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 3kzw_1_K DATA FIRST_RESID -2 DATA SEQUENCE SNAMNFKLNN TLSNEINTLI IGIPEHLNQL ERISFNHIDI TESLERLKHQ DATA SEQUENCE HIIGSKVGKI YTTAFDVQDQ TYRLITVGLG NLKTRSYQDM LKIWGHLFQY DATA SEQUENCE IKSEHIEDTY LLMDSFISKY DQLSDVLMAC GIQSERATYE FDHYKSSKKA DATA SEQUENCE PFKTNLNLIS ESLIELDFIH EGISIGQSIN LARDFSNMPP NVLTPQTFAE DATA SEQUENCE DIVNHFKNTK VKVDVKDYDT LVSEGFGLLQ AVGKGSKHKP RLVTITYNGK DATA SEQUENCE DKDEAPIALV GKGITYDSGG YSIKTKNGMA TMKFDMCGAA NVVGIIEAAS DATA SEQUENCE RLQLPVNIVG VLACAENMIN EASMKPDDVF TALSGETVEV MNTDAEGRLV DATA SEQUENCE LADAVFYANQ YQPSVIMDFA TLTGAAIVAL GDDKAAAFES NSKVILNDIL DATA SEQUENCE QISSEVDEMV FELPITATER ASIKHSDIAD LVNHTNGQGK ALFAASFVTH DATA SEQUENCE FSGQTPHIHF DIAGPATTNK ASYNGPKGPT GFMIPTIVQW LKQQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 -2 S CA 0.000 58.181 58.200 -0.033 0.000 1.107 -2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 -1 N N 1.426 120.103 118.700 -0.038 0.000 2.508 -1 N HA 0.553 5.289 4.740 -0.006 0.000 0.264 -1 N C 0.735 176.194 175.510 -0.086 0.000 1.216 -1 N CA 0.660 53.686 53.050 -0.040 0.000 0.943 -1 N CB 0.913 39.398 38.487 -0.005 0.000 1.113 -1 N HN 0.641 nan 8.380 nan 0.000 0.447 0 A N 1.756 124.512 122.820 -0.108 0.000 1.930 0 A HA 0.069 4.386 4.320 -0.006 0.000 0.215 0 A C 0.458 177.900 177.584 -0.235 0.000 1.176 0 A CA 1.054 52.979 52.037 -0.187 0.000 0.632 0 A CB -0.018 18.877 19.000 -0.175 0.000 0.819 0 A HN 0.529 nan 8.150 nan 0.000 0.445 1 M N -0.550 118.928 119.600 -0.203 0.000 2.528 1 M HA 0.342 4.819 4.480 -0.006 0.000 0.321 1 M C -1.283 174.895 176.300 -0.203 0.000 1.153 1 M CA -0.669 54.449 55.300 -0.304 0.000 0.951 1 M CB 1.260 33.536 32.600 -0.541 0.000 1.705 1 M HN 0.185 nan 8.290 nan 0.000 0.451 2 N N 2.013 120.560 118.700 -0.256 0.000 2.558 2 N HA 0.417 5.154 4.740 -0.006 0.000 0.242 2 N C -1.892 173.521 175.510 -0.162 0.000 0.979 2 N CA -0.146 52.839 53.050 -0.109 0.000 0.931 2 N CB 0.306 38.754 38.487 -0.065 0.000 1.122 2 N HN 0.352 nan 8.380 nan 0.000 0.508 3 F N 2.427 122.384 119.950 0.012 0.000 2.424 3 F HA 0.368 4.891 4.527 -0.006 0.000 0.356 3 F C 0.814 176.636 175.800 0.037 0.000 1.110 3 F CA -0.242 57.762 58.000 0.007 0.000 1.161 3 F CB 0.932 39.900 39.000 -0.054 0.000 1.115 3 F HN 0.087 nan 8.300 nan 0.000 0.507 4 K N 3.867 124.372 120.400 0.175 0.000 2.324 4 K HA 0.564 4.881 4.320 -0.006 0.000 0.253 4 K C -1.526 175.163 176.600 0.149 0.000 0.932 4 K CA -1.070 55.302 56.287 0.141 0.000 0.799 4 K CB 2.579 35.138 32.500 0.098 0.000 1.154 4 K HN 0.370 nan 8.250 nan 0.000 0.425 5 L N 3.539 124.838 121.223 0.128 0.000 2.282 5 L HA 0.347 4.683 4.340 -0.006 0.000 0.288 5 L C -0.203 176.732 176.870 0.109 0.000 1.033 5 L CA 0.155 55.065 54.840 0.117 0.000 0.807 5 L CB 0.814 42.927 42.059 0.091 0.000 1.209 5 L HN 0.616 nan 8.230 nan 0.000 0.423 6 N N 2.292 121.062 118.700 0.117 0.000 2.701 6 N HA -0.281 4.456 4.740 -0.006 0.000 0.250 6 N C -0.228 175.346 175.510 0.106 0.000 1.046 6 N CA 0.660 53.772 53.050 0.103 0.000 0.733 6 N CB -1.247 37.284 38.487 0.073 0.000 0.973 6 N HN 0.698 nan 8.380 nan 0.000 0.541 7 N N 1.032 119.812 118.700 0.133 0.000 2.479 7 N HA 0.029 4.766 4.740 -0.006 0.000 0.257 7 N C 0.040 175.637 175.510 0.145 0.000 1.232 7 N CA 0.332 53.458 53.050 0.127 0.000 0.920 7 N CB 0.610 39.175 38.487 0.130 0.000 1.105 7 N HN 0.273 nan 8.380 nan 0.000 0.444 8 T N 0.997 115.620 114.554 0.116 0.000 2.933 8 T HA 0.047 4.393 4.350 -0.006 0.000 0.306 8 T C 0.674 175.473 174.700 0.165 0.000 1.045 8 T CA -0.385 61.781 62.100 0.111 0.000 1.143 8 T CB -0.065 68.853 68.868 0.084 0.000 1.003 8 T HN 0.260 nan 8.240 nan 0.000 0.540 9 L N 3.471 124.786 121.223 0.153 0.000 2.515 9 L HA 0.252 4.589 4.340 -0.006 0.000 0.281 9 L C 1.010 178.026 176.870 0.244 0.000 1.131 9 L CA 0.251 55.231 54.840 0.232 0.000 0.905 9 L CB -0.192 41.904 42.059 0.062 0.000 1.246 9 L HN 0.782 nan 8.230 nan 0.000 0.463 10 S N 1.716 117.595 115.700 0.298 0.000 2.537 10 S HA 0.223 4.690 4.470 -0.006 0.000 0.275 10 S C 1.295 176.040 174.600 0.240 0.000 1.272 10 S CA -0.681 57.640 58.200 0.202 0.000 1.050 10 S CB 0.546 63.824 63.200 0.130 0.000 0.961 10 S HN 0.624 nan 8.310 nan 0.000 0.496 11 N N 2.991 121.789 118.700 0.164 0.000 2.459 11 N HA -0.072 4.664 4.740 -0.006 0.000 0.181 11 N C 1.627 177.195 175.510 0.097 0.000 1.046 11 N CA 0.980 54.120 53.050 0.150 0.000 0.904 11 N CB -0.104 38.442 38.487 0.098 0.000 0.964 11 N HN 0.887 nan 8.380 nan 0.000 0.444 12 E N 0.314 120.557 120.200 0.072 0.000 2.152 12 E HA -0.063 4.284 4.350 -0.006 0.000 0.192 12 E C 0.222 176.830 176.600 0.013 0.000 0.983 12 E CA 0.437 56.855 56.400 0.029 0.000 0.818 12 E CB -0.103 29.608 29.700 0.019 0.000 0.758 12 E HN 0.235 nan 8.360 nan 0.000 0.467 13 I N 3.607 124.194 120.570 0.028 0.000 2.517 13 I HA -0.011 4.155 4.170 -0.006 0.000 0.285 13 I C 0.134 176.307 176.117 0.093 0.000 1.106 13 I CA -0.296 60.985 61.300 -0.031 0.000 1.402 13 I CB 0.340 38.162 38.000 -0.297 0.000 1.399 13 I HN 0.208 nan 8.210 nan 0.000 0.535 14 N N 3.394 122.113 118.700 0.032 0.000 2.365 14 N HA 0.107 4.843 4.740 -0.006 0.000 0.257 14 N C -0.612 175.004 175.510 0.176 0.000 1.287 14 N CA -0.426 52.591 53.050 -0.055 0.000 0.882 14 N CB 0.662 39.012 38.487 -0.228 0.000 1.250 14 N HN 0.364 nan 8.380 nan 0.000 0.507 15 T N 0.848 115.554 114.554 0.254 0.000 2.861 15 T HA 0.574 4.921 4.350 -0.006 0.000 0.287 15 T C -1.120 173.726 174.700 0.243 0.000 1.003 15 T CA -0.562 61.671 62.100 0.222 0.000 0.977 15 T CB 2.130 71.064 68.868 0.111 0.000 0.996 15 T HN 0.158 nan 8.240 nan 0.000 0.448 16 L N 3.388 124.712 121.223 0.168 0.000 2.410 16 L HA 0.699 5.036 4.340 -0.006 0.000 0.270 16 L C -1.649 175.226 176.870 0.009 0.000 0.983 16 L CA -0.633 54.226 54.840 0.032 0.000 0.822 16 L CB 1.389 43.324 42.059 -0.208 0.000 1.285 16 L HN 0.675 nan 8.230 nan 0.000 0.409 17 I N 6.106 126.703 120.570 0.044 0.000 2.389 17 I HA 0.510 4.676 4.170 -0.006 0.000 0.288 17 I C -0.734 175.436 176.117 0.089 0.000 0.999 17 I CA -0.354 60.995 61.300 0.082 0.000 1.129 17 I CB 1.529 39.627 38.000 0.163 0.000 1.288 17 I HN 0.448 nan 8.210 nan 0.000 0.444 18 I N 4.583 125.148 120.570 -0.007 0.000 2.582 18 I HA 0.473 4.639 4.170 -0.006 0.000 0.292 18 I C 0.387 176.327 176.117 -0.294 0.000 1.066 18 I CA -0.701 60.534 61.300 -0.108 0.000 1.053 18 I CB 2.217 40.088 38.000 -0.216 0.000 1.241 18 I HN 0.598 nan 8.210 nan 0.000 0.421 19 G N 6.319 114.676 108.800 -0.739 0.000 2.372 19 G HA2 0.586 4.543 3.960 -0.006 0.000 0.283 19 G HA3 0.586 4.543 3.960 -0.006 0.000 0.283 19 G C -0.546 174.011 174.900 -0.572 0.000 1.177 19 G CA -0.269 44.212 45.100 -1.032 0.000 0.842 19 G HN 0.339 nan 8.290 nan 0.000 0.503 20 I N 4.410 124.734 120.570 -0.411 0.000 2.382 20 I HA 0.338 4.505 4.170 -0.006 0.000 0.286 20 I C -2.182 173.786 176.117 -0.247 0.000 1.002 20 I CA -2.829 58.295 61.300 -0.293 0.000 1.135 20 I CB 1.749 39.591 38.000 -0.262 0.000 1.288 20 I HN 0.304 nan 8.210 nan 0.000 0.448 21 P HA 0.283 nan 4.420 nan 0.000 0.281 21 P C 0.586 177.782 177.300 -0.174 0.000 1.281 21 P CA -0.383 62.617 63.100 -0.167 0.000 0.811 21 P CB 1.697 33.325 31.700 -0.119 0.000 1.154 22 E N -0.695 119.390 120.200 -0.192 0.000 2.110 22 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 22 E C 0.040 176.338 176.600 -0.504 0.000 0.988 22 E CA 1.042 57.242 56.400 -0.334 0.000 0.804 22 E CB 0.015 29.502 29.700 -0.354 0.000 0.745 22 E HN 0.455 nan 8.360 nan 0.000 0.458 23 H N -0.109 118.923 119.070 -0.062 0.000 2.708 23 H HA 0.153 4.705 4.556 -0.006 0.000 0.320 23 H C 0.608 175.906 175.328 -0.050 0.000 0.991 23 H CA -0.308 55.710 56.048 -0.049 0.000 1.243 23 H CB 1.632 31.373 29.762 -0.034 0.000 1.446 23 H HN 0.100 nan 8.280 nan 0.000 0.502 24 L N 2.298 123.541 121.223 0.034 0.000 2.201 24 L HA -0.215 4.121 4.340 -0.006 0.000 0.212 24 L C 1.845 178.724 176.870 0.015 0.000 1.105 24 L CA 1.067 55.903 54.840 -0.006 0.000 0.775 24 L CB -0.113 41.925 42.059 -0.033 0.000 0.913 24 L HN 0.555 nan 8.230 nan 0.000 0.440 25 N N -1.369 117.354 118.700 0.039 0.000 2.512 25 N HA -0.186 4.551 4.740 -0.006 0.000 0.183 25 N C 1.563 177.093 175.510 0.033 0.000 1.073 25 N CA 0.661 53.726 53.050 0.026 0.000 0.911 25 N CB -0.321 38.176 38.487 0.017 0.000 0.964 25 N HN 0.279 nan 8.380 nan 0.000 0.447 26 Q N -0.058 119.776 119.800 0.057 0.000 2.369 26 Q HA 0.152 4.488 4.340 -0.006 0.000 0.206 26 Q C 0.306 176.344 176.000 0.064 0.000 0.963 26 Q CA 0.389 56.240 55.803 0.079 0.000 0.894 26 Q CB 0.222 29.029 28.738 0.116 0.000 0.965 26 Q HN 0.502 nan 8.270 nan 0.000 0.475 27 L N 1.297 122.539 121.223 0.031 0.000 2.379 27 L HA 0.189 4.526 4.340 -0.006 0.000 0.269 27 L C 0.292 177.166 176.870 0.008 0.000 1.084 27 L CA -0.517 54.331 54.840 0.013 0.000 0.802 27 L CB 0.990 43.040 42.059 -0.014 0.000 1.175 27 L HN -0.057 nan 8.230 nan 0.000 0.448 28 E N 2.383 122.586 120.200 0.006 0.000 2.366 28 E HA 0.078 4.425 4.350 -0.006 0.000 0.266 28 E C -0.519 176.084 176.600 0.004 0.000 1.015 28 E CA -0.335 56.068 56.400 0.004 0.000 0.906 28 E CB 0.447 30.150 29.700 0.004 0.000 0.979 28 E HN 0.309 nan 8.360 nan 0.000 0.443 29 R N 2.801 123.304 120.500 0.005 0.000 2.504 29 R HA -0.105 4.231 4.340 -0.006 0.000 0.302 29 R C 0.070 176.375 176.300 0.008 0.000 0.893 29 R CA 0.459 56.563 56.100 0.006 0.000 1.138 29 R CB -0.280 30.026 30.300 0.009 0.000 0.880 29 R HN 0.463 nan 8.270 nan 0.000 0.415 30 I N 2.449 123.023 120.570 0.005 0.000 2.533 30 I HA -0.018 4.149 4.170 -0.006 0.000 0.284 30 I C 0.610 176.748 176.117 0.035 0.000 1.109 30 I CA 0.477 61.783 61.300 0.011 0.000 1.412 30 I CB 0.848 38.840 38.000 -0.013 0.000 1.396 30 I HN 0.600 nan 8.210 nan 0.000 0.543 31 S N 6.415 122.141 115.700 0.042 0.000 2.571 31 S HA 0.628 5.094 4.470 -0.006 0.000 0.284 31 S C -0.935 173.725 174.600 0.099 0.000 1.128 31 S CA -0.783 57.450 58.200 0.055 0.000 0.970 31 S CB 1.846 65.048 63.200 0.004 0.000 1.039 31 S HN 0.407 nan 8.310 nan 0.000 0.485 32 F N 3.506 123.420 119.950 -0.061 0.000 2.482 32 F HA 0.601 5.125 4.527 -0.006 0.000 0.331 32 F C 0.582 176.313 175.800 -0.116 0.000 1.115 32 F CA -0.176 57.756 58.000 -0.112 0.000 0.955 32 F CB 0.793 39.725 39.000 -0.113 0.000 1.136 32 F HN 0.906 nan 8.300 nan 0.000 0.452 33 N N 2.006 120.217 118.700 -0.815 0.000 1.742 33 N HA -0.325 4.411 4.740 -0.006 0.000 0.162 33 N C 0.387 175.679 175.510 -0.363 0.000 0.678 33 N CA 1.974 54.699 53.050 -0.542 0.000 1.210 33 N CB -0.958 37.259 38.487 -0.450 0.000 1.358 33 N HN 0.830 nan 8.380 nan 0.000 0.440 34 H N -0.663 118.314 119.070 -0.156 0.000 3.058 34 H HA 0.386 4.938 4.556 -0.006 0.000 0.266 34 H C -0.234 175.066 175.328 -0.047 0.000 1.135 34 H CA -0.262 55.739 56.048 -0.078 0.000 1.174 34 H CB 0.517 30.242 29.762 -0.063 0.000 1.581 34 H HN 0.185 nan 8.280 nan 0.000 0.553 35 I N 2.577 123.166 120.570 0.031 0.000 2.452 35 I HA -0.077 4.090 4.170 -0.006 0.000 0.287 35 I C 0.863 177.013 176.117 0.055 0.000 1.079 35 I CA 0.102 61.426 61.300 0.040 0.000 1.387 35 I CB 0.497 38.516 38.000 0.031 0.000 1.404 35 I HN 0.034 nan 8.210 nan 0.000 0.522 36 D N 7.610 128.041 120.400 0.050 0.000 2.339 36 D HA 0.092 4.729 4.640 -0.006 0.000 0.256 36 D C 0.733 177.075 176.300 0.071 0.000 1.214 36 D CA -0.026 54.006 54.000 0.052 0.000 0.877 36 D CB 0.791 41.612 40.800 0.036 0.000 1.111 36 D HN 0.561 nan 8.370 nan 0.000 0.478 37 I N 0.712 121.342 120.570 0.101 0.000 3.941 37 I HA 0.088 4.254 4.170 -0.006 0.000 0.335 37 I C 1.300 177.488 176.117 0.119 0.000 1.402 37 I CA -0.517 60.877 61.300 0.157 0.000 1.112 37 I CB 0.309 38.485 38.000 0.294 0.000 1.043 37 I HN 0.040 nan 8.210 nan 0.000 0.395 38 T N 1.256 115.846 114.554 0.060 0.000 2.684 38 T HA -0.213 4.133 4.350 -0.006 0.000 0.267 38 T C 1.678 176.393 174.700 0.024 0.000 1.036 38 T CA 2.373 64.489 62.100 0.026 0.000 1.148 38 T CB -0.142 68.733 68.868 0.012 0.000 0.863 38 T HN 0.550 nan 8.240 nan 0.000 0.436 39 E N 1.921 122.139 120.200 0.029 0.000 2.077 39 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 39 E C 2.294 178.913 176.600 0.032 0.000 0.989 39 E CA 1.864 58.275 56.400 0.017 0.000 0.800 39 E CB -0.395 29.312 29.700 0.011 0.000 0.746 39 E HN 0.573 nan 8.360 nan 0.000 0.452 40 S N -0.067 115.678 115.700 0.075 0.000 2.402 40 S HA -0.090 4.377 4.470 -0.006 0.000 0.229 40 S C 2.087 176.776 174.600 0.148 0.000 1.021 40 S CA 1.022 59.293 58.200 0.120 0.000 0.974 40 S CB -0.523 62.774 63.200 0.162 0.000 0.800 40 S HN 0.332 nan 8.310 nan 0.000 0.484 41 L N 0.939 122.226 121.223 0.108 0.000 2.156 41 L HA 0.032 4.369 4.340 -0.006 0.000 0.208 41 L C 2.946 179.795 176.870 -0.035 0.000 1.095 41 L CA 1.463 56.303 54.840 -0.001 0.000 0.770 41 L CB -0.500 41.514 42.059 -0.076 0.000 0.914 41 L HN 0.322 nan 8.230 nan 0.000 0.439 42 E N 0.566 120.755 120.200 -0.019 0.000 2.106 42 E HA -0.185 4.161 4.350 -0.006 0.000 0.192 42 E C 2.289 178.877 176.600 -0.021 0.000 0.984 42 E CA 1.267 57.648 56.400 -0.032 0.000 0.806 42 E CB 0.094 29.777 29.700 -0.029 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 R N -0.428 120.070 120.500 -0.004 0.000 2.090 43 R HA 0.007 4.343 4.340 -0.006 0.000 0.228 43 R C 2.444 178.758 176.300 0.023 0.000 1.110 43 R CA 1.168 57.275 56.100 0.013 0.000 0.973 43 R CB -0.261 30.047 30.300 0.014 0.000 0.869 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.638 121.866 121.223 0.008 0.000 2.093 44 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 44 L C 2.575 179.386 176.870 -0.097 0.000 1.085 44 L CA 1.253 56.081 54.840 -0.019 0.000 0.755 44 L CB -0.327 41.729 42.059 -0.005 0.000 0.904 44 L HN 0.134 nan 8.230 nan 0.000 0.435 45 K N -0.463 119.864 120.400 -0.122 0.000 2.097 45 K HA -0.241 4.075 4.320 -0.006 0.000 0.205 45 K C 2.188 178.645 176.600 -0.238 0.000 1.050 45 K CA 1.354 57.525 56.287 -0.194 0.000 0.938 45 K CB -0.042 32.357 32.500 -0.168 0.000 0.718 45 K HN 0.254 nan 8.250 nan 0.000 0.442 46 H N 0.329 119.249 119.070 -0.249 0.000 2.423 46 H HA 0.019 4.571 4.556 -0.006 0.000 0.297 46 H C 1.372 176.474 175.328 -0.376 0.000 1.075 46 H CA 1.603 57.476 56.048 -0.292 0.000 1.342 46 H CB 0.331 29.997 29.762 -0.159 0.000 1.395 46 H HN 0.265 nan 8.280 nan 0.000 0.530 47 Q N -0.688 118.992 119.800 -0.199 0.000 2.403 47 Q HA 0.023 4.359 4.340 -0.006 0.000 0.203 47 Q C -0.322 175.622 176.000 -0.093 0.000 0.932 47 Q CA 0.516 56.238 55.803 -0.134 0.000 0.945 47 Q CB 0.295 29.028 28.738 -0.008 0.000 1.045 47 Q HN 0.709 nan 8.270 nan 0.000 0.511 48 H N -2.639 116.374 119.070 -0.094 0.000 2.958 48 H HA -0.207 4.345 4.556 -0.006 0.000 0.274 48 H C 0.763 176.055 175.328 -0.061 0.000 1.184 48 H CA 0.774 56.765 56.048 -0.094 0.000 1.143 48 H CB -1.842 27.883 29.762 -0.063 0.000 1.297 48 H HN 0.301 nan 8.280 nan 0.000 0.356 49 I N 0.054 120.622 120.570 -0.004 0.000 2.406 49 I HA -0.039 4.127 4.170 -0.006 0.000 0.249 49 I C 1.447 177.526 176.117 -0.063 0.000 1.122 49 I CA 1.249 62.559 61.300 0.017 0.000 1.431 49 I CB 0.127 38.140 38.000 0.021 0.000 1.087 49 I HN 0.291 nan 8.210 nan 0.000 0.424 50 I N -2.253 118.147 120.570 -0.284 0.000 3.067 50 I HA 0.882 5.049 4.170 -0.006 0.000 0.312 50 I C -0.092 175.425 176.117 -0.999 0.000 1.073 50 I CA -0.748 60.123 61.300 -0.714 0.000 1.016 50 I CB 1.935 39.682 38.000 -0.422 0.000 1.227 50 I HN -0.111 nan 8.210 nan 0.000 0.456 51 G N 0.658 108.527 108.800 -1.550 0.000 2.721 51 G HA2 0.467 4.424 3.960 -0.006 0.000 0.296 51 G HA3 0.467 4.424 3.960 -0.006 0.000 0.296 51 G C -0.360 174.312 174.900 -0.380 0.000 1.383 51 G CA -0.010 44.605 45.100 -0.808 0.000 0.788 51 G HN 0.875 nan 8.290 nan 0.000 0.500 52 S N -1.363 114.244 115.700 -0.155 0.000 2.578 52 S HA 0.249 4.715 4.470 -0.006 0.000 0.228 52 S C 0.696 175.273 174.600 -0.039 0.000 1.022 52 S CA -0.002 58.130 58.200 -0.112 0.000 0.967 52 S CB 0.073 63.178 63.200 -0.157 0.000 0.914 52 S HN 0.532 nan 8.310 nan 0.000 0.515 53 K N 2.661 123.085 120.400 0.039 0.000 2.491 53 K HA 0.094 4.410 4.320 -0.006 0.000 0.279 53 K C -0.472 176.136 176.600 0.012 0.000 1.026 53 K CA -0.078 56.228 56.287 0.032 0.000 1.070 53 K CB 0.281 32.821 32.500 0.067 0.000 0.887 53 K HN 0.153 nan 8.250 nan 0.000 0.481 54 V N 4.654 124.554 119.914 -0.023 0.000 2.506 54 V HA -0.034 4.082 4.120 -0.006 0.000 0.296 54 V C 1.484 177.568 176.094 -0.017 0.000 1.004 54 V CA 1.455 63.725 62.300 -0.050 0.000 1.150 54 V CB -0.028 31.754 31.823 -0.069 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.638 112.423 108.800 -0.026 0.000 2.162 55 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.260 55 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.260 55 G C 0.304 175.283 174.900 0.131 0.000 0.976 55 G CA 0.472 45.618 45.100 0.077 0.000 0.655 55 G HN 0.737 nan 8.290 nan 0.000 0.533 56 K N 0.686 121.090 120.400 0.005 0.000 2.234 56 K HA 0.531 4.847 4.320 -0.006 0.000 0.282 56 K C 0.435 176.907 176.600 -0.213 0.000 1.039 56 K CA -0.862 55.342 56.287 -0.139 0.000 0.928 56 K CB 0.252 32.649 32.500 -0.172 0.000 1.039 56 K HN 0.049 nan 8.250 nan 0.000 0.470 57 I N 5.389 125.742 120.570 -0.362 0.000 2.342 57 I HA 0.177 4.343 4.170 -0.006 0.000 0.291 57 I C -0.582 175.215 176.117 -0.533 0.000 1.010 57 I CA -0.411 60.652 61.300 -0.394 0.000 1.308 57 I CB 0.311 37.987 38.000 -0.540 0.000 1.400 57 I HN 0.553 nan 8.210 nan 0.000 0.488 58 Y N 3.479 123.640 120.300 -0.233 0.000 2.409 58 Y HA 0.520 5.067 4.550 -0.006 0.000 0.343 58 Y C 0.674 176.471 175.900 -0.171 0.000 0.973 58 Y CA -0.794 57.203 58.100 -0.172 0.000 1.064 58 Y CB 2.141 40.526 38.460 -0.124 0.000 1.207 58 Y HN 0.570 nan 8.280 nan 0.000 0.452 59 T N -1.143 113.429 114.554 0.030 0.000 2.893 59 T HA 0.801 5.148 4.350 -0.006 0.000 0.291 59 T C -0.605 174.140 174.700 0.075 0.000 1.028 59 T CA -0.784 61.340 62.100 0.040 0.000 0.995 59 T CB 2.111 71.018 68.868 0.066 0.000 1.051 59 T HN 0.662 nan 8.240 nan 0.000 0.470 60 T N 0.066 114.668 114.554 0.080 0.000 2.840 60 T HA 0.637 4.984 4.350 -0.006 0.000 0.317 60 T C -1.018 173.768 174.700 0.144 0.000 1.401 60 T CA -0.263 61.898 62.100 0.103 0.000 1.028 60 T CB 1.196 70.121 68.868 0.096 0.000 1.317 60 T HN 1.233 nan 8.240 nan 0.000 0.495 61 A N 2.655 125.564 122.820 0.149 0.000 2.488 61 A HA 0.629 4.945 4.320 -0.006 0.000 0.249 61 A C -0.858 176.888 177.584 0.269 0.000 1.083 61 A CA -0.035 52.108 52.037 0.177 0.000 0.768 61 A CB -0.407 18.665 19.000 0.120 0.000 1.017 61 A HN 0.730 nan 8.150 nan 0.000 0.496 62 F N 2.112 122.122 119.950 0.100 0.000 2.579 62 F HA 0.374 4.898 4.527 -0.006 0.000 0.325 62 F C -1.138 174.754 175.800 0.153 0.000 1.162 62 F CA -1.145 56.913 58.000 0.097 0.000 0.946 62 F CB 1.800 40.839 39.000 0.066 0.000 1.211 62 F HN 0.524 nan 8.300 nan 0.000 0.447 63 D N 4.739 124.944 120.400 -0.324 0.000 2.313 63 D HA 0.344 4.980 4.640 -0.006 0.000 0.239 63 D C -0.931 175.127 176.300 -0.403 0.000 1.142 63 D CA 0.373 54.243 54.000 -0.217 0.000 0.847 63 D CB 1.997 42.718 40.800 -0.131 0.000 1.082 63 D HN 0.309 nan 8.370 nan 0.000 0.480 64 V N 4.547 124.403 119.914 -0.096 0.000 2.443 64 V HA 0.258 4.375 4.120 -0.006 0.000 0.293 64 V C 0.049 176.201 176.094 0.096 0.000 1.021 64 V CA -0.061 62.219 62.300 -0.033 0.000 0.848 64 V CB 0.464 32.330 31.823 0.072 0.000 0.998 64 V HN 0.766 nan 8.190 nan 0.000 0.424 65 Q N 3.415 123.236 119.800 0.035 0.000 1.555 65 Q HA -0.251 4.085 4.340 -0.006 0.000 0.344 65 Q C 0.194 176.224 176.000 0.051 0.000 0.887 65 Q CA 1.994 57.824 55.803 0.045 0.000 0.829 65 Q CB -0.965 27.812 28.738 0.065 0.000 3.625 65 Q HN 0.868 nan 8.270 nan 0.000 0.622 66 D N 0.320 120.762 120.400 0.069 0.000 2.271 66 D HA 0.019 4.655 4.640 -0.006 0.000 0.206 66 D C 0.407 176.745 176.300 0.064 0.000 0.967 66 D CA 0.756 54.787 54.000 0.053 0.000 0.867 66 D CB 0.044 40.869 40.800 0.043 0.000 0.960 66 D HN 0.199 nan 8.370 nan 0.000 0.509 67 Q N 0.821 120.691 119.800 0.116 0.000 2.256 67 Q HA 0.240 4.576 4.340 -0.006 0.000 0.254 67 Q C -0.799 175.266 176.000 0.107 0.000 0.916 67 Q CA -0.190 55.656 55.803 0.071 0.000 0.932 67 Q CB 0.978 29.736 28.738 0.033 0.000 1.207 67 Q HN -0.068 nan 8.270 nan 0.000 0.426 68 T N 4.159 118.719 114.554 0.010 0.000 2.749 68 T HA 0.270 4.616 4.350 -0.006 0.000 0.295 68 T C -0.974 173.731 174.700 0.008 0.000 0.936 68 T CA 0.068 62.206 62.100 0.063 0.000 1.060 68 T CB 0.022 68.913 68.868 0.038 0.000 0.904 68 T HN 0.327 nan 8.240 nan 0.000 0.500 69 Y N 1.363 121.745 120.300 0.138 0.000 2.457 69 Y HA 0.448 4.994 4.550 -0.006 0.000 0.333 69 Y C 0.820 176.813 175.900 0.155 0.000 1.119 69 Y CA -1.241 56.957 58.100 0.163 0.000 1.143 69 Y CB 1.247 39.829 38.460 0.205 0.000 1.230 69 Y HN 0.424 nan 8.280 nan 0.000 0.469 70 R N 3.228 123.888 120.500 0.267 0.000 2.220 70 R HA 0.316 4.653 4.340 -0.006 0.000 0.340 70 R C -1.450 174.962 176.300 0.186 0.000 1.076 70 R CA -0.633 55.585 56.100 0.196 0.000 0.920 70 R CB -0.009 30.377 30.300 0.144 0.000 1.062 70 R HN 0.607 nan 8.270 nan 0.000 0.469 71 L N 6.749 128.056 121.223 0.141 0.000 2.276 71 L HA 0.407 4.743 4.340 -0.006 0.000 0.286 71 L C -0.853 176.021 176.870 0.007 0.000 1.061 71 L CA -0.062 54.784 54.840 0.009 0.000 0.807 71 L CB 1.129 43.099 42.059 -0.148 0.000 1.177 71 L HN 0.583 nan 8.230 nan 0.000 0.429 72 I N 4.679 125.248 120.570 -0.003 0.000 2.362 72 I HA 0.324 4.490 4.170 -0.006 0.000 0.289 72 I C -0.156 175.933 176.117 -0.047 0.000 0.994 72 I CA -0.244 61.057 61.300 0.002 0.000 1.158 72 I CB 1.661 39.714 38.000 0.088 0.000 1.315 72 I HN 0.523 nan 8.210 nan 0.000 0.451 73 T N 5.853 120.369 114.554 -0.062 0.000 2.797 73 T HA 0.454 4.801 4.350 -0.006 0.000 0.279 73 T C -0.860 173.820 174.700 -0.034 0.000 0.991 73 T CA -0.404 61.655 62.100 -0.068 0.000 0.979 73 T CB 1.970 70.796 68.868 -0.070 0.000 0.943 73 T HN 0.281 nan 8.240 nan 0.000 0.444 74 V N 3.637 123.503 119.914 -0.081 0.000 2.487 74 V HA 0.806 4.923 4.120 -0.006 0.000 0.298 74 V C 0.433 176.449 176.094 -0.130 0.000 1.028 74 V CA -0.415 61.838 62.300 -0.078 0.000 0.860 74 V CB 1.397 33.173 31.823 -0.079 0.000 0.991 74 V HN 0.975 nan 8.190 nan 0.000 0.427 75 G N 5.126 113.899 108.800 -0.046 0.000 2.441 75 G HA2 0.413 4.370 3.960 -0.006 0.000 0.243 75 G HA3 0.413 4.370 3.960 -0.006 0.000 0.243 75 G C 0.286 175.096 174.900 -0.149 0.000 1.281 75 G CA -0.316 44.738 45.100 -0.076 0.000 0.854 75 G HN 0.864 nan 8.290 nan 0.000 0.560 76 L N 1.784 122.898 121.223 -0.181 0.000 2.701 76 L HA 0.331 4.668 4.340 -0.006 0.000 0.238 76 L C 1.686 178.475 176.870 -0.135 0.000 1.106 76 L CA 0.378 55.105 54.840 -0.189 0.000 0.898 76 L CB -0.509 41.407 42.059 -0.239 0.000 1.188 76 L HN 0.965 nan 8.230 nan 0.000 0.508 77 G N 1.346 110.075 108.800 -0.119 0.000 2.562 77 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.250 77 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.250 77 G C -0.177 174.662 174.900 -0.102 0.000 1.269 77 G CA -0.275 44.766 45.100 -0.099 0.000 0.919 77 G HN 0.246 nan 8.290 nan 0.000 0.574 78 N N 0.844 119.495 118.700 -0.083 0.000 2.442 78 N HA 0.261 4.998 4.740 -0.006 0.000 0.265 78 N C 1.796 177.258 175.510 -0.081 0.000 1.138 78 N CA 0.000 53.009 53.050 -0.068 0.000 0.956 78 N CB 0.816 39.272 38.487 -0.052 0.000 1.067 78 N HN 0.473 nan 8.380 nan 0.000 0.474 79 L N 3.637 124.815 121.223 -0.076 0.000 2.275 79 L HA -0.103 4.233 4.340 -0.006 0.000 0.215 79 L C 2.058 178.822 176.870 -0.177 0.000 1.119 79 L CA 0.937 55.737 54.840 -0.067 0.000 0.790 79 L CB -0.046 42.024 42.059 0.019 0.000 0.919 79 L HN 0.517 nan 8.230 nan 0.000 0.443 80 K N -0.288 119.907 120.400 -0.341 0.000 2.057 80 K HA -0.091 4.225 4.320 -0.006 0.000 0.206 80 K C 1.259 177.719 176.600 -0.233 0.000 1.050 80 K CA 1.713 57.685 56.287 -0.524 0.000 0.935 80 K CB -0.197 32.021 32.500 -0.470 0.000 0.715 80 K HN 0.334 nan 8.250 nan 0.000 0.439 81 T N -0.763 113.708 114.554 -0.138 0.000 3.221 81 T HA 0.241 4.587 4.350 -0.006 0.000 0.246 81 T C -0.175 174.497 174.700 -0.046 0.000 0.952 81 T CA -0.642 61.415 62.100 -0.072 0.000 0.994 81 T CB -0.049 68.786 68.868 -0.056 0.000 1.127 81 T HN -0.027 nan 8.240 nan 0.000 0.549 82 R N 2.274 122.752 120.500 -0.037 0.000 2.215 82 R HA 0.441 4.777 4.340 -0.006 0.000 0.337 82 R C 0.283 176.590 176.300 0.012 0.000 1.010 82 R CA -0.247 55.839 56.100 -0.022 0.000 0.871 82 R CB 0.578 30.864 30.300 -0.024 0.000 1.134 82 R HN 0.574 nan 8.270 nan 0.000 0.477 83 S N 2.966 118.673 115.700 0.012 0.000 2.655 83 S HA -0.004 4.463 4.470 -0.006 0.000 0.265 83 S C 0.918 175.566 174.600 0.081 0.000 1.240 83 S CA -0.626 57.608 58.200 0.055 0.000 0.986 83 S CB 0.545 63.776 63.200 0.050 0.000 0.985 83 S HN 0.697 nan 8.310 nan 0.000 0.562 84 Y N 0.505 120.811 120.300 0.009 0.000 2.293 84 Y HA -0.106 4.440 4.550 -0.006 0.000 0.291 84 Y C 2.792 178.693 175.900 0.001 0.000 1.137 84 Y CA 2.089 60.200 58.100 0.019 0.000 1.202 84 Y CB -0.426 38.049 38.460 0.026 0.000 0.990 84 Y HN 0.878 nan 8.280 nan 0.000 0.537 85 Q N 0.050 119.848 119.800 -0.004 0.000 2.096 85 Q HA -0.227 4.109 4.340 -0.006 0.000 0.204 85 Q C 1.583 177.410 176.000 -0.287 0.000 0.982 85 Q CA 2.018 57.749 55.803 -0.120 0.000 0.850 85 Q CB -0.149 28.589 28.738 0.000 0.000 0.901 85 Q HN 0.481 nan 8.270 nan 0.000 0.422 86 D N 0.150 120.434 120.400 -0.194 0.000 2.123 86 D HA -0.194 4.442 4.640 -0.006 0.000 0.196 86 D C 1.945 178.088 176.300 -0.262 0.000 0.992 86 D CA 1.428 55.297 54.000 -0.219 0.000 0.833 86 D CB -0.229 40.495 40.800 -0.127 0.000 0.954 86 D HN 0.386 nan 8.370 nan 0.000 0.455 87 M N 0.009 119.479 119.600 -0.216 0.000 2.117 87 M HA -0.127 4.350 4.480 -0.006 0.000 0.262 87 M C 2.333 178.539 176.300 -0.158 0.000 1.065 87 M CA 1.054 56.253 55.300 -0.168 0.000 1.114 87 M CB -0.209 32.353 32.600 -0.064 0.000 1.361 87 M HN -0.004 nan 8.290 nan 0.000 0.408 88 L N -0.281 120.752 121.223 -0.316 0.000 2.093 88 L HA -0.206 4.130 4.340 -0.006 0.000 0.208 88 L C 2.572 179.239 176.870 -0.338 0.000 1.085 88 L CA 1.231 55.928 54.840 -0.238 0.000 0.755 88 L CB -0.637 41.270 42.059 -0.253 0.000 0.904 88 L HN 0.312 nan 8.230 nan 0.000 0.435 89 K N 0.696 120.677 120.400 -0.699 0.000 2.097 89 K HA -0.140 4.176 4.320 -0.006 0.000 0.205 89 K C 2.085 178.405 176.600 -0.467 0.000 1.050 89 K CA 1.134 56.909 56.287 -0.854 0.000 0.938 89 K CB 0.012 32.001 32.500 -0.851 0.000 0.718 89 K HN 0.182 nan 8.250 nan 0.000 0.442 90 I N -0.486 119.882 120.570 -0.336 0.000 2.113 90 I HA -0.275 3.891 4.170 -0.006 0.000 0.238 90 I C 1.962 177.921 176.117 -0.262 0.000 1.070 90 I CA 1.541 62.662 61.300 -0.299 0.000 1.332 90 I CB -0.320 37.440 38.000 -0.400 0.000 1.044 90 I HN 0.309 nan 8.210 nan 0.000 0.402 91 W N 0.685 121.908 121.300 -0.130 0.000 2.388 91 W HA -0.075 4.581 4.660 -0.006 0.000 0.294 91 W C 2.588 179.055 176.519 -0.088 0.000 1.212 91 W CA 0.853 58.074 57.345 -0.207 0.000 1.271 91 W CB -0.866 28.573 29.460 -0.034 0.000 1.126 91 W HN 0.132 nan 8.180 nan 0.000 0.535 92 G N -0.183 108.749 108.800 0.220 0.000 2.480 92 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.216 92 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.216 92 G C 0.952 176.011 174.900 0.265 0.000 1.200 92 G CA 1.445 46.695 45.100 0.251 0.000 0.782 92 G HN 0.393 nan 8.290 nan 0.000 0.554 93 H N -0.710 118.450 119.070 0.149 0.000 2.421 93 H HA -0.009 4.544 4.556 -0.006 0.000 0.298 93 H C 2.437 177.828 175.328 0.106 0.000 1.087 93 H CA 0.620 56.738 56.048 0.118 0.000 1.330 93 H CB 0.087 29.879 29.762 0.050 0.000 1.388 93 H HN 0.283 nan 8.280 nan 0.000 0.526 94 L N 0.212 121.517 121.223 0.137 0.000 1.976 94 L HA -0.167 4.169 4.340 -0.006 0.000 0.209 94 L C 1.637 178.589 176.870 0.137 0.000 1.071 94 L CA 1.611 56.472 54.840 0.035 0.000 0.746 94 L CB -0.633 41.310 42.059 -0.192 0.000 0.890 94 L HN 0.075 nan 8.230 nan 0.000 0.432 95 F N -0.048 120.061 119.950 0.265 0.000 2.216 95 F HA -0.164 4.359 4.527 -0.006 0.000 0.300 95 F C 2.623 178.531 175.800 0.180 0.000 1.085 95 F CA 1.234 59.355 58.000 0.202 0.000 1.326 95 F CB -0.992 38.115 39.000 0.178 0.000 1.027 95 F HN 0.262 nan 8.300 nan 0.000 0.497 96 Q N -1.418 118.607 119.800 0.374 0.000 2.079 96 Q HA -0.238 4.098 4.340 -0.006 0.000 0.200 96 Q C 2.081 178.232 176.000 0.252 0.000 0.974 96 Q CA 1.683 57.656 55.803 0.284 0.000 0.840 96 Q CB -0.493 28.415 28.738 0.284 0.000 0.898 96 Q HN 0.513 nan 8.270 nan 0.000 0.430 97 Y N 0.990 121.381 120.300 0.152 0.000 2.200 97 Y HA -0.231 4.315 4.550 -0.006 0.000 0.290 97 Y C 1.897 177.876 175.900 0.132 0.000 1.137 97 Y CA 1.079 59.245 58.100 0.110 0.000 1.163 97 Y CB -0.012 38.492 38.460 0.072 0.000 0.988 97 Y HN 0.043 nan 8.280 nan 0.000 0.518 98 I N 0.509 121.218 120.570 0.231 0.000 2.163 98 I HA -0.304 3.863 4.170 -0.006 0.000 0.243 98 I C 2.205 178.403 176.117 0.135 0.000 1.085 98 I CA 1.543 62.946 61.300 0.171 0.000 1.347 98 I CB -1.204 36.959 38.000 0.272 0.000 1.044 98 I HN 0.236 nan 8.210 nan 0.000 0.408 99 K N 0.848 121.349 120.400 0.169 0.000 2.062 99 K HA -0.054 4.263 4.320 -0.006 0.000 0.205 99 K C 2.229 178.967 176.600 0.231 0.000 1.051 99 K CA 1.577 57.996 56.287 0.221 0.000 0.941 99 K CB -0.491 32.076 32.500 0.113 0.000 0.719 99 K HN 0.461 nan 8.250 nan 0.000 0.440 100 S N 1.000 116.755 115.700 0.091 0.000 2.447 100 S HA -0.047 4.420 4.470 -0.006 0.000 0.233 100 S C 1.415 175.987 174.600 -0.047 0.000 1.006 100 S CA 0.773 58.993 58.200 0.034 0.000 0.957 100 S CB 0.019 63.220 63.200 0.002 0.000 0.773 100 S HN 0.157 nan 8.310 nan 0.000 0.507 101 E N 0.401 120.513 120.200 -0.147 0.000 2.479 101 E HA 0.066 4.412 4.350 -0.006 0.000 0.193 101 E C -0.151 176.427 176.600 -0.036 0.000 1.049 101 E CA 0.073 56.361 56.400 -0.186 0.000 0.870 101 E CB -0.436 29.009 29.700 -0.425 0.000 0.944 101 E HN 0.801 nan 8.360 nan 0.000 0.492 102 H N -0.144 118.859 119.070 -0.111 0.000 2.713 102 H HA -0.179 4.373 4.556 -0.006 0.000 0.311 102 H C -0.550 174.636 175.328 -0.237 0.000 1.175 102 H CA 0.188 56.035 56.048 -0.335 0.000 1.143 102 H CB -1.898 27.586 29.762 -0.463 0.000 1.434 102 H HN 0.121 nan 8.280 nan 0.000 0.418 103 I N 0.847 121.394 120.570 -0.039 0.000 2.416 103 I HA 0.028 4.194 4.170 -0.006 0.000 0.288 103 I C 1.394 177.527 176.117 0.027 0.000 1.051 103 I CA 0.437 61.735 61.300 -0.004 0.000 1.375 103 I CB 1.128 39.157 38.000 0.049 0.000 1.407 103 I HN 0.451 nan 8.210 nan 0.000 0.516 104 E N 3.339 123.524 120.200 -0.025 0.000 2.372 104 E HA 0.111 4.457 4.350 -0.006 0.000 0.201 104 E C -0.518 176.075 176.600 -0.011 0.000 0.938 104 E CA 0.325 56.725 56.400 0.001 0.000 0.944 104 E CB 0.670 30.344 29.700 -0.043 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.419 120.802 120.400 -0.029 0.000 2.788 105 D HA 0.227 4.863 4.640 -0.006 0.000 0.247 105 D C -0.996 175.255 176.300 -0.081 0.000 1.236 105 D CA 0.027 53.989 54.000 -0.064 0.000 0.898 105 D CB 2.380 43.135 40.800 -0.075 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.034 115.523 114.554 -0.108 0.000 2.889 106 T HA 0.408 4.755 4.350 -0.006 0.000 0.315 106 T C -1.533 173.101 174.700 -0.109 0.000 1.291 106 T CA -0.479 61.569 62.100 -0.087 0.000 1.028 106 T CB 0.766 69.655 68.868 0.035 0.000 1.235 106 T HN 0.097 nan 8.240 nan 0.000 0.491 107 Y N 2.161 122.525 120.300 0.106 0.000 2.301 107 Y HA 0.695 5.241 4.550 -0.006 0.000 0.325 107 Y C 0.101 176.050 175.900 0.082 0.000 1.203 107 Y CA -1.077 57.085 58.100 0.103 0.000 1.255 107 Y CB 1.115 39.634 38.460 0.098 0.000 1.232 107 Y HN 0.425 nan 8.280 nan 0.000 0.501 108 L N 4.038 125.437 121.223 0.293 0.000 2.406 108 L HA 0.461 4.797 4.340 -0.006 0.000 0.270 108 L C -1.655 175.364 176.870 0.248 0.000 0.982 108 L CA -0.914 54.071 54.840 0.241 0.000 0.843 108 L CB 1.044 43.234 42.059 0.217 0.000 1.225 108 L HN 0.459 nan 8.230 nan 0.000 0.412 109 L N 5.927 127.295 121.223 0.241 0.000 2.404 109 L HA 0.206 4.543 4.340 -0.006 0.000 0.277 109 L C 1.332 178.399 176.870 0.329 0.000 1.184 109 L CA 0.277 55.249 54.840 0.221 0.000 1.013 109 L CB 0.635 42.769 42.059 0.124 0.000 1.318 109 L HN 0.805 nan 8.230 nan 0.000 0.435 110 M N 0.642 120.419 119.600 0.294 0.000 2.279 110 M HA -0.130 4.347 4.480 -0.006 0.000 0.264 110 M C 1.359 177.857 176.300 0.330 0.000 1.062 110 M CA 1.449 56.952 55.300 0.339 0.000 1.099 110 M CB -0.254 32.480 32.600 0.223 0.000 1.394 110 M HN 0.473 nan 8.290 nan 0.000 0.426 111 D N -0.680 119.847 120.400 0.212 0.000 2.263 111 D HA -0.099 4.538 4.640 -0.006 0.000 0.208 111 D C 2.015 178.383 176.300 0.113 0.000 0.971 111 D CA 1.548 55.632 54.000 0.140 0.000 0.867 111 D CB -0.341 40.511 40.800 0.086 0.000 0.929 111 D HN 0.574 nan 8.370 nan 0.000 0.492 112 S N -0.926 114.838 115.700 0.107 0.000 2.522 112 S HA -0.026 4.441 4.470 -0.006 0.000 0.227 112 S C 1.577 176.055 174.600 -0.204 0.000 0.986 112 S CA 0.116 58.273 58.200 -0.073 0.000 0.929 112 S CB -0.397 62.696 63.200 -0.178 0.000 0.769 112 S HN 0.117 nan 8.310 nan 0.000 0.529 113 F N 1.240 121.187 119.950 -0.003 0.000 2.656 113 F HA 0.505 5.029 4.527 -0.006 0.000 0.291 113 F C 0.685 176.502 175.800 0.029 0.000 1.122 113 F CA -0.479 57.505 58.000 -0.027 0.000 1.427 113 F CB 0.126 39.137 39.000 0.019 0.000 1.125 113 F HN 0.105 nan 8.300 nan 0.000 0.583 114 I N -0.294 120.403 120.570 0.211 0.000 2.331 114 I HA 0.256 4.423 4.170 -0.006 0.000 0.292 114 I C 0.343 176.510 176.117 0.083 0.000 0.998 114 I CA -0.268 61.118 61.300 0.144 0.000 1.267 114 I CB 1.408 39.485 38.000 0.128 0.000 1.386 114 I HN -0.146 nan 8.210 nan 0.000 0.476 115 S N 4.388 120.135 115.700 0.079 0.000 2.715 115 S HA 0.417 4.884 4.470 -0.006 0.000 0.307 115 S C 0.597 175.206 174.600 0.015 0.000 1.119 115 S CA -0.842 57.402 58.200 0.073 0.000 0.937 115 S CB 1.415 64.707 63.200 0.153 0.000 1.150 115 S HN 0.742 nan 8.310 nan 0.000 0.521 116 K N 0.268 120.618 120.400 -0.083 0.000 2.404 116 K HA 0.117 4.434 4.320 -0.006 0.000 0.194 116 K C 0.093 176.465 176.600 -0.379 0.000 1.023 116 K CA 0.539 56.675 56.287 -0.252 0.000 1.094 116 K CB -0.174 32.112 32.500 -0.356 0.000 0.841 116 K HN 0.636 nan 8.250 nan 0.000 0.523 117 Y N 1.009 121.313 120.300 0.007 0.000 2.498 117 Y HA 0.236 4.782 4.550 -0.006 0.000 0.259 117 Y C 0.088 175.996 175.900 0.012 0.000 1.086 117 Y CA -0.566 57.539 58.100 0.008 0.000 1.287 117 Y CB 0.619 39.083 38.460 0.008 0.000 1.146 117 Y HN 0.032 nan 8.280 nan 0.000 0.523 118 D N 0.564 121.050 120.400 0.142 0.000 2.185 118 D HA 0.199 4.836 4.640 -0.006 0.000 0.247 118 D C -0.581 175.746 176.300 0.045 0.000 1.027 118 D CA -0.439 53.620 54.000 0.098 0.000 0.861 118 D CB 1.414 42.280 40.800 0.110 0.000 1.202 118 D HN 0.129 nan 8.370 nan 0.000 0.453 119 Q N 1.302 121.117 119.800 0.025 0.000 2.304 119 Q HA 0.143 4.480 4.340 -0.006 0.000 0.260 119 Q C 1.326 177.295 176.000 -0.052 0.000 0.965 119 Q CA -0.235 55.553 55.803 -0.025 0.000 0.898 119 Q CB 1.831 30.544 28.738 -0.041 0.000 1.196 119 Q HN 0.429 nan 8.270 nan 0.000 0.402 120 L N 2.016 123.181 121.223 -0.097 0.000 2.079 120 L HA -0.273 4.064 4.340 -0.006 0.000 0.210 120 L C 2.184 178.900 176.870 -0.256 0.000 1.081 120 L CA 1.737 56.502 54.840 -0.124 0.000 0.752 120 L CB -0.184 41.798 42.059 -0.129 0.000 0.896 120 L HN 0.786 nan 8.230 nan 0.000 0.433 121 S N -1.315 114.112 115.700 -0.455 0.000 2.399 121 S HA -0.194 4.272 4.470 -0.006 0.000 0.231 121 S C 1.487 175.941 174.600 -0.244 0.000 1.022 121 S CA 1.295 59.072 58.200 -0.705 0.000 0.983 121 S CB -0.461 62.258 63.200 -0.802 0.000 0.803 121 S HN 0.430 nan 8.310 nan 0.000 0.480 122 D N 1.495 121.844 120.400 -0.085 0.000 2.149 122 D HA 0.024 4.661 4.640 -0.006 0.000 0.201 122 D C 2.102 178.501 176.300 0.166 0.000 0.972 122 D CA 0.758 54.810 54.000 0.088 0.000 0.835 122 D CB -0.484 40.393 40.800 0.128 0.000 0.966 122 D HN 0.346 nan 8.370 nan 0.000 0.476 123 V N 0.900 120.891 119.914 0.129 0.000 2.307 123 V HA -0.165 3.951 4.120 -0.006 0.000 0.245 123 V C 2.526 178.707 176.094 0.144 0.000 1.045 123 V CA 1.109 63.558 62.300 0.248 0.000 1.024 123 V CB -0.429 31.555 31.823 0.267 0.000 0.651 123 V HN 0.188 nan 8.190 nan 0.000 0.449 124 L N -1.275 119.946 121.223 -0.004 0.000 2.156 124 L HA -0.137 4.200 4.340 -0.006 0.000 0.208 124 L C 2.424 179.209 176.870 -0.143 0.000 1.095 124 L CA 1.185 55.949 54.840 -0.127 0.000 0.770 124 L CB -0.485 41.530 42.059 -0.073 0.000 0.914 124 L HN 0.348 nan 8.230 nan 0.000 0.439 125 M N 0.381 119.968 119.600 -0.022 0.000 2.067 125 M HA -0.139 4.338 4.480 -0.006 0.000 0.260 125 M C 2.381 178.682 176.300 0.001 0.000 1.069 125 M CA 2.156 57.474 55.300 0.031 0.000 1.117 125 M CB -0.392 32.279 32.600 0.118 0.000 1.334 125 M HN 0.178 nan 8.290 nan 0.000 0.407 126 A N -0.997 121.853 122.820 0.051 0.000 1.908 126 A HA -0.228 4.088 4.320 -0.006 0.000 0.218 126 A C 2.474 179.933 177.584 -0.208 0.000 1.181 126 A CA 1.890 53.938 52.037 0.018 0.000 0.627 126 A CB -1.774 17.291 19.000 0.108 0.000 0.818 126 A HN 0.752 nan 8.150 nan 0.000 0.445 127 C N -0.653 118.229 119.300 -0.698 0.000 2.413 127 C HA -0.018 4.438 4.460 -0.006 0.000 0.276 127 C C 2.953 177.671 174.990 -0.452 0.000 1.236 127 C CA 1.329 59.636 59.018 -1.185 0.000 1.735 127 C CB -1.570 25.231 27.740 -1.566 0.000 2.031 127 C HN 0.617 nan 8.230 nan 0.000 0.474 128 G N 0.207 108.771 108.800 -0.393 0.000 2.404 128 G HA2 -0.118 3.839 3.960 -0.006 0.000 0.215 128 G HA3 -0.118 3.839 3.960 -0.006 0.000 0.215 128 G C 1.522 176.331 174.900 -0.152 0.000 1.174 128 G CA 1.158 46.072 45.100 -0.309 0.000 0.780 128 G HN 0.593 nan 8.290 nan 0.000 0.537 129 I N 0.300 120.823 120.570 -0.078 0.000 2.142 129 I HA -0.176 3.991 4.170 -0.006 0.000 0.240 129 I C 2.912 179.042 176.117 0.022 0.000 1.078 129 I CA 1.020 62.315 61.300 -0.009 0.000 1.343 129 I CB -0.185 37.840 38.000 0.042 0.000 1.046 129 I HN 0.102 nan 8.210 nan 0.000 0.405 130 Q N 0.498 120.346 119.800 0.080 0.000 2.291 130 Q HA -0.128 4.209 4.340 -0.006 0.000 0.205 130 Q C 2.404 178.499 176.000 0.160 0.000 0.970 130 Q CA 1.683 57.612 55.803 0.210 0.000 0.876 130 Q CB -0.484 28.488 28.738 0.390 0.000 0.935 130 Q HN 0.642 nan 8.270 nan 0.000 0.455 131 S N 0.028 115.645 115.700 -0.139 0.000 2.442 131 S HA -0.099 4.368 4.470 -0.006 0.000 0.236 131 S C 1.500 175.962 174.600 -0.229 0.000 1.007 131 S CA 0.871 58.724 58.200 -0.578 0.000 0.965 131 S CB 0.140 62.967 63.200 -0.623 0.000 0.773 131 S HN 0.231 nan 8.310 nan 0.000 0.504 132 E N 0.842 120.996 120.200 -0.077 0.000 2.228 132 E HA 0.184 4.530 4.350 -0.006 0.000 0.197 132 E C 2.183 178.821 176.600 0.065 0.000 0.909 132 E CA 0.153 56.548 56.400 -0.008 0.000 0.911 132 E CB -0.309 29.387 29.700 -0.006 0.000 0.887 132 E HN 0.544 nan 8.360 nan 0.000 0.481 133 R N 1.104 121.642 120.500 0.064 0.000 2.075 133 R HA 0.011 4.347 4.340 -0.006 0.000 0.232 133 R C 2.124 178.509 176.300 0.141 0.000 1.126 133 R CA 1.387 57.533 56.100 0.078 0.000 0.963 133 R CB -0.085 30.247 30.300 0.053 0.000 0.858 133 R HN 0.086 nan 8.270 nan 0.000 0.435 134 A N -0.143 122.780 122.820 0.173 0.000 2.014 134 A HA -0.083 4.234 4.320 -0.006 0.000 0.218 134 A C 1.840 179.550 177.584 0.209 0.000 1.163 134 A CA 1.587 53.752 52.037 0.213 0.000 0.652 134 A CB -0.381 18.789 19.000 0.284 0.000 0.808 134 A HN 0.573 nan 8.150 nan 0.000 0.449 135 T N -4.197 110.464 114.554 0.178 0.000 3.122 135 T HA 0.199 4.546 4.350 -0.006 0.000 0.250 135 T C 0.308 175.084 174.700 0.126 0.000 1.067 135 T CA -0.402 61.777 62.100 0.132 0.000 0.966 135 T CB -0.650 68.253 68.868 0.058 0.000 1.002 135 T HN 0.300 nan 8.240 nan 0.000 0.542 136 Y N 3.703 124.035 120.300 0.054 0.000 2.511 136 Y HA 0.324 4.870 4.550 -0.006 0.000 0.332 136 Y C 0.206 176.158 175.900 0.087 0.000 1.177 136 Y CA -0.656 57.481 58.100 0.062 0.000 1.422 136 Y CB 0.461 38.961 38.460 0.066 0.000 1.271 136 Y HN 0.503 nan 8.280 nan 0.000 0.550 137 E N 5.472 125.300 120.200 -0.619 0.000 2.343 137 E HA 0.286 4.632 4.350 -0.006 0.000 0.278 137 E C -2.128 174.161 176.600 -0.518 0.000 0.910 137 E CA -0.885 55.238 56.400 -0.462 0.000 0.757 137 E CB 1.447 31.047 29.700 -0.166 0.000 1.218 137 E HN 0.566 nan 8.360 nan 0.000 0.435 138 F N 3.734 123.471 119.950 -0.356 0.000 2.319 138 F HA 0.260 4.784 4.527 -0.005 0.000 0.356 138 F C -0.424 175.423 175.800 0.077 0.000 1.100 138 F CA -0.717 57.255 58.000 -0.048 0.000 1.220 138 F CB 0.744 39.786 39.000 0.070 0.000 1.506 138 F HN 0.522 nan 8.300 nan 0.000 0.512 139 D N 0.323 120.614 120.400 -0.182 0.000 2.501 139 D HA 0.029 4.666 4.640 -0.006 0.000 0.226 139 D C 0.920 177.033 176.300 -0.312 0.000 1.198 139 D CA 0.013 53.908 54.000 -0.175 0.000 0.830 139 D CB -0.732 39.971 40.800 -0.161 0.000 1.014 139 D HN 0.464 nan 8.370 nan 0.000 0.496 140 H N -0.531 118.216 119.070 -0.539 0.000 2.491 140 H HA 0.019 4.572 4.556 -0.006 0.000 0.290 140 H C 0.366 175.354 175.328 -0.566 0.000 1.050 140 H CA 1.196 56.882 56.048 -0.605 0.000 1.309 140 H CB -0.111 29.123 29.762 -0.879 0.000 1.392 140 H HN 0.238 nan 8.280 nan 0.000 0.554 141 Y N 0.143 120.395 120.300 -0.081 0.000 2.507 141 Y HA 0.192 4.739 4.550 -0.005 0.000 0.254 141 Y C 0.345 176.235 175.900 -0.016 0.000 1.171 141 Y CA -0.373 57.718 58.100 -0.015 0.000 1.238 141 Y CB 0.551 39.039 38.460 0.048 0.000 1.148 141 Y HN -0.128 nan 8.280 nan 0.000 0.525 142 K N 0.104 120.532 120.400 0.046 0.000 2.205 142 K HA 0.238 4.555 4.320 -0.006 0.000 0.279 142 K C 0.800 177.388 176.600 -0.020 0.000 1.027 142 K CA -0.028 56.271 56.287 0.020 0.000 0.932 142 K CB 1.881 34.379 32.500 -0.003 0.000 1.032 142 K HN 0.026 nan 8.250 nan 0.000 0.466 143 S N 0.808 116.505 115.700 -0.005 0.000 2.406 143 S HA -0.098 4.368 4.470 -0.006 0.000 0.228 143 S C 1.197 175.778 174.600 -0.030 0.000 1.020 143 S CA 0.992 59.181 58.200 -0.019 0.000 0.965 143 S CB 0.066 63.262 63.200 -0.006 0.000 0.798 143 S HN 0.713 nan 8.310 nan 0.000 0.488 144 S N 2.291 117.976 115.700 -0.025 0.000 2.704 144 S HA 0.233 4.700 4.470 -0.006 0.000 0.241 144 S C -0.146 174.431 174.600 -0.040 0.000 1.264 144 S CA -0.880 57.303 58.200 -0.029 0.000 1.236 144 S CB -0.675 62.514 63.200 -0.019 0.000 0.928 144 S HN 0.461 nan 8.310 nan 0.000 0.492 145 K N 1.685 122.048 120.400 -0.061 0.000 2.297 145 K HA 0.298 4.615 4.320 -0.006 0.000 0.286 145 K C 0.005 176.565 176.600 -0.066 0.000 1.053 145 K CA -0.804 55.434 56.287 -0.083 0.000 0.940 145 K CB 0.709 33.122 32.500 -0.144 0.000 1.019 145 K HN 0.415 nan 8.250 nan 0.000 0.475 146 K N 1.708 122.082 120.400 -0.043 0.000 2.237 146 K HA 0.300 4.617 4.320 -0.006 0.000 0.270 146 K C -0.280 176.323 176.600 0.004 0.000 1.015 146 K CA -0.679 55.602 56.287 -0.010 0.000 0.949 146 K CB 0.893 33.410 32.500 0.028 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.658 126.496 122.820 0.031 0.000 2.488 147 A HA 0.217 4.533 4.320 -0.006 0.000 0.249 147 A C -1.792 175.869 177.584 0.129 0.000 1.083 147 A CA -1.235 50.829 52.037 0.046 0.000 0.768 147 A CB -0.646 18.381 19.000 0.044 0.000 1.017 147 A HN 0.702 nan 8.150 nan 0.000 0.496 148 P HA 0.396 nan 4.420 nan 0.000 0.271 148 P C -0.927 176.437 177.300 0.108 0.000 1.216 148 P CA 0.249 63.365 63.100 0.026 0.000 0.771 148 P CB 0.321 31.980 31.700 -0.068 0.000 0.864 149 F N 0.098 120.009 119.950 -0.066 0.000 2.577 149 F HA 0.654 5.178 4.527 -0.006 0.000 0.318 149 F C -0.526 175.204 175.800 -0.116 0.000 1.065 149 F CA -1.421 56.520 58.000 -0.099 0.000 0.929 149 F CB 1.578 40.474 39.000 -0.174 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.929 122.320 120.400 -0.015 0.000 2.183 150 K HA 0.380 4.697 4.320 -0.006 0.000 0.274 150 K C -0.888 175.695 176.600 -0.028 0.000 1.009 150 K CA -0.501 55.726 56.287 -0.101 0.000 0.888 150 K CB 1.796 34.264 32.500 -0.054 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.182 117.665 114.554 -0.120 0.000 2.743 151 T HA 0.213 4.559 4.350 -0.006 0.000 0.292 151 T C -0.014 174.615 174.700 -0.118 0.000 0.972 151 T CA -0.736 61.327 62.100 -0.062 0.000 0.967 151 T CB 0.233 69.063 68.868 -0.064 0.000 0.926 151 T HN 0.244 nan 8.240 nan 0.000 0.459 152 N N 4.128 122.781 118.700 -0.078 0.000 2.401 152 N HA 0.207 4.944 4.740 -0.006 0.000 0.255 152 N C -0.665 174.779 175.510 -0.110 0.000 1.110 152 N CA -0.174 52.820 53.050 -0.093 0.000 0.949 152 N CB 0.878 39.333 38.487 -0.054 0.000 1.110 152 N HN 0.528 nan 8.380 nan 0.000 0.490 153 L N 2.805 123.921 121.223 -0.178 0.000 2.259 153 L HA 0.262 4.599 4.340 -0.006 0.000 0.288 153 L C 0.435 177.291 176.870 -0.023 0.000 1.051 153 L CA -0.439 54.314 54.840 -0.145 0.000 0.824 153 L CB 0.497 42.338 42.059 -0.363 0.000 1.206 153 L HN 0.244 nan 8.230 nan 0.000 0.429 154 N N 5.973 124.703 118.700 0.050 0.000 2.521 154 N HA 0.259 4.995 4.740 -0.006 0.000 0.236 154 N C -0.584 175.078 175.510 0.253 0.000 1.067 154 N CA -0.279 52.868 53.050 0.161 0.000 0.939 154 N CB 1.067 39.672 38.487 0.195 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.290 124.640 121.223 0.212 0.000 2.367 155 L HA 0.355 4.692 4.340 -0.006 0.000 0.275 155 L C 0.417 177.407 176.870 0.201 0.000 1.129 155 L CA -0.002 54.967 54.840 0.215 0.000 0.839 155 L CB 0.460 42.640 42.059 0.201 0.000 1.133 155 L HN 0.283 nan 8.230 nan 0.000 0.453 156 I N 2.862 123.550 120.570 0.197 0.000 2.382 156 I HA 0.294 4.460 4.170 -0.006 0.000 0.286 156 I C -0.078 176.113 176.117 0.124 0.000 1.002 156 I CA 0.079 61.468 61.300 0.149 0.000 1.135 156 I CB 1.813 39.901 38.000 0.147 0.000 1.288 156 I HN 0.538 nan 8.210 nan 0.000 0.448 157 S N 3.895 119.650 115.700 0.092 0.000 2.547 157 S HA 0.295 4.761 4.470 -0.006 0.000 0.281 157 S C 0.445 175.071 174.600 0.044 0.000 1.118 157 S CA -0.535 57.711 58.200 0.077 0.000 0.947 157 S CB 1.948 65.201 63.200 0.088 0.000 1.053 157 S HN 0.746 nan 8.310 nan 0.000 0.482 158 E N 1.712 121.930 120.200 0.030 0.000 2.216 158 E HA 0.049 4.396 4.350 -0.006 0.000 0.192 158 E C 0.025 176.637 176.600 0.020 0.000 0.988 158 E CA 0.643 57.048 56.400 0.009 0.000 0.834 158 E CB 0.275 29.974 29.700 -0.001 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.533 116.252 115.700 0.031 0.000 2.440 159 S HA 0.370 4.837 4.470 -0.006 0.000 0.142 159 S C -0.875 173.750 174.600 0.040 0.000 1.578 159 S CA -0.916 57.303 58.200 0.032 0.000 1.260 159 S CB 0.744 63.959 63.200 0.025 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.383 123.633 121.223 0.046 0.000 2.513 160 L HA 0.601 4.938 4.340 -0.006 0.000 0.261 160 L C -1.212 175.690 176.870 0.053 0.000 0.945 160 L CA -0.595 54.277 54.840 0.053 0.000 0.848 160 L CB 2.011 44.108 42.059 0.063 0.000 1.334 160 L HN 0.535 nan 8.230 nan 0.000 0.407 161 I N 1.661 122.263 120.570 0.053 0.000 4.578 161 I HA 0.192 4.359 4.170 -0.006 0.000 0.312 161 I C 0.406 176.550 176.117 0.045 0.000 1.224 161 I CA 0.108 61.436 61.300 0.047 0.000 1.318 161 I CB 0.504 38.529 38.000 0.041 0.000 1.388 161 I HN 0.520 nan 8.210 nan 0.000 0.461 162 E N 1.986 122.222 120.200 0.059 0.000 2.180 162 E HA 0.253 4.599 4.350 -0.006 0.000 0.283 162 E C 0.385 177.007 176.600 0.038 0.000 1.061 162 E CA -0.009 56.423 56.400 0.053 0.000 0.861 162 E CB 1.076 30.835 29.700 0.097 0.000 1.056 162 E HN 0.273 nan 8.360 nan 0.000 0.407 163 L N 2.912 124.117 121.223 -0.031 0.000 2.640 163 L HA 0.015 4.351 4.340 -0.006 0.000 0.230 163 L C 0.890 177.615 176.870 -0.241 0.000 1.123 163 L CA -0.006 54.745 54.840 -0.148 0.000 0.900 163 L CB 0.260 42.209 42.059 -0.183 0.000 1.146 163 L HN 0.489 nan 8.230 nan 0.000 0.484 164 D N 0.250 120.554 120.400 -0.160 0.000 2.219 164 D HA -0.154 4.482 4.640 -0.006 0.000 0.205 164 D C 1.868 178.003 176.300 -0.275 0.000 0.970 164 D CA 1.393 55.267 54.000 -0.210 0.000 0.851 164 D CB 0.044 40.670 40.800 -0.290 0.000 0.943 164 D HN 0.232 nan 8.370 nan 0.000 0.488 165 F N 0.604 120.476 119.950 -0.129 0.000 2.293 165 F HA 0.023 4.546 4.527 -0.006 0.000 0.300 165 F C 2.302 177.979 175.800 -0.206 0.000 1.086 165 F CA 0.391 58.315 58.000 -0.128 0.000 1.375 165 F CB -0.292 38.648 39.000 -0.099 0.000 1.045 165 F HN -0.050 nan 8.300 nan 0.000 0.516 166 I N -1.116 119.340 120.570 -0.191 0.000 2.277 166 I HA -0.239 3.928 4.170 -0.006 0.000 0.243 166 I C 2.358 178.257 176.117 -0.364 0.000 1.094 166 I CA 0.887 61.923 61.300 -0.441 0.000 1.393 166 I CB -0.567 36.934 38.000 -0.833 0.000 1.078 166 I HN 0.093 nan 8.210 nan 0.000 0.417 167 H N 0.541 119.464 119.070 -0.244 0.000 2.456 167 H HA -0.173 4.379 4.556 -0.006 0.000 0.296 167 H C 2.008 177.257 175.328 -0.131 0.000 1.079 167 H CA 1.319 57.261 56.048 -0.176 0.000 1.322 167 H CB -0.236 29.445 29.762 -0.136 0.000 1.388 167 H HN 0.464 nan 8.280 nan 0.000 0.538 168 E N 0.180 120.372 120.200 -0.013 0.000 2.072 168 E HA -0.089 4.258 4.350 -0.006 0.000 0.191 168 E C 2.466 179.054 176.600 -0.020 0.000 0.985 168 E CA 0.809 57.195 56.400 -0.023 0.000 0.801 168 E CB -0.115 29.566 29.700 -0.032 0.000 0.750 168 E HN 0.460 nan 8.360 nan 0.000 0.452 169 G N 1.040 109.815 108.800 -0.042 0.000 2.408 169 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.217 169 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.217 169 G C 1.564 176.433 174.900 -0.053 0.000 1.150 169 G CA 0.677 45.749 45.100 -0.047 0.000 0.776 169 G HN 0.223 nan 8.290 nan 0.000 0.542 170 I N 1.864 122.392 120.570 -0.069 0.000 2.179 170 I HA -0.226 3.940 4.170 -0.006 0.000 0.242 170 I C 3.178 179.284 176.117 -0.018 0.000 1.088 170 I CA 1.630 62.905 61.300 -0.041 0.000 1.357 170 I CB -0.204 37.792 38.000 -0.008 0.000 1.051 170 I HN 0.328 nan 8.210 nan 0.000 0.409 171 S N 0.837 116.529 115.700 -0.014 0.000 2.402 171 S HA -0.093 4.374 4.470 -0.006 0.000 0.229 171 S C 1.963 176.556 174.600 -0.011 0.000 1.021 171 S CA 0.814 59.007 58.200 -0.011 0.000 0.974 171 S CB -0.742 62.449 63.200 -0.015 0.000 0.800 171 S HN 0.402 nan 8.310 nan 0.000 0.484 172 I N 2.243 122.805 120.570 -0.013 0.000 2.202 172 I HA -0.028 4.139 4.170 -0.006 0.000 0.242 172 I C 2.949 179.055 176.117 -0.017 0.000 1.091 172 I CA 1.141 62.432 61.300 -0.014 0.000 1.368 172 I CB -1.037 36.959 38.000 -0.007 0.000 1.058 172 I HN 0.470 nan 8.210 nan 0.000 0.410 173 G N -0.068 108.723 108.800 -0.015 0.000 2.440 173 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.218 173 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.218 173 G C 1.579 176.468 174.900 -0.019 0.000 1.154 173 G CA 0.457 45.548 45.100 -0.015 0.000 0.767 173 G HN 0.401 nan 8.290 nan 0.000 0.552 174 Q N 0.231 120.025 119.800 -0.010 0.000 2.224 174 Q HA -0.022 4.315 4.340 -0.006 0.000 0.203 174 Q C 2.925 178.917 176.000 -0.012 0.000 0.970 174 Q CA 1.151 56.953 55.803 -0.002 0.000 0.865 174 Q CB 0.002 28.744 28.738 0.006 0.000 0.922 174 Q HN 0.459 nan 8.270 nan 0.000 0.445 175 S N 0.674 116.365 115.700 -0.014 0.000 2.387 175 S HA -0.063 4.404 4.470 -0.006 0.000 0.226 175 S C 1.891 176.467 174.600 -0.041 0.000 1.026 175 S CA 0.729 58.920 58.200 -0.014 0.000 0.972 175 S CB -0.061 63.135 63.200 -0.006 0.000 0.814 175 S HN 0.295 nan 8.310 nan 0.000 0.477 176 I N 2.221 122.755 120.570 -0.061 0.000 2.226 176 I HA -0.183 3.983 4.170 -0.006 0.000 0.245 176 I C 1.915 177.933 176.117 -0.166 0.000 1.100 176 I CA 0.888 62.129 61.300 -0.099 0.000 1.374 176 I CB -0.416 37.528 38.000 -0.094 0.000 1.057 176 I HN 0.205 nan 8.210 nan 0.000 0.413 177 N N 0.720 119.319 118.700 -0.169 0.000 2.244 177 N HA -0.149 4.588 4.740 -0.006 0.000 0.183 177 N C 1.739 177.172 175.510 -0.128 0.000 1.016 177 N CA 0.946 53.847 53.050 -0.247 0.000 0.866 177 N CB -0.382 38.090 38.487 -0.025 0.000 0.980 177 N HN 0.227 nan 8.380 nan 0.000 0.430 178 L N 0.858 122.027 121.223 -0.090 0.000 2.046 178 L HA -0.001 4.336 4.340 -0.006 0.000 0.208 178 L C 2.016 178.846 176.870 -0.067 0.000 1.077 178 L CA 1.480 56.242 54.840 -0.130 0.000 0.747 178 L CB -0.810 41.166 42.059 -0.138 0.000 0.896 178 L HN 0.118 nan 8.230 nan 0.000 0.432 179 A N -0.398 122.430 122.820 0.014 0.000 1.902 179 A HA -0.217 4.100 4.320 -0.006 0.000 0.217 179 A C 2.424 180.030 177.584 0.037 0.000 1.181 179 A CA 1.780 53.879 52.037 0.103 0.000 0.623 179 A CB -0.561 18.454 19.000 0.026 0.000 0.818 179 A HN 0.495 nan 8.150 nan 0.000 0.443 180 R N -0.434 119.997 120.500 -0.116 0.000 2.091 180 R HA -0.134 4.203 4.340 -0.006 0.000 0.238 180 R C 1.646 177.916 176.300 -0.050 0.000 1.136 180 R CA 1.505 57.495 56.100 -0.183 0.000 0.959 180 R CB -0.368 29.572 30.300 -0.601 0.000 0.856 180 R HN 0.470 nan 8.270 nan 0.000 0.437 181 D N -0.075 120.323 120.400 -0.003 0.000 2.117 181 D HA -0.148 4.489 4.640 -0.006 0.000 0.197 181 D C 1.651 177.899 176.300 -0.086 0.000 0.987 181 D CA 1.213 55.232 54.000 0.033 0.000 0.829 181 D CB -0.173 40.597 40.800 -0.050 0.000 0.961 181 D HN 0.073 nan 8.370 nan 0.000 0.460 182 F N 1.207 121.163 119.950 0.010 0.000 2.171 182 F HA -0.103 4.421 4.527 -0.006 0.000 0.300 182 F C 2.715 178.443 175.800 -0.120 0.000 1.090 182 F CA 0.735 58.715 58.000 -0.033 0.000 1.293 182 F CB -0.646 38.371 39.000 0.028 0.000 1.013 182 F HN -0.130 nan 8.300 nan 0.000 0.486 183 S N -0.231 115.535 115.700 0.109 0.000 2.368 183 S HA -0.141 4.325 4.470 -0.006 0.000 0.224 183 S C 1.791 176.459 174.600 0.114 0.000 1.029 183 S CA 1.040 59.317 58.200 0.130 0.000 0.988 183 S CB -0.342 62.955 63.200 0.161 0.000 0.838 183 S HN 0.348 nan 8.310 nan 0.000 0.462 184 N N 0.697 119.337 118.700 -0.099 0.000 2.459 184 N HA 0.115 4.851 4.740 -0.006 0.000 0.181 184 N C 0.383 175.581 175.510 -0.521 0.000 1.046 184 N CA 0.228 53.034 53.050 -0.407 0.000 0.904 184 N CB -0.341 37.489 38.487 -1.095 0.000 0.964 184 N HN 0.333 nan 8.380 nan 0.000 0.444 185 M N 1.879 121.307 119.600 -0.287 0.000 2.260 185 M HA 0.069 4.546 4.480 -0.006 0.000 0.348 185 M C -2.265 173.967 176.300 -0.114 0.000 1.342 185 M CA -1.278 54.004 55.300 -0.031 0.000 1.040 185 M CB 0.548 33.197 32.600 0.080 0.000 1.810 185 M HN -0.140 nan 8.290 nan 0.000 0.453 186 P HA 0.091 nan 4.420 nan 0.000 0.268 186 P C -2.216 174.990 177.300 -0.155 0.000 1.205 186 P CA -0.947 62.030 63.100 -0.205 0.000 0.771 186 P CB 0.021 31.533 31.700 -0.313 0.000 0.858 187 P HA -0.160 nan 4.420 nan 0.000 0.223 187 P C 0.745 177.940 177.300 -0.176 0.000 1.151 187 P CA 1.392 64.407 63.100 -0.142 0.000 0.787 187 P CB -0.156 31.456 31.700 -0.146 0.000 0.788 188 N N -0.072 118.517 118.700 -0.184 0.000 2.494 188 N HA -0.033 4.704 4.740 -0.006 0.000 0.182 188 N C 1.293 176.726 175.510 -0.129 0.000 1.076 188 N CA 0.603 53.560 53.050 -0.155 0.000 0.908 188 N CB -0.898 37.512 38.487 -0.129 0.000 0.967 188 N HN 0.086 nan 8.380 nan 0.000 0.449 189 V N 0.221 120.074 119.914 -0.101 0.000 2.627 189 V HA 0.163 4.279 4.120 -0.006 0.000 0.239 189 V C 0.821 176.896 176.094 -0.031 0.000 1.077 189 V CA 0.089 62.370 62.300 -0.032 0.000 1.103 189 V CB -0.150 31.706 31.823 0.055 0.000 0.802 189 V HN 0.142 nan 8.190 nan 0.000 0.482 190 L N 2.859 124.062 121.223 -0.032 0.000 2.328 190 L HA 0.379 4.716 4.340 -0.006 0.000 0.280 190 L C 0.499 177.322 176.870 -0.079 0.000 1.111 190 L CA 0.359 55.191 54.840 -0.013 0.000 0.909 190 L CB 0.141 42.199 42.059 -0.001 0.000 1.277 190 L HN 0.473 nan 8.230 nan 0.000 0.433 191 T N 1.286 115.781 114.554 -0.098 0.000 2.912 191 T HA 0.490 4.837 4.350 -0.006 0.000 0.280 191 T C -1.827 172.883 174.700 0.016 0.000 0.989 191 T CA -1.864 60.157 62.100 -0.132 0.000 0.995 191 T CB 1.222 69.866 68.868 -0.374 0.000 1.077 191 T HN 0.230 nan 8.240 nan 0.000 0.531 192 P HA -0.165 nan 4.420 nan 0.000 0.216 192 P C 1.722 179.086 177.300 0.108 0.000 1.153 192 P CA 1.193 64.363 63.100 0.117 0.000 0.858 192 P CB 0.054 31.798 31.700 0.074 0.000 0.789 193 Q N -0.452 119.387 119.800 0.065 0.000 2.020 193 Q HA -0.158 4.179 4.340 -0.006 0.000 0.202 193 Q C 2.013 178.051 176.000 0.064 0.000 0.982 193 Q CA 2.772 58.607 55.803 0.053 0.000 0.838 193 Q CB -0.678 28.092 28.738 0.052 0.000 0.899 193 Q HN 0.282 nan 8.270 nan 0.000 0.423 194 T N -1.277 113.320 114.554 0.071 0.000 2.867 194 T HA -0.137 4.209 4.350 -0.006 0.000 0.268 194 T C 1.615 176.424 174.700 0.183 0.000 1.057 194 T CA 0.898 63.058 62.100 0.099 0.000 1.136 194 T CB -0.511 68.402 68.868 0.075 0.000 0.874 194 T HN 0.305 nan 8.240 nan 0.000 0.466 195 F N 3.015 122.964 119.950 -0.003 0.000 2.102 195 F HA 0.214 4.738 4.527 -0.006 0.000 0.298 195 F C 2.628 178.383 175.800 -0.074 0.000 1.105 195 F CA 0.398 58.368 58.000 -0.050 0.000 1.239 195 F CB -1.173 37.767 39.000 -0.100 0.000 0.991 195 F HN 0.286 nan 8.300 nan 0.000 0.474 196 A N 0.058 122.810 122.820 -0.113 0.000 1.877 196 A HA -0.206 4.111 4.320 -0.006 0.000 0.216 196 A C 2.164 179.696 177.584 -0.086 0.000 1.186 196 A CA 1.821 53.745 52.037 -0.188 0.000 0.620 196 A CB -0.946 18.000 19.000 -0.091 0.000 0.822 196 A HN 0.525 nan 8.150 nan 0.000 0.443 197 E N -0.289 119.911 120.200 -0.001 0.000 2.110 197 E HA -0.199 4.147 4.350 -0.006 0.000 0.193 197 E C 1.474 178.113 176.600 0.066 0.000 0.988 197 E CA 1.236 57.658 56.400 0.037 0.000 0.804 197 E CB -0.193 29.539 29.700 0.054 0.000 0.745 197 E HN 0.533 nan 8.360 nan 0.000 0.458 198 D N 0.388 120.852 120.400 0.106 0.000 2.144 198 D HA -0.104 4.532 4.640 -0.006 0.000 0.200 198 D C 1.864 178.269 176.300 0.174 0.000 0.978 198 D CA 0.771 54.890 54.000 0.197 0.000 0.833 198 D CB -0.072 40.981 40.800 0.422 0.000 0.961 198 D HN 0.177 nan 8.370 nan 0.000 0.470 199 I N 0.042 120.626 120.570 0.023 0.000 2.252 199 I HA -0.207 3.959 4.170 -0.006 0.000 0.245 199 I C 2.316 178.533 176.117 0.166 0.000 1.102 199 I CA 0.469 61.786 61.300 0.028 0.000 1.385 199 I CB -0.114 37.776 38.000 -0.182 0.000 1.064 199 I HN -0.108 nan 8.210 nan 0.000 0.414 200 V N 1.304 121.278 119.914 0.100 0.000 2.255 200 V HA -0.297 3.819 4.120 -0.006 0.000 0.247 200 V C 2.174 178.341 176.094 0.120 0.000 1.051 200 V CA 2.071 64.441 62.300 0.116 0.000 1.018 200 V CB -0.822 31.039 31.823 0.063 0.000 0.641 200 V HN 0.461 nan 8.190 nan 0.000 0.445 201 N N -0.575 118.182 118.700 0.096 0.000 2.223 201 N HA -0.182 4.554 4.740 -0.006 0.000 0.185 201 N C 1.809 177.351 175.510 0.054 0.000 1.016 201 N CA 1.715 54.809 53.050 0.073 0.000 0.863 201 N CB -0.492 38.037 38.487 0.069 0.000 0.983 201 N HN 0.729 nan 8.380 nan 0.000 0.429 202 H N -0.470 118.568 119.070 -0.054 0.000 2.357 202 H HA 0.020 4.572 4.556 -0.006 0.000 0.301 202 H C 0.814 175.989 175.328 -0.255 0.000 1.082 202 H CA 1.508 57.432 56.048 -0.206 0.000 1.342 202 H CB -0.165 29.388 29.762 -0.349 0.000 1.389 202 H HN 0.065 nan 8.280 nan 0.000 0.511 203 F N 0.448 120.410 119.950 0.019 0.000 2.692 203 F HA 0.228 4.751 4.527 -0.006 0.000 0.303 203 F C 2.074 177.854 175.800 -0.033 0.000 1.114 203 F CA 0.030 58.007 58.000 -0.038 0.000 1.361 203 F CB -0.052 38.975 39.000 0.046 0.000 1.063 203 F HN 0.110 nan 8.300 nan 0.000 0.550 204 K N 0.558 121.016 120.400 0.096 0.000 2.032 204 K HA -0.155 4.161 4.320 -0.006 0.000 0.209 204 K C 0.983 177.612 176.600 0.048 0.000 1.048 204 K CA 1.485 57.813 56.287 0.069 0.000 0.927 204 K CB 0.008 32.530 32.500 0.037 0.000 0.712 204 K HN 0.109 nan 8.250 nan 0.000 0.441 205 N N 0.926 119.638 118.700 0.020 0.000 2.279 205 N HA 0.005 4.741 4.740 -0.006 0.000 0.226 205 N C -0.408 175.116 175.510 0.024 0.000 1.126 205 N CA 0.255 53.313 53.050 0.013 0.000 0.846 205 N CB 0.979 39.461 38.487 -0.009 0.000 1.050 205 N HN 0.352 nan 8.380 nan 0.000 0.502 206 T N -3.509 111.083 114.554 0.062 0.000 2.870 206 T HA 0.321 4.667 4.350 -0.006 0.000 0.277 206 T C 1.086 175.838 174.700 0.087 0.000 1.000 206 T CA -0.637 61.515 62.100 0.086 0.000 0.982 206 T CB 2.139 71.105 68.868 0.163 0.000 1.249 206 T HN -0.197 nan 8.240 nan 0.000 0.589 207 K N -0.384 120.076 120.400 0.100 0.000 2.439 207 K HA 0.158 4.475 4.320 -0.006 0.000 0.197 207 K C 0.111 176.767 176.600 0.095 0.000 1.041 207 K CA 0.153 56.499 56.287 0.099 0.000 0.970 207 K CB -0.152 32.437 32.500 0.148 0.000 0.773 207 K HN 0.450 nan 8.250 nan 0.000 0.479 208 V N 3.510 123.465 119.914 0.068 0.000 2.455 208 V HA 0.079 4.195 4.120 -0.006 0.000 0.273 208 V C 0.003 176.055 176.094 -0.070 0.000 1.045 208 V CA -0.342 61.910 62.300 -0.080 0.000 0.976 208 V CB 1.142 32.668 31.823 -0.494 0.000 0.993 208 V HN 0.087 nan 8.190 nan 0.000 0.475 209 K N 4.008 124.368 120.400 -0.066 0.000 2.143 209 K HA 0.631 4.947 4.320 -0.006 0.000 0.272 209 K C -0.802 175.769 176.600 -0.048 0.000 1.001 209 K CA -0.474 55.797 56.287 -0.027 0.000 0.915 209 K CB 2.151 34.647 32.500 -0.007 0.000 1.047 209 K HN 0.410 nan 8.250 nan 0.000 0.458 210 V N 1.958 121.874 119.914 0.003 0.000 2.531 210 V HA 0.173 4.290 4.120 -0.006 0.000 0.301 210 V C -0.750 175.358 176.094 0.023 0.000 1.034 210 V CA -0.925 61.381 62.300 0.010 0.000 0.865 210 V CB 1.886 33.747 31.823 0.063 0.000 0.995 210 V HN 0.723 nan 8.190 nan 0.000 0.424 211 D N 3.228 123.640 120.400 0.021 0.000 2.375 211 D HA 0.625 5.262 4.640 -0.006 0.000 0.247 211 D C -1.070 175.231 176.300 0.003 0.000 1.061 211 D CA -0.236 53.782 54.000 0.030 0.000 0.834 211 D CB 2.090 42.930 40.800 0.067 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.299 124.208 119.914 -0.008 0.000 2.417 212 V HA 0.352 4.469 4.120 -0.006 0.000 0.291 212 V C -0.054 176.013 176.094 -0.045 0.000 1.024 212 V CA -0.841 61.438 62.300 -0.036 0.000 0.861 212 V CB 1.543 33.349 31.823 -0.029 0.000 0.985 212 V HN 0.491 nan 8.190 nan 0.000 0.436 213 K N 4.087 124.430 120.400 -0.095 0.000 2.292 213 K HA 0.323 4.639 4.320 -0.006 0.000 0.270 213 K C -0.167 176.374 176.600 -0.098 0.000 1.062 213 K CA -0.619 55.593 56.287 -0.123 0.000 0.916 213 K CB 0.546 32.890 32.500 -0.261 0.000 1.166 213 K HN 0.903 nan 8.250 nan 0.000 0.458 214 D N 2.064 122.441 120.400 -0.038 0.000 2.414 214 D HA -0.139 4.498 4.640 -0.006 0.000 0.251 214 D C 1.023 177.352 176.300 0.049 0.000 1.252 214 D CA -0.129 53.880 54.000 0.016 0.000 0.999 214 D CB 0.279 41.102 40.800 0.038 0.000 1.093 214 D HN 0.428 nan 8.370 nan 0.000 0.515 215 Y N 0.205 120.483 120.300 -0.037 0.000 2.128 215 Y HA -0.205 4.342 4.550 -0.006 0.000 0.284 215 Y C 1.554 177.446 175.900 -0.014 0.000 1.154 215 Y CA 2.245 60.327 58.100 -0.029 0.000 1.149 215 Y CB -0.487 37.967 38.460 -0.010 0.000 0.976 215 Y HN 0.401 nan 8.280 nan 0.000 0.505 216 D N -1.363 118.991 120.400 -0.077 0.000 2.144 216 D HA -0.133 4.504 4.640 -0.006 0.000 0.200 216 D C 2.089 178.327 176.300 -0.104 0.000 0.978 216 D CA 1.958 55.872 54.000 -0.143 0.000 0.833 216 D CB -0.204 40.572 40.800 -0.041 0.000 0.961 216 D HN 0.342 nan 8.370 nan 0.000 0.470 217 T N 0.239 114.759 114.554 -0.057 0.000 2.904 217 T HA -0.013 4.333 4.350 -0.006 0.000 0.267 217 T C 2.061 176.745 174.700 -0.026 0.000 1.059 217 T CA 0.407 62.489 62.100 -0.030 0.000 1.137 217 T CB -0.123 68.732 68.868 -0.023 0.000 0.879 217 T HN 0.111 nan 8.240 nan 0.000 0.467 218 L N 1.409 122.579 121.223 -0.088 0.000 1.994 218 L HA -0.112 4.225 4.340 -0.006 0.000 0.208 218 L C 2.906 179.818 176.870 0.071 0.000 1.071 218 L CA 1.332 56.130 54.840 -0.072 0.000 0.745 218 L CB -0.899 41.083 42.059 -0.129 0.000 0.892 218 L HN 0.247 nan 8.230 nan 0.000 0.431 219 V N -2.741 117.114 119.914 -0.099 0.000 2.358 219 V HA -0.207 3.910 4.120 -0.006 0.000 0.246 219 V C 2.595 178.682 176.094 -0.011 0.000 1.047 219 V CA 1.902 64.148 62.300 -0.090 0.000 1.035 219 V CB -1.099 30.570 31.823 -0.257 0.000 0.658 219 V HN 0.558 nan 8.190 nan 0.000 0.452 220 S N 0.434 116.124 115.700 -0.016 0.000 2.383 220 S HA -0.164 4.303 4.470 -0.006 0.000 0.227 220 S C 1.811 176.442 174.600 0.052 0.000 1.026 220 S CA 1.518 59.725 58.200 0.011 0.000 0.981 220 S CB -0.725 62.476 63.200 0.002 0.000 0.818 220 S HN 0.762 nan 8.310 nan 0.000 0.472 221 E N 1.017 121.283 120.200 0.110 0.000 2.511 221 E HA 0.223 4.570 4.350 -0.006 0.000 0.196 221 E C 0.991 177.641 176.600 0.083 0.000 1.066 221 E CA 0.195 56.685 56.400 0.150 0.000 0.871 221 E CB -0.221 29.651 29.700 0.286 0.000 0.863 221 E HN 0.757 nan 8.360 nan 0.000 0.520 222 G N 1.285 110.134 108.800 0.081 0.000 2.142 222 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.225 222 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.225 222 G C -0.047 174.815 174.900 -0.064 0.000 1.015 222 G CA -0.472 44.626 45.100 -0.003 0.000 0.716 222 G HN 0.225 nan 8.290 nan 0.000 0.508 223 F N 2.126 122.070 119.950 -0.009 0.000 2.651 223 F HA 0.398 4.921 4.527 -0.006 0.000 0.369 223 F C 2.020 177.805 175.800 -0.024 0.000 1.187 223 F CA 0.589 58.581 58.000 -0.014 0.000 1.335 223 F CB 0.194 39.175 39.000 -0.032 0.000 1.707 223 F HN 0.158 nan 8.300 nan 0.000 0.637 224 G N 0.723 109.565 108.800 0.070 0.000 2.440 224 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.218 224 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.218 224 G C 1.651 176.533 174.900 -0.030 0.000 1.154 224 G CA 0.565 45.693 45.100 0.047 0.000 0.767 224 G HN 0.485 nan 8.290 nan 0.000 0.552 225 L N -0.488 120.732 121.223 -0.005 0.000 2.072 225 L HA 0.055 4.392 4.340 -0.006 0.000 0.205 225 L C 2.659 179.495 176.870 -0.057 0.000 1.079 225 L CA 0.345 55.153 54.840 -0.054 0.000 0.752 225 L CB -0.454 41.608 42.059 0.005 0.000 0.906 225 L HN 0.211 nan 8.230 nan 0.000 0.436 226 L N 0.087 121.333 121.223 0.039 0.000 2.083 226 L HA -0.228 4.109 4.340 -0.006 0.000 0.209 226 L C 2.584 179.476 176.870 0.036 0.000 1.083 226 L CA 1.706 56.578 54.840 0.054 0.000 0.752 226 L CB -0.731 41.394 42.059 0.110 0.000 0.899 226 L HN 0.294 nan 8.230 nan 0.000 0.433 227 Q N -0.651 119.178 119.800 0.048 0.000 2.050 227 Q HA -0.225 4.112 4.340 -0.006 0.000 0.202 227 Q C 2.122 178.098 176.000 -0.040 0.000 0.980 227 Q CA 1.947 57.800 55.803 0.084 0.000 0.840 227 Q CB -0.220 28.554 28.738 0.059 0.000 0.898 227 Q HN 0.619 nan 8.270 nan 0.000 0.424 228 A N 0.152 122.803 122.820 -0.281 0.000 1.908 228 A HA -0.151 4.166 4.320 -0.006 0.000 0.218 228 A C 2.211 179.633 177.584 -0.271 0.000 1.181 228 A CA 1.722 53.411 52.037 -0.579 0.000 0.627 228 A CB -0.757 17.364 19.000 -1.466 0.000 0.818 228 A HN 0.324 nan 8.150 nan 0.000 0.445 229 V N -0.655 119.160 119.914 -0.165 0.000 2.379 229 V HA -0.093 4.024 4.120 -0.006 0.000 0.245 229 V C 2.542 178.617 176.094 -0.032 0.000 1.044 229 V CA 1.917 64.176 62.300 -0.069 0.000 1.036 229 V CB -0.956 30.845 31.823 -0.038 0.000 0.664 229 V HN 0.624 nan 8.190 nan 0.000 0.453 230 G N 0.255 109.040 108.800 -0.024 0.000 2.986 230 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.213 230 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.213 230 G C 1.383 176.241 174.900 -0.070 0.000 1.156 230 G CA 0.404 45.486 45.100 -0.030 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.138 120.519 120.400 -0.032 0.000 2.283 231 K HA 0.104 4.420 4.320 -0.006 0.000 0.202 231 K C 2.103 178.681 176.600 -0.036 0.000 1.048 231 K CA 1.046 57.315 56.287 -0.029 0.000 0.948 231 K CB -0.181 32.370 32.500 0.084 0.000 0.742 231 K HN 0.064 nan 8.250 nan 0.000 0.458 232 G N 0.891 109.682 108.800 -0.016 0.000 2.744 232 G HA2 -0.094 3.863 3.960 -0.006 0.000 0.211 232 G HA3 -0.094 3.863 3.960 -0.006 0.000 0.211 232 G C 0.221 175.094 174.900 -0.045 0.000 1.143 232 G CA -0.047 45.049 45.100 -0.007 0.000 0.788 232 G HN 0.340 nan 8.290 nan 0.000 0.534 233 S N -0.924 114.732 115.700 -0.072 0.000 2.651 233 S HA 0.361 4.827 4.470 -0.006 0.000 0.291 233 S C 1.303 175.800 174.600 -0.172 0.000 1.141 233 S CA -0.572 57.572 58.200 -0.094 0.000 1.027 233 S CB 1.849 65.024 63.200 -0.040 0.000 1.043 233 S HN 0.200 nan 8.310 nan 0.000 0.530 234 K N 1.193 121.434 120.400 -0.265 0.000 2.097 234 K HA -0.036 4.281 4.320 -0.006 0.000 0.205 234 K C 0.040 176.390 176.600 -0.417 0.000 1.050 234 K CA 1.014 57.073 56.287 -0.380 0.000 0.938 234 K CB -0.166 32.024 32.500 -0.517 0.000 0.718 234 K HN 0.687 nan 8.250 nan 0.000 0.442 235 H N 2.099 121.114 119.070 -0.091 0.000 2.872 235 H HA 0.130 4.683 4.556 -0.006 0.000 0.273 235 H C -0.282 174.965 175.328 -0.136 0.000 1.205 235 H CA -0.332 55.663 56.048 -0.089 0.000 1.342 235 H CB 0.477 30.208 29.762 -0.052 0.000 1.469 235 H HN -0.027 nan 8.280 nan 0.000 0.487 236 K N 3.865 124.179 120.400 -0.144 0.000 2.276 236 K HA 0.148 4.465 4.320 -0.006 0.000 0.259 236 K C -2.097 174.415 176.600 -0.147 0.000 1.001 236 K CA -1.712 54.369 56.287 -0.344 0.000 0.927 236 K CB 0.304 32.345 32.500 -0.765 0.000 0.969 236 K HN 0.407 nan 8.250 nan 0.000 0.490 237 P HA 0.114 nan 4.420 nan 0.000 0.271 237 P C -0.352 176.969 177.300 0.034 0.000 1.233 237 P CA -0.023 63.081 63.100 0.008 0.000 0.789 237 P CB 0.676 32.404 31.700 0.047 0.000 0.951 238 R N 0.343 120.846 120.500 0.005 0.000 2.771 238 R HA 0.584 4.921 4.340 -0.006 0.000 0.274 238 R C -0.969 175.270 176.300 -0.102 0.000 0.987 238 R CA -1.096 54.981 56.100 -0.038 0.000 0.908 238 R CB 1.519 31.807 30.300 -0.019 0.000 1.213 238 R HN 0.423 nan 8.270 nan 0.000 0.468 239 L N 1.543 122.650 121.223 -0.193 0.000 2.325 239 L HA 0.478 4.814 4.340 -0.006 0.000 0.281 239 L C -1.120 175.644 176.870 -0.176 0.000 1.004 239 L CA -0.615 54.078 54.840 -0.247 0.000 0.823 239 L CB 1.910 43.650 42.059 -0.531 0.000 1.236 239 L HN 0.307 nan 8.230 nan 0.000 0.415 240 V N 3.655 123.498 119.914 -0.118 0.000 2.370 240 V HA 0.501 4.618 4.120 -0.006 0.000 0.283 240 V C -0.023 176.050 176.094 -0.036 0.000 1.023 240 V CA -0.466 61.777 62.300 -0.095 0.000 0.857 240 V CB 1.525 33.253 31.823 -0.159 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.635 121.191 114.554 0.003 0.000 2.771 241 T HA 0.681 5.027 4.350 -0.006 0.000 0.281 241 T C -0.269 174.422 174.700 -0.015 0.000 0.982 241 T CA -0.104 62.028 62.100 0.053 0.000 0.978 241 T CB 0.854 69.832 68.868 0.183 0.000 0.930 241 T HN 0.408 nan 8.240 nan 0.000 0.447 242 I N 3.738 124.271 120.570 -0.062 0.000 2.410 242 I HA 0.356 4.523 4.170 -0.006 0.000 0.286 242 I C 0.368 176.407 176.117 -0.131 0.000 1.009 242 I CA -0.759 60.468 61.300 -0.121 0.000 1.111 242 I CB 1.751 39.652 38.000 -0.164 0.000 1.262 242 I HN 0.633 nan 8.210 nan 0.000 0.443 243 T N 2.420 116.906 114.554 -0.115 0.000 2.797 243 T HA 0.541 4.888 4.350 -0.006 0.000 0.279 243 T C -1.000 173.686 174.700 -0.023 0.000 0.991 243 T CA -0.766 61.284 62.100 -0.084 0.000 0.979 243 T CB 1.626 70.453 68.868 -0.068 0.000 0.943 243 T HN 0.414 nan 8.240 nan 0.000 0.444 244 Y N 2.758 122.976 120.300 -0.136 0.000 2.329 244 Y HA 0.460 5.006 4.550 -0.006 0.000 0.328 244 Y C -1.122 174.735 175.900 -0.072 0.000 0.992 244 Y CA -1.288 56.744 58.100 -0.113 0.000 1.151 244 Y CB 1.462 39.848 38.460 -0.124 0.000 1.150 244 Y HN 0.701 nan 8.280 nan 0.000 0.450 245 N N 4.633 123.002 118.700 -0.552 0.000 2.801 245 N HA 0.191 4.927 4.740 -0.006 0.000 0.235 245 N C 0.672 175.756 175.510 -0.710 0.000 1.069 245 N CA 0.317 53.068 53.050 -0.499 0.000 0.946 245 N CB 1.650 39.992 38.487 -0.242 0.000 1.212 245 N HN 1.076 nan 8.380 nan 0.000 0.509 246 G N 0.864 109.112 108.800 -0.919 0.000 2.712 246 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.212 246 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.212 246 G C 1.257 176.010 174.900 -0.244 0.000 1.142 246 G CA 0.476 45.187 45.100 -0.649 0.000 0.789 246 G HN 0.466 nan 8.290 nan 0.000 0.535 247 K N -2.132 118.146 120.400 -0.203 0.000 2.485 247 K HA 0.269 4.586 4.320 -0.006 0.000 0.200 247 K C -0.300 176.240 176.600 -0.101 0.000 1.344 247 K CA -0.125 56.093 56.287 -0.116 0.000 0.948 247 K CB 0.842 33.293 32.500 -0.083 0.000 1.454 247 K HN 0.012 nan 8.250 nan 0.000 0.502 248 D N -0.218 120.116 120.400 -0.110 0.000 2.583 248 D HA 0.221 4.857 4.640 -0.006 0.000 0.248 248 D C -0.846 175.405 176.300 -0.081 0.000 1.209 248 D CA -0.406 53.546 54.000 -0.080 0.000 0.848 248 D CB 2.357 43.122 40.800 -0.059 0.000 1.431 248 D HN -0.074 nan 8.370 nan 0.000 0.436 249 K N 0.683 121.048 120.400 -0.059 0.000 2.372 249 K HA 0.085 4.402 4.320 -0.006 0.000 0.200 249 K C -0.412 176.169 176.600 -0.032 0.000 1.022 249 K CA 0.171 56.430 56.287 -0.047 0.000 1.125 249 K CB 0.356 32.833 32.500 -0.039 0.000 0.855 249 K HN 0.239 nan 8.250 nan 0.000 0.524 250 D N 0.766 121.146 120.400 -0.033 0.000 2.992 250 D HA 0.127 4.764 4.640 -0.006 0.000 0.372 250 D C -1.345 174.941 176.300 -0.023 0.000 1.374 250 D CA -0.028 53.957 54.000 -0.024 0.000 0.769 250 D CB 0.402 41.188 40.800 -0.023 0.000 1.215 250 D HN 0.030 nan 8.370 nan 0.000 0.473 251 E N -0.198 119.988 120.200 -0.023 0.000 2.335 251 E HA 0.639 4.986 4.350 -0.006 0.000 0.280 251 E C -1.014 175.580 176.600 -0.010 0.000 0.918 251 E CA -0.985 55.404 56.400 -0.019 0.000 0.765 251 E CB 1.659 31.343 29.700 -0.027 0.000 1.218 251 E HN 0.117 nan 8.360 nan 0.000 0.425 252 A N 5.176 127.996 122.820 -0.001 0.000 2.553 252 A HA 0.198 4.515 4.320 -0.006 0.000 0.258 252 A C -2.102 175.491 177.584 0.016 0.000 1.069 252 A CA -0.503 51.541 52.037 0.011 0.000 0.767 252 A CB -0.531 18.477 19.000 0.013 0.000 0.997 252 A HN 0.342 nan 8.150 nan 0.000 0.512 253 P HA 0.398 nan 4.420 nan 0.000 0.276 253 P C -0.538 176.788 177.300 0.044 0.000 1.261 253 P CA -0.401 62.709 63.100 0.016 0.000 0.800 253 P CB 0.724 32.415 31.700 -0.014 0.000 1.066 254 I N 0.447 121.060 120.570 0.072 0.000 2.315 254 I HA 0.330 4.497 4.170 -0.006 0.000 0.291 254 I C 0.631 176.796 176.117 0.081 0.000 1.006 254 I CA -0.720 60.655 61.300 0.125 0.000 1.265 254 I CB 1.092 39.234 38.000 0.237 0.000 1.387 254 I HN 0.303 nan 8.210 nan 0.000 0.475 255 A N 8.292 131.144 122.820 0.053 0.000 2.309 255 A HA 0.678 4.995 4.320 -0.006 0.000 0.290 255 A C -0.485 177.146 177.584 0.079 0.000 1.206 255 A CA -0.311 51.738 52.037 0.021 0.000 0.850 255 A CB 0.126 19.114 19.000 -0.020 0.000 1.118 255 A HN 0.712 nan 8.150 nan 0.000 0.523 256 L N 4.069 125.359 121.223 0.111 0.000 2.316 256 L HA 0.422 4.758 4.340 -0.006 0.000 0.280 256 L C -0.810 176.187 176.870 0.212 0.000 1.006 256 L CA -0.708 54.269 54.840 0.228 0.000 0.836 256 L CB 1.584 43.788 42.059 0.241 0.000 1.221 256 L HN 0.403 nan 8.230 nan 0.000 0.418 257 V N 1.962 122.025 119.914 0.249 0.000 2.427 257 V HA 0.737 4.854 4.120 -0.006 0.000 0.286 257 V C 0.527 176.810 176.094 0.315 0.000 1.034 257 V CA -0.431 62.005 62.300 0.227 0.000 0.893 257 V CB 1.649 33.577 31.823 0.174 0.000 0.982 257 V HN 0.833 nan 8.190 nan 0.000 0.452 258 G N 2.874 111.826 108.800 0.254 0.000 2.566 258 G HA2 0.505 4.462 3.960 -0.006 0.000 0.311 258 G HA3 0.505 4.462 3.960 -0.006 0.000 0.311 258 G C -0.881 174.145 174.900 0.209 0.000 1.322 258 G CA -0.746 44.511 45.100 0.262 0.000 0.969 258 G HN 0.643 nan 8.290 nan 0.000 0.490 259 K N 1.489 122.015 120.400 0.210 0.000 2.338 259 K HA 0.355 4.671 4.320 -0.006 0.000 0.290 259 K C 0.691 177.373 176.600 0.138 0.000 1.069 259 K CA -0.244 56.140 56.287 0.162 0.000 0.941 259 K CB 0.455 33.050 32.500 0.158 0.000 1.023 259 K HN 0.460 nan 8.250 nan 0.000 0.477 260 G N 6.223 115.102 108.800 0.131 0.000 4.486 260 G HA2 0.194 4.151 3.960 -0.006 0.000 0.306 260 G HA3 0.194 4.151 3.960 -0.006 0.000 0.306 260 G C -0.025 174.913 174.900 0.062 0.000 1.331 260 G CA -0.474 44.704 45.100 0.130 0.000 1.113 260 G HN 0.549 nan 8.290 nan 0.000 0.594 261 I N 3.129 123.719 120.570 0.032 0.000 2.389 261 I HA 0.027 4.194 4.170 -0.006 0.000 0.295 261 I C 2.003 178.102 176.117 -0.030 0.000 1.117 261 I CA 0.222 61.526 61.300 0.007 0.000 1.317 261 I CB -0.073 37.926 38.000 -0.001 0.000 1.431 261 I HN 0.275 nan 8.210 nan 0.000 0.521 262 T N 3.492 118.030 114.554 -0.027 0.000 2.833 262 T HA -0.165 4.181 4.350 -0.006 0.000 0.269 262 T C 0.369 175.095 174.700 0.042 0.000 1.054 262 T CA 1.091 63.157 62.100 -0.056 0.000 1.135 262 T CB -0.066 68.766 68.868 -0.060 0.000 0.869 262 T HN 0.441 nan 8.240 nan 0.000 0.466 263 Y N 0.301 120.553 120.300 -0.080 0.000 2.482 263 Y HA 0.475 5.022 4.550 -0.006 0.000 0.334 263 Y C -2.147 173.721 175.900 -0.054 0.000 1.091 263 Y CA -1.814 56.239 58.100 -0.078 0.000 1.027 263 Y CB 2.055 40.466 38.460 -0.082 0.000 1.306 263 Y HN -0.004 nan 8.280 nan 0.000 0.446 264 D N 2.310 122.372 120.400 -0.564 0.000 2.462 264 D HA 0.242 4.878 4.640 -0.006 0.000 0.245 264 D C 0.239 176.300 176.300 -0.400 0.000 1.122 264 D CA 0.032 53.834 54.000 -0.330 0.000 0.864 264 D CB 1.390 42.049 40.800 -0.234 0.000 1.098 264 D HN 0.491 nan 8.370 nan 0.000 0.541 265 S N 2.123 117.757 115.700 -0.110 0.000 2.501 265 S HA 0.272 4.739 4.470 -0.006 0.000 0.220 265 S C 1.679 176.247 174.600 -0.053 0.000 0.997 265 S CA 0.583 58.774 58.200 -0.016 0.000 0.919 265 S CB 0.247 63.506 63.200 0.098 0.000 0.778 265 S HN 0.802 nan 8.310 nan 0.000 0.523 266 G N 0.482 109.244 108.800 -0.063 0.000 2.213 266 G HA2 0.184 4.141 3.960 -0.006 0.000 0.226 266 G HA3 0.184 4.141 3.960 -0.006 0.000 0.226 266 G C 1.168 176.049 174.900 -0.032 0.000 0.992 266 G CA 0.248 45.316 45.100 -0.053 0.000 0.632 266 G HN 1.768 nan 8.290 nan 0.000 0.511 267 G N -0.658 108.120 108.800 -0.037 0.000 2.539 267 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.256 267 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.256 267 G C 0.536 175.395 174.900 -0.068 0.000 1.233 267 G CA 0.630 45.708 45.100 -0.037 0.000 0.936 267 G HN 1.034 nan 8.290 nan 0.000 0.571 268 Y N 1.311 121.612 120.300 0.001 0.000 2.403 268 Y HA 0.110 4.657 4.550 -0.006 0.000 0.291 268 Y C 2.713 178.603 175.900 -0.015 0.000 1.143 268 Y CA 1.748 59.846 58.100 -0.002 0.000 1.257 268 Y CB 0.059 38.522 38.460 0.006 0.000 0.984 268 Y HN 0.277 nan 8.280 nan 0.000 0.550 269 S N 1.161 116.919 115.700 0.098 0.000 4.183 269 S HA 0.132 4.599 4.470 -0.006 0.000 0.195 269 S C 0.205 174.799 174.600 -0.009 0.000 1.421 269 S CA -0.352 57.861 58.200 0.021 0.000 0.920 269 S CB -1.127 62.054 63.200 -0.031 0.000 1.525 269 S HN 0.231 nan 8.310 nan 0.000 0.447 270 I N 2.177 122.743 120.570 -0.006 0.000 2.752 270 I HA 0.033 4.200 4.170 -0.006 0.000 0.287 270 I C 0.429 176.531 176.117 -0.025 0.000 1.188 270 I CA -0.084 61.200 61.300 -0.027 0.000 1.427 270 I CB 0.501 38.481 38.000 -0.033 0.000 1.365 270 I HN 0.279 nan 8.210 nan 0.000 0.585 271 K N 4.483 124.865 120.400 -0.030 0.000 2.138 271 K HA 0.222 4.538 4.320 -0.006 0.000 0.251 271 K C 0.215 176.805 176.600 -0.017 0.000 1.015 271 K CA -0.370 55.900 56.287 -0.028 0.000 0.917 271 K CB 0.685 33.161 32.500 -0.041 0.000 1.021 271 K HN 0.714 nan 8.250 nan 0.000 0.485 272 T N -1.367 113.179 114.554 -0.013 0.000 2.726 272 T HA 0.102 4.448 4.350 -0.006 0.000 0.294 272 T C 1.102 175.800 174.700 -0.004 0.000 1.013 272 T CA -0.424 61.672 62.100 -0.007 0.000 0.996 272 T CB 0.674 69.539 68.868 -0.005 0.000 1.016 272 T HN 0.450 nan 8.240 nan 0.000 0.529 273 K N 0.579 120.979 120.400 -0.000 0.000 2.001 273 K HA -0.150 4.166 4.320 -0.006 0.000 0.214 273 K C 2.224 178.827 176.600 0.004 0.000 1.050 273 K CA 1.866 58.154 56.287 0.003 0.000 0.934 273 K CB -0.316 32.186 32.500 0.003 0.000 0.718 273 K HN 0.512 nan 8.250 nan 0.000 0.443 274 N N 0.109 118.811 118.700 0.003 0.000 2.381 274 N HA -0.085 4.651 4.740 -0.006 0.000 0.182 274 N C 1.739 177.249 175.510 0.000 0.000 1.025 274 N CA 1.103 54.156 53.050 0.004 0.000 0.888 274 N CB -0.404 38.086 38.487 0.005 0.000 0.965 274 N HN 0.330 nan 8.380 nan 0.000 0.438 275 G N 0.496 109.292 108.800 -0.007 0.000 2.422 275 G HA2 -0.147 3.809 3.960 -0.006 0.000 0.218 275 G HA3 -0.147 3.809 3.960 -0.006 0.000 0.218 275 G C 1.481 176.360 174.900 -0.035 0.000 1.140 275 G CA 0.209 45.298 45.100 -0.018 0.000 0.775 275 G HN 0.219 nan 8.290 nan 0.000 0.545 276 M N 0.764 120.349 119.600 -0.025 0.000 2.447 276 M HA 0.232 4.709 4.480 -0.006 0.000 0.264 276 M C 1.638 177.926 176.300 -0.020 0.000 1.095 276 M CA -0.050 55.229 55.300 -0.035 0.000 1.125 276 M CB 0.009 32.630 32.600 0.036 0.000 1.389 276 M HN 0.214 nan 8.290 nan 0.000 0.459 277 A N 1.443 124.263 122.820 -0.000 0.000 2.565 277 A HA 0.143 4.460 4.320 -0.006 0.000 0.237 277 A C 1.235 178.814 177.584 -0.009 0.000 1.053 277 A CA 0.924 52.965 52.037 0.007 0.000 0.755 277 A CB -0.449 18.561 19.000 0.016 0.000 0.980 277 A HN 0.773 nan 8.150 nan 0.000 0.506 278 T N -0.034 114.501 114.554 -0.032 0.000 4.210 278 T HA -0.189 4.157 4.350 -0.006 0.000 0.329 278 T C 0.538 175.160 174.700 -0.130 0.000 0.793 278 T CA 1.562 63.618 62.100 -0.073 0.000 1.935 278 T CB -2.094 66.899 68.868 0.207 0.000 1.918 278 T HN 0.716 nan 8.240 nan 0.000 0.875 279 M N 0.552 120.031 119.600 -0.202 0.000 2.561 279 M HA 0.160 4.637 4.480 -0.006 0.000 0.238 279 M C 2.104 178.185 176.300 -0.365 0.000 1.131 279 M CA 1.240 56.335 55.300 -0.341 0.000 1.046 279 M CB -0.421 31.807 32.600 -0.619 0.000 1.532 279 M HN 0.836 nan 8.290 nan 0.000 0.497 280 K N -0.889 119.335 120.400 -0.293 0.000 2.365 280 K HA -0.065 4.252 4.320 -0.006 0.000 0.199 280 K C 0.794 177.236 176.600 -0.264 0.000 1.045 280 K CA 1.053 57.191 56.287 -0.249 0.000 0.962 280 K CB -0.339 31.954 32.500 -0.345 0.000 0.759 280 K HN 0.076 nan 8.250 nan 0.000 0.469 281 F N 1.790 121.694 119.950 -0.077 0.000 2.769 281 F HA 0.111 4.635 4.527 -0.006 0.000 0.304 281 F C 0.878 176.635 175.800 -0.072 0.000 1.158 281 F CA -0.327 57.628 58.000 -0.075 0.000 1.398 281 F CB -0.200 38.763 39.000 -0.062 0.000 1.094 281 F HN 0.068 nan 8.300 nan 0.000 0.553 282 D N 0.269 120.690 120.400 0.034 0.000 2.349 282 D HA -0.040 4.597 4.640 -0.006 0.000 0.224 282 D C 1.541 177.849 176.300 0.013 0.000 1.029 282 D CA 0.643 54.646 54.000 0.005 0.000 0.879 282 D CB 0.045 40.802 40.800 -0.073 0.000 0.906 282 D HN 0.214 nan 8.370 nan 0.000 0.528 283 M N -2.707 116.893 119.600 -0.000 0.000 2.412 283 M HA 0.320 4.796 4.480 -0.006 0.000 0.315 283 M C 1.291 177.596 176.300 0.009 0.000 1.092 283 M CA -0.347 54.936 55.300 -0.027 0.000 0.974 283 M CB -0.606 31.888 32.600 -0.177 0.000 1.437 283 M HN -0.189 nan 8.290 nan 0.000 0.524 284 C N 1.555 120.891 119.300 0.060 0.000 2.403 284 C HA -0.067 4.390 4.460 -0.006 0.000 0.277 284 C C 2.853 177.893 174.990 0.083 0.000 1.248 284 C CA 1.807 60.866 59.018 0.069 0.000 1.762 284 C CB -1.561 26.215 27.740 0.060 0.000 2.014 284 C HN 0.848 nan 8.230 nan 0.000 0.486 285 G N 0.244 109.118 108.800 0.123 0.000 2.446 285 G HA2 -0.109 3.847 3.960 -0.006 0.000 0.217 285 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.217 285 G C 1.879 176.875 174.900 0.159 0.000 1.168 285 G CA 1.158 46.369 45.100 0.184 0.000 0.771 285 G HN 0.633 nan 8.290 nan 0.000 0.551 286 A N 1.086 124.002 122.820 0.160 0.000 1.898 286 A HA 0.311 4.627 4.320 -0.006 0.000 0.216 286 A C 2.834 180.528 177.584 0.183 0.000 1.181 286 A CA 2.222 54.375 52.037 0.193 0.000 0.620 286 A CB -0.818 18.360 19.000 0.297 0.000 0.819 286 A HN 0.823 nan 8.150 nan 0.000 0.442 287 A N 0.424 123.343 122.820 0.165 0.000 1.908 287 A HA -0.213 4.104 4.320 -0.006 0.000 0.218 287 A C 1.864 179.508 177.584 0.101 0.000 1.181 287 A CA 1.972 54.113 52.037 0.174 0.000 0.627 287 A CB -0.654 18.438 19.000 0.154 0.000 0.818 287 A HN 0.540 nan 8.150 nan 0.000 0.445 288 N N -0.060 118.652 118.700 0.020 0.000 2.244 288 N HA -0.075 4.662 4.740 -0.006 0.000 0.183 288 N C 1.547 176.952 175.510 -0.176 0.000 1.016 288 N CA 1.297 54.293 53.050 -0.090 0.000 0.866 288 N CB -0.510 37.889 38.487 -0.146 0.000 0.980 288 N HN 0.261 nan 8.380 nan 0.000 0.430 289 V N 0.429 120.259 119.914 -0.140 0.000 2.295 289 V HA -0.159 3.957 4.120 -0.006 0.000 0.246 289 V C 2.312 178.390 176.094 -0.027 0.000 1.049 289 V CA 1.109 63.336 62.300 -0.121 0.000 1.024 289 V CB -0.477 31.349 31.823 0.005 0.000 0.648 289 V HN 0.070 nan 8.190 nan 0.000 0.447 290 V N 0.967 120.905 119.914 0.039 0.000 2.332 290 V HA -0.225 3.891 4.120 -0.006 0.000 0.248 290 V C 2.634 178.813 176.094 0.140 0.000 1.055 290 V CA 2.265 64.640 62.300 0.125 0.000 1.038 290 V CB -1.481 30.413 31.823 0.119 0.000 0.651 290 V HN 0.619 nan 8.190 nan 0.000 0.450 291 G N -0.185 108.655 108.800 0.068 0.000 2.418 291 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.217 291 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.217 291 G C 1.584 176.481 174.900 -0.004 0.000 1.158 291 G CA 1.098 46.215 45.100 0.029 0.000 0.771 291 G HN 0.494 nan 8.290 nan 0.000 0.545 292 I N 0.511 121.046 120.570 -0.057 0.000 2.179 292 I HA -0.145 4.021 4.170 -0.006 0.000 0.242 292 I C 2.644 178.733 176.117 -0.046 0.000 1.088 292 I CA 0.892 62.148 61.300 -0.074 0.000 1.357 292 I CB -0.175 37.744 38.000 -0.136 0.000 1.051 292 I HN 0.148 nan 8.210 nan 0.000 0.409 293 I N 0.398 120.950 120.570 -0.029 0.000 2.315 293 I HA -0.264 3.903 4.170 -0.006 0.000 0.248 293 I C 2.577 178.662 176.117 -0.055 0.000 1.117 293 I CA 1.205 62.456 61.300 -0.083 0.000 1.404 293 I CB -0.321 37.618 38.000 -0.101 0.000 1.071 293 I HN 0.226 nan 8.210 nan 0.000 0.419 294 E N 1.678 121.967 120.200 0.149 0.000 2.085 294 E HA -0.233 4.113 4.350 -0.006 0.000 0.194 294 E C 2.110 178.743 176.600 0.054 0.000 0.994 294 E CA 1.866 58.404 56.400 0.231 0.000 0.801 294 E CB -0.157 29.687 29.700 0.240 0.000 0.743 294 E HN 0.423 nan 8.360 nan 0.000 0.453 295 A N 0.761 123.580 122.820 -0.000 0.000 1.873 295 A HA 0.040 4.356 4.320 -0.006 0.000 0.215 295 A C 2.474 180.009 177.584 -0.081 0.000 1.186 295 A CA 1.959 53.977 52.037 -0.032 0.000 0.616 295 A CB -1.075 17.907 19.000 -0.030 0.000 0.823 295 A HN 0.411 nan 8.150 nan 0.000 0.442 296 A N 0.373 123.110 122.820 -0.138 0.000 1.933 296 A HA -0.112 4.204 4.320 -0.006 0.000 0.218 296 A C 2.527 179.880 177.584 -0.385 0.000 1.175 296 A CA 2.469 54.380 52.037 -0.211 0.000 0.628 296 A CB -0.920 17.948 19.000 -0.221 0.000 0.814 296 A HN 0.963 nan 8.150 nan 0.000 0.444 297 S N -0.425 114.943 115.700 -0.552 0.000 2.371 297 S HA -0.105 4.362 4.470 -0.006 0.000 0.224 297 S C 1.993 176.514 174.600 -0.132 0.000 1.029 297 S CA 1.024 58.900 58.200 -0.539 0.000 0.978 297 S CB -0.408 62.532 63.200 -0.434 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.647 121.100 120.500 -0.078 0.000 2.148 298 R HA 0.249 4.585 4.340 -0.006 0.000 0.223 298 R C 1.916 178.199 176.300 -0.028 0.000 1.088 298 R CA 1.023 57.107 56.100 -0.027 0.000 0.985 298 R CB -0.411 29.882 30.300 -0.012 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.448 121.648 121.223 -0.038 0.000 2.554 299 L HA 0.022 4.358 4.340 -0.006 0.000 0.226 299 L C 0.216 177.086 176.870 0.000 0.000 1.137 299 L CA 0.255 55.080 54.840 -0.025 0.000 0.863 299 L CB -0.135 41.908 42.059 -0.027 0.000 0.985 299 L HN 0.232 nan 8.230 nan 0.000 0.451 300 Q N 0.806 120.623 119.800 0.028 0.000 2.451 300 Q HA -0.186 4.151 4.340 -0.006 0.000 0.305 300 Q C -0.460 175.612 176.000 0.121 0.000 1.345 300 Q CA 0.247 56.115 55.803 0.108 0.000 0.854 300 Q CB -1.611 27.165 28.738 0.064 0.000 1.162 300 Q HN 0.462 nan 8.270 nan 0.000 0.440 301 L N 1.593 122.902 121.223 0.143 0.000 2.416 301 L HA 0.182 4.519 4.340 -0.006 0.000 0.272 301 L C -1.261 175.690 176.870 0.136 0.000 1.161 301 L CA -1.637 53.269 54.840 0.109 0.000 0.845 301 L CB 0.073 42.180 42.059 0.080 0.000 1.119 301 L HN 0.020 nan 8.230 nan 0.000 0.464 302 P HA 0.073 nan 4.420 nan 0.000 0.226 302 P C -0.796 176.492 177.300 -0.019 0.000 1.783 302 P CA 0.106 63.203 63.100 -0.006 0.000 0.980 302 P CB -0.245 31.439 31.700 -0.026 0.000 1.967 303 V N -1.357 118.567 119.914 0.018 0.000 2.925 303 V HA 0.597 4.714 4.120 -0.006 0.000 0.311 303 V C -0.599 175.481 176.094 -0.024 0.000 1.104 303 V CA -1.183 61.125 62.300 0.013 0.000 0.954 303 V CB 2.430 34.286 31.823 0.056 0.000 1.022 303 V HN -0.078 nan 8.190 nan 0.000 0.427 304 N N 2.814 121.493 118.700 -0.034 0.000 2.426 304 N HA 0.723 5.459 4.740 -0.006 0.000 0.275 304 N C -0.913 174.617 175.510 0.033 0.000 1.019 304 N CA -0.156 52.861 53.050 -0.056 0.000 0.941 304 N CB 1.518 39.966 38.487 -0.066 0.000 1.123 304 N HN 0.790 nan 8.380 nan 0.000 0.486 305 I N 1.037 121.649 120.570 0.069 0.000 2.498 305 I HA 0.325 4.492 4.170 -0.006 0.000 0.290 305 I C -0.564 175.547 176.117 -0.010 0.000 1.032 305 I CA -1.097 60.252 61.300 0.081 0.000 1.073 305 I CB 2.399 40.492 38.000 0.155 0.000 1.251 305 I HN 0.025 nan 8.210 nan 0.000 0.426 306 V N 5.585 125.454 119.914 -0.075 0.000 2.409 306 V HA 0.785 4.902 4.120 -0.006 0.000 0.291 306 V C 0.024 176.045 176.094 -0.121 0.000 1.020 306 V CA -0.076 62.105 62.300 -0.199 0.000 0.848 306 V CB 1.503 33.037 31.823 -0.483 0.000 0.990 306 V HN 0.837 nan 8.190 nan 0.000 0.430 307 G N 5.535 114.278 108.800 -0.095 0.000 2.368 307 G HA2 0.598 4.554 3.960 -0.006 0.000 0.320 307 G HA3 0.598 4.554 3.960 -0.006 0.000 0.320 307 G C -1.212 173.687 174.900 -0.000 0.000 1.158 307 G CA -0.419 44.666 45.100 -0.024 0.000 0.912 307 G HN 0.809 nan 8.290 nan 0.000 0.456 308 V N 3.583 123.536 119.914 0.066 0.000 2.444 308 V HA 0.458 4.575 4.120 -0.006 0.000 0.294 308 V C -0.176 175.986 176.094 0.113 0.000 1.022 308 V CA -0.606 61.770 62.300 0.125 0.000 0.850 308 V CB 1.340 33.307 31.823 0.240 0.000 0.992 308 V HN 0.610 nan 8.190 nan 0.000 0.426 309 L N 4.269 125.532 121.223 0.066 0.000 2.325 309 L HA 0.796 5.133 4.340 -0.006 0.000 0.281 309 L C 0.288 177.187 176.870 0.048 0.000 1.004 309 L CA -0.692 54.187 54.840 0.065 0.000 0.823 309 L CB 1.836 43.903 42.059 0.013 0.000 1.236 309 L HN 0.688 nan 8.230 nan 0.000 0.415 310 A N 3.038 125.909 122.820 0.085 0.000 2.366 310 A HA 0.557 4.874 4.320 -0.006 0.000 0.322 310 A C -0.336 177.294 177.584 0.077 0.000 1.397 310 A CA -0.339 51.734 52.037 0.061 0.000 0.984 310 A CB 0.020 19.073 19.000 0.088 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.525 121.862 119.300 0.062 0.000 2.303 311 C HA 0.912 5.369 4.460 -0.006 0.000 0.326 311 C C 0.715 175.741 174.990 0.060 0.000 1.285 311 C CA 0.018 59.096 59.018 0.100 0.000 1.675 311 C CB -0.011 27.826 27.740 0.161 0.000 2.289 311 C HN 1.093 nan 8.230 nan 0.000 0.512 312 A N 2.528 125.380 122.820 0.054 0.000 2.599 312 A HA 0.808 5.125 4.320 -0.006 0.000 0.290 312 A C -1.514 176.091 177.584 0.035 0.000 1.101 312 A CA -0.465 51.591 52.037 0.033 0.000 0.674 312 A CB 1.152 20.165 19.000 0.022 0.000 1.277 312 A HN 0.782 nan 8.150 nan 0.000 0.419 313 E N 0.845 121.065 120.200 0.033 0.000 2.185 313 E HA 0.289 4.635 4.350 -0.006 0.000 0.261 313 E C -1.209 175.417 176.600 0.043 0.000 0.879 313 E CA -0.630 55.805 56.400 0.058 0.000 0.756 313 E CB 0.898 30.649 29.700 0.084 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.722 124.449 118.700 0.044 0.000 2.448 314 N HA 0.128 4.865 4.740 -0.006 0.000 0.250 314 N C -0.987 174.544 175.510 0.034 0.000 1.136 314 N CA 0.294 53.357 53.050 0.021 0.000 0.953 314 N CB 0.226 38.710 38.487 -0.005 0.000 1.251 314 N HN 0.500 nan 8.380 nan 0.000 0.502 315 M N 2.200 121.807 119.600 0.012 0.000 2.727 315 M HA 0.485 4.962 4.480 -0.006 0.000 0.300 315 M C -0.254 176.005 176.300 -0.068 0.000 1.246 315 M CA -0.775 54.518 55.300 -0.012 0.000 0.835 315 M CB 1.634 34.226 32.600 -0.013 0.000 1.755 315 M HN 0.145 nan 8.290 nan 0.000 0.473 316 I N 2.469 122.959 120.570 -0.134 0.000 2.354 316 I HA 0.354 4.521 4.170 -0.006 0.000 0.292 316 I C -0.119 175.907 176.117 -0.151 0.000 0.989 316 I CA -0.361 60.778 61.300 -0.268 0.000 1.188 316 I CB 1.115 38.839 38.000 -0.461 0.000 1.342 316 I HN 0.709 nan 8.210 nan 0.000 0.457 317 N N 4.598 123.262 118.700 -0.060 0.000 3.364 317 N HA 0.074 4.810 4.740 -0.006 0.000 0.294 317 N C 0.238 175.824 175.510 0.126 0.000 1.562 317 N CA -0.763 52.296 53.050 0.015 0.000 0.862 317 N CB 0.451 38.938 38.487 -0.000 0.000 1.691 317 N HN 0.585 nan 8.380 nan 0.000 0.572 318 E N -1.041 119.215 120.200 0.094 0.000 2.267 318 E HA -0.021 4.325 4.350 -0.006 0.000 0.197 318 E C 0.649 177.318 176.600 0.114 0.000 0.998 318 E CA 1.526 57.989 56.400 0.105 0.000 0.830 318 E CB -0.113 29.624 29.700 0.061 0.000 0.751 318 E HN 0.563 nan 8.360 nan 0.000 0.491 319 A N 1.181 124.073 122.820 0.120 0.000 2.630 319 A HA 0.227 4.544 4.320 -0.006 0.000 0.287 319 A C 0.449 178.120 177.584 0.146 0.000 1.040 319 A CA -0.117 51.989 52.037 0.116 0.000 0.971 319 A CB 0.351 19.405 19.000 0.089 0.000 1.241 319 A HN 0.243 nan 8.150 nan 0.000 0.558 320 S N 0.448 116.267 115.700 0.197 0.000 2.600 320 S HA 0.526 4.993 4.470 -0.006 0.000 0.265 320 S C 0.636 175.388 174.600 0.252 0.000 1.325 320 S CA -0.269 58.053 58.200 0.203 0.000 1.002 320 S CB 0.078 63.387 63.200 0.182 0.000 0.921 320 S HN 0.718 nan 8.310 nan 0.000 0.554 321 M N 0.357 120.093 119.600 0.226 0.000 2.252 321 M HA 0.396 4.873 4.480 -0.006 0.000 0.333 321 M C -0.731 175.715 176.300 0.244 0.000 1.111 321 M CA 0.249 55.714 55.300 0.274 0.000 1.140 321 M CB -0.170 32.571 32.600 0.236 0.000 1.538 321 M HN 0.582 nan 8.290 nan 0.000 0.448 322 K N 1.826 122.323 120.400 0.162 0.000 2.435 322 K HA 0.646 4.963 4.320 -0.006 0.000 0.251 322 K C -2.886 173.737 176.600 0.038 0.000 0.954 322 K CA -1.986 54.319 56.287 0.029 0.000 0.820 322 K CB 1.459 33.873 32.500 -0.143 0.000 1.292 322 K HN 0.333 nan 8.250 nan 0.000 0.436 323 P HA -0.026 nan 4.420 nan 0.000 0.265 323 P C -0.630 176.656 177.300 -0.024 0.000 1.193 323 P CA 0.768 63.869 63.100 0.001 0.000 0.765 323 P CB 0.330 32.023 31.700 -0.011 0.000 0.823 324 D N -0.844 119.545 120.400 -0.019 0.000 2.277 324 D HA -0.117 4.520 4.640 -0.006 0.000 0.167 324 D C -0.247 175.999 176.300 -0.090 0.000 0.974 324 D CA 0.900 54.874 54.000 -0.044 0.000 1.013 324 D CB -1.489 39.281 40.800 -0.050 0.000 1.086 324 D HN 0.401 nan 8.370 nan 0.000 0.498 325 D N 0.635 120.967 120.400 -0.114 0.000 2.455 325 D HA 0.272 4.908 4.640 -0.006 0.000 0.241 325 D C 0.208 176.258 176.300 -0.418 0.000 1.138 325 D CA 0.377 54.193 54.000 -0.308 0.000 0.877 325 D CB 1.003 41.629 40.800 -0.290 0.000 1.187 325 D HN -0.094 nan 8.370 nan 0.000 0.451 326 V N 3.780 123.348 119.914 -0.577 0.000 2.448 326 V HA 0.448 4.564 4.120 -0.006 0.000 0.295 326 V C -0.383 175.354 176.094 -0.595 0.000 1.025 326 V CA -0.680 61.379 62.300 -0.402 0.000 0.859 326 V CB 0.779 32.495 31.823 -0.178 0.000 0.988 326 V HN 0.306 nan 8.190 nan 0.000 0.431 327 F N 1.013 120.996 119.950 0.055 0.000 2.579 327 F HA 0.622 5.145 4.527 -0.005 0.000 0.324 327 F C 0.599 176.429 175.800 0.050 0.000 1.058 327 F CA -0.821 57.211 58.000 0.053 0.000 0.944 327 F CB 2.033 41.071 39.000 0.063 0.000 1.245 327 F HN 0.267 nan 8.300 nan 0.000 0.477 328 T N 1.915 116.615 114.554 0.245 0.000 2.743 328 T HA 0.635 4.982 4.350 -0.006 0.000 0.292 328 T C 0.186 174.946 174.700 0.100 0.000 0.972 328 T CA -0.597 61.580 62.100 0.129 0.000 0.967 328 T CB 0.925 69.837 68.868 0.074 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.593 125.460 122.820 0.078 0.000 2.366 329 A HA 0.427 4.744 4.320 -0.006 0.000 0.250 329 A C 1.608 179.130 177.584 -0.104 0.000 1.099 329 A CA -0.474 51.573 52.037 0.016 0.000 0.794 329 A CB -0.051 19.007 19.000 0.097 0.000 1.056 329 A HN 0.836 nan 8.150 nan 0.000 0.499 330 L N 1.142 122.245 121.223 -0.201 0.000 2.131 330 L HA -0.140 4.196 4.340 -0.006 0.000 0.210 330 L C 2.653 179.204 176.870 -0.531 0.000 1.092 330 L CA 2.779 57.426 54.840 -0.322 0.000 0.759 330 L CB -0.565 41.272 42.059 -0.370 0.000 0.903 330 L HN 0.856 nan 8.230 nan 0.000 0.435 331 S N -1.242 113.967 115.700 -0.819 0.000 2.447 331 S HA 0.087 4.554 4.470 -0.006 0.000 0.233 331 S C 1.724 176.051 174.600 -0.455 0.000 1.006 331 S CA 0.733 58.205 58.200 -1.213 0.000 0.957 331 S CB -0.429 62.278 63.200 -0.822 0.000 0.773 331 S HN 0.783 nan 8.310 nan 0.000 0.507 332 G N 0.349 109.005 108.800 -0.240 0.000 2.195 332 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.224 332 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.224 332 G C -0.217 174.648 174.900 -0.059 0.000 0.990 332 G CA 0.035 45.069 45.100 -0.109 0.000 0.639 332 G HN 0.603 nan 8.290 nan 0.000 0.514 333 E N 1.638 121.804 120.200 -0.057 0.000 2.366 333 E HA 0.467 4.813 4.350 -0.006 0.000 0.266 333 E C 0.702 177.328 176.600 0.045 0.000 1.051 333 E CA 0.387 56.780 56.400 -0.013 0.000 0.884 333 E CB 0.688 30.367 29.700 -0.034 0.000 1.006 333 E HN 0.387 nan 8.360 nan 0.000 0.417 334 T N -1.224 113.356 114.554 0.044 0.000 2.845 334 T HA 0.437 4.783 4.350 -0.006 0.000 0.288 334 T C -0.171 174.597 174.700 0.113 0.000 0.980 334 T CA -0.887 61.257 62.100 0.073 0.000 1.071 334 T CB 0.850 69.741 68.868 0.039 0.000 0.941 334 T HN 0.105 nan 8.240 nan 0.000 0.487 335 V N 2.960 122.977 119.914 0.171 0.000 2.483 335 V HA 0.408 4.525 4.120 -0.006 0.000 0.297 335 V C 0.113 176.319 176.094 0.187 0.000 1.027 335 V CA -0.923 61.520 62.300 0.239 0.000 0.855 335 V CB 1.471 33.517 31.823 0.371 0.000 0.995 335 V HN 1.039 nan 8.190 nan 0.000 0.424 336 E N 3.678 123.968 120.200 0.150 0.000 2.229 336 E HA 0.426 4.772 4.350 -0.006 0.000 0.283 336 E C -1.135 175.541 176.600 0.127 0.000 1.030 336 E CA -0.435 56.020 56.400 0.093 0.000 0.836 336 E CB 1.601 31.340 29.700 0.066 0.000 1.068 336 E HN 0.506 nan 8.360 nan 0.000 0.401 337 V N 6.963 126.947 119.914 0.116 0.000 2.368 337 V HA 0.073 4.190 4.120 -0.006 0.000 0.266 337 V C 0.821 176.955 176.094 0.067 0.000 1.045 337 V CA -0.265 62.109 62.300 0.124 0.000 0.899 337 V CB 1.178 33.131 31.823 0.216 0.000 1.006 337 V HN 0.878 nan 8.190 nan 0.000 0.470 338 M N 2.859 122.489 119.600 0.051 0.000 2.367 338 M HA 0.293 4.770 4.480 -0.006 0.000 0.256 338 M C 0.395 176.668 176.300 -0.044 0.000 1.091 338 M CA 0.422 55.738 55.300 0.027 0.000 1.049 338 M CB -0.262 32.380 32.600 0.069 0.000 1.406 338 M HN 0.666 nan 8.290 nan 0.000 0.498 339 N N 0.292 118.935 118.700 -0.095 0.000 2.549 339 N HA 0.136 4.872 4.740 -0.006 0.000 0.290 339 N C 0.434 175.875 175.510 -0.114 0.000 1.122 339 N CA 0.169 53.089 53.050 -0.216 0.000 0.885 339 N CB 1.327 39.428 38.487 -0.643 0.000 1.455 339 N HN 0.063 nan 8.380 nan 0.000 0.521 340 T N -0.910 113.615 114.554 -0.049 0.000 3.085 340 T HA -0.040 4.307 4.350 -0.006 0.000 0.263 340 T C 0.987 175.667 174.700 -0.032 0.000 1.127 340 T CA 0.757 62.856 62.100 -0.001 0.000 1.103 340 T CB 0.079 68.985 68.868 0.064 0.000 0.921 340 T HN 0.312 nan 8.240 nan 0.000 0.510 341 D N 1.763 122.120 120.400 -0.073 0.000 2.355 341 D HA 0.205 4.841 4.640 -0.006 0.000 0.218 341 D C 1.266 177.525 176.300 -0.069 0.000 1.004 341 D CA 0.204 54.160 54.000 -0.072 0.000 0.880 341 D CB -0.299 40.451 40.800 -0.083 0.000 0.911 341 D HN 0.546 nan 8.370 nan 0.000 0.528 342 A N 1.105 123.873 122.820 -0.086 0.000 3.197 342 A HA 0.108 4.425 4.320 -0.006 0.000 0.263 342 A C 1.468 179.017 177.584 -0.059 0.000 1.524 342 A CA -0.277 51.722 52.037 -0.062 0.000 1.176 342 A CB -0.347 18.614 19.000 -0.065 0.000 1.096 342 A HN 0.183 nan 8.150 nan 0.000 0.655 343 E N 0.101 120.279 120.200 -0.036 0.000 2.230 343 E HA -0.050 4.297 4.350 -0.006 0.000 0.192 343 E C 1.519 178.117 176.600 -0.004 0.000 0.987 343 E CA 1.250 57.637 56.400 -0.021 0.000 0.841 343 E CB -0.784 28.907 29.700 -0.016 0.000 0.783 343 E HN 0.372 nan 8.360 nan 0.000 0.481 344 G N 2.854 111.659 108.800 0.009 0.000 2.421 344 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.216 344 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.216 344 G C 1.882 176.815 174.900 0.056 0.000 1.171 344 G CA 1.347 46.473 45.100 0.044 0.000 0.775 344 G HN 0.445 nan 8.290 nan 0.000 0.543 345 R N 0.292 120.808 120.500 0.027 0.000 2.152 345 R HA 0.105 4.442 4.340 -0.006 0.000 0.232 345 R C 2.285 178.666 176.300 0.135 0.000 1.117 345 R CA 1.061 57.198 56.100 0.062 0.000 0.981 345 R CB -0.623 29.647 30.300 -0.050 0.000 0.870 345 R HN 0.393 nan 8.270 nan 0.000 0.451 346 L N 1.577 122.830 121.223 0.050 0.000 2.044 346 L HA -0.104 4.233 4.340 -0.006 0.000 0.205 346 L C 2.735 179.631 176.870 0.044 0.000 1.075 346 L CA 1.132 56.023 54.840 0.085 0.000 0.747 346 L CB -0.492 41.585 42.059 0.030 0.000 0.903 346 L HN 0.148 nan 8.230 nan 0.000 0.435 347 V N -2.634 117.307 119.914 0.044 0.000 2.548 347 V HA -0.179 3.937 4.120 -0.006 0.000 0.249 347 V C 2.208 178.348 176.094 0.076 0.000 1.055 347 V CA 1.197 63.532 62.300 0.057 0.000 1.065 347 V CB -0.627 31.232 31.823 0.060 0.000 0.681 347 V HN 0.325 nan 8.190 nan 0.000 0.462 348 L N 0.704 121.977 121.223 0.082 0.000 2.093 348 L HA -0.005 4.332 4.340 -0.006 0.000 0.208 348 L C 3.051 179.947 176.870 0.043 0.000 1.085 348 L CA 1.518 56.421 54.840 0.105 0.000 0.755 348 L CB -0.856 41.284 42.059 0.135 0.000 0.904 348 L HN 0.416 nan 8.230 nan 0.000 0.435 349 A N 0.007 122.764 122.820 -0.106 0.000 1.883 349 A HA -0.269 4.048 4.320 -0.006 0.000 0.217 349 A C 1.949 179.285 177.584 -0.413 0.000 1.186 349 A CA 2.238 53.926 52.037 -0.583 0.000 0.624 349 A CB -0.594 17.721 19.000 -1.141 0.000 0.822 349 A HN 0.340 nan 8.150 nan 0.000 0.444 350 D N -0.353 119.947 120.400 -0.166 0.000 2.144 350 D HA 0.014 4.650 4.640 -0.006 0.000 0.200 350 D C 2.221 178.682 176.300 0.268 0.000 0.978 350 D CA 1.435 55.465 54.000 0.050 0.000 0.833 350 D CB -0.340 40.558 40.800 0.164 0.000 0.961 350 D HN 0.416 nan 8.370 nan 0.000 0.470 351 A N 0.263 123.232 122.820 0.248 0.000 1.898 351 A HA -0.093 4.224 4.320 -0.006 0.000 0.216 351 A C 2.477 180.249 177.584 0.314 0.000 1.181 351 A CA 0.959 53.185 52.037 0.316 0.000 0.620 351 A CB -0.640 18.495 19.000 0.224 0.000 0.819 351 A HN 0.133 nan 8.150 nan 0.000 0.442 352 V N -1.330 118.726 119.914 0.237 0.000 2.358 352 V HA -0.221 3.896 4.120 -0.006 0.000 0.246 352 V C 2.262 178.503 176.094 0.246 0.000 1.047 352 V CA 2.089 64.517 62.300 0.214 0.000 1.035 352 V CB -0.866 31.111 31.823 0.258 0.000 0.658 352 V HN 0.621 nan 8.190 nan 0.000 0.452 353 F N -0.180 119.873 119.950 0.171 0.000 2.134 353 F HA -0.242 4.282 4.527 -0.005 0.000 0.299 353 F C 2.288 178.183 175.800 0.158 0.000 1.097 353 F CA 1.961 60.059 58.000 0.164 0.000 1.264 353 F CB -0.420 38.686 39.000 0.177 0.000 1.001 353 F HN 0.265 nan 8.300 nan 0.000 0.479 354 Y N 0.541 120.965 120.300 0.205 0.000 2.242 354 Y HA -0.095 4.452 4.550 -0.006 0.000 0.291 354 Y C 2.295 178.306 175.900 0.186 0.000 1.137 354 Y CA 1.351 59.560 58.100 0.182 0.000 1.181 354 Y CB -0.878 37.809 38.460 0.379 0.000 0.989 354 Y HN 0.055 nan 8.280 nan 0.000 0.527 355 A N 0.173 123.085 122.820 0.155 0.000 1.972 355 A HA -0.222 4.095 4.320 -0.006 0.000 0.219 355 A C 2.039 179.634 177.584 0.018 0.000 1.169 355 A CA 1.802 53.885 52.037 0.077 0.000 0.635 355 A CB -0.868 18.179 19.000 0.079 0.000 0.810 355 A HN 0.553 nan 8.150 nan 0.000 0.446 356 N N -0.121 118.533 118.700 -0.077 0.000 2.459 356 N HA -0.100 4.636 4.740 -0.006 0.000 0.181 356 N C 1.750 177.137 175.510 -0.206 0.000 1.046 356 N CA 0.888 53.852 53.050 -0.142 0.000 0.904 356 N CB -0.203 38.166 38.487 -0.197 0.000 0.964 356 N HN 0.501 nan 8.380 nan 0.000 0.444 357 Q N -0.890 118.738 119.800 -0.287 0.000 2.170 357 Q HA -0.134 4.202 4.340 -0.006 0.000 0.203 357 Q C 0.937 176.740 176.000 -0.327 0.000 0.976 357 Q CA 0.998 56.588 55.803 -0.354 0.000 0.858 357 Q CB -0.332 28.129 28.738 -0.461 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.180 121.337 120.300 -0.239 0.000 2.632 358 Y HA -0.040 4.506 4.550 -0.006 0.000 0.301 358 Y C 0.316 176.145 175.900 -0.119 0.000 1.172 358 Y CA 0.264 58.263 58.100 -0.168 0.000 1.328 358 Y CB -0.066 38.298 38.460 -0.160 0.000 1.016 358 Y HN 0.174 nan 8.280 nan 0.000 0.529 359 Q N -0.192 119.601 119.800 -0.012 0.000 2.453 359 Q HA -0.193 4.143 4.340 -0.006 0.000 0.350 359 Q C -2.619 173.385 176.000 0.007 0.000 1.447 359 Q CA -0.343 55.445 55.803 -0.025 0.000 0.968 359 Q CB -1.334 27.380 28.738 -0.040 0.000 1.175 359 Q HN 0.264 nan 8.270 nan 0.000 0.354 360 P HA 0.065 nan 4.420 nan 0.000 0.278 360 P C 0.540 177.852 177.300 0.020 0.000 1.258 360 P CA -0.214 62.898 63.100 0.020 0.000 0.811 360 P CB 1.050 32.757 31.700 0.011 0.000 1.063 361 S N 0.043 115.767 115.700 0.041 0.000 2.406 361 S HA 0.075 4.542 4.470 -0.006 0.000 0.228 361 S C 0.728 175.367 174.600 0.065 0.000 1.020 361 S CA 0.543 58.775 58.200 0.054 0.000 0.965 361 S CB -0.318 62.926 63.200 0.073 0.000 0.798 361 S HN 0.394 nan 8.310 nan 0.000 0.488 362 V N 0.427 120.383 119.914 0.070 0.000 3.048 362 V HA 0.550 4.666 4.120 -0.006 0.000 0.303 362 V C -1.997 174.096 176.094 -0.001 0.000 1.214 362 V CA -1.210 61.120 62.300 0.049 0.000 0.984 362 V CB 2.169 34.051 31.823 0.098 0.000 1.054 362 V HN 0.433 nan 8.190 nan 0.000 0.430 363 I N 6.279 126.796 120.570 -0.088 0.000 2.378 363 I HA 0.537 4.703 4.170 -0.006 0.000 0.291 363 I C -0.354 175.637 176.117 -0.210 0.000 0.992 363 I CA -0.391 60.789 61.300 -0.199 0.000 1.154 363 I CB 1.845 39.588 38.000 -0.429 0.000 1.315 363 I HN 0.464 nan 8.210 nan 0.000 0.448 364 M N 5.812 125.354 119.600 -0.097 0.000 2.190 364 M HA 0.306 4.782 4.480 -0.006 0.000 0.312 364 M C -1.289 174.949 176.300 -0.103 0.000 0.990 364 M CA -0.685 54.558 55.300 -0.095 0.000 0.927 364 M CB 1.844 34.449 32.600 0.007 0.000 1.571 364 M HN 0.532 nan 8.290 nan 0.000 0.427 365 D N 1.702 122.030 120.400 -0.120 0.000 2.252 365 D HA 0.673 5.310 4.640 -0.006 0.000 0.245 365 D C -1.397 174.792 176.300 -0.185 0.000 1.009 365 D CA -0.387 53.629 54.000 0.026 0.000 0.870 365 D CB 1.189 42.151 40.800 0.271 0.000 1.251 365 D HN 0.279 nan 8.370 nan 0.000 0.460 366 F N 0.943 121.061 119.950 0.279 0.000 2.507 366 F HA 0.723 5.247 4.527 -0.006 0.000 0.328 366 F C 0.002 175.919 175.800 0.196 0.000 1.136 366 F CA -0.752 57.390 58.000 0.237 0.000 0.930 366 F CB 2.337 41.431 39.000 0.157 0.000 1.166 366 F HN 0.690 nan 8.300 nan 0.000 0.436 367 A N 0.760 123.769 122.820 0.316 0.000 2.566 367 A HA 0.648 4.964 4.320 -0.006 0.000 0.297 367 A C -0.528 177.170 177.584 0.189 0.000 1.059 367 A CA -0.880 51.305 52.037 0.246 0.000 0.691 367 A CB 1.068 20.231 19.000 0.273 0.000 1.282 367 A HN 0.708 nan 8.150 nan 0.000 0.401 368 T N 1.573 116.215 114.554 0.147 0.000 3.364 368 T HA 0.448 4.795 4.350 -0.006 0.000 0.323 368 T C 0.857 175.619 174.700 0.104 0.000 1.323 368 T CA -0.323 61.841 62.100 0.107 0.000 1.073 368 T CB -0.588 68.326 68.868 0.077 0.000 1.150 368 T HN 0.463 nan 8.240 nan 0.000 0.727 369 L N 1.736 123.040 121.223 0.134 0.000 2.115 369 L HA 0.192 4.528 4.340 -0.006 0.000 0.200 369 L C 1.009 177.939 176.870 0.099 0.000 1.094 369 L CA 0.585 55.504 54.840 0.132 0.000 0.769 369 L CB -0.205 41.975 42.059 0.201 0.000 0.931 369 L HN 0.510 nan 8.230 nan 0.000 0.455 370 T N -1.076 113.547 114.554 0.116 0.000 2.823 370 T HA 0.351 4.698 4.350 -0.006 0.000 0.279 370 T C 0.823 175.571 174.700 0.080 0.000 0.998 370 T CA -0.199 61.961 62.100 0.099 0.000 0.994 370 T CB 1.875 70.818 68.868 0.126 0.000 0.960 370 T HN 0.289 nan 8.240 nan 0.000 0.448 371 G N 1.087 109.923 108.800 0.060 0.000 2.422 371 G HA2 -0.003 3.954 3.960 -0.006 0.000 0.218 371 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.218 371 G C 1.635 176.567 174.900 0.053 0.000 1.140 371 G CA 0.613 45.740 45.100 0.046 0.000 0.775 371 G HN 0.825 nan 8.290 nan 0.000 0.545 372 A N 1.148 124.009 122.820 0.067 0.000 1.972 372 A HA 0.288 4.604 4.320 -0.006 0.000 0.219 372 A C 2.756 180.394 177.584 0.090 0.000 1.169 372 A CA 2.022 54.102 52.037 0.072 0.000 0.635 372 A CB -0.587 18.460 19.000 0.078 0.000 0.810 372 A HN 0.685 nan 8.150 nan 0.000 0.446 373 A N 0.057 122.947 122.820 0.116 0.000 1.933 373 A HA -0.068 4.248 4.320 -0.006 0.000 0.218 373 A C 2.073 179.703 177.584 0.077 0.000 1.175 373 A CA 1.484 53.599 52.037 0.130 0.000 0.628 373 A CB -0.556 18.548 19.000 0.173 0.000 0.814 373 A HN 0.511 nan 8.150 nan 0.000 0.444 374 I N -0.418 120.185 120.570 0.055 0.000 2.252 374 I HA -0.186 3.981 4.170 -0.006 0.000 0.245 374 I C 2.244 178.375 176.117 0.023 0.000 1.102 374 I CA 0.965 62.281 61.300 0.027 0.000 1.385 374 I CB -0.320 37.690 38.000 0.015 0.000 1.064 374 I HN 0.134 nan 8.210 nan 0.000 0.414 375 V N 1.119 121.051 119.914 0.030 0.000 2.407 375 V HA -0.277 3.839 4.120 -0.006 0.000 0.248 375 V C 2.682 178.788 176.094 0.021 0.000 1.055 375 V CA 1.927 64.240 62.300 0.023 0.000 1.049 375 V CB -1.065 30.774 31.823 0.026 0.000 0.662 375 V HN 0.482 nan 8.190 nan 0.000 0.455 376 A N -0.258 122.582 122.820 0.033 0.000 1.841 376 A HA -0.030 4.287 4.320 -0.006 0.000 0.214 376 A C 2.037 179.624 177.584 0.004 0.000 1.195 376 A CA 1.674 53.727 52.037 0.027 0.000 0.611 376 A CB -0.319 18.712 19.000 0.052 0.000 0.835 376 A HN 0.498 nan 8.150 nan 0.000 0.443 377 L N -1.747 119.483 121.223 0.011 0.000 2.731 377 L HA 0.410 4.746 4.340 -0.006 0.000 0.240 377 L C 1.024 177.893 176.870 -0.003 0.000 1.120 377 L CA 0.221 55.059 54.840 -0.003 0.000 0.913 377 L CB -0.069 42.011 42.059 0.035 0.000 1.213 377 L HN 0.673 nan 8.230 nan 0.000 0.515 378 G N 0.806 109.605 108.800 -0.000 0.000 2.712 378 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.683 378 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.683 378 G C -0.200 174.692 174.900 -0.013 0.000 1.320 378 G CA -0.033 45.064 45.100 -0.005 0.000 0.847 378 G HN 0.214 nan 8.290 nan 0.000 0.553 379 D N -0.587 119.798 120.400 -0.024 0.000 2.317 379 D HA 0.050 4.686 4.640 -0.006 0.000 0.211 379 D C 1.825 178.072 176.300 -0.089 0.000 0.966 379 D CA 1.624 55.595 54.000 -0.048 0.000 0.876 379 D CB 0.156 40.932 40.800 -0.040 0.000 0.927 379 D HN 0.494 nan 8.370 nan 0.000 0.519 380 D N -1.027 119.335 120.400 -0.063 0.000 2.369 380 D HA 0.058 4.695 4.640 -0.006 0.000 0.211 380 D C -0.144 176.111 176.300 -0.076 0.000 1.077 380 D CA -0.016 53.936 54.000 -0.080 0.000 0.842 380 D CB 0.030 40.825 40.800 -0.009 0.000 0.947 380 D HN 0.051 nan 8.370 nan 0.000 0.509 381 K N 0.169 120.543 120.400 -0.042 0.000 2.318 381 K HA 0.739 5.056 4.320 -0.006 0.000 0.249 381 K C -0.876 175.727 176.600 0.006 0.000 0.942 381 K CA -1.008 55.320 56.287 0.068 0.000 0.808 381 K CB 2.676 35.309 32.500 0.222 0.000 1.189 381 K HN 0.016 nan 8.250 nan 0.000 0.428 382 A N 1.193 124.069 122.820 0.093 0.000 2.303 382 A HA 0.714 5.031 4.320 -0.006 0.000 0.317 382 A C -0.674 177.003 177.584 0.156 0.000 1.149 382 A CA -0.628 51.483 52.037 0.123 0.000 0.822 382 A CB 0.947 20.126 19.000 0.297 0.000 1.131 382 A HN 0.736 nan 8.150 nan 0.000 0.493 383 A N 1.037 123.927 122.820 0.117 0.000 2.274 383 A HA 0.689 5.005 4.320 -0.006 0.000 0.309 383 A C 0.225 177.758 177.584 -0.084 0.000 1.226 383 A CA 0.170 52.202 52.037 -0.008 0.000 0.853 383 A CB 0.302 19.318 19.000 0.027 0.000 1.146 383 A HN 2.024 nan 8.150 nan 0.000 0.518 384 A N 2.189 124.846 122.820 -0.273 0.000 2.330 384 A HA 0.846 5.162 4.320 -0.006 0.000 0.327 384 A C -1.078 176.160 177.584 -0.576 0.000 1.155 384 A CA -0.377 51.469 52.037 -0.319 0.000 0.803 384 A CB 0.471 19.391 19.000 -0.133 0.000 1.208 384 A HN 0.700 nan 8.150 nan 0.000 0.477 385 F N 0.721 120.543 119.950 -0.212 0.000 2.529 385 F HA 0.514 5.037 4.527 -0.006 0.000 0.320 385 F C 0.204 175.903 175.800 -0.169 0.000 1.118 385 F CA -0.539 57.393 58.000 -0.114 0.000 0.915 385 F CB 2.341 41.333 39.000 -0.014 0.000 1.161 385 F HN 0.707 nan 8.300 nan 0.000 0.445 386 E N 0.399 120.622 120.200 0.039 0.000 2.202 386 E HA 0.651 4.997 4.350 -0.006 0.000 0.272 386 E C -0.988 175.617 176.600 0.008 0.000 0.951 386 E CA -0.909 55.484 56.400 -0.011 0.000 0.813 386 E CB 2.044 31.726 29.700 -0.029 0.000 1.151 386 E HN 0.336 nan 8.360 nan 0.000 0.398 387 S N 2.775 118.474 115.700 -0.002 0.000 2.775 387 S HA 0.350 4.817 4.470 -0.006 0.000 0.277 387 S C -0.873 173.739 174.600 0.020 0.000 1.156 387 S CA -0.426 57.772 58.200 -0.004 0.000 1.081 387 S CB -0.929 62.241 63.200 -0.049 0.000 1.054 387 S HN 0.760 nan 8.310 nan 0.000 0.482 388 N N 1.992 120.700 118.700 0.013 0.000 2.741 388 N HA -0.169 4.567 4.740 -0.006 0.000 0.250 388 N C -0.447 175.077 175.510 0.024 0.000 1.115 388 N CA 1.056 54.116 53.050 0.017 0.000 0.724 388 N CB -1.383 37.114 38.487 0.016 0.000 1.090 388 N HN 0.635 nan 8.380 nan 0.000 0.558 389 S N -2.121 113.591 115.700 0.019 0.000 2.598 389 S HA 0.286 4.753 4.470 -0.006 0.000 0.209 389 S C 0.563 175.168 174.600 0.009 0.000 1.029 389 S CA -0.872 57.339 58.200 0.019 0.000 1.172 389 S CB 0.997 64.206 63.200 0.015 0.000 1.427 389 S HN 0.269 nan 8.310 nan 0.000 0.418 390 K N 0.978 121.387 120.400 0.014 0.000 2.097 390 K HA -0.023 4.294 4.320 -0.006 0.000 0.206 390 K C 1.543 178.156 176.600 0.021 0.000 1.049 390 K CA 1.738 58.033 56.287 0.012 0.000 0.933 390 K CB -0.184 32.325 32.500 0.016 0.000 0.717 390 K HN 0.431 nan 8.250 nan 0.000 0.442 391 V N 1.294 121.230 119.914 0.035 0.000 2.283 391 V HA -0.231 3.886 4.120 -0.006 0.000 0.243 391 V C 2.176 178.313 176.094 0.073 0.000 1.039 391 V CA 1.639 63.970 62.300 0.053 0.000 1.016 391 V CB -0.299 31.560 31.823 0.060 0.000 0.650 391 V HN 0.294 nan 8.190 nan 0.000 0.449 392 I N -0.347 120.271 120.570 0.080 0.000 2.286 392 I HA -0.246 3.920 4.170 -0.006 0.000 0.248 392 I C 2.383 178.505 176.117 0.009 0.000 1.115 392 I CA 1.269 62.630 61.300 0.101 0.000 1.392 392 I CB -0.355 37.701 38.000 0.094 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.154 122.366 121.223 -0.018 0.000 2.017 393 L HA -0.207 4.129 4.340 -0.006 0.000 0.208 393 L C 2.076 178.945 176.870 -0.002 0.000 1.073 393 L CA 1.972 56.790 54.840 -0.037 0.000 0.745 393 L CB -0.846 41.180 42.059 -0.055 0.000 0.894 393 L HN 0.157 nan 8.230 nan 0.000 0.432 394 N N 0.147 118.858 118.700 0.018 0.000 2.149 394 N HA -0.196 4.541 4.740 -0.006 0.000 0.188 394 N C 1.486 177.023 175.510 0.045 0.000 1.019 394 N CA 1.550 54.617 53.050 0.028 0.000 0.857 394 N CB -0.397 38.111 38.487 0.035 0.000 0.997 394 N HN 0.442 nan 8.380 nan 0.000 0.426 395 D N 0.117 120.564 120.400 0.079 0.000 2.117 395 D HA -0.049 4.587 4.640 -0.006 0.000 0.197 395 D C 2.010 178.378 176.300 0.113 0.000 0.987 395 D CA 0.630 54.707 54.000 0.128 0.000 0.829 395 D CB -0.184 40.760 40.800 0.240 0.000 0.961 395 D HN 0.318 nan 8.370 nan 0.000 0.460 396 I N 0.480 121.080 120.570 0.051 0.000 2.286 396 I HA -0.190 3.977 4.170 -0.006 0.000 0.245 396 I C 2.325 178.441 176.117 -0.003 0.000 1.104 396 I CA 0.509 61.811 61.300 0.003 0.000 1.397 396 I CB -0.059 37.904 38.000 -0.061 0.000 1.072 396 I HN -0.050 nan 8.210 nan 0.000 0.417 397 L N -0.107 121.111 121.223 -0.009 0.000 2.131 397 L HA -0.226 4.111 4.340 -0.006 0.000 0.210 397 L C 2.671 179.504 176.870 -0.062 0.000 1.092 397 L CA 1.081 55.886 54.840 -0.059 0.000 0.759 397 L CB -0.584 41.442 42.059 -0.055 0.000 0.903 397 L HN 0.334 nan 8.230 nan 0.000 0.435 398 Q N 0.093 119.884 119.800 -0.015 0.000 2.049 398 Q HA -0.117 4.220 4.340 -0.006 0.000 0.198 398 Q C 2.376 178.367 176.000 -0.015 0.000 0.971 398 Q CA 1.563 57.362 55.803 -0.006 0.000 0.833 398 Q CB -0.137 28.613 28.738 0.021 0.000 0.896 398 Q HN 0.520 nan 8.270 nan 0.000 0.434 399 I N 1.004 121.577 120.570 0.004 0.000 2.163 399 I HA -0.320 3.847 4.170 -0.006 0.000 0.243 399 I C 2.525 178.608 176.117 -0.056 0.000 1.085 399 I CA 1.532 62.828 61.300 -0.006 0.000 1.347 399 I CB -0.393 37.641 38.000 0.057 0.000 1.044 399 I HN 0.196 nan 8.210 nan 0.000 0.408 400 S N 0.370 116.027 115.700 -0.073 0.000 2.368 400 S HA -0.208 4.258 4.470 -0.006 0.000 0.225 400 S C 2.120 176.663 174.600 -0.095 0.000 1.030 400 S CA 1.394 59.526 58.200 -0.115 0.000 0.999 400 S CB -0.906 62.209 63.200 -0.142 0.000 0.844 400 S HN 0.561 nan 8.310 nan 0.000 0.459 401 S N 1.435 117.083 115.700 -0.086 0.000 2.474 401 S HA 0.008 4.474 4.470 -0.006 0.000 0.235 401 S C 1.552 176.143 174.600 -0.015 0.000 0.997 401 S CA 0.842 59.013 58.200 -0.048 0.000 0.949 401 S CB -0.499 62.674 63.200 -0.046 0.000 0.766 401 S HN 0.721 nan 8.310 nan 0.000 0.517 402 E N 0.723 120.893 120.200 -0.048 0.000 2.400 402 E HA 0.066 4.413 4.350 -0.006 0.000 0.195 402 E C 1.129 177.624 176.600 -0.175 0.000 1.012 402 E CA 0.707 57.060 56.400 -0.080 0.000 0.875 402 E CB 0.486 30.127 29.700 -0.099 0.000 0.859 402 E HN 0.634 nan 8.360 nan 0.000 0.498 403 V N -1.783 118.047 119.914 -0.139 0.000 3.043 403 V HA 0.228 4.344 4.120 -0.006 0.000 0.357 403 V C -0.180 175.998 176.094 0.140 0.000 1.372 403 V CA -0.100 62.113 62.300 -0.144 0.000 1.214 403 V CB -0.168 31.551 31.823 -0.173 0.000 1.224 403 V HN 0.075 nan 8.190 nan 0.000 0.507 404 D N 1.039 121.539 120.400 0.167 0.000 2.723 404 D HA -0.211 4.426 4.640 -0.006 0.000 0.236 404 D C 0.010 176.377 176.300 0.113 0.000 1.138 404 D CA 1.366 55.477 54.000 0.186 0.000 0.676 404 D CB -1.041 39.920 40.800 0.269 0.000 1.069 404 D HN 0.859 nan 8.370 nan 0.000 0.430 405 E N 0.353 120.562 120.200 0.016 0.000 2.220 405 E HA 0.279 4.625 4.350 -0.006 0.000 0.256 405 E C 0.034 176.668 176.600 0.058 0.000 0.881 405 E CA -0.711 55.656 56.400 -0.055 0.000 0.766 405 E CB 1.138 30.556 29.700 -0.469 0.000 1.187 405 E HN 0.274 nan 8.360 nan 0.000 0.419 406 M N 3.296 123.063 119.600 0.278 0.000 2.266 406 M HA 0.197 4.673 4.480 -0.006 0.000 0.340 406 M C -0.717 175.674 176.300 0.151 0.000 1.486 406 M CA -0.120 55.285 55.300 0.176 0.000 1.209 406 M CB 0.356 33.152 32.600 0.326 0.000 1.714 406 M HN 0.136 nan 8.290 nan 0.000 0.459 407 V N 4.963 124.741 119.914 -0.226 0.000 2.638 407 V HA 0.601 4.717 4.120 -0.006 0.000 0.306 407 V C -0.882 174.891 176.094 -0.534 0.000 1.052 407 V CA -0.667 61.553 62.300 -0.135 0.000 0.885 407 V CB 1.850 33.669 31.823 -0.008 0.000 0.999 407 V HN 0.586 nan 8.190 nan 0.000 0.424 408 F N 1.077 121.055 119.950 0.045 0.000 2.599 408 F HA 0.503 5.026 4.527 -0.006 0.000 0.311 408 F C 0.208 175.947 175.800 -0.102 0.000 1.076 408 F CA -0.732 57.260 58.000 -0.014 0.000 0.937 408 F CB 1.931 40.923 39.000 -0.013 0.000 1.282 408 F HN 0.477 nan 8.300 nan 0.000 0.460 409 E N 2.652 122.897 120.200 0.075 0.000 2.313 409 E HA 0.530 4.877 4.350 -0.006 0.000 0.276 409 E C -1.449 175.048 176.600 -0.173 0.000 1.031 409 E CA -0.253 56.082 56.400 -0.109 0.000 0.857 409 E CB 0.862 30.527 29.700 -0.058 0.000 1.040 409 E HN 0.543 nan 8.360 nan 0.000 0.408 410 L N 5.646 126.609 121.223 -0.434 0.000 2.341 410 L HA 0.557 4.894 4.340 -0.006 0.000 0.267 410 L C -2.204 174.584 176.870 -0.136 0.000 1.009 410 L CA -2.257 52.392 54.840 -0.320 0.000 0.819 410 L CB 2.033 43.842 42.059 -0.417 0.000 1.323 410 L HN 0.528 nan 8.230 nan 0.000 0.425 411 P HA 0.386 nan 4.420 nan 0.000 0.282 411 P C -1.081 176.359 177.300 0.233 0.000 1.259 411 P CA -0.377 62.799 63.100 0.128 0.000 0.826 411 P CB 1.460 33.207 31.700 0.078 0.000 1.064 412 I N 1.408 122.076 120.570 0.164 0.000 2.390 412 I HA 0.271 4.438 4.170 -0.006 0.000 0.283 412 I C 1.062 177.206 176.117 0.045 0.000 1.016 412 I CA -0.350 61.007 61.300 0.095 0.000 1.151 412 I CB 1.547 39.576 38.000 0.048 0.000 1.293 412 I HN 0.351 nan 8.210 nan 0.000 0.458 413 T N 1.879 116.454 114.554 0.036 0.000 2.922 413 T HA 0.575 4.922 4.350 -0.006 0.000 0.281 413 T C 1.299 176.000 174.700 0.002 0.000 1.005 413 T CA -0.104 62.010 62.100 0.022 0.000 0.982 413 T CB 1.775 70.662 68.868 0.032 0.000 1.158 413 T HN 0.479 nan 8.240 nan 0.000 0.566 414 A N 0.466 123.288 122.820 0.002 0.000 1.978 414 A HA -0.027 4.290 4.320 -0.006 0.000 0.220 414 A C 2.382 179.960 177.584 -0.010 0.000 1.170 414 A CA 2.406 54.439 52.037 -0.007 0.000 0.636 414 A CB -1.934 17.067 19.000 0.001 0.000 0.810 414 A HN 0.928 nan 8.150 nan 0.000 0.448 415 T N -0.044 114.516 114.554 0.009 0.000 2.635 415 T HA -0.166 4.180 4.350 -0.006 0.000 0.267 415 T C 1.821 176.522 174.700 0.002 0.000 1.040 415 T CA 1.984 64.098 62.100 0.024 0.000 1.156 415 T CB -0.277 68.619 68.868 0.047 0.000 0.863 415 T HN 0.620 nan 8.240 nan 0.000 0.430 416 E N 0.521 120.717 120.200 -0.007 0.000 2.107 416 E HA 0.054 4.401 4.350 -0.006 0.000 0.191 416 E C 2.395 178.900 176.600 -0.157 0.000 0.982 416 E CA 0.645 57.015 56.400 -0.050 0.000 0.809 416 E CB -0.133 29.541 29.700 -0.044 0.000 0.756 416 E HN 0.299 nan 8.360 nan 0.000 0.459 417 R N -0.143 120.283 120.500 -0.124 0.000 2.120 417 R HA -0.037 4.299 4.340 -0.006 0.000 0.234 417 R C 2.012 178.208 176.300 -0.174 0.000 1.123 417 R CA 1.180 57.194 56.100 -0.143 0.000 0.975 417 R CB -0.119 30.130 30.300 -0.085 0.000 0.866 417 R HN 0.167 nan 8.270 nan 0.000 0.446 418 A N 0.122 122.844 122.820 -0.162 0.000 1.943 418 A HA -0.076 4.240 4.320 -0.006 0.000 0.213 418 A C 2.036 179.324 177.584 -0.494 0.000 1.181 418 A CA 1.209 53.114 52.037 -0.221 0.000 0.653 418 A CB -0.201 18.734 19.000 -0.109 0.000 0.833 418 A HN 0.381 nan 8.150 nan 0.000 0.451 419 S N 0.802 116.250 115.700 -0.420 0.000 2.481 419 S HA -0.088 4.379 4.470 -0.006 0.000 0.231 419 S C 1.733 176.282 174.600 -0.085 0.000 0.996 419 S CA 0.934 58.859 58.200 -0.460 0.000 0.942 419 S CB -0.936 62.318 63.200 0.088 0.000 0.768 419 S HN 0.775 nan 8.310 nan 0.000 0.520 420 I N -1.312 119.120 120.570 -0.231 0.000 3.001 420 I HA 0.133 4.300 4.170 -0.006 0.000 0.268 420 I C 1.613 177.681 176.117 -0.082 0.000 1.267 420 I CA 0.878 62.047 61.300 -0.218 0.000 1.472 420 I CB -0.308 37.411 38.000 -0.468 0.000 1.089 420 I HN 0.079 nan 8.210 nan 0.000 0.468 421 K N 0.073 120.371 120.400 -0.170 0.000 2.358 421 K HA 0.192 4.508 4.320 -0.006 0.000 0.197 421 K C -0.079 176.549 176.600 0.046 0.000 1.025 421 K CA -0.028 56.203 56.287 -0.094 0.000 1.104 421 K CB -0.002 32.420 32.500 -0.131 0.000 0.855 421 K HN 0.482 nan 8.250 nan 0.000 0.531 422 H N 0.748 119.863 119.070 0.074 0.000 3.220 422 H HA 0.102 4.656 4.556 -0.003 0.000 0.225 422 H C -0.366 175.000 175.328 0.064 0.000 1.869 422 H CA -0.447 55.640 56.048 0.064 0.000 1.428 422 H CB 0.211 30.016 29.762 0.071 0.000 1.792 422 H HN -0.077 nan 8.280 nan 0.000 0.595 423 S N 0.589 116.386 115.700 0.161 0.000 2.500 423 S HA 0.078 4.545 4.470 -0.006 0.000 0.301 423 S C 0.631 175.271 174.600 0.066 0.000 1.092 423 S CA -0.974 57.288 58.200 0.103 0.000 1.030 423 S CB 1.183 64.440 63.200 0.094 0.000 1.031 423 S HN 0.446 nan 8.310 nan 0.000 0.483 424 D N 3.292 123.718 120.400 0.042 0.000 2.363 424 D HA 0.099 4.736 4.640 -0.006 0.000 0.220 424 D C 1.151 177.460 176.300 0.016 0.000 0.994 424 D CA 0.602 54.616 54.000 0.022 0.000 0.890 424 D CB 0.363 41.169 40.800 0.010 0.000 0.906 424 D HN 0.608 nan 8.370 nan 0.000 0.530 425 I N -1.178 119.403 120.570 0.018 0.000 4.228 425 I HA 0.223 4.389 4.170 -0.006 0.000 0.298 425 I C 0.247 176.370 176.117 0.011 0.000 1.206 425 I CA -0.004 61.300 61.300 0.007 0.000 1.322 425 I CB 0.578 38.575 38.000 -0.005 0.000 1.411 425 I HN -0.192 nan 8.210 nan 0.000 0.454 426 A N 0.276 123.111 122.820 0.024 0.000 2.282 426 A HA 0.342 4.659 4.320 -0.006 0.000 0.324 426 A C 0.326 177.928 177.584 0.030 0.000 1.119 426 A CA -0.274 51.780 52.037 0.029 0.000 0.880 426 A CB 0.392 19.420 19.000 0.047 0.000 1.294 426 A HN 0.299 nan 8.150 nan 0.000 0.493 427 D N -0.636 119.777 120.400 0.021 0.000 2.144 427 D HA 0.023 4.660 4.640 -0.006 0.000 0.200 427 D C 0.272 176.562 176.300 -0.017 0.000 0.978 427 D CA 1.516 55.512 54.000 -0.006 0.000 0.833 427 D CB -0.052 40.733 40.800 -0.025 0.000 0.961 427 D HN 0.379 nan 8.370 nan 0.000 0.470 428 L N -0.392 120.852 121.223 0.034 0.000 2.350 428 L HA 0.508 4.845 4.340 -0.006 0.000 0.260 428 L C -0.711 176.286 176.870 0.212 0.000 1.015 428 L CA -0.915 53.974 54.840 0.081 0.000 0.821 428 L CB 3.239 45.321 42.059 0.039 0.000 1.370 428 L HN -0.313 nan 8.230 nan 0.000 0.416 429 V N 1.319 121.409 119.914 0.294 0.000 2.735 429 V HA 0.366 4.482 4.120 -0.006 0.000 0.310 429 V C -0.009 176.321 176.094 0.393 0.000 1.061 429 V CA -0.476 62.005 62.300 0.302 0.000 0.913 429 V CB 2.041 34.006 31.823 0.237 0.000 1.005 429 V HN 0.966 nan 8.190 nan 0.000 0.428 430 N N 4.228 123.037 118.700 0.181 0.000 2.336 430 N HA 0.084 4.821 4.740 -0.006 0.000 0.189 430 N C 0.048 175.615 175.510 0.094 0.000 1.113 430 N CA 0.186 53.163 53.050 -0.121 0.000 0.858 430 N CB 0.079 38.407 38.487 -0.264 0.000 0.970 430 N HN 0.809 nan 8.380 nan 0.000 0.471 431 H N -1.043 117.987 119.070 -0.066 0.000 3.038 431 H HA 0.245 4.797 4.556 -0.007 0.000 0.362 431 H C -1.609 173.378 175.328 -0.568 0.000 1.167 431 H CA -0.333 55.497 56.048 -0.363 0.000 1.197 431 H CB 2.451 32.096 29.762 -0.195 0.000 1.840 431 H HN 0.016 nan 8.280 nan 0.000 0.540 432 T N 2.242 115.949 114.554 -1.411 0.000 2.885 432 T HA 0.203 4.550 4.350 -0.006 0.000 0.285 432 T C 0.581 174.783 174.700 -0.830 0.000 1.019 432 T CA -0.643 60.889 62.100 -0.947 0.000 1.010 432 T CB 0.879 69.209 68.868 -0.897 0.000 1.022 432 T HN 0.671 nan 8.240 nan 0.000 0.466 433 N N 2.260 120.727 118.700 -0.389 0.000 2.422 433 N HA 0.119 4.856 4.740 -0.006 0.000 0.181 433 N C 1.056 176.467 175.510 -0.165 0.000 1.080 433 N CA 0.113 53.034 53.050 -0.215 0.000 0.893 433 N CB 0.097 38.534 38.487 -0.083 0.000 0.973 433 N HN 0.755 nan 8.380 nan 0.000 0.456 434 G N 0.281 108.974 108.800 -0.178 0.000 2.621 434 G HA2 0.174 4.131 3.960 -0.006 0.000 0.271 434 G HA3 0.174 4.131 3.960 -0.006 0.000 0.271 434 G C 0.392 175.229 174.900 -0.105 0.000 1.236 434 G CA -0.268 44.770 45.100 -0.104 0.000 0.958 434 G HN -0.025 nan 8.290 nan 0.000 0.512 435 Q N -1.209 118.563 119.800 -0.047 0.000 2.189 435 Q HA 0.466 4.803 4.340 -0.006 0.000 0.193 435 Q C 0.941 176.942 176.000 0.002 0.000 1.034 435 Q CA 0.259 56.048 55.803 -0.023 0.000 1.062 435 Q CB 0.509 29.246 28.738 -0.001 0.000 1.118 435 Q HN 1.407 nan 8.270 nan 0.000 0.569 436 G N 0.716 109.535 108.800 0.031 0.000 2.272 436 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.280 436 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.280 436 G C 0.659 175.613 174.900 0.090 0.000 1.067 436 G CA 0.757 45.901 45.100 0.073 0.000 0.902 436 G HN 0.522 nan 8.290 nan 0.000 0.500 437 K N -0.265 120.167 120.400 0.053 0.000 2.148 437 K HA 0.128 4.444 4.320 -0.006 0.000 0.204 437 K C 2.949 179.620 176.600 0.118 0.000 1.050 437 K CA 1.313 57.626 56.287 0.043 0.000 0.942 437 K CB -0.124 32.372 32.500 -0.006 0.000 0.724 437 K HN 0.584 nan 8.250 nan 0.000 0.446 438 A N 1.445 124.346 122.820 0.134 0.000 1.930 438 A HA -0.110 4.206 4.320 -0.006 0.000 0.217 438 A C 2.069 179.683 177.584 0.050 0.000 1.175 438 A CA 1.143 53.276 52.037 0.161 0.000 0.627 438 A CB -0.540 18.630 19.000 0.284 0.000 0.815 438 A HN 0.146 nan 8.150 nan 0.000 0.443 439 L N -2.300 119.004 121.223 0.135 0.000 2.093 439 L HA -0.096 4.241 4.340 -0.006 0.000 0.208 439 L C 2.480 179.332 176.870 -0.029 0.000 1.085 439 L CA 1.417 56.300 54.840 0.072 0.000 0.755 439 L CB -0.732 41.436 42.059 0.182 0.000 0.904 439 L HN 0.435 nan 8.230 nan 0.000 0.435 440 F N 1.461 121.366 119.950 -0.075 0.000 2.075 440 F HA -0.230 4.295 4.527 -0.003 0.000 0.297 440 F C 2.546 178.296 175.800 -0.084 0.000 1.113 440 F CA 1.398 59.355 58.000 -0.070 0.000 1.218 440 F CB -0.249 38.712 39.000 -0.065 0.000 0.984 440 F HN -0.011 nan 8.300 nan 0.000 0.472 441 A N 0.385 123.289 122.820 0.139 0.000 1.908 441 A HA -0.134 4.183 4.320 -0.006 0.000 0.218 441 A C 2.399 179.828 177.584 -0.258 0.000 1.181 441 A CA 2.020 54.061 52.037 0.006 0.000 0.627 441 A CB -1.619 17.398 19.000 0.027 0.000 0.818 441 A HN 0.537 nan 8.150 nan 0.000 0.445 442 A N -0.948 121.572 122.820 -0.500 0.000 1.902 442 A HA -0.101 4.216 4.320 -0.006 0.000 0.217 442 A C 2.488 179.789 177.584 -0.472 0.000 1.181 442 A CA 2.162 53.739 52.037 -0.768 0.000 0.623 442 A CB -1.011 17.191 19.000 -1.331 0.000 0.818 442 A HN 0.585 nan 8.150 nan 0.000 0.443 443 S N -1.632 113.857 115.700 -0.351 0.000 2.383 443 S HA -0.174 4.293 4.470 -0.006 0.000 0.229 443 S C 1.748 176.209 174.600 -0.232 0.000 1.030 443 S CA 1.644 59.678 58.200 -0.276 0.000 1.002 443 S CB -0.525 62.493 63.200 -0.302 0.000 0.829 443 S HN 0.549 nan 8.310 nan 0.000 0.467 444 F N 1.673 121.391 119.950 -0.386 0.000 2.102 444 F HA -0.052 4.472 4.527 -0.006 0.000 0.298 444 F C 2.127 177.950 175.800 0.038 0.000 1.105 444 F CA 1.612 59.483 58.000 -0.215 0.000 1.239 444 F CB -0.434 38.441 39.000 -0.208 0.000 0.991 444 F HN 0.056 nan 8.300 nan 0.000 0.474 445 V N 0.038 120.002 119.914 0.082 0.000 2.307 445 V HA -0.292 3.825 4.120 -0.006 0.000 0.245 445 V C 2.478 178.580 176.094 0.013 0.000 1.045 445 V CA 2.305 64.629 62.300 0.041 0.000 1.024 445 V CB -1.359 30.344 31.823 -0.200 0.000 0.651 445 V HN 0.589 nan 8.190 nan 0.000 0.449 446 T N -2.337 112.068 114.554 -0.248 0.000 3.072 446 T HA -0.206 4.140 4.350 -0.006 0.000 0.266 446 T C 1.675 176.331 174.700 -0.074 0.000 1.127 446 T CA 1.433 63.318 62.100 -0.358 0.000 1.107 446 T CB -0.602 67.990 68.868 -0.460 0.000 0.910 446 T HN 0.660 nan 8.240 nan 0.000 0.513 447 H N 0.578 119.558 119.070 -0.151 0.000 2.387 447 H HA 0.059 4.612 4.556 -0.005 0.000 0.299 447 H C 1.113 176.296 175.328 -0.242 0.000 1.090 447 H CA 1.301 57.188 56.048 -0.268 0.000 1.332 447 H CB -0.534 28.927 29.762 -0.502 0.000 1.386 447 H HN 0.470 nan 8.280 nan 0.000 0.516 448 F N 0.024 119.935 119.950 -0.064 0.000 2.811 448 F HA 0.042 4.566 4.527 -0.007 0.000 0.301 448 F C 2.307 178.174 175.800 0.112 0.000 1.151 448 F CA 0.695 58.714 58.000 0.031 0.000 1.412 448 F CB 0.082 39.152 39.000 0.116 0.000 1.113 448 F HN 0.276 nan 8.300 nan 0.000 0.579 449 S N -1.515 114.310 115.700 0.210 0.000 2.524 449 S HA 0.438 4.904 4.470 -0.006 0.000 0.216 449 S C 1.659 176.275 174.600 0.026 0.000 0.987 449 S CA 0.236 58.527 58.200 0.152 0.000 0.909 449 S CB -0.346 63.033 63.200 0.298 0.000 0.781 449 S HN 0.502 nan 8.310 nan 0.000 0.521 450 G N 2.234 111.001 108.800 -0.056 0.000 2.536 450 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.280 450 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.280 450 G C 0.374 175.236 174.900 -0.063 0.000 1.152 450 G CA 0.444 45.483 45.100 -0.100 0.000 0.970 450 G HN 0.387 nan 8.290 nan 0.000 0.549 451 Q N 1.175 120.949 119.800 -0.044 0.000 2.319 451 Q HA 0.201 4.538 4.340 -0.006 0.000 0.202 451 Q C 1.051 177.048 176.000 -0.006 0.000 0.896 451 Q CA 0.788 56.576 55.803 -0.026 0.000 0.942 451 Q CB 0.202 28.923 28.738 -0.028 0.000 1.083 451 Q HN 0.599 nan 8.270 nan 0.000 0.510 452 T N 3.875 118.427 114.554 -0.003 0.000 2.902 452 T HA 0.115 4.462 4.350 -0.006 0.000 0.301 452 T C -2.436 172.285 174.700 0.035 0.000 1.012 452 T CA -0.852 61.251 62.100 0.005 0.000 1.151 452 T CB 0.504 69.364 68.868 -0.014 0.000 0.946 452 T HN -0.009 nan 8.240 nan 0.000 0.542 453 P HA 0.023 nan 4.420 nan 0.000 0.258 453 P C -0.632 176.710 177.300 0.070 0.000 1.172 453 P CA 0.538 63.667 63.100 0.048 0.000 0.762 453 P CB 0.063 31.788 31.700 0.042 0.000 0.764 454 H N 3.163 122.215 119.070 -0.030 0.000 2.782 454 H HA 0.555 5.108 4.556 -0.005 0.000 0.347 454 H C -0.848 174.428 175.328 -0.087 0.000 1.038 454 H CA -0.893 55.130 56.048 -0.042 0.000 1.255 454 H CB 0.807 30.556 29.762 -0.021 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.285 124.958 120.570 0.172 0.000 2.406 455 I HA 0.140 4.307 4.170 -0.006 0.000 0.290 455 I C -0.671 175.340 176.117 -0.176 0.000 0.999 455 I CA -0.707 60.510 61.300 -0.138 0.000 1.124 455 I CB 1.496 39.245 38.000 -0.419 0.000 1.289 455 I HN 0.627 nan 8.210 nan 0.000 0.441 456 H N 6.520 125.394 119.070 -0.327 0.000 2.476 456 H HA 0.500 5.052 4.556 -0.006 0.000 0.328 456 H C -1.691 173.457 175.328 -0.300 0.000 1.073 456 H CA -0.552 55.361 56.048 -0.225 0.000 1.229 456 H CB 0.794 30.473 29.762 -0.139 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.804 123.471 119.950 -0.471 0.000 2.347 457 F HA 0.176 4.699 4.527 -0.006 0.000 0.366 457 F C 0.121 175.705 175.800 -0.360 0.000 1.107 457 F CA -0.897 56.901 58.000 -0.338 0.000 1.058 457 F CB 1.009 39.872 39.000 -0.229 0.000 1.236 457 F HN 0.552 nan 8.300 nan 0.000 0.456 458 D N 5.113 125.457 120.400 -0.092 0.000 2.393 458 D HA 0.189 4.826 4.640 -0.006 0.000 0.232 458 D C 0.546 176.923 176.300 0.129 0.000 1.192 458 D CA -0.013 54.017 54.000 0.051 0.000 0.882 458 D CB 0.581 41.513 40.800 0.219 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.687 121.336 120.570 0.131 0.000 3.805 459 I HA 0.376 4.542 4.170 -0.006 0.000 0.337 459 I C 1.454 177.583 176.117 0.020 0.000 1.539 459 I CA -0.670 60.679 61.300 0.082 0.000 1.176 459 I CB 0.661 38.759 38.000 0.163 0.000 1.248 459 I HN 0.156 nan 8.210 nan 0.000 0.437 460 A N 1.724 124.568 122.820 0.041 0.000 1.940 460 A HA -0.022 4.294 4.320 -0.006 0.000 0.219 460 A C 2.200 179.768 177.584 -0.025 0.000 1.176 460 A CA 2.076 54.129 52.037 0.026 0.000 0.631 460 A CB -1.034 17.997 19.000 0.050 0.000 0.814 460 A HN 0.591 nan 8.150 nan 0.000 0.446 461 G N -0.435 108.329 108.800 -0.059 0.000 2.518 461 G HA2 0.014 3.971 3.960 -0.006 0.000 0.213 461 G HA3 0.014 3.971 3.960 -0.006 0.000 0.213 461 G C -0.287 174.493 174.900 -0.200 0.000 1.226 461 G CA 0.961 45.999 45.100 -0.104 0.000 0.822 461 G HN 0.525 nan 8.290 nan 0.000 0.546 462 P HA 0.152 nan 4.420 nan 0.000 0.241 462 P C 1.560 178.562 177.300 -0.497 0.000 1.191 462 P CA 1.153 63.866 63.100 -0.645 0.000 0.771 462 P CB 0.257 31.060 31.700 -1.494 0.000 0.929 463 A N 0.303 122.961 122.820 -0.270 0.000 2.067 463 A HA 0.004 4.321 4.320 -0.006 0.000 0.219 463 A C 1.214 178.687 177.584 -0.185 0.000 1.158 463 A CA 1.514 53.481 52.037 -0.118 0.000 0.661 463 A CB -1.116 17.856 19.000 -0.047 0.000 0.801 463 A HN 0.396 nan 8.150 nan 0.000 0.452 464 T N -4.497 109.920 114.554 -0.229 0.000 2.906 464 T HA 0.577 4.923 4.350 -0.006 0.000 0.295 464 T C -0.630 173.948 174.700 -0.202 0.000 1.061 464 T CA -0.169 61.749 62.100 -0.303 0.000 1.000 464 T CB 1.844 70.464 68.868 -0.415 0.000 1.103 464 T HN 0.082 nan 8.240 nan 0.000 0.486 465 T N 0.900 115.347 114.554 -0.179 0.000 2.900 465 T HA 0.457 4.804 4.350 -0.006 0.000 0.295 465 T C 0.224 174.879 174.700 -0.075 0.000 1.044 465 T CA -0.732 61.303 62.100 -0.109 0.000 0.995 465 T CB 0.988 69.803 68.868 -0.088 0.000 1.072 465 T HN 0.778 nan 8.240 nan 0.000 0.473 466 N N 2.587 121.262 118.700 -0.042 0.000 2.235 466 N HA 0.181 4.917 4.740 -0.006 0.000 0.209 466 N C -0.335 175.174 175.510 -0.002 0.000 1.122 466 N CA -0.341 52.703 53.050 -0.011 0.000 0.845 466 N CB 0.136 38.623 38.487 -0.000 0.000 1.004 466 N HN 0.380 nan 8.380 nan 0.000 0.499 467 K N 0.349 120.742 120.400 -0.013 0.000 2.482 467 K HA 0.690 5.007 4.320 -0.006 0.000 0.251 467 K C -1.213 175.382 176.600 -0.009 0.000 0.936 467 K CA -0.611 55.673 56.287 -0.005 0.000 0.791 467 K CB 2.025 34.520 32.500 -0.009 0.000 1.213 467 K HN 0.103 nan 8.250 nan 0.000 0.428 468 A N 2.350 125.177 122.820 0.012 0.000 2.407 468 A HA 0.583 4.900 4.320 -0.006 0.000 0.248 468 A C -0.251 177.338 177.584 0.008 0.000 1.082 468 A CA 0.411 52.461 52.037 0.022 0.000 0.785 468 A CB 0.049 19.079 19.000 0.050 0.000 1.020 468 A HN 0.955 nan 8.150 nan 0.000 0.489 469 S N 0.187 115.879 115.700 -0.013 0.000 2.790 469 S HA 0.456 4.922 4.470 -0.006 0.000 0.292 469 S C 0.475 175.072 174.600 -0.004 0.000 1.197 469 S CA 0.113 58.272 58.200 -0.068 0.000 0.851 469 S CB -0.172 62.826 63.200 -0.336 0.000 1.217 469 S HN 1.298 nan 8.310 nan 0.000 0.526 470 Y N 0.551 120.910 120.300 0.098 0.000 2.569 470 Y HA 0.301 4.848 4.550 -0.006 0.000 0.293 470 Y C 1.271 177.200 175.900 0.049 0.000 1.144 470 Y CA 0.959 59.058 58.100 -0.001 0.000 1.321 470 Y CB -1.002 37.275 38.460 -0.305 0.000 0.982 470 Y HN 0.453 nan 8.280 nan 0.000 0.558 471 N N 0.597 119.231 118.700 -0.110 0.000 2.336 471 N HA 0.315 5.051 4.740 -0.006 0.000 0.189 471 N C 0.637 176.175 175.510 0.046 0.000 1.113 471 N CA 0.931 53.988 53.050 0.010 0.000 0.858 471 N CB 0.831 39.267 38.487 -0.084 0.000 0.970 471 N HN 0.637 nan 8.380 nan 0.000 0.471 472 G N 0.267 109.106 108.800 0.065 0.000 2.331 472 G HA2 -0.083 3.874 3.960 -0.006 0.000 0.402 472 G HA3 -0.083 3.874 3.960 -0.006 0.000 0.402 472 G C -3.082 171.876 174.900 0.096 0.000 1.275 472 G CA -0.937 44.234 45.100 0.119 0.000 1.003 472 G HN -0.057 nan 8.290 nan 0.000 0.500 473 P HA 0.341 nan 4.420 nan 0.000 0.279 473 P C -0.194 177.153 177.300 0.078 0.000 1.282 473 P CA -0.366 62.802 63.100 0.114 0.000 0.788 473 P CB 0.576 32.363 31.700 0.146 0.000 1.139 474 K N -0.303 120.135 120.400 0.063 0.000 2.518 474 K HA 0.354 4.671 4.320 -0.006 0.000 0.276 474 K C 0.944 177.558 176.600 0.024 0.000 0.974 474 K CA 1.321 57.627 56.287 0.033 0.000 0.986 474 K CB -0.592 31.938 32.500 0.050 0.000 0.901 474 K HN 0.904 nan 8.250 nan 0.000 0.497 475 G N 1.968 110.721 108.800 -0.079 0.000 2.337 475 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.197 475 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.197 475 G C -2.938 171.718 174.900 -0.408 0.000 1.238 475 G CA -1.060 43.892 45.100 -0.247 0.000 1.119 475 G HN 0.459 nan 8.290 nan 0.000 0.514 476 P HA 0.184 nan 4.420 nan 0.000 0.268 476 P C 0.875 178.046 177.300 -0.215 0.000 1.204 476 P CA 1.260 64.124 63.100 -0.392 0.000 0.768 476 P CB 0.979 32.510 31.700 -0.281 0.000 0.842 477 T N -1.709 112.759 114.554 -0.145 0.000 3.037 477 T HA 0.238 4.584 4.350 -0.006 0.000 0.252 477 T C 1.317 175.998 174.700 -0.032 0.000 1.073 477 T CA 0.629 62.697 62.100 -0.053 0.000 1.091 477 T CB -0.767 68.127 68.868 0.045 0.000 0.935 477 T HN 0.633 nan 8.240 nan 0.000 0.488 478 G N 1.355 110.131 108.800 -0.040 0.000 2.176 478 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.252 478 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.252 478 G C -0.141 174.756 174.900 -0.006 0.000 1.024 478 G CA -0.156 44.917 45.100 -0.045 0.000 0.755 478 G HN 0.607 nan 8.290 nan 0.000 0.507 479 F N 0.156 120.049 119.950 -0.095 0.000 2.602 479 F HA 0.373 4.897 4.527 -0.005 0.000 0.367 479 F C 1.711 177.448 175.800 -0.106 0.000 1.126 479 F CA 1.441 59.394 58.000 -0.078 0.000 1.321 479 F CB 0.371 39.339 39.000 -0.053 0.000 1.094 479 F HN 0.280 nan 8.300 nan 0.000 0.594 480 M N 2.498 121.780 119.600 -0.530 0.000 2.957 480 M HA -0.310 4.167 4.480 -0.006 0.000 0.196 480 M C 1.324 177.427 176.300 -0.329 0.000 0.616 480 M CA 1.291 56.349 55.300 -0.403 0.000 0.750 480 M CB -2.102 30.375 32.600 -0.206 0.000 2.689 480 M HN 0.685 nan 8.290 nan 0.000 0.285 481 I N 0.572 120.979 120.570 -0.272 0.000 2.151 481 I HA -0.226 3.940 4.170 -0.006 0.000 0.243 481 I C -0.549 175.478 176.117 -0.151 0.000 1.080 481 I CA 2.290 63.467 61.300 -0.205 0.000 1.339 481 I CB -1.414 36.495 38.000 -0.151 0.000 1.039 481 I HN 0.248 nan 8.210 nan 0.000 0.409 482 P HA -0.128 nan 4.420 nan 0.000 0.215 482 P C 1.672 178.911 177.300 -0.102 0.000 1.153 482 P CA 1.596 64.635 63.100 -0.101 0.000 0.853 482 P CB -0.130 31.516 31.700 -0.090 0.000 0.788 483 T N -0.190 114.267 114.554 -0.162 0.000 2.701 483 T HA -0.093 4.253 4.350 -0.006 0.000 0.263 483 T C 1.713 176.401 174.700 -0.020 0.000 1.040 483 T CA 1.073 63.100 62.100 -0.123 0.000 1.147 483 T CB -0.688 68.052 68.868 -0.213 0.000 0.865 483 T HN -0.052 nan 8.240 nan 0.000 0.426 484 I N 1.125 121.670 120.570 -0.042 0.000 2.252 484 I HA -0.070 4.096 4.170 -0.006 0.000 0.245 484 I C 2.574 178.792 176.117 0.168 0.000 1.102 484 I CA 0.868 62.221 61.300 0.088 0.000 1.385 484 I CB -1.512 36.501 38.000 0.022 0.000 1.064 484 I HN 0.109 nan 8.210 nan 0.000 0.414 485 V N 0.820 120.766 119.914 0.054 0.000 2.287 485 V HA -0.305 3.812 4.120 -0.006 0.000 0.248 485 V C 2.660 178.789 176.094 0.059 0.000 1.053 485 V CA 1.967 64.294 62.300 0.045 0.000 1.027 485 V CB -0.734 31.087 31.823 -0.005 0.000 0.646 485 V HN 0.376 nan 8.190 nan 0.000 0.447 486 Q N -0.875 118.956 119.800 0.051 0.000 2.084 486 Q HA -0.262 4.075 4.340 -0.006 0.000 0.202 486 Q C 1.849 177.903 176.000 0.090 0.000 0.978 486 Q CA 2.372 58.200 55.803 0.041 0.000 0.844 486 Q CB -0.560 28.181 28.738 0.006 0.000 0.898 486 Q HN 0.743 nan 8.270 nan 0.000 0.426 487 W N -0.101 121.185 121.300 -0.022 0.000 2.381 487 W HA -0.079 4.578 4.660 -0.005 0.000 0.301 487 W C 1.370 177.897 176.519 0.014 0.000 1.205 487 W CA 1.326 58.672 57.345 0.002 0.000 1.285 487 W CB -0.187 29.286 29.460 0.023 0.000 1.133 487 W HN 0.190 nan 8.180 nan 0.000 0.521 488 L N 0.707 121.973 121.223 0.072 0.000 2.141 488 L HA -0.191 4.146 4.340 -0.006 0.000 0.209 488 L C 2.357 179.131 176.870 -0.159 0.000 1.094 488 L CA 1.411 56.188 54.840 -0.105 0.000 0.763 488 L CB -0.742 41.366 42.059 0.081 0.000 0.908 488 L HN -0.088 nan 8.230 nan 0.000 0.437 489 K N -0.166 120.180 120.400 -0.090 0.000 2.360 489 K HA -0.157 4.159 4.320 -0.006 0.000 0.201 489 K C 1.463 177.991 176.600 -0.121 0.000 1.046 489 K CA 0.914 57.154 56.287 -0.077 0.000 0.945 489 K CB 0.034 32.513 32.500 -0.034 0.000 0.750 489 K HN 0.434 nan 8.250 nan 0.000 0.464 490 Q N -0.016 119.661 119.800 -0.205 0.000 2.220 490 Q HA 0.065 4.402 4.340 -0.006 0.000 0.205 490 Q C -0.058 175.771 176.000 -0.285 0.000 0.865 490 Q CA -0.099 55.577 55.803 -0.212 0.000 0.960 490 Q CB 0.721 29.345 28.738 -0.190 0.000 1.097 490 Q HN 0.144 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.604 119.800 -0.327 0.000 2.315 491 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.315 0.000 1.022 491 Q CB 0.000 28.491 28.738 -0.411 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481