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 1hsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.032 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 T N -2.464 112.065 114.554 -0.040 0.000 3.028 2 T HA 0.570 5.024 4.350 0.174 0.000 0.262 2 T C 0.811 175.472 174.700 -0.064 0.000 0.916 2 T CA 0.532 62.588 62.100 -0.073 0.000 0.873 2 T CB -0.191 68.601 68.868 -0.126 0.000 1.232 2 T HN 1.667 nan 8.240 nan 0.000 0.529 3 A N 1.058 123.854 122.820 -0.041 0.000 2.546 3 A HA 0.534 4.958 4.320 0.174 0.000 0.243 3 A C 1.797 179.360 177.584 -0.036 0.000 1.063 3 A CA 0.588 52.605 52.037 -0.034 0.000 0.757 3 A CB -1.120 17.867 19.000 -0.023 0.000 0.991 3 A HN 1.676 nan 8.150 nan 0.000 0.503 4 G N 1.769 110.546 108.800 -0.038 0.000 2.212 4 G HA2 -0.256 3.809 3.960 0.174 0.000 0.266 4 G HA3 -0.256 3.809 3.960 0.174 0.000 0.266 4 G C 0.247 175.125 174.900 -0.037 0.000 0.978 4 G CA 1.044 46.123 45.100 -0.036 0.000 0.632 4 G HN 0.906 nan 8.290 nan 0.000 0.537 5 K N -0.194 120.178 120.400 -0.046 0.000 2.221 5 K HA 0.687 5.111 4.320 0.174 0.000 0.243 5 K C 0.270 176.835 176.600 -0.057 0.000 0.968 5 K CA -1.032 55.227 56.287 -0.046 0.000 0.846 5 K CB 2.652 35.124 32.500 -0.048 0.000 1.141 5 K HN 0.012 nan 8.250 nan 0.000 0.434 6 V N 2.561 122.448 119.914 -0.045 0.000 2.740 6 V HA 0.074 4.299 4.120 0.174 0.000 0.303 6 V C 0.294 176.347 176.094 -0.069 0.000 1.054 6 V CA 0.117 62.392 62.300 -0.042 0.000 1.106 6 V CB 0.307 32.119 31.823 -0.018 0.000 0.957 6 V HN 0.548 nan 8.190 nan 0.000 0.486 7 I N 4.855 125.372 120.570 -0.088 0.000 2.412 7 I HA 0.396 4.671 4.170 0.174 0.000 0.296 7 I C 0.082 176.162 176.117 -0.062 0.000 0.987 7 I CA -0.557 60.652 61.300 -0.152 0.000 1.180 7 I CB 1.473 39.265 38.000 -0.347 0.000 1.340 7 I HN 0.547 nan 8.210 nan 0.000 0.455 8 K N 6.106 126.479 120.400 -0.046 0.000 2.235 8 K HA 0.617 5.042 4.320 0.174 0.000 0.266 8 K C -0.960 175.668 176.600 0.047 0.000 0.980 8 K CA -0.493 55.806 56.287 0.020 0.000 0.849 8 K CB 1.558 34.071 32.500 0.023 0.000 1.098 8 K HN 0.775 nan 8.250 nan 0.000 0.445 9 C N -0.100 119.261 119.300 0.103 0.000 3.293 9 C HA 0.533 5.097 4.460 0.174 0.000 0.362 9 C C -1.571 173.520 174.990 0.169 0.000 1.539 9 C CA -1.296 57.818 59.018 0.161 0.000 1.201 9 C CB 1.235 29.131 27.740 0.261 0.000 1.770 9 C HN 0.511 nan 8.230 nan 0.000 0.440 10 K N 1.028 121.553 120.400 0.208 0.000 2.110 10 K HA 0.849 5.273 4.320 0.174 0.000 0.263 10 K C -0.140 176.639 176.600 0.299 0.000 0.975 10 K CA 0.302 56.735 56.287 0.243 0.000 0.895 10 K CB 1.622 34.296 32.500 0.290 0.000 1.060 10 K HN 1.312 nan 8.250 nan 0.000 0.448 11 A N 0.683 123.677 122.820 0.291 0.000 2.594 11 A HA 0.673 5.097 4.320 0.174 0.000 0.295 11 A C -1.419 176.333 177.584 0.281 0.000 1.071 11 A CA -0.697 51.525 52.037 0.309 0.000 0.685 11 A CB 1.519 20.539 19.000 0.033 0.000 1.285 11 A HN 0.572 nan 8.150 nan 0.000 0.405 12 A N 1.174 124.222 122.820 0.380 0.000 2.279 12 A HA 0.588 5.012 4.320 0.174 0.000 0.306 12 A C -0.371 177.289 177.584 0.127 0.000 1.300 12 A CA -0.237 51.872 52.037 0.119 0.000 0.925 12 A CB -0.247 18.666 19.000 -0.145 0.000 1.152 12 A HN 1.232 nan 8.150 nan 0.000 0.544 13 V N 3.744 123.668 119.914 0.018 0.000 2.483 13 V HA 0.339 4.563 4.120 0.174 0.000 0.295 13 V C -0.346 175.591 176.094 -0.263 0.000 1.035 13 V CA -0.559 61.604 62.300 -0.227 0.000 0.896 13 V CB 1.509 32.985 31.823 -0.577 0.000 0.986 13 V HN 0.778 nan 8.190 nan 0.000 0.447 14 L N 4.455 125.502 121.223 -0.295 0.000 2.264 14 L HA 0.432 4.876 4.340 0.174 0.000 0.287 14 L C 0.032 176.717 176.870 -0.308 0.000 1.039 14 L CA 0.238 54.897 54.840 -0.300 0.000 0.829 14 L CB 0.803 42.689 42.059 -0.289 0.000 1.211 14 L HN 0.736 nan 8.230 nan 0.000 0.427 15 W N 2.789 124.047 121.300 -0.070 0.000 2.453 15 W HA 0.091 4.856 4.660 0.175 0.000 0.289 15 W C 0.595 177.088 176.519 -0.044 0.000 1.215 15 W CA 0.440 57.764 57.345 -0.035 0.000 1.297 15 W CB 0.281 29.722 29.460 -0.032 0.000 1.113 15 W HN 0.565 nan 8.180 nan 0.000 0.551 16 E N -1.214 119.056 120.200 0.116 0.000 2.430 16 E HA 0.382 4.837 4.350 0.174 0.000 0.279 16 E C -0.546 176.028 176.600 -0.044 0.000 1.003 16 E CA -1.099 55.324 56.400 0.039 0.000 0.801 16 E CB 1.727 31.462 29.700 0.058 0.000 1.313 16 E HN -0.187 nan 8.360 nan 0.000 0.459 17 V N -0.213 119.673 119.914 -0.046 0.000 2.999 17 V HA 0.173 4.397 4.120 0.174 0.000 0.307 17 V C 0.188 176.238 176.094 -0.073 0.000 1.084 17 V CA 0.026 62.283 62.300 -0.072 0.000 1.155 17 V CB -0.138 31.659 31.823 -0.043 0.000 0.975 17 V HN 0.911 nan 8.190 nan 0.000 0.490 18 K N 0.445 120.790 120.400 -0.092 0.000 3.096 18 K HA -0.151 4.273 4.320 0.174 0.000 0.266 18 K C -0.238 176.312 176.600 -0.083 0.000 1.043 18 K CA 0.934 57.176 56.287 -0.076 0.000 0.758 18 K CB -1.106 31.368 32.500 -0.044 0.000 1.260 18 K HN 0.815 nan 8.250 nan 0.000 0.481 19 K N -0.179 120.139 120.400 -0.137 0.000 2.482 19 K HA 0.449 4.873 4.320 0.174 0.000 0.257 19 K C -2.537 173.930 176.600 -0.222 0.000 0.969 19 K CA -1.927 54.285 56.287 -0.124 0.000 0.842 19 K CB 1.697 34.151 32.500 -0.077 0.000 1.359 19 K HN -0.152 nan 8.250 nan 0.000 0.441 20 P HA 0.229 nan 4.420 nan 0.000 0.274 20 P C -0.364 176.790 177.300 -0.244 0.000 1.246 20 P CA -0.271 62.715 63.100 -0.191 0.000 0.795 20 P CB 0.344 32.004 31.700 -0.067 0.000 1.006 21 F N -0.247 119.582 119.950 -0.202 0.000 2.450 21 F HA 0.232 4.863 4.527 0.173 0.000 0.339 21 F C 1.587 177.322 175.800 -0.109 0.000 1.146 21 F CA 0.533 58.417 58.000 -0.193 0.000 1.267 21 F CB 0.504 39.313 39.000 -0.317 0.000 1.178 21 F HN 0.148 nan 8.300 nan 0.000 0.585 22 S N 2.359 118.149 115.700 0.149 0.000 2.552 22 S HA 0.558 5.132 4.470 0.174 0.000 0.314 22 S C -0.832 173.828 174.600 0.099 0.000 1.099 22 S CA -0.724 57.561 58.200 0.142 0.000 1.070 22 S CB 0.241 63.620 63.200 0.298 0.000 0.998 22 S HN 0.358 nan 8.310 nan 0.000 0.474 23 I N 5.511 126.091 120.570 0.017 0.000 2.421 23 I HA 0.305 4.579 4.170 0.174 0.000 0.291 23 I C 0.644 176.809 176.117 0.080 0.000 1.089 23 I CA 0.421 61.716 61.300 -0.008 0.000 1.354 23 I CB 0.297 38.230 38.000 -0.111 0.000 1.413 23 I HN 0.576 nan 8.210 nan 0.000 0.513 24 E N 4.687 124.961 120.200 0.123 0.000 2.249 24 E HA 0.361 4.815 4.350 0.174 0.000 0.263 24 E C -0.861 175.820 176.600 0.136 0.000 0.950 24 E CA -0.803 55.690 56.400 0.154 0.000 0.827 24 E CB 1.404 31.235 29.700 0.218 0.000 1.220 24 E HN 0.338 nan 8.360 nan 0.000 0.411 25 D N 1.355 121.833 120.400 0.129 0.000 2.277 25 D HA 0.275 5.019 4.640 0.174 0.000 0.249 25 D C -0.153 176.217 176.300 0.117 0.000 1.134 25 D CA -0.081 53.988 54.000 0.115 0.000 0.863 25 D CB 1.434 42.292 40.800 0.096 0.000 1.143 25 D HN 0.181 nan 8.370 nan 0.000 0.458 26 V N 0.018 119.999 119.914 0.112 0.000 3.102 26 V HA 0.682 4.906 4.120 0.174 0.000 0.312 26 V C -0.707 175.459 176.094 0.120 0.000 1.135 26 V CA -0.981 61.386 62.300 0.110 0.000 1.022 26 V CB 2.309 34.177 31.823 0.076 0.000 1.056 26 V HN 0.216 nan 8.190 nan 0.000 0.436 27 E N 0.888 121.168 120.200 0.134 0.000 2.171 27 E HA 0.707 5.161 4.350 0.174 0.000 0.271 27 E C -1.172 175.525 176.600 0.162 0.000 0.916 27 E CA -0.554 55.914 56.400 0.114 0.000 0.774 27 E CB 2.149 31.898 29.700 0.083 0.000 1.128 27 E HN 0.662 nan 8.360 nan 0.000 0.403 28 V N 2.499 122.482 119.914 0.115 0.000 2.326 28 V HA 0.566 4.790 4.120 0.174 0.000 0.281 28 V C 0.174 176.268 176.094 -0.000 0.000 1.015 28 V CA -1.055 61.303 62.300 0.097 0.000 0.823 28 V CB 1.194 33.105 31.823 0.146 0.000 1.009 28 V HN 0.862 nan 8.190 nan 0.000 0.436 29 A N 8.500 131.303 122.820 -0.028 0.000 2.507 29 A HA 0.515 4.939 4.320 0.174 0.000 0.235 29 A C -1.877 175.679 177.584 -0.048 0.000 1.070 29 A CA -0.690 51.325 52.037 -0.036 0.000 0.768 29 A CB -0.204 18.773 19.000 -0.038 0.000 1.011 29 A HN 0.635 nan 8.150 nan 0.000 0.502 30 P HA 0.190 nan 4.420 nan 0.000 0.272 30 P C -2.679 174.595 177.300 -0.043 0.000 1.230 30 P CA -1.173 61.901 63.100 -0.044 0.000 0.788 30 P CB -0.302 31.373 31.700 -0.042 0.000 0.949 31 P HA 0.140 nan 4.420 nan 0.000 0.271 31 P C -0.087 177.185 177.300 -0.047 0.000 1.216 31 P CA 0.260 63.337 63.100 -0.038 0.000 0.771 31 P CB 0.921 32.605 31.700 -0.028 0.000 0.864 32 K N 1.434 121.807 120.400 -0.046 0.000 2.362 32 K HA 0.510 4.934 4.320 0.174 0.000 0.245 32 K C 0.513 177.070 176.600 -0.072 0.000 1.040 32 K CA -0.765 55.493 56.287 -0.050 0.000 0.961 32 K CB 0.335 32.814 32.500 -0.033 0.000 1.252 32 K HN 0.498 nan 8.250 nan 0.000 0.503 33 A N 0.578 123.338 122.820 -0.100 0.000 2.540 33 A HA 0.043 4.467 4.320 0.174 0.000 0.239 33 A C -0.540 176.954 177.584 -0.149 0.000 1.061 33 A CA 0.361 52.248 52.037 -0.250 0.000 0.758 33 A CB -0.917 17.920 19.000 -0.272 0.000 0.991 33 A HN 0.802 nan 8.150 nan 0.000 0.502 34 Y N -1.048 119.238 120.300 -0.024 0.000 4.177 34 Y HA -0.220 4.435 4.550 0.174 0.000 0.227 34 Y C 0.428 176.311 175.900 -0.029 0.000 1.154 34 Y CA 1.289 59.373 58.100 -0.026 0.000 1.887 34 Y CB -2.004 36.440 38.460 -0.028 0.000 1.594 34 Y HN 0.812 nan 8.280 nan 0.000 0.668 35 E N -0.332 119.888 120.200 0.034 0.000 2.277 35 E HA 0.770 5.225 4.350 0.174 0.000 0.266 35 E C -0.893 175.708 176.600 0.002 0.000 0.901 35 E CA -1.187 55.222 56.400 0.016 0.000 0.782 35 E CB 2.848 32.542 29.700 -0.009 0.000 1.228 35 E HN -0.046 nan 8.360 nan 0.000 0.424 36 V N 1.893 121.813 119.914 0.010 0.000 2.577 36 V HA 0.418 4.642 4.120 0.174 0.000 0.303 36 V C -0.483 175.624 176.094 0.022 0.000 1.042 36 V CA -0.819 61.488 62.300 0.012 0.000 0.872 36 V CB 1.780 33.614 31.823 0.017 0.000 0.998 36 V HN 0.547 nan 8.190 nan 0.000 0.423 37 R N 4.046 124.563 120.500 0.029 0.000 2.294 37 R HA 0.752 5.196 4.340 0.174 0.000 0.319 37 R C -1.231 175.117 176.300 0.080 0.000 0.984 37 R CA -0.397 55.740 56.100 0.062 0.000 0.861 37 R CB 0.970 31.308 30.300 0.064 0.000 1.104 37 R HN 0.732 nan 8.270 nan 0.000 0.451 38 I N 3.656 124.269 120.570 0.072 0.000 2.433 38 I HA 0.283 4.557 4.170 0.174 0.000 0.292 38 I C -0.269 175.770 176.117 -0.130 0.000 1.001 38 I CA -0.846 60.452 61.300 -0.005 0.000 1.119 38 I CB 1.999 39.975 38.000 -0.040 0.000 1.289 38 I HN 0.444 nan 8.210 nan 0.000 0.438 39 K N 6.141 126.387 120.400 -0.257 0.000 2.285 39 K HA 0.347 4.771 4.320 0.174 0.000 0.286 39 K C -0.427 175.849 176.600 -0.540 0.000 1.072 39 K CA -0.660 55.200 56.287 -0.711 0.000 0.913 39 K CB 0.717 32.882 32.500 -0.559 0.000 1.067 39 K HN 0.440 nan 8.250 nan 0.000 0.479 40 M N 4.397 123.560 119.600 -0.729 0.000 2.238 40 M HA 0.028 4.613 4.480 0.174 0.000 0.347 40 M C 0.151 176.054 176.300 -0.661 0.000 1.173 40 M CA 0.241 55.086 55.300 -0.758 0.000 1.147 40 M CB 1.504 33.363 32.600 -1.236 0.000 1.547 40 M HN 0.576 nan 8.290 nan 0.000 0.455 41 V N 2.346 122.087 119.914 -0.289 0.000 3.013 41 V HA 0.551 4.776 4.120 0.174 0.000 0.238 41 V C 0.202 176.426 176.094 0.215 0.000 1.161 41 V CA 0.796 63.076 62.300 -0.033 0.000 1.170 41 V CB 0.378 32.179 31.823 -0.038 0.000 0.917 41 V HN 0.894 nan 8.190 nan 0.000 0.478 42 A N -0.475 122.451 122.820 0.176 0.000 2.549 42 A HA 0.777 5.201 4.320 0.174 0.000 0.297 42 A C -1.626 176.091 177.584 0.221 0.000 1.061 42 A CA -0.353 51.819 52.037 0.226 0.000 0.690 42 A CB 2.199 21.257 19.000 0.097 0.000 1.287 42 A HN 0.028 nan 8.150 nan 0.000 0.402 43 V N 0.731 120.786 119.914 0.235 0.000 2.733 43 V HA 0.706 4.930 4.120 0.174 0.000 0.306 43 V C 0.614 176.794 176.094 0.143 0.000 1.084 43 V CA -0.113 62.318 62.300 0.218 0.000 0.905 43 V CB 2.094 34.158 31.823 0.401 0.000 1.010 43 V HN 1.437 nan 8.190 nan 0.000 0.424 44 G N 3.330 112.179 108.800 0.080 0.000 2.400 44 G HA2 0.671 4.736 3.960 0.174 0.000 0.301 44 G HA3 0.671 4.736 3.960 0.174 0.000 0.301 44 G C -0.561 174.356 174.900 0.028 0.000 1.154 44 G CA -0.619 44.500 45.100 0.032 0.000 0.852 44 G HN 0.645 nan 8.290 nan 0.000 0.511 45 I N 1.298 121.847 120.570 -0.035 0.000 2.301 45 I HA 0.168 4.442 4.170 0.174 0.000 0.292 45 I C 0.299 176.329 176.117 -0.144 0.000 1.046 45 I CA -0.313 60.916 61.300 -0.119 0.000 1.282 45 I CB 0.809 38.587 38.000 -0.369 0.000 1.409 45 I HN 0.299 nan 8.210 nan 0.000 0.484 46 C N 6.506 125.746 119.300 -0.100 0.000 2.391 46 C HA 0.369 4.934 4.460 0.174 0.000 0.339 46 C C 1.897 176.874 174.990 -0.022 0.000 1.205 46 C CA -0.659 58.323 59.018 -0.060 0.000 1.937 46 C CB 1.385 29.087 27.740 -0.063 0.000 2.341 46 C HN 0.937 nan 8.230 nan 0.000 0.516 47 R N 1.737 122.206 120.500 -0.051 0.000 2.159 47 R HA -0.062 4.382 4.340 0.174 0.000 0.237 47 R C 1.830 177.964 176.300 -0.276 0.000 1.131 47 R CA 2.469 58.475 56.100 -0.156 0.000 0.982 47 R CB -0.822 29.381 30.300 -0.161 0.000 0.868 47 R HN 0.900 nan 8.270 nan 0.000 0.453 48 T N 0.719 115.265 114.554 -0.014 0.000 2.915 48 T HA -0.073 4.381 4.350 0.174 0.000 0.269 48 T C 0.891 175.745 174.700 0.256 0.000 1.071 48 T CA 1.409 63.596 62.100 0.145 0.000 1.132 48 T CB -0.194 68.743 68.868 0.114 0.000 0.878 48 T HN 0.320 nan 8.240 nan 0.000 0.479 49 D N 1.141 121.741 120.400 0.333 0.000 2.097 49 D HA -0.094 4.650 4.640 0.174 0.000 0.197 49 D C 1.938 178.450 176.300 0.353 0.000 0.984 49 D CA 1.140 55.353 54.000 0.356 0.000 0.826 49 D CB -0.427 40.700 40.800 0.544 0.000 0.973 49 D HN 0.356 nan 8.370 nan 0.000 0.460 50 D N -0.178 120.470 120.400 0.413 0.000 2.149 50 D HA -0.183 4.562 4.640 0.174 0.000 0.198 50 D C 1.862 178.268 176.300 0.177 0.000 0.990 50 D CA 1.021 55.263 54.000 0.402 0.000 0.839 50 D CB 0.087 41.084 40.800 0.330 0.000 0.948 50 D HN 0.162 nan 8.370 nan 0.000 0.460 51 H N -0.609 118.560 119.070 0.165 0.000 2.422 51 H HA -0.069 4.592 4.556 0.174 0.000 0.298 51 H C 2.287 177.639 175.328 0.041 0.000 1.098 51 H CA 1.007 57.108 56.048 0.089 0.000 1.315 51 H CB -0.485 29.328 29.762 0.085 0.000 1.382 51 H HN 0.152 nan 8.280 nan 0.000 0.523 52 V N 0.304 120.291 119.914 0.120 0.000 2.358 52 V HA -0.186 4.039 4.120 0.174 0.000 0.246 52 V C 2.728 178.800 176.094 -0.037 0.000 1.047 52 V CA 1.222 63.516 62.300 -0.010 0.000 1.035 52 V CB -0.607 31.094 31.823 -0.203 0.000 0.658 52 V HN 0.190 nan 8.190 nan 0.000 0.452 53 V N 1.151 121.039 119.914 -0.043 0.000 2.295 53 V HA -0.229 3.995 4.120 0.174 0.000 0.246 53 V C 2.577 178.644 176.094 -0.045 0.000 1.049 53 V CA 2.322 64.556 62.300 -0.111 0.000 1.024 53 V CB -1.016 30.719 31.823 -0.146 0.000 0.648 53 V HN 0.752 nan 8.190 nan 0.000 0.447 54 S N 0.056 115.770 115.700 0.023 0.000 2.515 54 S HA 0.149 4.723 4.470 0.174 0.000 0.231 54 S C 1.719 176.330 174.600 0.019 0.000 0.987 54 S CA 0.856 59.071 58.200 0.024 0.000 0.936 54 S CB 0.099 63.337 63.200 0.064 0.000 0.766 54 S HN 1.288 nan 8.310 nan 0.000 0.528 55 G N 1.439 110.251 108.800 0.019 0.000 2.159 55 G HA2 -0.321 3.744 3.960 0.174 0.000 0.256 55 G HA3 -0.321 3.744 3.960 0.174 0.000 0.256 55 G C 0.519 175.428 174.900 0.015 0.000 0.977 55 G CA 0.364 45.469 45.100 0.008 0.000 0.652 55 G HN 0.598 nan 8.290 nan 0.000 0.531 56 N N -1.025 117.697 118.700 0.036 0.000 2.409 56 N HA 0.238 5.082 4.740 0.174 0.000 0.179 56 N C 0.440 175.934 175.510 -0.027 0.000 1.032 56 N CA 0.551 53.595 53.050 -0.010 0.000 0.898 56 N CB 0.224 38.686 38.487 -0.041 0.000 0.971 56 N HN 0.400 nan 8.380 nan 0.000 0.441 57 L N 1.065 122.313 121.223 0.041 0.000 2.376 57 L HA 0.426 4.870 4.340 0.174 0.000 0.275 57 L C -0.983 175.925 176.870 0.062 0.000 0.987 57 L CA -0.736 54.139 54.840 0.059 0.000 0.828 57 L CB 1.638 43.785 42.059 0.146 0.000 1.249 57 L HN -0.293 nan 8.230 nan 0.000 0.409 58 V N 4.226 124.170 119.914 0.050 0.000 2.546 58 V HA 0.702 4.926 4.120 0.174 0.000 0.284 58 V C 0.274 176.412 176.094 0.072 0.000 1.050 58 V CA -0.030 62.294 62.300 0.041 0.000 0.981 58 V CB 1.417 33.254 31.823 0.022 0.000 0.990 58 V HN 0.909 nan 8.190 nan 0.000 0.474 59 T N 5.378 119.962 114.554 0.050 0.000 2.957 59 T HA 0.419 4.873 4.350 0.174 0.000 0.336 59 T C -2.976 171.705 174.700 -0.032 0.000 1.462 59 T CA -0.857 61.283 62.100 0.067 0.000 1.073 59 T CB 2.072 71.066 68.868 0.211 0.000 1.319 59 T HN 0.430 nan 8.240 nan 0.000 0.485 60 P HA 0.450 nan 4.420 nan 0.000 0.267 60 P C -1.121 175.982 177.300 -0.329 0.000 1.205 60 P CA -0.294 62.595 63.100 -0.352 0.000 0.765 60 P CB 0.364 31.615 31.700 -0.748 0.000 0.828 61 L N 5.477 126.615 121.223 -0.141 0.000 2.322 61 L HA 0.600 5.044 4.340 0.174 0.000 0.269 61 L C -1.891 175.087 176.870 0.179 0.000 1.012 61 L CA -1.892 52.960 54.840 0.021 0.000 0.815 61 L CB 0.760 42.824 42.059 0.008 0.000 1.295 61 L HN 0.337 nan 8.230 nan 0.000 0.438 62 P HA 0.276 nan 4.420 nan 0.000 0.272 62 P C -1.177 176.153 177.300 0.049 0.000 1.240 62 P CA -0.203 62.902 63.100 0.008 0.000 0.791 62 P CB 1.909 33.505 31.700 -0.173 0.000 0.978 63 V N 1.012 120.869 119.914 -0.095 0.000 3.242 63 V HA 0.427 4.652 4.120 0.174 0.000 0.298 63 V C -1.265 174.771 176.094 -0.097 0.000 1.352 63 V CA -0.965 61.326 62.300 -0.015 0.000 1.052 63 V CB 2.324 34.176 31.823 0.048 0.000 1.101 63 V HN 0.361 nan 8.190 nan 0.000 0.446 64 I N 5.228 125.756 120.570 -0.070 0.000 2.354 64 I HA 0.391 4.665 4.170 0.174 0.000 0.286 64 I C 0.206 176.369 176.117 0.078 0.000 1.007 64 I CA -0.193 61.062 61.300 -0.074 0.000 1.167 64 I CB 1.321 39.081 38.000 -0.401 0.000 1.320 64 I HN 0.479 nan 8.210 nan 0.000 0.458 65 L N 5.130 126.429 121.223 0.126 0.000 2.777 65 L HA 0.703 5.147 4.340 0.174 0.000 0.195 65 L C 0.661 177.319 176.870 -0.353 0.000 1.190 65 L CA -0.575 54.241 54.840 -0.039 0.000 0.933 65 L CB 0.188 42.209 42.059 -0.064 0.000 1.758 65 L HN 0.749 nan 8.230 nan 0.000 0.515 66 G N -0.152 108.218 108.800 -0.718 0.000 3.209 66 G HA2 -0.070 3.994 3.960 0.174 0.000 0.686 66 G HA3 -0.070 3.994 3.960 0.174 0.000 0.686 66 G C -0.386 174.432 174.900 -0.137 0.000 1.065 66 G CA -0.059 44.385 45.100 -1.093 0.000 0.812 66 G HN 1.088 nan 8.290 nan 0.000 0.573 67 H N -0.001 118.987 119.070 -0.137 0.000 3.943 67 H HA 0.243 4.903 4.556 0.174 0.000 0.265 67 H C 0.269 175.629 175.328 0.053 0.000 1.133 67 H CA 0.469 56.516 56.048 -0.002 0.000 1.188 67 H CB 0.709 30.454 29.762 -0.028 0.000 1.486 67 H HN 0.610 nan 8.280 nan 0.000 0.795 68 E N 1.782 121.792 120.200 -0.316 0.000 2.028 68 E HA 0.617 5.071 4.350 0.174 0.000 0.266 68 E C -0.948 175.644 176.600 -0.014 0.000 0.962 68 E CA -0.434 55.902 56.400 -0.107 0.000 0.784 68 E CB 0.628 30.215 29.700 -0.189 0.000 1.114 68 E HN 0.507 nan 8.360 nan 0.000 0.414 69 A N 2.861 125.704 122.820 0.038 0.000 2.536 69 A HA 0.884 5.309 4.320 0.174 0.000 0.293 69 A C -1.661 175.935 177.584 0.021 0.000 1.119 69 A CA -0.228 51.833 52.037 0.040 0.000 0.654 69 A CB 1.458 20.484 19.000 0.044 0.000 1.291 69 A HN 0.621 nan 8.150 nan 0.000 0.439 70 A N -0.935 121.884 122.820 -0.002 0.000 2.520 70 A HA 0.929 5.354 4.320 0.174 0.000 0.298 70 A C -0.128 177.418 177.584 -0.063 0.000 1.051 70 A CA 0.190 52.210 52.037 -0.029 0.000 0.690 70 A CB 1.337 20.317 19.000 -0.035 0.000 1.281 70 A HN 2.537 nan 8.150 nan 0.000 0.402 71 G N -0.116 108.637 108.800 -0.078 0.000 2.706 71 G HA2 0.630 4.694 3.960 0.174 0.000 0.307 71 G HA3 0.630 4.694 3.960 0.174 0.000 0.307 71 G C -1.535 173.311 174.900 -0.090 0.000 1.307 71 G CA -0.565 44.462 45.100 -0.121 0.000 0.790 71 G HN 0.763 nan 8.290 nan 0.000 0.503 72 I N 0.611 121.118 120.570 -0.106 0.000 2.465 72 I HA 0.323 4.597 4.170 0.174 0.000 0.291 72 I C -0.084 176.002 176.117 -0.051 0.000 1.014 72 I CA -1.023 60.238 61.300 -0.065 0.000 1.093 72 I CB 2.253 40.218 38.000 -0.058 0.000 1.267 72 I HN 0.096 nan 8.210 nan 0.000 0.431 73 V N 6.045 125.946 119.914 -0.023 0.000 2.485 73 V HA -0.039 4.185 4.120 0.174 0.000 0.287 73 V C 1.306 177.412 176.094 0.021 0.000 1.022 73 V CA 0.396 62.695 62.300 -0.001 0.000 1.067 73 V CB 0.696 32.520 31.823 0.000 0.000 0.967 73 V HN 0.842 nan 8.190 nan 0.000 0.479 74 E N 3.731 123.964 120.200 0.056 0.000 2.075 74 E HA 0.002 4.456 4.350 0.174 0.000 0.190 74 E C 0.716 177.348 176.600 0.053 0.000 0.969 74 E CA 1.151 57.609 56.400 0.097 0.000 0.815 74 E CB 0.717 30.563 29.700 0.243 0.000 0.776 74 E HN 0.828 nan 8.360 nan 0.000 0.457 75 S N -0.693 115.030 115.700 0.039 0.000 2.587 75 S HA 0.530 5.104 4.470 0.174 0.000 0.269 75 S C -0.662 173.939 174.600 0.002 0.000 1.154 75 S CA -0.425 57.782 58.200 0.011 0.000 0.824 75 S CB 1.595 64.794 63.200 -0.001 0.000 1.118 75 S HN 0.221 nan 8.310 nan 0.000 0.462 76 V N -0.802 119.104 119.914 -0.013 0.000 2.823 76 V HA 1.004 5.228 4.120 0.174 0.000 0.312 76 V C 0.491 176.557 176.094 -0.047 0.000 1.072 76 V CA -0.078 62.207 62.300 -0.024 0.000 0.937 76 V CB 1.111 32.920 31.823 -0.023 0.000 1.013 76 V HN 1.448 nan 8.190 nan 0.000 0.430 77 G N 2.434 111.195 108.800 -0.065 0.000 2.580 77 G HA2 0.488 4.552 3.960 0.174 0.000 0.278 77 G HA3 0.488 4.552 3.960 0.174 0.000 0.278 77 G C -0.071 174.737 174.900 -0.154 0.000 1.212 77 G CA -0.351 44.689 45.100 -0.100 0.000 0.939 77 G HN 1.174 nan 8.290 nan 0.000 0.513 78 E N -1.073 119.014 120.200 -0.188 0.000 2.398 78 E HA 0.396 4.851 4.350 0.174 0.000 0.263 78 E C 1.021 177.361 176.600 -0.434 0.000 1.046 78 E CA -0.013 56.250 56.400 -0.228 0.000 0.908 78 E CB 0.625 30.216 29.700 -0.182 0.000 0.963 78 E HN 1.245 nan 8.360 nan 0.000 0.431 79 G N 1.460 110.046 108.800 -0.356 0.000 2.268 79 G HA2 -0.301 3.763 3.960 0.174 0.000 0.240 79 G HA3 -0.301 3.763 3.960 0.174 0.000 0.240 79 G C 0.301 175.095 174.900 -0.177 0.000 1.010 79 G CA 0.022 44.848 45.100 -0.458 0.000 0.618 79 G HN 0.531 nan 8.290 nan 0.000 0.516 80 V N 2.339 122.163 119.914 -0.150 0.000 2.585 80 V HA 0.441 4.665 4.120 0.174 0.000 0.296 80 V C 1.590 177.694 176.094 0.017 0.000 1.035 80 V CA 1.615 63.916 62.300 0.002 0.000 1.084 80 V CB 1.207 33.021 31.823 -0.015 0.000 0.953 80 V HN 0.845 nan 8.190 nan 0.000 0.483 81 T N -1.466 113.117 114.554 0.049 0.000 2.993 81 T HA -0.030 4.424 4.350 0.174 0.000 0.260 81 T C 1.413 176.127 174.700 0.023 0.000 0.939 81 T CA 0.486 62.605 62.100 0.031 0.000 0.886 81 T CB 0.140 69.033 68.868 0.042 0.000 1.209 81 T HN 0.694 nan 8.240 nan 0.000 0.518 82 T N 1.185 115.755 114.554 0.026 0.000 3.067 82 T HA 0.358 4.812 4.350 0.174 0.000 0.261 82 T C 0.714 175.418 174.700 0.008 0.000 1.110 82 T CA 0.520 62.629 62.100 0.015 0.000 1.113 82 T CB -0.488 68.388 68.868 0.013 0.000 0.917 82 T HN 0.634 nan 8.240 nan 0.000 0.499 83 V N -1.215 118.704 119.914 0.009 0.000 3.130 83 V HA 0.873 5.097 4.120 0.174 0.000 0.310 83 V C -1.363 174.732 176.094 0.001 0.000 1.158 83 V CA -1.570 60.732 62.300 0.003 0.000 1.029 83 V CB 2.383 34.208 31.823 0.003 0.000 1.057 83 V HN 0.591 nan 8.190 nan 0.000 0.436 84 K N 0.624 121.024 120.400 -0.001 0.000 2.509 84 K HA 0.753 5.177 4.320 0.174 0.000 0.266 84 K C -3.327 173.272 176.600 -0.001 0.000 0.987 84 K CA -2.084 54.202 56.287 -0.003 0.000 0.868 84 K CB 1.830 34.328 32.500 -0.003 0.000 1.421 84 K HN 0.414 nan 8.250 nan 0.000 0.444 85 P HA 0.003 nan 4.420 nan 0.000 0.265 85 P C 0.516 177.817 177.300 0.002 0.000 1.193 85 P CA 1.652 64.755 63.100 0.004 0.000 0.765 85 P CB 0.576 32.278 31.700 0.005 0.000 0.823 86 G N 1.896 110.697 108.800 0.002 0.000 2.258 86 G HA2 -0.198 3.866 3.960 0.174 0.000 0.233 86 G HA3 -0.198 3.866 3.960 0.174 0.000 0.233 86 G C 0.046 174.942 174.900 -0.007 0.000 1.006 86 G CA -0.262 44.837 45.100 -0.002 0.000 0.620 86 G HN 0.503 nan 8.290 nan 0.000 0.511 87 D N 1.583 121.978 120.400 -0.007 0.000 2.399 87 D HA 0.414 5.158 4.640 0.174 0.000 0.241 87 D C 0.752 177.042 176.300 -0.017 0.000 1.133 87 D CA 0.408 54.401 54.000 -0.010 0.000 0.890 87 D CB 0.621 41.416 40.800 -0.008 0.000 1.201 87 D HN 0.376 nan 8.370 nan 0.000 0.432 88 K N 0.729 121.118 120.400 -0.019 0.000 2.172 88 K HA 0.481 4.906 4.320 0.174 0.000 0.276 88 K C -0.281 176.304 176.600 -0.025 0.000 1.013 88 K CA -0.721 55.551 56.287 -0.026 0.000 0.913 88 K CB 1.344 33.829 32.500 -0.026 0.000 1.055 88 K HN 0.271 nan 8.250 nan 0.000 0.461 89 V N -0.195 119.702 119.914 -0.029 0.000 3.159 89 V HA 0.623 4.848 4.120 0.174 0.000 0.308 89 V C -0.814 175.269 176.094 -0.019 0.000 1.190 89 V CA -1.142 61.145 62.300 -0.022 0.000 1.037 89 V CB 1.870 33.684 31.823 -0.015 0.000 1.060 89 V HN 0.633 nan 8.190 nan 0.000 0.437 90 I N 2.933 123.499 120.570 -0.007 0.000 2.447 90 I HA 0.487 4.761 4.170 0.174 0.000 0.287 90 I C -2.609 173.531 176.117 0.039 0.000 1.023 90 I CA -1.973 59.335 61.300 0.014 0.000 1.083 90 I CB 2.894 40.904 38.000 0.015 0.000 1.245 90 I HN 0.530 nan 8.210 nan 0.000 0.434 91 P HA 0.248 nan 4.420 nan 0.000 0.275 91 P C -1.178 176.208 177.300 0.144 0.000 1.228 91 P CA -0.199 62.952 63.100 0.085 0.000 0.786 91 P CB 1.033 32.785 31.700 0.088 0.000 0.927 92 L N 3.489 124.795 121.223 0.137 0.000 2.313 92 L HA 0.392 4.836 4.340 0.174 0.000 0.283 92 L C 1.655 178.620 176.870 0.157 0.000 1.013 92 L CA -0.814 54.145 54.840 0.198 0.000 0.816 92 L CB 0.881 42.991 42.059 0.085 0.000 1.236 92 L HN 0.356 nan 8.230 nan 0.000 0.419 93 F N -0.224 119.812 119.950 0.143 0.000 2.502 93 F HA 0.098 4.726 4.527 0.169 0.000 0.298 93 F C 0.610 176.405 175.800 -0.008 0.000 1.111 93 F CA 0.052 58.026 58.000 -0.045 0.000 1.445 93 F CB -0.226 38.634 39.000 -0.233 0.000 1.081 93 F HN 0.319 nan 8.300 nan 0.000 0.558 94 T N 4.180 118.547 114.554 -0.312 0.000 2.864 94 T HA 0.327 4.781 4.350 0.174 0.000 0.299 94 T C -2.538 172.143 174.700 -0.031 0.000 1.011 94 T CA -1.470 60.559 62.100 -0.118 0.000 0.975 94 T CB 2.182 70.995 68.868 -0.092 0.000 0.962 94 T HN -0.113 nan 8.240 nan 0.000 0.448 95 P HA 0.176 nan 4.420 nan 0.000 0.277 95 P C -0.779 176.483 177.300 -0.063 0.000 1.276 95 P CA -0.462 62.610 63.100 -0.047 0.000 0.788 95 P CB 0.921 32.591 31.700 -0.050 0.000 1.114 96 Q N -0.258 119.504 119.800 -0.062 0.000 3.429 96 Q HA 0.218 4.662 4.340 0.174 0.000 0.237 96 Q C 0.922 176.887 176.000 -0.057 0.000 0.932 96 Q CA -0.441 55.325 55.803 -0.062 0.000 0.731 96 Q CB -0.274 28.425 28.738 -0.065 0.000 1.383 96 Q HN 0.578 nan 8.270 nan 0.000 0.446 97 C N 0.494 119.756 119.300 -0.064 0.000 2.410 97 C HA 0.181 4.746 4.460 0.174 0.000 0.281 97 C C 1.724 176.676 174.990 -0.063 0.000 1.318 97 C CA 1.007 59.983 59.018 -0.069 0.000 1.776 97 C CB -1.223 26.470 27.740 -0.079 0.000 1.942 97 C HN 1.060 nan 8.230 nan 0.000 0.508 98 G N 0.411 109.179 108.800 -0.054 0.000 2.155 98 G HA2 -0.306 3.758 3.960 0.174 0.000 0.257 98 G HA3 -0.306 3.758 3.960 0.174 0.000 0.257 98 G C 0.739 175.612 174.900 -0.046 0.000 0.983 98 G CA 0.913 45.987 45.100 -0.045 0.000 0.676 98 G HN 0.687 nan 8.290 nan 0.000 0.528 99 K N -1.004 119.364 120.400 -0.053 0.000 2.474 99 K HA 0.261 4.685 4.320 0.174 0.000 0.204 99 K C 1.727 178.299 176.600 -0.046 0.000 1.220 99 K CA 0.428 56.685 56.287 -0.051 0.000 0.966 99 K CB 0.451 32.912 32.500 -0.064 0.000 1.049 99 K HN 0.671 nan 8.250 nan 0.000 0.554 100 C N 0.060 119.331 119.300 -0.050 0.000 2.470 100 C HA 0.364 4.929 4.460 0.174 0.000 0.350 100 C C 1.885 176.855 174.990 -0.034 0.000 1.341 100 C CA -0.824 58.166 59.018 -0.046 0.000 2.440 100 C CB 1.213 28.919 27.740 -0.058 0.000 2.295 100 C HN 0.465 nan 8.230 nan 0.000 0.645 101 R N 0.223 120.706 120.500 -0.028 0.000 2.083 101 R HA -0.093 4.351 4.340 0.174 0.000 0.237 101 R C 1.835 178.127 176.300 -0.012 0.000 1.137 101 R CA 2.402 58.492 56.100 -0.017 0.000 0.951 101 R CB -0.533 29.759 30.300 -0.013 0.000 0.851 101 R HN 0.769 nan 8.270 nan 0.000 0.434 102 V N 0.316 120.222 119.914 -0.013 0.000 2.261 102 V HA -0.346 3.878 4.120 0.174 0.000 0.246 102 V C 2.590 178.680 176.094 -0.006 0.000 1.047 102 V CA 1.961 64.261 62.300 -0.000 0.000 1.015 102 V CB -0.622 31.203 31.823 0.004 0.000 0.642 102 V HN 0.555 nan 8.190 nan 0.000 0.446 103 C N -0.261 119.027 119.300 -0.021 0.000 2.411 103 C HA -0.172 4.392 4.460 0.174 0.000 0.279 103 C C 2.757 177.736 174.990 -0.017 0.000 1.288 103 C CA 1.113 60.117 59.018 -0.023 0.000 1.764 103 C CB -1.106 26.613 27.740 -0.036 0.000 1.974 103 C HN 0.547 nan 8.230 nan 0.000 0.498 104 K N 0.235 120.624 120.400 -0.017 0.000 2.116 104 K HA -0.047 4.378 4.320 0.174 0.000 0.203 104 K C 0.844 177.439 176.600 -0.008 0.000 1.052 104 K CA 0.351 56.630 56.287 -0.014 0.000 0.952 104 K CB -0.225 32.266 32.500 -0.015 0.000 0.729 104 K HN 0.369 nan 8.250 nan 0.000 0.446 105 N N 2.209 120.906 118.700 -0.005 0.000 2.427 105 N HA -0.014 4.830 4.740 0.174 0.000 0.269 105 N C -1.829 173.680 175.510 -0.001 0.000 1.235 105 N CA -1.388 51.661 53.050 -0.002 0.000 0.934 105 N CB 1.134 39.622 38.487 0.003 0.000 1.121 105 N HN -0.027 nan 8.380 nan 0.000 0.480 106 P HA -0.096 nan 4.420 nan 0.000 0.225 106 P C 0.075 177.371 177.300 -0.008 0.000 1.148 106 P CA 1.135 64.232 63.100 -0.004 0.000 0.779 106 P CB 0.550 32.248 31.700 -0.004 0.000 0.780 107 E N -0.108 120.089 120.200 -0.006 0.000 2.481 107 E HA 0.091 4.545 4.350 0.174 0.000 0.198 107 E C 0.829 177.426 176.600 -0.004 0.000 1.027 107 E CA 0.292 56.686 56.400 -0.010 0.000 0.900 107 E CB 0.359 30.055 29.700 -0.007 0.000 0.993 107 E HN 0.367 nan 8.360 nan 0.000 0.482 108 S N 1.285 116.989 115.700 0.007 0.000 2.638 108 S HA 0.491 5.066 4.470 0.174 0.000 0.302 108 S C 0.470 175.092 174.600 0.035 0.000 1.096 108 S CA -0.816 57.400 58.200 0.026 0.000 0.953 108 S CB 1.548 64.771 63.200 0.039 0.000 1.107 108 S HN 0.105 nan 8.310 nan 0.000 0.503 109 N N -0.788 117.954 118.700 0.071 0.000 2.011 109 N HA -0.042 4.802 4.740 0.174 0.000 0.228 109 N C -0.698 174.888 175.510 0.128 0.000 1.378 109 N CA -0.154 52.939 53.050 0.072 0.000 0.852 109 N CB -0.312 38.213 38.487 0.063 0.000 1.111 109 N HN 0.617 nan 8.380 nan 0.000 0.497 110 Y N 3.153 123.457 120.300 0.007 0.000 2.518 110 Y HA 0.273 4.933 4.550 0.184 0.000 0.337 110 Y C 0.470 176.367 175.900 -0.005 0.000 1.261 110 Y CA -1.366 56.740 58.100 0.010 0.000 1.856 110 Y CB -1.017 37.450 38.460 0.012 0.000 1.798 110 Y HN 0.253 nan 8.280 nan 0.000 0.440 111 C N 5.680 124.913 119.300 -0.110 0.000 2.502 111 C HA -0.054 4.510 4.460 0.174 0.000 0.404 111 C C 1.931 176.739 174.990 -0.303 0.000 1.409 111 C CA -0.183 58.737 59.018 -0.163 0.000 1.648 111 C CB -0.839 26.832 27.740 -0.115 0.000 2.571 111 C HN 0.972 nan 8.230 nan 0.000 0.601 112 L N 4.295 125.387 121.223 -0.219 0.000 2.456 112 L HA -0.051 4.393 4.340 0.174 0.000 0.224 112 L C 2.197 178.948 176.870 -0.197 0.000 1.148 112 L CA 0.992 55.697 54.840 -0.224 0.000 0.825 112 L CB -0.488 41.493 42.059 -0.130 0.000 0.937 112 L HN 0.681 nan 8.230 nan 0.000 0.450 113 K N 0.787 121.087 120.400 -0.168 0.000 2.525 113 K HA 0.010 4.434 4.320 0.174 0.000 0.192 113 K C 0.386 176.907 176.600 -0.132 0.000 1.029 113 K CA -0.018 56.193 56.287 -0.127 0.000 1.029 113 K CB -0.929 31.512 32.500 -0.100 0.000 0.814 113 K HN 0.565 nan 8.250 nan 0.000 0.503 114 N N 0.351 118.932 118.700 -0.199 0.000 2.340 114 N HA -0.076 4.768 4.740 0.174 0.000 0.236 114 N C -0.075 175.375 175.510 -0.101 0.000 1.296 114 N CA 0.016 52.967 53.050 -0.165 0.000 0.896 114 N CB 0.494 38.811 38.487 -0.284 0.000 1.127 114 N HN -0.222 nan 8.380 nan 0.000 0.442 115 D N -0.581 119.790 120.400 -0.049 0.000 2.720 115 D HA 0.243 4.987 4.640 0.174 0.000 0.285 115 D C 0.255 176.553 176.300 -0.003 0.000 1.359 115 D CA -0.193 53.793 54.000 -0.023 0.000 0.818 115 D CB -0.066 40.723 40.800 -0.019 0.000 1.108 115 D HN 0.596 nan 8.370 nan 0.000 0.474 116 L N -1.247 120.003 121.223 0.046 0.000 2.262 116 L HA 0.357 4.801 4.340 0.174 0.000 0.197 116 L C 2.493 179.433 176.870 0.116 0.000 1.073 116 L CA 0.671 55.564 54.840 0.089 0.000 0.800 116 L CB -0.570 41.606 42.059 0.196 0.000 0.987 116 L HN 0.144 nan 8.230 nan 0.000 0.470 117 G N 0.173 109.083 108.800 0.184 0.000 2.446 117 G HA2 -0.270 3.795 3.960 0.174 0.000 0.217 117 G HA3 -0.270 3.795 3.960 0.174 0.000 0.217 117 G C 0.555 175.502 174.900 0.078 0.000 1.168 117 G CA 0.831 46.022 45.100 0.151 0.000 0.771 117 G HN 0.367 nan 8.290 nan 0.000 0.551 118 N N 0.197 118.932 118.700 0.059 0.000 2.725 118 N HA 0.366 5.210 4.740 0.174 0.000 0.248 118 N C -2.943 172.588 175.510 0.035 0.000 1.402 118 N CA -1.031 52.042 53.050 0.040 0.000 0.766 118 N CB 1.785 40.290 38.487 0.030 0.000 1.223 118 N HN -0.068 nan 8.380 nan 0.000 0.515 119 P HA 0.016 nan 4.420 nan 0.000 0.261 119 P C 0.196 177.522 177.300 0.044 0.000 1.173 119 P CA 0.256 63.386 63.100 0.050 0.000 0.760 119 P CB 0.792 32.539 31.700 0.078 0.000 0.783 120 R N 2.331 122.865 120.500 0.057 0.000 2.307 120 R HA 0.188 4.632 4.340 0.174 0.000 0.200 120 R C 1.189 177.576 176.300 0.144 0.000 0.893 120 R CA 0.513 56.657 56.100 0.075 0.000 1.042 120 R CB 0.125 30.465 30.300 0.066 0.000 1.059 120 R HN 0.776 nan 8.270 nan 0.000 0.530 121 G N 2.424 111.324 108.800 0.165 0.000 2.221 121 G HA2 -0.295 3.769 3.960 0.174 0.000 0.265 121 G HA3 -0.295 3.769 3.960 0.174 0.000 0.265 121 G C 0.162 175.287 174.900 0.376 0.000 1.041 121 G CA 0.883 46.166 45.100 0.304 0.000 0.807 121 G HN 0.464 nan 8.290 nan 0.000 0.502 122 T N -3.154 111.511 114.554 0.185 0.000 2.742 122 T HA 0.804 5.258 4.350 0.174 0.000 0.282 122 T C 0.587 175.193 174.700 -0.158 0.000 1.025 122 T CA -1.004 61.117 62.100 0.035 0.000 1.020 122 T CB 2.146 71.033 68.868 0.032 0.000 1.317 122 T HN 0.350 nan 8.240 nan 0.000 0.538 123 L N 0.349 121.379 121.223 -0.322 0.000 2.567 123 L HA 0.370 4.814 4.340 0.174 0.000 0.238 123 L C 2.197 178.987 176.870 -0.133 0.000 1.168 123 L CA -0.790 53.875 54.840 -0.291 0.000 0.817 123 L CB 0.310 42.157 42.059 -0.352 0.000 1.409 123 L HN 0.837 nan 8.230 nan 0.000 0.502 124 Q N 0.079 119.821 119.800 -0.097 0.000 2.226 124 Q HA -0.194 4.250 4.340 0.174 0.000 0.204 124 Q C 1.045 177.014 176.000 -0.051 0.000 0.975 124 Q CA 1.467 57.231 55.803 -0.064 0.000 0.866 124 Q CB -0.008 28.696 28.738 -0.057 0.000 0.915 124 Q HN 0.623 nan 8.270 nan 0.000 0.440 125 D N -1.363 119.007 120.400 -0.051 0.000 2.363 125 D HA -0.015 4.729 4.640 0.174 0.000 0.226 125 D C 0.980 177.263 176.300 -0.029 0.000 1.020 125 D CA 0.893 54.874 54.000 -0.032 0.000 0.892 125 D CB -0.026 40.761 40.800 -0.022 0.000 0.900 125 D HN 0.288 nan 8.370 nan 0.000 0.531 126 G N 0.079 108.858 108.800 -0.036 0.000 2.143 126 G HA2 -0.251 3.813 3.960 0.174 0.000 0.249 126 G HA3 -0.251 3.813 3.960 0.174 0.000 0.249 126 G C 0.407 175.302 174.900 -0.010 0.000 0.981 126 G CA 0.708 45.799 45.100 -0.015 0.000 0.665 126 G HN 0.825 nan 8.290 nan 0.000 0.528 127 T N -2.675 111.857 114.554 -0.037 0.000 2.910 127 T HA 0.818 5.272 4.350 0.174 0.000 0.287 127 T C -0.182 174.488 174.700 -0.050 0.000 1.050 127 T CA -0.900 61.184 62.100 -0.027 0.000 1.011 127 T CB 2.186 71.040 68.868 -0.024 0.000 1.195 127 T HN 0.419 nan 8.240 nan 0.000 0.540 128 R N -0.028 120.474 120.500 0.004 0.000 2.637 128 R HA 0.547 4.991 4.340 0.174 0.000 0.291 128 R C 0.772 177.109 176.300 0.062 0.000 0.963 128 R CA -1.056 55.101 56.100 0.096 0.000 0.901 128 R CB 1.340 31.713 30.300 0.121 0.000 1.160 128 R HN 0.423 nan 8.270 nan 0.000 0.457 129 R N 1.412 121.970 120.500 0.097 0.000 2.334 129 R HA 0.184 4.628 4.340 0.174 0.000 0.216 129 R C -0.317 175.854 176.300 -0.214 0.000 0.905 129 R CA 0.281 56.304 56.100 -0.128 0.000 1.064 129 R CB 0.263 30.416 30.300 -0.244 0.000 1.046 129 R HN 0.324 nan 8.270 nan 0.000 0.508 130 F N 0.900 120.877 119.950 0.046 0.000 2.450 130 F HA 0.376 5.006 4.527 0.173 0.000 0.332 130 F C 0.790 176.583 175.800 -0.012 0.000 1.093 130 F CA -0.864 57.119 58.000 -0.029 0.000 1.003 130 F CB 1.709 40.635 39.000 -0.123 0.000 1.151 130 F HN -0.194 nan 8.300 nan 0.000 0.474 131 T N -0.869 113.821 114.554 0.225 0.000 2.916 131 T HA 0.617 5.071 4.350 0.174 0.000 0.305 131 T C -1.423 173.358 174.700 0.134 0.000 1.119 131 T CA -0.901 61.283 62.100 0.140 0.000 1.008 131 T CB 1.365 70.296 68.868 0.104 0.000 1.129 131 T HN 0.861 nan 8.240 nan 0.000 0.480 132 C N 3.437 122.823 119.300 0.143 0.000 2.752 132 C HA 0.669 5.233 4.460 0.174 0.000 0.360 132 C C 0.512 175.645 174.990 0.239 0.000 1.081 132 C CA -0.445 58.683 59.018 0.182 0.000 1.272 132 C CB 0.084 27.930 27.740 0.177 0.000 1.754 132 C HN 1.177 nan 8.230 nan 0.000 0.483 133 R N 3.916 124.524 120.500 0.181 0.000 3.516 133 R HA -0.194 4.250 4.340 0.174 0.000 0.271 133 R C 1.141 177.509 176.300 0.113 0.000 1.098 133 R CA 1.205 57.387 56.100 0.136 0.000 0.732 133 R CB -1.876 28.504 30.300 0.133 0.000 1.152 133 R HN 2.137 nan 8.270 nan 0.000 0.455 134 G N -0.539 108.324 108.800 0.104 0.000 2.159 134 G HA2 -0.355 3.709 3.960 0.174 0.000 0.256 134 G HA3 -0.355 3.709 3.960 0.174 0.000 0.256 134 G C -0.028 174.930 174.900 0.097 0.000 0.977 134 G CA 0.808 45.958 45.100 0.083 0.000 0.652 134 G HN 0.383 nan 8.290 nan 0.000 0.531 135 K N 0.981 121.463 120.400 0.137 0.000 2.371 135 K HA 0.544 4.969 4.320 0.174 0.000 0.251 135 K C -2.569 174.101 176.600 0.116 0.000 0.934 135 K CA -2.147 54.226 56.287 0.144 0.000 0.798 135 K CB 3.013 35.652 32.500 0.232 0.000 1.204 135 K HN 0.010 nan 8.250 nan 0.000 0.427 136 P HA 0.184 nan 4.420 nan 0.000 0.275 136 P C -0.729 176.564 177.300 -0.011 0.000 1.227 136 P CA -0.216 62.903 63.100 0.031 0.000 0.781 136 P CB 0.786 32.480 31.700 -0.011 0.000 0.906 137 I N 2.995 123.578 120.570 0.021 0.000 2.474 137 I HA 0.289 4.563 4.170 0.174 0.000 0.294 137 I C 0.855 177.008 176.117 0.059 0.000 1.005 137 I CA -0.913 60.380 61.300 -0.013 0.000 1.113 137 I CB 0.652 38.607 38.000 -0.074 0.000 1.289 137 I HN 0.424 nan 8.210 nan 0.000 0.436 138 H N 4.416 123.568 119.070 0.137 0.000 2.690 138 H HA 0.233 4.894 4.556 0.174 0.000 0.365 138 H C 0.262 175.768 175.328 0.298 0.000 1.142 138 H CA 0.317 56.504 56.048 0.232 0.000 1.417 138 H CB 0.575 30.442 29.762 0.175 0.000 1.446 138 H HN 0.402 nan 8.280 nan 0.000 0.599 139 H N 1.103 120.426 119.070 0.422 0.000 2.509 139 H HA 0.185 4.845 4.556 0.173 0.000 0.359 139 H C -0.734 174.830 175.328 0.393 0.000 1.253 139 H CA -0.213 56.086 56.048 0.419 0.000 1.373 139 H CB 1.228 31.157 29.762 0.279 0.000 1.555 139 H HN 0.460 nan 8.280 nan 0.000 0.586 140 F N 1.409 121.531 119.950 0.288 0.000 2.562 140 F HA 0.165 4.797 4.527 0.174 0.000 0.319 140 F C 0.083 175.975 175.800 0.153 0.000 1.154 140 F CA -0.744 57.357 58.000 0.169 0.000 0.931 140 F CB 0.563 39.629 39.000 0.111 0.000 1.198 140 F HN 0.509 nan 8.300 nan 0.000 0.444 141 L N 6.005 126.937 121.223 -0.485 0.000 3.976 141 L HA -0.303 4.141 4.340 0.174 0.000 0.418 141 L C 1.166 177.995 176.870 -0.069 0.000 1.177 141 L CA 0.860 55.476 54.840 -0.374 0.000 0.968 141 L CB -2.232 39.463 42.059 -0.606 0.000 1.933 141 L HN 1.206 nan 8.230 nan 0.000 0.976 142 G N -0.933 107.884 108.800 0.030 0.000 2.175 142 G HA2 -0.411 3.654 3.960 0.174 0.000 0.265 142 G HA3 -0.411 3.654 3.960 0.174 0.000 0.265 142 G C 0.730 175.719 174.900 0.149 0.000 0.979 142 G CA 1.565 46.708 45.100 0.073 0.000 0.663 142 G HN 0.715 nan 8.290 nan 0.000 0.533 143 T N -4.133 110.532 114.554 0.185 0.000 3.019 143 T HA 0.422 4.876 4.350 0.174 0.000 0.247 143 T C 1.281 176.133 174.700 0.254 0.000 0.992 143 T CA 1.145 63.368 62.100 0.204 0.000 1.036 143 T CB 0.071 69.042 68.868 0.172 0.000 1.063 143 T HN 1.264 nan 8.240 nan 0.000 0.476 144 S N 2.428 118.297 115.700 0.282 0.000 3.292 144 S HA -0.154 4.421 4.470 0.174 0.000 0.360 144 S C 1.034 175.722 174.600 0.148 0.000 0.930 144 S CA 0.806 59.151 58.200 0.242 0.000 1.317 144 S CB -1.850 61.558 63.200 0.347 0.000 0.920 144 S HN 1.007 nan 8.310 nan 0.000 0.540 145 T N -2.415 112.174 114.554 0.058 0.000 3.129 145 T HA 0.215 4.669 4.350 0.174 0.000 0.251 145 T C 0.454 175.271 174.700 0.194 0.000 1.117 145 T CA -0.050 62.079 62.100 0.048 0.000 1.034 145 T CB -0.357 68.526 68.868 0.025 0.000 0.968 145 T HN 0.594 nan 8.240 nan 0.000 0.526 146 F N 2.447 122.457 119.950 0.100 0.000 2.833 146 F HA 0.473 5.105 4.527 0.175 0.000 0.327 146 F C 0.871 176.699 175.800 0.047 0.000 1.184 146 F CA -0.786 57.310 58.000 0.161 0.000 1.328 146 F CB -0.043 39.048 39.000 0.151 0.000 1.440 146 F HN 0.208 nan 8.300 nan 0.000 0.569 147 S N -0.138 115.577 115.700 0.024 0.000 2.535 147 S HA 0.158 4.732 4.470 0.174 0.000 0.272 147 S C 0.432 174.836 174.600 -0.326 0.000 1.149 147 S CA -0.666 57.483 58.200 -0.084 0.000 0.888 147 S CB 1.718 64.893 63.200 -0.042 0.000 1.110 147 S HN 0.454 nan 8.310 nan 0.000 0.463 148 Q N 1.300 120.963 119.800 -0.229 0.000 2.181 148 Q HA -0.057 4.387 4.340 0.174 0.000 0.205 148 Q C -0.570 175.096 176.000 -0.557 0.000 0.980 148 Q CA 1.533 57.082 55.803 -0.423 0.000 0.862 148 Q CB 0.004 28.737 28.738 -0.008 0.000 0.905 148 Q HN 0.673 nan 8.270 nan 0.000 0.429 149 Y N -1.460 118.763 120.300 -0.128 0.000 2.492 149 Y HA 0.426 5.080 4.550 0.174 0.000 0.346 149 Y C -0.223 175.722 175.900 0.075 0.000 0.997 149 Y CA -0.696 57.374 58.100 -0.050 0.000 1.025 149 Y CB 2.608 41.068 38.460 0.001 0.000 1.263 149 Y HN -0.311 nan 8.280 nan 0.000 0.454 150 T N 1.785 116.462 114.554 0.206 0.000 2.883 150 T HA 0.705 5.159 4.350 0.174 0.000 0.301 150 T C -1.962 172.816 174.700 0.129 0.000 1.158 150 T CA -0.549 61.698 62.100 0.246 0.000 1.007 150 T CB 1.147 70.156 68.868 0.235 0.000 1.186 150 T HN 0.329 nan 8.240 nan 0.000 0.499 151 V N 3.881 123.834 119.914 0.065 0.000 2.409 151 V HA 0.708 4.932 4.120 0.174 0.000 0.291 151 V C -0.425 175.713 176.094 0.072 0.000 1.020 151 V CA -0.526 61.795 62.300 0.034 0.000 0.848 151 V CB 1.449 33.249 31.823 -0.038 0.000 0.990 151 V HN 0.769 nan 8.190 nan 0.000 0.430 152 V N 2.907 122.850 119.914 0.049 0.000 2.823 152 V HA 0.458 4.682 4.120 0.174 0.000 0.312 152 V C -0.371 175.732 176.094 0.015 0.000 1.072 152 V CA -1.009 61.317 62.300 0.044 0.000 0.937 152 V CB 2.330 34.191 31.823 0.063 0.000 1.013 152 V HN 0.783 nan 8.190 nan 0.000 0.430 153 D N 1.949 122.350 120.400 0.002 0.000 2.424 153 D HA 0.019 4.763 4.640 0.174 0.000 0.244 153 D C 1.057 177.369 176.300 0.020 0.000 1.134 153 D CA 0.285 54.288 54.000 0.006 0.000 0.881 153 D CB 1.608 42.400 40.800 -0.014 0.000 1.191 153 D HN 0.832 nan 8.370 nan 0.000 0.445 154 E N 2.485 122.710 120.200 0.041 0.000 2.097 154 E HA -0.284 4.171 4.350 0.174 0.000 0.196 154 E C 1.180 177.790 176.600 0.017 0.000 1.000 154 E CA 1.416 57.841 56.400 0.041 0.000 0.804 154 E CB 0.083 29.833 29.700 0.083 0.000 0.740 154 E HN 0.453 nan 8.360 nan 0.000 0.454 155 N N 0.115 118.816 118.700 0.001 0.000 2.571 155 N HA -0.065 4.779 4.740 0.174 0.000 0.189 155 N C 0.513 176.010 175.510 -0.022 0.000 1.154 155 N CA 1.008 54.045 53.050 -0.020 0.000 0.907 155 N CB 0.264 38.726 38.487 -0.041 0.000 0.977 155 N HN 0.156 nan 8.380 nan 0.000 0.449 156 A N -0.485 122.331 122.820 -0.006 0.000 2.594 156 A HA 0.520 4.944 4.320 0.174 0.000 0.287 156 A C -0.512 177.084 177.584 0.020 0.000 1.227 156 A CA -0.442 51.598 52.037 0.005 0.000 0.952 156 A CB 0.414 19.422 19.000 0.013 0.000 1.161 156 A HN 0.066 nan 8.150 nan 0.000 0.524 157 V N 0.362 120.281 119.914 0.009 0.000 2.686 157 V HA 0.726 4.950 4.120 0.174 0.000 0.306 157 V C -0.189 175.903 176.094 -0.003 0.000 1.065 157 V CA -0.404 61.902 62.300 0.011 0.000 0.894 157 V CB 1.614 33.445 31.823 0.014 0.000 1.004 157 V HN 0.520 nan 8.190 nan 0.000 0.424 158 A N 3.950 126.766 122.820 -0.007 0.000 2.331 158 A HA 0.734 5.158 4.320 0.174 0.000 0.320 158 A C -0.424 177.149 177.584 -0.017 0.000 1.138 158 A CA -0.741 51.284 52.037 -0.020 0.000 0.790 158 A CB 1.168 20.146 19.000 -0.038 0.000 1.206 158 A HN 0.815 nan 8.150 nan 0.000 0.470 159 K N 2.819 123.210 120.400 -0.016 0.000 2.322 159 K HA 0.525 4.949 4.320 0.174 0.000 0.283 159 K C -0.410 176.179 176.600 -0.018 0.000 1.042 159 K CA -0.154 56.125 56.287 -0.014 0.000 0.958 159 K CB 0.206 32.700 32.500 -0.010 0.000 0.984 159 K HN 0.711 nan 8.250 nan 0.000 0.473 160 I N -0.609 119.949 120.570 -0.019 0.000 3.108 160 I HA 0.378 4.652 4.170 0.174 0.000 0.312 160 I C -0.438 175.669 176.117 -0.017 0.000 1.095 160 I CA -1.272 60.015 61.300 -0.021 0.000 1.000 160 I CB 1.503 39.484 38.000 -0.031 0.000 1.229 160 I HN 0.501 nan 8.210 nan 0.000 0.454 161 D N 2.426 122.818 120.400 -0.013 0.000 2.662 161 D HA -0.017 4.727 4.640 0.174 0.000 0.233 161 D C 1.156 177.451 176.300 -0.009 0.000 1.129 161 D CA 0.878 54.873 54.000 -0.007 0.000 0.851 161 D CB 1.560 42.360 40.800 0.000 0.000 1.152 161 D HN 0.746 nan 8.370 nan 0.000 0.507 162 A N 4.099 126.914 122.820 -0.008 0.000 2.070 162 A HA -0.049 4.375 4.320 0.174 0.000 0.220 162 A C 1.957 179.538 177.584 -0.006 0.000 1.159 162 A CA 1.702 53.734 52.037 -0.008 0.000 0.656 162 A CB -0.228 18.768 19.000 -0.007 0.000 0.800 162 A HN 0.635 nan 8.150 nan 0.000 0.453 163 A N -0.421 122.398 122.820 -0.002 0.000 2.251 163 A HA 0.368 4.792 4.320 0.174 0.000 0.209 163 A C 1.052 178.642 177.584 0.010 0.000 1.187 163 A CA 0.214 52.252 52.037 0.002 0.000 0.823 163 A CB -0.397 18.604 19.000 0.001 0.000 0.846 163 A HN 0.288 nan 8.150 nan 0.000 0.486 164 S N 2.615 118.319 115.700 0.005 0.000 2.546 164 S HA 0.237 4.812 4.470 0.174 0.000 0.290 164 S C -2.331 172.267 174.600 -0.003 0.000 1.290 164 S CA -0.374 57.829 58.200 0.004 0.000 1.069 164 S CB 0.335 63.517 63.200 -0.029 0.000 0.846 164 S HN 0.385 nan 8.310 nan 0.000 0.495 165 P HA 0.152 nan 4.420 nan 0.000 0.252 165 P C 0.646 177.922 177.300 -0.040 0.000 1.727 165 P CA -0.171 62.936 63.100 0.012 0.000 1.134 165 P CB -0.014 31.732 31.700 0.077 0.000 1.876 166 L N 1.755 122.955 121.223 -0.037 0.000 2.211 166 L HA -0.218 4.226 4.340 0.174 0.000 0.216 166 L C 2.345 179.193 176.870 -0.038 0.000 1.092 166 L CA 1.661 56.474 54.840 -0.046 0.000 0.767 166 L CB -0.744 41.297 42.059 -0.029 0.000 0.894 166 L HN 0.342 nan 8.230 nan 0.000 0.437 167 E N -0.184 120.005 120.200 -0.019 0.000 2.502 167 E HA -0.110 4.344 4.350 0.174 0.000 0.194 167 E C 1.274 177.859 176.600 -0.026 0.000 1.062 167 E CA 0.552 56.949 56.400 -0.005 0.000 0.867 167 E CB 0.230 29.938 29.700 0.014 0.000 0.888 167 E HN 0.424 nan 8.360 nan 0.000 0.510 168 K N 0.552 120.905 120.400 -0.078 0.000 2.309 168 K HA 0.082 4.506 4.320 0.174 0.000 0.210 168 K C 2.268 178.691 176.600 -0.296 0.000 1.114 168 K CA 1.250 57.456 56.287 -0.135 0.000 0.912 168 K CB -0.516 31.932 32.500 -0.087 0.000 1.198 168 K HN 0.134 nan 8.250 nan 0.000 0.471 169 V N 1.279 120.933 119.914 -0.432 0.000 3.026 169 V HA -0.205 4.019 4.120 0.174 0.000 0.265 169 V C 2.525 178.504 176.094 -0.192 0.000 1.121 169 V CA 1.589 63.617 62.300 -0.453 0.000 1.142 169 V CB -2.037 29.513 31.823 -0.454 0.000 0.730 169 V HN 0.345 nan 8.190 nan 0.000 0.503 170 C N -0.235 118.998 119.300 -0.110 0.000 2.410 170 C HA -0.076 4.488 4.460 0.174 0.000 0.281 170 C C 2.441 177.434 174.990 0.005 0.000 1.318 170 C CA 0.636 59.636 59.018 -0.030 0.000 1.776 170 C CB -1.939 25.801 27.740 -0.000 0.000 1.942 170 C HN 0.582 nan 8.230 nan 0.000 0.508 171 L N 0.593 121.812 121.223 -0.007 0.000 2.275 171 L HA -0.014 4.430 4.340 0.174 0.000 0.215 171 L C 2.680 179.634 176.870 0.141 0.000 1.119 171 L CA 1.326 56.204 54.840 0.063 0.000 0.790 171 L CB -0.549 41.551 42.059 0.068 0.000 0.919 171 L HN 0.363 nan 8.230 nan 0.000 0.443 172 I N 0.020 120.647 120.570 0.094 0.000 2.830 172 I HA -0.130 4.145 4.170 0.174 0.000 0.263 172 I C 2.450 178.681 176.117 0.190 0.000 1.230 172 I CA 0.909 62.308 61.300 0.165 0.000 1.480 172 I CB -0.571 37.465 38.000 0.060 0.000 1.095 172 I HN 0.238 nan 8.210 nan 0.000 0.455 173 G N -0.538 108.364 108.800 0.170 0.000 2.509 173 G HA2 -0.197 3.867 3.960 0.174 0.000 0.218 173 G HA3 -0.197 3.867 3.960 0.174 0.000 0.218 173 G C 1.254 176.400 174.900 0.410 0.000 1.124 173 G CA 1.016 46.267 45.100 0.252 0.000 0.776 173 G HN 0.512 nan 8.290 nan 0.000 0.547 174 C N -2.665 116.834 119.300 0.332 0.000 3.269 174 C HA 0.451 5.015 4.460 0.174 0.000 0.227 174 C C 2.883 178.024 174.990 0.252 0.000 2.518 174 C CA 1.515 60.735 59.018 0.336 0.000 1.174 174 C CB -0.492 27.369 27.740 0.202 0.000 1.363 174 C HN 0.373 nan 8.230 nan 0.000 0.689 175 G N 0.701 109.600 108.800 0.165 0.000 2.553 175 G HA2 -0.267 3.798 3.960 0.174 0.000 0.218 175 G HA3 -0.267 3.798 3.960 0.174 0.000 0.218 175 G C 1.379 176.379 174.900 0.166 0.000 1.195 175 G CA 1.648 46.834 45.100 0.144 0.000 0.779 175 G HN 0.668 nan 8.290 nan 0.000 0.577 176 F N 1.887 121.887 119.950 0.083 0.000 2.075 176 F HA -0.088 4.546 4.527 0.179 0.000 0.297 176 F C 3.019 178.872 175.800 0.089 0.000 1.113 176 F CA 2.043 60.070 58.000 0.044 0.000 1.218 176 F CB -0.253 38.729 39.000 -0.029 0.000 0.984 176 F HN 0.166 nan 8.300 nan 0.000 0.472 177 S N -0.210 115.497 115.700 0.012 0.000 2.370 177 S HA -0.219 4.356 4.470 0.174 0.000 0.226 177 S C 1.912 176.651 174.600 0.231 0.000 1.033 177 S CA 1.870 60.091 58.200 0.034 0.000 1.011 177 S CB -0.784 62.517 63.200 0.168 0.000 0.852 177 S HN 0.503 nan 8.310 nan 0.000 0.457 178 T N 1.481 116.191 114.554 0.260 0.000 2.701 178 T HA -0.025 4.429 4.350 0.174 0.000 0.263 178 T C 2.100 176.872 174.700 0.120 0.000 1.040 178 T CA 1.367 63.622 62.100 0.259 0.000 1.147 178 T CB -0.953 68.055 68.868 0.234 0.000 0.865 178 T HN 0.535 nan 8.240 nan 0.000 0.426 179 G N -0.065 108.752 108.800 0.028 0.000 2.453 179 G HA2 -0.252 3.813 3.960 0.174 0.000 0.215 179 G HA3 -0.252 3.813 3.960 0.174 0.000 0.215 179 G C 1.403 176.217 174.900 -0.144 0.000 1.201 179 G CA 0.892 45.960 45.100 -0.054 0.000 0.784 179 G HN 0.520 nan 8.290 nan 0.000 0.545 180 Y N 1.869 121.927 120.300 -0.402 0.000 2.128 180 Y HA -0.095 4.561 4.550 0.177 0.000 0.284 180 Y C 2.820 178.596 175.900 -0.207 0.000 1.154 180 Y CA 1.957 59.788 58.100 -0.448 0.000 1.149 180 Y CB -0.462 37.411 38.460 -0.978 0.000 0.976 180 Y HN 0.139 nan 8.280 nan 0.000 0.505 181 G N -1.556 107.324 108.800 0.132 0.000 2.422 181 G HA2 -0.203 3.861 3.960 0.174 0.000 0.218 181 G HA3 -0.203 3.861 3.960 0.174 0.000 0.218 181 G C 1.798 176.648 174.900 -0.084 0.000 1.140 181 G CA 0.888 46.002 45.100 0.024 0.000 0.775 181 G HN 0.431 nan 8.290 nan 0.000 0.545 182 S N 0.866 116.560 115.700 -0.010 0.000 2.400 182 S HA -0.041 4.533 4.470 0.174 0.000 0.232 182 S C 2.676 177.355 174.600 0.131 0.000 1.025 182 S CA 1.230 59.480 58.200 0.084 0.000 0.993 182 S CB -0.204 63.091 63.200 0.157 0.000 0.808 182 S HN 0.591 nan 8.310 nan 0.000 0.478 183 A N 0.667 123.407 122.820 -0.133 0.000 1.878 183 A HA 0.094 4.518 4.320 0.174 0.000 0.213 183 A C 2.258 179.717 177.584 -0.209 0.000 1.192 183 A CA 1.032 52.964 52.037 -0.176 0.000 0.619 183 A CB -0.589 18.120 19.000 -0.486 0.000 0.837 183 A HN 0.341 nan 8.150 nan 0.000 0.446 184 V N 0.516 120.242 119.914 -0.313 0.000 2.649 184 V HA -0.147 4.077 4.120 0.174 0.000 0.248 184 V C 1.837 177.805 176.094 -0.210 0.000 1.054 184 V CA 2.107 64.241 62.300 -0.277 0.000 1.073 184 V CB -0.897 30.729 31.823 -0.327 0.000 0.699 184 V HN 0.635 nan 8.190 nan 0.000 0.463 185 N N -0.785 117.777 118.700 -0.229 0.000 2.571 185 N HA 0.024 4.868 4.740 0.174 0.000 0.195 185 N C 1.583 177.015 175.510 -0.130 0.000 1.040 185 N CA 0.632 53.544 53.050 -0.230 0.000 0.890 185 N CB 0.380 38.624 38.487 -0.404 0.000 1.233 185 N HN 0.200 nan 8.380 nan 0.000 0.435 186 V N 1.183 121.050 119.914 -0.080 0.000 2.283 186 V HA 0.030 4.254 4.120 0.174 0.000 0.239 186 V C 2.278 178.378 176.094 0.010 0.000 1.035 186 V CA 1.880 64.170 62.300 -0.016 0.000 1.018 186 V CB -0.848 30.993 31.823 0.030 0.000 0.658 186 V HN 0.283 nan 8.190 nan 0.000 0.459 187 A N -1.223 121.621 122.820 0.040 0.000 1.929 187 A HA -0.078 4.346 4.320 0.174 0.000 0.216 187 A C 1.348 178.895 177.584 -0.061 0.000 1.176 187 A CA 1.205 53.258 52.037 0.025 0.000 0.628 187 A CB -0.341 18.670 19.000 0.019 0.000 0.816 187 A HN 0.560 nan 8.150 nan 0.000 0.444 188 K N -1.119 119.191 120.400 -0.150 0.000 3.353 188 K HA -0.094 4.330 4.320 0.174 0.000 0.272 188 K C -0.539 175.818 176.600 -0.404 0.000 1.071 188 K CA 0.380 56.560 56.287 -0.179 0.000 0.789 188 K CB -2.047 30.422 32.500 -0.052 0.000 1.325 188 K HN 0.244 nan 8.250 nan 0.000 0.464 189 V N 1.656 121.166 119.914 -0.673 0.000 2.644 189 V HA -0.038 4.186 4.120 0.174 0.000 0.305 189 V C 1.238 177.087 176.094 -0.408 0.000 1.053 189 V CA 0.918 62.585 62.300 -1.056 0.000 1.186 189 V CB 0.741 32.193 31.823 -0.617 0.000 0.895 189 V HN 0.515 nan 8.190 nan 0.000 0.490 190 T N 5.091 119.556 114.554 -0.149 0.000 2.928 190 T HA 0.521 4.976 4.350 0.174 0.000 0.284 190 T C -2.499 172.240 174.700 0.064 0.000 1.008 190 T CA -2.150 59.983 62.100 0.053 0.000 1.057 190 T CB 1.716 70.697 68.868 0.188 0.000 1.018 190 T HN 0.539 nan 8.240 nan 0.000 0.493 191 P HA 0.235 nan 4.420 nan 0.000 0.269 191 P C 1.023 178.359 177.300 0.060 0.000 1.209 191 P CA 0.642 63.765 63.100 0.039 0.000 0.776 191 P CB 0.372 32.088 31.700 0.027 0.000 0.876 192 G N 1.398 110.231 108.800 0.056 0.000 2.162 192 G HA2 -0.238 3.826 3.960 0.174 0.000 0.260 192 G HA3 -0.238 3.826 3.960 0.174 0.000 0.260 192 G C 0.322 175.268 174.900 0.077 0.000 0.976 192 G CA 0.441 45.574 45.100 0.055 0.000 0.655 192 G HN 0.892 nan 8.290 nan 0.000 0.533 193 S N -0.474 115.303 115.700 0.128 0.000 2.669 193 S HA 0.773 5.348 4.470 0.174 0.000 0.270 193 S C 0.223 174.925 174.600 0.170 0.000 1.225 193 S CA 0.469 58.781 58.200 0.186 0.000 0.991 193 S CB 1.846 65.308 63.200 0.436 0.000 0.987 193 S HN 1.527 nan 8.310 nan 0.000 0.552 194 T N -1.427 113.218 114.554 0.153 0.000 2.794 194 T HA 0.678 5.132 4.350 0.174 0.000 0.280 194 T C -0.290 174.539 174.700 0.214 0.000 0.987 194 T CA -0.755 61.425 62.100 0.133 0.000 0.993 194 T CB -0.075 68.832 68.868 0.064 0.000 0.939 194 T HN 0.759 nan 8.240 nan 0.000 0.449 195 C N 2.067 121.500 119.300 0.222 0.000 2.848 195 C HA 1.003 5.568 4.460 0.174 0.000 0.317 195 C C 0.179 175.302 174.990 0.222 0.000 1.260 195 C CA -0.789 58.414 59.018 0.309 0.000 1.656 195 C CB 1.226 29.192 27.740 0.377 0.000 2.174 195 C HN 1.259 nan 8.230 nan 0.000 0.479 196 A N 0.923 123.920 122.820 0.295 0.000 2.398 196 A HA 0.780 5.204 4.320 0.174 0.000 0.301 196 A C -1.399 176.403 177.584 0.364 0.000 1.041 196 A CA -0.275 51.888 52.037 0.210 0.000 0.711 196 A CB 1.031 20.136 19.000 0.175 0.000 1.240 196 A HN 0.754 nan 8.150 nan 0.000 0.420 197 V N 2.773 122.803 119.914 0.193 0.000 2.350 197 V HA 0.368 4.592 4.120 0.174 0.000 0.285 197 V C -0.964 175.223 176.094 0.154 0.000 1.014 197 V CA -0.196 62.254 62.300 0.250 0.000 0.831 197 V CB 0.684 32.561 31.823 0.090 0.000 1.000 197 V HN 0.732 nan 8.190 nan 0.000 0.433 198 F N 3.310 123.354 119.950 0.156 0.000 2.421 198 F HA 0.655 5.291 4.527 0.183 0.000 0.358 198 F C 1.009 176.882 175.800 0.122 0.000 1.115 198 F CA 0.344 58.419 58.000 0.126 0.000 1.160 198 F CB 1.365 40.435 39.000 0.116 0.000 1.123 198 F HN 0.755 nan 8.300 nan 0.000 0.508 199 G N 4.338 113.273 108.800 0.225 0.000 3.338 199 G HA2 -0.135 3.929 3.960 0.174 0.000 0.686 199 G HA3 -0.135 3.929 3.960 0.174 0.000 0.686 199 G C -0.943 174.041 174.900 0.140 0.000 1.053 199 G CA -1.112 44.096 45.100 0.180 0.000 0.852 199 G HN 0.693 nan 8.290 nan 0.000 0.545 200 L N 2.841 124.138 121.223 0.124 0.000 3.100 200 L HA 0.490 4.934 4.340 0.174 0.000 0.259 200 L C 1.476 178.400 176.870 0.091 0.000 1.316 200 L CA 0.034 54.941 54.840 0.111 0.000 0.992 200 L CB 0.283 42.426 42.059 0.139 0.000 1.390 200 L HN 0.771 nan 8.230 nan 0.000 0.550 201 G N -0.648 108.202 108.800 0.085 0.000 2.531 201 G HA2 0.364 4.428 3.960 0.174 0.000 0.281 201 G HA3 0.364 4.428 3.960 0.174 0.000 0.281 201 G C 1.027 175.971 174.900 0.073 0.000 1.382 201 G CA 0.175 45.316 45.100 0.069 0.000 1.045 201 G HN 0.261 nan 8.290 nan 0.000 0.533 202 G N -1.354 107.486 108.800 0.066 0.000 2.450 202 G HA2 -0.133 3.931 3.960 0.174 0.000 0.220 202 G HA3 -0.133 3.931 3.960 0.174 0.000 0.220 202 G C 1.533 176.489 174.900 0.094 0.000 1.130 202 G CA 1.566 46.717 45.100 0.085 0.000 0.760 202 G HN 0.406 nan 8.290 nan 0.000 0.557 203 V N 1.258 121.219 119.914 0.079 0.000 2.302 203 V HA 0.038 4.262 4.120 0.174 0.000 0.243 203 V C 3.143 179.268 176.094 0.051 0.000 1.036 203 V CA 1.771 64.113 62.300 0.071 0.000 1.020 203 V CB -1.200 30.668 31.823 0.075 0.000 0.657 203 V HN 0.388 nan 8.190 nan 0.000 0.453 204 G N 0.089 108.929 108.800 0.066 0.000 2.440 204 G HA2 -0.225 3.840 3.960 0.174 0.000 0.218 204 G HA3 -0.225 3.840 3.960 0.174 0.000 0.218 204 G C 1.628 176.546 174.900 0.030 0.000 1.154 204 G CA 1.035 46.169 45.100 0.057 0.000 0.767 204 G HN 0.444 nan 8.290 nan 0.000 0.552 205 L N 0.657 121.917 121.223 0.061 0.000 2.083 205 L HA -0.068 4.377 4.340 0.174 0.000 0.209 205 L C 3.149 180.060 176.870 0.070 0.000 1.083 205 L CA 1.096 55.979 54.840 0.071 0.000 0.752 205 L CB -0.238 41.880 42.059 0.098 0.000 0.899 205 L HN 0.182 nan 8.230 nan 0.000 0.433 206 S N -0.201 115.542 115.700 0.072 0.000 2.402 206 S HA -0.107 4.468 4.470 0.174 0.000 0.229 206 S C 2.174 176.727 174.600 -0.078 0.000 1.021 206 S CA 1.031 59.263 58.200 0.053 0.000 0.974 206 S CB -0.166 63.027 63.200 -0.011 0.000 0.800 206 S HN 0.494 nan 8.310 nan 0.000 0.484 207 A N 1.102 123.841 122.820 -0.135 0.000 1.933 207 A HA -0.024 4.400 4.320 0.174 0.000 0.218 207 A C 2.288 179.680 177.584 -0.320 0.000 1.175 207 A CA 1.265 53.109 52.037 -0.323 0.000 0.628 207 A CB -0.782 17.997 19.000 -0.369 0.000 0.814 207 A HN 0.342 nan 8.150 nan 0.000 0.444 208 V N 0.003 119.825 119.914 -0.153 0.000 2.343 208 V HA -0.328 3.896 4.120 0.174 0.000 0.247 208 V C 2.641 178.696 176.094 -0.065 0.000 1.051 208 V CA 2.313 64.557 62.300 -0.092 0.000 1.036 208 V CB -0.724 31.092 31.823 -0.011 0.000 0.654 208 V HN 0.592 nan 8.190 nan 0.000 0.451 209 M N 0.192 119.793 119.600 0.002 0.000 2.117 209 M HA -0.085 4.500 4.480 0.174 0.000 0.262 209 M C 2.297 178.587 176.300 -0.016 0.000 1.065 209 M CA 2.119 57.474 55.300 0.093 0.000 1.114 209 M CB -0.926 31.840 32.600 0.277 0.000 1.361 209 M HN 0.474 nan 8.290 nan 0.000 0.408 210 G N -0.326 108.327 108.800 -0.244 0.000 2.418 210 G HA2 -0.201 3.863 3.960 0.174 0.000 0.217 210 G HA3 -0.201 3.863 3.960 0.174 0.000 0.217 210 G C 1.502 176.146 174.900 -0.428 0.000 1.158 210 G CA 1.036 45.728 45.100 -0.679 0.000 0.771 210 G HN 0.475 nan 8.290 nan 0.000 0.545 211 C N 0.035 119.148 119.300 -0.310 0.000 2.429 211 C HA 0.046 4.610 4.460 0.174 0.000 0.277 211 C C 2.721 177.646 174.990 -0.109 0.000 1.262 211 C CA 1.166 60.064 59.018 -0.199 0.000 1.733 211 C CB -0.613 27.044 27.740 -0.138 0.000 2.010 211 C HN 0.564 nan 8.230 nan 0.000 0.483 212 K N 1.165 121.523 120.400 -0.070 0.000 2.025 212 K HA -0.114 4.310 4.320 0.174 0.000 0.207 212 K C 2.149 178.747 176.600 -0.004 0.000 1.049 212 K CA 1.562 57.842 56.287 -0.013 0.000 0.933 212 K CB -0.312 32.202 32.500 0.023 0.000 0.714 212 K HN 0.391 nan 8.250 nan 0.000 0.438 213 A N 0.920 123.735 122.820 -0.008 0.000 1.972 213 A HA -0.083 4.341 4.320 0.174 0.000 0.219 213 A C 2.213 179.786 177.584 -0.019 0.000 1.169 213 A CA 1.790 53.847 52.037 0.033 0.000 0.635 213 A CB -0.649 18.418 19.000 0.112 0.000 0.810 213 A HN 0.479 nan 8.150 nan 0.000 0.446 214 A N -1.909 120.853 122.820 -0.097 0.000 2.168 214 A HA 0.377 4.801 4.320 0.174 0.000 0.215 214 A C 1.809 179.365 177.584 -0.047 0.000 1.152 214 A CA 1.371 53.350 52.037 -0.097 0.000 0.716 214 A CB -0.831 18.064 19.000 -0.175 0.000 0.794 214 A HN 1.926 nan 8.150 nan 0.000 0.465 215 G N -2.108 106.678 108.800 -0.024 0.000 2.130 215 G HA2 0.161 4.225 3.960 0.174 0.000 0.216 215 G HA3 0.161 4.225 3.960 0.174 0.000 0.216 215 G C 0.383 175.292 174.900 0.015 0.000 0.999 215 G CA 0.198 45.300 45.100 0.003 0.000 0.686 215 G HN 1.544 nan 8.290 nan 0.000 0.515 216 A N -0.231 122.595 122.820 0.011 0.000 2.520 216 A HA 0.714 5.138 4.320 0.174 0.000 0.235 216 A C 1.677 179.288 177.584 0.045 0.000 1.065 216 A CA 1.153 53.218 52.037 0.047 0.000 0.764 216 A CB 0.422 19.456 19.000 0.057 0.000 1.002 216 A HN 1.809 nan 8.150 nan 0.000 0.502 217 A N 2.276 125.130 122.820 0.057 0.000 1.943 217 A HA 0.231 4.655 4.320 0.174 0.000 0.213 217 A C 1.147 178.754 177.584 0.038 0.000 1.181 217 A CA 0.680 52.742 52.037 0.042 0.000 0.653 217 A CB 0.102 19.125 19.000 0.040 0.000 0.833 217 A HN 0.759 nan 8.150 nan 0.000 0.451 218 R N -0.697 119.833 120.500 0.050 0.000 2.532 218 R HA 0.652 5.097 4.340 0.174 0.000 0.297 218 R C -1.742 174.590 176.300 0.054 0.000 0.984 218 R CA -0.255 55.869 56.100 0.041 0.000 0.884 218 R CB 1.801 32.122 30.300 0.035 0.000 1.182 218 R HN 0.220 nan 8.270 nan 0.000 0.442 219 I N 4.998 125.588 120.570 0.033 0.000 2.466 219 I HA 0.335 4.609 4.170 0.174 0.000 0.279 219 I C -0.388 175.729 176.117 0.000 0.000 1.033 219 I CA -0.477 60.843 61.300 0.033 0.000 1.123 219 I CB 1.451 39.462 38.000 0.017 0.000 1.237 219 I HN 0.446 nan 8.210 nan 0.000 0.460 220 I N 5.571 126.140 120.570 -0.003 0.000 2.301 220 I HA 0.416 4.691 4.170 0.174 0.000 0.292 220 I C 0.740 176.802 176.117 -0.090 0.000 1.046 220 I CA -0.266 60.998 61.300 -0.061 0.000 1.282 220 I CB 1.166 39.125 38.000 -0.068 0.000 1.409 220 I HN 0.557 nan 8.210 nan 0.000 0.484 221 A N 7.111 129.860 122.820 -0.119 0.000 2.328 221 A HA 0.671 5.096 4.320 0.174 0.000 0.284 221 A C -0.278 177.206 177.584 -0.167 0.000 1.160 221 A CA -0.349 51.627 52.037 -0.103 0.000 0.818 221 A CB 0.576 19.543 19.000 -0.055 0.000 1.087 221 A HN 0.503 nan 8.150 nan 0.000 0.504 222 V N 3.126 122.946 119.914 -0.157 0.000 2.540 222 V HA 0.656 4.880 4.120 0.174 0.000 0.302 222 V C -0.617 175.495 176.094 0.029 0.000 1.035 222 V CA -0.595 61.597 62.300 -0.181 0.000 0.873 222 V CB 1.703 33.160 31.823 -0.609 0.000 0.992 222 V HN 0.981 nan 8.190 nan 0.000 0.428 223 D N 2.219 122.737 120.400 0.196 0.000 2.706 223 D HA 0.296 5.040 4.640 0.174 0.000 0.227 223 D C 0.416 176.831 176.300 0.192 0.000 1.233 223 D CA -0.471 53.653 54.000 0.207 0.000 0.768 223 D CB 2.338 43.279 40.800 0.235 0.000 1.490 223 D HN 0.517 nan 8.370 nan 0.000 0.458 224 I N -0.275 120.362 120.570 0.113 0.000 3.428 224 I HA 0.193 4.468 4.170 0.174 0.000 0.286 224 I C 0.478 176.594 176.117 -0.001 0.000 1.287 224 I CA 0.127 61.476 61.300 0.082 0.000 1.396 224 I CB -0.130 37.915 38.000 0.075 0.000 1.062 224 I HN -0.027 nan 8.210 nan 0.000 0.471 225 N N 2.716 121.372 118.700 -0.073 0.000 2.558 225 N HA 0.132 4.977 4.740 0.174 0.000 0.242 225 N C 0.907 176.120 175.510 -0.495 0.000 0.979 225 N CA -0.625 52.317 53.050 -0.180 0.000 0.931 225 N CB 1.079 39.506 38.487 -0.101 0.000 1.122 225 N HN 0.315 nan 8.380 nan 0.000 0.508 226 K N 1.627 121.658 120.400 -0.615 0.000 2.280 226 K HA -0.100 4.324 4.320 0.174 0.000 0.202 226 K C -0.187 175.955 176.600 -0.762 0.000 1.047 226 K CA 1.064 56.677 56.287 -1.123 0.000 0.942 226 K CB 0.169 32.386 32.500 -0.472 0.000 0.739 226 K HN 0.301 nan 8.250 nan 0.000 0.457 227 D N 1.297 121.472 120.400 -0.376 0.000 2.350 227 D HA -0.060 4.684 4.640 0.174 0.000 0.216 227 D C 1.243 177.464 176.300 -0.132 0.000 0.968 227 D CA 0.704 54.595 54.000 -0.182 0.000 0.894 227 D CB 0.152 40.894 40.800 -0.097 0.000 0.909 227 D HN 0.194 nan 8.370 nan 0.000 0.520 228 K N -0.001 120.275 120.400 -0.208 0.000 2.400 228 K HA 0.044 4.468 4.320 0.174 0.000 0.194 228 K C 1.536 178.219 176.600 0.139 0.000 1.033 228 K CA -0.027 56.240 56.287 -0.032 0.000 1.021 228 K CB -0.125 32.372 32.500 -0.005 0.000 0.808 228 K HN 0.145 nan 8.250 nan 0.000 0.505 229 F N 1.468 121.434 119.950 0.027 0.000 2.171 229 F HA -0.084 4.546 4.527 0.173 0.000 0.300 229 F C 2.389 178.203 175.800 0.024 0.000 1.090 229 F CA 0.508 58.522 58.000 0.024 0.000 1.293 229 F CB -1.340 37.673 39.000 0.022 0.000 1.013 229 F HN -0.020 nan 8.300 nan 0.000 0.486 230 A N 0.178 123.121 122.820 0.204 0.000 1.902 230 A HA -0.161 4.264 4.320 0.174 0.000 0.217 230 A C 2.388 180.033 177.584 0.102 0.000 1.181 230 A CA 1.345 53.457 52.037 0.125 0.000 0.623 230 A CB -0.449 18.601 19.000 0.083 0.000 0.818 230 A HN 0.119 nan 8.150 nan 0.000 0.443 231 K N -0.093 120.368 120.400 0.101 0.000 2.057 231 K HA -0.053 4.372 4.320 0.174 0.000 0.207 231 K C 2.328 178.986 176.600 0.097 0.000 1.049 231 K CA 1.273 57.613 56.287 0.089 0.000 0.931 231 K CB -0.785 31.765 32.500 0.084 0.000 0.714 231 K HN 0.440 nan 8.250 nan 0.000 0.440 232 A N 2.309 125.203 122.820 0.124 0.000 1.883 232 A HA -0.213 4.211 4.320 0.174 0.000 0.217 232 A C 2.116 179.742 177.584 0.070 0.000 1.186 232 A CA 1.802 53.902 52.037 0.106 0.000 0.624 232 A CB -0.373 18.710 19.000 0.138 0.000 0.822 232 A HN 0.264 nan 8.150 nan 0.000 0.444 233 K N -0.695 119.747 120.400 0.069 0.000 2.097 233 K HA -0.172 4.253 4.320 0.174 0.000 0.206 233 K C 2.084 178.713 176.600 0.048 0.000 1.049 233 K CA 1.332 57.645 56.287 0.044 0.000 0.933 233 K CB -0.189 32.336 32.500 0.040 0.000 0.717 233 K HN 0.736 nan 8.250 nan 0.000 0.442 234 E N 1.261 121.496 120.200 0.059 0.000 2.118 234 E HA -0.166 4.288 4.350 0.174 0.000 0.195 234 E C 1.686 178.322 176.600 0.061 0.000 0.992 234 E CA 0.837 57.271 56.400 0.056 0.000 0.804 234 E CB 0.079 29.813 29.700 0.058 0.000 0.741 234 E HN 0.250 nan 8.360 nan 0.000 0.458 235 L N -1.235 120.029 121.223 0.069 0.000 2.591 235 L HA 0.208 4.652 4.340 0.174 0.000 0.228 235 L C 1.484 178.392 176.870 0.064 0.000 1.133 235 L CA 0.589 55.476 54.840 0.079 0.000 0.880 235 L CB 0.502 42.618 42.059 0.095 0.000 1.033 235 L HN 0.434 nan 8.230 nan 0.000 0.450 236 G N -0.642 108.186 108.800 0.047 0.000 2.425 236 G HA2 -0.121 3.943 3.960 0.174 0.000 0.177 236 G HA3 -0.121 3.943 3.960 0.174 0.000 0.177 236 G C 0.357 175.269 174.900 0.019 0.000 0.999 236 G CA -0.220 44.901 45.100 0.033 0.000 0.723 236 G HN 0.312 nan 8.290 nan 0.000 0.491 237 A N 1.110 123.939 122.820 0.015 0.000 2.520 237 A HA 0.561 4.985 4.320 0.174 0.000 0.245 237 A C 1.626 179.203 177.584 -0.012 0.000 1.072 237 A CA 1.613 53.646 52.037 -0.006 0.000 0.761 237 A CB 0.248 19.237 19.000 -0.019 0.000 1.004 237 A HN 1.280 nan 8.150 nan 0.000 0.499 238 T N -0.073 114.471 114.554 -0.016 0.000 3.057 238 T HA 0.241 4.695 4.350 0.174 0.000 0.254 238 T C 0.396 175.074 174.700 -0.037 0.000 1.094 238 T CA 0.899 62.990 62.100 -0.015 0.000 1.088 238 T CB -0.083 68.782 68.868 -0.003 0.000 0.934 238 T HN 0.734 nan 8.240 nan 0.000 0.497 239 E N -0.888 119.272 120.200 -0.066 0.000 2.392 239 E HA 0.601 5.055 4.350 0.174 0.000 0.279 239 E C -1.775 174.704 176.600 -0.201 0.000 0.964 239 E CA -1.046 55.288 56.400 -0.109 0.000 0.777 239 E CB 2.348 31.999 29.700 -0.081 0.000 1.249 239 E HN 0.140 nan 8.360 nan 0.000 0.449 240 C N 2.335 121.433 119.300 -0.337 0.000 2.551 240 C HA 0.667 5.231 4.460 0.174 0.000 0.332 240 C C -0.608 173.964 174.990 -0.696 0.000 1.139 240 C CA -0.685 57.918 59.018 -0.691 0.000 1.328 240 C CB -0.046 26.981 27.740 -1.189 0.000 1.903 240 C HN 0.666 nan 8.230 nan 0.000 0.459 241 I N 0.862 121.138 120.570 -0.490 0.000 2.828 241 I HA 0.694 4.968 4.170 0.174 0.000 0.302 241 I C -1.148 175.028 176.117 0.098 0.000 1.101 241 I CA -0.366 60.858 61.300 -0.126 0.000 1.031 241 I CB 2.070 40.072 38.000 0.004 0.000 1.231 241 I HN 0.507 nan 8.210 nan 0.000 0.427 242 N N 4.519 123.409 118.700 0.316 0.000 2.442 242 N HA 0.474 5.318 4.740 0.174 0.000 0.274 242 N C -2.305 173.402 175.510 0.327 0.000 1.002 242 N CA -2.323 50.937 53.050 0.350 0.000 0.910 242 N CB 2.314 41.019 38.487 0.363 0.000 1.244 242 N HN 0.359 nan 8.380 nan 0.000 0.492 243 P HA -0.131 nan 4.420 nan 0.000 0.217 243 P C 0.734 178.180 177.300 0.242 0.000 1.148 243 P CA 1.424 64.633 63.100 0.182 0.000 0.828 243 P CB 0.391 32.157 31.700 0.111 0.000 0.783 244 Q N -0.978 118.935 119.800 0.190 0.000 2.291 244 Q HA -0.146 4.298 4.340 0.174 0.000 0.205 244 Q C 1.138 177.215 176.000 0.128 0.000 0.970 244 Q CA 0.950 56.836 55.803 0.138 0.000 0.876 244 Q CB -0.449 28.346 28.738 0.096 0.000 0.935 244 Q HN 0.334 nan 8.270 nan 0.000 0.455 245 D N -0.754 119.739 120.400 0.155 0.000 2.347 245 D HA -0.032 4.712 4.640 0.174 0.000 0.215 245 D C -0.304 175.911 176.300 -0.142 0.000 0.976 245 D CA 0.770 54.754 54.000 -0.027 0.000 0.884 245 D CB 0.189 40.898 40.800 -0.151 0.000 0.915 245 D HN 0.161 nan 8.370 nan 0.000 0.526 246 Y N -0.064 120.254 120.300 0.031 0.000 2.496 246 Y HA 0.346 5.002 4.550 0.177 0.000 0.331 246 Y C 1.585 177.499 175.900 0.023 0.000 1.140 246 Y CA -0.785 57.329 58.100 0.023 0.000 1.166 246 Y CB 1.416 39.889 38.460 0.022 0.000 1.249 246 Y HN -0.433 nan 8.280 nan 0.000 0.479 247 K N 0.414 120.928 120.400 0.190 0.000 2.308 247 K HA 0.063 4.487 4.320 0.174 0.000 0.197 247 K C -0.102 176.558 176.600 0.100 0.000 1.049 247 K CA 0.347 56.699 56.287 0.110 0.000 0.991 247 K CB 0.354 32.897 32.500 0.071 0.000 0.836 247 K HN 0.588 nan 8.250 nan 0.000 0.500 248 K N 1.315 121.787 120.400 0.120 0.000 2.123 248 K HA 0.371 4.795 4.320 0.174 0.000 0.248 248 K C -2.839 173.782 176.600 0.036 0.000 0.969 248 K CA -2.139 54.186 56.287 0.064 0.000 0.882 248 K CB 0.689 33.219 32.500 0.050 0.000 1.080 248 K HN -0.339 nan 8.250 nan 0.000 0.441 249 P HA -0.101 nan 4.420 nan 0.000 0.266 249 P C 0.373 177.649 177.300 -0.040 0.000 1.186 249 P CA -0.198 62.902 63.100 0.000 0.000 0.767 249 P CB 0.286 31.983 31.700 -0.004 0.000 0.820 250 I N 2.287 122.838 120.570 -0.030 0.000 2.394 250 I HA -0.234 4.040 4.170 0.174 0.000 0.251 250 I C 2.108 178.197 176.117 -0.047 0.000 1.136 250 I CA 1.464 62.713 61.300 -0.084 0.000 1.425 250 I CB -0.732 37.265 38.000 -0.006 0.000 1.079 250 I HN 0.402 nan 8.210 nan 0.000 0.425 251 Q N -0.041 119.768 119.800 0.014 0.000 2.119 251 Q HA -0.210 4.234 4.340 0.174 0.000 0.201 251 Q C 1.584 177.565 176.000 -0.032 0.000 0.972 251 Q CA 1.386 57.198 55.803 0.015 0.000 0.847 251 Q CB -0.782 27.951 28.738 -0.009 0.000 0.903 251 Q HN 0.485 nan 8.270 nan 0.000 0.433 252 E N 0.977 121.149 120.200 -0.046 0.000 2.072 252 E HA -0.066 4.388 4.350 0.174 0.000 0.191 252 E C 2.415 178.979 176.600 -0.061 0.000 0.985 252 E CA 1.123 57.494 56.400 -0.048 0.000 0.801 252 E CB -0.212 29.468 29.700 -0.034 0.000 0.750 252 E HN 0.245 nan 8.360 nan 0.000 0.452 253 V N 1.799 121.646 119.914 -0.112 0.000 2.295 253 V HA -0.253 3.972 4.120 0.174 0.000 0.246 253 V C 2.596 178.616 176.094 -0.123 0.000 1.049 253 V CA 1.465 63.665 62.300 -0.167 0.000 1.024 253 V CB -0.612 30.927 31.823 -0.473 0.000 0.648 253 V HN 0.177 nan 8.190 nan 0.000 0.447 254 L N -0.570 120.583 121.223 -0.117 0.000 2.017 254 L HA -0.221 4.224 4.340 0.174 0.000 0.208 254 L C 2.625 179.476 176.870 -0.032 0.000 1.073 254 L CA 1.843 56.642 54.840 -0.068 0.000 0.745 254 L CB -0.604 41.437 42.059 -0.030 0.000 0.894 254 L HN 0.268 nan 8.230 nan 0.000 0.432 255 K N 0.022 120.404 120.400 -0.030 0.000 2.063 255 K HA -0.201 4.223 4.320 0.174 0.000 0.208 255 K C 1.906 178.498 176.600 -0.013 0.000 1.048 255 K CA 1.500 57.773 56.287 -0.023 0.000 0.928 255 K CB -0.103 32.370 32.500 -0.045 0.000 0.713 255 K HN 0.344 nan 8.250 nan 0.000 0.442 256 E N -0.010 120.179 120.200 -0.018 0.000 2.418 256 E HA -0.072 4.382 4.350 0.174 0.000 0.197 256 E C 1.567 178.168 176.600 0.003 0.000 1.026 256 E CA 0.659 57.056 56.400 -0.005 0.000 0.862 256 E CB 0.105 29.804 29.700 -0.002 0.000 0.799 256 E HN 0.317 nan 8.360 nan 0.000 0.518 257 M N -0.465 119.133 119.600 -0.004 0.000 2.510 257 M HA 0.003 4.587 4.480 0.174 0.000 0.256 257 M C 0.939 177.243 176.300 0.006 0.000 1.132 257 M CA 0.813 56.114 55.300 0.002 0.000 1.105 257 M CB 0.685 33.279 32.600 -0.010 0.000 1.375 257 M HN -0.013 nan 8.290 nan 0.000 0.477 258 T N -4.046 110.513 114.554 0.009 0.000 3.487 258 T HA 0.223 4.677 4.350 0.174 0.000 0.287 258 T C -0.119 174.599 174.700 0.030 0.000 1.004 258 T CA -0.499 61.611 62.100 0.017 0.000 0.977 258 T CB -0.076 68.804 68.868 0.020 0.000 1.180 258 T HN 0.238 nan 8.240 nan 0.000 0.490 259 D N 0.866 121.283 120.400 0.029 0.000 2.699 259 D HA -0.123 4.621 4.640 0.174 0.000 0.239 259 D C 1.334 177.693 176.300 0.100 0.000 1.136 259 D CA 2.087 56.112 54.000 0.042 0.000 0.668 259 D CB -1.422 39.392 40.800 0.023 0.000 1.060 259 D HN 1.151 nan 8.370 nan 0.000 0.429 260 G N -1.781 107.063 108.800 0.074 0.000 2.213 260 G HA2 0.276 4.341 3.960 0.174 0.000 0.226 260 G HA3 0.276 4.341 3.960 0.174 0.000 0.226 260 G C 0.927 175.845 174.900 0.030 0.000 0.992 260 G CA 0.521 45.657 45.100 0.060 0.000 0.632 260 G HN 1.719 nan 8.290 nan 0.000 0.511 261 G N -1.866 106.986 108.800 0.087 0.000 2.337 261 G HA2 0.559 4.623 3.960 0.174 0.000 0.310 261 G HA3 0.559 4.623 3.960 0.174 0.000 0.310 261 G C -0.190 174.745 174.900 0.057 0.000 1.534 261 G CA 0.288 45.416 45.100 0.047 0.000 0.982 261 G HN 1.802 nan 8.290 nan 0.000 0.672 262 V N -1.015 118.914 119.914 0.025 0.000 3.133 262 V HA 0.540 4.764 4.120 0.174 0.000 0.305 262 V C 0.918 176.968 176.094 -0.073 0.000 1.084 262 V CA 0.485 62.791 62.300 0.010 0.000 1.089 262 V CB 1.452 33.309 31.823 0.057 0.000 1.073 262 V HN 0.660 nan 8.190 nan 0.000 0.477 263 D N 0.510 120.816 120.400 -0.157 0.000 2.162 263 D HA 0.110 4.854 4.640 0.174 0.000 0.203 263 D C 0.005 175.795 176.300 -0.850 0.000 0.967 263 D CA 1.751 55.449 54.000 -0.503 0.000 0.840 263 D CB 0.069 40.520 40.800 -0.582 0.000 0.972 263 D HN 0.594 nan 8.370 nan 0.000 0.482 264 F N 0.197 120.137 119.950 -0.018 0.000 2.562 264 F HA 0.256 4.879 4.527 0.159 0.000 0.319 264 F C -0.088 175.629 175.800 -0.137 0.000 1.154 264 F CA -1.051 56.873 58.000 -0.127 0.000 0.931 264 F CB 1.894 40.851 39.000 -0.070 0.000 1.198 264 F HN -0.343 nan 8.300 nan 0.000 0.444 265 S N 1.884 117.508 115.700 -0.126 0.000 2.503 265 S HA 0.859 5.434 4.470 0.174 0.000 0.301 265 S C -1.258 173.178 174.600 -0.272 0.000 1.087 265 S CA -0.692 57.506 58.200 -0.003 0.000 1.042 265 S CB 1.485 64.737 63.200 0.087 0.000 1.043 265 S HN 0.333 nan 8.310 nan 0.000 0.489 266 F N 0.686 120.781 119.950 0.241 0.000 2.518 266 F HA 0.487 5.134 4.527 0.200 0.000 0.323 266 F C 0.304 176.235 175.800 0.220 0.000 1.129 266 F CA -0.717 57.397 58.000 0.190 0.000 0.920 266 F CB 1.776 40.869 39.000 0.155 0.000 1.160 266 F HN 0.591 nan 8.300 nan 0.000 0.440 267 E N 2.967 123.324 120.200 0.262 0.000 2.109 267 E HA 0.440 4.895 4.350 0.174 0.000 0.278 267 E C -1.010 175.718 176.600 0.215 0.000 0.954 267 E CA -0.207 56.293 56.400 0.167 0.000 0.779 267 E CB 1.663 31.374 29.700 0.018 0.000 1.093 267 E HN 0.517 nan 8.360 nan 0.000 0.401 268 V N 6.861 126.919 119.914 0.240 0.000 2.647 268 V HA 0.254 4.478 4.120 0.174 0.000 0.305 268 V C 0.673 176.869 176.094 0.171 0.000 1.162 268 V CA -0.092 62.321 62.300 0.188 0.000 1.248 268 V CB -0.410 31.516 31.823 0.172 0.000 1.508 268 V HN 0.638 nan 8.190 nan 0.000 0.647 269 I N 0.257 120.924 120.570 0.162 0.000 3.685 269 I HA 0.566 4.840 4.170 0.174 0.000 0.258 269 I C 1.575 177.786 176.117 0.156 0.000 1.135 269 I CA 0.600 61.995 61.300 0.158 0.000 1.436 269 I CB 0.760 38.858 38.000 0.163 0.000 1.670 269 I HN 0.440 nan 8.210 nan 0.000 0.424 270 G N 2.286 111.152 108.800 0.110 0.000 2.147 270 G HA2 -0.092 3.973 3.960 0.174 0.000 0.128 270 G HA3 -0.092 3.973 3.960 0.174 0.000 0.128 270 G C -0.146 174.767 174.900 0.022 0.000 1.026 270 G CA -0.638 44.498 45.100 0.060 0.000 0.693 270 G HN 0.195 nan 8.290 nan 0.000 0.499 271 R N -0.604 119.921 120.500 0.041 0.000 2.778 271 R HA 0.714 5.158 4.340 0.174 0.000 0.277 271 R C 1.429 177.739 176.300 0.018 0.000 0.977 271 R CA -0.943 55.174 56.100 0.028 0.000 0.950 271 R CB 1.283 31.612 30.300 0.050 0.000 1.165 271 R HN 0.053 nan 8.270 nan 0.000 0.474 272 L N 1.059 122.289 121.223 0.013 0.000 2.072 272 L HA -0.176 4.268 4.340 0.174 0.000 0.205 272 L C 1.716 178.591 176.870 0.009 0.000 1.079 272 L CA 1.375 56.225 54.840 0.016 0.000 0.752 272 L CB -0.470 41.597 42.059 0.014 0.000 0.906 272 L HN 0.763 nan 8.230 nan 0.000 0.436 273 D N -0.555 119.851 120.400 0.010 0.000 2.117 273 D HA -0.207 4.538 4.640 0.174 0.000 0.197 273 D C 1.882 178.172 176.300 -0.017 0.000 0.987 273 D CA 2.015 56.018 54.000 0.005 0.000 0.829 273 D CB -0.835 39.980 40.800 0.024 0.000 0.961 273 D HN 0.361 nan 8.370 nan 0.000 0.460 274 T N -2.532 112.013 114.554 -0.014 0.000 3.014 274 T HA 0.082 4.536 4.350 0.174 0.000 0.263 274 T C 2.150 176.685 174.700 -0.276 0.000 1.078 274 T CA 0.423 62.468 62.100 -0.091 0.000 1.135 274 T CB -0.362 68.541 68.868 0.058 0.000 0.895 274 T HN 0.059 nan 8.240 nan 0.000 0.480 275 M N -0.069 119.460 119.600 -0.117 0.000 2.175 275 M HA 0.106 4.690 4.480 0.174 0.000 0.264 275 M C 2.371 178.617 176.300 -0.091 0.000 1.063 275 M CA 1.473 56.737 55.300 -0.060 0.000 1.119 275 M CB -0.358 32.285 32.600 0.071 0.000 1.377 275 M HN 0.267 nan 8.290 nan 0.000 0.415 276 M N 0.627 120.172 119.600 -0.093 0.000 2.064 276 M HA -0.053 4.531 4.480 0.174 0.000 0.260 276 M C 2.227 178.400 176.300 -0.211 0.000 1.073 276 M CA 2.236 57.454 55.300 -0.137 0.000 1.124 276 M CB -0.749 31.803 32.600 -0.079 0.000 1.326 276 M HN 0.193 nan 8.290 nan 0.000 0.410 277 A N -1.078 121.625 122.820 -0.194 0.000 1.903 277 A HA -0.238 4.186 4.320 0.174 0.000 0.219 277 A C 2.399 179.815 177.584 -0.280 0.000 1.191 277 A CA 2.613 54.550 52.037 -0.168 0.000 0.638 277 A CB -1.612 17.359 19.000 -0.048 0.000 0.823 277 A HN 0.631 nan 8.150 nan 0.000 0.451 278 S N -1.009 114.299 115.700 -0.653 0.000 2.368 278 S HA -0.152 4.422 4.470 0.174 0.000 0.225 278 S C 1.924 176.339 174.600 -0.308 0.000 1.030 278 S CA 1.590 59.384 58.200 -0.676 0.000 0.999 278 S CB -0.466 62.244 63.200 -0.816 0.000 0.844 278 S HN 0.550 nan 8.310 nan 0.000 0.459 279 L N 1.613 122.620 121.223 -0.360 0.000 2.027 279 L HA 0.123 4.567 4.340 0.174 0.000 0.206 279 L C 2.050 178.708 176.870 -0.353 0.000 1.074 279 L CA 1.767 56.314 54.840 -0.488 0.000 0.745 279 L CB -0.741 40.800 42.059 -0.864 0.000 0.898 279 L HN 0.378 nan 8.230 nan 0.000 0.433 280 L N -0.392 120.661 121.223 -0.284 0.000 2.353 280 L HA -0.201 4.243 4.340 0.174 0.000 0.220 280 L C 2.609 179.399 176.870 -0.133 0.000 1.133 280 L CA 0.997 55.717 54.840 -0.200 0.000 0.798 280 L CB -0.688 41.276 42.059 -0.159 0.000 0.922 280 L HN 0.677 nan 8.230 nan 0.000 0.445 281 C N -1.712 117.535 119.300 -0.088 0.000 2.673 281 C HA 0.164 4.729 4.460 0.174 0.000 0.264 281 C C 1.658 176.634 174.990 -0.023 0.000 1.304 281 C CA -1.303 57.707 59.018 -0.012 0.000 1.727 281 C CB -1.691 26.125 27.740 0.127 0.000 1.932 281 C HN 0.610 nan 8.230 nan 0.000 0.563 282 C N 1.219 120.476 119.300 -0.071 0.000 2.466 282 C HA 0.429 4.993 4.460 0.174 0.000 0.379 282 C C 0.686 175.632 174.990 -0.073 0.000 1.251 282 C CA -0.756 58.220 59.018 -0.070 0.000 2.263 282 C CB -0.470 27.202 27.740 -0.113 0.000 2.511 282 C HN 0.679 nan 8.230 nan 0.000 0.573 283 H N 2.385 121.381 119.070 -0.124 0.000 3.125 283 H HA -0.019 4.638 4.556 0.169 0.000 0.310 283 H C 1.467 176.726 175.328 -0.116 0.000 0.980 283 H CA 1.768 57.749 56.048 -0.111 0.000 1.422 283 H CB 0.780 30.476 29.762 -0.110 0.000 1.432 283 H HN 0.983 nan 8.280 nan 0.000 0.577 284 E N 3.276 123.257 120.200 -0.365 0.000 2.331 284 E HA -0.146 4.309 4.350 0.174 0.000 0.199 284 E C 1.162 177.734 176.600 -0.047 0.000 1.008 284 E CA 1.175 57.452 56.400 -0.205 0.000 0.843 284 E CB 0.146 29.696 29.700 -0.249 0.000 0.761 284 E HN 0.547 nan 8.360 nan 0.000 0.507 285 A N 0.545 123.468 122.820 0.172 0.000 2.127 285 A HA 0.177 4.601 4.320 0.174 0.000 0.204 285 A C 1.930 179.560 177.584 0.076 0.000 1.243 285 A CA 0.354 52.479 52.037 0.147 0.000 0.887 285 A CB 0.323 19.437 19.000 0.190 0.000 0.933 285 A HN 0.588 nan 8.150 nan 0.000 0.479 286 C N -2.052 117.300 119.300 0.087 0.000 3.486 286 C HA 0.608 5.173 4.460 0.174 0.000 0.264 286 C C 1.036 175.940 174.990 -0.143 0.000 1.756 286 C CA -0.366 58.608 59.018 -0.074 0.000 1.764 286 C CB -0.694 26.945 27.740 -0.168 0.000 3.238 286 C HN 0.501 nan 8.230 nan 0.000 0.524 287 G N 0.946 109.692 108.800 -0.091 0.000 2.425 287 G HA2 0.569 4.634 3.960 0.174 0.000 0.302 287 G HA3 0.569 4.634 3.960 0.174 0.000 0.302 287 G C -0.730 174.064 174.900 -0.176 0.000 1.159 287 G CA 0.068 45.063 45.100 -0.175 0.000 0.865 287 G HN 0.366 nan 8.290 nan 0.000 0.515 288 T N 0.181 114.601 114.554 -0.222 0.000 2.841 288 T HA 0.533 4.987 4.350 0.174 0.000 0.285 288 T C -0.370 174.275 174.700 -0.091 0.000 0.991 288 T CA -0.370 61.675 62.100 -0.092 0.000 0.966 288 T CB 1.584 70.463 68.868 0.018 0.000 0.962 288 T HN 0.513 nan 8.240 nan 0.000 0.438 289 S N 2.408 118.090 115.700 -0.029 0.000 2.478 289 S HA 0.671 5.246 4.470 0.174 0.000 0.312 289 S C -0.699 173.969 174.600 0.113 0.000 1.094 289 S CA -0.563 57.622 58.200 -0.026 0.000 1.081 289 S CB 0.596 63.744 63.200 -0.085 0.000 1.007 289 S HN 0.482 nan 8.310 nan 0.000 0.475 290 V N 6.715 126.598 119.914 -0.052 0.000 2.384 290 V HA 0.461 4.686 4.120 0.174 0.000 0.287 290 V C -0.101 176.050 176.094 0.095 0.000 1.020 290 V CA -0.677 61.631 62.300 0.013 0.000 0.850 290 V CB 1.303 33.106 31.823 -0.033 0.000 0.987 290 V HN 0.829 nan 8.190 nan 0.000 0.436 291 I N 4.910 125.516 120.570 0.061 0.000 2.396 291 I HA 0.200 4.474 4.170 0.174 0.000 0.289 291 I C 0.725 176.875 176.117 0.056 0.000 1.056 291 I CA 0.186 61.513 61.300 0.045 0.000 1.365 291 I CB 1.415 39.367 38.000 -0.080 0.000 1.407 291 I HN 0.415 nan 8.210 nan 0.000 0.509 292 V N 5.094 125.069 119.914 0.102 0.000 3.371 292 V HA 0.176 4.400 4.120 0.174 0.000 0.246 292 V C 1.137 177.281 176.094 0.084 0.000 1.303 292 V CA 0.155 62.520 62.300 0.108 0.000 1.156 292 V CB 0.539 32.459 31.823 0.160 0.000 0.929 292 V HN 0.837 nan 8.190 nan 0.000 0.459 293 G N 0.816 109.669 108.800 0.089 0.000 2.432 293 G HA2 0.419 4.483 3.960 0.174 0.000 0.257 293 G HA3 0.419 4.483 3.960 0.174 0.000 0.257 293 G C -0.443 174.483 174.900 0.042 0.000 1.238 293 G CA -0.055 45.098 45.100 0.088 0.000 0.838 293 G HN 0.075 nan 8.290 nan 0.000 0.547 294 V N 5.633 125.576 119.914 0.048 0.000 2.427 294 V HA 0.187 4.412 4.120 0.174 0.000 0.268 294 V C -1.235 174.786 176.094 -0.122 0.000 1.046 294 V CA -1.089 61.194 62.300 -0.027 0.000 0.970 294 V CB 1.019 32.846 31.823 0.007 0.000 1.001 294 V HN 0.689 nan 8.190 nan 0.000 0.476 295 P HA 0.286 nan 4.420 nan 0.000 0.274 295 P C -2.694 174.514 177.300 -0.153 0.000 1.246 295 P CA -1.780 61.254 63.100 -0.111 0.000 0.795 295 P CB 0.255 31.913 31.700 -0.070 0.000 1.006 296 P HA 0.084 nan 4.420 nan 0.000 0.276 296 P C -0.141 177.116 177.300 -0.071 0.000 1.235 296 P CA -0.009 63.022 63.100 -0.115 0.000 0.772 296 P CB 0.097 31.751 31.700 -0.077 0.000 0.871 297 A N 3.742 126.526 122.820 -0.060 0.000 2.570 297 A HA -0.054 4.371 4.320 0.174 0.000 0.274 297 A C 1.322 178.890 177.584 -0.027 0.000 0.943 297 A CA 1.162 53.179 52.037 -0.034 0.000 0.983 297 A CB -1.371 17.618 19.000 -0.019 0.000 0.802 297 A HN 0.616 nan 8.150 nan 0.000 0.456 298 S N -0.056 115.629 115.700 -0.025 0.000 3.257 298 S HA -0.223 4.351 4.470 0.174 0.000 0.300 298 S C 0.386 174.975 174.600 -0.019 0.000 1.275 298 S CA 1.665 59.853 58.200 -0.020 0.000 1.023 298 S CB -1.315 61.877 63.200 -0.013 0.000 1.180 298 S HN 1.114 nan 8.310 nan 0.000 0.660 299 Q N 2.110 121.896 119.800 -0.024 0.000 2.304 299 Q HA 0.451 4.896 4.340 0.174 0.000 0.260 299 Q C -0.241 175.750 176.000 -0.015 0.000 0.965 299 Q CA 0.212 56.004 55.803 -0.018 0.000 0.898 299 Q CB 0.501 29.225 28.738 -0.022 0.000 1.196 299 Q HN 0.346 nan 8.270 nan 0.000 0.402 300 N N 3.158 121.855 118.700 -0.005 0.000 2.361 300 N HA 0.433 5.277 4.740 0.174 0.000 0.302 300 N C -0.928 174.593 175.510 0.018 0.000 1.074 300 N CA -0.468 52.584 53.050 0.003 0.000 0.850 300 N CB 1.224 39.712 38.487 0.002 0.000 1.228 300 N HN 0.504 nan 8.380 nan 0.000 0.491 301 L N 0.237 121.484 121.223 0.040 0.000 2.399 301 L HA 0.401 4.845 4.340 0.174 0.000 0.265 301 L C 0.746 177.652 176.870 0.059 0.000 1.089 301 L CA -0.467 54.412 54.840 0.066 0.000 0.802 301 L CB 1.220 43.365 42.059 0.144 0.000 1.180 301 L HN 0.436 nan 8.230 nan 0.000 0.454 302 S N 3.148 118.874 115.700 0.043 0.000 2.669 302 S HA 0.603 5.177 4.470 0.174 0.000 0.315 302 S C -0.716 173.895 174.600 0.018 0.000 1.106 302 S CA -0.689 57.528 58.200 0.028 0.000 1.107 302 S CB 0.169 63.376 63.200 0.011 0.000 0.990 302 S HN 0.433 nan 8.310 nan 0.000 0.471 303 I N 2.532 123.120 120.570 0.031 0.000 2.569 303 I HA 0.620 4.895 4.170 0.174 0.000 0.296 303 I C -0.405 175.707 176.117 -0.008 0.000 1.028 303 I CA -0.894 60.404 61.300 -0.003 0.000 1.082 303 I CB 1.817 39.818 38.000 0.003 0.000 1.264 303 I HN 0.430 nan 8.210 nan 0.000 0.429 304 N N 6.306 124.983 118.700 -0.037 0.000 2.422 304 N HA 0.319 5.163 4.740 0.174 0.000 0.264 304 N C -1.899 173.590 175.510 -0.035 0.000 1.063 304 N CA -1.797 51.234 53.050 -0.032 0.000 0.959 304 N CB 1.568 40.029 38.487 -0.043 0.000 1.087 304 N HN 0.474 nan 8.380 nan 0.000 0.483 305 P HA -0.117 nan 4.420 nan 0.000 0.222 305 P C 1.362 178.647 177.300 -0.025 0.000 1.142 305 P CA 0.759 63.854 63.100 -0.007 0.000 0.788 305 P CB 0.226 31.929 31.700 0.004 0.000 0.767 306 M N -0.939 118.640 119.600 -0.035 0.000 2.149 306 M HA -0.118 4.466 4.480 0.174 0.000 0.261 306 M C 1.731 177.994 176.300 -0.063 0.000 1.064 306 M CA 1.612 56.886 55.300 -0.043 0.000 1.102 306 M CB -1.377 31.197 32.600 -0.044 0.000 1.369 306 M HN -0.122 nan 8.290 nan 0.000 0.408 307 L N -1.305 119.867 121.223 -0.086 0.000 2.189 307 L HA -0.255 4.189 4.340 0.174 0.000 0.214 307 L C 2.069 178.868 176.870 -0.119 0.000 1.097 307 L CA 1.002 55.766 54.840 -0.126 0.000 0.764 307 L CB -0.712 41.237 42.059 -0.183 0.000 0.900 307 L HN 0.346 nan 8.230 nan 0.000 0.436 308 L N -1.675 119.501 121.223 -0.080 0.000 2.221 308 L HA -0.086 4.359 4.340 0.174 0.000 0.202 308 L C 2.316 179.168 176.870 -0.030 0.000 1.074 308 L CA 0.076 54.888 54.840 -0.047 0.000 0.795 308 L CB -0.286 41.774 42.059 0.001 0.000 0.960 308 L HN 0.149 nan 8.230 nan 0.000 0.458 309 L N 0.589 121.796 121.223 -0.026 0.000 2.263 309 L HA -0.204 4.240 4.340 0.174 0.000 0.216 309 L C 2.555 179.411 176.870 -0.022 0.000 1.111 309 L CA 2.214 57.043 54.840 -0.019 0.000 0.773 309 L CB -0.662 41.386 42.059 -0.018 0.000 0.906 309 L HN 0.412 nan 8.230 nan 0.000 0.439 310 T N -4.364 110.170 114.554 -0.034 0.000 2.951 310 T HA 0.200 4.654 4.350 0.174 0.000 0.268 310 T C 1.452 176.140 174.700 -0.019 0.000 1.073 310 T CA 0.726 62.807 62.100 -0.032 0.000 1.134 310 T CB -0.104 68.732 68.868 -0.052 0.000 0.884 310 T HN 0.482 nan 8.240 nan 0.000 0.479 311 G N 0.504 109.291 108.800 -0.022 0.000 2.834 311 G HA2 -0.040 4.024 3.960 0.174 0.000 0.217 311 G HA3 -0.040 4.024 3.960 0.174 0.000 0.217 311 G C 0.049 174.936 174.900 -0.022 0.000 0.974 311 G CA -0.827 44.264 45.100 -0.014 0.000 0.826 311 G HN 0.470 nan 8.290 nan 0.000 0.584 312 R N 0.722 121.198 120.500 -0.039 0.000 2.594 312 R HA 0.524 4.968 4.340 0.174 0.000 0.272 312 R C -0.455 175.838 176.300 -0.012 0.000 1.074 312 R CA 0.507 56.576 56.100 -0.052 0.000 1.105 312 R CB 0.602 30.839 30.300 -0.105 0.000 1.008 312 R HN 0.094 nan 8.270 nan 0.000 0.472 313 T N 2.479 117.032 114.554 -0.000 0.000 2.791 313 T HA 0.178 4.632 4.350 0.174 0.000 0.288 313 T C -1.395 173.387 174.700 0.137 0.000 0.999 313 T CA -0.461 61.674 62.100 0.057 0.000 0.952 313 T CB 0.598 69.490 68.868 0.040 0.000 0.938 313 T HN 0.403 nan 8.240 nan 0.000 0.444 314 W N 6.348 127.617 121.300 -0.052 0.000 2.411 314 W HA 0.540 5.178 4.660 -0.037 0.000 0.317 314 W C -0.419 176.071 176.519 -0.049 0.000 1.030 314 W CA -1.803 55.507 57.345 -0.059 0.000 1.239 314 W CB 0.572 29.997 29.460 -0.059 0.000 1.304 314 W HN 0.625 nan 8.180 nan 0.000 0.437 315 K N 4.072 124.524 120.400 0.087 0.000 2.433 315 K HA 1.002 5.426 4.320 0.174 0.000 0.252 315 K C -0.267 176.248 176.600 -0.142 0.000 1.015 315 K CA -1.245 54.998 56.287 -0.073 0.000 0.860 315 K CB 2.098 34.592 32.500 -0.010 0.000 1.359 315 K HN 0.454 nan 8.250 nan 0.000 0.452 316 G N -0.775 107.938 108.800 -0.145 0.000 2.690 316 G HA2 0.775 4.839 3.960 0.174 0.000 0.291 316 G HA3 0.775 4.839 3.960 0.174 0.000 0.291 316 G C -1.783 173.066 174.900 -0.084 0.000 1.403 316 G CA -0.602 44.421 45.100 -0.127 0.000 0.864 316 G HN 0.792 nan 8.290 nan 0.000 0.480 317 A N -1.050 121.741 122.820 -0.048 0.000 2.567 317 A HA 0.827 5.251 4.320 0.174 0.000 0.291 317 A C -0.862 176.743 177.584 0.034 0.000 1.048 317 A CA 0.032 52.056 52.037 -0.021 0.000 0.661 317 A CB 0.991 20.002 19.000 0.018 0.000 1.288 317 A HN 2.245 nan 8.150 nan 0.000 0.424 318 V N -2.061 117.903 119.914 0.083 0.000 2.769 318 V HA 0.783 5.008 4.120 0.174 0.000 0.312 318 V C 0.474 176.774 176.094 0.343 0.000 1.058 318 V CA -0.305 62.123 62.300 0.212 0.000 0.952 318 V CB 0.949 32.925 31.823 0.255 0.000 1.019 318 V HN 1.677 nan 8.190 nan 0.000 0.445 319 Y N 2.439 122.937 120.300 0.331 0.000 4.324 319 Y HA -0.186 4.466 4.550 0.170 0.000 0.224 319 Y C 1.650 177.710 175.900 0.267 0.000 1.113 319 Y CA 1.575 59.838 58.100 0.271 0.000 1.887 319 Y CB -1.268 37.215 38.460 0.038 0.000 1.602 319 Y HN 2.036 nan 8.280 nan 0.000 0.654 320 G N -0.725 108.284 108.800 0.348 0.000 2.283 320 G HA2 0.062 4.126 3.960 0.174 0.000 0.280 320 G HA3 0.062 4.126 3.960 0.174 0.000 0.280 320 G C 1.674 176.594 174.900 0.034 0.000 1.029 320 G CA 1.237 46.461 45.100 0.206 0.000 0.840 320 G HN 2.014 nan 8.290 nan 0.000 0.505 321 G N -2.093 106.747 108.800 0.067 0.000 2.189 321 G HA2 -0.262 3.803 3.960 0.174 0.000 0.267 321 G HA3 -0.262 3.803 3.960 0.174 0.000 0.267 321 G C 0.429 175.287 174.900 -0.070 0.000 0.975 321 G CA 0.582 45.662 45.100 -0.035 0.000 0.644 321 G HN 1.207 nan 8.290 nan 0.000 0.537 322 F N 1.628 121.581 119.950 0.005 0.000 2.504 322 F HA 0.391 5.026 4.527 0.180 0.000 0.369 322 F C 1.323 177.023 175.800 -0.167 0.000 1.082 322 F CA -0.019 57.931 58.000 -0.083 0.000 1.216 322 F CB 0.807 39.724 39.000 -0.137 0.000 1.108 322 F HN -0.089 nan 8.300 nan 0.000 0.554 323 K N 3.214 123.660 120.400 0.077 0.000 2.294 323 K HA 0.041 4.465 4.320 0.174 0.000 0.288 323 K C 1.293 177.823 176.600 -0.116 0.000 1.072 323 K CA 0.158 56.432 56.287 -0.022 0.000 0.960 323 K CB 0.472 32.972 32.500 -0.001 0.000 1.043 323 K HN 0.839 nan 8.250 nan 0.000 0.455 324 S N 3.506 119.035 115.700 -0.284 0.000 2.401 324 S HA -0.366 4.209 4.470 0.174 0.000 0.236 324 S C 1.902 176.343 174.600 -0.265 0.000 1.058 324 S CA 1.708 59.626 58.200 -0.470 0.000 1.151 324 S CB -0.244 62.670 63.200 -0.477 0.000 1.049 324 S HN 0.691 nan 8.310 nan 0.000 0.432 325 K N 1.279 121.588 120.400 -0.152 0.000 2.209 325 K HA -0.073 4.352 4.320 0.174 0.000 0.204 325 K C 2.225 178.780 176.600 -0.074 0.000 1.048 325 K CA 1.503 57.732 56.287 -0.096 0.000 0.940 325 K CB -0.093 32.370 32.500 -0.062 0.000 0.729 325 K HN 0.692 nan 8.250 nan 0.000 0.451 326 E N -1.244 118.918 120.200 -0.063 0.000 2.102 326 E HA -0.016 4.438 4.350 0.174 0.000 0.190 326 E C 2.025 178.607 176.600 -0.030 0.000 0.971 326 E CA 0.719 57.102 56.400 -0.029 0.000 0.821 326 E CB 0.016 29.715 29.700 -0.002 0.000 0.777 326 E HN 0.432 nan 8.360 nan 0.000 0.460 327 G N 2.165 110.939 108.800 -0.043 0.000 2.404 327 G HA2 -0.203 3.861 3.960 0.174 0.000 0.215 327 G HA3 -0.203 3.861 3.960 0.174 0.000 0.215 327 G C 1.575 176.326 174.900 -0.249 0.000 1.174 327 G CA 0.451 45.497 45.100 -0.090 0.000 0.780 327 G HN 0.032 nan 8.290 nan 0.000 0.537 328 I N 2.124 122.540 120.570 -0.257 0.000 2.118 328 I HA -0.124 4.151 4.170 0.174 0.000 0.241 328 I C 0.104 176.155 176.117 -0.110 0.000 1.070 328 I CA 1.231 62.411 61.300 -0.200 0.000 1.327 328 I CB -2.082 35.829 38.000 -0.148 0.000 1.034 328 I HN 0.129 nan 8.210 nan 0.000 0.405 329 P HA -0.153 nan 4.420 nan 0.000 0.215 329 P C 1.722 179.010 177.300 -0.020 0.000 1.153 329 P CA 1.620 64.697 63.100 -0.039 0.000 0.853 329 P CB -0.057 31.625 31.700 -0.030 0.000 0.788 330 K N -0.947 119.443 120.400 -0.017 0.000 2.063 330 K HA -0.136 4.288 4.320 0.174 0.000 0.208 330 K C 1.902 178.525 176.600 0.038 0.000 1.048 330 K CA 1.146 57.444 56.287 0.019 0.000 0.928 330 K CB -0.895 31.631 32.500 0.044 0.000 0.713 330 K HN 0.045 nan 8.250 nan 0.000 0.442 331 L N 0.810 122.034 121.223 0.002 0.000 2.083 331 L HA -0.155 4.290 4.340 0.174 0.000 0.209 331 L C 2.215 179.174 176.870 0.149 0.000 1.083 331 L CA 1.373 56.265 54.840 0.087 0.000 0.752 331 L CB -0.587 41.443 42.059 -0.050 0.000 0.899 331 L HN -0.040 nan 8.230 nan 0.000 0.433 332 V N -0.676 119.268 119.914 0.050 0.000 2.358 332 V HA -0.229 3.996 4.120 0.174 0.000 0.246 332 V C 2.664 178.787 176.094 0.048 0.000 1.047 332 V CA 1.379 63.695 62.300 0.027 0.000 1.035 332 V CB -0.984 30.825 31.823 -0.023 0.000 0.658 332 V HN 0.489 nan 8.190 nan 0.000 0.452 333 A N -0.044 122.793 122.820 0.030 0.000 1.933 333 A HA -0.240 4.185 4.320 0.174 0.000 0.218 333 A C 1.950 179.531 177.584 -0.005 0.000 1.175 333 A CA 1.984 54.030 52.037 0.014 0.000 0.628 333 A CB -0.570 18.439 19.000 0.015 0.000 0.814 333 A HN 0.537 nan 8.150 nan 0.000 0.444 334 D N -1.050 119.363 120.400 0.022 0.000 2.117 334 D HA -0.130 4.615 4.640 0.174 0.000 0.197 334 D C 1.589 177.734 176.300 -0.259 0.000 0.987 334 D CA 1.249 55.244 54.000 -0.008 0.000 0.829 334 D CB -0.466 40.446 40.800 0.186 0.000 0.961 334 D HN 0.514 nan 8.370 nan 0.000 0.460 335 F N 1.017 120.633 119.950 -0.557 0.000 2.102 335 F HA -0.169 4.461 4.527 0.173 0.000 0.298 335 F C 2.187 177.706 175.800 -0.467 0.000 1.105 335 F CA 1.175 58.640 58.000 -0.891 0.000 1.239 335 F CB -0.088 38.485 39.000 -0.711 0.000 0.991 335 F HN -0.195 nan 8.300 nan 0.000 0.474 336 M N 0.333 119.861 119.600 -0.120 0.000 2.213 336 M HA -0.114 4.471 4.480 0.174 0.000 0.263 336 M C 2.265 178.438 176.300 -0.212 0.000 1.062 336 M CA 1.502 56.725 55.300 -0.129 0.000 1.105 336 M CB -1.712 30.884 32.600 -0.007 0.000 1.385 336 M HN 0.350 nan 8.290 nan 0.000 0.417 337 A N -0.531 122.171 122.820 -0.196 0.000 2.238 337 A HA 0.004 4.429 4.320 0.174 0.000 0.208 337 A C 1.106 178.561 177.584 -0.215 0.000 1.177 337 A CA 0.346 52.287 52.037 -0.160 0.000 0.804 337 A CB -0.281 18.662 19.000 -0.094 0.000 0.823 337 A HN 0.560 nan 8.150 nan 0.000 0.482 338 K N -1.647 118.534 120.400 -0.366 0.000 3.339 338 K HA -0.200 4.224 4.320 0.174 0.000 0.299 338 K C 0.722 177.151 176.600 -0.285 0.000 1.270 338 K CA 1.117 57.165 56.287 -0.398 0.000 0.875 338 K CB -1.363 30.974 32.500 -0.271 0.000 1.298 338 K HN 0.602 nan 8.250 nan 0.000 0.485 339 K N 0.011 120.259 120.400 -0.252 0.000 2.209 339 K HA -0.112 4.313 4.320 0.174 0.000 0.204 339 K C 0.830 177.473 176.600 0.072 0.000 1.048 339 K CA 1.802 58.062 56.287 -0.046 0.000 0.940 339 K CB -0.109 32.432 32.500 0.069 0.000 0.729 339 K HN 0.392 nan 8.250 nan 0.000 0.451 340 F N -3.287 116.599 119.950 -0.107 0.000 2.686 340 F HA 0.510 5.143 4.527 0.177 0.000 0.311 340 F C -0.766 174.922 175.800 -0.187 0.000 1.128 340 F CA -1.305 56.639 58.000 -0.093 0.000 0.946 340 F CB 1.431 40.396 39.000 -0.058 0.000 1.336 340 F HN -0.380 nan 8.300 nan 0.000 0.457 341 S N 0.685 116.463 115.700 0.129 0.000 2.638 341 S HA 0.731 5.305 4.470 0.174 0.000 0.302 341 S C -0.447 174.288 174.600 0.224 0.000 1.096 341 S CA -0.774 57.444 58.200 0.030 0.000 0.953 341 S CB 1.685 64.871 63.200 -0.023 0.000 1.107 341 S HN 0.821 nan 8.310 nan 0.000 0.503 342 L N 1.796 123.165 121.223 0.242 0.000 2.966 342 L HA 0.327 4.772 4.340 0.174 0.000 0.262 342 L C 0.920 177.867 176.870 0.128 0.000 1.165 342 L CA -0.125 54.822 54.840 0.177 0.000 0.978 342 L CB 0.043 42.192 42.059 0.149 0.000 1.337 342 L HN 0.507 nan 8.230 nan 0.000 0.563 343 D N 1.856 122.322 120.400 0.110 0.000 2.106 343 D HA -0.222 4.522 4.640 0.174 0.000 0.191 343 D C 2.245 178.580 176.300 0.059 0.000 0.997 343 D CA 1.860 55.901 54.000 0.069 0.000 0.834 343 D CB 0.086 40.911 40.800 0.041 0.000 0.956 343 D HN 0.316 nan 8.370 nan 0.000 0.448 344 A N 0.276 123.137 122.820 0.067 0.000 2.024 344 A HA -0.129 4.296 4.320 0.174 0.000 0.220 344 A C 2.344 179.972 177.584 0.073 0.000 1.164 344 A CA 0.948 53.024 52.037 0.065 0.000 0.643 344 A CB -0.606 18.439 19.000 0.075 0.000 0.806 344 A HN 0.257 nan 8.150 nan 0.000 0.451 345 L N -0.882 120.394 121.223 0.089 0.000 2.209 345 L HA 0.127 4.571 4.340 0.174 0.000 0.207 345 L C 0.340 177.254 176.870 0.074 0.000 1.094 345 L CA 0.223 55.119 54.840 0.093 0.000 0.790 345 L CB -0.285 41.846 42.059 0.121 0.000 0.932 345 L HN 0.238 nan 8.230 nan 0.000 0.447 346 I N 0.930 121.537 120.570 0.062 0.000 2.329 346 I HA -0.026 4.249 4.170 0.174 0.000 0.295 346 I C 1.410 177.545 176.117 0.029 0.000 1.109 346 I CA -0.043 61.286 61.300 0.048 0.000 1.297 346 I CB 1.074 39.098 38.000 0.039 0.000 1.433 346 I HN 0.152 nan 8.210 nan 0.000 0.509 347 T N 0.892 115.476 114.554 0.051 0.000 3.039 347 T HA 0.146 4.601 4.350 0.174 0.000 0.250 347 T C 0.490 175.065 174.700 -0.209 0.000 1.052 347 T CA 0.388 62.470 62.100 -0.031 0.000 1.125 347 T CB 0.020 68.934 68.868 0.078 0.000 0.908 347 T HN 0.473 nan 8.240 nan 0.000 0.473 348 H N -0.539 118.520 119.070 -0.019 0.000 2.851 348 H HA 0.761 5.421 4.556 0.173 0.000 0.372 348 H C -1.399 173.910 175.328 -0.032 0.000 1.158 348 H CA -0.785 55.246 56.048 -0.028 0.000 1.159 348 H CB 2.282 32.019 29.762 -0.041 0.000 1.757 348 H HN 0.032 nan 8.280 nan 0.000 0.546 349 V N 3.682 123.646 119.914 0.084 0.000 2.588 349 V HA 0.488 4.713 4.120 0.174 0.000 0.304 349 V C -0.726 175.376 176.094 0.014 0.000 1.042 349 V CA -0.578 61.740 62.300 0.031 0.000 0.877 349 V CB 1.652 33.482 31.823 0.011 0.000 0.996 349 V HN 0.499 nan 8.190 nan 0.000 0.425 350 L N 5.740 126.953 121.223 -0.018 0.000 2.465 350 L HA 0.602 5.046 4.340 0.174 0.000 0.257 350 L C -2.646 174.179 176.870 -0.074 0.000 0.988 350 L CA -1.821 52.992 54.840 -0.045 0.000 0.827 350 L CB 3.584 45.603 42.059 -0.067 0.000 1.397 350 L HN 0.396 nan 8.230 nan 0.000 0.410 351 P HA 0.028 nan 4.420 nan 0.000 0.274 351 P C 0.602 177.812 177.300 -0.151 0.000 1.231 351 P CA -0.189 62.855 63.100 -0.093 0.000 0.790 351 P CB 0.721 32.382 31.700 -0.065 0.000 0.951 352 F N 2.221 121.931 119.950 -0.400 0.000 2.192 352 F HA -0.271 4.360 4.527 0.173 0.000 0.301 352 F C 1.762 177.356 175.800 -0.342 0.000 1.079 352 F CA 1.716 59.393 58.000 -0.539 0.000 1.303 352 F CB -0.138 38.293 39.000 -0.948 0.000 1.024 352 F HN 0.255 nan 8.300 nan 0.000 0.494 353 E N 0.572 120.538 120.200 -0.391 0.000 2.209 353 E HA -0.185 4.270 4.350 0.174 0.000 0.196 353 E C 1.190 177.577 176.600 -0.354 0.000 0.993 353 E CA 1.279 57.444 56.400 -0.393 0.000 0.819 353 E CB -0.228 29.367 29.700 -0.174 0.000 0.745 353 E HN 0.403 nan 8.360 nan 0.000 0.477 354 K N 0.409 120.639 120.400 -0.284 0.000 2.708 354 K HA 0.190 4.614 4.320 0.174 0.000 0.219 354 K C 1.310 177.759 176.600 -0.251 0.000 1.068 354 K CA -0.168 55.989 56.287 -0.217 0.000 1.212 354 K CB 0.040 32.454 32.500 -0.142 0.000 0.978 354 K HN 0.157 nan 8.250 nan 0.000 0.475 355 I N 1.051 121.381 120.570 -0.399 0.000 2.194 355 I HA -0.400 3.874 4.170 0.174 0.000 0.246 355 I C 1.540 177.549 176.117 -0.180 0.000 1.093 355 I CA 1.525 62.577 61.300 -0.415 0.000 1.355 355 I CB 0.101 37.623 38.000 -0.796 0.000 1.046 355 I HN 0.374 nan 8.210 nan 0.000 0.413 356 N N 0.656 119.268 118.700 -0.147 0.000 2.149 356 N HA -0.270 4.574 4.740 0.174 0.000 0.188 356 N C 1.743 177.248 175.510 -0.007 0.000 1.019 356 N CA 1.572 54.614 53.050 -0.015 0.000 0.857 356 N CB -0.296 38.174 38.487 -0.029 0.000 0.997 356 N HN 0.557 nan 8.380 nan 0.000 0.426 357 E N 0.153 120.313 120.200 -0.066 0.000 2.106 357 E HA -0.087 4.368 4.350 0.174 0.000 0.192 357 E C 1.929 178.463 176.600 -0.110 0.000 0.984 357 E CA 0.960 57.310 56.400 -0.083 0.000 0.806 357 E CB -0.165 29.480 29.700 -0.091 0.000 0.750 357 E HN 0.352 nan 8.360 nan 0.000 0.458 358 G N 0.016 108.753 108.800 -0.106 0.000 2.422 358 G HA2 -0.246 3.819 3.960 0.174 0.000 0.218 358 G HA3 -0.246 3.819 3.960 0.174 0.000 0.218 358 G C 1.178 175.936 174.900 -0.237 0.000 1.146 358 G CA 0.540 45.537 45.100 -0.171 0.000 0.769 358 G HN 0.216 nan 8.290 nan 0.000 0.547 359 F N 1.459 121.255 119.950 -0.256 0.000 2.259 359 F HA 0.061 4.692 4.527 0.173 0.000 0.298 359 F C 2.421 177.834 175.800 -0.646 0.000 1.088 359 F CA 0.969 58.753 58.000 -0.359 0.000 1.358 359 F CB -0.069 38.791 39.000 -0.234 0.000 1.040 359 F HN 0.065 nan 8.300 nan 0.000 0.505 360 D N 0.414 120.649 120.400 -0.275 0.000 2.104 360 D HA -0.177 4.568 4.640 0.174 0.000 0.194 360 D C 2.468 178.661 176.300 -0.178 0.000 0.994 360 D CA 1.299 55.160 54.000 -0.231 0.000 0.830 360 D CB -0.560 40.179 40.800 -0.102 0.000 0.959 360 D HN 0.248 nan 8.370 nan 0.000 0.452 361 L N 0.250 121.347 121.223 -0.210 0.000 2.042 361 L HA -0.185 4.259 4.340 0.174 0.000 0.210 361 L C 2.541 179.313 176.870 -0.164 0.000 1.076 361 L CA 0.495 55.198 54.840 -0.228 0.000 0.749 361 L CB -0.408 41.408 42.059 -0.405 0.000 0.893 361 L HN 0.058 nan 8.230 nan 0.000 0.432 362 L N -0.533 120.574 121.223 -0.192 0.000 2.012 362 L HA -0.266 4.178 4.340 0.174 0.000 0.210 362 L C 2.506 179.425 176.870 0.082 0.000 1.073 362 L CA 1.935 56.719 54.840 -0.094 0.000 0.748 362 L CB -0.635 41.322 42.059 -0.169 0.000 0.891 362 L HN 0.269 nan 8.230 nan 0.000 0.431 363 H N -1.730 117.328 119.070 -0.021 0.000 2.421 363 H HA -0.094 4.566 4.556 0.174 0.000 0.298 363 H C 2.295 177.622 175.328 -0.003 0.000 1.087 363 H CA 0.998 57.052 56.048 0.010 0.000 1.330 363 H CB 0.002 29.788 29.762 0.038 0.000 1.388 363 H HN 0.559 nan 8.280 nan 0.000 0.526 364 S N -0.349 115.410 115.700 0.098 0.000 2.461 364 S HA 0.059 4.633 4.470 0.174 0.000 0.228 364 S C 1.950 176.563 174.600 0.022 0.000 1.005 364 S CA 0.607 58.832 58.200 0.042 0.000 0.942 364 S CB 0.184 63.386 63.200 0.003 0.000 0.776 364 S HN 0.654 nan 8.310 nan 0.000 0.514 365 G N 1.144 109.954 108.800 0.017 0.000 2.143 365 G HA2 -0.227 3.837 3.960 0.174 0.000 0.249 365 G HA3 -0.227 3.837 3.960 0.174 0.000 0.249 365 G C 0.863 175.766 174.900 0.005 0.000 0.981 365 G CA 0.443 45.548 45.100 0.010 0.000 0.665 365 G HN 0.419 nan 8.290 nan 0.000 0.528 366 K N 0.364 120.763 120.400 -0.001 0.000 2.314 366 K HA 0.162 4.586 4.320 0.174 0.000 0.198 366 K C 1.669 178.326 176.600 0.095 0.000 1.045 366 K CA 1.143 57.451 56.287 0.035 0.000 0.988 366 K CB 0.145 32.662 32.500 0.028 0.000 0.783 366 K HN 0.759 nan 8.250 nan 0.000 0.484 367 S N -0.718 114.984 115.700 0.003 0.000 2.690 367 S HA 0.487 5.061 4.470 0.174 0.000 0.291 367 S C 1.160 175.786 174.600 0.045 0.000 1.138 367 S CA -0.873 57.357 58.200 0.049 0.000 1.013 367 S CB 1.637 64.743 63.200 -0.156 0.000 1.053 367 S HN -0.030 nan 8.310 nan 0.000 0.539 368 I N -0.216 120.400 120.570 0.077 0.000 4.300 368 I HA 0.319 4.593 4.170 0.174 0.000 0.234 368 I C 0.382 176.518 176.117 0.032 0.000 1.037 368 I CA -0.306 61.027 61.300 0.055 0.000 1.620 368 I CB 0.170 38.214 38.000 0.072 0.000 1.514 368 I HN 0.370 nan 8.210 nan 0.000 0.462 369 R N 1.555 122.086 120.500 0.051 0.000 2.393 369 R HA 0.412 4.856 4.340 0.174 0.000 0.315 369 R C -1.229 175.091 176.300 0.033 0.000 0.952 369 R CA -0.334 55.780 56.100 0.024 0.000 0.842 369 R CB 1.439 31.762 30.300 0.038 0.000 1.163 369 R HN 0.131 nan 8.270 nan 0.000 0.450 370 T N 2.664 117.206 114.554 -0.020 0.000 2.744 370 T HA 0.305 4.759 4.350 0.174 0.000 0.291 370 T C 0.163 174.851 174.700 -0.021 0.000 0.957 370 T CA -0.362 61.730 62.100 -0.012 0.000 1.002 370 T CB 1.382 70.190 68.868 -0.101 0.000 0.919 370 T HN 0.086 nan 8.240 nan 0.000 0.468 371 V N 5.700 125.618 119.914 0.007 0.000 2.439 371 V HA 0.401 4.626 4.120 0.174 0.000 0.282 371 V C 0.080 176.170 176.094 -0.006 0.000 1.039 371 V CA -0.755 61.551 62.300 0.011 0.000 0.913 371 V CB 1.150 32.985 31.823 0.020 0.000 0.983 371 V HN 0.717 nan 8.190 nan 0.000 0.460 372 L N 4.991 126.208 121.223 -0.010 0.000 2.309 372 L HA 0.589 5.033 4.340 0.174 0.000 0.282 372 L C 0.421 177.240 176.870 -0.085 0.000 1.036 372 L CA -0.345 54.452 54.840 -0.072 0.000 0.806 372 L CB 1.880 43.875 42.059 -0.106 0.000 1.220 372 L HN 0.728 nan 8.230 nan 0.000 0.429 373 T N -1.055 113.431 114.554 -0.114 0.000 2.859 373 T HA 0.655 5.109 4.350 0.174 0.000 0.281 373 T C -0.352 174.254 174.700 -0.158 0.000 1.005 373 T CA -0.576 61.495 62.100 -0.048 0.000 1.025 373 T CB 1.426 70.296 68.868 0.004 0.000 0.977 373 T HN 0.099 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.946 119.950 -0.007 0.000 2.286 374 F HA 0.000 4.631 4.527 0.173 0.000 0.279 374 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 374 F CB 0.000 38.917 39.000 -0.139 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574