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 2dbr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKPKVFITRE IPEVGIKMLE DEFEVEVWGD EKEIPREILL KKVKEVDALV DATA SEQUENCE TMLSERIDKE VFENAPKLRI VANYAVGYDN IDIEEATKRG IYVTNTPDVL DATA SEQUENCE TDATADLAFA LLLATARHVV KGDRFVRSGE WKKRGVAWHP KWFLGYDVYG DATA SEQUENCE KTIGIIGLGR IGQAIAKRAK GFNMRILYYS RTRKEEVERE LNAEFKPLED DATA SEQUENCE LLRESDFVVL AVPLTRETYH LINEERLKLM KKTAILINIA RGKVVDTNAL DATA SEQUENCE VKALKEGWIA GAGLDVFEEE PYYNEELFKL DNVVLTPHIG SASFGAREGM DATA SEQUENCE AELVAKNLIA FKRGEIPPTL VNREVIKIRK PGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 1.402 121.730 120.400 -0.120 0.000 2.063 2 K HA 0.290 4.612 4.320 0.004 0.000 0.204 2 K C -1.479 175.016 176.600 -0.175 0.000 1.039 2 K CA 0.845 57.060 56.287 -0.119 0.000 0.957 2 K CB -0.895 31.542 32.500 -0.104 0.000 0.764 2 K HN 0.459 nan 8.250 nan 0.000 0.447 3 P HA 0.001 nan 4.420 nan 0.000 0.264 3 P C -0.868 176.336 177.300 -0.159 0.000 1.193 3 P CA 0.542 63.360 63.100 -0.470 0.000 0.763 3 P CB 0.400 31.523 31.700 -0.961 0.000 0.810 4 K N 1.859 122.210 120.400 -0.082 0.000 2.183 4 K HA 0.501 4.823 4.320 0.004 0.000 0.274 4 K C -0.521 176.172 176.600 0.155 0.000 1.009 4 K CA -0.917 55.415 56.287 0.075 0.000 0.888 4 K CB 1.840 34.355 32.500 0.025 0.000 1.078 4 K HN 0.228 nan 8.250 nan 0.000 0.459 5 V N 5.117 125.155 119.914 0.207 0.000 2.638 5 V HA 0.488 4.610 4.120 0.004 0.000 0.306 5 V C -1.710 174.486 176.094 0.170 0.000 1.052 5 V CA -0.832 61.549 62.300 0.134 0.000 0.885 5 V CB 1.213 32.996 31.823 -0.067 0.000 0.999 5 V HN 0.662 nan 8.190 nan 0.000 0.424 6 F N 7.095 127.046 119.950 0.002 0.000 2.443 6 F HA 0.718 5.247 4.527 0.004 0.000 0.335 6 F C -0.351 175.445 175.800 -0.007 0.000 1.104 6 F CA -1.103 56.903 58.000 0.010 0.000 1.013 6 F CB 1.459 40.469 39.000 0.017 0.000 1.136 6 F HN 0.409 nan 8.300 nan 0.000 0.470 7 I N 5.504 125.687 120.570 -0.645 0.000 2.389 7 I HA 0.138 4.310 4.170 0.004 0.000 0.288 7 I C 0.967 176.634 176.117 -0.751 0.000 0.999 7 I CA -0.374 60.625 61.300 -0.501 0.000 1.129 7 I CB 2.172 39.979 38.000 -0.323 0.000 1.288 7 I HN 0.770 nan 8.210 nan 0.000 0.444 8 T N 2.252 116.526 114.554 -0.466 0.000 3.007 8 T HA -0.018 4.334 4.350 0.004 0.000 0.270 8 T C 0.825 175.465 174.700 -0.100 0.000 1.107 8 T CA 0.861 62.779 62.100 -0.304 0.000 1.118 8 T CB 0.037 68.824 68.868 -0.135 0.000 0.889 8 T HN 0.503 nan 8.240 nan 0.000 0.506 9 R N 0.247 120.677 120.500 -0.117 0.000 2.764 9 R HA 0.419 4.761 4.340 0.004 0.000 0.270 9 R C -1.666 174.562 176.300 -0.120 0.000 1.014 9 R CA -0.752 55.333 56.100 -0.025 0.000 0.904 9 R CB 1.244 31.539 30.300 -0.009 0.000 1.236 9 R HN 0.227 nan 8.270 nan 0.000 0.466 10 E N 3.727 123.876 120.200 -0.085 0.000 1.881 10 E HA 0.087 4.439 4.350 0.004 0.000 0.264 10 E C 0.188 176.688 176.600 -0.166 0.000 1.243 10 E CA -0.372 55.958 56.400 -0.117 0.000 0.965 10 E CB 0.051 29.706 29.700 -0.075 0.000 1.055 10 E HN 0.388 nan 8.360 nan 0.000 0.412 11 I N 1.713 122.121 120.570 -0.270 0.000 2.886 11 I HA 0.436 4.609 4.170 0.004 0.000 0.299 11 I C -2.322 173.690 176.117 -0.175 0.000 1.044 11 I CA -2.819 58.253 61.300 -0.380 0.000 1.310 11 I CB -0.549 37.033 38.000 -0.696 0.000 1.441 11 I HN 0.249 nan 8.210 nan 0.000 0.578 12 P HA -0.047 nan 4.420 nan 0.000 0.261 12 P C 0.516 177.803 177.300 -0.023 0.000 1.165 12 P CA 0.516 63.612 63.100 -0.006 0.000 0.759 12 P CB 0.407 32.144 31.700 0.061 0.000 0.772 13 E N 3.403 123.596 120.200 -0.011 0.000 2.219 13 E HA -0.185 4.168 4.350 0.004 0.000 0.198 13 E C 1.607 178.205 176.600 -0.003 0.000 0.998 13 E CA 1.106 57.498 56.400 -0.013 0.000 0.818 13 E CB -0.740 28.957 29.700 -0.004 0.000 0.741 13 E HN 0.238 nan 8.360 nan 0.000 0.477 14 V N -0.386 119.535 119.914 0.012 0.000 2.469 14 V HA -0.195 3.927 4.120 0.004 0.000 0.251 14 V C 1.902 178.005 176.094 0.015 0.000 1.064 14 V CA 2.438 64.749 62.300 0.020 0.000 1.066 14 V CB -0.718 31.125 31.823 0.033 0.000 0.667 14 V HN 0.444 nan 8.190 nan 0.000 0.461 15 G N -0.035 108.767 108.800 0.004 0.000 2.394 15 G HA2 -0.147 3.815 3.960 0.004 0.000 0.214 15 G HA3 -0.147 3.815 3.960 0.004 0.000 0.214 15 G C 1.479 176.364 174.900 -0.025 0.000 1.176 15 G CA 0.988 46.083 45.100 -0.008 0.000 0.786 15 G HN 0.454 nan 8.290 nan 0.000 0.533 16 I N 1.010 121.558 120.570 -0.037 0.000 2.127 16 I HA -0.159 4.013 4.170 0.004 0.000 0.241 16 I C 2.609 178.726 176.117 -0.001 0.000 1.075 16 I CA 1.424 62.705 61.300 -0.032 0.000 1.334 16 I CB -1.015 36.965 38.000 -0.033 0.000 1.040 16 I HN 0.105 nan 8.210 nan 0.000 0.405 17 K N 0.830 121.234 120.400 0.007 0.000 2.044 17 K HA -0.147 4.175 4.320 0.004 0.000 0.210 17 K C 2.162 178.783 176.600 0.035 0.000 1.049 17 K CA 1.686 57.986 56.287 0.021 0.000 0.927 17 K CB -0.311 32.200 32.500 0.019 0.000 0.713 17 K HN 0.204 nan 8.250 nan 0.000 0.443 18 M N -0.211 119.409 119.600 0.033 0.000 2.446 18 M HA -0.128 4.354 4.480 0.004 0.000 0.263 18 M C 1.360 177.706 176.300 0.077 0.000 1.066 18 M CA 1.160 56.490 55.300 0.050 0.000 1.087 18 M CB 0.012 32.638 32.600 0.043 0.000 1.406 18 M HN 0.123 nan 8.290 nan 0.000 0.459 19 L N -0.941 120.321 121.223 0.065 0.000 2.515 19 L HA -0.009 4.333 4.340 0.004 0.000 0.223 19 L C 2.269 179.246 176.870 0.178 0.000 1.079 19 L CA 0.164 55.075 54.840 0.118 0.000 0.857 19 L CB -0.497 41.546 42.059 -0.026 0.000 1.050 19 L HN 0.332 nan 8.230 nan 0.000 0.476 20 E N 1.359 121.623 120.200 0.107 0.000 2.086 20 E HA -0.316 4.036 4.350 0.004 0.000 0.200 20 E C 1.325 177.990 176.600 0.108 0.000 1.012 20 E CA 1.916 58.376 56.400 0.099 0.000 0.812 20 E CB -0.564 29.172 29.700 0.060 0.000 0.743 20 E HN 0.604 nan 8.360 nan 0.000 0.453 21 D N 0.979 121.439 120.400 0.099 0.000 2.178 21 D HA -0.189 4.453 4.640 0.004 0.000 0.202 21 D C 1.601 177.949 176.300 0.080 0.000 0.974 21 D CA 1.053 55.100 54.000 0.077 0.000 0.841 21 D CB -0.231 40.607 40.800 0.063 0.000 0.953 21 D HN 0.373 nan 8.370 nan 0.000 0.478 22 E N -0.957 119.330 120.200 0.144 0.000 2.415 22 E HA 0.142 4.494 4.350 0.004 0.000 0.197 22 E C -0.034 176.530 176.600 -0.059 0.000 1.007 22 E CA 0.116 56.565 56.400 0.082 0.000 0.890 22 E CB 0.519 30.331 29.700 0.186 0.000 0.891 22 E HN 0.270 nan 8.360 nan 0.000 0.496 23 F N 0.342 120.317 119.950 0.043 0.000 2.620 23 F HA 0.252 4.781 4.527 0.004 0.000 0.320 23 F C 0.192 176.001 175.800 0.016 0.000 1.069 23 F CA -1.163 56.852 58.000 0.026 0.000 0.953 23 F CB 1.515 40.538 39.000 0.037 0.000 1.322 23 F HN -0.301 nan 8.300 nan 0.000 0.479 24 E N 1.828 122.160 120.200 0.219 0.000 2.079 24 E HA 0.439 4.791 4.350 0.004 0.000 0.252 24 E C -1.527 175.166 176.600 0.154 0.000 0.992 24 E CA -0.253 56.226 56.400 0.132 0.000 0.829 24 E CB 0.590 30.334 29.700 0.074 0.000 1.158 24 E HN 0.411 nan 8.360 nan 0.000 0.435 25 V N 3.970 123.966 119.914 0.136 0.000 2.530 25 V HA 0.189 4.311 4.120 0.004 0.000 0.282 25 V C 0.281 176.433 176.094 0.096 0.000 1.048 25 V CA -0.065 62.293 62.300 0.097 0.000 0.997 25 V CB 1.172 33.020 31.823 0.043 0.000 0.987 25 V HN 0.661 nan 8.190 nan 0.000 0.477 26 E N 3.479 123.762 120.200 0.138 0.000 2.238 26 E HA 0.713 5.065 4.350 0.004 0.000 0.267 26 E C -1.855 174.788 176.600 0.073 0.000 0.887 26 E CA -0.582 55.936 56.400 0.196 0.000 0.769 26 E CB 2.312 32.238 29.700 0.376 0.000 1.187 26 E HN 0.470 nan 8.360 nan 0.000 0.416 27 V N 4.069 123.993 119.914 0.017 0.000 2.577 27 V HA 0.244 4.366 4.120 0.004 0.000 0.303 27 V C -0.421 175.652 176.094 -0.036 0.000 1.042 27 V CA -1.019 61.188 62.300 -0.156 0.000 0.872 27 V CB 1.556 33.305 31.823 -0.122 0.000 0.998 27 V HN 0.745 nan 8.190 nan 0.000 0.423 28 W N 4.030 125.133 121.300 -0.328 0.000 2.264 28 W HA 0.239 4.901 4.660 0.003 0.000 0.331 28 W C 0.858 177.337 176.519 -0.066 0.000 1.364 28 W CA 0.671 57.969 57.345 -0.078 0.000 1.253 28 W CB 1.232 30.647 29.460 -0.075 0.000 1.215 28 W HN 0.819 nan 8.180 nan 0.000 0.561 29 G N 3.491 111.951 108.800 -0.566 0.000 2.796 29 G HA2 -0.136 3.826 3.960 0.004 0.000 0.210 29 G HA3 -0.136 3.826 3.960 0.004 0.000 0.210 29 G C 0.288 174.906 174.900 -0.470 0.000 1.146 29 G CA -0.173 44.664 45.100 -0.438 0.000 0.779 29 G HN 0.614 nan 8.290 nan 0.000 0.535 30 D N 0.534 120.451 120.400 -0.805 0.000 2.344 30 D HA 0.045 4.687 4.640 0.004 0.000 0.244 30 D C 1.375 177.636 176.300 -0.066 0.000 1.134 30 D CA -0.084 53.700 54.000 -0.360 0.000 0.930 30 D CB 1.385 42.026 40.800 -0.266 0.000 1.175 30 D HN 0.417 nan 8.370 nan 0.000 0.437 31 E N 1.776 121.984 120.200 0.013 0.000 2.158 31 E HA -0.060 4.292 4.350 0.004 0.000 0.191 31 E C 0.538 177.214 176.600 0.128 0.000 0.982 31 E CA 0.341 56.778 56.400 0.062 0.000 0.823 31 E CB 0.225 29.945 29.700 0.034 0.000 0.766 31 E HN 0.172 nan 8.360 nan 0.000 0.468 32 K N 1.303 121.800 120.400 0.162 0.000 2.219 32 K HA 0.036 4.358 4.320 0.004 0.000 0.258 32 K C -0.391 176.347 176.600 0.230 0.000 1.008 32 K CA -0.394 55.993 56.287 0.168 0.000 0.928 32 K CB 0.714 33.304 32.500 0.149 0.000 0.983 32 K HN -0.113 nan 8.250 nan 0.000 0.484 33 E N 1.412 121.687 120.200 0.125 0.000 2.492 33 E HA -0.101 4.251 4.350 0.004 0.000 0.266 33 E C -0.181 176.402 176.600 -0.028 0.000 1.047 33 E CA 0.392 56.820 56.400 0.047 0.000 0.968 33 E CB 0.277 29.982 29.700 0.008 0.000 0.960 33 E HN 0.403 nan 8.360 nan 0.000 0.452 34 I N 3.181 123.559 120.570 -0.319 0.000 2.471 34 I HA 0.149 4.322 4.170 0.004 0.000 0.286 34 I C -2.046 173.815 176.117 -0.425 0.000 1.079 34 I CA -2.076 58.745 61.300 -0.799 0.000 1.398 34 I CB 0.833 38.083 38.000 -1.250 0.000 1.403 34 I HN 0.343 nan 8.210 nan 0.000 0.530 35 P HA 0.009 nan 4.420 nan 0.000 0.267 35 P C 0.043 177.236 177.300 -0.177 0.000 1.201 35 P CA -0.046 62.955 63.100 -0.164 0.000 0.775 35 P CB 0.539 32.190 31.700 -0.082 0.000 0.854 36 R N 2.241 122.676 120.500 -0.109 0.000 2.083 36 R HA -0.201 4.141 4.340 0.004 0.000 0.237 36 R C 1.570 177.812 176.300 -0.098 0.000 1.137 36 R CA 2.064 58.106 56.100 -0.097 0.000 0.951 36 R CB -0.744 29.518 30.300 -0.063 0.000 0.851 36 R HN 0.507 nan 8.270 nan 0.000 0.434 37 E N 0.217 120.371 120.200 -0.077 0.000 2.000 37 E HA -0.180 4.172 4.350 0.004 0.000 0.199 37 E C 2.013 178.560 176.600 -0.088 0.000 1.011 37 E CA 1.931 58.292 56.400 -0.064 0.000 0.836 37 E CB -0.578 29.100 29.700 -0.037 0.000 0.778 37 E HN 0.291 nan 8.360 nan 0.000 0.462 38 I N 0.475 120.987 120.570 -0.096 0.000 2.229 38 I HA -0.297 3.875 4.170 0.004 0.000 0.250 38 I C 2.358 178.364 176.117 -0.184 0.000 1.096 38 I CA 0.930 62.160 61.300 -0.116 0.000 1.358 38 I CB -0.383 37.541 38.000 -0.128 0.000 1.047 38 I HN 0.120 nan 8.210 nan 0.000 0.422 39 L N 0.597 121.692 121.223 -0.213 0.000 2.156 39 L HA -0.087 4.255 4.340 0.004 0.000 0.208 39 L C 2.126 178.901 176.870 -0.159 0.000 1.095 39 L CA 1.653 56.377 54.840 -0.195 0.000 0.770 39 L CB -0.298 41.658 42.059 -0.172 0.000 0.914 39 L HN 0.139 nan 8.230 nan 0.000 0.439 40 L N -0.572 120.574 121.223 -0.127 0.000 2.478 40 L HA -0.077 4.265 4.340 0.004 0.000 0.223 40 L C 2.361 179.172 176.870 -0.099 0.000 1.140 40 L CA 0.855 55.634 54.840 -0.101 0.000 0.842 40 L CB -0.467 41.545 42.059 -0.078 0.000 0.953 40 L HN 0.329 nan 8.230 nan 0.000 0.452 41 K N 0.067 120.397 120.400 -0.116 0.000 2.242 41 K HA -0.019 4.303 4.320 0.004 0.000 0.200 41 K C 1.917 178.423 176.600 -0.157 0.000 1.050 41 K CA 0.268 56.491 56.287 -0.106 0.000 0.981 41 K CB 0.379 32.831 32.500 -0.081 0.000 0.795 41 K HN -0.003 nan 8.250 nan 0.000 0.477 42 K N 0.896 121.143 120.400 -0.255 0.000 2.296 42 K HA -0.029 4.293 4.320 0.004 0.000 0.200 42 K C 1.916 178.283 176.600 -0.389 0.000 1.048 42 K CA 1.121 57.138 56.287 -0.451 0.000 0.966 42 K CB 0.320 32.282 32.500 -0.897 0.000 0.754 42 K HN 0.227 nan 8.250 nan 0.000 0.466 43 V N -1.346 118.432 119.914 -0.228 0.000 3.406 43 V HA 0.015 4.137 4.120 0.004 0.000 0.263 43 V C 1.753 177.811 176.094 -0.060 0.000 1.172 43 V CA 0.408 62.640 62.300 -0.113 0.000 1.140 43 V CB -0.279 31.510 31.823 -0.057 0.000 0.784 43 V HN -0.058 nan 8.190 nan 0.000 0.467 44 K N 1.527 121.885 120.400 -0.071 0.000 2.089 44 K HA -0.177 4.145 4.320 0.004 0.000 0.210 44 K C 1.736 178.324 176.600 -0.021 0.000 1.048 44 K CA 2.088 58.352 56.287 -0.037 0.000 0.926 44 K CB -0.332 32.142 32.500 -0.043 0.000 0.714 44 K HN 0.659 nan 8.250 nan 0.000 0.448 45 E N 0.875 121.055 120.200 -0.034 0.000 2.538 45 E HA 0.043 4.396 4.350 0.004 0.000 0.207 45 E C 0.094 176.687 176.600 -0.011 0.000 1.002 45 E CA -0.078 56.310 56.400 -0.019 0.000 0.952 45 E CB 0.761 30.447 29.700 -0.024 0.000 1.031 45 E HN 0.100 nan 8.360 nan 0.000 0.476 46 V N -0.977 118.936 119.914 -0.003 0.000 2.775 46 V HA 0.170 4.293 4.120 0.004 0.000 0.299 46 V C 0.698 176.811 176.094 0.032 0.000 1.062 46 V CA -0.191 62.125 62.300 0.026 0.000 1.063 46 V CB 1.530 33.391 31.823 0.063 0.000 0.994 46 V HN -0.070 nan 8.190 nan 0.000 0.483 47 D N 2.136 122.537 120.400 0.001 0.000 2.338 47 D HA 0.369 5.011 4.640 0.004 0.000 0.208 47 D C 0.615 176.988 176.300 0.122 0.000 0.997 47 D CA 1.406 55.383 54.000 -0.039 0.000 0.880 47 D CB 1.288 41.817 40.800 -0.452 0.000 0.980 47 D HN 0.890 nan 8.370 nan 0.000 0.509 48 A N 0.536 123.435 122.820 0.130 0.000 2.572 48 A HA 0.680 5.002 4.320 0.004 0.000 0.295 48 A C -1.496 176.156 177.584 0.114 0.000 1.072 48 A CA -0.512 51.619 52.037 0.157 0.000 0.691 48 A CB 1.628 20.756 19.000 0.213 0.000 1.291 48 A HN 0.050 nan 8.150 nan 0.000 0.404 49 L N 1.200 122.479 121.223 0.093 0.000 2.381 49 L HA 0.634 4.976 4.340 0.004 0.000 0.268 49 L C -1.172 175.717 176.870 0.032 0.000 0.997 49 L CA -1.028 53.866 54.840 0.090 0.000 0.818 49 L CB 2.311 44.440 42.059 0.116 0.000 1.310 49 L HN 0.467 nan 8.230 nan 0.000 0.416 50 V N 1.456 121.362 119.914 -0.013 0.000 2.326 50 V HA 0.382 4.505 4.120 0.004 0.000 0.281 50 V C 0.176 176.248 176.094 -0.036 0.000 1.015 50 V CA -0.433 61.846 62.300 -0.035 0.000 0.823 50 V CB 1.734 33.497 31.823 -0.101 0.000 1.009 50 V HN 0.887 nan 8.190 nan 0.000 0.436 51 T N 3.267 117.832 114.554 0.018 0.000 2.952 51 T HA 0.745 5.097 4.350 0.004 0.000 0.286 51 T C -0.279 174.456 174.700 0.058 0.000 1.024 51 T CA -0.939 61.171 62.100 0.018 0.000 1.029 51 T CB 1.813 70.697 68.868 0.026 0.000 1.094 51 T HN 0.225 nan 8.240 nan 0.000 0.515 52 M N 2.471 122.096 119.600 0.042 0.000 2.444 52 M HA 0.304 4.786 4.480 0.004 0.000 0.319 52 M C 1.254 177.586 176.300 0.054 0.000 1.183 52 M CA -1.511 53.835 55.300 0.078 0.000 1.032 52 M CB 0.934 33.566 32.600 0.053 0.000 1.569 52 M HN 0.816 nan 8.290 nan 0.000 0.468 53 L N -0.442 120.807 121.223 0.043 0.000 2.551 53 L HA -0.013 4.329 4.340 0.004 0.000 0.230 53 L C 1.470 178.356 176.870 0.027 0.000 1.163 53 L CA 1.477 56.333 54.840 0.027 0.000 0.826 53 L CB -1.338 40.716 42.059 -0.009 0.000 0.943 53 L HN 0.591 nan 8.230 nan 0.000 0.452 54 S N -1.208 114.504 115.700 0.021 0.000 2.439 54 S HA 0.066 4.538 4.470 0.004 0.000 0.224 54 S C 0.632 175.241 174.600 0.016 0.000 1.029 54 S CA 0.234 58.450 58.200 0.026 0.000 0.946 54 S CB -0.183 63.032 63.200 0.025 0.000 0.797 54 S HN 0.509 nan 8.310 nan 0.000 0.504 55 E N 1.582 121.782 120.200 0.000 0.000 2.354 55 E HA 0.205 4.557 4.350 0.004 0.000 0.269 55 E C 0.137 176.726 176.600 -0.019 0.000 1.036 55 E CA -0.080 56.307 56.400 -0.022 0.000 0.876 55 E CB 0.454 30.127 29.700 -0.044 0.000 1.009 55 E HN 0.121 nan 8.360 nan 0.000 0.416 56 R N 3.520 124.000 120.500 -0.033 0.000 2.593 56 R HA 0.155 4.497 4.340 0.004 0.000 0.282 56 R C -0.745 175.506 176.300 -0.081 0.000 1.300 56 R CA -0.528 55.552 56.100 -0.034 0.000 1.221 56 R CB -0.240 30.045 30.300 -0.026 0.000 1.157 56 R HN 0.401 nan 8.270 nan 0.000 0.555 57 I N 5.444 125.958 120.570 -0.094 0.000 2.366 57 I HA -0.008 4.164 4.170 0.004 0.000 0.302 57 I C -0.014 175.949 176.117 -0.257 0.000 1.194 57 I CA 0.008 61.176 61.300 -0.221 0.000 1.667 57 I CB -0.249 37.639 38.000 -0.188 0.000 1.501 57 I HN 0.596 nan 8.210 nan 0.000 0.776 58 D N 2.985 123.248 120.400 -0.227 0.000 2.507 58 D HA 0.168 4.810 4.640 0.004 0.000 0.280 58 D C 1.290 177.502 176.300 -0.148 0.000 1.219 58 D CA -0.675 53.256 54.000 -0.116 0.000 1.085 58 D CB 0.551 41.320 40.800 -0.052 0.000 1.134 58 D HN 0.140 nan 8.370 nan 0.000 0.583 59 K N -0.463 119.968 120.400 0.052 0.000 2.032 59 K HA -0.284 4.038 4.320 0.004 0.000 0.209 59 K C 1.847 178.488 176.600 0.068 0.000 1.048 59 K CA 1.691 58.080 56.287 0.169 0.000 0.927 59 K CB -0.120 32.455 32.500 0.124 0.000 0.712 59 K HN 0.556 nan 8.250 nan 0.000 0.441 60 E N 0.153 120.346 120.200 -0.011 0.000 2.065 60 E HA -0.234 4.118 4.350 0.004 0.000 0.201 60 E C 1.805 178.362 176.600 -0.071 0.000 1.016 60 E CA 2.022 58.404 56.400 -0.030 0.000 0.818 60 E CB -0.055 29.617 29.700 -0.046 0.000 0.749 60 E HN 0.194 nan 8.360 nan 0.000 0.453 61 V N 0.496 120.295 119.914 -0.191 0.000 2.568 61 V HA -0.242 3.880 4.120 0.004 0.000 0.253 61 V C 1.950 177.918 176.094 -0.210 0.000 1.072 61 V CA 1.681 63.823 62.300 -0.264 0.000 1.084 61 V CB -0.594 30.971 31.823 -0.429 0.000 0.676 61 V HN 0.286 nan 8.190 nan 0.000 0.469 62 F N 0.254 120.209 119.950 0.008 0.000 2.512 62 F HA 0.045 4.574 4.527 0.004 0.000 0.296 62 F C 2.252 178.059 175.800 0.012 0.000 1.110 62 F CA 0.586 58.594 58.000 0.014 0.000 1.446 62 F CB -0.470 38.539 39.000 0.016 0.000 1.092 62 F HN 0.237 nan 8.300 nan 0.000 0.554 63 E N -0.347 119.950 120.200 0.162 0.000 2.435 63 E HA -0.050 4.302 4.350 0.004 0.000 0.195 63 E C 1.282 177.917 176.600 0.058 0.000 1.029 63 E CA 0.335 56.794 56.400 0.097 0.000 0.865 63 E CB -0.115 29.626 29.700 0.067 0.000 0.833 63 E HN 0.347 nan 8.360 nan 0.000 0.510 64 N N 0.189 118.913 118.700 0.041 0.000 2.280 64 N HA 0.084 4.826 4.740 0.004 0.000 0.192 64 N C -0.159 175.364 175.510 0.021 0.000 1.109 64 N CA 0.177 53.234 53.050 0.012 0.000 0.855 64 N CB 1.215 39.688 38.487 -0.023 0.000 0.974 64 N HN -0.041 nan 8.380 nan 0.000 0.482 65 A N 1.843 124.701 122.820 0.064 0.000 3.165 65 A HA 0.320 4.642 4.320 0.004 0.000 0.331 65 A C -1.413 176.229 177.584 0.096 0.000 1.034 65 A CA -1.105 50.979 52.037 0.079 0.000 0.906 65 A CB 0.583 19.652 19.000 0.115 0.000 1.054 65 A HN -0.095 nan 8.150 nan 0.000 0.484 66 P HA -0.221 nan 4.420 nan 0.000 0.218 66 P C 0.724 178.069 177.300 0.075 0.000 1.146 66 P CA 1.432 64.571 63.100 0.066 0.000 0.813 66 P CB 0.246 31.973 31.700 0.045 0.000 0.778 67 K N -1.242 119.203 120.400 0.075 0.000 2.367 67 K HA 0.120 4.442 4.320 0.004 0.000 0.194 67 K C 0.721 177.396 176.600 0.126 0.000 1.027 67 K CA -0.558 55.782 56.287 0.088 0.000 1.075 67 K CB -0.085 32.448 32.500 0.055 0.000 0.845 67 K HN 0.044 nan 8.250 nan 0.000 0.529 68 L N 2.179 123.481 121.223 0.132 0.000 2.615 68 L HA -0.050 4.293 4.340 0.004 0.000 0.271 68 L C 0.797 177.772 176.870 0.175 0.000 1.183 68 L CA 0.775 55.714 54.840 0.165 0.000 0.933 68 L CB 0.190 42.371 42.059 0.203 0.000 1.199 68 L HN 0.055 nan 8.230 nan 0.000 0.487 69 R N 4.451 125.079 120.500 0.213 0.000 2.225 69 R HA 0.385 4.727 4.340 0.004 0.000 0.194 69 R C -0.006 176.271 176.300 -0.038 0.000 0.949 69 R CA 0.001 56.220 56.100 0.199 0.000 1.088 69 R CB 0.652 31.216 30.300 0.440 0.000 1.106 69 R HN 0.630 nan 8.270 nan 0.000 0.566 70 I N 0.715 121.215 120.570 -0.118 0.000 2.689 70 I HA 0.357 4.529 4.170 0.004 0.000 0.299 70 I C -1.490 174.602 176.117 -0.041 0.000 1.059 70 I CA -0.961 60.167 61.300 -0.288 0.000 1.055 70 I CB 2.523 40.065 38.000 -0.763 0.000 1.243 70 I HN -0.289 nan 8.210 nan 0.000 0.425 71 V N 6.819 126.727 119.914 -0.010 0.000 2.398 71 V HA 0.485 4.607 4.120 0.004 0.000 0.282 71 V C 0.052 176.168 176.094 0.038 0.000 1.014 71 V CA -0.527 61.808 62.300 0.059 0.000 0.838 71 V CB 1.343 33.254 31.823 0.148 0.000 1.018 71 V HN 0.798 nan 8.190 nan 0.000 0.432 72 A N 3.940 126.776 122.820 0.026 0.000 2.279 72 A HA 0.567 4.890 4.320 0.004 0.000 0.306 72 A C 0.068 177.694 177.584 0.071 0.000 1.300 72 A CA -0.206 51.853 52.037 0.037 0.000 0.925 72 A CB -0.087 18.923 19.000 0.017 0.000 1.152 72 A HN 0.753 nan 8.150 nan 0.000 0.544 73 N N 1.172 119.925 118.700 0.089 0.000 2.458 73 N HA 0.112 4.854 4.740 0.004 0.000 0.270 73 N C -0.356 175.241 175.510 0.144 0.000 1.102 73 N CA 0.031 53.150 53.050 0.115 0.000 0.967 73 N CB 0.258 38.821 38.487 0.127 0.000 1.078 73 N HN 0.596 nan 8.380 nan 0.000 0.471 74 Y N 3.122 123.428 120.300 0.009 0.000 3.007 74 Y HA 0.382 4.934 4.550 0.003 0.000 0.390 74 Y C -0.167 175.735 175.900 0.003 0.000 1.065 74 Y CA -0.219 57.880 58.100 -0.002 0.000 1.845 74 Y CB -0.527 37.920 38.460 -0.021 0.000 1.828 74 Y HN 0.597 nan 8.280 nan 0.000 0.458 75 A N -0.052 122.718 122.820 -0.085 0.000 2.564 75 A HA 0.404 4.726 4.320 0.004 0.000 0.291 75 A C -0.815 176.755 177.584 -0.023 0.000 1.102 75 A CA -0.244 51.725 52.037 -0.112 0.000 0.660 75 A CB 0.588 19.558 19.000 -0.051 0.000 1.283 75 A HN 0.151 nan 8.150 nan 0.000 0.430 76 V N 0.062 119.960 119.914 -0.026 0.000 3.471 76 V HA 0.372 4.494 4.120 0.004 0.000 0.258 76 V C 1.086 177.192 176.094 0.021 0.000 1.192 76 V CA 1.683 63.997 62.300 0.023 0.000 1.116 76 V CB -0.129 31.687 31.823 -0.012 0.000 0.792 76 V HN 1.375 nan 8.190 nan 0.000 0.459 77 G N -0.466 108.301 108.800 -0.055 0.000 2.522 77 G HA2 0.438 4.400 3.960 0.004 0.000 0.304 77 G HA3 0.438 4.400 3.960 0.004 0.000 0.304 77 G C -0.561 174.275 174.900 -0.106 0.000 1.210 77 G CA 0.205 45.166 45.100 -0.232 0.000 0.960 77 G HN 0.631 nan 8.290 nan 0.000 0.497 78 Y N -2.172 118.143 120.300 0.024 0.000 3.070 78 Y HA 0.231 4.783 4.550 0.004 0.000 0.254 78 Y C 0.789 176.710 175.900 0.035 0.000 1.070 78 Y CA -0.643 57.475 58.100 0.031 0.000 1.229 78 Y CB -0.774 37.705 38.460 0.032 0.000 1.264 78 Y HN 0.475 nan 8.280 nan 0.000 0.639 79 D N 0.308 120.709 120.400 0.002 0.000 2.378 79 D HA -0.129 4.513 4.640 0.004 0.000 0.227 79 D C 0.605 176.948 176.300 0.070 0.000 1.012 79 D CA 0.805 54.827 54.000 0.037 0.000 0.905 79 D CB -0.030 40.759 40.800 -0.019 0.000 0.895 79 D HN 0.638 nan 8.370 nan 0.000 0.532 80 N N 0.993 119.743 118.700 0.085 0.000 2.280 80 N HA 0.027 4.770 4.740 0.004 0.000 0.192 80 N C 0.275 175.829 175.510 0.074 0.000 1.109 80 N CA -0.206 52.884 53.050 0.066 0.000 0.855 80 N CB 0.529 39.048 38.487 0.053 0.000 0.974 80 N HN 0.232 nan 8.380 nan 0.000 0.482 81 I N 0.850 121.495 120.570 0.126 0.000 2.406 81 I HA 0.114 4.286 4.170 0.004 0.000 0.290 81 I C -0.269 175.950 176.117 0.169 0.000 0.999 81 I CA -0.850 60.538 61.300 0.147 0.000 1.124 81 I CB 1.950 40.060 38.000 0.184 0.000 1.289 81 I HN -0.157 nan 8.210 nan 0.000 0.441 82 D N 6.881 127.400 120.400 0.199 0.000 2.545 82 D HA 0.095 4.737 4.640 0.004 0.000 0.227 82 D C 1.125 177.539 176.300 0.191 0.000 1.150 82 D CA 0.041 54.157 54.000 0.194 0.000 1.046 82 D CB 0.474 41.412 40.800 0.230 0.000 1.098 82 D HN 0.385 nan 8.370 nan 0.000 0.502 83 I N 2.306 122.947 120.570 0.119 0.000 2.151 83 I HA -0.322 3.850 4.170 0.004 0.000 0.243 83 I C 2.291 178.399 176.117 -0.016 0.000 1.080 83 I CA 1.303 62.624 61.300 0.034 0.000 1.339 83 I CB -0.260 37.739 38.000 -0.001 0.000 1.039 83 I HN 0.325 nan 8.210 nan 0.000 0.409 84 E N 0.160 120.363 120.200 0.005 0.000 2.070 84 E HA -0.319 4.033 4.350 0.004 0.000 0.197 84 E C 2.150 178.725 176.600 -0.041 0.000 1.004 84 E CA 1.665 58.054 56.400 -0.019 0.000 0.805 84 E CB -0.229 29.473 29.700 0.003 0.000 0.744 84 E HN 0.458 nan 8.360 nan 0.000 0.451 85 E N 0.841 121.035 120.200 -0.010 0.000 2.110 85 E HA -0.172 4.181 4.350 0.004 0.000 0.193 85 E C 1.838 178.305 176.600 -0.221 0.000 0.988 85 E CA 1.372 57.749 56.400 -0.038 0.000 0.804 85 E CB -0.195 29.563 29.700 0.097 0.000 0.745 85 E HN 0.261 nan 8.360 nan 0.000 0.458 86 A N -0.473 122.154 122.820 -0.323 0.000 1.898 86 A HA -0.157 4.165 4.320 0.004 0.000 0.216 86 A C 2.431 179.821 177.584 -0.322 0.000 1.181 86 A CA 2.075 53.773 52.037 -0.566 0.000 0.620 86 A CB -1.029 17.716 19.000 -0.425 0.000 0.819 86 A HN 0.376 nan 8.150 nan 0.000 0.442 87 T N -0.244 114.182 114.554 -0.214 0.000 2.746 87 T HA -0.139 4.213 4.350 0.004 0.000 0.267 87 T C 1.937 176.550 174.700 -0.146 0.000 1.039 87 T CA 1.569 63.559 62.100 -0.183 0.000 1.142 87 T CB -0.201 68.578 68.868 -0.148 0.000 0.866 87 T HN 0.606 nan 8.240 nan 0.000 0.444 88 K N 1.011 121.335 120.400 -0.125 0.000 2.152 88 K HA -0.085 4.237 4.320 0.004 0.000 0.206 88 K C 2.138 178.683 176.600 -0.091 0.000 1.048 88 K CA 1.143 57.377 56.287 -0.089 0.000 0.933 88 K CB 0.011 32.470 32.500 -0.068 0.000 0.721 88 K HN 0.232 nan 8.250 nan 0.000 0.447 89 R N -1.131 119.286 120.500 -0.140 0.000 2.300 89 R HA 0.084 4.426 4.340 0.004 0.000 0.199 89 R C 0.635 176.889 176.300 -0.076 0.000 0.920 89 R CA 0.521 56.550 56.100 -0.118 0.000 1.046 89 R CB 0.624 30.806 30.300 -0.195 0.000 0.984 89 R HN 0.415 nan 8.270 nan 0.000 0.493 90 G N 1.754 110.504 108.800 -0.082 0.000 2.182 90 G HA2 -0.250 3.712 3.960 0.004 0.000 0.248 90 G HA3 -0.250 3.712 3.960 0.004 0.000 0.248 90 G C -0.035 174.900 174.900 0.058 0.000 1.042 90 G CA -0.309 44.788 45.100 -0.005 0.000 0.775 90 G HN 0.242 nan 8.290 nan 0.000 0.501 91 I N 1.068 121.595 120.570 -0.072 0.000 2.330 91 I HA 0.324 4.496 4.170 0.004 0.000 0.286 91 I C 0.423 176.520 176.117 -0.034 0.000 1.025 91 I CA -1.188 60.084 61.300 -0.046 0.000 1.197 91 I CB 0.450 38.290 38.000 -0.266 0.000 1.358 91 I HN 0.046 nan 8.210 nan 0.000 0.467 92 Y N 5.422 125.637 120.300 -0.141 0.000 2.578 92 Y HA 0.218 4.770 4.550 0.003 0.000 0.339 92 Y C 0.441 176.258 175.900 -0.139 0.000 1.231 92 Y CA -0.016 58.002 58.100 -0.137 0.000 1.461 92 Y CB 0.584 38.935 38.460 -0.182 0.000 1.323 92 Y HN 0.181 nan 8.280 nan 0.000 0.590 93 V N 2.315 122.232 119.914 0.006 0.000 2.686 93 V HA 0.548 4.670 4.120 0.004 0.000 0.306 93 V C -0.482 175.593 176.094 -0.031 0.000 1.065 93 V CA -0.890 61.399 62.300 -0.018 0.000 0.894 93 V CB 2.136 33.922 31.823 -0.062 0.000 1.004 93 V HN 0.883 nan 8.190 nan 0.000 0.424 94 T N 1.183 115.736 114.554 -0.002 0.000 2.906 94 T HA 0.749 5.101 4.350 0.004 0.000 0.295 94 T C -0.753 173.968 174.700 0.036 0.000 1.075 94 T CA -0.918 61.187 62.100 0.009 0.000 1.005 94 T CB 2.434 71.323 68.868 0.034 0.000 1.136 94 T HN 0.727 nan 8.240 nan 0.000 0.498 95 N N -0.912 117.820 118.700 0.052 0.000 3.038 95 N HA 0.505 5.247 4.740 0.004 0.000 0.307 95 N C -0.858 174.686 175.510 0.058 0.000 1.441 95 N CA -0.875 52.231 53.050 0.093 0.000 0.772 95 N CB 1.083 39.689 38.487 0.198 0.000 1.651 95 N HN 0.805 nan 8.380 nan 0.000 0.593 96 T N -2.697 111.875 114.554 0.030 0.000 3.390 96 T HA 0.432 4.784 4.350 0.004 0.000 0.315 96 T C -2.627 172.067 174.700 -0.011 0.000 1.799 96 T CA -1.379 60.718 62.100 -0.005 0.000 1.553 96 T CB 0.191 69.015 68.868 -0.072 0.000 1.002 96 T HN 0.404 nan 8.240 nan 0.000 0.715 97 P HA 0.265 nan 4.420 nan 0.000 0.274 97 P C 0.153 177.454 177.300 0.001 0.000 1.256 97 P CA 0.239 63.347 63.100 0.013 0.000 0.795 97 P CB 0.818 32.539 31.700 0.035 0.000 1.038 98 D N -1.568 118.829 120.400 -0.004 0.000 3.624 98 D HA -0.212 4.430 4.640 0.004 0.000 0.198 98 D C 1.480 177.774 176.300 -0.010 0.000 1.553 98 D CA 2.313 56.310 54.000 -0.006 0.000 2.254 98 D CB -1.685 39.116 40.800 0.001 0.000 1.308 98 D HN 0.387 nan 8.370 nan 0.000 0.404 99 V N 0.134 120.042 119.914 -0.010 0.000 2.867 99 V HA -0.110 4.012 4.120 0.004 0.000 0.260 99 V C 2.034 178.114 176.094 -0.022 0.000 1.099 99 V CA 2.189 64.483 62.300 -0.011 0.000 1.122 99 V CB -0.772 31.046 31.823 -0.007 0.000 0.708 99 V HN 0.355 nan 8.190 nan 0.000 0.490 100 L N -2.685 118.516 121.223 -0.036 0.000 2.857 100 L HA 0.496 4.838 4.340 0.004 0.000 0.249 100 L C 1.651 178.500 176.870 -0.034 0.000 1.172 100 L CA 0.619 55.431 54.840 -0.046 0.000 0.980 100 L CB -1.250 40.763 42.059 -0.077 0.000 1.299 100 L HN -0.012 nan 8.230 nan 0.000 0.535 101 T N 0.013 114.552 114.554 -0.026 0.000 2.701 101 T HA -0.119 4.233 4.350 0.004 0.000 0.263 101 T C 1.303 175.989 174.700 -0.023 0.000 1.040 101 T CA 2.077 64.163 62.100 -0.024 0.000 1.147 101 T CB -0.157 68.698 68.868 -0.021 0.000 0.865 101 T HN 0.415 nan 8.240 nan 0.000 0.426 102 D N 1.120 121.509 120.400 -0.019 0.000 2.224 102 D HA 0.073 4.715 4.640 0.004 0.000 0.205 102 D C 2.256 178.547 176.300 -0.016 0.000 0.965 102 D CA 0.837 54.825 54.000 -0.019 0.000 0.852 102 D CB -0.279 40.512 40.800 -0.014 0.000 0.947 102 D HN 0.383 nan 8.370 nan 0.000 0.494 103 A N 0.514 123.324 122.820 -0.016 0.000 1.898 103 A HA -0.134 4.188 4.320 0.004 0.000 0.216 103 A C 2.362 179.935 177.584 -0.018 0.000 1.181 103 A CA 1.811 53.837 52.037 -0.018 0.000 0.620 103 A CB -0.738 18.246 19.000 -0.027 0.000 0.819 103 A HN 0.182 nan 8.150 nan 0.000 0.442 104 T N 0.191 114.732 114.554 -0.020 0.000 2.812 104 T HA 0.092 4.445 4.350 0.004 0.000 0.264 104 T C 2.261 176.955 174.700 -0.011 0.000 1.042 104 T CA 1.318 63.407 62.100 -0.018 0.000 1.140 104 T CB -0.444 68.410 68.868 -0.023 0.000 0.870 104 T HN 0.566 nan 8.240 nan 0.000 0.445 105 A N 2.279 125.092 122.820 -0.011 0.000 1.865 105 A HA -0.199 4.123 4.320 0.004 0.000 0.217 105 A C 2.092 179.687 177.584 0.019 0.000 1.191 105 A CA 2.007 54.044 52.037 0.001 0.000 0.623 105 A CB -0.955 18.029 19.000 -0.026 0.000 0.826 105 A HN 0.345 nan 8.150 nan 0.000 0.444 106 D N -0.639 119.761 120.400 -0.000 0.000 2.149 106 D HA -0.179 4.463 4.640 0.004 0.000 0.194 106 D C 1.796 178.117 176.300 0.034 0.000 1.001 106 D CA 1.553 55.560 54.000 0.012 0.000 0.849 106 D CB -0.352 40.450 40.800 0.004 0.000 0.939 106 D HN 0.390 nan 8.370 nan 0.000 0.449 107 L N 0.084 121.315 121.223 0.014 0.000 2.072 107 L HA 0.005 4.347 4.340 0.004 0.000 0.205 107 L C 2.104 178.972 176.870 -0.004 0.000 1.079 107 L CA 1.511 56.352 54.840 0.002 0.000 0.752 107 L CB -0.445 41.607 42.059 -0.012 0.000 0.906 107 L HN -0.008 nan 8.230 nan 0.000 0.436 108 A N -0.647 122.175 122.820 0.002 0.000 1.892 108 A HA -0.281 4.041 4.320 0.004 0.000 0.218 108 A C 2.149 179.702 177.584 -0.051 0.000 1.188 108 A CA 2.192 54.214 52.037 -0.025 0.000 0.631 108 A CB -1.180 17.821 19.000 0.002 0.000 0.822 108 A HN 0.476 nan 8.150 nan 0.000 0.447 109 F N -0.044 119.810 119.950 -0.160 0.000 2.259 109 F HA 0.039 4.568 4.527 0.004 0.000 0.298 109 F C 2.643 178.325 175.800 -0.197 0.000 1.088 109 F CA 0.658 58.519 58.000 -0.232 0.000 1.358 109 F CB -0.256 38.592 39.000 -0.253 0.000 1.040 109 F HN 0.266 nan 8.300 nan 0.000 0.505 110 A N -0.009 122.829 122.820 0.029 0.000 1.877 110 A HA -0.147 4.175 4.320 0.004 0.000 0.216 110 A C 2.249 179.793 177.584 -0.067 0.000 1.186 110 A CA 1.477 53.510 52.037 -0.006 0.000 0.620 110 A CB -1.025 17.980 19.000 0.008 0.000 0.822 110 A HN 0.372 nan 8.150 nan 0.000 0.443 111 L N -0.843 120.328 121.223 -0.087 0.000 2.046 111 L HA -0.165 4.177 4.340 0.004 0.000 0.208 111 L C 2.630 179.404 176.870 -0.160 0.000 1.077 111 L CA 1.367 56.145 54.840 -0.103 0.000 0.747 111 L CB -0.477 41.521 42.059 -0.101 0.000 0.896 111 L HN 0.535 nan 8.230 nan 0.000 0.432 112 L N -0.185 120.874 121.223 -0.274 0.000 1.970 112 L HA -0.268 4.074 4.340 0.004 0.000 0.212 112 L C 2.495 179.135 176.870 -0.383 0.000 1.071 112 L CA 1.608 56.192 54.840 -0.426 0.000 0.751 112 L CB -0.160 41.406 42.059 -0.822 0.000 0.889 112 L HN 0.181 nan 8.230 nan 0.000 0.432 113 L N -0.364 120.641 121.223 -0.363 0.000 2.191 113 L HA -0.181 4.161 4.340 0.004 0.000 0.212 113 L C 2.720 179.524 176.870 -0.110 0.000 1.103 113 L CA 0.909 55.620 54.840 -0.214 0.000 0.769 113 L CB -0.713 41.279 42.059 -0.112 0.000 0.908 113 L HN 0.395 nan 8.230 nan 0.000 0.438 114 A N -0.437 122.324 122.820 -0.098 0.000 1.872 114 A HA -0.143 4.179 4.320 0.004 0.000 0.214 114 A C 2.371 179.921 177.584 -0.058 0.000 1.187 114 A CA 2.028 54.031 52.037 -0.058 0.000 0.614 114 A CB -0.761 18.214 19.000 -0.042 0.000 0.826 114 A HN 0.335 nan 8.150 nan 0.000 0.442 115 T N 0.528 115.046 114.554 -0.061 0.000 2.737 115 T HA -0.006 4.346 4.350 0.004 0.000 0.265 115 T C 2.239 176.903 174.700 -0.060 0.000 1.038 115 T CA 1.571 63.651 62.100 -0.033 0.000 1.144 115 T CB -0.533 68.326 68.868 -0.016 0.000 0.866 115 T HN 0.569 nan 8.240 nan 0.000 0.434 116 A N 1.533 124.344 122.820 -0.014 0.000 1.978 116 A HA -0.110 4.212 4.320 0.004 0.000 0.220 116 A C 2.118 179.633 177.584 -0.115 0.000 1.170 116 A CA 1.247 53.330 52.037 0.077 0.000 0.636 116 A CB -0.175 18.937 19.000 0.187 0.000 0.810 116 A HN 0.221 nan 8.150 nan 0.000 0.448 117 R N -1.611 118.774 120.500 -0.193 0.000 2.543 117 R HA 0.132 4.474 4.340 0.004 0.000 0.323 117 R C -0.572 175.613 176.300 -0.192 0.000 1.002 117 R CA 0.046 56.018 56.100 -0.213 0.000 1.106 117 R CB -0.214 30.063 30.300 -0.039 0.000 1.280 117 R HN 0.698 nan 8.270 nan 0.000 0.549 118 H N -0.783 118.330 119.070 0.072 0.000 2.839 118 H HA -0.107 4.452 4.556 0.004 0.000 0.298 118 H C 1.305 176.629 175.328 -0.008 0.000 1.224 118 H CA 0.673 56.761 56.048 0.067 0.000 1.144 118 H CB -2.286 27.585 29.762 0.182 0.000 1.372 118 H HN -0.039 nan 8.280 nan 0.000 0.408 119 V N -0.318 119.616 119.914 0.034 0.000 2.295 119 V HA -0.250 3.872 4.120 0.004 0.000 0.246 119 V C 2.549 178.642 176.094 -0.002 0.000 1.049 119 V CA 1.865 64.160 62.300 -0.008 0.000 1.024 119 V CB -0.546 31.271 31.823 -0.010 0.000 0.648 119 V HN 0.334 nan 8.190 nan 0.000 0.447 120 V N 0.037 119.965 119.914 0.023 0.000 2.255 120 V HA -0.331 3.791 4.120 0.004 0.000 0.247 120 V C 2.434 178.552 176.094 0.039 0.000 1.051 120 V CA 2.557 64.871 62.300 0.024 0.000 1.018 120 V CB -0.752 31.085 31.823 0.023 0.000 0.641 120 V HN 0.537 nan 8.190 nan 0.000 0.445 121 K N 0.207 120.653 120.400 0.077 0.000 2.057 121 K HA -0.156 4.166 4.320 0.004 0.000 0.207 121 K C 2.166 178.824 176.600 0.095 0.000 1.049 121 K CA 1.629 57.978 56.287 0.104 0.000 0.931 121 K CB -0.626 31.961 32.500 0.144 0.000 0.714 121 K HN 0.511 nan 8.250 nan 0.000 0.440 122 G N 1.093 109.865 108.800 -0.047 0.000 2.422 122 G HA2 -0.297 3.665 3.960 0.004 0.000 0.218 122 G HA3 -0.297 3.665 3.960 0.004 0.000 0.218 122 G C 1.281 176.104 174.900 -0.129 0.000 1.146 122 G CA 0.963 45.846 45.100 -0.362 0.000 0.769 122 G HN 0.428 nan 8.290 nan 0.000 0.547 123 D N 0.609 120.977 120.400 -0.054 0.000 2.084 123 D HA -0.136 4.507 4.640 0.004 0.000 0.194 123 D C 2.416 178.747 176.300 0.052 0.000 0.990 123 D CA 0.884 54.880 54.000 -0.006 0.000 0.826 123 D CB -0.156 40.646 40.800 0.003 0.000 0.971 123 D HN 0.293 nan 8.370 nan 0.000 0.453 124 R N -0.917 119.629 120.500 0.077 0.000 2.105 124 R HA -0.179 4.163 4.340 0.004 0.000 0.239 124 R C 2.424 178.838 176.300 0.190 0.000 1.135 124 R CA 1.007 57.172 56.100 0.109 0.000 0.967 124 R CB -0.510 29.848 30.300 0.097 0.000 0.861 124 R HN 0.157 nan 8.270 nan 0.000 0.442 125 F N 0.485 120.451 119.950 0.027 0.000 2.102 125 F HA -0.181 4.348 4.527 0.003 0.000 0.298 125 F C 1.870 177.753 175.800 0.138 0.000 1.105 125 F CA 1.406 59.452 58.000 0.075 0.000 1.239 125 F CB -0.501 38.538 39.000 0.064 0.000 0.991 125 F HN -0.188 nan 8.300 nan 0.000 0.474 126 V N 0.648 120.627 119.914 0.109 0.000 2.255 126 V HA -0.216 3.906 4.120 0.004 0.000 0.243 126 V C 2.582 178.748 176.094 0.120 0.000 1.038 126 V CA 2.072 64.452 62.300 0.133 0.000 1.008 126 V CB -0.853 31.036 31.823 0.111 0.000 0.645 126 V HN 0.230 nan 8.190 nan 0.000 0.449 127 R N 0.953 121.507 120.500 0.090 0.000 2.103 127 R HA -0.197 4.145 4.340 0.004 0.000 0.242 127 R C 2.473 178.809 176.300 0.061 0.000 1.142 127 R CA 2.026 58.168 56.100 0.070 0.000 0.960 127 R CB -0.403 29.931 30.300 0.057 0.000 0.858 127 R HN 0.680 nan 8.270 nan 0.000 0.439 128 S N -1.288 114.453 115.700 0.068 0.000 2.507 128 S HA 0.022 4.494 4.470 0.004 0.000 0.235 128 S C 1.415 176.040 174.600 0.042 0.000 0.988 128 S CA 0.870 59.105 58.200 0.059 0.000 0.944 128 S CB 0.119 63.367 63.200 0.080 0.000 0.762 128 S HN 0.650 nan 8.310 nan 0.000 0.526 129 G N 0.775 109.595 108.800 0.032 0.000 2.176 129 G HA2 -0.319 3.643 3.960 0.004 0.000 0.253 129 G HA3 -0.319 3.643 3.960 0.004 0.000 0.253 129 G C 0.578 175.466 174.900 -0.021 0.000 0.979 129 G CA 0.574 45.677 45.100 0.005 0.000 0.641 129 G HN 0.516 nan 8.290 nan 0.000 0.530 130 E N -0.488 119.700 120.200 -0.019 0.000 2.150 130 E HA -0.033 4.319 4.350 0.004 0.000 0.193 130 E C 1.880 178.360 176.600 -0.199 0.000 0.985 130 E CA 1.763 58.153 56.400 -0.018 0.000 0.814 130 E CB -0.332 29.447 29.700 0.132 0.000 0.752 130 E HN 0.667 nan 8.360 nan 0.000 0.466 131 W N 1.299 122.124 121.300 -0.791 0.000 2.388 131 W HA -0.085 4.577 4.660 0.003 0.000 0.294 131 W C 1.908 178.246 176.519 -0.303 0.000 1.212 131 W CA 1.658 58.403 57.345 -0.999 0.000 1.271 131 W CB -0.391 28.496 29.460 -0.954 0.000 1.126 131 W HN -0.016 nan 8.180 nan 0.000 0.535 132 K N 0.822 121.078 120.400 -0.240 0.000 2.116 132 K HA -0.083 4.239 4.320 0.004 0.000 0.203 132 K C 2.015 178.535 176.600 -0.133 0.000 1.052 132 K CA 1.662 57.783 56.287 -0.277 0.000 0.952 132 K CB -0.404 31.977 32.500 -0.198 0.000 0.729 132 K HN 0.016 nan 8.250 nan 0.000 0.446 133 K N -0.010 120.353 120.400 -0.061 0.000 2.063 133 K HA -0.069 4.253 4.320 0.004 0.000 0.208 133 K C 2.147 178.771 176.600 0.040 0.000 1.048 133 K CA 1.300 57.584 56.287 -0.004 0.000 0.928 133 K CB -0.112 32.401 32.500 0.021 0.000 0.713 133 K HN 0.048 nan 8.250 nan 0.000 0.442 134 R N -0.018 120.541 120.500 0.098 0.000 2.339 134 R HA -0.071 4.271 4.340 0.004 0.000 0.199 134 R C 0.969 177.367 176.300 0.163 0.000 1.018 134 R CA 0.708 56.923 56.100 0.193 0.000 1.036 134 R CB -0.144 30.388 30.300 0.387 0.000 0.899 134 R HN 0.491 nan 8.270 nan 0.000 0.473 135 G N 0.496 109.330 108.800 0.057 0.000 2.216 135 G HA2 -0.284 3.678 3.960 0.004 0.000 0.269 135 G HA3 -0.284 3.678 3.960 0.004 0.000 0.269 135 G C 0.168 175.095 174.900 0.045 0.000 0.981 135 G CA 0.716 45.821 45.100 0.009 0.000 0.658 135 G HN 0.221 nan 8.290 nan 0.000 0.539 136 V N 0.818 120.832 119.914 0.166 0.000 2.368 136 V HA 0.606 4.728 4.120 0.004 0.000 0.266 136 V C 1.408 177.657 176.094 0.257 0.000 1.045 136 V CA 0.253 62.654 62.300 0.169 0.000 0.899 136 V CB 0.688 32.603 31.823 0.153 0.000 1.006 136 V HN 0.580 nan 8.190 nan 0.000 0.470 137 A N 5.111 128.037 122.820 0.177 0.000 1.821 137 A HA 0.022 4.344 4.320 0.004 0.000 0.215 137 A C 0.571 178.507 177.584 0.586 0.000 1.214 137 A CA 0.908 53.139 52.037 0.322 0.000 0.608 137 A CB -0.177 18.937 19.000 0.190 0.000 0.862 137 A HN 0.756 nan 8.150 nan 0.000 0.448 138 W N -1.904 119.481 121.300 0.142 0.000 2.799 138 W HA 0.638 5.299 4.660 0.002 0.000 0.349 138 W C -0.863 175.582 176.519 -0.124 0.000 1.100 138 W CA -0.383 57.015 57.345 0.089 0.000 1.174 138 W CB 1.247 30.753 29.460 0.078 0.000 1.427 138 W HN 0.478 nan 8.180 nan 0.000 0.547 139 H N 3.723 122.312 119.070 -0.801 0.000 3.026 139 H HA 0.290 4.847 4.556 0.003 0.000 0.352 139 H C -2.122 172.532 175.328 -1.122 0.000 1.090 139 H CA -1.519 54.002 56.048 -0.877 0.000 1.268 139 H CB 2.889 31.781 29.762 -1.451 0.000 1.816 139 H HN 0.072 nan 8.280 nan 0.000 0.518 140 P HA -0.133 nan 4.420 nan 0.000 0.218 140 P C 0.216 177.416 177.300 -0.167 0.000 1.148 140 P CA 1.319 64.108 63.100 -0.517 0.000 0.822 140 P CB 0.297 31.893 31.700 -0.174 0.000 0.784 141 K N -2.602 117.910 120.400 0.186 0.000 2.440 141 K HA 0.079 4.401 4.320 0.004 0.000 0.206 141 K C -0.326 176.423 176.600 0.249 0.000 1.025 141 K CA -0.177 56.237 56.287 0.211 0.000 1.135 141 K CB 0.182 32.822 32.500 0.234 0.000 0.856 141 K HN 0.148 nan 8.250 nan 0.000 0.502 142 W N 0.594 121.818 121.300 -0.128 0.000 2.381 142 W HA 0.225 4.887 4.660 0.003 0.000 0.329 142 W C 0.531 176.974 176.519 -0.125 0.000 1.157 142 W CA -1.364 55.837 57.345 -0.240 0.000 1.240 142 W CB -0.027 29.340 29.460 -0.155 0.000 1.199 142 W HN 0.077 nan 8.180 nan 0.000 0.579 143 F N 0.740 120.604 119.950 -0.144 0.000 3.097 143 F HA -0.286 4.244 4.527 0.004 0.000 0.278 143 F C 0.555 176.380 175.800 0.042 0.000 0.917 143 F CA -0.048 57.861 58.000 -0.153 0.000 0.962 143 F CB -1.978 36.967 39.000 -0.092 0.000 0.964 143 F HN -0.046 nan 8.300 nan 0.000 0.668 144 L N 0.413 121.687 121.223 0.085 0.000 2.513 144 L HA 0.395 4.737 4.340 0.004 0.000 0.272 144 L C 1.133 178.073 176.870 0.116 0.000 1.187 144 L CA 1.015 55.896 54.840 0.068 0.000 0.895 144 L CB 0.041 42.084 42.059 -0.026 0.000 1.147 144 L HN 0.261 nan 8.230 nan 0.000 0.483 145 G N 2.107 110.927 108.800 0.032 0.000 2.788 145 G HA2 0.508 4.470 3.960 0.004 0.000 0.293 145 G HA3 0.508 4.470 3.960 0.004 0.000 0.293 145 G C -1.571 173.190 174.900 -0.233 0.000 1.305 145 G CA -0.521 44.514 45.100 -0.109 0.000 1.005 145 G HN 0.290 nan 8.290 nan 0.000 0.496 146 Y N 0.944 121.268 120.300 0.040 0.000 2.316 146 Y HA 0.216 4.769 4.550 0.004 0.000 0.331 146 Y C 1.009 177.004 175.900 0.157 0.000 1.083 146 Y CA -0.464 57.684 58.100 0.081 0.000 1.206 146 Y CB 0.800 39.285 38.460 0.042 0.000 1.195 146 Y HN 0.316 nan 8.280 nan 0.000 0.497 147 D N 1.519 122.086 120.400 0.278 0.000 2.362 147 D HA 0.066 4.708 4.640 0.004 0.000 0.238 147 D C 0.359 176.900 176.300 0.402 0.000 1.212 147 D CA 0.379 54.547 54.000 0.279 0.000 0.902 147 D CB 1.803 42.742 40.800 0.231 0.000 1.180 147 D HN 0.385 nan 8.370 nan 0.000 0.445 148 V N 0.045 120.188 119.914 0.381 0.000 3.159 148 V HA -0.048 4.074 4.120 0.004 0.000 0.234 148 V C 0.220 176.562 176.094 0.413 0.000 1.313 148 V CA -0.198 62.332 62.300 0.383 0.000 1.271 148 V CB -0.181 31.718 31.823 0.127 0.000 1.053 148 V HN 0.483 nan 8.190 nan 0.000 0.476 149 Y N 2.525 123.020 120.300 0.324 0.000 2.650 149 Y HA 0.391 4.943 4.550 0.003 0.000 0.331 149 Y C 1.277 177.295 175.900 0.197 0.000 1.165 149 Y CA 1.312 59.573 58.100 0.268 0.000 1.473 149 Y CB 0.382 38.939 38.460 0.161 0.000 1.224 149 Y HN 0.366 nan 8.280 nan 0.000 0.533 150 G N 3.819 112.462 108.800 -0.262 0.000 2.253 150 G HA2 -0.267 3.695 3.960 0.004 0.000 0.251 150 G HA3 -0.267 3.695 3.960 0.004 0.000 0.251 150 G C 0.566 175.476 174.900 0.016 0.000 0.998 150 G CA 0.193 45.199 45.100 -0.158 0.000 0.621 150 G HN 0.511 nan 8.290 nan 0.000 0.524 151 K N 0.609 121.076 120.400 0.112 0.000 2.386 151 K HA 0.559 4.881 4.320 0.004 0.000 0.249 151 K C 0.356 177.026 176.600 0.117 0.000 1.055 151 K CA 0.200 56.566 56.287 0.131 0.000 0.930 151 K CB -0.219 32.414 32.500 0.221 0.000 1.230 151 K HN 0.161 nan 8.250 nan 0.000 0.507 152 T N 1.351 115.962 114.554 0.096 0.000 2.794 152 T HA 0.347 4.699 4.350 0.004 0.000 0.280 152 T C -0.186 174.594 174.700 0.133 0.000 0.987 152 T CA -0.565 61.585 62.100 0.084 0.000 0.993 152 T CB 0.876 69.760 68.868 0.028 0.000 0.939 152 T HN 0.227 nan 8.240 nan 0.000 0.449 153 I N 2.926 123.577 120.570 0.134 0.000 2.377 153 I HA 0.616 4.788 4.170 0.004 0.000 0.293 153 I C 0.209 176.381 176.117 0.093 0.000 0.987 153 I CA -0.506 60.877 61.300 0.139 0.000 1.185 153 I CB 1.134 39.208 38.000 0.122 0.000 1.341 153 I HN 0.760 nan 8.210 nan 0.000 0.455 154 G N 8.177 117.021 108.800 0.074 0.000 2.533 154 G HA2 0.583 4.545 3.960 0.004 0.000 0.310 154 G HA3 0.583 4.545 3.960 0.004 0.000 0.310 154 G C -0.796 174.139 174.900 0.059 0.000 1.266 154 G CA -0.400 44.732 45.100 0.054 0.000 0.967 154 G HN 0.536 nan 8.290 nan 0.000 0.493 155 I N 3.780 124.405 120.570 0.091 0.000 2.307 155 I HA 0.220 4.392 4.170 0.004 0.000 0.289 155 I C -0.258 175.915 176.117 0.094 0.000 1.021 155 I CA -0.814 60.534 61.300 0.081 0.000 1.224 155 I CB 1.692 39.739 38.000 0.079 0.000 1.376 155 I HN 0.187 nan 8.210 nan 0.000 0.470 156 I N 6.151 126.752 120.570 0.051 0.000 2.256 156 I HA 0.354 4.526 4.170 0.004 0.000 0.294 156 I C 0.806 176.916 176.117 -0.010 0.000 1.127 156 I CA -0.121 61.204 61.300 0.042 0.000 1.247 156 I CB -0.339 37.691 38.000 0.050 0.000 1.460 156 I HN 0.865 nan 8.210 nan 0.000 0.511 157 G N 5.735 114.519 108.800 -0.027 0.000 2.992 157 G HA2 -0.111 3.851 3.960 0.004 0.000 0.677 157 G HA3 -0.111 3.851 3.960 0.004 0.000 0.677 157 G C -0.818 174.062 174.900 -0.034 0.000 1.191 157 G CA -0.917 44.152 45.100 -0.051 0.000 1.178 157 G HN 0.421 nan 8.290 nan 0.000 0.506 158 L N 3.417 124.614 121.223 -0.043 0.000 2.719 158 L HA 0.616 4.958 4.340 0.004 0.000 0.236 158 L C 1.256 178.064 176.870 -0.103 0.000 1.285 158 L CA 0.682 55.442 54.840 -0.133 0.000 1.222 158 L CB -0.169 41.661 42.059 -0.383 0.000 1.493 158 L HN 0.755 nan 8.230 nan 0.000 0.415 159 G N 0.104 108.864 108.800 -0.067 0.000 2.666 159 G HA2 0.164 4.126 3.960 0.004 0.000 0.207 159 G HA3 0.164 4.126 3.960 0.004 0.000 0.207 159 G C 0.936 175.806 174.900 -0.049 0.000 1.481 159 G CA -0.329 44.742 45.100 -0.049 0.000 1.071 159 G HN 0.388 nan 8.290 nan 0.000 0.572 160 R N -1.063 119.417 120.500 -0.034 0.000 2.070 160 R HA 0.021 4.363 4.340 0.004 0.000 0.233 160 R C 2.598 178.877 176.300 -0.035 0.000 1.137 160 R CA 1.290 57.372 56.100 -0.031 0.000 0.945 160 R CB -0.436 29.853 30.300 -0.019 0.000 0.845 160 R HN 0.428 nan 8.270 nan 0.000 0.430 161 I N -0.014 120.535 120.570 -0.034 0.000 2.163 161 I HA -0.151 4.021 4.170 0.004 0.000 0.240 161 I C 2.607 178.703 176.117 -0.034 0.000 1.081 161 I CA 1.367 62.648 61.300 -0.033 0.000 1.353 161 I CB -0.824 37.157 38.000 -0.032 0.000 1.054 161 I HN 0.339 nan 8.210 nan 0.000 0.407 162 G N 0.171 108.947 108.800 -0.040 0.000 2.556 162 G HA2 -0.332 3.630 3.960 0.004 0.000 0.220 162 G HA3 -0.332 3.630 3.960 0.004 0.000 0.220 162 G C 1.573 176.441 174.900 -0.054 0.000 1.156 162 G CA 0.929 46.004 45.100 -0.042 0.000 0.766 162 G HN 0.414 nan 8.290 nan 0.000 0.583 163 Q N -0.058 119.699 119.800 -0.071 0.000 2.079 163 Q HA 0.081 4.424 4.340 0.004 0.000 0.200 163 Q C 3.016 178.983 176.000 -0.056 0.000 0.974 163 Q CA 1.138 56.894 55.803 -0.079 0.000 0.840 163 Q CB -0.257 28.433 28.738 -0.080 0.000 0.898 163 Q HN 0.499 nan 8.270 nan 0.000 0.430 164 A N 0.679 123.471 122.820 -0.047 0.000 2.019 164 A HA -0.161 4.161 4.320 0.004 0.000 0.219 164 A C 1.884 179.434 177.584 -0.055 0.000 1.164 164 A CA 0.976 52.984 52.037 -0.048 0.000 0.644 164 A CB -0.407 18.568 19.000 -0.040 0.000 0.805 164 A HN 0.269 nan 8.150 nan 0.000 0.449 165 I N -0.421 120.134 120.570 -0.026 0.000 2.286 165 I HA -0.157 4.015 4.170 0.004 0.000 0.245 165 I C 2.879 179.002 176.117 0.011 0.000 1.104 165 I CA 1.363 62.675 61.300 0.020 0.000 1.397 165 I CB -1.534 36.514 38.000 0.079 0.000 1.072 165 I HN 0.351 nan 8.210 nan 0.000 0.417 166 A N 1.075 123.896 122.820 0.002 0.000 1.969 166 A HA -0.189 4.134 4.320 0.004 0.000 0.218 166 A C 2.328 179.899 177.584 -0.022 0.000 1.169 166 A CA 1.307 53.350 52.037 0.009 0.000 0.635 166 A CB -0.420 18.572 19.000 -0.013 0.000 0.810 166 A HN 0.349 nan 8.150 nan 0.000 0.445 167 K N -0.497 119.871 120.400 -0.053 0.000 2.057 167 K HA -0.123 4.199 4.320 0.004 0.000 0.207 167 K C 2.199 178.742 176.600 -0.095 0.000 1.049 167 K CA 1.536 57.787 56.287 -0.059 0.000 0.931 167 K CB -0.188 32.276 32.500 -0.060 0.000 0.714 167 K HN 0.387 nan 8.250 nan 0.000 0.440 168 R N 0.332 120.711 120.500 -0.202 0.000 2.148 168 R HA -0.037 4.305 4.340 0.004 0.000 0.227 168 R C 2.274 178.368 176.300 -0.343 0.000 1.103 168 R CA 0.960 56.826 56.100 -0.389 0.000 0.983 168 R CB -0.192 29.625 30.300 -0.805 0.000 0.874 168 R HN 0.188 nan 8.270 nan 0.000 0.451 169 A N 1.298 124.023 122.820 -0.157 0.000 1.929 169 A HA -0.171 4.151 4.320 0.004 0.000 0.216 169 A C 1.982 179.655 177.584 0.148 0.000 1.176 169 A CA 1.209 53.321 52.037 0.126 0.000 0.628 169 A CB -0.258 18.850 19.000 0.180 0.000 0.816 169 A HN 0.173 nan 8.150 nan 0.000 0.444 170 K N -0.287 120.153 120.400 0.066 0.000 2.360 170 K HA -0.080 4.242 4.320 0.004 0.000 0.201 170 K C 1.658 178.297 176.600 0.065 0.000 1.046 170 K CA 1.140 57.459 56.287 0.053 0.000 0.945 170 K CB -0.376 32.137 32.500 0.022 0.000 0.750 170 K HN 0.405 nan 8.250 nan 0.000 0.464 171 G N -0.592 108.269 108.800 0.102 0.000 2.494 171 G HA2 -0.097 3.865 3.960 0.004 0.000 0.216 171 G HA3 -0.097 3.865 3.960 0.004 0.000 0.216 171 G C 0.743 175.680 174.900 0.061 0.000 1.140 171 G CA -0.004 45.140 45.100 0.073 0.000 0.801 171 G HN 0.241 nan 8.290 nan 0.000 0.536 172 F N 0.327 120.318 119.950 0.069 0.000 2.692 172 F HA 0.269 4.798 4.527 0.003 0.000 0.303 172 F C 1.308 177.017 175.800 -0.151 0.000 1.114 172 F CA -0.613 57.479 58.000 0.153 0.000 1.361 172 F CB -0.164 38.975 39.000 0.232 0.000 1.063 172 F HN 0.143 nan 8.300 nan 0.000 0.550 173 N N 0.472 119.129 118.700 -0.070 0.000 2.708 173 N HA -0.254 4.488 4.740 0.004 0.000 0.251 173 N C -0.103 175.294 175.510 -0.188 0.000 1.123 173 N CA 0.512 53.405 53.050 -0.262 0.000 0.739 173 N CB -1.097 36.942 38.487 -0.748 0.000 1.113 173 N HN 0.252 nan 8.380 nan 0.000 0.561 174 M N -0.351 119.244 119.600 -0.009 0.000 2.198 174 M HA 0.097 4.579 4.480 0.004 0.000 0.315 174 M C 0.935 177.259 176.300 0.040 0.000 1.134 174 M CA -0.104 55.224 55.300 0.046 0.000 1.171 174 M CB 0.543 33.230 32.600 0.144 0.000 1.413 174 M HN 0.170 nan 8.290 nan 0.000 0.467 175 R N 1.910 122.441 120.500 0.051 0.000 2.221 175 R HA 0.464 4.806 4.340 0.004 0.000 0.327 175 R C -1.490 174.853 176.300 0.072 0.000 1.033 175 R CA 0.055 56.184 56.100 0.049 0.000 0.887 175 R CB 0.035 30.358 30.300 0.038 0.000 1.057 175 R HN 0.628 nan 8.270 nan 0.000 0.455 176 I N 6.927 127.545 120.570 0.080 0.000 2.307 176 I HA 0.247 4.420 4.170 0.004 0.000 0.289 176 I C -0.193 176.001 176.117 0.128 0.000 1.021 176 I CA -0.490 60.872 61.300 0.104 0.000 1.224 176 I CB 0.755 38.816 38.000 0.102 0.000 1.376 176 I HN 0.422 nan 8.210 nan 0.000 0.470 177 L N 6.812 128.104 121.223 0.115 0.000 2.335 177 L HA 0.674 5.016 4.340 0.004 0.000 0.268 177 L C -0.919 176.055 176.870 0.174 0.000 1.016 177 L CA -1.095 53.802 54.840 0.094 0.000 0.805 177 L CB 1.786 43.852 42.059 0.012 0.000 1.311 177 L HN 0.552 nan 8.230 nan 0.000 0.456 178 Y N -0.056 120.211 120.300 -0.055 0.000 2.527 178 Y HA 0.392 4.945 4.550 0.003 0.000 0.328 178 Y C -2.114 173.660 175.900 -0.210 0.000 1.216 178 Y CA -1.427 56.629 58.100 -0.074 0.000 1.152 178 Y CB 0.479 38.926 38.460 -0.022 0.000 1.342 178 Y HN 0.423 nan 8.280 nan 0.000 0.465 179 Y N 3.597 123.701 120.300 -0.325 0.000 2.363 179 Y HA 0.767 5.319 4.550 0.003 0.000 0.325 179 Y C -0.792 175.079 175.900 -0.048 0.000 0.984 179 Y CA -0.638 57.133 58.100 -0.549 0.000 1.248 179 Y CB 1.520 39.730 38.460 -0.416 0.000 1.116 179 Y HN 0.940 nan 8.280 nan 0.000 0.470 180 S N 4.481 120.027 115.700 -0.258 0.000 2.753 180 S HA 0.511 4.984 4.470 0.004 0.000 0.302 180 S C 0.978 175.404 174.600 -0.290 0.000 1.104 180 S CA -0.702 57.396 58.200 -0.170 0.000 0.968 180 S CB 1.505 64.857 63.200 0.254 0.000 1.278 180 S HN 0.863 nan 8.310 nan 0.000 0.549 181 R N -0.156 120.284 120.500 -0.100 0.000 2.140 181 R HA 0.104 4.447 4.340 0.004 0.000 0.213 181 R C -0.168 176.176 176.300 0.074 0.000 1.059 181 R CA 1.208 57.291 56.100 -0.028 0.000 1.000 181 R CB -0.131 30.157 30.300 -0.021 0.000 0.910 181 R HN 0.770 nan 8.270 nan 0.000 0.455 182 T N -1.066 113.545 114.554 0.096 0.000 3.011 182 T HA 0.432 4.784 4.350 0.004 0.000 0.303 182 T C -0.556 174.218 174.700 0.124 0.000 0.997 182 T CA -0.879 61.270 62.100 0.081 0.000 1.007 182 T CB 2.090 70.983 68.868 0.042 0.000 1.017 182 T HN 0.011 nan 8.240 nan 0.000 0.443 183 R N 1.586 122.125 120.500 0.065 0.000 2.643 183 R HA 0.465 4.807 4.340 0.004 0.000 0.270 183 R C -0.309 176.038 176.300 0.079 0.000 1.061 183 R CA -0.623 55.538 56.100 0.103 0.000 1.107 183 R CB 0.397 30.601 30.300 -0.160 0.000 0.999 183 R HN 0.520 nan 8.270 nan 0.000 0.460 184 K N 2.124 122.593 120.400 0.115 0.000 2.656 184 K HA 0.093 4.415 4.320 0.004 0.000 0.241 184 K C 0.260 176.891 176.600 0.053 0.000 0.967 184 K CA -0.276 56.042 56.287 0.051 0.000 0.946 184 K CB 1.000 33.513 32.500 0.022 0.000 1.164 184 K HN 0.400 nan 8.250 nan 0.000 0.459 185 E N 1.905 122.127 120.200 0.037 0.000 2.086 185 E HA -0.273 4.079 4.350 0.004 0.000 0.200 185 E C 0.964 177.581 176.600 0.029 0.000 1.012 185 E CA 1.615 58.037 56.400 0.036 0.000 0.812 185 E CB 0.095 29.807 29.700 0.019 0.000 0.743 185 E HN 0.750 nan 8.360 nan 0.000 0.453 186 E N 1.073 121.282 120.200 0.016 0.000 2.070 186 E HA -0.153 4.199 4.350 0.004 0.000 0.197 186 E C 2.123 178.725 176.600 0.004 0.000 1.004 186 E CA 1.399 57.804 56.400 0.008 0.000 0.805 186 E CB -0.225 29.476 29.700 0.002 0.000 0.744 186 E HN 0.073 nan 8.360 nan 0.000 0.451 187 V N 1.095 121.005 119.914 -0.005 0.000 2.237 187 V HA -0.289 3.833 4.120 0.004 0.000 0.245 187 V C 2.229 178.312 176.094 -0.017 0.000 1.046 187 V CA 2.422 64.704 62.300 -0.030 0.000 1.007 187 V CB -0.756 31.024 31.823 -0.072 0.000 0.638 187 V HN 0.360 nan 8.190 nan 0.000 0.445 188 E N 0.099 120.309 120.200 0.017 0.000 2.070 188 E HA -0.314 4.038 4.350 0.004 0.000 0.197 188 E C 2.380 179.013 176.600 0.054 0.000 1.004 188 E CA 1.634 58.076 56.400 0.070 0.000 0.805 188 E CB -0.344 29.451 29.700 0.159 0.000 0.744 188 E HN 0.444 nan 8.360 nan 0.000 0.451 189 R N 0.900 121.425 120.500 0.042 0.000 2.241 189 R HA -0.167 4.176 4.340 0.004 0.000 0.224 189 R C 1.996 178.309 176.300 0.022 0.000 1.101 189 R CA 1.302 57.422 56.100 0.033 0.000 0.995 189 R CB 0.117 30.432 30.300 0.026 0.000 0.870 189 R HN 0.235 nan 8.270 nan 0.000 0.463 190 E N -0.304 119.903 120.200 0.013 0.000 2.175 190 E HA 0.002 4.354 4.350 0.004 0.000 0.195 190 E C 1.558 178.161 176.600 0.004 0.000 0.934 190 E CA 0.090 56.493 56.400 0.005 0.000 0.870 190 E CB 0.210 29.908 29.700 -0.003 0.000 0.838 190 E HN 0.299 nan 8.360 nan 0.000 0.474 191 L N 0.996 122.217 121.223 -0.003 0.000 2.599 191 L HA 0.110 4.452 4.340 0.004 0.000 0.230 191 L C 0.490 177.372 176.870 0.019 0.000 1.141 191 L CA 0.096 54.933 54.840 -0.005 0.000 0.877 191 L CB -0.368 41.672 42.059 -0.033 0.000 1.009 191 L HN 0.232 nan 8.230 nan 0.000 0.447 192 N N 0.530 119.250 118.700 0.033 0.000 2.740 192 N HA -0.188 4.554 4.740 0.004 0.000 0.248 192 N C -0.233 175.326 175.510 0.080 0.000 1.062 192 N CA 0.664 53.745 53.050 0.052 0.000 0.704 192 N CB -0.519 37.992 38.487 0.041 0.000 0.968 192 N HN 0.407 nan 8.380 nan 0.000 0.547 193 A N 0.596 123.477 122.820 0.102 0.000 2.301 193 A HA 0.516 4.838 4.320 0.004 0.000 0.298 193 A C 0.113 177.887 177.584 0.317 0.000 1.185 193 A CA -0.407 51.744 52.037 0.190 0.000 0.830 193 A CB 0.683 19.732 19.000 0.081 0.000 1.112 193 A HN 0.480 nan 8.150 nan 0.000 0.508 194 E N 2.553 122.939 120.200 0.311 0.000 2.073 194 E HA 0.387 4.739 4.350 0.004 0.000 0.269 194 E C -1.197 175.462 176.600 0.098 0.000 0.917 194 E CA -0.527 56.003 56.400 0.217 0.000 0.757 194 E CB 0.506 30.276 29.700 0.116 0.000 1.111 194 E HN 0.532 nan 8.360 nan 0.000 0.410 195 F N 4.714 124.562 119.950 -0.171 0.000 2.529 195 F HA 0.254 4.784 4.527 0.004 0.000 0.365 195 F C -0.506 175.115 175.800 -0.300 0.000 1.102 195 F CA 0.365 57.974 58.000 -0.651 0.000 1.271 195 F CB 0.386 39.091 39.000 -0.490 0.000 1.120 195 F HN 0.301 nan 8.300 nan 0.000 0.579 196 K N 6.378 126.308 120.400 -0.783 0.000 2.527 196 K HA 0.332 4.654 4.320 0.004 0.000 0.260 196 K C -2.763 173.511 176.600 -0.544 0.000 0.937 196 K CA -1.958 54.103 56.287 -0.377 0.000 0.826 196 K CB 2.151 34.523 32.500 -0.214 0.000 1.359 196 K HN 0.285 nan 8.250 nan 0.000 0.434 197 P HA -0.098 nan 4.420 nan 0.000 0.264 197 P C 0.721 177.752 177.300 -0.448 0.000 1.179 197 P CA -0.138 62.777 63.100 -0.308 0.000 0.763 197 P CB 0.460 32.071 31.700 -0.148 0.000 0.806 198 L N 3.812 124.584 121.223 -0.752 0.000 2.051 198 L HA -0.236 4.106 4.340 0.004 0.000 0.214 198 L C 2.076 178.769 176.870 -0.296 0.000 1.076 198 L CA 1.970 56.449 54.840 -0.603 0.000 0.758 198 L CB -1.056 40.544 42.059 -0.766 0.000 0.890 198 L HN 0.479 nan 8.230 nan 0.000 0.433 199 E N -0.549 119.498 120.200 -0.255 0.000 2.058 199 E HA -0.263 4.089 4.350 0.004 0.000 0.194 199 E C 1.725 178.244 176.600 -0.135 0.000 0.997 199 E CA 1.844 58.148 56.400 -0.161 0.000 0.801 199 E CB -0.166 29.454 29.700 -0.134 0.000 0.746 199 E HN 0.626 nan 8.360 nan 0.000 0.450 200 D N 0.996 121.311 120.400 -0.142 0.000 2.117 200 D HA -0.179 4.463 4.640 0.004 0.000 0.197 200 D C 2.229 178.464 176.300 -0.108 0.000 0.987 200 D CA 0.685 54.618 54.000 -0.112 0.000 0.829 200 D CB -0.452 40.286 40.800 -0.103 0.000 0.961 200 D HN 0.243 nan 8.370 nan 0.000 0.460 201 L N 0.750 121.892 121.223 -0.134 0.000 2.013 201 L HA -0.200 4.142 4.340 0.004 0.000 0.212 201 L C 2.417 179.239 176.870 -0.081 0.000 1.073 201 L CA 1.166 55.943 54.840 -0.105 0.000 0.753 201 L CB -0.229 41.764 42.059 -0.111 0.000 0.890 201 L HN -0.002 nan 8.230 nan 0.000 0.432 202 L N -0.748 120.423 121.223 -0.086 0.000 2.083 202 L HA -0.222 4.120 4.340 0.004 0.000 0.209 202 L C 2.799 179.624 176.870 -0.075 0.000 1.083 202 L CA 1.292 56.089 54.840 -0.072 0.000 0.752 202 L CB -0.555 41.462 42.059 -0.069 0.000 0.899 202 L HN 0.258 nan 8.230 nan 0.000 0.433 203 R N 0.083 120.536 120.500 -0.078 0.000 2.073 203 R HA -0.110 4.233 4.340 0.004 0.000 0.229 203 R C 1.801 178.058 176.300 -0.072 0.000 1.120 203 R CA 1.210 57.266 56.100 -0.075 0.000 0.967 203 R CB -0.009 30.247 30.300 -0.072 0.000 0.862 203 R HN 0.409 nan 8.270 nan 0.000 0.436 204 E N -0.381 119.779 120.200 -0.068 0.000 2.472 204 E HA 0.101 4.453 4.350 0.004 0.000 0.196 204 E C -0.277 176.285 176.600 -0.063 0.000 1.033 204 E CA -0.120 56.244 56.400 -0.060 0.000 0.886 204 E CB 0.864 30.536 29.700 -0.048 0.000 0.944 204 E HN -0.010 nan 8.360 nan 0.000 0.492 205 S N 1.139 116.796 115.700 -0.073 0.000 2.525 205 S HA 0.089 4.561 4.470 0.004 0.000 0.278 205 S C 0.324 174.831 174.600 -0.155 0.000 1.234 205 S CA -0.595 57.559 58.200 -0.077 0.000 1.058 205 S CB 1.004 64.176 63.200 -0.047 0.000 0.983 205 S HN 0.127 nan 8.310 nan 0.000 0.495 206 D N 0.934 121.205 120.400 -0.214 0.000 2.305 206 D HA 0.127 4.769 4.640 0.004 0.000 0.206 206 D C -0.547 175.225 176.300 -0.880 0.000 0.974 206 D CA 1.055 54.748 54.000 -0.512 0.000 0.871 206 D CB 0.250 40.737 40.800 -0.520 0.000 0.947 206 D HN 0.352 nan 8.370 nan 0.000 0.516 207 F N 0.064 119.944 119.950 -0.117 0.000 2.574 207 F HA 0.294 4.823 4.527 0.003 0.000 0.313 207 F C -0.409 175.321 175.800 -0.117 0.000 1.130 207 F CA -1.003 56.909 58.000 -0.146 0.000 0.936 207 F CB 2.062 40.948 39.000 -0.189 0.000 1.219 207 F HN -0.451 nan 8.300 nan 0.000 0.445 208 V N 4.263 124.207 119.914 0.050 0.000 2.350 208 V HA 0.477 4.599 4.120 0.004 0.000 0.285 208 V C -0.644 175.443 176.094 -0.011 0.000 1.014 208 V CA -0.770 61.533 62.300 0.006 0.000 0.831 208 V CB 1.526 33.334 31.823 -0.026 0.000 1.000 208 V HN 0.511 nan 8.190 nan 0.000 0.433 209 V N 6.728 126.635 119.914 -0.013 0.000 2.347 209 V HA 0.426 4.548 4.120 0.004 0.000 0.280 209 V C 0.063 176.137 176.094 -0.033 0.000 1.021 209 V CA -0.486 61.790 62.300 -0.040 0.000 0.847 209 V CB 1.468 33.264 31.823 -0.045 0.000 0.990 209 V HN 0.640 nan 8.190 nan 0.000 0.444 210 L N 4.262 125.453 121.223 -0.054 0.000 2.349 210 L HA 0.701 5.043 4.340 0.004 0.000 0.275 210 L C 0.595 177.429 176.870 -0.060 0.000 1.115 210 L CA -0.040 54.768 54.840 -0.054 0.000 0.820 210 L CB 1.176 43.189 42.059 -0.076 0.000 1.135 210 L HN 0.771 nan 8.230 nan 0.000 0.445 211 A N 3.516 126.306 122.820 -0.050 0.000 3.368 211 A HA 0.494 4.816 4.320 0.004 0.000 0.211 211 A C -0.600 176.951 177.584 -0.054 0.000 1.004 211 A CA -0.380 51.625 52.037 -0.054 0.000 1.059 211 A CB 0.269 19.244 19.000 -0.042 0.000 1.298 211 A HN 0.420 nan 8.150 nan 0.000 0.613 212 V N -2.572 117.307 119.914 -0.058 0.000 2.815 212 V HA 0.872 4.994 4.120 0.004 0.000 0.314 212 V C -2.978 173.076 176.094 -0.067 0.000 1.064 212 V CA -2.541 59.724 62.300 -0.057 0.000 0.952 212 V CB 1.200 32.995 31.823 -0.047 0.000 1.020 212 V HN 0.223 nan 8.190 nan 0.000 0.439 213 P HA 0.323 nan 4.420 nan 0.000 0.272 213 P C -0.787 176.470 177.300 -0.072 0.000 1.223 213 P CA -0.396 62.640 63.100 -0.107 0.000 0.784 213 P CB 0.458 32.079 31.700 -0.132 0.000 0.923 214 L N 3.123 124.300 121.223 -0.076 0.000 2.363 214 L HA 0.354 4.697 4.340 0.004 0.000 0.286 214 L C 0.176 177.045 176.870 -0.003 0.000 1.106 214 L CA 0.717 55.544 54.840 -0.021 0.000 0.859 214 L CB -1.003 41.051 42.059 -0.009 0.000 1.223 214 L HN 0.543 nan 8.230 nan 0.000 0.446 215 T N 1.039 115.609 114.554 0.028 0.000 2.773 215 T HA 0.502 4.855 4.350 0.004 0.000 0.278 215 T C 1.117 175.855 174.700 0.064 0.000 1.011 215 T CA -0.766 61.356 62.100 0.037 0.000 1.014 215 T CB 1.033 69.920 68.868 0.031 0.000 1.293 215 T HN 0.520 nan 8.240 nan 0.000 0.554 216 R N 0.005 120.532 120.500 0.045 0.000 2.092 216 R HA -0.009 4.333 4.340 0.004 0.000 0.231 216 R C 2.090 178.436 176.300 0.077 0.000 1.119 216 R CA 1.415 57.538 56.100 0.039 0.000 0.970 216 R CB -0.366 29.941 30.300 0.011 0.000 0.864 216 R HN 0.707 nan 8.270 nan 0.000 0.440 217 E N 0.626 120.867 120.200 0.068 0.000 2.347 217 E HA -0.100 4.252 4.350 0.004 0.000 0.196 217 E C 1.355 178.010 176.600 0.091 0.000 1.008 217 E CA 1.422 57.868 56.400 0.077 0.000 0.852 217 E CB 0.134 29.873 29.700 0.064 0.000 0.783 217 E HN 0.376 nan 8.360 nan 0.000 0.505 218 T N -2.907 111.703 114.554 0.092 0.000 3.023 218 T HA 0.068 4.420 4.350 0.004 0.000 0.253 218 T C 0.410 175.171 174.700 0.102 0.000 1.038 218 T CA -0.530 61.618 62.100 0.081 0.000 0.962 218 T CB -0.567 68.326 68.868 0.041 0.000 1.018 218 T HN 0.113 nan 8.240 nan 0.000 0.521 219 Y N 3.511 123.818 120.300 0.011 0.000 2.717 219 Y HA 0.064 4.617 4.550 0.004 0.000 0.330 219 Y C 0.979 176.929 175.900 0.084 0.000 1.217 219 Y CA 0.136 58.234 58.100 -0.003 0.000 1.506 219 Y CB -0.588 37.827 38.460 -0.075 0.000 1.268 219 Y HN 0.512 nan 8.280 nan 0.000 0.561 220 H N 4.148 122.865 119.070 -0.587 0.000 2.636 220 H HA -0.309 4.249 4.556 0.004 0.000 0.312 220 H C 1.566 176.804 175.328 -0.151 0.000 1.106 220 H CA 0.496 56.301 56.048 -0.405 0.000 1.139 220 H CB -0.660 28.843 29.762 -0.432 0.000 1.423 220 H HN 0.832 nan 8.280 nan 0.000 0.407 221 L N -0.020 121.211 121.223 0.015 0.000 2.081 221 L HA -0.154 4.188 4.340 0.004 0.000 0.212 221 L C 0.731 177.603 176.870 0.004 0.000 1.080 221 L CA 1.491 56.351 54.840 0.033 0.000 0.754 221 L CB 0.106 42.189 42.059 0.039 0.000 0.893 221 L HN 0.142 nan 8.230 nan 0.000 0.433 222 I N 1.074 121.620 120.570 -0.040 0.000 2.291 222 I HA 0.148 4.320 4.170 0.004 0.000 0.290 222 I C -0.123 175.932 176.117 -0.103 0.000 1.050 222 I CA -0.171 61.093 61.300 -0.060 0.000 1.245 222 I CB 0.618 38.572 38.000 -0.076 0.000 1.405 222 I HN 0.301 nan 8.210 nan 0.000 0.478 223 N N 3.555 122.220 118.700 -0.060 0.000 2.815 223 N HA 0.308 5.050 4.740 0.004 0.000 0.315 223 N C 0.737 176.248 175.510 0.001 0.000 1.320 223 N CA -0.875 52.133 53.050 -0.069 0.000 0.846 223 N CB 0.303 38.779 38.487 -0.017 0.000 1.344 223 N HN 0.430 nan 8.380 nan 0.000 0.593 224 E N -0.288 119.935 120.200 0.038 0.000 2.097 224 E HA -0.336 4.016 4.350 0.004 0.000 0.196 224 E C 1.187 177.900 176.600 0.190 0.000 1.000 224 E CA 1.467 57.974 56.400 0.179 0.000 0.804 224 E CB 0.010 29.826 29.700 0.193 0.000 0.740 224 E HN 0.711 nan 8.360 nan 0.000 0.454 225 E N 0.387 120.631 120.200 0.073 0.000 2.013 225 E HA -0.267 4.085 4.350 0.004 0.000 0.202 225 E C 2.211 178.812 176.600 0.002 0.000 1.018 225 E CA 1.567 57.974 56.400 0.012 0.000 0.834 225 E CB -0.068 29.630 29.700 -0.004 0.000 0.770 225 E HN 0.194 nan 8.360 nan 0.000 0.459 226 R N 0.047 120.550 120.500 0.005 0.000 2.159 226 R HA -0.119 4.223 4.340 0.004 0.000 0.237 226 R C 2.553 178.867 176.300 0.023 0.000 1.131 226 R CA 1.014 57.108 56.100 -0.009 0.000 0.982 226 R CB -0.316 29.973 30.300 -0.018 0.000 0.868 226 R HN 0.342 nan 8.270 nan 0.000 0.453 227 L N 0.595 121.874 121.223 0.094 0.000 2.275 227 L HA -0.172 4.170 4.340 0.004 0.000 0.215 227 L C 1.942 178.974 176.870 0.271 0.000 1.119 227 L CA 1.368 56.320 54.840 0.187 0.000 0.790 227 L CB -0.183 42.031 42.059 0.260 0.000 0.919 227 L HN 0.162 nan 8.230 nan 0.000 0.443 228 K N -0.051 120.411 120.400 0.105 0.000 2.186 228 K HA -0.000 4.322 4.320 0.004 0.000 0.202 228 K C 1.937 178.461 176.600 -0.127 0.000 1.052 228 K CA 0.709 56.890 56.287 -0.176 0.000 0.965 228 K CB 0.012 32.238 32.500 -0.456 0.000 0.746 228 K HN 0.234 nan 8.250 nan 0.000 0.457 229 L N 0.785 121.959 121.223 -0.081 0.000 2.353 229 L HA -0.046 4.296 4.340 0.004 0.000 0.220 229 L C 1.137 177.967 176.870 -0.066 0.000 1.133 229 L CA 0.435 55.226 54.840 -0.081 0.000 0.798 229 L CB -0.546 41.469 42.059 -0.073 0.000 0.922 229 L HN 0.242 nan 8.230 nan 0.000 0.445 230 M N 0.101 119.678 119.600 -0.038 0.000 2.241 230 M HA 0.149 4.631 4.480 0.004 0.000 0.335 230 M C 0.453 176.723 176.300 -0.051 0.000 1.122 230 M CA 0.115 55.389 55.300 -0.044 0.000 1.164 230 M CB 0.818 33.403 32.600 -0.025 0.000 1.459 230 M HN -0.029 nan 8.290 nan 0.000 0.461 231 K N 1.358 121.709 120.400 -0.082 0.000 2.336 231 K HA 0.033 4.355 4.320 0.004 0.000 0.262 231 K C 0.517 177.073 176.600 -0.074 0.000 0.992 231 K CA 0.011 56.245 56.287 -0.088 0.000 0.927 231 K CB 0.495 32.919 32.500 -0.125 0.000 0.956 231 K HN 0.532 nan 8.250 nan 0.000 0.495 232 K N 0.535 120.905 120.400 -0.051 0.000 2.439 232 K HA -0.079 4.243 4.320 0.004 0.000 0.197 232 K C 1.486 178.043 176.600 -0.073 0.000 1.041 232 K CA 1.400 57.677 56.287 -0.018 0.000 0.970 232 K CB 0.081 32.588 32.500 0.013 0.000 0.773 232 K HN 0.711 nan 8.250 nan 0.000 0.479 233 T N -2.595 111.864 114.554 -0.159 0.000 3.023 233 T HA 0.312 4.665 4.350 0.004 0.000 0.253 233 T C 0.661 174.963 174.700 -0.663 0.000 1.038 233 T CA -0.448 61.427 62.100 -0.374 0.000 0.962 233 T CB 0.376 69.138 68.868 -0.177 0.000 1.018 233 T HN 0.035 nan 8.240 nan 0.000 0.521 234 A N 1.454 124.016 122.820 -0.429 0.000 2.351 234 A HA 0.691 5.014 4.320 0.004 0.000 0.257 234 A C -0.034 177.323 177.584 -0.379 0.000 1.087 234 A CA -0.610 51.148 52.037 -0.465 0.000 0.798 234 A CB 0.050 18.870 19.000 -0.300 0.000 1.033 234 A HN 0.563 nan 8.150 nan 0.000 0.488 235 I N 0.976 121.338 120.570 -0.346 0.000 2.493 235 I HA 0.338 4.510 4.170 0.004 0.000 0.298 235 I C -0.773 175.321 176.117 -0.039 0.000 0.998 235 I CA -0.747 60.479 61.300 -0.124 0.000 1.137 235 I CB 1.803 39.831 38.000 0.047 0.000 1.310 235 I HN 0.535 nan 8.210 nan 0.000 0.445 236 L N 6.937 128.131 121.223 -0.047 0.000 2.296 236 L HA 0.573 4.915 4.340 0.004 0.000 0.286 236 L C -1.061 175.773 176.870 -0.061 0.000 1.023 236 L CA -0.118 54.692 54.840 -0.051 0.000 0.812 236 L CB 1.112 43.131 42.059 -0.067 0.000 1.223 236 L HN 0.344 nan 8.230 nan 0.000 0.421 237 I N 4.854 125.382 120.570 -0.071 0.000 2.418 237 I HA 0.404 4.576 4.170 0.004 0.000 0.287 237 I C -0.556 175.491 176.117 -0.117 0.000 1.008 237 I CA -0.268 60.970 61.300 -0.103 0.000 1.104 237 I CB 1.570 39.494 38.000 -0.127 0.000 1.264 237 I HN 0.575 nan 8.210 nan 0.000 0.438 238 N N 7.152 125.762 118.700 -0.151 0.000 2.564 238 N HA 0.350 5.092 4.740 0.004 0.000 0.248 238 N C -0.150 175.232 175.510 -0.214 0.000 0.986 238 N CA -0.452 52.491 53.050 -0.179 0.000 0.921 238 N CB 0.848 39.207 38.487 -0.213 0.000 1.136 238 N HN 0.510 nan 8.380 nan 0.000 0.509 239 I N 1.253 121.721 120.570 -0.170 0.000 3.856 239 I HA 0.489 4.661 4.170 0.004 0.000 0.330 239 I C 0.333 176.356 176.117 -0.157 0.000 1.546 239 I CA -0.384 60.814 61.300 -0.170 0.000 1.132 239 I CB -0.620 37.314 38.000 -0.110 0.000 1.157 239 I HN 0.298 nan 8.210 nan 0.000 0.440 240 A N 2.002 124.722 122.820 -0.165 0.000 3.272 240 A HA 0.555 4.877 4.320 0.004 0.000 0.201 240 A C 0.767 178.252 177.584 -0.164 0.000 2.039 240 A CA 0.150 52.106 52.037 -0.134 0.000 0.955 240 A CB 0.356 19.290 19.000 -0.110 0.000 1.292 240 A HN 0.344 nan 8.150 nan 0.000 0.453 241 R N -1.581 118.824 120.500 -0.159 0.000 2.744 241 R HA 0.408 4.750 4.340 0.004 0.000 0.279 241 R C 0.925 177.116 176.300 -0.182 0.000 0.977 241 R CA 0.163 56.171 56.100 -0.153 0.000 0.906 241 R CB 1.431 31.685 30.300 -0.078 0.000 1.197 241 R HN 0.566 nan 8.270 nan 0.000 0.463 242 G N 1.246 109.928 108.800 -0.198 0.000 2.443 242 G HA2 -0.209 3.753 3.960 0.004 0.000 0.219 242 G HA3 -0.209 3.753 3.960 0.004 0.000 0.219 242 G C 0.932 175.753 174.900 -0.133 0.000 1.131 242 G CA 0.480 45.450 45.100 -0.216 0.000 0.775 242 G HN 0.405 nan 8.290 nan 0.000 0.547 243 K N 0.109 120.471 120.400 -0.062 0.000 2.486 243 K HA 0.099 4.421 4.320 0.004 0.000 0.194 243 K C 1.947 178.491 176.600 -0.093 0.000 1.033 243 K CA 0.039 56.305 56.287 -0.034 0.000 1.004 243 K CB 0.242 32.803 32.500 0.101 0.000 0.798 243 K HN 0.232 nan 8.250 nan 0.000 0.495 244 V N 1.157 121.020 119.914 -0.085 0.000 3.510 244 V HA -0.042 4.080 4.120 0.004 0.000 0.270 244 V C 0.488 176.518 176.094 -0.107 0.000 1.201 244 V CA 0.689 62.941 62.300 -0.080 0.000 1.166 244 V CB -0.151 31.626 31.823 -0.076 0.000 0.825 244 V HN -0.079 nan 8.190 nan 0.000 0.484 245 V N -0.320 119.508 119.914 -0.144 0.000 2.760 245 V HA 0.351 4.473 4.120 0.004 0.000 0.309 245 V C -0.687 175.205 176.094 -0.337 0.000 1.077 245 V CA -0.957 61.220 62.300 -0.205 0.000 0.910 245 V CB 2.332 34.044 31.823 -0.185 0.000 1.008 245 V HN 0.176 nan 8.190 nan 0.000 0.424 246 D N 2.813 122.886 120.400 -0.546 0.000 2.402 246 D HA 0.093 4.735 4.640 0.004 0.000 0.235 246 D C 1.220 177.306 176.300 -0.356 0.000 1.226 246 D CA 0.094 53.613 54.000 -0.801 0.000 0.918 246 D CB 1.534 41.819 40.800 -0.858 0.000 1.043 246 D HN 0.648 nan 8.370 nan 0.000 0.506 247 T N 3.114 117.526 114.554 -0.237 0.000 2.737 247 T HA -0.195 4.157 4.350 0.004 0.000 0.269 247 T C 1.694 176.334 174.700 -0.099 0.000 1.040 247 T CA 0.847 62.871 62.100 -0.128 0.000 1.142 247 T CB -0.024 68.799 68.868 -0.075 0.000 0.861 247 T HN 0.432 nan 8.240 nan 0.000 0.456 248 N N 1.179 119.820 118.700 -0.098 0.000 2.084 248 N HA -0.067 4.675 4.740 0.004 0.000 0.190 248 N C 2.112 177.547 175.510 -0.124 0.000 1.030 248 N CA 1.588 54.590 53.050 -0.081 0.000 0.849 248 N CB -0.386 38.071 38.487 -0.050 0.000 1.012 248 N HN 0.429 nan 8.380 nan 0.000 0.423 249 A N 1.220 123.949 122.820 -0.151 0.000 1.877 249 A HA -0.123 4.199 4.320 0.004 0.000 0.216 249 A C 2.250 179.685 177.584 -0.247 0.000 1.186 249 A CA 1.160 53.095 52.037 -0.170 0.000 0.620 249 A CB -0.939 17.983 19.000 -0.129 0.000 0.822 249 A HN 0.348 nan 8.150 nan 0.000 0.443 250 L N 0.191 121.292 121.223 -0.205 0.000 2.043 250 L HA -0.159 4.183 4.340 0.004 0.000 0.212 250 L C 2.320 179.056 176.870 -0.224 0.000 1.075 250 L CA 2.112 56.832 54.840 -0.201 0.000 0.752 250 L CB -0.561 41.413 42.059 -0.142 0.000 0.891 250 L HN 0.165 nan 8.230 nan 0.000 0.432 251 V N -0.292 119.514 119.914 -0.179 0.000 2.515 251 V HA -0.268 3.854 4.120 0.004 0.000 0.250 251 V C 2.608 178.556 176.094 -0.244 0.000 1.058 251 V CA 1.978 64.181 62.300 -0.162 0.000 1.064 251 V CB -0.773 30.987 31.823 -0.106 0.000 0.675 251 V HN 0.551 nan 8.190 nan 0.000 0.461 252 K N 0.751 120.964 120.400 -0.312 0.000 2.001 252 K HA -0.133 4.189 4.320 0.004 0.000 0.208 252 K C 2.217 178.366 176.600 -0.752 0.000 1.048 252 K CA 1.519 57.560 56.287 -0.411 0.000 0.932 252 K CB -0.372 31.908 32.500 -0.367 0.000 0.715 252 K HN 0.378 nan 8.250 nan 0.000 0.437 253 A N 1.258 123.471 122.820 -1.011 0.000 1.978 253 A HA -0.121 4.201 4.320 0.004 0.000 0.220 253 A C 2.087 179.256 177.584 -0.691 0.000 1.170 253 A CA 1.294 52.517 52.037 -1.357 0.000 0.636 253 A CB -0.483 18.058 19.000 -0.766 0.000 0.810 253 A HN 0.351 nan 8.150 nan 0.000 0.448 254 L N -1.264 119.715 121.223 -0.407 0.000 2.095 254 L HA -0.079 4.263 4.340 0.004 0.000 0.204 254 L C 2.572 179.328 176.870 -0.189 0.000 1.080 254 L CA 1.226 55.932 54.840 -0.224 0.000 0.759 254 L CB -0.312 41.661 42.059 -0.143 0.000 0.914 254 L HN 0.285 nan 8.230 nan 0.000 0.439 255 K N -0.196 120.079 120.400 -0.208 0.000 2.097 255 K HA -0.182 4.141 4.320 0.004 0.000 0.205 255 K C 2.022 178.544 176.600 -0.130 0.000 1.050 255 K CA 1.119 57.321 56.287 -0.142 0.000 0.938 255 K CB 0.072 32.495 32.500 -0.128 0.000 0.718 255 K HN 0.086 nan 8.250 nan 0.000 0.442 256 E N -0.552 119.515 120.200 -0.222 0.000 2.106 256 E HA -0.089 4.263 4.350 0.004 0.000 0.192 256 E C 0.908 177.533 176.600 0.041 0.000 0.984 256 E CA 1.294 57.638 56.400 -0.094 0.000 0.806 256 E CB 0.155 29.752 29.700 -0.171 0.000 0.750 256 E HN 0.479 nan 8.360 nan 0.000 0.458 257 G N -1.400 107.379 108.800 -0.035 0.000 2.143 257 G HA2 -0.161 3.801 3.960 0.004 0.000 0.175 257 G HA3 -0.161 3.801 3.960 0.004 0.000 0.175 257 G C 0.409 175.453 174.900 0.241 0.000 1.004 257 G CA 0.135 45.289 45.100 0.090 0.000 0.671 257 G HN 0.113 nan 8.290 nan 0.000 0.512 258 W N 0.622 121.895 121.300 -0.046 0.000 2.374 258 W HA 0.327 4.989 4.660 0.003 0.000 0.288 258 W C 1.488 177.962 176.519 -0.075 0.000 1.218 258 W CA 0.984 58.295 57.345 -0.057 0.000 1.245 258 W CB -0.482 28.943 29.460 -0.057 0.000 1.126 258 W HN 0.546 nan 8.180 nan 0.000 0.545 259 I N -3.939 116.697 120.570 0.110 0.000 3.074 259 I HA 0.686 4.858 4.170 0.004 0.000 0.310 259 I C 0.868 176.957 176.117 -0.048 0.000 1.153 259 I CA -1.019 60.274 61.300 -0.012 0.000 0.993 259 I CB 0.962 38.938 38.000 -0.041 0.000 1.237 259 I HN -0.191 nan 8.210 nan 0.000 0.443 260 A N 2.887 125.637 122.820 -0.117 0.000 1.897 260 A HA 0.558 4.880 4.320 0.004 0.000 0.215 260 A C 1.116 178.687 177.584 -0.021 0.000 1.181 260 A CA 1.410 53.404 52.037 -0.072 0.000 0.620 260 A CB -0.644 18.207 19.000 -0.248 0.000 0.821 260 A HN 1.488 nan 8.150 nan 0.000 0.443 261 G N -3.412 105.353 108.800 -0.058 0.000 2.430 261 G HA2 0.645 4.607 3.960 0.004 0.000 0.300 261 G HA3 0.645 4.607 3.960 0.004 0.000 0.300 261 G C -1.397 173.479 174.900 -0.039 0.000 1.330 261 G CA 0.074 45.160 45.100 -0.023 0.000 0.813 261 G HN 1.258 nan 8.290 nan 0.000 0.487 262 A N -1.342 121.463 122.820 -0.025 0.000 2.549 262 A HA 0.890 5.212 4.320 0.004 0.000 0.297 262 A C -0.174 177.391 177.584 -0.032 0.000 1.061 262 A CA 0.046 52.060 52.037 -0.038 0.000 0.690 262 A CB 1.841 20.810 19.000 -0.051 0.000 1.287 262 A HN 2.112 nan 8.150 nan 0.000 0.402 263 G N 1.110 109.876 108.800 -0.057 0.000 2.468 263 G HA2 0.569 4.532 3.960 0.004 0.000 0.315 263 G HA3 0.569 4.532 3.960 0.004 0.000 0.315 263 G C -0.796 174.041 174.900 -0.105 0.000 1.203 263 G CA -0.332 44.728 45.100 -0.066 0.000 0.962 263 G HN 0.631 nan 8.290 nan 0.000 0.476 264 L N 2.278 123.439 121.223 -0.103 0.000 2.325 264 L HA 0.385 4.727 4.340 0.004 0.000 0.281 264 L C 0.349 177.032 176.870 -0.312 0.000 1.004 264 L CA -0.698 53.992 54.840 -0.249 0.000 0.823 264 L CB 2.208 44.107 42.059 -0.267 0.000 1.236 264 L HN 0.570 nan 8.230 nan 0.000 0.415 265 D N 1.663 121.828 120.400 -0.393 0.000 2.388 265 D HA 0.071 4.713 4.640 0.004 0.000 0.208 265 D C 0.052 176.022 176.300 -0.551 0.000 1.035 265 D CA 0.316 54.130 54.000 -0.310 0.000 0.875 265 D CB 0.893 41.574 40.800 -0.199 0.000 0.984 265 D HN 0.254 nan 8.370 nan 0.000 0.508 266 V N -1.728 117.671 119.914 -0.858 0.000 2.823 266 V HA 0.717 4.839 4.120 0.004 0.000 0.312 266 V C -0.770 174.628 176.094 -1.159 0.000 1.072 266 V CA -0.988 60.781 62.300 -0.886 0.000 0.937 266 V CB 1.412 32.838 31.823 -0.662 0.000 1.013 266 V HN -0.104 nan 8.190 nan 0.000 0.430 267 F N 0.197 120.020 119.950 -0.212 0.000 2.654 267 F HA 0.610 5.139 4.527 0.003 0.000 0.334 267 F C 1.421 177.072 175.800 -0.248 0.000 1.078 267 F CA -0.892 56.918 58.000 -0.317 0.000 0.986 267 F CB 1.634 40.371 39.000 -0.439 0.000 1.362 267 F HN 0.557 nan 8.300 nan 0.000 0.498 268 E N -0.071 120.049 120.200 -0.135 0.000 2.072 268 E HA -0.103 4.250 4.350 0.004 0.000 0.190 268 E C 0.114 176.752 176.600 0.063 0.000 0.982 268 E CA 0.911 57.294 56.400 -0.030 0.000 0.803 268 E CB 0.262 29.950 29.700 -0.020 0.000 0.755 268 E HN 0.530 nan 8.360 nan 0.000 0.453 269 E N 0.959 121.219 120.200 0.101 0.000 2.199 269 E HA 0.206 4.558 4.350 0.004 0.000 0.269 269 E C -1.276 175.491 176.600 0.279 0.000 0.899 269 E CA -0.359 56.166 56.400 0.209 0.000 0.772 269 E CB 1.337 31.198 29.700 0.268 0.000 1.155 269 E HN -0.057 nan 8.360 nan 0.000 0.408 270 E N 3.777 124.113 120.200 0.228 0.000 2.308 270 E HA 0.336 4.688 4.350 0.004 0.000 0.275 270 E C -2.321 174.381 176.600 0.171 0.000 0.890 270 E CA -1.971 54.572 56.400 0.239 0.000 0.754 270 E CB 1.660 31.527 29.700 0.277 0.000 1.207 270 E HN 0.526 nan 8.360 nan 0.000 0.426 271 P HA 0.002 nan 4.420 nan 0.000 0.268 271 P C -1.291 176.122 177.300 0.189 0.000 1.205 271 P CA -0.042 63.154 63.100 0.161 0.000 0.771 271 P CB 0.514 32.283 31.700 0.115 0.000 0.858 272 Y N 2.244 122.532 120.300 -0.021 0.000 2.387 272 Y HA 0.458 5.010 4.550 0.003 0.000 0.330 272 Y C -1.139 174.767 175.900 0.011 0.000 1.133 272 Y CA -0.992 57.056 58.100 -0.086 0.000 1.152 272 Y CB 1.351 39.606 38.460 -0.341 0.000 1.215 272 Y HN 0.423 nan 8.280 nan 0.000 0.466 273 Y N 6.042 125.767 120.300 -0.958 0.000 2.330 273 Y HA 0.373 4.925 4.550 0.003 0.000 0.324 273 Y C -1.712 173.326 175.900 -1.438 0.000 1.093 273 Y CA -0.926 56.591 58.100 -0.972 0.000 1.103 273 Y CB 0.932 39.130 38.460 -0.438 0.000 1.183 273 Y HN 0.704 nan 8.280 nan 0.000 0.433 274 N N 5.335 122.445 118.700 -2.650 0.000 2.549 274 N HA 0.129 4.871 4.740 0.004 0.000 0.281 274 N C 0.402 174.970 175.510 -1.570 0.000 1.084 274 N CA -0.164 51.895 53.050 -1.651 0.000 0.862 274 N CB 1.649 39.551 38.487 -0.975 0.000 1.333 274 N HN 1.038 nan 8.380 nan 0.000 0.523 275 E N 2.441 122.049 120.200 -0.986 0.000 2.038 275 E HA -0.192 4.160 4.350 0.004 0.000 0.195 275 E C 0.625 177.050 176.600 -0.291 0.000 1.000 275 E CA 1.425 57.516 56.400 -0.515 0.000 0.803 275 E CB 0.280 29.873 29.700 -0.179 0.000 0.750 275 E HN 0.522 nan 8.360 nan 0.000 0.448 276 E N 0.419 120.477 120.200 -0.237 0.000 2.058 276 E HA -0.208 4.144 4.350 0.004 0.000 0.194 276 E C 2.194 178.737 176.600 -0.093 0.000 0.997 276 E CA 0.834 57.154 56.400 -0.133 0.000 0.801 276 E CB -0.411 29.220 29.700 -0.115 0.000 0.746 276 E HN 0.276 nan 8.360 nan 0.000 0.450 277 L N 0.280 121.433 121.223 -0.116 0.000 2.005 277 L HA -0.114 4.228 4.340 0.004 0.000 0.207 277 L C 2.063 179.054 176.870 0.203 0.000 1.072 277 L CA 1.483 56.348 54.840 0.042 0.000 0.744 277 L CB -0.578 41.550 42.059 0.115 0.000 0.895 277 L HN -0.029 nan 8.230 nan 0.000 0.433 278 F N 0.201 120.052 119.950 -0.165 0.000 2.583 278 F HA -0.098 4.431 4.527 0.003 0.000 0.297 278 F C 2.231 177.978 175.800 -0.088 0.000 1.131 278 F CA 0.598 58.512 58.000 -0.143 0.000 1.467 278 F CB -1.174 37.675 39.000 -0.251 0.000 1.097 278 F HN 0.224 nan 8.300 nan 0.000 0.586 279 K N -0.143 120.315 120.400 0.095 0.000 2.262 279 K HA 0.089 4.411 4.320 0.004 0.000 0.200 279 K C 0.621 177.234 176.600 0.021 0.000 1.049 279 K CA 0.204 56.514 56.287 0.039 0.000 0.979 279 K CB 0.105 32.605 32.500 0.001 0.000 0.773 279 K HN 0.156 nan 8.250 nan 0.000 0.474 280 L N 1.654 122.892 121.223 0.025 0.000 2.367 280 L HA 0.055 4.397 4.340 0.004 0.000 0.275 280 L C 0.208 177.084 176.870 0.011 0.000 1.129 280 L CA -0.141 54.703 54.840 0.006 0.000 0.839 280 L CB 0.695 42.756 42.059 0.003 0.000 1.133 280 L HN -0.007 nan 8.230 nan 0.000 0.453 281 D N 0.453 120.850 120.400 -0.005 0.000 2.340 281 D HA -0.075 4.567 4.640 0.004 0.000 0.220 281 D C 1.181 177.505 176.300 0.040 0.000 1.039 281 D CA 0.405 54.406 54.000 0.002 0.000 0.866 281 D CB 0.121 40.896 40.800 -0.041 0.000 0.913 281 D HN 0.538 nan 8.370 nan 0.000 0.523 282 N N 0.251 118.974 118.700 0.038 0.000 2.251 282 N HA 0.006 4.748 4.740 0.004 0.000 0.217 282 N C -0.465 175.075 175.510 0.049 0.000 1.124 282 N CA -0.013 53.080 53.050 0.072 0.000 0.843 282 N CB 0.536 39.057 38.487 0.057 0.000 1.024 282 N HN -0.081 nan 8.380 nan 0.000 0.501 283 V N 0.524 120.462 119.914 0.041 0.000 2.680 283 V HA 0.461 4.583 4.120 0.004 0.000 0.309 283 V C -0.692 175.419 176.094 0.028 0.000 1.052 283 V CA -0.848 61.473 62.300 0.034 0.000 0.908 283 V CB 2.535 34.389 31.823 0.052 0.000 1.001 283 V HN -0.077 nan 8.190 nan 0.000 0.431 284 V N 6.039 125.964 119.914 0.019 0.000 2.531 284 V HA 0.553 4.675 4.120 0.004 0.000 0.301 284 V C -0.600 175.504 176.094 0.017 0.000 1.034 284 V CA -0.439 61.864 62.300 0.006 0.000 0.865 284 V CB 1.702 33.522 31.823 -0.004 0.000 0.995 284 V HN 0.636 nan 8.190 nan 0.000 0.424 285 L N 4.638 125.868 121.223 0.010 0.000 2.346 285 L HA 0.903 5.245 4.340 0.004 0.000 0.274 285 L C -0.024 176.885 176.870 0.065 0.000 1.007 285 L CA -0.422 54.464 54.840 0.077 0.000 0.818 285 L CB 2.418 44.473 42.059 -0.006 0.000 1.284 285 L HN 0.762 nan 8.230 nan 0.000 0.424 286 T N -1.556 113.084 114.554 0.142 0.000 2.952 286 T HA 0.435 4.787 4.350 0.004 0.000 0.305 286 T C -2.766 172.066 174.700 0.219 0.000 1.064 286 T CA -1.907 60.259 62.100 0.109 0.000 1.008 286 T CB 2.094 70.993 68.868 0.050 0.000 1.078 286 T HN 0.393 nan 8.240 nan 0.000 0.459 287 P HA 0.114 nan 4.420 nan 0.000 0.231 287 P C 0.164 177.634 177.300 0.283 0.000 1.756 287 P CA 0.347 63.596 63.100 0.249 0.000 0.990 287 P CB -1.294 30.494 31.700 0.146 0.000 1.973 288 H N 1.908 121.070 119.070 0.153 0.000 2.677 288 H HA -0.129 4.429 4.556 0.004 0.000 0.321 288 H C 0.682 176.027 175.328 0.029 0.000 1.171 288 H CA -0.277 55.812 56.048 0.068 0.000 1.139 288 H CB -0.336 29.481 29.762 0.092 0.000 1.515 288 H HN 0.344 nan 8.280 nan 0.000 0.423 289 I N -1.551 119.117 120.570 0.163 0.000 3.889 289 I HA 0.309 4.481 4.170 0.004 0.000 0.332 289 I C 1.793 177.937 176.117 0.045 0.000 1.493 289 I CA 0.638 61.983 61.300 0.075 0.000 1.158 289 I CB -0.592 37.426 38.000 0.030 0.000 1.117 289 I HN 0.393 nan 8.210 nan 0.000 0.411 290 G N 2.546 111.395 108.800 0.081 0.000 2.574 290 G HA2 -0.355 3.607 3.960 0.004 0.000 0.220 290 G HA3 -0.355 3.607 3.960 0.004 0.000 0.220 290 G C 1.354 176.255 174.900 0.000 0.000 1.173 290 G CA 1.577 46.696 45.100 0.030 0.000 0.772 290 G HN 0.648 nan 8.290 nan 0.000 0.585 291 S N -0.213 115.483 115.700 -0.007 0.000 2.577 291 S HA 0.578 5.050 4.470 0.004 0.000 0.219 291 S C 1.303 175.867 174.600 -0.061 0.000 0.962 291 S CA 0.568 58.741 58.200 -0.044 0.000 0.921 291 S CB 0.554 63.710 63.200 -0.073 0.000 0.789 291 S HN 0.666 nan 8.310 nan 0.000 0.497 292 A N 2.436 125.221 122.820 -0.059 0.000 3.052 292 A HA 0.504 4.826 4.320 0.004 0.000 0.266 292 A C 0.687 178.171 177.584 -0.168 0.000 1.855 292 A CA -0.070 51.909 52.037 -0.097 0.000 1.473 292 A CB -1.115 17.837 19.000 -0.080 0.000 1.038 292 A HN 0.650 nan 8.150 nan 0.000 0.619 293 S N -0.416 115.196 115.700 -0.147 0.000 2.513 293 S HA 0.620 5.092 4.470 0.004 0.000 0.299 293 S C 0.509 175.028 174.600 -0.136 0.000 1.087 293 S CA -0.601 57.494 58.200 -0.176 0.000 1.012 293 S CB 0.540 63.709 63.200 -0.051 0.000 1.044 293 S HN 0.245 nan 8.310 nan 0.000 0.485 294 F N 2.745 122.708 119.950 0.022 0.000 2.087 294 F HA 0.024 4.554 4.527 0.003 0.000 0.299 294 F C 2.654 178.469 175.800 0.024 0.000 1.100 294 F CA 2.069 60.084 58.000 0.025 0.000 1.226 294 F CB -1.065 37.947 39.000 0.021 0.000 0.983 294 F HN 0.809 nan 8.300 nan 0.000 0.479 295 G N -0.954 107.970 108.800 0.207 0.000 2.408 295 G HA2 -0.068 3.894 3.960 0.004 0.000 0.217 295 G HA3 -0.068 3.894 3.960 0.004 0.000 0.217 295 G C 1.859 176.801 174.900 0.070 0.000 1.150 295 G CA 0.753 45.925 45.100 0.120 0.000 0.776 295 G HN 0.489 nan 8.290 nan 0.000 0.542 296 A N 0.854 123.697 122.820 0.039 0.000 1.873 296 A HA 0.030 4.352 4.320 0.004 0.000 0.215 296 A C 2.478 180.061 177.584 -0.002 0.000 1.186 296 A CA 1.333 53.370 52.037 0.001 0.000 0.616 296 A CB -0.275 18.707 19.000 -0.029 0.000 0.823 296 A HN 0.202 nan 8.150 nan 0.000 0.442 297 R N -0.042 120.470 120.500 0.021 0.000 2.115 297 R HA -0.035 4.307 4.340 0.004 0.000 0.226 297 R C 1.782 178.176 176.300 0.157 0.000 1.100 297 R CA 1.242 57.389 56.100 0.078 0.000 0.980 297 R CB -0.539 29.819 30.300 0.097 0.000 0.875 297 R HN 0.709 nan 8.270 nan 0.000 0.445 298 E N -0.393 119.881 120.200 0.125 0.000 2.112 298 E HA -0.052 4.300 4.350 0.004 0.000 0.190 298 E C 1.940 178.600 176.600 0.101 0.000 0.979 298 E CA 0.942 57.414 56.400 0.120 0.000 0.814 298 E CB -0.052 29.713 29.700 0.109 0.000 0.762 298 E HN 0.410 nan 8.360 nan 0.000 0.460 299 G N 0.791 109.637 108.800 0.077 0.000 2.421 299 G HA2 -0.218 3.744 3.960 0.004 0.000 0.217 299 G HA3 -0.218 3.744 3.960 0.004 0.000 0.217 299 G C 1.534 176.470 174.900 0.060 0.000 1.143 299 G CA 0.313 45.447 45.100 0.057 0.000 0.784 299 G HN 0.078 nan 8.290 nan 0.000 0.541 300 M N 0.869 120.501 119.600 0.053 0.000 2.117 300 M HA 0.045 4.527 4.480 0.004 0.000 0.262 300 M C 3.032 179.459 176.300 0.213 0.000 1.065 300 M CA 1.363 56.682 55.300 0.032 0.000 1.114 300 M CB -0.182 32.277 32.600 -0.235 0.000 1.361 300 M HN 0.288 nan 8.290 nan 0.000 0.408 301 A N 0.448 123.461 122.820 0.321 0.000 1.883 301 A HA -0.212 4.110 4.320 0.004 0.000 0.217 301 A C 1.932 179.586 177.584 0.116 0.000 1.186 301 A CA 1.963 54.143 52.037 0.238 0.000 0.624 301 A CB -0.786 18.295 19.000 0.135 0.000 0.822 301 A HN 0.559 nan 8.150 nan 0.000 0.444 302 E N -0.889 119.366 120.200 0.092 0.000 2.110 302 E HA -0.175 4.178 4.350 0.004 0.000 0.193 302 E C 1.898 178.533 176.600 0.059 0.000 0.988 302 E CA 1.115 57.552 56.400 0.062 0.000 0.804 302 E CB -0.232 29.501 29.700 0.054 0.000 0.745 302 E HN 0.494 nan 8.360 nan 0.000 0.458 303 L N 0.607 121.869 121.223 0.066 0.000 2.093 303 L HA -0.116 4.226 4.340 0.004 0.000 0.208 303 L C 2.168 179.074 176.870 0.060 0.000 1.085 303 L CA 1.224 56.098 54.840 0.056 0.000 0.755 303 L CB -0.212 41.875 42.059 0.047 0.000 0.904 303 L HN -0.067 nan 8.230 nan 0.000 0.435 304 V N -0.021 119.939 119.914 0.078 0.000 2.407 304 V HA -0.289 3.834 4.120 0.004 0.000 0.248 304 V C 2.735 178.838 176.094 0.016 0.000 1.055 304 V CA 1.622 63.961 62.300 0.064 0.000 1.049 304 V CB -1.217 30.666 31.823 0.101 0.000 0.662 304 V HN 0.597 nan 8.190 nan 0.000 0.455 305 A N -0.618 122.211 122.820 0.014 0.000 1.872 305 A HA -0.132 4.190 4.320 0.004 0.000 0.214 305 A C 2.294 179.901 177.584 0.039 0.000 1.187 305 A CA 1.284 53.318 52.037 -0.005 0.000 0.614 305 A CB -0.394 18.611 19.000 0.009 0.000 0.826 305 A HN 0.381 nan 8.150 nan 0.000 0.442 306 K N 0.406 120.837 120.400 0.052 0.000 2.074 306 K HA -0.164 4.158 4.320 0.004 0.000 0.209 306 K C 1.697 178.342 176.600 0.075 0.000 1.048 306 K CA 1.469 57.795 56.287 0.064 0.000 0.926 306 K CB -0.583 31.950 32.500 0.054 0.000 0.713 306 K HN 0.472 nan 8.250 nan 0.000 0.444 307 N N 1.010 119.750 118.700 0.066 0.000 2.120 307 N HA -0.106 4.636 4.740 0.004 0.000 0.188 307 N C 2.066 177.641 175.510 0.108 0.000 1.024 307 N CA 0.930 54.026 53.050 0.077 0.000 0.852 307 N CB -0.191 38.330 38.487 0.057 0.000 1.003 307 N HN 0.158 nan 8.380 nan 0.000 0.424 308 L N 0.928 122.204 121.223 0.089 0.000 2.005 308 L HA -0.078 4.264 4.340 0.004 0.000 0.207 308 L C 2.282 179.374 176.870 0.370 0.000 1.072 308 L CA 0.901 55.839 54.840 0.163 0.000 0.744 308 L CB -0.456 41.527 42.059 -0.126 0.000 0.895 308 L HN 0.077 nan 8.230 nan 0.000 0.433 309 I N 0.023 120.776 120.570 0.305 0.000 2.335 309 I HA -0.295 3.877 4.170 0.004 0.000 0.251 309 I C 2.753 178.984 176.117 0.190 0.000 1.129 309 I CA 1.098 62.592 61.300 0.323 0.000 1.402 309 I CB -0.477 37.653 38.000 0.216 0.000 1.069 309 I HN 0.231 nan 8.210 nan 0.000 0.424 310 A N 0.735 123.640 122.820 0.142 0.000 1.872 310 A HA -0.217 4.105 4.320 0.004 0.000 0.214 310 A C 2.216 179.813 177.584 0.022 0.000 1.187 310 A CA 1.144 53.224 52.037 0.071 0.000 0.614 310 A CB -0.944 18.097 19.000 0.069 0.000 0.826 310 A HN 0.393 nan 8.150 nan 0.000 0.442 311 F N 0.975 120.858 119.950 -0.111 0.000 2.095 311 F HA -0.222 4.307 4.527 0.004 0.000 0.298 311 F C 2.256 177.821 175.800 -0.393 0.000 1.104 311 F CA 2.392 60.212 58.000 -0.299 0.000 1.232 311 F CB -0.198 38.592 39.000 -0.349 0.000 0.987 311 F HN 0.249 nan 8.300 nan 0.000 0.475 312 K N 0.512 120.831 120.400 -0.135 0.000 2.020 312 K HA -0.225 4.097 4.320 0.004 0.000 0.212 312 K C 1.687 178.156 176.600 -0.218 0.000 1.050 312 K CA 1.896 58.068 56.287 -0.192 0.000 0.929 312 K CB -0.301 32.294 32.500 0.158 0.000 0.714 312 K HN 0.240 nan 8.250 nan 0.000 0.443 313 R N 0.061 120.484 120.500 -0.128 0.000 2.526 313 R HA 0.044 4.386 4.340 0.004 0.000 0.223 313 R C 0.494 176.682 176.300 -0.188 0.000 1.250 313 R CA 0.424 56.453 56.100 -0.118 0.000 1.227 313 R CB -0.341 29.927 30.300 -0.053 0.000 1.109 313 R HN 0.527 nan 8.270 nan 0.000 0.499 314 G N 1.602 110.199 108.800 -0.338 0.000 2.356 314 G HA2 -0.317 3.645 3.960 0.004 0.000 0.296 314 G HA3 -0.317 3.645 3.960 0.004 0.000 0.296 314 G C -0.435 174.298 174.900 -0.279 0.000 1.022 314 G CA 0.397 45.264 45.100 -0.387 0.000 0.961 314 G HN 0.478 nan 8.290 nan 0.000 0.510 315 E N -0.834 119.214 120.200 -0.253 0.000 2.299 315 E HA 0.546 4.898 4.350 0.004 0.000 0.265 315 E C 0.435 176.981 176.600 -0.090 0.000 0.911 315 E CA -1.356 54.967 56.400 -0.128 0.000 0.789 315 E CB 1.392 31.053 29.700 -0.066 0.000 1.246 315 E HN 0.073 nan 8.360 nan 0.000 0.427 316 I N 2.825 123.391 120.570 -0.006 0.000 2.517 316 I HA 0.104 4.276 4.170 0.004 0.000 0.285 316 I C -2.068 174.104 176.117 0.092 0.000 1.106 316 I CA -2.062 59.290 61.300 0.086 0.000 1.402 316 I CB -0.629 37.429 38.000 0.097 0.000 1.399 316 I HN 0.187 nan 8.210 nan 0.000 0.535 317 P HA 0.124 nan 4.420 nan 0.000 0.267 317 P C -1.867 175.489 177.300 0.092 0.000 1.205 317 P CA -0.867 62.306 63.100 0.123 0.000 0.765 317 P CB 0.126 31.920 31.700 0.157 0.000 0.828 318 P HA -0.186 nan 4.420 nan 0.000 0.218 318 P C 0.640 177.969 177.300 0.048 0.000 1.154 318 P CA 1.907 65.038 63.100 0.052 0.000 0.872 318 P CB -0.244 31.484 31.700 0.046 0.000 0.790 319 T N -3.850 110.735 114.554 0.051 0.000 3.316 319 T HA 0.335 4.687 4.350 0.004 0.000 0.253 319 T C 0.040 174.761 174.700 0.036 0.000 0.995 319 T CA -0.761 61.364 62.100 0.042 0.000 1.031 319 T CB -0.918 67.974 68.868 0.040 0.000 1.125 319 T HN -0.184 nan 8.240 nan 0.000 0.539 320 L N 2.462 123.716 121.223 0.051 0.000 2.638 320 L HA 0.238 4.580 4.340 0.004 0.000 0.273 320 L C 1.296 178.149 176.870 -0.027 0.000 1.147 320 L CA 0.204 55.075 54.840 0.051 0.000 0.941 320 L CB -0.262 41.864 42.059 0.112 0.000 1.251 320 L HN 0.223 nan 8.230 nan 0.000 0.479 321 V N 4.089 123.948 119.914 -0.091 0.000 2.233 321 V HA -0.223 3.899 4.120 0.004 0.000 0.247 321 V C 1.288 177.256 176.094 -0.211 0.000 1.050 321 V CA 2.068 64.236 62.300 -0.220 0.000 1.010 321 V CB -0.646 30.917 31.823 -0.433 0.000 0.637 321 V HN 1.044 nan 8.190 nan 0.000 0.444 322 N N 0.636 119.214 118.700 -0.203 0.000 2.949 322 N HA 0.146 4.888 4.740 0.004 0.000 0.243 322 N C 0.616 176.016 175.510 -0.182 0.000 1.113 322 N CA -0.247 52.691 53.050 -0.186 0.000 0.980 322 N CB 0.593 38.962 38.487 -0.197 0.000 1.256 322 N HN 0.320 nan 8.380 nan 0.000 0.508 323 R N 0.540 120.966 120.500 -0.124 0.000 2.241 323 R HA -0.112 4.230 4.340 0.004 0.000 0.224 323 R C 1.652 177.882 176.300 -0.117 0.000 1.101 323 R CA 0.862 56.902 56.100 -0.100 0.000 0.995 323 R CB 0.011 30.282 30.300 -0.047 0.000 0.870 323 R HN 0.628 nan 8.270 nan 0.000 0.463 324 E N 0.852 120.980 120.200 -0.119 0.000 2.333 324 E HA -0.154 4.198 4.350 0.004 0.000 0.198 324 E C 1.661 178.177 176.600 -0.140 0.000 1.007 324 E CA 0.739 57.076 56.400 -0.104 0.000 0.845 324 E CB 0.154 29.802 29.700 -0.087 0.000 0.766 324 E HN 0.222 nan 8.360 nan 0.000 0.507 325 V N 0.785 120.560 119.914 -0.232 0.000 2.667 325 V HA -0.176 3.946 4.120 0.004 0.000 0.252 325 V C 1.990 177.921 176.094 -0.270 0.000 1.065 325 V CA 1.058 63.172 62.300 -0.311 0.000 1.083 325 V CB -0.288 31.203 31.823 -0.554 0.000 0.692 325 V HN 0.328 nan 8.190 nan 0.000 0.468 326 I N 0.390 120.828 120.570 -0.219 0.000 2.300 326 I HA -0.324 3.848 4.170 0.004 0.000 0.252 326 I C 2.515 178.628 176.117 -0.006 0.000 1.119 326 I CA 2.330 63.609 61.300 -0.035 0.000 1.384 326 I CB -0.560 37.450 38.000 0.016 0.000 1.062 326 I HN 0.362 nan 8.210 nan 0.000 0.426 327 K N 1.371 121.747 120.400 -0.040 0.000 2.103 327 K HA -0.141 4.181 4.320 0.004 0.000 0.204 327 K C 1.996 178.584 176.600 -0.019 0.000 1.052 327 K CA 1.350 57.623 56.287 -0.023 0.000 0.945 327 K CB 0.041 32.522 32.500 -0.032 0.000 0.722 327 K HN 0.144 nan 8.250 nan 0.000 0.443 328 I N 0.707 121.253 120.570 -0.040 0.000 2.676 328 I HA -0.008 4.164 4.170 0.004 0.000 0.259 328 I C 0.784 176.908 176.117 0.010 0.000 1.194 328 I CA 0.763 62.046 61.300 -0.028 0.000 1.473 328 I CB 0.007 37.971 38.000 -0.059 0.000 1.096 328 I HN 0.146 nan 8.210 nan 0.000 0.443 329 R N 0.588 121.114 120.500 0.044 0.000 2.728 329 R HA 0.206 4.548 4.340 0.004 0.000 0.259 329 R C -1.253 175.157 176.300 0.183 0.000 1.057 329 R CA -0.792 55.374 56.100 0.111 0.000 0.908 329 R CB 1.083 31.478 30.300 0.158 0.000 1.259 329 R HN 0.016 nan 8.270 nan 0.000 0.472 330 K N 3.773 124.239 120.400 0.110 0.000 2.249 330 K HA 0.369 4.691 4.320 0.004 0.000 0.280 330 K C -2.225 174.346 176.600 -0.049 0.000 1.033 330 K CA -1.538 54.782 56.287 0.055 0.000 0.946 330 K CB 1.069 33.558 32.500 -0.018 0.000 1.005 330 K HN 0.263 nan 8.250 nan 0.000 0.469 331 P HA 0.097 nan 4.420 nan 0.000 0.267 331 P C -0.104 176.540 177.300 -1.092 0.000 1.209 331 P CA 0.333 62.911 63.100 -0.870 0.000 0.763 331 P CB 0.835 32.115 31.700 -0.700 0.000 0.816 332 G N 1.902 109.664 108.800 -1.730 0.000 2.336 332 G HA2 0.315 4.277 3.960 0.004 0.000 0.300 332 G HA3 0.315 4.277 3.960 0.004 0.000 0.300 332 G C -1.681 172.833 174.900 -0.643 0.000 1.375 332 G CA -0.915 43.508 45.100 -1.128 0.000 0.885 332 G HN 0.302 nan 8.290 nan 0.000 0.599 333 F N 0.000 119.877 119.950 -0.121 0.000 2.286 333 F HA 0.000 4.529 4.527 0.003 0.000 0.279 333 F CA 0.000 58.026 58.000 0.043 0.000 1.383 333 F CB 0.000 39.032 39.000 0.052 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574