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_C 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 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 0.166 120.463 120.400 -0.171 0.000 2.313 2 K HA 0.384 4.707 4.320 0.004 0.000 0.215 2 K C -1.889 174.587 176.600 -0.207 0.000 1.109 2 K CA 0.412 56.601 56.287 -0.165 0.000 0.895 2 K CB -0.657 31.740 32.500 -0.172 0.000 1.234 2 K HN 0.116 nan 8.250 nan 0.000 0.463 3 P HA 0.052 nan 4.420 nan 0.000 0.268 3 P C -0.919 176.312 177.300 -0.114 0.000 1.205 3 P CA 0.418 63.251 63.100 -0.446 0.000 0.771 3 P CB 0.480 31.502 31.700 -1.130 0.000 0.858 4 K N 1.612 122.026 120.400 0.023 0.000 2.263 4 K HA 0.486 4.808 4.320 0.004 0.000 0.272 4 K C -0.863 175.869 176.600 0.220 0.000 1.033 4 K CA -0.757 55.612 56.287 0.137 0.000 0.884 4 K CB 1.476 34.034 32.500 0.097 0.000 1.107 4 K HN 0.168 nan 8.250 nan 0.000 0.460 5 V N 5.041 125.102 119.914 0.245 0.000 2.555 5 V HA 0.531 4.653 4.120 0.004 0.000 0.302 5 V C -1.681 174.533 176.094 0.200 0.000 1.038 5 V CA -0.801 61.608 62.300 0.182 0.000 0.887 5 V CB 1.149 32.966 31.823 -0.010 0.000 0.991 5 V HN 0.667 nan 8.190 nan 0.000 0.434 6 F N 7.569 127.537 119.950 0.029 0.000 2.382 6 F HA 0.616 5.145 4.527 0.004 0.000 0.361 6 F C -0.234 175.567 175.800 0.002 0.000 1.109 6 F CA -0.974 57.039 58.000 0.021 0.000 1.031 6 F CB 0.952 39.966 39.000 0.022 0.000 1.234 6 F HN 0.433 nan 8.300 nan 0.000 0.445 7 I N 6.112 126.405 120.570 -0.461 0.000 2.396 7 I HA 0.077 4.250 4.170 0.004 0.000 0.289 7 I C 1.229 176.937 176.117 -0.681 0.000 1.056 7 I CA -0.050 60.992 61.300 -0.430 0.000 1.365 7 I CB 1.391 39.220 38.000 -0.285 0.000 1.407 7 I HN 0.703 nan 8.210 nan 0.000 0.509 8 T N 2.473 116.746 114.554 -0.469 0.000 3.072 8 T HA -0.004 4.349 4.350 0.004 0.000 0.266 8 T C 0.708 175.347 174.700 -0.102 0.000 1.127 8 T CA 0.474 62.364 62.100 -0.350 0.000 1.107 8 T CB -0.071 68.697 68.868 -0.166 0.000 0.910 8 T HN 0.524 nan 8.240 nan 0.000 0.513 9 R N 0.395 120.827 120.500 -0.114 0.000 2.680 9 R HA 0.357 4.700 4.340 0.004 0.000 0.269 9 R C -1.746 174.478 176.300 -0.127 0.000 1.026 9 R CA -0.604 55.481 56.100 -0.026 0.000 0.889 9 R CB 1.235 31.532 30.300 -0.005 0.000 1.241 9 R HN 0.188 nan 8.270 nan 0.000 0.463 10 E N 4.457 124.600 120.200 -0.095 0.000 1.939 10 E HA 0.080 4.433 4.350 0.004 0.000 0.259 10 E C 0.128 176.625 176.600 -0.173 0.000 1.259 10 E CA -0.125 56.200 56.400 -0.125 0.000 0.971 10 E CB -0.176 29.471 29.700 -0.089 0.000 1.055 10 E HN 0.427 nan 8.360 nan 0.000 0.420 11 I N 1.149 121.555 120.570 -0.274 0.000 3.211 11 I HA 0.393 4.566 4.170 0.004 0.000 0.297 11 I C -2.011 173.996 176.117 -0.183 0.000 1.095 11 I CA -2.571 58.495 61.300 -0.389 0.000 1.239 11 I CB -0.064 37.543 38.000 -0.655 0.000 1.455 11 I HN 0.231 nan 8.210 nan 0.000 0.630 12 P HA -0.018 nan 4.420 nan 0.000 0.262 12 P C 0.195 177.476 177.300 -0.031 0.000 1.182 12 P CA 0.317 63.407 63.100 -0.016 0.000 0.761 12 P CB 0.551 32.283 31.700 0.053 0.000 0.795 13 E N 3.321 123.510 120.200 -0.020 0.000 2.187 13 E HA -0.204 4.149 4.350 0.004 0.000 0.199 13 E C 1.615 178.209 176.600 -0.012 0.000 1.004 13 E CA 1.262 57.649 56.400 -0.021 0.000 0.813 13 E CB -0.822 28.871 29.700 -0.011 0.000 0.736 13 E HN 0.216 nan 8.360 nan 0.000 0.468 14 V N -0.379 119.537 119.914 0.004 0.000 2.568 14 V HA -0.191 3.932 4.120 0.004 0.000 0.253 14 V C 1.909 178.008 176.094 0.008 0.000 1.072 14 V CA 2.346 64.653 62.300 0.013 0.000 1.084 14 V CB -0.666 31.173 31.823 0.027 0.000 0.676 14 V HN 0.462 nan 8.190 nan 0.000 0.469 15 G N -0.590 108.208 108.800 -0.003 0.000 2.403 15 G HA2 -0.144 3.818 3.960 0.004 0.000 0.216 15 G HA3 -0.144 3.818 3.960 0.004 0.000 0.216 15 G C 1.510 176.388 174.900 -0.037 0.000 1.154 15 G CA 0.985 46.077 45.100 -0.014 0.000 0.784 15 G HN 0.541 nan 8.290 nan 0.000 0.538 16 I N 0.252 120.796 120.570 -0.044 0.000 2.202 16 I HA -0.129 4.044 4.170 0.004 0.000 0.242 16 I C 2.804 178.912 176.117 -0.014 0.000 1.091 16 I CA 1.067 62.341 61.300 -0.043 0.000 1.368 16 I CB -0.197 37.777 38.000 -0.043 0.000 1.058 16 I HN 0.095 nan 8.210 nan 0.000 0.410 17 K N 0.666 121.064 120.400 -0.003 0.000 2.044 17 K HA -0.199 4.123 4.320 0.004 0.000 0.210 17 K C 2.091 178.705 176.600 0.023 0.000 1.049 17 K CA 1.691 57.984 56.287 0.011 0.000 0.927 17 K CB -0.239 32.267 32.500 0.011 0.000 0.713 17 K HN 0.295 nan 8.250 nan 0.000 0.443 18 M N 0.528 120.140 119.600 0.021 0.000 2.435 18 M HA -0.147 4.336 4.480 0.004 0.000 0.262 18 M C 1.784 178.117 176.300 0.054 0.000 1.065 18 M CA 1.233 56.554 55.300 0.036 0.000 1.076 18 M CB -0.118 32.501 32.600 0.031 0.000 1.403 18 M HN 0.147 nan 8.290 nan 0.000 0.454 19 L N -1.221 120.021 121.223 0.032 0.000 2.463 19 L HA 0.001 4.343 4.340 0.004 0.000 0.219 19 L C 2.248 179.217 176.870 0.166 0.000 1.088 19 L CA 0.117 54.989 54.840 0.054 0.000 0.849 19 L CB -0.130 41.848 42.059 -0.135 0.000 1.012 19 L HN 0.160 nan 8.230 nan 0.000 0.468 20 E N 1.300 121.559 120.200 0.099 0.000 2.017 20 E HA -0.264 4.088 4.350 0.004 0.000 0.193 20 E C 1.687 178.346 176.600 0.098 0.000 0.997 20 E CA 1.955 58.414 56.400 0.099 0.000 0.804 20 E CB -0.117 29.616 29.700 0.054 0.000 0.757 20 E HN 0.491 nan 8.360 nan 0.000 0.448 21 D N 0.333 120.777 120.400 0.074 0.000 2.244 21 D HA -0.262 4.381 4.640 0.004 0.000 0.197 21 D C 0.942 177.264 176.300 0.036 0.000 1.006 21 D CA 1.561 55.590 54.000 0.048 0.000 0.888 21 D CB -0.285 40.541 40.800 0.043 0.000 0.912 21 D HN 0.457 nan 8.370 nan 0.000 0.452 22 E N -1.498 118.750 120.200 0.081 0.000 2.583 22 E HA 0.239 4.592 4.350 0.004 0.000 0.213 22 E C -0.463 176.006 176.600 -0.217 0.000 0.989 22 E CA -0.298 56.080 56.400 -0.036 0.000 0.991 22 E CB 0.667 30.361 29.700 -0.009 0.000 1.040 22 E HN 0.173 nan 8.360 nan 0.000 0.481 23 F N 0.277 120.195 119.950 -0.052 0.000 2.662 23 F HA 0.240 4.769 4.527 0.003 0.000 0.312 23 F C -0.224 175.554 175.800 -0.037 0.000 1.113 23 F CA -0.959 57.000 58.000 -0.068 0.000 0.951 23 F CB 1.723 40.686 39.000 -0.061 0.000 1.344 23 F HN -0.281 nan 8.300 nan 0.000 0.462 24 E N 2.127 122.434 120.200 0.177 0.000 2.103 24 E HA 0.436 4.789 4.350 0.004 0.000 0.254 24 E C -1.534 175.151 176.600 0.141 0.000 0.940 24 E CA -0.302 56.166 56.400 0.113 0.000 0.771 24 E CB 0.993 30.733 29.700 0.067 0.000 1.153 24 E HN 0.406 nan 8.360 nan 0.000 0.428 25 V N 4.125 124.111 119.914 0.119 0.000 2.488 25 V HA 0.196 4.318 4.120 0.004 0.000 0.277 25 V C 0.307 176.457 176.094 0.093 0.000 1.046 25 V CA -0.133 62.219 62.300 0.087 0.000 0.986 25 V CB 1.185 33.025 31.823 0.028 0.000 0.989 25 V HN 0.632 nan 8.190 nan 0.000 0.475 26 E N 3.689 123.973 120.200 0.140 0.000 2.199 26 E HA 0.695 5.048 4.350 0.004 0.000 0.269 26 E C -1.767 174.875 176.600 0.070 0.000 0.899 26 E CA -0.536 55.988 56.400 0.206 0.000 0.772 26 E CB 2.185 32.133 29.700 0.413 0.000 1.155 26 E HN 0.487 nan 8.360 nan 0.000 0.408 27 V N 4.461 124.389 119.914 0.023 0.000 2.709 27 V HA 0.263 4.386 4.120 0.004 0.000 0.308 27 V C -0.469 175.633 176.094 0.014 0.000 1.062 27 V CA -0.995 61.226 62.300 -0.132 0.000 0.901 27 V CB 1.690 33.452 31.823 -0.102 0.000 1.003 27 V HN 0.762 nan 8.190 nan 0.000 0.425 28 W N 3.652 124.772 121.300 -0.301 0.000 2.210 28 W HA 0.293 4.954 4.660 0.001 0.000 0.330 28 W C 0.887 177.365 176.519 -0.068 0.000 1.334 28 W CA 0.424 57.715 57.345 -0.090 0.000 1.227 28 W CB 1.307 30.706 29.460 -0.101 0.000 1.178 28 W HN 0.811 nan 8.180 nan 0.000 0.560 29 G N 3.114 111.619 108.800 -0.492 0.000 2.719 29 G HA2 -0.128 3.834 3.960 0.004 0.000 0.211 29 G HA3 -0.128 3.834 3.960 0.004 0.000 0.211 29 G C 0.253 174.865 174.900 -0.479 0.000 1.140 29 G CA -0.147 44.704 45.100 -0.414 0.000 0.790 29 G HN 0.599 nan 8.290 nan 0.000 0.529 30 D N 0.497 120.393 120.400 -0.840 0.000 2.344 30 D HA 0.053 4.695 4.640 0.004 0.000 0.244 30 D C 1.411 177.592 176.300 -0.199 0.000 1.134 30 D CA -0.070 53.640 54.000 -0.485 0.000 0.930 30 D CB 1.416 41.916 40.800 -0.501 0.000 1.175 30 D HN 0.438 nan 8.370 nan 0.000 0.437 31 E N 2.302 122.459 120.200 -0.072 0.000 2.072 31 E HA -0.112 4.241 4.350 0.004 0.000 0.190 31 E C 0.606 177.258 176.600 0.085 0.000 0.982 31 E CA 0.448 56.852 56.400 0.007 0.000 0.803 31 E CB 0.079 29.779 29.700 0.001 0.000 0.755 31 E HN 0.210 nan 8.360 nan 0.000 0.453 32 K N 1.518 121.984 120.400 0.110 0.000 2.414 32 K HA -0.021 4.302 4.320 0.004 0.000 0.272 32 K C -0.513 176.244 176.600 0.262 0.000 0.993 32 K CA -0.181 56.200 56.287 0.156 0.000 0.964 32 K CB 0.561 33.146 32.500 0.142 0.000 0.925 32 K HN -0.081 nan 8.250 nan 0.000 0.487 33 E N 2.127 122.430 120.200 0.172 0.000 2.481 33 E HA -0.105 4.248 4.350 0.004 0.000 0.263 33 E C -0.099 176.564 176.600 0.105 0.000 0.992 33 E CA 0.347 56.821 56.400 0.124 0.000 0.938 33 E CB 0.261 29.995 29.700 0.056 0.000 0.933 33 E HN 0.419 nan 8.360 nan 0.000 0.453 34 I N 4.517 124.995 120.570 -0.152 0.000 2.598 34 I HA 0.059 4.232 4.170 0.004 0.000 0.284 34 I C -1.958 173.975 176.117 -0.308 0.000 1.140 34 I CA -1.737 59.203 61.300 -0.600 0.000 1.420 34 I CB 0.675 37.915 38.000 -1.266 0.000 1.387 34 I HN 0.373 nan 8.210 nan 0.000 0.553 35 P HA -0.002 nan 4.420 nan 0.000 0.267 35 P C 0.080 177.295 177.300 -0.143 0.000 1.201 35 P CA -0.082 62.957 63.100 -0.102 0.000 0.775 35 P CB 0.540 32.220 31.700 -0.033 0.000 0.854 36 R N 2.416 122.864 120.500 -0.086 0.000 2.094 36 R HA -0.219 4.124 4.340 0.004 0.000 0.239 36 R C 1.603 177.848 176.300 -0.092 0.000 1.137 36 R CA 2.138 58.188 56.100 -0.083 0.000 0.943 36 R CB -0.889 29.381 30.300 -0.050 0.000 0.850 36 R HN 0.487 nan 8.270 nan 0.000 0.433 37 E N 0.158 120.315 120.200 -0.071 0.000 2.007 37 E HA -0.186 4.167 4.350 0.004 0.000 0.203 37 E C 2.028 178.572 176.600 -0.093 0.000 1.020 37 E CA 2.012 58.374 56.400 -0.064 0.000 0.845 37 E CB -0.501 29.177 29.700 -0.036 0.000 0.779 37 E HN 0.322 nan 8.360 nan 0.000 0.466 38 I N 0.412 120.921 120.570 -0.102 0.000 2.227 38 I HA -0.315 3.857 4.170 0.004 0.000 0.250 38 I C 2.349 178.341 176.117 -0.209 0.000 1.087 38 I CA 0.881 62.101 61.300 -0.134 0.000 1.352 38 I CB -0.347 37.555 38.000 -0.165 0.000 1.043 38 I HN 0.135 nan 8.210 nan 0.000 0.425 39 L N 0.700 121.784 121.223 -0.231 0.000 2.056 39 L HA -0.134 4.209 4.340 0.004 0.000 0.207 39 L C 2.222 178.982 176.870 -0.183 0.000 1.078 39 L CA 1.731 56.439 54.840 -0.219 0.000 0.749 39 L CB -0.410 41.541 42.059 -0.179 0.000 0.901 39 L HN 0.128 nan 8.230 nan 0.000 0.433 40 L N -0.518 120.622 121.223 -0.138 0.000 2.353 40 L HA -0.180 4.163 4.340 0.004 0.000 0.220 40 L C 2.437 179.242 176.870 -0.109 0.000 1.133 40 L CA 1.230 56.005 54.840 -0.109 0.000 0.798 40 L CB -0.507 41.505 42.059 -0.079 0.000 0.922 40 L HN 0.363 nan 8.230 nan 0.000 0.445 41 K N -0.114 120.208 120.400 -0.129 0.000 2.168 41 K HA -0.023 4.300 4.320 0.004 0.000 0.201 41 K C 2.071 178.566 176.600 -0.174 0.000 1.049 41 K CA 0.246 56.463 56.287 -0.118 0.000 0.974 41 K CB 0.319 32.764 32.500 -0.092 0.000 0.792 41 K HN -0.069 nan 8.250 nan 0.000 0.463 42 K N 0.874 121.105 120.400 -0.281 0.000 2.283 42 K HA -0.054 4.268 4.320 0.004 0.000 0.202 42 K C 1.791 178.119 176.600 -0.454 0.000 1.048 42 K CA 1.249 57.246 56.287 -0.483 0.000 0.948 42 K CB 0.116 32.062 32.500 -0.924 0.000 0.742 42 K HN 0.252 nan 8.250 nan 0.000 0.458 43 V N -1.549 118.195 119.914 -0.283 0.000 3.623 43 V HA 0.042 4.164 4.120 0.004 0.000 0.271 43 V C 1.794 177.845 176.094 -0.073 0.000 1.248 43 V CA 0.239 62.448 62.300 -0.152 0.000 1.156 43 V CB -0.231 31.535 31.823 -0.094 0.000 0.870 43 V HN -0.050 nan 8.190 nan 0.000 0.453 44 K N 1.406 121.758 120.400 -0.080 0.000 1.977 44 K HA -0.141 4.182 4.320 0.004 0.000 0.218 44 K C 1.785 178.383 176.600 -0.003 0.000 1.051 44 K CA 1.992 58.259 56.287 -0.034 0.000 0.953 44 K CB -0.411 32.066 32.500 -0.039 0.000 0.727 44 K HN 0.533 nan 8.250 nan 0.000 0.445 45 E N 1.478 121.672 120.200 -0.009 0.000 2.437 45 E HA 0.014 4.367 4.350 0.004 0.000 0.189 45 E C 0.262 176.893 176.600 0.051 0.000 1.054 45 E CA -0.047 56.366 56.400 0.022 0.000 0.874 45 E CB -0.044 29.664 29.700 0.013 0.000 1.011 45 E HN 0.166 nan 8.360 nan 0.000 0.474 46 V N -1.018 118.928 119.914 0.054 0.000 2.649 46 V HA 0.166 4.289 4.120 0.004 0.000 0.292 46 V C 0.754 176.949 176.094 0.168 0.000 1.055 46 V CA -0.349 62.018 62.300 0.111 0.000 1.023 46 V CB 1.489 33.383 31.823 0.118 0.000 0.992 46 V HN -0.139 nan 8.190 nan 0.000 0.480 47 D N 2.545 123.088 120.400 0.238 0.000 2.323 47 D HA 0.332 4.975 4.640 0.004 0.000 0.218 47 D C 0.743 177.320 176.300 0.461 0.000 0.973 47 D CA 1.449 55.680 54.000 0.385 0.000 0.890 47 D CB 1.029 42.108 40.800 0.464 0.000 1.011 47 D HN 0.864 nan 8.370 nan 0.000 0.499 48 A N 0.359 123.408 122.820 0.383 0.000 2.479 48 A HA 0.747 5.069 4.320 0.004 0.000 0.296 48 A C -1.258 176.435 177.584 0.181 0.000 1.121 48 A CA -0.493 51.724 52.037 0.299 0.000 0.743 48 A CB 1.767 20.980 19.000 0.354 0.000 1.323 48 A HN 0.074 nan 8.150 nan 0.000 0.415 49 L N 0.606 121.899 121.223 0.117 0.000 2.409 49 L HA 0.601 4.943 4.340 0.004 0.000 0.262 49 L C -1.382 175.506 176.870 0.030 0.000 0.992 49 L CA -0.926 53.967 54.840 0.088 0.000 0.817 49 L CB 2.449 44.561 42.059 0.088 0.000 1.350 49 L HN 0.457 nan 8.230 nan 0.000 0.411 50 V N 1.175 121.082 119.914 -0.011 0.000 2.349 50 V HA 0.427 4.550 4.120 0.004 0.000 0.284 50 V C 0.099 176.178 176.094 -0.025 0.000 1.014 50 V CA -0.438 61.849 62.300 -0.022 0.000 0.826 50 V CB 1.774 33.549 31.823 -0.080 0.000 1.009 50 V HN 0.899 nan 8.190 nan 0.000 0.431 51 T N 3.087 117.657 114.554 0.027 0.000 2.949 51 T HA 0.802 5.155 4.350 0.004 0.000 0.287 51 T C -0.391 174.357 174.700 0.079 0.000 1.034 51 T CA -0.962 61.154 62.100 0.027 0.000 1.018 51 T CB 2.007 70.887 68.868 0.021 0.000 1.135 51 T HN 0.251 nan 8.240 nan 0.000 0.532 52 M N 1.293 120.928 119.600 0.058 0.000 2.705 52 M HA 0.428 4.910 4.480 0.004 0.000 0.311 52 M C 1.454 177.781 176.300 0.046 0.000 1.214 52 M CA -1.287 54.062 55.300 0.081 0.000 0.920 52 M CB 1.186 33.825 32.600 0.065 0.000 1.687 52 M HN 0.630 nan 8.290 nan 0.000 0.481 53 L N 0.384 121.623 121.223 0.025 0.000 2.089 53 L HA -0.274 4.069 4.340 0.004 0.000 0.213 53 L C 2.193 179.079 176.870 0.028 0.000 1.079 53 L CA 1.374 56.224 54.840 0.017 0.000 0.758 53 L CB -0.807 41.230 42.059 -0.037 0.000 0.891 53 L HN 0.755 nan 8.230 nan 0.000 0.433 54 S N -1.145 114.565 115.700 0.018 0.000 2.382 54 S HA -0.111 4.361 4.470 0.004 0.000 0.228 54 S C 0.702 175.316 174.600 0.022 0.000 1.027 54 S CA 0.878 59.095 58.200 0.029 0.000 0.991 54 S CB -0.286 62.931 63.200 0.028 0.000 0.823 54 S HN 0.385 nan 8.310 nan 0.000 0.469 55 E N 1.205 121.411 120.200 0.010 0.000 2.338 55 E HA 0.244 4.596 4.350 0.004 0.000 0.272 55 E C 0.081 176.678 176.600 -0.005 0.000 1.029 55 E CA -0.011 56.383 56.400 -0.010 0.000 0.872 55 E CB 0.473 30.157 29.700 -0.027 0.000 1.015 55 E HN 0.132 nan 8.360 nan 0.000 0.417 56 R N 4.152 124.642 120.500 -0.018 0.000 2.230 56 R HA 0.182 4.524 4.340 0.004 0.000 0.337 56 R C -0.629 175.637 176.300 -0.056 0.000 1.063 56 R CA -0.483 55.609 56.100 -0.014 0.000 0.935 56 R CB 0.265 30.562 30.300 -0.005 0.000 1.121 56 R HN 0.467 nan 8.270 nan 0.000 0.486 57 I N 5.612 126.143 120.570 -0.064 0.000 2.191 57 I HA 0.069 4.242 4.170 0.004 0.000 0.289 57 I C 0.124 176.145 176.117 -0.160 0.000 1.141 57 I CA -0.519 60.671 61.300 -0.183 0.000 1.430 57 I CB -1.145 36.740 38.000 -0.192 0.000 1.497 57 I HN 0.630 nan 8.210 nan 0.000 0.636 58 D N 3.312 123.652 120.400 -0.101 0.000 2.403 58 D HA 0.054 4.697 4.640 0.004 0.000 0.278 58 D C 1.252 177.598 176.300 0.076 0.000 1.230 58 D CA -0.456 53.557 54.000 0.022 0.000 1.062 58 D CB 0.931 41.741 40.800 0.018 0.000 1.119 58 D HN 0.160 nan 8.370 nan 0.000 0.557 59 K N -0.453 120.046 120.400 0.165 0.000 2.025 59 K HA -0.209 4.114 4.320 0.004 0.000 0.207 59 K C 1.949 178.636 176.600 0.144 0.000 1.049 59 K CA 1.240 57.678 56.287 0.253 0.000 0.933 59 K CB -0.146 32.445 32.500 0.151 0.000 0.714 59 K HN 0.514 nan 8.250 nan 0.000 0.438 60 E N 0.261 120.490 120.200 0.048 0.000 2.108 60 E HA -0.242 4.110 4.350 0.004 0.000 0.203 60 E C 1.777 178.361 176.600 -0.027 0.000 1.022 60 E CA 2.029 58.435 56.400 0.009 0.000 0.823 60 E CB -0.034 29.657 29.700 -0.014 0.000 0.744 60 E HN 0.177 nan 8.360 nan 0.000 0.456 61 V N 0.255 120.097 119.914 -0.121 0.000 2.407 61 V HA -0.233 3.890 4.120 0.004 0.000 0.248 61 V C 2.030 178.017 176.094 -0.177 0.000 1.055 61 V CA 1.813 63.988 62.300 -0.209 0.000 1.049 61 V CB -0.613 30.991 31.823 -0.365 0.000 0.662 61 V HN 0.293 nan 8.190 nan 0.000 0.455 62 F N 0.595 120.549 119.950 0.006 0.000 2.293 62 F HA -0.085 4.445 4.527 0.005 0.000 0.300 62 F C 2.366 178.171 175.800 0.008 0.000 1.086 62 F CA 1.199 59.205 58.000 0.009 0.000 1.375 62 F CB -0.561 38.444 39.000 0.009 0.000 1.045 62 F HN 0.249 nan 8.300 nan 0.000 0.516 63 E N -0.139 120.160 120.200 0.165 0.000 2.107 63 E HA -0.140 4.212 4.350 0.004 0.000 0.191 63 E C 1.325 177.959 176.600 0.057 0.000 0.982 63 E CA 0.989 57.447 56.400 0.096 0.000 0.809 63 E CB -0.332 29.408 29.700 0.066 0.000 0.756 63 E HN 0.542 nan 8.360 nan 0.000 0.459 64 N N -0.028 118.690 118.700 0.030 0.000 2.383 64 N HA 0.095 4.838 4.740 0.004 0.000 0.192 64 N C -0.138 175.379 175.510 0.011 0.000 1.141 64 N CA -0.115 52.939 53.050 0.006 0.000 0.851 64 N CB 0.685 39.157 38.487 -0.025 0.000 0.976 64 N HN -0.051 nan 8.380 nan 0.000 0.465 65 A N 1.533 124.379 122.820 0.045 0.000 3.297 65 A HA 0.277 4.600 4.320 0.004 0.000 0.304 65 A C -1.578 176.063 177.584 0.094 0.000 0.963 65 A CA -1.143 50.931 52.037 0.060 0.000 0.935 65 A CB 0.506 19.543 19.000 0.061 0.000 1.093 65 A HN -0.043 nan 8.150 nan 0.000 0.480 66 P HA -0.239 nan 4.420 nan 0.000 0.216 66 P C 0.927 178.279 177.300 0.086 0.000 1.153 66 P CA 1.423 64.567 63.100 0.074 0.000 0.858 66 P CB 0.210 31.942 31.700 0.053 0.000 0.789 67 K N -1.141 119.313 120.400 0.090 0.000 2.555 67 K HA 0.008 4.331 4.320 0.004 0.000 0.193 67 K C 0.948 177.639 176.600 0.151 0.000 1.032 67 K CA -0.310 56.046 56.287 0.114 0.000 1.004 67 K CB -0.423 32.143 32.500 0.111 0.000 0.804 67 K HN 0.091 nan 8.250 nan 0.000 0.496 68 L N 0.918 122.228 121.223 0.146 0.000 2.456 68 L HA -0.011 4.331 4.340 0.004 0.000 0.272 68 L C 0.702 177.657 176.870 0.141 0.000 1.189 68 L CA 0.924 55.865 54.840 0.169 0.000 0.846 68 L CB 0.482 42.657 42.059 0.193 0.000 1.111 68 L HN 0.016 nan 8.230 nan 0.000 0.475 69 R N 3.670 124.230 120.500 0.101 0.000 2.688 69 R HA 0.361 4.704 4.340 0.004 0.000 0.236 69 R C -0.790 175.393 176.300 -0.195 0.000 0.981 69 R CA -0.387 55.709 56.100 -0.006 0.000 1.139 69 R CB 0.840 31.126 30.300 -0.023 0.000 1.677 69 R HN 0.443 nan 8.270 nan 0.000 0.554 70 I N 1.513 121.963 120.570 -0.200 0.000 2.619 70 I HA 0.351 4.524 4.170 0.004 0.000 0.292 70 I C -1.472 174.610 176.117 -0.058 0.000 1.100 70 I CA -0.803 60.298 61.300 -0.332 0.000 1.043 70 I CB 2.540 40.075 38.000 -0.775 0.000 1.239 70 I HN -0.276 nan 8.210 nan 0.000 0.420 71 V N 7.240 127.141 119.914 -0.022 0.000 2.327 71 V HA 0.441 4.564 4.120 0.004 0.000 0.272 71 V C 0.403 176.512 176.094 0.024 0.000 1.019 71 V CA -0.715 61.610 62.300 0.042 0.000 0.814 71 V CB 1.281 33.171 31.823 0.111 0.000 1.040 71 V HN 0.824 nan 8.190 nan 0.000 0.440 72 A N 3.640 126.471 122.820 0.019 0.000 2.376 72 A HA 0.478 4.800 4.320 0.004 0.000 0.298 72 A C 0.212 177.832 177.584 0.061 0.000 1.271 72 A CA -0.091 51.964 52.037 0.031 0.000 0.926 72 A CB -0.237 18.777 19.000 0.024 0.000 1.141 72 A HN 0.735 nan 8.150 nan 0.000 0.539 73 N N 1.283 120.025 118.700 0.071 0.000 2.458 73 N HA 0.083 4.826 4.740 0.004 0.000 0.270 73 N C -0.373 175.206 175.510 0.116 0.000 1.102 73 N CA 0.067 53.173 53.050 0.094 0.000 0.967 73 N CB 0.170 38.717 38.487 0.100 0.000 1.078 73 N HN 0.588 nan 8.380 nan 0.000 0.471 74 Y N 3.434 123.737 120.300 0.005 0.000 3.028 74 Y HA 0.338 4.892 4.550 0.006 0.000 0.381 74 Y C -0.026 175.879 175.900 0.007 0.000 1.139 74 Y CA -0.059 58.039 58.100 -0.002 0.000 2.013 74 Y CB -0.626 37.822 38.460 -0.020 0.000 2.146 74 Y HN 0.618 nan 8.280 nan 0.000 0.412 75 A N 0.555 123.290 122.820 -0.141 0.000 2.438 75 A HA 0.369 4.691 4.320 0.004 0.000 0.301 75 A C -0.937 176.626 177.584 -0.034 0.000 1.101 75 A CA -0.108 51.849 52.037 -0.134 0.000 0.621 75 A CB 0.245 19.212 19.000 -0.055 0.000 1.350 75 A HN 0.223 nan 8.150 nan 0.000 0.496 76 V N -0.089 119.818 119.914 -0.011 0.000 3.085 76 V HA 0.406 4.529 4.120 0.004 0.000 0.245 76 V C 1.183 177.326 176.094 0.082 0.000 1.114 76 V CA 1.680 64.007 62.300 0.045 0.000 1.108 76 V CB 0.040 31.870 31.823 0.012 0.000 0.798 76 V HN 1.588 nan 8.190 nan 0.000 0.471 77 G N -0.262 108.541 108.800 0.005 0.000 2.572 77 G HA2 0.350 4.313 3.960 0.004 0.000 0.261 77 G HA3 0.350 4.313 3.960 0.004 0.000 0.261 77 G C -0.444 174.454 174.900 -0.003 0.000 1.197 77 G CA 0.372 45.400 45.100 -0.119 0.000 0.870 77 G HN 0.716 nan 8.290 nan 0.000 0.548 78 Y N -1.816 118.501 120.300 0.028 0.000 2.892 78 Y HA 0.253 4.805 4.550 0.004 0.000 0.242 78 Y C 0.811 176.734 175.900 0.038 0.000 1.080 78 Y CA -0.710 57.409 58.100 0.032 0.000 1.147 78 Y CB -0.409 38.068 38.460 0.028 0.000 1.229 78 Y HN 0.459 nan 8.280 nan 0.000 0.633 79 D N 0.240 120.638 120.400 -0.004 0.000 2.352 79 D HA -0.116 4.526 4.640 0.004 0.000 0.232 79 D C 0.464 176.807 176.300 0.073 0.000 1.055 79 D CA 0.589 54.607 54.000 0.030 0.000 0.891 79 D CB -0.119 40.670 40.800 -0.019 0.000 0.897 79 D HN 0.661 nan 8.370 nan 0.000 0.529 80 N N 0.797 119.553 118.700 0.093 0.000 2.205 80 N HA 0.006 4.748 4.740 0.004 0.000 0.201 80 N C -0.070 175.493 175.510 0.090 0.000 1.128 80 N CA -0.246 52.851 53.050 0.078 0.000 0.867 80 N CB 0.620 39.145 38.487 0.064 0.000 0.996 80 N HN 0.065 nan 8.380 nan 0.000 0.503 81 I N 1.345 121.998 120.570 0.139 0.000 2.433 81 I HA 0.200 4.373 4.170 0.004 0.000 0.292 81 I C -0.227 175.997 176.117 0.178 0.000 1.001 81 I CA -0.902 60.493 61.300 0.159 0.000 1.119 81 I CB 1.600 39.706 38.000 0.177 0.000 1.289 81 I HN -0.104 nan 8.210 nan 0.000 0.438 82 D N 6.754 127.281 120.400 0.211 0.000 2.508 82 D HA 0.177 4.819 4.640 0.004 0.000 0.224 82 D C 1.372 177.756 176.300 0.141 0.000 1.171 82 D CA -0.029 54.079 54.000 0.181 0.000 1.006 82 D CB 0.385 41.317 40.800 0.220 0.000 1.073 82 D HN 0.437 nan 8.370 nan 0.000 0.513 83 I N 1.840 122.463 120.570 0.088 0.000 2.151 83 I HA -0.325 3.848 4.170 0.004 0.000 0.243 83 I C 2.135 178.217 176.117 -0.058 0.000 1.080 83 I CA 1.080 62.380 61.300 0.000 0.000 1.339 83 I CB -0.081 37.901 38.000 -0.031 0.000 1.039 83 I HN 0.380 nan 8.210 nan 0.000 0.409 84 E N 0.593 120.773 120.200 -0.033 0.000 2.048 84 E HA -0.332 4.021 4.350 0.004 0.000 0.202 84 E C 2.050 178.589 176.600 -0.101 0.000 1.021 84 E CA 1.931 58.297 56.400 -0.056 0.000 0.825 84 E CB -0.240 29.445 29.700 -0.026 0.000 0.756 84 E HN 0.365 nan 8.360 nan 0.000 0.454 85 E N 0.863 121.008 120.200 -0.093 0.000 2.130 85 E HA -0.218 4.135 4.350 0.004 0.000 0.196 85 E C 1.790 178.160 176.600 -0.385 0.000 0.998 85 E CA 1.530 57.833 56.400 -0.163 0.000 0.806 85 E CB -0.261 29.401 29.700 -0.064 0.000 0.738 85 E HN 0.284 nan 8.360 nan 0.000 0.459 86 A N -0.545 121.994 122.820 -0.469 0.000 1.858 86 A HA -0.172 4.150 4.320 0.004 0.000 0.216 86 A C 2.497 179.875 177.584 -0.345 0.000 1.190 86 A CA 2.177 53.833 52.037 -0.634 0.000 0.617 86 A CB -1.128 17.658 19.000 -0.357 0.000 0.827 86 A HN 0.375 nan 8.150 nan 0.000 0.443 87 T N -0.195 114.220 114.554 -0.231 0.000 2.746 87 T HA -0.163 4.189 4.350 0.004 0.000 0.267 87 T C 1.972 176.582 174.700 -0.150 0.000 1.039 87 T CA 1.686 63.677 62.100 -0.182 0.000 1.142 87 T CB -0.228 68.547 68.868 -0.155 0.000 0.866 87 T HN 0.635 nan 8.240 nan 0.000 0.444 88 K N 1.102 121.414 120.400 -0.148 0.000 2.063 88 K HA -0.116 4.207 4.320 0.004 0.000 0.208 88 K C 2.031 178.563 176.600 -0.114 0.000 1.048 88 K CA 1.208 57.427 56.287 -0.112 0.000 0.928 88 K CB -0.032 32.407 32.500 -0.103 0.000 0.713 88 K HN 0.213 nan 8.250 nan 0.000 0.442 89 R N -0.619 119.778 120.500 -0.172 0.000 2.310 89 R HA 0.045 4.387 4.340 0.004 0.000 0.202 89 R C 0.876 177.120 176.300 -0.093 0.000 0.933 89 R CA 0.621 56.633 56.100 -0.147 0.000 1.054 89 R CB 0.295 30.450 30.300 -0.242 0.000 0.985 89 R HN 0.562 nan 8.270 nan 0.000 0.489 90 G N 1.624 110.375 108.800 -0.082 0.000 2.155 90 G HA2 -0.236 3.727 3.960 0.004 0.000 0.257 90 G HA3 -0.236 3.727 3.960 0.004 0.000 0.257 90 G C 0.211 175.151 174.900 0.068 0.000 0.983 90 G CA -0.174 44.928 45.100 0.002 0.000 0.676 90 G HN 0.193 nan 8.290 nan 0.000 0.528 91 I N 0.847 121.388 120.570 -0.047 0.000 2.416 91 I HA 0.287 4.459 4.170 0.004 0.000 0.288 91 I C 0.572 176.700 176.117 0.018 0.000 1.051 91 I CA -1.058 60.233 61.300 -0.015 0.000 1.375 91 I CB -0.035 37.877 38.000 -0.147 0.000 1.407 91 I HN -0.009 nan 8.210 nan 0.000 0.516 92 Y N 5.283 125.463 120.300 -0.201 0.000 2.319 92 Y HA 0.325 4.878 4.550 0.004 0.000 0.328 92 Y C 0.441 176.226 175.900 -0.192 0.000 1.133 92 Y CA -0.317 57.658 58.100 -0.208 0.000 1.265 92 Y CB 1.233 39.492 38.460 -0.334 0.000 1.218 92 Y HN 0.210 nan 8.280 nan 0.000 0.508 93 V N 3.274 123.163 119.914 -0.041 0.000 2.588 93 V HA 0.564 4.687 4.120 0.004 0.000 0.304 93 V C -0.300 175.755 176.094 -0.066 0.000 1.042 93 V CA -0.824 61.445 62.300 -0.051 0.000 0.877 93 V CB 1.955 33.728 31.823 -0.083 0.000 0.996 93 V HN 0.881 nan 8.190 nan 0.000 0.425 94 T N 1.281 115.817 114.554 -0.030 0.000 2.916 94 T HA 0.762 5.115 4.350 0.004 0.000 0.292 94 T C -0.658 174.046 174.700 0.008 0.000 1.055 94 T CA -0.855 61.237 62.100 -0.013 0.000 1.009 94 T CB 2.488 71.371 68.868 0.024 0.000 1.118 94 T HN 0.715 nan 8.240 nan 0.000 0.497 95 N N -0.734 117.982 118.700 0.025 0.000 3.229 95 N HA 0.509 5.252 4.740 0.004 0.000 0.315 95 N C -1.112 174.423 175.510 0.041 0.000 1.520 95 N CA -0.767 52.322 53.050 0.063 0.000 0.769 95 N CB 0.953 39.532 38.487 0.152 0.000 1.766 95 N HN 0.843 nan 8.380 nan 0.000 0.618 96 T N -2.521 112.047 114.554 0.022 0.000 3.327 96 T HA 0.461 4.813 4.350 0.004 0.000 0.373 96 T C -2.751 171.947 174.700 -0.004 0.000 1.589 96 T CA -1.309 60.787 62.100 -0.006 0.000 1.497 96 T CB 0.667 69.494 68.868 -0.069 0.000 1.032 96 T HN 0.391 nan 8.240 nan 0.000 0.640 97 P HA 0.257 nan 4.420 nan 0.000 0.275 97 P C 0.212 177.517 177.300 0.007 0.000 1.266 97 P CA 0.142 63.253 63.100 0.018 0.000 0.793 97 P CB 0.738 32.458 31.700 0.033 0.000 1.074 98 D N -1.636 118.767 120.400 0.004 0.000 3.263 98 D HA -0.224 4.419 4.640 0.004 0.000 0.184 98 D C 1.503 177.802 176.300 -0.001 0.000 1.745 98 D CA 2.300 56.301 54.000 0.002 0.000 1.937 98 D CB -1.708 39.096 40.800 0.006 0.000 1.313 98 D HN 0.384 nan 8.370 nan 0.000 0.470 99 V N -0.420 119.493 119.914 -0.002 0.000 2.720 99 V HA -0.143 3.980 4.120 0.004 0.000 0.256 99 V C 2.105 178.193 176.094 -0.009 0.000 1.082 99 V CA 2.196 64.495 62.300 -0.001 0.000 1.101 99 V CB -0.785 31.038 31.823 -0.001 0.000 0.693 99 V HN 0.337 nan 8.190 nan 0.000 0.479 100 L N -2.860 118.351 121.223 -0.020 0.000 2.858 100 L HA 0.469 4.812 4.340 0.004 0.000 0.251 100 L C 1.773 178.634 176.870 -0.015 0.000 1.149 100 L CA 0.650 55.476 54.840 -0.024 0.000 0.955 100 L CB -1.355 40.674 42.059 -0.049 0.000 1.289 100 L HN -0.016 nan 8.230 nan 0.000 0.542 101 T N 0.424 114.971 114.554 -0.011 0.000 2.635 101 T HA -0.174 4.179 4.350 0.004 0.000 0.267 101 T C 1.343 176.038 174.700 -0.008 0.000 1.040 101 T CA 2.271 64.365 62.100 -0.010 0.000 1.156 101 T CB -0.264 68.598 68.868 -0.009 0.000 0.863 101 T HN 0.438 nan 8.240 nan 0.000 0.430 102 D N 1.002 121.399 120.400 -0.006 0.000 2.219 102 D HA 0.029 4.672 4.640 0.004 0.000 0.205 102 D C 2.250 178.550 176.300 -0.000 0.000 0.970 102 D CA 0.961 54.958 54.000 -0.005 0.000 0.851 102 D CB -0.258 40.541 40.800 -0.002 0.000 0.943 102 D HN 0.427 nan 8.370 nan 0.000 0.488 103 A N 0.516 123.336 122.820 -0.000 0.000 1.872 103 A HA -0.106 4.216 4.320 0.004 0.000 0.214 103 A C 2.378 179.963 177.584 0.001 0.000 1.187 103 A CA 1.665 53.702 52.037 -0.001 0.000 0.614 103 A CB -0.744 18.250 19.000 -0.009 0.000 0.826 103 A HN 0.162 nan 8.150 nan 0.000 0.442 104 T N 0.417 114.970 114.554 -0.001 0.000 2.777 104 T HA 0.022 4.374 4.350 0.004 0.000 0.266 104 T C 2.183 176.888 174.700 0.009 0.000 1.040 104 T CA 1.431 63.531 62.100 0.001 0.000 1.141 104 T CB -0.393 68.472 68.868 -0.005 0.000 0.868 104 T HN 0.556 nan 8.240 nan 0.000 0.444 105 A N 1.756 124.582 122.820 0.010 0.000 1.969 105 A HA -0.123 4.200 4.320 0.004 0.000 0.218 105 A C 2.087 179.697 177.584 0.043 0.000 1.169 105 A CA 1.563 53.613 52.037 0.022 0.000 0.635 105 A CB -0.524 18.474 19.000 -0.002 0.000 0.810 105 A HN 0.308 nan 8.150 nan 0.000 0.445 106 D N -0.557 119.860 120.400 0.027 0.000 2.117 106 D HA -0.098 4.545 4.640 0.004 0.000 0.198 106 D C 1.823 178.162 176.300 0.065 0.000 0.982 106 D CA 1.082 55.106 54.000 0.041 0.000 0.828 106 D CB -0.335 40.480 40.800 0.025 0.000 0.967 106 D HN 0.337 nan 8.370 nan 0.000 0.464 107 L N 0.691 121.936 121.223 0.037 0.000 2.093 107 L HA -0.001 4.341 4.340 0.004 0.000 0.208 107 L C 2.032 178.912 176.870 0.017 0.000 1.085 107 L CA 1.445 56.299 54.840 0.023 0.000 0.755 107 L CB -0.693 41.370 42.059 0.007 0.000 0.904 107 L HN -0.037 nan 8.230 nan 0.000 0.435 108 A N -0.721 122.116 122.820 0.028 0.000 1.873 108 A HA -0.274 4.048 4.320 0.004 0.000 0.218 108 A C 2.175 179.744 177.584 -0.026 0.000 1.193 108 A CA 2.174 54.212 52.037 0.001 0.000 0.629 108 A CB -1.258 17.764 19.000 0.036 0.000 0.826 108 A HN 0.447 nan 8.150 nan 0.000 0.447 109 F N 0.123 120.000 119.950 -0.122 0.000 2.365 109 F HA -0.003 4.527 4.527 0.004 0.000 0.300 109 F C 2.617 178.327 175.800 -0.150 0.000 1.090 109 F CA 0.583 58.475 58.000 -0.180 0.000 1.408 109 F CB -0.260 38.633 39.000 -0.179 0.000 1.060 109 F HN 0.270 nan 8.300 nan 0.000 0.534 110 A N -0.144 122.702 122.820 0.044 0.000 1.902 110 A HA -0.140 4.182 4.320 0.004 0.000 0.217 110 A C 2.234 179.783 177.584 -0.058 0.000 1.181 110 A CA 1.418 53.460 52.037 0.008 0.000 0.623 110 A CB -0.954 18.058 19.000 0.019 0.000 0.818 110 A HN 0.374 nan 8.150 nan 0.000 0.443 111 L N -0.935 120.239 121.223 -0.081 0.000 2.156 111 L HA -0.072 4.271 4.340 0.004 0.000 0.208 111 L C 2.545 179.318 176.870 -0.162 0.000 1.095 111 L CA 0.851 55.631 54.840 -0.100 0.000 0.770 111 L CB -0.328 41.676 42.059 -0.091 0.000 0.914 111 L HN 0.491 nan 8.230 nan 0.000 0.439 112 L N -0.394 120.662 121.223 -0.279 0.000 2.056 112 L HA -0.204 4.138 4.340 0.004 0.000 0.207 112 L C 2.360 178.995 176.870 -0.392 0.000 1.078 112 L CA 1.332 55.912 54.840 -0.434 0.000 0.749 112 L CB 0.009 41.553 42.059 -0.859 0.000 0.901 112 L HN 0.193 nan 8.230 nan 0.000 0.433 113 L N -0.799 120.222 121.223 -0.336 0.000 2.179 113 L HA -0.073 4.270 4.340 0.004 0.000 0.208 113 L C 2.699 179.506 176.870 -0.105 0.000 1.096 113 L CA 0.784 55.500 54.840 -0.206 0.000 0.779 113 L CB -0.652 41.341 42.059 -0.110 0.000 0.922 113 L HN 0.301 nan 8.230 nan 0.000 0.443 114 A N -0.239 122.524 122.820 -0.093 0.000 1.872 114 A HA -0.140 4.182 4.320 0.004 0.000 0.214 114 A C 2.354 179.886 177.584 -0.085 0.000 1.187 114 A CA 1.994 53.992 52.037 -0.065 0.000 0.614 114 A CB -0.825 18.147 19.000 -0.047 0.000 0.826 114 A HN 0.312 nan 8.150 nan 0.000 0.442 115 T N 0.575 115.076 114.554 -0.088 0.000 2.720 115 T HA -0.064 4.289 4.350 0.004 0.000 0.268 115 T C 2.079 176.704 174.700 -0.126 0.000 1.037 115 T CA 1.665 63.713 62.100 -0.087 0.000 1.144 115 T CB -0.397 68.438 68.868 -0.056 0.000 0.864 115 T HN 0.562 nan 8.240 nan 0.000 0.444 116 A N 0.737 123.525 122.820 -0.054 0.000 2.119 116 A HA 0.058 4.380 4.320 0.004 0.000 0.217 116 A C 2.002 179.539 177.584 -0.079 0.000 1.153 116 A CA 0.764 52.829 52.037 0.046 0.000 0.692 116 A CB 0.021 19.151 19.000 0.216 0.000 0.799 116 A HN 0.151 nan 8.150 nan 0.000 0.458 117 R N -1.078 119.338 120.500 -0.139 0.000 2.572 117 R HA 0.140 4.483 4.340 0.004 0.000 0.370 117 R C -0.630 175.674 176.300 0.007 0.000 1.005 117 R CA -0.167 55.903 56.100 -0.050 0.000 1.146 117 R CB -0.362 29.954 30.300 0.027 0.000 1.390 117 R HN 0.669 nan 8.270 nan 0.000 0.553 118 H N -0.581 118.502 119.070 0.022 0.000 2.791 118 H HA -0.118 4.441 4.556 0.004 0.000 0.302 118 H C 1.271 176.560 175.328 -0.064 0.000 1.198 118 H CA 0.735 56.788 56.048 0.007 0.000 1.145 118 H CB -2.076 27.737 29.762 0.084 0.000 1.385 118 H HN -0.048 nan 8.280 nan 0.000 0.409 119 V N -0.324 119.590 119.914 0.000 0.000 2.332 119 V HA -0.251 3.871 4.120 0.004 0.000 0.248 119 V C 2.518 178.592 176.094 -0.032 0.000 1.055 119 V CA 1.933 64.213 62.300 -0.033 0.000 1.038 119 V CB -0.492 31.316 31.823 -0.026 0.000 0.651 119 V HN 0.301 nan 8.190 nan 0.000 0.450 120 V N -0.008 119.902 119.914 -0.008 0.000 2.270 120 V HA -0.272 3.851 4.120 0.004 0.000 0.245 120 V C 2.417 178.517 176.094 0.011 0.000 1.043 120 V CA 2.408 64.707 62.300 -0.001 0.000 1.014 120 V CB -0.684 31.142 31.823 0.004 0.000 0.645 120 V HN 0.541 nan 8.190 nan 0.000 0.447 121 K N 0.285 120.712 120.400 0.047 0.000 2.147 121 K HA -0.126 4.197 4.320 0.004 0.000 0.205 121 K C 2.103 178.718 176.600 0.024 0.000 1.049 121 K CA 1.496 57.828 56.287 0.076 0.000 0.936 121 K CB -0.513 32.077 32.500 0.150 0.000 0.722 121 K HN 0.492 nan 8.250 nan 0.000 0.446 122 G N 1.040 109.761 108.800 -0.133 0.000 2.404 122 G HA2 -0.291 3.672 3.960 0.004 0.000 0.215 122 G HA3 -0.291 3.672 3.960 0.004 0.000 0.215 122 G C 1.289 176.082 174.900 -0.179 0.000 1.174 122 G CA 0.926 45.772 45.100 -0.423 0.000 0.780 122 G HN 0.430 nan 8.290 nan 0.000 0.537 123 D N 0.532 120.872 120.400 -0.100 0.000 2.123 123 D HA -0.137 4.506 4.640 0.004 0.000 0.196 123 D C 2.389 178.696 176.300 0.012 0.000 0.992 123 D CA 0.815 54.789 54.000 -0.044 0.000 0.833 123 D CB -0.160 40.624 40.800 -0.026 0.000 0.954 123 D HN 0.282 nan 8.370 nan 0.000 0.455 124 R N -0.940 119.583 120.500 0.038 0.000 2.096 124 R HA -0.169 4.174 4.340 0.004 0.000 0.235 124 R C 2.400 178.778 176.300 0.130 0.000 1.127 124 R CA 0.932 57.074 56.100 0.070 0.000 0.968 124 R CB -0.450 29.893 30.300 0.072 0.000 0.861 124 R HN 0.171 nan 8.270 nan 0.000 0.440 125 F N 0.449 120.382 119.950 -0.028 0.000 2.075 125 F HA -0.178 4.352 4.527 0.004 0.000 0.297 125 F C 1.893 177.733 175.800 0.067 0.000 1.113 125 F CA 1.377 59.385 58.000 0.013 0.000 1.218 125 F CB -0.536 38.447 39.000 -0.029 0.000 0.984 125 F HN -0.219 nan 8.300 nan 0.000 0.472 126 V N 0.859 120.782 119.914 0.015 0.000 2.221 126 V HA -0.258 3.865 4.120 0.004 0.000 0.240 126 V C 2.531 178.664 176.094 0.065 0.000 1.041 126 V CA 2.143 64.472 62.300 0.049 0.000 0.991 126 V CB -0.900 30.942 31.823 0.033 0.000 0.634 126 V HN 0.260 nan 8.190 nan 0.000 0.450 127 R N 0.766 121.296 120.500 0.049 0.000 2.198 127 R HA -0.245 4.098 4.340 0.004 0.000 0.258 127 R C 2.214 178.532 176.300 0.030 0.000 1.173 127 R CA 2.125 58.250 56.100 0.042 0.000 0.991 127 R CB -0.385 29.933 30.300 0.030 0.000 0.879 127 R HN 0.705 nan 8.270 nan 0.000 0.460 128 S N -1.804 113.909 115.700 0.021 0.000 2.603 128 S HA 0.128 4.601 4.470 0.004 0.000 0.220 128 S C 1.336 175.934 174.600 -0.003 0.000 0.967 128 S CA 0.494 58.701 58.200 0.013 0.000 0.920 128 S CB 0.604 63.816 63.200 0.020 0.000 0.773 128 S HN 0.627 nan 8.310 nan 0.000 0.529 129 G N 1.249 110.044 108.800 -0.008 0.000 2.205 129 G HA2 -0.367 3.596 3.960 0.004 0.000 0.261 129 G HA3 -0.367 3.596 3.960 0.004 0.000 0.261 129 G C 0.656 175.516 174.900 -0.068 0.000 0.980 129 G CA 0.622 45.709 45.100 -0.022 0.000 0.632 129 G HN 0.525 nan 8.290 nan 0.000 0.533 130 E N -0.325 119.811 120.200 -0.108 0.000 2.118 130 E HA -0.106 4.247 4.350 0.004 0.000 0.195 130 E C 1.867 178.260 176.600 -0.345 0.000 0.992 130 E CA 2.051 58.355 56.400 -0.161 0.000 0.804 130 E CB -0.387 29.249 29.700 -0.106 0.000 0.741 130 E HN 0.719 nan 8.360 nan 0.000 0.458 131 W N 1.279 122.053 121.300 -0.877 0.000 2.381 131 W HA -0.101 4.561 4.660 0.004 0.000 0.301 131 W C 1.982 178.358 176.519 -0.239 0.000 1.205 131 W CA 1.784 58.582 57.345 -0.912 0.000 1.285 131 W CB -0.593 28.441 29.460 -0.710 0.000 1.133 131 W HN -0.010 nan 8.180 nan 0.000 0.521 132 K N 1.291 121.591 120.400 -0.167 0.000 2.057 132 K HA -0.178 4.145 4.320 0.004 0.000 0.206 132 K C 2.143 178.677 176.600 -0.111 0.000 1.050 132 K CA 2.170 58.320 56.287 -0.228 0.000 0.935 132 K CB -0.779 31.619 32.500 -0.170 0.000 0.715 132 K HN 0.161 nan 8.250 nan 0.000 0.439 133 K N 0.406 120.769 120.400 -0.060 0.000 2.020 133 K HA -0.162 4.161 4.320 0.004 0.000 0.212 133 K C 2.144 178.763 176.600 0.031 0.000 1.050 133 K CA 1.634 57.913 56.287 -0.014 0.000 0.929 133 K CB -0.223 32.276 32.500 -0.003 0.000 0.714 133 K HN 0.054 nan 8.250 nan 0.000 0.443 134 R N -0.077 120.476 120.500 0.088 0.000 2.377 134 R HA -0.072 4.271 4.340 0.004 0.000 0.207 134 R C 0.759 177.159 176.300 0.166 0.000 1.075 134 R CA 0.808 57.017 56.100 0.181 0.000 1.035 134 R CB -0.515 29.998 30.300 0.354 0.000 0.857 134 R HN 0.631 nan 8.270 nan 0.000 0.475 135 G N 0.512 109.354 108.800 0.071 0.000 2.280 135 G HA2 -0.276 3.686 3.960 0.004 0.000 0.282 135 G HA3 -0.276 3.686 3.960 0.004 0.000 0.282 135 G C -0.014 174.917 174.900 0.051 0.000 1.000 135 G CA 0.756 45.868 45.100 0.021 0.000 0.751 135 G HN 0.225 nan 8.290 nan 0.000 0.515 136 V N 0.195 120.205 119.914 0.160 0.000 2.370 136 V HA 0.666 4.789 4.120 0.004 0.000 0.283 136 V C 1.247 177.474 176.094 0.221 0.000 1.023 136 V CA -0.053 62.332 62.300 0.142 0.000 0.857 136 V CB 0.887 32.763 31.823 0.088 0.000 0.985 136 V HN 0.565 nan 8.190 nan 0.000 0.443 137 A N 5.024 127.936 122.820 0.152 0.000 1.839 137 A HA 0.017 4.340 4.320 0.004 0.000 0.213 137 A C 0.488 178.424 177.584 0.587 0.000 1.274 137 A CA 0.847 53.058 52.037 0.289 0.000 0.608 137 A CB -0.260 18.852 19.000 0.185 0.000 0.920 137 A HN 0.824 nan 8.150 nan 0.000 0.465 138 W N -0.989 120.422 121.300 0.184 0.000 2.632 138 W HA 0.607 5.270 4.660 0.004 0.000 0.328 138 W C -0.831 175.667 176.519 -0.036 0.000 1.044 138 W CA -0.547 56.893 57.345 0.158 0.000 1.225 138 W CB 1.059 30.601 29.460 0.136 0.000 1.396 138 W HN 0.585 nan 8.180 nan 0.000 0.499 139 H N 5.953 124.658 119.070 -0.608 0.000 2.667 139 H HA 0.371 4.930 4.556 0.004 0.000 0.353 139 H C -1.979 172.751 175.328 -0.997 0.000 1.072 139 H CA -1.980 53.613 56.048 -0.760 0.000 1.214 139 H CB 2.972 31.863 29.762 -1.452 0.000 1.600 139 H HN 0.142 nan 8.280 nan 0.000 0.527 140 P HA -0.140 nan 4.420 nan 0.000 0.218 140 P C -0.069 177.096 177.300 -0.226 0.000 1.146 140 P CA 1.521 64.337 63.100 -0.473 0.000 0.813 140 P CB 0.258 31.816 31.700 -0.236 0.000 0.778 141 K N -2.873 117.561 120.400 0.057 0.000 2.537 141 K HA 0.102 4.425 4.320 0.004 0.000 0.206 141 K C -0.619 176.152 176.600 0.285 0.000 1.041 141 K CA -0.391 56.015 56.287 0.199 0.000 1.090 141 K CB 0.270 32.919 32.500 0.248 0.000 0.833 141 K HN 0.074 nan 8.250 nan 0.000 0.493 142 W N 0.624 121.828 121.300 -0.161 0.000 2.417 142 W HA 0.269 4.931 4.660 0.005 0.000 0.317 142 W C 0.071 176.398 176.519 -0.320 0.000 1.121 142 W CA -1.480 55.640 57.345 -0.375 0.000 1.208 142 W CB 0.035 29.316 29.460 -0.299 0.000 1.253 142 W HN 0.082 nan 8.180 nan 0.000 0.533 143 F N 2.105 121.878 119.950 -0.294 0.000 2.969 143 F HA -0.243 4.287 4.527 0.004 0.000 0.273 143 F C 0.168 175.840 175.800 -0.214 0.000 0.986 143 F CA -0.042 57.713 58.000 -0.409 0.000 0.926 143 F CB -1.646 37.166 39.000 -0.313 0.000 0.887 143 F HN -0.040 nan 8.300 nan 0.000 0.816 144 L N 0.652 121.803 121.223 -0.120 0.000 2.360 144 L HA 0.574 4.916 4.340 0.004 0.000 0.276 144 L C 1.049 177.929 176.870 0.017 0.000 1.121 144 L CA 0.617 55.430 54.840 -0.045 0.000 0.845 144 L CB 0.398 42.399 42.059 -0.097 0.000 1.143 144 L HN 0.415 nan 8.230 nan 0.000 0.452 145 G N 2.667 111.478 108.800 0.019 0.000 2.714 145 G HA2 0.526 4.488 3.960 0.004 0.000 0.292 145 G HA3 0.526 4.488 3.960 0.004 0.000 0.292 145 G C -1.532 173.251 174.900 -0.196 0.000 1.308 145 G CA -0.435 44.625 45.100 -0.066 0.000 0.964 145 G HN 0.332 nan 8.290 nan 0.000 0.484 146 Y N 0.865 121.219 120.300 0.090 0.000 2.304 146 Y HA 0.215 4.768 4.550 0.004 0.000 0.328 146 Y C 0.999 177.005 175.900 0.178 0.000 1.123 146 Y CA -0.492 57.672 58.100 0.107 0.000 1.218 146 Y CB 0.741 39.239 38.460 0.063 0.000 1.207 146 Y HN 0.307 nan 8.280 nan 0.000 0.495 147 D N 1.504 122.101 120.400 0.329 0.000 2.378 147 D HA 0.043 4.685 4.640 0.004 0.000 0.238 147 D C 0.376 176.926 176.300 0.418 0.000 1.180 147 D CA 0.356 54.539 54.000 0.305 0.000 0.895 147 D CB 1.935 42.889 40.800 0.257 0.000 1.192 147 D HN 0.394 nan 8.370 nan 0.000 0.438 148 V N 0.739 120.865 119.914 0.353 0.000 3.137 148 V HA -0.057 4.066 4.120 0.004 0.000 0.236 148 V C 0.236 176.528 176.094 0.330 0.000 1.260 148 V CA -0.120 62.334 62.300 0.256 0.000 1.244 148 V CB -0.094 31.677 31.823 -0.087 0.000 1.016 148 V HN 0.489 nan 8.190 nan 0.000 0.477 149 Y N 2.192 122.670 120.300 0.296 0.000 2.729 149 Y HA 0.359 4.912 4.550 0.004 0.000 0.331 149 Y C 1.302 177.327 175.900 0.208 0.000 1.208 149 Y CA 1.331 59.602 58.100 0.284 0.000 1.521 149 Y CB 0.293 38.883 38.460 0.217 0.000 1.233 149 Y HN 0.363 nan 8.280 nan 0.000 0.539 150 G N 3.691 112.437 108.800 -0.090 0.000 2.253 150 G HA2 -0.278 3.685 3.960 0.004 0.000 0.251 150 G HA3 -0.278 3.685 3.960 0.004 0.000 0.251 150 G C 0.482 175.433 174.900 0.085 0.000 0.998 150 G CA 0.204 45.302 45.100 -0.004 0.000 0.621 150 G HN 0.497 nan 8.290 nan 0.000 0.524 151 K N 0.636 121.133 120.400 0.162 0.000 2.143 151 K HA 0.479 4.802 4.320 0.004 0.000 0.239 151 K C 0.329 177.019 176.600 0.149 0.000 1.048 151 K CA 0.078 56.473 56.287 0.179 0.000 0.867 151 K CB -0.225 32.468 32.500 0.322 0.000 1.088 151 K HN 0.113 nan 8.250 nan 0.000 0.510 152 T N 1.663 116.284 114.554 0.112 0.000 2.744 152 T HA 0.281 4.634 4.350 0.004 0.000 0.291 152 T C -0.162 174.621 174.700 0.138 0.000 0.957 152 T CA -0.486 61.665 62.100 0.085 0.000 1.002 152 T CB 0.343 69.222 68.868 0.019 0.000 0.919 152 T HN 0.219 nan 8.240 nan 0.000 0.468 153 I N 3.736 124.389 120.570 0.139 0.000 2.354 153 I HA 0.563 4.736 4.170 0.004 0.000 0.292 153 I C 0.318 176.490 176.117 0.091 0.000 0.989 153 I CA -0.600 60.788 61.300 0.146 0.000 1.188 153 I CB 0.966 39.039 38.000 0.122 0.000 1.342 153 I HN 0.711 nan 8.210 nan 0.000 0.457 154 G N 8.393 117.234 108.800 0.069 0.000 2.522 154 G HA2 0.542 4.504 3.960 0.004 0.000 0.318 154 G HA3 0.542 4.504 3.960 0.004 0.000 0.318 154 G C -0.586 174.350 174.900 0.060 0.000 1.192 154 G CA -0.401 44.726 45.100 0.045 0.000 0.988 154 G HN 0.563 nan 8.290 nan 0.000 0.480 155 I N 2.655 123.285 120.570 0.100 0.000 2.342 155 I HA 0.296 4.469 4.170 0.004 0.000 0.291 155 I C -0.043 176.156 176.117 0.137 0.000 1.010 155 I CA -0.439 60.923 61.300 0.104 0.000 1.308 155 I CB 1.664 39.727 38.000 0.105 0.000 1.400 155 I HN 0.252 nan 8.210 nan 0.000 0.488 156 I N 6.229 126.861 120.570 0.103 0.000 2.337 156 I HA 0.456 4.629 4.170 0.004 0.000 0.285 156 I C 0.344 176.517 176.117 0.094 0.000 1.041 156 I CA -0.252 61.133 61.300 0.142 0.000 1.199 156 I CB 1.032 39.108 38.000 0.126 0.000 1.370 156 I HN 0.853 nan 8.210 nan 0.000 0.470 157 G N 5.642 114.495 108.800 0.090 0.000 2.798 157 G HA2 -0.135 3.828 3.960 0.004 0.000 0.658 157 G HA3 -0.135 3.828 3.960 0.004 0.000 0.658 157 G C -0.967 173.935 174.900 0.002 0.000 1.148 157 G CA -0.963 44.154 45.100 0.029 0.000 1.200 157 G HN 0.438 nan 8.290 nan 0.000 0.519 158 L N 3.143 124.346 121.223 -0.033 0.000 2.648 158 L HA 0.622 4.965 4.340 0.004 0.000 0.238 158 L C 1.189 177.993 176.870 -0.110 0.000 1.316 158 L CA 0.746 55.504 54.840 -0.137 0.000 1.241 158 L CB -0.182 41.630 42.059 -0.411 0.000 1.499 158 L HN 0.728 nan 8.230 nan 0.000 0.411 159 G N 0.088 108.851 108.800 -0.062 0.000 2.782 159 G HA2 0.230 4.193 3.960 0.004 0.000 0.201 159 G HA3 0.230 4.193 3.960 0.004 0.000 0.201 159 G C 0.870 175.746 174.900 -0.041 0.000 1.374 159 G CA -0.457 44.616 45.100 -0.046 0.000 1.039 159 G HN 0.344 nan 8.290 nan 0.000 0.576 160 R N -1.069 119.415 120.500 -0.026 0.000 2.083 160 R HA -0.074 4.269 4.340 0.004 0.000 0.237 160 R C 2.480 178.767 176.300 -0.022 0.000 1.137 160 R CA 1.326 57.413 56.100 -0.021 0.000 0.951 160 R CB -0.345 29.949 30.300 -0.009 0.000 0.851 160 R HN 0.338 nan 8.270 nan 0.000 0.434 161 I N -0.247 120.311 120.570 -0.020 0.000 2.193 161 I HA -0.085 4.087 4.170 0.004 0.000 0.240 161 I C 2.536 178.643 176.117 -0.015 0.000 1.084 161 I CA 1.523 62.813 61.300 -0.016 0.000 1.365 161 I CB -1.824 36.166 38.000 -0.016 0.000 1.064 161 I HN 0.284 nan 8.210 nan 0.000 0.410 162 G N 0.689 109.477 108.800 -0.020 0.000 2.529 162 G HA2 -0.310 3.653 3.960 0.004 0.000 0.219 162 G HA3 -0.310 3.653 3.960 0.004 0.000 0.219 162 G C 1.561 176.444 174.900 -0.029 0.000 1.177 162 G CA 0.793 45.882 45.100 -0.018 0.000 0.773 162 G HN 0.474 nan 8.290 nan 0.000 0.573 163 Q N 0.156 119.924 119.800 -0.054 0.000 2.170 163 Q HA 0.002 4.345 4.340 0.004 0.000 0.203 163 Q C 3.003 178.978 176.000 -0.041 0.000 0.976 163 Q CA 1.111 56.876 55.803 -0.064 0.000 0.858 163 Q CB -0.257 28.436 28.738 -0.073 0.000 0.907 163 Q HN 0.522 nan 8.270 nan 0.000 0.433 164 A N 1.188 123.990 122.820 -0.031 0.000 1.873 164 A HA -0.172 4.151 4.320 0.004 0.000 0.215 164 A C 2.014 179.577 177.584 -0.035 0.000 1.186 164 A CA 1.095 53.113 52.037 -0.032 0.000 0.616 164 A CB -0.495 18.490 19.000 -0.024 0.000 0.823 164 A HN 0.255 nan 8.150 nan 0.000 0.442 165 I N 0.269 120.837 120.570 -0.003 0.000 2.151 165 I HA -0.301 3.872 4.170 0.004 0.000 0.243 165 I C 2.935 179.066 176.117 0.024 0.000 1.080 165 I CA 1.637 62.962 61.300 0.042 0.000 1.339 165 I CB -1.784 36.279 38.000 0.105 0.000 1.039 165 I HN 0.364 nan 8.210 nan 0.000 0.409 166 A N 1.259 124.090 122.820 0.018 0.000 1.883 166 A HA -0.246 4.077 4.320 0.004 0.000 0.217 166 A C 2.390 179.965 177.584 -0.015 0.000 1.186 166 A CA 1.956 54.004 52.037 0.019 0.000 0.624 166 A CB -0.625 18.376 19.000 0.001 0.000 0.822 166 A HN 0.401 nan 8.150 nan 0.000 0.444 167 K N -0.727 119.648 120.400 -0.041 0.000 2.063 167 K HA -0.173 4.149 4.320 0.004 0.000 0.208 167 K C 2.282 178.828 176.600 -0.089 0.000 1.048 167 K CA 1.766 58.021 56.287 -0.053 0.000 0.928 167 K CB -0.199 32.270 32.500 -0.052 0.000 0.713 167 K HN 0.420 nan 8.250 nan 0.000 0.442 168 R N 0.315 120.712 120.500 -0.172 0.000 2.092 168 R HA -0.037 4.305 4.340 0.004 0.000 0.231 168 R C 2.362 178.483 176.300 -0.299 0.000 1.119 168 R CA 1.129 57.034 56.100 -0.326 0.000 0.970 168 R CB -0.318 29.604 30.300 -0.630 0.000 0.864 168 R HN 0.188 nan 8.270 nan 0.000 0.440 169 A N 1.402 124.107 122.820 -0.193 0.000 1.940 169 A HA -0.226 4.097 4.320 0.004 0.000 0.219 169 A C 2.014 179.669 177.584 0.119 0.000 1.176 169 A CA 1.520 53.614 52.037 0.095 0.000 0.631 169 A CB -0.381 18.726 19.000 0.177 0.000 0.814 169 A HN 0.230 nan 8.150 nan 0.000 0.446 170 K N -0.552 119.869 120.400 0.036 0.000 2.211 170 K HA -0.114 4.209 4.320 0.004 0.000 0.204 170 K C 1.806 178.408 176.600 0.003 0.000 1.047 170 K CA 1.219 57.515 56.287 0.015 0.000 0.935 170 K CB -0.435 32.062 32.500 -0.004 0.000 0.728 170 K HN 0.423 nan 8.250 nan 0.000 0.452 171 G N -0.518 108.292 108.800 0.017 0.000 2.534 171 G HA2 -0.137 3.825 3.960 0.004 0.000 0.217 171 G HA3 -0.137 3.825 3.960 0.004 0.000 0.217 171 G C 0.681 175.498 174.900 -0.139 0.000 1.128 171 G CA 0.175 45.241 45.100 -0.057 0.000 0.784 171 G HN 0.238 nan 8.290 nan 0.000 0.542 172 F N 0.083 119.990 119.950 -0.072 0.000 2.668 172 F HA 0.296 4.826 4.527 0.004 0.000 0.297 172 F C 1.047 176.544 175.800 -0.504 0.000 1.124 172 F CA -1.048 56.883 58.000 -0.116 0.000 1.353 172 F CB -0.270 38.776 39.000 0.077 0.000 0.992 172 F HN 0.102 nan 8.300 nan 0.000 0.524 173 N N 1.316 119.830 118.700 -0.309 0.000 2.716 173 N HA -0.257 4.486 4.740 0.004 0.000 0.250 173 N C -0.470 174.924 175.510 -0.194 0.000 1.033 173 N CA 0.492 53.338 53.050 -0.340 0.000 0.727 173 N CB -0.764 37.322 38.487 -0.668 0.000 0.950 173 N HN 0.302 nan 8.380 nan 0.000 0.541 174 M N 0.096 119.672 119.600 -0.041 0.000 2.314 174 M HA 0.206 4.688 4.480 0.004 0.000 0.342 174 M C 0.947 177.270 176.300 0.038 0.000 1.171 174 M CA -0.539 54.779 55.300 0.031 0.000 1.098 174 M CB 1.364 34.026 32.600 0.102 0.000 1.559 174 M HN 0.125 nan 8.290 nan 0.000 0.459 175 R N 2.795 123.325 120.500 0.049 0.000 2.234 175 R HA 0.444 4.787 4.340 0.004 0.000 0.324 175 R C -1.352 174.987 176.300 0.066 0.000 1.054 175 R CA -0.206 55.923 56.100 0.048 0.000 0.912 175 R CB 0.247 30.570 30.300 0.039 0.000 1.030 175 R HN 0.686 nan 8.270 nan 0.000 0.455 176 I N 6.779 127.394 120.570 0.074 0.000 2.315 176 I HA 0.237 4.409 4.170 0.004 0.000 0.291 176 I C -0.034 176.153 176.117 0.117 0.000 1.006 176 I CA -0.483 60.876 61.300 0.099 0.000 1.265 176 I CB 1.152 39.214 38.000 0.104 0.000 1.387 176 I HN 0.428 nan 8.210 nan 0.000 0.475 177 L N 6.842 128.127 121.223 0.104 0.000 2.304 177 L HA 0.678 5.021 4.340 0.004 0.000 0.268 177 L C -1.021 175.939 176.870 0.150 0.000 1.010 177 L CA -1.105 53.772 54.840 0.061 0.000 0.813 177 L CB 1.996 44.042 42.059 -0.021 0.000 1.315 177 L HN 0.564 nan 8.230 nan 0.000 0.445 178 Y N 0.039 120.313 120.300 -0.043 0.000 2.583 178 Y HA 0.492 5.045 4.550 0.004 0.000 0.330 178 Y C -2.088 173.757 175.900 -0.092 0.000 1.185 178 Y CA -1.482 56.604 58.100 -0.023 0.000 1.107 178 Y CB 0.781 39.256 38.460 0.026 0.000 1.344 178 Y HN 0.445 nan 8.280 nan 0.000 0.463 179 Y N 2.592 122.864 120.300 -0.047 0.000 2.346 179 Y HA 0.787 5.340 4.550 0.004 0.000 0.332 179 Y C -1.086 174.934 175.900 0.200 0.000 0.985 179 Y CA -0.414 57.589 58.100 -0.162 0.000 1.112 179 Y CB 1.973 40.296 38.460 -0.227 0.000 1.170 179 Y HN 0.988 nan 8.280 nan 0.000 0.447 180 S N 4.405 119.925 115.700 -0.300 0.000 2.732 180 S HA 0.509 4.982 4.470 0.004 0.000 0.293 180 S C 0.685 175.080 174.600 -0.341 0.000 1.159 180 S CA -0.826 57.224 58.200 -0.250 0.000 0.847 180 S CB 1.557 64.813 63.200 0.093 0.000 1.169 180 S HN 0.885 nan 8.310 nan 0.000 0.501 181 R N 0.133 120.525 120.500 -0.179 0.000 2.073 181 R HA -0.014 4.329 4.340 0.004 0.000 0.234 181 R C 0.435 176.703 176.300 -0.054 0.000 1.134 181 R CA 1.710 57.748 56.100 -0.103 0.000 0.952 181 R CB -0.535 29.740 30.300 -0.042 0.000 0.850 181 R HN 0.802 nan 8.270 nan 0.000 0.433 182 T N -1.548 112.989 114.554 -0.027 0.000 2.909 182 T HA 0.475 4.827 4.350 0.004 0.000 0.299 182 T C -0.532 174.172 174.700 0.008 0.000 1.073 182 T CA -1.004 61.079 62.100 -0.030 0.000 0.999 182 T CB 2.612 71.463 68.868 -0.027 0.000 1.098 182 T HN -0.029 nan 8.240 nan 0.000 0.477 183 R N 1.303 121.776 120.500 -0.044 0.000 2.308 183 R HA 0.458 4.801 4.340 0.004 0.000 0.305 183 R C -0.186 176.122 176.300 0.013 0.000 1.053 183 R CA -0.658 55.453 56.100 0.018 0.000 0.957 183 R CB 0.975 31.183 30.300 -0.153 0.000 1.022 183 R HN 0.504 nan 8.270 nan 0.000 0.461 184 K N 3.369 123.794 120.400 0.041 0.000 2.464 184 K HA 0.032 4.355 4.320 0.004 0.000 0.252 184 K C 0.748 177.361 176.600 0.023 0.000 1.000 184 K CA -0.377 55.912 56.287 0.004 0.000 0.951 184 K CB 1.371 33.854 32.500 -0.028 0.000 1.183 184 K HN 0.615 nan 8.250 nan 0.000 0.445 185 E N 2.668 122.880 120.200 0.020 0.000 2.077 185 E HA -0.287 4.065 4.350 0.004 0.000 0.193 185 E C 1.231 177.844 176.600 0.021 0.000 0.989 185 E CA 1.450 57.868 56.400 0.030 0.000 0.800 185 E CB 0.022 29.730 29.700 0.014 0.000 0.746 185 E HN 0.673 nan 8.360 nan 0.000 0.452 186 E N 0.697 120.901 120.200 0.006 0.000 2.209 186 E HA -0.125 4.228 4.350 0.004 0.000 0.196 186 E C 2.061 178.659 176.600 -0.004 0.000 0.993 186 E CA 1.166 57.567 56.400 0.001 0.000 0.819 186 E CB 0.223 29.920 29.700 -0.004 0.000 0.745 186 E HN 0.156 nan 8.360 nan 0.000 0.477 187 V N 0.623 120.529 119.914 -0.013 0.000 2.379 187 V HA -0.160 3.963 4.120 0.004 0.000 0.243 187 V C 1.966 178.047 176.094 -0.022 0.000 1.035 187 V CA 1.657 63.935 62.300 -0.037 0.000 1.035 187 V CB -0.395 31.379 31.823 -0.081 0.000 0.673 187 V HN 0.231 nan 8.190 nan 0.000 0.457 188 E N 0.164 120.374 120.200 0.017 0.000 2.130 188 E HA -0.301 4.052 4.350 0.004 0.000 0.196 188 E C 2.355 178.997 176.600 0.069 0.000 0.998 188 E CA 1.709 58.163 56.400 0.091 0.000 0.806 188 E CB -0.182 29.625 29.700 0.179 0.000 0.738 188 E HN 0.508 nan 8.360 nan 0.000 0.459 189 R N 1.266 121.792 120.500 0.043 0.000 2.055 189 R HA -0.163 4.180 4.340 0.004 0.000 0.228 189 R C 2.293 178.606 176.300 0.022 0.000 1.143 189 R CA 1.702 57.822 56.100 0.033 0.000 0.945 189 R CB -0.256 30.059 30.300 0.024 0.000 0.841 189 R HN 0.096 nan 8.270 nan 0.000 0.429 190 E N 0.594 120.799 120.200 0.010 0.000 2.086 190 E HA -0.228 4.125 4.350 0.004 0.000 0.200 190 E C 1.947 178.548 176.600 0.001 0.000 1.012 190 E CA 1.854 58.255 56.400 0.001 0.000 0.812 190 E CB -0.084 29.611 29.700 -0.009 0.000 0.743 190 E HN 0.512 nan 8.360 nan 0.000 0.453 191 L N -0.143 121.080 121.223 -0.001 0.000 2.375 191 L HA 0.033 4.376 4.340 0.004 0.000 0.215 191 L C 0.832 177.717 176.870 0.025 0.000 1.108 191 L CA 0.278 55.119 54.840 0.001 0.000 0.830 191 L CB -0.141 41.906 42.059 -0.021 0.000 0.959 191 L HN 0.232 nan 8.230 nan 0.000 0.457 192 N N 0.528 119.253 118.700 0.042 0.000 2.771 192 N HA -0.160 4.583 4.740 0.004 0.000 0.249 192 N C -0.562 175.002 175.510 0.090 0.000 1.069 192 N CA 0.723 53.808 53.050 0.059 0.000 0.688 192 N CB -0.817 37.695 38.487 0.041 0.000 0.928 192 N HN 0.362 nan 8.380 nan 0.000 0.551 193 A N 0.710 123.612 122.820 0.137 0.000 2.287 193 A HA 0.514 4.837 4.320 0.004 0.000 0.317 193 A C 0.108 177.890 177.584 0.329 0.000 1.220 193 A CA -0.589 51.590 52.037 0.236 0.000 0.835 193 A CB 0.785 19.940 19.000 0.259 0.000 1.180 193 A HN 0.403 nan 8.150 nan 0.000 0.500 194 E N 2.682 123.004 120.200 0.204 0.000 2.259 194 E HA 0.302 4.654 4.350 0.004 0.000 0.281 194 E C -1.000 175.567 176.600 -0.055 0.000 1.037 194 E CA -0.346 56.123 56.400 0.114 0.000 0.854 194 E CB 0.503 30.233 29.700 0.050 0.000 1.051 194 E HN 0.542 nan 8.360 nan 0.000 0.409 195 F N 5.028 124.805 119.950 -0.288 0.000 2.418 195 F HA 0.307 4.837 4.527 0.004 0.000 0.341 195 F C -0.465 175.151 175.800 -0.307 0.000 1.120 195 F CA 0.128 57.730 58.000 -0.664 0.000 1.232 195 F CB 0.551 39.253 39.000 -0.497 0.000 1.175 195 F HN 0.254 nan 8.300 nan 0.000 0.569 196 K N 4.820 124.461 120.400 -1.264 0.000 2.568 196 K HA 0.343 4.665 4.320 0.004 0.000 0.273 196 K C -2.916 173.191 176.600 -0.821 0.000 0.951 196 K CA -1.843 54.038 56.287 -0.678 0.000 0.854 196 K CB 1.647 33.928 32.500 -0.365 0.000 1.424 196 K HN 0.274 nan 8.250 nan 0.000 0.427 197 P HA 0.052 nan 4.420 nan 0.000 0.269 197 P C 0.961 178.038 177.300 -0.371 0.000 1.215 197 P CA -0.473 62.491 63.100 -0.226 0.000 0.780 197 P CB 0.531 32.178 31.700 -0.088 0.000 0.898 198 L N 2.680 123.523 121.223 -0.632 0.000 2.081 198 L HA -0.221 4.122 4.340 0.004 0.000 0.212 198 L C 2.035 178.681 176.870 -0.374 0.000 1.080 198 L CA 1.969 56.376 54.840 -0.723 0.000 0.754 198 L CB -1.057 40.330 42.059 -1.119 0.000 0.893 198 L HN 0.466 nan 8.230 nan 0.000 0.433 199 E N -0.844 119.181 120.200 -0.292 0.000 2.051 199 E HA -0.245 4.108 4.350 0.004 0.000 0.192 199 E C 1.689 178.189 176.600 -0.166 0.000 0.991 199 E CA 1.564 57.847 56.400 -0.195 0.000 0.799 199 E CB -0.057 29.553 29.700 -0.150 0.000 0.748 199 E HN 0.596 nan 8.360 nan 0.000 0.449 200 D N 0.771 121.073 120.400 -0.164 0.000 2.144 200 D HA -0.168 4.475 4.640 0.004 0.000 0.200 200 D C 2.157 178.371 176.300 -0.142 0.000 0.978 200 D CA 0.600 54.519 54.000 -0.136 0.000 0.833 200 D CB -0.305 40.420 40.800 -0.125 0.000 0.961 200 D HN 0.254 nan 8.370 nan 0.000 0.470 201 L N 0.564 121.682 121.223 -0.176 0.000 2.079 201 L HA -0.152 4.190 4.340 0.004 0.000 0.210 201 L C 2.251 179.047 176.870 -0.123 0.000 1.081 201 L CA 1.001 55.751 54.840 -0.150 0.000 0.752 201 L CB -0.126 41.835 42.059 -0.163 0.000 0.896 201 L HN -0.014 nan 8.230 nan 0.000 0.433 202 L N -0.516 120.625 121.223 -0.137 0.000 2.056 202 L HA -0.153 4.190 4.340 0.004 0.000 0.207 202 L C 2.852 179.653 176.870 -0.115 0.000 1.078 202 L CA 1.287 56.054 54.840 -0.121 0.000 0.749 202 L CB -0.493 41.489 42.059 -0.129 0.000 0.901 202 L HN 0.305 nan 8.230 nan 0.000 0.433 203 R N 0.207 120.639 120.500 -0.113 0.000 2.073 203 R HA -0.091 4.251 4.340 0.004 0.000 0.229 203 R C 1.793 178.034 176.300 -0.099 0.000 1.120 203 R CA 1.087 57.124 56.100 -0.104 0.000 0.967 203 R CB -0.283 29.959 30.300 -0.096 0.000 0.862 203 R HN 0.427 nan 8.270 nan 0.000 0.436 204 E N 0.841 120.984 120.200 -0.094 0.000 2.442 204 E HA 0.077 4.430 4.350 0.004 0.000 0.195 204 E C -0.098 176.452 176.600 -0.085 0.000 1.030 204 E CA 0.023 56.373 56.400 -0.083 0.000 0.869 204 E CB 0.449 30.106 29.700 -0.071 0.000 0.857 204 E HN 0.083 nan 8.360 nan 0.000 0.505 205 S N 1.314 116.957 115.700 -0.096 0.000 2.565 205 S HA 0.058 4.531 4.470 0.004 0.000 0.274 205 S C 0.408 174.905 174.600 -0.172 0.000 1.309 205 S CA -0.551 57.592 58.200 -0.095 0.000 1.043 205 S CB 1.109 64.267 63.200 -0.070 0.000 0.939 205 S HN 0.116 nan 8.310 nan 0.000 0.504 206 D N 0.788 121.062 120.400 -0.210 0.000 2.240 206 D HA 0.121 4.763 4.640 0.004 0.000 0.206 206 D C -0.468 175.316 176.300 -0.859 0.000 0.963 206 D CA 1.117 54.807 54.000 -0.516 0.000 0.863 206 D CB 0.231 40.730 40.800 -0.502 0.000 0.973 206 D HN 0.412 nan 8.370 nan 0.000 0.501 207 F N 0.286 120.156 119.950 -0.135 0.000 2.562 207 F HA 0.299 4.829 4.527 0.004 0.000 0.319 207 F C -0.358 175.366 175.800 -0.126 0.000 1.154 207 F CA -0.997 56.908 58.000 -0.157 0.000 0.931 207 F CB 1.990 40.873 39.000 -0.196 0.000 1.198 207 F HN -0.443 nan 8.300 nan 0.000 0.444 208 V N 4.419 124.348 119.914 0.026 0.000 2.350 208 V HA 0.473 4.596 4.120 0.004 0.000 0.276 208 V C -0.418 175.668 176.094 -0.013 0.000 1.028 208 V CA -0.754 61.542 62.300 -0.007 0.000 0.860 208 V CB 1.391 33.187 31.823 -0.045 0.000 0.990 208 V HN 0.510 nan 8.190 nan 0.000 0.453 209 V N 6.750 126.660 119.914 -0.007 0.000 2.357 209 V HA 0.414 4.536 4.120 0.004 0.000 0.284 209 V C -0.019 176.065 176.094 -0.018 0.000 1.018 209 V CA -0.536 61.747 62.300 -0.028 0.000 0.841 209 V CB 1.510 33.317 31.823 -0.027 0.000 0.991 209 V HN 0.656 nan 8.190 nan 0.000 0.437 210 L N 4.368 125.567 121.223 -0.041 0.000 2.319 210 L HA 0.613 4.956 4.340 0.004 0.000 0.280 210 L C 0.736 177.584 176.870 -0.038 0.000 1.099 210 L CA 0.103 54.921 54.840 -0.037 0.000 0.828 210 L CB 1.074 43.093 42.059 -0.066 0.000 1.150 210 L HN 0.778 nan 8.230 nan 0.000 0.442 211 A N 4.047 126.857 122.820 -0.017 0.000 2.843 211 A HA 0.516 4.839 4.320 0.004 0.000 0.248 211 A C -0.287 177.284 177.584 -0.021 0.000 0.904 211 A CA -0.352 51.671 52.037 -0.023 0.000 1.091 211 A CB 0.275 19.268 19.000 -0.011 0.000 1.208 211 A HN 0.427 nan 8.150 nan 0.000 0.476 212 V N -3.294 116.606 119.914 -0.023 0.000 2.994 212 V HA 0.841 4.964 4.120 0.004 0.000 0.318 212 V C -3.014 173.053 176.094 -0.046 0.000 1.085 212 V CA -2.457 59.830 62.300 -0.022 0.000 0.998 212 V CB 1.083 32.909 31.823 0.005 0.000 1.063 212 V HN 0.183 nan 8.190 nan 0.000 0.447 213 P HA 0.463 nan 4.420 nan 0.000 0.278 213 P C -1.080 176.180 177.300 -0.065 0.000 1.258 213 P CA -0.596 62.443 63.100 -0.102 0.000 0.811 213 P CB 0.626 32.236 31.700 -0.150 0.000 1.063 214 L N 2.042 123.221 121.223 -0.073 0.000 2.295 214 L HA 0.426 4.769 4.340 0.004 0.000 0.288 214 L C -0.152 176.717 176.870 -0.001 0.000 1.079 214 L CA 0.539 55.370 54.840 -0.014 0.000 0.830 214 L CB -0.799 41.262 42.059 0.003 0.000 1.200 214 L HN 0.498 nan 8.230 nan 0.000 0.438 215 T N 1.011 115.585 114.554 0.033 0.000 2.916 215 T HA 0.426 4.779 4.350 0.004 0.000 0.292 215 T C 1.033 175.777 174.700 0.073 0.000 1.064 215 T CA -0.532 61.592 62.100 0.041 0.000 1.011 215 T CB 1.262 70.150 68.868 0.034 0.000 1.152 215 T HN 0.704 nan 8.240 nan 0.000 0.510 216 R N 0.449 120.979 120.500 0.051 0.000 2.249 216 R HA -0.048 4.295 4.340 0.004 0.000 0.230 216 R C 1.167 177.515 176.300 0.080 0.000 1.121 216 R CA 1.354 57.482 56.100 0.047 0.000 0.997 216 R CB -0.430 29.873 30.300 0.004 0.000 0.867 216 R HN 0.618 nan 8.270 nan 0.000 0.465 217 E N 0.717 120.962 120.200 0.075 0.000 2.230 217 E HA -0.057 4.295 4.350 0.004 0.000 0.192 217 E C 1.410 178.071 176.600 0.101 0.000 0.987 217 E CA 1.636 58.086 56.400 0.082 0.000 0.841 217 E CB 0.396 30.139 29.700 0.073 0.000 0.783 217 E HN 0.586 nan 8.360 nan 0.000 0.481 218 T N -2.575 112.040 114.554 0.102 0.000 3.069 218 T HA 0.060 4.413 4.350 0.004 0.000 0.252 218 T C 0.319 175.080 174.700 0.103 0.000 1.053 218 T CA -0.508 61.647 62.100 0.091 0.000 0.964 218 T CB -0.430 68.474 68.868 0.059 0.000 1.005 218 T HN 0.055 nan 8.240 nan 0.000 0.532 219 Y N 3.302 123.614 120.300 0.021 0.000 2.650 219 Y HA 0.111 4.663 4.550 0.004 0.000 0.331 219 Y C 0.907 176.867 175.900 0.099 0.000 1.165 219 Y CA 0.117 58.224 58.100 0.012 0.000 1.473 219 Y CB -0.649 37.775 38.460 -0.059 0.000 1.224 219 Y HN 0.521 nan 8.280 nan 0.000 0.533 220 H N 3.609 122.327 119.070 -0.588 0.000 2.861 220 H HA -0.271 4.288 4.556 0.004 0.000 0.289 220 H C 1.307 176.544 175.328 -0.152 0.000 1.176 220 H CA 0.263 56.069 56.048 -0.403 0.000 1.146 220 H CB -0.623 28.911 29.762 -0.380 0.000 1.330 220 H HN 0.713 nan 8.280 nan 0.000 0.379 221 L N 0.514 121.737 121.223 0.001 0.000 2.051 221 L HA -0.124 4.219 4.340 0.004 0.000 0.214 221 L C 0.873 177.724 176.870 -0.033 0.000 1.076 221 L CA 2.017 56.860 54.840 0.006 0.000 0.758 221 L CB -0.077 41.991 42.059 0.014 0.000 0.890 221 L HN 0.249 nan 8.230 nan 0.000 0.433 222 I N 1.215 121.742 120.570 -0.071 0.000 2.281 222 I HA 0.211 4.384 4.170 0.004 0.000 0.293 222 I C -0.107 175.941 176.117 -0.115 0.000 1.085 222 I CA -0.164 61.084 61.300 -0.087 0.000 1.257 222 I CB -0.192 37.752 38.000 -0.094 0.000 1.430 222 I HN 0.407 nan 8.210 nan 0.000 0.489 223 N N 3.171 121.825 118.700 -0.077 0.000 2.815 223 N HA 0.336 5.079 4.740 0.004 0.000 0.315 223 N C 0.815 176.323 175.510 -0.003 0.000 1.320 223 N CA -0.928 52.079 53.050 -0.071 0.000 0.846 223 N CB 0.343 38.807 38.487 -0.039 0.000 1.344 223 N HN 0.392 nan 8.380 nan 0.000 0.593 224 E N -0.095 120.133 120.200 0.047 0.000 2.086 224 E HA -0.389 3.964 4.350 0.004 0.000 0.205 224 E C 1.250 177.857 176.600 0.012 0.000 1.027 224 E CA 1.939 58.429 56.400 0.151 0.000 0.830 224 E CB -0.060 29.737 29.700 0.163 0.000 0.751 224 E HN 0.728 nan 8.360 nan 0.000 0.456 225 E N -0.226 119.950 120.200 -0.040 0.000 2.049 225 E HA -0.250 4.103 4.350 0.004 0.000 0.198 225 E C 2.256 178.796 176.600 -0.099 0.000 1.007 225 E CA 1.334 57.678 56.400 -0.094 0.000 0.809 225 E CB 0.034 29.692 29.700 -0.070 0.000 0.749 225 E HN 0.182 nan 8.360 nan 0.000 0.450 226 R N 0.039 120.496 120.500 -0.070 0.000 2.120 226 R HA -0.110 4.232 4.340 0.004 0.000 0.234 226 R C 2.568 178.830 176.300 -0.063 0.000 1.123 226 R CA 0.741 56.794 56.100 -0.079 0.000 0.975 226 R CB -0.404 29.850 30.300 -0.076 0.000 0.866 226 R HN 0.325 nan 8.270 nan 0.000 0.446 227 L N 0.918 122.133 121.223 -0.014 0.000 2.027 227 L HA -0.173 4.170 4.340 0.004 0.000 0.206 227 L C 2.368 179.248 176.870 0.016 0.000 1.074 227 L CA 1.489 56.363 54.840 0.056 0.000 0.745 227 L CB -0.317 41.870 42.059 0.214 0.000 0.898 227 L HN 0.115 nan 8.230 nan 0.000 0.433 228 K N 0.026 120.346 120.400 -0.132 0.000 2.152 228 K HA -0.165 4.157 4.320 0.004 0.000 0.206 228 K C 2.019 178.499 176.600 -0.200 0.000 1.048 228 K CA 1.096 57.188 56.287 -0.325 0.000 0.933 228 K CB -0.209 31.977 32.500 -0.523 0.000 0.721 228 K HN 0.285 nan 8.250 nan 0.000 0.447 229 L N 0.556 121.689 121.223 -0.150 0.000 2.201 229 L HA -0.083 4.259 4.340 0.004 0.000 0.212 229 L C 1.293 178.097 176.870 -0.111 0.000 1.105 229 L CA 0.465 55.228 54.840 -0.128 0.000 0.775 229 L CB -0.233 41.754 42.059 -0.121 0.000 0.913 229 L HN 0.228 nan 8.230 nan 0.000 0.440 230 M N -0.043 119.501 119.600 -0.093 0.000 2.226 230 M HA 0.110 4.593 4.480 0.004 0.000 0.324 230 M C 0.396 176.641 176.300 -0.093 0.000 1.112 230 M CA 0.167 55.411 55.300 -0.092 0.000 1.176 230 M CB 0.642 33.197 32.600 -0.076 0.000 1.430 230 M HN -0.034 nan 8.290 nan 0.000 0.462 231 K N 1.313 121.642 120.400 -0.120 0.000 2.336 231 K HA 0.037 4.360 4.320 0.004 0.000 0.262 231 K C 0.528 177.065 176.600 -0.105 0.000 0.992 231 K CA 0.023 56.237 56.287 -0.122 0.000 0.927 231 K CB 0.501 32.901 32.500 -0.166 0.000 0.956 231 K HN 0.533 nan 8.250 nan 0.000 0.495 232 K N 0.534 120.889 120.400 -0.074 0.000 2.432 232 K HA -0.063 4.260 4.320 0.004 0.000 0.196 232 K C 1.461 178.009 176.600 -0.087 0.000 1.038 232 K CA 1.223 57.492 56.287 -0.031 0.000 0.986 232 K CB 0.092 32.598 32.500 0.011 0.000 0.782 232 K HN 0.700 nan 8.250 nan 0.000 0.485 233 T N -2.202 112.237 114.554 -0.193 0.000 3.069 233 T HA 0.310 4.663 4.350 0.004 0.000 0.252 233 T C 0.737 175.015 174.700 -0.704 0.000 1.053 233 T CA -0.455 61.387 62.100 -0.430 0.000 0.964 233 T CB 0.283 68.959 68.868 -0.320 0.000 1.005 233 T HN 0.055 nan 8.240 nan 0.000 0.532 234 A N 1.373 123.928 122.820 -0.440 0.000 2.386 234 A HA 0.678 5.001 4.320 0.004 0.000 0.248 234 A C -0.079 177.279 177.584 -0.377 0.000 1.082 234 A CA -0.478 51.291 52.037 -0.446 0.000 0.789 234 A CB 0.019 18.854 19.000 -0.276 0.000 1.025 234 A HN 0.591 nan 8.150 nan 0.000 0.490 235 I N 1.122 121.489 120.570 -0.338 0.000 2.498 235 I HA 0.290 4.463 4.170 0.004 0.000 0.290 235 I C -0.951 175.125 176.117 -0.069 0.000 1.032 235 I CA -0.697 60.514 61.300 -0.148 0.000 1.073 235 I CB 1.905 39.896 38.000 -0.015 0.000 1.251 235 I HN 0.580 nan 8.210 nan 0.000 0.426 236 L N 7.972 129.156 121.223 -0.066 0.000 2.282 236 L HA 0.575 4.918 4.340 0.004 0.000 0.288 236 L C -0.990 175.836 176.870 -0.072 0.000 1.033 236 L CA -0.085 54.715 54.840 -0.066 0.000 0.807 236 L CB 0.876 42.889 42.059 -0.077 0.000 1.209 236 L HN 0.302 nan 8.230 nan 0.000 0.423 237 I N 4.629 125.152 120.570 -0.078 0.000 2.406 237 I HA 0.374 4.547 4.170 0.004 0.000 0.290 237 I C -0.552 175.494 176.117 -0.118 0.000 0.999 237 I CA -0.488 60.750 61.300 -0.104 0.000 1.124 237 I CB 1.404 39.334 38.000 -0.118 0.000 1.289 237 I HN 0.636 nan 8.210 nan 0.000 0.441 238 N N 6.964 125.570 118.700 -0.155 0.000 2.524 238 N HA 0.431 5.173 4.740 0.004 0.000 0.261 238 N C 0.151 175.540 175.510 -0.201 0.000 0.998 238 N CA -0.465 52.476 53.050 -0.182 0.000 0.915 238 N CB 0.901 39.246 38.487 -0.237 0.000 1.187 238 N HN 0.616 nan 8.380 nan 0.000 0.507 239 I N 0.306 120.782 120.570 -0.155 0.000 4.081 239 I HA 0.533 4.705 4.170 0.004 0.000 0.333 239 I C 0.843 176.872 176.117 -0.146 0.000 1.413 239 I CA -0.406 60.805 61.300 -0.149 0.000 1.110 239 I CB 0.630 38.576 38.000 -0.090 0.000 1.082 239 I HN 0.273 nan 8.210 nan 0.000 0.402 240 A N 1.863 124.595 122.820 -0.146 0.000 2.109 240 A HA 0.488 4.811 4.320 0.004 0.000 0.220 240 A C 0.928 178.424 177.584 -0.148 0.000 1.613 240 A CA 0.539 52.504 52.037 -0.120 0.000 0.620 240 A CB 0.216 19.160 19.000 -0.093 0.000 1.212 240 A HN 0.345 nan 8.150 nan 0.000 0.508 241 R N -2.352 118.056 120.500 -0.154 0.000 2.604 241 R HA 0.341 4.684 4.340 0.004 0.000 0.270 241 R C 0.933 177.129 176.300 -0.172 0.000 1.052 241 R CA 0.193 56.206 56.100 -0.145 0.000 0.902 241 R CB 1.285 31.541 30.300 -0.072 0.000 1.233 241 R HN 0.481 nan 8.270 nan 0.000 0.455 242 G N 1.792 110.481 108.800 -0.184 0.000 2.491 242 G HA2 -0.280 3.683 3.960 0.004 0.000 0.218 242 G HA3 -0.280 3.683 3.960 0.004 0.000 0.218 242 G C 0.829 175.640 174.900 -0.148 0.000 1.180 242 G CA 0.665 45.637 45.100 -0.213 0.000 0.774 242 G HN 0.461 nan 8.290 nan 0.000 0.562 243 K N 0.096 120.454 120.400 -0.070 0.000 2.585 243 K HA 0.080 4.403 4.320 0.004 0.000 0.194 243 K C 1.844 178.351 176.600 -0.156 0.000 1.037 243 K CA -0.005 56.239 56.287 -0.072 0.000 0.964 243 K CB 0.105 32.659 32.500 0.091 0.000 0.787 243 K HN 0.249 nan 8.250 nan 0.000 0.488 244 V N 0.698 120.541 119.914 -0.119 0.000 3.541 244 V HA -0.018 4.104 4.120 0.004 0.000 0.267 244 V C 0.456 176.470 176.094 -0.133 0.000 1.213 244 V CA 0.588 62.825 62.300 -0.104 0.000 1.149 244 V CB 0.316 32.090 31.823 -0.081 0.000 0.822 244 V HN -0.065 nan 8.190 nan 0.000 0.462 245 V N -0.269 119.540 119.914 -0.175 0.000 2.789 245 V HA 0.386 4.509 4.120 0.004 0.000 0.311 245 V C -0.679 175.187 176.094 -0.379 0.000 1.073 245 V CA -0.958 61.203 62.300 -0.231 0.000 0.921 245 V CB 2.336 34.035 31.823 -0.208 0.000 1.009 245 V HN 0.164 nan 8.190 nan 0.000 0.426 246 D N 2.448 122.519 120.400 -0.550 0.000 2.393 246 D HA 0.132 4.775 4.640 0.004 0.000 0.232 246 D C 1.143 177.238 176.300 -0.340 0.000 1.192 246 D CA 0.081 53.602 54.000 -0.798 0.000 0.882 246 D CB 1.678 42.047 40.800 -0.717 0.000 1.038 246 D HN 0.629 nan 8.370 nan 0.000 0.499 247 T N 3.481 117.904 114.554 -0.219 0.000 2.635 247 T HA -0.183 4.170 4.350 0.004 0.000 0.267 247 T C 1.707 176.362 174.700 -0.076 0.000 1.040 247 T CA 0.891 62.932 62.100 -0.098 0.000 1.156 247 T CB -0.066 68.802 68.868 0.000 0.000 0.863 247 T HN 0.497 nan 8.240 nan 0.000 0.430 248 N N 1.320 119.982 118.700 -0.062 0.000 2.060 248 N HA -0.172 4.570 4.740 0.004 0.000 0.195 248 N C 2.173 177.628 175.510 -0.093 0.000 1.028 248 N CA 1.672 54.688 53.050 -0.057 0.000 0.861 248 N CB -0.453 38.017 38.487 -0.028 0.000 1.029 248 N HN 0.454 nan 8.380 nan 0.000 0.428 249 A N 1.330 124.088 122.820 -0.104 0.000 1.877 249 A HA -0.105 4.218 4.320 0.004 0.000 0.216 249 A C 2.265 179.769 177.584 -0.134 0.000 1.186 249 A CA 0.978 52.964 52.037 -0.085 0.000 0.620 249 A CB -0.776 18.197 19.000 -0.044 0.000 0.822 249 A HN 0.256 nan 8.150 nan 0.000 0.443 250 L N 0.204 121.352 121.223 -0.125 0.000 2.079 250 L HA -0.140 4.203 4.340 0.004 0.000 0.210 250 L C 2.297 179.073 176.870 -0.157 0.000 1.081 250 L CA 2.034 56.800 54.840 -0.122 0.000 0.752 250 L CB -0.562 41.433 42.059 -0.106 0.000 0.896 250 L HN 0.161 nan 8.230 nan 0.000 0.433 251 V N -0.403 119.424 119.914 -0.145 0.000 2.358 251 V HA -0.259 3.864 4.120 0.004 0.000 0.246 251 V C 2.631 178.571 176.094 -0.256 0.000 1.047 251 V CA 1.934 64.144 62.300 -0.150 0.000 1.035 251 V CB -0.734 31.027 31.823 -0.103 0.000 0.658 251 V HN 0.464 nan 8.190 nan 0.000 0.452 252 K N 1.156 121.356 120.400 -0.334 0.000 2.032 252 K HA -0.133 4.190 4.320 0.004 0.000 0.209 252 K C 2.103 178.142 176.600 -0.934 0.000 1.048 252 K CA 1.806 57.777 56.287 -0.527 0.000 0.927 252 K CB -0.718 31.477 32.500 -0.509 0.000 0.712 252 K HN 0.378 nan 8.250 nan 0.000 0.441 253 A N 0.570 122.789 122.820 -1.002 0.000 1.902 253 A HA -0.119 4.204 4.320 0.004 0.000 0.217 253 A C 2.226 179.493 177.584 -0.528 0.000 1.181 253 A CA 1.617 53.042 52.037 -1.020 0.000 0.623 253 A CB -0.711 18.151 19.000 -0.230 0.000 0.818 253 A HN 0.342 nan 8.150 nan 0.000 0.443 254 L N -0.950 120.078 121.223 -0.325 0.000 2.083 254 L HA -0.205 4.138 4.340 0.004 0.000 0.209 254 L C 2.597 179.356 176.870 -0.185 0.000 1.083 254 L CA 1.738 56.467 54.840 -0.185 0.000 0.752 254 L CB -0.295 41.693 42.059 -0.118 0.000 0.899 254 L HN 0.383 nan 8.230 nan 0.000 0.433 255 K N -0.543 119.710 120.400 -0.244 0.000 2.021 255 K HA -0.139 4.183 4.320 0.004 0.000 0.205 255 K C 2.054 178.534 176.600 -0.200 0.000 1.047 255 K CA 0.903 57.077 56.287 -0.189 0.000 0.943 255 K CB -0.080 32.312 32.500 -0.180 0.000 0.725 255 K HN -0.018 nan 8.250 nan 0.000 0.439 256 E N -0.238 119.756 120.200 -0.344 0.000 2.118 256 E HA -0.129 4.224 4.350 0.004 0.000 0.195 256 E C 0.940 177.494 176.600 -0.076 0.000 0.992 256 E CA 1.589 57.837 56.400 -0.253 0.000 0.804 256 E CB -0.041 29.343 29.700 -0.526 0.000 0.741 256 E HN 0.537 nan 8.360 nan 0.000 0.458 257 G N -1.940 106.789 108.800 -0.118 0.000 2.148 257 G HA2 -0.161 3.802 3.960 0.004 0.000 0.157 257 G HA3 -0.161 3.802 3.960 0.004 0.000 0.157 257 G C 0.469 175.485 174.900 0.194 0.000 1.012 257 G CA 0.097 45.223 45.100 0.043 0.000 0.677 257 G HN 0.103 nan 8.290 nan 0.000 0.506 258 W N 0.566 121.839 121.300 -0.044 0.000 2.374 258 W HA 0.302 4.965 4.660 0.005 0.000 0.288 258 W C 1.754 178.227 176.519 -0.076 0.000 1.218 258 W CA 1.131 58.441 57.345 -0.058 0.000 1.245 258 W CB -0.514 28.910 29.460 -0.060 0.000 1.126 258 W HN 0.642 nan 8.180 nan 0.000 0.545 259 I N -4.897 115.747 120.570 0.123 0.000 3.074 259 I HA 0.735 4.907 4.170 0.004 0.000 0.310 259 I C 0.999 177.102 176.117 -0.024 0.000 1.153 259 I CA -0.678 60.625 61.300 0.005 0.000 0.993 259 I CB 1.418 39.406 38.000 -0.021 0.000 1.237 259 I HN -0.273 nan 8.210 nan 0.000 0.443 260 A N 2.807 125.577 122.820 -0.084 0.000 1.898 260 A HA 0.560 4.883 4.320 0.004 0.000 0.216 260 A C 1.153 178.751 177.584 0.023 0.000 1.181 260 A CA 1.511 53.538 52.037 -0.017 0.000 0.620 260 A CB -0.826 18.064 19.000 -0.184 0.000 0.819 260 A HN 1.362 nan 8.150 nan 0.000 0.442 261 G N -3.419 105.365 108.800 -0.028 0.000 2.341 261 G HA2 0.649 4.612 3.960 0.004 0.000 0.299 261 G HA3 0.649 4.612 3.960 0.004 0.000 0.299 261 G C -1.377 173.501 174.900 -0.036 0.000 1.274 261 G CA 0.103 45.195 45.100 -0.014 0.000 0.853 261 G HN 1.514 nan 8.290 nan 0.000 0.493 262 A N -1.563 121.239 122.820 -0.030 0.000 2.582 262 A HA 0.807 5.129 4.320 0.004 0.000 0.297 262 A C -0.337 177.221 177.584 -0.044 0.000 1.059 262 A CA 0.311 52.320 52.037 -0.046 0.000 0.705 262 A CB 1.316 20.280 19.000 -0.059 0.000 1.279 262 A HN 2.208 nan 8.150 nan 0.000 0.404 263 G N 0.971 109.731 108.800 -0.066 0.000 2.370 263 G HA2 0.600 4.563 3.960 0.004 0.000 0.317 263 G HA3 0.600 4.563 3.960 0.004 0.000 0.317 263 G C -0.764 174.070 174.900 -0.109 0.000 1.162 263 G CA -0.422 44.637 45.100 -0.067 0.000 0.922 263 G HN 0.731 nan 8.290 nan 0.000 0.454 264 L N 2.137 123.294 121.223 -0.110 0.000 2.356 264 L HA 0.388 4.730 4.340 0.004 0.000 0.277 264 L C 0.242 176.967 176.870 -0.240 0.000 0.996 264 L CA -0.734 53.937 54.840 -0.283 0.000 0.822 264 L CB 2.374 44.139 42.059 -0.490 0.000 1.256 264 L HN 0.599 nan 8.230 nan 0.000 0.413 265 D N 1.456 121.683 120.400 -0.287 0.000 2.388 265 D HA 0.074 4.717 4.640 0.004 0.000 0.208 265 D C 0.098 176.256 176.300 -0.237 0.000 1.035 265 D CA 0.342 54.257 54.000 -0.141 0.000 0.875 265 D CB 0.883 41.604 40.800 -0.131 0.000 0.984 265 D HN 0.259 nan 8.370 nan 0.000 0.508 266 V N -1.967 117.602 119.914 -0.574 0.000 2.864 266 V HA 0.733 4.855 4.120 0.004 0.000 0.314 266 V C -0.715 174.834 176.094 -0.910 0.000 1.073 266 V CA -0.971 61.001 62.300 -0.546 0.000 0.956 266 V CB 1.530 33.050 31.823 -0.505 0.000 1.023 266 V HN -0.088 nan 8.190 nan 0.000 0.435 267 F N -0.332 119.495 119.950 -0.205 0.000 2.650 267 F HA 0.547 5.077 4.527 0.005 0.000 0.320 267 F C 1.243 176.881 175.800 -0.270 0.000 1.091 267 F CA -0.829 56.957 58.000 -0.357 0.000 0.962 267 F CB 2.035 40.694 39.000 -0.568 0.000 1.363 267 F HN 0.546 nan 8.300 nan 0.000 0.482 268 E N -0.067 120.032 120.200 -0.168 0.000 2.347 268 E HA -0.093 4.259 4.350 0.004 0.000 0.196 268 E C -0.127 176.519 176.600 0.078 0.000 1.008 268 E CA 0.827 57.214 56.400 -0.022 0.000 0.852 268 E CB 0.396 30.105 29.700 0.015 0.000 0.783 268 E HN 0.441 nan 8.360 nan 0.000 0.505 269 E N 0.763 121.031 120.200 0.112 0.000 2.287 269 E HA 0.153 4.506 4.350 0.004 0.000 0.274 269 E C -1.548 175.223 176.600 0.285 0.000 0.896 269 E CA -0.227 56.309 56.400 0.228 0.000 0.788 269 E CB 1.317 31.199 29.700 0.303 0.000 1.244 269 E HN -0.058 nan 8.360 nan 0.000 0.408 270 E N 4.089 124.423 120.200 0.223 0.000 2.248 270 E HA 0.393 4.746 4.350 0.004 0.000 0.267 270 E C -2.187 174.511 176.600 0.163 0.000 0.877 270 E CA -1.962 54.571 56.400 0.221 0.000 0.759 270 E CB 1.689 31.536 29.700 0.245 0.000 1.182 270 E HN 0.432 nan 8.360 nan 0.000 0.418 271 P HA 0.017 nan 4.420 nan 0.000 0.271 271 P C -1.310 176.115 177.300 0.208 0.000 1.218 271 P CA -0.097 63.096 63.100 0.154 0.000 0.780 271 P CB 0.558 32.323 31.700 0.109 0.000 0.901 272 Y N 1.856 122.158 120.300 0.002 0.000 2.419 272 Y HA 0.461 5.013 4.550 0.004 0.000 0.328 272 Y C -1.112 174.856 175.900 0.113 0.000 1.162 272 Y CA -0.940 57.149 58.100 -0.019 0.000 1.174 272 Y CB 1.410 39.728 38.460 -0.237 0.000 1.228 272 Y HN 0.404 nan 8.280 nan 0.000 0.473 273 Y N 5.862 125.722 120.300 -0.733 0.000 2.330 273 Y HA 0.353 4.906 4.550 0.005 0.000 0.324 273 Y C -1.640 173.478 175.900 -1.304 0.000 1.093 273 Y CA -1.135 56.485 58.100 -0.801 0.000 1.103 273 Y CB 0.932 39.180 38.460 -0.353 0.000 1.183 273 Y HN 0.696 nan 8.280 nan 0.000 0.433 274 N N 5.588 122.766 118.700 -2.536 0.000 2.617 274 N HA 0.107 4.850 4.740 0.004 0.000 0.263 274 N C 0.539 175.082 175.510 -1.613 0.000 1.074 274 N CA -0.058 51.998 53.050 -1.657 0.000 0.841 274 N CB 1.191 39.072 38.487 -1.010 0.000 1.221 274 N HN 1.063 nan 8.380 nan 0.000 0.529 275 E N 1.675 121.106 120.200 -1.281 0.000 2.147 275 E HA -0.227 4.126 4.350 0.004 0.000 0.199 275 E C 0.624 177.011 176.600 -0.355 0.000 1.005 275 E CA 1.427 57.421 56.400 -0.678 0.000 0.810 275 E CB 0.455 30.000 29.700 -0.260 0.000 0.736 275 E HN 0.510 nan 8.360 nan 0.000 0.460 276 E N 0.433 120.438 120.200 -0.324 0.000 2.006 276 E HA -0.180 4.173 4.350 0.004 0.000 0.192 276 E C 2.190 178.725 176.600 -0.109 0.000 0.993 276 E CA 0.674 56.972 56.400 -0.171 0.000 0.808 276 E CB -0.638 28.974 29.700 -0.146 0.000 0.764 276 E HN 0.243 nan 8.360 nan 0.000 0.449 277 L N 0.835 121.990 121.223 -0.113 0.000 2.013 277 L HA -0.187 4.155 4.340 0.004 0.000 0.212 277 L C 2.223 179.227 176.870 0.223 0.000 1.073 277 L CA 1.592 56.467 54.840 0.058 0.000 0.753 277 L CB -0.648 41.502 42.059 0.151 0.000 0.890 277 L HN 0.030 nan 8.230 nan 0.000 0.432 278 F N 0.079 119.970 119.950 -0.098 0.000 2.373 278 F HA -0.159 4.371 4.527 0.004 0.000 0.300 278 F C 2.301 178.081 175.800 -0.034 0.000 1.080 278 F CA 0.824 58.784 58.000 -0.068 0.000 1.417 278 F CB -1.105 37.822 39.000 -0.122 0.000 1.070 278 F HN 0.238 nan 8.300 nan 0.000 0.546 279 K N -0.077 120.405 120.400 0.136 0.000 2.243 279 K HA 0.044 4.366 4.320 0.004 0.000 0.201 279 K C 0.690 177.318 176.600 0.047 0.000 1.051 279 K CA 0.198 56.527 56.287 0.070 0.000 0.970 279 K CB -0.021 32.494 32.500 0.026 0.000 0.755 279 K HN 0.165 nan 8.250 nan 0.000 0.465 280 L N 1.862 123.114 121.223 0.049 0.000 2.426 280 L HA -0.004 4.338 4.340 0.004 0.000 0.271 280 L C 0.791 177.684 176.870 0.038 0.000 1.169 280 L CA -0.176 54.682 54.840 0.030 0.000 0.836 280 L CB 0.458 42.531 42.059 0.023 0.000 1.112 280 L HN 0.068 nan 8.230 nan 0.000 0.465 281 D N 0.706 121.124 120.400 0.030 0.000 2.333 281 D HA -0.065 4.577 4.640 0.004 0.000 0.208 281 D C 0.980 177.324 176.300 0.074 0.000 0.984 281 D CA 0.594 54.623 54.000 0.048 0.000 0.873 281 D CB 0.122 40.941 40.800 0.033 0.000 0.935 281 D HN 0.596 nan 8.370 nan 0.000 0.521 282 N N 0.732 119.467 118.700 0.058 0.000 2.346 282 N HA 0.008 4.751 4.740 0.004 0.000 0.225 282 N C -0.376 175.151 175.510 0.027 0.000 1.144 282 N CA -0.039 53.044 53.050 0.056 0.000 0.837 282 N CB 0.529 39.050 38.487 0.057 0.000 1.069 282 N HN -0.136 nan 8.380 nan 0.000 0.487 283 V N 0.345 120.280 119.914 0.034 0.000 2.656 283 V HA 0.419 4.541 4.120 0.004 0.000 0.307 283 V C -0.597 175.516 176.094 0.031 0.000 1.051 283 V CA -0.902 61.419 62.300 0.035 0.000 0.893 283 V CB 2.391 34.255 31.823 0.069 0.000 0.999 283 V HN -0.076 nan 8.190 nan 0.000 0.426 284 V N 6.161 126.087 119.914 0.020 0.000 2.444 284 V HA 0.534 4.657 4.120 0.004 0.000 0.294 284 V C -0.442 175.676 176.094 0.040 0.000 1.022 284 V CA -0.434 61.873 62.300 0.012 0.000 0.850 284 V CB 1.622 33.437 31.823 -0.013 0.000 0.992 284 V HN 0.647 nan 8.190 nan 0.000 0.426 285 L N 4.797 126.049 121.223 0.049 0.000 2.334 285 L HA 0.875 5.218 4.340 0.004 0.000 0.276 285 L C 0.116 177.040 176.870 0.090 0.000 1.014 285 L CA -0.412 54.505 54.840 0.129 0.000 0.815 285 L CB 2.207 44.311 42.059 0.075 0.000 1.268 285 L HN 0.742 nan 8.230 nan 0.000 0.428 286 T N -1.587 113.065 114.554 0.164 0.000 2.912 286 T HA 0.431 4.784 4.350 0.004 0.000 0.299 286 T C -2.644 172.179 174.700 0.205 0.000 1.052 286 T CA -1.976 60.194 62.100 0.118 0.000 0.996 286 T CB 2.083 70.993 68.868 0.070 0.000 1.070 286 T HN 0.406 nan 8.240 nan 0.000 0.465 287 P HA 0.094 nan 4.420 nan 0.000 0.238 287 P C 0.086 177.539 177.300 0.255 0.000 1.714 287 P CA 0.294 63.500 63.100 0.177 0.000 0.908 287 P CB -1.362 30.394 31.700 0.094 0.000 1.893 288 H N 1.258 120.420 119.070 0.153 0.000 2.702 288 H HA -0.142 4.417 4.556 0.005 0.000 0.328 288 H C 0.329 175.687 175.328 0.051 0.000 1.111 288 H CA -0.099 56.008 56.048 0.098 0.000 1.109 288 H CB -0.946 28.882 29.762 0.111 0.000 1.606 288 H HN 0.454 nan 8.280 nan 0.000 0.399 289 I N -1.077 119.611 120.570 0.196 0.000 3.707 289 I HA 0.388 4.561 4.170 0.004 0.000 0.330 289 I C 1.690 177.848 176.117 0.070 0.000 1.572 289 I CA 0.074 61.437 61.300 0.104 0.000 1.104 289 I CB 0.392 38.423 38.000 0.052 0.000 1.240 289 I HN 0.357 nan 8.210 nan 0.000 0.475 290 G N 2.369 111.229 108.800 0.100 0.000 2.529 290 G HA2 -0.327 3.636 3.960 0.004 0.000 0.219 290 G HA3 -0.327 3.636 3.960 0.004 0.000 0.219 290 G C 1.500 176.413 174.900 0.022 0.000 1.177 290 G CA 1.479 46.606 45.100 0.045 0.000 0.773 290 G HN 0.617 nan 8.290 nan 0.000 0.573 291 S N 0.036 115.750 115.700 0.023 0.000 2.575 291 S HA 0.529 5.002 4.470 0.004 0.000 0.215 291 S C 1.514 176.095 174.600 -0.032 0.000 0.966 291 S CA 0.598 58.790 58.200 -0.015 0.000 0.911 291 S CB 0.437 63.613 63.200 -0.039 0.000 0.780 291 S HN 0.622 nan 8.310 nan 0.000 0.514 292 A N 2.476 125.277 122.820 -0.031 0.000 3.004 292 A HA 0.454 4.776 4.320 0.004 0.000 0.254 292 A C 0.812 178.308 177.584 -0.148 0.000 1.857 292 A CA -0.023 51.970 52.037 -0.072 0.000 1.460 292 A CB -1.213 17.751 19.000 -0.059 0.000 0.963 292 A HN 0.644 nan 8.150 nan 0.000 0.624 293 S N -1.209 114.417 115.700 -0.123 0.000 2.537 293 S HA 0.650 5.123 4.470 0.004 0.000 0.301 293 S C 0.550 175.069 174.600 -0.135 0.000 1.092 293 S CA -0.622 57.483 58.200 -0.159 0.000 1.048 293 S CB 0.574 63.750 63.200 -0.040 0.000 1.053 293 S HN 0.198 nan 8.310 nan 0.000 0.501 294 F N 2.343 122.311 119.950 0.029 0.000 2.025 294 F HA 0.025 4.554 4.527 0.004 0.000 0.297 294 F C 2.803 178.622 175.800 0.031 0.000 1.132 294 F CA 2.167 60.185 58.000 0.030 0.000 1.191 294 F CB -1.291 37.723 39.000 0.024 0.000 0.963 294 F HN 0.825 nan 8.300 nan 0.000 0.481 295 G N -0.691 108.247 108.800 0.230 0.000 2.476 295 G HA2 -0.251 3.712 3.960 0.004 0.000 0.218 295 G HA3 -0.251 3.712 3.960 0.004 0.000 0.218 295 G C 1.856 176.808 174.900 0.085 0.000 1.164 295 G CA 1.287 46.467 45.100 0.132 0.000 0.768 295 G HN 0.542 nan 8.290 nan 0.000 0.560 296 A N 0.427 123.280 122.820 0.055 0.000 1.873 296 A HA 0.021 4.343 4.320 0.004 0.000 0.215 296 A C 2.501 180.097 177.584 0.021 0.000 1.186 296 A CA 1.545 53.594 52.037 0.021 0.000 0.616 296 A CB -0.310 18.686 19.000 -0.007 0.000 0.823 296 A HN 0.230 nan 8.150 nan 0.000 0.442 297 R N -0.393 120.133 120.500 0.044 0.000 2.115 297 R HA -0.110 4.232 4.340 0.004 0.000 0.230 297 R C 2.000 178.405 176.300 0.175 0.000 1.111 297 R CA 1.524 57.688 56.100 0.106 0.000 0.976 297 R CB -0.554 29.823 30.300 0.130 0.000 0.870 297 R HN 0.716 nan 8.270 nan 0.000 0.445 298 E N 0.138 120.419 120.200 0.135 0.000 2.047 298 E HA -0.088 4.265 4.350 0.004 0.000 0.191 298 E C 1.967 178.630 176.600 0.105 0.000 0.987 298 E CA 1.636 58.111 56.400 0.125 0.000 0.799 298 E CB -0.597 29.173 29.700 0.116 0.000 0.752 298 E HN 0.325 nan 8.360 nan 0.000 0.449 299 G N -0.028 108.819 108.800 0.079 0.000 2.448 299 G HA2 -0.237 3.725 3.960 0.004 0.000 0.219 299 G HA3 -0.237 3.725 3.960 0.004 0.000 0.219 299 G C 1.541 176.475 174.900 0.057 0.000 1.127 299 G CA 1.000 46.135 45.100 0.058 0.000 0.766 299 G HN 0.250 nan 8.290 nan 0.000 0.552 300 M N 0.627 120.258 119.600 0.052 0.000 2.200 300 M HA 0.149 4.632 4.480 0.004 0.000 0.265 300 M C 2.988 179.411 176.300 0.205 0.000 1.066 300 M CA 1.162 56.474 55.300 0.020 0.000 1.127 300 M CB -0.047 32.396 32.600 -0.262 0.000 1.379 300 M HN 0.266 nan 8.290 nan 0.000 0.420 301 A N 0.508 123.516 122.820 0.314 0.000 1.898 301 A HA -0.165 4.158 4.320 0.004 0.000 0.216 301 A C 1.945 179.600 177.584 0.118 0.000 1.181 301 A CA 1.677 53.863 52.037 0.248 0.000 0.620 301 A CB -0.630 18.458 19.000 0.145 0.000 0.819 301 A HN 0.509 nan 8.150 nan 0.000 0.442 302 E N -0.747 119.509 120.200 0.094 0.000 2.077 302 E HA -0.172 4.181 4.350 0.004 0.000 0.193 302 E C 1.928 178.565 176.600 0.061 0.000 0.989 302 E CA 1.157 57.595 56.400 0.063 0.000 0.800 302 E CB -0.242 29.491 29.700 0.056 0.000 0.746 302 E HN 0.492 nan 8.360 nan 0.000 0.452 303 L N 0.684 121.947 121.223 0.067 0.000 2.056 303 L HA -0.131 4.212 4.340 0.004 0.000 0.207 303 L C 2.160 179.068 176.870 0.063 0.000 1.078 303 L CA 1.291 56.166 54.840 0.059 0.000 0.749 303 L CB -0.182 41.905 42.059 0.047 0.000 0.901 303 L HN -0.062 nan 8.230 nan 0.000 0.433 304 V N -0.050 119.912 119.914 0.079 0.000 2.594 304 V HA -0.241 3.882 4.120 0.004 0.000 0.253 304 V C 2.676 178.784 176.094 0.023 0.000 1.069 304 V CA 1.347 63.688 62.300 0.068 0.000 1.082 304 V CB -1.221 30.670 31.823 0.113 0.000 0.680 304 V HN 0.603 nan 8.190 nan 0.000 0.469 305 A N 0.081 122.913 122.820 0.020 0.000 1.840 305 A HA -0.184 4.138 4.320 0.004 0.000 0.214 305 A C 2.263 179.872 177.584 0.041 0.000 1.198 305 A CA 1.704 53.738 52.037 -0.005 0.000 0.608 305 A CB -0.478 18.529 19.000 0.010 0.000 0.839 305 A HN 0.471 nan 8.150 nan 0.000 0.443 306 K N -0.072 120.363 120.400 0.060 0.000 2.107 306 K HA -0.225 4.097 4.320 0.004 0.000 0.211 306 K C 1.910 178.572 176.600 0.104 0.000 1.049 306 K CA 1.647 57.982 56.287 0.080 0.000 0.927 306 K CB -0.380 32.161 32.500 0.068 0.000 0.714 306 K HN 0.454 nan 8.250 nan 0.000 0.452 307 N N 0.950 119.707 118.700 0.094 0.000 2.058 307 N HA -0.140 4.602 4.740 0.004 0.000 0.191 307 N C 1.995 177.611 175.510 0.177 0.000 1.037 307 N CA 1.233 54.353 53.050 0.117 0.000 0.848 307 N CB -0.244 38.292 38.487 0.082 0.000 1.021 307 N HN 0.138 nan 8.380 nan 0.000 0.422 308 L N 1.105 122.413 121.223 0.142 0.000 1.994 308 L HA -0.136 4.207 4.340 0.004 0.000 0.208 308 L C 2.425 179.563 176.870 0.446 0.000 1.071 308 L CA 0.988 55.974 54.840 0.243 0.000 0.745 308 L CB -0.551 41.453 42.059 -0.092 0.000 0.892 308 L HN 0.117 nan 8.230 nan 0.000 0.431 309 I N 0.106 120.872 120.570 0.327 0.000 2.194 309 I HA -0.352 3.821 4.170 0.004 0.000 0.246 309 I C 2.840 179.126 176.117 0.282 0.000 1.093 309 I CA 1.360 62.876 61.300 0.359 0.000 1.355 309 I CB -0.503 37.633 38.000 0.227 0.000 1.046 309 I HN 0.258 nan 8.210 nan 0.000 0.413 310 A N 0.572 123.531 122.820 0.231 0.000 1.877 310 A HA -0.274 4.048 4.320 0.004 0.000 0.216 310 A C 2.244 179.948 177.584 0.200 0.000 1.186 310 A CA 1.592 53.736 52.037 0.179 0.000 0.620 310 A CB -1.085 18.008 19.000 0.155 0.000 0.822 310 A HN 0.433 nan 8.150 nan 0.000 0.443 311 F N 0.796 120.820 119.950 0.124 0.000 2.161 311 F HA -0.190 4.339 4.527 0.004 0.000 0.300 311 F C 2.229 178.107 175.800 0.131 0.000 1.089 311 F CA 2.257 60.280 58.000 0.039 0.000 1.282 311 F CB -0.081 38.913 39.000 -0.010 0.000 1.010 311 F HN 0.257 nan 8.300 nan 0.000 0.485 312 K N 0.337 121.024 120.400 0.478 0.000 2.148 312 K HA -0.129 4.194 4.320 0.004 0.000 0.204 312 K C 1.725 178.383 176.600 0.097 0.000 1.050 312 K CA 1.108 57.650 56.287 0.425 0.000 0.942 312 K CB -0.128 32.533 32.500 0.269 0.000 0.724 312 K HN 0.236 nan 8.250 nan 0.000 0.446 313 R N -0.544 119.990 120.500 0.057 0.000 2.335 313 R HA 0.059 4.402 4.340 0.004 0.000 0.223 313 R C 0.802 177.065 176.300 -0.061 0.000 0.940 313 R CA 0.483 56.584 56.100 0.001 0.000 1.086 313 R CB 0.261 30.578 30.300 0.028 0.000 1.073 313 R HN 0.509 nan 8.270 nan 0.000 0.504 314 G N 1.113 109.818 108.800 -0.158 0.000 2.184 314 G HA2 -0.324 3.639 3.960 0.004 0.000 0.264 314 G HA3 -0.324 3.639 3.960 0.004 0.000 0.264 314 G C -0.091 174.705 174.900 -0.172 0.000 0.975 314 G CA 0.171 45.136 45.100 -0.225 0.000 0.642 314 G HN 0.439 nan 8.290 nan 0.000 0.536 315 E N -0.215 119.927 120.200 -0.096 0.000 2.349 315 E HA 0.538 4.891 4.350 0.004 0.000 0.262 315 E C 0.690 177.300 176.600 0.017 0.000 1.088 315 E CA -0.689 55.700 56.400 -0.019 0.000 0.899 315 E CB 1.088 30.806 29.700 0.030 0.000 1.044 315 E HN 0.402 nan 8.360 nan 0.000 0.420 316 I N 2.647 123.267 120.570 0.083 0.000 2.496 316 I HA 0.127 4.300 4.170 0.004 0.000 0.285 316 I C -2.072 174.161 176.117 0.194 0.000 1.080 316 I CA -2.089 59.324 61.300 0.188 0.000 1.404 316 I CB 0.212 38.316 38.000 0.174 0.000 1.403 316 I HN 0.149 nan 8.210 nan 0.000 0.539 317 P HA 0.034 nan 4.420 nan 0.000 0.264 317 P C -2.030 175.352 177.300 0.137 0.000 1.183 317 P CA -0.701 62.523 63.100 0.207 0.000 0.763 317 P CB 0.135 31.970 31.700 0.225 0.000 0.807 318 P HA -0.140 nan 4.420 nan 0.000 0.215 318 P C 0.615 177.951 177.300 0.061 0.000 1.157 318 P CA 1.787 64.933 63.100 0.075 0.000 0.874 318 P CB -0.188 31.552 31.700 0.067 0.000 0.790 319 T N -3.168 111.421 114.554 0.059 0.000 3.255 319 T HA 0.383 4.735 4.350 0.004 0.000 0.243 319 T C 0.009 174.727 174.700 0.029 0.000 1.057 319 T CA -0.754 61.370 62.100 0.041 0.000 1.121 319 T CB -0.976 67.915 68.868 0.039 0.000 1.104 319 T HN -0.197 nan 8.240 nan 0.000 0.571 320 L N 1.883 123.128 121.223 0.037 0.000 2.410 320 L HA 0.343 4.686 4.340 0.004 0.000 0.273 320 L C 1.127 177.960 176.870 -0.062 0.000 1.152 320 L CA 0.243 55.090 54.840 0.011 0.000 0.855 320 L CB 0.664 42.756 42.059 0.055 0.000 1.129 320 L HN 0.202 nan 8.230 nan 0.000 0.463 321 V N 2.961 122.790 119.914 -0.142 0.000 2.283 321 V HA -0.032 4.091 4.120 0.004 0.000 0.239 321 V C 0.586 176.540 176.094 -0.233 0.000 1.035 321 V CA 1.254 63.396 62.300 -0.262 0.000 1.018 321 V CB -0.723 30.769 31.823 -0.551 0.000 0.658 321 V HN 0.992 nan 8.190 nan 0.000 0.459 322 N N 1.185 119.740 118.700 -0.242 0.000 2.420 322 N HA 0.200 4.943 4.740 0.004 0.000 0.249 322 N C 0.218 175.588 175.510 -0.234 0.000 1.033 322 N CA -0.166 52.754 53.050 -0.217 0.000 0.944 322 N CB 0.904 39.258 38.487 -0.222 0.000 1.113 322 N HN 0.217 nan 8.380 nan 0.000 0.502 323 R N 0.855 121.251 120.500 -0.173 0.000 2.334 323 R HA 0.059 4.402 4.340 0.004 0.000 0.212 323 R C 1.150 177.357 176.300 -0.154 0.000 0.897 323 R CA 0.066 56.069 56.100 -0.163 0.000 1.056 323 R CB 0.267 30.514 30.300 -0.088 0.000 1.046 323 R HN 0.706 nan 8.270 nan 0.000 0.513 324 E N 0.861 120.977 120.200 -0.141 0.000 2.409 324 E HA -0.115 4.238 4.350 0.004 0.000 0.198 324 E C 1.501 178.018 176.600 -0.138 0.000 1.024 324 E CA 0.520 56.853 56.400 -0.112 0.000 0.861 324 E CB 0.294 29.939 29.700 -0.092 0.000 0.788 324 E HN 0.095 nan 8.360 nan 0.000 0.521 325 V N 0.748 120.528 119.914 -0.222 0.000 2.788 325 V HA -0.144 3.979 4.120 0.004 0.000 0.251 325 V C 1.926 177.883 176.094 -0.228 0.000 1.068 325 V CA 0.551 62.694 62.300 -0.262 0.000 1.090 325 V CB -0.237 31.326 31.823 -0.433 0.000 0.710 325 V HN 0.345 nan 8.190 nan 0.000 0.467 326 I N 0.777 121.207 120.570 -0.234 0.000 2.290 326 I HA -0.316 3.856 4.170 0.004 0.000 0.253 326 I C 2.359 178.480 176.117 0.007 0.000 1.112 326 I CA 2.294 63.557 61.300 -0.061 0.000 1.377 326 I CB -1.209 36.775 38.000 -0.027 0.000 1.060 326 I HN 0.441 nan 8.210 nan 0.000 0.428 327 K N 0.925 121.308 120.400 -0.028 0.000 2.067 327 K HA -0.093 4.229 4.320 0.004 0.000 0.203 327 K C 2.111 178.710 176.600 -0.002 0.000 1.048 327 K CA 0.699 56.980 56.287 -0.010 0.000 0.954 327 K CB 0.143 32.629 32.500 -0.023 0.000 0.737 327 K HN 0.042 nan 8.250 nan 0.000 0.444 328 I N 1.193 121.752 120.570 -0.019 0.000 2.300 328 I HA -0.199 3.973 4.170 0.004 0.000 0.252 328 I C 1.217 177.349 176.117 0.024 0.000 1.119 328 I CA 1.337 62.630 61.300 -0.010 0.000 1.384 328 I CB -0.889 37.089 38.000 -0.036 0.000 1.062 328 I HN 0.317 nan 8.210 nan 0.000 0.426 329 R N -0.269 120.271 120.500 0.067 0.000 2.753 329 R HA 0.271 4.614 4.340 0.004 0.000 0.272 329 R C -1.161 175.234 176.300 0.157 0.000 1.034 329 R CA -0.726 55.432 56.100 0.098 0.000 0.869 329 R CB 1.571 31.939 30.300 0.113 0.000 1.264 329 R HN -0.097 nan 8.270 nan 0.000 0.481 330 K N 2.675 123.125 120.400 0.082 0.000 2.144 330 K HA 0.333 4.656 4.320 0.004 0.000 0.270 330 K C -2.191 174.354 176.600 -0.092 0.000 1.005 330 K CA -1.640 54.668 56.287 0.035 0.000 0.932 330 K CB 0.882 33.369 32.500 -0.023 0.000 1.021 330 K HN 0.362 nan 8.250 nan 0.000 0.462 331 P HA 0.087 nan 4.420 nan 0.000 0.265 331 P C -0.312 176.367 177.300 -1.033 0.000 1.222 331 P CA 0.084 62.658 63.100 -0.877 0.000 0.767 331 P CB 0.752 32.060 31.700 -0.653 0.000 0.801 332 G N 2.089 110.018 108.800 -1.453 0.000 2.340 332 G HA2 0.357 4.320 3.960 0.004 0.000 0.300 332 G HA3 0.357 4.320 3.960 0.004 0.000 0.300 332 G C -1.648 172.931 174.900 -0.535 0.000 1.488 332 G CA -0.851 43.733 45.100 -0.860 0.000 0.878 332 G HN 0.221 nan 8.290 nan 0.000 0.618 333 F N 0.000 119.880 119.950 -0.116 0.000 2.286 333 F HA 0.000 4.530 4.527 0.005 0.000 0.279 333 F CA 0.000 58.017 58.000 0.029 0.000 1.383 333 F CB 0.000 39.029 39.000 0.048 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574