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 1yyf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSEMTPREIV SELDKHIIGQ DNAKRSVAIA LRNRWRRMQL NEELRHEVTP DATA SEQUENCE KNILMIGPTG VGKTEIARRL AKLANAPFIK VEATKFTEVG YVGKEVDSII DATA SEQUENCE RDLTDAAVKM VRVQAIEKNR YRAEELAEER ILDVLIPPAK NNWGQTEQQQ DATA SEQUENCE EPSAARQAFR KKLREGQLDD KEIEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXK QKARKLKIKD AMKLLIEEEA AKLVNPEELK QDAIDAVEQH DATA SEQUENCE GIVFIDEIDK ICKRGESSGP DVSREGVQRD LLPLVEGCTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QIAKPSDLIP ELQGRLPIRV ELQALTTSDF ERILTEPNAS DATA SEQUENCE ITVQYKALMA TEGVNIEFTD SGIKRIAEAA WQVNESTENI GARRLHTVLE DATA SEQUENCE RLMEEISYDA SDLSGQNITI DADYVSKHLD ALVADEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 S N 0.614 116.299 115.700 -0.024 0.000 2.297 2 S HA 0.175 4.645 4.470 0.000 0.000 0.200 2 S C 0.498 175.030 174.600 -0.113 0.000 1.011 2 S CA 1.531 59.703 58.200 -0.046 0.000 0.938 2 S CB -0.429 62.763 63.200 -0.013 0.000 0.924 2 S HN 1.001 nan 8.310 nan 0.000 0.504 3 E N 0.694 120.810 120.200 -0.139 0.000 3.439 3 E HA -0.373 3.977 4.350 0.000 0.000 0.385 3 E C 0.190 176.678 176.600 -0.187 0.000 1.557 3 E CA 1.508 57.744 56.400 -0.274 0.000 1.684 3 E CB -1.377 27.907 29.700 -0.692 0.000 1.677 3 E HN 0.763 nan 8.360 nan 0.000 0.455 4 M N -0.404 119.055 119.600 -0.235 0.000 3.391 4 M HA -0.106 4.374 4.480 0.000 0.000 0.116 4 M C -0.425 175.788 176.300 -0.145 0.000 0.999 4 M CA 0.970 56.181 55.300 -0.149 0.000 1.125 4 M CB -0.326 32.222 32.600 -0.086 0.000 1.007 4 M HN 1.032 nan 8.290 nan 0.000 0.495 5 T N 3.214 117.702 114.554 -0.110 0.000 2.909 5 T HA 0.654 5.004 4.350 0.000 0.000 0.289 5 T C -1.873 172.807 174.700 -0.033 0.000 1.005 5 T CA -0.962 61.093 62.100 -0.074 0.000 1.084 5 T CB 1.333 70.167 68.868 -0.057 0.000 0.975 5 T HN 0.496 nan 8.240 nan 0.000 0.509 6 P HA -0.304 nan 4.420 nan 0.000 0.221 6 P C 1.584 178.881 177.300 -0.005 0.000 0.967 6 P CA 1.891 64.998 63.100 0.010 0.000 1.038 6 P CB -0.052 31.661 31.700 0.023 0.000 0.731 7 R N -0.626 119.869 120.500 -0.009 0.000 2.096 7 R HA -0.186 4.154 4.340 0.000 0.000 0.240 7 R C 2.423 178.708 176.300 -0.025 0.000 1.139 7 R CA 1.837 57.927 56.100 -0.015 0.000 0.952 7 R CB -0.589 29.702 30.300 -0.015 0.000 0.854 7 R HN 0.379 nan 8.270 nan 0.000 0.436 8 E N 0.356 120.536 120.200 -0.032 0.000 2.086 8 E HA -0.278 4.072 4.350 0.000 0.000 0.205 8 E C 2.085 178.661 176.600 -0.039 0.000 1.027 8 E CA 1.745 58.122 56.400 -0.040 0.000 0.830 8 E CB -0.385 29.284 29.700 -0.051 0.000 0.751 8 E HN 0.434 nan 8.360 nan 0.000 0.456 9 I N 0.931 121.482 120.570 -0.032 0.000 2.127 9 I HA -0.283 3.887 4.170 0.000 0.000 0.241 9 I C 2.633 178.729 176.117 -0.034 0.000 1.075 9 I CA 0.928 62.212 61.300 -0.027 0.000 1.334 9 I CB -0.536 37.458 38.000 -0.010 0.000 1.040 9 I HN -0.046 nan 8.210 nan 0.000 0.405 10 V N 0.209 120.105 119.914 -0.029 0.000 2.220 10 V HA -0.374 3.746 4.120 0.000 0.000 0.250 10 V C 2.617 178.676 176.094 -0.058 0.000 1.056 10 V CA 2.493 64.771 62.300 -0.036 0.000 1.016 10 V CB -0.658 31.150 31.823 -0.025 0.000 0.639 10 V HN 0.393 nan 8.190 nan 0.000 0.446 11 S N -1.296 114.371 115.700 -0.054 0.000 2.374 11 S HA -0.246 4.224 4.470 0.000 0.000 0.227 11 S C 2.023 176.565 174.600 -0.098 0.000 1.037 11 S CA 1.566 59.727 58.200 -0.064 0.000 1.024 11 S CB -0.355 62.816 63.200 -0.048 0.000 0.861 11 S HN 0.578 nan 8.310 nan 0.000 0.456 12 E N 0.634 120.775 120.200 -0.098 0.000 2.204 12 E HA -0.063 4.287 4.350 0.000 0.000 0.194 12 E C 1.968 178.406 176.600 -0.271 0.000 0.989 12 E CA 0.427 56.744 56.400 -0.139 0.000 0.824 12 E CB -0.156 29.503 29.700 -0.069 0.000 0.756 12 E HN 0.475 nan 8.360 nan 0.000 0.477 13 L N 1.048 122.158 121.223 -0.189 0.000 1.943 13 L HA -0.239 4.101 4.340 0.000 0.000 0.215 13 L C 1.819 178.534 176.870 -0.257 0.000 1.074 13 L CA 1.566 56.282 54.840 -0.207 0.000 0.759 13 L CB -0.745 41.255 42.059 -0.097 0.000 0.888 13 L HN 0.007 nan 8.230 nan 0.000 0.433 14 D N 0.032 120.339 120.400 -0.155 0.000 2.424 14 D HA -0.198 4.442 4.640 0.000 0.000 0.221 14 D C 1.842 178.046 176.300 -0.161 0.000 0.978 14 D CA 0.999 54.928 54.000 -0.118 0.000 0.971 14 D CB -0.269 40.486 40.800 -0.075 0.000 0.869 14 D HN 0.331 nan 8.370 nan 0.000 0.506 15 K N -0.473 119.738 120.400 -0.315 0.000 2.116 15 K HA -0.029 4.291 4.320 0.000 0.000 0.203 15 K C 0.813 177.241 176.600 -0.288 0.000 1.052 15 K CA 0.851 56.931 56.287 -0.344 0.000 0.952 15 K CB 0.221 32.495 32.500 -0.377 0.000 0.729 15 K HN 0.435 nan 8.250 nan 0.000 0.446 16 H N -1.399 117.667 119.070 -0.007 0.000 2.665 16 H HA 0.317 4.873 4.556 0.000 0.000 0.248 16 H C -0.486 174.842 175.328 -0.000 0.000 1.175 16 H CA -0.186 55.861 56.048 -0.003 0.000 0.952 16 H CB 0.168 29.927 29.762 -0.006 0.000 1.883 16 H HN -0.013 nan 8.280 nan 0.000 0.623 17 I N 2.330 122.911 120.570 0.018 0.000 2.649 17 I HA 0.198 4.368 4.170 0.000 0.000 0.275 17 I C -0.213 175.912 176.117 0.014 0.000 1.180 17 I CA -0.426 60.892 61.300 0.030 0.000 1.049 17 I CB 1.463 39.473 38.000 0.017 0.000 1.234 17 I HN 0.021 nan 8.210 nan 0.000 0.506 18 I N 4.695 125.283 120.570 0.029 0.000 2.710 18 I HA 0.247 4.417 4.170 0.000 0.000 0.286 18 I C 1.506 177.632 176.117 0.015 0.000 1.181 18 I CA 0.913 62.224 61.300 0.018 0.000 1.430 18 I CB 0.215 38.233 38.000 0.030 0.000 1.367 18 I HN 0.791 nan 8.210 nan 0.000 0.577 19 G N 4.621 113.421 108.800 0.000 0.000 2.575 19 G HA2 -0.304 3.656 3.960 0.000 0.000 0.267 19 G HA3 -0.304 3.656 3.960 0.000 0.000 0.267 19 G C 0.050 174.951 174.900 0.002 0.000 1.264 19 G CA -0.038 45.060 45.100 -0.002 0.000 0.935 19 G HN 0.731 nan 8.290 nan 0.000 0.568 20 Q N -0.517 119.286 119.800 0.004 0.000 2.453 20 Q HA -0.220 4.120 4.340 0.000 0.000 0.294 20 Q C 1.169 177.173 176.000 0.006 0.000 1.295 20 Q CA 1.591 57.400 55.803 0.010 0.000 0.853 20 Q CB -1.476 27.275 28.738 0.021 0.000 1.193 20 Q HN 0.973 nan 8.270 nan 0.000 0.461 21 D N 0.848 121.248 120.400 -0.001 0.000 2.106 21 D HA -0.210 4.430 4.640 0.000 0.000 0.191 21 D C 1.178 177.479 176.300 0.001 0.000 0.997 21 D CA 1.641 55.639 54.000 -0.004 0.000 0.834 21 D CB 0.082 40.877 40.800 -0.007 0.000 0.956 21 D HN 0.432 nan 8.370 nan 0.000 0.448 22 N N 0.950 119.652 118.700 0.003 0.000 2.096 22 N HA -0.231 4.509 4.740 0.000 0.000 0.195 22 N C 1.871 177.389 175.510 0.013 0.000 1.017 22 N CA 1.594 54.648 53.050 0.007 0.000 0.870 22 N CB -0.430 38.060 38.487 0.005 0.000 1.024 22 N HN 0.350 nan 8.380 nan 0.000 0.434 23 A N 2.521 125.351 122.820 0.016 0.000 1.827 23 A HA -0.213 4.107 4.320 0.000 0.000 0.215 23 A C 2.022 179.621 177.584 0.024 0.000 1.212 23 A CA 1.881 53.933 52.037 0.025 0.000 0.624 23 A CB -0.675 18.341 19.000 0.028 0.000 0.853 23 A HN 0.310 nan 8.150 nan 0.000 0.450 24 K N -0.616 119.793 120.400 0.015 0.000 2.031 24 K HA -0.346 3.974 4.320 0.000 0.000 0.228 24 K C 2.080 178.688 176.600 0.013 0.000 1.050 24 K CA 1.960 58.251 56.287 0.007 0.000 0.980 24 K CB -0.692 31.803 32.500 -0.007 0.000 0.738 24 K HN 0.432 nan 8.250 nan 0.000 0.451 25 R N 0.789 121.295 120.500 0.010 0.000 2.271 25 R HA -0.264 4.076 4.340 0.000 0.000 0.235 25 R C 2.720 179.035 176.300 0.025 0.000 1.112 25 R CA 2.716 58.824 56.100 0.014 0.000 0.886 25 R CB -0.748 29.559 30.300 0.012 0.000 0.934 25 R HN 0.377 nan 8.270 nan 0.000 0.420 26 S N 0.122 115.840 115.700 0.029 0.000 2.444 26 S HA -0.253 4.217 4.470 0.000 0.000 0.225 26 S C 2.043 176.672 174.600 0.049 0.000 1.042 26 S CA 1.817 60.040 58.200 0.038 0.000 1.132 26 S CB -1.215 62.008 63.200 0.039 0.000 1.099 26 S HN 0.502 nan 8.310 nan 0.000 0.417 27 V N 2.473 122.421 119.914 0.056 0.000 2.285 27 V HA -0.364 3.756 4.120 0.000 0.000 0.260 27 V C 2.192 178.323 176.094 0.061 0.000 1.089 27 V CA 2.557 64.897 62.300 0.066 0.000 1.082 27 V CB -1.499 30.358 31.823 0.058 0.000 0.681 27 V HN 0.554 nan 8.190 nan 0.000 0.452 28 A N 0.278 123.124 122.820 0.044 0.000 1.898 28 A HA -0.007 4.313 4.320 0.000 0.000 0.216 28 A C 2.170 179.789 177.584 0.059 0.000 1.181 28 A CA 1.906 53.969 52.037 0.044 0.000 0.620 28 A CB -0.730 18.285 19.000 0.025 0.000 0.819 28 A HN 0.704 nan 8.150 nan 0.000 0.442 29 I N -0.130 120.472 120.570 0.054 0.000 2.800 29 I HA -0.278 3.892 4.170 0.000 0.000 0.266 29 I C 2.530 178.689 176.117 0.070 0.000 1.249 29 I CA 0.839 62.175 61.300 0.059 0.000 1.458 29 I CB -0.165 37.863 38.000 0.048 0.000 1.093 29 I HN 0.386 nan 8.210 nan 0.000 0.466 30 A N 0.107 122.973 122.820 0.077 0.000 1.997 30 A HA 0.018 4.338 4.320 0.000 0.000 0.212 30 A C 2.050 179.690 177.584 0.095 0.000 1.178 30 A CA 0.449 52.537 52.037 0.085 0.000 0.698 30 A CB -0.203 18.856 19.000 0.098 0.000 0.842 30 A HN 0.331 nan 8.150 nan 0.000 0.458 31 L N -0.629 120.659 121.223 0.108 0.000 2.375 31 L HA 0.254 4.595 4.340 0.000 0.000 0.215 31 L C 2.063 179.024 176.870 0.151 0.000 1.108 31 L CA 1.509 56.430 54.840 0.135 0.000 0.830 31 L CB -0.542 41.591 42.059 0.124 0.000 0.959 31 L HN 0.421 nan 8.230 nan 0.000 0.457 32 R N -0.878 119.710 120.500 0.148 0.000 2.075 32 R HA -0.045 4.295 4.340 0.000 0.000 0.220 32 R C 2.026 178.451 176.300 0.208 0.000 1.118 32 R CA 1.144 57.382 56.100 0.230 0.000 0.986 32 R CB -0.157 30.266 30.300 0.205 0.000 0.884 32 R HN 0.276 nan 8.270 nan 0.000 0.439 33 N N 0.524 119.295 118.700 0.118 0.000 2.137 33 N HA -0.239 4.501 4.740 0.000 0.000 0.190 33 N C 1.469 176.993 175.510 0.023 0.000 1.017 33 N CA 1.467 54.552 53.050 0.058 0.000 0.859 33 N CB -0.123 38.392 38.487 0.048 0.000 1.002 33 N HN 0.088 nan 8.380 nan 0.000 0.428 34 R N 0.291 120.808 120.500 0.029 0.000 2.358 34 R HA -0.260 4.080 4.340 0.000 0.000 0.215 34 R C 1.760 178.077 176.300 0.029 0.000 1.059 34 R CA 2.361 58.451 56.100 -0.017 0.000 0.817 34 R CB -1.612 28.668 30.300 -0.033 0.000 0.823 34 R HN 0.468 nan 8.270 nan 0.000 0.424 35 W N 1.358 122.634 121.300 -0.040 0.000 2.278 35 W HA -0.355 4.305 4.660 0.000 0.000 0.336 35 W C 2.237 178.734 176.519 -0.036 0.000 1.322 35 W CA 2.666 59.995 57.345 -0.028 0.000 1.217 35 W CB -1.143 28.314 29.460 -0.005 0.000 1.140 35 W HN 0.308 nan 8.180 nan 0.000 0.465 36 R N 0.081 120.346 120.500 -0.392 0.000 2.288 36 R HA -0.350 3.990 4.340 0.000 0.000 0.239 36 R C 2.400 178.331 176.300 -0.615 0.000 1.109 36 R CA 2.812 58.457 56.100 -0.759 0.000 0.896 36 R CB -1.534 28.603 30.300 -0.273 0.000 0.967 36 R HN 0.399 nan 8.270 nan 0.000 0.420 37 R N -0.955 119.350 120.500 -0.326 0.000 2.407 37 R HA -0.372 3.968 4.340 0.000 0.000 0.206 37 R C 2.120 178.242 176.300 -0.296 0.000 1.053 37 R CA 2.920 58.871 56.100 -0.247 0.000 0.762 37 R CB -0.694 29.485 30.300 -0.202 0.000 0.894 37 R HN 0.264 nan 8.270 nan 0.000 0.388 38 M N 0.374 119.808 119.600 -0.278 0.000 2.422 38 M HA -0.320 4.160 4.480 0.000 0.000 0.252 38 M C 1.397 177.563 176.300 -0.223 0.000 1.058 38 M CA 1.887 57.057 55.300 -0.215 0.000 1.060 38 M CB -0.365 32.153 32.600 -0.136 0.000 1.305 38 M HN 0.311 nan 8.290 nan 0.000 0.435 39 Q N 0.571 120.159 119.800 -0.353 0.000 2.216 39 Q HA -0.025 4.315 4.340 0.000 0.000 0.175 39 Q C 0.451 176.310 176.000 -0.234 0.000 0.816 39 Q CA 0.374 55.992 55.803 -0.309 0.000 1.016 39 Q CB -0.286 28.126 28.738 -0.544 0.000 1.400 39 Q HN 0.584 nan 8.270 nan 0.000 0.373 40 L N -1.041 120.080 121.223 -0.169 0.000 3.776 40 L HA 0.203 4.543 4.340 0.000 0.000 0.190 40 L C 0.828 177.649 176.870 -0.082 0.000 1.238 40 L CA -0.075 54.690 54.840 -0.125 0.000 1.153 40 L CB 0.116 42.103 42.059 -0.120 0.000 1.662 40 L HN 0.316 nan 8.230 nan 0.000 0.759 41 N N -1.376 117.283 118.700 -0.069 0.000 3.451 41 N HA 0.105 4.846 4.740 0.000 0.000 0.272 41 N C 0.587 176.067 175.510 -0.049 0.000 1.395 41 N CA -0.290 52.730 53.050 -0.050 0.000 0.818 41 N CB 1.235 39.702 38.487 -0.033 0.000 3.402 41 N HN -0.103 nan 8.380 nan 0.000 0.400 42 E N 0.299 120.481 120.200 -0.029 0.000 2.288 42 E HA 0.137 4.487 4.350 0.000 0.000 0.200 42 E C 1.421 178.031 176.600 0.017 0.000 0.880 42 E CA 0.469 56.858 56.400 -0.020 0.000 0.971 42 E CB 0.119 29.810 29.700 -0.014 0.000 0.954 42 E HN 0.616 nan 8.360 nan 0.000 0.489 43 E N 0.679 120.889 120.200 0.017 0.000 2.037 43 E HA -0.226 4.125 4.350 0.000 0.000 0.214 43 E C 1.422 178.050 176.600 0.048 0.000 1.041 43 E CA 2.101 58.521 56.400 0.032 0.000 0.872 43 E CB -0.270 29.439 29.700 0.014 0.000 0.785 43 E HN 0.193 nan 8.360 nan 0.000 0.476 44 L N 0.760 121.995 121.223 0.019 0.000 2.552 44 L HA 0.096 4.436 4.340 0.000 0.000 0.227 44 L C 2.534 179.412 176.870 0.013 0.000 1.146 44 L CA 0.551 55.401 54.840 0.017 0.000 0.858 44 L CB -0.511 41.541 42.059 -0.011 0.000 0.969 44 L HN 0.159 nan 8.230 nan 0.000 0.451 45 R N -0.281 120.218 120.500 -0.002 0.000 2.148 45 R HA -0.176 4.164 4.340 0.000 0.000 0.227 45 R C 1.221 177.564 176.300 0.073 0.000 1.103 45 R CA 1.430 57.499 56.100 -0.052 0.000 0.983 45 R CB -0.052 30.181 30.300 -0.111 0.000 0.874 45 R HN 0.375 nan 8.270 nan 0.000 0.451 46 H N -0.516 118.581 119.070 0.045 0.000 2.784 46 H HA 0.295 4.851 4.556 0.000 0.000 0.273 46 H C 0.501 175.897 175.328 0.113 0.000 1.112 46 H CA -0.133 56.000 56.048 0.143 0.000 1.162 46 H CB 0.895 30.718 29.762 0.102 0.000 1.586 46 H HN 0.170 nan 8.280 nan 0.000 0.548 47 E N -0.041 120.255 120.200 0.159 0.000 2.511 47 E HA 0.152 4.502 4.350 0.000 0.000 0.209 47 E C -0.107 176.537 176.600 0.073 0.000 0.986 47 E CA 0.130 56.573 56.400 0.072 0.000 0.974 47 E CB 1.335 31.061 29.700 0.043 0.000 1.030 47 E HN 0.049 nan 8.360 nan 0.000 0.490 48 V N 1.547 121.531 119.914 0.118 0.000 2.612 48 V HA 0.402 4.522 4.120 0.000 0.000 0.301 48 V C 0.117 176.327 176.094 0.193 0.000 1.046 48 V CA -0.614 61.748 62.300 0.104 0.000 0.946 48 V CB 1.690 33.543 31.823 0.050 0.000 1.003 48 V HN 0.050 nan 8.190 nan 0.000 0.459 49 T N 2.142 116.770 114.554 0.123 0.000 2.906 49 T HA 0.431 4.781 4.350 0.000 0.000 0.302 49 T C -2.848 171.914 174.700 0.104 0.000 1.002 49 T CA -1.791 60.370 62.100 0.103 0.000 0.988 49 T CB 1.253 70.147 68.868 0.044 0.000 0.972 49 T HN 0.515 nan 8.240 nan 0.000 0.447 50 P HA -0.065 nan 4.420 nan 0.000 0.257 50 P C -0.130 177.235 177.300 0.108 0.000 1.153 50 P CA 0.043 63.217 63.100 0.124 0.000 0.762 50 P CB 0.417 32.201 31.700 0.140 0.000 0.743 51 K N 3.444 123.896 120.400 0.087 0.000 2.243 51 K HA 0.126 4.446 4.320 0.000 0.000 0.232 51 K C 0.482 177.145 176.600 0.104 0.000 1.237 51 K CA -0.137 56.200 56.287 0.083 0.000 1.161 51 K CB -0.676 31.862 32.500 0.063 0.000 1.505 51 K HN 0.393 nan 8.250 nan 0.000 0.271 52 N N 1.831 120.609 118.700 0.131 0.000 2.395 52 N HA 0.059 4.799 4.740 0.000 0.000 0.246 52 N C 0.210 175.798 175.510 0.130 0.000 1.246 52 N CA 0.479 53.632 53.050 0.171 0.000 0.879 52 N CB 0.844 39.461 38.487 0.217 0.000 1.098 52 N HN 0.296 nan 8.380 nan 0.000 0.444 53 I N 1.615 122.276 120.570 0.151 0.000 2.509 53 I HA 0.201 4.371 4.170 0.000 0.000 0.293 53 I C -0.665 175.513 176.117 0.102 0.000 1.020 53 I CA -0.915 60.455 61.300 0.116 0.000 1.088 53 I CB 2.042 40.120 38.000 0.131 0.000 1.267 53 I HN 0.139 nan 8.210 nan 0.000 0.430 54 L N 7.276 128.534 121.223 0.058 0.000 2.287 54 L HA 0.506 4.846 4.340 0.000 0.000 0.287 54 L C -0.686 176.189 176.870 0.009 0.000 1.022 54 L CA -0.360 54.495 54.840 0.025 0.000 0.814 54 L CB 1.130 43.180 42.059 -0.015 0.000 1.217 54 L HN 0.600 nan 8.230 nan 0.000 0.420 55 M N 7.042 126.661 119.600 0.031 0.000 2.741 55 M HA 0.360 4.840 4.480 0.000 0.000 0.283 55 M C -0.565 175.746 176.300 0.019 0.000 1.176 55 M CA -0.277 55.058 55.300 0.058 0.000 1.139 55 M CB 0.414 33.111 32.600 0.162 0.000 1.234 55 M HN 0.454 nan 8.290 nan 0.000 0.497 56 I N 1.877 122.400 120.570 -0.078 0.000 2.471 56 I HA 0.529 4.699 4.170 0.000 0.000 0.286 56 I C 0.807 176.908 176.117 -0.027 0.000 1.079 56 I CA 0.139 61.353 61.300 -0.144 0.000 1.398 56 I CB 0.674 38.496 38.000 -0.296 0.000 1.403 56 I HN 0.701 nan 8.210 nan 0.000 0.530 57 G N 6.208 115.029 108.800 0.035 0.000 2.358 57 G HA2 0.181 4.141 3.960 0.000 0.000 0.303 57 G HA3 0.181 4.141 3.960 0.000 0.000 0.303 57 G C -3.128 171.828 174.900 0.094 0.000 1.537 57 G CA -1.043 44.093 45.100 0.061 0.000 0.928 57 G HN 0.284 nan 8.290 nan 0.000 0.656 58 P HA 0.098 nan 4.420 nan 0.000 0.278 58 P C 0.483 177.843 177.300 0.100 0.000 1.271 58 P CA 0.402 63.555 63.100 0.089 0.000 0.860 58 P CB 0.291 32.039 31.700 0.080 0.000 0.864 59 T N -1.284 113.328 114.554 0.098 0.000 2.902 59 T HA 0.519 4.869 4.350 0.000 0.000 0.283 59 T C 0.616 175.383 174.700 0.112 0.000 1.009 59 T CA 0.400 62.563 62.100 0.106 0.000 1.051 59 T CB -0.094 68.830 68.868 0.094 0.000 0.999 59 T HN 0.813 nan 8.240 nan 0.000 0.474 60 G N 2.131 111.002 108.800 0.119 0.000 2.256 60 G HA2 -0.176 3.784 3.960 0.000 0.000 0.272 60 G HA3 -0.176 3.784 3.960 0.000 0.000 0.272 60 G C 0.500 175.481 174.900 0.135 0.000 1.076 60 G CA 0.574 45.748 45.100 0.124 0.000 0.882 60 G HN 1.669 nan 8.290 nan 0.000 0.497 61 V N -2.641 117.346 119.914 0.123 0.000 3.426 61 V HA 0.694 4.815 4.120 0.000 0.000 0.279 61 V C 1.410 177.563 176.094 0.098 0.000 1.544 61 V CA 1.747 64.117 62.300 0.117 0.000 1.017 61 V CB 0.563 32.447 31.823 0.102 0.000 0.821 61 V HN 2.227 nan 8.190 nan 0.000 0.432 62 G N 1.347 110.207 108.800 0.100 0.000 2.200 62 G HA2 -0.207 3.753 3.960 0.000 0.000 0.145 62 G HA3 -0.207 3.753 3.960 0.000 0.000 0.145 62 G C 0.503 175.447 174.900 0.073 0.000 1.021 62 G CA 0.299 45.446 45.100 0.079 0.000 0.720 62 G HN 0.629 nan 8.290 nan 0.000 0.494 63 K N 0.602 121.074 120.400 0.120 0.000 2.013 63 K HA -0.199 4.121 4.320 0.000 0.000 0.225 63 K C 2.406 179.037 176.600 0.052 0.000 1.056 63 K CA 2.541 58.932 56.287 0.174 0.000 0.971 63 K CB -1.336 31.340 32.500 0.292 0.000 0.731 63 K HN 0.310 nan 8.250 nan 0.000 0.450 64 T N 0.884 115.437 114.554 -0.002 0.000 2.565 64 T HA -0.289 4.061 4.350 0.000 0.000 0.265 64 T C 1.991 176.489 174.700 -0.336 0.000 1.082 64 T CA 2.095 63.923 62.100 -0.453 0.000 1.173 64 T CB -0.491 68.323 68.868 -0.090 0.000 0.864 64 T HN 0.459 nan 8.240 nan 0.000 0.425 65 E N 0.580 120.702 120.200 -0.131 0.000 2.204 65 E HA -0.006 4.344 4.350 0.000 0.000 0.194 65 E C 2.072 178.614 176.600 -0.097 0.000 0.989 65 E CA 0.507 56.850 56.400 -0.095 0.000 0.824 65 E CB -0.401 29.292 29.700 -0.011 0.000 0.756 65 E HN 0.571 nan 8.360 nan 0.000 0.477 66 I N 0.292 120.818 120.570 -0.072 0.000 2.361 66 I HA -0.275 3.895 4.170 0.000 0.000 0.251 66 I C 2.284 178.333 176.117 -0.115 0.000 1.133 66 I CA 1.061 62.327 61.300 -0.056 0.000 1.413 66 I CB -0.261 37.737 38.000 -0.005 0.000 1.073 66 I HN 0.200 nan 8.210 nan 0.000 0.424 67 A N 0.586 123.280 122.820 -0.210 0.000 1.861 67 A HA -0.127 4.193 4.320 0.000 0.000 0.212 67 A C 2.388 179.660 177.584 -0.520 0.000 1.199 67 A CA 0.967 52.844 52.037 -0.266 0.000 0.613 67 A CB -0.534 18.315 19.000 -0.252 0.000 0.846 67 A HN 0.245 nan 8.150 nan 0.000 0.446 68 R N -0.830 119.316 120.500 -0.590 0.000 2.134 68 R HA -0.246 4.094 4.340 0.000 0.000 0.248 68 R C 2.328 178.309 176.300 -0.531 0.000 1.143 68 R CA 2.214 57.861 56.100 -0.755 0.000 0.957 68 R CB -0.176 29.944 30.300 -0.300 0.000 0.867 68 R HN 0.355 nan 8.270 nan 0.000 0.441 69 R N 0.219 120.552 120.500 -0.280 0.000 2.055 69 R HA -0.046 4.294 4.340 0.000 0.000 0.226 69 R C 2.139 178.356 176.300 -0.139 0.000 1.135 69 R CA 1.159 57.177 56.100 -0.137 0.000 0.959 69 R CB -0.968 29.345 30.300 0.022 0.000 0.854 69 R HN 0.270 nan 8.270 nan 0.000 0.431 70 L N 0.607 121.746 121.223 -0.139 0.000 2.054 70 L HA -0.235 4.105 4.340 0.000 0.000 0.220 70 L C 1.788 178.573 176.870 -0.143 0.000 1.081 70 L CA 2.633 57.410 54.840 -0.105 0.000 0.780 70 L CB -1.498 40.510 42.059 -0.085 0.000 0.893 70 L HN 0.221 nan 8.230 nan 0.000 0.438 71 A N -0.373 122.285 122.820 -0.270 0.000 1.872 71 A HA -0.207 4.113 4.320 0.000 0.000 0.214 71 A C 2.403 179.881 177.584 -0.177 0.000 1.187 71 A CA 1.628 53.512 52.037 -0.255 0.000 0.614 71 A CB -0.711 18.032 19.000 -0.428 0.000 0.826 71 A HN 0.578 nan 8.150 nan 0.000 0.442 72 K N 0.093 120.380 120.400 -0.187 0.000 2.228 72 K HA -0.191 4.129 4.320 0.000 0.000 0.205 72 K C 1.706 178.270 176.600 -0.061 0.000 1.045 72 K CA 1.911 58.135 56.287 -0.104 0.000 0.931 72 K CB -0.356 32.086 32.500 -0.097 0.000 0.727 72 K HN 0.625 nan 8.250 nan 0.000 0.458 73 L N -3.508 117.684 121.223 -0.052 0.000 2.556 73 L HA 0.371 4.711 4.340 0.000 0.000 0.226 73 L C 2.030 178.882 176.870 -0.029 0.000 1.089 73 L CA 0.820 55.646 54.840 -0.025 0.000 0.864 73 L CB -0.026 42.031 42.059 -0.004 0.000 1.067 73 L HN -0.102 nan 8.230 nan 0.000 0.477 74 A N 0.771 123.564 122.820 -0.043 0.000 2.019 74 A HA -0.195 4.125 4.320 0.000 0.000 0.219 74 A C 1.370 178.930 177.584 -0.040 0.000 1.164 74 A CA 1.156 53.171 52.037 -0.037 0.000 0.644 74 A CB -0.941 18.017 19.000 -0.069 0.000 0.805 74 A HN 0.763 nan 8.150 nan 0.000 0.449 75 N N -2.476 116.195 118.700 -0.048 0.000 2.740 75 N HA -0.154 4.586 4.740 0.000 0.000 0.248 75 N C -0.098 175.380 175.510 -0.053 0.000 1.062 75 N CA 0.523 53.549 53.050 -0.040 0.000 0.704 75 N CB -1.331 37.143 38.487 -0.022 0.000 0.968 75 N HN 0.782 nan 8.380 nan 0.000 0.547 76 A N 0.111 122.876 122.820 -0.090 0.000 2.302 76 A HA 0.657 4.977 4.320 0.000 0.000 0.285 76 A C -2.161 175.400 177.584 -0.038 0.000 1.105 76 A CA -1.002 50.959 52.037 -0.125 0.000 0.816 76 A CB 0.552 19.400 19.000 -0.254 0.000 1.067 76 A HN 0.237 nan 8.150 nan 0.000 0.489 77 P HA 0.492 nan 4.420 nan 0.000 0.278 77 P C -1.046 176.336 177.300 0.137 0.000 1.238 77 P CA 0.061 63.193 63.100 0.053 0.000 0.794 77 P CB 0.492 32.209 31.700 0.028 0.000 0.955 78 F N 3.167 123.098 119.950 -0.031 0.000 2.596 78 F HA 0.671 5.198 4.527 0.000 0.000 0.311 78 F C -1.897 173.913 175.800 0.017 0.000 1.116 78 F CA -0.765 57.224 58.000 -0.019 0.000 0.957 78 F CB 1.230 40.211 39.000 -0.032 0.000 1.250 78 F HN 0.145 nan 8.300 nan 0.000 0.444 79 I N 5.383 125.501 120.570 -0.753 0.000 2.802 79 I HA 0.360 4.530 4.170 0.000 0.000 0.298 79 I C -1.422 174.292 176.117 -0.672 0.000 1.176 79 I CA -1.013 59.833 61.300 -0.757 0.000 1.025 79 I CB 2.425 40.274 38.000 -0.251 0.000 1.243 79 I HN 0.544 nan 8.210 nan 0.000 0.424 80 K N 5.890 126.019 120.400 -0.452 0.000 2.339 80 K HA 0.587 4.907 4.320 0.000 0.000 0.264 80 K C -1.804 174.809 176.600 0.021 0.000 0.986 80 K CA -0.327 55.933 56.287 -0.044 0.000 0.866 80 K CB 1.547 34.157 32.500 0.182 0.000 1.103 80 K HN 0.460 nan 8.250 nan 0.000 0.441 81 V N 3.913 123.840 119.914 0.023 0.000 2.398 81 V HA 0.225 4.345 4.120 0.000 0.000 0.286 81 V C 0.148 176.224 176.094 -0.029 0.000 1.026 81 V CA -0.977 61.334 62.300 0.017 0.000 0.868 81 V CB 1.372 33.181 31.823 -0.023 0.000 0.982 81 V HN 0.717 nan 8.190 nan 0.000 0.443 82 E N 2.436 122.646 120.200 0.017 0.000 2.392 82 E HA 0.244 4.594 4.350 0.000 0.000 0.264 82 E C 0.995 177.551 176.600 -0.075 0.000 1.024 82 E CA 0.385 56.780 56.400 -0.008 0.000 0.903 82 E CB 1.716 31.444 29.700 0.046 0.000 0.963 82 E HN 0.753 nan 8.360 nan 0.000 0.432 83 A N 3.546 126.299 122.820 -0.112 0.000 1.854 83 A HA -0.132 4.188 4.320 0.000 0.000 0.214 83 A C 1.919 179.461 177.584 -0.071 0.000 1.192 83 A CA 1.728 53.660 52.037 -0.174 0.000 0.611 83 A CB -0.646 18.259 19.000 -0.160 0.000 0.832 83 A HN 0.706 nan 8.150 nan 0.000 0.442 84 T N 0.080 114.624 114.554 -0.015 0.000 1.944 84 T HA -0.422 3.928 4.350 0.000 0.000 0.155 84 T C 1.764 176.538 174.700 0.124 0.000 1.860 84 T CA 2.454 64.577 62.100 0.039 0.000 0.978 84 T CB -0.705 68.184 68.868 0.036 0.000 0.826 84 T HN 0.601 nan 8.240 nan 0.000 0.400 85 K N -0.115 120.390 120.400 0.175 0.000 2.393 85 K HA -0.273 4.047 4.320 0.000 0.000 0.213 85 K C 1.810 178.623 176.600 0.355 0.000 0.942 85 K CA 2.656 59.105 56.287 0.269 0.000 0.932 85 K CB -0.561 32.156 32.500 0.363 0.000 1.087 85 K HN 0.356 nan 8.250 nan 0.000 0.504 86 F N 0.354 120.305 119.950 0.002 0.000 2.641 86 F HA -0.094 4.433 4.527 0.000 0.000 0.298 86 F C 2.526 178.332 175.800 0.010 0.000 1.146 86 F CA 1.263 59.264 58.000 0.003 0.000 1.464 86 F CB -1.184 37.813 39.000 -0.005 0.000 1.101 86 F HN 0.211 nan 8.300 nan 0.000 0.585 87 T N 0.304 114.983 114.554 0.208 0.000 2.737 87 T HA -0.171 4.179 4.350 0.000 0.000 0.265 87 T C 0.265 175.043 174.700 0.129 0.000 1.038 87 T CA 0.912 63.092 62.100 0.133 0.000 1.144 87 T CB -0.531 68.393 68.868 0.094 0.000 0.866 87 T HN 0.362 nan 8.240 nan 0.000 0.434 88 E N 1.298 121.564 120.200 0.110 0.000 1.173 88 E HA -0.139 4.211 4.350 0.000 0.000 0.264 88 E C 0.747 177.458 176.600 0.186 0.000 1.053 88 E CA 0.621 57.086 56.400 0.109 0.000 0.899 88 E CB -1.945 27.806 29.700 0.085 0.000 0.855 88 E HN 0.457 nan 8.360 nan 0.000 0.297 89 V N 0.470 120.442 119.914 0.096 0.000 3.306 89 V HA 0.067 4.187 4.120 0.000 0.000 0.264 89 V C 1.961 177.946 176.094 -0.181 0.000 1.149 89 V CA 1.144 63.432 62.300 -0.020 0.000 1.143 89 V CB 0.083 31.880 31.823 -0.043 0.000 0.767 89 V HN 0.602 nan 8.190 nan 0.000 0.476 90 G N -1.888 106.880 108.800 -0.054 0.000 2.598 90 G HA2 -0.060 3.900 3.960 0.000 0.000 0.215 90 G HA3 -0.060 3.900 3.960 0.000 0.000 0.215 90 G C 0.784 175.724 174.900 0.067 0.000 1.131 90 G CA 0.555 45.632 45.100 -0.040 0.000 0.785 90 G HN 0.621 nan 8.290 nan 0.000 0.539 91 Y N -2.133 118.161 120.300 -0.009 0.000 4.937 91 Y HA -0.338 4.212 4.550 0.000 0.000 0.256 91 Y C 2.019 177.909 175.900 -0.017 0.000 0.944 91 Y CA -0.256 57.837 58.100 -0.011 0.000 1.947 91 Y CB -1.798 36.656 38.460 -0.010 0.000 1.429 91 Y HN 0.092 nan 8.280 nan 0.000 0.597 92 V N -0.260 119.722 119.914 0.114 0.000 2.246 92 V HA -0.099 4.021 4.120 0.000 0.000 0.237 92 V C 1.342 177.438 176.094 0.003 0.000 1.025 92 V CA 2.150 64.475 62.300 0.041 0.000 0.993 92 V CB -0.634 31.195 31.823 0.010 0.000 0.642 92 V HN 0.758 nan 8.190 nan 0.000 0.466 93 G N 0.045 108.831 108.800 -0.023 0.000 2.110 93 G HA2 0.386 4.346 3.960 0.000 0.000 0.218 93 G HA3 0.386 4.346 3.960 0.000 0.000 0.218 93 G C -1.293 173.548 174.900 -0.097 0.000 2.460 93 G CA -0.729 44.338 45.100 -0.056 0.000 0.838 93 G HN 0.321 nan 8.290 nan 0.000 0.534 94 K N 1.268 121.594 120.400 -0.122 0.000 2.376 94 K HA 0.565 4.885 4.320 0.000 0.000 0.257 94 K C 0.027 176.499 176.600 -0.213 0.000 0.939 94 K CA -0.773 55.362 56.287 -0.253 0.000 0.809 94 K CB 1.646 33.899 32.500 -0.413 0.000 1.121 94 K HN 0.731 nan 8.250 nan 0.000 0.425 95 E N 1.662 121.715 120.200 -0.245 0.000 2.204 95 E HA 0.289 4.639 4.350 0.000 0.000 0.276 95 E C 0.327 176.848 176.600 -0.132 0.000 0.974 95 E CA -0.914 55.411 56.400 -0.126 0.000 0.815 95 E CB 1.533 31.190 29.700 -0.072 0.000 1.119 95 E HN 0.256 nan 8.360 nan 0.000 0.393 96 V N -0.129 119.854 119.914 0.115 0.000 3.471 96 V HA -0.012 4.108 4.120 0.000 0.000 0.258 96 V C 1.352 177.604 176.094 0.264 0.000 1.192 96 V CA 1.064 63.618 62.300 0.423 0.000 1.116 96 V CB -0.153 31.922 31.823 0.419 0.000 0.792 96 V HN 0.830 nan 8.190 nan 0.000 0.459 97 D N 1.974 122.454 120.400 0.132 0.000 2.348 97 D HA -0.138 4.502 4.640 0.000 0.000 0.216 97 D C 2.040 178.395 176.300 0.091 0.000 0.970 97 D CA 1.411 55.473 54.000 0.104 0.000 0.889 97 D CB -0.015 40.826 40.800 0.068 0.000 0.912 97 D HN 0.624 nan 8.370 nan 0.000 0.524 98 S N 1.107 116.851 115.700 0.073 0.000 2.392 98 S HA -0.302 4.168 4.470 0.000 0.000 0.225 98 S C 2.136 176.802 174.600 0.109 0.000 1.041 98 S CA 1.881 60.114 58.200 0.056 0.000 1.100 98 S CB -1.011 62.187 63.200 -0.003 0.000 1.029 98 S HN 0.388 nan 8.310 nan 0.000 0.424 99 I N 1.841 122.529 120.570 0.196 0.000 2.322 99 I HA -0.358 3.812 4.170 0.000 0.000 0.235 99 I C 2.526 178.713 176.117 0.117 0.000 0.967 99 I CA 2.567 63.979 61.300 0.187 0.000 1.260 99 I CB -0.771 37.362 38.000 0.222 0.000 0.968 99 I HN 0.421 nan 8.210 nan 0.000 0.398 100 I N -0.252 120.388 120.570 0.118 0.000 2.163 100 I HA -0.318 3.852 4.170 0.000 0.000 0.243 100 I C 2.677 178.834 176.117 0.065 0.000 1.085 100 I CA 1.369 62.721 61.300 0.087 0.000 1.347 100 I CB -0.536 37.521 38.000 0.094 0.000 1.044 100 I HN 0.244 nan 8.210 nan 0.000 0.408 101 R N 0.772 121.310 120.500 0.064 0.000 2.388 101 R HA -0.205 4.135 4.340 0.000 0.000 0.233 101 R C 0.712 177.037 176.300 0.043 0.000 1.156 101 R CA 1.436 57.566 56.100 0.050 0.000 1.036 101 R CB -0.177 30.148 30.300 0.040 0.000 0.847 101 R HN 0.470 nan 8.270 nan 0.000 0.483 102 D N -0.830 119.596 120.400 0.042 0.000 2.454 102 D HA -0.020 4.620 4.640 0.000 0.000 0.214 102 D C 0.841 177.154 176.300 0.022 0.000 1.088 102 D CA -0.125 53.894 54.000 0.031 0.000 0.855 102 D CB 0.245 41.063 40.800 0.030 0.000 1.025 102 D HN 0.105 nan 8.370 nan 0.000 0.502 103 L N 2.115 123.351 121.223 0.022 0.000 2.873 103 L HA 0.097 4.437 4.340 0.000 0.000 0.252 103 L C 0.372 177.259 176.870 0.029 0.000 1.266 103 L CA 0.916 55.765 54.840 0.015 0.000 1.111 103 L CB -0.919 41.145 42.059 0.008 0.000 1.440 103 L HN 0.038 nan 8.230 nan 0.000 0.427 104 T N -5.768 108.808 114.554 0.036 0.000 3.336 104 T HA 0.046 4.396 4.350 0.000 0.000 0.273 104 T C 1.186 175.913 174.700 0.046 0.000 0.932 104 T CA -0.282 61.844 62.100 0.044 0.000 0.995 104 T CB 0.259 69.159 68.868 0.054 0.000 1.213 104 T HN -0.080 nan 8.240 nan 0.000 0.502 105 D N 2.121 122.545 120.400 0.041 0.000 2.351 105 D HA 0.203 4.843 4.640 0.000 0.000 0.216 105 D C 1.925 178.245 176.300 0.033 0.000 0.968 105 D CA 1.029 55.051 54.000 0.037 0.000 0.899 105 D CB -0.105 40.712 40.800 0.029 0.000 0.907 105 D HN 0.581 nan 8.370 nan 0.000 0.514 106 A N 0.317 123.156 122.820 0.032 0.000 1.942 106 A HA 0.328 4.648 4.320 0.000 0.000 0.209 106 A C 1.847 179.452 177.584 0.035 0.000 1.214 106 A CA 0.638 52.695 52.037 0.034 0.000 0.686 106 A CB -0.295 18.727 19.000 0.036 0.000 0.871 106 A HN 0.124 nan 8.150 nan 0.000 0.460 107 A N -0.248 122.593 122.820 0.035 0.000 2.167 107 A HA 0.397 4.717 4.320 0.000 0.000 0.220 107 A C 0.837 178.441 177.584 0.033 0.000 1.548 107 A CA 1.295 53.350 52.037 0.032 0.000 1.583 107 A CB -0.780 18.238 19.000 0.030 0.000 0.761 107 A HN 0.653 nan 8.150 nan 0.000 0.627 108 V N -1.473 118.462 119.914 0.035 0.000 5.995 108 V HA 0.068 4.188 4.120 0.000 0.000 0.094 108 V C 1.311 177.426 176.094 0.035 0.000 1.062 108 V CA 0.141 62.466 62.300 0.041 0.000 0.844 108 V CB -0.155 31.703 31.823 0.059 0.000 1.188 108 V HN 0.279 nan 8.190 nan 0.000 0.695 109 K N 0.611 121.031 120.400 0.034 0.000 2.699 109 K HA 0.092 4.412 4.320 0.000 0.000 0.205 109 K C 1.017 177.633 176.600 0.027 0.000 1.008 109 K CA 0.874 57.178 56.287 0.028 0.000 1.100 109 K CB -0.354 32.161 32.500 0.026 0.000 0.878 109 K HN 0.472 nan 8.250 nan 0.000 0.496 110 M N -1.690 117.926 119.600 0.027 0.000 2.777 110 M HA -0.053 4.427 4.480 0.000 0.000 0.244 110 M C 1.490 177.802 176.300 0.020 0.000 1.457 110 M CA 0.295 55.609 55.300 0.024 0.000 1.174 110 M CB 0.546 33.162 32.600 0.026 0.000 1.321 110 M HN -0.144 nan 8.290 nan 0.000 0.546 111 V N 0.653 120.579 119.914 0.021 0.000 2.358 111 V HA -0.214 3.906 4.120 0.000 0.000 0.246 111 V C 2.162 178.266 176.094 0.018 0.000 1.047 111 V CA 1.780 64.090 62.300 0.017 0.000 1.035 111 V CB -0.787 31.045 31.823 0.014 0.000 0.658 111 V HN 0.417 nan 8.190 nan 0.000 0.452 112 R N 0.034 120.547 120.500 0.022 0.000 2.177 112 R HA -0.164 4.176 4.340 0.000 0.000 0.221 112 R C 2.277 178.588 176.300 0.019 0.000 1.110 112 R CA 2.127 58.240 56.100 0.021 0.000 0.875 112 R CB -1.159 29.156 30.300 0.025 0.000 0.810 112 R HN 0.243 nan 8.270 nan 0.000 0.437 113 V N 0.891 120.816 119.914 0.019 0.000 2.546 113 V HA -0.249 3.871 4.120 0.000 0.000 0.254 113 V C 1.527 177.632 176.094 0.017 0.000 1.076 113 V CA 1.866 64.177 62.300 0.018 0.000 1.087 113 V CB -0.378 31.455 31.823 0.017 0.000 0.674 113 V HN 0.447 nan 8.190 nan 0.000 0.470 114 Q N -1.398 118.412 119.800 0.017 0.000 2.329 114 Q HA 0.250 4.590 4.340 0.000 0.000 0.208 114 Q C 1.390 177.400 176.000 0.017 0.000 0.934 114 Q CA 0.523 56.335 55.803 0.016 0.000 0.951 114 Q CB 0.235 28.981 28.738 0.013 0.000 1.017 114 Q HN 0.677 nan 8.270 nan 0.000 0.490 115 A N -0.239 122.592 122.820 0.017 0.000 2.508 115 A HA 0.263 4.583 4.320 0.000 0.000 0.250 115 A C 0.726 178.321 177.584 0.019 0.000 1.208 115 A CA -0.192 51.855 52.037 0.016 0.000 0.960 115 A CB 0.616 19.623 19.000 0.012 0.000 1.099 115 A HN 0.260 nan 8.150 nan 0.000 0.542 116 I N 0.623 121.206 120.570 0.023 0.000 3.137 116 I HA 0.247 4.417 4.170 0.000 0.000 0.343 116 I C -0.143 175.997 176.117 0.038 0.000 1.394 116 I CA 0.202 61.519 61.300 0.028 0.000 0.952 116 I CB 0.143 38.157 38.000 0.023 0.000 1.921 116 I HN 0.296 nan 8.210 nan 0.000 0.530 117 E N 0.299 120.527 120.200 0.048 0.000 2.703 117 E HA 0.002 4.352 4.350 0.000 0.000 0.214 117 E C 1.548 178.213 176.600 0.109 0.000 0.944 117 E CA -0.161 56.286 56.400 0.078 0.000 1.299 117 E CB 0.331 30.070 29.700 0.065 0.000 1.189 117 E HN 0.344 nan 8.360 nan 0.000 0.597 118 K N 1.167 121.609 120.400 0.069 0.000 2.098 118 K HA 0.101 4.421 4.320 0.000 0.000 0.203 118 K C 0.848 177.456 176.600 0.013 0.000 1.051 118 K CA 1.268 57.590 56.287 0.057 0.000 0.957 118 K CB 0.003 32.523 32.500 0.033 0.000 0.738 118 K HN -0.047 nan 8.250 nan 0.000 0.447 119 N N 0.184 118.886 118.700 0.003 0.000 2.187 119 N HA 0.065 4.805 4.740 0.000 0.000 0.212 119 N C 1.240 176.741 175.510 -0.015 0.000 1.152 119 N CA -0.393 52.639 53.050 -0.030 0.000 0.872 119 N CB 0.709 39.182 38.487 -0.022 0.000 1.025 119 N HN 0.147 nan 8.380 nan 0.000 0.514 120 R N 0.831 121.347 120.500 0.027 0.000 2.055 120 R HA -0.099 4.241 4.340 0.000 0.000 0.226 120 R C 1.694 178.037 176.300 0.072 0.000 1.135 120 R CA 1.320 57.448 56.100 0.047 0.000 0.959 120 R CB -0.809 29.529 30.300 0.063 0.000 0.854 120 R HN 0.404 nan 8.270 nan 0.000 0.431 121 Y N 2.275 122.578 120.300 0.005 0.000 2.574 121 Y HA -0.022 4.528 4.550 0.000 0.000 0.294 121 Y C 2.085 177.988 175.900 0.005 0.000 1.142 121 Y CA 1.409 59.512 58.100 0.005 0.000 1.314 121 Y CB -0.396 38.066 38.460 0.004 0.000 0.991 121 Y HN 0.174 nan 8.280 nan 0.000 0.555 122 R N 1.202 121.502 120.500 -0.332 0.000 2.236 122 R HA 0.229 4.569 4.340 0.000 0.000 0.208 122 R C 0.894 177.111 176.300 -0.139 0.000 1.036 122 R CA 1.166 57.064 56.100 -0.336 0.000 1.001 122 R CB -0.294 29.825 30.300 -0.302 0.000 0.896 122 R HN 0.244 nan 8.270 nan 0.000 0.464 123 A N -0.010 122.771 122.820 -0.064 0.000 2.610 123 A HA 0.351 4.671 4.320 0.000 0.000 0.290 123 A C 0.162 177.750 177.584 0.006 0.000 1.001 123 A CA -0.559 51.462 52.037 -0.025 0.000 1.004 123 A CB 0.470 19.457 19.000 -0.022 0.000 1.220 123 A HN 0.216 nan 8.150 nan 0.000 0.507 124 E N 0.405 120.621 120.200 0.026 0.000 2.452 124 E HA 0.012 4.362 4.350 0.000 0.000 0.197 124 E C 1.111 177.735 176.600 0.039 0.000 1.022 124 E CA 0.881 57.306 56.400 0.041 0.000 0.890 124 E CB 0.173 29.913 29.700 0.066 0.000 0.918 124 E HN 0.842 nan 8.360 nan 0.000 0.496 125 E N -0.136 120.083 120.200 0.031 0.000 2.419 125 E HA 0.138 4.488 4.350 0.000 0.000 0.190 125 E C 0.716 177.320 176.600 0.006 0.000 1.040 125 E CA 0.135 56.549 56.400 0.024 0.000 0.900 125 E CB 0.158 29.874 29.700 0.027 0.000 1.054 125 E HN 0.148 nan 8.360 nan 0.000 0.462 126 L N -0.551 120.674 121.223 0.003 0.000 3.174 126 L HA 0.382 4.722 4.340 0.000 0.000 0.283 126 L C 1.665 178.537 176.870 0.003 0.000 1.187 126 L CA 0.330 55.169 54.840 -0.002 0.000 1.018 126 L CB 0.810 42.861 42.059 -0.012 0.000 1.433 126 L HN 0.250 nan 8.230 nan 0.000 0.593 127 A N -0.035 122.791 122.820 0.010 0.000 2.288 127 A HA 0.071 4.391 4.320 0.000 0.000 0.216 127 A C 1.874 179.468 177.584 0.017 0.000 1.199 127 A CA 0.247 52.291 52.037 0.012 0.000 0.891 127 A CB 0.057 19.066 19.000 0.015 0.000 0.923 127 A HN 0.431 nan 8.150 nan 0.000 0.500 128 E N -0.043 120.169 120.200 0.020 0.000 2.060 128 E HA -0.144 4.206 4.350 0.000 0.000 0.189 128 E C 1.436 178.046 176.600 0.018 0.000 0.974 128 E CA 1.002 57.417 56.400 0.025 0.000 0.808 128 E CB -0.479 29.240 29.700 0.032 0.000 0.768 128 E HN 0.343 nan 8.360 nan 0.000 0.453 129 E N 0.925 121.133 120.200 0.013 0.000 2.394 129 E HA -0.161 4.189 4.350 0.000 0.000 0.202 129 E C 1.711 178.312 176.600 0.002 0.000 1.029 129 E CA 0.924 57.328 56.400 0.007 0.000 0.855 129 E CB -0.057 29.646 29.700 0.004 0.000 0.770 129 E HN 0.158 nan 8.360 nan 0.000 0.527 130 R N -1.206 119.296 120.500 0.003 0.000 2.397 130 R HA 0.293 4.633 4.340 0.000 0.000 0.241 130 R C 1.084 177.385 176.300 0.000 0.000 0.914 130 R CA 0.067 56.167 56.100 0.000 0.000 1.071 130 R CB 0.470 30.771 30.300 0.002 0.000 1.116 130 R HN 0.193 nan 8.270 nan 0.000 0.524 131 I N -0.191 120.382 120.570 0.004 0.000 3.812 131 I HA 0.017 4.187 4.170 0.000 0.000 0.292 131 I C 0.066 176.177 176.117 -0.010 0.000 1.206 131 I CA -0.015 61.287 61.300 0.003 0.000 1.370 131 I CB 0.430 38.443 38.000 0.021 0.000 1.328 131 I HN -0.046 nan 8.210 nan 0.000 0.453 132 L N 1.585 122.807 121.223 -0.001 0.000 2.450 132 L HA 0.189 4.529 4.340 0.000 0.000 0.256 132 L C -0.234 176.618 176.870 -0.030 0.000 1.374 132 L CA 0.668 55.496 54.840 -0.021 0.000 1.210 132 L CB -0.727 41.338 42.059 0.010 0.000 1.394 132 L HN 0.199 nan 8.230 nan 0.000 0.438 133 D N -0.657 119.714 120.400 -0.047 0.000 1.490 133 D HA -0.087 4.553 4.640 0.000 0.000 0.826 133 D C 1.008 177.281 176.300 -0.046 0.000 0.451 133 D CA 0.206 54.183 54.000 -0.038 0.000 1.354 133 D CB 0.185 40.973 40.800 -0.021 0.000 1.048 133 D HN 0.096 nan 8.370 nan 0.000 0.389 134 V N 0.614 120.498 119.914 -0.051 0.000 3.570 134 V HA 0.253 4.373 4.120 0.000 0.000 0.257 134 V C 1.555 177.603 176.094 -0.077 0.000 1.272 134 V CA 0.571 62.841 62.300 -0.049 0.000 1.079 134 V CB 0.232 32.038 31.823 -0.028 0.000 0.829 134 V HN 0.148 nan 8.190 nan 0.000 0.454 135 L N 0.182 121.333 121.223 -0.121 0.000 2.270 135 L HA 0.285 4.625 4.340 0.000 0.000 0.210 135 L C 0.581 177.274 176.870 -0.296 0.000 1.104 135 L CA 0.867 55.578 54.840 -0.216 0.000 0.804 135 L CB 0.136 42.016 42.059 -0.299 0.000 0.937 135 L HN 0.130 nan 8.230 nan 0.000 0.450 136 I N 0.395 120.820 120.570 -0.241 0.000 2.606 136 I HA 0.272 4.442 4.170 0.000 0.000 0.275 136 I C -2.673 173.377 176.117 -0.111 0.000 1.220 136 I CA -1.976 59.206 61.300 -0.196 0.000 1.098 136 I CB 1.723 39.557 38.000 -0.277 0.000 1.321 136 I HN -0.147 nan 8.210 nan 0.000 0.468 137 P HA 0.283 nan 4.420 nan 0.000 0.271 137 P C -2.333 174.951 177.300 -0.027 0.000 1.233 137 P CA -1.016 62.058 63.100 -0.044 0.000 0.764 137 P CB -0.149 31.532 31.700 -0.033 0.000 0.825 138 P HA 0.036 nan 4.420 nan 0.000 0.245 138 P C -0.007 177.301 177.300 0.013 0.000 1.347 138 P CA 0.244 63.346 63.100 0.002 0.000 1.314 138 P CB -0.543 31.160 31.700 0.006 0.000 1.679 139 A N 3.762 126.592 122.820 0.017 0.000 2.610 139 A HA -0.084 4.236 4.320 0.000 0.000 0.250 139 A C 0.550 178.157 177.584 0.038 0.000 0.978 139 A CA 0.065 52.118 52.037 0.026 0.000 0.827 139 A CB -0.441 18.580 19.000 0.036 0.000 0.867 139 A HN 0.542 nan 8.150 nan 0.000 0.495 140 K N 2.768 123.181 120.400 0.022 0.000 2.454 140 K HA -0.094 4.226 4.320 0.000 0.000 0.261 140 K C 0.250 176.857 176.600 0.013 0.000 1.053 140 K CA 1.165 57.458 56.287 0.009 0.000 1.159 140 K CB -0.311 32.190 32.500 0.002 0.000 0.786 140 K HN 0.929 nan 8.250 nan 0.000 0.485 141 N N 2.011 120.689 118.700 -0.036 0.000 3.535 141 N HA -0.163 4.577 4.740 0.000 0.000 0.261 141 N C -1.327 174.128 175.510 -0.091 0.000 1.045 141 N CA 0.526 53.495 53.050 -0.135 0.000 0.674 141 N CB -0.944 37.395 38.487 -0.245 0.000 1.194 141 N HN 1.021 nan 8.380 nan 0.000 0.596 142 N N 0.958 119.632 118.700 -0.042 0.000 2.412 142 N HA -0.114 4.626 4.740 0.000 0.000 0.279 142 N C 0.068 175.598 175.510 0.033 0.000 1.287 142 N CA 0.147 53.218 53.050 0.035 0.000 0.948 142 N CB 0.034 38.535 38.487 0.024 0.000 1.255 142 N HN 0.344 nan 8.380 nan 0.000 0.485 143 W N 3.503 124.802 121.300 -0.002 0.000 1.670 143 W HA 0.133 4.793 4.660 0.000 0.000 0.472 143 W C 0.760 177.278 176.519 -0.001 0.000 0.610 143 W CA -0.161 57.183 57.345 -0.002 0.000 2.501 143 W CB -0.727 28.732 29.460 -0.001 0.000 0.976 143 W HN 0.735 nan 8.180 nan 0.000 0.424 144 G N 2.626 111.505 108.800 0.132 0.000 2.787 144 G HA2 -0.271 3.689 3.960 0.000 0.000 0.343 144 G HA3 -0.271 3.689 3.960 0.000 0.000 0.343 144 G C 0.639 175.593 174.900 0.091 0.000 0.149 144 G CA 0.396 45.545 45.100 0.083 0.000 1.222 144 G HN 0.596 nan 8.290 nan 0.000 0.477 145 Q N 0.990 120.835 119.800 0.074 0.000 1.982 145 Q HA 0.008 4.348 4.340 0.000 0.000 0.208 145 Q C 1.791 177.815 176.000 0.041 0.000 0.751 145 Q CA 0.743 56.580 55.803 0.057 0.000 0.914 145 Q CB 0.424 29.198 28.738 0.059 0.000 1.207 145 Q HN 1.499 nan 8.270 nan 0.000 0.433 146 T N -0.534 114.043 114.554 0.039 0.000 9.297 146 T HA -0.305 4.045 4.350 0.000 0.000 0.393 146 T C 0.648 175.365 174.700 0.028 0.000 1.628 146 T CA 2.431 64.549 62.100 0.029 0.000 2.547 146 T CB -1.165 67.716 68.868 0.022 0.000 2.891 146 T HN 0.548 nan 8.240 nan 0.000 1.219 147 E N -0.093 120.125 120.200 0.031 0.000 2.538 147 E HA 0.211 4.561 4.350 0.000 0.000 0.207 147 E C 1.227 177.844 176.600 0.029 0.000 1.002 147 E CA -0.176 56.240 56.400 0.026 0.000 0.952 147 E CB 0.359 30.072 29.700 0.022 0.000 1.031 147 E HN 0.611 nan 8.360 nan 0.000 0.476 148 Q N 0.417 120.240 119.800 0.038 0.000 2.182 148 Q HA 0.143 4.483 4.340 0.000 0.000 0.270 148 Q C 0.658 176.685 176.000 0.045 0.000 0.861 148 Q CA 0.061 55.889 55.803 0.042 0.000 1.098 148 Q CB 0.979 29.750 28.738 0.056 0.000 1.188 148 Q HN 0.167 nan 8.270 nan 0.000 0.464 149 Q N -0.463 119.359 119.800 0.036 0.000 2.532 149 Q HA 0.081 4.421 4.340 0.000 0.000 0.247 149 Q C 1.089 177.105 176.000 0.027 0.000 0.872 149 Q CA 0.280 56.102 55.803 0.031 0.000 0.963 149 Q CB 0.795 29.550 28.738 0.028 0.000 1.159 149 Q HN 0.246 nan 8.270 nan 0.000 0.598 150 Q N 0.165 119.981 119.800 0.026 0.000 2.515 150 Q HA -0.055 4.285 4.340 0.000 0.000 0.214 150 Q C 0.706 176.722 176.000 0.027 0.000 0.971 150 Q CA 0.418 56.236 55.803 0.026 0.000 0.952 150 Q CB 0.423 29.175 28.738 0.024 0.000 0.999 150 Q HN 0.208 nan 8.270 nan 0.000 0.524 151 E N -0.383 119.833 120.200 0.027 0.000 2.447 151 E HA 0.031 4.381 4.350 0.000 0.000 0.204 151 E C -1.139 175.476 176.600 0.026 0.000 0.977 151 E CA -0.428 55.987 56.400 0.025 0.000 0.950 151 E CB -0.078 29.635 29.700 0.022 0.000 0.975 151 E HN 0.230 nan 8.360 nan 0.000 0.496 152 P HA -0.108 nan 4.420 nan 0.000 0.217 152 P C 1.219 178.537 177.300 0.030 0.000 1.151 152 P CA 1.225 64.339 63.100 0.023 0.000 0.849 152 P CB -0.015 31.696 31.700 0.018 0.000 0.787 153 S N -0.260 115.461 115.700 0.035 0.000 2.488 153 S HA -0.127 4.343 4.470 0.000 0.000 0.246 153 S C 1.722 176.354 174.600 0.054 0.000 0.992 153 S CA 0.899 59.128 58.200 0.047 0.000 0.963 153 S CB -0.943 62.282 63.200 0.041 0.000 0.754 153 S HN 0.241 nan 8.310 nan 0.000 0.519 154 A N 0.224 123.071 122.820 0.044 0.000 2.265 154 A HA 0.403 4.723 4.320 0.000 0.000 0.203 154 A C 1.496 179.118 177.584 0.064 0.000 1.285 154 A CA 1.161 53.224 52.037 0.044 0.000 0.839 154 A CB -0.709 18.311 19.000 0.032 0.000 0.758 154 A HN 0.692 nan 8.150 nan 0.000 0.502 155 A N -2.280 120.596 122.820 0.092 0.000 2.312 155 A HA 0.105 4.425 4.320 0.000 0.000 0.189 155 A C 1.564 179.291 177.584 0.238 0.000 2.525 155 A CA 0.538 52.672 52.037 0.162 0.000 1.466 155 A CB -0.501 18.589 19.000 0.151 0.000 1.089 155 A HN 0.298 nan 8.150 nan 0.000 0.415 156 R N 0.404 120.981 120.500 0.129 0.000 2.073 156 R HA -0.060 4.280 4.340 0.000 0.000 0.234 156 R C 1.745 178.137 176.300 0.154 0.000 1.134 156 R CA 1.924 58.088 56.100 0.106 0.000 0.952 156 R CB -0.151 30.170 30.300 0.035 0.000 0.850 156 R HN 0.632 nan 8.270 nan 0.000 0.433 157 Q N -1.037 118.829 119.800 0.110 0.000 2.466 157 Q HA 0.054 4.394 4.340 0.000 0.000 0.210 157 Q C 1.055 177.108 176.000 0.088 0.000 0.961 157 Q CA 0.370 56.227 55.803 0.090 0.000 0.953 157 Q CB 0.660 29.432 28.738 0.058 0.000 1.011 157 Q HN 0.366 nan 8.270 nan 0.000 0.516 158 A N -0.868 122.027 122.820 0.125 0.000 2.095 158 A HA 0.049 4.369 4.320 0.000 0.000 0.212 158 A C 1.213 178.798 177.584 0.002 0.000 1.162 158 A CA 0.242 52.312 52.037 0.056 0.000 0.753 158 A CB 0.047 19.077 19.000 0.049 0.000 0.840 158 A HN 0.290 nan 8.150 nan 0.000 0.468 159 F N -0.569 119.385 119.950 0.008 0.000 2.530 159 F HA 0.214 4.741 4.527 0.000 0.000 0.292 159 F C 2.234 178.039 175.800 0.008 0.000 1.109 159 F CA 0.626 58.631 58.000 0.008 0.000 1.450 159 F CB -0.001 39.004 39.000 0.008 0.000 1.114 159 F HN 0.105 nan 8.300 nan 0.000 0.560 160 R N 0.753 121.356 120.500 0.172 0.000 2.081 160 R HA -0.153 4.187 4.340 0.000 0.000 0.235 160 R C 2.249 178.585 176.300 0.060 0.000 1.131 160 R CA 1.331 57.491 56.100 0.100 0.000 0.960 160 R CB -0.148 30.199 30.300 0.078 0.000 0.856 160 R HN 0.084 nan 8.270 nan 0.000 0.436 161 K N 0.399 120.822 120.400 0.039 0.000 2.432 161 K HA -0.072 4.248 4.320 0.000 0.000 0.196 161 K C 0.904 177.500 176.600 -0.008 0.000 1.038 161 K CA 0.885 57.179 56.287 0.012 0.000 0.986 161 K CB 0.266 32.767 32.500 0.001 0.000 0.782 161 K HN 0.016 nan 8.250 nan 0.000 0.485 162 K N 0.700 121.089 120.400 -0.018 0.000 2.410 162 K HA 0.044 4.365 4.320 0.000 0.000 0.200 162 K C 1.145 177.744 176.600 -0.002 0.000 1.023 162 K CA -0.170 56.085 56.287 -0.053 0.000 1.149 162 K CB 0.348 32.743 32.500 -0.176 0.000 0.859 162 K HN 0.033 nan 8.250 nan 0.000 0.514 163 L N 0.404 121.645 121.223 0.030 0.000 2.529 163 L HA 0.063 4.403 4.340 0.000 0.000 0.223 163 L C 1.373 178.258 176.870 0.025 0.000 1.113 163 L CA 0.904 55.769 54.840 0.042 0.000 0.861 163 L CB 0.212 42.304 42.059 0.056 0.000 1.012 163 L HN -0.031 nan 8.230 nan 0.000 0.461 164 R N -0.539 119.970 120.500 0.014 0.000 2.317 164 R HA 0.169 4.509 4.340 0.000 0.000 0.208 164 R C 0.588 176.889 176.300 0.002 0.000 0.914 164 R CA 0.454 56.559 56.100 0.009 0.000 1.060 164 R CB 0.278 30.583 30.300 0.008 0.000 1.015 164 R HN 0.492 nan 8.270 nan 0.000 0.498 165 E N -0.398 119.800 120.200 -0.003 0.000 2.603 165 E HA 0.141 4.491 4.350 0.000 0.000 0.218 165 E C 0.195 176.789 176.600 -0.010 0.000 0.878 165 E CA -0.050 56.344 56.400 -0.009 0.000 1.348 165 E CB 1.771 31.460 29.700 -0.019 0.000 1.318 165 E HN 0.168 nan 8.360 nan 0.000 0.673 166 G N 1.932 110.728 108.800 -0.008 0.000 2.738 166 G HA2 0.400 4.360 3.960 0.000 0.000 0.281 166 G HA3 0.400 4.360 3.960 0.000 0.000 0.281 166 G C -0.569 174.340 174.900 0.013 0.000 1.527 166 G CA -0.419 44.678 45.100 -0.004 0.000 1.132 166 G HN -0.048 nan 8.290 nan 0.000 0.569 167 Q N 1.483 121.293 119.800 0.017 0.000 3.158 167 Q HA 0.708 5.048 4.340 0.000 0.000 0.235 167 Q C 0.625 176.640 176.000 0.025 0.000 1.110 167 Q CA -1.033 54.786 55.803 0.027 0.000 0.546 167 Q CB 0.868 29.621 28.738 0.024 0.000 4.477 167 Q HN 0.401 nan 8.270 nan 0.000 0.307 168 L N 1.346 122.582 121.223 0.022 0.000 3.781 168 L HA -0.212 4.128 4.340 0.000 0.000 0.426 168 L C -1.394 175.489 176.870 0.021 0.000 1.197 168 L CA 0.664 55.516 54.840 0.019 0.000 0.907 168 L CB -1.541 40.526 42.059 0.014 0.000 1.812 168 L HN 0.445 nan 8.230 nan 0.000 0.956 169 D N -0.558 119.859 120.400 0.028 0.000 2.268 169 D HA 0.349 4.989 4.640 0.000 0.000 0.249 169 D C 0.045 176.359 176.300 0.024 0.000 1.008 169 D CA -0.465 53.553 54.000 0.029 0.000 0.939 169 D CB 0.845 41.671 40.800 0.043 0.000 1.170 169 D HN -0.023 nan 8.370 nan 0.000 0.468 170 D N 1.439 121.851 120.400 0.020 0.000 2.411 170 D HA 0.253 4.893 4.640 0.000 0.000 0.225 170 D C 0.132 176.439 176.300 0.012 0.000 1.156 170 D CA 0.037 54.046 54.000 0.015 0.000 0.874 170 D CB 0.787 41.595 40.800 0.012 0.000 1.034 170 D HN 0.101 nan 8.370 nan 0.000 0.502 171 K N 1.251 121.658 120.400 0.011 0.000 2.409 171 K HA 0.578 4.898 4.320 0.000 0.000 0.252 171 K C -0.533 176.069 176.600 0.004 0.000 1.036 171 K CA -1.046 55.244 56.287 0.006 0.000 0.871 171 K CB 2.215 34.719 32.500 0.007 0.000 1.374 171 K HN 0.241 nan 8.250 nan 0.000 0.459 172 E N 0.971 121.171 120.200 -0.000 0.000 2.294 172 E HA 0.442 4.792 4.350 0.000 0.000 0.272 172 E C -1.148 175.450 176.600 -0.004 0.000 0.896 172 E CA -0.606 55.793 56.400 -0.001 0.000 0.802 172 E CB 1.007 30.706 29.700 -0.002 0.000 1.267 172 E HN 0.335 nan 8.360 nan 0.000 0.406 173 I N 0.541 121.109 120.570 -0.002 0.000 3.067 173 I HA 0.503 4.673 4.170 0.000 0.000 0.312 173 I C 0.101 176.216 176.117 -0.004 0.000 1.073 173 I CA -1.233 60.065 61.300 -0.004 0.000 1.016 173 I CB 1.564 39.562 38.000 -0.003 0.000 1.227 173 I HN 0.372 nan 8.210 nan 0.000 0.456 211 Q N 0.462 120.261 119.800 -0.002 0.000 2.141 211 Q HA 0.282 4.622 4.340 0.000 0.000 0.207 211 Q C 0.938 176.937 176.000 -0.001 0.000 0.996 211 Q CA 0.289 56.091 55.803 -0.002 0.000 0.850 211 Q CB 0.692 29.428 28.738 -0.003 0.000 0.952 211 Q HN 0.090 nan 8.270 nan 0.000 0.512 212 K N -2.556 117.843 120.400 -0.002 0.000 2.073 212 K HA 0.398 4.718 4.320 0.000 0.000 0.311 212 K C -1.181 175.418 176.600 -0.002 0.000 1.378 212 K CA 0.423 56.709 56.287 -0.001 0.000 0.724 212 K CB 0.679 33.179 32.500 -0.001 0.000 3.414 212 K HN 0.218 nan 8.250 nan 0.000 1.155 213 A N 1.460 124.279 122.820 -0.002 0.000 3.624 213 A HA -0.116 4.204 4.320 0.000 0.000 0.211 213 A C -0.361 177.222 177.584 -0.002 0.000 1.309 213 A CA 0.861 52.896 52.037 -0.002 0.000 1.038 213 A CB -1.556 17.443 19.000 -0.003 0.000 1.079 213 A HN 0.301 nan 8.150 nan 0.000 0.731 214 R N -0.059 120.441 120.500 -0.001 0.000 2.460 214 R HA 0.505 4.846 4.340 0.000 0.000 0.303 214 R C -0.480 175.820 176.300 0.001 0.000 0.968 214 R CA -0.592 55.508 56.100 0.000 0.000 0.889 214 R CB 1.068 31.368 30.300 0.001 0.000 1.123 214 R HN 0.389 nan 8.270 nan 0.000 0.455 215 K N 5.596 125.997 120.400 0.001 0.000 2.347 215 K HA 0.260 4.580 4.320 0.000 0.000 0.262 215 K C 0.180 176.782 176.600 0.003 0.000 1.052 215 K CA -0.172 56.117 56.287 0.002 0.000 0.946 215 K CB 0.760 33.261 32.500 0.002 0.000 1.220 215 K HN 0.425 nan 8.250 nan 0.000 0.450 216 L N -1.019 120.207 121.223 0.004 0.000 2.876 216 L HA 0.621 4.961 4.340 0.000 0.000 0.227 216 L C -0.394 176.480 176.870 0.008 0.000 2.036 216 L CA -1.139 53.705 54.840 0.006 0.000 2.532 216 L CB 0.460 42.523 42.059 0.006 0.000 2.567 216 L HN 0.167 nan 8.230 nan 0.000 0.601 217 K N -0.982 119.424 120.400 0.009 0.000 2.555 217 K HA 0.405 4.725 4.320 0.000 0.000 0.279 217 K C 0.038 176.646 176.600 0.013 0.000 0.986 217 K CA -0.674 55.620 56.287 0.012 0.000 0.880 217 K CB 2.879 35.386 32.500 0.011 0.000 1.474 217 K HN 0.429 nan 8.250 nan 0.000 0.433 218 I N 1.472 122.052 120.570 0.017 0.000 2.716 218 I HA -0.122 4.048 4.170 0.000 0.000 0.259 218 I C 1.588 177.717 176.117 0.019 0.000 1.172 218 I CA 1.362 62.674 61.300 0.020 0.000 1.478 218 I CB 0.244 38.261 38.000 0.028 0.000 1.104 218 I HN 0.479 nan 8.210 nan 0.000 0.439 219 K N 0.379 120.789 120.400 0.016 0.000 2.186 219 K HA -0.020 4.300 4.320 0.000 0.000 0.202 219 K C 0.442 177.050 176.600 0.013 0.000 1.052 219 K CA 0.376 56.671 56.287 0.015 0.000 0.965 219 K CB -0.198 32.310 32.500 0.013 0.000 0.746 219 K HN 0.342 nan 8.250 nan 0.000 0.457 220 D N 0.390 120.796 120.400 0.012 0.000 2.273 220 D HA 0.032 4.672 4.640 0.000 0.000 0.247 220 D C 1.153 177.461 176.300 0.012 0.000 1.313 220 D CA 0.650 54.656 54.000 0.010 0.000 0.974 220 D CB 0.018 40.824 40.800 0.009 0.000 1.157 220 D HN 0.107 nan 8.370 nan 0.000 0.533 221 A N -0.303 122.523 122.820 0.011 0.000 1.470 221 A HA -0.440 3.880 4.320 0.000 0.000 0.223 221 A C 1.788 179.380 177.584 0.013 0.000 0.339 221 A CA 3.873 55.916 52.037 0.011 0.000 1.096 221 A CB -2.115 16.892 19.000 0.011 0.000 1.465 221 A HN 0.847 nan 8.150 nan 0.000 0.719 222 M N -0.570 119.039 119.600 0.015 0.000 2.080 222 M HA -0.170 4.310 4.480 0.000 0.000 0.260 222 M C 1.922 178.231 176.300 0.015 0.000 1.068 222 M CA 2.974 58.285 55.300 0.017 0.000 1.109 222 M CB -0.311 32.301 32.600 0.020 0.000 1.342 222 M HN 0.558 nan 8.290 nan 0.000 0.405 223 K N -0.142 120.266 120.400 0.014 0.000 2.439 223 K HA -0.048 4.272 4.320 0.000 0.000 0.197 223 K C 1.367 177.974 176.600 0.011 0.000 1.041 223 K CA 0.455 56.749 56.287 0.013 0.000 0.970 223 K CB 0.139 32.646 32.500 0.011 0.000 0.773 223 K HN 0.303 nan 8.250 nan 0.000 0.479 224 L N 0.184 121.413 121.223 0.011 0.000 2.129 224 L HA -0.081 4.259 4.340 0.000 0.000 0.200 224 L C 1.845 178.720 176.870 0.009 0.000 1.159 224 L CA 0.743 55.589 54.840 0.009 0.000 0.795 224 L CB -0.957 41.107 42.059 0.008 0.000 0.951 224 L HN 0.046 nan 8.230 nan 0.000 0.463 225 L N 0.144 121.372 121.223 0.009 0.000 2.143 225 L HA -0.367 3.973 4.340 0.000 0.000 0.231 225 L C 2.507 179.382 176.870 0.009 0.000 1.106 225 L CA 2.129 56.974 54.840 0.008 0.000 0.827 225 L CB -1.125 40.939 42.059 0.009 0.000 0.915 225 L HN 0.305 nan 8.230 nan 0.000 0.448 226 I N -0.644 119.933 120.570 0.011 0.000 2.195 226 I HA -0.451 3.719 4.170 0.000 0.000 0.232 226 I C 2.438 178.561 176.117 0.010 0.000 0.986 226 I CA 2.030 63.338 61.300 0.013 0.000 1.283 226 I CB -0.478 37.532 38.000 0.016 0.000 0.990 226 I HN 0.317 nan 8.210 nan 0.000 0.390 227 E N 0.542 120.748 120.200 0.010 0.000 2.035 227 E HA -0.282 4.068 4.350 0.000 0.000 0.204 227 E C 1.749 178.353 176.600 0.007 0.000 1.025 227 E CA 1.616 58.022 56.400 0.009 0.000 0.835 227 E CB -0.133 29.573 29.700 0.009 0.000 0.764 227 E HN 0.320 nan 8.360 nan 0.000 0.457 228 E N -0.170 120.033 120.200 0.006 0.000 2.385 228 E HA -0.136 4.214 4.350 0.000 0.000 0.201 228 E C 0.334 176.936 176.600 0.003 0.000 1.250 228 E CA 0.252 56.654 56.400 0.005 0.000 1.104 228 E CB 0.122 29.824 29.700 0.004 0.000 1.174 228 E HN 0.242 nan 8.360 nan 0.000 0.461 229 E N -1.616 118.587 120.200 0.004 0.000 2.614 229 E HA 0.084 4.434 4.350 0.000 0.000 0.201 229 E C 1.443 178.043 176.600 -0.000 0.000 0.889 229 E CA 0.437 56.837 56.400 0.001 0.000 1.564 229 E CB 0.030 29.731 29.700 0.002 0.000 1.623 229 E HN 0.199 nan 8.360 nan 0.000 0.898 230 A N 1.505 124.327 122.820 0.003 0.000 2.186 230 A HA -0.071 4.249 4.320 0.000 0.000 0.219 230 A C 2.147 179.733 177.584 0.003 0.000 1.159 230 A CA 1.791 53.830 52.037 0.003 0.000 0.680 230 A CB -0.330 18.674 19.000 0.007 0.000 0.787 230 A HN 0.213 nan 8.150 nan 0.000 0.467 231 A N -0.375 122.447 122.820 0.003 0.000 1.878 231 A HA 0.023 4.343 4.320 0.000 0.000 0.213 231 A C 2.003 179.588 177.584 0.002 0.000 1.192 231 A CA 1.623 53.663 52.037 0.004 0.000 0.619 231 A CB -0.282 18.721 19.000 0.005 0.000 0.837 231 A HN 0.373 nan 8.150 nan 0.000 0.446 232 K N -0.074 120.325 120.400 -0.001 0.000 2.362 232 K HA 0.087 4.407 4.320 0.000 0.000 0.200 232 K C 0.179 176.775 176.600 -0.007 0.000 1.046 232 K CA 0.350 56.635 56.287 -0.004 0.000 0.952 232 K CB -0.344 32.153 32.500 -0.006 0.000 0.753 232 K HN 0.460 nan 8.250 nan 0.000 0.466 233 L N 2.845 124.064 121.223 -0.007 0.000 2.382 233 L HA 0.081 4.421 4.340 0.000 0.000 0.259 233 L C -0.298 176.569 176.870 -0.005 0.000 1.291 233 L CA -0.751 54.083 54.840 -0.010 0.000 1.176 233 L CB -0.882 41.169 42.059 -0.012 0.000 1.373 233 L HN -0.099 nan 8.230 nan 0.000 0.426 234 V N 0.489 120.399 119.914 -0.005 0.000 2.964 234 V HA -0.249 3.871 4.120 0.000 0.000 0.286 234 V C 0.628 176.724 176.094 0.002 0.000 1.363 234 V CA 0.743 63.042 62.300 -0.001 0.000 1.411 234 V CB -0.635 31.186 31.823 -0.003 0.000 0.835 234 V HN 0.890 nan 8.190 nan 0.000 0.487 235 N N 3.865 122.570 118.700 0.008 0.000 2.433 235 N HA 0.310 5.050 4.740 0.000 0.000 0.270 235 N C -2.891 172.633 175.510 0.024 0.000 1.354 235 N CA -0.786 52.273 53.050 0.015 0.000 0.889 235 N CB 0.986 39.484 38.487 0.019 0.000 1.285 235 N HN 0.676 nan 8.380 nan 0.000 0.503 236 P HA 0.270 nan 4.420 nan 0.000 0.304 236 P C -0.356 176.946 177.300 0.003 0.000 1.360 236 P CA -0.069 63.043 63.100 0.019 0.000 0.869 236 P CB 1.260 32.969 31.700 0.015 0.000 0.988 237 E N 0.527 120.725 120.200 -0.004 0.000 2.604 237 E HA -0.269 4.081 4.350 0.000 0.000 0.255 237 E C 0.418 176.990 176.600 -0.047 0.000 1.164 237 E CA 0.901 57.278 56.400 -0.037 0.000 0.737 237 E CB -0.744 28.946 29.700 -0.016 0.000 1.317 237 E HN 0.648 nan 8.360 nan 0.000 0.417 238 E N -0.864 119.311 120.200 -0.042 0.000 2.940 238 E HA -0.024 4.326 4.350 0.000 0.000 0.203 238 E C 1.650 178.227 176.600 -0.038 0.000 0.995 238 E CA 0.298 56.679 56.400 -0.032 0.000 1.396 238 E CB 0.172 29.863 29.700 -0.015 0.000 1.310 238 E HN 0.183 nan 8.360 nan 0.000 0.613 239 L N 1.318 122.524 121.223 -0.027 0.000 2.551 239 L HA 0.082 4.422 4.340 0.000 0.000 0.228 239 L C 1.186 178.020 176.870 -0.060 0.000 1.153 239 L CA 1.112 55.942 54.840 -0.017 0.000 0.851 239 L CB -1.234 40.835 42.059 0.017 0.000 0.959 239 L HN -0.013 nan 8.230 nan 0.000 0.451 240 K N 0.525 120.828 120.400 -0.162 0.000 4.183 240 K HA 0.055 4.375 4.320 0.000 0.000 0.171 240 K C 1.380 177.844 176.600 -0.228 0.000 1.146 240 K CA 0.243 56.294 56.287 -0.393 0.000 1.795 240 K CB -0.877 31.044 32.500 -0.964 0.000 2.483 240 K HN -0.111 nan 8.250 nan 0.000 0.523 241 Q N 1.147 120.814 119.800 -0.222 0.000 2.413 241 Q HA -0.299 4.041 4.340 0.000 0.000 0.225 241 Q C 1.266 177.228 176.000 -0.063 0.000 1.132 241 Q CA 2.838 58.576 55.803 -0.109 0.000 1.009 241 Q CB -0.833 27.858 28.738 -0.078 0.000 1.045 241 Q HN 0.596 nan 8.270 nan 0.000 0.511 242 D N -1.880 118.487 120.400 -0.056 0.000 2.262 242 D HA 0.195 4.835 4.640 0.000 0.000 0.212 242 D C 1.613 177.900 176.300 -0.022 0.000 0.964 242 D CA 1.118 55.101 54.000 -0.028 0.000 0.875 242 D CB -0.459 40.330 40.800 -0.019 0.000 0.996 242 D HN 0.426 nan 8.370 nan 0.000 0.497 243 A N 1.260 124.060 122.820 -0.033 0.000 1.883 243 A HA -0.180 4.140 4.320 0.000 0.000 0.217 243 A C 2.308 179.887 177.584 -0.009 0.000 1.186 243 A CA 1.084 53.112 52.037 -0.016 0.000 0.624 243 A CB -0.841 18.149 19.000 -0.017 0.000 0.822 243 A HN 0.195 nan 8.150 nan 0.000 0.444 244 I N -0.346 120.206 120.570 -0.030 0.000 2.087 244 I HA -0.329 3.841 4.170 0.000 0.000 0.240 244 I C 2.286 178.407 176.117 0.007 0.000 1.054 244 I CA 1.907 63.200 61.300 -0.011 0.000 1.311 244 I CB -0.639 37.341 38.000 -0.033 0.000 1.024 244 I HN 0.270 nan 8.210 nan 0.000 0.402 245 D N 0.738 121.138 120.400 -0.000 0.000 2.191 245 D HA -0.219 4.421 4.640 0.000 0.000 0.195 245 D C 2.032 178.348 176.300 0.028 0.000 1.003 245 D CA 1.543 55.551 54.000 0.014 0.000 0.867 245 D CB -0.139 40.666 40.800 0.008 0.000 0.926 245 D HN 0.397 nan 8.370 nan 0.000 0.450 246 A N 0.388 123.219 122.820 0.020 0.000 1.953 246 A HA -0.276 4.044 4.320 0.000 0.000 0.212 246 A C 2.504 180.107 177.584 0.031 0.000 1.250 246 A CA 3.121 55.171 52.037 0.022 0.000 0.726 246 A CB -1.318 17.691 19.000 0.015 0.000 0.837 246 A HN 0.133 nan 8.150 nan 0.000 0.481 247 V N -0.227 119.705 119.914 0.030 0.000 2.238 247 V HA -0.442 3.678 4.120 0.000 0.000 0.253 247 V C 2.271 178.407 176.094 0.070 0.000 1.050 247 V CA 2.872 65.196 62.300 0.040 0.000 1.045 247 V CB -1.665 30.182 31.823 0.040 0.000 0.670 247 V HN 0.719 nan 8.190 nan 0.000 0.469 248 E N -0.221 120.020 120.200 0.068 0.000 2.110 248 E HA -0.415 3.935 4.350 0.000 0.000 0.225 248 E C 2.372 179.040 176.600 0.114 0.000 1.063 248 E CA 2.349 58.800 56.400 0.085 0.000 0.906 248 E CB -0.465 29.272 29.700 0.063 0.000 0.795 248 E HN 0.742 nan 8.360 nan 0.000 0.479 249 Q N 0.805 120.663 119.800 0.097 0.000 2.082 249 Q HA -0.246 4.095 4.340 0.000 0.000 0.211 249 Q C 0.205 176.349 176.000 0.240 0.000 1.002 249 Q CA 2.093 57.969 55.803 0.122 0.000 0.868 249 Q CB -0.083 28.717 28.738 0.104 0.000 0.931 249 Q HN 0.607 nan 8.270 nan 0.000 0.414 250 H N -4.093 115.000 119.070 0.039 0.000 2.893 250 H HA 0.085 4.641 4.556 0.000 0.000 0.300 250 H C -1.157 174.192 175.328 0.035 0.000 1.287 250 H CA 0.258 56.327 56.048 0.036 0.000 1.916 250 H CB -0.523 29.266 29.762 0.045 0.000 2.098 250 H HN 0.229 nan 8.280 nan 0.000 0.489 251 G N 1.749 110.467 108.800 -0.137 0.000 3.310 251 G HA2 0.699 4.659 3.960 0.000 0.000 0.176 251 G HA3 0.699 4.659 3.960 0.000 0.000 0.176 251 G C -0.382 174.444 174.900 -0.122 0.000 1.307 251 G CA -0.359 44.611 45.100 -0.216 0.000 0.935 251 G HN 0.627 nan 8.290 nan 0.000 0.628 252 I N 0.190 120.767 120.570 0.013 0.000 2.731 252 I HA 0.240 4.410 4.170 0.000 0.000 0.286 252 I C -1.131 175.076 176.117 0.151 0.000 1.421 252 I CA -0.772 60.592 61.300 0.107 0.000 1.071 252 I CB 2.280 40.387 38.000 0.178 0.000 1.375 252 I HN 0.312 nan 8.210 nan 0.000 0.425 253 V N 2.878 122.782 119.914 -0.017 0.000 2.459 253 V HA 0.554 4.674 4.120 0.000 0.000 0.295 253 V C -0.761 175.506 176.094 0.287 0.000 1.029 253 V CA -0.716 61.603 62.300 0.032 0.000 0.874 253 V CB 1.734 33.549 31.823 -0.013 0.000 0.985 253 V HN 0.610 nan 8.190 nan 0.000 0.438 254 F N 5.355 125.336 119.950 0.052 0.000 2.375 254 F HA 0.671 5.198 4.527 0.000 0.000 0.361 254 F C -0.181 175.664 175.800 0.076 0.000 1.117 254 F CA -0.817 57.273 58.000 0.150 0.000 1.037 254 F CB 0.995 40.128 39.000 0.222 0.000 1.192 254 F HN 0.452 nan 8.300 nan 0.000 0.452 255 I N 5.919 126.354 120.570 -0.225 0.000 2.281 255 I HA 0.132 4.302 4.170 0.000 0.000 0.293 255 I C -0.401 175.441 176.117 -0.459 0.000 1.085 255 I CA -0.293 60.863 61.300 -0.241 0.000 1.257 255 I CB 0.256 38.174 38.000 -0.138 0.000 1.430 255 I HN 0.498 nan 8.210 nan 0.000 0.489 256 D N 6.620 126.770 120.400 -0.416 0.000 2.225 256 D HA 0.169 4.809 4.640 0.000 0.000 0.248 256 D C 0.519 176.696 176.300 -0.205 0.000 1.096 256 D CA 0.271 54.019 54.000 -0.421 0.000 0.863 256 D CB 0.942 41.648 40.800 -0.156 0.000 1.156 256 D HN 0.632 nan 8.370 nan 0.000 0.450 257 E N 1.624 121.730 120.200 -0.158 0.000 4.342 257 E HA -0.185 4.165 4.350 0.000 0.000 0.384 257 E C 1.655 178.194 176.600 -0.102 0.000 0.603 257 E CA 0.354 56.706 56.400 -0.081 0.000 1.479 257 E CB -1.193 28.463 29.700 -0.073 0.000 1.846 257 E HN 0.568 nan 8.360 nan 0.000 0.361 258 I N 1.743 122.244 120.570 -0.115 0.000 2.242 258 I HA -0.447 3.723 4.170 0.000 0.000 0.242 258 I C 2.399 178.420 176.117 -0.160 0.000 0.998 258 I CA 2.412 63.643 61.300 -0.115 0.000 1.283 258 I CB -0.762 37.203 38.000 -0.058 0.000 0.985 258 I HN 0.343 nan 8.210 nan 0.000 0.415 259 D N 1.383 121.627 120.400 -0.260 0.000 2.191 259 D HA -0.292 4.348 4.640 0.000 0.000 0.195 259 D C 1.768 177.847 176.300 -0.369 0.000 1.003 259 D CA 1.784 55.413 54.000 -0.619 0.000 0.867 259 D CB -0.654 39.377 40.800 -1.282 0.000 0.926 259 D HN 0.317 nan 8.370 nan 0.000 0.450 260 K N -0.656 119.607 120.400 -0.228 0.000 2.589 260 K HA 0.199 4.519 4.320 0.000 0.000 0.192 260 K C 0.670 177.198 176.600 -0.119 0.000 1.029 260 K CA 0.168 56.363 56.287 -0.152 0.000 1.031 260 K CB -0.023 32.419 32.500 -0.097 0.000 0.821 260 K HN 0.341 nan 8.250 nan 0.000 0.502 261 I N 0.513 121.004 120.570 -0.133 0.000 3.736 261 I HA 0.109 4.279 4.170 0.000 0.000 0.338 261 I C -0.388 175.674 176.117 -0.090 0.000 1.558 261 I CA -0.587 60.657 61.300 -0.094 0.000 1.147 261 I CB 0.093 38.036 38.000 -0.095 0.000 1.275 261 I HN 0.138 nan 8.210 nan 0.000 0.454 262 C N -2.952 116.284 119.300 -0.107 0.000 3.311 262 C HA 0.425 4.885 4.460 0.000 0.000 0.325 262 C C 0.961 175.902 174.990 -0.082 0.000 1.352 262 C CA -0.961 58.005 59.018 -0.088 0.000 1.308 262 C CB 2.405 30.087 27.740 -0.096 0.000 1.619 262 C HN 0.193 nan 8.230 nan 0.000 0.469 263 K N 0.113 120.480 120.400 -0.054 0.000 1.997 263 K HA 0.116 4.436 4.320 0.000 0.000 0.212 263 K C 0.569 177.146 176.600 -0.039 0.000 1.033 263 K CA 0.509 56.772 56.287 -0.040 0.000 0.950 263 K CB -0.322 32.163 32.500 -0.025 0.000 0.751 263 K HN 0.775 nan 8.250 nan 0.000 0.444 264 R N 1.657 122.141 120.500 -0.027 0.000 2.291 264 R HA -0.154 4.187 4.340 0.000 0.000 0.270 264 R C 0.174 176.462 176.300 -0.020 0.000 1.002 264 R CA 0.598 56.687 56.100 -0.019 0.000 0.920 264 R CB -1.624 28.665 30.300 -0.018 0.000 2.449 264 R HN 0.629 nan 8.270 nan 0.000 0.527 265 G N 2.186 110.978 108.800 -0.014 0.000 2.518 265 G HA2 -0.070 3.890 3.960 0.000 0.000 0.467 265 G HA3 -0.070 3.890 3.960 0.000 0.000 0.467 265 G C 0.373 175.266 174.900 -0.012 0.000 1.268 265 G CA 0.809 45.902 45.100 -0.012 0.000 1.268 265 G HN 0.817 nan 8.290 nan 0.000 0.728 266 E N -2.656 117.538 120.200 -0.009 0.000 2.761 266 E HA -0.309 4.041 4.350 0.000 0.000 0.309 266 E C 2.217 178.810 176.600 -0.011 0.000 1.357 266 E CA 1.690 58.084 56.400 -0.009 0.000 1.342 266 E CB -1.923 27.773 29.700 -0.007 0.000 1.860 266 E HN 0.921 nan 8.360 nan 0.000 0.567 267 S N 0.072 115.765 115.700 -0.012 0.000 2.383 267 S HA -0.003 4.467 4.470 0.000 0.000 0.227 267 S C 1.561 176.149 174.600 -0.019 0.000 1.026 267 S CA 2.085 60.277 58.200 -0.014 0.000 0.981 267 S CB -0.006 63.187 63.200 -0.012 0.000 0.818 267 S HN 0.304 nan 8.310 nan 0.000 0.472 268 S N 0.770 116.455 115.700 -0.024 0.000 2.537 268 S HA 0.565 5.035 4.470 0.000 0.000 0.246 268 S C 0.101 174.679 174.600 -0.036 0.000 1.036 268 S CA -0.203 57.976 58.200 -0.035 0.000 1.041 268 S CB -0.419 62.752 63.200 -0.049 0.000 0.799 268 S HN 0.749 nan 8.310 nan 0.000 0.456 269 G N 2.086 110.871 108.800 -0.025 0.000 2.782 269 G HA2 0.511 4.471 3.960 0.000 0.000 0.280 269 G HA3 0.511 4.471 3.960 0.000 0.000 0.280 269 G C -2.307 172.586 174.900 -0.012 0.000 1.526 269 G CA -1.054 44.034 45.100 -0.020 0.000 1.083 269 G HN 0.218 nan 8.290 nan 0.000 0.552 270 P HA 0.027 nan 4.420 nan 0.000 0.205 270 P C 0.052 177.358 177.300 0.011 0.000 1.203 270 P CA 0.795 63.895 63.100 0.001 0.000 0.926 270 P CB 0.507 32.209 31.700 0.005 0.000 0.767 271 D N -2.467 117.945 120.400 0.021 0.000 2.654 271 D HA 0.180 4.820 4.640 0.000 0.000 0.255 271 D C -0.067 176.239 176.300 0.011 0.000 1.101 271 D CA -0.620 53.393 54.000 0.021 0.000 1.116 271 D CB 1.247 42.070 40.800 0.038 0.000 1.348 271 D HN -0.118 nan 8.370 nan 0.000 0.609 272 V N -0.021 119.898 119.914 0.007 0.000 3.416 272 V HA 0.188 4.308 4.120 0.000 0.000 0.334 272 V C 0.889 176.988 176.094 0.007 0.000 1.271 272 V CA 0.788 63.089 62.300 0.001 0.000 1.274 272 V CB -0.692 31.129 31.823 -0.004 0.000 1.153 272 V HN 0.456 nan 8.190 nan 0.000 0.433 273 S N 0.974 116.687 115.700 0.022 0.000 2.851 273 S HA 0.136 4.606 4.470 0.000 0.000 0.227 273 S C 1.447 176.070 174.600 0.039 0.000 0.958 273 S CA 0.315 58.535 58.200 0.034 0.000 0.990 273 S CB -0.353 62.887 63.200 0.066 0.000 0.790 273 S HN 0.850 nan 8.310 nan 0.000 0.509 274 R N -0.144 120.368 120.500 0.019 0.000 2.320 274 R HA 0.308 4.648 4.340 0.000 0.000 0.193 274 R C 1.838 178.135 176.300 -0.005 0.000 0.885 274 R CA 0.480 56.587 56.100 0.011 0.000 1.085 274 R CB -0.807 29.493 30.300 -0.001 0.000 1.253 274 R HN 0.446 nan 8.270 nan 0.000 0.636 275 E N 1.797 121.990 120.200 -0.012 0.000 2.149 275 E HA -0.239 4.111 4.350 0.000 0.000 0.215 275 E C 1.952 178.542 176.600 -0.017 0.000 1.055 275 E CA 2.686 59.075 56.400 -0.020 0.000 0.870 275 E CB -0.726 28.964 29.700 -0.016 0.000 0.764 275 E HN 0.444 nan 8.360 nan 0.000 0.463 276 G N -0.058 108.737 108.800 -0.008 0.000 2.606 276 G HA2 -0.373 3.587 3.960 0.000 0.000 0.221 276 G HA3 -0.373 3.587 3.960 0.000 0.000 0.221 276 G C 1.749 176.649 174.900 0.001 0.000 1.152 276 G CA 1.301 46.400 45.100 -0.003 0.000 0.765 276 G HN 0.333 nan 8.290 nan 0.000 0.595 277 V N 0.407 120.326 119.914 0.008 0.000 2.490 277 V HA -0.212 3.908 4.120 0.000 0.000 0.250 277 V C 2.958 179.027 176.094 -0.042 0.000 1.061 277 V CA 2.377 64.683 62.300 0.009 0.000 1.064 277 V CB -0.305 31.543 31.823 0.041 0.000 0.670 277 V HN 0.519 nan 8.190 nan 0.000 0.461 278 Q N -0.803 118.965 119.800 -0.054 0.000 2.096 278 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 278 Q C 2.408 178.372 176.000 -0.060 0.000 0.982 278 Q CA 1.816 57.577 55.803 -0.071 0.000 0.850 278 Q CB -0.169 28.533 28.738 -0.060 0.000 0.901 278 Q HN 0.588 nan 8.270 nan 0.000 0.422 279 R N 0.536 121.014 120.500 -0.037 0.000 2.089 279 R HA -0.140 4.200 4.340 0.000 0.000 0.222 279 R C 1.807 178.092 176.300 -0.025 0.000 1.151 279 R CA 1.648 57.730 56.100 -0.030 0.000 0.908 279 R CB -0.359 29.929 30.300 -0.020 0.000 0.813 279 R HN 0.176 nan 8.270 nan 0.000 0.440 280 D N 0.496 120.894 120.400 -0.003 0.000 2.968 280 D HA -0.302 4.338 4.640 0.000 0.000 0.215 280 D C 1.790 178.089 176.300 -0.001 0.000 1.086 280 D CA 1.765 55.775 54.000 0.017 0.000 0.891 280 D CB -0.559 40.277 40.800 0.061 0.000 1.019 280 D HN 0.088 nan 8.370 nan 0.000 0.494 281 L N 0.002 121.206 121.223 -0.032 0.000 2.026 281 L HA -0.280 4.060 4.340 0.000 0.000 0.231 281 L C 2.526 179.331 176.870 -0.109 0.000 1.095 281 L CA 1.595 56.378 54.840 -0.096 0.000 0.810 281 L CB -0.989 40.973 42.059 -0.162 0.000 0.909 281 L HN 0.338 nan 8.230 nan 0.000 0.444 282 L N -0.723 120.439 121.223 -0.102 0.000 2.306 282 L HA -0.361 3.979 4.340 0.000 0.000 0.249 282 L C 0.062 176.876 176.870 -0.092 0.000 1.112 282 L CA 2.955 57.734 54.840 -0.100 0.000 0.829 282 L CB -2.279 39.743 42.059 -0.062 0.000 0.975 282 L HN 0.188 nan 8.230 nan 0.000 0.429 283 P HA -0.270 nan 4.420 nan 0.000 0.226 283 P C 1.837 179.134 177.300 -0.005 0.000 1.154 283 P CA 1.878 64.966 63.100 -0.021 0.000 0.918 283 P CB -0.081 31.619 31.700 -0.000 0.000 0.790 284 L N -0.876 120.345 121.223 -0.004 0.000 1.934 284 L HA -0.249 4.091 4.340 0.000 0.000 0.227 284 L C 2.504 179.434 176.870 0.099 0.000 1.084 284 L CA 2.234 57.120 54.840 0.077 0.000 0.790 284 L CB -1.374 40.707 42.059 0.036 0.000 0.896 284 L HN -0.070 nan 8.230 nan 0.000 0.437 285 V N -0.940 118.853 119.914 -0.202 0.000 2.380 285 V HA -0.322 3.798 4.120 0.000 0.000 0.251 285 V C 2.126 178.203 176.094 -0.028 0.000 1.063 285 V CA 2.441 64.582 62.300 -0.266 0.000 1.055 285 V CB -0.429 31.004 31.823 -0.650 0.000 0.657 285 V HN 0.587 nan 8.190 nan 0.000 0.455 286 E N -0.067 120.098 120.200 -0.057 0.000 2.442 286 E HA 0.259 4.609 4.350 0.000 0.000 0.195 286 E C 0.828 177.410 176.600 -0.030 0.000 1.030 286 E CA 0.562 56.938 56.400 -0.040 0.000 0.869 286 E CB 0.119 29.788 29.700 -0.051 0.000 0.857 286 E HN 0.874 nan 8.360 nan 0.000 0.505 287 G N 0.802 109.598 108.800 -0.006 0.000 2.992 287 G HA2 -0.114 3.846 3.960 0.000 0.000 0.677 287 G HA3 -0.114 3.846 3.960 0.000 0.000 0.677 287 G C -0.416 174.476 174.900 -0.013 0.000 1.191 287 G CA -0.473 44.617 45.100 -0.018 0.000 1.178 287 G HN 0.281 nan 8.290 nan 0.000 0.506 288 C N -0.052 119.258 119.300 0.017 0.000 3.323 288 C HA 0.987 5.447 4.460 0.000 0.000 0.324 288 C C 0.633 175.647 174.990 0.039 0.000 1.428 288 C CA -0.219 58.813 59.018 0.023 0.000 1.368 288 C CB 1.461 29.220 27.740 0.032 0.000 1.731 288 C HN 1.122 nan 8.230 nan 0.000 0.455 289 T N 0.071 114.648 114.554 0.038 0.000 2.923 289 T HA 0.785 5.135 4.350 0.000 0.000 0.281 289 T C -0.517 174.212 174.700 0.047 0.000 0.995 289 T CA -0.523 61.605 62.100 0.047 0.000 0.985 289 T CB 1.446 70.340 68.868 0.043 0.000 1.114 289 T HN 0.890 nan 8.240 nan 0.000 0.548 290 V N 0.381 120.325 119.914 0.051 0.000 3.049 290 V HA 0.560 4.681 4.120 0.000 0.000 0.309 290 V C -0.224 175.897 176.094 0.045 0.000 1.148 290 V CA -0.990 61.339 62.300 0.049 0.000 0.990 290 V CB 2.337 34.196 31.823 0.060 0.000 1.039 290 V HN 0.960 nan 8.190 nan 0.000 0.430 291 S N 1.720 117.443 115.700 0.038 0.000 2.537 291 S HA 0.716 5.186 4.470 0.000 0.000 0.275 291 S C -0.265 174.357 174.600 0.037 0.000 1.272 291 S CA 0.198 58.419 58.200 0.034 0.000 1.050 291 S CB 0.864 64.079 63.200 0.025 0.000 0.961 291 S HN 1.056 nan 8.310 nan 0.000 0.496 292 T N 2.962 117.540 114.554 0.040 0.000 2.739 292 T HA 0.343 4.693 4.350 0.000 0.000 0.303 292 T C 0.394 175.119 174.700 0.042 0.000 1.389 292 T CA -0.778 61.346 62.100 0.040 0.000 1.001 292 T CB 0.532 69.430 68.868 0.050 0.000 1.436 292 T HN 0.604 nan 8.240 nan 0.000 0.500 293 K N 0.708 121.128 120.400 0.033 0.000 2.202 293 K HA -0.133 4.187 4.320 0.000 0.000 0.227 293 K C 0.632 177.272 176.600 0.066 0.000 0.856 293 K CA 1.098 57.397 56.287 0.019 0.000 1.034 293 K CB -0.987 31.514 32.500 0.002 0.000 0.610 293 K HN 0.574 nan 8.250 nan 0.000 0.718 294 H N 1.486 120.565 119.070 0.015 0.000 3.629 294 H HA 0.195 4.752 4.556 0.000 0.000 0.245 294 H C 0.396 175.735 175.328 0.018 0.000 1.599 294 H CA 1.120 57.177 56.048 0.015 0.000 1.557 294 H CB -1.273 28.498 29.762 0.014 0.000 1.823 294 H HN 0.610 nan 8.280 nan 0.000 0.614 295 G N 2.413 111.331 108.800 0.196 0.000 2.690 295 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 295 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 295 G C -0.208 174.735 174.900 0.073 0.000 1.277 295 G CA -0.739 44.426 45.100 0.109 0.000 0.799 295 G HN 0.406 nan 8.290 nan 0.000 0.613 296 M N 0.587 120.221 119.600 0.057 0.000 2.200 296 M HA 0.363 4.843 4.480 0.000 0.000 0.355 296 M C 0.515 176.845 176.300 0.050 0.000 1.283 296 M CA -0.172 55.158 55.300 0.050 0.000 1.124 296 M CB 1.074 33.700 32.600 0.044 0.000 1.625 296 M HN 0.415 nan 8.290 nan 0.000 0.463 297 V N 4.003 123.950 119.914 0.054 0.000 2.547 297 V HA 0.381 4.501 4.120 0.000 0.000 0.299 297 V C -0.159 175.974 176.094 0.065 0.000 1.040 297 V CA -0.888 61.446 62.300 0.058 0.000 0.913 297 V CB 1.985 33.844 31.823 0.059 0.000 0.992 297 V HN 0.717 nan 8.190 nan 0.000 0.449 298 K N 1.834 122.278 120.400 0.074 0.000 2.316 298 K HA 0.331 4.651 4.320 0.000 0.000 0.267 298 K C 1.203 177.857 176.600 0.091 0.000 1.025 298 K CA 0.095 56.432 56.287 0.084 0.000 0.896 298 K CB 1.367 33.928 32.500 0.101 0.000 1.124 298 K HN 0.914 nan 8.250 nan 0.000 0.451 299 T N 1.061 115.667 114.554 0.086 0.000 2.708 299 T HA -0.182 4.168 4.350 0.000 0.000 0.266 299 T C 1.159 175.915 174.700 0.093 0.000 1.037 299 T CA 1.587 63.749 62.100 0.104 0.000 1.146 299 T CB -0.381 68.571 68.868 0.140 0.000 0.865 299 T HN 0.770 nan 8.240 nan 0.000 0.435 300 D N 0.904 121.332 120.400 0.046 0.000 3.341 300 D HA -0.282 4.358 4.640 0.000 0.000 0.555 300 D C 1.606 177.798 176.300 -0.179 0.000 1.144 300 D CA 2.567 56.521 54.000 -0.076 0.000 1.558 300 D CB -0.966 39.816 40.800 -0.030 0.000 0.293 300 D HN 0.666 nan 8.370 nan 0.000 0.645 301 H N -0.746 118.386 119.070 0.104 0.000 2.622 301 H HA 0.275 4.832 4.556 0.000 0.000 0.269 301 H C 0.553 175.906 175.328 0.042 0.000 0.977 301 H CA -0.181 55.909 56.048 0.070 0.000 1.179 301 H CB 0.139 29.937 29.762 0.059 0.000 1.458 301 H HN 0.257 nan 8.280 nan 0.000 0.531 302 I N 2.005 122.643 120.570 0.114 0.000 3.017 302 I HA -0.220 3.950 4.170 0.000 0.000 0.310 302 I C 0.413 176.491 176.117 -0.065 0.000 1.220 302 I CA 0.390 61.693 61.300 0.004 0.000 1.450 302 I CB 0.342 38.232 38.000 -0.182 0.000 1.317 302 I HN -0.022 nan 8.210 nan 0.000 0.570 303 L N 7.175 128.404 121.223 0.010 0.000 2.325 303 L HA 0.534 4.874 4.340 0.000 0.000 0.279 303 L C -1.120 175.646 176.870 -0.174 0.000 1.054 303 L CA 0.255 55.117 54.840 0.036 0.000 0.804 303 L CB 0.916 43.128 42.059 0.255 0.000 1.200 303 L HN 0.279 nan 8.230 nan 0.000 0.436 304 F N 5.245 125.292 119.950 0.162 0.000 2.507 304 F HA 0.595 5.122 4.527 0.000 0.000 0.325 304 F C -0.316 175.572 175.800 0.147 0.000 1.116 304 F CA -0.495 57.586 58.000 0.135 0.000 0.930 304 F CB 1.750 40.796 39.000 0.077 0.000 1.146 304 F HN 0.217 nan 8.300 nan 0.000 0.447 305 I N 3.549 124.363 120.570 0.408 0.000 2.503 305 I HA 0.439 4.609 4.170 0.000 0.000 0.282 305 I C -0.782 175.451 176.117 0.192 0.000 1.059 305 I CA -0.612 60.894 61.300 0.343 0.000 1.081 305 I CB 1.651 39.928 38.000 0.462 0.000 1.210 305 I HN 0.608 nan 8.210 nan 0.000 0.450 306 A N 4.662 127.525 122.820 0.073 0.000 2.249 306 A HA 0.702 5.022 4.320 0.000 0.000 0.314 306 A C 0.053 177.606 177.584 -0.051 0.000 1.290 306 A CA -0.291 51.703 52.037 -0.072 0.000 0.893 306 A CB 1.217 20.197 19.000 -0.034 0.000 1.165 306 A HN 0.648 nan 8.150 nan 0.000 0.530 307 S N 2.404 117.990 115.700 -0.190 0.000 2.647 307 S HA 0.876 5.346 4.470 0.000 0.000 0.284 307 S C 0.540 175.189 174.600 0.083 0.000 1.134 307 S CA 0.591 58.750 58.200 -0.069 0.000 1.027 307 S CB 0.809 63.840 63.200 -0.281 0.000 1.180 307 S HN 2.678 nan 8.310 nan 0.000 0.521 308 G N -0.808 108.078 108.800 0.144 0.000 2.612 308 G HA2 0.381 4.341 3.960 0.000 0.000 0.686 308 G HA3 0.381 4.341 3.960 0.000 0.000 0.686 308 G C 0.178 175.296 174.900 0.363 0.000 1.274 308 G CA -0.152 45.075 45.100 0.211 0.000 0.849 308 G HN 1.497 nan 8.290 nan 0.000 0.595 309 A N -1.045 121.992 122.820 0.360 0.000 2.127 309 A HA 0.700 5.020 4.320 0.000 0.000 0.204 309 A C 1.031 178.910 177.584 0.491 0.000 1.243 309 A CA 1.132 53.371 52.037 0.335 0.000 0.887 309 A CB -0.075 19.033 19.000 0.179 0.000 0.933 309 A HN 1.951 nan 8.150 nan 0.000 0.479 310 F N -0.130 119.824 119.950 0.007 0.000 3.040 310 F HA -0.305 4.222 4.527 0.000 0.000 0.298 310 F C 1.297 177.101 175.800 0.007 0.000 0.948 310 F CA 0.677 58.679 58.000 0.004 0.000 1.022 310 F CB -2.060 36.942 39.000 0.003 0.000 1.023 310 F HN 0.503 nan 8.300 nan 0.000 0.742 311 Q N -0.433 119.446 119.800 0.131 0.000 2.331 311 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 311 Q C 1.893 177.920 176.000 0.046 0.000 0.944 311 Q CA 1.302 57.156 55.803 0.084 0.000 0.892 311 Q CB 0.234 29.007 28.738 0.058 0.000 0.983 311 Q HN 0.718 nan 8.270 nan 0.000 0.482 312 I N 0.448 121.021 120.570 0.005 0.000 2.296 312 I HA -0.022 4.148 4.170 0.000 0.000 0.242 312 I C 1.417 177.511 176.117 -0.038 0.000 1.087 312 I CA 0.777 62.057 61.300 -0.032 0.000 1.393 312 I CB 0.001 37.955 38.000 -0.077 0.000 1.093 312 I HN 0.220 nan 8.210 nan 0.000 0.421 313 A N 0.338 123.107 122.820 -0.086 0.000 3.907 313 A HA 0.720 5.040 4.320 0.000 0.000 0.166 313 A C -0.795 176.881 177.584 0.154 0.000 0.948 313 A CA -0.268 51.758 52.037 -0.019 0.000 1.077 313 A CB 0.779 19.731 19.000 -0.080 0.000 1.553 313 A HN 0.085 nan 8.150 nan 0.000 0.740 314 K N -0.912 119.637 120.400 0.248 0.000 2.546 314 K HA 0.443 4.763 4.320 0.000 0.000 0.264 314 K C -2.687 174.214 176.600 0.501 0.000 0.937 314 K CA -1.408 55.122 56.287 0.405 0.000 0.833 314 K CB 2.401 34.999 32.500 0.164 0.000 1.378 314 K HN 0.109 nan 8.250 nan 0.000 0.432 315 P HA -0.205 nan 4.420 nan 0.000 0.218 315 P C 1.006 178.417 177.300 0.185 0.000 1.149 315 P CA 1.173 64.484 63.100 0.352 0.000 0.817 315 P CB 0.170 31.821 31.700 -0.083 0.000 0.785 316 S N -1.262 114.504 115.700 0.110 0.000 2.512 316 S HA -0.204 4.267 4.470 0.000 0.000 0.253 316 S C 1.305 175.944 174.600 0.065 0.000 0.984 316 S CA 1.543 59.782 58.200 0.065 0.000 0.962 316 S CB -1.149 62.078 63.200 0.046 0.000 0.747 316 S HN 0.069 nan 8.310 nan 0.000 0.525 317 D N 0.496 120.954 120.400 0.096 0.000 2.402 317 D HA 0.383 5.023 4.640 0.000 0.000 0.216 317 D C 0.043 176.362 176.300 0.032 0.000 1.128 317 D CA -0.120 53.911 54.000 0.053 0.000 0.833 317 D CB 0.152 40.976 40.800 0.040 0.000 0.971 317 D HN 0.411 nan 8.370 nan 0.000 0.503 318 L N 0.368 121.619 121.223 0.047 0.000 2.456 318 L HA 0.300 4.640 4.340 0.000 0.000 0.257 318 L C 0.904 177.774 176.870 -0.000 0.000 1.162 318 L CA -0.721 54.128 54.840 0.015 0.000 0.808 318 L CB 0.887 42.962 42.059 0.027 0.000 1.136 318 L HN -0.149 nan 8.230 nan 0.000 0.466 319 I N 2.804 123.365 120.570 -0.015 0.000 2.996 319 I HA -0.137 4.033 4.170 0.000 0.000 0.311 319 I C -1.004 175.105 176.117 -0.013 0.000 1.219 319 I CA -0.562 60.728 61.300 -0.017 0.000 1.452 319 I CB 0.149 38.133 38.000 -0.026 0.000 1.319 319 I HN 0.574 nan 8.210 nan 0.000 0.564 320 P HA -0.198 nan 4.420 nan 0.000 0.215 320 P C 1.098 178.389 177.300 -0.015 0.000 1.157 320 P CA 1.540 64.634 63.100 -0.009 0.000 0.874 320 P CB 0.202 31.896 31.700 -0.009 0.000 0.790 321 E N 0.170 120.357 120.200 -0.021 0.000 2.037 321 E HA -0.209 4.141 4.350 0.000 0.000 0.214 321 E C 2.174 178.752 176.600 -0.036 0.000 1.041 321 E CA 1.094 57.477 56.400 -0.028 0.000 0.872 321 E CB -1.287 28.393 29.700 -0.032 0.000 0.785 321 E HN 0.008 nan 8.360 nan 0.000 0.476 322 L N 1.229 122.424 121.223 -0.047 0.000 2.011 322 L HA -0.330 4.010 4.340 0.000 0.000 0.225 322 L C 2.224 179.074 176.870 -0.034 0.000 1.084 322 L CA 1.947 56.753 54.840 -0.057 0.000 0.791 322 L CB -1.243 40.781 42.059 -0.058 0.000 0.898 322 L HN 0.357 nan 8.230 nan 0.000 0.440 323 Q N -1.076 118.714 119.800 -0.016 0.000 2.315 323 Q HA -0.230 4.110 4.340 0.000 0.000 0.213 323 Q C 1.562 177.559 176.000 -0.004 0.000 0.994 323 Q CA 1.805 57.607 55.803 -0.001 0.000 0.906 323 Q CB -0.364 28.375 28.738 0.003 0.000 0.918 323 Q HN 0.704 nan 8.270 nan 0.000 0.427 324 G N -1.216 107.577 108.800 -0.012 0.000 3.324 324 G HA2 0.031 3.991 3.960 0.000 0.000 0.251 324 G HA3 0.031 3.991 3.960 0.000 0.000 0.251 324 G C 0.965 175.861 174.900 -0.007 0.000 1.072 324 G CA -0.309 44.786 45.100 -0.007 0.000 0.787 324 G HN 0.029 nan 8.290 nan 0.000 0.537 325 R N -0.070 120.422 120.500 -0.014 0.000 2.472 325 R HA 0.319 4.659 4.340 0.000 0.000 0.279 325 R C -0.038 176.265 176.300 0.006 0.000 0.953 325 R CA -0.154 55.940 56.100 -0.010 0.000 1.088 325 R CB 0.319 30.593 30.300 -0.044 0.000 1.197 325 R HN 0.248 nan 8.270 nan 0.000 0.536 326 L N 2.497 123.723 121.223 0.005 0.000 2.935 326 L HA 0.261 4.601 4.340 0.000 0.000 0.243 326 L C -1.402 175.479 176.870 0.019 0.000 1.313 326 L CA -1.156 53.695 54.840 0.018 0.000 0.969 326 L CB 1.401 43.466 42.059 0.009 0.000 1.320 326 L HN -0.149 nan 8.230 nan 0.000 0.511 327 P HA -0.193 nan 4.420 nan 0.000 0.214 327 P C 0.633 177.946 177.300 0.021 0.000 1.163 327 P CA 1.346 64.459 63.100 0.022 0.000 0.889 327 P CB 0.440 32.159 31.700 0.032 0.000 0.790 328 I N 1.106 121.696 120.570 0.032 0.000 2.322 328 I HA 0.145 4.315 4.170 0.000 0.000 0.292 328 I C 0.854 176.985 176.117 0.023 0.000 1.060 328 I CA -0.400 60.918 61.300 0.031 0.000 1.309 328 I CB 0.379 38.407 38.000 0.046 0.000 1.415 328 I HN -0.156 nan 8.210 nan 0.000 0.492 329 R N 6.005 126.508 120.500 0.005 0.000 2.532 329 R HA 0.780 5.120 4.340 0.000 0.000 0.295 329 R C -0.759 175.533 176.300 -0.014 0.000 0.968 329 R CA -0.773 55.316 56.100 -0.017 0.000 0.916 329 R CB 2.405 32.683 30.300 -0.036 0.000 1.124 329 R HN 0.500 nan 8.270 nan 0.000 0.463 330 V N -1.691 118.209 119.914 -0.022 0.000 3.000 330 V HA 0.487 4.607 4.120 0.000 0.000 0.300 330 V C -0.634 175.446 176.094 -0.023 0.000 1.251 330 V CA -0.971 61.322 62.300 -0.012 0.000 0.972 330 V CB 2.669 34.500 31.823 0.013 0.000 1.065 330 V HN 0.698 nan 8.190 nan 0.000 0.431 331 E N 2.511 122.699 120.200 -0.019 0.000 2.248 331 E HA 0.714 5.064 4.350 0.000 0.000 0.272 331 E C -1.472 175.132 176.600 0.006 0.000 1.008 331 E CA -0.749 55.641 56.400 -0.017 0.000 0.856 331 E CB 2.087 31.773 29.700 -0.023 0.000 1.120 331 E HN 0.607 nan 8.360 nan 0.000 0.397 332 L N 1.461 122.695 121.223 0.018 0.000 2.301 332 L HA 0.389 4.729 4.340 0.000 0.000 0.264 332 L C -0.732 176.155 176.870 0.029 0.000 1.016 332 L CA -0.775 54.082 54.840 0.029 0.000 0.821 332 L CB 1.550 43.638 42.059 0.048 0.000 1.346 332 L HN 0.405 nan 8.230 nan 0.000 0.429 333 Q N 0.083 119.900 119.800 0.028 0.000 2.456 333 Q HA 0.839 5.179 4.340 0.000 0.000 0.283 333 Q C -0.928 175.090 176.000 0.029 0.000 1.084 333 Q CA -0.746 55.072 55.803 0.025 0.000 0.801 333 Q CB 1.743 30.488 28.738 0.012 0.000 1.434 333 Q HN 0.720 nan 8.270 nan 0.000 0.419 334 A N 1.212 124.052 122.820 0.033 0.000 2.371 334 A HA 0.553 4.873 4.320 0.000 0.000 0.257 334 A C -0.637 176.952 177.584 0.008 0.000 1.089 334 A CA -0.406 51.657 52.037 0.044 0.000 0.794 334 A CB -0.070 18.969 19.000 0.064 0.000 1.029 334 A HN 0.544 nan 8.150 nan 0.000 0.488 335 L N 1.085 122.309 121.223 0.001 0.000 2.476 335 L HA 0.384 4.724 4.340 0.000 0.000 0.264 335 L C 1.030 177.743 176.870 -0.262 0.000 1.224 335 L CA 0.378 55.167 54.840 -0.085 0.000 0.821 335 L CB -0.231 41.824 42.059 -0.006 0.000 1.101 335 L HN 0.719 nan 8.230 nan 0.000 0.488 336 T N -2.728 111.609 114.554 -0.362 0.000 2.925 336 T HA 0.389 4.739 4.350 0.000 0.000 0.285 336 T C 1.312 175.505 174.700 -0.845 0.000 1.021 336 T CA -0.072 61.708 62.100 -0.534 0.000 1.042 336 T CB 1.210 69.858 68.868 -0.367 0.000 1.037 336 T HN 0.795 nan 8.240 nan 0.000 0.481 337 T N 1.678 115.687 114.554 -0.909 0.000 2.582 337 T HA -0.353 3.997 4.350 0.000 0.000 0.238 337 T C 2.032 176.590 174.700 -0.238 0.000 1.283 337 T CA 2.449 64.232 62.100 -0.529 0.000 1.101 337 T CB -1.864 66.635 68.868 -0.614 0.000 0.823 337 T HN 0.743 nan 8.240 nan 0.000 0.467 338 S N 2.674 118.228 115.700 -0.243 0.000 2.363 338 S HA -0.181 4.289 4.470 0.000 0.000 0.218 338 S C 1.734 176.287 174.600 -0.079 0.000 1.035 338 S CA 1.373 59.497 58.200 -0.127 0.000 1.043 338 S CB -1.004 62.119 63.200 -0.129 0.000 0.986 338 S HN 0.524 nan 8.310 nan 0.000 0.423 339 D N 1.181 121.501 120.400 -0.134 0.000 2.248 339 D HA -0.137 4.503 4.640 0.000 0.000 0.191 339 D C 1.486 177.844 176.300 0.097 0.000 1.013 339 D CA 1.225 55.189 54.000 -0.060 0.000 0.883 339 D CB -0.453 40.275 40.800 -0.120 0.000 0.915 339 D HN 0.282 nan 8.370 nan 0.000 0.448 340 F N 0.848 120.776 119.950 -0.037 0.000 2.009 340 F HA -0.052 4.475 4.527 0.000 0.000 0.293 340 F C 2.474 178.238 175.800 -0.060 0.000 1.156 340 F CA 0.757 58.734 58.000 -0.039 0.000 1.168 340 F CB -1.271 37.713 39.000 -0.028 0.000 0.981 340 F HN 0.001 nan 8.300 nan 0.000 0.475 341 E N -0.067 120.263 120.200 0.218 0.000 2.257 341 E HA -0.348 4.002 4.350 0.000 0.000 0.229 341 E C 2.188 178.809 176.600 0.035 0.000 1.089 341 E CA 2.578 59.016 56.400 0.064 0.000 0.947 341 E CB -0.248 29.469 29.700 0.028 0.000 0.808 341 E HN 0.384 nan 8.360 nan 0.000 0.471 342 R N -0.188 120.340 120.500 0.047 0.000 2.090 342 R HA -0.046 4.294 4.340 0.000 0.000 0.228 342 R C 2.488 178.805 176.300 0.029 0.000 1.110 342 R CA 1.185 57.300 56.100 0.025 0.000 0.973 342 R CB -0.307 30.002 30.300 0.015 0.000 0.869 342 R HN 0.278 nan 8.270 nan 0.000 0.440 343 I N 1.168 121.772 120.570 0.056 0.000 2.493 343 I HA -0.236 3.934 4.170 0.000 0.000 0.254 343 I C 2.190 178.290 176.117 -0.029 0.000 1.160 343 I CA 1.067 62.386 61.300 0.033 0.000 1.445 343 I CB -0.206 37.835 38.000 0.069 0.000 1.086 343 I HN 0.124 nan 8.210 nan 0.000 0.433 344 L N 0.201 121.394 121.223 -0.050 0.000 2.141 344 L HA -0.181 4.159 4.340 0.000 0.000 0.209 344 L C 2.516 179.337 176.870 -0.081 0.000 1.094 344 L CA 1.938 56.704 54.840 -0.123 0.000 0.763 344 L CB -0.389 41.563 42.059 -0.178 0.000 0.908 344 L HN 0.482 nan 8.230 nan 0.000 0.437 345 T N -6.026 108.510 114.554 -0.030 0.000 3.075 345 T HA 0.036 4.386 4.350 0.000 0.000 0.251 345 T C 1.461 176.175 174.700 0.023 0.000 0.979 345 T CA -0.247 61.856 62.100 0.005 0.000 1.033 345 T CB -0.137 68.738 68.868 0.011 0.000 1.104 345 T HN 0.156 nan 8.240 nan 0.000 0.473 346 E N 2.500 122.712 120.200 0.019 0.000 2.338 346 E HA 0.053 4.403 4.350 0.000 0.000 0.197 346 E C -1.546 175.073 176.600 0.031 0.000 1.007 346 E CA 0.055 56.468 56.400 0.022 0.000 0.849 346 E CB -1.045 28.663 29.700 0.013 0.000 0.774 346 E HN 0.552 nan 8.360 nan 0.000 0.506 347 P HA -0.063 nan 4.420 nan 0.000 0.267 347 P C 0.117 177.466 177.300 0.083 0.000 1.205 347 P CA 0.301 63.445 63.100 0.073 0.000 0.765 347 P CB 0.551 32.286 31.700 0.059 0.000 0.828 348 N N 2.879 121.657 118.700 0.129 0.000 2.396 348 N HA -0.113 4.627 4.740 0.000 0.000 0.180 348 N C 1.071 176.627 175.510 0.075 0.000 1.028 348 N CA 0.995 54.110 53.050 0.108 0.000 0.893 348 N CB -0.766 37.805 38.487 0.140 0.000 0.967 348 N HN 0.371 nan 8.380 nan 0.000 0.440 349 A N -0.008 122.850 122.820 0.064 0.000 2.337 349 A HA 0.219 4.539 4.320 0.000 0.000 0.227 349 A C 0.722 178.339 177.584 0.055 0.000 1.259 349 A CA -0.135 51.923 52.037 0.035 0.000 0.870 349 A CB -0.651 18.349 19.000 -0.001 0.000 0.927 349 A HN 0.331 nan 8.150 nan 0.000 0.497 350 S N -0.499 115.237 115.700 0.060 0.000 2.963 350 S HA -0.165 4.305 4.470 0.000 0.000 0.360 350 S C 1.373 176.011 174.600 0.063 0.000 1.198 350 S CA 0.692 58.923 58.200 0.052 0.000 0.962 350 S CB -0.282 62.954 63.200 0.060 0.000 0.628 350 S HN 0.394 nan 8.310 nan 0.000 0.446 351 I N 3.662 124.244 120.570 0.019 0.000 2.055 351 I HA -0.237 3.933 4.170 0.000 0.000 0.228 351 I C 2.758 178.961 176.117 0.143 0.000 1.050 351 I CA 1.711 63.034 61.300 0.038 0.000 1.326 351 I CB -1.483 36.438 38.000 -0.132 0.000 1.077 351 I HN 1.020 nan 8.210 nan 0.000 0.392 352 T N -0.334 114.247 114.554 0.046 0.000 2.840 352 T HA -0.310 4.040 4.350 0.000 0.000 0.249 352 T C 1.581 176.557 174.700 0.460 0.000 1.078 352 T CA 2.400 64.622 62.100 0.204 0.000 1.148 352 T CB -1.619 67.276 68.868 0.046 0.000 0.824 352 T HN 0.208 nan 8.240 nan 0.000 0.490 353 V N 1.980 122.058 119.914 0.273 0.000 2.302 353 V HA -0.133 3.987 4.120 0.000 0.000 0.243 353 V C 3.004 179.213 176.094 0.192 0.000 1.036 353 V CA 1.825 64.254 62.300 0.215 0.000 1.020 353 V CB -0.860 31.042 31.823 0.132 0.000 0.657 353 V HN 0.509 nan 8.190 nan 0.000 0.453 354 Q N -0.658 119.248 119.800 0.176 0.000 2.188 354 Q HA -0.328 4.012 4.340 0.000 0.000 0.217 354 Q C 2.110 178.148 176.000 0.064 0.000 1.018 354 Q CA 2.805 58.685 55.803 0.128 0.000 0.910 354 Q CB -0.644 28.212 28.738 0.197 0.000 0.979 354 Q HN 0.675 nan 8.270 nan 0.000 0.413 355 Y N 0.632 121.021 120.300 0.148 0.000 2.079 355 Y HA -0.233 4.317 4.550 0.000 0.000 0.267 355 Y C 2.535 178.487 175.900 0.086 0.000 1.104 355 Y CA 1.608 59.804 58.100 0.159 0.000 1.086 355 Y CB -0.665 37.969 38.460 0.290 0.000 0.989 355 Y HN 0.048 nan 8.280 nan 0.000 0.477 356 K N -0.156 120.361 120.400 0.195 0.000 2.008 356 K HA -0.386 3.934 4.320 0.000 0.000 0.231 356 K C 2.220 178.830 176.600 0.017 0.000 1.031 356 K CA 2.286 58.608 56.287 0.058 0.000 0.995 356 K CB -0.947 31.590 32.500 0.063 0.000 0.747 356 K HN 0.388 nan 8.250 nan 0.000 0.447 357 A N 1.166 123.996 122.820 0.017 0.000 1.883 357 A HA -0.186 4.134 4.320 0.000 0.000 0.217 357 A C 2.203 179.762 177.584 -0.042 0.000 1.186 357 A CA 1.513 53.545 52.037 -0.009 0.000 0.624 357 A CB -0.705 18.295 19.000 -0.000 0.000 0.822 357 A HN 0.323 nan 8.150 nan 0.000 0.444 358 L N -1.877 119.294 121.223 -0.087 0.000 1.955 358 L HA -0.239 4.101 4.340 0.000 0.000 0.213 358 L C 2.752 179.557 176.870 -0.108 0.000 1.072 358 L CA 2.314 57.069 54.840 -0.140 0.000 0.755 358 L CB -0.397 41.478 42.059 -0.306 0.000 0.888 358 L HN 0.402 nan 8.230 nan 0.000 0.432 359 M N -0.416 119.115 119.600 -0.115 0.000 2.195 359 M HA -0.198 4.282 4.480 0.000 0.000 0.260 359 M C 2.140 178.425 176.300 -0.026 0.000 1.066 359 M CA 1.996 57.269 55.300 -0.044 0.000 1.089 359 M CB -0.758 31.852 32.600 0.017 0.000 1.377 359 M HN 0.335 nan 8.290 nan 0.000 0.411 360 A N -2.054 120.750 122.820 -0.027 0.000 1.898 360 A HA -0.168 4.152 4.320 0.000 0.000 0.216 360 A C 2.224 179.798 177.584 -0.018 0.000 1.181 360 A CA 2.116 54.141 52.037 -0.020 0.000 0.620 360 A CB -1.369 17.621 19.000 -0.017 0.000 0.819 360 A HN 0.466 nan 8.150 nan 0.000 0.442 361 T N -0.279 114.262 114.554 -0.022 0.000 2.837 361 T HA -0.174 4.176 4.350 0.000 0.000 0.266 361 T C 1.323 176.015 174.700 -0.013 0.000 1.077 361 T CA 1.867 63.956 62.100 -0.018 0.000 1.133 361 T CB -0.352 68.502 68.868 -0.024 0.000 0.830 361 T HN 0.544 nan 8.240 nan 0.000 0.512 362 E N -0.629 119.565 120.200 -0.011 0.000 2.474 362 E HA 0.261 4.611 4.350 0.000 0.000 0.195 362 E C 1.262 177.858 176.600 -0.008 0.000 1.039 362 E CA 0.518 56.915 56.400 -0.005 0.000 0.881 362 E CB 0.510 30.212 29.700 0.003 0.000 0.970 362 E HN 0.558 nan 8.360 nan 0.000 0.486 363 G N 0.974 109.767 108.800 -0.011 0.000 2.141 363 G HA2 -0.215 3.745 3.960 0.000 0.000 0.195 363 G HA3 -0.215 3.745 3.960 0.000 0.000 0.195 363 G C -0.004 174.886 174.900 -0.016 0.000 1.012 363 G CA 0.093 45.185 45.100 -0.013 0.000 0.696 363 G HN 0.088 nan 8.290 nan 0.000 0.508 364 V N 0.330 120.234 119.914 -0.016 0.000 2.483 364 V HA 0.568 4.688 4.120 0.000 0.000 0.297 364 V C 0.272 176.349 176.094 -0.028 0.000 1.027 364 V CA -1.223 61.064 62.300 -0.021 0.000 0.855 364 V CB 1.676 33.491 31.823 -0.013 0.000 0.995 364 V HN 0.425 nan 8.190 nan 0.000 0.424 365 N N 4.288 122.967 118.700 -0.035 0.000 2.530 365 N HA 0.528 5.268 4.740 0.000 0.000 0.273 365 N C -0.914 174.554 175.510 -0.069 0.000 1.173 365 N CA 0.109 53.132 53.050 -0.045 0.000 0.967 365 N CB 0.702 39.163 38.487 -0.044 0.000 1.109 365 N HN 0.671 nan 8.380 nan 0.000 0.453 366 I N 0.688 121.197 120.570 -0.101 0.000 2.769 366 I HA 0.362 4.532 4.170 0.000 0.000 0.298 366 I C -0.673 175.290 176.117 -0.256 0.000 1.128 366 I CA -0.767 60.421 61.300 -0.187 0.000 1.031 366 I CB 2.272 40.147 38.000 -0.208 0.000 1.235 366 I HN 0.590 nan 8.210 nan 0.000 0.423 367 E N 5.222 125.229 120.200 -0.320 0.000 2.311 367 E HA 0.411 4.761 4.350 0.000 0.000 0.281 367 E C -2.099 174.385 176.600 -0.194 0.000 0.905 367 E CA -0.488 55.786 56.400 -0.210 0.000 0.778 367 E CB 1.586 31.229 29.700 -0.095 0.000 1.240 367 E HN 0.422 nan 8.360 nan 0.000 0.410 368 F N 2.702 122.676 119.950 0.040 0.000 2.415 368 F HA 0.311 4.839 4.527 0.000 0.000 0.348 368 F C 0.820 176.637 175.800 0.027 0.000 1.119 368 F CA -0.596 57.428 58.000 0.039 0.000 1.069 368 F CB 1.918 40.937 39.000 0.032 0.000 1.124 368 F HN 0.372 nan 8.300 nan 0.000 0.472 369 T N 0.127 114.810 114.554 0.215 0.000 2.766 369 T HA 0.017 4.367 4.350 0.000 0.000 0.295 369 T C 0.707 175.470 174.700 0.106 0.000 1.024 369 T CA -0.752 61.419 62.100 0.120 0.000 1.018 369 T CB 0.715 69.635 68.868 0.086 0.000 1.002 369 T HN 0.445 nan 8.240 nan 0.000 0.532 370 D N 0.510 120.950 120.400 0.066 0.000 2.158 370 D HA -0.082 4.558 4.640 0.000 0.000 0.197 370 D C 1.859 178.181 176.300 0.037 0.000 0.995 370 D CA 1.324 55.350 54.000 0.043 0.000 0.846 370 D CB -0.306 40.511 40.800 0.027 0.000 0.941 370 D HN 0.475 nan 8.370 nan 0.000 0.456 371 S N -1.374 114.352 115.700 0.044 0.000 2.577 371 S HA 0.258 4.728 4.470 0.000 0.000 0.219 371 S C 1.498 176.122 174.600 0.041 0.000 0.962 371 S CA 0.286 58.506 58.200 0.034 0.000 0.921 371 S CB 0.406 63.624 63.200 0.031 0.000 0.789 371 S HN 0.360 nan 8.310 nan 0.000 0.497 372 G N 1.009 109.844 108.800 0.059 0.000 2.742 372 G HA2 0.116 4.076 3.960 0.000 0.000 0.204 372 G HA3 0.116 4.076 3.960 0.000 0.000 0.204 372 G C 1.123 176.026 174.900 0.004 0.000 1.126 372 G CA -0.074 45.059 45.100 0.056 0.000 0.829 372 G HN 0.483 nan 8.290 nan 0.000 0.574 373 I N 0.870 121.438 120.570 -0.004 0.000 2.381 373 I HA -0.240 3.930 4.170 0.000 0.000 0.255 373 I C 2.683 178.776 176.117 -0.040 0.000 1.140 373 I CA 1.132 62.385 61.300 -0.078 0.000 1.404 373 I CB -0.054 37.909 38.000 -0.061 0.000 1.075 373 I HN 0.109 nan 8.210 nan 0.000 0.433 374 K N 0.957 121.352 120.400 -0.008 0.000 1.973 374 K HA -0.117 4.203 4.320 0.000 0.000 0.210 374 K C 2.356 178.959 176.600 0.005 0.000 1.045 374 K CA 1.232 57.519 56.287 -0.001 0.000 0.937 374 K CB -0.041 32.460 32.500 0.002 0.000 0.721 374 K HN 0.226 nan 8.250 nan 0.000 0.438 375 R N 0.663 121.165 120.500 0.004 0.000 2.081 375 R HA -0.115 4.225 4.340 0.000 0.000 0.235 375 R C 2.443 178.739 176.300 -0.007 0.000 1.131 375 R CA 1.296 57.401 56.100 0.007 0.000 0.960 375 R CB -0.718 29.584 30.300 0.003 0.000 0.856 375 R HN 0.268 nan 8.270 nan 0.000 0.436 376 I N 1.235 121.775 120.570 -0.050 0.000 2.195 376 I HA -0.428 3.742 4.170 0.000 0.000 0.232 376 I C 2.710 178.795 176.117 -0.054 0.000 0.986 376 I CA 1.878 63.117 61.300 -0.102 0.000 1.283 376 I CB -0.815 37.066 38.000 -0.199 0.000 0.990 376 I HN 0.215 nan 8.210 nan 0.000 0.390 377 A N 0.221 123.032 122.820 -0.015 0.000 1.881 377 A HA -0.327 3.993 4.320 0.000 0.000 0.219 377 A C 2.172 179.897 177.584 0.235 0.000 1.215 377 A CA 2.474 54.594 52.037 0.139 0.000 0.648 377 A CB -1.069 18.066 19.000 0.226 0.000 0.832 377 A HN 0.594 nan 8.150 nan 0.000 0.455 378 E N -0.737 119.556 120.200 0.154 0.000 2.164 378 E HA -0.319 4.032 4.350 0.000 0.000 0.206 378 E C 2.265 179.008 176.600 0.239 0.000 1.032 378 E CA 1.417 57.920 56.400 0.173 0.000 0.832 378 E CB -0.379 29.375 29.700 0.090 0.000 0.742 378 E HN 0.679 nan 8.360 nan 0.000 0.460 379 A N 1.245 124.150 122.820 0.142 0.000 1.872 379 A HA -0.004 4.316 4.320 0.000 0.000 0.214 379 A C 2.437 180.099 177.584 0.131 0.000 1.187 379 A CA 1.541 53.638 52.037 0.101 0.000 0.614 379 A CB -0.596 18.417 19.000 0.022 0.000 0.826 379 A HN 0.299 nan 8.150 nan 0.000 0.442 380 A N -1.411 121.485 122.820 0.126 0.000 1.892 380 A HA -0.251 4.069 4.320 0.000 0.000 0.218 380 A C 2.017 179.772 177.584 0.284 0.000 1.188 380 A CA 1.832 53.922 52.037 0.089 0.000 0.631 380 A CB -0.954 17.964 19.000 -0.136 0.000 0.822 380 A HN 0.857 nan 8.150 nan 0.000 0.447 381 W N -0.070 121.384 121.300 0.257 0.000 2.409 381 W HA -0.085 4.575 4.660 0.000 0.000 0.299 381 W C 2.343 178.928 176.519 0.110 0.000 1.203 381 W CA 1.649 59.137 57.345 0.239 0.000 1.298 381 W CB -0.116 29.441 29.460 0.163 0.000 1.127 381 W HN 0.308 nan 8.180 nan 0.000 0.528 382 Q N 0.245 120.175 119.800 0.217 0.000 2.124 382 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 382 Q C 2.185 178.115 176.000 -0.117 0.000 0.977 382 Q CA 1.757 57.539 55.803 -0.035 0.000 0.850 382 Q CB -0.924 27.870 28.738 0.093 0.000 0.901 382 Q HN 0.274 nan 8.270 nan 0.000 0.429 383 V N 1.440 121.333 119.914 -0.035 0.000 2.307 383 V HA -0.222 3.898 4.120 0.000 0.000 0.245 383 V C 1.851 177.892 176.094 -0.088 0.000 1.045 383 V CA 1.693 63.963 62.300 -0.050 0.000 1.024 383 V CB -0.509 31.304 31.823 -0.017 0.000 0.651 383 V HN 0.332 nan 8.190 nan 0.000 0.449 384 N N -0.063 118.586 118.700 -0.084 0.000 2.364 384 N HA -0.141 4.599 4.740 0.000 0.000 0.183 384 N C 1.702 177.103 175.510 -0.180 0.000 1.022 384 N CA 0.857 53.857 53.050 -0.084 0.000 0.883 384 N CB -0.144 38.349 38.487 0.010 0.000 0.965 384 N HN 0.487 nan 8.380 nan 0.000 0.438 385 E N -0.741 119.261 120.200 -0.330 0.000 2.489 385 E HA 0.045 4.395 4.350 0.000 0.000 0.193 385 E C 0.865 177.332 176.600 -0.223 0.000 1.057 385 E CA 0.208 56.381 56.400 -0.378 0.000 0.866 385 E CB 0.319 29.593 29.700 -0.710 0.000 0.916 385 E HN 0.455 nan 8.360 nan 0.000 0.500 386 S N -1.400 114.210 115.700 -0.150 0.000 2.830 386 S HA -0.013 4.457 4.470 0.000 0.000 0.249 386 S C 1.854 176.418 174.600 -0.060 0.000 1.084 386 S CA 0.396 58.538 58.200 -0.096 0.000 0.852 386 S CB 0.144 63.295 63.200 -0.081 0.000 0.802 386 S HN 0.134 nan 8.310 nan 0.000 0.481 387 T N 1.989 116.513 114.554 -0.049 0.000 3.306 387 T HA 0.332 4.682 4.350 0.000 0.000 0.187 387 T C 0.154 174.840 174.700 -0.023 0.000 0.759 387 T CA 0.244 62.331 62.100 -0.022 0.000 2.541 387 T CB -0.533 68.330 68.868 -0.010 0.000 1.975 387 T HN 0.507 nan 8.240 nan 0.000 0.370 388 E N 1.137 121.329 120.200 -0.015 0.000 2.343 388 E HA 0.415 4.765 4.350 0.000 0.000 0.270 388 E C -1.517 175.077 176.600 -0.009 0.000 0.895 388 E CA -0.938 55.454 56.400 -0.014 0.000 0.767 388 E CB 1.528 31.228 29.700 0.000 0.000 1.248 388 E HN 0.540 nan 8.360 nan 0.000 0.440 389 N N 1.197 119.894 118.700 -0.006 0.000 2.419 389 N HA 0.289 5.029 4.740 0.000 0.000 0.264 389 N C -0.021 175.517 175.510 0.047 0.000 1.031 389 N CA -0.217 52.842 53.050 0.015 0.000 0.951 389 N CB 0.568 39.060 38.487 0.009 0.000 1.101 389 N HN 0.502 nan 8.380 nan 0.000 0.488 390 I N 2.263 122.871 120.570 0.062 0.000 4.082 390 I HA 0.367 4.537 4.170 0.000 0.000 0.337 390 I C 1.081 177.254 176.117 0.093 0.000 1.352 390 I CA 0.056 61.396 61.300 0.066 0.000 1.097 390 I CB -0.373 37.658 38.000 0.051 0.000 1.048 390 I HN 0.814 nan 8.210 nan 0.000 0.393 391 G N 1.160 110.037 108.800 0.129 0.000 2.610 391 G HA2 -0.155 3.805 3.960 0.000 0.000 0.304 391 G HA3 -0.155 3.805 3.960 0.000 0.000 0.304 391 G C 0.688 175.698 174.900 0.183 0.000 1.309 391 G CA -0.302 44.906 45.100 0.179 0.000 0.906 391 G HN 0.184 nan 8.290 nan 0.000 0.521 392 A N -0.413 122.539 122.820 0.221 0.000 2.225 392 A HA -0.210 4.110 4.320 0.000 0.000 0.222 392 A C 2.378 179.943 177.584 -0.032 0.000 1.170 392 A CA 2.697 54.777 52.037 0.071 0.000 0.672 392 A CB -0.488 18.585 19.000 0.121 0.000 0.802 392 A HN 0.899 nan 8.150 nan 0.000 0.481 393 R N -1.374 119.164 120.500 0.063 0.000 2.082 393 R HA -0.187 4.153 4.340 0.000 0.000 0.234 393 R C 2.401 178.725 176.300 0.039 0.000 1.136 393 R CA 1.694 57.852 56.100 0.097 0.000 0.935 393 R CB -0.279 30.073 30.300 0.085 0.000 0.842 393 R HN 0.383 nan 8.270 nan 0.000 0.430 394 R N 0.841 121.329 120.500 -0.020 0.000 2.159 394 R HA -0.211 4.129 4.340 0.000 0.000 0.252 394 R C 2.008 178.231 176.300 -0.128 0.000 1.144 394 R CA 1.711 57.775 56.100 -0.061 0.000 0.961 394 R CB -1.101 29.159 30.300 -0.067 0.000 0.877 394 R HN 0.199 nan 8.270 nan 0.000 0.444 395 L N -1.142 119.913 121.223 -0.279 0.000 1.963 395 L HA -0.285 4.055 4.340 0.000 0.000 0.220 395 L C 2.229 178.974 176.870 -0.208 0.000 1.076 395 L CA 2.454 57.093 54.840 -0.334 0.000 0.772 395 L CB -0.922 40.855 42.059 -0.469 0.000 0.892 395 L HN 0.383 nan 8.230 nan 0.000 0.435 396 H N -0.873 118.114 119.070 -0.138 0.000 2.273 396 H HA -0.299 4.257 4.556 0.000 0.000 0.284 396 H C 2.441 177.731 175.328 -0.064 0.000 1.113 396 H CA 2.752 58.755 56.048 -0.075 0.000 1.169 396 H CB -0.479 29.263 29.762 -0.033 0.000 1.349 396 H HN 0.606 nan 8.280 nan 0.000 0.484 397 T N -1.756 112.843 114.554 0.075 0.000 2.770 397 T HA -0.115 4.235 4.350 0.000 0.000 0.263 397 T C 2.218 176.911 174.700 -0.013 0.000 1.039 397 T CA 1.335 63.455 62.100 0.034 0.000 1.142 397 T CB -0.861 68.025 68.868 0.030 0.000 0.868 397 T HN 0.130 nan 8.240 nan 0.000 0.435 398 V N 1.545 121.427 119.914 -0.054 0.000 2.252 398 V HA -0.122 3.999 4.120 0.000 0.000 0.249 398 V C 2.701 178.739 176.094 -0.094 0.000 1.056 398 V CA 1.864 64.119 62.300 -0.074 0.000 1.022 398 V CB -0.950 30.809 31.823 -0.106 0.000 0.641 398 V HN 0.362 nan 8.190 nan 0.000 0.445 399 L N 0.213 121.347 121.223 -0.149 0.000 1.934 399 L HA -0.247 4.093 4.340 0.000 0.000 0.227 399 L C 2.578 179.350 176.870 -0.163 0.000 1.084 399 L CA 2.516 57.224 54.840 -0.219 0.000 0.790 399 L CB -0.823 41.031 42.059 -0.341 0.000 0.896 399 L HN 0.432 nan 8.230 nan 0.000 0.437 400 E N -0.736 119.410 120.200 -0.089 0.000 2.401 400 E HA -0.288 4.062 4.350 0.000 0.000 0.204 400 E C 2.026 178.658 176.600 0.053 0.000 1.036 400 E CA 1.292 57.720 56.400 0.047 0.000 0.856 400 E CB -0.118 29.680 29.700 0.163 0.000 0.770 400 E HN 0.351 nan 8.360 nan 0.000 0.527 401 R N -0.744 119.761 120.500 0.008 0.000 2.146 401 R HA 0.080 4.420 4.340 0.000 0.000 0.206 401 R C 1.887 178.210 176.300 0.038 0.000 1.049 401 R CA 0.567 56.683 56.100 0.026 0.000 1.029 401 R CB -0.840 29.466 30.300 0.011 0.000 0.949 401 R HN 0.246 nan 8.270 nan 0.000 0.471 402 L N 0.588 121.811 121.223 -0.000 0.000 1.963 402 L HA -0.122 4.218 4.340 0.000 0.000 0.220 402 L C 1.751 178.690 176.870 0.114 0.000 1.076 402 L CA 2.123 56.968 54.840 0.008 0.000 0.772 402 L CB -0.805 41.214 42.059 -0.067 0.000 0.892 402 L HN 0.293 nan 8.230 nan 0.000 0.435 403 M N -0.843 118.820 119.600 0.105 0.000 2.460 403 M HA -0.131 4.349 4.480 0.000 0.000 0.263 403 M C 1.894 178.313 176.300 0.199 0.000 1.071 403 M CA 0.842 56.266 55.300 0.206 0.000 1.096 403 M CB -0.597 32.189 32.600 0.310 0.000 1.408 403 M HN 0.219 nan 8.290 nan 0.000 0.463 404 E N 0.478 120.764 120.200 0.144 0.000 2.086 404 E HA -0.224 4.126 4.350 0.000 0.000 0.205 404 E C 1.671 178.363 176.600 0.152 0.000 1.027 404 E CA 1.714 58.192 56.400 0.129 0.000 0.830 404 E CB -0.071 29.676 29.700 0.078 0.000 0.751 404 E HN 0.514 nan 8.360 nan 0.000 0.456 405 E N -0.184 120.070 120.200 0.090 0.000 1.939 405 E HA -0.281 4.069 4.350 0.000 0.000 0.227 405 E C 2.112 178.806 176.600 0.156 0.000 0.964 405 E CA 1.819 58.269 56.400 0.082 0.000 0.881 405 E CB -0.515 29.153 29.700 -0.054 0.000 0.810 405 E HN 0.230 nan 8.360 nan 0.000 0.571 406 I N 0.519 121.207 120.570 0.196 0.000 2.094 406 I HA -0.402 3.768 4.170 0.000 0.000 0.236 406 I C 2.765 178.988 176.117 0.176 0.000 1.016 406 I CA 1.566 62.977 61.300 0.185 0.000 1.294 406 I CB -0.637 37.505 38.000 0.236 0.000 1.006 406 I HN 0.188 nan 8.210 nan 0.000 0.397 407 S N -0.816 115.019 115.700 0.225 0.000 2.400 407 S HA -0.270 4.200 4.470 0.000 0.000 0.234 407 S C 1.833 176.569 174.600 0.226 0.000 1.049 407 S CA 1.840 60.171 58.200 0.219 0.000 1.039 407 S CB -0.386 62.970 63.200 0.260 0.000 0.856 407 S HN 0.449 nan 8.310 nan 0.000 0.465 408 Y N 2.105 122.448 120.300 0.072 0.000 2.134 408 Y HA 0.061 4.611 4.550 0.000 0.000 0.283 408 Y C 1.946 177.867 175.900 0.035 0.000 1.108 408 Y CA 1.262 59.390 58.100 0.046 0.000 1.096 408 Y CB -1.104 37.378 38.460 0.037 0.000 1.005 408 Y HN 0.145 nan 8.280 nan 0.000 0.487 409 D N 0.835 121.153 120.400 -0.137 0.000 2.417 409 D HA -0.119 4.521 4.640 0.000 0.000 0.225 409 D C 2.057 178.300 176.300 -0.094 0.000 0.983 409 D CA 0.902 54.743 54.000 -0.264 0.000 0.949 409 D CB -0.348 40.341 40.800 -0.184 0.000 0.879 409 D HN 0.478 nan 8.370 nan 0.000 0.520 410 A N 0.666 123.487 122.820 0.002 0.000 1.917 410 A HA -0.203 4.117 4.320 0.000 0.000 0.219 410 A C 2.250 179.833 177.584 -0.001 0.000 1.182 410 A CA 1.822 53.869 52.037 0.018 0.000 0.633 410 A CB -0.476 18.554 19.000 0.049 0.000 0.819 410 A HN 0.295 nan 8.150 nan 0.000 0.448 411 S N -0.110 115.590 115.700 -0.000 0.000 2.595 411 S HA -0.048 4.422 4.470 0.000 0.000 0.235 411 S C 0.793 175.380 174.600 -0.021 0.000 0.974 411 S CA 1.080 59.278 58.200 -0.004 0.000 0.942 411 S CB -0.203 63.003 63.200 0.011 0.000 0.766 411 S HN 0.561 nan 8.310 nan 0.000 0.536 412 D N 1.798 122.175 120.400 -0.039 0.000 2.338 412 D HA 0.178 4.818 4.640 0.000 0.000 0.224 412 D C 1.688 177.968 176.300 -0.033 0.000 0.967 412 D CA 0.395 54.368 54.000 -0.045 0.000 0.896 412 D CB -0.263 40.495 40.800 -0.070 0.000 1.028 412 D HN 0.314 nan 8.370 nan 0.000 0.493 413 L N 0.543 121.749 121.223 -0.030 0.000 2.549 413 L HA -0.008 4.332 4.340 0.000 0.000 0.230 413 L C 0.544 177.401 176.870 -0.022 0.000 1.162 413 L CA 0.145 54.970 54.840 -0.026 0.000 0.834 413 L CB -0.765 41.281 42.059 -0.022 0.000 0.947 413 L HN -0.177 nan 8.230 nan 0.000 0.452 414 S N 0.913 116.602 115.700 -0.019 0.000 4.454 414 S HA -0.131 4.339 4.470 0.000 0.000 0.400 414 S C 1.390 175.980 174.600 -0.018 0.000 0.563 414 S CA 0.775 58.965 58.200 -0.016 0.000 1.318 414 S CB -0.710 62.480 63.200 -0.016 0.000 1.958 414 S HN 0.850 nan 8.310 nan 0.000 0.349 415 G N 3.070 111.860 108.800 -0.018 0.000 3.444 415 G HA2 -0.352 3.608 3.960 0.000 0.000 0.222 415 G HA3 -0.352 3.608 3.960 0.000 0.000 0.222 415 G C 0.124 175.010 174.900 -0.024 0.000 1.358 415 G CA 0.438 45.526 45.100 -0.020 0.000 0.880 415 G HN 0.758 nan 8.290 nan 0.000 0.555 416 Q N 1.877 121.661 119.800 -0.026 0.000 2.636 416 Q HA 0.051 4.391 4.340 0.000 0.000 0.384 416 Q C 0.390 176.369 176.000 -0.036 0.000 1.200 416 Q CA 1.472 57.257 55.803 -0.031 0.000 1.120 416 Q CB 0.105 28.824 28.738 -0.032 0.000 1.170 416 Q HN 0.848 nan 8.270 nan 0.000 0.445 417 N N 2.282 120.956 118.700 -0.043 0.000 2.272 417 N HA 0.609 5.349 4.740 0.000 0.000 0.305 417 N C -1.270 174.196 175.510 -0.074 0.000 1.103 417 N CA -0.546 52.472 53.050 -0.054 0.000 0.791 417 N CB 1.288 39.746 38.487 -0.049 0.000 1.356 417 N HN 0.459 nan 8.380 nan 0.000 0.486 418 I N -0.072 120.442 120.570 -0.092 0.000 2.730 418 I HA 0.270 4.441 4.170 0.000 0.000 0.298 418 I C -0.309 175.716 176.117 -0.154 0.000 1.089 418 I CA -0.793 60.428 61.300 -0.133 0.000 1.041 418 I CB 2.568 40.476 38.000 -0.154 0.000 1.235 418 I HN 0.423 nan 8.210 nan 0.000 0.423 419 T N 6.031 120.479 114.554 -0.177 0.000 2.753 419 T HA 0.592 4.942 4.350 0.000 0.000 0.297 419 T C -0.404 174.205 174.700 -0.153 0.000 0.981 419 T CA -0.163 61.858 62.100 -0.132 0.000 0.956 419 T CB -0.066 68.733 68.868 -0.114 0.000 0.936 419 T HN 0.225 nan 8.240 nan 0.000 0.463 420 I N 5.666 126.208 120.570 -0.046 0.000 2.382 420 I HA 0.480 4.650 4.170 0.000 0.000 0.286 420 I C -0.486 175.782 176.117 0.252 0.000 1.002 420 I CA -0.705 60.701 61.300 0.177 0.000 1.135 420 I CB 1.342 39.508 38.000 0.276 0.000 1.288 420 I HN 0.592 nan 8.210 nan 0.000 0.448 421 D N 5.420 125.974 120.400 0.258 0.000 2.623 421 D HA 0.367 5.007 4.640 0.000 0.000 0.241 421 D C 0.480 176.865 176.300 0.142 0.000 1.241 421 D CA -0.339 53.760 54.000 0.164 0.000 0.788 421 D CB 1.577 42.433 40.800 0.093 0.000 1.413 421 D HN 0.445 nan 8.370 nan 0.000 0.429 422 A N 1.852 124.724 122.820 0.085 0.000 1.879 422 A HA -0.369 3.951 4.320 0.000 0.000 0.234 422 A C 1.557 179.174 177.584 0.054 0.000 1.742 422 A CA 2.898 54.966 52.037 0.052 0.000 0.775 422 A CB -1.492 17.530 19.000 0.038 0.000 0.849 422 A HN 0.745 nan 8.150 nan 0.000 0.487 423 D N -2.400 118.038 120.400 0.064 0.000 2.239 423 D HA -0.168 4.472 4.640 0.000 0.000 0.202 423 D C 1.510 177.877 176.300 0.112 0.000 0.993 423 D CA 1.514 55.556 54.000 0.069 0.000 0.874 423 D CB -0.269 40.568 40.800 0.062 0.000 0.922 423 D HN 0.724 nan 8.370 nan 0.000 0.464 424 Y N 0.308 120.577 120.300 -0.051 0.000 2.144 424 Y HA -0.221 4.329 4.550 0.000 0.000 0.272 424 Y C 2.312 178.056 175.900 -0.260 0.000 1.092 424 Y CA 0.680 58.709 58.100 -0.119 0.000 1.080 424 Y CB -0.524 37.887 38.460 -0.080 0.000 1.003 424 Y HN -0.249 nan 8.280 nan 0.000 0.477 425 V N 0.440 120.186 119.914 -0.279 0.000 2.360 425 V HA -0.560 3.560 4.120 0.000 0.000 0.237 425 V C 2.257 178.166 176.094 -0.308 0.000 1.002 425 V CA 2.637 64.735 62.300 -0.335 0.000 1.108 425 V CB -1.339 30.417 31.823 -0.112 0.000 0.825 425 V HN 0.638 nan 8.190 nan 0.000 0.504 426 S N -1.755 113.869 115.700 -0.127 0.000 2.462 426 S HA -0.245 4.225 4.470 0.000 0.000 0.243 426 S C 1.818 176.387 174.600 -0.051 0.000 1.003 426 S CA 1.862 60.022 58.200 -0.067 0.000 0.970 426 S CB -0.356 62.833 63.200 -0.017 0.000 0.762 426 S HN 0.546 nan 8.310 nan 0.000 0.510 427 K N 0.364 120.719 120.400 -0.074 0.000 2.031 427 K HA -0.048 4.272 4.320 0.000 0.000 0.205 427 K C 1.026 177.699 176.600 0.123 0.000 1.049 427 K CA 1.015 57.331 56.287 0.048 0.000 0.939 427 K CB -0.001 32.590 32.500 0.152 0.000 0.717 427 K HN 0.467 nan 8.250 nan 0.000 0.438 428 H N -0.535 118.477 119.070 -0.098 0.000 2.538 428 H HA 0.150 4.706 4.556 0.000 0.000 0.286 428 H C 0.653 175.931 175.328 -0.083 0.000 1.035 428 H CA 0.086 56.077 56.048 -0.095 0.000 1.169 428 H CB 0.081 29.761 29.762 -0.136 0.000 1.417 428 H HN 0.097 nan 8.280 nan 0.000 0.567 429 L N -0.391 120.815 121.223 -0.027 0.000 3.534 429 L HA 0.111 4.451 4.340 0.000 0.000 0.174 429 L C 1.550 178.415 176.870 -0.009 0.000 1.215 429 L CA 0.211 55.036 54.840 -0.025 0.000 0.857 429 L CB -0.205 41.818 42.059 -0.061 0.000 1.502 429 L HN -0.118 nan 8.230 nan 0.000 0.614 430 D N 1.000 121.394 120.400 -0.012 0.000 4.735 430 D HA -0.302 4.338 4.640 0.000 0.000 0.484 430 D C 0.826 177.126 176.300 0.001 0.000 1.489 430 D CA 2.221 56.221 54.000 0.000 0.000 1.338 430 D CB -0.688 40.115 40.800 0.005 0.000 0.466 430 D HN 0.375 nan 8.370 nan 0.000 0.814 431 A N -0.075 122.747 122.820 0.004 0.000 2.650 431 A HA 0.492 4.812 4.320 0.000 0.000 0.320 431 A C 0.437 178.017 177.584 -0.007 0.000 1.466 431 A CA -0.136 51.900 52.037 -0.002 0.000 1.099 431 A CB 0.253 19.253 19.000 0.000 0.000 1.136 431 A HN 0.315 nan 8.150 nan 0.000 0.532 432 L N 2.409 123.623 121.223 -0.015 0.000 1.371 432 L HA -0.077 4.263 4.340 0.000 0.000 0.035 432 L C 2.128 178.984 176.870 -0.022 0.000 1.711 432 L CA 1.289 56.117 54.840 -0.020 0.000 0.995 432 L CB -0.725 41.328 42.059 -0.009 0.000 1.818 432 L HN 0.815 nan 8.230 nan 0.000 0.394 433 V N 1.559 121.465 119.914 -0.014 0.000 2.396 433 V HA -0.369 3.751 4.120 0.000 0.000 0.268 433 V C 2.170 178.255 176.094 -0.015 0.000 1.129 433 V CA 3.673 65.966 62.300 -0.012 0.000 1.118 433 V CB -1.138 30.684 31.823 -0.002 0.000 0.707 433 V HN 0.722 nan 8.190 nan 0.000 0.458 434 A N -0.243 122.569 122.820 -0.014 0.000 1.841 434 A HA -0.194 4.126 4.320 0.000 0.000 0.214 434 A C 1.904 179.473 177.584 -0.025 0.000 1.195 434 A CA 1.830 53.858 52.037 -0.015 0.000 0.611 434 A CB -0.918 18.075 19.000 -0.012 0.000 0.835 434 A HN 0.651 nan 8.150 nan 0.000 0.443 435 D N -0.888 119.491 120.400 -0.035 0.000 2.344 435 D HA 0.173 4.813 4.640 0.000 0.000 0.242 435 D C 1.037 177.300 176.300 -0.062 0.000 1.159 435 D CA 0.693 54.661 54.000 -0.052 0.000 0.859 435 D CB -0.281 40.478 40.800 -0.068 0.000 0.925 435 D HN 0.529 nan 8.370 nan 0.000 0.510 436 E N 0.031 120.204 120.200 -0.046 0.000 3.681 436 E HA -0.422 3.928 4.350 0.000 0.000 0.444 436 E C 1.187 177.755 176.600 -0.054 0.000 1.570 436 E CA 2.391 58.766 56.400 -0.042 0.000 1.415 436 E CB -1.012 28.666 29.700 -0.037 0.000 1.310 436 E HN 0.210 nan 8.360 nan 0.000 0.346 437 D N 0.006 120.365 120.400 -0.069 0.000 2.280 437 D HA -0.163 4.477 4.640 0.000 0.000 0.206 437 D C 2.009 178.157 176.300 -0.254 0.000 0.988 437 D CA 1.333 55.271 54.000 -0.104 0.000 0.886 437 D CB -0.164 40.578 40.800 -0.098 0.000 0.914 437 D HN 0.283 nan 8.370 nan 0.000 0.473 438 L N 0.554 121.630 121.223 -0.245 0.000 1.982 438 L HA -0.205 4.135 4.340 0.000 0.000 0.206 438 L C 2.567 179.351 176.870 -0.143 0.000 1.078 438 L CA 1.429 56.078 54.840 -0.319 0.000 0.749 438 L CB -0.444 41.491 42.059 -0.206 0.000 0.894 438 L HN 0.005 nan 8.230 nan 0.000 0.436 439 S N -0.229 115.435 115.700 -0.060 0.000 2.434 439 S HA -0.407 4.063 4.470 0.000 0.000 0.250 439 S C 1.895 176.532 174.600 0.061 0.000 1.102 439 S CA 1.970 60.171 58.200 0.001 0.000 1.104 439 S CB -0.939 62.256 63.200 -0.008 0.000 0.957 439 S HN 0.374 nan 8.310 nan 0.000 0.456 440 R N 0.425 120.967 120.500 0.069 0.000 2.112 440 R HA -0.107 4.233 4.340 0.000 0.000 0.242 440 R C 2.213 178.714 176.300 0.334 0.000 1.137 440 R CA 2.287 58.490 56.100 0.172 0.000 0.944 440 R CB -0.527 29.885 30.300 0.186 0.000 0.857 440 R HN 0.582 nan 8.270 nan 0.000 0.435 441 F N -0.361 119.585 119.950 -0.006 0.000 2.098 441 F HA -0.079 4.449 4.527 0.000 0.000 0.294 441 F C 1.921 177.719 175.800 -0.003 0.000 1.107 441 F CA 0.462 58.459 58.000 -0.004 0.000 1.234 441 F CB 0.050 39.047 39.000 -0.003 0.000 1.002 441 F HN -0.026 nan 8.300 nan 0.000 0.472 442 I N -0.072 120.639 120.570 0.234 0.000 3.974 442 I HA 0.105 4.275 4.170 0.000 0.000 0.334 442 I C -0.738 175.421 176.117 0.071 0.000 1.437 442 I CA -0.031 61.348 61.300 0.133 0.000 1.113 442 I CB 0.418 38.480 38.000 0.103 0.000 1.063 442 I HN -0.015 nan 8.210 nan 0.000 0.400 443 L N 0.000 121.259 121.223 0.061 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.860 54.840 0.033 0.000 0.813 443 L CB 0.000 42.068 42.059 0.015 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502