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 1kob_1_B DATA FIRST_RESID 23 DATA SEQUENCE INDYDKFYED IWKKYVPQPV EVKQGSVYDY YDILEELGSG AFGVVHRCVE DATA SEQUENCE KATGRVFVAK FINTPYPLDK YTVKNEISIM NQLHHPKLIN LHDAFEDKYE DATA SEQUENCE MVLILEFLSG GELFDRIAAE DYKMSEAEVI NYMRQACEGL KHMHEHSIVH DATA SEQUENCE LDIKPENIMC ETKKASSVKI IDFGLATKLN PDEIVKVTTA TAEFAAPEIV DATA SEQUENCE DREPVGFYTD MWAIGVLGYV LLSGLSPFAG EDDLETLQNV KRCDWEFDED DATA SEQUENCE AFSSVSPEAK DFIKNLLQKE PRKRLTVHDA LEHPWLKGDH SNLTSRIPSS DATA SEQUENCE RYNKIRQKIK EKYADWPAPQ PAIGRIANFS SLRKHRPQEY QIYDSYFDRK DATA SEQUENCE EA 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.006 176.117 -0.185 0.000 1.063 23 I CA 0.000 61.208 61.300 -0.154 0.000 1.566 23 I CB 0.000 37.796 38.000 -0.340 0.000 1.214 24 N N 1.766 120.378 118.700 -0.147 0.000 2.273 24 N HA 0.106 4.845 4.740 -0.001 0.000 0.192 24 N C -0.137 175.331 175.510 -0.070 0.000 1.132 24 N CA 0.082 53.090 53.050 -0.070 0.000 0.887 24 N CB 0.705 39.174 38.487 -0.031 0.000 1.048 24 N HN 0.599 nan 8.380 nan 0.000 0.490 25 D N -0.197 120.115 120.400 -0.146 0.000 2.454 25 D HA 0.240 4.879 4.640 -0.001 0.000 0.247 25 D C -0.396 175.841 176.300 -0.105 0.000 1.129 25 D CA -0.664 53.284 54.000 -0.086 0.000 0.877 25 D CB 0.480 41.218 40.800 -0.103 0.000 1.082 25 D HN -0.100 nan 8.370 nan 0.000 0.537 26 Y N 1.299 121.697 120.300 0.164 0.000 2.475 26 Y HA 0.013 4.563 4.550 -0.001 0.000 0.289 26 Y C 1.493 177.591 175.900 0.329 0.000 1.121 26 Y CA 0.440 58.759 58.100 0.364 0.000 1.257 26 Y CB 0.264 38.958 38.460 0.390 0.000 1.026 26 Y HN 0.403 nan 8.280 nan 0.000 0.555 27 D N 0.234 120.797 120.400 0.271 0.000 2.263 27 D HA -0.172 4.468 4.640 -0.001 0.000 0.208 27 D C 1.885 178.269 176.300 0.141 0.000 0.971 27 D CA 1.176 55.295 54.000 0.198 0.000 0.867 27 D CB -0.205 40.647 40.800 0.087 0.000 0.929 27 D HN 0.516 nan 8.370 nan 0.000 0.492 28 K N -0.197 120.174 120.400 -0.047 0.000 2.288 28 K HA -0.053 4.266 4.320 -0.001 0.000 0.201 28 K C 1.250 177.729 176.600 -0.203 0.000 1.048 28 K CA 0.660 56.829 56.287 -0.196 0.000 0.956 28 K CB -0.305 31.967 32.500 -0.379 0.000 0.746 28 K HN 0.043 nan 8.250 nan 0.000 0.461 29 F N 0.579 120.595 119.950 0.110 0.000 2.710 29 F HA 0.111 4.637 4.527 -0.001 0.000 0.298 29 F C 0.890 176.744 175.800 0.090 0.000 1.137 29 F CA -0.541 57.465 58.000 0.010 0.000 1.444 29 F CB -0.459 38.436 39.000 -0.175 0.000 1.111 29 F HN -0.025 nan 8.300 nan 0.000 0.580 30 Y N 2.028 122.506 120.300 0.297 0.000 2.359 30 Y HA 0.309 4.859 4.550 -0.001 0.000 0.330 30 Y C 0.073 176.046 175.900 0.122 0.000 1.143 30 Y CA -0.731 57.524 58.100 0.258 0.000 1.318 30 Y CB 0.325 38.928 38.460 0.238 0.000 1.234 30 Y HN 0.066 nan 8.280 nan 0.000 0.522 31 E N 4.817 124.534 120.200 -0.805 0.000 2.275 31 E HA 0.094 4.443 4.350 -0.001 0.000 0.270 31 E C -1.717 174.349 176.600 -0.891 0.000 0.882 31 E CA -0.875 55.154 56.400 -0.619 0.000 0.758 31 E CB 1.026 30.568 29.700 -0.264 0.000 1.195 31 E HN 0.687 nan 8.360 nan 0.000 0.419 32 D N 5.730 125.828 120.400 -0.503 0.000 2.398 32 D HA 0.030 4.669 4.640 -0.001 0.000 0.250 32 D C 1.585 177.858 176.300 -0.046 0.000 1.287 32 D CA -0.040 53.879 54.000 -0.134 0.000 0.992 32 D CB 0.273 41.140 40.800 0.111 0.000 1.071 32 D HN 0.618 nan 8.370 nan 0.000 0.514 33 I N 0.365 120.890 120.570 -0.075 0.000 2.399 33 I HA -0.198 3.972 4.170 -0.001 0.000 0.254 33 I C 1.242 177.271 176.117 -0.147 0.000 1.146 33 I CA 0.917 62.164 61.300 -0.089 0.000 1.412 33 I CB -0.419 37.446 38.000 -0.225 0.000 1.076 33 I HN 0.256 nan 8.210 nan 0.000 0.432 34 W N 1.698 123.011 121.300 0.023 0.000 2.961 34 W HA 0.043 4.703 4.660 -0.001 0.000 0.240 34 W C 2.128 178.633 176.519 -0.022 0.000 1.305 34 W CA 0.127 57.473 57.345 0.002 0.000 1.465 34 W CB -0.074 29.375 29.460 -0.018 0.000 1.135 34 W HN 0.079 nan 8.180 nan 0.000 0.688 35 K N -0.355 120.096 120.400 0.085 0.000 2.266 35 K HA 0.114 4.434 4.320 -0.001 0.000 0.209 35 K C 1.674 178.198 176.600 -0.126 0.000 1.065 35 K CA 0.442 56.731 56.287 0.003 0.000 0.946 35 K CB -0.599 31.896 32.500 -0.008 0.000 1.069 35 K HN 0.044 nan 8.250 nan 0.000 0.472 36 K N -0.213 120.017 120.400 -0.283 0.000 2.228 36 K HA 0.018 4.338 4.320 -0.001 0.000 0.202 36 K C -0.154 175.948 176.600 -0.830 0.000 1.051 36 K CA 0.902 56.806 56.287 -0.637 0.000 0.960 36 K CB 0.358 32.285 32.500 -0.955 0.000 0.743 36 K HN -0.019 nan 8.250 nan 0.000 0.458 37 Y N -1.628 118.619 120.300 -0.087 0.000 2.634 37 Y HA 0.437 4.987 4.550 -0.001 0.000 0.340 37 Y C -0.754 175.061 175.900 -0.142 0.000 1.058 37 Y CA -1.377 56.664 58.100 -0.099 0.000 1.081 37 Y CB 1.715 40.108 38.460 -0.112 0.000 1.295 37 Y HN -0.467 nan 8.280 nan 0.000 0.487 38 V N 2.023 121.960 119.914 0.039 0.000 2.409 38 V HA 0.394 4.513 4.120 -0.001 0.000 0.290 38 V C -2.487 173.530 176.094 -0.128 0.000 1.017 38 V CA -1.992 60.269 62.300 -0.065 0.000 0.841 38 V CB 1.291 33.121 31.823 0.012 0.000 1.003 38 V HN 0.561 nan 8.190 nan 0.000 0.426 39 P HA 0.186 nan 4.420 nan 0.000 0.261 39 P C -0.574 176.562 177.300 -0.273 0.000 1.183 39 P CA 0.239 63.099 63.100 -0.400 0.000 0.761 39 P CB 0.333 31.567 31.700 -0.775 0.000 0.785 40 Q N 3.412 123.122 119.800 -0.151 0.000 2.394 40 Q HA 0.386 4.726 4.340 -0.001 0.000 0.273 40 Q C -2.272 173.751 176.000 0.040 0.000 1.089 40 Q CA -2.194 53.603 55.803 -0.011 0.000 0.812 40 Q CB 1.111 29.846 28.738 -0.006 0.000 1.353 40 Q HN 0.360 nan 8.270 nan 0.000 0.438 41 P HA -0.074 nan 4.420 nan 0.000 0.263 41 P C -0.391 176.896 177.300 -0.022 0.000 1.162 41 P CA 0.275 63.432 63.100 0.095 0.000 0.758 41 P CB 0.325 32.056 31.700 0.051 0.000 0.773 42 V N 3.088 122.976 119.914 -0.045 0.000 2.607 42 V HA 0.260 4.380 4.120 -0.001 0.000 0.289 42 V C 0.683 176.685 176.094 -0.152 0.000 1.053 42 V CA -0.087 62.132 62.300 -0.134 0.000 0.996 42 V CB 1.024 32.764 31.823 -0.139 0.000 0.995 42 V HN 0.624 nan 8.190 nan 0.000 0.476 43 E N 2.319 122.390 120.200 -0.215 0.000 2.256 43 E HA 0.498 4.847 4.350 -0.001 0.000 0.268 43 E C -1.466 174.955 176.600 -0.299 0.000 0.877 43 E CA -0.680 55.593 56.400 -0.213 0.000 0.757 43 E CB 2.196 31.785 29.700 -0.184 0.000 1.183 43 E HN 0.479 nan 8.360 nan 0.000 0.418 44 V N 4.642 124.402 119.914 -0.257 0.000 2.470 44 V HA 0.139 4.259 4.120 -0.001 0.000 0.276 44 V C 0.070 175.984 176.094 -0.301 0.000 1.040 44 V CA 0.051 62.175 62.300 -0.293 0.000 1.008 44 V CB 0.451 32.157 31.823 -0.195 0.000 0.990 44 V HN 0.584 nan 8.190 nan 0.000 0.477 45 K N 3.588 123.719 120.400 -0.447 0.000 2.138 45 K HA 0.339 4.658 4.320 -0.001 0.000 0.263 45 K C 0.593 177.134 176.600 -0.097 0.000 0.965 45 K CA -0.579 55.509 56.287 -0.330 0.000 0.868 45 K CB 1.831 33.983 32.500 -0.581 0.000 1.083 45 K HN 0.609 nan 8.250 nan 0.000 0.443 46 Q N 1.246 121.039 119.800 -0.012 0.000 2.425 46 Q HA 0.026 4.366 4.340 -0.001 0.000 0.204 46 Q C 0.515 176.591 176.000 0.126 0.000 0.933 46 Q CA 0.082 55.914 55.803 0.048 0.000 0.939 46 Q CB 0.322 29.071 28.738 0.018 0.000 1.044 46 Q HN 0.853 nan 8.270 nan 0.000 0.513 47 G N 0.272 109.187 108.800 0.193 0.000 2.684 47 G HA2 0.084 4.044 3.960 -0.001 0.000 0.255 47 G HA3 0.084 4.044 3.960 -0.001 0.000 0.255 47 G C -0.684 174.387 174.900 0.286 0.000 1.219 47 G CA -0.439 44.816 45.100 0.259 0.000 0.901 47 G HN 0.171 nan 8.290 nan 0.000 0.548 48 S N -1.819 114.000 115.700 0.199 0.000 2.601 48 S HA 0.209 4.679 4.470 -0.001 0.000 0.271 48 S C 1.686 176.192 174.600 -0.156 0.000 1.305 48 S CA -0.672 57.586 58.200 0.097 0.000 1.022 48 S CB 1.304 64.582 63.200 0.130 0.000 0.940 48 S HN 0.378 nan 8.310 nan 0.000 0.525 49 V N 4.403 124.098 119.914 -0.365 0.000 2.261 49 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 49 V C 1.564 177.492 176.094 -0.275 0.000 1.047 49 V CA 1.775 63.582 62.300 -0.822 0.000 1.015 49 V CB -1.240 30.208 31.823 -0.626 0.000 0.642 49 V HN 0.959 nan 8.190 nan 0.000 0.446 50 Y N 0.593 120.837 120.300 -0.093 0.000 2.465 50 Y HA -0.154 4.395 4.550 -0.001 0.000 0.289 50 Y C 2.262 178.170 175.900 0.013 0.000 1.150 50 Y CA 1.234 59.336 58.100 0.003 0.000 1.293 50 Y CB -0.588 37.876 38.460 0.007 0.000 0.977 50 Y HN 0.315 nan 8.280 nan 0.000 0.556 51 D N -2.018 118.486 120.400 0.172 0.000 2.355 51 D HA -0.076 4.564 4.640 -0.001 0.000 0.218 51 D C 0.808 177.085 176.300 -0.038 0.000 1.004 51 D CA 1.014 55.058 54.000 0.073 0.000 0.880 51 D CB 0.041 40.892 40.800 0.086 0.000 0.911 51 D HN 0.417 nan 8.370 nan 0.000 0.528 52 Y N -1.706 118.576 120.300 -0.030 0.000 2.452 52 Y HA 0.167 4.717 4.550 -0.001 0.000 0.262 52 Y C -0.164 175.490 175.900 -0.410 0.000 1.089 52 Y CA -0.123 57.902 58.100 -0.125 0.000 1.262 52 Y CB 0.771 39.272 38.460 0.070 0.000 1.236 52 Y HN -0.209 nan 8.280 nan 0.000 0.512 53 Y N -0.230 120.092 120.300 0.038 0.000 2.524 53 Y HA 0.373 4.923 4.550 -0.001 0.000 0.347 53 Y C -0.760 175.121 175.900 -0.031 0.000 1.005 53 Y CA -1.961 56.133 58.100 -0.010 0.000 1.025 53 Y CB 1.244 39.651 38.460 -0.088 0.000 1.275 53 Y HN -0.216 nan 8.280 nan 0.000 0.460 54 D N 3.193 123.664 120.400 0.119 0.000 2.428 54 D HA 0.267 4.906 4.640 -0.001 0.000 0.221 54 D C -0.373 175.971 176.300 0.075 0.000 1.123 54 D CA -0.086 53.967 54.000 0.088 0.000 0.869 54 D CB 0.921 41.755 40.800 0.057 0.000 1.032 54 D HN 0.289 nan 8.370 nan 0.000 0.506 55 I N 4.082 124.669 120.570 0.030 0.000 2.436 55 I HA 0.081 4.250 4.170 -0.001 0.000 0.289 55 I C 1.202 177.365 176.117 0.077 0.000 1.083 55 I CA 0.021 61.317 61.300 -0.008 0.000 1.372 55 I CB 0.082 37.955 38.000 -0.212 0.000 1.408 55 I HN 0.177 nan 8.210 nan 0.000 0.516 56 L N 5.564 126.850 121.223 0.105 0.000 2.718 56 L HA 0.278 4.617 4.340 -0.001 0.000 0.166 56 L C 0.622 177.613 176.870 0.202 0.000 1.893 56 L CA -0.773 54.133 54.840 0.110 0.000 2.845 56 L CB -0.173 41.903 42.059 0.028 0.000 2.993 56 L HN 0.465 nan 8.230 nan 0.000 0.684 57 E N -0.120 120.163 120.200 0.138 0.000 2.392 57 E HA 0.131 4.481 4.350 -0.001 0.000 0.259 57 E C -0.721 175.897 176.600 0.031 0.000 1.108 57 E CA -0.460 56.011 56.400 0.118 0.000 0.916 57 E CB 0.305 30.057 29.700 0.088 0.000 0.989 57 E HN 0.255 nan 8.360 nan 0.000 0.432 58 E N 1.611 121.718 120.200 -0.155 0.000 2.259 58 E HA 0.040 4.390 4.350 -0.001 0.000 0.281 58 E C -0.001 176.469 176.600 -0.217 0.000 1.037 58 E CA -0.174 55.937 56.400 -0.481 0.000 0.854 58 E CB 0.440 29.893 29.700 -0.412 0.000 1.051 58 E HN 0.612 nan 8.360 nan 0.000 0.409 59 L N 3.292 124.391 121.223 -0.208 0.000 2.298 59 L HA 0.345 4.685 4.340 -0.001 0.000 0.209 59 L C 1.070 177.859 176.870 -0.135 0.000 1.084 59 L CA 0.437 55.196 54.840 -0.135 0.000 0.816 59 L CB 0.302 42.293 42.059 -0.112 0.000 0.967 59 L HN 0.612 nan 8.230 nan 0.000 0.460 60 G N -0.539 108.173 108.800 -0.146 0.000 2.667 60 G HA2 0.429 4.389 3.960 -0.001 0.000 0.294 60 G HA3 0.429 4.389 3.960 -0.001 0.000 0.294 60 G C -1.462 173.376 174.900 -0.104 0.000 1.467 60 G CA -0.129 44.899 45.100 -0.120 0.000 0.852 60 G HN -0.037 nan 8.290 nan 0.000 0.521 61 S N -0.547 115.115 115.700 -0.062 0.000 2.566 61 S HA 0.973 5.443 4.470 -0.001 0.000 0.298 61 S C 0.143 174.618 174.600 -0.210 0.000 1.083 61 S CA 0.063 58.236 58.200 -0.044 0.000 0.978 61 S CB 2.271 65.522 63.200 0.086 0.000 1.073 61 S HN 2.178 nan 8.310 nan 0.000 0.491 62 G N -0.177 108.340 108.800 -0.473 0.000 2.619 62 G HA2 0.642 4.601 3.960 -0.001 0.000 0.305 62 G HA3 0.642 4.601 3.960 -0.001 0.000 0.305 62 G C 0.528 174.669 174.900 -1.265 0.000 1.330 62 G CA -0.219 44.142 45.100 -1.232 0.000 0.789 62 G HN 1.228 nan 8.290 nan 0.000 0.487 63 A N -1.002 121.072 122.820 -1.244 0.000 1.978 63 A HA 0.157 4.477 4.320 -0.001 0.000 0.220 63 A C 1.588 178.752 177.584 -0.700 0.000 1.170 63 A CA 1.873 53.494 52.037 -0.692 0.000 0.636 63 A CB -0.476 18.235 19.000 -0.481 0.000 0.810 63 A HN 0.556 nan 8.150 nan 0.000 0.448 64 F N -1.838 118.024 119.950 -0.148 0.000 2.678 64 F HA 0.465 4.991 4.527 -0.001 0.000 0.305 64 F C 1.371 177.155 175.800 -0.027 0.000 1.090 64 F CA 0.498 58.468 58.000 -0.049 0.000 1.272 64 F CB 0.581 39.556 39.000 -0.043 0.000 1.060 64 F HN 0.441 nan 8.300 nan 0.000 0.576 65 G N -0.035 108.783 108.800 0.030 0.000 2.403 65 G HA2 0.365 4.325 3.960 -0.001 0.000 0.223 65 G HA3 0.365 4.325 3.960 -0.001 0.000 0.223 65 G C -1.795 173.130 174.900 0.042 0.000 1.287 65 G CA -0.214 44.931 45.100 0.075 0.000 0.982 65 G HN 0.311 nan 8.290 nan 0.000 0.471 66 V N -2.277 117.718 119.914 0.136 0.000 2.841 66 V HA 0.876 4.996 4.120 -0.001 0.000 0.310 66 V C -0.456 175.793 176.094 0.260 0.000 1.090 66 V CA -1.040 61.341 62.300 0.134 0.000 0.930 66 V CB 1.449 33.366 31.823 0.156 0.000 1.014 66 V HN 1.128 nan 8.190 nan 0.000 0.425 67 V N 4.113 124.096 119.914 0.114 0.000 2.459 67 V HA 0.625 4.745 4.120 -0.001 0.000 0.295 67 V C -0.316 175.831 176.094 0.088 0.000 1.029 67 V CA -0.223 62.163 62.300 0.143 0.000 0.874 67 V CB 1.259 33.084 31.823 0.004 0.000 0.985 67 V HN 1.027 nan 8.190 nan 0.000 0.438 68 H N 2.942 122.089 119.070 0.129 0.000 2.797 68 H HA 0.515 5.070 4.556 -0.001 0.000 0.372 68 H C -0.429 174.953 175.328 0.090 0.000 1.168 68 H CA -0.899 55.214 56.048 0.109 0.000 1.163 68 H CB 2.665 32.520 29.762 0.155 0.000 1.778 68 H HN 0.539 nan 8.280 nan 0.000 0.551 69 R N 1.049 121.656 120.500 0.179 0.000 2.531 69 R HA 0.431 4.771 4.340 -0.001 0.000 0.273 69 R C -0.689 175.649 176.300 0.064 0.000 1.070 69 R CA -0.108 56.039 56.100 0.079 0.000 1.112 69 R CB 0.439 30.704 30.300 -0.058 0.000 1.049 69 R HN 0.732 nan 8.270 nan 0.000 0.508 70 C N 0.247 119.567 119.300 0.034 0.000 3.318 70 C HA 0.784 5.244 4.460 -0.001 0.000 0.322 70 C C -1.184 173.869 174.990 0.105 0.000 1.398 70 C CA -0.930 58.141 59.018 0.087 0.000 1.339 70 C CB 1.050 28.866 27.740 0.127 0.000 1.668 70 C HN 0.513 nan 8.230 nan 0.000 0.462 71 V N 0.956 120.961 119.914 0.151 0.000 2.638 71 V HA 0.495 4.615 4.120 -0.001 0.000 0.306 71 V C -0.253 175.918 176.094 0.127 0.000 1.052 71 V CA -0.119 62.248 62.300 0.112 0.000 0.885 71 V CB 1.614 33.442 31.823 0.009 0.000 0.999 71 V HN 0.993 nan 8.190 nan 0.000 0.424 72 E N 3.508 123.774 120.200 0.111 0.000 2.003 72 E HA 0.186 4.535 4.350 -0.001 0.000 0.279 72 E C 0.852 177.371 176.600 -0.136 0.000 1.132 72 E CA -0.242 56.059 56.400 -0.166 0.000 0.888 72 E CB 0.550 30.308 29.700 0.097 0.000 1.056 72 E HN 0.571 nan 8.360 nan 0.000 0.399 73 K N 2.630 122.916 120.400 -0.191 0.000 2.127 73 K HA -0.275 4.045 4.320 -0.001 0.000 0.212 73 K C 1.629 178.179 176.600 -0.082 0.000 1.050 73 K CA 1.893 58.110 56.287 -0.117 0.000 0.929 73 K CB -0.132 32.287 32.500 -0.135 0.000 0.715 73 K HN 0.505 nan 8.250 nan 0.000 0.457 74 A N 0.395 123.165 122.820 -0.082 0.000 2.169 74 A HA -0.046 4.274 4.320 -0.001 0.000 0.212 74 A C 1.886 179.458 177.584 -0.020 0.000 1.153 74 A CA 1.496 53.505 52.037 -0.046 0.000 0.756 74 A CB -0.222 18.754 19.000 -0.039 0.000 0.813 74 A HN 0.506 nan 8.150 nan 0.000 0.471 75 T N -6.922 107.619 114.554 -0.020 0.000 2.980 75 T HA 0.427 4.777 4.350 -0.001 0.000 0.252 75 T C 1.471 176.164 174.700 -0.012 0.000 0.962 75 T CA 1.075 63.171 62.100 -0.008 0.000 0.932 75 T CB 0.257 69.104 68.868 -0.035 0.000 1.188 75 T HN 1.563 nan 8.240 nan 0.000 0.500 76 G N 1.998 110.784 108.800 -0.024 0.000 2.176 76 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.253 76 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.253 76 G C 0.185 175.052 174.900 -0.055 0.000 0.979 76 G CA -0.049 45.035 45.100 -0.026 0.000 0.641 76 G HN 0.710 nan 8.290 nan 0.000 0.530 77 R N -0.008 120.435 120.500 -0.095 0.000 2.570 77 R HA 0.393 4.733 4.340 -0.001 0.000 0.277 77 R C 0.345 176.452 176.300 -0.322 0.000 1.039 77 R CA 0.047 55.989 56.100 -0.264 0.000 1.065 77 R CB 0.834 30.873 30.300 -0.434 0.000 0.964 77 R HN 0.097 nan 8.270 nan 0.000 0.428 78 V N 5.276 124.916 119.914 -0.458 0.000 2.439 78 V HA 0.382 4.502 4.120 -0.001 0.000 0.282 78 V C -0.279 175.454 176.094 -0.603 0.000 1.039 78 V CA 0.041 62.097 62.300 -0.408 0.000 0.913 78 V CB 0.737 32.323 31.823 -0.394 0.000 0.983 78 V HN 0.540 nan 8.190 nan 0.000 0.460 79 F N 2.864 122.801 119.950 -0.022 0.000 2.876 79 F HA 0.723 5.250 4.527 -0.001 0.000 0.358 79 F C -0.069 175.818 175.800 0.145 0.000 1.209 79 F CA -0.886 57.168 58.000 0.090 0.000 1.051 79 F CB 1.704 40.744 39.000 0.067 0.000 1.474 79 F HN 0.125 nan 8.300 nan 0.000 0.521 80 V N 0.698 120.844 119.914 0.387 0.000 2.656 80 V HA 0.774 4.894 4.120 -0.001 0.000 0.307 80 V C -1.012 175.130 176.094 0.080 0.000 1.051 80 V CA -0.857 61.591 62.300 0.248 0.000 0.893 80 V CB 1.617 33.578 31.823 0.229 0.000 0.999 80 V HN 0.789 nan 8.190 nan 0.000 0.426 81 A N 4.834 127.665 122.820 0.018 0.000 2.277 81 A HA 0.599 4.918 4.320 -0.001 0.000 0.318 81 A C -0.277 177.236 177.584 -0.119 0.000 1.339 81 A CA -0.530 51.398 52.037 -0.182 0.000 0.875 81 A CB 0.384 19.206 19.000 -0.296 0.000 1.158 81 A HN 0.725 nan 8.150 nan 0.000 0.514 82 K N 3.269 123.571 120.400 -0.162 0.000 2.268 82 K HA 0.434 4.754 4.320 -0.001 0.000 0.276 82 K C -1.502 175.020 176.600 -0.130 0.000 1.080 82 K CA -0.268 55.987 56.287 -0.054 0.000 0.910 82 K CB 0.190 32.669 32.500 -0.035 0.000 1.163 82 K HN 0.528 nan 8.250 nan 0.000 0.465 83 F N 5.517 125.478 119.950 0.018 0.000 2.421 83 F HA 0.296 4.823 4.527 -0.001 0.000 0.358 83 F C 0.268 176.096 175.800 0.046 0.000 1.115 83 F CA -0.394 57.620 58.000 0.022 0.000 1.160 83 F CB 0.533 39.552 39.000 0.031 0.000 1.123 83 F HN 0.292 nan 8.300 nan 0.000 0.508 84 I N 4.210 124.881 120.570 0.169 0.000 2.378 84 I HA 0.235 4.404 4.170 -0.001 0.000 0.291 84 I C -0.329 175.895 176.117 0.178 0.000 0.992 84 I CA -0.769 60.626 61.300 0.158 0.000 1.154 84 I CB 0.993 39.049 38.000 0.093 0.000 1.315 84 I HN 0.405 nan 8.210 nan 0.000 0.448 85 N N 4.412 123.227 118.700 0.192 0.000 2.420 85 N HA 0.147 4.887 4.740 -0.001 0.000 0.262 85 N C -0.058 175.561 175.510 0.182 0.000 1.144 85 N CA 0.026 53.181 53.050 0.175 0.000 0.952 85 N CB 0.950 39.523 38.487 0.143 0.000 1.081 85 N HN 0.629 nan 8.380 nan 0.000 0.480 86 T N -0.807 113.850 114.554 0.173 0.000 3.390 86 T HA 0.279 4.629 4.350 -0.001 0.000 0.351 86 T C -1.706 173.100 174.700 0.176 0.000 1.759 86 T CA -1.516 60.690 62.100 0.176 0.000 1.561 86 T CB 1.486 70.447 68.868 0.154 0.000 1.011 86 T HN 0.196 nan 8.240 nan 0.000 0.689 87 P HA -0.041 nan 4.420 nan 0.000 0.218 87 P C -0.183 177.064 177.300 -0.088 0.000 1.149 87 P CA 0.755 63.825 63.100 -0.051 0.000 0.817 87 P CB 0.030 31.530 31.700 -0.334 0.000 0.785 88 Y N -1.349 119.048 120.300 0.162 0.000 2.457 88 Y HA 0.349 4.898 4.550 -0.000 0.000 0.333 88 Y C -1.210 174.765 175.900 0.126 0.000 1.119 88 Y CA -2.661 55.515 58.100 0.128 0.000 1.143 88 Y CB -0.199 38.312 38.460 0.084 0.000 1.230 88 Y HN -0.249 nan 8.280 nan 0.000 0.469 89 P HA -0.114 nan 4.420 nan 0.000 0.220 89 P C 1.440 178.862 177.300 0.202 0.000 1.148 89 P CA 1.367 64.591 63.100 0.206 0.000 0.803 89 P CB 0.323 32.115 31.700 0.153 0.000 0.782 90 L N -0.547 120.743 121.223 0.112 0.000 2.131 90 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 90 L C 1.770 178.754 176.870 0.190 0.000 1.092 90 L CA 1.427 56.287 54.840 0.033 0.000 0.759 90 L CB -0.874 41.126 42.059 -0.098 0.000 0.903 90 L HN 0.018 nan 8.230 nan 0.000 0.435 91 D N 0.257 120.803 120.400 0.243 0.000 2.178 91 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 91 D C 2.124 178.551 176.300 0.211 0.000 0.980 91 D CA 1.162 55.318 54.000 0.260 0.000 0.842 91 D CB 0.036 40.999 40.800 0.271 0.000 0.948 91 D HN 0.347 nan 8.370 nan 0.000 0.472 92 K N -0.453 120.078 120.400 0.218 0.000 2.116 92 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 92 K C 2.085 178.784 176.600 0.164 0.000 1.052 92 K CA 0.414 56.798 56.287 0.161 0.000 0.952 92 K CB -0.085 32.495 32.500 0.134 0.000 0.729 92 K HN 0.142 nan 8.250 nan 0.000 0.446 93 Y N 1.855 122.188 120.300 0.055 0.000 2.181 93 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 93 Y C 2.618 178.545 175.900 0.044 0.000 1.146 93 Y CA 1.361 59.486 58.100 0.041 0.000 1.164 93 Y CB -0.825 37.659 38.460 0.041 0.000 0.982 93 Y HN 0.054 nan 8.280 nan 0.000 0.515 94 T N -0.796 113.898 114.554 0.235 0.000 2.674 94 T HA -0.163 4.187 4.350 -0.001 0.000 0.265 94 T C 2.174 176.896 174.700 0.038 0.000 1.039 94 T CA 1.709 63.893 62.100 0.140 0.000 1.150 94 T CB -0.823 68.142 68.868 0.163 0.000 0.864 94 T HN 0.105 nan 8.240 nan 0.000 0.427 95 V N 1.428 121.361 119.914 0.032 0.000 2.427 95 V HA -0.137 3.982 4.120 -0.001 0.000 0.248 95 V C 2.446 178.527 176.094 -0.023 0.000 1.051 95 V CA 1.491 63.784 62.300 -0.011 0.000 1.048 95 V CB -0.490 31.333 31.823 -0.000 0.000 0.666 95 V HN 0.458 nan 8.190 nan 0.000 0.456 96 K N 0.168 120.555 120.400 -0.022 0.000 2.148 96 K HA -0.193 4.127 4.320 -0.001 0.000 0.204 96 K C 2.023 178.594 176.600 -0.048 0.000 1.050 96 K CA 1.607 57.860 56.287 -0.056 0.000 0.942 96 K CB -0.257 32.184 32.500 -0.099 0.000 0.724 96 K HN 0.462 nan 8.250 nan 0.000 0.446 97 N N 1.466 120.153 118.700 -0.021 0.000 2.188 97 N HA -0.206 4.533 4.740 -0.001 0.000 0.184 97 N C 1.733 177.227 175.510 -0.025 0.000 1.018 97 N CA 1.337 54.378 53.050 -0.015 0.000 0.858 97 N CB 0.114 38.610 38.487 0.014 0.000 0.989 97 N HN 0.225 nan 8.380 nan 0.000 0.426 98 E N 0.103 120.285 120.200 -0.029 0.000 2.077 98 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 98 E C 1.939 178.524 176.600 -0.025 0.000 0.989 98 E CA 1.082 57.466 56.400 -0.027 0.000 0.800 98 E CB -0.186 29.494 29.700 -0.034 0.000 0.746 98 E HN 0.452 nan 8.360 nan 0.000 0.452 99 I N 0.651 121.199 120.570 -0.036 0.000 2.208 99 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 99 I C 2.698 178.784 176.117 -0.052 0.000 1.097 99 I CA 1.140 62.413 61.300 -0.045 0.000 1.363 99 I CB -0.338 37.621 38.000 -0.069 0.000 1.051 99 I HN 0.181 nan 8.210 nan 0.000 0.413 100 S N 0.634 116.301 115.700 -0.055 0.000 2.370 100 S HA -0.145 4.324 4.470 -0.001 0.000 0.226 100 S C 2.020 176.581 174.600 -0.066 0.000 1.033 100 S CA 1.127 59.292 58.200 -0.058 0.000 1.011 100 S CB -0.089 63.082 63.200 -0.049 0.000 0.852 100 S HN 0.225 nan 8.310 nan 0.000 0.457 101 I N 1.616 122.150 120.570 -0.060 0.000 2.179 101 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 101 I C 2.320 178.355 176.117 -0.137 0.000 1.088 101 I CA 1.483 62.735 61.300 -0.080 0.000 1.357 101 I CB -1.236 36.730 38.000 -0.057 0.000 1.051 101 I HN 0.418 nan 8.210 nan 0.000 0.409 102 M N 0.063 119.598 119.600 -0.108 0.000 2.279 102 M HA -0.211 4.268 4.480 -0.001 0.000 0.264 102 M C 1.658 177.885 176.300 -0.122 0.000 1.062 102 M CA 1.276 56.506 55.300 -0.116 0.000 1.099 102 M CB -0.606 31.996 32.600 0.004 0.000 1.394 102 M HN 0.209 nan 8.290 nan 0.000 0.426 103 N N 0.679 119.306 118.700 -0.122 0.000 2.443 103 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 103 N C 0.933 176.202 175.510 -0.401 0.000 1.037 103 N CA 1.049 53.992 53.050 -0.178 0.000 0.896 103 N CB -0.028 38.401 38.487 -0.097 0.000 0.959 103 N HN 0.542 nan 8.380 nan 0.000 0.442 104 Q N -0.729 118.887 119.800 -0.306 0.000 2.194 104 Q HA 0.280 4.619 4.340 -0.001 0.000 0.214 104 Q C -0.162 175.635 176.000 -0.339 0.000 0.838 104 Q CA -0.008 55.630 55.803 -0.275 0.000 0.972 104 Q CB 0.913 29.593 28.738 -0.096 0.000 1.131 104 Q HN 0.190 nan 8.270 nan 0.000 0.498 105 L N 1.623 122.655 121.223 -0.319 0.000 2.843 105 L HA 0.326 4.666 4.340 -0.001 0.000 0.234 105 L C -0.651 176.239 176.870 0.034 0.000 1.264 105 L CA -0.188 54.534 54.840 -0.197 0.000 1.052 105 L CB 0.033 41.827 42.059 -0.443 0.000 1.372 105 L HN 0.218 nan 8.230 nan 0.000 0.466 106 H N 1.489 120.597 119.070 0.064 0.000 2.685 106 H HA 0.388 4.943 4.556 -0.001 0.000 0.286 106 H C -0.611 174.697 175.328 -0.034 0.000 1.102 106 H CA -0.373 55.797 56.048 0.204 0.000 1.254 106 H CB 0.824 30.758 29.762 0.287 0.000 1.397 106 H HN 0.340 nan 8.280 nan 0.000 0.473 107 H N 3.369 122.352 119.070 -0.145 0.000 3.112 107 H HA 0.066 4.622 4.556 -0.001 0.000 0.347 107 H C -2.554 172.303 175.328 -0.784 0.000 1.188 107 H CA -1.971 53.652 56.048 -0.708 0.000 1.240 107 H CB 2.742 32.046 29.762 -0.764 0.000 1.920 107 H HN 0.353 nan 8.280 nan 0.000 0.535 108 P HA -0.139 nan 4.420 nan 0.000 0.220 108 P C 0.774 177.772 177.300 -0.503 0.000 1.144 108 P CA 1.127 63.377 63.100 -1.417 0.000 0.800 108 P CB 0.323 31.268 31.700 -1.259 0.000 0.772 109 K N -1.240 118.952 120.400 -0.347 0.000 2.417 109 K HA 0.228 4.548 4.320 -0.001 0.000 0.196 109 K C 0.365 177.056 176.600 0.152 0.000 1.023 109 K CA 0.106 56.391 56.287 -0.003 0.000 1.122 109 K CB 0.179 32.746 32.500 0.111 0.000 0.850 109 K HN 0.276 nan 8.250 nan 0.000 0.521 110 L N 0.953 122.302 121.223 0.209 0.000 2.381 110 L HA 0.450 4.790 4.340 -0.001 0.000 0.274 110 L C 0.187 177.300 176.870 0.405 0.000 0.988 110 L CA -0.861 54.218 54.840 0.398 0.000 0.824 110 L CB 2.222 44.506 42.059 0.376 0.000 1.263 110 L HN -0.092 nan 8.230 nan 0.000 0.410 111 I N 3.216 124.036 120.570 0.416 0.000 2.880 111 I HA -0.105 4.065 4.170 -0.001 0.000 0.296 111 I C 0.367 176.710 176.117 0.375 0.000 1.220 111 I CA 0.659 62.166 61.300 0.345 0.000 1.435 111 I CB 0.387 38.533 38.000 0.244 0.000 1.339 111 I HN 0.765 nan 8.210 nan 0.000 0.583 112 N N 6.463 125.348 118.700 0.308 0.000 2.430 112 N HA 0.240 4.979 4.740 -0.001 0.000 0.292 112 N C -1.278 174.338 175.510 0.176 0.000 1.051 112 N CA -0.796 52.401 53.050 0.245 0.000 0.917 112 N CB 1.518 40.099 38.487 0.157 0.000 1.164 112 N HN 0.408 nan 8.380 nan 0.000 0.484 113 L N 3.644 124.953 121.223 0.144 0.000 2.260 113 L HA 0.226 4.566 4.340 -0.001 0.000 0.289 113 L C 0.800 177.682 176.870 0.020 0.000 1.057 113 L CA 0.065 54.947 54.840 0.070 0.000 0.811 113 L CB 0.676 42.769 42.059 0.056 0.000 1.184 113 L HN 0.698 nan 8.230 nan 0.000 0.429 114 H N 2.567 121.529 119.070 -0.181 0.000 2.476 114 H HA 0.350 4.905 4.556 -0.001 0.000 0.292 114 H C -0.312 174.842 175.328 -0.289 0.000 1.019 114 H CA 0.740 56.606 56.048 -0.303 0.000 1.330 114 H CB 0.615 29.985 29.762 -0.652 0.000 1.451 114 H HN 0.679 nan 8.280 nan 0.000 0.535 115 D N -1.113 119.073 120.400 -0.356 0.000 2.622 115 D HA 0.568 5.207 4.640 -0.001 0.000 0.255 115 D C -1.553 174.541 176.300 -0.343 0.000 1.246 115 D CA -0.091 53.663 54.000 -0.409 0.000 0.795 115 D CB 2.166 42.766 40.800 -0.334 0.000 1.369 115 D HN 0.276 nan 8.370 nan 0.000 0.425 116 A N 1.135 123.668 122.820 -0.478 0.000 2.488 116 A HA 0.733 5.053 4.320 -0.001 0.000 0.298 116 A C -1.787 175.424 177.584 -0.621 0.000 1.044 116 A CA -0.512 51.299 52.037 -0.376 0.000 0.693 116 A CB 0.921 19.761 19.000 -0.267 0.000 1.272 116 A HN 0.306 nan 8.150 nan 0.000 0.402 117 F N 0.192 120.013 119.950 -0.215 0.000 2.588 117 F HA 0.667 5.193 4.527 -0.001 0.000 0.314 117 F C 0.218 175.946 175.800 -0.121 0.000 1.069 117 F CA -0.306 57.591 58.000 -0.172 0.000 0.931 117 F CB 2.473 41.367 39.000 -0.176 0.000 1.260 117 F HN 0.666 nan 8.300 nan 0.000 0.465 118 E N 2.193 122.446 120.200 0.089 0.000 2.244 118 E HA 0.252 4.602 4.350 -0.001 0.000 0.260 118 E C -1.738 174.897 176.600 0.058 0.000 0.884 118 E CA -0.573 55.853 56.400 0.043 0.000 0.777 118 E CB 1.446 31.138 29.700 -0.013 0.000 1.197 118 E HN 0.587 nan 8.360 nan 0.000 0.416 119 D N 2.854 123.286 120.400 0.054 0.000 2.564 119 D HA 0.236 4.875 4.640 -0.001 0.000 0.273 119 D C 0.843 177.111 176.300 -0.053 0.000 1.192 119 D CA -0.359 53.660 54.000 0.032 0.000 1.080 119 D CB 1.339 42.186 40.800 0.078 0.000 1.160 119 D HN 0.407 nan 8.370 nan 0.000 0.607 120 K N -0.179 120.132 120.400 -0.148 0.000 1.978 120 K HA -0.168 4.152 4.320 -0.001 0.000 0.214 120 K C 0.870 177.148 176.600 -0.536 0.000 1.049 120 K CA 1.640 57.669 56.287 -0.428 0.000 0.939 120 K CB -0.117 31.986 32.500 -0.662 0.000 0.721 120 K HN 0.410 nan 8.250 nan 0.000 0.441 121 Y N 0.501 120.831 120.300 0.050 0.000 2.720 121 Y HA 0.374 4.923 4.550 -0.001 0.000 0.268 121 Y C -0.587 175.352 175.900 0.066 0.000 1.142 121 Y CA -0.426 57.699 58.100 0.041 0.000 1.193 121 Y CB 0.575 39.042 38.460 0.013 0.000 1.176 121 Y HN -0.030 nan 8.280 nan 0.000 0.542 122 E N 0.500 120.789 120.200 0.148 0.000 2.392 122 E HA 0.557 4.907 4.350 -0.001 0.000 0.279 122 E C -1.133 175.530 176.600 0.104 0.000 0.964 122 E CA -0.934 55.559 56.400 0.155 0.000 0.777 122 E CB 2.239 32.062 29.700 0.206 0.000 1.249 122 E HN -0.034 nan 8.360 nan 0.000 0.449 123 M N 2.044 121.697 119.600 0.088 0.000 2.395 123 M HA 0.430 4.910 4.480 -0.001 0.000 0.307 123 M C -1.070 175.217 176.300 -0.021 0.000 1.091 123 M CA -0.944 54.375 55.300 0.033 0.000 0.919 123 M CB 1.816 34.428 32.600 0.021 0.000 1.662 123 M HN 0.255 nan 8.290 nan 0.000 0.440 124 V N 4.905 124.772 119.914 -0.079 0.000 2.378 124 V HA 0.513 4.633 4.120 -0.001 0.000 0.288 124 V C -0.238 175.735 176.094 -0.201 0.000 1.016 124 V CA -0.668 61.475 62.300 -0.262 0.000 0.840 124 V CB 1.822 33.362 31.823 -0.473 0.000 0.994 124 V HN 0.698 nan 8.190 nan 0.000 0.431 125 L N 5.533 126.625 121.223 -0.218 0.000 2.282 125 L HA 0.548 4.887 4.340 -0.001 0.000 0.288 125 L C -0.658 176.085 176.870 -0.211 0.000 1.033 125 L CA -0.628 54.111 54.840 -0.168 0.000 0.807 125 L CB 1.637 43.639 42.059 -0.095 0.000 1.209 125 L HN 0.424 nan 8.230 nan 0.000 0.423 126 I N 5.444 125.874 120.570 -0.233 0.000 2.291 126 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 126 I C 0.115 176.160 176.117 -0.120 0.000 1.050 126 I CA -0.115 61.020 61.300 -0.275 0.000 1.245 126 I CB 0.765 38.474 38.000 -0.484 0.000 1.405 126 I HN 0.466 nan 8.210 nan 0.000 0.478 127 L N 4.429 125.657 121.223 0.009 0.000 2.322 127 L HA 0.439 4.778 4.340 -0.001 0.000 0.269 127 L C 0.806 177.847 176.870 0.284 0.000 1.012 127 L CA -0.875 54.035 54.840 0.117 0.000 0.815 127 L CB 1.581 43.698 42.059 0.096 0.000 1.295 127 L HN 0.526 nan 8.230 nan 0.000 0.438 128 E N 1.109 121.489 120.200 0.299 0.000 2.452 128 E HA -0.057 4.293 4.350 -0.001 0.000 0.261 128 E C -1.245 175.526 176.600 0.285 0.000 0.987 128 E CA -0.227 56.378 56.400 0.342 0.000 0.926 128 E CB 0.597 30.452 29.700 0.258 0.000 0.934 128 E HN 0.327 nan 8.360 nan 0.000 0.452 129 F N 5.368 125.396 119.950 0.131 0.000 2.410 129 F HA 0.364 4.890 4.527 -0.001 0.000 0.348 129 F C -0.832 175.099 175.800 0.217 0.000 1.106 129 F CA -0.394 57.678 58.000 0.119 0.000 1.163 129 F CB 0.471 39.504 39.000 0.054 0.000 1.129 129 F HN 0.325 nan 8.300 nan 0.000 0.516 130 L N 5.441 126.303 121.223 -0.602 0.000 2.436 130 L HA 0.300 4.640 4.340 -0.001 0.000 0.268 130 L C 0.284 176.740 176.870 -0.691 0.000 0.974 130 L CA -0.555 54.059 54.840 -0.376 0.000 0.826 130 L CB 2.251 44.184 42.059 -0.210 0.000 1.291 130 L HN 0.702 nan 8.230 nan 0.000 0.406 131 S N -0.466 115.005 115.700 -0.382 0.000 2.524 131 S HA 0.164 4.634 4.470 -0.001 0.000 0.215 131 S C 0.782 175.288 174.600 -0.157 0.000 0.986 131 S CA -0.010 58.060 58.200 -0.217 0.000 0.911 131 S CB 0.566 63.864 63.200 0.163 0.000 0.805 131 S HN 0.709 nan 8.310 nan 0.000 0.501 132 G N 0.628 109.308 108.800 -0.200 0.000 2.599 132 G HA2 0.547 4.507 3.960 -0.001 0.000 0.264 132 G HA3 0.547 4.507 3.960 -0.001 0.000 0.264 132 G C 0.252 175.055 174.900 -0.162 0.000 1.200 132 G CA -0.215 44.784 45.100 -0.168 0.000 0.896 132 G HN 0.483 nan 8.290 nan 0.000 0.536 133 G N -1.158 107.557 108.800 -0.141 0.000 2.531 133 G HA2 0.507 4.466 3.960 -0.001 0.000 0.313 133 G HA3 0.507 4.466 3.960 -0.001 0.000 0.313 133 G C -0.220 174.598 174.900 -0.137 0.000 1.238 133 G CA -0.630 44.394 45.100 -0.127 0.000 0.994 133 G HN 0.618 nan 8.290 nan 0.000 0.493 134 E N -0.570 119.567 120.200 -0.105 0.000 2.413 134 E HA -0.009 4.340 4.350 -0.001 0.000 0.263 134 E C 1.324 177.834 176.600 -0.151 0.000 1.015 134 E CA -0.473 55.872 56.400 -0.092 0.000 0.916 134 E CB 1.269 30.958 29.700 -0.018 0.000 0.947 134 E HN 0.352 nan 8.360 nan 0.000 0.440 135 L N 3.449 124.529 121.223 -0.238 0.000 2.010 135 L HA -0.269 4.070 4.340 -0.001 0.000 0.219 135 L C 1.596 178.143 176.870 -0.539 0.000 1.077 135 L CA 1.929 56.482 54.840 -0.478 0.000 0.773 135 L CB -0.436 41.239 42.059 -0.640 0.000 0.892 135 L HN 0.621 nan 8.230 nan 0.000 0.436 136 F N -0.229 119.583 119.950 -0.231 0.000 2.333 136 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 136 F C 2.244 177.933 175.800 -0.184 0.000 1.083 136 F CA 1.339 59.205 58.000 -0.223 0.000 1.395 136 F CB -0.535 38.412 39.000 -0.089 0.000 1.056 136 F HN 0.232 nan 8.300 nan 0.000 0.529 137 D N -0.731 119.665 120.400 -0.006 0.000 2.162 137 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 137 D C 2.476 178.724 176.300 -0.086 0.000 0.964 137 D CA 0.498 54.490 54.000 -0.013 0.000 0.847 137 D CB -0.231 40.563 40.800 -0.010 0.000 0.988 137 D HN -0.007 nan 8.370 nan 0.000 0.480 138 R N 1.580 121.976 120.500 -0.173 0.000 2.080 138 R HA -0.111 4.228 4.340 -0.001 0.000 0.236 138 R C 2.461 178.598 176.300 -0.272 0.000 1.137 138 R CA 0.931 56.889 56.100 -0.237 0.000 0.943 138 R CB -0.783 29.330 30.300 -0.311 0.000 0.846 138 R HN 0.348 nan 8.270 nan 0.000 0.431 139 I N -1.608 118.768 120.570 -0.324 0.000 2.700 139 I HA -0.038 4.131 4.170 -0.001 0.000 0.261 139 I C 1.599 177.705 176.117 -0.019 0.000 1.219 139 I CA 1.671 62.857 61.300 -0.190 0.000 1.463 139 I CB -0.333 37.455 38.000 -0.355 0.000 1.092 139 I HN 0.006 nan 8.210 nan 0.000 0.452 140 A N 1.176 123.970 122.820 -0.043 0.000 2.345 140 A HA 0.677 4.996 4.320 -0.001 0.000 0.225 140 A C 1.296 178.943 177.584 0.106 0.000 1.243 140 A CA 0.184 52.284 52.037 0.105 0.000 0.875 140 A CB -0.564 18.527 19.000 0.150 0.000 0.929 140 A HN 0.510 nan 8.150 nan 0.000 0.502 141 A N 0.403 123.264 122.820 0.070 0.000 2.498 141 A HA 0.354 4.674 4.320 -0.001 0.000 0.239 141 A C 1.126 178.774 177.584 0.107 0.000 1.068 141 A CA -0.139 51.935 52.037 0.062 0.000 0.766 141 A CB 0.303 19.309 19.000 0.010 0.000 1.003 141 A HN 0.422 nan 8.150 nan 0.000 0.497 142 E N 1.740 121.988 120.200 0.080 0.000 2.118 142 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 142 E C 0.696 177.347 176.600 0.085 0.000 0.992 142 E CA 1.951 58.397 56.400 0.077 0.000 0.804 142 E CB -0.337 29.396 29.700 0.055 0.000 0.741 142 E HN 0.951 nan 8.360 nan 0.000 0.458 143 D N -1.380 119.074 120.400 0.090 0.000 2.325 143 D HA -0.043 4.597 4.640 -0.001 0.000 0.234 143 D C -0.117 176.279 176.300 0.159 0.000 1.122 143 D CA -0.153 53.903 54.000 0.094 0.000 0.850 143 D CB -0.342 40.498 40.800 0.068 0.000 0.921 143 D HN 0.040 nan 8.370 nan 0.000 0.513 144 Y N 1.026 121.335 120.300 0.014 0.000 2.376 144 Y HA 0.376 4.925 4.550 -0.001 0.000 0.340 144 Y C -0.680 175.233 175.900 0.023 0.000 0.965 144 Y CA -1.590 56.518 58.100 0.014 0.000 1.078 144 Y CB 1.544 40.011 38.460 0.012 0.000 1.193 144 Y HN -0.299 nan 8.280 nan 0.000 0.452 145 K N 6.883 127.085 120.400 -0.329 0.000 2.257 145 K HA 0.219 4.539 4.320 -0.001 0.000 0.270 145 K C -0.660 175.635 176.600 -0.508 0.000 1.098 145 K CA -0.707 55.407 56.287 -0.289 0.000 0.943 145 K CB 0.660 33.044 32.500 -0.193 0.000 1.316 145 K HN 0.635 nan 8.250 nan 0.000 0.447 146 M N 2.768 122.197 119.600 -0.284 0.000 2.238 146 M HA 0.051 4.530 4.480 -0.001 0.000 0.347 146 M C -0.216 176.034 176.300 -0.084 0.000 1.173 146 M CA 0.472 55.675 55.300 -0.162 0.000 1.147 146 M CB 0.564 33.251 32.600 0.145 0.000 1.547 146 M HN 0.607 nan 8.290 nan 0.000 0.455 147 S N 1.959 117.621 115.700 -0.062 0.000 2.672 147 S HA 0.388 4.858 4.470 -0.001 0.000 0.271 147 S C 0.421 175.026 174.600 0.009 0.000 1.171 147 S CA -0.410 57.769 58.200 -0.035 0.000 0.817 147 S CB 0.823 63.975 63.200 -0.079 0.000 1.150 147 S HN 0.786 nan 8.310 nan 0.000 0.478 148 E N 0.492 120.702 120.200 0.016 0.000 2.106 148 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 148 E C 2.018 178.624 176.600 0.009 0.000 0.984 148 E CA 1.271 57.709 56.400 0.064 0.000 0.806 148 E CB -0.555 29.197 29.700 0.087 0.000 0.750 148 E HN 0.746 nan 8.360 nan 0.000 0.458 149 A N 0.973 123.773 122.820 -0.033 0.000 2.024 149 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 149 A C 1.924 179.419 177.584 -0.148 0.000 1.164 149 A CA 1.450 53.437 52.037 -0.083 0.000 0.643 149 A CB -0.329 18.632 19.000 -0.065 0.000 0.806 149 A HN 0.218 nan 8.150 nan 0.000 0.451 150 E N -0.417 119.708 120.200 -0.126 0.000 2.122 150 E HA -0.022 4.328 4.350 -0.001 0.000 0.190 150 E C 2.213 178.713 176.600 -0.166 0.000 0.977 150 E CA 0.962 57.256 56.400 -0.177 0.000 0.820 150 E CB -0.499 29.172 29.700 -0.048 0.000 0.770 150 E HN 0.389 nan 8.360 nan 0.000 0.462 151 V N 1.846 121.764 119.914 0.006 0.000 2.295 151 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 151 V C 2.452 178.442 176.094 -0.174 0.000 1.049 151 V CA 1.453 63.803 62.300 0.084 0.000 1.024 151 V CB -0.530 31.395 31.823 0.171 0.000 0.648 151 V HN 0.189 nan 8.190 nan 0.000 0.447 152 I N 0.817 121.147 120.570 -0.400 0.000 2.194 152 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 152 I C 2.465 178.305 176.117 -0.463 0.000 1.093 152 I CA 2.288 63.158 61.300 -0.717 0.000 1.355 152 I CB -0.582 37.007 38.000 -0.686 0.000 1.046 152 I HN 0.434 nan 8.210 nan 0.000 0.413 153 N N 0.337 118.811 118.700 -0.377 0.000 2.120 153 N HA -0.229 4.511 4.740 -0.001 0.000 0.188 153 N C 1.873 177.189 175.510 -0.322 0.000 1.024 153 N CA 1.749 54.579 53.050 -0.367 0.000 0.852 153 N CB -0.210 38.010 38.487 -0.445 0.000 1.003 153 N HN 0.260 nan 8.380 nan 0.000 0.424 154 Y N -0.038 120.170 120.300 -0.154 0.000 2.200 154 Y HA 0.004 4.553 4.550 -0.001 0.000 0.290 154 Y C 2.287 178.112 175.900 -0.125 0.000 1.137 154 Y CA 0.877 58.896 58.100 -0.134 0.000 1.163 154 Y CB -0.371 38.006 38.460 -0.139 0.000 0.988 154 Y HN 0.103 nan 8.280 nan 0.000 0.518 155 M N -0.440 119.146 119.600 -0.023 0.000 2.159 155 M HA -0.184 4.296 4.480 -0.001 0.000 0.263 155 M C 2.255 178.514 176.300 -0.068 0.000 1.063 155 M CA 1.421 56.688 55.300 -0.054 0.000 1.110 155 M CB -1.064 31.405 32.600 -0.218 0.000 1.374 155 M HN 0.189 nan 8.290 nan 0.000 0.411 156 R N 0.180 120.593 120.500 -0.145 0.000 2.096 156 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 156 R C 2.171 178.443 176.300 -0.046 0.000 1.127 156 R CA 1.430 57.467 56.100 -0.105 0.000 0.968 156 R CB 0.074 30.282 30.300 -0.154 0.000 0.861 156 R HN 0.486 nan 8.270 nan 0.000 0.440 157 Q N -0.806 118.972 119.800 -0.037 0.000 2.062 157 Q HA -0.018 4.321 4.340 -0.001 0.000 0.196 157 Q C 2.182 178.193 176.000 0.019 0.000 0.967 157 Q CA 1.242 57.041 55.803 -0.007 0.000 0.832 157 Q CB -0.051 28.684 28.738 -0.005 0.000 0.899 157 Q HN 0.391 nan 8.270 nan 0.000 0.442 158 A N 0.530 123.364 122.820 0.023 0.000 1.883 158 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 158 A C 2.314 179.907 177.584 0.016 0.000 1.186 158 A CA 1.515 53.565 52.037 0.023 0.000 0.624 158 A CB -1.043 17.982 19.000 0.041 0.000 0.822 158 A HN 0.503 nan 8.150 nan 0.000 0.444 159 C N -0.908 118.408 119.300 0.025 0.000 2.440 159 C HA -0.029 4.430 4.460 -0.001 0.000 0.278 159 C C 2.680 177.644 174.990 -0.043 0.000 1.295 159 C CA 0.930 59.953 59.018 0.009 0.000 1.738 159 C CB -1.027 26.749 27.740 0.060 0.000 1.987 159 C HN 0.578 nan 8.230 nan 0.000 0.492 160 E N 0.763 120.953 120.200 -0.017 0.000 2.077 160 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 160 E C 2.398 178.957 176.600 -0.069 0.000 0.989 160 E CA 1.695 58.089 56.400 -0.010 0.000 0.800 160 E CB -0.717 29.030 29.700 0.079 0.000 0.746 160 E HN 0.703 nan 8.360 nan 0.000 0.452 161 G N 0.774 109.576 108.800 0.003 0.000 2.408 161 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 161 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 161 G C 1.576 176.426 174.900 -0.082 0.000 1.150 161 G CA 0.325 45.419 45.100 -0.009 0.000 0.776 161 G HN 0.186 nan 8.290 nan 0.000 0.542 162 L N 0.609 121.770 121.223 -0.103 0.000 2.141 162 L HA 0.149 4.488 4.340 -0.001 0.000 0.209 162 L C 2.632 179.274 176.870 -0.379 0.000 1.094 162 L CA 1.729 56.440 54.840 -0.215 0.000 0.763 162 L CB -0.367 41.569 42.059 -0.206 0.000 0.908 162 L HN 0.270 nan 8.230 nan 0.000 0.437 163 K N -1.690 118.539 120.400 -0.285 0.000 2.057 163 K HA -0.259 4.061 4.320 -0.001 0.000 0.206 163 K C 2.233 178.724 176.600 -0.181 0.000 1.050 163 K CA 1.526 57.644 56.287 -0.282 0.000 0.935 163 K CB -0.186 32.135 32.500 -0.298 0.000 0.715 163 K HN 0.427 nan 8.250 nan 0.000 0.439 164 H N 0.093 118.969 119.070 -0.325 0.000 2.389 164 H HA -0.009 4.546 4.556 -0.001 0.000 0.299 164 H C 1.917 177.162 175.328 -0.138 0.000 1.081 164 H CA 2.129 58.015 56.048 -0.271 0.000 1.345 164 H CB 0.109 29.528 29.762 -0.571 0.000 1.393 164 H HN 0.157 nan 8.280 nan 0.000 0.520 165 M N -0.848 118.708 119.600 -0.073 0.000 2.059 165 M HA -0.182 4.298 4.480 -0.001 0.000 0.259 165 M C 2.088 178.430 176.300 0.071 0.000 1.072 165 M CA 1.976 57.271 55.300 -0.008 0.000 1.117 165 M CB -0.513 32.142 32.600 0.091 0.000 1.320 165 M HN 0.535 nan 8.290 nan 0.000 0.408 166 H N -0.442 118.544 119.070 -0.140 0.000 2.421 166 H HA -0.125 4.431 4.556 -0.001 0.000 0.298 166 H C 1.643 176.750 175.328 -0.368 0.000 1.087 166 H CA 0.880 56.673 56.048 -0.426 0.000 1.330 166 H CB -0.010 29.449 29.762 -0.505 0.000 1.388 166 H HN 0.510 nan 8.280 nan 0.000 0.526 167 E N -0.007 120.166 120.200 -0.045 0.000 2.418 167 E HA -0.084 4.266 4.350 -0.001 0.000 0.197 167 E C 0.876 177.393 176.600 -0.137 0.000 1.026 167 E CA 0.402 56.762 56.400 -0.066 0.000 0.862 167 E CB 0.210 29.897 29.700 -0.020 0.000 0.799 167 E HN 0.675 nan 8.360 nan 0.000 0.518 168 H N -0.642 118.316 119.070 -0.186 0.000 2.542 168 H HA 0.208 4.764 4.556 -0.001 0.000 0.283 168 H C 0.153 175.443 175.328 -0.064 0.000 1.059 168 H CA -0.081 55.878 56.048 -0.149 0.000 1.162 168 H CB 0.752 30.394 29.762 -0.201 0.000 1.539 168 H HN -0.027 nan 8.280 nan 0.000 0.543 169 S N 0.877 116.601 115.700 0.040 0.000 3.641 169 S HA -0.172 4.297 4.470 -0.001 0.000 0.346 169 S C 0.195 174.966 174.600 0.284 0.000 1.074 169 S CA 0.370 58.687 58.200 0.196 0.000 1.026 169 S CB -1.723 61.562 63.200 0.142 0.000 0.908 169 S HN 0.360 nan 8.310 nan 0.000 0.479 170 I N 1.226 121.964 120.570 0.279 0.000 2.362 170 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 170 I C 0.179 176.543 176.117 0.412 0.000 0.994 170 I CA -0.834 60.615 61.300 0.248 0.000 1.158 170 I CB 1.696 39.769 38.000 0.122 0.000 1.315 170 I HN -0.042 nan 8.210 nan 0.000 0.451 171 V N 5.394 125.516 119.914 0.345 0.000 2.439 171 V HA 0.150 4.269 4.120 -0.001 0.000 0.282 171 V C 1.087 177.369 176.094 0.312 0.000 1.039 171 V CA -0.479 62.055 62.300 0.391 0.000 0.913 171 V CB 1.298 33.265 31.823 0.241 0.000 0.983 171 V HN 0.758 nan 8.190 nan 0.000 0.460 172 H N 4.012 123.267 119.070 0.307 0.000 2.299 172 H HA 0.002 4.558 4.556 -0.001 0.000 0.302 172 H C 1.447 176.861 175.328 0.143 0.000 1.078 172 H CA 2.087 58.277 56.048 0.237 0.000 1.323 172 H CB 0.214 30.112 29.762 0.227 0.000 1.381 172 H HN 0.610 nan 8.280 nan 0.000 0.498 173 L N 0.518 121.895 121.223 0.256 0.000 4.232 173 L HA -0.251 4.088 4.340 -0.001 0.000 0.415 173 L C -0.466 176.480 176.870 0.127 0.000 1.168 173 L CA 1.039 55.960 54.840 0.135 0.000 0.966 173 L CB -1.043 41.023 42.059 0.011 0.000 2.052 173 L HN 0.358 nan 8.230 nan 0.000 0.887 174 D N -0.497 120.077 120.400 0.291 0.000 3.484 174 D HA 0.216 4.855 4.640 -0.001 0.000 0.315 174 D C -0.079 176.315 176.300 0.157 0.000 1.516 174 D CA -0.327 53.782 54.000 0.182 0.000 0.755 174 D CB 0.428 41.249 40.800 0.035 0.000 1.306 174 D HN 0.000 nan 8.370 nan 0.000 0.615 175 I N 2.720 123.364 120.570 0.122 0.000 2.436 175 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 175 I C 0.674 176.650 176.117 -0.235 0.000 1.083 175 I CA 0.396 61.655 61.300 -0.067 0.000 1.372 175 I CB -0.059 37.970 38.000 0.047 0.000 1.408 175 I HN 0.185 nan 8.210 nan 0.000 0.516 176 K N 6.550 126.704 120.400 -0.409 0.000 2.509 176 K HA 0.586 4.906 4.320 -0.001 0.000 0.266 176 K C -2.789 173.558 176.600 -0.423 0.000 0.987 176 K CA -1.581 54.246 56.287 -0.765 0.000 0.868 176 K CB 1.372 33.578 32.500 -0.489 0.000 1.421 176 K HN -0.099 nan 8.250 nan 0.000 0.444 177 P HA -0.285 nan 4.420 nan 0.000 0.213 177 P C 0.893 178.237 177.300 0.074 0.000 1.170 177 P CA 1.625 64.786 63.100 0.101 0.000 0.902 177 P CB 0.025 31.788 31.700 0.105 0.000 0.789 178 E N -0.950 119.280 120.200 0.051 0.000 2.455 178 E HA -0.190 4.160 4.350 -0.001 0.000 0.202 178 E C 0.930 177.560 176.600 0.050 0.000 1.045 178 E CA 1.084 57.540 56.400 0.093 0.000 0.872 178 E CB -1.002 28.825 29.700 0.212 0.000 0.792 178 E HN 0.242 nan 8.360 nan 0.000 0.542 179 N N 0.376 119.033 118.700 -0.072 0.000 2.373 179 N HA 0.147 4.887 4.740 -0.001 0.000 0.181 179 N C 0.159 175.593 175.510 -0.127 0.000 1.082 179 N CA 0.245 53.213 53.050 -0.137 0.000 0.885 179 N CB 0.461 38.804 38.487 -0.240 0.000 0.977 179 N HN 0.221 nan 8.380 nan 0.000 0.462 180 I N 1.112 121.620 120.570 -0.104 0.000 2.336 180 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 180 I C -0.305 175.742 176.117 -0.117 0.000 0.991 180 I CA -0.193 61.037 61.300 -0.116 0.000 1.227 180 I CB 1.281 39.204 38.000 -0.129 0.000 1.366 180 I HN -0.068 nan 8.210 nan 0.000 0.466 181 M N 5.500 125.033 119.600 -0.113 0.000 2.446 181 M HA 0.443 4.922 4.480 -0.001 0.000 0.294 181 M C -1.099 175.120 176.300 -0.136 0.000 1.158 181 M CA -0.291 54.933 55.300 -0.127 0.000 0.899 181 M CB 2.187 34.722 32.600 -0.108 0.000 1.687 181 M HN 0.579 nan 8.290 nan 0.000 0.455 182 C N 2.725 121.926 119.300 -0.165 0.000 2.605 182 C HA 0.149 4.609 4.460 -0.001 0.000 0.404 182 C C 1.670 176.548 174.990 -0.187 0.000 1.284 182 C CA -0.355 58.565 59.018 -0.163 0.000 2.199 182 C CB 0.170 27.801 27.740 -0.183 0.000 2.647 182 C HN 0.949 nan 8.230 nan 0.000 0.604 183 E N 0.431 120.502 120.200 -0.215 0.000 2.051 183 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 183 E C 0.892 177.193 176.600 -0.498 0.000 0.991 183 E CA 1.561 57.740 56.400 -0.368 0.000 0.799 183 E CB 0.087 29.513 29.700 -0.456 0.000 0.748 183 E HN 0.914 nan 8.360 nan 0.000 0.449 184 T N -2.832 111.495 114.554 -0.379 0.000 2.901 184 T HA 0.275 4.625 4.350 -0.001 0.000 0.293 184 T C 0.466 175.069 174.700 -0.162 0.000 1.084 184 T CA -0.954 60.991 62.100 -0.258 0.000 1.008 184 T CB 2.235 70.972 68.868 -0.220 0.000 1.170 184 T HN -0.139 nan 8.240 nan 0.000 0.509 185 K N 0.165 120.508 120.400 -0.095 0.000 2.228 185 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 185 K C 0.880 177.418 176.600 -0.104 0.000 1.045 185 K CA 1.150 57.389 56.287 -0.081 0.000 0.931 185 K CB 0.023 32.508 32.500 -0.025 0.000 0.727 185 K HN 0.407 nan 8.250 nan 0.000 0.458 186 K N -0.646 119.694 120.400 -0.100 0.000 2.438 186 K HA 0.213 4.533 4.320 -0.001 0.000 0.205 186 K C -0.220 176.305 176.600 -0.125 0.000 1.033 186 K CA -0.015 56.208 56.287 -0.108 0.000 1.089 186 K CB 1.338 33.804 32.500 -0.056 0.000 0.857 186 K HN 0.083 nan 8.250 nan 0.000 0.522 187 A N 1.382 124.120 122.820 -0.137 0.000 2.304 187 A HA 0.278 4.598 4.320 -0.001 0.000 0.271 187 A C 0.963 178.480 177.584 -0.112 0.000 1.091 187 A CA -0.189 51.777 52.037 -0.118 0.000 0.812 187 A CB 0.418 19.336 19.000 -0.137 0.000 1.056 187 A HN 0.202 nan 8.150 nan 0.000 0.489 188 S N -0.281 115.381 115.700 -0.064 0.000 2.575 188 S HA 0.298 4.767 4.470 -0.001 0.000 0.237 188 S C 0.328 174.927 174.600 -0.002 0.000 0.975 188 S CA 0.275 58.462 58.200 -0.023 0.000 0.960 188 S CB -0.141 63.023 63.200 -0.060 0.000 0.822 188 S HN 0.670 nan 8.310 nan 0.000 0.472 189 S N 1.849 117.541 115.700 -0.013 0.000 2.456 189 S HA 0.680 5.149 4.470 -0.001 0.000 0.316 189 S C -0.167 174.421 174.600 -0.019 0.000 1.089 189 S CA -0.534 57.653 58.200 -0.022 0.000 1.101 189 S CB 0.890 64.060 63.200 -0.049 0.000 0.995 189 S HN 0.584 nan 8.310 nan 0.000 0.468 190 V N 2.594 122.514 119.914 0.009 0.000 3.166 190 V HA 0.802 4.922 4.120 -0.001 0.000 0.317 190 V C -0.814 175.269 176.094 -0.018 0.000 1.136 190 V CA -0.874 61.411 62.300 -0.024 0.000 1.035 190 V CB 1.651 33.454 31.823 -0.033 0.000 1.110 190 V HN 0.805 nan 8.190 nan 0.000 0.450 191 K N 1.031 121.417 120.400 -0.024 0.000 2.527 191 K HA 0.589 4.909 4.320 -0.001 0.000 0.260 191 K C -1.564 175.026 176.600 -0.017 0.000 0.937 191 K CA -0.697 55.598 56.287 0.014 0.000 0.826 191 K CB 2.745 35.278 32.500 0.056 0.000 1.359 191 K HN 0.673 nan 8.250 nan 0.000 0.434 192 I N 4.102 124.671 120.570 -0.002 0.000 2.396 192 I HA 0.104 4.273 4.170 -0.001 0.000 0.289 192 I C 1.282 177.300 176.117 -0.166 0.000 1.056 192 I CA -0.000 61.223 61.300 -0.127 0.000 1.365 192 I CB 0.382 38.293 38.000 -0.149 0.000 1.407 192 I HN 0.606 nan 8.210 nan 0.000 0.509 193 I N 1.198 121.658 120.570 -0.184 0.000 3.904 193 I HA 0.437 4.606 4.170 -0.001 0.000 0.333 193 I C -0.306 175.712 176.117 -0.166 0.000 1.361 193 I CA 0.091 61.325 61.300 -0.110 0.000 1.116 193 I CB 0.102 38.088 38.000 -0.023 0.000 1.028 193 I HN 0.433 nan 8.210 nan 0.000 0.398 194 D N 0.356 120.481 120.400 -0.458 0.000 2.837 194 D HA 0.439 5.079 4.640 -0.001 0.000 0.220 194 D C -1.174 174.701 176.300 -0.708 0.000 1.236 194 D CA -0.432 53.334 54.000 -0.390 0.000 0.838 194 D CB 1.518 42.172 40.800 -0.244 0.000 1.647 194 D HN 0.070 nan 8.370 nan 0.000 0.486 195 F N 1.779 121.713 119.950 -0.026 0.000 2.677 195 F HA 0.366 4.892 4.527 -0.001 0.000 0.388 195 F C 1.497 177.175 175.800 -0.203 0.000 1.400 195 F CA -0.686 57.212 58.000 -0.171 0.000 1.162 195 F CB 1.304 40.264 39.000 -0.066 0.000 1.135 195 F HN 0.497 nan 8.300 nan 0.000 0.516 196 G N 0.206 108.925 108.800 -0.134 0.000 2.422 196 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.218 196 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.218 196 G C 1.266 176.061 174.900 -0.175 0.000 1.140 196 G CA 0.633 45.638 45.100 -0.160 0.000 0.775 196 G HN 0.396 nan 8.290 nan 0.000 0.545 197 L N 0.566 121.671 121.223 -0.197 0.000 2.693 197 L HA 0.384 4.723 4.340 -0.001 0.000 0.235 197 L C 1.313 178.101 176.870 -0.136 0.000 1.127 197 L CA -0.444 54.293 54.840 -0.172 0.000 0.914 197 L CB 0.214 42.172 42.059 -0.169 0.000 1.193 197 L HN 0.166 nan 8.230 nan 0.000 0.502 198 A N 0.944 123.685 122.820 -0.133 0.000 2.491 198 A HA 0.442 4.762 4.320 -0.001 0.000 0.261 198 A C 0.142 177.731 177.584 0.008 0.000 1.101 198 A CA 0.458 52.463 52.037 -0.054 0.000 0.772 198 A CB -0.126 18.871 19.000 -0.005 0.000 1.043 198 A HN 0.226 nan 8.150 nan 0.000 0.501 199 T N 2.371 116.971 114.554 0.077 0.000 2.876 199 T HA 0.416 4.766 4.350 -0.001 0.000 0.289 199 T C -0.218 174.568 174.700 0.143 0.000 1.014 199 T CA -0.791 61.379 62.100 0.116 0.000 0.986 199 T CB 1.506 70.470 68.868 0.159 0.000 1.021 199 T HN 0.696 nan 8.240 nan 0.000 0.458 200 K N 1.818 122.269 120.400 0.085 0.000 2.350 200 K HA 0.311 4.630 4.320 -0.001 0.000 0.279 200 K C -0.317 176.240 176.600 -0.072 0.000 1.027 200 K CA -0.527 55.777 56.287 0.028 0.000 0.969 200 K CB 0.413 32.924 32.500 0.019 0.000 0.954 200 K HN 0.537 nan 8.250 nan 0.000 0.474 201 L N 5.408 126.450 121.223 -0.302 0.000 2.454 201 L HA 0.134 4.474 4.340 -0.001 0.000 0.284 201 L C -0.945 175.655 176.870 -0.450 0.000 1.139 201 L CA -0.016 54.298 54.840 -0.876 0.000 0.911 201 L CB -0.060 41.292 42.059 -1.177 0.000 1.262 201 L HN 0.617 nan 8.230 nan 0.000 0.453 202 N N 5.706 124.279 118.700 -0.212 0.000 2.491 202 N HA 0.294 5.034 4.740 -0.001 0.000 0.274 202 N C -1.959 173.615 175.510 0.106 0.000 1.023 202 N CA -1.334 51.699 53.050 -0.028 0.000 0.902 202 N CB 2.108 40.613 38.487 0.030 0.000 1.267 202 N HN 0.226 nan 8.380 nan 0.000 0.503 203 P HA -0.117 nan 4.420 nan 0.000 0.217 203 P C 0.350 177.742 177.300 0.153 0.000 1.151 203 P CA 1.240 64.418 63.100 0.129 0.000 0.849 203 P CB 0.419 32.149 31.700 0.051 0.000 0.787 204 D N -0.617 119.851 120.400 0.113 0.000 2.434 204 D HA 0.092 4.732 4.640 -0.001 0.000 0.232 204 D C -0.029 176.358 176.300 0.144 0.000 1.166 204 D CA 0.290 54.354 54.000 0.107 0.000 0.830 204 D CB -0.210 40.626 40.800 0.060 0.000 0.960 204 D HN 0.283 nan 8.370 nan 0.000 0.497 205 E N -0.097 120.215 120.200 0.186 0.000 2.367 205 E HA 0.303 4.653 4.350 -0.001 0.000 0.273 205 E C -0.560 176.078 176.600 0.063 0.000 0.903 205 E CA -0.886 55.594 56.400 0.132 0.000 0.764 205 E CB 2.553 32.311 29.700 0.098 0.000 1.252 205 E HN -0.025 nan 8.360 nan 0.000 0.446 206 I N 2.816 123.339 120.570 -0.079 0.000 2.416 206 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 206 I C -1.079 174.852 176.117 -0.311 0.000 1.051 206 I CA -0.273 60.819 61.300 -0.347 0.000 1.375 206 I CB 0.382 38.187 38.000 -0.326 0.000 1.407 206 I HN 0.250 nan 8.210 nan 0.000 0.516 207 V N 7.746 127.376 119.914 -0.473 0.000 2.547 207 V HA 0.440 4.560 4.120 -0.001 0.000 0.299 207 V C 0.127 175.962 176.094 -0.431 0.000 1.040 207 V CA -1.031 60.987 62.300 -0.470 0.000 0.913 207 V CB 1.547 32.885 31.823 -0.809 0.000 0.992 207 V HN 0.608 nan 8.190 nan 0.000 0.449 208 K N 3.516 123.721 120.400 -0.325 0.000 2.227 208 K HA 0.626 4.945 4.320 -0.001 0.000 0.280 208 K C -0.405 175.997 176.600 -0.330 0.000 1.041 208 K CA -0.222 55.886 56.287 -0.297 0.000 0.905 208 K CB 1.842 34.224 32.500 -0.196 0.000 1.068 208 K HN 0.706 nan 8.250 nan 0.000 0.470 209 V N -1.178 118.482 119.914 -0.422 0.000 3.074 209 V HA 0.756 4.876 4.120 -0.001 0.000 0.314 209 V C -0.185 175.750 176.094 -0.266 0.000 1.117 209 V CA -0.698 61.377 62.300 -0.375 0.000 1.014 209 V CB 2.048 33.580 31.823 -0.484 0.000 1.057 209 V HN 0.721 nan 8.190 nan 0.000 0.438 210 T N 0.206 114.689 114.554 -0.119 0.000 2.906 210 T HA 0.630 4.980 4.350 -0.001 0.000 0.295 210 T C 0.389 175.128 174.700 0.064 0.000 1.075 210 T CA 0.337 62.439 62.100 0.003 0.000 1.005 210 T CB 1.842 70.728 68.868 0.029 0.000 1.136 210 T HN 1.385 nan 8.240 nan 0.000 0.498 211 T N 0.248 114.870 114.554 0.113 0.000 3.132 211 T HA 0.428 4.777 4.350 -0.001 0.000 0.274 211 T C 1.886 176.645 174.700 0.098 0.000 1.011 211 T CA 0.377 62.542 62.100 0.109 0.000 0.899 211 T CB 0.022 68.957 68.868 0.112 0.000 1.089 211 T HN 0.618 nan 8.240 nan 0.000 0.543 212 A N 1.761 124.641 122.820 0.100 0.000 2.024 212 A HA 0.040 4.359 4.320 -0.001 0.000 0.220 212 A C 1.622 179.260 177.584 0.090 0.000 1.164 212 A CA 1.139 53.233 52.037 0.094 0.000 0.643 212 A CB -0.768 18.308 19.000 0.126 0.000 0.806 212 A HN 0.492 nan 8.150 nan 0.000 0.451 213 T N 0.276 114.896 114.554 0.109 0.000 3.375 213 T HA 0.508 4.858 4.350 -0.001 0.000 0.363 213 T C 1.281 176.095 174.700 0.191 0.000 1.837 213 T CA 0.208 62.394 62.100 0.144 0.000 1.445 213 T CB 0.729 69.675 68.868 0.131 0.000 1.089 213 T HN 0.479 nan 8.240 nan 0.000 0.722 214 A N 2.124 125.030 122.820 0.144 0.000 1.940 214 A HA -0.243 4.077 4.320 -0.001 0.000 0.221 214 A C 2.084 179.772 177.584 0.173 0.000 1.190 214 A CA 1.892 54.007 52.037 0.130 0.000 0.647 214 A CB -0.411 18.646 19.000 0.095 0.000 0.821 214 A HN 0.712 nan 8.150 nan 0.000 0.457 215 E N -1.968 118.362 120.200 0.216 0.000 2.209 215 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 215 E C 1.087 177.818 176.600 0.219 0.000 0.993 215 E CA 1.242 57.779 56.400 0.229 0.000 0.819 215 E CB -0.198 29.636 29.700 0.224 0.000 0.745 215 E HN 0.754 nan 8.360 nan 0.000 0.477 216 F N -0.107 119.951 119.950 0.180 0.000 2.704 216 F HA 0.300 4.826 4.527 -0.001 0.000 0.304 216 F C 0.765 176.731 175.800 0.277 0.000 1.094 216 F CA -0.396 57.741 58.000 0.229 0.000 1.275 216 F CB 0.502 39.604 39.000 0.170 0.000 1.073 216 F HN -0.193 nan 8.300 nan 0.000 0.586 217 A N 1.393 124.395 122.820 0.303 0.000 2.491 217 A HA 0.536 4.855 4.320 -0.001 0.000 0.261 217 A C 0.653 178.182 177.584 -0.092 0.000 1.101 217 A CA 0.005 52.119 52.037 0.129 0.000 0.772 217 A CB -0.533 18.506 19.000 0.065 0.000 1.043 217 A HN 0.241 nan 8.150 nan 0.000 0.501 218 A N 5.298 127.940 122.820 -0.297 0.000 2.425 218 A HA 0.500 4.820 4.320 -0.001 0.000 0.242 218 A C -0.578 176.558 177.584 -0.747 0.000 1.077 218 A CA -0.799 50.611 52.037 -1.046 0.000 0.781 218 A CB -0.080 18.560 19.000 -0.601 0.000 1.020 218 A HN 0.694 nan 8.150 nan 0.000 0.494 219 P HA -0.204 nan 4.420 nan 0.000 0.217 219 P C 0.703 177.838 177.300 -0.276 0.000 1.148 219 P CA 1.581 64.365 63.100 -0.526 0.000 0.828 219 P CB 0.164 31.541 31.700 -0.537 0.000 0.783 220 E N 0.379 120.442 120.200 -0.229 0.000 2.065 220 E HA -0.182 4.168 4.350 -0.001 0.000 0.201 220 E C 2.208 178.794 176.600 -0.024 0.000 1.016 220 E CA 1.293 57.647 56.400 -0.075 0.000 0.818 220 E CB -1.127 28.570 29.700 -0.005 0.000 0.749 220 E HN 0.323 nan 8.360 nan 0.000 0.453 221 I N 0.132 120.679 120.570 -0.038 0.000 2.264 221 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 221 I C 2.052 178.241 176.117 0.120 0.000 1.111 221 I CA 0.828 62.175 61.300 0.080 0.000 1.382 221 I CB -0.325 37.690 38.000 0.024 0.000 1.060 221 I HN 0.022 nan 8.210 nan 0.000 0.418 222 V N 0.271 120.174 119.914 -0.019 0.000 2.346 222 V HA -0.198 3.922 4.120 -0.001 0.000 0.244 222 V C 1.688 177.737 176.094 -0.075 0.000 1.037 222 V CA 1.692 63.959 62.300 -0.055 0.000 1.029 222 V CB -0.528 31.239 31.823 -0.095 0.000 0.663 222 V HN 0.352 nan 8.190 nan 0.000 0.454 223 D N 0.008 120.367 120.400 -0.069 0.000 2.349 223 D HA 0.039 4.679 4.640 -0.001 0.000 0.224 223 D C 0.584 176.863 176.300 -0.035 0.000 1.029 223 D CA 0.088 54.052 54.000 -0.060 0.000 0.879 223 D CB -0.113 40.650 40.800 -0.062 0.000 0.906 223 D HN 0.375 nan 8.370 nan 0.000 0.528 224 R N 1.137 121.635 120.500 -0.003 0.000 3.205 224 R HA -0.173 4.167 4.340 -0.001 0.000 0.249 224 R C -0.410 175.934 176.300 0.074 0.000 0.937 224 R CA 0.643 56.779 56.100 0.059 0.000 0.641 224 R CB -1.879 28.393 30.300 -0.047 0.000 1.114 224 R HN 0.383 nan 8.270 nan 0.000 0.451 225 E N 0.897 121.139 120.200 0.071 0.000 2.281 225 E HA 0.463 4.812 4.350 -0.001 0.000 0.262 225 E C -2.187 174.463 176.600 0.083 0.000 0.933 225 E CA -2.261 54.178 56.400 0.064 0.000 0.809 225 E CB 1.609 31.329 29.700 0.034 0.000 1.242 225 E HN 0.012 nan 8.360 nan 0.000 0.418 226 P HA 0.002 nan 4.420 nan 0.000 0.272 226 P C -0.291 177.059 177.300 0.084 0.000 1.223 226 P CA -0.162 62.995 63.100 0.094 0.000 0.784 226 P CB 0.700 32.474 31.700 0.123 0.000 0.923 227 V N -0.977 118.916 119.914 -0.035 0.000 2.975 227 V HA 1.005 5.125 4.120 -0.001 0.000 0.318 227 V C 0.169 176.138 176.094 -0.209 0.000 1.077 227 V CA -0.206 62.008 62.300 -0.143 0.000 1.000 227 V CB 1.182 32.872 31.823 -0.222 0.000 1.066 227 V HN 0.895 nan 8.190 nan 0.000 0.452 228 G N 0.069 108.510 108.800 -0.598 0.000 2.650 228 G HA2 0.447 4.407 3.960 -0.001 0.000 0.310 228 G HA3 0.447 4.407 3.960 -0.001 0.000 0.310 228 G C -0.568 173.935 174.900 -0.662 0.000 1.270 228 G CA -0.346 44.315 45.100 -0.732 0.000 0.810 228 G HN 0.514 nan 8.290 nan 0.000 0.493 229 F N 0.374 120.064 119.950 -0.434 0.000 2.250 229 F HA -0.010 4.516 4.527 -0.000 0.000 0.301 229 F C 2.462 178.202 175.800 -0.100 0.000 1.077 229 F CA 1.530 59.287 58.000 -0.404 0.000 1.348 229 F CB -0.723 37.938 39.000 -0.565 0.000 1.040 229 F HN 0.510 nan 8.300 nan 0.000 0.509 230 Y N -2.126 118.301 120.300 0.211 0.000 2.632 230 Y HA 0.105 4.655 4.550 -0.001 0.000 0.301 230 Y C 1.798 177.831 175.900 0.221 0.000 1.172 230 Y CA 0.542 58.771 58.100 0.215 0.000 1.328 230 Y CB -2.028 36.528 38.460 0.161 0.000 1.016 230 Y HN -0.116 nan 8.280 nan 0.000 0.529 231 T N -0.195 114.423 114.554 0.107 0.000 3.014 231 T HA -0.083 4.267 4.350 -0.001 0.000 0.263 231 T C 1.076 175.947 174.700 0.284 0.000 1.078 231 T CA 1.231 63.434 62.100 0.171 0.000 1.135 231 T CB -0.132 68.736 68.868 0.001 0.000 0.895 231 T HN 0.350 nan 8.240 nan 0.000 0.480 232 D N 1.150 121.737 120.400 0.312 0.000 2.123 232 D HA 0.022 4.662 4.640 -0.001 0.000 0.200 232 D C 2.008 178.519 176.300 0.352 0.000 0.976 232 D CA 0.751 54.966 54.000 0.357 0.000 0.831 232 D CB -0.158 40.912 40.800 0.450 0.000 0.974 232 D HN 0.180 nan 8.370 nan 0.000 0.469 233 M N -0.303 119.519 119.600 0.371 0.000 2.213 233 M HA -0.127 4.353 4.480 -0.001 0.000 0.263 233 M C 2.020 178.498 176.300 0.296 0.000 1.062 233 M CA 0.766 56.252 55.300 0.310 0.000 1.105 233 M CB -1.168 31.613 32.600 0.303 0.000 1.385 233 M HN 0.331 nan 8.290 nan 0.000 0.417 234 W N 1.155 122.555 121.300 0.167 0.000 2.381 234 W HA -0.126 4.534 4.660 -0.000 0.000 0.301 234 W C 2.120 178.711 176.519 0.119 0.000 1.205 234 W CA 2.033 59.446 57.345 0.114 0.000 1.285 234 W CB -0.402 29.123 29.460 0.108 0.000 1.133 234 W HN 0.250 nan 8.180 nan 0.000 0.521 235 A N 1.266 124.352 122.820 0.444 0.000 1.883 235 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 235 A C 1.927 179.697 177.584 0.311 0.000 1.186 235 A CA 2.029 54.324 52.037 0.429 0.000 0.624 235 A CB -1.131 18.146 19.000 0.461 0.000 0.822 235 A HN 0.239 nan 8.150 nan 0.000 0.444 236 I N -0.034 120.694 120.570 0.263 0.000 2.361 236 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 236 I C 2.571 178.815 176.117 0.211 0.000 1.133 236 I CA 1.478 62.929 61.300 0.252 0.000 1.413 236 I CB -1.799 36.349 38.000 0.247 0.000 1.073 236 I HN 0.387 nan 8.210 nan 0.000 0.424 237 G N 0.471 109.300 108.800 0.049 0.000 2.402 237 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.216 237 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.216 237 G C 1.817 176.615 174.900 -0.170 0.000 1.162 237 G CA 0.749 45.793 45.100 -0.093 0.000 0.777 237 G HN 0.266 nan 8.290 nan 0.000 0.539 238 V N 0.780 120.506 119.914 -0.313 0.000 2.343 238 V HA -0.129 3.991 4.120 -0.001 0.000 0.247 238 V C 2.682 178.695 176.094 -0.133 0.000 1.051 238 V CA 1.547 63.593 62.300 -0.423 0.000 1.036 238 V CB -0.505 30.860 31.823 -0.763 0.000 0.654 238 V HN 0.335 nan 8.190 nan 0.000 0.451 239 L N 1.521 122.827 121.223 0.137 0.000 2.013 239 L HA -0.113 4.227 4.340 -0.001 0.000 0.212 239 L C 2.377 179.474 176.870 0.378 0.000 1.073 239 L CA 2.569 57.663 54.840 0.423 0.000 0.753 239 L CB -1.304 41.034 42.059 0.466 0.000 0.890 239 L HN 0.292 nan 8.230 nan 0.000 0.432 240 G N -2.191 106.815 108.800 0.344 0.000 2.432 240 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.219 240 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.219 240 G C 1.551 176.675 174.900 0.374 0.000 1.135 240 G CA 0.954 46.293 45.100 0.399 0.000 0.767 240 G HN 0.534 nan 8.290 nan 0.000 0.550 241 Y N 1.117 121.525 120.300 0.179 0.000 2.163 241 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 241 Y C 2.854 178.908 175.900 0.257 0.000 1.136 241 Y CA 1.568 59.802 58.100 0.222 0.000 1.147 241 Y CB -0.193 38.241 38.460 -0.044 0.000 0.987 241 Y HN 0.042 nan 8.280 nan 0.000 0.509 242 V N 0.388 120.569 119.914 0.446 0.000 2.295 242 V HA -0.319 3.800 4.120 -0.001 0.000 0.246 242 V C 2.426 178.822 176.094 0.504 0.000 1.049 242 V CA 1.931 64.473 62.300 0.402 0.000 1.024 242 V CB -0.872 31.147 31.823 0.326 0.000 0.648 242 V HN 0.424 nan 8.190 nan 0.000 0.447 243 L N -0.789 120.760 121.223 0.543 0.000 2.265 243 L HA -0.131 4.209 4.340 -0.001 0.000 0.215 243 L C 2.109 179.201 176.870 0.370 0.000 1.117 243 L CA 1.280 56.404 54.840 0.473 0.000 0.782 243 L CB -0.220 42.005 42.059 0.277 0.000 0.914 243 L HN 0.345 nan 8.230 nan 0.000 0.441 244 L N -1.724 119.632 121.223 0.222 0.000 2.585 244 L HA 0.023 4.362 4.340 -0.001 0.000 0.226 244 L C 1.700 178.399 176.870 -0.285 0.000 1.113 244 L CA 0.625 55.456 54.840 -0.016 0.000 0.876 244 L CB 0.192 42.203 42.059 -0.081 0.000 1.072 244 L HN 0.326 nan 8.230 nan 0.000 0.468 245 S N -3.578 112.023 115.700 -0.165 0.000 2.456 245 S HA 0.196 4.666 4.470 -0.001 0.000 0.282 245 S C 1.248 175.739 174.600 -0.182 0.000 1.057 245 S CA 0.427 58.450 58.200 -0.295 0.000 1.321 245 S CB 0.958 63.887 63.200 -0.451 0.000 1.117 245 S HN 0.239 nan 8.310 nan 0.000 0.584 246 G N 1.545 110.342 108.800 -0.006 0.000 2.143 246 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.249 246 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.249 246 G C -0.243 174.685 174.900 0.046 0.000 0.981 246 G CA 0.453 45.550 45.100 -0.005 0.000 0.665 246 G HN 0.651 nan 8.290 nan 0.000 0.528 247 L N 1.423 122.721 121.223 0.126 0.000 2.362 247 L HA 0.619 4.959 4.340 -0.001 0.000 0.275 247 L C 0.426 177.443 176.870 0.246 0.000 0.998 247 L CA -0.843 54.104 54.840 0.178 0.000 0.820 247 L CB 2.223 44.418 42.059 0.226 0.000 1.270 247 L HN 0.215 nan 8.230 nan 0.000 0.415 248 S N 1.903 117.659 115.700 0.093 0.000 2.489 248 S HA 0.275 4.744 4.470 -0.001 0.000 0.277 248 S C -1.658 172.819 174.600 -0.204 0.000 1.230 248 S CA -1.171 57.003 58.200 -0.043 0.000 1.053 248 S CB 0.976 64.167 63.200 -0.014 0.000 0.955 248 S HN 0.525 nan 8.310 nan 0.000 0.488 249 P HA -0.016 nan 4.420 nan 0.000 0.228 249 P C -0.044 176.679 177.300 -0.963 0.000 1.151 249 P CA 0.914 63.369 63.100 -1.075 0.000 0.770 249 P CB -0.106 30.366 31.700 -2.046 0.000 0.786 250 F N -0.920 118.936 119.950 -0.158 0.000 2.746 250 F HA 0.425 4.952 4.527 -0.000 0.000 0.320 250 F C 1.409 177.206 175.800 -0.005 0.000 1.097 250 F CA -0.933 57.042 58.000 -0.042 0.000 1.195 250 F CB -0.599 38.399 39.000 -0.003 0.000 1.056 250 F HN -0.176 nan 8.300 nan 0.000 0.562 251 A N 0.930 123.807 122.820 0.095 0.000 2.520 251 A HA 0.515 4.835 4.320 -0.001 0.000 0.235 251 A C 0.796 178.428 177.584 0.081 0.000 1.065 251 A CA 0.884 52.974 52.037 0.089 0.000 0.764 251 A CB -0.378 18.658 19.000 0.060 0.000 1.002 251 A HN 0.408 nan 8.150 nan 0.000 0.502 252 G N -0.700 108.145 108.800 0.074 0.000 2.949 252 G HA2 0.501 4.461 3.960 -0.001 0.000 0.285 252 G HA3 0.501 4.461 3.960 -0.001 0.000 0.285 252 G C 0.257 175.186 174.900 0.048 0.000 1.395 252 G CA -0.190 44.946 45.100 0.061 0.000 0.901 252 G HN 0.589 nan 8.290 nan 0.000 0.519 253 E N -0.300 119.923 120.200 0.040 0.000 2.058 253 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 253 E C 0.261 176.879 176.600 0.031 0.000 0.997 253 E CA 1.782 58.201 56.400 0.032 0.000 0.801 253 E CB -0.159 29.557 29.700 0.026 0.000 0.746 253 E HN 0.699 nan 8.360 nan 0.000 0.450 254 D N -1.186 119.232 120.400 0.031 0.000 2.423 254 D HA 0.175 4.814 4.640 -0.001 0.000 0.235 254 D C -0.393 175.928 176.300 0.036 0.000 1.011 254 D CA -0.669 53.347 54.000 0.028 0.000 0.963 254 D CB 1.139 41.951 40.800 0.020 0.000 1.349 254 D HN -0.345 nan 8.370 nan 0.000 0.508 255 D N -0.488 119.932 120.400 0.034 0.000 2.263 255 D HA -0.097 4.543 4.640 -0.001 0.000 0.208 255 D C 1.528 177.851 176.300 0.038 0.000 0.971 255 D CA 0.539 54.564 54.000 0.043 0.000 0.867 255 D CB 0.090 40.914 40.800 0.040 0.000 0.929 255 D HN 0.238 nan 8.370 nan 0.000 0.492 256 L N 0.650 121.889 121.223 0.026 0.000 2.109 256 L HA -0.039 4.301 4.340 -0.001 0.000 0.207 256 L C 1.844 178.727 176.870 0.022 0.000 1.086 256 L CA 1.682 56.533 54.840 0.018 0.000 0.760 256 L CB -0.323 41.742 42.059 0.009 0.000 0.910 256 L HN -0.052 nan 8.230 nan 0.000 0.437 257 E N -1.830 118.388 120.200 0.030 0.000 2.285 257 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 257 E C 1.712 178.345 176.600 0.054 0.000 0.997 257 E CA 0.952 57.373 56.400 0.036 0.000 0.845 257 E CB 0.158 29.880 29.700 0.036 0.000 0.782 257 E HN 0.454 nan 8.360 nan 0.000 0.491 258 T N 0.833 115.426 114.554 0.064 0.000 2.821 258 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 258 T C 1.723 176.467 174.700 0.072 0.000 1.046 258 T CA 0.794 62.951 62.100 0.096 0.000 1.139 258 T CB -0.046 68.884 68.868 0.104 0.000 0.871 258 T HN 0.157 nan 8.240 nan 0.000 0.454 259 L N 0.895 122.140 121.223 0.037 0.000 2.027 259 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 259 L C 2.968 179.829 176.870 -0.014 0.000 1.074 259 L CA 0.966 55.805 54.840 -0.001 0.000 0.745 259 L CB -0.586 41.471 42.059 -0.003 0.000 0.898 259 L HN 0.155 nan 8.230 nan 0.000 0.433 260 Q N -0.002 119.801 119.800 0.006 0.000 2.181 260 Q HA -0.169 4.171 4.340 -0.001 0.000 0.205 260 Q C 1.922 177.937 176.000 0.024 0.000 0.980 260 Q CA 1.284 57.091 55.803 0.006 0.000 0.862 260 Q CB -0.647 28.099 28.738 0.014 0.000 0.905 260 Q HN 0.538 nan 8.270 nan 0.000 0.429 261 N N -0.039 118.698 118.700 0.062 0.000 2.270 261 N HA -0.066 4.674 4.740 -0.001 0.000 0.181 261 N C 1.894 177.468 175.510 0.107 0.000 1.016 261 N CA 0.717 53.846 53.050 0.132 0.000 0.870 261 N CB -0.090 38.526 38.487 0.215 0.000 0.979 261 N HN 0.065 nan 8.380 nan 0.000 0.431 262 V N 1.503 121.374 119.914 -0.072 0.000 2.427 262 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 262 V C 2.439 178.393 176.094 -0.233 0.000 1.051 262 V CA 1.220 63.279 62.300 -0.400 0.000 1.048 262 V CB -0.409 31.170 31.823 -0.407 0.000 0.666 262 V HN 0.278 nan 8.190 nan 0.000 0.456 263 K N 0.361 120.685 120.400 -0.126 0.000 2.032 263 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 263 K C 2.352 178.927 176.600 -0.041 0.000 1.048 263 K CA 1.453 57.684 56.287 -0.093 0.000 0.927 263 K CB -0.111 32.352 32.500 -0.061 0.000 0.712 263 K HN 0.313 nan 8.250 nan 0.000 0.441 264 R N -0.154 120.351 120.500 0.008 0.000 2.237 264 R HA -0.072 4.268 4.340 -0.001 0.000 0.219 264 R C 1.298 177.656 176.300 0.096 0.000 1.080 264 R CA 0.738 56.865 56.100 0.045 0.000 0.995 264 R CB -1.158 29.178 30.300 0.061 0.000 0.875 264 R HN 0.458 nan 8.270 nan 0.000 0.462 265 C N 3.581 122.969 119.300 0.147 0.000 4.114 265 C HA -0.139 4.320 4.460 -0.001 0.000 0.300 265 C C -0.470 174.749 174.990 0.382 0.000 1.423 265 C CA 0.292 59.516 59.018 0.343 0.000 2.034 265 C CB -2.376 25.541 27.740 0.294 0.000 1.299 265 C HN 0.559 nan 8.230 nan 0.000 0.727 266 D N 2.042 122.647 120.400 0.341 0.000 2.412 266 D HA 0.583 5.223 4.640 -0.001 0.000 0.224 266 D C -0.040 176.405 176.300 0.241 0.000 1.093 266 D CA -0.143 53.961 54.000 0.173 0.000 0.850 266 D CB 0.346 41.200 40.800 0.091 0.000 1.046 266 D HN 0.777 nan 8.370 nan 0.000 0.507 267 W N 0.644 121.907 121.300 -0.063 0.000 3.107 267 W HA 0.684 5.343 4.660 -0.001 0.000 0.331 267 W C -1.255 175.080 176.519 -0.306 0.000 1.204 267 W CA -0.938 56.226 57.345 -0.302 0.000 1.184 267 W CB 1.102 30.171 29.460 -0.651 0.000 1.421 267 W HN 0.186 nan 8.180 nan 0.000 0.544 268 E N 0.926 121.102 120.200 -0.040 0.000 2.390 268 E HA 0.375 4.725 4.350 -0.001 0.000 0.277 268 E C -1.656 174.978 176.600 0.056 0.000 0.939 268 E CA -1.058 55.238 56.400 -0.173 0.000 0.769 268 E CB 2.744 32.376 29.700 -0.113 0.000 1.251 268 E HN 0.157 nan 8.360 nan 0.000 0.450 269 F N 1.659 121.644 119.950 0.059 0.000 2.504 269 F HA 0.053 4.580 4.527 -0.000 0.000 0.369 269 F C 0.863 176.683 175.800 0.032 0.000 1.082 269 F CA -0.311 57.614 58.000 -0.124 0.000 1.216 269 F CB 0.143 38.945 39.000 -0.330 0.000 1.108 269 F HN 0.377 nan 8.300 nan 0.000 0.554 270 D N 3.927 124.565 120.400 0.397 0.000 2.451 270 D HA -0.059 4.581 4.640 -0.001 0.000 0.254 270 D C 1.406 177.884 176.300 0.297 0.000 1.204 270 D CA 0.171 54.374 54.000 0.338 0.000 0.896 270 D CB 0.695 41.713 40.800 0.362 0.000 1.136 270 D HN 0.589 nan 8.370 nan 0.000 0.499 271 E N 3.589 123.897 120.200 0.179 0.000 2.086 271 E HA -0.295 4.054 4.350 -0.001 0.000 0.200 271 E C 0.678 177.339 176.600 0.103 0.000 1.012 271 E CA 1.453 57.929 56.400 0.127 0.000 0.812 271 E CB -0.253 29.495 29.700 0.080 0.000 0.743 271 E HN 0.628 nan 8.360 nan 0.000 0.453 272 D N 1.677 122.125 120.400 0.081 0.000 2.075 272 D HA -0.047 4.593 4.640 -0.001 0.000 0.196 272 D C 2.091 178.392 176.300 0.002 0.000 0.985 272 D CA 1.808 55.829 54.000 0.035 0.000 0.834 272 D CB -0.433 40.379 40.800 0.020 0.000 0.987 272 D HN 0.334 nan 8.370 nan 0.000 0.452 273 A N 0.086 122.899 122.820 -0.012 0.000 2.070 273 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 273 A C 1.689 179.073 177.584 -0.332 0.000 1.159 273 A CA 0.955 52.892 52.037 -0.166 0.000 0.656 273 A CB -0.680 18.189 19.000 -0.218 0.000 0.800 273 A HN 0.146 nan 8.150 nan 0.000 0.453 274 F N 0.053 119.942 119.950 -0.101 0.000 2.695 274 F HA 0.028 4.555 4.527 -0.001 0.000 0.303 274 F C 2.451 178.163 175.800 -0.145 0.000 1.091 274 F CA 0.594 58.495 58.000 -0.164 0.000 1.300 274 F CB 0.121 38.988 39.000 -0.221 0.000 1.071 274 F HN 0.297 nan 8.300 nan 0.000 0.578 275 S N -0.252 115.457 115.700 0.016 0.000 2.365 275 S HA -0.241 4.229 4.470 -0.001 0.000 0.225 275 S C 2.062 176.642 174.600 -0.033 0.000 1.039 275 S CA 1.630 59.827 58.200 -0.004 0.000 1.033 275 S CB -1.078 62.119 63.200 -0.005 0.000 0.887 275 S HN 0.371 nan 8.310 nan 0.000 0.447 276 S N 0.582 116.247 115.700 -0.058 0.000 2.603 276 S HA 0.273 4.742 4.470 -0.001 0.000 0.220 276 S C 0.459 175.016 174.600 -0.072 0.000 0.967 276 S CA -0.347 57.816 58.200 -0.061 0.000 0.920 276 S CB -0.539 62.623 63.200 -0.064 0.000 0.773 276 S HN 0.319 nan 8.310 nan 0.000 0.529 277 V N 3.718 123.577 119.914 -0.091 0.000 2.583 277 V HA 0.361 4.481 4.120 -0.001 0.000 0.287 277 V C 0.884 176.924 176.094 -0.090 0.000 1.051 277 V CA -0.550 61.694 62.300 -0.094 0.000 1.010 277 V CB 1.074 32.831 31.823 -0.110 0.000 0.988 277 V HN 0.625 nan 8.190 nan 0.000 0.478 278 S N 4.836 120.486 115.700 -0.084 0.000 2.568 278 S HA 0.131 4.601 4.470 -0.001 0.000 0.282 278 S C -1.763 172.756 174.600 -0.134 0.000 1.338 278 S CA -0.614 57.532 58.200 -0.088 0.000 1.045 278 S CB 0.648 63.802 63.200 -0.076 0.000 0.873 278 S HN 0.585 nan 8.310 nan 0.000 0.516 279 P HA -0.030 nan 4.420 nan 0.000 0.220 279 P C 0.939 178.193 177.300 -0.076 0.000 1.148 279 P CA 0.992 64.042 63.100 -0.083 0.000 0.803 279 P CB 0.028 31.710 31.700 -0.029 0.000 0.782 280 E N -0.638 119.526 120.200 -0.061 0.000 2.204 280 E HA -0.085 4.265 4.350 -0.001 0.000 0.194 280 E C 1.994 178.454 176.600 -0.234 0.000 0.989 280 E CA 1.209 57.613 56.400 0.008 0.000 0.824 280 E CB -0.825 28.931 29.700 0.095 0.000 0.756 280 E HN 0.180 nan 8.360 nan 0.000 0.477 281 A N 0.813 123.288 122.820 -0.575 0.000 1.903 281 A HA -0.103 4.217 4.320 -0.001 0.000 0.213 281 A C 1.827 179.045 177.584 -0.610 0.000 1.185 281 A CA 1.010 52.329 52.037 -1.198 0.000 0.628 281 A CB -0.110 18.323 19.000 -0.945 0.000 0.830 281 A HN 0.047 nan 8.150 nan 0.000 0.446 282 K N -0.299 119.866 120.400 -0.392 0.000 2.097 282 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 282 K C 1.719 178.382 176.600 0.104 0.000 1.049 282 K CA 1.647 57.746 56.287 -0.312 0.000 0.933 282 K CB -0.211 31.997 32.500 -0.487 0.000 0.717 282 K HN 0.537 nan 8.250 nan 0.000 0.442 283 D N 0.226 120.659 120.400 0.055 0.000 2.097 283 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 283 D C 1.662 178.049 176.300 0.146 0.000 0.984 283 D CA 0.852 54.954 54.000 0.171 0.000 0.826 283 D CB -0.053 40.893 40.800 0.244 0.000 0.973 283 D HN 0.112 nan 8.370 nan 0.000 0.460 284 F N 0.746 120.570 119.950 -0.211 0.000 2.091 284 F HA -0.141 4.385 4.527 -0.000 0.000 0.299 284 F C 1.944 177.643 175.800 -0.168 0.000 1.103 284 F CA 1.485 59.232 58.000 -0.422 0.000 1.228 284 F CB -0.179 38.508 39.000 -0.520 0.000 0.984 284 F HN 0.026 nan 8.300 nan 0.000 0.477 285 I N -0.150 120.485 120.570 0.109 0.000 2.353 285 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 285 I C 2.379 178.505 176.117 0.015 0.000 1.119 285 I CA 1.234 62.567 61.300 0.054 0.000 1.417 285 I CB -0.518 37.568 38.000 0.143 0.000 1.078 285 I HN 0.062 nan 8.210 nan 0.000 0.421 286 K N 0.979 121.520 120.400 0.234 0.000 2.103 286 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 286 K C 1.724 178.437 176.600 0.188 0.000 1.048 286 K CA 1.302 57.797 56.287 0.346 0.000 0.930 286 K CB 0.009 32.703 32.500 0.324 0.000 0.716 286 K HN 0.203 nan 8.250 nan 0.000 0.444 287 N N 0.173 118.919 118.700 0.075 0.000 2.461 287 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 287 N C 0.963 176.454 175.510 -0.031 0.000 1.134 287 N CA 0.479 53.548 53.050 0.032 0.000 0.878 287 N CB 0.390 38.894 38.487 0.028 0.000 0.972 287 N HN 0.250 nan 8.380 nan 0.000 0.456 288 L N -0.515 120.655 121.223 -0.089 0.000 2.547 288 L HA 0.227 4.567 4.340 -0.001 0.000 0.218 288 L C 0.866 177.680 176.870 -0.092 0.000 1.048 288 L CA 0.292 55.061 54.840 -0.117 0.000 0.859 288 L CB 0.244 42.157 42.059 -0.243 0.000 1.128 288 L HN -0.003 nan 8.230 nan 0.000 0.483 289 L N 1.406 122.495 121.223 -0.224 0.000 2.955 289 L HA 0.134 4.473 4.340 -0.001 0.000 0.238 289 L C -0.063 176.989 176.870 0.303 0.000 1.359 289 L CA -0.112 54.473 54.840 -0.424 0.000 1.214 289 L CB -0.346 41.129 42.059 -0.975 0.000 1.600 289 L HN 0.213 nan 8.230 nan 0.000 0.442 290 Q N 0.768 120.797 119.800 0.381 0.000 2.243 290 Q HA 0.092 4.432 4.340 -0.001 0.000 0.252 290 Q C 0.850 177.102 176.000 0.420 0.000 0.909 290 Q CA -0.028 55.988 55.803 0.355 0.000 0.922 290 Q CB 2.345 31.203 28.738 0.201 0.000 1.215 290 Q HN 0.210 nan 8.270 nan 0.000 0.427 291 K N 2.321 122.895 120.400 0.291 0.000 2.097 291 K HA -0.109 4.211 4.320 -0.001 0.000 0.205 291 K C -0.399 176.213 176.600 0.020 0.000 1.050 291 K CA 1.064 57.425 56.287 0.124 0.000 0.938 291 K CB 0.360 32.903 32.500 0.072 0.000 0.718 291 K HN 0.559 nan 8.250 nan 0.000 0.442 292 E N 1.399 121.616 120.200 0.028 0.000 2.166 292 E HA 0.021 4.371 4.350 -0.001 0.000 0.279 292 E C -2.076 174.476 176.600 -0.079 0.000 1.095 292 E CA -1.709 54.669 56.400 -0.036 0.000 0.888 292 E CB 1.238 30.927 29.700 -0.018 0.000 1.041 292 E HN 0.139 nan 8.360 nan 0.000 0.414 293 P HA -0.245 nan 4.420 nan 0.000 0.216 293 P C 1.115 178.168 177.300 -0.411 0.000 1.154 293 P CA 1.218 64.017 63.100 -0.501 0.000 0.865 293 P CB 0.215 31.271 31.700 -1.073 0.000 0.789 294 R N -0.323 120.016 120.500 -0.268 0.000 2.276 294 R HA 0.002 4.342 4.340 -0.001 0.000 0.203 294 R C 1.343 177.623 176.300 -0.033 0.000 1.017 294 R CA 0.814 56.839 56.100 -0.126 0.000 1.010 294 R CB -0.051 30.201 30.300 -0.080 0.000 0.900 294 R HN 0.144 nan 8.270 nan 0.000 0.469 295 K N -0.157 120.231 120.400 -0.020 0.000 2.417 295 K HA 0.081 4.401 4.320 -0.001 0.000 0.196 295 K C -0.051 176.582 176.600 0.055 0.000 1.023 295 K CA 0.095 56.397 56.287 0.026 0.000 1.122 295 K CB 0.488 33.007 32.500 0.033 0.000 0.850 295 K HN -0.006 nan 8.250 nan 0.000 0.521 296 R N 0.882 121.419 120.500 0.062 0.000 2.486 296 R HA 0.336 4.675 4.340 -0.001 0.000 0.286 296 R C -0.281 176.073 176.300 0.089 0.000 0.999 296 R CA -0.642 55.513 56.100 0.092 0.000 0.993 296 R CB 1.066 31.461 30.300 0.158 0.000 1.084 296 R HN -0.022 nan 8.270 nan 0.000 0.487 297 L N 1.759 123.013 121.223 0.052 0.000 2.439 297 L HA 0.153 4.493 4.340 -0.001 0.000 0.269 297 L C 1.173 178.114 176.870 0.119 0.000 1.179 297 L CA -0.163 54.713 54.840 0.060 0.000 0.828 297 L CB 0.566 42.608 42.059 -0.029 0.000 1.106 297 L HN 0.762 nan 8.230 nan 0.000 0.467 298 T N -1.491 113.158 114.554 0.158 0.000 2.824 298 T HA 0.249 4.599 4.350 -0.001 0.000 0.277 298 T C 1.350 176.169 174.700 0.198 0.000 0.975 298 T CA -0.394 61.834 62.100 0.215 0.000 0.966 298 T CB 1.285 70.286 68.868 0.222 0.000 1.054 298 T HN 0.389 nan 8.240 nan 0.000 0.533 299 V N -0.844 119.197 119.914 0.212 0.000 2.407 299 V HA -0.123 3.997 4.120 -0.001 0.000 0.248 299 V C 2.373 178.488 176.094 0.035 0.000 1.055 299 V CA 1.772 64.126 62.300 0.091 0.000 1.049 299 V CB -1.827 29.966 31.823 -0.050 0.000 0.662 299 V HN 0.954 nan 8.190 nan 0.000 0.455 300 H N 0.483 119.610 119.070 0.096 0.000 2.423 300 H HA -0.056 4.499 4.556 -0.001 0.000 0.297 300 H C 2.143 177.538 175.328 0.111 0.000 1.075 300 H CA 1.938 58.037 56.048 0.085 0.000 1.342 300 H CB -0.182 29.617 29.762 0.061 0.000 1.395 300 H HN 0.435 nan 8.280 nan 0.000 0.530 301 D N -0.265 120.274 120.400 0.232 0.000 2.137 301 D HA -0.016 4.624 4.640 -0.001 0.000 0.202 301 D C 2.241 178.682 176.300 0.235 0.000 0.970 301 D CA 1.071 55.193 54.000 0.204 0.000 0.837 301 D CB -0.342 40.560 40.800 0.169 0.000 0.981 301 D HN 0.363 nan 8.370 nan 0.000 0.475 302 A N 0.357 123.301 122.820 0.206 0.000 1.978 302 A HA -0.139 4.181 4.320 -0.001 0.000 0.220 302 A C 2.161 180.004 177.584 0.431 0.000 1.170 302 A CA 1.018 53.234 52.037 0.299 0.000 0.636 302 A CB -0.708 18.437 19.000 0.241 0.000 0.810 302 A HN 0.268 nan 8.150 nan 0.000 0.448 303 L N -1.134 120.244 121.223 0.258 0.000 2.418 303 L HA 0.005 4.345 4.340 -0.001 0.000 0.218 303 L C 2.343 179.329 176.870 0.193 0.000 1.125 303 L CA 0.807 55.761 54.840 0.189 0.000 0.835 303 L CB -0.155 41.953 42.059 0.081 0.000 0.953 303 L HN 0.422 nan 8.230 nan 0.000 0.454 304 E N -0.794 119.540 120.200 0.224 0.000 2.472 304 E HA -0.072 4.278 4.350 -0.001 0.000 0.196 304 E C 0.435 177.170 176.600 0.224 0.000 1.033 304 E CA -0.142 56.368 56.400 0.185 0.000 0.886 304 E CB 0.365 30.156 29.700 0.151 0.000 0.944 304 E HN 0.360 nan 8.360 nan 0.000 0.492 305 H N 1.313 120.521 119.070 0.230 0.000 2.897 305 H HA 0.002 4.558 4.556 -0.001 0.000 0.347 305 H C -1.741 173.753 175.328 0.276 0.000 1.068 305 H CA -1.023 55.197 56.048 0.286 0.000 1.426 305 H CB 1.477 31.517 29.762 0.463 0.000 1.410 305 H HN -0.074 nan 8.280 nan 0.000 0.597 306 P HA -0.184 nan 4.420 nan 0.000 0.217 306 P C 1.321 178.939 177.300 0.529 0.000 1.148 306 P CA 1.218 64.475 63.100 0.261 0.000 0.828 306 P CB -0.113 31.672 31.700 0.142 0.000 0.783 307 W N 0.118 121.686 121.300 0.447 0.000 2.358 307 W HA -0.106 4.554 4.660 -0.001 0.000 0.303 307 W C 1.718 178.334 176.519 0.161 0.000 1.208 307 W CA 1.510 58.980 57.345 0.208 0.000 1.274 307 W CB -0.781 28.709 29.460 0.051 0.000 1.138 307 W HN -0.161 nan 8.180 nan 0.000 0.515 308 L N -0.283 121.043 121.223 0.171 0.000 2.554 308 L HA 0.099 4.439 4.340 -0.001 0.000 0.225 308 L C 2.151 179.035 176.870 0.023 0.000 1.104 308 L CA 0.576 55.376 54.840 -0.066 0.000 0.866 308 L CB -0.467 41.556 42.059 -0.061 0.000 1.047 308 L HN -0.122 nan 8.230 nan 0.000 0.468 309 K N 0.465 120.935 120.400 0.117 0.000 2.287 309 K HA 0.132 4.452 4.320 -0.001 0.000 0.199 309 K C 1.069 177.671 176.600 0.005 0.000 1.061 309 K CA 0.199 56.524 56.287 0.063 0.000 0.976 309 K CB 0.417 32.972 32.500 0.093 0.000 0.898 309 K HN 0.203 nan 8.250 nan 0.000 0.492 310 G N 1.139 109.947 108.800 0.013 0.000 2.467 310 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.257 310 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.257 310 G C -0.904 173.720 174.900 -0.460 0.000 1.227 310 G CA -0.410 44.576 45.100 -0.190 0.000 0.835 310 G HN 0.234 nan 8.290 nan 0.000 0.556 311 D N -0.116 120.032 120.400 -0.420 0.000 2.458 311 D HA 0.032 4.672 4.640 -0.001 0.000 0.243 311 D C -0.189 175.771 176.300 -0.567 0.000 1.146 311 D CA 0.256 54.050 54.000 -0.344 0.000 0.877 311 D CB 0.389 41.072 40.800 -0.195 0.000 1.176 311 D HN 0.424 nan 8.370 nan 0.000 0.461 312 H N 1.488 120.531 119.070 -0.045 0.000 3.043 312 H HA 0.021 4.577 4.556 -0.001 0.000 0.244 312 H C 1.468 176.766 175.328 -0.050 0.000 1.199 312 H CA 0.052 56.082 56.048 -0.030 0.000 0.956 312 H CB 0.198 29.948 29.762 -0.020 0.000 2.305 312 H HN 0.405 nan 8.280 nan 0.000 0.665 313 S N 0.861 116.566 115.700 0.009 0.000 2.440 313 S HA -0.168 4.301 4.470 -0.001 0.000 0.238 313 S C 1.545 176.139 174.600 -0.009 0.000 1.010 313 S CA 1.141 59.328 58.200 -0.022 0.000 0.972 313 S CB -0.252 62.921 63.200 -0.044 0.000 0.774 313 S HN 0.536 nan 8.310 nan 0.000 0.501 314 N N 1.393 120.103 118.700 0.016 0.000 2.501 314 N HA 0.015 4.755 4.740 -0.001 0.000 0.195 314 N C -0.032 175.491 175.510 0.022 0.000 1.213 314 N CA 0.096 53.155 53.050 0.015 0.000 0.864 314 N CB -0.294 38.207 38.487 0.023 0.000 0.999 314 N HN 0.455 nan 8.380 nan 0.000 0.454 315 L N 1.649 122.887 121.223 0.026 0.000 2.494 315 L HA 0.247 4.586 4.340 -0.001 0.000 0.251 315 L C 1.000 177.862 176.870 -0.013 0.000 1.119 315 L CA -0.385 54.465 54.840 0.016 0.000 1.026 315 L CB 0.901 42.982 42.059 0.037 0.000 1.370 315 L HN 0.082 nan 8.230 nan 0.000 0.426 316 T N -4.459 110.080 114.554 -0.025 0.000 3.086 316 T HA 0.098 4.448 4.350 -0.001 0.000 0.250 316 T C 0.863 175.534 174.700 -0.049 0.000 1.074 316 T CA -0.356 61.715 62.100 -0.048 0.000 0.988 316 T CB 0.013 68.849 68.868 -0.053 0.000 0.988 316 T HN 0.266 nan 8.240 nan 0.000 0.530 317 S N 2.714 118.392 115.700 -0.036 0.000 2.596 317 S HA 0.086 4.555 4.470 -0.001 0.000 0.298 317 S C 0.414 174.988 174.600 -0.043 0.000 1.255 317 S CA -0.382 57.795 58.200 -0.037 0.000 1.083 317 S CB 0.197 63.377 63.200 -0.034 0.000 0.837 317 S HN 0.533 nan 8.310 nan 0.000 0.499 318 R N 2.967 123.442 120.500 -0.043 0.000 2.537 318 R HA 0.105 4.445 4.340 -0.001 0.000 0.280 318 R C -0.465 175.820 176.300 -0.025 0.000 1.058 318 R CA -0.112 55.964 56.100 -0.040 0.000 1.057 318 R CB 0.155 30.433 30.300 -0.037 0.000 0.973 318 R HN 0.455 nan 8.270 nan 0.000 0.438 319 I N 7.563 128.134 120.570 0.002 0.000 2.306 319 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 319 I C -2.004 174.147 176.117 0.057 0.000 1.036 319 I CA -3.021 58.290 61.300 0.018 0.000 1.221 319 I CB 0.852 38.906 38.000 0.091 0.000 1.385 319 I HN 0.499 nan 8.210 nan 0.000 0.472 320 P HA 0.053 nan 4.420 nan 0.000 0.264 320 P C 0.916 178.262 177.300 0.076 0.000 1.179 320 P CA 0.350 63.464 63.100 0.025 0.000 0.763 320 P CB 0.620 32.308 31.700 -0.019 0.000 0.806 321 S N 1.535 117.315 115.700 0.132 0.000 2.419 321 S HA -0.168 4.302 4.470 -0.001 0.000 0.235 321 S C 1.951 176.648 174.600 0.163 0.000 1.019 321 S CA 1.640 59.975 58.200 0.224 0.000 0.982 321 S CB -0.759 62.543 63.200 0.169 0.000 0.789 321 S HN 0.722 nan 8.310 nan 0.000 0.490 322 S N 2.260 117.996 115.700 0.059 0.000 2.400 322 S HA -0.147 4.323 4.470 -0.001 0.000 0.232 322 S C 1.878 176.450 174.600 -0.047 0.000 1.025 322 S CA 0.653 58.864 58.200 0.019 0.000 0.993 322 S CB -0.367 62.833 63.200 0.001 0.000 0.808 322 S HN 0.324 nan 8.310 nan 0.000 0.478 323 R N 0.567 120.960 120.500 -0.177 0.000 2.103 323 R HA -0.074 4.266 4.340 -0.001 0.000 0.242 323 R C 1.240 177.313 176.300 -0.378 0.000 1.142 323 R CA 1.528 57.407 56.100 -0.369 0.000 0.960 323 R CB -1.005 28.899 30.300 -0.661 0.000 0.858 323 R HN 0.663 nan 8.270 nan 0.000 0.439 324 Y N 0.514 120.860 120.300 0.077 0.000 2.470 324 Y HA 0.072 4.621 4.550 -0.001 0.000 0.302 324 Y C 1.550 177.492 175.900 0.069 0.000 1.194 324 Y CA -0.362 57.796 58.100 0.097 0.000 1.271 324 Y CB -0.542 38.020 38.460 0.170 0.000 1.092 324 Y HN 0.008 nan 8.280 nan 0.000 0.513 325 N N 0.621 119.389 118.700 0.113 0.000 2.080 325 N HA -0.133 4.607 4.740 -0.001 0.000 0.189 325 N C 1.804 177.360 175.510 0.076 0.000 1.036 325 N CA 1.228 54.333 53.050 0.092 0.000 0.846 325 N CB 0.068 38.589 38.487 0.056 0.000 1.015 325 N HN 0.019 nan 8.380 nan 0.000 0.423 326 K N 0.656 121.088 120.400 0.053 0.000 2.148 326 K HA 0.016 4.336 4.320 -0.001 0.000 0.204 326 K C 1.991 178.618 176.600 0.045 0.000 1.050 326 K CA 0.724 57.038 56.287 0.044 0.000 0.942 326 K CB -0.454 32.066 32.500 0.033 0.000 0.724 326 K HN 0.414 nan 8.250 nan 0.000 0.446 327 I N -0.335 120.260 120.570 0.041 0.000 2.286 327 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 327 I C 2.360 178.486 176.117 0.016 0.000 1.104 327 I CA 0.964 62.263 61.300 -0.002 0.000 1.397 327 I CB -0.423 37.506 38.000 -0.117 0.000 1.072 327 I HN -0.043 nan 8.210 nan 0.000 0.417 328 R N 0.651 121.191 120.500 0.067 0.000 2.120 328 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 328 R C 2.414 178.765 176.300 0.085 0.000 1.123 328 R CA 1.499 57.656 56.100 0.094 0.000 0.975 328 R CB -0.303 30.076 30.300 0.131 0.000 0.866 328 R HN 0.506 nan 8.270 nan 0.000 0.446 329 Q N 0.588 120.432 119.800 0.073 0.000 2.049 329 Q HA -0.126 4.214 4.340 -0.001 0.000 0.198 329 Q C 2.016 178.055 176.000 0.064 0.000 0.971 329 Q CA 1.256 57.099 55.803 0.066 0.000 0.833 329 Q CB 0.163 28.934 28.738 0.055 0.000 0.896 329 Q HN 0.112 nan 8.270 nan 0.000 0.434 330 K N 0.406 120.839 120.400 0.056 0.000 2.009 330 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 330 K C 1.988 178.628 176.600 0.066 0.000 1.049 330 K CA 1.541 57.859 56.287 0.052 0.000 0.929 330 K CB -0.218 32.311 32.500 0.047 0.000 0.714 330 K HN 0.245 nan 8.250 nan 0.000 0.440 331 I N 1.003 121.626 120.570 0.088 0.000 2.286 331 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 331 I C 2.118 178.374 176.117 0.232 0.000 1.115 331 I CA 1.443 62.835 61.300 0.154 0.000 1.392 331 I CB -0.107 37.985 38.000 0.154 0.000 1.065 331 I HN 0.109 nan 8.210 nan 0.000 0.418 332 K N 0.412 120.918 120.400 0.176 0.000 2.228 332 K HA -0.090 4.229 4.320 -0.001 0.000 0.202 332 K C 1.885 178.586 176.600 0.168 0.000 1.051 332 K CA 0.879 57.281 56.287 0.192 0.000 0.960 332 K CB -0.029 32.547 32.500 0.128 0.000 0.743 332 K HN 0.343 nan 8.250 nan 0.000 0.458 333 E N 0.923 121.186 120.200 0.105 0.000 2.208 333 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 333 E C 1.807 178.422 176.600 0.025 0.000 0.988 333 E CA 0.665 57.103 56.400 0.063 0.000 0.828 333 E CB 0.158 29.883 29.700 0.041 0.000 0.763 333 E HN 0.174 nan 8.360 nan 0.000 0.478 334 K N 0.311 120.694 120.400 -0.028 0.000 2.147 334 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 334 K C 0.572 176.992 176.600 -0.299 0.000 1.049 334 K CA 1.146 57.295 56.287 -0.229 0.000 0.936 334 K CB 0.115 32.363 32.500 -0.419 0.000 0.722 334 K HN 0.147 nan 8.250 nan 0.000 0.446 335 Y N -0.753 119.639 120.300 0.155 0.000 2.681 335 Y HA 0.353 4.902 4.550 -0.001 0.000 0.267 335 Y C 1.212 177.227 175.900 0.193 0.000 1.166 335 Y CA -0.167 58.066 58.100 0.221 0.000 1.209 335 Y CB 0.483 39.055 38.460 0.187 0.000 1.161 335 Y HN 0.065 nan 8.280 nan 0.000 0.534 336 A N -0.427 122.511 122.820 0.197 0.000 2.248 336 A HA -0.133 4.187 4.320 -0.001 0.000 0.210 336 A C 1.086 178.692 177.584 0.038 0.000 1.174 336 A CA 1.603 53.707 52.037 0.111 0.000 0.750 336 A CB -0.503 18.532 19.000 0.059 0.000 0.780 336 A HN 0.470 nan 8.150 nan 0.000 0.478 337 D N -2.373 118.024 120.400 -0.005 0.000 2.350 337 D HA 0.130 4.770 4.640 -0.001 0.000 0.213 337 D C -0.112 175.888 176.300 -0.501 0.000 1.031 337 D CA 0.297 54.128 54.000 -0.281 0.000 0.861 337 D CB 0.156 40.709 40.800 -0.412 0.000 0.926 337 D HN 0.666 nan 8.370 nan 0.000 0.520 338 W N 1.402 122.737 121.300 0.059 0.000 2.706 338 W HA 0.414 5.073 4.660 -0.001 0.000 0.346 338 W C -2.085 174.450 176.519 0.028 0.000 1.071 338 W CA -2.312 55.057 57.345 0.040 0.000 1.206 338 W CB 0.316 29.807 29.460 0.051 0.000 1.413 338 W HN -0.320 nan 8.180 nan 0.000 0.542 339 P HA 0.191 nan 4.420 nan 0.000 0.269 339 P C -0.369 176.997 177.300 0.111 0.000 1.209 339 P CA -0.102 63.068 63.100 0.117 0.000 0.776 339 P CB 0.500 32.254 31.700 0.090 0.000 0.876 340 A N 4.648 127.511 122.820 0.073 0.000 2.498 340 A HA 0.367 4.686 4.320 -0.001 0.000 0.239 340 A C -1.607 175.986 177.584 0.014 0.000 1.068 340 A CA -0.632 51.433 52.037 0.047 0.000 0.766 340 A CB -1.154 17.870 19.000 0.040 0.000 1.003 340 A HN 0.499 nan 8.150 nan 0.000 0.497 341 P HA 0.550 nan 4.420 nan 0.000 0.290 341 P C -1.343 175.915 177.300 -0.070 0.000 1.283 341 P CA -0.508 62.553 63.100 -0.066 0.000 0.869 341 P CB 1.654 33.280 31.700 -0.124 0.000 1.100 342 Q N 2.155 121.901 119.800 -0.090 0.000 2.275 342 Q HA 0.413 4.753 4.340 -0.001 0.000 0.258 342 Q C -2.727 173.095 176.000 -0.297 0.000 0.960 342 Q CA -1.740 53.999 55.803 -0.106 0.000 0.801 342 Q CB 2.106 30.863 28.738 0.031 0.000 1.302 342 Q HN 0.257 nan 8.270 nan 0.000 0.433 343 P HA 0.184 nan 4.420 nan 0.000 0.289 343 P C -0.081 177.075 177.300 -0.239 0.000 1.299 343 P CA 0.021 62.918 63.100 -0.337 0.000 0.766 343 P CB 0.634 32.081 31.700 -0.421 0.000 1.226 344 A N 0.229 122.935 122.820 -0.190 0.000 1.958 344 A HA -0.225 4.094 4.320 -0.001 0.000 0.221 344 A C 2.218 179.675 177.584 -0.211 0.000 1.178 344 A CA 1.913 53.845 52.037 -0.175 0.000 0.642 344 A CB -1.858 17.055 19.000 -0.146 0.000 0.816 344 A HN 0.582 nan 8.150 nan 0.000 0.453 345 I N -0.242 120.182 120.570 -0.243 0.000 2.657 345 I HA -0.191 3.978 4.170 -0.001 0.000 0.261 345 I C 2.143 178.125 176.117 -0.224 0.000 1.212 345 I CA 1.020 62.180 61.300 -0.234 0.000 1.453 345 I CB -0.213 37.617 38.000 -0.283 0.000 1.092 345 I HN 0.349 nan 8.210 nan 0.000 0.452 346 G N 0.260 108.927 108.800 -0.222 0.000 2.498 346 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 346 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 346 G C 1.615 176.354 174.900 -0.268 0.000 1.119 346 G CA 0.599 45.578 45.100 -0.202 0.000 0.766 346 G HN 0.323 nan 8.290 nan 0.000 0.552 347 R N 1.251 121.547 120.500 -0.340 0.000 2.127 347 R HA -0.067 4.273 4.340 -0.001 0.000 0.238 347 R C 2.499 178.322 176.300 -0.796 0.000 1.134 347 R CA 1.406 57.190 56.100 -0.526 0.000 0.975 347 R CB -0.674 29.299 30.300 -0.545 0.000 0.865 347 R HN 0.551 nan 8.270 nan 0.000 0.447 348 I N -1.824 118.352 120.570 -0.656 0.000 2.953 348 I HA -0.083 4.087 4.170 -0.001 0.000 0.271 348 I C 1.739 177.596 176.117 -0.433 0.000 1.286 348 I CA 1.413 62.319 61.300 -0.657 0.000 1.449 348 I CB -0.482 37.388 38.000 -0.216 0.000 1.086 348 I HN 0.143 nan 8.210 nan 0.000 0.483 349 A N 1.517 124.119 122.820 -0.363 0.000 2.067 349 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 349 A C 1.867 179.323 177.584 -0.214 0.000 1.158 349 A CA 1.404 53.310 52.037 -0.219 0.000 0.661 349 A CB -0.612 18.264 19.000 -0.207 0.000 0.801 349 A HN 0.557 nan 8.150 nan 0.000 0.452 350 N N -0.927 117.554 118.700 -0.365 0.000 2.336 350 N HA 0.145 4.884 4.740 -0.001 0.000 0.189 350 N C -0.959 174.737 175.510 0.310 0.000 1.113 350 N CA 0.252 53.228 53.050 -0.123 0.000 0.858 350 N CB 0.099 38.467 38.487 -0.198 0.000 0.970 350 N HN 0.276 nan 8.380 nan 0.000 0.471 351 F N -0.128 119.832 119.950 0.017 0.000 2.443 351 F HA 0.587 5.114 4.527 -0.001 0.000 0.335 351 F C 0.640 176.272 175.800 -0.279 0.000 1.104 351 F CA -1.703 56.232 58.000 -0.108 0.000 1.013 351 F CB 1.565 40.499 39.000 -0.110 0.000 1.136 351 F HN -0.381 nan 8.300 nan 0.000 0.470 352 S N -0.231 115.268 115.700 -0.335 0.000 2.586 352 S HA 0.319 4.788 4.470 -0.001 0.000 0.277 352 S C 0.329 174.606 174.600 -0.539 0.000 1.131 352 S CA -0.080 57.787 58.200 -0.554 0.000 0.848 352 S CB 1.025 63.578 63.200 -1.078 0.000 1.091 352 S HN 0.611 nan 8.310 nan 0.000 0.453 353 S N 2.454 117.927 115.700 -0.378 0.000 2.453 353 S HA 0.041 4.511 4.470 -0.001 0.000 0.231 353 S C 1.685 176.029 174.600 -0.426 0.000 1.005 353 S CA 0.456 58.461 58.200 -0.325 0.000 0.949 353 S CB -0.625 62.450 63.200 -0.208 0.000 0.774 353 S HN 0.671 nan 8.310 nan 0.000 0.510 354 L N 1.986 122.919 121.223 -0.483 0.000 2.642 354 L HA -0.049 4.290 4.340 -0.001 0.000 0.236 354 L C 2.695 179.340 176.870 -0.376 0.000 1.169 354 L CA 0.896 55.502 54.840 -0.390 0.000 0.851 354 L CB -0.679 41.254 42.059 -0.209 0.000 0.968 354 L HN 0.549 nan 8.230 nan 0.000 0.453 355 R N -0.088 120.080 120.500 -0.553 0.000 2.275 355 R HA -0.067 4.272 4.340 -0.001 0.000 0.199 355 R C 1.700 177.888 176.300 -0.187 0.000 0.989 355 R CA 0.376 56.236 56.100 -0.398 0.000 1.016 355 R CB -0.196 29.644 30.300 -0.766 0.000 0.918 355 R HN 0.233 nan 8.270 nan 0.000 0.473 356 K N 0.679 120.899 120.400 -0.300 0.000 2.209 356 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 356 K C 0.556 177.115 176.600 -0.068 0.000 1.048 356 K CA 1.369 57.512 56.287 -0.241 0.000 0.940 356 K CB -0.076 32.184 32.500 -0.401 0.000 0.729 356 K HN 0.553 nan 8.250 nan 0.000 0.451 357 H N -0.700 118.390 119.070 0.033 0.000 2.568 357 H HA 0.239 4.795 4.556 -0.001 0.000 0.302 357 H C -0.195 175.203 175.328 0.117 0.000 1.065 357 H CA -0.243 55.842 56.048 0.061 0.000 1.140 357 H CB 0.389 30.183 29.762 0.053 0.000 1.474 357 H HN -0.108 nan 8.280 nan 0.000 0.545 358 R N 1.362 122.012 120.500 0.249 0.000 2.627 358 R HA 0.086 4.426 4.340 -0.001 0.000 0.251 358 R C -2.141 174.322 176.300 0.272 0.000 1.524 358 R CA -1.192 55.080 56.100 0.286 0.000 1.606 358 R CB 0.863 31.418 30.300 0.425 0.000 1.396 358 R HN 0.222 nan 8.270 nan 0.000 0.724 359 P HA -0.232 nan 4.420 nan 0.000 0.216 359 P C 0.486 177.860 177.300 0.123 0.000 1.150 359 P CA 1.396 64.585 63.100 0.148 0.000 0.837 359 P CB 0.534 32.301 31.700 0.111 0.000 0.786 360 Q N 0.590 120.448 119.800 0.098 0.000 2.002 360 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 360 Q C 2.447 178.461 176.000 0.023 0.000 0.988 360 Q CA 1.766 57.602 55.803 0.055 0.000 0.843 360 Q CB -0.944 27.820 28.738 0.044 0.000 0.908 360 Q HN 0.382 nan 8.270 nan 0.000 0.420 361 E N -0.481 119.725 120.200 0.011 0.000 2.152 361 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 361 E C 0.671 177.051 176.600 -0.366 0.000 0.983 361 E CA 0.742 57.037 56.400 -0.176 0.000 0.818 361 E CB 0.159 29.725 29.700 -0.222 0.000 0.758 361 E HN 0.461 nan 8.360 nan 0.000 0.467 362 Y N 0.439 120.795 120.300 0.093 0.000 2.524 362 Y HA 0.223 4.773 4.550 -0.001 0.000 0.266 362 Y C -0.066 175.874 175.900 0.066 0.000 1.180 362 Y CA -0.032 58.121 58.100 0.088 0.000 1.244 362 Y CB 0.464 38.989 38.460 0.108 0.000 1.125 362 Y HN -0.032 nan 8.280 nan 0.000 0.524 363 Q N 0.538 120.417 119.800 0.131 0.000 2.451 363 Q HA -0.201 4.139 4.340 -0.001 0.000 0.305 363 Q C -0.715 175.376 176.000 0.151 0.000 1.345 363 Q CA 0.294 56.168 55.803 0.118 0.000 0.854 363 Q CB -1.402 27.391 28.738 0.091 0.000 1.162 363 Q HN 0.333 nan 8.270 nan 0.000 0.440 364 I N 1.082 121.742 120.570 0.150 0.000 2.428 364 I HA 0.473 4.642 4.170 -0.001 0.000 0.296 364 I C 0.208 176.415 176.117 0.151 0.000 0.985 364 I CA -0.466 60.895 61.300 0.101 0.000 1.260 364 I CB 0.929 38.971 38.000 0.071 0.000 1.389 364 I HN 0.228 nan 8.210 nan 0.000 0.484 365 Y N 3.366 123.650 120.300 -0.027 0.000 2.625 365 Y HA 0.514 5.064 4.550 -0.001 0.000 0.338 365 Y C -1.130 174.715 175.900 -0.092 0.000 1.123 365 Y CA -1.299 56.774 58.100 -0.045 0.000 1.046 365 Y CB 0.921 39.358 38.460 -0.038 0.000 1.299 365 Y HN 0.479 nan 8.280 nan 0.000 0.464 366 D N 1.661 122.045 120.400 -0.027 0.000 2.313 366 D HA 0.440 5.079 4.640 -0.001 0.000 0.247 366 D C -0.594 175.525 176.300 -0.302 0.000 1.094 366 D CA 0.194 54.062 54.000 -0.220 0.000 0.925 366 D CB 1.974 42.684 40.800 -0.150 0.000 1.188 366 D HN 0.578 nan 8.370 nan 0.000 0.430 367 S N 0.144 115.537 115.700 -0.512 0.000 2.727 367 S HA 0.591 5.061 4.470 -0.001 0.000 0.278 367 S C -2.016 172.149 174.600 -0.725 0.000 1.186 367 S CA -0.582 57.346 58.200 -0.454 0.000 0.836 367 S CB 0.635 63.583 63.200 -0.420 0.000 1.186 367 S HN 0.404 nan 8.310 nan 0.000 0.499 368 Y N -0.325 119.840 120.300 -0.225 0.000 2.615 368 Y HA 0.655 5.205 4.550 -0.001 0.000 0.341 368 Y C -0.917 174.843 175.900 -0.234 0.000 1.089 368 Y CA -0.827 57.144 58.100 -0.215 0.000 1.049 368 Y CB 0.839 39.259 38.460 -0.066 0.000 1.296 368 Y HN 0.551 nan 8.280 nan 0.000 0.470 369 F N 0.942 120.929 119.950 0.060 0.000 2.379 369 F HA 0.191 4.718 4.527 -0.001 0.000 0.332 369 F C 0.628 176.424 175.800 -0.007 0.000 1.096 369 F CA -0.882 57.084 58.000 -0.056 0.000 1.105 369 F CB 0.595 39.518 39.000 -0.128 0.000 1.189 369 F HN 0.385 nan 8.300 nan 0.000 0.515 370 D N 2.920 123.435 120.400 0.191 0.000 2.417 370 D HA -0.002 4.638 4.640 -0.001 0.000 0.250 370 D C 1.169 177.518 176.300 0.083 0.000 1.166 370 D CA -0.066 54.011 54.000 0.129 0.000 0.881 370 D CB 0.829 41.727 40.800 0.164 0.000 1.164 370 D HN 0.484 nan 8.370 nan 0.000 0.467 371 R N 3.351 123.886 120.500 0.059 0.000 2.154 371 R HA -0.184 4.155 4.340 -0.001 0.000 0.248 371 R C 1.684 177.996 176.300 0.020 0.000 1.155 371 R CA 0.756 56.875 56.100 0.031 0.000 0.979 371 R CB -0.233 30.077 30.300 0.018 0.000 0.869 371 R HN 0.508 nan 8.270 nan 0.000 0.452 372 K N 1.391 121.813 120.400 0.037 0.000 2.585 372 K HA -0.074 4.246 4.320 -0.001 0.000 0.194 372 K C -0.245 176.382 176.600 0.045 0.000 1.037 372 K CA 0.547 56.859 56.287 0.043 0.000 0.964 372 K CB 0.207 32.743 32.500 0.060 0.000 0.787 372 K HN 0.082 nan 8.250 nan 0.000 0.488 373 E N 0.745 120.950 120.200 0.008 0.000 2.081 373 E HA 0.256 4.605 4.350 -0.001 0.000 0.281 373 E C -0.742 175.876 176.600 0.031 0.000 0.986 373 E CA -0.164 56.245 56.400 0.015 0.000 0.796 373 E CB 1.570 31.189 29.700 -0.136 0.000 1.085 373 E HN 0.242 nan 8.360 nan 0.000 0.398 374 A N 0.000 122.862 122.820 0.069 0.000 2.254 374 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 374 A CA 0.000 52.067 52.037 0.050 0.000 0.836 374 A CB 0.000 19.013 19.000 0.022 0.000 0.831 374 A HN 0.000 nan 8.150 nan 0.000 0.486