0.009 0.000 0.834 85 A CB -0.221 18.775 19.000 -0.006 0.000 0.868 85 A HN 0.170 nan 8.150 nan 0.000 0.488 86 K N 1.177 121.572 120.400 -0.008 0.000 2.250 86 K HA 0.624 4.793 4.320 -0.252 0.000 0.285 86 K C -0.448 176.146 176.600 -0.011 0.000 1.097 86 K CA -0.268 56.015 56.287 -0.006 0.000 0.913 86 K CB -0.738 31.760 32.500 -0.003 0.000 1.179 86 K HN 0.475 nan 8.250 nan 0.000 0.462 87 L N 2.013 123.230 121.223 -0.009 0.000 2.325 87 L HA 0.519 4.707 4.340 -0.252 0.000 0.279 87 L C 0.416 177.279 176.870 -0.011 0.000 1.054 87 L CA -1.067 53.766 54.840 -0.011 0.000 0.804 87 L CB 1.269 43.323 42.059 -0.008 0.000 1.200 87 L HN 0.485 nan 8.230 nan 0.000 0.436 88 L N 2.210 123.425 121.223 -0.014 0.000 2.397 88 L HA 0.314 4.503 4.340 -0.252 0.000 0.271 88 L C 0.267 177.133 176.870 -0.007 0.000 1.148 88 L CA 0.054 54.886 54.840 -0.013 0.000 0.825 88 L CB 1.092 43.137 42.059 -0.023 0.000 1.117 88 L HN 0.594 nan 8.230 nan 0.000 0.456 89 K N 1.848 122.246 120.400 -0.003 0.000 2.395 89 K HA 0.216 4.384 4.320 -0.252 0.000 0.247 89 K C -0.957 175.645 176.600 0.004 0.000 0.973 89 K CA -0.880 55.407 56.287 0.000 0.000 0.828 89 K CB 1.875 34.376 32.500 0.001 0.000 1.272 89 K HN 0.676 nan 8.250 nan 0.000 0.439 90 D N 0.425 120.828 120.400 0.005 0.000 2.531 90 D HA 0.296 4.784 4.640 -0.252 0.000 0.239 90 D C 1.354 177.660 176.300 0.010 0.000 1.144 90 D CA 2.776 56.780 54.000 0.008 0.000 0.869 90 D CB 0.257 41.061 40.800 0.007 0.000 1.160 90 D HN 1.026 nan 8.370 nan 0.000 0.484 91 G N 3.072 111.880 108.800 0.013 0.000 2.213 91 G HA2 -0.246 3.563 3.960 -0.252 0.000 0.236 91 G HA3 -0.246 3.563 3.960 -0.252 0.000 0.236 91 G C 0.122 175.029 174.900 0.012 0.000 0.991 91 G CA 0.034 45.142 45.100 0.013 0.000 0.629 91 G HN 0.605 nan 8.290 nan 0.000 0.517 92 D N 0.983 121.390 120.400 0.012 0.000 2.382 92 D HA 0.472 4.961 4.640 -0.252 0.000 0.240 92 D C 1.151 177.461 176.300 0.017 0.000 1.146 92 D CA 0.530 54.535 54.000 0.010 0.000 0.897 92 D CB 0.942 41.746 40.800 0.007 0.000 1.197 92 D HN 0.795 nan 8.370 nan 0.000 0.432 93 I N -1.146 119.429 120.570 0.008 0.000 2.378 93 I HA 0.539 4.558 4.170 -0.252 0.000 0.291 93 I C -0.598 175.526 176.117 0.011 0.000 0.992 93 I CA -0.952 60.353 61.300 0.009 0.000 1.154 93 I CB 1.853 39.843 38.000 -0.017 0.000 1.315 93 I HN 0.011 nan 8.210 nan 0.000 0.448 94 V N 6.282 126.227 119.914 0.051 0.000 2.638 94 V HA 0.499 4.468 4.120 -0.252 0.000 0.306 94 V C -1.241 174.909 176.094 0.095 0.000 1.052 94 V CA -0.380 61.954 62.300 0.057 0.000 0.885 94 V CB 1.831 33.678 31.823 0.040 0.000 0.999 94 V HN 0.977 nan 8.190 nan 0.000 0.424 95 N N 5.851 124.565 118.700 0.023 0.000 2.430 95 N HA 0.499 5.088 4.740 -0.252 0.000 0.292 95 N C -1.237 174.313 175.510 0.067 0.000 1.051 95 N CA -0.455 52.592 53.050 -0.005 0.000 0.917 95 N CB 1.695 40.118 38.487 -0.106 0.000 1.164 95 N HN 0.789 nan 8.380 nan 0.000 0.484 96 I N 2.071 122.724 120.570 0.138 0.000 2.410 96 I HA 0.162 4.180 4.170 -0.252 0.000 0.286 96 I C -0.667 175.500 176.117 0.083 0.000 1.009 96 I CA -0.792 60.585 61.300 0.129 0.000 1.111 96 I CB 1.670 39.778 38.000 0.180 0.000 1.262 96 I HN 0.389 nan 8.210 nan 0.000 0.443 97 D N 6.359 126.791 120.400 0.053 0.000 2.308 97 D HA 0.517 5.005 4.640 -0.252 0.000 0.242 97 D C -1.077 175.260 176.300 0.063 0.000 1.059 97 D CA -0.212 53.820 54.000 0.053 0.000 0.830 97 D CB 2.081 42.912 40.800 0.052 0.000 1.161 97 D HN 0.091 nan 8.370 nan 0.000 0.494 98 V N 2.957 122.912 119.914 0.069 0.000 2.680 98 V HA 0.610 4.579 4.120 -0.252 0.000 0.309 98 V C -0.147 175.972 176.094 0.042 0.000 1.052 98 V CA -0.587 61.747 62.300 0.057 0.000 0.908 98 V CB 2.291 34.150 31.823 0.059 0.000 1.001 98 V HN 0.670 nan 8.190 nan 0.000 0.431 99 T N 3.280 117.830 114.554 -0.005 0.000 2.937 99 T HA 0.604 4.803 4.350 -0.252 0.000 0.297 99 T C -0.760 173.855 174.700 -0.141 0.000 0.991 99 T CA -0.400 61.625 62.100 -0.124 0.000 0.990 99 T CB 1.628 70.276 68.868 -0.366 0.000 0.991 99 T HN 0.331 nan 8.240 nan 0.000 0.440 100 V N 4.141 123.980 119.914 -0.124 0.000 2.715 100 V HA 0.624 4.593 4.120 -0.252 0.000 0.310 100 V C -0.446 175.539 176.094 -0.181 0.000 1.054 100 V CA -0.926 61.308 62.300 -0.110 0.000 0.928 100 V CB 1.980 33.779 31.823 -0.040 0.000 1.007 100 V HN 0.793 nan 8.190 nan 0.000 0.437 101 I N 3.871 124.320 120.570 -0.201 0.000 2.433 101 I HA 0.619 4.638 4.170 -0.252 0.000 0.292 101 I C -0.564 175.472 176.117 -0.135 0.000 1.001 101 I CA -0.633 60.497 61.300 -0.284 0.000 1.119 101 I CB 1.907 39.672 38.000 -0.392 0.000 1.289 101 I HN 0.521 nan 8.210 nan 0.000 0.438 102 K N 5.391 125.739 120.400 -0.087 0.000 2.615 102 K HA 0.331 4.500 4.320 -0.252 0.000 0.249 102 K C -0.686 175.940 176.600 0.042 0.000 0.977 102 K CA -0.322 55.955 56.287 -0.016 0.000 0.833 102 K CB 0.907 33.406 32.500 -0.000 0.000 1.208 102 K HN 0.532 nan 8.250 nan 0.000 0.443 103 D N 3.783 124.205 120.400 0.037 0.000 2.945 103 D HA -0.192 4.297 4.640 -0.252 0.000 0.225 103 D C 0.676 177.054 176.300 0.130 0.000 1.158 103 D CA 2.192 56.245 54.000 0.088 0.000 0.805 103 D CB -1.103 39.763 40.800 0.110 0.000 1.098 103 D HN 1.198 nan 8.370 nan 0.000 0.426 104 G N -1.405 107.398 108.800 0.005 0.000 2.217 104 G HA2 -0.317 3.491 3.960 -0.252 0.000 0.246 104 G HA3 -0.317 3.491 3.960 -0.252 0.000 0.246 104 G C 0.164 174.891 174.900 -0.289 0.000 0.990 104 G CA 0.220 45.249 45.100 -0.119 0.000 0.627 104 G HN 0.371 nan 8.290 nan 0.000 0.522 105 F N 0.916 120.809 119.950 -0.096 0.000 2.458 105 F HA 0.767 5.142 4.527 -0.254 0.000 0.330 105 F C 0.722 176.436 175.800 -0.144 0.000 1.082 105 F CA -0.801 57.183 58.000 -0.026 0.000 0.995 105 F CB 1.441 40.442 39.000 0.002 0.000 1.170 105 F HN 0.066 nan 8.300 nan 0.000 0.478 106 H N -0.158 118.966 119.070 0.089 0.000 2.533 106 H HA 0.659 5.063 4.556 -0.254 0.000 0.343 106 H C 0.036 175.360 175.328 -0.008 0.000 1.160 106 H CA -1.212 54.804 56.048 -0.053 0.000 1.218 106 H CB 1.606 31.245 29.762 -0.205 0.000 1.566 106 H HN 0.713 nan 8.280 nan 0.000 0.522 107 G N 1.115 109.944 108.800 0.048 0.000 2.730 107 G HA2 0.348 4.157 3.960 -0.252 0.000 0.291 107 G HA3 0.348 4.157 3.960 -0.252 0.000 0.291 107 G C -1.316 173.592 174.900 0.013 0.000 1.456 107 G CA -0.460 44.663 45.100 0.038 0.000 0.996 107 G HN 0.552 nan 8.290 nan 0.000 0.528 108 D N 1.012 121.440 120.400 0.047 0.000 2.408 108 D HA 0.706 5.195 4.640 -0.252 0.000 0.243 108 D C -0.357 176.004 176.300 0.102 0.000 1.075 108 D CA -0.081 53.968 54.000 0.082 0.000 0.832 108 D CB 2.110 43.014 40.800 0.174 0.000 1.162 108 D HN 0.332 nan 8.370 nan 0.000 0.515 109 T N 0.923 115.531 114.554 0.091 0.000 2.840 109 T HA 0.670 4.869 4.350 -0.252 0.000 0.317 109 T C -1.676 173.045 174.700 0.036 0.000 1.401 109 T CA -0.406 61.733 62.100 0.064 0.000 1.028 109 T CB 0.903 69.829 68.868 0.097 0.000 1.317 109 T HN 0.425 nan 8.240 nan 0.000 0.495 110 S N 1.843 117.527 115.700 -0.026 0.000 2.588 110 S HA 0.856 5.175 4.470 -0.252 0.000 0.269 110 S C -1.578 172.930 174.600 -0.155 0.000 1.157 110 S CA -0.884 57.285 58.200 -0.051 0.000 0.824 110 S CB 1.955 65.127 63.200 -0.047 0.000 1.126 110 S HN 1.151 nan 8.310 nan 0.000 0.464 111 K N 0.170 120.432 120.400 -0.229 0.000 2.522 111 K HA 0.656 4.825 4.320 -0.252 0.000 0.275 111 K C -1.238 175.000 176.600 -0.605 0.000 1.006 111 K CA -1.132 54.847 56.287 -0.514 0.000 0.890 111 K CB 1.284 33.545 32.500 -0.398 0.000 1.475 111 K HN 0.487 nan 8.250 nan 0.000 0.441 112 M N 1.584 120.632 119.600 -0.919 0.000 2.367 112 M HA 0.450 4.779 4.480 -0.252 0.000 0.339 112 M C -1.092 174.918 176.300 -0.483 0.000 1.177 112 M CA -0.384 54.587 55.300 -0.549 0.000 1.068 112 M CB 0.190 32.467 32.600 -0.539 0.000 1.602 112 M HN 0.594 nan 8.290 nan 0.000 0.457 113 F N 1.752 121.637 119.950 -0.109 0.000 2.551 113 F HA 0.584 5.105 4.527 -0.010 0.000 0.316 113 F C -0.179 175.600 175.800 -0.035 0.000 1.089 113 F CA -0.672 57.300 58.000 -0.047 0.000 0.915 113 F CB 1.370 40.349 39.000 -0.036 0.000 1.186 113 F HN 0.345 nan 8.300 nan 0.000 0.456 114 I N 3.122 123.788 120.570 0.159 0.000 2.321 114 I HA 0.339 4.358 4.170 -0.252 0.000 0.291 114 I C -0.741 175.429 176.117 0.089 0.000 0.998 114 I CA -0.720 60.635 61.300 0.092 0.000 1.227 114 I CB 1.368 39.401 38.000 0.055 0.000 1.368 114 I HN 0.212 nan 8.210 nan 0.000 0.466 115 V N 7.126 127.077 119.914 0.061 0.000 2.432 115 V HA 0.520 4.489 4.120 -0.252 0.000 0.271 115 V C 1.111 177.222 176.094 0.029 0.000 1.046 115 V CA 0.322 62.645 62.300 0.039 0.000 0.945 115 V CB 0.048 31.884 31.823 0.021 0.000 0.992 115 V HN 1.101 nan 8.190 nan 0.000 0.471 116 G N 3.902 112.718 108.800 0.026 0.000 2.611 116 G HA2 -0.209 3.600 3.960 -0.252 0.000 0.301 116 G HA3 -0.209 3.600 3.960 -0.252 0.000 0.301 116 G C 0.401 175.314 174.900 0.021 0.000 1.233 116 G CA 0.338 45.450 45.100 0.020 0.000 0.993 116 G HN 1.265 nan 8.290 nan 0.000 0.553 117 K N 2.587 122.997 120.400 0.017 0.000 2.298 117 K HA 0.689 4.857 4.320 -0.252 0.000 0.280 117 K C -1.919 174.692 176.600 0.018 0.000 1.032 117 K CA -0.440 55.857 56.287 0.016 0.000 0.958 117 K CB 0.474 32.982 32.500 0.013 0.000 0.978 117 K HN 0.704 nan 8.250 nan 0.000 0.472 118 P HA 0.372 nan 4.420 nan 0.000 0.287 118 P C -0.386 176.925 177.300 0.018 0.000 1.279 118 P CA -0.428 62.684 63.100 0.020 0.000 0.867 118 P CB 1.677 33.391 31.700 0.023 0.000 1.127 119 T N -0.219 114.346 114.554 0.017 0.000 2.922 119 T HA 0.239 4.438 4.350 -0.252 0.000 0.285 119 T C 1.577 176.291 174.700 0.023 0.000 1.005 119 T CA -0.484 61.627 62.100 0.018 0.000 1.061 119 T CB 0.082 68.959 68.868 0.016 0.000 1.007 119 T HN 0.033 nan 8.240 nan 0.000 0.502 120 I N 3.401 123.986 120.570 0.026 0.000 2.127 120 I HA -0.122 3.897 4.170 -0.252 0.000 0.241 120 I C 2.671 178.816 176.117 0.045 0.000 1.075 120 I CA 1.825 63.145 61.300 0.033 0.000 1.334 120 I CB -1.267 36.751 38.000 0.031 0.000 1.040 120 I HN 0.902 nan 8.210 nan 0.000 0.405 121 M N 1.516 121.146 119.600 0.049 0.000 2.159 121 M HA -0.033 4.296 4.480 -0.252 0.000 0.263 121 M C 2.100 178.421 176.300 0.035 0.000 1.063 121 M CA 2.085 57.427 55.300 0.069 0.000 1.110 121 M CB -1.201 31.439 32.600 0.066 0.000 1.374 121 M HN 0.303 nan 8.290 nan 0.000 0.411 122 G N -0.583 108.226 108.800 0.015 0.000 2.404 122 G HA2 -0.267 3.542 3.960 -0.252 0.000 0.215 122 G HA3 -0.267 3.542 3.960 -0.252 0.000 0.215 122 G C 1.313 176.213 174.900 -0.001 0.000 1.174 122 G CA 1.126 46.222 45.100 -0.007 0.000 0.780 122 G HN 0.642 nan 8.290 nan 0.000 0.537 123 E N 0.503 120.714 120.200 0.018 0.000 2.106 123 E HA -0.133 4.066 4.350 -0.252 0.000 0.192 123 E C 2.336 178.957 176.600 0.035 0.000 0.984 123 E CA 1.286 57.701 56.400 0.026 0.000 0.806 123 E CB -0.329 29.388 29.700 0.029 0.000 0.750 123 E HN 0.461 nan 8.360 nan 0.000 0.458 124 R N 0.010 120.542 120.500 0.053 0.000 2.075 124 R HA -0.121 4.068 4.340 -0.252 0.000 0.232 124 R C 2.376 178.729 176.300 0.088 0.000 1.126 124 R CA 1.351 57.509 56.100 0.095 0.000 0.963 124 R CB -0.403 29.981 30.300 0.140 0.000 0.858 124 R HN 0.382 nan 8.270 nan 0.000 0.435 125 L N 0.696 121.906 121.223 -0.021 0.000 2.046 125 L HA -0.170 4.018 4.340 -0.252 0.000 0.208 125 L C 2.089 178.885 176.870 -0.124 0.000 1.077 125 L CA 1.711 56.393 54.840 -0.264 0.000 0.747 125 L CB -0.543 41.279 42.059 -0.395 0.000 0.896 125 L HN 0.309 nan 8.230 nan 0.000 0.432 126 C N -0.457 118.828 119.300 -0.025 0.000 2.440 126 C HA -0.105 4.204 4.460 -0.252 0.000 0.278 126 C C 2.885 177.931 174.990 0.093 0.000 1.295 126 C CA 1.000 60.070 59.018 0.087 0.000 1.738 126 C CB -1.135 26.662 27.740 0.094 0.000 1.987 126 C HN 0.615 nan 8.230 nan 0.000 0.492 127 R N 0.844 121.364 120.500 0.033 0.000 2.075 127 R HA -0.087 4.102 4.340 -0.252 0.000 0.232 127 R C 1.889 178.197 176.300 0.013 0.000 1.126 127 R CA 1.611 57.706 56.100 -0.009 0.000 0.963 127 R CB -0.221 30.093 30.300 0.022 0.000 0.858 127 R HN 0.288 nan 8.270 nan 0.000 0.435 128 I N 1.243 121.874 120.570 0.102 0.000 2.315 128 I HA -0.150 3.869 4.170 -0.252 0.000 0.248 128 I C 2.039 178.265 176.117 0.181 0.000 1.117 128 I CA 1.339 62.763 61.300 0.208 0.000 1.404 128 I CB -1.266 36.903 38.000 0.283 0.000 1.071 128 I HN 0.220 nan 8.210 nan 0.000 0.419 129 T N 0.191 114.788 114.554 0.071 0.000 2.746 129 T HA -0.255 3.944 4.350 -0.252 0.000 0.267 129 T C 1.851 176.517 174.700 -0.057 0.000 1.039 129 T CA 1.560 63.703 62.100 0.070 0.000 1.142 129 T CB -0.194 68.752 68.868 0.130 0.000 0.866 129 T HN 0.391 nan 8.240 nan 0.000 0.444 130 Q N 0.621 120.206 119.800 -0.358 0.000 2.119 130 Q HA -0.142 4.047 4.340 -0.252 0.000 0.201 130 Q C 2.099 177.701 176.000 -0.664 0.000 0.972 130 Q CA 1.400 56.633 55.803 -0.950 0.000 0.847 130 Q CB -0.027 27.880 28.738 -1.385 0.000 0.903 130 Q HN 0.583 nan 8.270 nan 0.000 0.433 131 E N -0.112 119.906 120.200 -0.304 0.000 2.106 131 E HA -0.166 4.032 4.350 -0.252 0.000 0.192 131 E C 2.055 178.594 176.600 -0.103 0.000 0.984 131 E CA 1.364 57.672 56.400 -0.154 0.000 0.806 131 E CB 0.015 29.723 29.700 0.014 0.000 0.750 131 E HN 0.455 nan 8.360 nan 0.000 0.458 132 S N 0.622 116.373 115.700 0.085 0.000 2.423 132 S HA -0.144 4.175 4.470 -0.252 0.000 0.231 132 S C 2.010 176.648 174.600 0.063 0.000 1.014 132 S CA 0.808 59.092 58.200 0.140 0.000 0.965 132 S CB -0.151 63.279 63.200 0.383 0.000 0.785 132 S HN 0.243 nan 8.310 nan 0.000 0.495 133 L N 0.115 121.347 121.223 0.015 0.000 2.095 133 L HA 0.153 4.341 4.340 -0.252 0.000 0.204 133 L C 2.248 179.243 176.870 0.209 0.000 1.080 133 L CA 1.570 56.459 54.840 0.083 0.000 0.759 133 L CB -0.969 41.113 42.059 0.038 0.000 0.914 133 L HN 0.171 nan 8.230 nan 0.000 0.439 134 Y N 0.127 120.398 120.300 -0.049 0.000 2.181 134 Y HA -0.225 4.183 4.550 -0.235 0.000 0.288 134 Y C 2.597 178.461 175.900 -0.060 0.000 1.146 134 Y CA 1.376 59.445 58.100 -0.052 0.000 1.164 134 Y CB -0.983 37.423 38.460 -0.089 0.000 0.982 134 Y HN 0.314 nan 8.280 nan 0.000 0.515 135 L N -0.208 121.060 121.223 0.075 0.000 2.042 135 L HA -0.206 3.983 4.340 -0.252 0.000 0.210 135 L C 2.398 179.288 176.870 0.034 0.000 1.076 135 L CA 1.829 56.652 54.840 -0.029 0.000 0.749 135 L CB -0.530 41.407 42.059 -0.202 0.000 0.893 135 L HN 0.134 nan 8.230 nan 0.000 0.432 136 A N 0.334 123.201 122.820 0.079 0.000 1.902 136 A HA -0.177 3.992 4.320 -0.252 0.000 0.217 136 A C 2.184 179.835 177.584 0.112 0.000 1.181 136 A CA 1.859 53.964 52.037 0.113 0.000 0.623 136 A CB -0.914 18.183 19.000 0.161 0.000 0.818 136 A HN 0.548 nan 8.150 nan 0.000 0.443 137 L N -0.997 120.292 121.223 0.110 0.000 2.079 137 L HA -0.206 3.982 4.340 -0.252 0.000 0.210 137 L C 2.739 179.644 176.870 0.059 0.000 1.081 137 L CA 1.493 56.376 54.840 0.073 0.000 0.752 137 L CB -0.515 41.574 42.059 0.049 0.000 0.896 137 L HN 0.355 nan 8.230 nan 0.000 0.433 138 R N -0.538 119.994 120.500 0.052 0.000 2.189 138 R HA -0.080 4.109 4.340 -0.252 0.000 0.223 138 R C 2.157 178.572 176.300 0.192 0.000 1.092 138 R CA 1.036 57.179 56.100 0.071 0.000 0.989 138 R CB -0.194 30.105 30.300 -0.001 0.000 0.876 138 R HN 0.425 nan 8.270 nan 0.000 0.457 139 M N 0.239 119.919 119.600 0.134 0.000 2.334 139 M HA 0.009 4.337 4.480 -0.252 0.000 0.266 139 M C 0.429 176.741 176.300 0.020 0.000 1.082 139 M CA 0.449 55.817 55.300 0.115 0.000 1.141 139 M CB 0.435 33.081 32.600 0.076 0.000 1.380 139 M HN -0.169 nan 8.290 nan 0.000 0.440 140 V N 4.011 123.947 119.914 0.037 0.000 2.557 140 V HA -0.056 3.912 4.120 -0.252 0.000 0.301 140 V C 0.122 176.111 176.094 -0.176 0.000 1.026 140 V CA 0.656 62.953 62.300 -0.005 0.000 1.137 140 V CB -0.935 30.917 31.823 0.049 0.000 0.917 140 V HN 0.394 nan 8.190 nan 0.000 0.484 141 K N 4.860 125.151 120.400 -0.182 0.000 2.625 141 K HA 0.521 4.690 4.320 -0.252 0.000 0.284 141 K C -3.415 173.121 176.600 -0.107 0.000 0.984 141 K CA -1.914 54.225 56.287 -0.246 0.000 0.865 141 K CB 1.819 33.993 32.500 -0.543 0.000 1.468 141 K HN 0.227 nan 8.250 nan 0.000 0.407 142 P HA 0.070 nan 4.420 nan 0.000 0.268 142 P C 0.674 177.952 177.300 -0.036 0.000 1.205 142 P CA 1.466 64.548 63.100 -0.031 0.000 0.771 142 P CB 0.660 32.349 31.700 -0.019 0.000 0.858 143 G N 0.647 109.435 108.800 -0.021 0.000 2.258 143 G HA2 -0.265 3.544 3.960 -0.252 0.000 0.233 143 G HA3 -0.265 3.544 3.960 -0.252 0.000 0.233 143 G C 0.328 175.215 174.900 -0.022 0.000 1.006 143 G CA 0.059 45.147 45.100 -0.020 0.000 0.620 143 G HN 0.650 nan 8.290 nan 0.000 0.511 144 I N 1.476 122.029 120.570 -0.028 0.000 2.945 144 I HA 0.580 4.598 4.170 -0.252 0.000 0.292 144 I C 0.647 176.751 176.117 -0.022 0.000 1.093 144 I CA -0.746 60.540 61.300 -0.023 0.000 1.336 144 I CB 1.444 39.428 38.000 -0.026 0.000 1.435 144 I HN 0.416 nan 8.210 nan 0.000 0.593 145 N N 3.868 122.554 118.700 -0.023 0.000 2.456 145 N HA 0.265 4.854 4.740 -0.252 0.000 0.288 145 N C 0.839 176.322 175.510 -0.045 0.000 1.059 145 N CA -0.383 52.646 53.050 -0.036 0.000 0.946 145 N CB 1.559 40.026 38.487 -0.032 0.000 1.150 145 N HN 0.792 nan 8.380 nan 0.000 0.479 146 L N 2.764 123.940 121.223 -0.079 0.000 2.187 146 L HA -0.145 4.044 4.340 -0.252 0.000 0.213 146 L C 2.503 179.323 176.870 -0.082 0.000 1.100 146 L CA 1.022 55.800 54.840 -0.103 0.000 0.765 146 L CB -0.137 41.815 42.059 -0.179 0.000 0.904 146 L HN 0.611 nan 8.230 nan 0.000 0.437 147 R N 0.344 120.799 120.500 -0.074 0.000 2.120 147 R HA -0.190 3.999 4.340 -0.252 0.000 0.234 147 R C 1.922 178.202 176.300 -0.034 0.000 1.123 147 R CA 1.410 57.469 56.100 -0.068 0.000 0.975 147 R CB -0.014 30.252 30.300 -0.058 0.000 0.866 147 R HN 0.440 nan 8.270 nan 0.000 0.446 148 E N 0.124 120.315 120.200 -0.015 0.000 2.150 148 E HA -0.160 4.039 4.350 -0.252 0.000 0.193 148 E C 1.930 178.547 176.600 0.028 0.000 0.985 148 E CA 1.155 57.560 56.400 0.009 0.000 0.814 148 E CB 0.012 29.719 29.700 0.012 0.000 0.752 148 E HN 0.440 nan 8.360 nan 0.000 0.466 149 I N 0.535 121.119 120.570 0.025 0.000 2.233 149 I HA -0.132 3.887 4.170 -0.252 0.000 0.243 149 I C 2.564 178.724 176.117 0.072 0.000 1.093 149 I CA 1.034 62.369 61.300 0.059 0.000 1.380 149 I CB -0.542 37.500 38.000 0.069 0.000 1.067 149 I HN 0.150 nan 8.210 nan 0.000 0.413 150 G N 0.701 109.514 108.800 0.022 0.000 2.440 150 G HA2 -0.260 3.549 3.960 -0.252 0.000 0.218 150 G HA3 -0.260 3.549 3.960 -0.252 0.000 0.218 150 G C 1.865 176.807 174.900 0.071 0.000 1.154 150 G CA 0.901 46.011 45.100 0.016 0.000 0.767 150 G HN 0.482 nan 8.290 nan 0.000 0.552 151 A N 1.209 124.058 122.820 0.049 0.000 1.902 151 A HA 0.237 4.406 4.320 -0.252 0.000 0.217 151 A C 2.842 180.493 177.584 0.112 0.000 1.181 151 A CA 2.356 54.442 52.037 0.081 0.000 0.623 151 A CB -0.861 18.171 19.000 0.053 0.000 0.818 151 A HN 0.831 nan 8.150 nan 0.000 0.443 152 A N -0.093 122.789 122.820 0.104 0.000 1.908 152 A HA -0.111 4.058 4.320 -0.252 0.000 0.218 152 A C 2.140 179.830 177.584 0.178 0.000 1.181 152 A CA 1.602 53.711 52.037 0.120 0.000 0.627 152 A CB -0.622 18.432 19.000 0.090 0.000 0.818 152 A HN 0.507 nan 8.150 nan 0.000 0.445 153 I N -0.760 119.923 120.570 0.189 0.000 2.179 153 I HA -0.306 3.713 4.170 -0.252 0.000 0.242 153 I C 2.844 179.123 176.117 0.270 0.000 1.088 153 I CA 1.838 63.286 61.300 0.247 0.000 1.357 153 I CB -0.362 37.786 38.000 0.246 0.000 1.051 153 I HN 0.547 nan 8.210 nan 0.000 0.409 154 Q N 1.198 121.138 119.800 0.233 0.000 2.020 154 Q HA -0.298 3.891 4.340 -0.252 0.000 0.202 154 Q C 2.500 178.602 176.000 0.169 0.000 0.982 154 Q CA 2.798 58.728 55.803 0.211 0.000 0.838 154 Q CB -0.079 28.796 28.738 0.229 0.000 0.899 154 Q HN 0.304 nan 8.270 nan 0.000 0.423 155 K N -0.099 120.400 120.400 0.166 0.000 2.074 155 K HA -0.204 3.965 4.320 -0.252 0.000 0.209 155 K C 1.802 178.495 176.600 0.154 0.000 1.048 155 K CA 1.491 57.860 56.287 0.137 0.000 0.926 155 K CB -1.239 31.339 32.500 0.129 0.000 0.713 155 K HN 0.526 nan 8.250 nan 0.000 0.444 156 F N 1.088 121.078 119.950 0.067 0.000 2.075 156 F HA -0.008 4.363 4.527 -0.260 0.000 0.297 156 F C 2.234 178.075 175.800 0.067 0.000 1.113 156 F CA 1.742 59.779 58.000 0.061 0.000 1.218 156 F CB -0.696 38.345 39.000 0.069 0.000 0.984 156 F HN -0.002 nan 8.300 nan 0.000 0.472 157 V N 0.688 120.585 119.914 -0.029 0.000 2.332 157 V HA -0.304 3.665 4.120 -0.252 0.000 0.248 157 V C 2.314 178.340 176.094 -0.114 0.000 1.055 157 V CA 2.409 64.651 62.300 -0.096 0.000 1.038 157 V CB -0.678 31.219 31.823 0.123 0.000 0.651 157 V HN 0.378 nan 8.190 nan 0.000 0.450 158 E N 0.038 120.209 120.200 -0.047 0.000 2.106 158 E HA -0.132 4.067 4.350 -0.252 0.000 0.192 158 E C 2.250 178.774 176.600 -0.126 0.000 0.984 158 E CA 1.107 57.473 56.400 -0.057 0.000 0.806 158 E CB -0.305 29.395 29.700 -0.001 0.000 0.750 158 E HN 0.595 nan 8.360 nan 0.000 0.458 159 A N 1.315 124.053 122.820 -0.137 0.000 2.125 159 A HA -0.160 4.008 4.320 -0.252 0.000 0.219 159 A C 1.685 179.124 177.584 -0.242 0.000 1.156 159 A CA 1.052 53.002 52.037 -0.145 0.000 0.671 159 A CB -0.064 18.886 19.000 -0.083 0.000 0.794 159 A HN 0.062 nan 8.150 nan 0.000 0.459 160 E N -1.429 118.546 120.200 -0.375 0.000 2.474 160 E HA 0.216 4.415 4.350 -0.252 0.000 0.195 160 E C 1.044 177.241 176.600 -0.672 0.000 1.039 160 E CA 0.561 56.670 56.400 -0.484 0.000 0.881 160 E CB 0.112 29.474 29.700 -0.564 0.000 0.970 160 E HN 0.742 nan 8.360 nan 0.000 0.486 161 G N 1.210 109.716 108.800 -0.490 0.000 2.136 161 G HA2 -0.259 3.550 3.960 -0.252 0.000 0.242 161 G HA3 -0.259 3.550 3.960 -0.252 0.000 0.242 161 G C -0.020 174.593 174.900 -0.479 0.000 0.989 161 G CA 0.163 44.981 45.100 -0.470 0.000 0.682 161 G HN 0.139 nan 8.290 nan 0.000 0.522 162 F N 0.750 120.653 119.950 -0.079 0.000 2.671 162 F HA 0.850 5.234 4.527 -0.239 0.000 0.373 162 F C 0.857 176.634 175.800 -0.038 0.000 1.122 162 F CA -0.855 57.113 58.000 -0.053 0.000 1.082 162 F CB 1.436 40.403 39.000 -0.055 0.000 1.399 162 F HN 0.343 nan 8.300 nan 0.000 0.509 163 S N -0.156 115.679 115.700 0.225 0.000 2.568 163 S HA 0.741 5.060 4.470 -0.252 0.000 0.293 163 S C -1.091 173.566 174.600 0.094 0.000 1.089 163 S CA -0.841 57.425 58.200 0.111 0.000 0.945 163 S CB 1.491 64.729 63.200 0.064 0.000 1.077 163 S HN 0.837 nan 8.310 nan 0.000 0.485 164 V N 0.504 120.467 119.914 0.081 0.000 2.427 164 V HA 0.702 4.670 4.120 -0.252 0.000 0.286 164 V C -0.240 175.890 176.094 0.061 0.000 1.034 164 V CA -0.728 61.630 62.300 0.098 0.000 0.893 164 V CB 1.038 32.963 31.823 0.171 0.000 0.982 164 V HN 0.798 nan 8.190 nan 0.000 0.452 165 V N 6.853 126.820 119.914 0.088 0.000 2.585 165 V HA 0.229 4.198 4.120 -0.252 0.000 0.296 165 V C 1.471 177.626 176.094 0.101 0.000 1.035 165 V CA 0.086 62.441 62.300 0.091 0.000 1.084 165 V CB 0.711 32.619 31.823 0.143 0.000 0.953 165 V HN 1.032 nan 8.190 nan 0.000 0.483 166 R N 2.928 123.415 120.500 -0.021 0.000 2.066 166 R HA 0.013 4.201 4.340 -0.252 0.000 0.224 166 R C 1.945 178.274 176.300 0.047 0.000 1.122 166 R CA 0.958 56.991 56.100 -0.111 0.000 0.974 166 R CB -0.338 29.786 30.300 -0.293 0.000 0.871 166 R HN 0.769 nan 8.270 nan 0.000 0.435 167 E N -1.024 119.151 120.200 -0.042 0.000 2.219 167 E HA -0.150 4.049 4.350 -0.252 0.000 0.198 167 E C -0.321 176.035 176.600 -0.407 0.000 0.998 167 E CA 1.133 57.385 56.400 -0.247 0.000 0.818 167 E CB -0.122 29.321 29.700 -0.427 0.000 0.741 167 E HN 0.284 nan 8.360 nan 0.000 0.477 168 Y N -0.836 119.535 120.300 0.117 0.000 2.352 168 Y HA 0.380 4.782 4.550 -0.247 0.000 0.339 168 Y C -0.136 175.909 175.900 0.241 0.000 0.992 168 Y CA -1.194 56.992 58.100 0.144 0.000 1.100 168 Y CB 1.225 39.747 38.460 0.103 0.000 1.192 168 Y HN -0.121 nan 8.280 nan 0.000 0.458 169 C N 1.025 120.522 119.300 0.329 0.000 2.913 169 C HA 0.860 5.168 4.460 -0.252 0.000 0.322 169 C C 1.053 176.257 174.990 0.356 0.000 1.292 169 C CA -1.026 58.109 59.018 0.194 0.000 1.649 169 C CB 1.381 29.136 27.740 0.024 0.000 2.139 169 C HN 1.062 nan 8.230 nan 0.000 0.475 170 G N -0.529 108.405 108.800 0.224 0.000 2.588 170 G HA2 0.594 4.402 3.960 -0.252 0.000 0.278 170 G HA3 0.594 4.402 3.960 -0.252 0.000 0.278 170 G C -0.842 174.249 174.900 0.318 0.000 1.307 170 G CA 0.032 45.333 45.100 0.336 0.000 1.016 170 G HN 1.075 nan 8.290 nan 0.000 0.503 171 H N -4.074 115.140 119.070 0.240 0.000 2.987 171 H HA 0.551 4.955 4.556 -0.254 0.000 0.316 171 H C 0.136 175.603 175.328 0.231 0.000 1.380 171 H CA -0.727 55.441 56.048 0.200 0.000 1.160 171 H CB 0.463 30.379 29.762 0.256 0.000 1.865 171 H HN 0.833 nan 8.280 nan 0.000 0.521 172 G N 0.257 109.222 108.800 0.275 0.000 2.614 172 G HA2 0.420 4.228 3.960 -0.252 0.000 0.239 172 G HA3 0.420 4.228 3.960 -0.252 0.000 0.239 172 G C -0.595 174.469 174.900 0.273 0.000 1.240 172 G CA -0.084 45.170 45.100 0.258 0.000 0.842 172 G HN 0.856 nan 8.290 nan 0.000 0.584 173 I N 0.012 120.705 120.570 0.206 0.000 2.984 173 I HA 0.672 4.690 4.170 -0.252 0.000 0.303 173 I C 0.387 176.596 176.117 0.153 0.000 1.381 173 I CA 0.112 61.512 61.300 0.166 0.000 0.988 173 I CB 1.914 40.004 38.000 0.149 0.000 1.307 173 I HN 0.962 nan 8.210 nan 0.000 0.460 174 G N 3.591 112.471 108.800 0.133 0.000 2.483 174 G HA2 -0.018 3.791 3.960 -0.252 0.000 0.090 174 G HA3 -0.018 3.791 3.960 -0.252 0.000 0.090 174 G C -0.041 174.910 174.900 0.085 0.000 0.984 174 G CA 0.007 45.242 45.100 0.226 0.000 1.325 174 G HN 0.469 nan 8.290 nan 0.000 0.561 175 Q N 0.639 120.330 119.800 -0.181 0.000 2.172 175 Q HA 0.113 4.301 4.340 -0.252 0.000 0.200 175 Q C 1.279 177.294 176.000 0.026 0.000 0.964 175 Q CA 1.164 56.802 55.803 -0.274 0.000 0.855 175 Q CB 0.032 28.594 28.738 -0.293 0.000 0.918 175 Q HN 0.468 nan 8.270 nan 0.000 0.444 176 G N -0.410 108.360 108.800 -0.049 0.000 2.371 176 G HA2 0.251 4.060 3.960 -0.252 0.000 0.326 176 G HA3 0.251 4.060 3.960 -0.252 0.000 0.326 176 G C -0.198 174.483 174.900 -0.365 0.000 1.127 176 G CA -0.573 44.472 45.100 -0.092 0.000 0.885 176 G HN 0.002 nan 8.290 nan 0.000 0.477 177 F N 1.433 120.964 119.950 -0.698 0.000 2.075 177 F HA 0.021 4.395 4.527 -0.256 0.000 0.297 177 F C 0.905 176.417 175.800 -0.480 0.000 1.113 177 F CA 0.874 58.413 58.000 -0.769 0.000 1.218 177 F CB -0.286 38.380 39.000 -0.556 0.000 0.984 177 F HN 0.432 nan 8.300 nan 0.000 0.472 178 H N 0.331 119.483 119.070 0.138 0.000 2.725 178 H HA 0.376 4.780 4.556 -0.254 0.000 0.283 178 H C -0.560 174.840 175.328 0.119 0.000 1.110 178 H CA -0.575 55.512 56.048 0.066 0.000 1.289 178 H CB 0.460 30.166 29.762 -0.093 0.000 1.400 178 H HN 0.207 nan 8.280 nan 0.000 0.493 179 E N 1.509 121.847 120.200 0.230 0.000 2.281 179 E HA 0.282 4.480 4.350 -0.252 0.000 0.257 179 E C -0.332 176.366 176.600 0.163 0.000 0.971 179 E CA -1.069 55.432 56.400 0.169 0.000 0.839 179 E CB 1.785 31.566 29.700 0.136 0.000 1.238 179 E HN 0.494 nan 8.360 nan 0.000 0.412 180 E N 1.652 121.916 120.200 0.107 0.000 2.390 180 E HA 0.110 4.308 4.350 -0.252 0.000 0.261 180 E C -2.060 174.577 176.600 0.062 0.000 1.076 180 E CA -1.282 55.160 56.400 0.070 0.000 0.905 180 E CB 0.452 30.174 29.700 0.037 0.000 0.984 180 E HN 0.224 nan 8.360 nan 0.000 0.427 181 P HA 0.138 nan 4.420 nan 0.000 0.289 181 P C -1.222 176.075 177.300 -0.005 0.000 1.300 181 P CA -0.687 62.393 63.100 -0.034 0.000 0.828 181 P CB 0.715 32.334 31.700 -0.135 0.000 1.235 182 Q N -0.445 119.339 119.800 -0.026 0.000 2.267 182 Q HA 0.382 4.571 4.340 -0.252 0.000 0.255 182 Q C -0.796 175.144 176.000 -0.099 0.000 0.923 182 Q CA -0.521 55.274 55.803 -0.012 0.000 0.925 182 Q CB 0.907 29.631 28.738 -0.024 0.000 1.195 182 Q HN 0.125 nan 8.270 nan 0.000 0.417 183 V N 5.129 124.983 119.914 -0.100 0.000 2.277 183 V HA 0.171 4.140 4.120 -0.252 0.000 0.269 183 V C -0.441 175.437 176.094 -0.360 0.000 1.036 183 V CA -0.609 61.571 62.300 -0.200 0.000 0.821 183 V CB 0.419 32.176 31.823 -0.111 0.000 1.052 183 V HN 0.619 nan 8.190 nan 0.000 0.462 184 L N 3.973 124.987 121.223 -0.350 0.000 2.426 184 L HA 0.313 4.502 4.340 -0.252 0.000 0.271 184 L C 0.966 177.580 176.870 -0.426 0.000 1.169 184 L CA 0.511 55.081 54.840 -0.451 0.000 0.836 184 L CB 0.217 41.898 42.059 -0.629 0.000 1.112 184 L HN 0.585 nan 8.230 nan 0.000 0.465 185 H N 2.491 121.584 119.070 0.039 0.000 2.537 185 H HA 0.267 4.676 4.556 -0.245 0.000 0.295 185 H C -1.070 174.402 175.328 0.240 0.000 1.054 185 H CA -0.149 55.990 56.048 0.152 0.000 1.156 185 H CB -0.265 29.626 29.762 0.215 0.000 1.468 185 H HN 0.536 nan 8.280 nan 0.000 0.551 186 Y N -3.226 117.143 120.300 0.116 0.000 2.705 186 Y HA 0.404 4.801 4.550 -0.254 0.000 0.332 186 Y C -1.271 174.661 175.900 0.054 0.000 1.221 186 Y CA -2.140 56.015 58.100 0.091 0.000 1.059 186 Y CB 0.747 39.258 38.460 0.085 0.000 1.298 186 Y HN -0.161 nan 8.280 nan 0.000 0.459 187 D N 0.928 121.430 120.400 0.169 0.000 2.308 187 D HA 0.453 4.942 4.640 -0.252 0.000 0.251 187 D C -0.944 175.389 176.300 0.056 0.000 1.127 187 D CA 0.447 54.480 54.000 0.055 0.000 0.876 187 D CB 1.115 41.971 40.800 0.093 0.000 1.176 187 D HN 0.795 nan 8.370 nan 0.000 0.446 188 S N 1.766 117.436 115.700 -0.050 0.000 2.603 188 S HA 0.255 4.574 4.470 -0.252 0.000 0.274 188 S C 0.684 175.269 174.600 -0.025 0.000 1.168 188 S CA -0.689 57.499 58.200 -0.019 0.000 0.963 188 S CB 1.001 64.140 63.200 -0.101 0.000 1.078 188 S HN 0.402 nan 8.310 nan 0.000 0.477 189 R N 3.274 123.776 120.500 0.004 0.000 2.237 189 R HA 0.129 4.318 4.340 -0.252 0.000 0.219 189 R C 1.108 177.398 176.300 -0.016 0.000 1.080 189 R CA 1.429 57.526 56.100 -0.004 0.000 0.995 189 R CB -1.584 28.720 30.300 0.006 0.000 0.875 189 R HN 0.859 nan 8.270 nan 0.000 0.462 190 E N 0.654 120.841 120.200 -0.021 0.000 2.371 190 E HA 0.043 4.242 4.350 -0.252 0.000 0.194 190 E C -0.023 176.549 176.600 -0.047 0.000 1.012 190 E CA 0.793 57.176 56.400 -0.028 0.000 0.860 190 E CB 0.125 29.811 29.700 -0.022 0.000 0.811 190 E HN 0.427 nan 8.360 nan 0.000 0.502 191 T N 1.503 116.017 114.554 -0.068 0.000 2.799 191 T HA 0.105 4.304 4.350 -0.252 0.000 0.296 191 T C -0.066 174.593 174.700 -0.068 0.000 0.947 191 T CA 0.146 62.194 62.100 -0.087 0.000 1.141 191 T CB 0.215 69.006 68.868 -0.128 0.000 0.891 191 T HN 0.091 nan 8.240 nan 0.000 0.533 192 N N 2.917 121.577 118.700 -0.066 0.000 2.710 192 N HA 0.387 4.976 4.740 -0.252 0.000 0.244 192 N C -1.671 173.804 175.510 -0.058 0.000 1.321 192 N CA -0.248 52.770 53.050 -0.054 0.000 0.758 192 N CB 0.660 39.124 38.487 -0.038 0.000 1.284 192 N HN 0.264 nan 8.380 nan 0.000 0.530 193 V N 2.292 122.163 119.914 -0.073 0.000 2.482 193 V HA 0.373 4.342 4.120 -0.252 0.000 0.295 193 V C 0.047 176.098 176.094 -0.072 0.000 1.026 193 V CA -0.751 61.501 62.300 -0.080 0.000 0.856 193 V CB 1.708 33.459 31.823 -0.120 0.000 1.001 193 V HN 0.114 nan 8.190 nan 0.000 0.424 194 V N 5.800 125.684 119.914 -0.049 0.000 2.498 194 V HA 0.334 4.303 4.120 -0.252 0.000 0.279 194 V C 0.093 176.169 176.094 -0.030 0.000 1.048 194 V CA -0.560 61.718 62.300 -0.036 0.000 0.967 194 V CB 1.402 33.212 31.823 -0.022 0.000 0.988 194 V HN 0.544 nan 8.190 nan 0.000 0.473 195 L N 5.630 126.840 121.223 -0.021 0.000 2.416 195 L HA 0.321 4.509 4.340 -0.252 0.000 0.272 195 L C 0.404 177.286 176.870 0.020 0.000 1.161 195 L CA 0.390 55.237 54.840 0.011 0.000 0.845 195 L CB 0.976 43.063 42.059 0.046 0.000 1.119 195 L HN 0.631 nan 8.230 nan 0.000 0.464 196 K N 3.122 123.545 120.400 0.040 0.000 2.318 196 K HA 0.611 4.780 4.320 -0.252 0.000 0.249 196 K C -2.540 174.090 176.600 0.050 0.000 0.942 196 K CA -1.770 54.537 56.287 0.035 0.000 0.808 196 K CB 1.794 34.312 32.500 0.029 0.000 1.189 196 K HN 0.394 nan 8.250 nan 0.000 0.428 197 P HA 0.190 nan 4.420 nan 0.000 0.268 197 P C 0.873 178.196 177.300 0.038 0.000 1.205 197 P CA 0.990 64.107 63.100 0.028 0.000 0.771 197 P CB 0.525 32.233 31.700 0.013 0.000 0.858 198 G N 1.241 110.064 108.800 0.038 0.000 2.232 198 G HA2 -0.227 3.582 3.960 -0.252 0.000 0.226 198 G HA3 -0.227 3.582 3.960 -0.252 0.000 0.226 198 G C 0.161 175.107 174.900 0.076 0.000 0.996 198 G CA -0.342 44.786 45.100 0.046 0.000 0.626 198 G HN 0.453 nan 8.290 nan 0.000 0.509 199 M N 2.419 122.085 119.600 0.109 0.000 2.217 199 M HA 0.450 4.779 4.480 -0.252 0.000 0.354 199 M C 0.617 177.031 176.300 0.189 0.000 1.225 199 M CA 0.797 56.209 55.300 0.187 0.000 1.137 199 M CB 0.954 33.713 32.600 0.265 0.000 1.576 199 M HN 0.405 nan 8.290 nan 0.000 0.461 200 T N 1.316 115.998 114.554 0.212 0.000 2.812 200 T HA 0.805 5.004 4.350 -0.252 0.000 0.282 200 T C -0.771 174.057 174.700 0.213 0.000 0.990 200 T CA -0.737 61.416 62.100 0.088 0.000 0.960 200 T CB 0.831 69.745 68.868 0.077 0.000 0.948 200 T HN 0.585 nan 8.240 nan 0.000 0.438 201 F N -1.121 118.833 119.950 0.006 0.000 2.779 201 F HA 0.816 5.191 4.527 -0.252 0.000 0.316 201 F C -0.427 175.329 175.800 -0.073 0.000 1.164 201 F CA -1.178 56.801 58.000 -0.035 0.000 0.924 201 F CB 0.873 39.863 39.000 -0.017 0.000 1.348 201 F HN 0.722 nan 8.300 nan 0.000 0.467 202 T N -0.625 113.937 114.554 0.014 0.000 2.952 202 T HA 0.842 5.040 4.350 -0.252 0.000 0.286 202 T C -0.844 173.971 174.700 0.191 0.000 1.024 202 T CA -0.678 61.396 62.100 -0.043 0.000 1.029 202 T CB 1.690 70.400 68.868 -0.264 0.000 1.094 202 T HN 0.718 nan 8.240 nan 0.000 0.515 203 I N 1.874 122.572 120.570 0.213 0.000 2.478 203 I HA 0.373 4.391 4.170 -0.252 0.000 0.287 203 I C -0.375 175.908 176.117 0.276 0.000 1.042 203 I CA -0.659 60.851 61.300 0.350 0.000 1.067 203 I CB 1.851 40.038 38.000 0.311 0.000 1.233 203 I HN 0.934 nan 8.210 nan 0.000 0.431 204 E N 6.359 126.759 120.200 0.334 0.000 3.284 204 E HA 0.314 4.513 4.350 -0.252 0.000 0.277 204 E C -2.908 173.521 176.600 -0.285 0.000 1.218 204 E CA -1.762 54.677 56.400 0.066 0.000 0.925 204 E CB 0.837 30.651 29.700 0.189 0.000 1.409 204 E HN 0.156 nan 8.360 nan 0.000 0.388 205 P HA -0.002 nan 4.420 nan 0.000 0.264 205 P C -0.504 176.685 177.300 -0.184 0.000 1.193 205 P CA 0.379 63.118 63.100 -0.601 0.000 0.763 205 P CB 0.578 32.117 31.700 -0.268 0.000 0.810 206 M N 2.993 122.548 119.600 -0.075 0.000 2.101 206 M HA 0.336 4.665 4.480 -0.252 0.000 0.340 206 M C -0.538 175.760 176.300 -0.002 0.000 1.057 206 M CA -0.730 54.556 55.300 -0.024 0.000 0.984 206 M CB 1.608 34.209 32.600 0.001 0.000 1.560 206 M HN 0.002 nan 8.290 nan 0.000 0.435 207 V N 3.729 123.621 119.914 -0.036 0.000 2.459 207 V HA 0.456 4.424 4.120 -0.252 0.000 0.295 207 V C -0.396 175.635 176.094 -0.106 0.000 1.029 207 V CA -0.967 61.305 62.300 -0.046 0.000 0.874 207 V CB 1.710 33.496 31.823 -0.061 0.000 0.985 207 V HN 0.756 nan 8.190 nan 0.000 0.438 208 N N 2.794 121.460 118.700 -0.057 0.000 2.430 208 N HA 0.508 5.096 4.740 -0.252 0.000 0.292 208 N C 0.830 176.301 175.510 -0.065 0.000 1.051 208 N CA -0.225 52.785 53.050 -0.067 0.000 0.917 208 N CB 2.124 40.607 38.487 -0.006 0.000 1.164 208 N HN 0.710 nan 8.380 nan 0.000 0.484 209 A N 1.231 123.978 122.820 -0.121 0.000 2.066 209 A HA 0.147 4.316 4.320 -0.252 0.000 0.218 209 A C 1.256 178.988 177.584 0.247 0.000 1.157 209 A CA 1.474 53.541 52.037 0.050 0.000 0.670 209 A CB -0.433 18.567 19.000 -0.000 0.000 0.804 209 A HN 0.648 nan 8.150 nan 0.000 0.453 210 G N -0.583 108.281 108.800 0.105 0.000 3.075 210 G HA2 0.439 4.247 3.960 -0.252 0.000 0.156 210 G HA3 0.439 4.247 3.960 -0.252 0.000 0.156 210 G C -0.164 174.776 174.900 0.067 0.000 1.403 210 G CA -0.576 44.574 45.100 0.082 0.000 1.033 210 G HN 0.312 nan 8.290 nan 0.000 0.589 211 K N 0.175 120.598 120.400 0.038 0.000 2.168 211 K HA 0.203 4.371 4.320 -0.252 0.000 0.258 211 K C 1.485 178.098 176.600 0.021 0.000 1.010 211 K CA -0.101 56.202 56.287 0.025 0.000 0.929 211 K CB 1.232 33.741 32.500 0.014 0.000 0.998 211 K HN 0.520 nan 8.250 nan 0.000 0.479 212 K N 0.325 120.732 120.400 0.011 0.000 2.432 212 K HA -0.021 4.148 4.320 -0.252 0.000 0.196 212 K C -0.472 176.131 176.600 0.003 0.000 1.038 212 K CA 0.802 57.092 56.287 0.005 0.000 0.986 212 K CB 0.171 32.660 32.500 -0.018 0.000 0.782 212 K HN 0.352 nan 8.250 nan 0.000 0.485 213 E N 2.197 122.398 120.200 0.002 0.000 2.373 213 E HA 0.174 4.373 4.350 -0.252 0.000 0.267 213 E C 0.201 176.811 176.600 0.017 0.000 1.032 213 E CA -0.209 56.194 56.400 0.004 0.000 0.889 213 E CB 0.839 30.538 29.700 -0.001 0.000 0.984 213 E HN 0.394 nan 8.360 nan 0.000 0.425 214 I N -2.847 117.738 120.570 0.026 0.000 3.108 214 I HA 0.906 4.925 4.170 -0.252 0.000 0.312 214 I C -0.633 175.506 176.117 0.037 0.000 1.095 214 I CA -1.251 60.073 61.300 0.039 0.000 1.000 214 I CB 1.770 39.814 38.000 0.073 0.000 1.229 214 I HN 0.448 nan 8.210 nan 0.000 0.454 215 R N 1.447 121.972 120.500 0.040 0.000 2.673 215 R HA 0.717 4.906 4.340 -0.252 0.000 0.281 215 R C -1.020 175.309 176.300 0.050 0.000 0.991 215 R CA -0.641 55.481 56.100 0.036 0.000 0.896 215 R CB 1.081 31.395 30.300 0.024 0.000 1.201 215 R HN 0.809 nan 8.270 nan 0.000 0.457 216 T N 4.394 118.977 114.554 0.048 0.000 2.795 216 T HA 0.514 4.713 4.350 -0.252 0.000 0.282 216 T C 0.669 175.396 174.700 0.045 0.000 0.980 216 T CA -0.601 61.534 62.100 0.059 0.000 1.012 216 T CB 0.748 69.645 68.868 0.050 0.000 0.936 216 T HN 0.585 nan 8.240 nan 0.000 0.457 217 M N 2.261 121.897 119.600 0.061 0.000 2.103 217 M HA 0.256 4.585 4.480 -0.252 0.000 0.291 217 M C 1.542 177.867 176.300 0.042 0.000 1.216 217 M CA -0.119 55.212 55.300 0.052 0.000 1.132 217 M CB -0.123 32.516 32.600 0.066 0.000 1.396 217 M HN 0.544 nan 8.290 nan 0.000 0.479 218 K N 0.834 121.255 120.400 0.035 0.000 2.160 218 K HA -0.214 3.955 4.320 -0.252 0.000 0.206 218 K C 1.168 177.789 176.600 0.035 0.000 1.047 218 K CA 1.835 58.137 56.287 0.026 0.000 0.930 218 K CB -0.427 32.087 32.500 0.024 0.000 0.720 218 K HN 0.711 nan 8.250 nan 0.000 0.450 219 D N -0.312 120.127 120.400 0.066 0.000 2.350 219 D HA -0.070 4.419 4.640 -0.252 0.000 0.216 219 D C 1.266 177.636 176.300 0.117 0.000 0.968 219 D CA 1.091 55.156 54.000 0.109 0.000 0.894 219 D CB -0.242 40.645 40.800 0.144 0.000 0.909 219 D HN 0.287 nan 8.370 nan 0.000 0.520 220 G N -1.015 107.800 108.800 0.025 0.000 2.184 220 G HA2 -0.327 3.481 3.960 -0.252 0.000 0.264 220 G HA3 -0.327 3.481 3.960 -0.252 0.000 0.264 220 G C 0.625 175.348 174.900 -0.295 0.000 0.975 220 G CA 0.527 45.536 45.100 -0.151 0.000 0.642 220 G HN 0.443 nan 8.290 nan 0.000 0.536 221 W N -0.519 120.841 121.300 0.099 0.000 4.011 221 W HA 0.302 4.811 4.660 -0.252 0.000 0.213 221 W C 1.142 177.795 176.519 0.224 0.000 1.060 221 W CA 0.549 57.993 57.345 0.165 0.000 1.775 221 W CB 0.068 29.631 29.460 0.171 0.000 0.793 221 W HN 0.136 nan 8.180 nan 0.000 0.863 222 T N 2.931 117.722 114.554 0.395 0.000 2.829 222 T HA 0.254 4.453 4.350 -0.252 0.000 0.293 222 T C -0.103 174.694 174.700 0.161 0.000 0.970 222 T CA 0.323 62.574 62.100 0.250 0.000 1.168 222 T CB 0.654 69.625 68.868 0.171 0.000 0.911 222 T HN -0.336 nan 8.240 nan 0.000 0.535 223 V N 4.975 124.947 119.914 0.096 0.000 2.513 223 V HA 0.494 4.463 4.120 -0.252 0.000 0.299 223 V C 0.169 176.270 176.094 0.011 0.000 1.035 223 V CA -0.763 61.564 62.300 0.045 0.000 0.889 223 V CB 1.849 33.658 31.823 -0.024 0.000 0.988 223 V HN 0.761 nan 8.190 nan 0.000 0.440 224 K N 1.309 121.723 120.400 0.023 0.000 2.400 224 K HA 0.623 4.792 4.320 -0.252 0.000 0.246 224 K C -0.245 176.363 176.600 0.013 0.000 0.995 224 K CA -0.779 55.515 56.287 0.011 0.000 0.840 224 K CB 2.087 34.597 32.500 0.017 0.000 1.293 224 K HN 0.794 nan 8.250 nan 0.000 0.445 225 T N -1.049 113.508 114.554 0.004 0.000 2.918 225 T HA 0.148 4.346 4.350 -0.252 0.000 0.302 225 T C 1.324 176.030 174.700 0.011 0.000 1.045 225 T CA -0.170 61.935 62.100 0.007 0.000 1.114 225 T CB 1.199 70.067 68.868 0.000 0.000 0.965 225 T HN 0.681 nan 8.240 nan 0.000 0.540 226 K N 1.551 121.958 120.400 0.012 0.000 2.097 226 K HA -0.079 4.090 4.320 -0.252 0.000 0.205 226 K C 1.576 178.181 176.600 0.009 0.000 1.050 226 K CA 1.627 57.920 56.287 0.011 0.000 0.938 226 K CB -1.088 31.417 32.500 0.009 0.000 0.718 226 K HN 0.961 nan 8.250 nan 0.000 0.442 227 D N -1.302 119.104 120.400 0.009 0.000 2.328 227 D HA -0.008 4.480 4.640 -0.252 0.000 0.226 227 D C 0.673 176.979 176.300 0.009 0.000 1.066 227 D CA 0.571 54.577 54.000 0.010 0.000 0.861 227 D CB 0.067 40.875 40.800 0.012 0.000 0.912 227 D HN 0.209 nan 8.370 nan 0.000 0.521 228 R N -0.368 120.137 120.500 0.007 0.000 3.953 228 R HA -0.224 3.964 4.340 -0.252 0.000 0.340 228 R C 0.168 176.470 176.300 0.003 0.000 1.195 228 R CA 0.975 57.078 56.100 0.005 0.000 0.929 228 R CB -3.144 27.160 30.300 0.006 0.000 1.402 228 R HN 0.739 nan 8.270 nan 0.000 0.540 229 S N -0.366 115.337 115.700 0.004 0.000 2.624 229 S HA 0.629 4.948 4.470 -0.252 0.000 0.263 229 S C 0.978 175.569 174.600 -0.016 0.000 1.287 229 S CA -0.529 57.672 58.200 0.002 0.000 0.990 229 S CB 0.957 64.166 63.200 0.015 0.000 0.950 229 S HN 0.500 nan 8.310 nan 0.000 0.561 230 L N 1.535 122.740 121.223 -0.028 0.000 2.467 230 L HA 0.389 4.577 4.340 -0.252 0.000 0.270 230 L C 0.696 177.517 176.870 -0.083 0.000 1.205 230 L CA -0.132 54.676 54.840 -0.053 0.000 0.828 230 L CB 1.046 43.066 42.059 -0.065 0.000 1.101 230 L HN 0.818 nan 8.230 nan 0.000 0.479 231 S N 1.117 116.765 115.700 -0.086 0.000 2.548 231 S HA 0.867 5.185 4.470 -0.252 0.000 0.286 231 S C -0.985 173.545 174.600 -0.117 0.000 1.098 231 S CA -0.358 57.780 58.200 -0.103 0.000 0.930 231 S CB 1.808 64.963 63.200 -0.075 0.000 1.070 231 S HN 0.732 nan 8.310 nan 0.000 0.480 232 A N 2.629 125.369 122.820 -0.134 0.000 2.515 232 A HA 0.888 5.057 4.320 -0.252 0.000 0.296 232 A C -1.028 176.485 177.584 -0.117 0.000 1.094 232 A CA -0.613 51.341 52.037 -0.137 0.000 0.718 232 A CB 1.946 20.868 19.000 -0.130 0.000 1.307 232 A HN 0.827 nan 8.150 nan 0.000 0.408 233 Q N -0.048 119.650 119.800 -0.170 0.000 2.472 233 Q HA 0.643 4.832 4.340 -0.252 0.000 0.281 233 Q C -2.337 173.512 176.000 -0.252 0.000 0.997 233 Q CA -0.496 55.232 55.803 -0.124 0.000 0.828 233 Q CB 1.838 30.508 28.738 -0.113 0.000 1.443 233 Q HN 0.734 nan 8.270 nan 0.000 0.390 234 Y N 0.102 120.329 120.300 -0.123 0.000 2.553 234 Y HA 0.536 4.921 4.550 -0.276 0.000 0.347 234 Y C -0.796 175.026 175.900 -0.130 0.000 1.019 234 Y CA -0.665 57.342 58.100 -0.155 0.000 1.032 234 Y CB 2.532 40.871 38.460 -0.203 0.000 1.284 234 Y HN 0.696 nan 8.280 nan 0.000 0.466 235 E N 1.380 121.572 120.200 -0.013 0.000 2.352 235 E HA 0.437 4.636 4.350 -0.252 0.000 0.280 235 E C -2.047 174.469 176.600 -0.140 0.000 0.930 235 E CA -0.681 55.713 56.400 -0.010 0.000 0.765 235 E CB 1.560 31.291 29.700 0.052 0.000 1.219 235 E HN 0.699 nan 8.360 nan 0.000 0.434 236 H N 1.035 120.160 119.070 0.092 0.000 2.821 236 H HA 0.438 4.849 4.556 -0.242 0.000 0.373 236 H C -0.954 174.371 175.328 -0.004 0.000 1.165 236 H CA -0.514 55.565 56.048 0.051 0.000 1.154 236 H CB 2.371 32.163 29.762 0.050 0.000 1.765 236 H HN 0.447 nan 8.280 nan 0.000 0.549 237 T N 3.889 118.528 114.554 0.142 0.000 2.824 237 T HA 0.575 4.774 4.350 -0.252 0.000 0.280 237 T C 0.559 175.206 174.700 -0.088 0.000 0.995 237 T CA -0.650 61.447 62.100 -0.006 0.000 1.009 237 T CB 0.506 69.379 68.868 0.008 0.000 0.955 237 T HN 0.491 nan 8.240 nan 0.000 0.452 238 I N -0.384 120.055 120.570 -0.218 0.000 3.095 238 I HA 0.877 4.895 4.170 -0.252 0.000 0.310 238 I C -1.458 174.477 176.117 -0.303 0.000 1.196 238 I CA -1.331 59.810 61.300 -0.264 0.000 0.985 238 I CB 2.157 39.955 38.000 -0.337 0.000 1.250 238 I HN 0.423 nan 8.210 nan 0.000 0.446 239 V N 4.015 123.802 119.914 -0.213 0.000 2.540 239 V HA 0.501 4.470 4.120 -0.252 0.000 0.302 239 V C -0.396 175.626 176.094 -0.121 0.000 1.035 239 V CA -0.481 61.730 62.300 -0.147 0.000 0.873 239 V CB 1.992 33.768 31.823 -0.079 0.000 0.992 239 V HN 0.601 nan 8.190 nan 0.000 0.428 240 V N 6.851 126.729 119.914 -0.061 0.000 2.508 240 V HA 0.366 4.335 4.120 -0.252 0.000 0.281 240 V C 0.894 176.982 176.094 -0.010 0.000 1.041 240 V CA 0.604 62.898 62.300 -0.010 0.000 1.016 240 V CB 1.149 33.017 31.823 0.075 0.000 0.984 240 V HN 1.107 nan 8.190 nan 0.000 0.478 241 T N 0.259 114.802 114.554 -0.018 0.000 2.889 241 T HA 0.289 4.487 4.350 -0.252 0.000 0.278 241 T C 0.790 175.485 174.700 -0.008 0.000 0.995 241 T CA -0.630 61.461 62.100 -0.014 0.000 0.966 241 T CB 1.235 70.093 68.868 -0.017 0.000 1.237 241 T HN 0.508 nan 8.240 nan 0.000 0.591 242 D N 0.896 121.293 120.400 -0.005 0.000 2.264 242 D HA -0.057 4.432 4.640 -0.252 0.000 0.208 242 D C 0.898 177.197 176.300 -0.002 0.000 0.966 242 D CA 1.352 55.351 54.000 -0.003 0.000 0.864 242 D CB -0.061 40.739 40.800 -0.001 0.000 0.933 242 D HN 0.753 nan 8.370 nan 0.000 0.499 243 N N -1.299 117.403 118.700 0.005 0.000 2.307 243 N HA 0.268 4.857 4.740 -0.252 0.000 0.248 243 N C 0.441 175.978 175.510 0.046 0.000 1.322 243 N CA 0.018 53.081 53.050 0.021 0.000 0.861 243 N CB 1.155 39.666 38.487 0.039 0.000 1.303 243 N HN 0.072 nan 8.380 nan 0.000 0.498 244 G N -0.577 108.225 108.800 0.003 0.000 2.600 244 G HA2 0.325 4.134 3.960 -0.252 0.000 0.103 244 G HA3 0.325 4.134 3.960 -0.252 0.000 0.103 244 G C -1.683 173.209 174.900 -0.013 0.000 1.090 244 G CA -0.103 45.009 45.100 0.021 0.000 1.090 244 G HN 0.860 nan 8.290 nan 0.000 0.500 245 C N -0.639 118.665 119.300 0.008 0.000 3.241 245 C HA 0.904 5.212 4.460 -0.252 0.000 0.312 245 C C -1.056 173.900 174.990 -0.057 0.000 1.350 245 C CA -0.400 58.594 59.018 -0.041 0.000 1.415 245 C CB 1.350 29.051 27.740 -0.065 0.000 1.770 245 C HN 1.125 nan 8.230 nan 0.000 0.466 246 E N 1.475 121.622 120.200 -0.088 0.000 2.246 246 E HA 0.575 4.774 4.350 -0.252 0.000 0.266 246 E C -1.310 175.211 176.600 -0.133 0.000 0.880 246 E CA -0.574 55.767 56.400 -0.098 0.000 0.762 246 E CB 1.413 31.065 29.700 -0.080 0.000 1.180 246 E HN 0.743 nan 8.360 nan 0.000 0.416 247 I N 6.603 127.078 120.570 -0.158 0.000 2.308 247 I HA 0.052 4.071 4.170 -0.252 0.000 0.293 247 I C 1.061 177.066 176.117 -0.187 0.000 1.078 247 I CA -0.050 61.121 61.300 -0.216 0.000 1.292 247 I CB 0.683 38.486 38.000 -0.328 0.000 1.423 247 I HN 0.653 nan 8.210 nan 0.000 0.493 248 L N 4.569 125.710 121.223 -0.137 0.000 2.395 248 L HA -0.045 4.143 4.340 -0.252 0.000 0.218 248 L C 1.706 178.544 176.870 -0.054 0.000 1.130 248 L CA 0.781 55.570 54.840 -0.085 0.000 0.826 248 L CB -0.473 41.551 42.059 -0.058 0.000 0.941 248 L HN 0.705 nan 8.230 nan 0.000 0.451 249 T N -2.610 111.914 114.554 -0.050 0.000 3.243 249 T HA 0.284 4.483 4.350 -0.252 0.000 0.264 249 T C 0.153 174.867 174.700 0.022 0.000 1.000 249 T CA -0.396 61.744 62.100 0.067 0.000 0.901 249 T CB -0.227 68.803 68.868 0.271 0.000 1.083 249 T HN -0.072 nan 8.240 nan 0.000 0.559 250 L N 2.550 123.676 121.223 -0.162 0.000 2.490 250 L HA 0.315 4.503 4.340 -0.252 0.000 0.274 250 L C 0.448 177.333 176.870 0.025 0.000 1.201 250 L CA 0.460 55.215 54.840 -0.141 0.000 0.869 250 L CB 0.339 42.295 42.059 -0.171 0.000 1.123 250 L HN 0.269 nan 8.230 nan 0.000 0.484 251 R N 2.628 123.185 120.500 0.095 0.000 2.875 251 R HA 0.316 4.505 4.340 -0.252 0.000 0.251 251 R C 0.891 177.225 176.300 0.055 0.000 1.123 251 R CA -0.613 55.538 56.100 0.085 0.000 1.064 251 R CB 0.927 31.291 30.300 0.106 0.000 1.205 251 R HN 0.640 nan 8.270 nan 0.000 0.503 252 K N 0.241 120.667 120.400 0.044 0.000 2.211 252 K HA -0.126 4.042 4.320 -0.252 0.000 0.203 252 K C 0.645 177.266 176.600 0.035 0.000 1.050 252 K CA 1.878 58.183 56.287 0.030 0.000 0.945 252 K CB 0.006 32.520 32.500 0.024 0.000 0.732 252 K HN 0.596 nan 8.250 nan 0.000 0.451 253 D N 0.609 121.037 120.400 0.047 0.000 2.340 253 D HA -0.052 4.437 4.640 -0.252 0.000 0.220 253 D C -0.245 176.101 176.300 0.077 0.000 1.039 253 D CA 0.020 54.049 54.000 0.048 0.000 0.866 253 D CB -0.228 40.593 40.800 0.034 0.000 0.913 253 D HN 0.129 nan 8.370 nan 0.000 0.523 254 D N 1.200 121.662 120.400 0.104 0.000 2.399 254 D HA 0.023 4.512 4.640 -0.252 0.000 0.241 254 D C 1.056 177.418 176.300 0.105 0.000 1.133 254 D CA 0.641 54.743 54.000 0.171 0.000 0.890 254 D CB 1.539 42.433 40.800 0.157 0.000 1.201 254 D HN 0.174 nan 8.370 nan 0.000 0.432 255 T N -0.495 114.149 114.554 0.150 0.000 3.182 255 T HA 0.313 4.512 4.350 -0.252 0.000 0.277 255 T C 0.657 175.290 174.700 -0.111 0.000 1.013 255 T CA -0.437 61.688 62.100 0.041 0.000 0.900 255 T CB -0.029 68.897 68.868 0.096 0.000 1.098 255 T HN 0.270 nan 8.240 nan 0.000 0.543 256 I N 2.563 122.962 120.570 -0.285 0.000 2.607 256 I HA 0.526 4.545 4.170 -0.252 0.000 0.305 256 I C -2.339 173.625 176.117 -0.255 0.000 0.995 256 I CA -2.991 58.048 61.300 -0.434 0.000 1.148 256 I CB 2.303 39.731 38.000 -0.953 0.000 1.323 256 I HN -0.026 nan 8.210 nan 0.000 0.461 257 P HA 0.200 nan 4.420 nan 0.000 0.276 257 P C -0.156 177.047 177.300 -0.161 0.000 1.244 257 P CA -0.348 62.662 63.100 -0.149 0.000 0.801 257 P CB 1.052 32.678 31.700 -0.123 0.000 1.006 258 A N 2.545 125.287 122.820 -0.130 0.000 1.933 258 A HA -0.012 4.157 4.320 -0.252 0.000 0.218 258 A C 1.128 178.641 177.584 -0.118 0.000 1.175 258 A CA 1.208 53.166 52.037 -0.132 0.000 0.628 258 A CB -0.590 18.349 19.000 -0.103 0.000 0.814 258 A HN 0.516 nan 8.150 nan 0.000 0.444 259 I N 0.460 120.973 120.570 -0.094 0.000 2.406 259 I HA 0.382 4.400 4.170 -0.252 0.000 0.290 259 I C -1.180 174.897 176.117 -0.066 0.000 0.999 259 I CA -0.333 60.924 61.300 -0.072 0.000 1.124 259 I CB 1.609 39.576 38.000 -0.055 0.000 1.289 259 I HN 0.075 nan 8.210 nan 0.000 0.441 260 I N 5.091 125.637 120.570 -0.041 0.000 2.355 260 I HA 0.270 4.289 4.170 -0.252 0.000 0.288 260 I C -0.101 176.051 176.117 0.058 0.000 0.999 260 I CA -0.216 61.070 61.300 -0.023 0.000 1.163 260 I CB 1.593 39.587 38.000 -0.010 0.000 1.316 260 I HN 0.465 nan 8.210 nan 0.000 0.454 261 S N 4.770 120.470 115.700 -0.000 0.000 2.437 261 S HA 0.424 4.743 4.470 -0.252 0.000 0.305 261 S C -0.421 174.162 174.600 -0.027 0.000 1.109 261 S CA -0.675 57.552 58.200 0.045 0.000 1.099 261 S CB 0.750 63.953 63.200 0.004 0.000 1.004 261 S HN 0.453 nan 8.310 nan 0.000 0.475 262 H N 2.267 121.323 119.070 -0.023 0.000 2.741 262 H HA 0.113 4.518 4.556 -0.253 0.000 0.282 262 H C 0.203 175.523 175.328 -0.015 0.000 1.122 262 H CA -0.272 55.766 56.048 -0.018 0.000 1.293 262 H CB 0.913 30.668 29.762 -0.012 0.000 1.415 262 H HN 0.675 nan 8.280 nan 0.000 0.472 263 D N 2.493 122.907 120.400 0.023 0.000 2.309 263 D HA -0.167 4.322 4.640 -0.252 0.000 0.212 263 D C 1.894 178.212 176.300 0.030 0.000 0.968 263 D CA 0.838 54.846 54.000 0.015 0.000 0.882 263 D CB 0.425 41.216 40.800 -0.015 0.000 0.918 263 D HN 0.687 nan 8.370 nan 0.000 0.503 264 E N 0.114 120.345 120.200 0.051 0.000 2.418 264 E HA -0.094 4.105 4.350 -0.252 0.000 0.197 264 E C 0.993 177.619 176.600 0.045 0.000 1.026 264 E CA 0.059 56.487 56.400 0.046 0.000 0.862 264 E CB -0.280 29.454 29.700 0.056 0.000 0.799 264 E HN 0.356 nan 8.360 nan 0.000 0.518 265 L N 0.000 121.256 121.223 0.056 0.000 2.949 265 L HA 0.000 4.189 4.340 -0.252 0.000 0.249 265 L CA 0.000 54.862 54.840 0.037 0.000 0.813 265 L CB 0.000 42.082 42.059 0.039 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502