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 3gr4_1_B DATA FIRST_RESID 13 DATA SEQUENCE IQTQQLHAAM ADTFLEHMCR LDIDSPPITA RNTGIICTIG PASRSVETLK DATA SEQUENCE EMIKSGMNVA RLNFSHGTHE YHAETIKNVR TATESFASDP ILYRPVAVAL DATA SEQUENCE DTKGPEIRTG LIKXXXXXEV EXXXXATLKI TLDNAYMEKC DENILWLDYK DATA SEQUENCE NICKVVEVGS KIYVDDGLIS LQVXXXXXDF LVTEVENGGS LGSKKGVNLP DATA SEQUENCE GAAVDLPAVS EKDIQDLKFG VEQDVDMVFA SFIRKASDVH EVRKVLGEKG DATA SEQUENCE KNIKIISKIE NHEGVRRFDE ILEASDGIMV ARGDLGIEIP AEKVFLAQKM DATA SEQUENCE MIGRCNRAGK PVICATQMLE SMIKKPRPTR AEGSDVANAV LDGADCIMLS DATA SEQUENCE GETAKGDYPL EAVRMQHLIA REAEAAIYHL QLFEELRRLA PITSDPTEAT DATA SEQUENCE AVGAVEASFK CCSGAIIVLT KSGRSAHQVA RYRPRAPIIA VTRNPQTARQ DATA SEQUENCE AHLYRGIFPV LCKDPVQEAW AEDVDLRVNF AMNVGKARGF FKKGDVVIVL DATA SEQUENCE TGWRPGSGFT NTMRVVPVP 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.139 176.117 0.037 0.000 1.063 13 I CA 0.000 61.327 61.300 0.045 0.000 1.566 13 I CB 0.000 38.044 38.000 0.074 0.000 1.214 14 Q N 1.067 120.873 119.800 0.010 0.000 2.541 14 Q HA 0.319 4.653 4.340 -0.010 0.000 0.215 14 Q C 1.185 177.193 176.000 0.015 0.000 0.977 14 Q CA 2.005 57.809 55.803 0.001 0.000 0.934 14 Q CB -1.049 27.682 28.738 -0.011 0.000 0.988 14 Q HN 1.859 nan 8.270 nan 0.000 0.521 15 T N -5.375 109.195 114.554 0.026 0.000 2.942 15 T HA 0.466 4.810 4.350 -0.010 0.000 0.289 15 T C 0.216 174.941 174.700 0.041 0.000 1.044 15 T CA -0.032 62.084 62.100 0.027 0.000 1.023 15 T CB 1.704 70.585 68.868 0.022 0.000 1.123 15 T HN 0.404 nan 8.240 nan 0.000 0.512 16 Q N 0.605 120.428 119.800 0.038 0.000 2.494 16 Q HA -0.236 4.098 4.340 -0.010 0.000 0.266 16 Q C -0.305 175.743 176.000 0.079 0.000 1.053 16 Q CA 0.726 56.560 55.803 0.051 0.000 1.029 16 Q CB -1.010 27.754 28.738 0.044 0.000 1.423 16 Q HN 0.844 nan 8.270 nan 0.000 0.516 17 Q N -2.263 117.579 119.800 0.069 0.000 2.435 17 Q HA -0.252 4.082 4.340 -0.010 0.000 0.286 17 Q C 0.638 176.710 176.000 0.119 0.000 1.229 17 Q CA 1.500 57.351 55.803 0.079 0.000 0.884 17 Q CB -1.885 26.897 28.738 0.074 0.000 1.245 17 Q HN 0.680 nan 8.270 nan 0.000 0.488 18 L N -1.143 120.150 121.223 0.116 0.000 2.201 18 L HA -0.149 4.185 4.340 -0.010 0.000 0.212 18 L C 2.450 179.413 176.870 0.156 0.000 1.105 18 L CA 1.347 56.264 54.840 0.129 0.000 0.775 18 L CB -0.414 41.705 42.059 0.099 0.000 0.913 18 L HN 0.497 nan 8.230 nan 0.000 0.440 19 H N 0.145 119.242 119.070 0.044 0.000 2.357 19 H HA -0.150 4.400 4.556 -0.010 0.000 0.301 19 H C 2.142 177.497 175.328 0.044 0.000 1.082 19 H CA 1.321 57.388 56.048 0.032 0.000 1.342 19 H CB 0.447 30.210 29.762 0.003 0.000 1.389 19 H HN 0.344 nan 8.280 nan 0.000 0.511 20 A N 1.017 123.819 122.820 -0.030 0.000 1.969 20 A HA -0.034 4.280 4.320 -0.010 0.000 0.218 20 A C 2.598 180.323 177.584 0.235 0.000 1.169 20 A CA 1.238 53.218 52.037 -0.095 0.000 0.635 20 A CB -0.806 18.021 19.000 -0.288 0.000 0.810 20 A HN 0.571 nan 8.150 nan 0.000 0.445 21 A N -1.062 121.910 122.820 0.255 0.000 1.978 21 A HA 0.067 4.381 4.320 -0.010 0.000 0.220 21 A C 2.360 180.087 177.584 0.239 0.000 1.170 21 A CA 2.747 54.971 52.037 0.312 0.000 0.636 21 A CB -0.678 18.460 19.000 0.231 0.000 0.810 21 A HN 1.158 nan 8.150 nan 0.000 0.448 22 M N -1.136 118.546 119.600 0.138 0.000 2.561 22 M HA 0.681 5.154 4.480 -0.010 0.000 0.238 22 M C 1.178 177.527 176.300 0.081 0.000 1.131 22 M CA 0.777 56.131 55.300 0.090 0.000 1.046 22 M CB -2.033 30.602 32.600 0.059 0.000 1.532 22 M HN 0.847 nan 8.290 nan 0.000 0.497 23 A N 1.125 124.003 122.820 0.097 0.000 2.498 23 A HA 0.362 4.676 4.320 -0.010 0.000 0.239 23 A C 0.571 178.260 177.584 0.175 0.000 1.068 23 A CA 0.105 52.173 52.037 0.052 0.000 0.766 23 A CB -0.078 18.893 19.000 -0.048 0.000 1.003 23 A HN 0.586 nan 8.150 nan 0.000 0.497 24 D N 0.144 120.607 120.400 0.104 0.000 2.347 24 D HA 0.047 4.681 4.640 -0.010 0.000 0.215 24 D C 0.901 177.305 176.300 0.173 0.000 0.976 24 D CA 1.737 55.816 54.000 0.131 0.000 0.884 24 D CB 0.055 40.897 40.800 0.069 0.000 0.915 24 D HN 0.734 nan 8.370 nan 0.000 0.526 25 T N -3.730 110.893 114.554 0.115 0.000 2.906 25 T HA 0.312 4.656 4.350 -0.010 0.000 0.295 25 T C 0.602 175.246 174.700 -0.093 0.000 1.075 25 T CA -0.911 61.246 62.100 0.096 0.000 1.005 25 T CB 1.342 70.237 68.868 0.045 0.000 1.136 25 T HN -0.134 nan 8.240 nan 0.000 0.498 26 F N 0.947 120.788 119.950 -0.181 0.000 2.146 26 F HA 0.048 4.567 4.527 -0.013 0.000 0.298 26 F C 1.917 177.598 175.800 -0.197 0.000 1.096 26 F CA 1.002 58.774 58.000 -0.380 0.000 1.275 26 F CB -0.206 38.706 39.000 -0.147 0.000 1.008 26 F HN 0.515 nan 8.300 nan 0.000 0.480 27 L N 1.123 122.305 121.223 -0.069 0.000 2.013 27 L HA -0.242 4.092 4.340 -0.010 0.000 0.212 27 L C 2.282 179.022 176.870 -0.216 0.000 1.073 27 L CA 2.401 57.164 54.840 -0.127 0.000 0.753 27 L CB -1.310 40.739 42.059 -0.017 0.000 0.890 27 L HN 0.282 nan 8.230 nan 0.000 0.432 28 E N -1.397 118.698 120.200 -0.175 0.000 2.110 28 E HA -0.290 4.053 4.350 -0.010 0.000 0.193 28 E C 2.232 178.674 176.600 -0.265 0.000 0.988 28 E CA 1.573 57.867 56.400 -0.176 0.000 0.804 28 E CB -0.317 29.315 29.700 -0.114 0.000 0.745 28 E HN 0.731 nan 8.360 nan 0.000 0.458 29 H N -0.196 118.577 119.070 -0.494 0.000 2.289 29 H HA -0.130 4.418 4.556 -0.012 0.000 0.296 29 H C 1.937 176.963 175.328 -0.503 0.000 1.091 29 H CA 2.653 58.352 56.048 -0.581 0.000 1.274 29 H CB -0.222 28.920 29.762 -1.033 0.000 1.364 29 H HN 0.185 nan 8.280 nan 0.000 0.490 30 M N -0.694 118.492 119.600 -0.690 0.000 2.082 30 M HA -0.239 4.235 4.480 -0.010 0.000 0.258 30 M C 2.595 178.684 176.300 -0.351 0.000 1.069 30 M CA 1.729 56.703 55.300 -0.544 0.000 1.102 30 M CB -0.433 31.904 32.600 -0.439 0.000 1.336 30 M HN 0.426 nan 8.290 nan 0.000 0.404 31 C N -0.092 119.042 119.300 -0.275 0.000 2.419 31 C HA -0.114 4.340 4.460 -0.010 0.000 0.281 31 C C 2.442 177.340 174.990 -0.154 0.000 1.336 31 C CA 0.838 59.752 59.018 -0.174 0.000 1.770 31 C CB -1.319 26.345 27.740 -0.127 0.000 1.929 31 C HN 0.458 nan 8.230 nan 0.000 0.509 32 R N -0.039 120.333 120.500 -0.213 0.000 2.317 32 R HA 0.232 4.566 4.340 -0.010 0.000 0.208 32 R C 0.118 176.336 176.300 -0.137 0.000 0.914 32 R CA -0.104 55.916 56.100 -0.134 0.000 1.060 32 R CB -0.057 30.116 30.300 -0.211 0.000 1.015 32 R HN 0.485 nan 8.270 nan 0.000 0.498 33 L N 1.780 122.867 121.223 -0.227 0.000 2.499 33 L HA 0.017 4.351 4.340 -0.010 0.000 0.273 33 L C -0.048 176.766 176.870 -0.093 0.000 1.195 33 L CA 0.346 55.074 54.840 -0.188 0.000 0.882 33 L CB 0.223 42.150 42.059 -0.220 0.000 1.133 33 L HN -0.047 nan 8.230 nan 0.000 0.483 34 D N 3.329 123.694 120.400 -0.057 0.000 2.473 34 D HA 0.196 4.830 4.640 -0.010 0.000 0.253 34 D C 0.802 177.087 176.300 -0.024 0.000 1.233 34 D CA -0.547 53.435 54.000 -0.030 0.000 0.908 34 D CB 1.330 42.126 40.800 -0.007 0.000 1.170 34 D HN 0.465 nan 8.370 nan 0.000 0.558 35 I N -0.166 120.389 120.570 -0.025 0.000 2.850 35 I HA -0.046 4.118 4.170 -0.010 0.000 0.266 35 I C 0.247 176.356 176.117 -0.013 0.000 1.257 35 I CA 0.997 62.286 61.300 -0.019 0.000 1.465 35 I CB 0.191 38.180 38.000 -0.020 0.000 1.091 35 I HN 0.024 nan 8.210 nan 0.000 0.467 36 D N 1.093 121.485 120.400 -0.013 0.000 2.368 36 D HA 0.101 4.735 4.640 -0.010 0.000 0.218 36 D C 0.488 176.784 176.300 -0.007 0.000 1.112 36 D CA 0.319 54.313 54.000 -0.011 0.000 0.834 36 D CB 0.557 41.349 40.800 -0.014 0.000 0.953 36 D HN 0.248 nan 8.370 nan 0.000 0.505 37 S N 2.504 118.203 115.700 -0.003 0.000 2.434 37 S HA 0.300 4.764 4.470 -0.010 0.000 0.318 37 S C -2.559 172.046 174.600 0.008 0.000 1.062 37 S CA -1.456 56.747 58.200 0.006 0.000 1.116 37 S CB 0.771 63.980 63.200 0.015 0.000 0.977 37 S HN -0.114 nan 8.310 nan 0.000 0.480 38 P HA 0.300 nan 4.420 nan 0.000 0.271 38 P C -2.782 174.525 177.300 0.012 0.000 1.216 38 P CA -1.458 61.647 63.100 0.008 0.000 0.776 38 P CB -0.051 31.654 31.700 0.008 0.000 0.881 39 P HA 0.158 nan 4.420 nan 0.000 0.274 39 P C 0.502 177.807 177.300 0.009 0.000 1.237 39 P CA -0.296 62.808 63.100 0.008 0.000 0.793 39 P CB 0.304 32.001 31.700 -0.007 0.000 0.977 40 I N -1.960 118.613 120.570 0.005 0.000 3.327 40 I HA 0.043 4.207 4.170 -0.010 0.000 0.280 40 I C 1.084 177.210 176.117 0.015 0.000 1.207 40 I CA -0.122 61.181 61.300 0.004 0.000 1.280 40 I CB -0.603 37.385 38.000 -0.021 0.000 1.417 40 I HN 0.175 nan 8.210 nan 0.000 0.639 41 T N 2.128 116.707 114.554 0.041 0.000 2.777 41 T HA 0.016 4.359 4.350 -0.010 0.000 0.266 41 T C 1.040 175.800 174.700 0.099 0.000 1.040 41 T CA 1.213 63.367 62.100 0.090 0.000 1.141 41 T CB -0.335 68.614 68.868 0.134 0.000 0.868 41 T HN 0.755 nan 8.240 nan 0.000 0.444 42 A N 2.178 124.994 122.820 -0.007 0.000 2.511 42 A HA 0.411 4.724 4.320 -0.010 0.000 0.242 42 A C 0.566 178.143 177.584 -0.011 0.000 1.069 42 A CA -0.085 51.889 52.037 -0.105 0.000 0.763 42 A CB 0.147 18.839 19.000 -0.513 0.000 1.001 42 A HN 0.256 nan 8.150 nan 0.000 0.498 43 R N 2.609 123.163 120.500 0.090 0.000 2.439 43 R HA 0.239 4.573 4.340 -0.010 0.000 0.310 43 R C -0.770 175.614 176.300 0.140 0.000 0.955 43 R CA -0.601 55.552 56.100 0.089 0.000 0.853 43 R CB 0.899 31.265 30.300 0.110 0.000 1.171 43 R HN 0.849 nan 8.270 nan 0.000 0.449 44 N N 1.074 119.832 118.700 0.096 0.000 2.409 44 N HA 0.008 4.741 4.740 -0.010 0.000 0.174 44 N C -0.322 175.267 175.510 0.132 0.000 1.037 44 N CA 0.690 53.809 53.050 0.116 0.000 0.898 44 N CB 0.449 38.987 38.487 0.084 0.000 1.010 44 N HN 0.452 nan 8.380 nan 0.000 0.445 45 T N 0.799 115.416 114.554 0.106 0.000 2.749 45 T HA 0.406 4.750 4.350 -0.010 0.000 0.295 45 T C 0.712 175.468 174.700 0.093 0.000 0.936 45 T CA -0.607 61.545 62.100 0.087 0.000 1.060 45 T CB 1.213 70.116 68.868 0.059 0.000 0.904 45 T HN 0.103 nan 8.240 nan 0.000 0.500 46 G N 2.711 111.565 108.800 0.089 0.000 2.441 46 G HA2 0.482 4.436 3.960 -0.010 0.000 0.243 46 G HA3 0.482 4.436 3.960 -0.010 0.000 0.243 46 G C -0.388 174.533 174.900 0.035 0.000 1.281 46 G CA -0.499 44.642 45.100 0.068 0.000 0.854 46 G HN 0.759 nan 8.290 nan 0.000 0.560 47 I N 1.942 122.515 120.570 0.005 0.000 2.362 47 I HA 0.301 4.464 4.170 -0.010 0.000 0.289 47 I C -0.212 175.906 176.117 0.002 0.000 0.994 47 I CA -0.441 60.867 61.300 0.012 0.000 1.158 47 I CB 1.707 39.720 38.000 0.022 0.000 1.315 47 I HN 0.219 nan 8.210 nan 0.000 0.451 48 I N 5.904 126.496 120.570 0.037 0.000 2.339 48 I HA 0.346 4.509 4.170 -0.010 0.000 0.290 48 I C -0.678 175.484 176.117 0.074 0.000 0.994 48 I CA -0.406 60.938 61.300 0.074 0.000 1.191 48 I CB 1.333 39.414 38.000 0.136 0.000 1.343 48 I HN 0.507 nan 8.210 nan 0.000 0.458 49 C N 4.072 123.411 119.300 0.066 0.000 2.345 49 C HA 0.408 4.862 4.460 -0.010 0.000 0.323 49 C C 0.679 175.718 174.990 0.081 0.000 1.276 49 C CA -0.588 58.468 59.018 0.063 0.000 1.543 49 C CB 1.054 28.818 27.740 0.040 0.000 2.211 49 C HN 0.673 nan 8.230 nan 0.000 0.493 50 T N 5.184 119.794 114.554 0.092 0.000 2.814 50 T HA 0.311 4.654 4.350 -0.010 0.000 0.297 50 T C 0.287 175.042 174.700 0.092 0.000 0.956 50 T CA -0.009 62.155 62.100 0.106 0.000 1.123 50 T CB 0.079 69.016 68.868 0.115 0.000 0.902 50 T HN 0.363 nan 8.240 nan 0.000 0.528 51 I N 2.934 123.562 120.570 0.097 0.000 2.385 51 I HA 0.694 4.858 4.170 -0.010 0.000 0.294 51 I C 0.908 177.095 176.117 0.118 0.000 0.988 51 I CA -0.252 61.099 61.300 0.085 0.000 1.265 51 I CB 0.796 38.833 38.000 0.062 0.000 1.388 51 I HN 0.821 nan 8.210 nan 0.000 0.480 52 G N 5.925 114.788 108.800 0.104 0.000 2.634 52 G HA2 0.450 4.404 3.960 -0.010 0.000 0.309 52 G HA3 0.450 4.404 3.960 -0.010 0.000 0.309 52 G C -2.660 172.305 174.900 0.108 0.000 1.299 52 G CA -0.356 44.829 45.100 0.141 0.000 0.798 52 G HN 0.257 nan 8.290 nan 0.000 0.490 53 P HA -0.020 nan 4.420 nan 0.000 0.218 53 P C 1.827 179.149 177.300 0.036 0.000 1.148 53 P CA 2.092 65.234 63.100 0.069 0.000 0.822 53 P CB 0.095 31.818 31.700 0.038 0.000 0.784 54 A N -0.402 122.436 122.820 0.029 0.000 2.119 54 A HA -0.024 4.289 4.320 -0.010 0.000 0.217 54 A C 1.778 179.372 177.584 0.016 0.000 1.153 54 A CA 1.737 53.782 52.037 0.012 0.000 0.692 54 A CB -0.759 18.245 19.000 0.007 0.000 0.799 54 A HN 0.345 nan 8.150 nan 0.000 0.458 55 S N -2.548 113.169 115.700 0.028 0.000 2.993 55 S HA 0.247 4.711 4.470 -0.010 0.000 0.257 55 S C 0.991 175.605 174.600 0.024 0.000 0.997 55 S CA 0.063 58.279 58.200 0.027 0.000 1.191 55 S CB -0.164 63.058 63.200 0.036 0.000 1.143 55 S HN 0.499 nan 8.310 nan 0.000 0.655 56 R N 2.543 123.054 120.500 0.019 0.000 2.246 56 R HA 0.179 4.513 4.340 -0.010 0.000 0.199 56 R C 0.804 177.099 176.300 -0.009 0.000 0.984 56 R CA 0.851 56.950 56.100 -0.003 0.000 1.015 56 R CB 0.045 30.340 30.300 -0.009 0.000 0.930 56 R HN 0.508 nan 8.270 nan 0.000 0.475 57 S N -0.741 114.960 115.700 0.002 0.000 2.576 57 S HA 0.030 4.494 4.470 -0.010 0.000 0.276 57 S C 1.452 176.056 174.600 0.007 0.000 1.339 57 S CA -0.697 57.504 58.200 0.002 0.000 1.039 57 S CB 1.761 64.964 63.200 0.004 0.000 0.902 57 S HN -0.025 nan 8.310 nan 0.000 0.516 58 V N 3.077 122.993 119.914 0.003 0.000 2.324 58 V HA -0.172 3.942 4.120 -0.010 0.000 0.250 58 V C 3.276 179.378 176.094 0.014 0.000 1.060 58 V CA 2.761 65.066 62.300 0.008 0.000 1.042 58 V CB -1.957 29.864 31.823 -0.003 0.000 0.650 58 V HN 1.047 nan 8.190 nan 0.000 0.450 59 E N -0.565 119.640 120.200 0.009 0.000 2.077 59 E HA -0.277 4.067 4.350 -0.010 0.000 0.193 59 E C 2.145 178.763 176.600 0.029 0.000 0.989 59 E CA 2.063 58.471 56.400 0.013 0.000 0.800 59 E CB -1.222 28.483 29.700 0.007 0.000 0.746 59 E HN 0.682 nan 8.360 nan 0.000 0.452 60 T N 0.673 115.242 114.554 0.025 0.000 2.857 60 T HA 0.053 4.397 4.350 -0.010 0.000 0.266 60 T C 2.149 176.874 174.700 0.041 0.000 1.048 60 T CA 0.994 63.111 62.100 0.030 0.000 1.139 60 T CB -0.228 68.652 68.868 0.021 0.000 0.874 60 T HN 0.316 nan 8.240 nan 0.000 0.455 61 L N 0.579 121.827 121.223 0.042 0.000 2.042 61 L HA -0.138 4.196 4.340 -0.010 0.000 0.210 61 L C 2.642 179.568 176.870 0.094 0.000 1.076 61 L CA 1.438 56.310 54.840 0.054 0.000 0.749 61 L CB -0.442 41.645 42.059 0.047 0.000 0.893 61 L HN 0.217 nan 8.230 nan 0.000 0.432 62 K N -0.391 120.084 120.400 0.125 0.000 2.032 62 K HA -0.197 4.117 4.320 -0.010 0.000 0.209 62 K C 2.085 178.811 176.600 0.209 0.000 1.048 62 K CA 1.348 57.783 56.287 0.246 0.000 0.927 62 K CB -0.089 32.513 32.500 0.169 0.000 0.712 62 K HN 0.229 nan 8.250 nan 0.000 0.441 63 E N 0.310 120.579 120.200 0.116 0.000 2.106 63 E HA -0.127 4.217 4.350 -0.010 0.000 0.192 63 E C 2.012 178.630 176.600 0.031 0.000 0.984 63 E CA 0.939 57.382 56.400 0.071 0.000 0.806 63 E CB -0.072 29.660 29.700 0.053 0.000 0.750 63 E HN 0.306 nan 8.360 nan 0.000 0.458 64 M N 0.206 119.824 119.600 0.030 0.000 2.080 64 M HA -0.131 4.343 4.480 -0.010 0.000 0.260 64 M C 2.501 178.780 176.300 -0.035 0.000 1.068 64 M CA 1.182 56.485 55.300 0.005 0.000 1.109 64 M CB -0.888 31.721 32.600 0.014 0.000 1.342 64 M HN 0.088 nan 8.290 nan 0.000 0.405 65 I N 0.081 120.628 120.570 -0.038 0.000 2.179 65 I HA -0.328 3.835 4.170 -0.010 0.000 0.242 65 I C 2.349 178.342 176.117 -0.205 0.000 1.088 65 I CA 1.447 62.666 61.300 -0.136 0.000 1.357 65 I CB -0.420 37.484 38.000 -0.159 0.000 1.051 65 I HN 0.298 nan 8.210 nan 0.000 0.409 66 K N 0.268 120.567 120.400 -0.169 0.000 2.147 66 K HA -0.104 4.210 4.320 -0.010 0.000 0.205 66 K C 2.122 178.637 176.600 -0.142 0.000 1.049 66 K CA 1.420 57.608 56.287 -0.165 0.000 0.936 66 K CB -0.111 32.356 32.500 -0.056 0.000 0.722 66 K HN 0.159 nan 8.250 nan 0.000 0.446 67 S N -1.053 114.584 115.700 -0.106 0.000 2.496 67 S HA 0.052 4.516 4.470 -0.010 0.000 0.224 67 S C 1.172 175.677 174.600 -0.158 0.000 0.996 67 S CA 0.857 58.994 58.200 -0.105 0.000 0.927 67 S CB 0.661 63.838 63.200 -0.037 0.000 0.774 67 S HN 0.613 nan 8.310 nan 0.000 0.524 68 G N 1.009 109.717 108.800 -0.152 0.000 2.273 68 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.162 68 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.162 68 G C 0.069 174.911 174.900 -0.097 0.000 1.006 68 G CA -0.238 44.776 45.100 -0.143 0.000 0.704 68 G HN 0.391 nan 8.290 nan 0.000 0.487 69 M N 1.289 120.833 119.600 -0.094 0.000 2.269 69 M HA 0.304 4.778 4.480 -0.010 0.000 0.350 69 M C 0.985 177.174 176.300 -0.184 0.000 1.429 69 M CA 0.977 56.220 55.300 -0.094 0.000 1.063 69 M CB 0.098 32.663 32.600 -0.059 0.000 1.841 69 M HN 0.237 nan 8.290 nan 0.000 0.455 70 N N 2.749 121.303 118.700 -0.243 0.000 2.414 70 N HA 0.168 4.902 4.740 -0.010 0.000 0.177 70 N C -1.012 174.301 175.510 -0.327 0.000 1.062 70 N CA -0.124 52.612 53.050 -0.524 0.000 0.890 70 N CB 0.868 38.871 38.487 -0.806 0.000 1.070 70 N HN 0.412 nan 8.380 nan 0.000 0.454 71 V N 0.851 120.690 119.914 -0.126 0.000 2.577 71 V HA 0.642 4.756 4.120 -0.010 0.000 0.303 71 V C -0.859 175.240 176.094 0.007 0.000 1.042 71 V CA -1.295 60.995 62.300 -0.017 0.000 0.872 71 V CB 1.552 33.416 31.823 0.069 0.000 0.998 71 V HN 0.101 nan 8.190 nan 0.000 0.423 72 A N 4.869 127.692 122.820 0.005 0.000 2.269 72 A HA 0.647 4.961 4.320 -0.010 0.000 0.302 72 A C 0.171 177.764 177.584 0.015 0.000 1.266 72 A CA -0.359 51.690 52.037 0.019 0.000 0.894 72 A CB 0.154 19.165 19.000 0.017 0.000 1.147 72 A HN 0.857 nan 8.150 nan 0.000 0.537 73 R N 3.661 124.191 120.500 0.049 0.000 2.229 73 R HA 0.516 4.850 4.340 -0.010 0.000 0.328 73 R C -1.351 174.996 176.300 0.079 0.000 1.009 73 R CA -0.444 55.683 56.100 0.045 0.000 0.864 73 R CB 0.366 30.760 30.300 0.157 0.000 1.085 73 R HN 0.710 nan 8.270 nan 0.000 0.453 74 L N 4.264 125.531 121.223 0.073 0.000 2.257 74 L HA 0.292 4.625 4.340 -0.010 0.000 0.290 74 L C 0.098 177.076 176.870 0.181 0.000 1.044 74 L CA -0.812 54.112 54.840 0.140 0.000 0.810 74 L CB 1.106 43.282 42.059 0.195 0.000 1.193 74 L HN 0.552 nan 8.230 nan 0.000 0.425 75 N N 2.734 121.543 118.700 0.182 0.000 2.469 75 N HA 0.135 4.868 4.740 -0.010 0.000 0.239 75 N C 0.180 175.791 175.510 0.169 0.000 1.053 75 N CA -0.188 52.982 53.050 0.201 0.000 0.937 75 N CB 0.507 39.110 38.487 0.194 0.000 1.163 75 N HN 0.352 nan 8.380 nan 0.000 0.509 76 F N 1.316 121.232 119.950 -0.056 0.000 2.816 76 F HA 0.080 4.600 4.527 -0.011 0.000 0.302 76 F C 2.101 177.905 175.800 0.006 0.000 1.178 76 F CA 0.123 58.097 58.000 -0.044 0.000 1.421 76 F CB -0.071 38.863 39.000 -0.110 0.000 1.114 76 F HN 0.449 nan 8.300 nan 0.000 0.573 77 S N -1.423 114.319 115.700 0.070 0.000 2.442 77 S HA -0.095 4.369 4.470 -0.010 0.000 0.236 77 S C 0.468 174.767 174.600 -0.503 0.000 1.007 77 S CA 0.993 59.079 58.200 -0.189 0.000 0.965 77 S CB -0.311 62.755 63.200 -0.223 0.000 0.773 77 S HN 0.351 nan 8.310 nan 0.000 0.504 78 H N -1.327 117.788 119.070 0.076 0.000 2.990 78 H HA 0.530 5.080 4.556 -0.011 0.000 0.343 78 H C 0.268 175.578 175.328 -0.029 0.000 1.270 78 H CA -0.176 55.870 56.048 -0.003 0.000 1.118 78 H CB 1.281 31.009 29.762 -0.057 0.000 1.861 78 H HN 0.299 nan 8.280 nan 0.000 0.544 79 G N 1.042 109.798 108.800 -0.075 0.000 2.719 79 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.686 79 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.686 79 G C 0.004 174.777 174.900 -0.212 0.000 1.201 79 G CA -0.344 44.522 45.100 -0.389 0.000 0.768 79 G HN 0.829 nan 8.290 nan 0.000 0.629 80 T N -0.982 113.454 114.554 -0.196 0.000 2.849 80 T HA 0.491 4.835 4.350 -0.010 0.000 0.284 80 T C 1.393 176.088 174.700 -0.007 0.000 1.004 80 T CA 0.554 62.605 62.100 -0.082 0.000 1.021 80 T CB 1.113 69.944 68.868 -0.062 0.000 1.013 80 T HN 0.679 nan 8.240 nan 0.000 0.527 81 H N 0.269 119.226 119.070 -0.189 0.000 2.387 81 H HA -0.111 4.439 4.556 -0.011 0.000 0.299 81 H C 2.061 177.321 175.328 -0.114 0.000 1.099 81 H CA 1.522 57.312 56.048 -0.430 0.000 1.315 81 H CB 0.214 29.662 29.762 -0.524 0.000 1.380 81 H HN 0.675 nan 8.280 nan 0.000 0.513 82 E N 0.390 120.661 120.200 0.118 0.000 2.077 82 E HA -0.192 4.152 4.350 -0.010 0.000 0.193 82 E C 1.900 178.564 176.600 0.105 0.000 0.989 82 E CA 0.990 57.468 56.400 0.129 0.000 0.800 82 E CB -0.467 29.285 29.700 0.087 0.000 0.746 82 E HN 0.530 nan 8.360 nan 0.000 0.452 83 Y N 0.928 121.174 120.300 -0.091 0.000 2.114 83 Y HA -0.268 4.276 4.550 -0.011 0.000 0.284 83 Y C 2.243 178.054 175.900 -0.148 0.000 1.143 83 Y CA 1.984 59.979 58.100 -0.175 0.000 1.135 83 Y CB -0.229 38.032 38.460 -0.332 0.000 0.980 83 Y HN 0.170 nan 8.280 nan 0.000 0.499 84 H N -0.309 118.714 119.070 -0.077 0.000 2.389 84 H HA -0.022 4.527 4.556 -0.010 0.000 0.299 84 H C 2.359 177.750 175.328 0.106 0.000 1.081 84 H CA 1.114 57.091 56.048 -0.118 0.000 1.345 84 H CB -0.733 28.908 29.762 -0.203 0.000 1.393 84 H HN 0.530 nan 8.280 nan 0.000 0.520 85 A N 1.052 124.104 122.820 0.387 0.000 1.908 85 A HA -0.216 4.098 4.320 -0.010 0.000 0.218 85 A C 2.384 180.038 177.584 0.117 0.000 1.181 85 A CA 1.852 54.093 52.037 0.339 0.000 0.627 85 A CB -0.439 18.789 19.000 0.381 0.000 0.818 85 A HN 0.516 nan 8.150 nan 0.000 0.445 86 E N -0.810 119.408 120.200 0.030 0.000 2.072 86 E HA -0.148 4.196 4.350 -0.010 0.000 0.191 86 E C 1.949 178.501 176.600 -0.081 0.000 0.985 86 E CA 1.557 57.936 56.400 -0.035 0.000 0.801 86 E CB -0.159 29.501 29.700 -0.066 0.000 0.750 86 E HN 0.558 nan 8.360 nan 0.000 0.452 87 T N 1.307 115.762 114.554 -0.165 0.000 2.684 87 T HA -0.161 4.183 4.350 -0.010 0.000 0.267 87 T C 1.885 176.568 174.700 -0.029 0.000 1.036 87 T CA 1.500 63.515 62.100 -0.142 0.000 1.148 87 T CB -0.211 68.539 68.868 -0.196 0.000 0.863 87 T HN 0.197 nan 8.240 nan 0.000 0.436 88 I N 0.816 121.400 120.570 0.023 0.000 2.226 88 I HA -0.178 3.985 4.170 -0.010 0.000 0.245 88 I C 2.648 178.776 176.117 0.018 0.000 1.100 88 I CA 1.290 62.612 61.300 0.036 0.000 1.374 88 I CB -0.352 37.680 38.000 0.053 0.000 1.057 88 I HN 0.199 nan 8.210 nan 0.000 0.413 89 K N 1.106 121.515 120.400 0.015 0.000 2.063 89 K HA -0.230 4.084 4.320 -0.010 0.000 0.208 89 K C 1.884 178.489 176.600 0.008 0.000 1.048 89 K CA 1.925 58.218 56.287 0.010 0.000 0.928 89 K CB -0.046 32.461 32.500 0.010 0.000 0.713 89 K HN 0.256 nan 8.250 nan 0.000 0.442 90 N N 0.450 119.149 118.700 -0.002 0.000 2.188 90 N HA -0.120 4.614 4.740 -0.010 0.000 0.184 90 N C 1.786 177.306 175.510 0.016 0.000 1.018 90 N CA 1.034 54.084 53.050 0.000 0.000 0.858 90 N CB -0.377 38.102 38.487 -0.014 0.000 0.989 90 N HN -0.004 nan 8.380 nan 0.000 0.426 91 V N 1.481 121.406 119.914 0.019 0.000 2.287 91 V HA -0.236 3.877 4.120 -0.010 0.000 0.248 91 V C 2.294 178.419 176.094 0.051 0.000 1.053 91 V CA 1.657 63.977 62.300 0.034 0.000 1.027 91 V CB -0.360 31.480 31.823 0.028 0.000 0.646 91 V HN 0.295 nan 8.190 nan 0.000 0.447 92 R N -0.609 119.918 120.500 0.045 0.000 2.073 92 R HA -0.100 4.234 4.340 -0.010 0.000 0.229 92 R C 2.433 178.772 176.300 0.064 0.000 1.120 92 R CA 1.761 57.897 56.100 0.060 0.000 0.967 92 R CB -0.695 29.630 30.300 0.042 0.000 0.862 92 R HN 0.498 nan 8.270 nan 0.000 0.436 93 T N 1.104 115.681 114.554 0.039 0.000 2.684 93 T HA -0.184 4.160 4.350 -0.010 0.000 0.267 93 T C 1.972 176.690 174.700 0.029 0.000 1.036 93 T CA 1.582 63.697 62.100 0.025 0.000 1.148 93 T CB -0.302 68.570 68.868 0.007 0.000 0.863 93 T HN 0.382 nan 8.240 nan 0.000 0.436 94 A N 1.331 124.179 122.820 0.046 0.000 1.883 94 A HA -0.149 4.165 4.320 -0.010 0.000 0.217 94 A C 2.584 180.277 177.584 0.180 0.000 1.186 94 A CA 2.230 54.313 52.037 0.076 0.000 0.624 94 A CB -1.338 17.723 19.000 0.102 0.000 0.822 94 A HN 0.489 nan 8.150 nan 0.000 0.444 95 T N 0.053 114.725 114.554 0.196 0.000 2.746 95 T HA -0.101 4.243 4.350 -0.010 0.000 0.267 95 T C 1.640 176.576 174.700 0.392 0.000 1.039 95 T CA 1.538 63.801 62.100 0.271 0.000 1.142 95 T CB -0.221 68.745 68.868 0.163 0.000 0.866 95 T HN 0.447 nan 8.240 nan 0.000 0.444 96 E N 1.417 121.771 120.200 0.258 0.000 2.427 96 E HA 0.008 4.352 4.350 -0.010 0.000 0.196 96 E C 2.425 179.096 176.600 0.119 0.000 1.028 96 E CA 0.488 57.025 56.400 0.227 0.000 0.864 96 E CB -0.422 29.345 29.700 0.111 0.000 0.813 96 E HN 0.646 nan 8.360 nan 0.000 0.514 97 S N -0.286 115.415 115.700 0.000 0.000 2.469 97 S HA -0.094 4.370 4.470 -0.010 0.000 0.238 97 S C 1.401 175.806 174.600 -0.325 0.000 0.998 97 S CA 0.547 58.613 58.200 -0.223 0.000 0.957 97 S CB -0.410 62.553 63.200 -0.395 0.000 0.764 97 S HN 0.141 nan 8.310 nan 0.000 0.514 98 F N 0.954 120.994 119.950 0.149 0.000 2.695 98 F HA 0.578 5.099 4.527 -0.010 0.000 0.303 98 F C 2.229 178.196 175.800 0.278 0.000 1.091 98 F CA -0.190 57.920 58.000 0.183 0.000 1.300 98 F CB -0.223 38.869 39.000 0.153 0.000 1.071 98 F HN 0.270 nan 8.300 nan 0.000 0.578 99 A N 0.027 123.050 122.820 0.339 0.000 2.168 99 A HA -0.096 4.218 4.320 -0.010 0.000 0.215 99 A C 2.313 179.900 177.584 0.005 0.000 1.152 99 A CA 1.402 53.468 52.037 0.049 0.000 0.716 99 A CB -0.849 18.049 19.000 -0.170 0.000 0.794 99 A HN 0.362 nan 8.150 nan 0.000 0.465 100 S N -0.211 115.523 115.700 0.057 0.000 2.368 100 S HA -0.136 4.328 4.470 -0.010 0.000 0.225 100 S C 0.798 175.431 174.600 0.055 0.000 1.030 100 S CA 1.059 59.278 58.200 0.031 0.000 0.999 100 S CB -0.334 62.882 63.200 0.027 0.000 0.844 100 S HN 0.440 nan 8.310 nan 0.000 0.459 101 D N 2.936 123.402 120.400 0.110 0.000 2.456 101 D HA 0.383 5.016 4.640 -0.010 0.000 0.219 101 D C -2.030 174.377 176.300 0.179 0.000 1.126 101 D CA -2.610 51.467 54.000 0.127 0.000 0.890 101 D CB 1.512 42.391 40.800 0.132 0.000 1.025 101 D HN 0.106 nan 8.370 nan 0.000 0.511 102 P HA 0.025 nan 4.420 nan 0.000 0.223 102 P C 1.676 179.210 177.300 0.390 0.000 1.151 102 P CA 0.409 63.648 63.100 0.231 0.000 0.787 102 P CB 0.463 32.239 31.700 0.128 0.000 0.788 103 I N -1.057 119.690 120.570 0.296 0.000 2.315 103 I HA -0.164 4.000 4.170 -0.010 0.000 0.248 103 I C 1.920 178.087 176.117 0.082 0.000 1.117 103 I CA 1.381 62.767 61.300 0.144 0.000 1.404 103 I CB -0.286 37.757 38.000 0.071 0.000 1.071 103 I HN -0.081 nan 8.210 nan 0.000 0.419 104 L N -1.070 120.231 121.223 0.129 0.000 2.616 104 L HA 0.060 4.394 4.340 -0.010 0.000 0.229 104 L C 0.616 177.565 176.870 0.131 0.000 1.110 104 L CA -0.346 54.553 54.840 0.097 0.000 0.884 104 L CB -0.204 41.900 42.059 0.075 0.000 1.115 104 L HN 0.150 nan 8.230 nan 0.000 0.481 105 Y N 2.753 123.102 120.300 0.082 0.000 2.632 105 Y HA 0.032 4.576 4.550 -0.010 0.000 0.329 105 Y C 0.373 176.279 175.900 0.011 0.000 1.174 105 Y CA -0.090 58.057 58.100 0.079 0.000 1.469 105 Y CB 0.273 38.806 38.460 0.121 0.000 1.242 105 Y HN 0.012 nan 8.280 nan 0.000 0.540 106 R N 8.059 128.190 120.500 -0.616 0.000 2.265 106 R HA 0.334 4.668 4.340 -0.010 0.000 0.328 106 R C -2.553 173.286 176.300 -0.769 0.000 0.969 106 R CA -1.955 53.810 56.100 -0.559 0.000 0.832 106 R CB 0.794 30.853 30.300 -0.401 0.000 1.139 106 R HN 0.511 nan 8.270 nan 0.000 0.457 107 P HA -0.014 nan 4.420 nan 0.000 0.267 107 P C -0.801 176.504 177.300 0.009 0.000 1.200 107 P CA -0.121 62.881 63.100 -0.163 0.000 0.772 107 P CB 0.696 32.402 31.700 0.010 0.000 0.855 108 V N 2.083 122.002 119.914 0.009 0.000 2.525 108 V HA 0.586 4.700 4.120 -0.010 0.000 0.299 108 V C 0.256 176.390 176.094 0.066 0.000 1.034 108 V CA -0.879 61.426 62.300 0.009 0.000 0.863 108 V CB 1.479 33.278 31.823 -0.041 0.000 0.999 108 V HN 0.688 nan 8.190 nan 0.000 0.423 109 A N 4.495 127.369 122.820 0.089 0.000 2.286 109 A HA 0.823 5.137 4.320 -0.010 0.000 0.286 109 A C -0.434 177.163 177.584 0.023 0.000 1.097 109 A CA -0.422 51.662 52.037 0.078 0.000 0.821 109 A CB 1.075 20.146 19.000 0.118 0.000 1.076 109 A HN 0.744 nan 8.150 nan 0.000 0.490 110 V N 0.917 120.830 119.914 -0.002 0.000 2.409 110 V HA 0.623 4.737 4.120 -0.010 0.000 0.291 110 V C 0.295 176.323 176.094 -0.110 0.000 1.020 110 V CA -0.191 62.087 62.300 -0.037 0.000 0.848 110 V CB 1.109 32.919 31.823 -0.021 0.000 0.990 110 V HN 1.172 nan 8.190 nan 0.000 0.430 111 A N 5.366 128.070 122.820 -0.193 0.000 2.318 111 A HA 0.834 5.148 4.320 -0.010 0.000 0.324 111 A C -0.879 176.474 177.584 -0.384 0.000 1.170 111 A CA -0.532 51.234 52.037 -0.453 0.000 0.810 111 A CB 1.172 19.625 19.000 -0.913 0.000 1.198 111 A HN 0.905 nan 8.150 nan 0.000 0.484 112 L N 2.776 123.762 121.223 -0.395 0.000 2.265 112 L HA 0.406 4.740 4.340 -0.010 0.000 0.289 112 L C -0.915 175.777 176.870 -0.296 0.000 1.033 112 L CA -0.491 54.161 54.840 -0.313 0.000 0.814 112 L CB 0.868 42.677 42.059 -0.417 0.000 1.203 112 L HN 0.711 nan 8.230 nan 0.000 0.423 113 D N 3.976 124.315 120.400 -0.102 0.000 2.349 113 D HA 0.186 4.819 4.640 -0.010 0.000 0.232 113 D C -0.275 176.074 176.300 0.081 0.000 1.071 113 D CA -0.189 53.843 54.000 0.053 0.000 0.832 113 D CB 1.596 42.509 40.800 0.189 0.000 1.086 113 D HN 0.598 nan 8.370 nan 0.000 0.504 114 T N 0.876 115.460 114.554 0.049 0.000 2.899 114 T HA 0.143 4.487 4.350 -0.010 0.000 0.295 114 T C 1.294 176.040 174.700 0.078 0.000 1.033 114 T CA -0.509 61.612 62.100 0.035 0.000 1.084 114 T CB 2.123 70.996 68.868 0.008 0.000 0.979 114 T HN 0.413 nan 8.240 nan 0.000 0.532 115 K N 1.756 122.202 120.400 0.077 0.000 2.025 115 K HA 0.177 4.491 4.320 -0.010 0.000 0.207 115 K C 1.176 177.781 176.600 0.008 0.000 1.049 115 K CA 1.206 57.511 56.287 0.031 0.000 0.933 115 K CB -1.010 31.497 32.500 0.013 0.000 0.714 115 K HN 1.181 nan 8.250 nan 0.000 0.438 116 G N 0.358 109.170 108.800 0.021 0.000 2.796 116 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.571 116 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.571 116 G C -2.741 172.150 174.900 -0.014 0.000 1.370 116 G CA -0.563 44.554 45.100 0.029 0.000 0.856 116 G HN 0.202 nan 8.290 nan 0.000 0.538 117 P HA 0.421 nan 4.420 nan 0.000 0.271 117 P C -0.271 176.869 177.300 -0.267 0.000 1.216 117 P CA 0.355 63.416 63.100 -0.066 0.000 0.771 117 P CB 0.918 32.658 31.700 0.067 0.000 0.864 118 E N 1.721 121.781 120.200 -0.233 0.000 2.367 118 E HA 0.508 4.852 4.350 -0.010 0.000 0.273 118 E C -0.685 175.773 176.600 -0.236 0.000 0.903 118 E CA -0.797 55.439 56.400 -0.274 0.000 0.764 118 E CB 1.995 31.593 29.700 -0.171 0.000 1.252 118 E HN 0.310 nan 8.360 nan 0.000 0.446 119 I N 2.236 122.662 120.570 -0.239 0.000 2.354 119 I HA 0.403 4.567 4.170 -0.010 0.000 0.292 119 I C -0.178 175.879 176.117 -0.100 0.000 0.989 119 I CA -0.711 60.492 61.300 -0.162 0.000 1.188 119 I CB 0.804 38.714 38.000 -0.151 0.000 1.342 119 I HN 0.142 nan 8.210 nan 0.000 0.457 120 R N 3.466 123.923 120.500 -0.073 0.000 2.670 120 R HA 0.496 4.830 4.340 -0.010 0.000 0.289 120 R C -0.185 176.103 176.300 -0.020 0.000 0.965 120 R CA -0.650 55.438 56.100 -0.021 0.000 0.899 120 R CB 2.301 32.618 30.300 0.028 0.000 1.173 120 R HN 0.758 nan 8.270 nan 0.000 0.456 121 T N -1.358 113.221 114.554 0.041 0.000 2.732 121 T HA 0.491 4.835 4.350 -0.010 0.000 0.287 121 T C 0.859 175.734 174.700 0.293 0.000 0.993 121 T CA -0.391 61.774 62.100 0.109 0.000 0.966 121 T CB 1.155 70.080 68.868 0.095 0.000 1.047 121 T HN 0.539 nan 8.240 nan 0.000 0.527 122 G N -0.628 108.439 108.800 0.445 0.000 2.583 122 G HA2 0.585 4.539 3.960 -0.010 0.000 0.280 122 G HA3 0.585 4.539 3.960 -0.010 0.000 0.280 122 G C -0.678 174.323 174.900 0.169 0.000 1.376 122 G CA -1.302 44.049 45.100 0.418 0.000 1.043 122 G HN 0.819 nan 8.290 nan 0.000 0.538 123 L N 0.510 121.771 121.223 0.064 0.000 2.305 123 L HA 0.427 4.761 4.340 -0.010 0.000 0.281 123 L C 1.060 177.946 176.870 0.025 0.000 1.085 123 L CA -0.639 54.218 54.840 0.028 0.000 0.813 123 L CB 1.016 43.068 42.059 -0.013 0.000 1.157 123 L HN 0.543 nan 8.230 nan 0.000 0.436 124 I N 2.159 122.747 120.570 0.029 0.000 2.556 124 I HA 0.475 4.639 4.170 -0.010 0.000 0.284 124 I C 0.921 177.043 176.117 0.008 0.000 1.114 124 I CA 0.130 61.445 61.300 0.024 0.000 1.418 124 I CB -0.497 37.517 38.000 0.025 0.000 1.394 124 I HN 0.905 nan 8.210 nan 0.000 0.552 132 V N 0.175 120.100 119.914 0.017 0.000 2.732 132 V HA 0.812 4.926 4.120 -0.010 0.000 0.310 132 V C 0.270 176.373 176.094 0.015 0.000 1.053 132 V CA 0.152 62.461 62.300 0.016 0.000 0.957 132 V CB 1.306 33.140 31.823 0.018 0.000 1.018 132 V HN 0.753 nan 8.190 nan 0.000 0.452 139 T N -0.430 114.122 114.554 -0.005 0.000 2.943 139 T HA 0.808 5.152 4.350 -0.010 0.000 0.284 139 T C -0.690 174.009 174.700 -0.002 0.000 1.015 139 T CA -0.281 61.816 62.100 -0.005 0.000 1.042 139 T CB 0.834 69.701 68.868 -0.003 0.000 1.055 139 T HN 2.059 nan 8.240 nan 0.000 0.500 140 L N 0.866 122.087 121.223 -0.003 0.000 2.639 140 L HA 0.645 4.979 4.340 -0.010 0.000 0.264 140 L C -0.198 176.674 176.870 0.003 0.000 0.948 140 L CA -0.659 54.182 54.840 0.002 0.000 0.912 140 L CB 0.992 43.051 42.059 -0.000 0.000 1.294 140 L HN 0.885 nan 8.230 nan 0.000 0.412 141 K N 4.273 124.679 120.400 0.010 0.000 2.258 141 K HA 0.861 5.175 4.320 -0.010 0.000 0.284 141 K C -0.156 176.454 176.600 0.018 0.000 1.051 141 K CA 0.347 56.641 56.287 0.012 0.000 0.923 141 K CB 0.550 33.060 32.500 0.017 0.000 1.046 141 K HN 1.363 nan 8.250 nan 0.000 0.474 142 I N 1.509 122.083 120.570 0.006 0.000 2.315 142 I HA 0.832 4.995 4.170 -0.010 0.000 0.291 142 I C 0.696 176.814 176.117 0.002 0.000 1.006 142 I CA -0.063 61.238 61.300 0.001 0.000 1.265 142 I CB 0.314 38.300 38.000 -0.023 0.000 1.387 142 I HN 1.104 nan 8.210 nan 0.000 0.475 143 T N 3.412 117.984 114.554 0.031 0.000 2.856 143 T HA 0.687 5.031 4.350 -0.010 0.000 0.283 143 T C 0.464 175.189 174.700 0.042 0.000 1.008 143 T CA -0.456 61.679 62.100 0.058 0.000 0.997 143 T CB 0.902 69.842 68.868 0.119 0.000 0.992 143 T HN 0.724 nan 8.240 nan 0.000 0.454 144 L N 1.137 122.377 121.223 0.029 0.000 2.628 144 L HA 0.204 4.538 4.340 -0.010 0.000 0.229 144 L C 0.501 177.526 176.870 0.258 0.000 1.137 144 L CA -0.338 54.504 54.840 0.005 0.000 0.909 144 L CB 0.247 42.271 42.059 -0.058 0.000 1.137 144 L HN 0.653 nan 8.230 nan 0.000 0.470 145 D N 1.231 121.798 120.400 0.279 0.000 2.363 145 D HA 0.021 4.655 4.640 -0.010 0.000 0.263 145 D C 1.331 177.788 176.300 0.263 0.000 1.258 145 D CA 0.671 54.808 54.000 0.228 0.000 0.907 145 D CB 0.766 41.644 40.800 0.130 0.000 1.107 145 D HN 0.200 nan 8.370 nan 0.000 0.495 146 N N 3.182 122.002 118.700 0.200 0.000 2.513 146 N HA -0.154 4.580 4.740 -0.010 0.000 0.187 146 N C 1.780 177.174 175.510 -0.194 0.000 1.056 146 N CA 1.386 54.421 53.050 -0.024 0.000 0.907 146 N CB -0.357 38.154 38.487 0.041 0.000 0.954 146 N HN 0.547 nan 8.380 nan 0.000 0.445 147 A N -0.876 121.896 122.820 -0.079 0.000 1.969 147 A HA 0.189 4.502 4.320 -0.010 0.000 0.218 147 A C 2.273 179.786 177.584 -0.118 0.000 1.169 147 A CA 1.943 53.928 52.037 -0.087 0.000 0.635 147 A CB -1.029 17.952 19.000 -0.031 0.000 0.810 147 A HN 1.177 nan 8.150 nan 0.000 0.445 148 Y N -0.143 120.099 120.300 -0.097 0.000 2.490 148 Y HA 0.380 4.924 4.550 -0.010 0.000 0.281 148 Y C 2.073 177.842 175.900 -0.219 0.000 1.174 148 Y CA 0.696 58.756 58.100 -0.066 0.000 1.295 148 Y CB -1.228 37.283 38.460 0.086 0.000 1.062 148 Y HN 0.602 nan 8.280 nan 0.000 0.522 149 M N -0.892 118.326 119.600 -0.637 0.000 2.557 149 M HA -0.000 4.474 4.480 -0.010 0.000 0.259 149 M C 0.354 176.332 176.300 -0.536 0.000 1.086 149 M CA 2.274 56.867 55.300 -1.178 0.000 1.096 149 M CB -0.044 31.353 32.600 -2.005 0.000 1.424 149 M HN 0.406 nan 8.290 nan 0.000 0.488 150 E N 0.524 120.543 120.200 -0.301 0.000 2.676 150 E HA 0.140 4.484 4.350 -0.010 0.000 0.222 150 E C 0.401 176.952 176.600 -0.082 0.000 0.968 150 E CA 0.128 56.434 56.400 -0.156 0.000 1.090 150 E CB 0.887 30.501 29.700 -0.144 0.000 1.066 150 E HN 0.589 nan 8.360 nan 0.000 0.496 151 K N 0.970 121.329 120.400 -0.070 0.000 3.109 151 K HA 0.295 4.609 4.320 -0.010 0.000 0.214 151 K C -0.220 176.387 176.600 0.011 0.000 1.196 151 K CA -0.269 56.002 56.287 -0.027 0.000 1.115 151 K CB -0.914 31.569 32.500 -0.029 0.000 1.103 151 K HN 0.033 nan 8.250 nan 0.000 0.467 152 C N 2.372 121.689 119.300 0.030 0.000 2.593 152 C HA 0.642 5.096 4.460 -0.010 0.000 0.409 152 C C 0.296 175.312 174.990 0.043 0.000 1.304 152 C CA -0.102 58.954 59.018 0.064 0.000 2.007 152 C CB -0.362 27.435 27.740 0.095 0.000 2.614 152 C HN 0.945 nan 8.230 nan 0.000 0.585 153 D N 0.229 120.655 120.400 0.043 0.000 2.838 153 D HA 0.409 5.043 4.640 -0.010 0.000 0.334 153 D C 0.565 176.882 176.300 0.028 0.000 1.315 153 D CA -0.048 53.970 54.000 0.030 0.000 0.917 153 D CB 0.287 41.100 40.800 0.021 0.000 1.435 153 D HN 0.294 nan 8.370 nan 0.000 0.517 154 E N -1.401 118.812 120.200 0.021 0.000 2.333 154 E HA -0.063 4.281 4.350 -0.010 0.000 0.198 154 E C 1.581 178.191 176.600 0.016 0.000 1.007 154 E CA 2.174 58.584 56.400 0.017 0.000 0.845 154 E CB -1.620 28.087 29.700 0.012 0.000 0.766 154 E HN 0.611 nan 8.360 nan 0.000 0.507 155 N N -0.797 117.914 118.700 0.018 0.000 2.482 155 N HA 0.478 5.212 4.740 -0.010 0.000 0.179 155 N C 0.923 176.448 175.510 0.024 0.000 1.039 155 N CA 0.964 54.024 53.050 0.018 0.000 0.884 155 N CB 0.384 38.880 38.487 0.015 0.000 1.113 155 N HN 1.063 nan 8.380 nan 0.000 0.440 156 I N 0.291 120.882 120.570 0.034 0.000 2.466 156 I HA 0.813 4.977 4.170 -0.010 0.000 0.289 156 I C -1.158 175.002 176.117 0.071 0.000 1.026 156 I CA -1.211 60.120 61.300 0.050 0.000 1.078 156 I CB 1.104 39.136 38.000 0.054 0.000 1.249 156 I HN 0.357 nan 8.210 nan 0.000 0.429 157 L N 5.891 127.162 121.223 0.082 0.000 2.372 157 L HA 0.778 5.112 4.340 -0.010 0.000 0.274 157 L C -0.846 176.116 176.870 0.152 0.000 0.988 157 L CA -0.847 54.057 54.840 0.107 0.000 0.833 157 L CB 1.428 43.524 42.059 0.062 0.000 1.236 157 L HN 0.856 nan 8.230 nan 0.000 0.410 158 W N 6.743 128.049 121.300 0.011 0.000 2.316 158 W HA 0.670 5.324 4.660 -0.009 0.000 0.321 158 W C -1.489 175.043 176.519 0.023 0.000 1.203 158 W CA -0.422 56.931 57.345 0.014 0.000 1.214 158 W CB 0.845 30.312 29.460 0.012 0.000 1.169 158 W HN 0.456 nan 8.180 nan 0.000 0.561 159 L N 5.354 126.070 121.223 -0.845 0.000 2.354 159 L HA 0.275 4.609 4.340 -0.010 0.000 0.264 159 L C 0.500 176.475 176.870 -1.492 0.000 1.008 159 L CA -0.886 53.436 54.840 -0.864 0.000 0.819 159 L CB 2.147 43.977 42.059 -0.382 0.000 1.339 159 L HN 0.543 nan 8.230 nan 0.000 0.420 160 D N -0.738 119.080 120.400 -0.971 0.000 2.328 160 D HA -0.090 4.544 4.640 -0.010 0.000 0.221 160 D C 0.131 176.325 176.300 -0.177 0.000 1.072 160 D CA 0.152 53.771 54.000 -0.635 0.000 0.850 160 D CB -0.097 40.576 40.800 -0.212 0.000 0.922 160 D HN 0.422 nan 8.370 nan 0.000 0.516 161 Y N 1.716 121.836 120.300 -0.301 0.000 2.676 161 Y HA 0.233 4.777 4.550 -0.010 0.000 0.338 161 Y C 0.850 176.668 175.900 -0.136 0.000 1.057 161 Y CA -0.920 57.085 58.100 -0.159 0.000 1.314 161 Y CB 0.580 38.968 38.460 -0.121 0.000 1.164 161 Y HN -0.290 nan 8.280 nan 0.000 0.509 162 K N 2.181 122.519 120.400 -0.103 0.000 2.152 162 K HA -0.170 4.144 4.320 -0.010 0.000 0.206 162 K C 1.034 177.448 176.600 -0.310 0.000 1.048 162 K CA 1.208 57.398 56.287 -0.163 0.000 0.933 162 K CB 0.049 32.523 32.500 -0.043 0.000 0.721 162 K HN 0.600 nan 8.250 nan 0.000 0.447 163 N N 0.887 119.251 118.700 -0.560 0.000 2.322 163 N HA 0.051 4.785 4.740 -0.010 0.000 0.194 163 N C 1.267 176.317 175.510 -0.767 0.000 1.126 163 N CA 0.089 52.809 53.050 -0.550 0.000 0.845 163 N CB 0.251 38.548 38.487 -0.317 0.000 0.976 163 N HN 0.199 nan 8.380 nan 0.000 0.475 164 I N 0.303 120.276 120.570 -0.996 0.000 2.248 164 I HA -0.354 3.809 4.170 -0.010 0.000 0.248 164 I C 1.664 177.630 176.117 -0.252 0.000 1.107 164 I CA 1.267 62.203 61.300 -0.608 0.000 1.373 164 I CB 0.086 37.908 38.000 -0.296 0.000 1.055 164 I HN 0.144 nan 8.210 nan 0.000 0.418 165 C N 1.203 120.375 119.300 -0.214 0.000 2.432 165 C HA -0.075 4.378 4.460 -0.010 0.000 0.282 165 C C 3.056 177.994 174.990 -0.086 0.000 1.388 165 C CA 1.267 60.216 59.018 -0.116 0.000 1.777 165 C CB -1.529 26.153 27.740 -0.096 0.000 1.882 165 C HN 0.633 nan 8.230 nan 0.000 0.520 166 K N 0.374 120.711 120.400 -0.105 0.000 2.217 166 K HA 0.036 4.350 4.320 -0.010 0.000 0.202 166 K C 1.726 178.312 176.600 -0.023 0.000 1.051 166 K CA 1.722 57.974 56.287 -0.058 0.000 0.952 166 K CB -0.783 31.682 32.500 -0.057 0.000 0.736 166 K HN 0.615 nan 8.250 nan 0.000 0.453 167 V N -4.448 115.458 119.914 -0.014 0.000 3.565 167 V HA 0.594 4.708 4.120 -0.010 0.000 0.260 167 V C 1.153 177.271 176.094 0.040 0.000 1.231 167 V CA 0.220 62.547 62.300 0.045 0.000 1.100 167 V CB -0.404 31.500 31.823 0.134 0.000 0.807 167 V HN 0.339 nan 8.190 nan 0.000 0.454 168 V N 0.164 120.087 119.914 0.015 0.000 2.713 168 V HA 0.988 5.102 4.120 -0.010 0.000 0.307 168 V C -0.059 176.034 176.094 -0.003 0.000 1.052 168 V CA -0.188 62.118 62.300 0.011 0.000 0.967 168 V CB 1.309 33.135 31.823 0.006 0.000 1.019 168 V HN 0.650 nan 8.190 nan 0.000 0.459 169 E N 1.471 121.668 120.200 -0.003 0.000 2.392 169 E HA 0.852 5.196 4.350 -0.010 0.000 0.269 169 E C -0.236 176.357 176.600 -0.011 0.000 0.924 169 E CA -0.434 55.961 56.400 -0.008 0.000 0.784 169 E CB 1.175 30.871 29.700 -0.006 0.000 1.292 169 E HN 2.539 nan 8.360 nan 0.000 0.447 170 V N 0.143 120.050 119.914 -0.012 0.000 2.584 170 V HA 0.436 4.550 4.120 -0.010 0.000 0.303 170 V C 1.709 177.795 176.094 -0.014 0.000 1.035 170 V CA 1.998 64.290 62.300 -0.013 0.000 1.172 170 V CB -0.425 31.391 31.823 -0.012 0.000 0.896 170 V HN 2.244 nan 8.190 nan 0.000 0.486 171 G N 2.507 111.296 108.800 -0.017 0.000 2.254 171 G HA2 0.076 4.030 3.960 -0.010 0.000 0.225 171 G HA3 0.076 4.030 3.960 -0.010 0.000 0.225 171 G C 0.800 175.687 174.900 -0.021 0.000 1.003 171 G CA 0.509 45.598 45.100 -0.019 0.000 0.622 171 G HN 2.529 nan 8.290 nan 0.000 0.507 172 S N 0.644 116.334 115.700 -0.017 0.000 2.549 172 S HA 0.683 5.146 4.470 -0.010 0.000 0.286 172 S C 0.505 175.092 174.600 -0.022 0.000 1.314 172 S CA 1.701 59.894 58.200 -0.012 0.000 1.062 172 S CB 0.183 63.383 63.200 -0.001 0.000 0.865 172 S HN 1.822 nan 8.310 nan 0.000 0.498 173 K N 2.123 122.510 120.400 -0.022 0.000 2.144 173 K HA 0.777 5.091 4.320 -0.010 0.000 0.270 173 K C -0.482 176.091 176.600 -0.045 0.000 1.005 173 K CA -0.307 55.938 56.287 -0.069 0.000 0.932 173 K CB 0.342 32.788 32.500 -0.090 0.000 1.021 173 K HN 0.723 nan 8.250 nan 0.000 0.462 174 I N 1.874 122.374 120.570 -0.116 0.000 2.478 174 I HA 0.339 4.503 4.170 -0.010 0.000 0.287 174 I C -1.243 174.801 176.117 -0.122 0.000 1.042 174 I CA -1.004 60.269 61.300 -0.045 0.000 1.067 174 I CB 1.754 39.741 38.000 -0.022 0.000 1.233 174 I HN 0.680 nan 8.210 nan 0.000 0.431 175 Y N 4.933 125.238 120.300 0.008 0.000 2.361 175 Y HA 0.617 5.160 4.550 -0.011 0.000 0.332 175 Y C -0.032 175.869 175.900 0.001 0.000 1.101 175 Y CA -0.625 57.479 58.100 0.006 0.000 1.137 175 Y CB 2.031 40.495 38.460 0.008 0.000 1.207 175 Y HN 0.164 nan 8.280 nan 0.000 0.463 176 V N 2.498 122.506 119.914 0.156 0.000 2.656 176 V HA 0.301 4.415 4.120 -0.010 0.000 0.307 176 V C -0.895 175.251 176.094 0.087 0.000 1.051 176 V CA -1.189 61.164 62.300 0.090 0.000 0.893 176 V CB 1.702 33.555 31.823 0.050 0.000 0.999 176 V HN 0.838 nan 8.190 nan 0.000 0.426 177 D N 3.757 124.194 120.400 0.061 0.000 3.729 177 D HA -0.130 4.504 4.640 -0.010 0.000 0.242 177 D C 0.526 176.857 176.300 0.052 0.000 1.091 177 D CA 2.128 56.158 54.000 0.050 0.000 1.096 177 D CB -0.898 39.931 40.800 0.047 0.000 0.901 177 D HN 1.463 nan 8.370 nan 0.000 0.416 178 D N 0.937 121.357 120.400 0.033 0.000 2.706 178 D HA 0.121 4.755 4.640 -0.010 0.000 0.230 178 D C 1.784 178.094 176.300 0.016 0.000 1.184 178 D CA 1.887 55.896 54.000 0.014 0.000 0.628 178 D CB -1.899 38.910 40.800 0.014 0.000 1.019 178 D HN 2.063 nan 8.370 nan 0.000 0.415 179 G N -1.863 106.971 108.800 0.056 0.000 2.184 179 G HA2 -0.100 3.854 3.960 -0.010 0.000 0.264 179 G HA3 -0.100 3.854 3.960 -0.010 0.000 0.264 179 G C 1.267 176.301 174.900 0.225 0.000 0.975 179 G CA 1.093 46.261 45.100 0.113 0.000 0.642 179 G HN 1.757 nan 8.290 nan 0.000 0.536 180 L N 0.084 121.388 121.223 0.136 0.000 2.046 180 L HA 0.365 4.699 4.340 -0.010 0.000 0.208 180 L C 1.344 178.280 176.870 0.109 0.000 1.077 180 L CA 1.701 56.602 54.840 0.103 0.000 0.747 180 L CB 0.034 42.132 42.059 0.065 0.000 0.896 180 L HN 0.422 nan 8.230 nan 0.000 0.432 181 I N -0.796 119.839 120.570 0.110 0.000 2.441 181 I HA 0.284 4.448 4.170 -0.010 0.000 0.295 181 I C -0.154 175.966 176.117 0.005 0.000 0.994 181 I CA -0.357 60.974 61.300 0.052 0.000 1.144 181 I CB 1.729 39.748 38.000 0.033 0.000 1.314 181 I HN -0.083 nan 8.210 nan 0.000 0.445 182 S N 6.554 122.192 115.700 -0.103 0.000 2.542 182 S HA 0.859 5.322 4.470 -0.010 0.000 0.293 182 S C -1.043 173.430 174.600 -0.211 0.000 1.089 182 S CA -0.528 57.479 58.200 -0.321 0.000 0.961 182 S CB 0.991 63.950 63.200 -0.402 0.000 1.062 182 S HN 0.467 nan 8.310 nan 0.000 0.483 183 L N 2.303 123.383 121.223 -0.237 0.000 2.434 183 L HA 0.750 5.083 4.340 -0.010 0.000 0.260 183 L C -0.110 176.679 176.870 -0.135 0.000 0.983 183 L CA -0.931 53.826 54.840 -0.138 0.000 0.820 183 L CB 1.772 43.778 42.059 -0.088 0.000 1.361 183 L HN 0.690 nan 8.230 nan 0.000 0.410 184 Q N 1.602 121.348 119.800 -0.090 0.000 2.316 184 Q HA 0.802 5.136 4.340 -0.010 0.000 0.264 184 Q C -0.223 175.749 176.000 -0.046 0.000 0.987 184 Q CA -0.141 55.621 55.803 -0.068 0.000 0.852 184 Q CB 1.634 30.338 28.738 -0.056 0.000 1.287 184 Q HN 0.692 nan 8.270 nan 0.000 0.448 192 F N 0.007 119.944 119.950 -0.023 0.000 2.626 192 F HA 0.911 5.432 4.527 -0.010 0.000 0.311 192 F C -1.591 174.195 175.800 -0.023 0.000 1.088 192 F CA -1.451 56.539 58.000 -0.016 0.000 0.949 192 F CB 1.674 40.673 39.000 -0.003 0.000 1.322 192 F HN 0.247 nan 8.300 nan 0.000 0.461 193 L N 2.560 123.772 121.223 -0.020 0.000 2.436 193 L HA 0.796 5.130 4.340 -0.010 0.000 0.268 193 L C -0.179 176.683 176.870 -0.013 0.000 0.974 193 L CA -1.260 53.568 54.840 -0.021 0.000 0.826 193 L CB 1.545 43.587 42.059 -0.028 0.000 1.291 193 L HN 1.081 nan 8.230 nan 0.000 0.406 194 V N 1.372 121.279 119.914 -0.013 0.000 2.370 194 V HA 0.787 4.901 4.120 -0.010 0.000 0.283 194 V C 0.152 176.237 176.094 -0.014 0.000 1.023 194 V CA -0.294 62.000 62.300 -0.010 0.000 0.857 194 V CB 1.687 33.505 31.823 -0.008 0.000 0.985 194 V HN 0.687 nan 8.190 nan 0.000 0.443 195 T N 1.408 115.953 114.554 -0.015 0.000 2.907 195 T HA 0.851 5.195 4.350 -0.010 0.000 0.292 195 T C -0.363 174.325 174.700 -0.021 0.000 1.043 195 T CA 0.192 62.279 62.100 -0.022 0.000 1.003 195 T CB 1.646 70.498 68.868 -0.027 0.000 1.084 195 T HN 1.659 nan 8.240 nan 0.000 0.483 196 E N 1.565 121.749 120.200 -0.027 0.000 2.129 196 E HA 0.577 4.920 4.350 -0.010 0.000 0.268 196 E C -0.007 176.572 176.600 -0.036 0.000 0.900 196 E CA -1.048 55.337 56.400 -0.026 0.000 0.755 196 E CB 1.013 30.699 29.700 -0.024 0.000 1.117 196 E HN 0.852 nan 8.360 nan 0.000 0.410 197 V N 4.043 123.939 119.914 -0.030 0.000 2.506 197 V HA -0.062 4.051 4.120 -0.010 0.000 0.296 197 V C 1.278 177.348 176.094 -0.041 0.000 1.004 197 V CA 0.806 63.084 62.300 -0.037 0.000 1.150 197 V CB -0.004 31.806 31.823 -0.022 0.000 0.911 197 V HN 0.979 nan 8.190 nan 0.000 0.476 198 E N 3.370 123.533 120.200 -0.062 0.000 2.075 198 E HA 0.029 4.372 4.350 -0.010 0.000 0.190 198 E C 1.127 177.702 176.600 -0.042 0.000 0.969 198 E CA 1.079 57.444 56.400 -0.059 0.000 0.815 198 E CB 0.145 29.791 29.700 -0.089 0.000 0.776 198 E HN 0.853 nan 8.360 nan 0.000 0.457 199 N N 0.857 119.530 118.700 -0.046 0.000 2.531 199 N HA 0.408 5.142 4.740 -0.010 0.000 0.268 199 N C -0.170 175.335 175.510 -0.008 0.000 1.023 199 N CA 0.039 53.080 53.050 -0.016 0.000 0.896 199 N CB 1.403 39.892 38.487 0.003 0.000 1.233 199 N HN 0.154 nan 8.380 nan 0.000 0.512 200 G N -0.405 108.394 108.800 -0.002 0.000 2.616 200 G HA2 0.789 4.743 3.960 -0.010 0.000 0.268 200 G HA3 0.789 4.743 3.960 -0.010 0.000 0.268 200 G C 0.634 175.541 174.900 0.012 0.000 1.213 200 G CA 0.244 45.345 45.100 0.003 0.000 0.926 200 G HN 1.442 nan 8.290 nan 0.000 0.523 201 G N -1.731 107.077 108.800 0.013 0.000 2.320 201 G HA2 0.440 4.394 3.960 -0.010 0.000 0.296 201 G HA3 0.440 4.394 3.960 -0.010 0.000 0.296 201 G C -0.798 174.112 174.900 0.017 0.000 1.306 201 G CA -0.421 44.690 45.100 0.018 0.000 0.836 201 G HN 0.906 nan 8.290 nan 0.000 0.517 202 S N -0.595 115.116 115.700 0.019 0.000 2.505 202 S HA 0.565 5.029 4.470 -0.010 0.000 0.276 202 S C 0.467 175.081 174.600 0.022 0.000 1.274 202 S CA 0.287 58.498 58.200 0.018 0.000 1.053 202 S CB 0.782 63.992 63.200 0.016 0.000 0.919 202 S HN 1.698 nan 8.310 nan 0.000 0.490 203 L N 2.778 124.014 121.223 0.023 0.000 2.277 203 L HA 0.895 5.229 4.340 -0.010 0.000 0.284 203 L C 0.770 177.658 176.870 0.030 0.000 1.028 203 L CA -0.695 54.162 54.840 0.028 0.000 0.835 203 L CB 0.133 42.210 42.059 0.029 0.000 1.215 203 L HN 0.906 nan 8.230 nan 0.000 0.425 204 G N 1.200 110.019 108.800 0.031 0.000 2.509 204 G HA2 0.559 4.513 3.960 -0.010 0.000 0.269 204 G HA3 0.559 4.513 3.960 -0.010 0.000 0.269 204 G C 0.207 175.132 174.900 0.042 0.000 1.416 204 G CA 0.113 45.232 45.100 0.031 0.000 1.052 204 G HN 0.824 nan 8.290 nan 0.000 0.542 205 S N -1.111 114.614 115.700 0.042 0.000 2.608 205 S HA 0.523 4.987 4.470 -0.010 0.000 0.291 205 S C 0.578 175.215 174.600 0.062 0.000 1.146 205 S CA 0.387 58.619 58.200 0.055 0.000 1.043 205 S CB 1.347 64.572 63.200 0.042 0.000 1.037 205 S HN 1.579 nan 8.310 nan 0.000 0.520 206 K N 0.574 121.026 120.400 0.086 0.000 3.148 206 K HA -0.174 4.140 4.320 -0.010 0.000 0.267 206 K C -0.355 176.283 176.600 0.064 0.000 0.996 206 K CA 1.266 57.606 56.287 0.088 0.000 0.737 206 K CB -2.327 30.219 32.500 0.076 0.000 1.308 206 K HN 0.379 nan 8.250 nan 0.000 0.470 207 K N -0.088 120.347 120.400 0.058 0.000 2.118 207 K HA 0.599 4.913 4.320 -0.010 0.000 0.267 207 K C 1.060 177.675 176.600 0.025 0.000 0.991 207 K CA -0.104 56.208 56.287 0.042 0.000 0.916 207 K CB 1.483 34.009 32.500 0.043 0.000 1.041 207 K HN 0.603 nan 8.250 nan 0.000 0.455 208 G N 0.513 109.321 108.800 0.013 0.000 2.442 208 G HA2 0.374 4.328 3.960 -0.010 0.000 0.249 208 G HA3 0.374 4.328 3.960 -0.010 0.000 0.249 208 G C -0.619 174.277 174.900 -0.006 0.000 1.263 208 G CA -0.362 44.728 45.100 -0.016 0.000 0.846 208 G HN 0.231 nan 8.290 nan 0.000 0.555 209 V N 2.456 122.352 119.914 -0.030 0.000 2.604 209 V HA 0.402 4.516 4.120 -0.010 0.000 0.305 209 V C -0.469 175.618 176.094 -0.012 0.000 1.043 209 V CA -1.003 61.297 62.300 0.000 0.000 0.888 209 V CB 2.109 33.929 31.823 -0.005 0.000 0.995 209 V HN 0.803 nan 8.190 nan 0.000 0.429 210 N N 3.347 122.084 118.700 0.061 0.000 2.269 210 N HA 0.709 5.442 4.740 -0.010 0.000 0.304 210 N C -1.202 174.397 175.510 0.147 0.000 1.072 210 N CA -0.604 52.490 53.050 0.074 0.000 0.802 210 N CB 2.176 40.695 38.487 0.054 0.000 1.348 210 N HN 0.551 nan 8.380 nan 0.000 0.484 211 L N 2.246 123.551 121.223 0.136 0.000 2.445 211 L HA 0.460 4.794 4.340 -0.010 0.000 0.252 211 L C -2.368 174.587 176.870 0.141 0.000 1.105 211 L CA -1.774 53.152 54.840 0.144 0.000 0.943 211 L CB 0.872 43.014 42.059 0.139 0.000 1.277 211 L HN 0.244 nan 8.230 nan 0.000 0.465 212 P HA 0.019 nan 4.420 nan 0.000 0.260 212 P C 1.078 178.409 177.300 0.052 0.000 1.185 212 P CA 0.991 64.163 63.100 0.119 0.000 0.763 212 P CB 0.869 32.672 31.700 0.171 0.000 0.776 213 G N 2.302 111.111 108.800 0.016 0.000 2.234 213 G HA2 -0.224 3.729 3.960 -0.010 0.000 0.260 213 G HA3 -0.224 3.729 3.960 -0.010 0.000 0.260 213 G C 0.444 175.350 174.900 0.009 0.000 0.987 213 G CA 0.060 45.116 45.100 -0.074 0.000 0.625 213 G HN 0.860 nan 8.290 nan 0.000 0.532 214 A N 0.224 123.080 122.820 0.060 0.000 2.340 214 A HA 0.811 5.125 4.320 -0.010 0.000 0.268 214 A C 0.802 178.439 177.584 0.089 0.000 1.100 214 A CA 0.886 52.971 52.037 0.079 0.000 0.803 214 A CB 0.865 19.931 19.000 0.110 0.000 1.043 214 A HN 1.977 nan 8.150 nan 0.000 0.488 215 A N 2.839 125.707 122.820 0.079 0.000 2.922 215 A HA 0.493 4.807 4.320 -0.010 0.000 0.298 215 A C 0.085 177.729 177.584 0.100 0.000 1.588 215 A CA -0.327 51.748 52.037 0.064 0.000 1.288 215 A CB -0.839 18.189 19.000 0.047 0.000 1.130 215 A HN 0.832 nan 8.150 nan 0.000 0.557 216 V N 3.113 123.092 119.914 0.110 0.000 2.485 216 V HA 0.017 4.131 4.120 -0.010 0.000 0.287 216 V C 0.864 177.023 176.094 0.107 0.000 1.022 216 V CA 0.656 63.043 62.300 0.146 0.000 1.067 216 V CB 0.697 32.618 31.823 0.163 0.000 0.967 216 V HN 0.932 nan 8.190 nan 0.000 0.479 217 D N 3.948 124.458 120.400 0.184 0.000 2.388 217 D HA 0.092 4.726 4.640 -0.010 0.000 0.221 217 D C 0.409 176.786 176.300 0.129 0.000 1.133 217 D CA -0.337 53.746 54.000 0.139 0.000 0.831 217 D CB -0.082 40.807 40.800 0.148 0.000 0.962 217 D HN 0.429 nan 8.370 nan 0.000 0.502 218 L N 0.549 121.815 121.223 0.073 0.000 2.516 218 L HA 0.119 4.453 4.340 -0.010 0.000 0.288 218 L C -1.662 175.249 176.870 0.067 0.000 1.246 218 L CA -1.186 53.680 54.840 0.043 0.000 0.844 218 L CB -0.179 41.850 42.059 -0.050 0.000 1.106 218 L HN -0.116 nan 8.230 nan 0.000 0.509 219 P HA -0.030 nan 4.420 nan 0.000 0.267 219 P C 0.094 177.427 177.300 0.056 0.000 1.200 219 P CA 0.016 63.148 63.100 0.053 0.000 0.772 219 P CB 0.701 32.430 31.700 0.049 0.000 0.855 220 A N 2.530 125.373 122.820 0.039 0.000 1.948 220 A HA -0.079 4.235 4.320 -0.010 0.000 0.220 220 A C 0.816 178.428 177.584 0.047 0.000 1.177 220 A CA 1.671 53.728 52.037 0.032 0.000 0.636 220 A CB -0.579 18.427 19.000 0.011 0.000 0.815 220 A HN 0.430 nan 8.150 nan 0.000 0.449 221 V N 0.668 120.607 119.914 0.041 0.000 2.525 221 V HA 0.387 4.501 4.120 -0.010 0.000 0.299 221 V C 0.275 176.392 176.094 0.039 0.000 1.034 221 V CA -0.309 62.013 62.300 0.038 0.000 0.863 221 V CB 1.550 33.390 31.823 0.029 0.000 0.999 221 V HN 0.562 nan 8.190 nan 0.000 0.423 222 S N 3.178 118.900 115.700 0.037 0.000 2.608 222 S HA 0.269 4.732 4.470 -0.010 0.000 0.261 222 S C 0.950 175.572 174.600 0.037 0.000 1.314 222 S CA -0.284 57.937 58.200 0.034 0.000 0.992 222 S CB 0.919 64.134 63.200 0.025 0.000 0.935 222 S HN 0.724 nan 8.310 nan 0.000 0.564 223 E N 0.694 120.916 120.200 0.037 0.000 2.085 223 E HA -0.224 4.120 4.350 -0.010 0.000 0.194 223 E C 1.971 178.598 176.600 0.045 0.000 0.994 223 E CA 1.435 57.858 56.400 0.039 0.000 0.801 223 E CB -0.205 29.517 29.700 0.036 0.000 0.743 223 E HN 0.765 nan 8.360 nan 0.000 0.453 224 K N 0.916 121.342 120.400 0.044 0.000 2.032 224 K HA -0.203 4.111 4.320 -0.010 0.000 0.209 224 K C 1.646 178.294 176.600 0.080 0.000 1.048 224 K CA 1.833 58.156 56.287 0.059 0.000 0.927 224 K CB 0.055 32.586 32.500 0.051 0.000 0.712 224 K HN -0.031 nan 8.250 nan 0.000 0.441 225 D N 0.882 121.316 120.400 0.057 0.000 2.123 225 D HA -0.187 4.447 4.640 -0.010 0.000 0.196 225 D C 1.938 178.260 176.300 0.037 0.000 0.992 225 D CA 1.291 55.315 54.000 0.039 0.000 0.833 225 D CB -0.198 40.619 40.800 0.027 0.000 0.954 225 D HN 0.334 nan 8.370 nan 0.000 0.455 226 I N 0.769 121.366 120.570 0.046 0.000 2.226 226 I HA -0.302 3.861 4.170 -0.010 0.000 0.245 226 I C 2.425 178.585 176.117 0.071 0.000 1.100 226 I CA 1.213 62.541 61.300 0.047 0.000 1.374 226 I CB -0.236 37.791 38.000 0.045 0.000 1.057 226 I HN 0.001 nan 8.210 nan 0.000 0.413 227 Q N 0.302 120.165 119.800 0.104 0.000 2.119 227 Q HA -0.197 4.137 4.340 -0.010 0.000 0.201 227 Q C 1.716 177.865 176.000 0.249 0.000 0.972 227 Q CA 1.384 57.294 55.803 0.178 0.000 0.847 227 Q CB -0.094 28.748 28.738 0.173 0.000 0.903 227 Q HN 0.476 nan 8.270 nan 0.000 0.433 228 D N 0.660 121.174 120.400 0.190 0.000 2.149 228 D HA -0.087 4.547 4.640 -0.010 0.000 0.201 228 D C 1.870 178.121 176.300 -0.083 0.000 0.972 228 D CA 0.843 54.886 54.000 0.073 0.000 0.835 228 D CB -0.047 40.749 40.800 -0.006 0.000 0.966 228 D HN 0.193 nan 8.370 nan 0.000 0.476 229 L N 0.631 121.822 121.223 -0.054 0.000 2.093 229 L HA -0.154 4.180 4.340 -0.010 0.000 0.208 229 L C 2.496 179.345 176.870 -0.034 0.000 1.085 229 L CA 0.876 55.672 54.840 -0.075 0.000 0.755 229 L CB -0.224 41.806 42.059 -0.047 0.000 0.904 229 L HN -0.083 nan 8.230 nan 0.000 0.435 230 K N -0.320 120.095 120.400 0.025 0.000 2.057 230 K HA -0.203 4.111 4.320 -0.010 0.000 0.207 230 K C 1.812 178.434 176.600 0.037 0.000 1.049 230 K CA 1.526 57.837 56.287 0.040 0.000 0.931 230 K CB -0.980 31.570 32.500 0.082 0.000 0.714 230 K HN 0.347 nan 8.250 nan 0.000 0.440 231 F N 1.541 121.425 119.950 -0.111 0.000 2.134 231 F HA -0.071 4.450 4.527 -0.011 0.000 0.299 231 F C 2.314 178.011 175.800 -0.171 0.000 1.097 231 F CA 1.653 59.542 58.000 -0.184 0.000 1.264 231 F CB -0.836 37.871 39.000 -0.488 0.000 1.001 231 F HN 0.207 nan 8.300 nan 0.000 0.479 232 G N 0.026 108.729 108.800 -0.162 0.000 2.440 232 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.218 232 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.218 232 G C 1.717 176.489 174.900 -0.214 0.000 1.154 232 G CA 1.274 46.232 45.100 -0.237 0.000 0.767 232 G HN 0.357 nan 8.290 nan 0.000 0.552 233 V N 0.754 120.577 119.914 -0.151 0.000 2.295 233 V HA -0.172 3.941 4.120 -0.010 0.000 0.246 233 V C 2.666 178.678 176.094 -0.137 0.000 1.049 233 V CA 2.258 64.489 62.300 -0.114 0.000 1.024 233 V CB -0.593 31.189 31.823 -0.068 0.000 0.648 233 V HN 0.473 nan 8.190 nan 0.000 0.447 234 E N -0.261 119.837 120.200 -0.169 0.000 2.118 234 E HA -0.225 4.119 4.350 -0.010 0.000 0.195 234 E C 2.137 178.591 176.600 -0.243 0.000 0.992 234 E CA 1.071 57.362 56.400 -0.180 0.000 0.804 234 E CB -0.117 29.480 29.700 -0.172 0.000 0.741 234 E HN 0.546 nan 8.360 nan 0.000 0.458 235 Q N 0.385 119.957 119.800 -0.380 0.000 2.403 235 Q HA -0.046 4.288 4.340 -0.010 0.000 0.203 235 Q C -0.178 175.702 176.000 -0.201 0.000 0.932 235 Q CA 0.397 55.987 55.803 -0.356 0.000 0.945 235 Q CB 0.443 28.840 28.738 -0.568 0.000 1.045 235 Q HN 0.184 nan 8.270 nan 0.000 0.511 236 D N 0.073 120.376 120.400 -0.161 0.000 2.775 236 D HA -0.139 4.495 4.640 -0.010 0.000 0.235 236 D C -0.222 176.026 176.300 -0.086 0.000 1.120 236 D CA 0.583 54.524 54.000 -0.099 0.000 0.708 236 D CB -1.374 39.384 40.800 -0.070 0.000 1.084 236 D HN 0.161 nan 8.370 nan 0.000 0.434 237 V N -2.595 117.252 119.914 -0.111 0.000 3.096 237 V HA 0.293 4.407 4.120 -0.010 0.000 0.306 237 V C 1.438 177.490 176.094 -0.070 0.000 1.088 237 V CA 0.388 62.630 62.300 -0.097 0.000 1.129 237 V CB 1.255 32.998 31.823 -0.134 0.000 1.014 237 V HN 0.039 nan 8.190 nan 0.000 0.486 238 D N 2.584 122.951 120.400 -0.056 0.000 2.249 238 D HA 0.150 4.784 4.640 -0.010 0.000 0.205 238 D C 0.649 176.936 176.300 -0.023 0.000 0.962 238 D CA 1.629 55.617 54.000 -0.020 0.000 0.860 238 D CB 0.377 41.184 40.800 0.012 0.000 0.955 238 D HN 0.834 nan 8.370 nan 0.000 0.505 239 M N -1.530 118.024 119.600 -0.077 0.000 2.562 239 M HA 0.396 4.870 4.480 -0.010 0.000 0.281 239 M C -1.999 174.194 176.300 -0.179 0.000 1.195 239 M CA -0.845 54.415 55.300 -0.067 0.000 0.888 239 M CB 2.659 35.268 32.600 0.015 0.000 1.731 239 M HN -0.430 nan 8.290 nan 0.000 0.493 240 V N 2.721 122.582 119.914 -0.088 0.000 2.417 240 V HA 0.556 4.670 4.120 -0.010 0.000 0.291 240 V C -1.180 174.988 176.094 0.124 0.000 1.024 240 V CA -0.345 61.895 62.300 -0.100 0.000 0.861 240 V CB 1.695 33.480 31.823 -0.063 0.000 0.985 240 V HN 0.671 nan 8.190 nan 0.000 0.436 241 F N 3.542 123.476 119.950 -0.027 0.000 2.350 241 F HA 0.638 5.160 4.527 -0.008 0.000 0.365 241 F C 0.699 176.492 175.800 -0.010 0.000 1.122 241 F CA -1.563 56.430 58.000 -0.013 0.000 1.139 241 F CB 0.868 39.870 39.000 0.004 0.000 1.220 241 F HN 0.506 nan 8.300 nan 0.000 0.499 242 A N 2.842 125.763 122.820 0.168 0.000 2.269 242 A HA 0.539 4.853 4.320 -0.010 0.000 0.302 242 A C 0.410 178.050 177.584 0.092 0.000 1.266 242 A CA -0.399 51.692 52.037 0.090 0.000 0.894 242 A CB 0.053 19.081 19.000 0.047 0.000 1.147 242 A HN 0.602 nan 8.150 nan 0.000 0.537 243 S N 1.331 117.094 115.700 0.105 0.000 2.572 243 S HA 0.352 4.816 4.470 -0.010 0.000 0.279 243 S C 0.179 174.901 174.600 0.203 0.000 1.341 243 S CA 0.144 58.425 58.200 0.137 0.000 1.043 243 S CB -0.181 63.089 63.200 0.116 0.000 0.887 243 S HN 1.338 nan 8.310 nan 0.000 0.516 244 F N 1.253 121.199 119.950 -0.008 0.000 3.039 244 F HA -0.163 4.357 4.527 -0.012 0.000 0.287 244 F C -0.609 175.177 175.800 -0.023 0.000 0.956 244 F CA -0.215 57.774 58.000 -0.019 0.000 0.971 244 F CB -1.220 37.763 39.000 -0.029 0.000 0.943 244 F HN 0.403 nan 8.300 nan 0.000 0.766 245 I N 2.187 122.709 120.570 -0.081 0.000 2.396 245 I HA 0.112 4.276 4.170 -0.010 0.000 0.289 245 I C 1.423 177.401 176.117 -0.231 0.000 1.056 245 I CA 0.257 61.472 61.300 -0.143 0.000 1.365 245 I CB 1.200 39.147 38.000 -0.087 0.000 1.407 245 I HN 0.334 nan 8.210 nan 0.000 0.509 246 R N 4.893 125.228 120.500 -0.275 0.000 2.344 246 R HA 0.176 4.510 4.340 -0.010 0.000 0.209 246 R C -0.223 175.974 176.300 -0.171 0.000 0.886 246 R CA 0.235 56.174 56.100 -0.268 0.000 1.040 246 R CB 0.581 30.676 30.300 -0.343 0.000 1.114 246 R HN 0.622 nan 8.270 nan 0.000 0.547 247 K N -2.529 117.776 120.400 -0.158 0.000 2.642 247 K HA 0.458 4.771 4.320 -0.010 0.000 0.290 247 K C -0.189 176.305 176.600 -0.176 0.000 1.006 247 K CA -0.287 55.918 56.287 -0.137 0.000 0.869 247 K CB 0.975 33.414 32.500 -0.101 0.000 1.499 247 K HN -0.150 nan 8.250 nan 0.000 0.403 248 A N 1.126 123.830 122.820 -0.193 0.000 1.940 248 A HA -0.213 4.101 4.320 -0.010 0.000 0.219 248 A C 2.142 179.439 177.584 -0.478 0.000 1.176 248 A CA 2.586 54.421 52.037 -0.337 0.000 0.631 248 A CB -1.169 17.687 19.000 -0.239 0.000 0.814 248 A HN 0.889 nan 8.150 nan 0.000 0.446 249 S N 0.172 115.754 115.700 -0.196 0.000 2.399 249 S HA -0.200 4.264 4.470 -0.010 0.000 0.231 249 S C 1.356 175.908 174.600 -0.079 0.000 1.022 249 S CA 1.475 59.647 58.200 -0.048 0.000 0.983 249 S CB -0.524 62.696 63.200 0.032 0.000 0.803 249 S HN 0.538 nan 8.310 nan 0.000 0.480 250 D N 1.721 122.051 120.400 -0.118 0.000 2.117 250 D HA -0.034 4.600 4.640 -0.010 0.000 0.197 250 D C 2.176 178.422 176.300 -0.090 0.000 0.987 250 D CA 1.174 55.124 54.000 -0.083 0.000 0.829 250 D CB -0.598 40.144 40.800 -0.096 0.000 0.961 250 D HN 0.383 nan 8.370 nan 0.000 0.460 251 V N 0.908 120.716 119.914 -0.176 0.000 2.295 251 V HA -0.265 3.849 4.120 -0.010 0.000 0.246 251 V C 2.056 178.106 176.094 -0.073 0.000 1.049 251 V CA 1.778 63.982 62.300 -0.159 0.000 1.024 251 V CB -0.891 30.783 31.823 -0.247 0.000 0.648 251 V HN 0.325 nan 8.190 nan 0.000 0.447 252 H N 0.053 119.108 119.070 -0.025 0.000 2.387 252 H HA -0.162 4.389 4.556 -0.010 0.000 0.299 252 H C 2.442 177.763 175.328 -0.012 0.000 1.099 252 H CA 1.631 57.668 56.048 -0.019 0.000 1.315 252 H CB 0.067 29.818 29.762 -0.019 0.000 1.380 252 H HN 0.539 nan 8.280 nan 0.000 0.513 253 E N 0.366 120.623 120.200 0.095 0.000 2.072 253 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 253 E C 2.420 179.042 176.600 0.036 0.000 0.985 253 E CA 1.129 57.562 56.400 0.055 0.000 0.801 253 E CB 0.038 29.761 29.700 0.037 0.000 0.750 253 E HN 0.214 nan 8.360 nan 0.000 0.452 254 V N 1.396 121.324 119.914 0.023 0.000 2.287 254 V HA -0.290 3.824 4.120 -0.010 0.000 0.248 254 V C 2.418 178.523 176.094 0.018 0.000 1.053 254 V CA 2.085 64.393 62.300 0.014 0.000 1.027 254 V CB -0.495 31.331 31.823 0.004 0.000 0.646 254 V HN 0.138 nan 8.190 nan 0.000 0.447 255 R N 0.749 121.269 120.500 0.033 0.000 2.091 255 R HA -0.185 4.148 4.340 -0.010 0.000 0.238 255 R C 2.304 178.621 176.300 0.029 0.000 1.136 255 R CA 2.043 58.164 56.100 0.036 0.000 0.959 255 R CB -0.506 29.834 30.300 0.067 0.000 0.856 255 R HN 0.530 nan 8.270 nan 0.000 0.437 256 K N -0.486 119.935 120.400 0.035 0.000 2.057 256 K HA -0.082 4.232 4.320 -0.010 0.000 0.206 256 K C 1.761 178.371 176.600 0.017 0.000 1.050 256 K CA 1.569 57.870 56.287 0.024 0.000 0.935 256 K CB 0.008 32.525 32.500 0.028 0.000 0.715 256 K HN 0.098 nan 8.250 nan 0.000 0.439 257 V N 1.827 121.751 119.914 0.018 0.000 2.343 257 V HA -0.251 3.863 4.120 -0.010 0.000 0.247 257 V C 2.311 178.408 176.094 0.006 0.000 1.051 257 V CA 1.557 63.865 62.300 0.013 0.000 1.036 257 V CB -0.364 31.468 31.823 0.014 0.000 0.654 257 V HN 0.329 nan 8.190 nan 0.000 0.451 258 L N -0.269 120.955 121.223 0.001 0.000 2.083 258 L HA 0.111 4.445 4.340 -0.010 0.000 0.209 258 L C 1.519 178.386 176.870 -0.005 0.000 1.083 258 L CA 1.110 55.945 54.840 -0.008 0.000 0.752 258 L CB -1.040 41.012 42.059 -0.012 0.000 0.899 258 L HN 0.601 nan 8.230 nan 0.000 0.433 259 G N 0.249 109.049 108.800 0.001 0.000 2.752 259 G HA2 -0.405 3.549 3.960 -0.010 0.000 0.234 259 G HA3 -0.405 3.549 3.960 -0.010 0.000 0.234 259 G C 0.459 175.358 174.900 -0.002 0.000 1.367 259 G CA 0.405 45.506 45.100 0.001 0.000 0.879 259 G HN 0.372 nan 8.290 nan 0.000 0.563 260 E N -0.042 120.157 120.200 -0.002 0.000 2.110 260 E HA -0.019 4.325 4.350 -0.010 0.000 0.193 260 E C 2.784 179.380 176.600 -0.006 0.000 0.988 260 E CA 3.097 59.495 56.400 -0.004 0.000 0.804 260 E CB -0.410 29.288 29.700 -0.003 0.000 0.745 260 E HN 1.152 nan 8.360 nan 0.000 0.458 261 K N 0.366 120.762 120.400 -0.008 0.000 2.147 261 K HA 0.019 4.333 4.320 -0.010 0.000 0.205 261 K C 2.061 178.650 176.600 -0.017 0.000 1.049 261 K CA 1.442 57.721 56.287 -0.013 0.000 0.936 261 K CB -1.216 31.276 32.500 -0.014 0.000 0.722 261 K HN 0.325 nan 8.250 nan 0.000 0.446 262 G N 1.207 109.998 108.800 -0.016 0.000 3.434 262 G HA2 0.074 4.027 3.960 -0.010 0.000 0.258 262 G HA3 0.074 4.027 3.960 -0.010 0.000 0.258 262 G C 1.284 176.178 174.900 -0.010 0.000 1.128 262 G CA 0.555 45.644 45.100 -0.019 0.000 0.792 262 G HN 0.706 nan 8.290 nan 0.000 0.539 263 K N 0.071 120.468 120.400 -0.005 0.000 2.209 263 K HA -0.035 4.279 4.320 -0.010 0.000 0.204 263 K C 1.247 177.851 176.600 0.007 0.000 1.048 263 K CA 1.056 57.344 56.287 0.002 0.000 0.940 263 K CB -0.061 32.439 32.500 0.001 0.000 0.729 263 K HN 0.036 nan 8.250 nan 0.000 0.451 264 N N 0.753 119.457 118.700 0.005 0.000 2.336 264 N HA 0.155 4.889 4.740 -0.010 0.000 0.189 264 N C -0.047 175.474 175.510 0.018 0.000 1.113 264 N CA 0.172 53.231 53.050 0.014 0.000 0.858 264 N CB 0.194 38.688 38.487 0.011 0.000 0.970 264 N HN 0.236 nan 8.380 nan 0.000 0.471 265 I N 1.863 122.437 120.570 0.006 0.000 2.471 265 I HA 0.006 4.170 4.170 -0.010 0.000 0.286 265 I C 0.438 176.566 176.117 0.017 0.000 1.079 265 I CA -0.332 60.969 61.300 0.001 0.000 1.398 265 I CB 0.571 38.557 38.000 -0.024 0.000 1.403 265 I HN -0.331 nan 8.210 nan 0.000 0.530 266 K N 7.403 127.823 120.400 0.034 0.000 2.298 266 K HA 0.421 4.735 4.320 -0.010 0.000 0.280 266 K C -0.393 176.237 176.600 0.050 0.000 1.032 266 K CA -0.159 56.159 56.287 0.051 0.000 0.958 266 K CB 1.119 33.664 32.500 0.075 0.000 0.978 266 K HN 0.508 nan 8.250 nan 0.000 0.472 267 I N 4.608 125.205 120.570 0.044 0.000 2.330 267 I HA 0.183 4.347 4.170 -0.010 0.000 0.289 267 I C -0.144 176.002 176.117 0.048 0.000 1.001 267 I CA -0.727 60.601 61.300 0.046 0.000 1.193 267 I CB 0.892 38.904 38.000 0.020 0.000 1.345 267 I HN 0.187 nan 8.210 nan 0.000 0.461 268 I N 5.219 125.853 120.570 0.106 0.000 2.312 268 I HA 0.235 4.398 4.170 -0.010 0.000 0.290 268 I C 0.373 176.505 176.117 0.025 0.000 1.008 268 I CA -0.235 61.096 61.300 0.051 0.000 1.226 268 I CB 1.099 39.138 38.000 0.065 0.000 1.371 268 I HN 0.434 nan 8.210 nan 0.000 0.468 269 S N 6.547 122.230 115.700 -0.029 0.000 2.499 269 S HA 0.276 4.740 4.470 -0.010 0.000 0.275 269 S C 0.257 174.841 174.600 -0.027 0.000 1.257 269 S CA -0.620 57.561 58.200 -0.031 0.000 1.050 269 S CB 0.584 63.739 63.200 -0.075 0.000 0.937 269 S HN 0.363 nan 8.310 nan 0.000 0.490 270 K N 3.005 123.404 120.400 -0.002 0.000 2.285 270 K HA 0.294 4.608 4.320 -0.010 0.000 0.286 270 K C -0.565 176.046 176.600 0.017 0.000 1.072 270 K CA -0.347 55.943 56.287 0.004 0.000 0.913 270 K CB 0.456 32.980 32.500 0.040 0.000 1.067 270 K HN 0.411 nan 8.250 nan 0.000 0.479 271 I N 3.910 124.492 120.570 0.019 0.000 2.297 271 I HA 0.074 4.237 4.170 -0.010 0.000 0.291 271 I C 0.747 176.877 176.117 0.021 0.000 1.033 271 I CA 0.289 61.603 61.300 0.023 0.000 1.253 271 I CB 0.803 38.842 38.000 0.064 0.000 1.396 271 I HN 0.761 nan 8.210 nan 0.000 0.476 272 E N 4.318 124.542 120.200 0.040 0.000 2.641 272 E HA 0.080 4.424 4.350 -0.010 0.000 0.224 272 E C -0.042 176.617 176.600 0.099 0.000 0.951 272 E CA -0.087 56.369 56.400 0.093 0.000 1.102 272 E CB 0.785 30.617 29.700 0.220 0.000 1.091 272 E HN 0.740 nan 8.360 nan 0.000 0.507 273 N N -0.839 117.889 118.700 0.046 0.000 3.039 273 N HA -0.011 4.723 4.740 -0.010 0.000 0.257 273 N C 0.391 175.921 175.510 0.034 0.000 1.497 273 N CA -0.530 52.559 53.050 0.066 0.000 0.861 273 N CB 0.628 39.186 38.487 0.118 0.000 1.479 273 N HN -0.201 nan 8.380 nan 0.000 0.547 274 H N -0.076 118.986 119.070 -0.013 0.000 2.353 274 H HA -0.062 4.486 4.556 -0.013 0.000 0.300 274 H C 1.157 176.465 175.328 -0.033 0.000 1.090 274 H CA 2.315 58.349 56.048 -0.022 0.000 1.327 274 H CB 0.282 30.040 29.762 -0.007 0.000 1.383 274 H HN 0.793 nan 8.280 nan 0.000 0.508 275 E N -0.238 119.981 120.200 0.032 0.000 2.058 275 E HA -0.129 4.214 4.350 -0.010 0.000 0.194 275 E C 2.444 178.983 176.600 -0.103 0.000 0.997 275 E CA 1.082 57.459 56.400 -0.037 0.000 0.801 275 E CB -0.383 29.292 29.700 -0.042 0.000 0.746 275 E HN 0.575 nan 8.360 nan 0.000 0.450 276 G N 0.361 109.092 108.800 -0.115 0.000 2.442 276 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.219 276 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.219 276 G C 1.631 176.518 174.900 -0.020 0.000 1.141 276 G CA 1.057 46.107 45.100 -0.083 0.000 0.763 276 G HN 0.249 nan 8.290 nan 0.000 0.554 277 V N 0.512 120.370 119.914 -0.093 0.000 2.307 277 V HA -0.168 3.946 4.120 -0.010 0.000 0.245 277 V C 3.168 179.192 176.094 -0.118 0.000 1.045 277 V CA 1.932 64.160 62.300 -0.121 0.000 1.024 277 V CB -0.647 31.041 31.823 -0.227 0.000 0.651 277 V HN 0.338 nan 8.190 nan 0.000 0.449 278 R N -0.262 120.107 120.500 -0.218 0.000 2.096 278 R HA -0.026 4.307 4.340 -0.010 0.000 0.235 278 R C 1.980 178.251 176.300 -0.049 0.000 1.127 278 R CA 1.214 57.220 56.100 -0.155 0.000 0.968 278 R CB -0.728 29.466 30.300 -0.178 0.000 0.861 278 R HN 0.643 nan 8.270 nan 0.000 0.440 279 R N -0.404 120.074 120.500 -0.036 0.000 2.586 279 R HA 0.237 4.571 4.340 -0.010 0.000 0.306 279 R C 1.176 177.466 176.300 -0.015 0.000 1.079 279 R CA -0.211 55.871 56.100 -0.030 0.000 1.083 279 R CB -0.214 30.050 30.300 -0.059 0.000 1.306 279 R HN 0.270 nan 8.270 nan 0.000 0.567 280 F N 2.117 122.002 119.950 -0.107 0.000 2.095 280 F HA -0.224 4.301 4.527 -0.004 0.000 0.298 280 F C 1.512 177.263 175.800 -0.082 0.000 1.104 280 F CA 1.795 59.735 58.000 -0.100 0.000 1.232 280 F CB 0.150 39.089 39.000 -0.102 0.000 0.987 280 F HN 0.017 nan 8.300 nan 0.000 0.475 281 D N 0.371 120.741 120.400 -0.051 0.000 2.133 281 D HA -0.253 4.381 4.640 -0.010 0.000 0.195 281 D C 2.156 178.336 176.300 -0.201 0.000 0.997 281 D CA 1.875 55.798 54.000 -0.128 0.000 0.840 281 D CB -0.610 40.183 40.800 -0.011 0.000 0.947 281 D HN 0.705 nan 8.370 nan 0.000 0.452 282 E N 0.413 120.520 120.200 -0.154 0.000 2.152 282 E HA -0.095 4.248 4.350 -0.010 0.000 0.192 282 E C 2.191 178.665 176.600 -0.209 0.000 0.983 282 E CA 0.531 56.846 56.400 -0.141 0.000 0.818 282 E CB -0.360 29.285 29.700 -0.093 0.000 0.758 282 E HN 0.260 nan 8.360 nan 0.000 0.467 283 I N 0.727 121.128 120.570 -0.282 0.000 2.286 283 I HA -0.189 3.974 4.170 -0.010 0.000 0.245 283 I C 2.444 178.342 176.117 -0.365 0.000 1.104 283 I CA 0.489 61.602 61.300 -0.313 0.000 1.397 283 I CB -0.169 37.654 38.000 -0.296 0.000 1.072 283 I HN 0.173 nan 8.210 nan 0.000 0.417 284 L N 0.898 121.791 121.223 -0.549 0.000 2.046 284 L HA -0.218 4.116 4.340 -0.010 0.000 0.208 284 L C 2.461 179.181 176.870 -0.250 0.000 1.077 284 L CA 1.932 56.477 54.840 -0.491 0.000 0.747 284 L CB -0.861 40.792 42.059 -0.677 0.000 0.896 284 L HN 0.231 nan 8.230 nan 0.000 0.432 285 E N 0.076 120.154 120.200 -0.204 0.000 2.077 285 E HA -0.191 4.153 4.350 -0.010 0.000 0.193 285 E C 1.946 178.505 176.600 -0.069 0.000 0.989 285 E CA 1.365 57.702 56.400 -0.105 0.000 0.800 285 E CB -0.085 29.571 29.700 -0.074 0.000 0.746 285 E HN 0.587 nan 8.360 nan 0.000 0.452 286 A N 0.360 123.124 122.820 -0.095 0.000 2.119 286 A HA 0.055 4.369 4.320 -0.010 0.000 0.216 286 A C 1.354 178.903 177.584 -0.059 0.000 1.152 286 A CA 0.393 52.398 52.037 -0.053 0.000 0.708 286 A CB 0.072 18.942 19.000 -0.217 0.000 0.805 286 A HN 0.149 nan 8.150 nan 0.000 0.460 287 S N -0.211 115.431 115.700 -0.097 0.000 2.690 287 S HA 0.313 4.777 4.470 -0.010 0.000 0.291 287 S C 0.025 174.596 174.600 -0.047 0.000 1.138 287 S CA -0.588 57.565 58.200 -0.078 0.000 1.013 287 S CB 1.152 64.281 63.200 -0.118 0.000 1.053 287 S HN 0.384 nan 8.310 nan 0.000 0.539 288 D N 0.531 120.917 120.400 -0.025 0.000 2.323 288 D HA 0.231 4.865 4.640 -0.010 0.000 0.209 288 D C 0.830 177.101 176.300 -0.048 0.000 0.973 288 D CA 0.567 54.562 54.000 -0.008 0.000 0.874 288 D CB 0.361 41.175 40.800 0.023 0.000 0.930 288 D HN 0.637 nan 8.370 nan 0.000 0.521 289 G N -0.191 108.567 108.800 -0.070 0.000 2.430 289 G HA2 0.430 4.384 3.960 -0.010 0.000 0.300 289 G HA3 0.430 4.384 3.960 -0.010 0.000 0.300 289 G C -1.882 172.962 174.900 -0.092 0.000 1.330 289 G CA -0.608 44.429 45.100 -0.105 0.000 0.813 289 G HN -0.076 nan 8.290 nan 0.000 0.487 290 I N 0.571 121.087 120.570 -0.090 0.000 2.686 290 I HA 0.531 4.695 4.170 -0.010 0.000 0.295 290 I C -0.421 175.631 176.117 -0.109 0.000 1.114 290 I CA -0.685 60.584 61.300 -0.051 0.000 1.038 290 I CB 2.009 40.057 38.000 0.081 0.000 1.238 290 I HN 0.656 nan 8.210 nan 0.000 0.420 291 M N 5.669 125.195 119.600 -0.123 0.000 2.227 291 M HA 0.450 4.924 4.480 -0.010 0.000 0.335 291 M C -1.329 174.923 176.300 -0.079 0.000 1.053 291 M CA -0.721 54.479 55.300 -0.167 0.000 0.973 291 M CB 1.673 34.102 32.600 -0.286 0.000 1.623 291 M HN 0.269 nan 8.290 nan 0.000 0.434 292 V N 5.228 125.096 119.914 -0.076 0.000 2.352 292 V HA 0.244 4.358 4.120 -0.010 0.000 0.253 292 V C 0.584 176.649 176.094 -0.049 0.000 1.083 292 V CA -0.350 61.915 62.300 -0.058 0.000 0.993 292 V CB 0.009 31.791 31.823 -0.068 0.000 1.111 292 V HN 0.870 nan 8.190 nan 0.000 0.490 293 A N 5.887 128.689 122.820 -0.030 0.000 2.922 293 A HA 0.337 4.650 4.320 -0.010 0.000 0.298 293 A C 1.427 179.008 177.584 -0.006 0.000 1.588 293 A CA -0.373 51.657 52.037 -0.013 0.000 1.288 293 A CB -0.319 18.688 19.000 0.012 0.000 1.130 293 A HN 0.846 nan 8.150 nan 0.000 0.557 294 R N 1.417 121.910 120.500 -0.011 0.000 2.148 294 R HA -0.087 4.247 4.340 -0.010 0.000 0.227 294 R C 2.265 178.561 176.300 -0.007 0.000 1.103 294 R CA 1.152 57.245 56.100 -0.010 0.000 0.983 294 R CB -0.042 30.254 30.300 -0.007 0.000 0.874 294 R HN 0.699 nan 8.270 nan 0.000 0.451 295 G N 1.821 110.620 108.800 -0.001 0.000 2.552 295 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.216 295 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.216 295 G C 0.907 175.796 174.900 -0.018 0.000 1.240 295 G CA 1.145 46.243 45.100 -0.005 0.000 0.796 295 G HN 0.195 nan 8.290 nan 0.000 0.568 296 D N 0.051 120.447 120.400 -0.006 0.000 2.178 296 D HA -0.062 4.572 4.640 -0.010 0.000 0.202 296 D C 2.439 178.733 176.300 -0.010 0.000 0.974 296 D CA 0.393 54.387 54.000 -0.010 0.000 0.841 296 D CB -0.271 40.542 40.800 0.022 0.000 0.953 296 D HN 0.173 nan 8.370 nan 0.000 0.478 297 L N 1.024 122.247 121.223 -0.000 0.000 2.042 297 L HA -0.057 4.277 4.340 -0.010 0.000 0.210 297 L C 2.147 179.000 176.870 -0.028 0.000 1.076 297 L CA 1.842 56.679 54.840 -0.005 0.000 0.749 297 L CB -0.835 41.215 42.059 -0.015 0.000 0.893 297 L HN 0.057 nan 8.230 nan 0.000 0.432 298 G N -1.555 107.222 108.800 -0.039 0.000 2.848 298 G HA2 -0.053 3.900 3.960 -0.010 0.000 0.208 298 G HA3 -0.053 3.900 3.960 -0.010 0.000 0.208 298 G C 1.424 176.253 174.900 -0.117 0.000 1.152 298 G CA 0.566 45.634 45.100 -0.053 0.000 0.789 298 G HN 0.474 nan 8.290 nan 0.000 0.531 299 I N -0.371 120.100 120.570 -0.165 0.000 2.556 299 I HA 0.046 4.210 4.170 -0.010 0.000 0.251 299 I C 2.351 178.276 176.117 -0.320 0.000 1.105 299 I CA 0.373 61.457 61.300 -0.361 0.000 1.436 299 I CB 0.030 37.831 38.000 -0.333 0.000 1.139 299 I HN 0.012 nan 8.210 nan 0.000 0.438 300 E N 1.582 121.709 120.200 -0.121 0.000 2.150 300 E HA -0.035 4.309 4.350 -0.010 0.000 0.193 300 E C 0.797 177.408 176.600 0.020 0.000 0.985 300 E CA 0.874 57.267 56.400 -0.012 0.000 0.814 300 E CB 0.100 29.835 29.700 0.058 0.000 0.752 300 E HN 0.549 nan 8.360 nan 0.000 0.466 301 I N -2.410 118.162 120.570 0.003 0.000 2.957 301 I HA 0.475 4.639 4.170 -0.010 0.000 0.310 301 I C -2.762 173.354 176.117 -0.001 0.000 1.063 301 I CA -3.067 58.248 61.300 0.026 0.000 1.033 301 I CB 2.134 40.166 38.000 0.053 0.000 1.230 301 I HN -0.372 nan 8.210 nan 0.000 0.447 302 P HA 0.047 nan 4.420 nan 0.000 0.262 302 P C 0.377 177.686 177.300 0.015 0.000 1.182 302 P CA 0.233 63.347 63.100 0.022 0.000 0.761 302 P CB 1.021 32.742 31.700 0.033 0.000 0.795 303 A N 4.928 127.757 122.820 0.014 0.000 1.978 303 A HA -0.215 4.099 4.320 -0.010 0.000 0.220 303 A C 1.824 179.445 177.584 0.062 0.000 1.170 303 A CA 1.564 53.614 52.037 0.022 0.000 0.636 303 A CB -0.904 18.105 19.000 0.015 0.000 0.810 303 A HN 0.665 nan 8.150 nan 0.000 0.448 304 E N 0.563 120.810 120.200 0.078 0.000 2.401 304 E HA -0.188 4.156 4.350 -0.010 0.000 0.199 304 E C 1.162 177.877 176.600 0.193 0.000 1.023 304 E CA 1.402 57.887 56.400 0.142 0.000 0.859 304 E CB -0.275 29.495 29.700 0.117 0.000 0.780 304 E HN 0.673 nan 8.360 nan 0.000 0.523 305 K N 0.494 120.927 120.400 0.056 0.000 2.353 305 K HA 0.147 4.461 4.320 -0.010 0.000 0.195 305 K C 1.949 178.442 176.600 -0.179 0.000 1.031 305 K CA 0.215 56.441 56.287 -0.101 0.000 1.079 305 K CB 0.620 33.069 32.500 -0.085 0.000 0.857 305 K HN -0.083 nan 8.250 nan 0.000 0.535 306 V N 1.976 121.868 119.914 -0.037 0.000 2.324 306 V HA -0.298 3.816 4.120 -0.010 0.000 0.250 306 V C 2.083 178.139 176.094 -0.063 0.000 1.060 306 V CA 2.074 64.350 62.300 -0.041 0.000 1.042 306 V CB -0.716 31.116 31.823 0.015 0.000 0.650 306 V HN 0.382 nan 8.190 nan 0.000 0.450 307 F N -0.033 119.893 119.950 -0.040 0.000 2.269 307 F HA -0.121 4.404 4.527 -0.002 0.000 0.301 307 F C 1.928 177.693 175.800 -0.058 0.000 1.082 307 F CA 1.431 59.404 58.000 -0.045 0.000 1.360 307 F CB -0.945 38.036 39.000 -0.033 0.000 1.041 307 F HN 0.081 nan 8.300 nan 0.000 0.512 308 L N 0.869 121.485 121.223 -1.012 0.000 2.027 308 L HA -0.111 4.223 4.340 -0.010 0.000 0.206 308 L C 3.036 179.687 176.870 -0.365 0.000 1.074 308 L CA 1.226 55.633 54.840 -0.722 0.000 0.745 308 L CB -1.179 40.466 42.059 -0.690 0.000 0.898 308 L HN 0.345 nan 8.230 nan 0.000 0.433 309 A N -0.533 122.103 122.820 -0.306 0.000 1.898 309 A HA -0.266 4.047 4.320 -0.010 0.000 0.216 309 A C 2.268 179.710 177.584 -0.237 0.000 1.181 309 A CA 1.751 53.635 52.037 -0.254 0.000 0.620 309 A CB -0.577 18.301 19.000 -0.203 0.000 0.819 309 A HN 0.500 nan 8.150 nan 0.000 0.442 310 Q N -0.096 119.605 119.800 -0.165 0.000 2.030 310 Q HA -0.233 4.101 4.340 -0.010 0.000 0.204 310 Q C 1.964 177.889 176.000 -0.125 0.000 0.986 310 Q CA 2.103 57.835 55.803 -0.119 0.000 0.843 310 Q CB -0.164 28.549 28.738 -0.041 0.000 0.904 310 Q HN 0.657 nan 8.270 nan 0.000 0.420 311 K N -0.088 120.250 120.400 -0.102 0.000 2.097 311 K HA -0.119 4.195 4.320 -0.010 0.000 0.205 311 K C 2.201 178.723 176.600 -0.130 0.000 1.050 311 K CA 1.278 57.518 56.287 -0.079 0.000 0.938 311 K CB -0.199 32.288 32.500 -0.022 0.000 0.718 311 K HN 0.327 nan 8.250 nan 0.000 0.442 312 M N 0.814 120.300 119.600 -0.190 0.000 2.086 312 M HA -0.175 4.299 4.480 -0.010 0.000 0.261 312 M C 1.923 178.036 176.300 -0.311 0.000 1.067 312 M CA 1.847 57.008 55.300 -0.231 0.000 1.116 312 M CB -0.265 32.174 32.600 -0.269 0.000 1.348 312 M HN 0.197 nan 8.290 nan 0.000 0.407 313 M N -0.284 119.053 119.600 -0.438 0.000 2.132 313 M HA -0.183 4.291 4.480 -0.010 0.000 0.263 313 M C 2.157 178.332 176.300 -0.208 0.000 1.065 313 M CA 1.425 56.360 55.300 -0.607 0.000 1.122 313 M CB -0.498 31.703 32.600 -0.664 0.000 1.365 313 M HN 0.262 nan 8.290 nan 0.000 0.411 314 I N -0.008 120.478 120.570 -0.139 0.000 2.226 314 I HA -0.212 3.952 4.170 -0.010 0.000 0.245 314 I C 2.605 178.696 176.117 -0.043 0.000 1.100 314 I CA 1.439 62.700 61.300 -0.064 0.000 1.374 314 I CB -0.967 37.001 38.000 -0.054 0.000 1.057 314 I HN 0.365 nan 8.210 nan 0.000 0.413 315 G N 0.783 109.546 108.800 -0.062 0.000 2.459 315 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.217 315 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.217 315 G C 1.810 176.703 174.900 -0.013 0.000 1.183 315 G CA 0.535 45.610 45.100 -0.042 0.000 0.776 315 G HN 0.303 nan 8.290 nan 0.000 0.552 316 R N -0.672 119.828 120.500 0.001 0.000 2.115 316 R HA -0.009 4.325 4.340 -0.010 0.000 0.230 316 R C 2.679 179.050 176.300 0.118 0.000 1.111 316 R CA 1.082 57.237 56.100 0.091 0.000 0.976 316 R CB -0.606 29.819 30.300 0.209 0.000 0.870 316 R HN 0.388 nan 8.270 nan 0.000 0.445 317 C N 0.741 120.115 119.300 0.123 0.000 2.446 317 C HA -0.048 4.406 4.460 -0.010 0.000 0.277 317 C C 2.190 177.193 174.990 0.021 0.000 1.275 317 C CA 0.704 59.768 59.018 0.077 0.000 1.727 317 C CB -1.200 26.581 27.740 0.067 0.000 2.010 317 C HN 0.571 nan 8.230 nan 0.000 0.486 318 N N 0.231 118.937 118.700 0.009 0.000 2.104 318 N HA -0.197 4.537 4.740 -0.010 0.000 0.190 318 N C 2.037 177.538 175.510 -0.015 0.000 1.024 318 N CA 0.961 54.008 53.050 -0.004 0.000 0.853 318 N CB -0.275 38.210 38.487 -0.003 0.000 1.008 318 N HN 0.512 nan 8.380 nan 0.000 0.424 319 R N 1.000 121.497 120.500 -0.004 0.000 2.096 319 R HA -0.057 4.277 4.340 -0.010 0.000 0.235 319 R C 1.774 178.067 176.300 -0.012 0.000 1.127 319 R CA 1.390 57.485 56.100 -0.008 0.000 0.968 319 R CB -0.062 30.241 30.300 0.005 0.000 0.861 319 R HN 0.169 nan 8.270 nan 0.000 0.440 320 A N -0.494 122.326 122.820 -0.001 0.000 2.218 320 A HA 0.213 4.527 4.320 -0.010 0.000 0.209 320 A C 1.280 178.861 177.584 -0.006 0.000 1.168 320 A CA 0.653 52.688 52.037 -0.004 0.000 0.804 320 A CB -0.051 18.948 19.000 -0.002 0.000 0.834 320 A HN 0.539 nan 8.150 nan 0.000 0.482 321 G N -0.292 108.500 108.800 -0.014 0.000 2.198 321 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.260 321 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.260 321 G C 0.051 174.992 174.900 0.068 0.000 1.025 321 G CA 0.778 45.883 45.100 0.009 0.000 0.769 321 G HN 0.579 nan 8.290 nan 0.000 0.507 322 K N 0.364 120.771 120.400 0.012 0.000 2.207 322 K HA 0.493 4.807 4.320 -0.010 0.000 0.255 322 K C -2.546 173.969 176.600 -0.142 0.000 0.941 322 K CA -2.215 54.049 56.287 -0.037 0.000 0.825 322 K CB 2.083 34.558 32.500 -0.043 0.000 1.119 322 K HN -0.059 nan 8.250 nan 0.000 0.430 323 P HA 0.011 nan 4.420 nan 0.000 0.268 323 P C -1.041 176.138 177.300 -0.202 0.000 1.205 323 P CA -0.334 62.536 63.100 -0.383 0.000 0.771 323 P CB 0.729 32.065 31.700 -0.606 0.000 0.858 324 V N 4.852 124.676 119.914 -0.150 0.000 2.709 324 V HA 0.504 4.618 4.120 -0.010 0.000 0.308 324 V C -0.850 175.176 176.094 -0.114 0.000 1.062 324 V CA -0.920 61.319 62.300 -0.102 0.000 0.901 324 V CB 1.409 33.205 31.823 -0.046 0.000 1.003 324 V HN 0.298 nan 8.190 nan 0.000 0.425 325 I N 6.198 126.687 120.570 -0.136 0.000 2.377 325 I HA 0.423 4.587 4.170 -0.010 0.000 0.293 325 I C -0.141 175.911 176.117 -0.108 0.000 0.987 325 I CA -0.378 60.836 61.300 -0.143 0.000 1.185 325 I CB 1.571 39.421 38.000 -0.249 0.000 1.341 325 I HN 0.621 nan 8.210 nan 0.000 0.455 326 C N 6.481 125.738 119.300 -0.072 0.000 2.307 326 C HA 0.853 5.306 4.460 -0.010 0.000 0.340 326 C C 0.402 175.365 174.990 -0.045 0.000 1.275 326 C CA -0.096 58.891 59.018 -0.051 0.000 1.811 326 C CB -0.402 27.321 27.740 -0.028 0.000 2.372 326 C HN 0.871 nan 8.230 nan 0.000 0.531 327 A N 4.424 127.220 122.820 -0.041 0.000 2.454 327 A HA 0.905 5.218 4.320 -0.010 0.000 0.302 327 A C -0.213 177.367 177.584 -0.006 0.000 1.079 327 A CA -0.172 51.850 52.037 -0.026 0.000 0.731 327 A CB 1.112 20.086 19.000 -0.044 0.000 1.299 327 A HN 1.346 nan 8.150 nan 0.000 0.413 328 T N 1.520 116.079 114.554 0.009 0.000 0.660 328 T HA -0.077 4.267 4.350 -0.010 0.000 0.762 328 T C 0.010 174.720 174.700 0.017 0.000 0.990 328 T CA 0.656 62.766 62.100 0.017 0.000 4.021 328 T CB -1.371 67.505 68.868 0.014 0.000 2.273 328 T HN 1.514 nan 8.240 nan 0.000 0.396 329 Q N 0.319 120.132 119.800 0.023 0.000 2.481 329 Q HA -0.260 4.074 4.340 -0.010 0.000 0.258 329 Q C 1.542 177.554 176.000 0.020 0.000 0.961 329 Q CA 1.409 57.225 55.803 0.022 0.000 1.121 329 Q CB -1.103 27.645 28.738 0.018 0.000 1.503 329 Q HN 0.832 nan 8.270 nan 0.000 0.544 330 M N -0.492 119.120 119.600 0.020 0.000 2.117 330 M HA -0.124 4.350 4.480 -0.010 0.000 0.262 330 M C 1.210 177.521 176.300 0.018 0.000 1.065 330 M CA 1.562 56.872 55.300 0.017 0.000 1.114 330 M CB 0.097 32.708 32.600 0.018 0.000 1.361 330 M HN 0.273 nan 8.290 nan 0.000 0.408 331 L N -0.562 120.675 121.223 0.024 0.000 3.186 331 L HA 0.160 4.494 4.340 -0.010 0.000 0.292 331 L C 1.159 178.046 176.870 0.029 0.000 1.303 331 L CA -0.365 54.489 54.840 0.024 0.000 0.940 331 L CB 0.217 42.293 42.059 0.029 0.000 1.358 331 L HN 0.083 nan 8.230 nan 0.000 0.581 332 E N 1.325 121.541 120.200 0.026 0.000 2.118 332 E HA -0.236 4.108 4.350 -0.010 0.000 0.195 332 E C 2.178 178.799 176.600 0.034 0.000 0.992 332 E CA 2.008 58.426 56.400 0.031 0.000 0.804 332 E CB 0.191 29.907 29.700 0.025 0.000 0.741 332 E HN 0.496 nan 8.360 nan 0.000 0.458 333 S N -0.488 115.227 115.700 0.025 0.000 2.469 333 S HA -0.155 4.309 4.470 -0.010 0.000 0.238 333 S C 1.840 176.461 174.600 0.036 0.000 0.998 333 S CA 1.139 59.354 58.200 0.025 0.000 0.957 333 S CB -0.367 62.839 63.200 0.010 0.000 0.764 333 S HN 0.316 nan 8.310 nan 0.000 0.514 334 M N 0.535 120.159 119.600 0.040 0.000 2.686 334 M HA 0.197 4.671 4.480 -0.010 0.000 0.246 334 M C 1.504 177.892 176.300 0.145 0.000 1.096 334 M CA 0.554 55.893 55.300 0.065 0.000 1.076 334 M CB -0.561 32.067 32.600 0.048 0.000 1.504 334 M HN 0.352 nan 8.290 nan 0.000 0.524 335 I N 0.478 121.113 120.570 0.109 0.000 2.286 335 I HA -0.299 3.865 4.170 -0.010 0.000 0.248 335 I C 1.977 178.179 176.117 0.141 0.000 1.115 335 I CA 1.551 62.915 61.300 0.108 0.000 1.392 335 I CB -0.136 37.903 38.000 0.066 0.000 1.065 335 I HN 0.300 nan 8.210 nan 0.000 0.418 336 K N -0.279 120.209 120.400 0.147 0.000 2.399 336 K HA 0.218 4.532 4.320 -0.010 0.000 0.196 336 K C 0.104 176.853 176.600 0.248 0.000 1.103 336 K CA 0.194 56.580 56.287 0.165 0.000 0.986 336 K CB 0.634 33.188 32.500 0.091 0.000 0.952 336 K HN 0.131 nan 8.250 nan 0.000 0.541 337 K N 0.866 121.354 120.400 0.147 0.000 2.385 337 K HA 0.231 4.545 4.320 -0.010 0.000 0.248 337 K C -2.392 173.931 176.600 -0.461 0.000 0.955 337 K CA -2.019 54.227 56.287 -0.069 0.000 0.816 337 K CB 2.030 34.496 32.500 -0.056 0.000 1.250 337 K HN -0.281 nan 8.250 nan 0.000 0.434 338 P HA -0.022 nan 4.420 nan 0.000 0.241 338 P C -0.224 176.847 177.300 -0.382 0.000 1.191 338 P CA 0.180 62.690 63.100 -0.984 0.000 0.771 338 P CB 0.509 31.718 31.700 -0.819 0.000 0.929 339 R N 0.300 120.658 120.500 -0.237 0.000 2.686 339 R HA 0.576 4.910 4.340 -0.010 0.000 0.283 339 R C -2.646 173.606 176.300 -0.080 0.000 0.978 339 R CA -1.671 54.356 56.100 -0.123 0.000 0.897 339 R CB 1.336 31.580 30.300 -0.094 0.000 1.192 339 R HN 0.146 nan 8.270 nan 0.000 0.457 340 P HA 0.250 nan 4.420 nan 0.000 0.278 340 P C -0.157 177.129 177.300 -0.022 0.000 1.266 340 P CA -0.338 62.746 63.100 -0.026 0.000 0.807 340 P CB 0.654 32.347 31.700 -0.012 0.000 1.094 341 T N -1.043 113.503 114.554 -0.014 0.000 2.766 341 T HA 0.164 4.508 4.350 -0.010 0.000 0.295 341 T C 1.458 176.151 174.700 -0.012 0.000 1.024 341 T CA -0.518 61.574 62.100 -0.012 0.000 1.018 341 T CB 0.342 69.206 68.868 -0.008 0.000 1.002 341 T HN 0.201 nan 8.240 nan 0.000 0.532 342 R N 0.981 121.474 120.500 -0.013 0.000 2.115 342 R HA 0.074 4.408 4.340 -0.010 0.000 0.226 342 R C 2.651 178.943 176.300 -0.012 0.000 1.100 342 R CA 1.312 57.404 56.100 -0.013 0.000 0.980 342 R CB -1.750 28.541 30.300 -0.014 0.000 0.875 342 R HN 0.850 nan 8.270 nan 0.000 0.445 343 A N 1.373 124.186 122.820 -0.012 0.000 1.933 343 A HA -0.170 4.144 4.320 -0.010 0.000 0.218 343 A C 2.019 179.598 177.584 -0.008 0.000 1.175 343 A CA 1.396 53.426 52.037 -0.012 0.000 0.628 343 A CB -0.264 18.729 19.000 -0.012 0.000 0.814 343 A HN 0.343 nan 8.150 nan 0.000 0.444 344 E N -0.705 119.492 120.200 -0.005 0.000 2.072 344 E HA -0.051 4.292 4.350 -0.010 0.000 0.190 344 E C 2.173 178.774 176.600 0.000 0.000 0.982 344 E CA 0.698 57.098 56.400 0.000 0.000 0.803 344 E CB -0.377 29.324 29.700 0.003 0.000 0.755 344 E HN 0.587 nan 8.360 nan 0.000 0.453 345 G N 0.668 109.466 108.800 -0.003 0.000 2.440 345 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.218 345 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.218 345 G C 1.650 176.549 174.900 -0.002 0.000 1.154 345 G CA 1.103 46.201 45.100 -0.003 0.000 0.767 345 G HN 0.309 nan 8.290 nan 0.000 0.552 346 S N 0.371 116.068 115.700 -0.005 0.000 2.368 346 S HA -0.163 4.300 4.470 -0.010 0.000 0.224 346 S C 2.075 176.674 174.600 -0.002 0.000 1.029 346 S CA 1.962 60.159 58.200 -0.006 0.000 0.988 346 S CB -0.456 62.737 63.200 -0.013 0.000 0.838 346 S HN 0.403 nan 8.310 nan 0.000 0.462 347 D N 0.288 120.687 120.400 -0.002 0.000 2.104 347 D HA -0.092 4.542 4.640 -0.010 0.000 0.194 347 D C 1.890 178.195 176.300 0.008 0.000 0.994 347 D CA 1.527 55.528 54.000 0.003 0.000 0.830 347 D CB -0.311 40.492 40.800 0.004 0.000 0.959 347 D HN 0.309 nan 8.370 nan 0.000 0.452 348 V N 0.663 120.582 119.914 0.008 0.000 2.295 348 V HA -0.201 3.913 4.120 -0.010 0.000 0.246 348 V C 2.574 178.675 176.094 0.012 0.000 1.049 348 V CA 1.802 64.109 62.300 0.011 0.000 1.024 348 V CB -0.970 30.860 31.823 0.012 0.000 0.648 348 V HN 0.350 nan 8.190 nan 0.000 0.447 349 A N 0.238 123.065 122.820 0.011 0.000 1.902 349 A HA -0.235 4.079 4.320 -0.010 0.000 0.217 349 A C 2.094 179.692 177.584 0.023 0.000 1.181 349 A CA 2.029 54.075 52.037 0.015 0.000 0.623 349 A CB -0.676 18.331 19.000 0.012 0.000 0.818 349 A HN 0.588 nan 8.150 nan 0.000 0.443 350 N N 0.243 118.955 118.700 0.020 0.000 2.244 350 N HA -0.091 4.643 4.740 -0.010 0.000 0.183 350 N C 1.919 177.442 175.510 0.022 0.000 1.016 350 N CA 1.298 54.363 53.050 0.024 0.000 0.866 350 N CB -0.426 38.071 38.487 0.017 0.000 0.980 350 N HN 0.476 nan 8.380 nan 0.000 0.430 351 A N 0.842 123.672 122.820 0.016 0.000 1.908 351 A HA -0.106 4.208 4.320 -0.010 0.000 0.218 351 A C 2.526 180.117 177.584 0.012 0.000 1.181 351 A CA 1.374 53.418 52.037 0.011 0.000 0.627 351 A CB -0.727 18.277 19.000 0.006 0.000 0.818 351 A HN 0.107 nan 8.150 nan 0.000 0.445 352 V N -0.011 119.915 119.914 0.019 0.000 2.307 352 V HA -0.218 3.896 4.120 -0.010 0.000 0.245 352 V C 2.541 178.652 176.094 0.029 0.000 1.045 352 V CA 1.850 64.165 62.300 0.024 0.000 1.024 352 V CB -0.766 31.074 31.823 0.028 0.000 0.651 352 V HN 0.567 nan 8.190 nan 0.000 0.449 353 L N -0.169 121.076 121.223 0.037 0.000 2.131 353 L HA -0.187 4.147 4.340 -0.010 0.000 0.210 353 L C 2.305 179.192 176.870 0.028 0.000 1.092 353 L CA 1.369 56.237 54.840 0.047 0.000 0.759 353 L CB -0.783 41.322 42.059 0.078 0.000 0.903 353 L HN 0.323 nan 8.230 nan 0.000 0.435 354 D N 0.201 120.611 120.400 0.018 0.000 2.182 354 D HA -0.112 4.521 4.640 -0.010 0.000 0.201 354 D C 1.713 178.011 176.300 -0.004 0.000 0.986 354 D CA 1.653 55.655 54.000 0.003 0.000 0.847 354 D CB -0.007 40.794 40.800 0.001 0.000 0.942 354 D HN 0.452 nan 8.370 nan 0.000 0.467 355 G N -0.910 107.892 108.800 0.004 0.000 2.173 355 G HA2 -0.047 3.906 3.960 -0.010 0.000 0.142 355 G HA3 -0.047 3.906 3.960 -0.010 0.000 0.142 355 G C 0.323 175.224 174.900 0.001 0.000 1.019 355 G CA 0.107 45.211 45.100 0.006 0.000 0.699 355 G HN 0.546 nan 8.290 nan 0.000 0.495 356 A N 0.483 123.300 122.820 -0.004 0.000 2.520 356 A HA 0.496 4.810 4.320 -0.010 0.000 0.245 356 A C 1.227 178.805 177.584 -0.010 0.000 1.072 356 A CA 0.906 52.933 52.037 -0.017 0.000 0.761 356 A CB 0.242 19.231 19.000 -0.019 0.000 1.004 356 A HN 0.272 nan 8.150 nan 0.000 0.499 357 D N 0.761 121.142 120.400 -0.031 0.000 2.149 357 D HA -0.026 4.608 4.640 -0.010 0.000 0.201 357 D C 0.190 176.484 176.300 -0.010 0.000 0.972 357 D CA 1.312 55.297 54.000 -0.026 0.000 0.835 357 D CB 0.125 40.866 40.800 -0.098 0.000 0.966 357 D HN 0.571 nan 8.370 nan 0.000 0.476 358 C N 0.482 119.763 119.300 -0.031 0.000 2.889 358 C HA 0.648 5.101 4.460 -0.010 0.000 0.307 358 C C -0.110 174.868 174.990 -0.020 0.000 1.251 358 C CA -1.063 57.946 59.018 -0.014 0.000 1.593 358 C CB 2.033 29.759 27.740 -0.023 0.000 2.104 358 C HN 0.179 nan 8.230 nan 0.000 0.476 359 I N -0.023 120.546 120.570 -0.001 0.000 2.785 359 I HA 0.818 4.982 4.170 -0.010 0.000 0.302 359 I C -0.906 175.217 176.117 0.010 0.000 1.069 359 I CA -0.814 60.487 61.300 0.001 0.000 1.045 359 I CB 1.817 39.825 38.000 0.013 0.000 1.236 359 I HN 0.729 nan 8.210 nan 0.000 0.429 360 M N 4.688 124.295 119.600 0.011 0.000 2.619 360 M HA 0.656 5.130 4.480 -0.010 0.000 0.297 360 M C -2.093 174.229 176.300 0.038 0.000 1.229 360 M CA -0.709 54.608 55.300 0.028 0.000 0.860 360 M CB 2.769 35.379 32.600 0.017 0.000 1.741 360 M HN 0.654 nan 8.290 nan 0.000 0.462 361 L N 1.592 122.847 121.223 0.053 0.000 2.386 361 L HA 0.559 4.893 4.340 -0.010 0.000 0.271 361 L C -0.372 176.540 176.870 0.069 0.000 0.993 361 L CA -0.313 54.561 54.840 0.056 0.000 0.819 361 L CB 2.296 44.388 42.059 0.055 0.000 1.294 361 L HN 0.799 nan 8.230 nan 0.000 0.414 362 S N 0.840 116.580 115.700 0.067 0.000 3.200 362 S HA 0.184 4.648 4.470 -0.010 0.000 0.173 362 S C 1.539 176.182 174.600 0.072 0.000 0.768 362 S CA 0.381 58.627 58.200 0.077 0.000 1.018 362 S CB -0.192 63.051 63.200 0.073 0.000 0.769 362 S HN 0.863 nan 8.310 nan 0.000 0.736 363 G N 1.228 110.067 108.800 0.064 0.000 2.462 363 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.220 363 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.220 363 G C 0.996 175.930 174.900 0.057 0.000 1.121 363 G CA 1.163 46.297 45.100 0.057 0.000 0.758 363 G HN 0.540 nan 8.290 nan 0.000 0.559 364 E N 0.085 120.321 120.200 0.060 0.000 2.130 364 E HA -0.124 4.220 4.350 -0.010 0.000 0.196 364 E C 2.739 179.380 176.600 0.068 0.000 0.998 364 E CA 1.893 58.333 56.400 0.067 0.000 0.806 364 E CB -0.226 29.512 29.700 0.064 0.000 0.738 364 E HN 0.624 nan 8.360 nan 0.000 0.459 365 T N -3.135 111.457 114.554 0.063 0.000 2.990 365 T HA 0.391 4.735 4.350 -0.010 0.000 0.249 365 T C 1.922 176.656 174.700 0.057 0.000 1.039 365 T CA 0.220 62.355 62.100 0.059 0.000 1.036 365 T CB 0.208 69.111 68.868 0.057 0.000 0.994 365 T HN 0.138 nan 8.240 nan 0.000 0.489 366 A N 2.344 125.202 122.820 0.064 0.000 1.897 366 A HA 0.178 4.492 4.320 -0.010 0.000 0.215 366 A C 2.183 179.799 177.584 0.053 0.000 1.181 366 A CA 1.095 53.173 52.037 0.070 0.000 0.620 366 A CB -0.184 18.867 19.000 0.084 0.000 0.821 366 A HN 0.507 nan 8.150 nan 0.000 0.443 367 K N -1.848 118.576 120.400 0.040 0.000 2.538 367 K HA 0.192 4.506 4.320 -0.010 0.000 0.215 367 K C 0.973 177.579 176.600 0.011 0.000 1.345 367 K CA 0.306 56.606 56.287 0.022 0.000 0.985 367 K CB 0.771 33.282 32.500 0.018 0.000 1.116 367 K HN 0.349 nan 8.250 nan 0.000 0.582 368 G N 1.019 109.832 108.800 0.023 0.000 2.651 368 G HA2 -0.022 3.932 3.960 -0.010 0.000 0.260 368 G HA3 -0.022 3.932 3.960 -0.010 0.000 0.260 368 G C -0.034 174.847 174.900 -0.032 0.000 1.216 368 G CA -0.240 44.873 45.100 0.021 0.000 0.913 368 G HN -0.038 nan 8.290 nan 0.000 0.535 369 D N -1.171 119.182 120.400 -0.079 0.000 2.347 369 D HA 0.025 4.659 4.640 -0.010 0.000 0.213 369 D C -0.108 175.810 176.300 -0.637 0.000 0.985 369 D CA 1.035 54.825 54.000 -0.351 0.000 0.879 369 D CB 0.186 40.715 40.800 -0.451 0.000 0.919 369 D HN 0.362 nan 8.370 nan 0.000 0.526 370 Y N -0.586 119.724 120.300 0.018 0.000 2.555 370 Y HA 0.205 4.749 4.550 -0.010 0.000 0.317 370 Y C -1.694 174.218 175.900 0.021 0.000 0.928 370 Y CA -1.635 56.476 58.100 0.018 0.000 1.116 370 Y CB 1.241 39.711 38.460 0.017 0.000 1.169 370 Y HN -0.088 nan 8.280 nan 0.000 0.627 371 P HA -0.158 nan 4.420 nan 0.000 0.216 371 P C 1.406 178.754 177.300 0.080 0.000 1.153 371 P CA 1.449 64.596 63.100 0.078 0.000 0.848 371 P CB 0.660 32.387 31.700 0.045 0.000 0.787 372 L N -0.572 120.698 121.223 0.079 0.000 2.056 372 L HA -0.130 4.204 4.340 -0.010 0.000 0.207 372 L C 2.600 179.516 176.870 0.077 0.000 1.078 372 L CA 1.563 56.443 54.840 0.066 0.000 0.749 372 L CB -1.096 40.998 42.059 0.058 0.000 0.901 372 L HN -0.069 nan 8.230 nan 0.000 0.433 373 E N 0.574 120.841 120.200 0.112 0.000 2.110 373 E HA -0.180 4.164 4.350 -0.010 0.000 0.193 373 E C 2.274 178.916 176.600 0.070 0.000 0.988 373 E CA 1.360 57.813 56.400 0.089 0.000 0.804 373 E CB -0.298 29.456 29.700 0.090 0.000 0.745 373 E HN 0.441 nan 8.360 nan 0.000 0.458 374 A N 0.424 123.296 122.820 0.085 0.000 1.877 374 A HA -0.159 4.154 4.320 -0.010 0.000 0.216 374 A C 2.464 180.085 177.584 0.061 0.000 1.186 374 A CA 1.468 53.546 52.037 0.068 0.000 0.620 374 A CB -0.753 18.292 19.000 0.075 0.000 0.822 374 A HN 0.150 nan 8.150 nan 0.000 0.443 375 V N 0.016 119.966 119.914 0.060 0.000 2.343 375 V HA -0.293 3.821 4.120 -0.010 0.000 0.247 375 V C 2.627 178.764 176.094 0.072 0.000 1.051 375 V CA 2.349 64.680 62.300 0.053 0.000 1.036 375 V CB -0.888 30.953 31.823 0.031 0.000 0.654 375 V HN 0.527 nan 8.190 nan 0.000 0.451 376 R N -0.861 119.680 120.500 0.067 0.000 2.096 376 R HA -0.152 4.182 4.340 -0.010 0.000 0.235 376 R C 2.244 178.616 176.300 0.120 0.000 1.127 376 R CA 1.767 57.922 56.100 0.092 0.000 0.968 376 R CB -0.429 29.910 30.300 0.066 0.000 0.861 376 R HN 0.393 nan 8.270 nan 0.000 0.440 377 M N 0.985 120.631 119.600 0.077 0.000 2.132 377 M HA -0.141 4.332 4.480 -0.010 0.000 0.263 377 M C 1.895 178.229 176.300 0.057 0.000 1.065 377 M CA 1.739 57.072 55.300 0.056 0.000 1.122 377 M CB -0.093 32.526 32.600 0.032 0.000 1.365 377 M HN 0.039 nan 8.290 nan 0.000 0.411 378 Q N -1.407 118.433 119.800 0.066 0.000 2.084 378 Q HA -0.263 4.071 4.340 -0.010 0.000 0.202 378 Q C 2.132 178.177 176.000 0.075 0.000 0.978 378 Q CA 2.047 57.886 55.803 0.060 0.000 0.844 378 Q CB -0.545 28.228 28.738 0.059 0.000 0.898 378 Q HN 0.734 nan 8.270 nan 0.000 0.426 379 H N 0.705 119.788 119.070 0.021 0.000 2.319 379 H HA -0.136 4.415 4.556 -0.010 0.000 0.297 379 H C 1.863 177.208 175.328 0.028 0.000 1.097 379 H CA 1.826 57.890 56.048 0.027 0.000 1.285 379 H CB -0.256 29.521 29.762 0.025 0.000 1.368 379 H HN 0.118 nan 8.280 nan 0.000 0.495 380 L N -0.405 120.773 121.223 -0.075 0.000 2.017 380 L HA -0.139 4.195 4.340 -0.010 0.000 0.208 380 L C 2.617 179.426 176.870 -0.103 0.000 1.073 380 L CA 1.426 56.192 54.840 -0.122 0.000 0.745 380 L CB -0.353 41.707 42.059 0.002 0.000 0.894 380 L HN 0.347 nan 8.230 nan 0.000 0.432 381 I N -0.258 120.284 120.570 -0.047 0.000 2.252 381 I HA -0.248 3.916 4.170 -0.010 0.000 0.245 381 I C 2.812 178.907 176.117 -0.036 0.000 1.102 381 I CA 1.083 62.365 61.300 -0.029 0.000 1.385 381 I CB -0.510 37.486 38.000 -0.006 0.000 1.064 381 I HN 0.181 nan 8.210 nan 0.000 0.414 382 A N 0.859 123.654 122.820 -0.042 0.000 1.902 382 A HA -0.254 4.060 4.320 -0.010 0.000 0.217 382 A C 2.444 180.001 177.584 -0.046 0.000 1.181 382 A CA 1.875 53.896 52.037 -0.026 0.000 0.623 382 A CB -0.667 18.330 19.000 -0.004 0.000 0.818 382 A HN 0.346 nan 8.150 nan 0.000 0.443 383 R N -0.456 119.970 120.500 -0.123 0.000 2.081 383 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 383 R C 2.018 178.287 176.300 -0.051 0.000 1.131 383 R CA 1.574 57.605 56.100 -0.116 0.000 0.960 383 R CB -0.194 29.961 30.300 -0.241 0.000 0.856 383 R HN 0.520 nan 8.270 nan 0.000 0.436 384 E N 0.256 120.426 120.200 -0.050 0.000 2.051 384 E HA -0.189 4.154 4.350 -0.010 0.000 0.192 384 E C 1.908 178.515 176.600 0.012 0.000 0.991 384 E CA 1.392 57.782 56.400 -0.016 0.000 0.799 384 E CB -0.264 29.424 29.700 -0.019 0.000 0.748 384 E HN 0.476 nan 8.360 nan 0.000 0.449 385 A N 1.377 124.205 122.820 0.013 0.000 1.933 385 A HA -0.204 4.109 4.320 -0.010 0.000 0.218 385 A C 2.013 179.633 177.584 0.060 0.000 1.175 385 A CA 1.514 53.572 52.037 0.036 0.000 0.628 385 A CB -0.443 18.575 19.000 0.029 0.000 0.814 385 A HN 0.205 nan 8.150 nan 0.000 0.444 386 E N -0.179 120.055 120.200 0.057 0.000 2.110 386 E HA -0.092 4.252 4.350 -0.010 0.000 0.193 386 E C 2.190 178.881 176.600 0.153 0.000 0.988 386 E CA 0.967 57.424 56.400 0.094 0.000 0.804 386 E CB -0.268 29.480 29.700 0.079 0.000 0.745 386 E HN 0.630 nan 8.360 nan 0.000 0.458 387 A N 1.079 123.971 122.820 0.119 0.000 2.015 387 A HA 0.018 4.332 4.320 -0.010 0.000 0.219 387 A C 2.229 179.926 177.584 0.190 0.000 1.163 387 A CA 1.319 53.447 52.037 0.151 0.000 0.646 387 A CB -0.278 18.774 19.000 0.086 0.000 0.806 387 A HN 0.261 nan 8.150 nan 0.000 0.448 388 A N -0.765 122.144 122.820 0.149 0.000 2.238 388 A HA 0.381 4.695 4.320 -0.010 0.000 0.208 388 A C 0.794 178.552 177.584 0.290 0.000 1.177 388 A CA -0.251 51.892 52.037 0.176 0.000 0.804 388 A CB -0.434 18.621 19.000 0.092 0.000 0.823 388 A HN 0.450 nan 8.150 nan 0.000 0.482 389 I N -0.355 120.311 120.570 0.160 0.000 2.692 389 I HA -0.065 4.098 4.170 -0.010 0.000 0.284 389 I C 0.280 176.380 176.117 -0.028 0.000 1.159 389 I CA -0.038 61.252 61.300 -0.017 0.000 1.423 389 I CB 0.494 38.285 38.000 -0.349 0.000 1.380 389 I HN 0.345 nan 8.210 nan 0.000 0.580 390 Y N 6.286 126.423 120.300 -0.272 0.000 2.724 390 Y HA 0.181 4.725 4.550 -0.010 0.000 0.332 390 Y C 1.032 176.817 175.900 -0.192 0.000 1.276 390 Y CA -0.730 57.116 58.100 -0.424 0.000 1.597 390 Y CB -0.617 37.562 38.460 -0.469 0.000 1.584 390 Y HN 0.527 nan 8.280 nan 0.000 0.478 391 H N 1.596 120.620 119.070 -0.078 0.000 2.422 391 H HA -0.180 4.371 4.556 -0.008 0.000 0.298 391 H C 1.951 177.067 175.328 -0.353 0.000 1.098 391 H CA 1.856 57.830 56.048 -0.124 0.000 1.315 391 H CB 0.108 29.862 29.762 -0.014 0.000 1.382 391 H HN 0.575 nan 8.280 nan 0.000 0.523 392 L N 0.813 121.780 121.223 -0.427 0.000 1.971 392 L HA -0.269 4.064 4.340 -0.010 0.000 0.215 392 L C 2.351 178.936 176.870 -0.474 0.000 1.072 392 L CA 2.020 56.559 54.840 -0.503 0.000 0.758 392 L CB -0.706 41.018 42.059 -0.559 0.000 0.889 392 L HN 0.329 nan 8.230 nan 0.000 0.433 393 Q N -1.487 117.880 119.800 -0.721 0.000 2.123 393 Q HA -0.182 4.152 4.340 -0.010 0.000 0.199 393 Q C 2.229 178.123 176.000 -0.178 0.000 0.966 393 Q CA 1.425 57.016 55.803 -0.353 0.000 0.845 393 Q CB -0.176 28.430 28.738 -0.219 0.000 0.907 393 Q HN 0.505 nan 8.270 nan 0.000 0.439 394 L N 0.294 121.428 121.223 -0.149 0.000 1.989 394 L HA -0.150 4.184 4.340 -0.010 0.000 0.211 394 L C 2.007 178.919 176.870 0.070 0.000 1.071 394 L CA 1.887 56.712 54.840 -0.024 0.000 0.749 394 L CB -0.929 41.127 42.059 -0.004 0.000 0.890 394 L HN 0.382 nan 8.230 nan 0.000 0.431 395 F N 0.209 120.117 119.950 -0.069 0.000 2.102 395 F HA -0.215 4.306 4.527 -0.011 0.000 0.298 395 F C 2.401 178.184 175.800 -0.028 0.000 1.105 395 F CA 1.728 59.723 58.000 -0.009 0.000 1.239 395 F CB -0.050 38.878 39.000 -0.121 0.000 0.991 395 F HN 0.205 nan 8.300 nan 0.000 0.474 396 E N 0.086 120.167 120.200 -0.199 0.000 2.097 396 E HA -0.269 4.074 4.350 -0.010 0.000 0.196 396 E C 2.058 178.532 176.600 -0.211 0.000 1.000 396 E CA 1.878 58.122 56.400 -0.259 0.000 0.804 396 E CB -0.178 29.425 29.700 -0.161 0.000 0.740 396 E HN 0.621 nan 8.360 nan 0.000 0.454 397 E N 0.303 120.426 120.200 -0.128 0.000 2.076 397 E HA -0.113 4.231 4.350 -0.010 0.000 0.190 397 E C 2.309 178.873 176.600 -0.059 0.000 0.979 397 E CA 0.416 56.767 56.400 -0.082 0.000 0.807 397 E CB -0.026 29.641 29.700 -0.055 0.000 0.761 397 E HN 0.214 nan 8.360 nan 0.000 0.454 398 L N 0.831 122.038 121.223 -0.026 0.000 2.043 398 L HA -0.243 4.091 4.340 -0.010 0.000 0.212 398 L C 2.618 179.530 176.870 0.070 0.000 1.075 398 L CA 1.394 56.266 54.840 0.053 0.000 0.752 398 L CB -0.369 41.801 42.059 0.185 0.000 0.891 398 L HN 0.075 nan 8.230 nan 0.000 0.432 399 R N -0.487 119.957 120.500 -0.092 0.000 2.073 399 R HA -0.135 4.198 4.340 -0.010 0.000 0.234 399 R C 2.445 178.700 176.300 -0.074 0.000 1.134 399 R CA 1.268 57.286 56.100 -0.137 0.000 0.952 399 R CB -0.303 29.746 30.300 -0.418 0.000 0.850 399 R HN 0.272 nan 8.270 nan 0.000 0.433 400 R N 0.563 121.006 120.500 -0.094 0.000 2.105 400 R HA -0.080 4.254 4.340 -0.010 0.000 0.239 400 R C 1.954 178.239 176.300 -0.025 0.000 1.135 400 R CA 1.189 57.254 56.100 -0.059 0.000 0.967 400 R CB -0.165 30.098 30.300 -0.061 0.000 0.861 400 R HN 0.216 nan 8.270 nan 0.000 0.442 401 L N 0.093 121.308 121.223 -0.012 0.000 2.591 401 L HA 0.198 4.532 4.340 -0.010 0.000 0.228 401 L C 0.594 177.480 176.870 0.027 0.000 1.133 401 L CA -0.519 54.323 54.840 0.003 0.000 0.880 401 L CB 0.049 42.107 42.059 -0.002 0.000 1.033 401 L HN 0.037 nan 8.230 nan 0.000 0.450 402 A N 1.328 124.181 122.820 0.054 0.000 2.396 402 A HA 0.437 4.750 4.320 -0.010 0.000 0.279 402 A C -2.103 175.522 177.584 0.068 0.000 1.165 402 A CA -1.075 51.027 52.037 0.107 0.000 0.824 402 A CB -0.528 18.599 19.000 0.211 0.000 1.100 402 A HN -0.024 nan 8.150 nan 0.000 0.516 403 P HA 0.161 nan 4.420 nan 0.000 0.265 403 P C -0.560 176.768 177.300 0.047 0.000 1.193 403 P CA 0.011 63.138 63.100 0.044 0.000 0.765 403 P CB 0.315 32.040 31.700 0.041 0.000 0.823 404 I N 2.912 123.501 120.570 0.031 0.000 2.436 404 I HA 0.202 4.366 4.170 -0.010 0.000 0.289 404 I C 1.143 177.278 176.117 0.030 0.000 1.083 404 I CA 0.844 62.161 61.300 0.027 0.000 1.372 404 I CB -0.104 37.905 38.000 0.015 0.000 1.408 404 I HN 0.383 nan 8.210 nan 0.000 0.516 405 T N 1.164 115.740 114.554 0.037 0.000 2.887 405 T HA 0.665 5.009 4.350 -0.010 0.000 0.292 405 T C 0.752 175.474 174.700 0.036 0.000 1.087 405 T CA -0.199 61.923 62.100 0.037 0.000 1.009 405 T CB 1.405 70.299 68.868 0.044 0.000 1.203 405 T HN 0.448 nan 8.240 nan 0.000 0.518 406 S N -0.511 115.210 115.700 0.035 0.000 2.562 406 S HA 0.193 4.657 4.470 -0.010 0.000 0.221 406 S C 0.759 175.387 174.600 0.046 0.000 0.975 406 S CA -0.044 58.177 58.200 0.035 0.000 0.918 406 S CB -0.478 62.740 63.200 0.031 0.000 0.772 406 S HN 0.817 nan 8.310 nan 0.000 0.531 407 D N 1.976 122.407 120.400 0.052 0.000 2.412 407 D HA 0.160 4.793 4.640 -0.010 0.000 0.257 407 D C -1.634 174.709 176.300 0.072 0.000 1.217 407 D CA -1.904 52.133 54.000 0.062 0.000 0.897 407 D CB 1.363 42.199 40.800 0.059 0.000 1.132 407 D HN 0.036 nan 8.370 nan 0.000 0.493 408 P HA -0.126 nan 4.420 nan 0.000 0.217 408 P C 1.329 178.689 177.300 0.099 0.000 1.150 408 P CA 1.505 64.664 63.100 0.098 0.000 0.832 408 P CB -0.030 31.754 31.700 0.140 0.000 0.787 409 T N -1.807 112.804 114.554 0.096 0.000 2.684 409 T HA -0.186 4.158 4.350 -0.010 0.000 0.267 409 T C 1.692 176.445 174.700 0.088 0.000 1.036 409 T CA 1.296 63.445 62.100 0.081 0.000 1.148 409 T CB -1.070 67.826 68.868 0.046 0.000 0.863 409 T HN 0.226 nan 8.240 nan 0.000 0.436 410 E N 1.614 121.871 120.200 0.096 0.000 2.072 410 E HA 0.024 4.368 4.350 -0.010 0.000 0.191 410 E C 2.671 179.336 176.600 0.109 0.000 0.985 410 E CA 0.940 57.421 56.400 0.135 0.000 0.801 410 E CB -0.352 29.431 29.700 0.137 0.000 0.750 410 E HN 0.663 nan 8.360 nan 0.000 0.452 411 A N 0.899 123.764 122.820 0.075 0.000 1.930 411 A HA -0.159 4.155 4.320 -0.010 0.000 0.217 411 A C 2.359 179.966 177.584 0.037 0.000 1.175 411 A CA 1.771 53.834 52.037 0.044 0.000 0.627 411 A CB -0.786 18.240 19.000 0.042 0.000 0.815 411 A HN 0.171 nan 8.150 nan 0.000 0.443 412 T N 0.410 114.998 114.554 0.057 0.000 2.746 412 T HA -0.017 4.327 4.350 -0.010 0.000 0.267 412 T C 2.232 176.960 174.700 0.046 0.000 1.039 412 T CA 1.553 63.685 62.100 0.054 0.000 1.142 412 T CB -0.463 68.449 68.868 0.073 0.000 0.866 412 T HN 0.589 nan 8.240 nan 0.000 0.444 413 A N 0.813 123.676 122.820 0.070 0.000 1.877 413 A HA -0.044 4.270 4.320 -0.010 0.000 0.216 413 A C 2.582 180.190 177.584 0.039 0.000 1.186 413 A CA 1.538 53.633 52.037 0.097 0.000 0.620 413 A CB -1.158 17.958 19.000 0.194 0.000 0.822 413 A HN 0.340 nan 8.150 nan 0.000 0.443 414 V N 0.014 119.883 119.914 -0.075 0.000 2.427 414 V HA -0.071 4.043 4.120 -0.010 0.000 0.248 414 V C 2.441 178.499 176.094 -0.061 0.000 1.051 414 V CA 2.307 64.442 62.300 -0.274 0.000 1.048 414 V CB -0.860 30.642 31.823 -0.535 0.000 0.666 414 V HN 0.560 nan 8.190 nan 0.000 0.456 415 G N -0.663 108.123 108.800 -0.023 0.000 2.418 415 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.217 415 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.217 415 G C 1.769 176.664 174.900 -0.008 0.000 1.158 415 G CA 1.036 46.138 45.100 0.004 0.000 0.771 415 G HN 0.717 nan 8.290 nan 0.000 0.545 416 A N 0.093 122.903 122.820 -0.016 0.000 1.902 416 A HA 0.065 4.379 4.320 -0.010 0.000 0.217 416 A C 2.613 180.140 177.584 -0.096 0.000 1.181 416 A CA 1.887 53.900 52.037 -0.040 0.000 0.623 416 A CB -0.641 18.346 19.000 -0.023 0.000 0.818 416 A HN 0.263 nan 8.150 nan 0.000 0.443 417 V N 0.232 120.087 119.914 -0.098 0.000 2.358 417 V HA -0.215 3.899 4.120 -0.010 0.000 0.246 417 V C 2.535 178.453 176.094 -0.293 0.000 1.047 417 V CA 2.027 64.187 62.300 -0.235 0.000 1.035 417 V CB -0.749 30.991 31.823 -0.140 0.000 0.658 417 V HN 0.537 nan 8.190 nan 0.000 0.452 418 E N 0.490 120.627 120.200 -0.106 0.000 2.049 418 E HA -0.267 4.077 4.350 -0.010 0.000 0.198 418 E C 2.396 178.998 176.600 0.004 0.000 1.007 418 E CA 1.695 58.111 56.400 0.027 0.000 0.809 418 E CB -0.462 29.325 29.700 0.146 0.000 0.749 418 E HN 0.570 nan 8.360 nan 0.000 0.450 419 A N 1.635 124.436 122.820 -0.032 0.000 1.908 419 A HA -0.224 4.090 4.320 -0.010 0.000 0.218 419 A C 2.430 179.960 177.584 -0.090 0.000 1.181 419 A CA 2.484 54.496 52.037 -0.042 0.000 0.627 419 A CB -0.704 18.270 19.000 -0.044 0.000 0.818 419 A HN 0.373 nan 8.150 nan 0.000 0.445 420 S N -1.118 114.469 115.700 -0.189 0.000 2.399 420 S HA -0.130 4.334 4.470 -0.010 0.000 0.231 420 S C 1.687 176.105 174.600 -0.304 0.000 1.022 420 S CA 1.470 59.500 58.200 -0.284 0.000 0.983 420 S CB -0.714 62.237 63.200 -0.415 0.000 0.803 420 S HN 0.352 nan 8.310 nan 0.000 0.480 421 F N 2.210 122.046 119.950 -0.191 0.000 2.163 421 F HA 0.248 4.769 4.527 -0.010 0.000 0.297 421 F C 2.522 178.260 175.800 -0.102 0.000 1.094 421 F CA 1.030 58.926 58.000 -0.174 0.000 1.290 421 F CB -0.612 38.249 39.000 -0.233 0.000 1.017 421 F HN 0.193 nan 8.300 nan 0.000 0.483 422 K N 0.797 121.254 120.400 0.095 0.000 2.057 422 K HA -0.156 4.157 4.320 -0.010 0.000 0.207 422 K C 1.746 178.359 176.600 0.021 0.000 1.049 422 K CA 1.877 58.196 56.287 0.053 0.000 0.931 422 K CB -0.611 31.911 32.500 0.036 0.000 0.714 422 K HN 0.405 nan 8.250 nan 0.000 0.440 423 C N -2.065 117.229 119.300 -0.009 0.000 2.884 423 C HA 0.438 4.892 4.460 -0.010 0.000 0.287 423 C C 0.718 175.688 174.990 -0.032 0.000 1.310 423 C CA -0.812 58.193 59.018 -0.021 0.000 1.725 423 C CB -1.858 25.860 27.740 -0.035 0.000 2.060 423 C HN 0.524 nan 8.230 nan 0.000 0.618 424 C N 3.714 122.995 119.300 -0.032 0.000 3.899 424 C HA -0.108 4.345 4.460 -0.010 0.000 0.297 424 C C 1.048 175.996 174.990 -0.069 0.000 1.371 424 C CA 0.809 59.801 59.018 -0.043 0.000 2.088 424 C CB -3.031 24.705 27.740 -0.008 0.000 1.346 424 C HN 1.081 nan 8.230 nan 0.000 0.658 425 S N 0.635 116.269 115.700 -0.110 0.000 2.579 425 S HA 0.450 4.914 4.470 -0.010 0.000 0.275 425 S C 1.400 175.951 174.600 -0.083 0.000 1.345 425 S CA 0.339 58.474 58.200 -0.109 0.000 1.031 425 S CB 1.658 64.775 63.200 -0.138 0.000 0.892 425 S HN 1.378 nan 8.310 nan 0.000 0.529 426 G N 0.880 109.659 108.800 -0.035 0.000 2.572 426 G HA2 0.456 4.409 3.960 -0.010 0.000 0.216 426 G HA3 0.456 4.409 3.960 -0.010 0.000 0.216 426 G C 0.361 175.348 174.900 0.145 0.000 1.133 426 G CA 0.311 45.477 45.100 0.109 0.000 0.791 426 G HN 1.453 nan 8.290 nan 0.000 0.538 427 A N -1.023 121.815 122.820 0.030 0.000 2.567 427 A HA 0.612 4.926 4.320 -0.010 0.000 0.291 427 A C -1.681 175.873 177.584 -0.049 0.000 1.048 427 A CA -0.738 51.318 52.037 0.030 0.000 0.661 427 A CB 0.463 19.628 19.000 0.274 0.000 1.288 427 A HN 0.143 nan 8.150 nan 0.000 0.424 428 I N 1.514 122.059 120.570 -0.041 0.000 2.355 428 I HA 0.387 4.551 4.170 -0.010 0.000 0.288 428 I C -0.696 175.430 176.117 0.016 0.000 0.999 428 I CA -0.260 61.016 61.300 -0.039 0.000 1.163 428 I CB 1.343 39.307 38.000 -0.059 0.000 1.316 428 I HN 0.462 nan 8.210 nan 0.000 0.454 429 I N 6.983 127.563 120.570 0.018 0.000 2.331 429 I HA 0.347 4.510 4.170 -0.010 0.000 0.292 429 I C -0.509 175.627 176.117 0.032 0.000 0.998 429 I CA -0.624 60.706 61.300 0.050 0.000 1.267 429 I CB 1.512 39.540 38.000 0.046 0.000 1.386 429 I HN 0.216 nan 8.210 nan 0.000 0.476 430 V N 7.302 127.242 119.914 0.043 0.000 2.482 430 V HA 0.337 4.451 4.120 -0.010 0.000 0.295 430 V C 0.029 176.141 176.094 0.029 0.000 1.026 430 V CA -0.680 61.635 62.300 0.025 0.000 0.856 430 V CB 1.767 33.596 31.823 0.010 0.000 1.001 430 V HN 0.469 nan 8.190 nan 0.000 0.424 431 L N 3.896 125.133 121.223 0.024 0.000 2.360 431 L HA 0.573 4.907 4.340 -0.010 0.000 0.276 431 L C 0.318 177.192 176.870 0.007 0.000 1.121 431 L CA 0.527 55.382 54.840 0.025 0.000 0.845 431 L CB 1.174 43.244 42.059 0.019 0.000 1.143 431 L HN 0.743 nan 8.230 nan 0.000 0.452 432 T N 2.161 116.713 114.554 -0.002 0.000 3.041 432 T HA 0.271 4.615 4.350 -0.010 0.000 0.321 432 T C 0.399 175.079 174.700 -0.034 0.000 1.184 432 T CA -0.614 61.461 62.100 -0.042 0.000 1.050 432 T CB 1.661 70.468 68.868 -0.101 0.000 1.159 432 T HN 0.670 nan 8.240 nan 0.000 0.469 433 K N 1.391 121.765 120.400 -0.043 0.000 2.099 433 K HA 0.066 4.380 4.320 -0.010 0.000 0.203 433 K C 2.076 178.648 176.600 -0.048 0.000 1.047 433 K CA 1.151 57.419 56.287 -0.031 0.000 0.963 433 K CB 0.044 32.529 32.500 -0.024 0.000 0.759 433 K HN 0.615 nan 8.250 nan 0.000 0.451 434 S N -0.927 114.723 115.700 -0.083 0.000 2.517 434 S HA 0.187 4.651 4.470 -0.010 0.000 0.214 434 S C 1.460 175.982 174.600 -0.129 0.000 0.991 434 S CA 0.417 58.570 58.200 -0.079 0.000 0.906 434 S CB 0.747 63.898 63.200 -0.082 0.000 0.789 434 S HN 0.465 nan 8.310 nan 0.000 0.513 435 G N 2.071 110.729 108.800 -0.235 0.000 2.241 435 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.244 435 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.244 435 G C 1.090 175.334 174.900 -1.094 0.000 0.998 435 G CA 0.298 45.085 45.100 -0.523 0.000 0.621 435 G HN 0.478 nan 8.290 nan 0.000 0.519 436 R N 0.794 120.878 120.500 -0.694 0.000 2.091 436 R HA -0.035 4.299 4.340 -0.010 0.000 0.238 436 R C 2.770 178.852 176.300 -0.364 0.000 1.136 436 R CA 1.870 57.661 56.100 -0.515 0.000 0.959 436 R CB -0.435 29.750 30.300 -0.192 0.000 0.856 436 R HN 0.438 nan 8.270 nan 0.000 0.437 437 S N 0.411 115.953 115.700 -0.263 0.000 2.382 437 S HA -0.114 4.350 4.470 -0.010 0.000 0.228 437 S C 1.978 176.505 174.600 -0.121 0.000 1.027 437 S CA 1.201 59.321 58.200 -0.132 0.000 0.991 437 S CB -0.040 63.110 63.200 -0.084 0.000 0.823 437 S HN 0.484 nan 8.310 nan 0.000 0.469 438 A N 1.209 123.904 122.820 -0.208 0.000 1.930 438 A HA -0.059 4.255 4.320 -0.010 0.000 0.215 438 A C 1.618 179.152 177.584 -0.083 0.000 1.176 438 A CA 1.080 53.046 52.037 -0.119 0.000 0.632 438 A CB -0.840 18.095 19.000 -0.108 0.000 0.819 438 A HN 0.674 nan 8.150 nan 0.000 0.445 439 H N -0.594 118.296 119.070 -0.300 0.000 2.352 439 H HA -0.170 4.381 4.556 -0.010 0.000 0.299 439 H C 2.276 177.527 175.328 -0.129 0.000 1.097 439 H CA 1.429 57.212 56.048 -0.443 0.000 1.311 439 H CB -0.026 29.333 29.762 -0.672 0.000 1.377 439 H HN 0.580 nan 8.280 nan 0.000 0.504 440 Q N 0.417 120.245 119.800 0.046 0.000 2.124 440 Q HA -0.109 4.225 4.340 -0.010 0.000 0.202 440 Q C 2.570 178.675 176.000 0.176 0.000 0.977 440 Q CA 1.366 57.227 55.803 0.096 0.000 0.850 440 Q CB 0.149 28.943 28.738 0.094 0.000 0.901 440 Q HN 0.288 nan 8.270 nan 0.000 0.429 441 V N 0.771 120.772 119.914 0.145 0.000 2.270 441 V HA -0.266 3.848 4.120 -0.010 0.000 0.245 441 V C 2.283 178.489 176.094 0.186 0.000 1.043 441 V CA 1.746 64.157 62.300 0.185 0.000 1.014 441 V CB -1.093 30.785 31.823 0.092 0.000 0.645 441 V HN 0.404 nan 8.190 nan 0.000 0.447 442 A N 1.456 124.357 122.820 0.134 0.000 1.958 442 A HA -0.300 4.013 4.320 -0.010 0.000 0.221 442 A C 2.338 180.005 177.584 0.138 0.000 1.178 442 A CA 2.390 54.519 52.037 0.153 0.000 0.642 442 A CB -0.686 18.437 19.000 0.205 0.000 0.816 442 A HN 0.721 nan 8.150 nan 0.000 0.453 443 R N -2.208 118.329 120.500 0.061 0.000 2.241 443 R HA -0.121 4.213 4.340 -0.010 0.000 0.224 443 R C 0.961 177.157 176.300 -0.173 0.000 1.101 443 R CA 1.679 57.726 56.100 -0.089 0.000 0.995 443 R CB -0.515 29.652 30.300 -0.221 0.000 0.870 443 R HN 0.516 nan 8.270 nan 0.000 0.463 444 Y N 0.739 121.158 120.300 0.198 0.000 2.457 444 Y HA 0.307 4.851 4.550 -0.010 0.000 0.263 444 Y C 0.095 176.189 175.900 0.324 0.000 1.164 444 Y CA -0.472 57.807 58.100 0.298 0.000 1.274 444 Y CB 0.456 39.141 38.460 0.375 0.000 1.097 444 Y HN -0.078 nan 8.280 nan 0.000 0.523 445 R N -0.308 120.383 120.500 0.318 0.000 3.209 445 R HA -0.145 4.188 4.340 -0.010 0.000 0.252 445 R C -2.922 173.577 176.300 0.332 0.000 0.958 445 R CA 0.240 56.517 56.100 0.294 0.000 0.651 445 R CB -2.180 28.295 30.300 0.292 0.000 1.142 445 R HN 0.284 nan 8.270 nan 0.000 0.441 446 P HA 0.002 nan 4.420 nan 0.000 0.270 446 P C 0.697 177.891 177.300 -0.177 0.000 1.223 446 P CA -0.150 62.800 63.100 -0.249 0.000 0.785 446 P CB 0.565 32.061 31.700 -0.341 0.000 0.923 447 R N 1.830 122.037 120.500 -0.489 0.000 2.090 447 R HA 0.035 4.369 4.340 -0.010 0.000 0.228 447 R C 0.809 176.956 176.300 -0.255 0.000 1.110 447 R CA 0.636 56.503 56.100 -0.388 0.000 0.973 447 R CB -0.468 29.530 30.300 -0.502 0.000 0.869 447 R HN 0.617 nan 8.270 nan 0.000 0.440 448 A N 2.719 125.344 122.820 -0.325 0.000 2.462 448 A HA 0.281 4.595 4.320 -0.010 0.000 0.243 448 A C -2.232 175.233 177.584 -0.197 0.000 1.076 448 A CA -1.394 50.496 52.037 -0.244 0.000 0.773 448 A CB 0.061 18.911 19.000 -0.251 0.000 1.010 448 A HN 0.240 nan 8.150 nan 0.000 0.493 449 P HA 0.159 nan 4.420 nan 0.000 0.269 449 P C -0.754 176.489 177.300 -0.095 0.000 1.209 449 P CA 0.357 63.321 63.100 -0.228 0.000 0.776 449 P CB 0.438 31.791 31.700 -0.578 0.000 0.876 450 I N 3.796 124.365 120.570 -0.002 0.000 2.307 450 I HA 0.268 4.432 4.170 -0.010 0.000 0.287 450 I C 0.680 176.878 176.117 0.135 0.000 1.054 450 I CA -0.559 60.772 61.300 0.053 0.000 1.218 450 I CB 0.209 38.245 38.000 0.060 0.000 1.398 450 I HN 0.109 nan 8.210 nan 0.000 0.475 451 I N 6.263 126.927 120.570 0.157 0.000 2.308 451 I HA 0.270 4.434 4.170 -0.010 0.000 0.293 451 I C 0.705 176.918 176.117 0.160 0.000 1.078 451 I CA -0.077 61.367 61.300 0.240 0.000 1.292 451 I CB 0.706 38.864 38.000 0.263 0.000 1.423 451 I HN 0.592 nan 8.210 nan 0.000 0.493 452 A N 7.345 130.251 122.820 0.143 0.000 2.260 452 A HA 0.563 4.877 4.320 -0.010 0.000 0.312 452 A C -0.255 177.391 177.584 0.102 0.000 1.321 452 A CA -0.404 51.683 52.037 0.083 0.000 0.928 452 A CB 0.383 19.406 19.000 0.038 0.000 1.158 452 A HN 0.476 nan 8.150 nan 0.000 0.542 453 V N 2.964 122.946 119.914 0.112 0.000 2.383 453 V HA 0.627 4.741 4.120 -0.010 0.000 0.275 453 V C 0.533 176.691 176.094 0.108 0.000 1.036 453 V CA -0.016 62.384 62.300 0.167 0.000 0.889 453 V CB 1.195 33.142 31.823 0.208 0.000 0.985 453 V HN 0.942 nan 8.190 nan 0.000 0.459 454 T N 4.383 119.000 114.554 0.105 0.000 2.900 454 T HA 0.419 4.763 4.350 -0.010 0.000 0.303 454 T C 0.546 175.269 174.700 0.038 0.000 1.142 454 T CA -0.625 61.507 62.100 0.053 0.000 1.007 454 T CB 1.786 70.672 68.868 0.030 0.000 1.156 454 T HN 0.630 nan 8.240 nan 0.000 0.490 455 R N 1.500 122.007 120.500 0.012 0.000 2.312 455 R HA 0.184 4.518 4.340 -0.010 0.000 0.205 455 R C 0.389 176.687 176.300 -0.003 0.000 0.904 455 R CA -0.163 55.931 56.100 -0.010 0.000 1.052 455 R CB 0.182 30.471 30.300 -0.019 0.000 1.014 455 R HN 0.400 nan 8.270 nan 0.000 0.503 456 N N 1.647 120.352 118.700 0.008 0.000 2.406 456 N HA 0.070 4.804 4.740 -0.010 0.000 0.251 456 N C -2.077 173.446 175.510 0.022 0.000 1.069 456 N CA -1.984 51.071 53.050 0.009 0.000 0.947 456 N CB 1.711 40.202 38.487 0.006 0.000 1.111 456 N HN -0.159 nan 8.380 nan 0.000 0.497 457 P HA -0.143 nan 4.420 nan 0.000 0.218 457 P C 1.156 178.487 177.300 0.052 0.000 1.149 457 P CA 1.114 64.241 63.100 0.046 0.000 0.817 457 P CB 0.387 32.109 31.700 0.036 0.000 0.785 458 Q N -0.686 119.135 119.800 0.036 0.000 2.083 458 Q HA -0.110 4.224 4.340 -0.010 0.000 0.198 458 Q C 1.749 177.777 176.000 0.046 0.000 0.969 458 Q CA 1.808 57.635 55.803 0.038 0.000 0.838 458 Q CB -0.594 28.160 28.738 0.026 0.000 0.900 458 Q HN 0.111 nan 8.270 nan 0.000 0.436 459 T N 0.806 115.383 114.554 0.038 0.000 2.720 459 T HA -0.174 4.170 4.350 -0.010 0.000 0.268 459 T C 1.790 176.508 174.700 0.031 0.000 1.037 459 T CA 1.361 63.484 62.100 0.039 0.000 1.144 459 T CB -0.421 68.454 68.868 0.012 0.000 0.864 459 T HN 0.483 nan 8.240 nan 0.000 0.444 460 A N 1.737 124.570 122.820 0.022 0.000 1.908 460 A HA -0.144 4.169 4.320 -0.010 0.000 0.218 460 A C 2.396 179.943 177.584 -0.061 0.000 1.181 460 A CA 1.493 53.524 52.037 -0.011 0.000 0.627 460 A CB -0.473 18.554 19.000 0.045 0.000 0.818 460 A HN 0.436 nan 8.150 nan 0.000 0.445 461 R N -0.778 119.736 120.500 0.023 0.000 2.075 461 R HA -0.103 4.231 4.340 -0.010 0.000 0.232 461 R C 2.411 178.769 176.300 0.097 0.000 1.126 461 R CA 1.573 57.719 56.100 0.076 0.000 0.963 461 R CB -0.332 30.024 30.300 0.095 0.000 0.858 461 R HN 0.669 nan 8.270 nan 0.000 0.435 462 Q N 0.096 119.952 119.800 0.093 0.000 2.230 462 Q HA -0.015 4.319 4.340 -0.010 0.000 0.202 462 Q C 2.076 178.194 176.000 0.196 0.000 0.963 462 Q CA 1.060 56.949 55.803 0.143 0.000 0.866 462 Q CB 0.007 28.833 28.738 0.146 0.000 0.931 462 Q HN 0.339 nan 8.270 nan 0.000 0.452 463 A N 0.793 123.693 122.820 0.132 0.000 2.024 463 A HA -0.218 4.096 4.320 -0.010 0.000 0.220 463 A C 1.477 179.166 177.584 0.175 0.000 1.164 463 A CA 1.205 53.343 52.037 0.168 0.000 0.643 463 A CB -0.631 18.377 19.000 0.013 0.000 0.806 463 A HN 0.374 nan 8.150 nan 0.000 0.451 464 H N -0.411 118.746 119.070 0.145 0.000 2.518 464 H HA -0.046 4.504 4.556 -0.010 0.000 0.292 464 H C 1.743 177.130 175.328 0.098 0.000 1.068 464 H CA 1.260 57.369 56.048 0.102 0.000 1.275 464 H CB -0.229 29.563 29.762 0.050 0.000 1.375 464 H HN 0.466 nan 8.280 nan 0.000 0.563 465 L N -0.271 121.073 121.223 0.202 0.000 2.362 465 L HA -0.112 4.222 4.340 -0.010 0.000 0.219 465 L C 0.084 176.838 176.870 -0.192 0.000 1.134 465 L CA 0.598 55.425 54.840 -0.022 0.000 0.807 465 L CB -0.102 41.860 42.059 -0.161 0.000 0.927 465 L HN 0.127 nan 8.230 nan 0.000 0.447 466 Y N -0.526 119.790 120.300 0.026 0.000 2.331 466 Y HA 0.362 4.907 4.550 -0.009 0.000 0.338 466 Y C 0.578 176.517 175.900 0.064 0.000 0.976 466 Y CA -1.252 56.858 58.100 0.017 0.000 1.137 466 Y CB 0.826 39.290 38.460 0.007 0.000 1.172 466 Y HN -0.100 nan 8.280 nan 0.000 0.478 467 R N 1.849 122.443 120.500 0.156 0.000 2.523 467 R HA 0.235 4.569 4.340 -0.010 0.000 0.281 467 R C 1.173 177.570 176.300 0.161 0.000 0.969 467 R CA 1.516 57.698 56.100 0.137 0.000 1.093 467 R CB -0.444 29.918 30.300 0.104 0.000 0.917 467 R HN 0.987 nan 8.270 nan 0.000 0.408 468 G N 3.759 112.645 108.800 0.144 0.000 2.268 468 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.240 468 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.240 468 G C 0.237 175.221 174.900 0.140 0.000 1.010 468 G CA 0.104 45.274 45.100 0.117 0.000 0.618 468 G HN 0.571 nan 8.290 nan 0.000 0.516 469 I N 1.124 121.803 120.570 0.181 0.000 2.396 469 I HA 0.428 4.591 4.170 -0.010 0.000 0.289 469 I C -0.155 176.095 176.117 0.222 0.000 1.056 469 I CA -0.378 61.031 61.300 0.180 0.000 1.365 469 I CB 0.699 38.798 38.000 0.165 0.000 1.407 469 I HN 0.109 nan 8.210 nan 0.000 0.509 470 F N 10.165 130.159 119.950 0.074 0.000 2.311 470 F HA 0.461 4.982 4.527 -0.011 0.000 0.371 470 F C -2.272 173.565 175.800 0.061 0.000 1.083 470 F CA -2.566 55.496 58.000 0.104 0.000 1.113 470 F CB 0.942 40.048 39.000 0.176 0.000 1.349 470 F HN 0.237 nan 8.300 nan 0.000 0.470 471 P HA 0.248 nan 4.420 nan 0.000 0.286 471 P C -1.202 176.023 177.300 -0.124 0.000 1.269 471 P CA -0.164 62.843 63.100 -0.155 0.000 0.787 471 P CB 1.749 33.275 31.700 -0.291 0.000 0.920 472 V N 2.102 122.056 119.914 0.066 0.000 2.588 472 V HA 0.531 4.645 4.120 -0.010 0.000 0.304 472 V C -0.751 175.527 176.094 0.307 0.000 1.042 472 V CA -1.223 61.189 62.300 0.187 0.000 0.877 472 V CB 1.796 33.719 31.823 0.168 0.000 0.996 472 V HN 0.296 nan 8.190 nan 0.000 0.425 473 L N 6.082 127.513 121.223 0.347 0.000 2.255 473 L HA 0.590 4.924 4.340 -0.010 0.000 0.289 473 L C 0.004 176.939 176.870 0.109 0.000 1.046 473 L CA -0.023 54.948 54.840 0.218 0.000 0.816 473 L CB 0.533 42.703 42.059 0.184 0.000 1.197 473 L HN 1.059 nan 8.230 nan 0.000 0.427 474 C N 6.282 125.537 119.300 -0.074 0.000 2.482 474 C HA 0.355 4.809 4.460 -0.010 0.000 0.378 474 C C 1.147 175.939 174.990 -0.330 0.000 1.284 474 C CA -0.556 58.148 59.018 -0.524 0.000 1.826 474 C CB -0.573 26.924 27.740 -0.406 0.000 2.473 474 C HN 0.833 nan 8.230 nan 0.000 0.562 475 K N 3.405 123.578 120.400 -0.379 0.000 2.414 475 K HA 0.197 4.511 4.320 -0.010 0.000 0.204 475 K C -0.076 176.403 176.600 -0.201 0.000 1.026 475 K CA -0.107 56.045 56.287 -0.226 0.000 1.108 475 K CB 0.068 32.456 32.500 -0.186 0.000 0.855 475 K HN 0.716 nan 8.250 nan 0.000 0.517 476 D N 2.828 123.078 120.400 -0.251 0.000 2.372 476 D HA 0.126 4.760 4.640 -0.010 0.000 0.243 476 D C -2.231 174.002 176.300 -0.112 0.000 1.121 476 D CA -1.384 52.515 54.000 -0.168 0.000 0.898 476 D CB 0.653 41.347 40.800 -0.176 0.000 1.202 476 D HN -0.060 nan 8.370 nan 0.000 0.428 477 P HA 0.021 nan 4.420 nan 0.000 0.269 477 P C -0.299 176.976 177.300 -0.041 0.000 1.209 477 P CA -0.392 62.678 63.100 -0.051 0.000 0.776 477 P CB 0.517 32.194 31.700 -0.037 0.000 0.876 478 V N 3.769 123.668 119.914 -0.025 0.000 2.673 478 V HA -0.019 4.095 4.120 -0.010 0.000 0.303 478 V C 0.799 176.894 176.094 0.002 0.000 1.046 478 V CA 0.198 62.494 62.300 -0.005 0.000 1.126 478 V CB -0.116 31.715 31.823 0.014 0.000 0.934 478 V HN 0.477 nan 8.190 nan 0.000 0.487 479 Q N 3.221 123.026 119.800 0.007 0.000 2.230 479 Q HA 0.359 4.693 4.340 -0.010 0.000 0.248 479 Q C 1.310 177.334 176.000 0.039 0.000 0.915 479 Q CA 0.327 56.137 55.803 0.012 0.000 0.900 479 Q CB 1.146 29.882 28.738 -0.003 0.000 1.229 479 Q HN 0.891 nan 8.270 nan 0.000 0.439 480 E N 1.915 122.135 120.200 0.034 0.000 2.077 480 E HA -0.019 4.325 4.350 -0.010 0.000 0.193 480 E C 0.645 177.289 176.600 0.073 0.000 0.989 480 E CA 1.353 57.781 56.400 0.046 0.000 0.800 480 E CB -0.089 29.629 29.700 0.030 0.000 0.746 480 E HN 0.708 nan 8.360 nan 0.000 0.452 481 A N -0.643 122.217 122.820 0.067 0.000 2.350 481 A HA 0.430 4.744 4.320 -0.010 0.000 0.293 481 A C 0.592 178.255 177.584 0.132 0.000 1.231 481 A CA -0.004 52.089 52.037 0.093 0.000 0.883 481 A CB -0.398 18.636 19.000 0.057 0.000 1.133 481 A HN 0.622 nan 8.150 nan 0.000 0.533 482 W N 3.588 124.885 121.300 -0.005 0.000 2.342 482 W HA -0.227 4.426 4.660 -0.011 0.000 0.297 482 W C 1.900 178.419 176.519 0.000 0.000 1.213 482 W CA 2.436 59.778 57.345 -0.006 0.000 1.251 482 W CB -0.028 29.425 29.460 -0.012 0.000 1.136 482 W HN 0.713 nan 8.180 nan 0.000 0.526 483 A N 0.171 122.991 122.820 0.001 0.000 1.908 483 A HA -0.247 4.067 4.320 -0.010 0.000 0.218 483 A C 1.830 179.299 177.584 -0.191 0.000 1.181 483 A CA 2.000 53.928 52.037 -0.182 0.000 0.627 483 A CB -0.841 18.150 19.000 -0.015 0.000 0.818 483 A HN 0.495 nan 8.150 nan 0.000 0.445 484 E N -0.827 119.317 120.200 -0.094 0.000 2.150 484 E HA -0.188 4.156 4.350 -0.010 0.000 0.193 484 E C 1.636 178.170 176.600 -0.110 0.000 0.985 484 E CA 1.083 57.435 56.400 -0.079 0.000 0.814 484 E CB -0.144 29.538 29.700 -0.030 0.000 0.752 484 E HN 0.698 nan 8.360 nan 0.000 0.466 485 D N -0.065 120.252 120.400 -0.139 0.000 2.144 485 D HA -0.120 4.514 4.640 -0.010 0.000 0.200 485 D C 1.861 178.028 176.300 -0.222 0.000 0.978 485 D CA 0.648 54.564 54.000 -0.140 0.000 0.833 485 D CB 0.226 40.975 40.800 -0.085 0.000 0.961 485 D HN -0.075 nan 8.370 nan 0.000 0.470 486 V N 0.772 120.437 119.914 -0.415 0.000 2.261 486 V HA -0.226 3.888 4.120 -0.010 0.000 0.246 486 V C 1.892 177.857 176.094 -0.214 0.000 1.047 486 V CA 2.010 64.061 62.300 -0.415 0.000 1.015 486 V CB -0.556 30.850 31.823 -0.695 0.000 0.642 486 V HN 0.221 nan 8.190 nan 0.000 0.446 487 D N -0.145 120.144 120.400 -0.184 0.000 2.149 487 D HA -0.181 4.453 4.640 -0.010 0.000 0.198 487 D C 2.041 178.311 176.300 -0.049 0.000 0.990 487 D CA 1.347 55.288 54.000 -0.098 0.000 0.839 487 D CB -0.323 40.429 40.800 -0.080 0.000 0.948 487 D HN 0.425 nan 8.370 nan 0.000 0.460 488 L N 0.449 121.640 121.223 -0.052 0.000 2.046 488 L HA -0.181 4.153 4.340 -0.010 0.000 0.208 488 L C 2.374 179.264 176.870 0.032 0.000 1.077 488 L CA 1.398 56.230 54.840 -0.014 0.000 0.747 488 L CB 0.028 42.065 42.059 -0.036 0.000 0.896 488 L HN -0.099 nan 8.230 nan 0.000 0.432 489 R N -0.890 119.616 120.500 0.010 0.000 2.075 489 R HA -0.110 4.224 4.340 -0.010 0.000 0.232 489 R C 2.153 178.534 176.300 0.136 0.000 1.126 489 R CA 1.459 57.608 56.100 0.082 0.000 0.963 489 R CB -0.439 29.876 30.300 0.025 0.000 0.858 489 R HN 0.297 nan 8.270 nan 0.000 0.435 490 V N 1.631 121.577 119.914 0.053 0.000 2.332 490 V HA -0.280 3.834 4.120 -0.010 0.000 0.248 490 V C 1.888 178.029 176.094 0.078 0.000 1.055 490 V CA 2.050 64.379 62.300 0.049 0.000 1.038 490 V CB -0.650 31.171 31.823 -0.004 0.000 0.651 490 V HN 0.365 nan 8.190 nan 0.000 0.450 491 N N -0.348 118.399 118.700 0.079 0.000 2.223 491 N HA -0.176 4.558 4.740 -0.010 0.000 0.185 491 N C 1.558 177.161 175.510 0.155 0.000 1.016 491 N CA 1.166 54.272 53.050 0.092 0.000 0.863 491 N CB -0.286 38.243 38.487 0.069 0.000 0.983 491 N HN 0.463 nan 8.380 nan 0.000 0.429 492 F N 1.061 121.030 119.950 0.031 0.000 2.102 492 F HA 0.008 4.528 4.527 -0.010 0.000 0.298 492 F C 2.118 177.962 175.800 0.074 0.000 1.105 492 F CA 1.443 59.469 58.000 0.043 0.000 1.239 492 F CB -0.908 38.113 39.000 0.035 0.000 0.991 492 F HN 0.075 nan 8.300 nan 0.000 0.474 493 A N 0.674 123.506 122.820 0.019 0.000 1.933 493 A HA -0.195 4.119 4.320 -0.010 0.000 0.218 493 A C 2.232 179.859 177.584 0.072 0.000 1.175 493 A CA 1.901 53.915 52.037 -0.037 0.000 0.628 493 A CB -0.713 18.343 19.000 0.094 0.000 0.814 493 A HN 0.432 nan 8.150 nan 0.000 0.444 494 M N 0.111 119.789 119.600 0.130 0.000 2.117 494 M HA -0.133 4.341 4.480 -0.010 0.000 0.262 494 M C 1.670 178.067 176.300 0.162 0.000 1.065 494 M CA 1.340 56.788 55.300 0.246 0.000 1.114 494 M CB -1.599 31.080 32.600 0.132 0.000 1.361 494 M HN 0.409 nan 8.290 nan 0.000 0.408 495 N N 0.372 119.088 118.700 0.026 0.000 2.142 495 N HA -0.087 4.647 4.740 -0.010 0.000 0.186 495 N C 1.931 177.339 175.510 -0.169 0.000 1.023 495 N CA 1.044 54.070 53.050 -0.040 0.000 0.852 495 N CB -0.580 37.909 38.487 0.004 0.000 0.998 495 N HN 0.156 nan 8.380 nan 0.000 0.424 496 V N 0.936 120.679 119.914 -0.285 0.000 2.255 496 V HA -0.181 3.933 4.120 -0.010 0.000 0.247 496 V C 2.449 178.236 176.094 -0.511 0.000 1.051 496 V CA 2.147 64.229 62.300 -0.363 0.000 1.018 496 V CB -1.283 30.318 31.823 -0.370 0.000 0.641 496 V HN 0.353 nan 8.190 nan 0.000 0.445 497 G N -0.407 108.079 108.800 -0.523 0.000 2.440 497 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.218 497 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.218 497 G C 1.665 175.890 174.900 -1.125 0.000 1.154 497 G CA 1.078 45.511 45.100 -1.112 0.000 0.767 497 G HN 0.486 nan 8.290 nan 0.000 0.552 498 K N 0.580 120.616 120.400 -0.606 0.000 2.057 498 K HA 0.113 4.427 4.320 -0.010 0.000 0.207 498 K C 2.912 179.329 176.600 -0.305 0.000 1.049 498 K CA 1.085 57.181 56.287 -0.318 0.000 0.931 498 K CB -0.249 32.205 32.500 -0.076 0.000 0.714 498 K HN 0.255 nan 8.250 nan 0.000 0.440 499 A N 1.189 123.830 122.820 -0.299 0.000 1.933 499 A HA -0.116 4.198 4.320 -0.010 0.000 0.218 499 A C 1.790 179.182 177.584 -0.320 0.000 1.175 499 A CA 1.218 53.111 52.037 -0.241 0.000 0.628 499 A CB -0.173 18.716 19.000 -0.184 0.000 0.814 499 A HN 0.097 nan 8.150 nan 0.000 0.444 500 R N -1.160 119.007 120.500 -0.555 0.000 2.310 500 R HA 0.117 4.451 4.340 -0.010 0.000 0.202 500 R C 1.207 177.165 176.300 -0.570 0.000 0.933 500 R CA 0.707 56.393 56.100 -0.689 0.000 1.054 500 R CB -0.458 29.037 30.300 -1.341 0.000 0.985 500 R HN 0.776 nan 8.270 nan 0.000 0.489 501 G N 1.154 109.693 108.800 -0.435 0.000 2.160 501 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.251 501 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.251 501 G C 0.543 175.392 174.900 -0.086 0.000 1.008 501 G CA 0.121 45.093 45.100 -0.213 0.000 0.724 501 G HN 0.238 nan 8.290 nan 0.000 0.514 502 F N -0.272 119.409 119.950 -0.448 0.000 2.234 502 F HA 0.320 4.841 4.527 -0.010 0.000 0.299 502 F C 1.481 177.148 175.800 -0.222 0.000 1.087 502 F CA 0.913 58.663 58.000 -0.417 0.000 1.340 502 F CB -0.675 37.956 39.000 -0.614 0.000 1.031 502 F HN 0.461 nan 8.300 nan 0.000 0.500 503 F N -1.599 118.410 119.950 0.098 0.000 2.817 503 F HA 0.542 5.063 4.527 -0.011 0.000 0.317 503 F C -0.846 174.956 175.800 0.004 0.000 1.168 503 F CA -2.397 55.625 58.000 0.036 0.000 0.911 503 F CB 1.063 40.080 39.000 0.027 0.000 1.337 503 F HN -0.227 nan 8.300 nan 0.000 0.464 504 K N 0.573 121.174 120.400 0.335 0.000 2.480 504 K HA 0.470 4.784 4.320 -0.010 0.000 0.258 504 K C -1.286 175.409 176.600 0.158 0.000 0.990 504 K CA -1.144 55.259 56.287 0.193 0.000 0.857 504 K CB 2.557 35.112 32.500 0.091 0.000 1.384 504 K HN 0.856 nan 8.250 nan 0.000 0.446 505 K N 0.140 120.601 120.400 0.102 0.000 2.543 505 K HA -0.059 4.255 4.320 -0.010 0.000 0.279 505 K C 0.725 177.342 176.600 0.028 0.000 1.001 505 K CA 2.085 58.405 56.287 0.054 0.000 1.088 505 K CB -0.431 32.091 32.500 0.038 0.000 0.863 505 K HN 0.884 nan 8.250 nan 0.000 0.488 506 G N 3.028 111.829 108.800 0.001 0.000 2.268 506 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.240 506 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.240 506 G C -0.212 174.674 174.900 -0.024 0.000 1.010 506 G CA 0.249 45.343 45.100 -0.011 0.000 0.618 506 G HN 0.748 nan 8.290 nan 0.000 0.516 507 D N 0.106 120.494 120.400 -0.020 0.000 2.378 507 D HA 0.398 5.032 4.640 -0.010 0.000 0.238 507 D C 0.622 176.858 176.300 -0.107 0.000 1.180 507 D CA 0.507 54.483 54.000 -0.040 0.000 0.895 507 D CB 1.730 42.530 40.800 0.000 0.000 1.192 507 D HN 0.665 nan 8.370 nan 0.000 0.438 508 V N 1.157 121.006 119.914 -0.109 0.000 2.483 508 V HA 0.587 4.701 4.120 -0.010 0.000 0.295 508 V C -0.393 175.586 176.094 -0.191 0.000 1.035 508 V CA -0.424 61.795 62.300 -0.135 0.000 0.896 508 V CB 1.436 33.207 31.823 -0.088 0.000 0.986 508 V HN 0.379 nan 8.190 nan 0.000 0.447 509 V N 5.554 125.326 119.914 -0.237 0.000 3.074 509 V HA 0.705 4.818 4.120 -0.010 0.000 0.314 509 V C -0.630 175.366 176.094 -0.163 0.000 1.117 509 V CA -0.999 61.151 62.300 -0.250 0.000 1.014 509 V CB 2.101 33.664 31.823 -0.433 0.000 1.057 509 V HN 0.752 nan 8.190 nan 0.000 0.438 510 I N 2.307 122.799 120.570 -0.131 0.000 2.385 510 I HA 0.624 4.788 4.170 -0.010 0.000 0.294 510 I C -0.237 175.838 176.117 -0.070 0.000 0.988 510 I CA -0.537 60.708 61.300 -0.092 0.000 1.265 510 I CB 1.402 39.348 38.000 -0.090 0.000 1.388 510 I HN 0.527 nan 8.210 nan 0.000 0.480 511 V N 6.835 126.719 119.914 -0.050 0.000 2.577 511 V HA 0.463 4.577 4.120 -0.010 0.000 0.303 511 V C -0.148 175.939 176.094 -0.011 0.000 1.042 511 V CA -0.621 61.661 62.300 -0.030 0.000 0.872 511 V CB 2.454 34.255 31.823 -0.037 0.000 0.998 511 V HN 0.440 nan 8.190 nan 0.000 0.423 512 L N 5.049 126.273 121.223 0.002 0.000 2.313 512 L HA 0.830 5.163 4.340 -0.010 0.000 0.283 512 L C 0.296 177.181 176.870 0.024 0.000 1.013 512 L CA -0.096 54.755 54.840 0.018 0.000 0.816 512 L CB 2.099 44.171 42.059 0.022 0.000 1.236 512 L HN 0.917 nan 8.230 nan 0.000 0.419 513 T N -0.522 114.058 114.554 0.044 0.000 2.778 513 T HA 0.812 5.156 4.350 -0.010 0.000 0.293 513 T C -0.220 174.557 174.700 0.127 0.000 1.144 513 T CA -0.642 61.492 62.100 0.056 0.000 1.010 513 T CB 2.094 70.966 68.868 0.007 0.000 1.325 513 T HN 0.599 nan 8.240 nan 0.000 0.515 514 G N -0.985 107.931 108.800 0.193 0.000 2.816 514 G HA2 0.533 4.487 3.960 -0.010 0.000 0.288 514 G HA3 0.533 4.487 3.960 -0.010 0.000 0.288 514 G C 0.198 175.339 174.900 0.403 0.000 1.334 514 G CA -0.775 44.483 45.100 0.264 0.000 0.978 514 G HN 0.970 nan 8.290 nan 0.000 0.493 515 W N -0.219 121.256 121.300 0.291 0.000 3.197 515 W HA 0.312 4.966 4.660 -0.011 0.000 0.274 515 W C 0.273 176.827 176.519 0.058 0.000 1.297 515 W CA -0.195 57.270 57.345 0.202 0.000 1.662 515 W CB -0.161 29.350 29.460 0.086 0.000 1.106 515 W HN 0.614 nan 8.180 nan 0.000 0.663 516 R N -0.468 119.726 120.500 -0.509 0.000 2.733 516 R HA 0.533 4.867 4.340 -0.010 0.000 0.272 516 R C -3.271 172.480 176.300 -0.915 0.000 1.029 516 R CA -1.729 53.736 56.100 -1.059 0.000 0.888 516 R CB 0.300 29.860 30.300 -1.233 0.000 1.251 516 R HN -0.408 nan 8.270 nan 0.000 0.464 517 P HA 0.319 nan 4.420 nan 0.000 0.270 517 P C -0.168 177.037 177.300 -0.158 0.000 1.223 517 P CA 0.928 63.729 63.100 -0.498 0.000 0.785 517 P CB 0.585 31.910 31.700 -0.624 0.000 0.923 518 G N 0.088 108.899 108.800 0.018 0.000 2.690 518 G HA2 -0.072 3.882 3.960 -0.010 0.000 0.686 518 G HA3 -0.072 3.882 3.960 -0.010 0.000 0.686 518 G C -0.499 174.424 174.900 0.038 0.000 1.277 518 G CA -0.762 44.380 45.100 0.071 0.000 0.799 518 G HN 0.498 nan 8.290 nan 0.000 0.613 519 S N -0.019 115.622 115.700 -0.099 0.000 2.576 519 S HA 0.556 5.020 4.470 -0.010 0.000 0.276 519 S C 1.451 175.645 174.600 -0.676 0.000 1.339 519 S CA 1.554 59.601 58.200 -0.254 0.000 1.039 519 S CB 1.171 64.258 63.200 -0.188 0.000 0.902 519 S HN 2.558 nan 8.310 nan 0.000 0.516 520 G N 1.227 109.628 108.800 -0.665 0.000 2.184 520 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.206 520 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.206 520 G C 0.168 174.552 174.900 -0.861 0.000 0.995 520 G CA -0.343 44.272 45.100 -0.808 0.000 0.651 520 G HN 0.650 nan 8.290 nan 0.000 0.511 521 F N 1.676 121.551 119.950 -0.125 0.000 2.698 521 F HA 0.322 4.843 4.527 -0.010 0.000 0.304 521 F C 1.157 176.942 175.800 -0.025 0.000 1.108 521 F CA -0.156 57.724 58.000 -0.200 0.000 1.263 521 F CB 0.936 39.426 39.000 -0.850 0.000 1.013 521 F HN -0.011 nan 8.300 nan 0.000 0.532 522 T N 3.010 117.622 114.554 0.096 0.000 2.793 522 T HA -0.003 4.340 4.350 -0.010 0.000 0.289 522 T C 0.945 175.758 174.700 0.188 0.000 0.956 522 T CA 0.312 62.488 62.100 0.127 0.000 1.177 522 T CB 0.011 68.912 68.868 0.054 0.000 0.897 522 T HN 0.469 nan 8.240 nan 0.000 0.533 523 N N 0.961 119.800 118.700 0.232 0.000 1.997 523 N HA 0.001 4.735 4.740 -0.010 0.000 0.225 523 N C -0.796 174.814 175.510 0.168 0.000 1.383 523 N CA -0.457 52.729 53.050 0.227 0.000 0.770 523 N CB 0.823 39.521 38.487 0.351 0.000 1.178 523 N HN 0.368 nan 8.380 nan 0.000 0.515 524 T N 1.866 116.505 114.554 0.141 0.000 2.847 524 T HA 0.379 4.722 4.350 -0.010 0.000 0.291 524 T C -0.966 173.772 174.700 0.063 0.000 0.998 524 T CA -0.482 61.681 62.100 0.104 0.000 0.967 524 T CB 1.682 70.622 68.868 0.119 0.000 0.954 524 T HN 0.088 nan 8.240 nan 0.000 0.441 525 M N 4.221 123.846 119.600 0.043 0.000 2.167 525 M HA 0.501 4.975 4.480 -0.010 0.000 0.333 525 M C -1.068 175.236 176.300 0.007 0.000 1.030 525 M CA -0.433 54.879 55.300 0.019 0.000 0.963 525 M CB 0.954 33.562 32.600 0.014 0.000 1.589 525 M HN 0.573 nan 8.290 nan 0.000 0.431 526 R N 2.752 123.248 120.500 -0.007 0.000 2.637 526 R HA 0.701 5.035 4.340 -0.010 0.000 0.291 526 R C -1.069 175.209 176.300 -0.037 0.000 0.963 526 R CA -0.892 55.197 56.100 -0.018 0.000 0.901 526 R CB 2.430 32.718 30.300 -0.019 0.000 1.160 526 R HN 0.492 nan 8.270 nan 0.000 0.457 527 V N 3.557 123.447 119.914 -0.039 0.000 2.348 527 V HA 0.309 4.423 4.120 -0.010 0.000 0.270 527 V C -0.260 175.798 176.094 -0.060 0.000 1.037 527 V CA -0.542 61.725 62.300 -0.055 0.000 0.872 527 V CB 1.343 33.138 31.823 -0.047 0.000 1.002 527 V HN 0.432 nan 8.190 nan 0.000 0.464 528 V N 7.564 127.428 119.914 -0.083 0.000 2.656 528 V HA 0.500 4.614 4.120 -0.010 0.000 0.307 528 V C -2.320 173.707 176.094 -0.112 0.000 1.051 528 V CA -1.932 60.316 62.300 -0.085 0.000 0.893 528 V CB 2.596 34.368 31.823 -0.085 0.000 0.999 528 V HN 0.689 nan 8.190 nan 0.000 0.426 529 P HA 0.216 nan 4.420 nan 0.000 0.275 529 P C -0.451 176.781 177.300 -0.113 0.000 1.227 529 P CA -0.106 62.938 63.100 -0.094 0.000 0.781 529 P CB 1.113 32.778 31.700 -0.057 0.000 0.906 530 V N 5.801 125.629 119.914 -0.142 0.000 2.521 530 V HA 0.111 4.225 4.120 -0.010 0.000 0.286 530 V C -1.278 174.794 176.094 -0.036 0.000 1.034 530 V CA -0.878 61.345 62.300 -0.128 0.000 1.045 530 V CB 0.114 31.851 31.823 -0.144 0.000 0.974 530 V HN 0.651 nan 8.190 nan 0.000 0.480 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.102 63.100 0.003 0.000 0.800 531 P CB 0.000 31.703 31.700 0.004 0.000 0.726