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 3p1u_1_A DATA FIRST_RESID 39 DATA SEQUENCE NXNEPRLAST LRGGLIIEGN VEQRLKPLQI DFYSQXTVDG GGWGTKNYIQ DATA SEQUENCE DDEWNNLVWE EYLKQIASIN IVIRSLTEKD KDAYANTIAF ARIWRVYVHT DATA SEQUENCE LAADKFGPXP FPAYEIVEAN PPYKSLKDIY DEYFRELDAA INGFNDSAQP DATA SEQUENCE IFSDAGIDLI YKNDVSKWKR FANSLRLRLA VRLTEVDQEK CIAEANAAIS DATA SEQUENCE SPAGLISDKA DNAYXPPKAD GSWGQDYNYT XFQITWSGPI CXSKSVEKLV DATA SEQUENCE TNIGGVAWPQ GVVNQTSGVA VSSVHPEKVD PRAPKIFQPG IENGDWKGLV DATA SEQUENCE YGPKAEEANT GIYQSKQCAE LGFIIKDGYP YKSRPYDLFL SEEVHFLKAE DATA SEQUENCE LYARGFIAGD AKSEYEAGVR ASFATWGVTS EVDDYLTSTE KNEAGTSARY DATA SEQUENCE DDQQGAGNTA LEKIITQKYI AGIPDLAQEG WNDKRRLNLP RLDVAVYRDQ DATA SEQUENCE AVYNNNDKDI LKSANFIKRX RYPTKESLIN ATEYEKGKSX LGGKGDIVST DATA SEQUENCE PLWWDKNSNY CTSSK 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 39 N HA 0.000 nan 4.740 nan 0.000 0.220 39 N C 0.000 175.483 175.510 -0.045 0.000 1.280 39 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 39 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 42 E N 2.096 122.328 120.200 0.054 0.000 2.051 42 E HA -0.069 4.280 4.350 -0.000 0.000 0.192 42 E C -1.060 175.620 176.600 0.134 0.000 0.991 42 E CA 1.484 57.973 56.400 0.148 0.000 0.799 42 E CB -0.161 29.638 29.700 0.164 0.000 0.748 42 E HN 0.229 nan 8.360 nan 0.000 0.449 43 P HA -0.138 nan 4.420 nan 0.000 0.218 43 P C 1.030 178.362 177.300 0.053 0.000 1.149 43 P CA 1.104 64.230 63.100 0.043 0.000 0.817 43 P CB -0.065 31.652 31.700 0.027 0.000 0.785 44 R N -0.428 120.110 120.500 0.063 0.000 2.062 44 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 44 R C 2.069 178.432 176.300 0.105 0.000 1.128 44 R CA 1.024 57.166 56.100 0.069 0.000 0.960 44 R CB -0.957 29.374 30.300 0.052 0.000 0.855 44 R HN 0.086 nan 8.270 nan 0.000 0.432 45 L N 0.642 121.952 121.223 0.145 0.000 2.141 45 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 45 L C 2.112 179.142 176.870 0.266 0.000 1.094 45 L CA 1.811 56.787 54.840 0.226 0.000 0.763 45 L CB -0.361 41.861 42.059 0.272 0.000 0.908 45 L HN 0.216 nan 8.230 nan 0.000 0.437 46 A N -1.123 121.805 122.820 0.179 0.000 1.969 46 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 46 A C 2.444 180.027 177.584 -0.001 0.000 1.169 46 A CA 1.553 53.583 52.037 -0.012 0.000 0.635 46 A CB -0.883 18.029 19.000 -0.147 0.000 0.810 46 A HN 0.612 nan 8.150 nan 0.000 0.445 47 S N -0.095 115.634 115.700 0.047 0.000 2.453 47 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 47 S C 1.826 176.490 174.600 0.106 0.000 1.005 47 S CA 1.706 59.939 58.200 0.055 0.000 0.949 47 S CB -1.225 62.008 63.200 0.055 0.000 0.774 47 S HN 0.767 nan 8.310 nan 0.000 0.510 48 T N 0.197 114.847 114.554 0.160 0.000 3.055 48 T HA 0.222 4.572 4.350 -0.000 0.000 0.265 48 T C 1.651 176.588 174.700 0.395 0.000 1.111 48 T CA 0.370 62.633 62.100 0.272 0.000 1.118 48 T CB -0.646 68.411 68.868 0.314 0.000 0.909 48 T HN 0.343 nan 8.240 nan 0.000 0.501 49 L N 0.404 121.718 121.223 0.152 0.000 1.943 49 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 49 L C 3.358 180.364 176.870 0.227 0.000 1.074 49 L CA 1.694 56.524 54.840 -0.016 0.000 0.759 49 L CB -0.368 41.586 42.059 -0.174 0.000 0.888 49 L HN 0.173 nan 8.230 nan 0.000 0.433 50 R N -0.517 120.057 120.500 0.123 0.000 2.119 50 R HA -0.046 4.294 4.340 -0.000 0.000 0.222 50 R C 2.270 178.648 176.300 0.129 0.000 1.088 50 R CA 0.930 57.097 56.100 0.112 0.000 0.984 50 R CB -0.540 29.784 30.300 0.040 0.000 0.884 50 R HN 0.460 nan 8.270 nan 0.000 0.447 51 G N 0.533 109.420 108.800 0.146 0.000 2.433 51 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 51 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 51 G C 1.503 176.488 174.900 0.143 0.000 1.186 51 G CA 0.872 46.044 45.100 0.119 0.000 0.779 51 G HN 0.438 nan 8.290 nan 0.000 0.543 52 G N 0.542 109.509 108.800 0.280 0.000 2.422 52 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 52 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 52 G C 1.720 176.745 174.900 0.208 0.000 1.146 52 G CA 0.992 46.251 45.100 0.265 0.000 0.769 52 G HN 0.416 nan 8.290 nan 0.000 0.547 53 L N 0.422 121.806 121.223 0.267 0.000 2.313 53 L HA 0.337 4.677 4.340 -0.000 0.000 0.214 53 L C 0.828 177.706 176.870 0.013 0.000 1.119 53 L CA 0.269 55.217 54.840 0.180 0.000 0.809 53 L CB -0.160 42.054 42.059 0.258 0.000 0.933 53 L HN 0.299 nan 8.230 nan 0.000 0.449 54 I N 0.672 121.221 120.570 -0.034 0.000 7.322 54 I HA -0.261 3.908 4.170 -0.000 0.000 0.126 54 I C -0.030 175.979 176.117 -0.179 0.000 1.835 54 I CA 0.731 61.956 61.300 -0.125 0.000 2.047 54 I CB -1.297 36.564 38.000 -0.233 0.000 3.627 54 I HN 0.336 nan 8.210 nan 0.000 0.172 55 I N 0.718 121.176 120.570 -0.186 0.000 3.176 55 I HA 0.301 4.471 4.170 -0.000 0.000 0.339 55 I C 0.983 177.020 176.117 -0.134 0.000 1.505 55 I CA -0.456 60.674 61.300 -0.284 0.000 0.969 55 I CB 0.380 38.036 38.000 -0.572 0.000 1.636 55 I HN 0.312 nan 8.210 nan 0.000 0.523 56 E N 0.889 121.050 120.200 -0.066 0.000 2.444 56 E HA 0.322 4.671 4.350 -0.000 0.000 0.191 56 E C 1.501 178.138 176.600 0.061 0.000 1.041 56 E CA 0.285 56.693 56.400 0.014 0.000 0.883 56 E CB 0.003 29.738 29.700 0.059 0.000 1.024 56 E HN 0.563 nan 8.360 nan 0.000 0.470 57 G N 0.457 109.248 108.800 -0.015 0.000 2.189 57 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.267 57 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.267 57 G C 1.045 176.109 174.900 0.273 0.000 0.975 57 G CA 0.827 45.931 45.100 0.007 0.000 0.644 57 G HN 0.434 nan 8.290 nan 0.000 0.537 58 N N -0.620 118.222 118.700 0.236 0.000 2.831 58 N HA 0.128 4.867 4.740 -0.000 0.000 0.233 58 N C 2.226 177.729 175.510 -0.011 0.000 1.031 58 N CA 1.509 54.691 53.050 0.221 0.000 1.198 58 N CB -0.352 38.277 38.487 0.236 0.000 1.595 58 N HN 0.253 nan 8.380 nan 0.000 0.588 59 V N 1.970 121.858 119.914 -0.043 0.000 2.626 59 V HA -0.080 4.039 4.120 -0.000 0.000 0.252 59 V C 2.352 178.328 176.094 -0.197 0.000 1.067 59 V CA 1.663 63.885 62.300 -0.131 0.000 1.081 59 V CB -0.620 31.146 31.823 -0.094 0.000 0.686 59 V HN 0.466 nan 8.190 nan 0.000 0.468 60 E N 0.302 120.409 120.200 -0.154 0.000 2.058 60 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 60 E C 2.299 178.724 176.600 -0.292 0.000 0.997 60 E CA 1.844 58.132 56.400 -0.186 0.000 0.801 60 E CB -0.133 29.488 29.700 -0.131 0.000 0.746 60 E HN 0.691 nan 8.360 nan 0.000 0.450 61 Q N 0.135 119.731 119.800 -0.341 0.000 2.135 61 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 61 Q C 1.931 177.444 176.000 -0.811 0.000 0.981 61 Q CA 1.421 56.797 55.803 -0.712 0.000 0.856 61 Q CB 0.064 28.336 28.738 -0.777 0.000 0.902 61 Q HN 0.171 nan 8.270 nan 0.000 0.425 62 R N -0.292 119.729 120.500 -0.799 0.000 2.313 62 R HA -0.020 4.320 4.340 -0.000 0.000 0.199 62 R C 1.681 177.630 176.300 -0.585 0.000 0.958 62 R CA 0.542 55.953 56.100 -1.148 0.000 1.047 62 R CB 0.210 29.707 30.300 -1.338 0.000 0.955 62 R HN 0.297 nan 8.270 nan 0.000 0.481 63 L N -3.579 117.410 121.223 -0.390 0.000 2.730 63 L HA 0.453 4.793 4.340 -0.000 0.000 0.236 63 L C 1.575 178.298 176.870 -0.246 0.000 1.061 63 L CA 0.417 55.136 54.840 -0.203 0.000 0.898 63 L CB -0.053 41.964 42.059 -0.071 0.000 1.270 63 L HN -0.317 nan 8.230 nan 0.000 0.500 64 K N 1.247 121.466 120.400 -0.302 0.000 2.139 64 K HA 0.298 4.617 4.320 -0.000 0.000 0.217 64 K C -0.900 175.489 176.600 -0.352 0.000 1.025 64 K CA 0.859 56.993 56.287 -0.254 0.000 0.947 64 K CB -1.114 31.266 32.500 -0.200 0.000 0.897 64 K HN 0.147 nan 8.250 nan 0.000 0.457 65 P HA -0.105 nan 4.420 nan 0.000 0.217 65 P C 0.815 177.571 177.300 -0.907 0.000 1.150 65 P CA 1.472 64.300 63.100 -0.453 0.000 0.832 65 P CB 0.101 31.570 31.700 -0.384 0.000 0.787 66 L N -1.964 118.724 121.223 -0.891 0.000 2.611 66 L HA 0.159 4.498 4.340 -0.000 0.000 0.229 66 L C 2.172 178.730 176.870 -0.520 0.000 1.137 66 L CA 0.284 54.577 54.840 -0.911 0.000 0.901 66 L CB -0.287 41.237 42.059 -0.891 0.000 1.098 66 L HN 0.021 nan 8.230 nan 0.000 0.456 67 Q N -0.251 119.163 119.800 -0.643 0.000 1.810 67 Q HA 0.133 4.472 4.340 -0.000 0.000 0.150 67 Q C 1.922 177.150 176.000 -1.286 0.000 0.456 67 Q CA 0.077 55.421 55.803 -0.766 0.000 0.727 67 Q CB 0.249 28.764 28.738 -0.371 0.000 0.890 67 Q HN 0.354 nan 8.270 nan 0.000 0.301 68 I N -0.021 120.081 120.570 -0.779 0.000 2.567 68 I HA -0.160 4.010 4.170 -0.000 0.000 0.257 68 I C 0.897 176.826 176.117 -0.314 0.000 1.184 68 I CA 1.517 62.504 61.300 -0.521 0.000 1.451 68 I CB -0.210 37.754 38.000 -0.061 0.000 1.089 68 I HN 0.090 nan 8.210 nan 0.000 0.441 69 D N 1.436 121.649 120.400 -0.311 0.000 2.117 69 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 69 D C 1.941 178.216 176.300 -0.041 0.000 0.982 69 D CA 1.410 55.320 54.000 -0.150 0.000 0.828 69 D CB -0.259 40.439 40.800 -0.169 0.000 0.967 69 D HN 0.363 nan 8.370 nan 0.000 0.464 70 F N 0.050 119.917 119.950 -0.139 0.000 2.146 70 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 70 F C 2.082 177.902 175.800 0.033 0.000 1.096 70 F CA 0.532 58.569 58.000 0.062 0.000 1.275 70 F CB -1.089 38.037 39.000 0.211 0.000 1.008 70 F HN 0.047 nan 8.300 nan 0.000 0.480 71 Y N 0.241 120.559 120.300 0.030 0.000 2.200 71 Y HA -0.148 4.402 4.550 -0.001 0.000 0.290 71 Y C 2.771 178.588 175.900 -0.138 0.000 1.137 71 Y CA 0.806 58.758 58.100 -0.247 0.000 1.163 71 Y CB -1.763 35.989 38.460 -1.179 0.000 0.988 71 Y HN 0.107 nan 8.280 nan 0.000 0.518 72 S N -0.936 114.812 115.700 0.080 0.000 2.496 72 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 72 S C 0.515 175.239 174.600 0.206 0.000 0.996 72 S CA 0.151 58.480 58.200 0.215 0.000 0.927 72 S CB -0.132 63.200 63.200 0.220 0.000 0.774 72 S HN 0.501 nan 8.310 nan 0.000 0.524 76 V N 2.575 122.676 119.914 0.312 0.000 2.385 76 V HA 0.397 4.517 4.120 -0.000 0.000 0.277 76 V C 0.001 176.382 176.094 0.479 0.000 1.012 76 V CA -0.834 61.780 62.300 0.524 0.000 0.832 76 V CB 1.155 33.236 31.823 0.430 0.000 1.028 76 V HN 1.082 nan 8.190 nan 0.000 0.436 77 D N 3.538 124.297 120.400 0.597 0.000 2.493 77 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 77 D C 1.393 177.980 176.300 0.479 0.000 1.142 77 D CA 0.921 55.211 54.000 0.484 0.000 0.872 77 D CB 2.079 43.153 40.800 0.457 0.000 1.173 77 D HN 0.634 nan 8.370 nan 0.000 0.467 78 G N 3.291 112.285 108.800 0.323 0.000 2.559 78 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.216 78 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.216 78 G C 0.892 175.893 174.900 0.170 0.000 1.126 78 G CA 0.428 45.657 45.100 0.216 0.000 0.778 78 G HN 0.580 nan 8.290 nan 0.000 0.543 79 G N -0.626 108.331 108.800 0.262 0.000 2.636 79 G HA2 0.410 4.370 3.960 -0.000 0.000 0.246 79 G HA3 0.410 4.370 3.960 -0.000 0.000 0.246 79 G C 0.737 175.550 174.900 -0.145 0.000 1.216 79 G CA 0.048 45.167 45.100 0.031 0.000 0.854 79 G HN 0.383 nan 8.290 nan 0.000 0.572 80 G N -0.201 108.364 108.800 -0.392 0.000 3.541 80 G HA2 0.321 4.281 3.960 -0.000 0.000 0.253 80 G HA3 0.321 4.281 3.960 -0.000 0.000 0.253 80 G C -0.210 174.478 174.900 -0.353 0.000 1.017 80 G CA -0.750 44.153 45.100 -0.328 0.000 1.832 80 G HN 0.465 nan 8.290 nan 0.000 0.649 81 W N 0.021 121.339 121.300 0.030 0.000 2.316 81 W HA 0.444 5.104 4.660 -0.000 0.000 0.311 81 W C 1.366 177.879 176.519 -0.009 0.000 1.217 81 W CA -0.547 56.858 57.345 0.100 0.000 1.199 81 W CB 1.590 31.275 29.460 0.376 0.000 1.202 81 W HN 0.214 nan 8.180 nan 0.000 0.528 82 G N 0.462 109.385 108.800 0.205 0.000 2.471 82 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.219 82 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.219 82 G C 1.455 176.441 174.900 0.143 0.000 1.125 82 G CA 1.426 46.584 45.100 0.096 0.000 0.775 82 G HN 0.572 nan 8.290 nan 0.000 0.548 83 T N -0.974 113.747 114.554 0.279 0.000 2.929 83 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 83 T C 2.048 176.992 174.700 0.406 0.000 1.085 83 T CA 1.422 63.777 62.100 0.425 0.000 1.125 83 T CB -0.113 69.096 68.868 0.568 0.000 0.874 83 T HN 0.362 nan 8.240 nan 0.000 0.494 84 K N 1.641 122.054 120.400 0.022 0.000 2.147 84 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 84 K C 1.056 177.357 176.600 -0.499 0.000 1.049 84 K CA 1.436 57.425 56.287 -0.496 0.000 0.936 84 K CB -0.203 31.745 32.500 -0.921 0.000 0.722 84 K HN 0.484 nan 8.250 nan 0.000 0.446 85 N N -0.334 118.184 118.700 -0.304 0.000 2.276 85 N HA 0.021 4.761 4.740 -0.000 0.000 0.212 85 N C -1.002 174.359 175.510 -0.248 0.000 1.127 85 N CA -0.049 52.772 53.050 -0.382 0.000 0.834 85 N CB 0.441 38.867 38.487 -0.101 0.000 1.014 85 N HN 0.105 nan 8.380 nan 0.000 0.491 86 Y N -1.529 118.800 120.300 0.047 0.000 4.798 86 Y HA -0.246 4.303 4.550 -0.000 0.000 0.237 86 Y C -0.199 175.770 175.900 0.115 0.000 1.017 86 Y CA -0.518 57.633 58.100 0.084 0.000 2.010 86 Y CB -2.726 35.721 38.460 -0.023 0.000 1.582 86 Y HN 0.170 nan 8.280 nan 0.000 0.621 87 I N 2.198 122.902 120.570 0.223 0.000 2.379 87 I HA 0.070 4.240 4.170 -0.000 0.000 0.290 87 I C 0.737 176.950 176.117 0.160 0.000 1.063 87 I CA -0.276 61.121 61.300 0.163 0.000 1.351 87 I CB 0.508 38.575 38.000 0.111 0.000 1.410 87 I HN -0.031 nan 8.210 nan 0.000 0.505 88 Q N 5.126 125.013 119.800 0.145 0.000 2.327 88 Q HA 0.093 4.432 4.340 -0.000 0.000 0.254 88 Q C -0.362 175.665 176.000 0.044 0.000 0.952 88 Q CA 0.028 55.918 55.803 0.145 0.000 0.884 88 Q CB 1.283 30.118 28.738 0.162 0.000 1.224 88 Q HN 0.465 nan 8.270 nan 0.000 0.422 89 D N 1.943 122.331 120.400 -0.021 0.000 2.467 89 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 89 D C 0.367 176.660 176.300 -0.012 0.000 1.103 89 D CA -0.256 53.618 54.000 -0.209 0.000 0.886 89 D CB 0.640 40.922 40.800 -0.864 0.000 1.025 89 D HN 0.452 nan 8.370 nan 0.000 0.514 90 D N 2.462 122.877 120.400 0.025 0.000 2.182 90 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 90 D C 1.485 177.858 176.300 0.121 0.000 0.986 90 D CA 1.013 55.067 54.000 0.089 0.000 0.847 90 D CB 0.348 41.178 40.800 0.050 0.000 0.942 90 D HN 0.447 nan 8.370 nan 0.000 0.467 91 E N -0.620 119.632 120.200 0.087 0.000 2.110 91 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 91 E C 1.674 178.468 176.600 0.324 0.000 0.988 91 E CA 0.837 57.331 56.400 0.157 0.000 0.804 91 E CB -0.168 29.606 29.700 0.123 0.000 0.745 91 E HN 0.443 nan 8.360 nan 0.000 0.458 92 W N 1.483 122.850 121.300 0.111 0.000 2.378 92 W HA -0.067 4.593 4.660 -0.000 0.000 0.313 92 W C 2.059 178.685 176.519 0.177 0.000 1.197 92 W CA 0.802 58.214 57.345 0.112 0.000 1.304 92 W CB -1.435 28.077 29.460 0.086 0.000 1.148 92 W HN 0.151 nan 8.180 nan 0.000 0.494 93 N N 0.394 119.384 118.700 0.483 0.000 2.149 93 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 93 N C 1.382 177.163 175.510 0.451 0.000 1.019 93 N CA 1.749 55.124 53.050 0.541 0.000 0.857 93 N CB -1.005 37.806 38.487 0.541 0.000 0.997 93 N HN 0.186 nan 8.380 nan 0.000 0.426 94 N N 0.664 119.531 118.700 0.278 0.000 2.142 94 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 94 N C 1.575 177.233 175.510 0.247 0.000 1.023 94 N CA 0.760 53.922 53.050 0.186 0.000 0.852 94 N CB -0.199 38.352 38.487 0.108 0.000 0.998 94 N HN 0.181 nan 8.380 nan 0.000 0.424 95 L N -0.484 120.879 121.223 0.233 0.000 2.046 95 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 95 L C 2.231 179.201 176.870 0.166 0.000 1.077 95 L CA 0.808 55.753 54.840 0.174 0.000 0.747 95 L CB -0.531 41.610 42.059 0.137 0.000 0.896 95 L HN 0.077 nan 8.230 nan 0.000 0.432 96 V N -0.754 119.303 119.914 0.238 0.000 2.261 96 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 96 V C 2.119 178.431 176.094 0.364 0.000 1.047 96 V CA 1.983 64.419 62.300 0.227 0.000 1.015 96 V CB -0.733 31.325 31.823 0.391 0.000 0.642 96 V HN 0.647 nan 8.190 nan 0.000 0.446 97 W N 1.247 122.705 121.300 0.263 0.000 2.333 97 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 97 W C 2.378 178.939 176.519 0.071 0.000 1.215 97 W CA 2.144 59.530 57.345 0.068 0.000 1.278 97 W CB -0.231 29.091 29.460 -0.229 0.000 1.154 97 W HN 0.292 nan 8.180 nan 0.000 0.486 98 E N 0.401 120.818 120.200 0.362 0.000 2.110 98 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 98 E C 1.769 178.420 176.600 0.085 0.000 0.988 98 E CA 1.714 58.241 56.400 0.211 0.000 0.804 98 E CB -0.498 29.323 29.700 0.203 0.000 0.745 98 E HN 0.332 nan 8.360 nan 0.000 0.458 99 E N 0.071 120.296 120.200 0.043 0.000 2.072 99 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 99 E C 1.820 178.393 176.600 -0.046 0.000 0.985 99 E CA 0.980 57.354 56.400 -0.043 0.000 0.801 99 E CB -0.299 29.317 29.700 -0.140 0.000 0.750 99 E HN 0.238 nan 8.360 nan 0.000 0.452 100 Y N 0.366 120.662 120.300 -0.006 0.000 2.145 100 Y HA -0.123 4.427 4.550 -0.001 0.000 0.286 100 Y C 2.215 178.062 175.900 -0.088 0.000 1.145 100 Y CA 1.312 59.373 58.100 -0.065 0.000 1.148 100 Y CB -0.496 37.899 38.460 -0.110 0.000 0.981 100 Y HN 0.056 nan 8.280 nan 0.000 0.507 101 L N -0.055 121.174 121.223 0.009 0.000 2.141 101 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 101 L C 2.499 179.383 176.870 0.022 0.000 1.094 101 L CA 1.478 56.288 54.840 -0.050 0.000 0.763 101 L CB -0.495 41.447 42.059 -0.194 0.000 0.908 101 L HN 0.176 nan 8.230 nan 0.000 0.437 102 K N -0.260 120.163 120.400 0.037 0.000 2.057 102 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 102 K C 2.186 178.827 176.600 0.069 0.000 1.049 102 K CA 1.264 57.582 56.287 0.051 0.000 0.931 102 K CB 0.097 32.626 32.500 0.048 0.000 0.714 102 K HN 0.253 nan 8.250 nan 0.000 0.440 103 Q N 0.480 120.330 119.800 0.083 0.000 2.083 103 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 103 Q C 2.223 178.298 176.000 0.126 0.000 0.969 103 Q CA 0.874 56.746 55.803 0.115 0.000 0.838 103 Q CB -0.115 28.706 28.738 0.138 0.000 0.900 103 Q HN 0.383 nan 8.270 nan 0.000 0.436 104 I N 1.013 121.655 120.570 0.119 0.000 2.163 104 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 104 I C 2.327 178.513 176.117 0.116 0.000 1.085 104 I CA 1.359 62.739 61.300 0.134 0.000 1.347 104 I CB -1.499 36.599 38.000 0.163 0.000 1.044 104 I HN 0.044 nan 8.210 nan 0.000 0.408 105 A N -0.018 122.856 122.820 0.089 0.000 1.940 105 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 105 A C 2.629 180.255 177.584 0.071 0.000 1.176 105 A CA 2.239 54.319 52.037 0.072 0.000 0.631 105 A CB -0.850 18.183 19.000 0.056 0.000 0.814 105 A HN 0.436 nan 8.150 nan 0.000 0.446 106 S N -0.381 115.365 115.700 0.078 0.000 2.368 106 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 106 S C 1.877 176.524 174.600 0.078 0.000 1.030 106 S CA 1.439 59.685 58.200 0.076 0.000 0.999 106 S CB -0.545 62.709 63.200 0.089 0.000 0.844 106 S HN 0.504 nan 8.310 nan 0.000 0.459 107 I N 1.790 122.418 120.570 0.096 0.000 2.315 107 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 107 I C 2.104 178.240 176.117 0.032 0.000 1.117 107 I CA 0.939 62.285 61.300 0.076 0.000 1.404 107 I CB -0.554 37.507 38.000 0.102 0.000 1.071 107 I HN 0.268 nan 8.210 nan 0.000 0.419 108 N N 1.012 119.749 118.700 0.063 0.000 2.223 108 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 108 N C 1.806 177.344 175.510 0.047 0.000 1.016 108 N CA 1.191 54.288 53.050 0.079 0.000 0.863 108 N CB -0.191 38.361 38.487 0.109 0.000 0.983 108 N HN 0.251 nan 8.380 nan 0.000 0.429 109 I N 0.330 120.921 120.570 0.036 0.000 2.226 109 I HA -0.158 4.011 4.170 -0.000 0.000 0.245 109 I C 2.116 178.229 176.117 -0.007 0.000 1.100 109 I CA 0.807 62.118 61.300 0.019 0.000 1.374 109 I CB -1.244 36.770 38.000 0.023 0.000 1.057 109 I HN -0.078 nan 8.210 nan 0.000 0.413 110 V N 1.462 121.368 119.914 -0.014 0.000 2.307 110 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 110 V C 2.550 178.590 176.094 -0.090 0.000 1.045 110 V CA 1.629 63.902 62.300 -0.046 0.000 1.024 110 V CB -0.450 31.361 31.823 -0.020 0.000 0.651 110 V HN 0.257 nan 8.190 nan 0.000 0.449 111 I N -0.130 120.371 120.570 -0.114 0.000 2.163 111 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 111 I C 2.754 178.798 176.117 -0.121 0.000 1.085 111 I CA 1.997 63.175 61.300 -0.203 0.000 1.347 111 I CB -0.481 37.263 38.000 -0.427 0.000 1.044 111 I HN 0.219 nan 8.210 nan 0.000 0.408 112 R N 1.131 121.612 120.500 -0.031 0.000 2.075 112 R HA -0.164 4.175 4.340 -0.000 0.000 0.232 112 R C 2.586 178.876 176.300 -0.017 0.000 1.126 112 R CA 1.961 58.072 56.100 0.020 0.000 0.963 112 R CB -0.123 30.206 30.300 0.048 0.000 0.858 112 R HN 0.481 nan 8.270 nan 0.000 0.435 113 S N 0.312 115.987 115.700 -0.042 0.000 2.371 113 S HA -0.085 4.384 4.470 -0.000 0.000 0.224 113 S C 2.098 176.641 174.600 -0.094 0.000 1.029 113 S CA 0.825 58.989 58.200 -0.059 0.000 0.978 113 S CB -0.452 62.708 63.200 -0.067 0.000 0.833 113 S HN 0.320 nan 8.310 nan 0.000 0.466 114 L N 2.013 123.153 121.223 -0.137 0.000 2.093 114 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 114 L C 3.226 180.055 176.870 -0.068 0.000 1.085 114 L CA 1.645 56.374 54.840 -0.184 0.000 0.755 114 L CB -1.336 40.584 42.059 -0.232 0.000 0.904 114 L HN 0.591 nan 8.230 nan 0.000 0.435 115 T N -2.940 111.583 114.554 -0.053 0.000 2.788 115 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 115 T C 1.942 176.643 174.700 0.002 0.000 1.044 115 T CA 1.490 63.580 62.100 -0.017 0.000 1.139 115 T CB -0.516 68.343 68.868 -0.015 0.000 0.867 115 T HN 0.477 nan 8.240 nan 0.000 0.454 116 E N 2.150 122.347 120.200 -0.005 0.000 2.076 116 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 116 E C 2.130 178.735 176.600 0.008 0.000 0.979 116 E CA 1.243 57.645 56.400 0.002 0.000 0.807 116 E CB -0.546 29.152 29.700 -0.002 0.000 0.761 116 E HN 0.537 nan 8.360 nan 0.000 0.454 117 K N 0.317 120.716 120.400 -0.001 0.000 1.973 117 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 117 K C 0.137 176.782 176.600 0.076 0.000 1.045 117 K CA 1.833 58.132 56.287 0.020 0.000 0.937 117 K CB -0.210 32.276 32.500 -0.024 0.000 0.721 117 K HN 0.456 nan 8.250 nan 0.000 0.438 118 D N -0.777 119.704 120.400 0.134 0.000 2.337 118 D HA 0.420 5.059 4.640 -0.000 0.000 0.238 118 D C 0.344 176.755 176.300 0.185 0.000 1.331 118 D CA 0.348 54.458 54.000 0.183 0.000 0.967 118 D CB 0.676 41.633 40.800 0.261 0.000 1.382 118 D HN 0.259 nan 8.370 nan 0.000 0.549 119 K N 0.376 120.825 120.400 0.083 0.000 2.103 119 K HA -0.060 4.259 4.320 -0.000 0.000 0.204 119 K C 1.704 178.325 176.600 0.035 0.000 1.052 119 K CA 2.003 58.319 56.287 0.049 0.000 0.945 119 K CB -0.546 31.964 32.500 0.017 0.000 0.722 119 K HN 0.662 nan 8.250 nan 0.000 0.443 120 D N -0.016 120.397 120.400 0.022 0.000 2.162 120 D HA 0.080 4.720 4.640 -0.000 0.000 0.203 120 D C 1.979 178.259 176.300 -0.032 0.000 0.967 120 D CA 1.368 55.365 54.000 -0.004 0.000 0.840 120 D CB -0.466 40.330 40.800 -0.007 0.000 0.972 120 D HN 0.364 nan 8.370 nan 0.000 0.482 121 A N -0.305 122.481 122.820 -0.057 0.000 1.929 121 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 121 A C 1.084 178.474 177.584 -0.324 0.000 1.176 121 A CA 0.580 52.490 52.037 -0.211 0.000 0.628 121 A CB -0.789 18.028 19.000 -0.304 0.000 0.816 121 A HN 0.296 nan 8.150 nan 0.000 0.444 122 Y N -0.507 119.770 120.300 -0.039 0.000 2.746 122 Y HA 0.468 5.018 4.550 -0.000 0.000 0.312 122 Y C 1.957 177.809 175.900 -0.079 0.000 1.117 122 Y CA -0.227 57.838 58.100 -0.057 0.000 1.324 122 Y CB -0.332 38.092 38.460 -0.060 0.000 1.173 122 Y HN 0.312 nan 8.280 nan 0.000 0.529 123 A N 0.446 123.274 122.820 0.014 0.000 1.902 123 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 123 A C 2.087 179.619 177.584 -0.088 0.000 1.181 123 A CA 1.860 53.875 52.037 -0.038 0.000 0.623 123 A CB -0.280 18.702 19.000 -0.029 0.000 0.818 123 A HN 0.443 nan 8.150 nan 0.000 0.443 124 N N -0.352 118.343 118.700 -0.007 0.000 2.270 124 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 124 N C 1.603 177.101 175.510 -0.020 0.000 1.016 124 N CA 1.793 54.891 53.050 0.079 0.000 0.870 124 N CB -0.568 38.034 38.487 0.191 0.000 0.979 124 N HN 0.516 nan 8.380 nan 0.000 0.431 125 T N 1.512 116.036 114.554 -0.051 0.000 2.812 125 T HA 0.112 4.462 4.350 -0.000 0.000 0.264 125 T C 2.170 176.818 174.700 -0.088 0.000 1.042 125 T CA 0.438 62.481 62.100 -0.095 0.000 1.140 125 T CB 0.014 68.848 68.868 -0.056 0.000 0.870 125 T HN 0.134 nan 8.240 nan 0.000 0.445 126 I N 1.554 122.051 120.570 -0.122 0.000 2.252 126 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 126 I C 2.954 178.898 176.117 -0.288 0.000 1.102 126 I CA 1.008 62.191 61.300 -0.195 0.000 1.385 126 I CB -0.492 37.407 38.000 -0.167 0.000 1.064 126 I HN 0.182 nan 8.210 nan 0.000 0.414 127 A N 1.045 123.628 122.820 -0.395 0.000 1.883 127 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 127 A C 2.272 179.567 177.584 -0.481 0.000 1.186 127 A CA 1.880 53.533 52.037 -0.640 0.000 0.624 127 A CB -1.113 17.026 19.000 -1.434 0.000 0.822 127 A HN 0.511 nan 8.150 nan 0.000 0.444 128 F N 1.156 120.828 119.950 -0.464 0.000 2.134 128 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 128 F C 2.369 178.025 175.800 -0.240 0.000 1.097 128 F CA 1.295 59.081 58.000 -0.357 0.000 1.264 128 F CB -0.536 38.130 39.000 -0.556 0.000 1.001 128 F HN 0.229 nan 8.300 nan 0.000 0.479 129 A N 0.904 123.389 122.820 -0.558 0.000 1.933 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 129 A C 2.315 179.696 177.584 -0.339 0.000 1.175 129 A CA 1.591 53.324 52.037 -0.507 0.000 0.628 129 A CB -0.704 18.140 19.000 -0.259 0.000 0.814 129 A HN 0.514 nan 8.150 nan 0.000 0.444 130 R N -0.529 119.793 120.500 -0.298 0.000 2.115 130 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 130 R C 1.792 178.051 176.300 -0.069 0.000 1.111 130 R CA 1.186 57.171 56.100 -0.190 0.000 0.976 130 R CB -0.301 29.880 30.300 -0.199 0.000 0.870 130 R HN 0.433 nan 8.270 nan 0.000 0.445 131 I N -0.240 120.289 120.570 -0.068 0.000 2.202 131 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 131 I C 2.228 178.452 176.117 0.178 0.000 1.091 131 I CA 1.220 62.587 61.300 0.112 0.000 1.368 131 I CB -1.145 37.023 38.000 0.281 0.000 1.058 131 I HN 0.403 nan 8.210 nan 0.000 0.410 132 W N 2.490 123.661 121.300 -0.215 0.000 2.402 132 W HA -0.184 4.476 4.660 -0.000 0.000 0.286 132 W C 2.753 179.288 176.519 0.028 0.000 1.221 132 W CA 1.021 58.312 57.345 -0.090 0.000 1.257 132 W CB -0.065 29.135 29.460 -0.435 0.000 1.120 132 W HN 0.185 nan 8.180 nan 0.000 0.551 133 R N 0.260 120.774 120.500 0.024 0.000 2.096 133 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 133 R C 1.996 178.358 176.300 0.104 0.000 1.127 133 R CA 1.771 57.912 56.100 0.067 0.000 0.968 133 R CB -0.632 29.726 30.300 0.097 0.000 0.861 133 R HN 0.018 nan 8.270 nan 0.000 0.440 134 V N 0.366 120.332 119.914 0.087 0.000 2.270 134 V HA -0.255 3.864 4.120 -0.000 0.000 0.245 134 V C 2.023 177.955 176.094 -0.269 0.000 1.043 134 V CA 1.931 64.234 62.300 0.005 0.000 1.014 134 V CB -0.769 31.046 31.823 -0.013 0.000 0.645 134 V HN 0.394 nan 8.190 nan 0.000 0.447 135 Y N 0.848 120.956 120.300 -0.320 0.000 2.128 135 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 135 Y C 2.381 177.988 175.900 -0.489 0.000 1.154 135 Y CA 2.038 59.899 58.100 -0.399 0.000 1.149 135 Y CB -0.501 37.788 38.460 -0.285 0.000 0.976 135 Y HN 0.043 nan 8.280 nan 0.000 0.505 136 V N 0.314 119.856 119.914 -0.620 0.000 2.343 136 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 136 V C 2.508 178.297 176.094 -0.509 0.000 1.051 136 V CA 2.387 64.356 62.300 -0.553 0.000 1.036 136 V CB -0.961 30.666 31.823 -0.327 0.000 0.654 136 V HN 0.584 nan 8.190 nan 0.000 0.451 137 H N 0.762 119.535 119.070 -0.495 0.000 2.423 137 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 137 H C 2.477 177.469 175.328 -0.560 0.000 1.075 137 H CA 2.028 57.738 56.048 -0.564 0.000 1.342 137 H CB 0.052 29.351 29.762 -0.772 0.000 1.395 137 H HN 0.641 nan 8.280 nan 0.000 0.530 138 T N -0.688 113.502 114.554 -0.606 0.000 2.788 138 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 138 T C 2.329 176.717 174.700 -0.520 0.000 1.044 138 T CA 1.335 63.093 62.100 -0.570 0.000 1.139 138 T CB -0.757 67.687 68.868 -0.707 0.000 0.867 138 T HN 0.278 nan 8.240 nan 0.000 0.454 139 L N 0.782 121.599 121.223 -0.677 0.000 2.191 139 L HA 0.077 4.416 4.340 -0.000 0.000 0.212 139 L C 3.253 179.665 176.870 -0.764 0.000 1.103 139 L CA 1.131 55.595 54.840 -0.627 0.000 0.769 139 L CB -0.728 40.963 42.059 -0.613 0.000 0.908 139 L HN 0.423 nan 8.230 nan 0.000 0.438 140 A N -0.057 122.146 122.820 -1.027 0.000 1.878 140 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 140 A C 2.521 179.933 177.584 -0.286 0.000 1.192 140 A CA 1.049 52.641 52.037 -0.740 0.000 0.619 140 A CB -0.570 17.926 19.000 -0.840 0.000 0.837 140 A HN 0.299 nan 8.150 nan 0.000 0.446 141 A N 0.108 122.669 122.820 -0.433 0.000 1.969 141 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 141 A C 1.548 179.189 177.584 0.095 0.000 1.169 141 A CA 1.793 53.753 52.037 -0.128 0.000 0.635 141 A CB -0.479 18.459 19.000 -0.102 0.000 0.810 141 A HN 0.411 nan 8.150 nan 0.000 0.445 142 D N -0.457 119.962 120.400 0.031 0.000 2.312 142 D HA -0.026 4.614 4.640 -0.000 0.000 0.211 142 D C 1.812 178.097 176.300 -0.024 0.000 0.964 142 D CA 0.941 55.015 54.000 0.123 0.000 0.877 142 D CB 0.011 40.822 40.800 0.018 0.000 0.924 142 D HN 0.533 nan 8.370 nan 0.000 0.515 143 K N -0.686 119.684 120.400 -0.051 0.000 2.108 143 K HA 0.079 4.398 4.320 -0.000 0.000 0.204 143 K C 1.590 178.109 176.600 -0.134 0.000 1.036 143 K CA 0.577 56.808 56.287 -0.095 0.000 0.965 143 K CB 0.030 32.383 32.500 -0.245 0.000 0.804 143 K HN 0.051 nan 8.250 nan 0.000 0.454 144 F N 0.343 120.405 119.950 0.186 0.000 2.530 144 F HA 0.204 4.731 4.527 -0.000 0.000 0.292 144 F C 1.471 177.351 175.800 0.134 0.000 1.109 144 F CA 0.555 58.685 58.000 0.217 0.000 1.450 144 F CB 0.194 39.515 39.000 0.534 0.000 1.114 144 F HN 0.268 nan 8.300 nan 0.000 0.560 145 G N 0.370 109.355 108.800 0.307 0.000 2.481 145 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.230 145 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.230 145 G C -2.463 172.630 174.900 0.323 0.000 1.210 145 G CA -0.630 44.616 45.100 0.244 0.000 0.936 145 G HN 0.072 nan 8.290 nan 0.000 0.583 149 F N 2.580 122.439 119.950 -0.152 0.000 2.550 149 F HA 0.391 4.917 4.527 -0.000 0.000 0.348 149 F C -2.462 173.208 175.800 -0.217 0.000 1.219 149 F CA -2.965 54.853 58.000 -0.303 0.000 1.203 149 F CB 0.595 39.273 39.000 -0.536 0.000 1.436 149 F HN 0.004 nan 8.300 nan 0.000 0.541 150 P HA 0.097 nan 4.420 nan 0.000 0.260 150 P C -0.428 176.799 177.300 -0.122 0.000 1.172 150 P CA 0.299 63.395 63.100 -0.007 0.000 0.760 150 P CB 0.525 32.245 31.700 0.034 0.000 0.773 151 A N 3.582 126.284 122.820 -0.197 0.000 2.371 151 A HA 0.252 4.572 4.320 -0.000 0.000 0.257 151 A C 0.619 178.076 177.584 -0.212 0.000 1.089 151 A CA -0.283 51.553 52.037 -0.336 0.000 0.794 151 A CB -0.155 18.636 19.000 -0.348 0.000 1.029 151 A HN 0.701 nan 8.150 nan 0.000 0.488 152 Y N -0.261 119.956 120.300 -0.139 0.000 2.490 152 Y HA 0.191 4.740 4.550 -0.001 0.000 0.285 152 Y C 1.499 177.353 175.900 -0.076 0.000 1.117 152 Y CA 0.791 58.835 58.100 -0.092 0.000 1.262 152 Y CB -0.583 37.823 38.460 -0.091 0.000 1.043 152 Y HN 0.659 nan 8.280 nan 0.000 0.553 153 E N 2.079 122.135 120.200 -0.240 0.000 2.058 153 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 153 E C 0.582 177.151 176.600 -0.052 0.000 0.997 153 E CA 1.838 58.176 56.400 -0.102 0.000 0.801 153 E CB -0.104 29.471 29.700 -0.207 0.000 0.746 153 E HN 0.751 nan 8.360 nan 0.000 0.450 154 I N -3.589 116.932 120.570 -0.082 0.000 2.892 154 I HA 0.394 4.563 4.170 -0.000 0.000 0.306 154 I C -0.581 175.515 176.117 -0.034 0.000 1.078 154 I CA -1.491 59.781 61.300 -0.048 0.000 1.032 154 I CB 2.105 40.073 38.000 -0.055 0.000 1.229 154 I HN -0.388 nan 8.210 nan 0.000 0.435 155 V N 2.995 122.899 119.914 -0.016 0.000 2.338 155 V HA 0.192 4.311 4.120 -0.000 0.000 0.255 155 V C 0.191 176.280 176.094 -0.008 0.000 1.082 155 V CA -0.297 62.000 62.300 -0.006 0.000 0.951 155 V CB -0.517 31.308 31.823 0.003 0.000 1.102 155 V HN 0.695 nan 8.190 nan 0.000 0.489 156 E N 2.974 123.167 120.200 -0.012 0.000 2.324 156 E HA 0.312 4.661 4.350 -0.000 0.000 0.271 156 E C 1.183 177.789 176.600 0.010 0.000 1.028 156 E CA 0.245 56.641 56.400 -0.007 0.000 0.890 156 E CB 1.394 31.087 29.700 -0.013 0.000 1.004 156 E HN 0.722 nan 8.360 nan 0.000 0.431 157 A N 4.386 127.213 122.820 0.013 0.000 1.902 157 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 157 A C 1.080 178.684 177.584 0.033 0.000 1.181 157 A CA 1.273 53.322 52.037 0.021 0.000 0.623 157 A CB -0.013 18.997 19.000 0.018 0.000 0.818 157 A HN 0.547 nan 8.150 nan 0.000 0.443 158 N N -0.376 118.347 118.700 0.038 0.000 2.640 158 N HA 0.374 5.113 4.740 -0.000 0.000 0.262 158 N C -3.326 172.223 175.510 0.065 0.000 1.174 158 N CA -1.851 51.235 53.050 0.060 0.000 0.791 158 N CB 0.948 39.474 38.487 0.065 0.000 1.279 158 N HN -0.099 nan 8.380 nan 0.000 0.535 159 P HA 0.150 nan 4.420 nan 0.000 0.263 159 P C -2.531 174.823 177.300 0.091 0.000 1.195 159 P CA -0.572 62.556 63.100 0.046 0.000 0.762 159 P CB 0.097 31.812 31.700 0.024 0.000 0.799 160 P HA 0.086 nan 4.420 nan 0.000 0.274 160 P C -0.762 176.657 177.300 0.199 0.000 1.231 160 P CA -0.249 62.941 63.100 0.150 0.000 0.790 160 P CB 0.471 32.220 31.700 0.083 0.000 0.951 161 Y N 1.041 121.360 120.300 0.033 0.000 2.526 161 Y HA 0.122 4.672 4.550 -0.001 0.000 0.330 161 Y C 1.382 177.300 175.900 0.029 0.000 1.156 161 Y CA 0.876 59.002 58.100 0.043 0.000 1.419 161 Y CB 0.341 38.812 38.460 0.020 0.000 1.250 161 Y HN 0.154 nan 8.280 nan 0.000 0.540 162 K N 1.783 122.270 120.400 0.144 0.000 2.203 162 K HA 0.453 4.772 4.320 -0.000 0.000 0.251 162 K C -0.241 176.397 176.600 0.062 0.000 0.944 162 K CA -0.950 55.382 56.287 0.075 0.000 0.829 162 K CB 1.535 34.059 32.500 0.039 0.000 1.125 162 K HN 0.699 nan 8.250 nan 0.000 0.430 163 S N 1.522 117.217 115.700 -0.008 0.000 2.584 163 S HA 0.079 4.549 4.470 -0.000 0.000 0.270 163 S C 1.315 175.838 174.600 -0.129 0.000 1.346 163 S CA -0.510 57.644 58.200 -0.077 0.000 1.018 163 S CB 0.370 63.465 63.200 -0.175 0.000 0.899 163 S HN 0.587 nan 8.310 nan 0.000 0.542 164 L N 0.963 122.098 121.223 -0.147 0.000 2.191 164 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 164 L C 2.753 179.381 176.870 -0.403 0.000 1.103 164 L CA 1.386 56.201 54.840 -0.043 0.000 0.769 164 L CB -0.497 41.725 42.059 0.270 0.000 0.908 164 L HN 0.872 nan 8.230 nan 0.000 0.438 165 K N 0.340 120.078 120.400 -1.102 0.000 2.002 165 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 165 K C 1.566 177.937 176.600 -0.381 0.000 1.048 165 K CA 1.890 57.467 56.287 -1.183 0.000 0.930 165 K CB 0.029 31.881 32.500 -1.081 0.000 0.714 165 K HN 0.193 nan 8.250 nan 0.000 0.438 166 D N 0.800 121.038 120.400 -0.270 0.000 2.144 166 D HA -0.113 4.526 4.640 -0.000 0.000 0.200 166 D C 1.959 178.183 176.300 -0.127 0.000 0.978 166 D CA 0.960 54.876 54.000 -0.140 0.000 0.833 166 D CB -0.097 40.637 40.800 -0.109 0.000 0.961 166 D HN 0.295 nan 8.370 nan 0.000 0.470 167 I N -0.228 120.255 120.570 -0.145 0.000 2.179 167 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 167 I C 2.037 177.747 176.117 -0.680 0.000 1.088 167 I CA 1.043 62.182 61.300 -0.269 0.000 1.357 167 I CB -0.199 37.693 38.000 -0.179 0.000 1.051 167 I HN 0.000 nan 8.210 nan 0.000 0.409 168 Y N 1.054 121.069 120.300 -0.476 0.000 2.263 168 Y HA -0.217 4.333 4.550 -0.000 0.000 0.292 168 Y C 2.257 178.100 175.900 -0.094 0.000 1.130 168 Y CA 1.303 59.210 58.100 -0.321 0.000 1.179 168 Y CB -0.357 38.190 38.460 0.145 0.000 0.998 168 Y HN 0.191 nan 8.280 nan 0.000 0.532 169 D N -0.234 120.262 120.400 0.160 0.000 2.178 169 D HA -0.178 4.461 4.640 -0.000 0.000 0.201 169 D C 1.962 178.345 176.300 0.139 0.000 0.980 169 D CA 1.203 55.349 54.000 0.243 0.000 0.842 169 D CB -0.187 40.692 40.800 0.132 0.000 0.948 169 D HN 0.480 nan 8.370 nan 0.000 0.472 170 E N -0.776 119.412 120.200 -0.020 0.000 2.107 170 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 170 E C 1.566 178.211 176.600 0.074 0.000 0.982 170 E CA 0.476 56.860 56.400 -0.026 0.000 0.809 170 E CB 0.044 29.669 29.700 -0.124 0.000 0.756 170 E HN 0.190 nan 8.360 nan 0.000 0.459 171 Y N 0.146 120.399 120.300 -0.079 0.000 2.053 171 Y HA -0.255 4.294 4.550 -0.001 0.000 0.277 171 Y C 2.132 177.936 175.900 -0.161 0.000 1.159 171 Y CA 1.325 59.289 58.100 -0.225 0.000 1.125 171 Y CB -1.209 36.893 38.460 -0.596 0.000 0.969 171 Y HN 0.130 nan 8.280 nan 0.000 0.492 172 F N -0.287 119.800 119.950 0.229 0.000 2.134 172 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 172 F C 2.618 178.485 175.800 0.111 0.000 1.097 172 F CA 1.698 59.789 58.000 0.151 0.000 1.264 172 F CB -0.943 38.145 39.000 0.148 0.000 1.001 172 F HN -0.080 nan 8.300 nan 0.000 0.479 173 R N 0.617 121.280 120.500 0.273 0.000 2.081 173 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 173 R C 2.104 178.475 176.300 0.119 0.000 1.131 173 R CA 1.679 57.874 56.100 0.160 0.000 0.960 173 R CB -0.221 30.143 30.300 0.108 0.000 0.856 173 R HN 0.162 nan 8.270 nan 0.000 0.436 174 E N 0.676 120.944 120.200 0.114 0.000 2.072 174 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 174 E C 2.146 178.799 176.600 0.088 0.000 0.982 174 E CA 1.003 57.459 56.400 0.094 0.000 0.803 174 E CB -0.115 29.649 29.700 0.107 0.000 0.755 174 E HN 0.428 nan 8.360 nan 0.000 0.453 175 L N 0.957 122.248 121.223 0.114 0.000 2.056 175 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 175 L C 2.637 179.580 176.870 0.123 0.000 1.078 175 L CA 1.713 56.623 54.840 0.115 0.000 0.749 175 L CB -1.063 41.066 42.059 0.115 0.000 0.901 175 L HN 0.163 nan 8.230 nan 0.000 0.433 176 D N -0.003 120.477 120.400 0.133 0.000 2.097 176 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 176 D C 2.218 178.569 176.300 0.084 0.000 0.989 176 D CA 1.418 55.487 54.000 0.114 0.000 0.827 176 D CB -0.352 40.518 40.800 0.116 0.000 0.966 176 D HN 0.422 nan 8.370 nan 0.000 0.456 177 A N 0.209 123.068 122.820 0.066 0.000 1.969 177 A HA 0.371 4.690 4.320 -0.000 0.000 0.218 177 A C 2.694 180.276 177.584 -0.004 0.000 1.169 177 A CA 2.209 54.267 52.037 0.033 0.000 0.635 177 A CB -0.503 18.515 19.000 0.030 0.000 0.810 177 A HN 0.876 nan 8.150 nan 0.000 0.445 178 A N -0.095 122.718 122.820 -0.012 0.000 1.968 178 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 178 A C 2.041 179.586 177.584 -0.065 0.000 1.169 178 A CA 1.268 53.240 52.037 -0.109 0.000 0.638 178 A CB -0.518 18.434 19.000 -0.080 0.000 0.812 178 A HN 0.479 nan 8.150 nan 0.000 0.446 179 I N 0.262 120.908 120.570 0.127 0.000 2.315 179 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 179 I C 1.529 177.784 176.117 0.231 0.000 1.117 179 I CA 1.026 62.491 61.300 0.274 0.000 1.404 179 I CB -0.329 37.793 38.000 0.204 0.000 1.071 179 I HN 0.272 nan 8.210 nan 0.000 0.419 180 N N 0.909 119.678 118.700 0.114 0.000 2.463 180 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 180 N C 1.810 177.352 175.510 0.052 0.000 1.078 180 N CA 0.979 54.081 53.050 0.087 0.000 0.902 180 N CB -0.246 38.275 38.487 0.057 0.000 0.970 180 N HN 0.360 nan 8.380 nan 0.000 0.451 181 G N 0.254 109.041 108.800 -0.022 0.000 2.403 181 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.216 181 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.216 181 G C 0.293 175.143 174.900 -0.084 0.000 1.154 181 G CA -0.128 44.908 45.100 -0.107 0.000 0.784 181 G HN 0.108 nan 8.290 nan 0.000 0.538 182 F N 0.951 120.913 119.950 0.021 0.000 2.629 182 F HA 0.259 4.785 4.527 -0.001 0.000 0.377 182 F C 0.617 176.422 175.800 0.008 0.000 1.101 182 F CA 0.003 58.013 58.000 0.017 0.000 1.301 182 F CB 0.414 39.435 39.000 0.036 0.000 1.062 182 F HN 0.027 nan 8.300 nan 0.000 0.583 183 N N 1.586 120.403 118.700 0.196 0.000 2.425 183 N HA 0.205 4.945 4.740 -0.000 0.000 0.289 183 N C -0.255 175.299 175.510 0.073 0.000 1.074 183 N CA -0.601 52.509 53.050 0.100 0.000 0.905 183 N CB 1.281 39.798 38.487 0.050 0.000 1.586 183 N HN 0.398 nan 8.380 nan 0.000 0.490 184 D N 0.433 120.861 120.400 0.047 0.000 2.263 184 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 184 D C 1.059 177.363 176.300 0.007 0.000 0.971 184 D CA 1.198 55.212 54.000 0.022 0.000 0.867 184 D CB 0.328 41.135 40.800 0.010 0.000 0.929 184 D HN 0.464 nan 8.370 nan 0.000 0.492 185 S N -0.031 115.671 115.700 0.003 0.000 2.436 185 S HA 0.127 4.596 4.470 -0.000 0.000 0.228 185 S C 1.134 175.716 174.600 -0.030 0.000 1.014 185 S CA 0.257 58.449 58.200 -0.013 0.000 0.950 185 S CB 0.010 63.204 63.200 -0.011 0.000 0.784 185 S HN 0.356 nan 8.310 nan 0.000 0.504 186 A N 1.806 124.611 122.820 -0.025 0.000 2.327 186 A HA 0.356 4.676 4.320 -0.000 0.000 0.255 186 A C 0.469 178.009 177.584 -0.073 0.000 1.099 186 A CA -0.419 51.583 52.037 -0.059 0.000 0.801 186 A CB 0.188 19.166 19.000 -0.036 0.000 1.062 186 A HN 0.201 nan 8.150 nan 0.000 0.496 187 Q N 0.019 119.734 119.800 -0.141 0.000 2.432 187 Q HA 0.218 4.557 4.340 -0.000 0.000 0.264 187 Q C -2.176 173.789 176.000 -0.058 0.000 1.035 187 Q CA -1.224 54.501 55.803 -0.131 0.000 0.908 187 Q CB -0.448 28.141 28.738 -0.248 0.000 1.280 187 Q HN 0.427 nan 8.270 nan 0.000 0.455 188 P HA 0.046 nan 4.420 nan 0.000 0.271 188 P C 0.859 178.129 177.300 -0.051 0.000 1.233 188 P CA -0.069 63.023 63.100 -0.012 0.000 0.789 188 P CB 0.479 32.183 31.700 0.008 0.000 0.951 189 I N -0.804 119.704 120.570 -0.104 0.000 2.113 189 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 189 I C 0.724 176.478 176.117 -0.605 0.000 1.064 189 I CA 1.930 63.005 61.300 -0.374 0.000 1.320 189 I CB -0.411 37.277 38.000 -0.520 0.000 1.028 189 I HN 0.230 nan 8.210 nan 0.000 0.406 190 F N -0.786 119.118 119.950 -0.076 0.000 2.579 190 F HA 0.215 4.741 4.527 -0.001 0.000 0.324 190 F C 1.426 177.216 175.800 -0.018 0.000 1.058 190 F CA -0.621 57.347 58.000 -0.053 0.000 0.944 190 F CB 1.277 40.218 39.000 -0.098 0.000 1.245 190 F HN -0.201 nan 8.300 nan 0.000 0.477 191 S N -1.152 114.668 115.700 0.200 0.000 2.402 191 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 191 S C 0.191 174.840 174.600 0.083 0.000 1.021 191 S CA 1.113 59.379 58.200 0.110 0.000 0.974 191 S CB -0.284 62.973 63.200 0.095 0.000 0.800 191 S HN 0.643 nan 8.310 nan 0.000 0.484 192 D N -0.067 120.386 120.400 0.088 0.000 2.375 192 D HA 0.705 5.345 4.640 -0.000 0.000 0.247 192 D C 0.709 177.035 176.300 0.043 0.000 1.061 192 D CA -0.079 53.945 54.000 0.039 0.000 0.834 192 D CB 1.691 42.491 40.800 -0.001 0.000 1.247 192 D HN 0.053 nan 8.370 nan 0.000 0.489 193 A N 2.957 125.797 122.820 0.033 0.000 1.972 193 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 193 A C 1.995 179.574 177.584 -0.009 0.000 1.169 193 A CA 1.742 53.801 52.037 0.037 0.000 0.635 193 A CB -0.952 18.064 19.000 0.027 0.000 0.810 193 A HN 0.662 nan 8.150 nan 0.000 0.446 194 G N -0.081 108.694 108.800 -0.041 0.000 2.470 194 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 194 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 194 G C 1.408 176.220 174.900 -0.146 0.000 1.121 194 G CA 1.020 46.075 45.100 -0.075 0.000 0.766 194 G HN 0.531 nan 8.290 nan 0.000 0.553 195 I N 0.549 120.986 120.570 -0.221 0.000 2.252 195 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 195 I C 0.966 176.712 176.117 -0.618 0.000 1.102 195 I CA 0.478 61.498 61.300 -0.466 0.000 1.385 195 I CB -0.151 37.457 38.000 -0.653 0.000 1.064 195 I HN 0.014 nan 8.210 nan 0.000 0.414 196 D N 1.831 121.976 120.400 -0.425 0.000 2.398 196 D HA 0.037 4.676 4.640 -0.000 0.000 0.250 196 D C 1.093 177.322 176.300 -0.119 0.000 1.287 196 D CA 0.287 54.181 54.000 -0.175 0.000 0.992 196 D CB 0.417 41.341 40.800 0.206 0.000 1.071 196 D HN 0.153 nan 8.370 nan 0.000 0.514 197 L N 3.442 124.560 121.223 -0.175 0.000 2.362 197 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 197 L C 1.954 178.728 176.870 -0.159 0.000 1.134 197 L CA 0.590 55.343 54.840 -0.144 0.000 0.807 197 L CB -0.187 41.791 42.059 -0.136 0.000 0.927 197 L HN 0.515 nan 8.230 nan 0.000 0.447 198 I N -2.161 118.276 120.570 -0.222 0.000 2.499 198 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 198 I C 1.233 176.978 176.117 -0.620 0.000 1.085 198 I CA 1.049 62.027 61.300 -0.536 0.000 1.422 198 I CB 0.083 37.561 38.000 -0.869 0.000 1.165 198 I HN 0.082 nan 8.210 nan 0.000 0.440 199 Y N 0.608 120.769 120.300 -0.231 0.000 2.588 199 Y HA 0.300 4.850 4.550 -0.001 0.000 0.247 199 Y C 1.168 177.029 175.900 -0.065 0.000 1.157 199 Y CA -0.241 57.704 58.100 -0.257 0.000 1.215 199 Y CB -0.254 37.844 38.460 -0.604 0.000 1.245 199 Y HN 0.099 nan 8.280 nan 0.000 0.534 200 K N 1.400 121.872 120.400 0.120 0.000 3.257 200 K HA -0.325 3.994 4.320 -0.000 0.000 0.270 200 K C 0.453 177.130 176.600 0.127 0.000 0.984 200 K CA 1.045 57.385 56.287 0.089 0.000 0.739 200 K CB -2.846 29.675 32.500 0.035 0.000 1.351 200 K HN 0.588 nan 8.250 nan 0.000 0.463 201 N N -1.469 117.362 118.700 0.219 0.000 2.936 201 N HA -0.131 4.609 4.740 -0.000 0.000 0.236 201 N C -0.342 175.256 175.510 0.147 0.000 0.930 201 N CA 1.454 54.610 53.050 0.177 0.000 0.966 201 N CB -1.007 37.544 38.487 0.107 0.000 1.090 201 N HN 0.989 nan 8.380 nan 0.000 0.592 202 D N 1.263 121.749 120.400 0.144 0.000 2.348 202 D HA 0.184 4.823 4.640 -0.000 0.000 0.259 202 D C 1.390 177.699 176.300 0.015 0.000 1.296 202 D CA 0.028 54.037 54.000 0.016 0.000 0.931 202 D CB 0.723 41.474 40.800 -0.082 0.000 1.067 202 D HN -0.028 nan 8.370 nan 0.000 0.503 203 V N 3.659 123.526 119.914 -0.077 0.000 2.343 203 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 203 V C 2.549 178.422 176.094 -0.368 0.000 1.051 203 V CA 2.184 64.291 62.300 -0.321 0.000 1.036 203 V CB -0.558 31.002 31.823 -0.438 0.000 0.654 203 V HN 0.686 nan 8.190 nan 0.000 0.451 204 S N -0.006 115.536 115.700 -0.263 0.000 2.382 204 S HA -0.258 4.211 4.470 -0.000 0.000 0.228 204 S C 1.922 176.348 174.600 -0.290 0.000 1.027 204 S CA 1.537 59.597 58.200 -0.233 0.000 0.991 204 S CB -0.444 62.650 63.200 -0.177 0.000 0.823 204 S HN 0.629 nan 8.310 nan 0.000 0.469 205 K N -0.172 119.959 120.400 -0.448 0.000 2.217 205 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 205 K C 1.724 177.789 176.600 -0.893 0.000 1.051 205 K CA 1.177 56.949 56.287 -0.859 0.000 0.952 205 K CB -0.228 31.439 32.500 -1.387 0.000 0.736 205 K HN 0.517 nan 8.250 nan 0.000 0.453 206 W N 1.701 122.776 121.300 -0.374 0.000 2.436 206 W HA -0.055 4.604 4.660 -0.001 0.000 0.284 206 W C 1.960 178.553 176.519 0.124 0.000 1.225 206 W CA 0.665 58.050 57.345 0.067 0.000 1.271 206 W CB 0.206 29.770 29.460 0.172 0.000 1.114 206 W HN -0.033 nan 8.180 nan 0.000 0.559 207 K N 0.112 120.587 120.400 0.124 0.000 2.057 207 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 207 K C 1.972 178.613 176.600 0.068 0.000 1.050 207 K CA 1.143 57.509 56.287 0.132 0.000 0.935 207 K CB -0.255 32.254 32.500 0.015 0.000 0.715 207 K HN 0.117 nan 8.250 nan 0.000 0.439 208 R N -0.016 120.455 120.500 -0.049 0.000 2.081 208 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 208 R C 2.245 178.494 176.300 -0.085 0.000 1.131 208 R CA 1.574 57.611 56.100 -0.105 0.000 0.960 208 R CB -0.422 29.763 30.300 -0.191 0.000 0.856 208 R HN 0.176 nan 8.270 nan 0.000 0.436 209 F N 1.509 121.378 119.950 -0.136 0.000 2.134 209 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 209 F C 2.263 178.077 175.800 0.023 0.000 1.097 209 F CA 1.345 59.301 58.000 -0.073 0.000 1.264 209 F CB -0.372 38.707 39.000 0.132 0.000 1.001 209 F HN -0.019 nan 8.300 nan 0.000 0.479 210 A N 0.142 123.056 122.820 0.156 0.000 1.902 210 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 210 A C 2.025 179.590 177.584 -0.032 0.000 1.181 210 A CA 2.020 54.108 52.037 0.085 0.000 0.623 210 A CB -1.121 18.050 19.000 0.284 0.000 0.818 210 A HN 0.527 nan 8.150 nan 0.000 0.443 211 N N -0.195 118.487 118.700 -0.030 0.000 2.270 211 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 211 N C 1.809 177.245 175.510 -0.123 0.000 1.016 211 N CA 1.520 54.547 53.050 -0.039 0.000 0.870 211 N CB -0.164 38.306 38.487 -0.030 0.000 0.979 211 N HN 0.355 nan 8.380 nan 0.000 0.431 212 S N 0.083 115.602 115.700 -0.301 0.000 2.383 212 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 212 S C 1.704 176.135 174.600 -0.282 0.000 1.026 212 S CA 0.419 58.313 58.200 -0.509 0.000 0.981 212 S CB -0.231 62.268 63.200 -1.168 0.000 0.818 212 S HN 0.270 nan 8.310 nan 0.000 0.472 213 L N 1.966 123.027 121.223 -0.271 0.000 2.093 213 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 213 L C 2.389 179.266 176.870 0.011 0.000 1.085 213 L CA 1.507 56.310 54.840 -0.062 0.000 0.755 213 L CB -0.411 41.483 42.059 -0.275 0.000 0.904 213 L HN 0.134 nan 8.230 nan 0.000 0.435 214 R N -0.864 119.657 120.500 0.036 0.000 2.081 214 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 214 R C 2.238 178.692 176.300 0.257 0.000 1.131 214 R CA 1.877 58.099 56.100 0.205 0.000 0.960 214 R CB -0.506 29.921 30.300 0.211 0.000 0.856 214 R HN 0.355 nan 8.270 nan 0.000 0.436 215 L N 1.362 122.665 121.223 0.134 0.000 2.093 215 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 215 L C 2.560 179.523 176.870 0.155 0.000 1.085 215 L CA 1.712 56.624 54.840 0.120 0.000 0.755 215 L CB -0.550 41.536 42.059 0.045 0.000 0.904 215 L HN 0.097 nan 8.230 nan 0.000 0.435 216 R N -0.569 120.044 120.500 0.188 0.000 2.073 216 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 216 R C 2.179 178.547 176.300 0.113 0.000 1.134 216 R CA 1.944 58.136 56.100 0.154 0.000 0.952 216 R CB -0.405 30.002 30.300 0.178 0.000 0.850 216 R HN 0.455 nan 8.270 nan 0.000 0.433 217 L N 0.277 121.592 121.223 0.154 0.000 2.291 217 L HA 0.017 4.356 4.340 -0.000 0.000 0.214 217 L C 2.595 179.769 176.870 0.507 0.000 1.120 217 L CA 0.746 55.734 54.840 0.247 0.000 0.799 217 L CB -0.335 41.705 42.059 -0.032 0.000 0.925 217 L HN 0.312 nan 8.230 nan 0.000 0.446 218 A N -0.116 123.003 122.820 0.499 0.000 1.872 218 A HA -0.082 4.237 4.320 -0.000 0.000 0.214 218 A C 2.247 179.949 177.584 0.197 0.000 1.187 218 A CA 1.202 53.469 52.037 0.384 0.000 0.614 218 A CB -0.629 18.500 19.000 0.214 0.000 0.826 218 A HN 0.152 nan 8.150 nan 0.000 0.442 219 V N 0.145 120.131 119.914 0.119 0.000 2.759 219 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 219 V C 2.511 178.594 176.094 -0.018 0.000 1.080 219 V CA 2.024 64.343 62.300 0.031 0.000 1.101 219 V CB -0.926 30.894 31.823 -0.005 0.000 0.698 219 V HN 0.603 nan 8.190 nan 0.000 0.477 220 R N 0.472 120.950 120.500 -0.037 0.000 2.193 220 R HA -0.043 4.296 4.340 -0.000 0.000 0.229 220 R C 1.526 177.723 176.300 -0.171 0.000 1.110 220 R CA 1.390 57.353 56.100 -0.228 0.000 0.988 220 R CB -0.284 29.809 30.300 -0.344 0.000 0.871 220 R HN 0.529 nan 8.270 nan 0.000 0.458 221 L N 0.434 121.639 121.223 -0.030 0.000 2.741 221 L HA 0.179 4.519 4.340 -0.000 0.000 0.237 221 L C 1.399 178.289 176.870 0.034 0.000 1.178 221 L CA 0.302 55.122 54.840 -0.033 0.000 0.973 221 L CB 0.049 42.143 42.059 0.058 0.000 1.255 221 L HN 0.260 nan 8.230 nan 0.000 0.498 222 T N -3.395 111.204 114.554 0.075 0.000 2.833 222 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 222 T C 1.505 176.327 174.700 0.204 0.000 1.054 222 T CA 1.091 63.313 62.100 0.204 0.000 1.135 222 T CB 0.041 68.924 68.868 0.026 0.000 0.869 222 T HN 0.272 nan 8.240 nan 0.000 0.466 223 E N 0.285 120.539 120.200 0.090 0.000 2.162 223 E HA 0.187 4.537 4.350 -0.000 0.000 0.193 223 E C 2.414 178.993 176.600 -0.035 0.000 0.953 223 E CA 0.448 56.890 56.400 0.070 0.000 0.849 223 E CB -0.670 29.075 29.700 0.074 0.000 0.810 223 E HN 0.412 nan 8.360 nan 0.000 0.470 224 V N 1.019 120.836 119.914 -0.163 0.000 2.649 224 V HA -0.035 4.085 4.120 -0.000 0.000 0.248 224 V C -0.198 175.770 176.094 -0.211 0.000 1.054 224 V CA 1.301 63.398 62.300 -0.337 0.000 1.073 224 V CB 0.293 31.596 31.823 -0.866 0.000 0.699 224 V HN 0.034 nan 8.190 nan 0.000 0.463 225 D N -1.587 118.741 120.400 -0.120 0.000 2.351 225 D HA 0.222 4.862 4.640 -0.000 0.000 0.235 225 D C 0.614 176.920 176.300 0.011 0.000 1.331 225 D CA -0.239 53.749 54.000 -0.020 0.000 0.959 225 D CB 1.446 42.280 40.800 0.057 0.000 1.432 225 D HN 0.116 nan 8.370 nan 0.000 0.544 226 Q N 0.904 120.696 119.800 -0.013 0.000 2.124 226 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 226 Q C 1.615 177.567 176.000 -0.080 0.000 0.977 226 Q CA 1.349 57.111 55.803 -0.068 0.000 0.850 226 Q CB 0.206 28.785 28.738 -0.264 0.000 0.901 226 Q HN 0.623 nan 8.270 nan 0.000 0.429 227 E N 0.630 120.795 120.200 -0.058 0.000 2.051 227 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 227 E C 1.803 178.389 176.600 -0.025 0.000 0.991 227 E CA 1.199 57.573 56.400 -0.044 0.000 0.799 227 E CB 0.052 29.737 29.700 -0.024 0.000 0.748 227 E HN 0.198 nan 8.360 nan 0.000 0.449 228 K N 0.154 120.554 120.400 -0.001 0.000 2.103 228 K HA -0.130 4.189 4.320 -0.000 0.000 0.204 228 K C 2.367 178.931 176.600 -0.060 0.000 1.052 228 K CA 1.134 57.407 56.287 -0.024 0.000 0.945 228 K CB -0.366 32.164 32.500 0.051 0.000 0.722 228 K HN 0.294 nan 8.250 nan 0.000 0.443 229 C N 0.808 120.119 119.300 0.018 0.000 2.393 229 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 229 C C 2.367 177.392 174.990 0.057 0.000 1.215 229 C CA 0.991 60.049 59.018 0.067 0.000 1.743 229 C CB -0.908 26.926 27.740 0.157 0.000 2.044 229 C HN 0.552 nan 8.230 nan 0.000 0.464 230 I N 1.567 122.174 120.570 0.061 0.000 2.252 230 I HA -0.075 4.094 4.170 -0.000 0.000 0.245 230 I C 2.970 179.095 176.117 0.012 0.000 1.102 230 I CA 1.497 62.835 61.300 0.063 0.000 1.385 230 I CB -0.609 37.407 38.000 0.027 0.000 1.064 230 I HN 0.467 nan 8.210 nan 0.000 0.414 231 A N 0.425 123.227 122.820 -0.029 0.000 1.902 231 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 231 A C 2.244 179.779 177.584 -0.081 0.000 1.181 231 A CA 1.455 53.464 52.037 -0.047 0.000 0.623 231 A CB -0.358 18.607 19.000 -0.058 0.000 0.818 231 A HN 0.320 nan 8.150 nan 0.000 0.443 232 E N -0.152 119.947 120.200 -0.168 0.000 2.107 232 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 232 E C 2.291 178.851 176.600 -0.068 0.000 0.982 232 E CA 1.091 57.344 56.400 -0.245 0.000 0.809 232 E CB -0.506 28.760 29.700 -0.724 0.000 0.756 232 E HN 0.570 nan 8.360 nan 0.000 0.459 233 A N 1.830 124.641 122.820 -0.016 0.000 1.930 233 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 233 A C 1.965 179.568 177.584 0.032 0.000 1.175 233 A CA 1.161 53.217 52.037 0.031 0.000 0.627 233 A CB -0.360 18.668 19.000 0.047 0.000 0.815 233 A HN 0.119 nan 8.150 nan 0.000 0.443 234 N N 0.528 119.248 118.700 0.032 0.000 2.166 234 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 234 N C 1.880 177.409 175.510 0.031 0.000 1.019 234 N CA 1.492 54.567 53.050 0.042 0.000 0.856 234 N CB -0.469 38.041 38.487 0.038 0.000 0.993 234 N HN 0.460 nan 8.380 nan 0.000 0.426 235 A N 0.770 123.600 122.820 0.016 0.000 1.930 235 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 235 A C 2.328 179.932 177.584 0.033 0.000 1.175 235 A CA 1.733 53.783 52.037 0.021 0.000 0.627 235 A CB -0.562 18.445 19.000 0.013 0.000 0.815 235 A HN 0.317 nan 8.150 nan 0.000 0.443 236 A N -0.066 122.775 122.820 0.036 0.000 1.897 236 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 236 A C 2.055 179.649 177.584 0.017 0.000 1.181 236 A CA 1.380 53.437 52.037 0.034 0.000 0.620 236 A CB -0.509 18.517 19.000 0.043 0.000 0.821 236 A HN 0.474 nan 8.150 nan 0.000 0.443 237 I N -0.253 120.332 120.570 0.024 0.000 2.439 237 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 237 I C 2.050 178.186 176.117 0.032 0.000 1.139 237 I CA 1.195 62.513 61.300 0.029 0.000 1.438 237 I CB -0.066 37.971 38.000 0.062 0.000 1.085 237 I HN 0.169 nan 8.210 nan 0.000 0.427 238 S N -0.318 115.402 115.700 0.033 0.000 2.528 238 S HA 0.026 4.496 4.470 -0.000 0.000 0.219 238 S C 1.047 175.660 174.600 0.022 0.000 0.985 238 S CA -0.043 58.175 58.200 0.029 0.000 0.914 238 S CB -0.072 63.146 63.200 0.030 0.000 0.776 238 S HN 0.364 nan 8.310 nan 0.000 0.526 239 S N 3.182 118.895 115.700 0.021 0.000 2.546 239 S HA 0.073 4.542 4.470 -0.000 0.000 0.290 239 S C -1.171 173.437 174.600 0.012 0.000 1.290 239 S CA -1.139 57.074 58.200 0.022 0.000 1.069 239 S CB 0.709 63.925 63.200 0.027 0.000 0.846 239 S HN 0.172 nan 8.310 nan 0.000 0.495 240 P HA 0.065 nan 4.420 nan 0.000 0.233 240 P C 0.988 178.286 177.300 -0.003 0.000 1.167 240 P CA 0.711 63.815 63.100 0.006 0.000 0.770 240 P CB -0.108 31.598 31.700 0.010 0.000 0.837 241 A N 0.080 122.903 122.820 0.004 0.000 2.015 241 A HA 0.325 4.645 4.320 -0.000 0.000 0.219 241 A C 1.316 178.879 177.584 -0.035 0.000 1.163 241 A CA 1.215 53.248 52.037 -0.007 0.000 0.646 241 A CB -1.353 17.661 19.000 0.023 0.000 0.806 241 A HN 0.423 nan 8.150 nan 0.000 0.448 242 G N -2.285 106.495 108.800 -0.034 0.000 2.796 242 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.571 242 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.571 242 G C -0.473 174.377 174.900 -0.082 0.000 1.370 242 G CA -0.202 44.865 45.100 -0.056 0.000 0.856 242 G HN 0.748 nan 8.290 nan 0.000 0.538 243 L N -0.902 120.254 121.223 -0.112 0.000 2.211 243 L HA 0.634 4.973 4.340 -0.000 0.000 0.259 243 L C 0.896 177.649 176.870 -0.196 0.000 1.031 243 L CA -1.291 53.448 54.840 -0.168 0.000 0.877 243 L CB 1.524 43.476 42.059 -0.178 0.000 1.457 243 L HN 0.547 nan 8.230 nan 0.000 0.466 244 I N 1.179 121.593 120.570 -0.260 0.000 2.349 244 I HA -0.041 4.129 4.170 -0.000 0.000 0.302 244 I C 0.872 176.867 176.117 -0.204 0.000 1.180 244 I CA 0.217 61.383 61.300 -0.223 0.000 1.405 244 I CB 0.164 38.018 38.000 -0.244 0.000 1.474 244 I HN 0.665 nan 8.210 nan 0.000 0.632 245 S N 2.488 118.094 115.700 -0.155 0.000 2.503 245 S HA 0.061 4.530 4.470 -0.000 0.000 0.217 245 S C 0.344 174.924 174.600 -0.033 0.000 0.999 245 S CA -0.313 57.811 58.200 -0.127 0.000 0.914 245 S CB -0.038 63.114 63.200 -0.079 0.000 0.782 245 S HN 0.710 nan 8.310 nan 0.000 0.520 246 D N 0.653 121.031 120.400 -0.037 0.000 2.596 246 D HA 0.181 4.821 4.640 -0.000 0.000 0.262 246 D C 0.510 176.807 176.300 -0.005 0.000 1.210 246 D CA -0.814 53.186 54.000 0.001 0.000 0.873 246 D CB 1.212 42.010 40.800 -0.004 0.000 1.408 246 D HN 0.128 nan 8.370 nan 0.000 0.441 247 K N -0.372 120.038 120.400 0.017 0.000 2.211 247 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 247 K C 1.602 178.229 176.600 0.045 0.000 1.047 247 K CA 1.373 57.681 56.287 0.035 0.000 0.935 247 K CB -0.412 32.113 32.500 0.042 0.000 0.728 247 K HN 0.305 nan 8.250 nan 0.000 0.452 248 A N 1.872 124.702 122.820 0.017 0.000 2.067 248 A HA -0.112 4.207 4.320 -0.000 0.000 0.219 248 A C 1.150 178.734 177.584 -0.000 0.000 1.158 248 A CA 1.432 53.478 52.037 0.015 0.000 0.661 248 A CB -0.125 18.866 19.000 -0.014 0.000 0.801 248 A HN 0.322 nan 8.150 nan 0.000 0.452 249 D N 0.051 120.429 120.400 -0.037 0.000 2.354 249 D HA 0.014 4.654 4.640 -0.000 0.000 0.209 249 D C -0.227 176.071 176.300 -0.003 0.000 1.015 249 D CA -0.072 53.878 54.000 -0.084 0.000 0.867 249 D CB -0.294 40.421 40.800 -0.142 0.000 0.933 249 D HN 0.232 nan 8.370 nan 0.000 0.520 250 N N 1.318 119.983 118.700 -0.057 0.000 2.356 250 N HA 0.103 4.843 4.740 -0.000 0.000 0.252 250 N C -0.124 175.131 175.510 -0.425 0.000 1.241 250 N CA 0.253 53.147 53.050 -0.260 0.000 0.861 250 N CB 0.521 38.742 38.487 -0.442 0.000 1.075 250 N HN 0.003 nan 8.380 nan 0.000 0.461 251 A N 2.744 125.314 122.820 -0.416 0.000 2.276 251 A HA 0.534 4.854 4.320 -0.000 0.000 0.300 251 A C -0.878 176.356 177.584 -0.583 0.000 1.235 251 A CA -0.337 51.367 52.037 -0.554 0.000 0.867 251 A CB -0.026 18.739 19.000 -0.391 0.000 1.137 251 A HN 0.603 nan 8.150 nan 0.000 0.527 255 P HA 0.258 nan 4.420 nan 0.000 0.276 255 P C 0.742 178.052 177.300 0.016 0.000 1.252 255 P CA -0.342 62.814 63.100 0.093 0.000 0.802 255 P CB 1.750 33.518 31.700 0.112 0.000 1.035 256 K N 1.193 121.596 120.400 0.005 0.000 2.032 256 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 256 K C 1.052 177.639 176.600 -0.023 0.000 1.048 256 K CA 1.537 57.816 56.287 -0.013 0.000 0.927 256 K CB -0.835 31.659 32.500 -0.009 0.000 0.712 256 K HN 0.627 nan 8.250 nan 0.000 0.441 257 A N 2.634 125.435 122.820 -0.031 0.000 2.704 257 A HA -0.176 4.144 4.320 -0.000 0.000 0.299 257 A C 0.422 177.987 177.584 -0.031 0.000 1.507 257 A CA 1.380 53.393 52.037 -0.041 0.000 0.776 257 A CB -1.816 17.161 19.000 -0.038 0.000 1.027 257 A HN 0.653 nan 8.150 nan 0.000 0.475 258 D N -2.032 118.354 120.400 -0.024 0.000 2.440 258 D HA 0.395 5.035 4.640 -0.000 0.000 0.216 258 D C 1.277 177.573 176.300 -0.007 0.000 1.150 258 D CA 0.700 54.691 54.000 -0.014 0.000 0.832 258 D CB -0.394 40.400 40.800 -0.009 0.000 0.992 258 D HN 1.664 nan 8.370 nan 0.000 0.502 259 G N 0.088 108.880 108.800 -0.014 0.000 2.213 259 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.236 259 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.236 259 G C 0.361 175.274 174.900 0.022 0.000 0.991 259 G CA 0.101 45.200 45.100 -0.002 0.000 0.629 259 G HN 0.378 nan 8.290 nan 0.000 0.517 260 S N 0.098 115.814 115.700 0.028 0.000 2.562 260 S HA 0.339 4.809 4.470 -0.000 0.000 0.281 260 S C 0.060 174.715 174.600 0.093 0.000 1.333 260 S CA -0.156 58.089 58.200 0.075 0.000 1.052 260 S CB 0.619 63.857 63.200 0.064 0.000 0.884 260 S HN 0.481 nan 8.310 nan 0.000 0.506 261 W N 2.585 123.882 121.300 -0.004 0.000 2.264 261 W HA 0.371 5.031 4.660 -0.001 0.000 0.331 261 W C 1.170 177.674 176.519 -0.025 0.000 1.364 261 W CA 1.137 58.480 57.345 -0.003 0.000 1.253 261 W CB -0.047 29.434 29.460 0.036 0.000 1.215 261 W HN 0.999 nan 8.180 nan 0.000 0.561 262 G N 4.127 112.492 108.800 -0.726 0.000 2.203 262 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.263 262 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.263 262 G C 0.541 175.287 174.900 -0.258 0.000 1.012 262 G CA 0.303 44.990 45.100 -0.688 0.000 0.749 262 G HN 0.543 nan 8.290 nan 0.000 0.512 263 Q N 0.049 119.739 119.800 -0.183 0.000 2.175 263 Q HA 0.202 4.541 4.340 -0.000 0.000 0.225 263 Q C 0.190 176.137 176.000 -0.089 0.000 0.837 263 Q CA 0.090 55.843 55.803 -0.083 0.000 1.032 263 Q CB 0.681 29.407 28.738 -0.020 0.000 1.137 263 Q HN 0.630 nan 8.270 nan 0.000 0.483 264 D N -0.705 119.593 120.400 -0.170 0.000 2.588 264 D HA 0.076 4.715 4.640 -0.000 0.000 0.268 264 D C -0.355 175.882 176.300 -0.104 0.000 1.176 264 D CA -0.677 53.238 54.000 -0.141 0.000 1.080 264 D CB 0.555 41.227 40.800 -0.214 0.000 1.186 264 D HN -0.029 nan 8.370 nan 0.000 0.619 265 Y N 2.124 122.254 120.300 -0.284 0.000 2.644 265 Y HA 0.009 4.558 4.550 -0.001 0.000 0.354 265 Y C 1.179 176.847 175.900 -0.386 0.000 1.166 265 Y CA -0.164 57.679 58.100 -0.428 0.000 1.591 265 Y CB -0.603 37.539 38.460 -0.530 0.000 1.346 265 Y HN 0.122 nan 8.280 nan 0.000 0.497 266 N N 3.413 121.740 118.700 -0.622 0.000 2.519 266 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 266 N C 1.037 175.809 175.510 -1.230 0.000 1.062 266 N CA 0.962 53.459 53.050 -0.922 0.000 0.910 266 N CB -0.213 37.748 38.487 -0.877 0.000 0.958 266 N HN 0.705 nan 8.380 nan 0.000 0.445 267 Y N 1.407 121.255 120.300 -0.754 0.000 2.315 267 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 267 Y C 1.960 177.628 175.900 -0.386 0.000 1.154 267 Y CA 0.722 58.588 58.100 -0.389 0.000 1.229 267 Y CB -1.050 37.246 38.460 -0.274 0.000 0.980 267 Y HN 0.045 nan 8.280 nan 0.000 0.540 271 Q N 1.166 121.066 119.800 0.167 0.000 2.107 271 Q HA 0.104 4.444 4.340 -0.000 0.000 0.195 271 Q C 1.880 177.942 176.000 0.104 0.000 0.964 271 Q CA 1.874 57.774 55.803 0.162 0.000 0.833 271 Q CB 0.270 29.087 28.738 0.131 0.000 0.910 271 Q HN 0.510 nan 8.270 nan 0.000 0.465 272 I N 0.058 120.637 120.570 0.016 0.000 2.188 272 I HA -0.169 4.001 4.170 -0.000 0.000 0.237 272 I C 2.257 178.393 176.117 0.031 0.000 1.073 272 I CA 1.325 62.633 61.300 0.013 0.000 1.359 272 I CB -0.544 37.438 38.000 -0.030 0.000 1.083 272 I HN 0.180 nan 8.210 nan 0.000 0.412 273 T N -0.007 114.517 114.554 -0.051 0.000 2.720 273 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 273 T C 1.228 176.078 174.700 0.251 0.000 1.037 273 T CA 1.337 63.440 62.100 0.005 0.000 1.144 273 T CB -0.274 68.486 68.868 -0.181 0.000 0.864 273 T HN 0.332 nan 8.240 nan 0.000 0.444 274 W N 1.210 122.559 121.300 0.080 0.000 3.290 274 W HA 0.483 5.143 4.660 -0.001 0.000 0.287 274 W C 0.861 177.452 176.519 0.120 0.000 1.288 274 W CA -1.095 56.323 57.345 0.122 0.000 1.725 274 W CB -1.271 28.295 29.460 0.178 0.000 1.103 274 W HN 0.149 nan 8.180 nan 0.000 0.670 275 S N -0.090 115.782 115.700 0.287 0.000 3.614 275 S HA -0.120 4.349 4.470 -0.000 0.000 0.360 275 S C 0.550 175.281 174.600 0.219 0.000 1.023 275 S CA 0.877 59.199 58.200 0.204 0.000 1.114 275 S CB -1.510 61.788 63.200 0.163 0.000 0.907 275 S HN 0.419 nan 8.310 nan 0.000 0.470 276 G N 1.568 110.529 108.800 0.269 0.000 2.671 276 G HA2 0.571 4.531 3.960 -0.000 0.000 0.318 276 G HA3 0.571 4.531 3.960 -0.000 0.000 0.318 276 G C -2.787 172.260 174.900 0.244 0.000 1.250 276 G CA -1.623 43.642 45.100 0.274 0.000 1.028 276 G HN 0.152 nan 8.290 nan 0.000 0.501 277 P HA 0.097 nan 4.420 nan 0.000 0.263 277 P C -0.085 177.340 177.300 0.208 0.000 1.195 277 P CA 0.190 63.398 63.100 0.179 0.000 0.762 277 P CB 0.875 32.661 31.700 0.144 0.000 0.799 278 I N 4.171 124.863 120.570 0.202 0.000 2.337 278 I HA 0.196 4.365 4.170 -0.000 0.000 0.285 278 I C 0.392 176.630 176.117 0.203 0.000 1.041 278 I CA -0.454 60.976 61.300 0.216 0.000 1.199 278 I CB 0.365 38.493 38.000 0.214 0.000 1.370 278 I HN 0.312 nan 8.210 nan 0.000 0.470 282 K N 1.552 121.938 120.400 -0.022 0.000 2.097 282 K HA 0.067 4.386 4.320 -0.000 0.000 0.206 282 K C 1.949 178.540 176.600 -0.014 0.000 1.049 282 K CA 2.283 58.554 56.287 -0.026 0.000 0.933 282 K CB -0.832 31.680 32.500 0.020 0.000 0.717 282 K HN 0.554 nan 8.250 nan 0.000 0.442 283 S N -0.244 115.460 115.700 0.006 0.000 2.359 283 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 283 S C 1.916 176.499 174.600 -0.029 0.000 1.035 283 S CA 1.474 59.669 58.200 -0.008 0.000 1.018 283 S CB -0.384 62.807 63.200 -0.015 0.000 0.876 283 S HN 0.140 nan 8.310 nan 0.000 0.448 284 V N 1.766 121.668 119.914 -0.020 0.000 2.427 284 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 284 V C 2.473 178.577 176.094 0.016 0.000 1.051 284 V CA 1.767 64.081 62.300 0.023 0.000 1.048 284 V CB -0.608 31.261 31.823 0.077 0.000 0.666 284 V HN 0.525 nan 8.190 nan 0.000 0.456 285 E N 0.414 120.581 120.200 -0.055 0.000 2.085 285 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 285 E C 2.240 178.884 176.600 0.073 0.000 0.994 285 E CA 1.469 57.864 56.400 -0.010 0.000 0.801 285 E CB -0.038 29.607 29.700 -0.092 0.000 0.743 285 E HN 0.584 nan 8.360 nan 0.000 0.453 286 K N 0.022 120.444 120.400 0.037 0.000 2.147 286 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 286 K C 2.207 178.841 176.600 0.058 0.000 1.049 286 K CA 0.963 57.277 56.287 0.046 0.000 0.936 286 K CB -0.024 32.490 32.500 0.023 0.000 0.722 286 K HN 0.230 nan 8.250 nan 0.000 0.446 287 L N 0.441 121.694 121.223 0.050 0.000 2.179 287 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 287 L C 2.197 179.146 176.870 0.131 0.000 1.096 287 L CA 0.572 55.448 54.840 0.059 0.000 0.779 287 L CB -0.219 41.845 42.059 0.009 0.000 0.922 287 L HN 0.060 nan 8.230 nan 0.000 0.443 288 V N -5.562 114.457 119.914 0.175 0.000 3.471 288 V HA 0.123 4.243 4.120 -0.000 0.000 0.258 288 V C 1.084 177.334 176.094 0.259 0.000 1.192 288 V CA -0.080 62.365 62.300 0.241 0.000 1.116 288 V CB -0.434 31.564 31.823 0.292 0.000 0.792 288 V HN 0.154 nan 8.190 nan 0.000 0.459 289 T N 3.010 117.701 114.554 0.229 0.000 2.901 289 T HA 0.238 4.588 4.350 -0.000 0.000 0.301 289 T C 0.971 175.769 174.700 0.164 0.000 1.012 289 T CA 1.226 63.457 62.100 0.218 0.000 1.135 289 T CB 0.691 69.670 68.868 0.184 0.000 0.936 289 T HN 0.687 nan 8.240 nan 0.000 0.539 290 N N 0.978 119.773 118.700 0.159 0.000 2.282 290 N HA -0.236 4.504 4.740 -0.000 0.000 0.222 290 N C 0.252 175.819 175.510 0.095 0.000 0.937 290 N CA 1.474 54.593 53.050 0.115 0.000 2.775 290 N CB -1.584 36.951 38.487 0.081 0.000 0.817 290 N HN 0.777 nan 8.380 nan 0.000 0.463 291 I N 0.594 121.221 120.570 0.095 0.000 2.906 291 I HA 0.187 4.357 4.170 -0.000 0.000 0.301 291 I C 1.564 177.663 176.117 -0.030 0.000 1.221 291 I CA 1.718 63.032 61.300 0.024 0.000 1.435 291 I CB -0.319 37.721 38.000 0.067 0.000 1.345 291 I HN 0.687 nan 8.210 nan 0.000 0.558 292 G N 3.993 112.640 108.800 -0.256 0.000 2.254 292 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.225 292 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.225 292 G C 1.119 176.013 174.900 -0.011 0.000 1.003 292 G CA 0.148 45.046 45.100 -0.338 0.000 0.622 292 G HN 1.899 nan 8.290 nan 0.000 0.507 293 G N -1.404 107.418 108.800 0.037 0.000 2.189 293 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.267 293 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.267 293 G C 0.587 175.544 174.900 0.096 0.000 0.975 293 G CA 0.958 46.093 45.100 0.059 0.000 0.644 293 G HN 1.743 nan 8.290 nan 0.000 0.537 294 V N 1.710 121.709 119.914 0.142 0.000 2.470 294 V HA 0.570 4.690 4.120 -0.000 0.000 0.276 294 V C 1.232 177.397 176.094 0.118 0.000 1.040 294 V CA -0.208 62.173 62.300 0.135 0.000 1.008 294 V CB 0.698 32.626 31.823 0.175 0.000 0.990 294 V HN 1.046 nan 8.190 nan 0.000 0.477 295 A N 6.412 129.292 122.820 0.100 0.000 2.448 295 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 295 A C 0.229 177.890 177.584 0.127 0.000 1.080 295 A CA -0.373 51.740 52.037 0.126 0.000 0.779 295 A CB 0.189 19.255 19.000 0.109 0.000 1.026 295 A HN 1.007 nan 8.150 nan 0.000 0.499 296 W N 3.801 125.101 121.300 -0.000 0.000 2.347 296 W HA 0.176 4.836 4.660 -0.000 0.000 0.333 296 W C -2.092 174.361 176.519 -0.111 0.000 1.383 296 W CA -1.070 56.226 57.345 -0.081 0.000 1.283 296 W CB 0.280 29.701 29.460 -0.064 0.000 1.253 296 W HN 0.539 nan 8.180 nan 0.000 0.563 297 P HA 0.147 nan 4.420 nan 0.000 0.274 297 P C -0.578 176.485 177.300 -0.396 0.000 1.231 297 P CA 0.161 62.977 63.100 -0.475 0.000 0.790 297 P CB 0.517 31.910 31.700 -0.512 0.000 0.951 298 Q N 0.053 119.752 119.800 -0.170 0.000 2.306 298 Q HA 0.488 4.827 4.340 -0.000 0.000 0.241 298 Q C 1.171 177.118 176.000 -0.088 0.000 0.948 298 Q CA -0.101 55.660 55.803 -0.070 0.000 0.886 298 Q CB -0.401 28.325 28.738 -0.021 0.000 1.227 298 Q HN 0.984 nan 8.270 nan 0.000 0.457 299 G N -0.441 108.342 108.800 -0.028 0.000 2.198 299 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.257 299 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.257 299 G C 0.086 174.966 174.900 -0.033 0.000 1.042 299 G CA 0.139 45.227 45.100 -0.021 0.000 0.791 299 G HN 1.460 nan 8.290 nan 0.000 0.502 300 V N -0.266 119.632 119.914 -0.028 0.000 2.427 300 V HA 0.663 4.782 4.120 -0.000 0.000 0.268 300 V C 0.916 177.059 176.094 0.080 0.000 1.046 300 V CA 0.434 62.723 62.300 -0.019 0.000 0.970 300 V CB 0.792 32.566 31.823 -0.081 0.000 1.001 300 V HN 1.218 nan 8.190 nan 0.000 0.476 301 V N 4.397 124.354 119.914 0.072 0.000 3.078 301 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 301 V C -0.010 176.149 176.094 0.109 0.000 1.138 301 V CA -1.286 61.070 62.300 0.093 0.000 1.007 301 V CB 2.162 34.021 31.823 0.061 0.000 1.045 301 V HN 0.677 nan 8.190 nan 0.000 0.432 302 N N 2.373 121.144 118.700 0.119 0.000 2.420 302 N HA 0.133 4.873 4.740 -0.000 0.000 0.262 302 N C 0.477 176.034 175.510 0.077 0.000 1.144 302 N CA 0.241 53.360 53.050 0.114 0.000 0.952 302 N CB 1.543 40.100 38.487 0.118 0.000 1.081 302 N HN 0.810 nan 8.380 nan 0.000 0.480 303 Q N 1.803 121.642 119.800 0.064 0.000 2.444 303 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 303 Q C 0.790 176.810 176.000 0.033 0.000 0.948 303 Q CA 0.713 56.539 55.803 0.039 0.000 0.946 303 Q CB 0.451 29.203 28.738 0.024 0.000 1.027 303 Q HN 0.633 nan 8.270 nan 0.000 0.513 304 T N -0.476 114.105 114.554 0.044 0.000 2.953 304 T HA -0.061 4.289 4.350 -0.000 0.000 0.247 304 T C 2.041 176.767 174.700 0.044 0.000 1.029 304 T CA 1.168 63.292 62.100 0.041 0.000 1.144 304 T CB 0.108 69.004 68.868 0.048 0.000 0.870 304 T HN 0.331 nan 8.240 nan 0.000 0.446 305 S N 0.196 115.928 115.700 0.052 0.000 2.503 305 S HA 0.405 4.874 4.470 -0.000 0.000 0.215 305 S C 1.939 176.567 174.600 0.046 0.000 1.003 305 S CA 0.627 58.857 58.200 0.050 0.000 0.910 305 S CB 0.019 63.254 63.200 0.058 0.000 0.790 305 S HN 0.696 nan 8.310 nan 0.000 0.514 306 G N 0.869 109.698 108.800 0.047 0.000 2.179 306 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 306 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 306 G C 0.059 174.989 174.900 0.050 0.000 0.977 306 G CA 0.059 45.185 45.100 0.043 0.000 0.641 306 G HN 0.703 nan 8.290 nan 0.000 0.533 307 V N 1.694 121.645 119.914 0.060 0.000 2.479 307 V HA 0.546 4.666 4.120 -0.000 0.000 0.281 307 V C 1.203 177.346 176.094 0.081 0.000 1.031 307 V CA 0.048 62.388 62.300 0.067 0.000 1.038 307 V CB 0.733 32.598 31.823 0.070 0.000 0.981 307 V HN 1.033 nan 8.190 nan 0.000 0.478 308 A N 5.029 127.894 122.820 0.075 0.000 2.366 308 A HA 0.458 4.778 4.320 -0.000 0.000 0.249 308 A C 0.270 177.919 177.584 0.109 0.000 1.084 308 A CA -0.217 51.872 52.037 0.086 0.000 0.794 308 A CB 0.636 19.677 19.000 0.069 0.000 1.034 308 A HN 0.891 nan 8.150 nan 0.000 0.491 309 V N 2.476 122.471 119.914 0.136 0.000 2.617 309 V HA 0.253 4.372 4.120 -0.000 0.000 0.304 309 V C 1.139 177.305 176.094 0.120 0.000 1.040 309 V CA 0.647 63.042 62.300 0.158 0.000 1.149 309 V CB 0.185 32.123 31.823 0.191 0.000 0.914 309 V HN 1.344 nan 8.190 nan 0.000 0.487 310 S N 5.084 120.857 115.700 0.121 0.000 2.625 310 S HA 0.159 4.629 4.470 -0.000 0.000 0.262 310 S C 1.239 175.907 174.600 0.113 0.000 1.223 310 S CA 0.257 58.513 58.200 0.093 0.000 0.993 310 S CB 0.786 64.027 63.200 0.069 0.000 1.051 310 S HN 0.813 nan 8.310 nan 0.000 0.562 311 S N -0.405 115.318 115.700 0.039 0.000 2.515 311 S HA 0.052 4.521 4.470 -0.000 0.000 0.231 311 S C 0.512 175.001 174.600 -0.184 0.000 0.987 311 S CA 0.159 58.327 58.200 -0.054 0.000 0.936 311 S CB -0.412 62.747 63.200 -0.068 0.000 0.766 311 S HN 0.527 nan 8.310 nan 0.000 0.528 312 V N 4.534 124.407 119.914 -0.067 0.000 2.302 312 V HA 0.232 4.352 4.120 -0.000 0.000 0.244 312 V C -0.114 175.954 176.094 -0.042 0.000 1.160 312 V CA -0.068 62.188 62.300 -0.074 0.000 1.127 312 V CB -1.524 30.295 31.823 -0.007 0.000 1.253 312 V HN 0.620 nan 8.190 nan 0.000 0.496 313 H N 3.317 122.237 119.070 -0.249 0.000 3.060 313 H HA 0.678 5.234 4.556 -0.000 0.000 0.330 313 H C -3.181 171.926 175.328 -0.369 0.000 1.305 313 H CA -1.877 53.891 56.048 -0.466 0.000 1.209 313 H CB 1.158 30.111 29.762 -1.348 0.000 1.913 313 H HN 0.246 nan 8.280 nan 0.000 0.534 314 P HA 0.068 nan 4.420 nan 0.000 0.274 314 P C 0.402 177.751 177.300 0.082 0.000 1.231 314 P CA -0.308 62.804 63.100 0.020 0.000 0.790 314 P CB 1.771 33.581 31.700 0.183 0.000 0.951 315 E N 1.420 121.652 120.200 0.055 0.000 2.077 315 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 315 E C -0.046 176.678 176.600 0.207 0.000 0.989 315 E CA 1.097 57.565 56.400 0.114 0.000 0.800 315 E CB 0.183 29.916 29.700 0.055 0.000 0.746 315 E HN 0.417 nan 8.360 nan 0.000 0.452 316 K N 0.285 120.794 120.400 0.182 0.000 2.259 316 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 316 K C -1.443 175.290 176.600 0.222 0.000 0.936 316 K CA -0.626 55.774 56.287 0.188 0.000 0.810 316 K CB 3.037 35.616 32.500 0.131 0.000 1.143 316 K HN -0.068 nan 8.250 nan 0.000 0.427 317 V N 1.292 121.337 119.914 0.218 0.000 3.120 317 V HA 0.147 4.267 4.120 -0.000 0.000 0.303 317 V C -1.474 174.735 176.094 0.191 0.000 1.238 317 V CA -0.872 61.561 62.300 0.221 0.000 1.008 317 V CB 2.201 34.170 31.823 0.243 0.000 1.064 317 V HN 0.871 nan 8.190 nan 0.000 0.434 318 D N 5.408 125.951 120.400 0.238 0.000 2.487 318 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 318 D C -1.752 174.545 176.300 -0.004 0.000 1.154 318 D CA -0.872 53.278 54.000 0.251 0.000 0.876 318 D CB 2.089 43.034 40.800 0.242 0.000 1.161 318 D HN 0.330 nan 8.370 nan 0.000 0.478 319 P HA -0.088 nan 4.420 nan 0.000 0.221 319 P C 1.073 178.160 177.300 -0.355 0.000 1.145 319 P CA 1.026 64.003 63.100 -0.204 0.000 0.795 319 P CB 0.245 31.880 31.700 -0.108 0.000 0.775 320 R N -0.494 119.699 120.500 -0.510 0.000 2.090 320 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 320 R C 2.309 178.317 176.300 -0.487 0.000 1.110 320 R CA 1.158 56.885 56.100 -0.621 0.000 0.973 320 R CB -0.992 28.793 30.300 -0.858 0.000 0.869 320 R HN 0.126 nan 8.270 nan 0.000 0.440 321 A N 2.259 124.950 122.820 -0.215 0.000 1.873 321 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 321 A C -0.440 177.263 177.584 0.200 0.000 1.193 321 A CA 1.366 53.475 52.037 0.119 0.000 0.629 321 A CB -1.440 17.789 19.000 0.380 0.000 0.826 321 A HN 0.187 nan 8.150 nan 0.000 0.447 322 P HA -0.022 nan 4.420 nan 0.000 0.233 322 P C 0.919 178.162 177.300 -0.095 0.000 1.167 322 P CA 1.031 64.001 63.100 -0.217 0.000 0.770 322 P CB 0.065 31.280 31.700 -0.809 0.000 0.837 323 K N -1.001 119.305 120.400 -0.157 0.000 2.284 323 K HA 0.168 4.488 4.320 -0.000 0.000 0.198 323 K C 1.801 178.337 176.600 -0.107 0.000 1.048 323 K CA 0.574 56.804 56.287 -0.095 0.000 0.987 323 K CB -0.044 32.413 32.500 -0.073 0.000 0.800 323 K HN 0.182 nan 8.250 nan 0.000 0.486 324 I N -0.013 120.322 120.570 -0.392 0.000 2.339 324 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 324 I C 0.219 176.134 176.117 -0.336 0.000 1.096 324 I CA 0.811 61.758 61.300 -0.588 0.000 1.408 324 I CB 0.165 37.484 38.000 -1.136 0.000 1.092 324 I HN -0.115 nan 8.210 nan 0.000 0.423 325 F N 1.603 121.670 119.950 0.195 0.000 2.482 325 F HA 0.355 4.882 4.527 -0.000 0.000 0.331 325 F C 0.294 176.358 175.800 0.439 0.000 1.115 325 F CA -1.026 57.134 58.000 0.268 0.000 0.955 325 F CB 1.088 40.181 39.000 0.157 0.000 1.136 325 F HN -0.001 nan 8.300 nan 0.000 0.452 326 Q N 3.008 123.093 119.800 0.476 0.000 2.193 326 Q HA 0.646 4.986 4.340 -0.000 0.000 0.246 326 Q C -2.896 173.400 176.000 0.494 0.000 0.959 326 Q CA -2.191 53.870 55.803 0.430 0.000 0.904 326 Q CB 1.266 30.149 28.738 0.242 0.000 1.238 326 Q HN 0.234 nan 8.270 nan 0.000 0.469 327 P HA 0.038 nan 4.420 nan 0.000 0.271 327 P C -0.122 177.320 177.300 0.236 0.000 1.233 327 P CA 0.007 63.379 63.100 0.454 0.000 0.789 327 P CB 0.156 32.089 31.700 0.387 0.000 0.951 328 G N 0.858 109.757 108.800 0.165 0.000 2.287 328 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.235 328 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.235 328 G C 1.019 175.984 174.900 0.109 0.000 1.258 328 G CA -0.236 44.928 45.100 0.107 0.000 0.884 328 G HN 0.644 nan 8.290 nan 0.000 0.518 329 I N 0.721 121.349 120.570 0.097 0.000 2.614 329 I HA -0.092 4.078 4.170 -0.000 0.000 0.258 329 I C 2.268 178.430 176.117 0.076 0.000 1.189 329 I CA 1.500 62.854 61.300 0.089 0.000 1.462 329 I CB 0.083 38.136 38.000 0.088 0.000 1.092 329 I HN 0.837 nan 8.210 nan 0.000 0.442 330 E N 0.777 121.018 120.200 0.069 0.000 2.079 330 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 330 E C 1.281 177.914 176.600 0.055 0.000 0.961 330 E CA 1.046 57.480 56.400 0.057 0.000 0.823 330 E CB 0.107 29.837 29.700 0.050 0.000 0.789 330 E HN 0.570 nan 8.360 nan 0.000 0.459 331 N N -1.142 117.593 118.700 0.057 0.000 2.171 331 N HA 0.115 4.855 4.740 -0.000 0.000 0.212 331 N C 0.892 176.445 175.510 0.070 0.000 1.184 331 N CA 0.797 53.880 53.050 0.054 0.000 0.888 331 N CB 1.004 39.515 38.487 0.040 0.000 1.038 331 N HN 0.267 nan 8.380 nan 0.000 0.517 332 G N 0.227 109.083 108.800 0.092 0.000 2.148 332 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 332 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 332 G C -0.925 174.066 174.900 0.152 0.000 0.981 332 G CA 0.161 45.337 45.100 0.127 0.000 0.670 332 G HN 0.430 nan 8.290 nan 0.000 0.528 333 D N -0.700 119.770 120.400 0.117 0.000 2.425 333 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 333 D C -0.001 176.407 176.300 0.180 0.000 1.147 333 D CA 0.088 54.158 54.000 0.116 0.000 0.879 333 D CB 0.506 41.337 40.800 0.052 0.000 1.179 333 D HN 0.346 nan 8.370 nan 0.000 0.456 334 W N 4.707 126.020 121.300 0.022 0.000 2.296 334 W HA 0.215 4.875 4.660 -0.001 0.000 0.333 334 W C -0.133 176.395 176.519 0.015 0.000 0.931 334 W CA -0.658 56.720 57.345 0.056 0.000 1.538 334 W CB 0.086 29.606 29.460 0.100 0.000 1.417 334 W HN 0.260 nan 8.180 nan 0.000 0.380 335 K N 3.074 123.356 120.400 -0.197 0.000 2.512 335 K HA 0.839 5.159 4.320 -0.000 0.000 0.263 335 K C 0.004 176.401 176.600 -0.338 0.000 0.966 335 K CA -1.233 54.922 56.287 -0.219 0.000 0.851 335 K CB 1.201 33.653 32.500 -0.080 0.000 1.395 335 K HN 0.266 nan 8.250 nan 0.000 0.440 336 G N 1.331 109.953 108.800 -0.295 0.000 2.432 336 G HA2 0.335 4.295 3.960 -0.000 0.000 0.257 336 G HA3 0.335 4.295 3.960 -0.000 0.000 0.257 336 G C -0.822 173.999 174.900 -0.132 0.000 1.238 336 G CA -0.693 44.248 45.100 -0.265 0.000 0.838 336 G HN 0.496 nan 8.290 nan 0.000 0.547 337 L N 3.658 124.831 121.223 -0.083 0.000 2.361 337 L HA 0.290 4.629 4.340 -0.000 0.000 0.278 337 L C 0.470 177.396 176.870 0.094 0.000 1.113 337 L CA -0.175 54.677 54.840 0.021 0.000 0.849 337 L CB 0.971 43.071 42.059 0.069 0.000 1.155 337 L HN 0.269 nan 8.230 nan 0.000 0.452 338 V N 6.444 126.429 119.914 0.117 0.000 2.557 338 V HA -0.121 3.998 4.120 -0.000 0.000 0.301 338 V C -0.059 176.192 176.094 0.262 0.000 1.026 338 V CA 0.134 62.549 62.300 0.192 0.000 1.137 338 V CB -0.457 31.474 31.823 0.181 0.000 0.917 338 V HN 0.690 nan 8.190 nan 0.000 0.484 339 Y N 3.869 124.216 120.300 0.077 0.000 2.304 339 Y HA 0.536 5.086 4.550 -0.001 0.000 0.328 339 Y C 0.972 176.825 175.900 -0.078 0.000 1.123 339 Y CA 0.199 58.301 58.100 0.004 0.000 1.218 339 Y CB 1.135 39.613 38.460 0.030 0.000 1.207 339 Y HN 0.936 nan 8.280 nan 0.000 0.495 340 G N 5.794 114.044 108.800 -0.917 0.000 2.248 340 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.263 340 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.263 340 G C -2.776 171.826 174.900 -0.497 0.000 1.082 340 G CA -0.287 44.256 45.100 -0.927 0.000 0.863 340 G HN 0.590 nan 8.290 nan 0.000 0.495 341 P HA 0.306 nan 4.420 nan 0.000 0.277 341 P C 0.233 177.308 177.300 -0.375 0.000 1.271 341 P CA -0.319 62.480 63.100 -0.502 0.000 0.795 341 P CB 0.868 31.913 31.700 -1.091 0.000 1.101 342 K N 0.055 120.255 120.400 -0.333 0.000 2.436 342 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 342 K C 1.600 178.016 176.600 -0.308 0.000 0.999 342 K CA 0.061 56.136 56.287 -0.354 0.000 0.980 342 K CB 0.046 32.278 32.500 -0.447 0.000 0.919 342 K HN 0.379 nan 8.250 nan 0.000 0.484 343 A N 3.332 126.001 122.820 -0.251 0.000 1.958 343 A HA -0.238 4.081 4.320 -0.000 0.000 0.221 343 A C 1.847 179.306 177.584 -0.208 0.000 1.178 343 A CA 2.010 53.916 52.037 -0.220 0.000 0.642 343 A CB -0.475 18.417 19.000 -0.180 0.000 0.816 343 A HN 0.918 nan 8.150 nan 0.000 0.453 344 E N 0.359 120.442 120.200 -0.195 0.000 2.338 344 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 344 E C 1.079 177.595 176.600 -0.139 0.000 1.007 344 E CA 1.288 57.596 56.400 -0.154 0.000 0.849 344 E CB -0.440 29.177 29.700 -0.138 0.000 0.774 344 E HN 0.792 nan 8.360 nan 0.000 0.506 345 E N 0.806 120.896 120.200 -0.184 0.000 2.474 345 E HA 0.209 4.559 4.350 -0.000 0.000 0.194 345 E C 0.311 176.825 176.600 -0.143 0.000 1.041 345 E CA 0.087 56.394 56.400 -0.154 0.000 0.874 345 E CB 0.473 30.031 29.700 -0.236 0.000 0.914 345 E HN 0.272 nan 8.360 nan 0.000 0.498 346 A N 2.034 124.748 122.820 -0.176 0.000 2.511 346 A HA 0.034 4.354 4.320 -0.000 0.000 0.242 346 A C 0.350 177.923 177.584 -0.018 0.000 1.069 346 A CA -0.244 51.724 52.037 -0.114 0.000 0.763 346 A CB 0.035 18.949 19.000 -0.142 0.000 1.001 346 A HN 0.320 nan 8.150 nan 0.000 0.498 347 N N -0.596 118.136 118.700 0.053 0.000 2.741 347 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 347 N C 0.011 175.555 175.510 0.057 0.000 1.115 347 N CA 1.756 54.841 53.050 0.058 0.000 0.724 347 N CB -1.856 36.649 38.487 0.030 0.000 1.090 347 N HN 1.246 nan 8.380 nan 0.000 0.558 348 T N -4.581 110.031 114.554 0.097 0.000 2.900 348 T HA 0.686 5.035 4.350 -0.000 0.000 0.295 348 T C 1.021 175.777 174.700 0.093 0.000 1.044 348 T CA 0.369 62.516 62.100 0.077 0.000 0.995 348 T CB 2.843 71.746 68.868 0.058 0.000 1.072 348 T HN 0.655 nan 8.240 nan 0.000 0.473 349 G N 2.907 111.720 108.800 0.022 0.000 2.629 349 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.313 349 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.313 349 G C 1.005 175.838 174.900 -0.112 0.000 1.217 349 G CA 0.955 46.031 45.100 -0.040 0.000 0.994 349 G HN 1.840 nan 8.290 nan 0.000 0.549 350 I N -2.018 118.382 120.570 -0.284 0.000 3.111 350 I HA 0.265 4.435 4.170 -0.000 0.000 0.272 350 I C 1.926 177.820 176.117 -0.372 0.000 1.268 350 I CA 1.154 62.233 61.300 -0.368 0.000 1.467 350 I CB -0.183 37.529 38.000 -0.480 0.000 1.087 350 I HN 0.353 nan 8.210 nan 0.000 0.467 351 Y N 1.834 122.118 120.300 -0.027 0.000 2.470 351 Y HA 0.306 4.855 4.550 -0.001 0.000 0.284 351 Y C 0.639 176.529 175.900 -0.015 0.000 1.188 351 Y CA -0.534 57.550 58.100 -0.028 0.000 1.269 351 Y CB -0.680 37.753 38.460 -0.045 0.000 1.094 351 Y HN 0.274 nan 8.280 nan 0.000 0.518 352 Q N 0.824 120.665 119.800 0.069 0.000 2.276 352 Q HA 0.017 4.357 4.340 -0.000 0.000 0.267 352 Q C 1.417 177.451 176.000 0.057 0.000 1.135 352 Q CA 0.280 56.117 55.803 0.056 0.000 0.910 352 Q CB 0.673 29.428 28.738 0.027 0.000 1.271 352 Q HN 0.467 nan 8.270 nan 0.000 0.417 353 S N 2.694 118.441 115.700 0.078 0.000 2.419 353 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 353 S C 1.198 175.843 174.600 0.074 0.000 1.016 353 S CA 0.782 59.032 58.200 0.084 0.000 0.974 353 S CB 0.083 63.352 63.200 0.115 0.000 0.786 353 S HN 0.502 nan 8.310 nan 0.000 0.492 354 K N 0.763 121.204 120.400 0.069 0.000 2.486 354 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 354 K C 1.448 178.081 176.600 0.055 0.000 1.033 354 K CA 0.632 56.959 56.287 0.067 0.000 1.004 354 K CB -0.040 32.499 32.500 0.064 0.000 0.798 354 K HN 0.550 nan 8.250 nan 0.000 0.495 355 Q N -0.466 119.358 119.800 0.040 0.000 2.179 355 Q HA 0.138 4.478 4.340 -0.000 0.000 0.213 355 Q C -0.375 175.630 176.000 0.009 0.000 0.833 355 Q CA -0.264 55.556 55.803 0.027 0.000 0.990 355 Q CB 0.889 29.636 28.738 0.014 0.000 1.132 355 Q HN 0.145 nan 8.270 nan 0.000 0.493 356 C N 0.683 119.984 119.300 0.002 0.000 2.529 356 C HA 0.745 5.205 4.460 -0.000 0.000 0.329 356 C C 0.659 175.606 174.990 -0.071 0.000 1.194 356 C CA -1.204 57.782 59.018 -0.053 0.000 1.779 356 C CB 1.171 28.878 27.740 -0.054 0.000 2.322 356 C HN 0.495 nan 8.230 nan 0.000 0.500 357 A N 2.025 124.713 122.820 -0.221 0.000 2.546 357 A HA 0.410 4.730 4.320 -0.000 0.000 0.243 357 A C 0.254 177.785 177.584 -0.088 0.000 1.063 357 A CA 0.382 52.260 52.037 -0.265 0.000 0.757 357 A CB 0.016 18.476 19.000 -0.901 0.000 0.991 357 A HN 0.918 nan 8.150 nan 0.000 0.503 358 E N 2.398 122.667 120.200 0.114 0.000 2.370 358 E HA 0.646 4.996 4.350 -0.000 0.000 0.259 358 E C -1.031 175.769 176.600 0.334 0.000 0.947 358 E CA -1.102 55.421 56.400 0.205 0.000 0.809 358 E CB 0.642 30.432 29.700 0.149 0.000 1.300 358 E HN 0.490 nan 8.360 nan 0.000 0.419 359 L N 1.261 122.637 121.223 0.254 0.000 2.559 359 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 359 L C 1.000 177.898 176.870 0.048 0.000 1.205 359 L CA 0.759 55.665 54.840 0.109 0.000 0.907 359 L CB 0.175 42.177 42.059 -0.095 0.000 1.153 359 L HN 0.959 nan 8.230 nan 0.000 0.490 360 G N 2.388 111.231 108.800 0.071 0.000 2.728 360 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.203 360 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.203 360 G C 0.963 175.901 174.900 0.064 0.000 1.073 360 G CA 0.037 45.188 45.100 0.085 0.000 0.778 360 G HN 0.698 nan 8.290 nan 0.000 0.553 361 F N 2.122 122.095 119.950 0.039 0.000 2.502 361 F HA 0.182 4.709 4.527 -0.001 0.000 0.298 361 F C 1.946 177.823 175.800 0.128 0.000 1.111 361 F CA 0.077 58.148 58.000 0.118 0.000 1.445 361 F CB -0.504 38.650 39.000 0.257 0.000 1.081 361 F HN 0.171 nan 8.300 nan 0.000 0.558 362 I N -0.486 119.685 120.570 -0.666 0.000 3.550 362 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 362 I C -0.135 175.932 176.117 -0.083 0.000 1.291 362 I CA 0.379 61.432 61.300 -0.412 0.000 1.298 362 I CB -0.659 37.095 38.000 -0.411 0.000 1.026 362 I HN 0.036 nan 8.210 nan 0.000 0.491 363 I N 2.040 122.585 120.570 -0.041 0.000 2.418 363 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 363 I C -0.316 175.765 176.117 -0.060 0.000 1.008 363 I CA -0.480 60.805 61.300 -0.026 0.000 1.104 363 I CB 1.675 39.662 38.000 -0.021 0.000 1.264 363 I HN 0.060 nan 8.210 nan 0.000 0.438 364 K N 5.695 126.006 120.400 -0.148 0.000 2.397 364 K HA 0.295 4.615 4.320 -0.000 0.000 0.253 364 K C -0.872 175.599 176.600 -0.215 0.000 0.932 364 K CA -0.424 55.690 56.287 -0.289 0.000 0.795 364 K CB 1.164 33.211 32.500 -0.756 0.000 1.159 364 K HN 0.574 nan 8.250 nan 0.000 0.424 365 D N 3.068 123.369 120.400 -0.166 0.000 2.837 365 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 365 D C 0.597 176.846 176.300 -0.084 0.000 1.152 365 D CA 1.819 55.747 54.000 -0.120 0.000 0.736 365 D CB -1.295 39.424 40.800 -0.134 0.000 1.084 365 D HN 1.082 nan 8.370 nan 0.000 0.429 366 G N -2.494 106.265 108.800 -0.069 0.000 2.162 366 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.260 366 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.260 366 G C 0.207 175.082 174.900 -0.041 0.000 0.976 366 G CA 0.873 45.947 45.100 -0.044 0.000 0.655 366 G HN 1.362 nan 8.290 nan 0.000 0.533 367 Y N -0.838 119.429 120.300 -0.056 0.000 2.581 367 Y HA 0.841 5.391 4.550 -0.000 0.000 0.345 367 Y C -2.646 173.229 175.900 -0.041 0.000 1.036 367 Y CA -2.268 55.805 58.100 -0.045 0.000 1.042 367 Y CB 0.859 39.290 38.460 -0.047 0.000 1.289 367 Y HN 0.101 nan 8.280 nan 0.000 0.471 368 P HA 0.011 nan 4.420 nan 0.000 0.263 368 P C -0.545 176.776 177.300 0.036 0.000 1.195 368 P CA 0.472 63.562 63.100 -0.016 0.000 0.762 368 P CB 0.169 31.844 31.700 -0.042 0.000 0.799 369 Y N 4.291 124.519 120.300 -0.119 0.000 2.734 369 Y HA 0.061 4.611 4.550 -0.001 0.000 0.353 369 Y C 1.205 177.028 175.900 -0.128 0.000 1.244 369 Y CA -0.329 57.688 58.100 -0.138 0.000 1.950 369 Y CB -0.856 37.495 38.460 -0.181 0.000 2.028 369 Y HN 0.345 nan 8.280 nan 0.000 0.421 370 K N -0.049 120.394 120.400 0.072 0.000 2.211 370 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 370 K C 1.799 178.357 176.600 -0.071 0.000 1.050 370 K CA 1.409 57.675 56.287 -0.036 0.000 0.945 370 K CB 0.168 32.632 32.500 -0.060 0.000 0.732 370 K HN 0.448 nan 8.250 nan 0.000 0.451 371 S N 0.691 116.371 115.700 -0.033 0.000 2.593 371 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 371 S C 0.673 175.100 174.600 -0.288 0.000 0.966 371 S CA -0.422 57.729 58.200 -0.081 0.000 0.914 371 S CB -0.101 63.106 63.200 0.011 0.000 0.776 371 S HN 0.142 nan 8.310 nan 0.000 0.523 372 R N 2.804 122.853 120.500 -0.752 0.000 2.484 372 R HA 0.168 4.508 4.340 -0.000 0.000 0.293 372 R C -2.791 173.088 176.300 -0.702 0.000 1.023 372 R CA -1.364 53.985 56.100 -1.252 0.000 1.037 372 R CB 0.084 29.168 30.300 -2.026 0.000 0.951 372 R HN 0.163 nan 8.270 nan 0.000 0.418 373 P HA 0.017 nan 4.420 nan 0.000 0.275 373 P C -1.138 176.092 177.300 -0.116 0.000 1.228 373 P CA -0.019 62.955 63.100 -0.209 0.000 0.786 373 P CB 0.342 31.913 31.700 -0.215 0.000 0.927 374 Y N 0.569 120.950 120.300 0.135 0.000 2.425 374 Y HA 0.065 4.615 4.550 -0.001 0.000 0.331 374 Y C 1.196 177.233 175.900 0.229 0.000 1.157 374 Y CA 0.497 58.747 58.100 0.250 0.000 1.372 374 Y CB 0.064 38.664 38.460 0.234 0.000 1.253 374 Y HN 0.268 nan 8.280 nan 0.000 0.536 375 D N 4.016 124.628 120.400 0.353 0.000 2.343 375 D HA 0.084 4.724 4.640 -0.000 0.000 0.255 375 D C 0.179 176.605 176.300 0.209 0.000 1.187 375 D CA 0.101 54.249 54.000 0.247 0.000 0.875 375 D CB 1.664 42.557 40.800 0.156 0.000 1.136 375 D HN 0.443 nan 8.370 nan 0.000 0.469 376 L N 1.959 123.262 121.223 0.134 0.000 2.347 376 L HA 0.268 4.607 4.340 -0.000 0.000 0.196 376 L C 0.173 177.169 176.870 0.209 0.000 1.072 376 L CA 0.719 55.672 54.840 0.188 0.000 0.817 376 L CB 0.099 42.224 42.059 0.110 0.000 1.029 376 L HN 0.295 nan 8.230 nan 0.000 0.478 377 F N 0.265 120.238 119.950 0.038 0.000 2.730 377 F HA 0.512 5.039 4.527 -0.000 0.000 0.335 377 F C -1.014 174.752 175.800 -0.056 0.000 1.212 377 F CA -1.100 56.937 58.000 0.063 0.000 1.016 377 F CB 1.055 40.173 39.000 0.196 0.000 1.290 377 F HN -0.279 nan 8.300 nan 0.000 0.495 378 L N 4.026 125.432 121.223 0.306 0.000 2.334 378 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 378 L C 1.341 178.327 176.870 0.192 0.000 1.020 378 L CA -0.540 54.382 54.840 0.137 0.000 0.812 378 L CB 1.900 44.004 42.059 0.075 0.000 1.264 378 L HN 0.687 nan 8.230 nan 0.000 0.439 379 S N -0.211 115.532 115.700 0.071 0.000 2.419 379 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 379 S C 1.312 175.943 174.600 0.052 0.000 1.019 379 S CA 1.282 59.485 58.200 0.006 0.000 0.982 379 S CB -0.259 62.943 63.200 0.003 0.000 0.789 379 S HN 0.749 nan 8.310 nan 0.000 0.490 380 E N 1.728 122.015 120.200 0.146 0.000 2.049 380 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 380 E C 2.073 178.787 176.600 0.190 0.000 1.007 380 E CA 1.609 58.108 56.400 0.164 0.000 0.809 380 E CB -0.400 29.466 29.700 0.277 0.000 0.749 380 E HN 0.821 nan 8.360 nan 0.000 0.450 381 E N 0.412 120.786 120.200 0.290 0.000 2.058 381 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 381 E C 2.024 178.783 176.600 0.265 0.000 0.997 381 E CA 1.369 57.967 56.400 0.330 0.000 0.801 381 E CB 0.054 29.878 29.700 0.208 0.000 0.746 381 E HN 0.088 nan 8.360 nan 0.000 0.450 382 V N 1.436 121.462 119.914 0.186 0.000 2.324 382 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 382 V C 2.296 178.316 176.094 -0.122 0.000 1.060 382 V CA 2.143 64.434 62.300 -0.016 0.000 1.042 382 V CB -0.744 30.948 31.823 -0.217 0.000 0.650 382 V HN 0.437 nan 8.190 nan 0.000 0.450 383 H N -1.232 117.783 119.070 -0.092 0.000 2.357 383 H HA -0.091 4.464 4.556 -0.001 0.000 0.301 383 H C 2.254 177.469 175.328 -0.189 0.000 1.082 383 H CA 1.840 57.761 56.048 -0.212 0.000 1.342 383 H CB -0.382 29.147 29.762 -0.388 0.000 1.389 383 H HN 0.456 nan 8.280 nan 0.000 0.511 384 F N 0.582 120.622 119.950 0.149 0.000 2.325 384 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 384 F C 2.551 178.374 175.800 0.039 0.000 1.090 384 F CA 0.313 58.377 58.000 0.106 0.000 1.392 384 F CB -0.648 38.420 39.000 0.113 0.000 1.053 384 F HN 0.002 nan 8.300 nan 0.000 0.521 385 L N -0.195 121.130 121.223 0.170 0.000 2.027 385 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 385 L C 2.359 179.186 176.870 -0.071 0.000 1.074 385 L CA 1.476 56.349 54.840 0.055 0.000 0.745 385 L CB -0.569 41.532 42.059 0.070 0.000 0.898 385 L HN 0.029 nan 8.230 nan 0.000 0.433 386 K N -0.083 120.232 120.400 -0.143 0.000 2.097 386 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 386 K C 2.233 178.523 176.600 -0.518 0.000 1.050 386 K CA 1.168 57.192 56.287 -0.438 0.000 0.938 386 K CB -0.233 32.050 32.500 -0.362 0.000 0.718 386 K HN 0.262 nan 8.250 nan 0.000 0.442 387 A N 1.732 124.483 122.820 -0.114 0.000 1.908 387 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 387 A C 2.101 179.721 177.584 0.059 0.000 1.181 387 A CA 1.770 53.845 52.037 0.063 0.000 0.627 387 A CB -0.455 18.682 19.000 0.228 0.000 0.818 387 A HN 0.425 nan 8.150 nan 0.000 0.445 388 E N -0.111 120.097 120.200 0.013 0.000 2.051 388 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 388 E C 1.940 178.448 176.600 -0.153 0.000 0.991 388 E CA 1.155 57.522 56.400 -0.056 0.000 0.799 388 E CB -0.238 29.409 29.700 -0.088 0.000 0.748 388 E HN 0.615 nan 8.360 nan 0.000 0.449 389 L N 0.100 121.202 121.223 -0.201 0.000 2.079 389 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 389 L C 2.415 179.315 176.870 0.051 0.000 1.081 389 L CA 1.078 55.819 54.840 -0.164 0.000 0.752 389 L CB -0.475 41.479 42.059 -0.174 0.000 0.896 389 L HN 0.243 nan 8.230 nan 0.000 0.433 390 Y N -0.483 119.843 120.300 0.043 0.000 2.286 390 Y HA -0.003 4.547 4.550 -0.001 0.000 0.293 390 Y C 2.565 178.508 175.900 0.072 0.000 1.124 390 Y CA 0.302 58.440 58.100 0.064 0.000 1.178 390 Y CB -1.069 37.423 38.460 0.054 0.000 1.010 390 Y HN 0.074 nan 8.280 nan 0.000 0.536 391 A N 0.255 123.203 122.820 0.213 0.000 1.968 391 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 391 A C 2.107 179.749 177.584 0.096 0.000 1.169 391 A CA 0.975 53.114 52.037 0.170 0.000 0.638 391 A CB -0.410 18.698 19.000 0.180 0.000 0.812 391 A HN 0.365 nan 8.150 nan 0.000 0.446 392 R N -1.241 119.276 120.500 0.028 0.000 2.310 392 R HA 0.202 4.542 4.340 -0.000 0.000 0.202 392 R C 1.195 177.647 176.300 0.253 0.000 0.933 392 R CA 0.477 56.585 56.100 0.013 0.000 1.054 392 R CB -0.045 30.039 30.300 -0.360 0.000 0.985 392 R HN 0.621 nan 8.270 nan 0.000 0.489 393 G N 0.621 109.570 108.800 0.248 0.000 2.155 393 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.257 393 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.257 393 G C 0.499 175.609 174.900 0.349 0.000 0.983 393 G CA 0.125 45.382 45.100 0.261 0.000 0.676 393 G HN 0.270 nan 8.290 nan 0.000 0.528 394 F N 0.060 120.059 119.950 0.081 0.000 2.146 394 F HA 0.343 4.870 4.527 -0.001 0.000 0.298 394 F C 1.792 177.644 175.800 0.088 0.000 1.096 394 F CA 0.747 58.786 58.000 0.065 0.000 1.275 394 F CB 0.020 39.044 39.000 0.041 0.000 1.008 394 F HN 0.218 nan 8.300 nan 0.000 0.480 395 I N -1.006 119.773 120.570 0.348 0.000 2.647 395 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 395 I C -0.291 176.008 176.117 0.303 0.000 1.078 395 I CA -1.393 60.087 61.300 0.300 0.000 1.048 395 I CB 1.808 40.010 38.000 0.336 0.000 1.239 395 I HN -0.221 nan 8.210 nan 0.000 0.421 396 A N 3.997 126.896 122.820 0.132 0.000 2.492 396 A HA 0.727 5.047 4.320 -0.000 0.000 0.254 396 A C 0.361 177.775 177.584 -0.283 0.000 1.091 396 A CA 0.513 52.542 52.037 -0.013 0.000 0.768 396 A CB -0.147 18.841 19.000 -0.019 0.000 1.028 396 A HN 1.039 nan 8.150 nan 0.000 0.498 397 G N 0.885 109.366 108.800 -0.532 0.000 2.328 397 G HA2 0.400 4.360 3.960 -0.000 0.000 0.295 397 G HA3 0.400 4.360 3.960 -0.000 0.000 0.295 397 G C -1.788 172.704 174.900 -0.680 0.000 1.413 397 G CA -0.639 43.791 45.100 -1.117 0.000 0.817 397 G HN 0.604 nan 8.290 nan 0.000 0.546 398 D N 0.660 120.776 120.400 -0.473 0.000 2.422 398 D HA 0.528 5.167 4.640 -0.000 0.000 0.227 398 D C 1.356 177.678 176.300 0.037 0.000 1.190 398 D CA 0.420 54.337 54.000 -0.139 0.000 0.905 398 D CB 1.176 41.923 40.800 -0.087 0.000 1.034 398 D HN 0.581 nan 8.370 nan 0.000 0.507 399 A N 4.892 127.770 122.820 0.096 0.000 1.898 399 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 399 A C 2.040 179.499 177.584 -0.208 0.000 1.181 399 A CA 1.255 53.367 52.037 0.125 0.000 0.620 399 A CB -0.270 18.848 19.000 0.197 0.000 0.819 399 A HN 0.586 nan 8.150 nan 0.000 0.442 400 K N -0.316 119.858 120.400 -0.377 0.000 2.032 400 K HA -0.166 4.153 4.320 -0.000 0.000 0.209 400 K C 2.358 178.826 176.600 -0.221 0.000 1.048 400 K CA 1.733 57.659 56.287 -0.602 0.000 0.927 400 K CB -0.291 32.078 32.500 -0.220 0.000 0.712 400 K HN 0.406 nan 8.250 nan 0.000 0.441 401 S N 0.418 116.058 115.700 -0.100 0.000 2.382 401 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 401 S C 1.744 176.298 174.600 -0.076 0.000 1.027 401 S CA 1.238 59.401 58.200 -0.063 0.000 0.991 401 S CB -0.228 62.950 63.200 -0.037 0.000 0.823 401 S HN 0.324 nan 8.310 nan 0.000 0.469 402 E N -0.053 120.141 120.200 -0.011 0.000 2.072 402 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 402 E C 1.733 178.265 176.600 -0.114 0.000 0.985 402 E CA 1.061 57.460 56.400 -0.002 0.000 0.801 402 E CB -0.606 29.181 29.700 0.144 0.000 0.750 402 E HN 0.809 nan 8.360 nan 0.000 0.452 403 Y N 2.235 122.428 120.300 -0.179 0.000 2.097 403 Y HA -0.214 4.336 4.550 -0.001 0.000 0.282 403 Y C 2.050 177.896 175.900 -0.090 0.000 1.152 403 Y CA 2.111 60.162 58.100 -0.083 0.000 1.136 403 Y CB -0.067 38.290 38.460 -0.172 0.000 0.975 403 Y HN 0.020 nan 8.280 nan 0.000 0.498 404 E N 0.063 120.195 120.200 -0.113 0.000 2.106 404 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 404 E C 2.349 178.779 176.600 -0.283 0.000 0.984 404 E CA 0.850 57.147 56.400 -0.172 0.000 0.806 404 E CB -0.330 29.351 29.700 -0.032 0.000 0.750 404 E HN 0.598 nan 8.360 nan 0.000 0.458 405 A N 1.225 123.823 122.820 -0.369 0.000 1.972 405 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 405 A C 2.367 179.549 177.584 -0.670 0.000 1.169 405 A CA 1.610 53.312 52.037 -0.559 0.000 0.635 405 A CB -0.905 17.609 19.000 -0.810 0.000 0.810 405 A HN 0.351 nan 8.150 nan 0.000 0.446 406 G N -0.606 107.759 108.800 -0.726 0.000 2.394 406 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 406 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 406 G C 1.476 176.170 174.900 -0.343 0.000 1.165 406 G CA 1.157 45.758 45.100 -0.832 0.000 0.784 406 G HN 0.305 nan 8.290 nan 0.000 0.535 407 V N 0.716 120.519 119.914 -0.186 0.000 2.358 407 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 407 V C 2.888 179.014 176.094 0.053 0.000 1.047 407 V CA 1.850 64.202 62.300 0.086 0.000 1.035 407 V CB -0.481 31.305 31.823 -0.061 0.000 0.658 407 V HN 0.289 nan 8.190 nan 0.000 0.452 408 R N 0.244 120.685 120.500 -0.099 0.000 2.092 408 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 408 R C 2.398 178.715 176.300 0.027 0.000 1.119 408 R CA 1.373 57.430 56.100 -0.072 0.000 0.970 408 R CB -0.520 29.706 30.300 -0.124 0.000 0.864 408 R HN 0.530 nan 8.270 nan 0.000 0.440 409 A N 0.073 122.894 122.820 0.002 0.000 2.015 409 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 409 A C 2.134 179.789 177.584 0.117 0.000 1.163 409 A CA 1.559 53.626 52.037 0.051 0.000 0.646 409 A CB -0.330 18.704 19.000 0.057 0.000 0.806 409 A HN 0.268 nan 8.150 nan 0.000 0.448 410 S N -1.505 114.317 115.700 0.203 0.000 2.377 410 S HA -0.042 4.428 4.470 -0.000 0.000 0.223 410 S C 1.620 176.401 174.600 0.303 0.000 1.030 410 S CA 0.971 59.338 58.200 0.277 0.000 0.970 410 S CB -0.473 62.947 63.200 0.366 0.000 0.830 410 S HN 0.443 nan 8.310 nan 0.000 0.473 411 F N 2.046 122.039 119.950 0.071 0.000 2.234 411 F HA 0.146 4.673 4.527 -0.001 0.000 0.299 411 F C 2.487 178.312 175.800 0.042 0.000 1.087 411 F CA 0.677 58.703 58.000 0.044 0.000 1.340 411 F CB -0.777 38.197 39.000 -0.044 0.000 1.031 411 F HN 0.279 nan 8.300 nan 0.000 0.500 412 A N -0.770 122.159 122.820 0.181 0.000 1.898 412 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 412 A C 2.260 179.847 177.584 0.004 0.000 1.181 412 A CA 2.079 54.161 52.037 0.075 0.000 0.620 412 A CB -1.226 17.802 19.000 0.048 0.000 0.819 412 A HN 0.305 nan 8.150 nan 0.000 0.442 413 T N -1.597 112.935 114.554 -0.036 0.000 2.788 413 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 413 T C 1.095 175.550 174.700 -0.409 0.000 1.044 413 T CA 1.500 63.463 62.100 -0.229 0.000 1.139 413 T CB -0.320 68.382 68.868 -0.278 0.000 0.867 413 T HN 0.744 nan 8.240 nan 0.000 0.454 414 W N 0.670 121.912 121.300 -0.097 0.000 3.316 414 W HA 0.447 5.107 4.660 -0.000 0.000 0.327 414 W C 1.410 177.853 176.519 -0.128 0.000 1.232 414 W CA -0.233 57.021 57.345 -0.151 0.000 1.805 414 W CB -0.063 29.245 29.460 -0.253 0.000 1.090 414 W HN 0.322 nan 8.180 nan 0.000 0.654 415 G N 1.293 110.124 108.800 0.052 0.000 2.273 415 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 415 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 415 G C 0.103 175.028 174.900 0.042 0.000 1.047 415 G CA 0.552 45.671 45.100 0.031 0.000 0.869 415 G HN 0.661 nan 8.290 nan 0.000 0.502 416 V N -3.798 116.159 119.914 0.071 0.000 2.838 416 V HA 0.433 4.553 4.120 -0.000 0.000 0.363 416 V C 1.588 177.836 176.094 0.257 0.000 1.324 416 V CA 0.758 63.115 62.300 0.096 0.000 1.220 416 V CB -0.041 31.758 31.823 -0.041 0.000 1.328 416 V HN 0.125 nan 8.190 nan 0.000 0.595 417 T N 1.756 116.414 114.554 0.174 0.000 2.759 417 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 417 T C 2.049 176.803 174.700 0.090 0.000 1.042 417 T CA 2.390 64.572 62.100 0.138 0.000 1.140 417 T CB -0.218 68.693 68.868 0.073 0.000 0.864 417 T HN 0.894 nan 8.240 nan 0.000 0.455 418 S N 1.211 116.958 115.700 0.077 0.000 2.500 418 S HA -0.050 4.420 4.470 -0.000 0.000 0.239 418 S C 1.537 176.177 174.600 0.066 0.000 0.989 418 S CA 0.614 58.845 58.200 0.052 0.000 0.951 418 S CB -0.142 63.080 63.200 0.037 0.000 0.759 418 S HN 0.427 nan 8.310 nan 0.000 0.523 419 E N 0.285 120.558 120.200 0.122 0.000 2.473 419 E HA 0.222 4.572 4.350 -0.000 0.000 0.204 419 E C 1.889 178.530 176.600 0.068 0.000 0.994 419 E CA 0.192 56.681 56.400 0.149 0.000 0.945 419 E CB -0.158 29.684 29.700 0.236 0.000 0.990 419 E HN 0.405 nan 8.360 nan 0.000 0.493 420 V N 2.006 121.854 119.914 -0.111 0.000 2.490 420 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 420 V C 1.408 177.379 176.094 -0.203 0.000 1.061 420 V CA 2.017 63.996 62.300 -0.534 0.000 1.064 420 V CB -0.105 31.329 31.823 -0.647 0.000 0.670 420 V HN 0.052 nan 8.190 nan 0.000 0.461 421 D N 0.095 120.448 120.400 -0.078 0.000 2.097 421 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 421 D C 1.920 178.227 176.300 0.013 0.000 0.989 421 D CA 1.717 55.701 54.000 -0.027 0.000 0.827 421 D CB -0.368 40.425 40.800 -0.011 0.000 0.966 421 D HN 0.486 nan 8.370 nan 0.000 0.456 422 D N -0.683 119.740 120.400 0.038 0.000 2.178 422 D HA -0.141 4.498 4.640 -0.000 0.000 0.202 422 D C 1.925 178.278 176.300 0.088 0.000 0.974 422 D CA 0.440 54.476 54.000 0.060 0.000 0.841 422 D CB -0.351 40.491 40.800 0.070 0.000 0.953 422 D HN 0.300 nan 8.370 nan 0.000 0.478 423 Y N 1.458 121.737 120.300 -0.034 0.000 2.114 423 Y HA -0.151 4.398 4.550 -0.000 0.000 0.284 423 Y C 2.220 178.116 175.900 -0.007 0.000 1.143 423 Y CA 1.378 59.468 58.100 -0.017 0.000 1.135 423 Y CB -0.294 38.097 38.460 -0.115 0.000 0.980 423 Y HN -0.121 nan 8.280 nan 0.000 0.499 424 L N -0.389 120.904 121.223 0.117 0.000 2.275 424 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 424 L C 2.122 179.029 176.870 0.063 0.000 1.119 424 L CA 1.703 56.605 54.840 0.103 0.000 0.790 424 L CB -0.677 41.435 42.059 0.089 0.000 0.919 424 L HN 0.412 nan 8.230 nan 0.000 0.443 425 T N -5.244 109.330 114.554 0.032 0.000 3.086 425 T HA 0.048 4.397 4.350 -0.000 0.000 0.250 425 T C 0.851 175.554 174.700 0.004 0.000 1.074 425 T CA -0.155 61.960 62.100 0.025 0.000 0.988 425 T CB 0.183 69.066 68.868 0.025 0.000 0.988 425 T HN 0.076 nan 8.240 nan 0.000 0.530 426 S N 1.965 117.649 115.700 -0.027 0.000 2.537 426 S HA 0.369 4.839 4.470 -0.000 0.000 0.275 426 S C 1.298 175.869 174.600 -0.048 0.000 1.272 426 S CA -0.212 57.962 58.200 -0.042 0.000 1.050 426 S CB 0.979 64.136 63.200 -0.071 0.000 0.961 426 S HN 0.529 nan 8.310 nan 0.000 0.496 427 T N 1.025 115.562 114.554 -0.028 0.000 3.122 427 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 427 T C 0.056 174.741 174.700 -0.024 0.000 1.067 427 T CA -0.354 61.731 62.100 -0.025 0.000 0.966 427 T CB -0.098 68.762 68.868 -0.014 0.000 1.002 427 T HN 0.546 nan 8.240 nan 0.000 0.542 428 E N 2.502 122.686 120.200 -0.028 0.000 2.417 428 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 428 E C -0.220 176.371 176.600 -0.015 0.000 1.000 428 E CA 0.310 56.703 56.400 -0.013 0.000 0.919 428 E CB 0.778 30.477 29.700 -0.002 0.000 0.955 428 E HN 0.568 nan 8.360 nan 0.000 0.455 429 K N 2.743 123.144 120.400 0.001 0.000 2.143 429 K HA 0.128 4.448 4.320 -0.000 0.000 0.272 429 K C 0.527 177.143 176.600 0.026 0.000 1.001 429 K CA -0.761 55.530 56.287 0.007 0.000 0.915 429 K CB 0.726 33.229 32.500 0.005 0.000 1.047 429 K HN 0.455 nan 8.250 nan 0.000 0.458 430 N N 0.813 119.534 118.700 0.036 0.000 2.285 430 N HA -0.059 4.681 4.740 -0.000 0.000 0.262 430 N C 0.225 175.760 175.510 0.043 0.000 1.299 430 N CA -0.012 53.072 53.050 0.056 0.000 0.930 430 N CB 0.262 38.792 38.487 0.072 0.000 1.157 430 N HN 0.528 nan 8.380 nan 0.000 0.532 431 E N -1.583 118.645 120.200 0.047 0.000 2.511 431 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 431 E C 0.622 177.237 176.600 0.025 0.000 1.066 431 E CA 0.458 56.879 56.400 0.036 0.000 0.871 431 E CB -0.110 29.614 29.700 0.039 0.000 0.863 431 E HN 0.661 nan 8.360 nan 0.000 0.520 432 A N 0.069 122.902 122.820 0.021 0.000 2.267 432 A HA 0.324 4.644 4.320 -0.000 0.000 0.213 432 A C 1.701 179.292 177.584 0.011 0.000 1.192 432 A CA 0.660 52.704 52.037 0.012 0.000 0.851 432 A CB 0.136 19.136 19.000 -0.001 0.000 0.881 432 A HN 0.296 nan 8.150 nan 0.000 0.494 433 G N -1.274 107.534 108.800 0.013 0.000 2.157 433 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.239 433 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.239 433 G C 0.257 175.159 174.900 0.003 0.000 0.982 433 G CA 0.293 45.397 45.100 0.008 0.000 0.650 433 G HN 0.664 nan 8.290 nan 0.000 0.527 434 T N 1.691 116.251 114.554 0.009 0.000 2.806 434 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 434 T C 0.572 175.278 174.700 0.011 0.000 0.966 434 T CA 0.375 62.480 62.100 0.008 0.000 1.060 434 T CB 1.684 70.566 68.868 0.023 0.000 0.927 434 T HN 1.050 nan 8.240 nan 0.000 0.485 435 S N 1.516 117.212 115.700 -0.006 0.000 2.651 435 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 435 S C 1.365 175.966 174.600 0.001 0.000 1.141 435 S CA -0.582 57.606 58.200 -0.020 0.000 1.027 435 S CB 1.536 64.717 63.200 -0.033 0.000 1.043 435 S HN 0.721 nan 8.310 nan 0.000 0.530 436 A N 0.871 123.657 122.820 -0.056 0.000 1.970 436 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 436 A C 1.425 179.106 177.584 0.161 0.000 1.170 436 A CA 0.358 52.407 52.037 0.020 0.000 0.645 436 A CB -0.483 18.256 19.000 -0.435 0.000 0.816 436 A HN 0.832 nan 8.150 nan 0.000 0.447 437 R N -0.291 120.240 120.500 0.051 0.000 2.446 437 R HA 0.003 4.342 4.340 -0.000 0.000 0.325 437 R C 0.641 176.974 176.300 0.055 0.000 0.997 437 R CA -0.063 56.086 56.100 0.082 0.000 1.010 437 R CB -0.114 30.201 30.300 0.026 0.000 0.946 437 R HN 0.536 nan 8.270 nan 0.000 0.422 438 Y N 3.951 124.229 120.300 -0.036 0.000 2.224 438 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 438 Y C 1.208 177.032 175.900 -0.127 0.000 1.146 438 Y CA 2.036 60.002 58.100 -0.224 0.000 1.182 438 Y CB 0.327 38.629 38.460 -0.263 0.000 0.983 438 Y HN 0.687 nan 8.280 nan 0.000 0.524 439 D N -0.324 120.084 120.400 0.012 0.000 2.269 439 D HA -0.110 4.529 4.640 -0.000 0.000 0.208 439 D C 0.261 176.510 176.300 -0.085 0.000 0.963 439 D CA 0.998 54.980 54.000 -0.031 0.000 0.864 439 D CB -0.446 40.377 40.800 0.038 0.000 0.936 439 D HN 0.356 nan 8.370 nan 0.000 0.505 440 D N 0.976 121.327 120.400 -0.082 0.000 2.508 440 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 440 D C 0.066 176.296 176.300 -0.117 0.000 1.171 440 D CA 0.066 54.020 54.000 -0.076 0.000 1.006 440 D CB -0.090 40.682 40.800 -0.046 0.000 1.073 440 D HN -0.031 nan 8.370 nan 0.000 0.513 441 Q N 1.411 121.133 119.800 -0.130 0.000 2.201 441 Q HA 0.228 4.567 4.340 -0.000 0.000 0.236 441 Q C 0.258 176.207 176.000 -0.084 0.000 0.857 441 Q CA -0.159 55.558 55.803 -0.144 0.000 1.025 441 Q CB 0.843 29.466 28.738 -0.190 0.000 1.124 441 Q HN 0.574 nan 8.270 nan 0.000 0.473 442 Q N 0.347 120.110 119.800 -0.061 0.000 2.256 442 Q HA 0.655 4.995 4.340 -0.000 0.000 0.257 442 Q C 0.266 176.248 176.000 -0.031 0.000 0.936 442 Q CA -0.070 55.710 55.803 -0.039 0.000 0.903 442 Q CB 1.438 30.158 28.738 -0.029 0.000 1.263 442 Q HN 0.434 nan 8.270 nan 0.000 0.440 443 G N -0.487 108.299 108.800 -0.022 0.000 2.587 443 G HA2 0.493 4.453 3.960 -0.000 0.000 0.686 443 G HA3 0.493 4.453 3.960 -0.000 0.000 0.686 443 G C 0.011 174.903 174.900 -0.012 0.000 1.236 443 G CA -0.182 44.909 45.100 -0.015 0.000 0.820 443 G HN 2.062 nan 8.290 nan 0.000 0.645 444 A N 0.053 122.870 122.820 -0.005 0.000 2.492 444 A HA 0.698 5.017 4.320 -0.000 0.000 0.254 444 A C 1.887 179.471 177.584 -0.001 0.000 1.091 444 A CA 1.972 54.008 52.037 -0.001 0.000 0.768 444 A CB -0.053 18.949 19.000 0.004 0.000 1.028 444 A HN 2.945 nan 8.150 nan 0.000 0.498 445 G N 1.924 110.724 108.800 0.001 0.000 2.143 445 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.249 445 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.249 445 G C 0.420 175.315 174.900 -0.009 0.000 0.981 445 G CA 0.529 45.630 45.100 0.001 0.000 0.665 445 G HN 0.900 nan 8.290 nan 0.000 0.528 446 N N 0.850 119.537 118.700 -0.021 0.000 2.275 446 N HA 0.219 4.958 4.740 -0.000 0.000 0.236 446 N C 1.075 176.540 175.510 -0.076 0.000 1.154 446 N CA 0.875 53.899 53.050 -0.044 0.000 0.866 446 N CB 0.196 38.657 38.487 -0.044 0.000 1.093 446 N HN 0.665 nan 8.380 nan 0.000 0.515 447 T N -3.548 110.972 114.554 -0.057 0.000 2.860 447 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 447 T C 1.617 176.235 174.700 -0.136 0.000 1.045 447 T CA -0.095 61.959 62.100 -0.076 0.000 1.071 447 T CB 1.367 70.225 68.868 -0.016 0.000 0.985 447 T HN 0.078 nan 8.240 nan 0.000 0.537 448 A N 1.320 124.021 122.820 -0.199 0.000 1.908 448 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 448 A C 2.155 179.683 177.584 -0.093 0.000 1.181 448 A CA 1.645 53.498 52.037 -0.306 0.000 0.627 448 A CB -1.002 17.825 19.000 -0.288 0.000 0.818 448 A HN 0.840 nan 8.150 nan 0.000 0.445 449 L N 0.005 121.201 121.223 -0.045 0.000 2.093 449 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 449 L C 2.125 178.992 176.870 -0.005 0.000 1.085 449 L CA 2.289 57.110 54.840 -0.031 0.000 0.755 449 L CB -0.643 41.347 42.059 -0.115 0.000 0.904 449 L HN 0.520 nan 8.230 nan 0.000 0.435 450 E N -0.620 119.577 120.200 -0.005 0.000 2.110 450 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 450 E C 2.087 178.704 176.600 0.030 0.000 0.988 450 E CA 1.279 57.684 56.400 0.008 0.000 0.804 450 E CB -0.034 29.669 29.700 0.004 0.000 0.745 450 E HN 0.515 nan 8.360 nan 0.000 0.458 451 K N 0.511 120.926 120.400 0.026 0.000 2.026 451 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 451 K C 2.164 178.944 176.600 0.299 0.000 1.048 451 K CA 1.169 57.526 56.287 0.117 0.000 0.929 451 K CB -0.158 32.304 32.500 -0.062 0.000 0.713 451 K HN 0.102 nan 8.250 nan 0.000 0.439 452 I N 1.202 121.942 120.570 0.284 0.000 2.163 452 I HA -0.291 3.878 4.170 -0.000 0.000 0.243 452 I C 2.143 178.281 176.117 0.035 0.000 1.085 452 I CA 1.024 62.536 61.300 0.353 0.000 1.347 452 I CB -0.315 37.890 38.000 0.342 0.000 1.044 452 I HN 0.124 nan 8.210 nan 0.000 0.408 453 I N 0.416 121.001 120.570 0.025 0.000 2.315 453 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 453 I C 2.596 178.701 176.117 -0.019 0.000 1.117 453 I CA 1.574 62.863 61.300 -0.019 0.000 1.404 453 I CB -1.754 36.245 38.000 -0.001 0.000 1.071 453 I HN 0.253 nan 8.210 nan 0.000 0.419 454 T N 0.861 115.420 114.554 0.008 0.000 2.708 454 T HA -0.175 4.174 4.350 -0.000 0.000 0.266 454 T C 1.882 176.606 174.700 0.040 0.000 1.037 454 T CA 1.211 63.329 62.100 0.031 0.000 1.146 454 T CB -0.097 68.809 68.868 0.063 0.000 0.865 454 T HN 0.293 nan 8.240 nan 0.000 0.435 455 Q N 0.655 120.427 119.800 -0.046 0.000 2.172 455 Q HA 0.057 4.396 4.340 -0.000 0.000 0.200 455 Q C 2.262 177.886 176.000 -0.627 0.000 0.964 455 Q CA 0.960 56.643 55.803 -0.201 0.000 0.855 455 Q CB -0.247 28.407 28.738 -0.140 0.000 0.918 455 Q HN 0.501 nan 8.270 nan 0.000 0.444 456 K N -0.144 119.731 120.400 -0.876 0.000 2.097 456 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 456 K C 2.021 178.548 176.600 -0.122 0.000 1.050 456 K CA 0.812 56.712 56.287 -0.646 0.000 0.938 456 K CB -0.115 32.166 32.500 -0.366 0.000 0.718 456 K HN 0.096 nan 8.250 nan 0.000 0.442 457 Y N 1.510 121.724 120.300 -0.143 0.000 2.114 457 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 457 Y C 1.836 177.734 175.900 -0.002 0.000 1.143 457 Y CA 1.846 59.923 58.100 -0.037 0.000 1.135 457 Y CB -0.165 38.284 38.460 -0.018 0.000 0.980 457 Y HN -0.020 nan 8.280 nan 0.000 0.499 458 I N 0.327 121.033 120.570 0.227 0.000 2.264 458 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 458 I C 2.539 178.688 176.117 0.053 0.000 1.111 458 I CA 1.319 62.698 61.300 0.132 0.000 1.382 458 I CB -0.748 37.334 38.000 0.137 0.000 1.060 458 I HN 0.342 nan 8.210 nan 0.000 0.418 459 A N 0.549 123.426 122.820 0.096 0.000 2.172 459 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 459 A C 2.198 179.876 177.584 0.157 0.000 1.154 459 A CA 1.512 53.669 52.037 0.201 0.000 0.701 459 A CB -0.867 18.321 19.000 0.312 0.000 0.789 459 A HN 0.495 nan 8.150 nan 0.000 0.465 460 G N -0.938 107.885 108.800 0.038 0.000 3.126 460 G HA2 0.353 4.312 3.960 -0.000 0.000 0.224 460 G HA3 0.353 4.312 3.960 -0.000 0.000 0.224 460 G C 0.400 175.266 174.900 -0.056 0.000 1.142 460 G CA -0.293 44.799 45.100 -0.014 0.000 0.759 460 G HN 0.400 nan 8.290 nan 0.000 0.550 461 I N 2.054 122.576 120.570 -0.079 0.000 2.517 461 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 461 I C -1.221 174.854 176.117 -0.070 0.000 1.106 461 I CA -1.293 59.943 61.300 -0.107 0.000 1.402 461 I CB 1.920 39.848 38.000 -0.120 0.000 1.399 461 I HN -0.009 nan 8.210 nan 0.000 0.535 462 P HA 0.131 nan 4.420 nan 0.000 0.286 462 P C 0.487 177.877 177.300 0.150 0.000 1.269 462 P CA 0.158 63.288 63.100 0.049 0.000 0.908 462 P CB 0.488 32.227 31.700 0.065 0.000 1.395 463 D N 0.095 120.619 120.400 0.207 0.000 2.264 463 D HA -0.033 4.606 4.640 -0.000 0.000 0.208 463 D C 1.117 177.517 176.300 0.167 0.000 0.966 463 D CA 0.845 55.008 54.000 0.273 0.000 0.864 463 D CB -0.009 40.987 40.800 0.328 0.000 0.933 463 D HN 0.123 nan 8.370 nan 0.000 0.499 464 L N 0.584 121.856 121.223 0.081 0.000 2.851 464 L HA 0.304 4.644 4.340 -0.000 0.000 0.237 464 L C 1.808 178.685 176.870 0.012 0.000 1.257 464 L CA -0.062 54.794 54.840 0.028 0.000 1.061 464 L CB -0.881 41.165 42.059 -0.022 0.000 1.372 464 L HN -0.126 nan 8.230 nan 0.000 0.493 465 A N 0.034 122.882 122.820 0.046 0.000 1.948 465 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 465 A C 2.224 179.893 177.584 0.141 0.000 1.177 465 A CA 1.774 53.845 52.037 0.057 0.000 0.636 465 A CB -0.166 18.872 19.000 0.064 0.000 0.815 465 A HN 0.434 nan 8.150 nan 0.000 0.449 466 Q N -0.290 119.594 119.800 0.140 0.000 2.084 466 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 466 Q C 1.814 177.899 176.000 0.142 0.000 0.978 466 Q CA 1.933 57.853 55.803 0.195 0.000 0.844 466 Q CB -0.208 28.588 28.738 0.098 0.000 0.898 466 Q HN 0.620 nan 8.270 nan 0.000 0.426 467 E N -0.992 119.237 120.200 0.048 0.000 2.208 467 E HA -0.033 4.316 4.350 -0.000 0.000 0.193 467 E C 1.808 178.445 176.600 0.061 0.000 0.988 467 E CA 0.985 57.384 56.400 -0.002 0.000 0.828 467 E CB -0.442 29.213 29.700 -0.074 0.000 0.763 467 E HN 0.528 nan 8.360 nan 0.000 0.478 468 G N 0.133 108.988 108.800 0.091 0.000 2.402 468 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 468 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 468 G C 1.359 176.451 174.900 0.319 0.000 1.162 468 G CA 0.545 45.742 45.100 0.162 0.000 0.777 468 G HN 0.296 nan 8.290 nan 0.000 0.539 469 W N 2.124 123.497 121.300 0.122 0.000 2.436 469 W HA 0.048 4.708 4.660 -0.001 0.000 0.284 469 W C 2.076 178.705 176.519 0.182 0.000 1.225 469 W CA 0.768 58.212 57.345 0.166 0.000 1.271 469 W CB -0.287 29.293 29.460 0.200 0.000 1.114 469 W HN 0.102 nan 8.180 nan 0.000 0.559 470 N N 0.614 119.414 118.700 0.166 0.000 2.084 470 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 470 N C 1.182 176.733 175.510 0.067 0.000 1.030 470 N CA 2.034 55.093 53.050 0.014 0.000 0.849 470 N CB -0.837 37.544 38.487 -0.176 0.000 1.012 470 N HN 0.128 nan 8.380 nan 0.000 0.423 471 D N 0.303 120.746 120.400 0.071 0.000 2.224 471 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 471 D C 1.813 178.177 176.300 0.107 0.000 0.965 471 D CA 0.753 54.795 54.000 0.071 0.000 0.852 471 D CB 0.031 40.867 40.800 0.061 0.000 0.947 471 D HN 0.150 nan 8.370 nan 0.000 0.494 472 K N 1.120 121.608 120.400 0.147 0.000 2.155 472 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 472 K C 1.908 178.572 176.600 0.106 0.000 1.052 472 K CA 0.854 57.201 56.287 0.101 0.000 0.948 472 K CB 0.096 32.683 32.500 0.145 0.000 0.728 472 K HN -0.047 nan 8.250 nan 0.000 0.448 473 R N -0.677 119.912 120.500 0.148 0.000 2.119 473 R HA 0.075 4.415 4.340 -0.000 0.000 0.222 473 R C 2.424 178.822 176.300 0.165 0.000 1.088 473 R CA 1.123 57.287 56.100 0.107 0.000 0.984 473 R CB -0.109 30.178 30.300 -0.022 0.000 0.884 473 R HN 0.115 nan 8.270 nan 0.000 0.447 474 R N 0.436 121.100 120.500 0.273 0.000 2.093 474 R HA 0.025 4.364 4.340 -0.000 0.000 0.224 474 R C 1.283 177.687 176.300 0.173 0.000 1.101 474 R CA 1.110 57.368 56.100 0.263 0.000 0.979 474 R CB 0.267 30.692 30.300 0.209 0.000 0.877 474 R HN 0.159 nan 8.270 nan 0.000 0.441 475 L N -0.525 120.785 121.223 0.146 0.000 3.086 475 L HA 0.216 4.555 4.340 -0.000 0.000 0.274 475 L C 0.128 177.095 176.870 0.161 0.000 1.184 475 L CA -0.236 54.721 54.840 0.195 0.000 1.002 475 L CB 0.547 42.664 42.059 0.096 0.000 1.383 475 L HN 0.201 nan 8.230 nan 0.000 0.582 476 N N 1.099 119.850 118.700 0.085 0.000 2.741 476 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 476 N C -0.773 174.710 175.510 -0.044 0.000 1.115 476 N CA 0.825 53.879 53.050 0.007 0.000 0.724 476 N CB -1.135 37.377 38.487 0.042 0.000 1.090 476 N HN 0.317 nan 8.380 nan 0.000 0.558 477 L N -0.173 121.041 121.223 -0.016 0.000 2.342 477 L HA 0.680 5.020 4.340 -0.000 0.000 0.271 477 L C -1.815 175.016 176.870 -0.064 0.000 1.008 477 L CA -1.888 52.928 54.840 -0.041 0.000 0.818 477 L CB 1.966 44.029 42.059 0.005 0.000 1.296 477 L HN -0.079 nan 8.230 nan 0.000 0.427 478 P HA 0.087 nan 4.420 nan 0.000 0.289 478 P C -0.890 176.282 177.300 -0.212 0.000 1.299 478 P CA -0.743 62.242 63.100 -0.193 0.000 0.766 478 P CB 0.602 32.115 31.700 -0.311 0.000 1.226 479 R N 0.647 121.056 120.500 -0.152 0.000 2.484 479 R HA 0.199 4.538 4.340 -0.000 0.000 0.293 479 R C -0.710 175.500 176.300 -0.150 0.000 1.023 479 R CA 0.272 56.303 56.100 -0.115 0.000 1.037 479 R CB -0.732 29.540 30.300 -0.047 0.000 0.951 479 R HN 0.432 nan 8.270 nan 0.000 0.418 480 L N 3.310 124.450 121.223 -0.139 0.000 2.370 480 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 480 L C -0.496 176.487 176.870 0.190 0.000 1.002 480 L CA -1.256 53.551 54.840 -0.055 0.000 0.818 480 L CB 2.157 44.110 42.059 -0.176 0.000 1.325 480 L HN 0.548 nan 8.230 nan 0.000 0.418 481 D N 1.254 121.768 120.400 0.190 0.000 2.414 481 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 481 D C -0.158 176.338 176.300 0.327 0.000 1.129 481 D CA -0.067 54.066 54.000 0.222 0.000 0.885 481 D CB 1.655 42.545 40.800 0.151 0.000 1.198 481 D HN -0.010 nan 8.370 nan 0.000 0.437 482 V N 1.854 121.876 119.914 0.180 0.000 2.637 482 V HA 0.252 4.371 4.120 -0.000 0.000 0.296 482 V C 0.858 176.956 176.094 0.007 0.000 1.046 482 V CA -0.739 61.524 62.300 -0.062 0.000 1.066 482 V CB 0.919 32.627 31.823 -0.192 0.000 0.968 482 V HN 0.690 nan 8.190 nan 0.000 0.483 483 A N 4.722 127.527 122.820 -0.025 0.000 2.540 483 A HA 0.251 4.570 4.320 -0.000 0.000 0.239 483 A C 1.309 178.804 177.584 -0.149 0.000 1.061 483 A CA -0.068 51.930 52.037 -0.065 0.000 0.758 483 A CB 0.195 18.992 19.000 -0.338 0.000 0.991 483 A HN 0.795 nan 8.150 nan 0.000 0.502 484 V N 1.705 121.550 119.914 -0.115 0.000 2.287 484 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 484 V C 0.881 176.941 176.094 -0.056 0.000 1.053 484 V CA 2.291 64.555 62.300 -0.062 0.000 1.027 484 V CB -1.036 30.768 31.823 -0.033 0.000 0.646 484 V HN 0.806 nan 8.190 nan 0.000 0.447 485 Y N 0.439 120.586 120.300 -0.255 0.000 2.425 485 Y HA 0.685 5.235 4.550 -0.001 0.000 0.344 485 Y C -0.082 175.633 175.900 -0.309 0.000 0.969 485 Y CA -1.495 56.465 58.100 -0.234 0.000 1.052 485 Y CB 1.190 39.523 38.460 -0.210 0.000 1.215 485 Y HN 0.037 nan 8.280 nan 0.000 0.451 486 R N 2.802 122.647 120.500 -1.093 0.000 2.795 486 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 486 R C -1.429 174.356 176.300 -0.858 0.000 0.981 486 R CA -1.294 54.274 56.100 -0.886 0.000 0.917 486 R CB 1.242 31.091 30.300 -0.752 0.000 1.202 486 R HN 0.686 nan 8.270 nan 0.000 0.469 487 D N 2.736 122.959 120.400 -0.295 0.000 2.899 487 D HA -0.129 4.511 4.640 -0.000 0.000 0.254 487 D C 0.943 177.244 176.300 0.001 0.000 1.320 487 D CA 0.665 54.642 54.000 -0.038 0.000 0.929 487 D CB 0.745 41.643 40.800 0.163 0.000 1.148 487 D HN 0.541 nan 8.370 nan 0.000 0.571 488 Q N 3.116 122.896 119.800 -0.033 0.000 2.364 488 Q HA -0.136 4.203 4.340 -0.000 0.000 0.209 488 Q C 1.502 177.523 176.000 0.035 0.000 0.977 488 Q CA 1.226 57.046 55.803 0.027 0.000 0.885 488 Q CB -0.033 28.777 28.738 0.121 0.000 0.941 488 Q HN 0.409 nan 8.270 nan 0.000 0.464 489 A N 0.553 123.395 122.820 0.037 0.000 2.167 489 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 489 A C 1.784 179.347 177.584 -0.035 0.000 1.151 489 A CA 0.779 52.822 52.037 0.011 0.000 0.735 489 A CB 0.243 19.256 19.000 0.022 0.000 0.802 489 A HN 0.252 nan 8.150 nan 0.000 0.467 490 V N -2.737 117.142 119.914 -0.059 0.000 3.371 490 V HA 0.206 4.326 4.120 -0.000 0.000 0.246 490 V C 0.047 175.888 176.094 -0.422 0.000 1.303 490 V CA 0.225 62.377 62.300 -0.247 0.000 1.156 490 V CB -0.299 31.351 31.823 -0.288 0.000 0.929 490 V HN 0.439 nan 8.190 nan 0.000 0.459 491 Y N 0.423 120.690 120.300 -0.054 0.000 2.468 491 Y HA 0.573 5.123 4.550 -0.001 0.000 0.342 491 Y C 0.135 175.991 175.900 -0.072 0.000 1.021 491 Y CA -1.119 56.941 58.100 -0.066 0.000 1.079 491 Y CB 1.052 39.461 38.460 -0.086 0.000 1.226 491 Y HN -0.042 nan 8.280 nan 0.000 0.460 492 N N 2.100 120.860 118.700 0.101 0.000 2.437 492 N HA 0.084 4.824 4.740 -0.000 0.000 0.243 492 N C 0.216 175.745 175.510 0.031 0.000 1.041 492 N CA 0.053 53.130 53.050 0.046 0.000 0.940 492 N CB 0.242 38.744 38.487 0.026 0.000 1.133 492 N HN 0.640 nan 8.380 nan 0.000 0.506 493 N N 2.869 121.574 118.700 0.008 0.000 2.443 493 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 493 N C 0.247 175.754 175.510 -0.006 0.000 1.037 493 N CA 0.608 53.647 53.050 -0.019 0.000 0.896 493 N CB 0.155 38.646 38.487 0.006 0.000 0.959 493 N HN 0.546 nan 8.380 nan 0.000 0.442 494 N N 0.988 119.692 118.700 0.007 0.000 2.459 494 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 494 N C 0.027 175.538 175.510 0.002 0.000 1.046 494 N CA 0.585 53.638 53.050 0.006 0.000 0.904 494 N CB -0.180 38.313 38.487 0.010 0.000 0.964 494 N HN 0.193 nan 8.380 nan 0.000 0.444 495 D N 1.011 121.411 120.400 0.001 0.000 2.422 495 D HA 0.126 4.766 4.640 -0.000 0.000 0.227 495 D C -0.183 176.104 176.300 -0.023 0.000 1.190 495 D CA 0.040 54.040 54.000 -0.001 0.000 0.905 495 D CB 0.183 40.991 40.800 0.013 0.000 1.034 495 D HN -0.022 nan 8.370 nan 0.000 0.507 496 K N 2.467 122.856 120.400 -0.019 0.000 2.618 496 K HA 0.081 4.400 4.320 -0.000 0.000 0.207 496 K C -0.179 176.418 176.600 -0.004 0.000 1.058 496 K CA -0.583 55.683 56.287 -0.034 0.000 1.086 496 K CB 0.739 33.226 32.500 -0.022 0.000 0.827 496 K HN 0.270 nan 8.250 nan 0.000 0.481 497 D N 2.123 122.530 120.400 0.010 0.000 2.382 497 D HA -0.017 4.623 4.640 -0.000 0.000 0.259 497 D C 1.268 177.621 176.300 0.089 0.000 1.224 497 D CA -0.138 53.888 54.000 0.043 0.000 0.894 497 D CB 0.717 41.541 40.800 0.040 0.000 1.127 497 D HN 0.280 nan 8.370 nan 0.000 0.487 498 I N 1.321 121.968 120.570 0.128 0.000 2.614 498 I HA -0.155 4.015 4.170 -0.000 0.000 0.258 498 I C 1.469 177.725 176.117 0.232 0.000 1.189 498 I CA 0.742 62.186 61.300 0.240 0.000 1.462 498 I CB -0.115 37.996 38.000 0.185 0.000 1.092 498 I HN 0.273 nan 8.210 nan 0.000 0.442 499 L N 0.861 122.166 121.223 0.138 0.000 2.554 499 L HA 0.165 4.505 4.340 -0.000 0.000 0.226 499 L C 0.614 177.549 176.870 0.109 0.000 1.137 499 L CA 0.407 55.306 54.840 0.099 0.000 0.863 499 L CB -0.424 41.666 42.059 0.053 0.000 0.985 499 L HN 0.151 nan 8.230 nan 0.000 0.451 500 K N 0.135 120.620 120.400 0.143 0.000 2.264 500 K HA 0.131 4.450 4.320 -0.000 0.000 0.277 500 K C 1.002 177.738 176.600 0.227 0.000 1.067 500 K CA -0.159 56.206 56.287 0.131 0.000 0.900 500 K CB 1.740 34.290 32.500 0.084 0.000 1.124 500 K HN -0.197 nan 8.250 nan 0.000 0.469 501 S N 2.550 118.370 115.700 0.199 0.000 2.447 501 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 501 S C 1.695 176.455 174.600 0.267 0.000 1.006 501 S CA 1.346 59.704 58.200 0.264 0.000 0.957 501 S CB 0.006 63.291 63.200 0.141 0.000 0.773 501 S HN 0.708 nan 8.310 nan 0.000 0.507 502 A N 1.278 124.198 122.820 0.166 0.000 2.209 502 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 502 A C 1.720 179.415 177.584 0.185 0.000 1.158 502 A CA 0.747 52.867 52.037 0.138 0.000 0.742 502 A CB -0.368 18.676 19.000 0.073 0.000 0.790 502 A HN 0.545 nan 8.150 nan 0.000 0.472 503 N N -0.852 117.908 118.700 0.100 0.000 2.467 503 N HA 0.107 4.847 4.740 -0.000 0.000 0.184 503 N C -0.824 174.444 175.510 -0.403 0.000 1.106 503 N CA 0.503 53.467 53.050 -0.143 0.000 0.892 503 N CB -0.017 38.274 38.487 -0.327 0.000 0.969 503 N HN 0.443 nan 8.380 nan 0.000 0.454 504 F N 0.331 120.362 119.950 0.136 0.000 2.495 504 F HA 0.423 4.949 4.527 -0.000 0.000 0.327 504 F C 0.712 176.469 175.800 -0.071 0.000 1.103 504 F CA -1.143 56.903 58.000 0.077 0.000 0.949 504 F CB 1.506 40.584 39.000 0.129 0.000 1.142 504 F HN -0.223 nan 8.300 nan 0.000 0.457 505 I N 4.235 124.561 120.570 -0.406 0.000 2.906 505 I HA -0.122 4.047 4.170 -0.000 0.000 0.302 505 I C 0.832 177.005 176.117 0.093 0.000 1.220 505 I CA 0.412 61.444 61.300 -0.447 0.000 1.441 505 I CB 0.581 37.869 38.000 -1.187 0.000 1.336 505 I HN 0.655 nan 8.210 nan 0.000 0.565 506 K N 7.258 127.689 120.400 0.051 0.000 2.276 506 K HA 0.118 4.437 4.320 -0.000 0.000 0.198 506 K C 0.260 176.816 176.600 -0.074 0.000 1.052 506 K CA 0.606 56.881 56.287 -0.020 0.000 0.984 506 K CB 0.303 32.751 32.500 -0.086 0.000 0.836 506 K HN 0.725 nan 8.250 nan 0.000 0.490 510 Y N 1.159 121.638 120.300 0.299 0.000 2.511 510 Y HA 0.126 4.676 4.550 -0.000 0.000 0.347 510 Y C -1.676 174.187 175.900 -0.062 0.000 1.257 510 Y CA -1.459 56.665 58.100 0.041 0.000 1.469 510 Y CB -0.181 38.317 38.460 0.063 0.000 1.353 510 Y HN 0.277 nan 8.280 nan 0.000 0.617 511 P HA 0.002 nan 4.420 nan 0.000 0.267 511 P C 0.708 177.917 177.300 -0.151 0.000 1.205 511 P CA 0.179 63.181 63.100 -0.164 0.000 0.765 511 P CB 0.494 31.977 31.700 -0.361 0.000 0.828 512 T N 0.791 115.294 114.554 -0.085 0.000 2.977 512 T HA -0.201 4.149 4.350 -0.000 0.000 0.271 512 T C 1.297 175.866 174.700 -0.219 0.000 1.105 512 T CA 1.086 63.101 62.100 -0.142 0.000 1.116 512 T CB -0.582 68.243 68.868 -0.072 0.000 0.878 512 T HN 0.375 nan 8.240 nan 0.000 0.509 513 K N 1.246 121.542 120.400 -0.174 0.000 2.362 513 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 513 K C 1.995 178.474 176.600 -0.202 0.000 1.046 513 K CA 0.880 57.074 56.287 -0.155 0.000 0.952 513 K CB -0.120 32.326 32.500 -0.090 0.000 0.753 513 K HN 0.182 nan 8.250 nan 0.000 0.466 514 E N 1.051 121.077 120.200 -0.289 0.000 2.204 514 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 514 E C 1.777 178.131 176.600 -0.410 0.000 0.989 514 E CA 1.456 57.699 56.400 -0.263 0.000 0.824 514 E CB -0.042 29.525 29.700 -0.221 0.000 0.756 514 E HN 0.616 nan 8.360 nan 0.000 0.477 515 S N -0.338 114.892 115.700 -0.784 0.000 2.522 515 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 515 S C 1.941 176.342 174.600 -0.332 0.000 0.986 515 S CA 0.305 58.002 58.200 -0.839 0.000 0.929 515 S CB -0.074 62.512 63.200 -1.024 0.000 0.769 515 S HN 0.120 nan 8.310 nan 0.000 0.529 516 L N 0.388 121.469 121.223 -0.237 0.000 2.433 516 L HA 0.430 4.770 4.340 -0.000 0.000 0.200 516 L C 2.212 179.032 176.870 -0.083 0.000 1.059 516 L CA 0.499 55.260 54.840 -0.132 0.000 0.835 516 L CB -0.223 41.770 42.059 -0.110 0.000 1.076 516 L HN 0.344 nan 8.230 nan 0.000 0.481 517 I N -4.171 116.355 120.570 -0.073 0.000 3.956 517 I HA 0.253 4.423 4.170 -0.000 0.000 0.333 517 I C 0.634 176.747 176.117 -0.008 0.000 1.302 517 I CA 0.373 61.655 61.300 -0.030 0.000 1.122 517 I CB 0.267 38.258 38.000 -0.014 0.000 1.013 517 I HN 0.105 nan 8.210 nan 0.000 0.405 518 N N 1.197 119.886 118.700 -0.019 0.000 2.598 518 N HA 0.404 5.144 4.740 -0.000 0.000 0.295 518 N C 0.981 176.492 175.510 0.003 0.000 1.729 518 N CA 0.506 53.571 53.050 0.025 0.000 0.877 518 N CB 0.888 39.433 38.487 0.097 0.000 1.405 518 N HN 0.287 nan 8.380 nan 0.000 0.491 519 A N -0.501 122.306 122.820 -0.021 0.000 1.873 519 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 519 A C 2.050 179.640 177.584 0.010 0.000 1.193 519 A CA 2.357 54.390 52.037 -0.007 0.000 0.629 519 A CB -1.017 17.971 19.000 -0.019 0.000 0.826 519 A HN 0.389 nan 8.150 nan 0.000 0.447 520 T N 0.008 114.556 114.554 -0.010 0.000 2.635 520 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 520 T C 1.804 176.457 174.700 -0.079 0.000 1.040 520 T CA 1.633 63.717 62.100 -0.027 0.000 1.156 520 T CB -0.280 68.581 68.868 -0.012 0.000 0.863 520 T HN 0.504 nan 8.240 nan 0.000 0.430 521 E N 0.105 120.248 120.200 -0.095 0.000 2.152 521 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 521 E C 1.846 177.995 176.600 -0.753 0.000 0.983 521 E CA 0.630 56.889 56.400 -0.236 0.000 0.818 521 E CB -0.361 29.356 29.700 0.027 0.000 0.758 521 E HN 0.678 nan 8.360 nan 0.000 0.467 522 Y N 2.342 122.251 120.300 -0.653 0.000 2.200 522 Y HA -0.163 4.386 4.550 -0.001 0.000 0.290 522 Y C 2.043 177.678 175.900 -0.442 0.000 1.137 522 Y CA 1.534 59.213 58.100 -0.702 0.000 1.163 522 Y CB 0.199 38.451 38.460 -0.346 0.000 0.988 522 Y HN -0.099 nan 8.280 nan 0.000 0.518 523 E N 0.690 120.758 120.200 -0.220 0.000 2.150 523 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 523 E C 2.062 178.527 176.600 -0.224 0.000 0.985 523 E CA 1.159 57.447 56.400 -0.186 0.000 0.814 523 E CB -0.289 29.384 29.700 -0.046 0.000 0.752 523 E HN 0.532 nan 8.360 nan 0.000 0.466 524 K N 0.472 120.724 120.400 -0.248 0.000 2.057 524 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 524 K C 2.140 178.642 176.600 -0.163 0.000 1.049 524 K CA 1.442 57.626 56.287 -0.172 0.000 0.931 524 K CB -0.282 32.137 32.500 -0.134 0.000 0.714 524 K HN 0.129 nan 8.250 nan 0.000 0.440 525 G N 1.239 109.838 108.800 -0.334 0.000 2.408 525 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 525 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 525 G C 1.466 176.374 174.900 0.014 0.000 1.150 525 G CA 0.706 45.760 45.100 -0.077 0.000 0.776 525 G HN 0.313 nan 8.290 nan 0.000 0.542 526 K N 0.393 120.675 120.400 -0.196 0.000 2.057 526 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 526 K C 1.380 177.946 176.600 -0.058 0.000 1.049 526 K CA 0.633 56.842 56.287 -0.131 0.000 0.931 526 K CB -0.147 32.184 32.500 -0.281 0.000 0.714 526 K HN 0.318 nan 8.250 nan 0.000 0.440 530 G N 0.144 108.945 108.800 0.003 0.000 2.697 530 G HA2 0.171 4.131 3.960 -0.000 0.000 0.240 530 G HA3 0.171 4.131 3.960 -0.000 0.000 0.240 530 G C 0.681 175.570 174.900 -0.018 0.000 1.346 530 G CA 0.014 45.111 45.100 -0.005 0.000 0.887 530 G HN 1.381 nan 8.290 nan 0.000 0.569 531 G N -0.860 107.928 108.800 -0.019 0.000 2.591 531 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.298 531 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.298 531 G C 1.043 175.925 174.900 -0.030 0.000 1.195 531 G CA 1.404 46.486 45.100 -0.028 0.000 0.989 531 G HN 1.560 nan 8.290 nan 0.000 0.551 532 K N 1.937 122.312 120.400 -0.041 0.000 2.418 532 K HA 0.399 4.718 4.320 -0.000 0.000 0.195 532 K C 1.457 178.038 176.600 -0.031 0.000 1.035 532 K CA 1.078 57.341 56.287 -0.040 0.000 1.003 532 K CB 0.047 32.512 32.500 -0.059 0.000 0.793 532 K HN 1.751 nan 8.250 nan 0.000 0.494 533 G N 1.845 110.625 108.800 -0.033 0.000 2.418 533 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 533 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 533 G C -1.338 173.541 174.900 -0.035 0.000 1.202 533 G CA -0.300 44.785 45.100 -0.025 0.000 1.061 533 G HN 0.242 nan 8.290 nan 0.000 0.563 534 D N 1.585 121.981 120.400 -0.007 0.000 2.688 534 D HA 0.462 5.101 4.640 -0.000 0.000 0.228 534 D C 0.888 177.188 176.300 0.001 0.000 1.116 534 D CA 0.338 54.330 54.000 -0.014 0.000 1.023 534 D CB -1.053 39.824 40.800 0.127 0.000 1.100 534 D HN 0.789 nan 8.370 nan 0.000 0.487 535 I N -2.228 118.318 120.570 -0.039 0.000 3.239 535 I HA 0.370 4.540 4.170 -0.000 0.000 0.314 535 I C 1.356 177.446 176.117 -0.045 0.000 1.126 535 I CA -1.130 60.152 61.300 -0.030 0.000 0.973 535 I CB 1.576 39.547 38.000 -0.049 0.000 1.252 535 I HN -0.167 nan 8.210 nan 0.000 0.463 536 V N -0.964 118.936 119.914 -0.023 0.000 2.970 536 V HA -0.077 4.042 4.120 -0.000 0.000 0.260 536 V C 1.789 177.862 176.094 -0.036 0.000 1.100 536 V CA 1.720 64.015 62.300 -0.009 0.000 1.122 536 V CB -0.965 30.886 31.823 0.048 0.000 0.721 536 V HN 0.932 nan 8.190 nan 0.000 0.483 537 S N -0.806 114.829 115.700 -0.108 0.000 2.556 537 S HA 0.128 4.598 4.470 -0.000 0.000 0.216 537 S C 0.839 175.375 174.600 -0.107 0.000 0.970 537 S CA 0.168 58.287 58.200 -0.135 0.000 0.912 537 S CB -0.632 62.369 63.200 -0.332 0.000 0.790 537 S HN 0.558 nan 8.310 nan 0.000 0.504 538 T N 5.595 120.088 114.554 -0.103 0.000 2.752 538 T HA 0.349 4.699 4.350 -0.000 0.000 0.295 538 T C -2.726 171.897 174.700 -0.129 0.000 0.923 538 T CA -1.002 61.036 62.100 -0.102 0.000 1.112 538 T CB 0.745 69.558 68.868 -0.092 0.000 0.884 538 T HN 0.223 nan 8.240 nan 0.000 0.525 539 P HA 0.208 nan 4.420 nan 0.000 0.271 539 P C 0.068 177.212 177.300 -0.260 0.000 1.216 539 P CA -0.439 62.537 63.100 -0.208 0.000 0.776 539 P CB 0.528 32.128 31.700 -0.168 0.000 0.881 540 L N 2.035 122.989 121.223 -0.447 0.000 2.476 540 L HA 0.148 4.488 4.340 -0.000 0.000 0.255 540 L C 1.801 178.430 176.870 -0.401 0.000 1.218 540 L CA -0.416 54.139 54.840 -0.475 0.000 0.819 540 L CB 0.001 41.572 42.059 -0.814 0.000 1.119 540 L HN 0.522 nan 8.230 nan 0.000 0.485 541 W N 1.608 122.682 121.300 -0.375 0.000 2.302 541 W HA -0.226 4.433 4.660 -0.000 0.000 0.320 541 W C 2.205 178.628 176.519 -0.160 0.000 1.241 541 W CA 1.344 58.577 57.345 -0.187 0.000 1.264 541 W CB -0.295 29.136 29.460 -0.049 0.000 1.154 541 W HN 0.620 nan 8.180 nan 0.000 0.483 542 W N 0.177 121.323 121.300 -0.256 0.000 3.077 542 W HA 0.115 4.775 4.660 -0.000 0.000 0.245 542 W C -0.127 176.219 176.519 -0.288 0.000 1.316 542 W CA 0.392 57.442 57.345 -0.493 0.000 1.537 542 W CB -1.173 28.042 29.460 -0.409 0.000 1.131 542 W HN -0.098 nan 8.180 nan 0.000 0.695 543 D N 2.133 122.243 120.400 -0.483 0.000 2.412 543 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 543 D C 0.481 176.657 176.300 -0.207 0.000 1.093 543 D CA -0.028 53.762 54.000 -0.350 0.000 0.850 543 D CB 1.153 41.584 40.800 -0.616 0.000 1.046 543 D HN -0.240 nan 8.370 nan 0.000 0.507 544 K N 2.589 122.928 120.400 -0.101 0.000 2.437 544 K HA 0.090 4.409 4.320 -0.000 0.000 0.205 544 K C -0.020 176.555 176.600 -0.042 0.000 1.026 544 K CA -0.416 55.827 56.287 -0.073 0.000 1.153 544 K CB -0.058 32.413 32.500 -0.048 0.000 0.863 544 K HN 0.396 nan 8.250 nan 0.000 0.502 545 N N 0.913 119.591 118.700 -0.037 0.000 2.708 545 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 545 N C -0.947 174.567 175.510 0.008 0.000 1.097 545 N CA 0.678 53.725 53.050 -0.005 0.000 0.710 545 N CB -1.791 36.691 38.487 -0.008 0.000 1.032 545 N HN 0.031 nan 8.380 nan 0.000 0.551 546 S N 0.549 116.264 115.700 0.024 0.000 2.533 546 S HA 0.139 4.608 4.470 -0.000 0.000 0.282 546 S C 0.645 175.249 174.600 0.006 0.000 1.304 546 S CA -0.431 57.774 58.200 0.009 0.000 1.063 546 S CB 0.981 64.250 63.200 0.115 0.000 0.881 546 S HN 0.436 nan 8.310 nan 0.000 0.493 547 N N 1.342 119.972 118.700 -0.116 0.000 2.417 547 N HA 0.318 5.057 4.740 -0.000 0.000 0.274 547 N C -1.067 174.299 175.510 -0.240 0.000 0.987 547 N CA -0.423 52.577 53.050 -0.083 0.000 0.912 547 N CB 0.456 38.914 38.487 -0.049 0.000 1.177 547 N HN 0.544 nan 8.380 nan 0.000 0.490 548 Y N 1.325 121.630 120.300 0.009 0.000 2.612 548 Y HA 0.293 4.843 4.550 -0.000 0.000 0.250 548 Y C 0.433 176.330 175.900 -0.005 0.000 1.175 548 Y CA -0.609 57.492 58.100 0.002 0.000 1.205 548 Y CB 0.352 38.810 38.460 -0.003 0.000 1.201 548 Y HN 0.507 nan 8.280 nan 0.000 0.532 549 C N 2.039 121.391 119.300 0.088 0.000 2.499 549 C HA 0.351 4.811 4.460 -0.000 0.000 0.386 549 C C 1.560 176.570 174.990 0.033 0.000 1.293 549 C CA 0.565 59.613 59.018 0.050 0.000 1.884 549 C CB -0.691 27.066 27.740 0.029 0.000 2.509 549 C HN 0.616 nan 8.230 nan 0.000 0.566 550 T N 1.735 116.306 114.554 0.030 0.000 3.182 550 T HA 0.214 4.564 4.350 -0.000 0.000 0.277 550 T C 0.414 175.123 174.700 0.015 0.000 1.013 550 T CA -0.183 61.928 62.100 0.019 0.000 0.900 550 T CB -0.225 68.655 68.868 0.019 0.000 1.098 550 T HN 0.599 nan 8.240 nan 0.000 0.543 551 S N 2.606 118.317 115.700 0.018 0.000 2.549 551 S HA 0.195 4.665 4.470 -0.000 0.000 0.286 551 S C 1.546 176.158 174.600 0.019 0.000 1.314 551 S CA 0.000 58.210 58.200 0.017 0.000 1.062 551 S CB 0.994 64.204 63.200 0.017 0.000 0.865 551 S HN 0.711 nan 8.310 nan 0.000 0.498 552 S N 1.852 117.561 115.700 0.016 0.000 2.436 552 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 552 S C 0.766 175.379 174.600 0.020 0.000 1.014 552 S CA 0.234 58.444 58.200 0.016 0.000 0.950 552 S CB 0.052 63.259 63.200 0.012 0.000 0.784 552 S HN 0.490 nan 8.310 nan 0.000 0.504 553 K N 0.000 120.414 120.400 0.023 0.000 2.780 553 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 553 K CA 0.000 56.303 56.287 0.027 0.000 0.838 553 K CB 0.000 32.513 32.500 0.021 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543