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 3n6r_1_A DATA FIRST_RESID 63 DATA SEQUENCE FNKILIANRG EIACRVIKTA RKMGISTVAI YSDADKQALH VQMADEAVHI DATA SEQUENCE GPPPANQSYI VIDKVMAAIR ATGAQAVHPG YGFLSENSKF AEALEAEGVI DATA SEQUENCE FVGPPKGAIE AMGDKITSKK IAQEANVSTV PGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XVTQPRHIEI QVLCDSHGNG IYLGERECSI QRRNQKVVEE APSPFLDEAT DATA SEQUENCE RRAMGEQAVA LAKAVGYASA GTVEFIVDGQ KNFYFLEMNT RLQVEHPVTE DATA SEQUENCE LITGVDLVEQ MIRVAAGEPL SITQGDVKLT GWAIENRLYA EDPYRGFXLP DATA SEQUENCE SIGRLTRYRE XXXXXAVRND TGVYEGGEIS MYYDPMIAKL CTWAPTRAAA DATA SEQUENCE IEAMRIALDS FEVEGIGHNL PFLSAVMDHP KFISGDMTTA FIAEEYPEGF DATA SEQUENCE EGVNLPETDL RRVAAAAAAM HRVAEIRRTR VSGRMDXNHE RRVGTEWVVT DATA SEQUENCE LQGADFPVTI AADHDGSTVS FDXDGSSMRV TSDWTPGDQL ANLMVDGAPL DATA SEQUENCE VLKVGKISXX GGFRIRTRGA DLKVHVRTPR QAELARLMPE KLPPDTSKML DATA SEQUENCE LCPMPGLIVK VDVEVGQEVQ EGQALCTIEA MKMENILRAE KKGVVAKINA DATA SEQUENCE SAGNSLAVDD VIMEFE 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 63 F HA 0.000 nan 4.527 nan 0.000 0.279 63 F C 0.000 175.811 175.800 0.018 0.000 0.967 63 F CA 0.000 58.012 58.000 0.020 0.000 1.383 63 F CB 0.000 39.011 39.000 0.019 0.000 1.145 64 N N -0.090 118.704 118.700 0.157 0.000 3.692 64 N HA 0.174 4.914 4.740 -0.000 0.000 0.331 64 N C -1.458 174.096 175.510 0.073 0.000 1.085 64 N CA -1.171 51.943 53.050 0.105 0.000 0.672 64 N CB 0.418 38.955 38.487 0.083 0.000 3.678 64 N HN 0.202 nan 8.380 nan 0.000 0.490 65 K N 1.698 122.130 120.400 0.053 0.000 2.161 65 K HA 0.107 4.427 4.320 -0.000 0.000 0.260 65 K C -0.232 176.394 176.600 0.042 0.000 1.158 65 K CA 0.221 56.535 56.287 0.045 0.000 1.172 65 K CB -0.894 31.627 32.500 0.036 0.000 0.917 65 K HN 0.431 nan 8.250 nan 0.000 0.410 66 I N 1.750 122.350 120.570 0.051 0.000 2.339 66 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 66 I C -0.401 175.753 176.117 0.060 0.000 0.994 66 I CA -0.980 60.351 61.300 0.052 0.000 1.191 66 I CB 0.580 38.617 38.000 0.061 0.000 1.343 66 I HN 0.381 nan 8.210 nan 0.000 0.458 67 L N 6.703 127.964 121.223 0.064 0.000 2.479 67 L HA 0.531 4.871 4.340 -0.000 0.000 0.249 67 L C -0.782 176.137 176.870 0.082 0.000 1.178 67 L CA -0.209 54.676 54.840 0.075 0.000 0.811 67 L CB 0.976 43.083 42.059 0.080 0.000 1.187 67 L HN 0.627 nan 8.230 nan 0.000 0.480 68 I N 1.617 122.234 120.570 0.079 0.000 2.478 68 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 68 I C 0.474 176.631 176.117 0.067 0.000 1.042 68 I CA 0.084 61.412 61.300 0.047 0.000 1.067 68 I CB 1.869 39.864 38.000 -0.009 0.000 1.233 68 I HN 0.635 nan 8.210 nan 0.000 0.431 69 A N 4.773 127.626 122.820 0.054 0.000 2.251 69 A HA 0.204 4.524 4.320 -0.000 0.000 0.209 69 A C 0.857 178.515 177.584 0.124 0.000 1.187 69 A CA 0.508 52.579 52.037 0.057 0.000 0.823 69 A CB -0.477 18.466 19.000 -0.096 0.000 0.846 69 A HN 0.774 nan 8.150 nan 0.000 0.486 70 N N -1.128 117.576 118.700 0.007 0.000 2.879 70 N HA 0.587 5.327 4.740 -0.000 0.000 0.329 70 N C 0.412 175.726 175.510 -0.325 0.000 1.337 70 N CA -0.622 52.358 53.050 -0.117 0.000 0.844 70 N CB 0.958 39.230 38.487 -0.358 0.000 1.236 70 N HN 0.411 nan 8.380 nan 0.000 0.601 71 R N -1.142 119.013 120.500 -0.574 0.000 3.057 71 R HA 0.494 4.834 4.340 -0.000 0.000 0.108 71 R C 0.777 176.697 176.300 -0.633 0.000 0.620 71 R CA -0.097 55.485 56.100 -0.864 0.000 0.400 71 R CB -0.716 29.066 30.300 -0.863 0.000 0.615 71 R HN 0.632 nan 8.270 nan 0.000 0.330 72 G N 0.996 109.501 108.800 -0.491 0.000 2.551 72 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.383 72 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.383 72 G C 0.774 175.550 174.900 -0.206 0.000 1.370 72 G CA 1.508 46.435 45.100 -0.287 0.000 0.940 72 G HN 0.899 nan 8.290 nan 0.000 0.524 73 E N -0.695 119.415 120.200 -0.151 0.000 2.110 73 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 73 E C 2.500 179.032 176.600 -0.114 0.000 0.988 73 E CA 1.736 58.083 56.400 -0.089 0.000 0.804 73 E CB -0.200 29.480 29.700 -0.034 0.000 0.745 73 E HN 0.560 nan 8.360 nan 0.000 0.458 74 I N 1.350 121.798 120.570 -0.203 0.000 2.208 74 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 74 I C 2.296 178.235 176.117 -0.297 0.000 1.097 74 I CA 1.553 62.682 61.300 -0.285 0.000 1.363 74 I CB -0.813 36.773 38.000 -0.689 0.000 1.051 74 I HN 0.236 nan 8.210 nan 0.000 0.413 75 A N -0.342 122.279 122.820 -0.331 0.000 1.873 75 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 75 A C 2.475 179.976 177.584 -0.139 0.000 1.193 75 A CA 2.243 54.115 52.037 -0.275 0.000 0.629 75 A CB -1.655 17.123 19.000 -0.371 0.000 0.826 75 A HN 0.622 nan 8.150 nan 0.000 0.447 76 C N -1.320 117.931 119.300 -0.081 0.000 2.413 76 C HA -0.085 4.375 4.460 -0.000 0.000 0.276 76 C C 2.738 177.705 174.990 -0.039 0.000 1.236 76 C CA 1.288 60.291 59.018 -0.024 0.000 1.735 76 C CB -1.366 26.369 27.740 -0.008 0.000 2.031 76 C HN 0.741 nan 8.230 nan 0.000 0.474 77 R N 1.268 121.735 120.500 -0.055 0.000 2.133 77 R HA -0.165 4.175 4.340 -0.000 0.000 0.245 77 R C 2.087 178.359 176.300 -0.047 0.000 1.137 77 R CA 2.372 58.458 56.100 -0.024 0.000 0.947 77 R CB -1.247 29.056 30.300 0.005 0.000 0.865 77 R HN 0.398 nan 8.270 nan 0.000 0.437 78 V N -0.044 119.794 119.914 -0.126 0.000 2.283 78 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 78 V C 2.222 178.280 176.094 -0.059 0.000 1.039 78 V CA 1.939 64.156 62.300 -0.138 0.000 1.016 78 V CB -0.282 31.347 31.823 -0.323 0.000 0.650 78 V HN 0.429 nan 8.190 nan 0.000 0.449 79 I N 0.209 120.748 120.570 -0.052 0.000 2.145 79 I HA -0.339 3.831 4.170 -0.000 0.000 0.244 79 I C 2.574 178.693 176.117 0.004 0.000 1.075 79 I CA 2.396 63.691 61.300 -0.008 0.000 1.332 79 I CB -0.560 37.445 38.000 0.009 0.000 1.033 79 I HN 0.335 nan 8.210 nan 0.000 0.410 80 K N 0.285 120.686 120.400 0.001 0.000 2.360 80 K HA -0.158 4.162 4.320 -0.000 0.000 0.201 80 K C 1.785 178.392 176.600 0.011 0.000 1.046 80 K CA 1.582 57.875 56.287 0.009 0.000 0.945 80 K CB 0.050 32.556 32.500 0.010 0.000 0.750 80 K HN 0.323 nan 8.250 nan 0.000 0.464 81 T N -0.088 114.472 114.554 0.011 0.000 2.953 81 T HA 0.104 4.454 4.350 -0.000 0.000 0.247 81 T C 1.771 176.487 174.700 0.027 0.000 1.029 81 T CA 0.653 62.764 62.100 0.019 0.000 1.144 81 T CB -0.060 68.820 68.868 0.021 0.000 0.870 81 T HN 0.321 nan 8.240 nan 0.000 0.446 82 A N 2.237 125.076 122.820 0.031 0.000 1.849 82 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 82 A C 2.232 179.840 177.584 0.040 0.000 1.202 82 A CA 2.000 54.065 52.037 0.046 0.000 0.629 82 A CB -0.690 18.338 19.000 0.048 0.000 0.834 82 A HN 0.368 nan 8.150 nan 0.000 0.447 83 R N -0.395 120.123 120.500 0.031 0.000 2.241 83 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 83 R C 2.039 178.350 176.300 0.018 0.000 1.101 83 R CA 1.516 57.631 56.100 0.025 0.000 0.995 83 R CB -0.173 30.141 30.300 0.023 0.000 0.870 83 R HN 0.582 nan 8.270 nan 0.000 0.463 84 K N -0.238 120.171 120.400 0.015 0.000 2.366 84 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 84 K C 0.645 177.247 176.600 0.004 0.000 1.044 84 K CA 0.772 57.063 56.287 0.008 0.000 0.973 84 K CB 0.290 32.794 32.500 0.007 0.000 0.767 84 K HN 0.149 nan 8.250 nan 0.000 0.475 85 M N 0.747 120.353 119.600 0.009 0.000 2.959 85 M HA 0.213 4.693 4.480 -0.000 0.000 0.337 85 M C -0.096 176.205 176.300 0.001 0.000 1.220 85 M CA -0.307 54.993 55.300 -0.001 0.000 0.893 85 M CB 1.425 34.029 32.600 0.005 0.000 1.322 85 M HN 0.179 nan 8.290 nan 0.000 0.519 86 G N 2.445 111.249 108.800 0.006 0.000 2.195 86 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 86 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 86 G C -0.520 174.399 174.900 0.030 0.000 0.817 86 G CA 0.229 45.335 45.100 0.011 0.000 1.235 86 G HN 0.659 nan 8.290 nan 0.000 0.358 87 I N 0.532 121.129 120.570 0.045 0.000 2.534 87 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 87 I C 0.541 176.693 176.117 0.059 0.000 1.094 87 I CA -0.872 60.470 61.300 0.070 0.000 1.055 87 I CB 2.043 40.098 38.000 0.092 0.000 1.225 87 I HN 0.157 nan 8.210 nan 0.000 0.435 88 S N 4.091 119.826 115.700 0.059 0.000 2.887 88 S HA 0.011 4.481 4.470 -0.000 0.000 0.337 88 S C 0.423 175.054 174.600 0.051 0.000 1.209 88 S CA 0.168 58.398 58.200 0.049 0.000 1.186 88 S CB -0.409 62.820 63.200 0.048 0.000 0.925 88 S HN 0.577 nan 8.310 nan 0.000 0.522 89 T N 3.307 117.889 114.554 0.047 0.000 2.904 89 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 89 T C 0.151 174.884 174.700 0.054 0.000 1.018 89 T CA -0.672 61.458 62.100 0.049 0.000 1.075 89 T CB 0.970 69.864 68.868 0.044 0.000 0.986 89 T HN 0.316 nan 8.240 nan 0.000 0.523 90 V N 0.364 120.316 119.914 0.063 0.000 3.087 90 V HA 0.870 4.990 4.120 -0.000 0.000 0.306 90 V C -0.346 175.807 176.094 0.098 0.000 1.187 90 V CA -1.007 61.338 62.300 0.074 0.000 0.999 90 V CB 1.978 33.840 31.823 0.064 0.000 1.049 90 V HN 1.238 nan 8.190 nan 0.000 0.431 91 A N 3.028 125.927 122.820 0.131 0.000 2.552 91 A HA 1.036 5.356 4.320 -0.000 0.000 0.288 91 A C -1.183 176.526 177.584 0.209 0.000 1.193 91 A CA -0.529 51.625 52.037 0.196 0.000 0.713 91 A CB 1.993 21.168 19.000 0.291 0.000 1.305 91 A HN 1.445 nan 8.150 nan 0.000 0.424 92 I N -2.767 117.967 120.570 0.274 0.000 3.174 92 I HA 0.962 5.132 4.170 -0.000 0.000 0.313 92 I C -1.307 175.027 176.117 0.362 0.000 1.155 92 I CA -1.186 60.202 61.300 0.146 0.000 0.977 92 I CB 2.448 40.451 38.000 0.004 0.000 1.248 92 I HN 1.130 nan 8.210 nan 0.000 0.453 93 Y N 0.947 121.269 120.300 0.037 0.000 2.521 93 Y HA 0.606 5.156 4.550 -0.000 0.000 0.326 93 Y C -0.348 175.497 175.900 -0.092 0.000 1.176 93 Y CA -0.552 57.611 58.100 0.105 0.000 1.079 93 Y CB 0.045 38.611 38.460 0.176 0.000 1.341 93 Y HN 0.893 nan 8.280 nan 0.000 0.456 94 S N 0.749 116.466 115.700 0.028 0.000 2.562 94 S HA 0.192 4.662 4.470 -0.000 0.000 0.256 94 S C 0.210 174.934 174.600 0.206 0.000 1.248 94 S CA 0.660 58.866 58.200 0.010 0.000 0.988 94 S CB 0.449 63.751 63.200 0.169 0.000 1.035 94 S HN 0.760 nan 8.310 nan 0.000 0.548 95 D N 1.412 121.893 120.400 0.134 0.000 2.107 95 D HA 0.115 4.755 4.640 -0.000 0.000 0.204 95 D C 1.412 177.786 176.300 0.123 0.000 0.978 95 D CA 1.608 55.684 54.000 0.127 0.000 0.852 95 D CB -1.005 39.821 40.800 0.043 0.000 1.008 95 D HN 0.712 nan 8.370 nan 0.000 0.458 96 A N 0.593 123.453 122.820 0.066 0.000 2.626 96 A HA -0.004 4.316 4.320 -0.000 0.000 0.238 96 A C 0.466 178.133 177.584 0.139 0.000 1.641 96 A CA 0.662 52.728 52.037 0.049 0.000 1.449 96 A CB -0.539 18.412 19.000 -0.082 0.000 0.888 96 A HN 0.128 nan 8.150 nan 0.000 0.628 97 D N -1.249 119.239 120.400 0.148 0.000 2.742 97 D HA -0.000 4.640 4.640 -0.000 0.000 0.302 97 D C 1.139 177.447 176.300 0.013 0.000 1.588 97 D CA 0.011 54.090 54.000 0.132 0.000 0.873 97 D CB 0.238 41.218 40.800 0.301 0.000 1.418 97 D HN 0.410 nan 8.370 nan 0.000 0.420 98 K N 1.011 121.385 120.400 -0.043 0.000 2.288 98 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 98 K C 2.099 178.529 176.600 -0.284 0.000 1.048 98 K CA 1.554 57.656 56.287 -0.308 0.000 0.956 98 K CB 0.280 32.706 32.500 -0.123 0.000 0.746 98 K HN 0.229 nan 8.250 nan 0.000 0.461 99 Q N 0.231 119.952 119.800 -0.132 0.000 2.008 99 Q HA 0.179 4.519 4.340 -0.000 0.000 0.196 99 Q C 0.579 176.479 176.000 -0.166 0.000 0.973 99 Q CA 0.556 56.329 55.803 -0.050 0.000 0.826 99 Q CB -0.709 28.074 28.738 0.076 0.000 0.894 99 Q HN 0.148 nan 8.270 nan 0.000 0.439 100 A N 1.428 124.098 122.820 -0.250 0.000 2.456 100 A HA -0.183 4.137 4.320 -0.000 0.000 0.276 100 A C 0.829 178.176 177.584 -0.395 0.000 0.981 100 A CA 0.447 52.281 52.037 -0.338 0.000 1.123 100 A CB -0.088 18.799 19.000 -0.188 0.000 0.773 100 A HN 0.566 nan 8.150 nan 0.000 0.373 101 L N 3.284 124.280 121.223 -0.379 0.000 2.187 101 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 101 L C 2.493 179.288 176.870 -0.124 0.000 1.100 101 L CA 2.886 57.594 54.840 -0.220 0.000 0.765 101 L CB -0.736 41.211 42.059 -0.186 0.000 0.904 101 L HN 0.974 nan 8.230 nan 0.000 0.437 102 H N -2.366 116.635 119.070 -0.115 0.000 2.363 102 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 102 H C 2.023 177.329 175.328 -0.037 0.000 1.074 102 H CA 1.565 57.572 56.048 -0.069 0.000 1.354 102 H CB -1.161 28.557 29.762 -0.073 0.000 1.397 102 H HN 0.233 nan 8.280 nan 0.000 0.516 103 V N 2.619 122.030 119.914 -0.838 0.000 2.222 103 V HA -0.384 3.736 4.120 -0.000 0.000 0.252 103 V C 2.967 178.939 176.094 -0.204 0.000 1.060 103 V CA 2.967 64.972 62.300 -0.492 0.000 1.027 103 V CB -1.088 30.371 31.823 -0.607 0.000 0.644 103 V HN 0.612 nan 8.190 nan 0.000 0.448 104 Q N -0.641 119.050 119.800 -0.182 0.000 2.439 104 Q HA -0.143 4.197 4.340 -0.000 0.000 0.211 104 Q C 1.938 177.917 176.000 -0.034 0.000 0.978 104 Q CA 1.683 57.438 55.803 -0.081 0.000 0.897 104 Q CB -0.339 28.372 28.738 -0.044 0.000 0.956 104 Q HN 0.612 nan 8.270 nan 0.000 0.483 105 M N 0.519 120.104 119.600 -0.026 0.000 2.388 105 M HA 0.171 4.651 4.480 -0.000 0.000 0.265 105 M C 0.968 177.279 176.300 0.018 0.000 1.088 105 M CA 0.390 55.694 55.300 0.006 0.000 1.134 105 M CB 0.240 32.852 32.600 0.019 0.000 1.384 105 M HN 0.265 nan 8.290 nan 0.000 0.447 106 A N 0.587 123.422 122.820 0.024 0.000 2.287 106 A HA 0.142 4.462 4.320 -0.000 0.000 0.273 106 A C 0.136 177.740 177.584 0.033 0.000 1.091 106 A CA -0.424 51.638 52.037 0.041 0.000 0.817 106 A CB 0.259 19.302 19.000 0.071 0.000 1.069 106 A HN 0.232 nan 8.150 nan 0.000 0.492 107 D N 0.182 120.605 120.400 0.038 0.000 2.340 107 D HA 0.170 4.810 4.640 -0.000 0.000 0.220 107 D C 0.110 176.434 176.300 0.040 0.000 1.039 107 D CA 0.923 54.943 54.000 0.034 0.000 0.866 107 D CB 0.253 41.073 40.800 0.033 0.000 0.913 107 D HN 0.676 nan 8.370 nan 0.000 0.523 108 E N -1.030 119.202 120.200 0.053 0.000 2.439 108 E HA 0.731 5.081 4.350 -0.000 0.000 0.279 108 E C -1.467 175.192 176.600 0.097 0.000 1.077 108 E CA -1.077 55.363 56.400 0.067 0.000 0.849 108 E CB 2.145 31.883 29.700 0.062 0.000 1.408 108 E HN -0.068 nan 8.360 nan 0.000 0.457 109 A N 0.418 123.318 122.820 0.133 0.000 2.573 109 A HA 0.571 4.891 4.320 -0.000 0.000 0.299 109 A C -1.625 176.104 177.584 0.243 0.000 1.060 109 A CA -0.635 51.542 52.037 0.232 0.000 0.736 109 A CB 1.090 20.258 19.000 0.280 0.000 1.280 109 A HN 0.615 nan 8.150 nan 0.000 0.401 110 V N 1.032 121.012 119.914 0.111 0.000 2.709 110 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 110 V C 0.278 176.027 176.094 -0.576 0.000 1.062 110 V CA -0.711 61.523 62.300 -0.109 0.000 0.901 110 V CB 1.341 33.074 31.823 -0.151 0.000 1.003 110 V HN 1.396 nan 8.190 nan 0.000 0.425 111 H N 4.562 123.248 119.070 -0.640 0.000 2.765 111 H HA 0.407 4.963 4.556 0.000 0.000 0.385 111 H C 0.328 175.343 175.328 -0.521 0.000 1.562 111 H CA 0.352 55.877 56.048 -0.871 0.000 1.473 111 H CB 1.306 30.826 29.762 -0.405 0.000 1.536 111 H HN 1.034 nan 8.280 nan 0.000 0.610 112 I N -4.573 115.696 120.570 -0.501 0.000 3.690 112 I HA 0.485 4.655 4.170 -0.000 0.000 0.331 112 I C 0.347 176.333 176.117 -0.218 0.000 1.379 112 I CA -0.024 61.021 61.300 -0.425 0.000 0.974 112 I CB 0.332 38.051 38.000 -0.468 0.000 1.909 112 I HN 1.003 nan 8.210 nan 0.000 0.698 113 G N 2.270 111.041 108.800 -0.049 0.000 2.500 113 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.209 113 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.209 113 G C -3.122 171.767 174.900 -0.019 0.000 1.283 113 G CA -0.330 44.762 45.100 -0.014 0.000 0.960 113 G HN 0.196 nan 8.290 nan 0.000 0.528 114 P HA 0.217 nan 4.420 nan 0.000 0.274 114 P C -1.776 175.544 177.300 0.034 0.000 1.260 114 P CA -0.012 63.097 63.100 0.015 0.000 0.793 114 P CB 0.725 32.444 31.700 0.031 0.000 1.048 115 P HA 0.015 nan 4.420 nan 0.000 0.216 115 P C -1.728 175.702 177.300 0.217 0.000 1.153 115 P CA 1.812 64.913 63.100 0.002 0.000 0.848 115 P CB -1.939 29.370 31.700 -0.652 0.000 0.787 116 P HA 0.068 nan 4.420 nan 0.000 0.271 116 P C 0.775 178.129 177.300 0.089 0.000 1.216 116 P CA 0.519 63.728 63.100 0.181 0.000 0.776 116 P CB 0.218 31.992 31.700 0.123 0.000 0.881 117 A N 3.908 126.756 122.820 0.046 0.000 2.067 117 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 117 A C 1.416 178.960 177.584 -0.067 0.000 1.156 117 A CA 0.807 52.867 52.037 0.037 0.000 0.683 117 A CB -0.981 17.961 19.000 -0.097 0.000 0.808 117 A HN 0.686 nan 8.150 nan 0.000 0.455 118 N N -0.379 118.289 118.700 -0.054 0.000 2.535 118 N HA -0.056 4.684 4.740 -0.000 0.000 0.203 118 N C 0.280 175.770 175.510 -0.034 0.000 1.301 118 N CA 0.603 53.623 53.050 -0.050 0.000 0.859 118 N CB -0.042 38.423 38.487 -0.037 0.000 1.055 118 N HN 0.679 nan 8.380 nan 0.000 0.457 119 Q N -1.039 118.741 119.800 -0.034 0.000 1.859 119 Q HA 0.083 4.423 4.340 -0.000 0.000 0.180 119 Q C 0.190 176.154 176.000 -0.061 0.000 0.765 119 Q CA 0.123 55.908 55.803 -0.029 0.000 0.888 119 Q CB 0.809 29.547 28.738 -0.001 0.000 1.230 119 Q HN 0.474 nan 8.270 nan 0.000 0.402 120 S N -2.102 113.539 115.700 -0.099 0.000 3.798 120 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 120 S C 0.907 175.317 174.600 -0.316 0.000 1.126 120 S CA -0.161 57.908 58.200 -0.219 0.000 1.030 120 S CB -0.325 62.717 63.200 -0.263 0.000 1.189 120 S HN 0.166 nan 8.310 nan 0.000 0.464 121 Y N 1.760 121.961 120.300 -0.166 0.000 2.503 121 Y HA 0.537 5.087 4.550 -0.000 0.000 0.278 121 Y C 1.974 177.633 175.900 -0.400 0.000 1.111 121 Y CA 0.190 58.116 58.100 -0.289 0.000 1.270 121 Y CB 0.001 38.201 38.460 -0.434 0.000 1.063 121 Y HN 0.286 nan 8.280 nan 0.000 0.548 122 I N -1.576 118.866 120.570 -0.214 0.000 2.927 122 I HA -0.034 4.136 4.170 -0.000 0.000 0.268 122 I C 0.256 176.312 176.117 -0.101 0.000 1.153 122 I CA 0.099 61.279 61.300 -0.200 0.000 1.459 122 I CB 0.017 37.911 38.000 -0.177 0.000 1.149 122 I HN -0.308 nan 8.210 nan 0.000 0.443 123 V N 4.264 124.132 119.914 -0.077 0.000 2.536 123 V HA -0.142 3.978 4.120 -0.000 0.000 0.287 123 V C 1.536 177.631 176.094 0.002 0.000 0.979 123 V CA 0.780 63.059 62.300 -0.035 0.000 1.161 123 V CB -0.343 31.452 31.823 -0.047 0.000 0.915 123 V HN 0.281 nan 8.190 nan 0.000 0.467 124 I N 2.438 123.044 120.570 0.059 0.000 2.493 124 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 124 I C 1.872 178.056 176.117 0.113 0.000 1.160 124 I CA 0.866 62.262 61.300 0.161 0.000 1.445 124 I CB -0.292 37.841 38.000 0.222 0.000 1.086 124 I HN 0.633 nan 8.210 nan 0.000 0.433 125 D N 1.635 122.065 120.400 0.051 0.000 2.077 125 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 125 D C 2.063 178.367 176.300 0.006 0.000 0.989 125 D CA 1.053 55.067 54.000 0.024 0.000 0.831 125 D CB -0.291 40.514 40.800 0.008 0.000 0.979 125 D HN 0.186 nan 8.370 nan 0.000 0.449 126 K N 0.952 121.340 120.400 -0.019 0.000 2.015 126 K HA -0.153 4.167 4.320 -0.000 0.000 0.220 126 K C 2.439 179.002 176.600 -0.061 0.000 1.055 126 K CA 0.720 56.966 56.287 -0.068 0.000 0.951 126 K CB -1.044 31.394 32.500 -0.102 0.000 0.725 126 K HN 0.073 nan 8.250 nan 0.000 0.449 127 V N 1.605 121.511 119.914 -0.014 0.000 2.222 127 V HA -0.344 3.776 4.120 -0.000 0.000 0.252 127 V C 2.542 178.677 176.094 0.069 0.000 1.060 127 V CA 2.402 64.731 62.300 0.049 0.000 1.027 127 V CB -0.548 31.384 31.823 0.182 0.000 0.644 127 V HN 0.277 nan 8.190 nan 0.000 0.448 128 M N 0.416 120.074 119.600 0.097 0.000 2.163 128 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 128 M C 2.219 178.523 176.300 0.007 0.000 1.071 128 M CA 2.399 57.726 55.300 0.046 0.000 1.093 128 M CB -1.277 31.339 32.600 0.027 0.000 1.285 128 M HN 0.368 nan 8.290 nan 0.000 0.420 129 A N -0.800 122.015 122.820 -0.008 0.000 1.954 129 A HA -0.230 4.090 4.320 -0.000 0.000 0.222 129 A C 2.302 179.866 177.584 -0.033 0.000 1.199 129 A CA 2.920 54.943 52.037 -0.024 0.000 0.657 129 A CB -1.456 17.521 19.000 -0.037 0.000 0.823 129 A HN 0.673 nan 8.150 nan 0.000 0.463 130 A N -0.671 122.120 122.820 -0.048 0.000 1.935 130 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 130 A C 2.036 179.613 177.584 -0.013 0.000 1.178 130 A CA 1.046 53.051 52.037 -0.053 0.000 0.640 130 A CB -0.488 18.452 19.000 -0.100 0.000 0.825 130 A HN 0.504 nan 8.150 nan 0.000 0.447 131 I N -0.813 119.762 120.570 0.008 0.000 2.335 131 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 131 I C 2.731 178.852 176.117 0.007 0.000 1.129 131 I CA 1.401 62.714 61.300 0.023 0.000 1.402 131 I CB -0.290 37.730 38.000 0.034 0.000 1.069 131 I HN 0.270 nan 8.210 nan 0.000 0.424 132 R N 0.477 120.976 120.500 -0.002 0.000 2.090 132 R HA 0.130 4.470 4.340 -0.000 0.000 0.219 132 R C 2.521 178.821 176.300 -0.001 0.000 1.100 132 R CA 0.939 57.037 56.100 -0.004 0.000 0.991 132 R CB -0.357 29.938 30.300 -0.009 0.000 0.893 132 R HN 0.266 nan 8.270 nan 0.000 0.443 133 A N 0.803 123.621 122.820 -0.004 0.000 2.042 133 A HA -0.209 4.111 4.320 -0.000 0.000 0.222 133 A C 1.930 179.518 177.584 0.006 0.000 1.167 133 A CA 2.294 54.330 52.037 -0.002 0.000 0.649 133 A CB -0.655 18.337 19.000 -0.013 0.000 0.809 133 A HN 0.517 nan 8.150 nan 0.000 0.457 134 T N -4.830 109.730 114.554 0.009 0.000 3.040 134 T HA 0.458 4.808 4.350 -0.000 0.000 0.266 134 T C 0.841 175.552 174.700 0.018 0.000 1.005 134 T CA 0.843 62.953 62.100 0.018 0.000 0.906 134 T CB -0.043 68.840 68.868 0.025 0.000 1.082 134 T HN 1.927 nan 8.240 nan 0.000 0.531 135 G N 1.612 110.419 108.800 0.012 0.000 3.144 135 G HA2 0.255 4.215 3.960 -0.000 0.000 0.247 135 G HA3 0.255 4.215 3.960 -0.000 0.000 0.247 135 G C 0.244 175.150 174.900 0.012 0.000 0.899 135 G CA -0.404 44.702 45.100 0.010 0.000 0.822 135 G HN 0.954 nan 8.290 nan 0.000 0.362 136 A N 1.915 124.738 122.820 0.005 0.000 2.262 136 A HA 0.816 5.136 4.320 -0.000 0.000 0.275 136 A C 1.384 178.967 177.584 -0.002 0.000 1.402 136 A CA 1.883 53.922 52.037 0.004 0.000 0.817 136 A CB 0.431 19.427 19.000 -0.007 0.000 1.271 136 A HN 2.534 nan 8.150 nan 0.000 0.520 137 Q N -4.594 115.198 119.800 -0.012 0.000 2.959 137 Q HA 0.234 4.574 4.340 -0.000 0.000 0.169 137 Q C -0.483 175.489 176.000 -0.047 0.000 0.839 137 Q CA 1.583 57.367 55.803 -0.032 0.000 0.578 137 Q CB -0.860 27.869 28.738 -0.016 0.000 0.943 137 Q HN 2.448 nan 8.270 nan 0.000 0.430 138 A N 0.224 123.034 122.820 -0.018 0.000 1.482 138 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 138 A C -1.230 176.364 177.584 0.016 0.000 1.280 138 A CA 0.102 52.131 52.037 -0.014 0.000 1.073 138 A CB 0.007 18.990 19.000 -0.028 0.000 0.937 138 A HN 0.745 nan 8.150 nan 0.000 0.497 139 V N 3.601 123.528 119.914 0.022 0.000 2.834 139 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 139 V C -0.071 176.028 176.094 0.009 0.000 1.066 139 V CA -0.070 62.266 62.300 0.061 0.000 1.052 139 V CB 1.313 33.215 31.823 0.130 0.000 1.021 139 V HN 0.937 nan 8.190 nan 0.000 0.480 140 H N 7.315 126.340 119.070 -0.075 0.000 2.600 140 H HA 0.581 5.137 4.556 0.000 0.000 0.357 140 H C -2.435 172.781 175.328 -0.187 0.000 1.106 140 H CA -2.136 53.811 56.048 -0.168 0.000 1.193 140 H CB 2.736 32.431 29.762 -0.112 0.000 1.594 140 H HN 0.460 nan 8.280 nan 0.000 0.526 141 P HA 0.143 nan 4.420 nan 0.000 0.267 141 P C 0.865 178.192 177.300 0.046 0.000 1.289 141 P CA 1.124 64.235 63.100 0.018 0.000 0.866 141 P CB 1.195 32.782 31.700 -0.187 0.000 1.309 142 G N 1.088 109.991 108.800 0.173 0.000 3.181 142 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.322 142 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.322 142 G C -0.184 174.708 174.900 -0.012 0.000 1.246 142 G CA 1.002 45.952 45.100 -0.250 0.000 0.989 142 G HN 0.550 nan 8.290 nan 0.000 0.607 143 Y N -4.019 116.237 120.300 -0.073 0.000 2.814 143 Y HA 0.502 5.052 4.550 -0.000 0.000 0.348 143 Y C 1.138 176.957 175.900 -0.135 0.000 1.245 143 Y CA -0.154 57.917 58.100 -0.048 0.000 1.086 143 Y CB 0.547 38.989 38.460 -0.030 0.000 1.373 143 Y HN 2.279 nan 8.280 nan 0.000 0.451 144 G N -0.252 108.720 108.800 0.288 0.000 2.219 144 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.271 144 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.271 144 G C 0.007 175.033 174.900 0.209 0.000 0.991 144 G CA 1.576 46.776 45.100 0.167 0.000 0.685 144 G HN 0.763 nan 8.290 nan 0.000 0.531 145 F N -2.217 117.770 119.950 0.060 0.000 2.056 145 F HA 0.423 4.950 4.527 -0.000 0.000 0.210 145 F C 1.489 177.280 175.800 -0.016 0.000 1.238 145 F CA -0.561 57.438 58.000 -0.002 0.000 1.288 145 F CB 0.096 39.055 39.000 -0.069 0.000 1.811 145 F HN -0.058 nan 8.300 nan 0.000 0.251 146 L N 0.863 122.171 121.223 0.141 0.000 2.741 146 L HA 0.136 4.476 4.340 -0.000 0.000 0.237 146 L C 1.815 178.774 176.870 0.150 0.000 1.178 146 L CA 0.258 55.089 54.840 -0.015 0.000 0.973 146 L CB -0.338 41.430 42.059 -0.485 0.000 1.255 146 L HN 0.182 nan 8.230 nan 0.000 0.498 147 S N -1.038 114.777 115.700 0.192 0.000 2.442 147 S HA -0.073 4.397 4.470 -0.000 0.000 0.236 147 S C 0.805 175.661 174.600 0.427 0.000 1.007 147 S CA 0.823 59.194 58.200 0.285 0.000 0.965 147 S CB -0.201 63.131 63.200 0.220 0.000 0.773 147 S HN 0.557 nan 8.310 nan 0.000 0.504 148 E N 1.138 121.509 120.200 0.285 0.000 4.090 148 E HA 0.281 4.631 4.350 -0.000 0.000 0.235 148 E C -1.215 175.475 176.600 0.150 0.000 1.187 148 E CA -0.240 56.281 56.400 0.202 0.000 1.308 148 E CB 0.397 30.192 29.700 0.158 0.000 1.222 148 E HN 0.277 nan 8.360 nan 0.000 0.414 149 N N 0.956 119.760 118.700 0.173 0.000 2.609 149 N HA 0.104 4.844 4.740 -0.000 0.000 0.268 149 N C 0.383 175.977 175.510 0.139 0.000 1.106 149 N CA -0.025 53.106 53.050 0.135 0.000 0.823 149 N CB 1.365 39.931 38.487 0.131 0.000 1.263 149 N HN -0.048 nan 8.380 nan 0.000 0.533 150 S N 2.748 118.484 115.700 0.060 0.000 2.390 150 S HA -0.249 4.221 4.470 -0.000 0.000 0.234 150 S C 1.626 176.253 174.600 0.045 0.000 1.063 150 S CA 1.471 59.678 58.200 0.012 0.000 1.108 150 S CB -0.049 63.145 63.200 -0.010 0.000 0.975 150 S HN 0.636 nan 8.310 nan 0.000 0.442 151 K N -0.146 120.297 120.400 0.072 0.000 2.071 151 K HA -0.239 4.081 4.320 -0.000 0.000 0.217 151 K C 1.871 178.542 176.600 0.118 0.000 1.054 151 K CA 2.131 58.465 56.287 0.079 0.000 0.937 151 K CB -0.498 32.055 32.500 0.089 0.000 0.719 151 K HN 0.450 nan 8.250 nan 0.000 0.454 152 F N 1.070 121.044 119.950 0.039 0.000 2.234 152 F HA -0.115 4.412 4.527 0.000 0.000 0.299 152 F C 2.142 177.992 175.800 0.084 0.000 1.087 152 F CA 1.135 59.182 58.000 0.078 0.000 1.340 152 F CB -0.134 38.945 39.000 0.132 0.000 1.031 152 F HN 0.002 nan 8.300 nan 0.000 0.500 153 A N -0.292 122.593 122.820 0.108 0.000 1.972 153 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 153 A C 2.024 179.494 177.584 -0.190 0.000 1.169 153 A CA 1.917 53.858 52.037 -0.160 0.000 0.635 153 A CB -0.684 18.118 19.000 -0.330 0.000 0.810 153 A HN 0.467 nan 8.150 nan 0.000 0.446 154 E N -0.229 119.896 120.200 -0.125 0.000 2.102 154 E HA 0.175 4.525 4.350 -0.000 0.000 0.190 154 E C 2.019 178.548 176.600 -0.119 0.000 0.971 154 E CA 1.106 57.439 56.400 -0.111 0.000 0.821 154 E CB -0.460 29.198 29.700 -0.071 0.000 0.777 154 E HN 0.398 nan 8.360 nan 0.000 0.460 155 A N 0.643 123.387 122.820 -0.126 0.000 2.032 155 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 155 A C 2.165 179.637 177.584 -0.187 0.000 1.165 155 A CA 1.295 53.252 52.037 -0.133 0.000 0.645 155 A CB -0.654 18.277 19.000 -0.114 0.000 0.807 155 A HN 0.335 nan 8.150 nan 0.000 0.453 156 L N -1.370 119.692 121.223 -0.269 0.000 2.095 156 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 156 L C 2.619 179.409 176.870 -0.134 0.000 1.080 156 L CA 1.602 56.296 54.840 -0.242 0.000 0.759 156 L CB -0.438 41.457 42.059 -0.273 0.000 0.914 156 L HN 0.580 nan 8.230 nan 0.000 0.439 157 E N 0.840 120.969 120.200 -0.119 0.000 2.150 157 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 157 E C 1.829 178.385 176.600 -0.073 0.000 0.985 157 E CA 0.886 57.235 56.400 -0.086 0.000 0.814 157 E CB 0.045 29.693 29.700 -0.087 0.000 0.752 157 E HN 0.422 nan 8.360 nan 0.000 0.466 158 A N 0.463 123.236 122.820 -0.079 0.000 2.247 158 A HA -0.069 4.251 4.320 -0.000 0.000 0.205 158 A C 0.996 178.546 177.584 -0.057 0.000 1.261 158 A CA 0.697 52.697 52.037 -0.062 0.000 0.853 158 A CB -0.089 18.876 19.000 -0.060 0.000 0.793 158 A HN 0.253 nan 8.150 nan 0.000 0.487 159 E N -3.126 117.036 120.200 -0.063 0.000 2.652 159 E HA 0.175 4.525 4.350 -0.000 0.000 0.197 159 E C 1.118 177.688 176.600 -0.048 0.000 0.936 159 E CA 0.797 57.164 56.400 -0.054 0.000 1.638 159 E CB -0.026 29.636 29.700 -0.064 0.000 1.884 159 E HN 0.903 nan 8.360 nan 0.000 1.005 160 G N 1.629 110.396 108.800 -0.054 0.000 2.184 160 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 160 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 160 G C 0.319 175.189 174.900 -0.049 0.000 0.995 160 G CA 0.193 45.264 45.100 -0.048 0.000 0.651 160 G HN 0.087 nan 8.290 nan 0.000 0.511 161 V N 2.776 122.657 119.914 -0.055 0.000 2.390 161 V HA 0.258 4.378 4.120 -0.000 0.000 0.260 161 V C 1.419 177.497 176.094 -0.027 0.000 1.043 161 V CA -0.177 62.095 62.300 -0.046 0.000 1.047 161 V CB 0.459 32.245 31.823 -0.061 0.000 1.066 161 V HN 0.343 nan 8.190 nan 0.000 0.481 162 I N 6.139 126.695 120.570 -0.024 0.000 2.755 162 I HA -0.041 4.129 4.170 -0.000 0.000 0.303 162 I C 0.671 176.828 176.117 0.066 0.000 1.168 162 I CA 0.116 61.416 61.300 0.002 0.000 1.588 162 I CB -0.487 37.491 38.000 -0.037 0.000 1.509 162 I HN 0.580 nan 8.210 nan 0.000 0.734 163 F N 8.023 127.925 119.950 -0.079 0.000 2.526 163 F HA 0.030 4.557 4.527 -0.000 0.000 0.327 163 F C 0.630 176.384 175.800 -0.077 0.000 1.271 163 F CA -0.081 57.892 58.000 -0.045 0.000 0.992 163 F CB -0.002 38.977 39.000 -0.036 0.000 1.284 163 F HN 0.195 nan 8.300 nan 0.000 0.635 164 V N 8.055 127.936 119.914 -0.055 0.000 2.452 164 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 164 V C 0.497 176.517 176.094 -0.124 0.000 0.995 164 V CA 1.301 63.541 62.300 -0.100 0.000 1.116 164 V CB -0.423 31.283 31.823 -0.195 0.000 0.954 164 V HN 1.134 nan 8.190 nan 0.000 0.473 165 G N 7.173 116.030 108.800 0.095 0.000 2.553 165 G HA2 0.194 4.154 3.960 -0.000 0.000 0.106 165 G HA3 0.194 4.154 3.960 -0.000 0.000 0.106 165 G C -3.485 171.452 174.900 0.061 0.000 1.126 165 G CA -0.038 45.152 45.100 0.150 0.000 1.075 165 G HN 0.612 nan 8.290 nan 0.000 0.472 166 P HA 0.463 nan 4.420 nan 0.000 0.289 166 P C -2.724 174.370 177.300 -0.343 0.000 1.293 166 P CA -1.822 61.022 63.100 -0.427 0.000 0.897 166 P CB 1.601 32.836 31.700 -0.775 0.000 1.166 167 P HA 0.022 nan 4.420 nan 0.000 0.271 167 P C 0.771 177.909 177.300 -0.271 0.000 1.220 167 P CA -0.182 62.757 63.100 -0.268 0.000 0.768 167 P CB 0.759 32.345 31.700 -0.190 0.000 0.848 168 K N 2.666 122.890 120.400 -0.294 0.000 2.448 168 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 168 K C 1.435 177.950 176.600 -0.142 0.000 1.045 168 K CA 1.992 58.138 56.287 -0.235 0.000 0.933 168 K CB -1.480 30.894 32.500 -0.210 0.000 0.755 168 K HN 0.523 nan 8.250 nan 0.000 0.481 169 G N 1.339 110.063 108.800 -0.126 0.000 2.499 169 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.213 169 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.213 169 G C 1.784 176.646 174.900 -0.063 0.000 1.230 169 G CA 1.074 46.127 45.100 -0.078 0.000 0.813 169 G HN 0.432 nan 8.290 nan 0.000 0.542 170 A N 0.517 123.290 122.820 -0.078 0.000 2.042 170 A HA -0.063 4.257 4.320 -0.000 0.000 0.222 170 A C 2.374 179.942 177.584 -0.027 0.000 1.167 170 A CA 1.443 53.453 52.037 -0.044 0.000 0.649 170 A CB -0.423 18.524 19.000 -0.088 0.000 0.809 170 A HN 0.425 nan 8.150 nan 0.000 0.457 171 I N -0.832 119.693 120.570 -0.074 0.000 2.202 171 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 171 I C 2.383 178.506 176.117 0.010 0.000 1.091 171 I CA 1.714 62.995 61.300 -0.032 0.000 1.368 171 I CB -0.403 37.553 38.000 -0.074 0.000 1.058 171 I HN 0.397 nan 8.210 nan 0.000 0.410 172 E N 0.908 121.105 120.200 -0.006 0.000 2.274 172 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 172 E C 2.191 178.807 176.600 0.027 0.000 0.996 172 E CA 0.863 57.270 56.400 0.011 0.000 0.840 172 E CB -0.096 29.603 29.700 -0.002 0.000 0.772 172 E HN 0.488 nan 8.360 nan 0.000 0.491 173 A N 1.762 124.599 122.820 0.029 0.000 1.834 173 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 173 A C 1.893 179.522 177.584 0.075 0.000 1.203 173 A CA 1.319 53.384 52.037 0.046 0.000 0.621 173 A CB -0.269 18.760 19.000 0.049 0.000 0.841 173 A HN 0.125 nan 8.150 nan 0.000 0.446 174 M N 0.577 120.238 119.600 0.102 0.000 2.696 174 M HA 0.092 4.572 4.480 -0.000 0.000 0.220 174 M C 1.709 178.074 176.300 0.108 0.000 1.133 174 M CA 0.490 55.871 55.300 0.135 0.000 1.016 174 M CB -1.702 31.007 32.600 0.182 0.000 1.740 174 M HN 0.482 nan 8.290 nan 0.000 0.502 175 G N 0.336 109.184 108.800 0.081 0.000 2.494 175 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 175 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 175 G C 0.093 175.029 174.900 0.061 0.000 1.140 175 G CA 0.048 45.188 45.100 0.067 0.000 0.801 175 G HN 0.472 nan 8.290 nan 0.000 0.536 176 D N -0.894 119.542 120.400 0.061 0.000 2.256 176 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 176 D C 1.358 177.699 176.300 0.068 0.000 1.062 176 D CA -0.591 53.442 54.000 0.055 0.000 0.832 176 D CB 1.417 42.243 40.800 0.044 0.000 1.135 176 D HN -0.037 nan 8.370 nan 0.000 0.484 177 K N 2.535 122.974 120.400 0.064 0.000 2.000 177 K HA -0.198 4.122 4.320 -0.000 0.000 0.218 177 K C 1.697 178.345 176.600 0.079 0.000 1.053 177 K CA 1.613 57.946 56.287 0.076 0.000 0.946 177 K CB -0.336 32.199 32.500 0.057 0.000 0.723 177 K HN 0.468 nan 8.250 nan 0.000 0.446 178 I N 1.566 122.170 120.570 0.057 0.000 2.065 178 I HA -0.383 3.787 4.170 -0.000 0.000 0.236 178 I C 2.463 178.610 176.117 0.050 0.000 1.028 178 I CA 1.984 63.312 61.300 0.047 0.000 1.299 178 I CB -1.330 36.690 38.000 0.033 0.000 1.015 178 I HN 0.248 nan 8.210 nan 0.000 0.396 179 T N 0.296 114.879 114.554 0.048 0.000 2.597 179 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 179 T C 2.073 176.807 174.700 0.057 0.000 1.053 179 T CA 2.244 64.371 62.100 0.045 0.000 1.165 179 T CB -0.726 68.168 68.868 0.044 0.000 0.863 179 T HN 0.353 nan 8.240 nan 0.000 0.427 180 S N 1.352 117.106 115.700 0.090 0.000 2.365 180 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 180 S C 2.134 176.798 174.600 0.106 0.000 1.039 180 S CA 1.057 59.338 58.200 0.135 0.000 1.033 180 S CB -0.289 63.045 63.200 0.222 0.000 0.887 180 S HN 0.401 nan 8.310 nan 0.000 0.447 181 K N 1.478 121.944 120.400 0.110 0.000 2.034 181 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 181 K C 2.114 178.715 176.600 0.002 0.000 1.051 181 K CA 1.440 57.772 56.287 0.076 0.000 0.931 181 K CB -0.559 31.981 32.500 0.067 0.000 0.715 181 K HN 0.349 nan 8.250 nan 0.000 0.446 182 K N 0.731 121.135 120.400 0.006 0.000 2.002 182 K HA -0.019 4.301 4.320 -0.000 0.000 0.209 182 K C 2.206 178.785 176.600 -0.034 0.000 1.048 182 K CA 1.075 57.354 56.287 -0.013 0.000 0.930 182 K CB -0.173 32.327 32.500 -0.000 0.000 0.714 182 K HN 0.050 nan 8.250 nan 0.000 0.438 183 I N 0.718 121.275 120.570 -0.022 0.000 2.623 183 I HA -0.281 3.889 4.170 -0.000 0.000 0.261 183 I C 2.066 178.132 176.117 -0.086 0.000 1.204 183 I CA 1.021 62.302 61.300 -0.030 0.000 1.444 183 I CB -0.275 37.728 38.000 0.005 0.000 1.094 183 I HN 0.229 nan 8.210 nan 0.000 0.451 184 A N -0.176 122.546 122.820 -0.163 0.000 2.014 184 A HA -0.017 4.303 4.320 -0.000 0.000 0.210 184 A C 2.172 179.642 177.584 -0.190 0.000 1.188 184 A CA 0.079 51.944 52.037 -0.288 0.000 0.731 184 A CB -0.100 18.502 19.000 -0.663 0.000 0.858 184 A HN 0.325 nan 8.150 nan 0.000 0.464 185 Q N 0.571 120.293 119.800 -0.130 0.000 1.900 185 Q HA -0.261 4.079 4.340 -0.000 0.000 0.219 185 Q C 1.953 177.913 176.000 -0.065 0.000 1.012 185 Q CA 1.749 57.502 55.803 -0.084 0.000 0.876 185 Q CB -0.463 28.243 28.738 -0.052 0.000 0.952 185 Q HN 0.793 nan 8.270 nan 0.000 0.419 186 E N 1.050 121.222 120.200 -0.047 0.000 2.267 186 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 186 E C 1.552 178.131 176.600 -0.035 0.000 0.998 186 E CA 1.457 57.837 56.400 -0.033 0.000 0.830 186 E CB -0.373 29.314 29.700 -0.023 0.000 0.751 186 E HN 0.363 nan 8.360 nan 0.000 0.491 187 A N 2.040 124.831 122.820 -0.049 0.000 2.248 187 A HA -0.133 4.187 4.320 -0.000 0.000 0.210 187 A C 0.714 178.271 177.584 -0.045 0.000 1.174 187 A CA 0.864 52.875 52.037 -0.044 0.000 0.750 187 A CB -1.191 17.772 19.000 -0.063 0.000 0.780 187 A HN 0.570 nan 8.150 nan 0.000 0.478 188 N N -2.860 115.809 118.700 -0.052 0.000 2.735 188 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 188 N C -0.749 174.725 175.510 -0.060 0.000 1.083 188 N CA 0.811 53.832 53.050 -0.048 0.000 0.703 188 N CB -2.539 35.933 38.487 -0.026 0.000 1.005 188 N HN 0.187 nan 8.380 nan 0.000 0.550 189 V N 0.261 120.112 119.914 -0.105 0.000 2.383 189 V HA 0.396 4.516 4.120 -0.000 0.000 0.275 189 V C 1.054 177.059 176.094 -0.148 0.000 1.036 189 V CA -0.283 61.935 62.300 -0.137 0.000 0.889 189 V CB 1.203 32.860 31.823 -0.277 0.000 0.985 189 V HN 0.575 nan 8.190 nan 0.000 0.459 190 S N 4.835 120.456 115.700 -0.132 0.000 2.542 190 S HA 0.120 4.590 4.470 -0.000 0.000 0.287 190 S C 0.118 174.700 174.600 -0.031 0.000 1.315 190 S CA 0.459 58.565 58.200 -0.156 0.000 1.037 190 S CB 0.164 63.119 63.200 -0.408 0.000 0.822 190 S HN 0.941 nan 8.310 nan 0.000 0.513 191 T N 2.764 117.375 114.554 0.096 0.000 2.957 191 T HA 0.201 4.551 4.350 -0.000 0.000 0.336 191 T C -0.981 173.809 174.700 0.149 0.000 1.462 191 T CA -0.727 61.473 62.100 0.167 0.000 1.073 191 T CB 1.138 70.047 68.868 0.069 0.000 1.319 191 T HN 0.529 nan 8.240 nan 0.000 0.485 192 V N 4.334 124.230 119.914 -0.030 0.000 2.479 192 V HA 0.066 4.186 4.120 -0.000 0.000 0.284 192 V C -1.653 174.327 176.094 -0.191 0.000 0.981 192 V CA -0.542 61.509 62.300 -0.415 0.000 1.139 192 V CB -0.656 30.951 31.823 -0.360 0.000 0.947 192 V HN 0.705 nan 8.190 nan 0.000 0.468 193 P HA 0.263 nan 4.420 nan 0.000 0.272 193 P C 0.556 177.809 177.300 -0.077 0.000 1.225 193 P CA 1.517 64.569 63.100 -0.079 0.000 0.800 193 P CB 0.186 31.850 31.700 -0.061 0.000 0.894 265 T N 0.493 115.082 114.554 0.057 0.000 4.971 265 T HA 0.077 4.427 4.350 -0.000 0.000 0.217 265 T C 0.413 175.134 174.700 0.034 0.000 0.770 265 T CA 0.136 62.263 62.100 0.046 0.000 2.187 265 T CB -0.145 68.759 68.868 0.060 0.000 1.552 265 T HN 0.719 nan 8.240 nan 0.000 0.277 266 Q N 3.163 122.976 119.800 0.021 0.000 2.409 266 Q HA 0.225 4.565 4.340 -0.000 0.000 0.240 266 Q C -2.421 173.562 176.000 -0.028 0.000 1.226 266 Q CA -1.666 54.129 55.803 -0.013 0.000 0.895 266 Q CB -0.518 28.187 28.738 -0.055 0.000 1.491 266 Q HN 0.468 nan 8.270 nan 0.000 0.509 267 P HA 0.067 nan 4.420 nan 0.000 0.271 267 P C -0.557 176.749 177.300 0.011 0.000 1.233 267 P CA 0.179 63.297 63.100 0.029 0.000 0.764 267 P CB 0.542 32.270 31.700 0.048 0.000 0.825 268 R N 2.336 122.838 120.500 0.003 0.000 2.439 268 R HA 0.281 4.621 4.340 -0.000 0.000 0.310 268 R C 0.200 176.558 176.300 0.097 0.000 0.955 268 R CA -0.751 55.351 56.100 0.002 0.000 0.853 268 R CB 1.252 31.474 30.300 -0.131 0.000 1.171 268 R HN 0.583 nan 8.270 nan 0.000 0.449 269 H N 5.492 124.574 119.070 0.020 0.000 3.015 269 H HA 0.208 4.764 4.556 0.000 0.000 0.268 269 H C -0.737 174.608 175.328 0.027 0.000 1.113 269 H CA 0.174 56.242 56.048 0.033 0.000 1.479 269 H CB 0.206 29.978 29.762 0.016 0.000 1.493 269 H HN 0.539 nan 8.280 nan 0.000 0.486 270 I N 6.265 126.873 120.570 0.063 0.000 2.439 270 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 270 I C -0.060 175.995 176.117 -0.104 0.000 1.021 270 I CA -0.698 60.637 61.300 0.059 0.000 1.091 270 I CB 1.772 39.818 38.000 0.076 0.000 1.242 270 I HN 0.591 nan 8.210 nan 0.000 0.439 271 E N 6.498 126.637 120.200 -0.101 0.000 2.222 271 E HA 0.737 5.087 4.350 -0.000 0.000 0.267 271 E C -1.322 175.102 176.600 -0.292 0.000 0.963 271 E CA -0.905 55.349 56.400 -0.244 0.000 0.837 271 E CB 2.742 32.389 29.700 -0.089 0.000 1.183 271 E HN 0.296 nan 8.360 nan 0.000 0.403 272 I N 1.387 121.714 120.570 -0.405 0.000 2.433 272 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 272 I C -0.690 175.308 176.117 -0.197 0.000 1.001 272 I CA -0.601 60.501 61.300 -0.329 0.000 1.119 272 I CB 1.966 39.672 38.000 -0.490 0.000 1.289 272 I HN 0.502 nan 8.210 nan 0.000 0.438 273 Q N 5.864 125.601 119.800 -0.105 0.000 2.331 273 Q HA 0.626 4.966 4.340 -0.000 0.000 0.257 273 Q C -1.125 174.857 176.000 -0.031 0.000 0.957 273 Q CA -0.488 55.277 55.803 -0.063 0.000 0.923 273 Q CB 1.170 29.891 28.738 -0.028 0.000 1.212 273 Q HN 0.526 nan 8.270 nan 0.000 0.443 274 V N 2.144 122.016 119.914 -0.070 0.000 2.815 274 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 274 V C -1.041 175.005 176.094 -0.080 0.000 1.064 274 V CA -1.012 61.260 62.300 -0.047 0.000 0.952 274 V CB 2.006 33.786 31.823 -0.071 0.000 1.020 274 V HN 0.759 nan 8.190 nan 0.000 0.439 275 L N 2.544 123.748 121.223 -0.032 0.000 2.464 275 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 275 L C -0.290 176.597 176.870 0.029 0.000 0.965 275 L CA -0.355 54.485 54.840 0.000 0.000 0.833 275 L CB 1.920 43.986 42.059 0.011 0.000 1.296 275 L HN 1.080 nan 8.230 nan 0.000 0.405 276 C N 0.989 120.332 119.300 0.072 0.000 2.596 276 C HA 0.757 5.217 4.460 -0.000 0.000 0.072 276 C C -0.638 174.389 174.990 0.061 0.000 2.303 276 C CA 0.150 59.212 59.018 0.075 0.000 1.565 276 C CB 0.403 28.209 27.740 0.110 0.000 2.509 276 C HN 0.982 nan 8.230 nan 0.000 0.371 277 D N -1.564 118.855 120.400 0.033 0.000 3.302 277 D HA -0.001 4.639 4.640 -0.000 0.000 0.302 277 D C -0.689 175.496 176.300 -0.192 0.000 1.026 277 D CA -0.243 53.715 54.000 -0.070 0.000 0.712 277 D CB -0.446 40.345 40.800 -0.015 0.000 1.610 277 D HN 0.129 nan 8.370 nan 0.000 0.502 278 S N -0.863 114.574 115.700 -0.438 0.000 2.786 278 S HA 0.025 4.495 4.470 -0.000 0.000 0.223 278 S C 0.106 174.478 174.600 -0.380 0.000 0.956 278 S CA -0.109 57.868 58.200 -0.372 0.000 0.961 278 S CB -0.510 62.504 63.200 -0.310 0.000 0.784 278 S HN 0.404 nan 8.310 nan 0.000 0.519 279 H N -0.310 118.777 119.070 0.029 0.000 2.481 279 H HA 0.341 4.897 4.556 0.000 0.000 0.273 279 H C 1.621 176.965 175.328 0.026 0.000 1.145 279 H CA 0.067 56.129 56.048 0.024 0.000 0.964 279 H CB -0.234 29.542 29.762 0.024 0.000 1.722 279 H HN 0.397 nan 8.280 nan 0.000 0.573 280 G N 1.438 110.283 108.800 0.075 0.000 2.530 280 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.247 280 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.247 280 G C 0.599 175.537 174.900 0.065 0.000 1.067 280 G CA 0.739 45.878 45.100 0.064 0.000 0.650 280 G HN 0.420 nan 8.290 nan 0.000 0.531 281 N N 1.244 119.992 118.700 0.080 0.000 2.326 281 N HA 0.513 5.253 4.740 -0.000 0.000 0.239 281 N C 0.442 175.985 175.510 0.056 0.000 1.301 281 N CA 1.405 54.493 53.050 0.064 0.000 0.909 281 N CB 0.816 39.346 38.487 0.071 0.000 1.156 281 N HN 1.241 nan 8.380 nan 0.000 0.462 282 G N -0.903 107.923 108.800 0.043 0.000 2.433 282 G HA2 0.469 4.429 3.960 -0.000 0.000 0.306 282 G HA3 0.469 4.429 3.960 -0.000 0.000 0.306 282 G C -1.362 173.553 174.900 0.025 0.000 1.627 282 G CA -0.774 44.350 45.100 0.040 0.000 0.893 282 G HN 0.637 nan 8.290 nan 0.000 0.648 283 I N -0.638 119.934 120.570 0.003 0.000 3.095 283 I HA 0.832 5.002 4.170 -0.000 0.000 0.310 283 I C -0.873 175.231 176.117 -0.021 0.000 1.196 283 I CA -1.802 59.472 61.300 -0.044 0.000 0.985 283 I CB 2.372 40.289 38.000 -0.138 0.000 1.250 283 I HN 0.656 nan 8.210 nan 0.000 0.446 284 Y N 2.365 122.638 120.300 -0.045 0.000 2.419 284 Y HA 0.805 5.355 4.550 -0.000 0.000 0.328 284 Y C -0.890 174.971 175.900 -0.065 0.000 1.162 284 Y CA -1.395 56.663 58.100 -0.069 0.000 1.174 284 Y CB 1.152 39.562 38.460 -0.084 0.000 1.228 284 Y HN 0.425 nan 8.280 nan 0.000 0.473 285 L N 3.316 124.578 121.223 0.064 0.000 2.839 285 L HA 0.694 5.034 4.340 -0.000 0.000 0.259 285 L C 0.492 177.383 176.870 0.036 0.000 1.369 285 L CA 0.124 54.957 54.840 -0.012 0.000 0.845 285 L CB 0.317 42.353 42.059 -0.039 0.000 1.181 285 L HN 1.219 nan 8.230 nan 0.000 0.529 286 G N 0.321 109.211 108.800 0.150 0.000 2.760 286 G HA2 0.035 3.995 3.960 -0.000 0.000 0.246 286 G HA3 0.035 3.995 3.960 -0.000 0.000 0.246 286 G C -0.834 174.044 174.900 -0.037 0.000 1.359 286 G CA -0.224 44.904 45.100 0.048 0.000 0.861 286 G HN 0.545 nan 8.290 nan 0.000 0.541 287 E N 0.026 120.171 120.200 -0.091 0.000 2.312 287 E HA 0.741 5.091 4.350 -0.000 0.000 0.267 287 E C -0.479 176.061 176.600 -0.099 0.000 0.894 287 E CA -1.011 55.316 56.400 -0.121 0.000 0.773 287 E CB 1.465 31.077 29.700 -0.148 0.000 1.241 287 E HN 0.803 nan 8.360 nan 0.000 0.432 288 R N 1.250 121.709 120.500 -0.069 0.000 2.534 288 R HA 0.374 4.714 4.340 -0.000 0.000 0.301 288 R C -0.496 175.822 176.300 0.030 0.000 0.961 288 R CA -0.732 55.349 56.100 -0.032 0.000 0.871 288 R CB 2.039 32.323 30.300 -0.027 0.000 1.170 288 R HN 0.610 nan 8.270 nan 0.000 0.446 289 E N 2.390 122.628 120.200 0.063 0.000 2.115 289 E HA 0.199 4.549 4.350 -0.000 0.000 0.282 289 E C -0.737 175.904 176.600 0.069 0.000 0.987 289 E CA -0.584 55.879 56.400 0.106 0.000 0.797 289 E CB 0.821 30.601 29.700 0.133 0.000 1.086 289 E HN 0.683 nan 8.360 nan 0.000 0.397 290 C N 4.056 123.378 119.300 0.038 0.000 2.534 290 C HA 0.241 4.701 4.460 -0.000 0.000 0.285 290 C C 1.555 176.449 174.990 -0.160 0.000 1.505 290 C CA -0.524 58.418 59.018 -0.127 0.000 1.715 290 C CB -1.186 26.364 27.740 -0.316 0.000 2.935 290 C HN 0.671 nan 8.230 nan 0.000 0.540 291 S N 1.863 117.547 115.700 -0.027 0.000 2.368 291 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 291 S C 0.804 175.389 174.600 -0.025 0.000 1.029 291 S CA 0.983 59.186 58.200 0.005 0.000 0.988 291 S CB -0.191 63.018 63.200 0.015 0.000 0.838 291 S HN 0.713 nan 8.310 nan 0.000 0.462 292 I N 3.321 123.846 120.570 -0.075 0.000 2.472 292 I HA 0.127 4.297 4.170 -0.000 0.000 0.305 292 I C 0.201 176.303 176.117 -0.025 0.000 1.196 292 I CA 0.100 61.357 61.300 -0.071 0.000 1.613 292 I CB -1.192 36.656 38.000 -0.254 0.000 1.501 292 I HN 0.242 nan 8.210 nan 0.000 0.754 293 Q N 4.555 124.363 119.800 0.013 0.000 2.372 293 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 293 Q C -0.628 175.381 176.000 0.015 0.000 1.078 293 Q CA -1.107 54.694 55.803 -0.003 0.000 0.806 293 Q CB 2.367 31.068 28.738 -0.062 0.000 1.332 293 Q HN 0.596 nan 8.270 nan 0.000 0.435 294 R N 1.871 122.361 120.500 -0.017 0.000 2.346 294 R HA 0.410 4.750 4.340 -0.000 0.000 0.311 294 R C -0.346 175.885 176.300 -0.116 0.000 0.983 294 R CA -0.299 55.746 56.100 -0.091 0.000 0.880 294 R CB 0.834 30.992 30.300 -0.237 0.000 1.100 294 R HN 0.897 nan 8.270 nan 0.000 0.453 295 R N 2.975 123.414 120.500 -0.102 0.000 3.627 295 R HA -0.312 4.028 4.340 -0.000 0.000 0.281 295 R C -0.395 175.867 176.300 -0.064 0.000 1.140 295 R CA 0.989 57.036 56.100 -0.089 0.000 0.761 295 R CB -1.348 28.878 30.300 -0.123 0.000 1.181 295 R HN 1.085 nan 8.270 nan 0.000 0.472 296 N N -1.733 116.939 118.700 -0.046 0.000 2.972 296 N HA -0.250 4.490 4.740 -0.000 0.000 0.225 296 N C 0.006 175.490 175.510 -0.043 0.000 0.883 296 N CA 1.796 54.826 53.050 -0.034 0.000 1.010 296 N CB -0.506 37.967 38.487 -0.023 0.000 1.052 296 N HN 0.674 nan 8.380 nan 0.000 0.598 297 Q N 2.002 121.772 119.800 -0.051 0.000 2.314 297 Q HA 0.231 4.571 4.340 -0.000 0.000 0.257 297 Q C -0.450 175.552 176.000 0.004 0.000 0.975 297 Q CA -0.264 55.520 55.803 -0.032 0.000 0.933 297 Q CB 0.669 29.364 28.738 -0.072 0.000 1.195 297 Q HN 0.055 nan 8.270 nan 0.000 0.426 298 K N 2.327 122.727 120.400 -0.001 0.000 2.489 298 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 298 K C 0.165 176.798 176.600 0.054 0.000 1.000 298 K CA -0.166 56.108 56.287 -0.022 0.000 1.012 298 K CB 0.927 33.381 32.500 -0.077 0.000 0.903 298 K HN 0.503 nan 8.250 nan 0.000 0.485 299 V N 2.222 122.144 119.914 0.014 0.000 2.948 299 V HA 0.034 4.154 4.120 -0.000 0.000 0.234 299 V C -0.016 176.032 176.094 -0.078 0.000 1.205 299 V CA 0.183 62.501 62.300 0.030 0.000 1.234 299 V CB 1.030 32.901 31.823 0.080 0.000 1.020 299 V HN 0.448 nan 8.190 nan 0.000 0.491 300 V N 1.413 121.256 119.914 -0.118 0.000 2.531 300 V HA 0.605 4.725 4.120 -0.000 0.000 0.301 300 V C -1.171 174.866 176.094 -0.095 0.000 1.034 300 V CA -0.576 61.629 62.300 -0.158 0.000 0.865 300 V CB 1.757 33.396 31.823 -0.307 0.000 0.995 300 V HN 0.436 nan 8.190 nan 0.000 0.424 301 E N 2.918 123.087 120.200 -0.052 0.000 2.256 301 E HA 0.733 5.083 4.350 -0.000 0.000 0.267 301 E C -0.768 175.871 176.600 0.065 0.000 0.892 301 E CA -0.774 55.620 56.400 -0.009 0.000 0.775 301 E CB 2.293 31.971 29.700 -0.038 0.000 1.207 301 E HN 0.885 nan 8.360 nan 0.000 0.420 302 E N 0.260 120.527 120.200 0.112 0.000 2.408 302 E HA 0.867 5.217 4.350 -0.000 0.000 0.275 302 E C -1.473 175.158 176.600 0.051 0.000 0.935 302 E CA -1.595 54.920 56.400 0.192 0.000 0.775 302 E CB 1.974 31.934 29.700 0.433 0.000 1.277 302 E HN 0.416 nan 8.360 nan 0.000 0.455 303 A N 1.917 124.669 122.820 -0.112 0.000 2.488 303 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 303 A C -2.768 174.215 177.584 -1.001 0.000 1.045 303 A CA -1.355 50.450 52.037 -0.387 0.000 0.703 303 A CB 1.597 20.474 19.000 -0.205 0.000 1.271 303 A HN 0.537 nan 8.150 nan 0.000 0.400 304 P HA 0.234 nan 4.420 nan 0.000 0.329 304 P C 0.227 177.253 177.300 -0.456 0.000 1.319 304 P CA -0.209 62.461 63.100 -0.717 0.000 0.742 304 P CB 0.720 32.118 31.700 -0.504 0.000 1.564 305 S N -0.449 115.240 115.700 -0.019 0.000 2.442 305 S HA 0.370 4.840 4.470 -0.000 0.000 0.297 305 S C -1.815 173.049 174.600 0.439 0.000 1.131 305 S CA -1.915 56.437 58.200 0.252 0.000 1.092 305 S CB 0.092 63.398 63.200 0.178 0.000 0.998 305 S HN 0.133 nan 8.310 nan 0.000 0.478 306 P HA 0.019 nan 4.420 nan 0.000 0.236 306 P C 0.319 177.782 177.300 0.272 0.000 1.172 306 P CA 0.546 63.836 63.100 0.316 0.000 0.759 306 P CB 0.053 31.789 31.700 0.060 0.000 0.843 307 F N 0.742 120.764 119.950 0.119 0.000 2.403 307 F HA 0.212 4.739 4.527 0.000 0.000 0.263 307 F C 0.465 176.311 175.800 0.076 0.000 1.020 307 F CA -0.393 57.654 58.000 0.079 0.000 1.091 307 F CB -0.901 38.145 39.000 0.077 0.000 1.141 307 F HN -0.350 nan 8.300 nan 0.000 0.633 308 L N 2.251 123.531 121.223 0.096 0.000 2.525 308 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 308 L C -0.442 176.406 176.870 -0.036 0.000 1.218 308 L CA -0.802 54.009 54.840 -0.048 0.000 0.878 308 L CB -0.695 41.417 42.059 0.088 0.000 1.127 308 L HN 0.400 nan 8.230 nan 0.000 0.492 309 D N 0.949 121.302 120.400 -0.078 0.000 2.506 309 D HA 0.200 4.840 4.640 -0.000 0.000 0.272 309 D C 0.717 177.010 176.300 -0.013 0.000 1.214 309 D CA -0.483 53.495 54.000 -0.037 0.000 1.067 309 D CB 0.396 41.163 40.800 -0.056 0.000 1.117 309 D HN 0.552 nan 8.370 nan 0.000 0.578 310 E N -0.144 120.056 120.200 0.000 0.000 2.048 310 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 310 E C 2.058 178.664 176.600 0.010 0.000 1.021 310 E CA 1.914 58.320 56.400 0.011 0.000 0.825 310 E CB -0.952 28.759 29.700 0.017 0.000 0.756 310 E HN 0.596 nan 8.360 nan 0.000 0.454 311 A N 0.582 123.408 122.820 0.009 0.000 1.841 311 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 311 A C 2.491 180.087 177.584 0.021 0.000 1.199 311 A CA 2.894 54.941 52.037 0.018 0.000 0.621 311 A CB -1.306 17.705 19.000 0.017 0.000 0.835 311 A HN 0.385 nan 8.150 nan 0.000 0.445 312 T N -1.420 113.147 114.554 0.023 0.000 2.849 312 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 312 T C 1.998 176.674 174.700 -0.040 0.000 1.066 312 T CA 1.895 64.025 62.100 0.050 0.000 1.130 312 T CB -0.335 68.572 68.868 0.065 0.000 0.864 312 T HN 0.543 nan 8.240 nan 0.000 0.481 313 R N 0.036 120.505 120.500 -0.052 0.000 2.061 313 R HA 0.084 4.424 4.340 -0.000 0.000 0.230 313 R C 2.744 178.940 176.300 -0.172 0.000 1.140 313 R CA 1.368 57.406 56.100 -0.104 0.000 0.940 313 R CB -0.174 30.100 30.300 -0.044 0.000 0.839 313 R HN 0.322 nan 8.270 nan 0.000 0.429 314 R N 0.134 120.584 120.500 -0.083 0.000 2.127 314 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 314 R C 2.315 178.528 176.300 -0.145 0.000 1.134 314 R CA 1.227 57.276 56.100 -0.084 0.000 0.975 314 R CB -0.439 29.892 30.300 0.052 0.000 0.865 314 R HN 0.337 nan 8.270 nan 0.000 0.447 315 A N 1.449 124.224 122.820 -0.075 0.000 1.859 315 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 315 A C 2.217 179.706 177.584 -0.158 0.000 1.198 315 A CA 1.796 53.839 52.037 0.010 0.000 0.629 315 A CB -0.530 18.581 19.000 0.186 0.000 0.830 315 A HN 0.196 nan 8.150 nan 0.000 0.446 316 M N -0.684 118.613 119.600 -0.504 0.000 2.117 316 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 316 M C 2.343 178.417 176.300 -0.377 0.000 1.065 316 M CA 1.458 56.399 55.300 -0.599 0.000 1.114 316 M CB -0.739 31.510 32.600 -0.585 0.000 1.361 316 M HN 0.509 nan 8.290 nan 0.000 0.408 317 G N 0.397 108.824 108.800 -0.623 0.000 2.433 317 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 317 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 317 G C 1.343 175.675 174.900 -0.947 0.000 1.186 317 G CA 0.863 45.211 45.100 -1.253 0.000 0.779 317 G HN 0.500 nan 8.290 nan 0.000 0.543 318 E N -0.179 119.747 120.200 -0.457 0.000 2.051 318 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 318 E C 2.453 179.054 176.600 0.003 0.000 0.991 318 E CA 1.146 57.522 56.400 -0.041 0.000 0.799 318 E CB -0.163 29.561 29.700 0.039 0.000 0.748 318 E HN 0.591 nan 8.360 nan 0.000 0.449 319 Q N 0.461 120.265 119.800 0.008 0.000 2.167 319 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 319 Q C 2.040 178.115 176.000 0.124 0.000 0.970 319 Q CA 1.046 56.906 55.803 0.095 0.000 0.855 319 Q CB -0.028 28.823 28.738 0.187 0.000 0.911 319 Q HN 0.238 nan 8.270 nan 0.000 0.438 320 A N 0.417 123.287 122.820 0.083 0.000 1.834 320 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 320 A C 2.169 179.788 177.584 0.058 0.000 1.203 320 A CA 1.660 53.746 52.037 0.082 0.000 0.621 320 A CB -1.432 17.475 19.000 -0.156 0.000 0.841 320 A HN 0.374 nan 8.150 nan 0.000 0.446 321 V N -0.008 119.936 119.914 0.050 0.000 2.380 321 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 321 V C 2.680 178.820 176.094 0.077 0.000 1.063 321 V CA 2.592 64.946 62.300 0.090 0.000 1.055 321 V CB -1.028 30.906 31.823 0.186 0.000 0.657 321 V HN 0.667 nan 8.190 nan 0.000 0.455 322 A N 0.135 123.000 122.820 0.076 0.000 1.865 322 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 322 A C 2.191 179.807 177.584 0.053 0.000 1.191 322 A CA 2.251 54.325 52.037 0.062 0.000 0.623 322 A CB -0.938 18.096 19.000 0.056 0.000 0.826 322 A HN 0.711 nan 8.150 nan 0.000 0.444 323 L N -0.149 121.108 121.223 0.056 0.000 2.129 323 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 323 L C 2.507 179.414 176.870 0.062 0.000 1.087 323 L CA 2.098 56.965 54.840 0.044 0.000 0.757 323 L CB -0.906 41.189 42.059 0.060 0.000 0.896 323 L HN 0.417 nan 8.230 nan 0.000 0.434 324 A N 0.214 123.072 122.820 0.064 0.000 1.849 324 A HA -0.328 3.992 4.320 -0.000 0.000 0.216 324 A C 2.243 179.887 177.584 0.100 0.000 1.225 324 A CA 2.575 54.651 52.037 0.066 0.000 0.653 324 A CB -0.859 18.160 19.000 0.033 0.000 0.844 324 A HN 0.540 nan 8.150 nan 0.000 0.453 325 K N -0.360 120.089 120.400 0.082 0.000 2.052 325 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 325 K C 2.137 178.777 176.600 0.066 0.000 1.053 325 K CA 1.581 57.913 56.287 0.075 0.000 0.934 325 K CB -0.622 31.913 32.500 0.058 0.000 0.717 325 K HN 0.522 nan 8.250 nan 0.000 0.450 326 A N 0.762 123.614 122.820 0.053 0.000 2.117 326 A HA -0.205 4.115 4.320 -0.000 0.000 0.224 326 A C 2.182 179.793 177.584 0.045 0.000 1.167 326 A CA 2.143 54.203 52.037 0.039 0.000 0.664 326 A CB -0.502 18.512 19.000 0.024 0.000 0.811 326 A HN 0.248 nan 8.150 nan 0.000 0.470 327 V N -1.952 118.005 119.914 0.072 0.000 3.477 327 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 327 V C 1.070 177.206 176.094 0.071 0.000 1.433 327 V CA 1.191 63.537 62.300 0.076 0.000 1.052 327 V CB -0.370 31.522 31.823 0.115 0.000 0.895 327 V HN 1.545 nan 8.190 nan 0.000 0.438 328 G N 0.735 109.581 108.800 0.077 0.000 2.326 328 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.286 328 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.286 328 G C -0.349 174.589 174.900 0.063 0.000 1.096 328 G CA 0.435 45.566 45.100 0.053 0.000 1.003 328 G HN 0.651 nan 8.290 nan 0.000 0.503 329 Y N 0.380 120.686 120.300 0.009 0.000 2.304 329 Y HA 0.596 5.146 4.550 -0.000 0.000 0.328 329 Y C 1.089 176.988 175.900 -0.002 0.000 1.123 329 Y CA 0.510 58.617 58.100 0.012 0.000 1.218 329 Y CB 1.346 39.825 38.460 0.032 0.000 1.207 329 Y HN 0.368 nan 8.280 nan 0.000 0.495 330 A N 2.874 125.730 122.820 0.060 0.000 2.179 330 A HA 0.136 4.456 4.320 -0.000 0.000 0.224 330 A C 1.605 179.318 177.584 0.216 0.000 1.759 330 A CA 0.874 52.955 52.037 0.073 0.000 0.688 330 A CB -1.013 17.944 19.000 -0.073 0.000 1.342 330 A HN 0.698 nan 8.150 nan 0.000 0.543 331 S N -0.408 115.410 115.700 0.197 0.000 2.465 331 S HA 0.381 4.851 4.470 -0.000 0.000 0.215 331 S C 0.754 175.540 174.600 0.311 0.000 1.438 331 S CA 0.320 58.658 58.200 0.230 0.000 1.223 331 S CB -0.347 62.958 63.200 0.175 0.000 0.636 331 S HN 1.005 nan 8.310 nan 0.000 0.421 332 A N -0.617 122.352 122.820 0.248 0.000 2.325 332 A HA 0.744 5.064 4.320 -0.000 0.000 0.333 332 A C 0.111 177.734 177.584 0.066 0.000 1.155 332 A CA -0.039 52.053 52.037 0.093 0.000 0.814 332 A CB 1.037 20.065 19.000 0.047 0.000 1.206 332 A HN 0.874 nan 8.150 nan 0.000 0.482 333 G N -0.836 107.821 108.800 -0.238 0.000 2.684 333 G HA2 0.577 4.537 3.960 -0.000 0.000 0.290 333 G HA3 0.577 4.537 3.960 -0.000 0.000 0.290 333 G C -1.086 173.675 174.900 -0.232 0.000 1.425 333 G CA -0.028 44.880 45.100 -0.321 0.000 0.822 333 G HN 0.916 nan 8.290 nan 0.000 0.482 334 T N -0.706 113.766 114.554 -0.137 0.000 2.841 334 T HA 0.564 4.914 4.350 -0.000 0.000 0.283 334 T C -0.486 174.150 174.700 -0.107 0.000 1.000 334 T CA -0.381 61.651 62.100 -0.113 0.000 0.977 334 T CB 1.163 69.994 68.868 -0.062 0.000 0.979 334 T HN 1.399 nan 8.240 nan 0.000 0.446 335 V N 2.914 122.732 119.914 -0.160 0.000 2.313 335 V HA 0.628 4.748 4.120 -0.000 0.000 0.278 335 V C -0.132 175.782 176.094 -0.299 0.000 1.017 335 V CA -0.858 61.362 62.300 -0.134 0.000 0.823 335 V CB 0.939 32.725 31.823 -0.062 0.000 1.010 335 V HN 0.899 nan 8.190 nan 0.000 0.443 336 E N 5.621 125.697 120.200 -0.206 0.000 2.194 336 E HA 0.487 4.837 4.350 -0.000 0.000 0.284 336 E C -0.944 175.648 176.600 -0.013 0.000 1.035 336 E CA -0.105 56.144 56.400 -0.252 0.000 0.836 336 E CB 1.332 30.865 29.700 -0.278 0.000 1.070 336 E HN 0.738 nan 8.360 nan 0.000 0.401 337 F N 1.589 121.397 119.950 -0.236 0.000 2.557 337 F HA 0.470 4.997 4.527 -0.000 0.000 0.336 337 F C 0.307 176.049 175.800 -0.096 0.000 1.058 337 F CA -1.436 56.514 58.000 -0.083 0.000 0.988 337 F CB 1.228 40.225 39.000 -0.006 0.000 1.275 337 F HN 0.254 nan 8.300 nan 0.000 0.488 338 I N 1.916 122.637 120.570 0.251 0.000 2.862 338 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 338 I C -0.238 176.036 176.117 0.263 0.000 1.339 338 I CA -0.140 61.275 61.300 0.193 0.000 1.002 338 I CB 0.656 38.759 38.000 0.173 0.000 1.618 338 I HN 0.102 nan 8.210 nan 0.000 0.593 339 V N 3.815 123.863 119.914 0.224 0.000 3.032 339 V HA 0.084 4.204 4.120 -0.000 0.000 0.307 339 V C 0.521 176.716 176.094 0.167 0.000 1.097 339 V CA 0.229 62.661 62.300 0.220 0.000 1.191 339 V CB 0.588 32.566 31.823 0.259 0.000 0.964 339 V HN 0.791 nan 8.190 nan 0.000 0.494 340 D N 2.053 122.567 120.400 0.190 0.000 2.726 340 D HA 0.375 5.015 4.640 -0.000 0.000 0.241 340 D C 1.246 177.629 176.300 0.138 0.000 1.150 340 D CA 0.129 54.216 54.000 0.146 0.000 1.089 340 D CB 0.536 41.463 40.800 0.212 0.000 1.260 340 D HN 0.475 nan 8.370 nan 0.000 0.637 341 G N -1.362 107.520 108.800 0.137 0.000 2.471 341 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 341 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 341 G C 0.757 175.843 174.900 0.311 0.000 1.125 341 G CA 0.522 45.737 45.100 0.192 0.000 0.775 341 G HN 0.327 nan 8.290 nan 0.000 0.548 342 Q N -0.274 119.670 119.800 0.240 0.000 2.188 342 Q HA 0.270 4.610 4.340 -0.000 0.000 0.212 342 Q C 0.355 176.453 176.000 0.163 0.000 0.846 342 Q CA -0.193 55.715 55.803 0.175 0.000 0.989 342 Q CB 0.503 29.304 28.738 0.104 0.000 1.114 342 Q HN 0.511 nan 8.270 nan 0.000 0.488 343 K N 0.496 121.078 120.400 0.304 0.000 3.281 343 K HA -0.123 4.197 4.320 -0.000 0.000 0.295 343 K C -0.213 176.486 176.600 0.165 0.000 1.233 343 K CA 0.236 56.682 56.287 0.266 0.000 0.866 343 K CB -1.057 31.481 32.500 0.063 0.000 1.265 343 K HN 0.217 nan 8.250 nan 0.000 0.482 344 N N 1.362 120.108 118.700 0.076 0.000 2.402 344 N HA 0.117 4.857 4.740 -0.000 0.000 0.252 344 N C -0.433 174.843 175.510 -0.390 0.000 1.118 344 N CA 0.160 53.099 53.050 -0.186 0.000 0.945 344 N CB 0.249 38.683 38.487 -0.087 0.000 1.147 344 N HN 0.127 nan 8.380 nan 0.000 0.495 345 F N 2.682 122.320 119.950 -0.520 0.000 2.397 345 F HA 0.563 5.090 4.527 -0.000 0.000 0.331 345 F C -0.513 174.689 175.800 -0.997 0.000 1.090 345 F CA -0.771 56.904 58.000 -0.543 0.000 1.065 345 F CB 0.509 39.394 39.000 -0.192 0.000 1.184 345 F HN 0.271 nan 8.300 nan 0.000 0.499 346 Y N 1.316 121.637 120.300 0.036 0.000 3.310 346 Y HA 0.655 5.205 4.550 -0.000 0.000 0.309 346 Y C -1.128 174.700 175.900 -0.120 0.000 1.629 346 Y CA -0.930 57.121 58.100 -0.082 0.000 0.862 346 Y CB 0.962 39.409 38.460 -0.021 0.000 1.296 346 Y HN 0.634 nan 8.280 nan 0.000 0.737 347 F N 0.819 120.796 119.950 0.046 0.000 2.722 347 F HA 0.350 4.877 4.527 0.000 0.000 0.336 347 F C -1.236 174.633 175.800 0.116 0.000 1.216 347 F CA -0.860 57.173 58.000 0.054 0.000 1.065 347 F CB 0.817 39.801 39.000 -0.027 0.000 1.325 347 F HN 0.394 nan 8.300 nan 0.000 0.524 348 L N 3.743 124.712 121.223 -0.424 0.000 2.200 348 L HA 0.328 4.668 4.340 -0.000 0.000 0.200 348 L C -0.052 176.394 176.870 -0.707 0.000 1.072 348 L CA 1.255 55.872 54.840 -0.372 0.000 0.787 348 L CB 0.113 42.054 42.059 -0.196 0.000 0.957 348 L HN 0.837 nan 8.230 nan 0.000 0.459 349 E N -1.469 118.113 120.200 -1.031 0.000 2.395 349 E HA 0.194 4.544 4.350 -0.000 0.000 0.273 349 E C -1.165 175.210 176.600 -0.376 0.000 1.206 349 E CA -0.752 55.206 56.400 -0.738 0.000 0.899 349 E CB 0.994 30.561 29.700 -0.222 0.000 1.405 349 E HN -0.015 nan 8.360 nan 0.000 0.418 350 M N 1.655 121.241 119.600 -0.023 0.000 2.321 350 M HA 0.466 4.946 4.480 -0.000 0.000 0.315 350 M C -1.783 174.572 176.300 0.091 0.000 1.052 350 M CA -0.729 54.619 55.300 0.081 0.000 0.936 350 M CB 1.751 34.483 32.600 0.220 0.000 1.639 350 M HN 0.501 nan 8.290 nan 0.000 0.433 351 N N 3.234 121.976 118.700 0.070 0.000 2.469 351 N HA 0.232 4.972 4.740 -0.000 0.000 0.253 351 N C -0.744 174.875 175.510 0.181 0.000 0.970 351 N CA -0.114 52.997 53.050 0.101 0.000 0.940 351 N CB 1.684 40.205 38.487 0.056 0.000 1.128 351 N HN 0.628 nan 8.380 nan 0.000 0.503 352 T N 0.858 115.571 114.554 0.264 0.000 3.781 352 T HA 0.412 4.762 4.350 -0.000 0.000 0.286 352 T C 0.491 175.382 174.700 0.319 0.000 1.277 352 T CA -0.562 61.798 62.100 0.434 0.000 1.136 352 T CB -0.365 68.670 68.868 0.278 0.000 1.202 352 T HN 0.726 nan 8.240 nan 0.000 0.884 353 R N 0.533 121.223 120.500 0.317 0.000 3.000 353 R HA 0.359 4.699 4.340 -0.000 0.000 0.280 353 R C -1.914 174.496 176.300 0.184 0.000 0.950 353 R CA -1.262 54.985 56.100 0.245 0.000 0.822 353 R CB 0.247 30.676 30.300 0.215 0.000 1.445 353 R HN 0.245 nan 8.270 nan 0.000 0.492 354 L N 2.191 123.521 121.223 0.180 0.000 2.305 354 L HA 0.334 4.674 4.340 -0.000 0.000 0.281 354 L C -0.555 176.367 176.870 0.085 0.000 1.085 354 L CA -0.078 54.831 54.840 0.116 0.000 0.813 354 L CB 1.432 43.560 42.059 0.115 0.000 1.157 354 L HN 0.629 nan 8.230 nan 0.000 0.436 355 Q N 3.403 123.224 119.800 0.034 0.000 2.261 355 Q HA 0.132 4.472 4.340 -0.000 0.000 0.252 355 Q C 1.161 177.172 176.000 0.018 0.000 0.915 355 Q CA -0.262 55.522 55.803 -0.032 0.000 0.915 355 Q CB 2.166 30.904 28.738 0.000 0.000 1.204 355 Q HN 0.648 nan 8.270 nan 0.000 0.421 356 V N 2.390 122.159 119.914 -0.241 0.000 2.324 356 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 356 V C 1.836 177.924 176.094 -0.009 0.000 1.060 356 V CA 2.310 64.516 62.300 -0.158 0.000 1.042 356 V CB -0.447 31.198 31.823 -0.297 0.000 0.650 356 V HN 0.774 nan 8.190 nan 0.000 0.450 357 E N 1.034 121.206 120.200 -0.047 0.000 2.463 357 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 357 E C 1.686 178.244 176.600 -0.069 0.000 1.083 357 E CA 0.478 56.835 56.400 -0.072 0.000 0.872 357 E CB -0.777 28.884 29.700 -0.064 0.000 0.966 357 E HN 0.910 nan 8.360 nan 0.000 0.491 358 H N 0.675 119.727 119.070 -0.030 0.000 2.421 358 H HA 0.067 4.623 4.556 -0.000 0.000 0.298 358 H C -0.972 174.345 175.328 -0.019 0.000 1.087 358 H CA 0.681 56.718 56.048 -0.020 0.000 1.330 358 H CB -1.674 28.088 29.762 0.000 0.000 1.388 358 H HN 0.108 nan 8.280 nan 0.000 0.526 359 P HA -0.197 nan 4.420 nan 0.000 0.219 359 P C 2.091 179.284 177.300 -0.177 0.000 1.153 359 P CA 2.101 64.931 63.100 -0.450 0.000 0.865 359 P CB -0.144 31.333 31.700 -0.371 0.000 0.788 360 V N -1.646 118.191 119.914 -0.127 0.000 2.343 360 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 360 V C 2.220 178.277 176.094 -0.062 0.000 1.051 360 V CA 2.599 64.865 62.300 -0.056 0.000 1.036 360 V CB -2.146 29.654 31.823 -0.038 0.000 0.654 360 V HN 0.160 nan 8.190 nan 0.000 0.451 361 T N 0.159 114.678 114.554 -0.058 0.000 2.652 361 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 361 T C 1.856 176.518 174.700 -0.063 0.000 1.039 361 T CA 1.978 64.047 62.100 -0.052 0.000 1.153 361 T CB -0.362 68.501 68.868 -0.008 0.000 0.863 361 T HN 0.630 nan 8.240 nan 0.000 0.428 362 E N 0.750 120.924 120.200 -0.043 0.000 2.171 362 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 362 E C 1.809 178.319 176.600 -0.149 0.000 0.997 362 E CA 0.781 57.143 56.400 -0.062 0.000 0.810 362 E CB -0.283 29.410 29.700 -0.012 0.000 0.738 362 E HN 0.441 nan 8.360 nan 0.000 0.467 363 L N 0.909 122.035 121.223 -0.163 0.000 2.627 363 L HA 0.058 4.398 4.340 -0.000 0.000 0.233 363 L C 1.883 178.483 176.870 -0.450 0.000 1.144 363 L CA 0.256 54.916 54.840 -0.300 0.000 0.892 363 L CB -0.113 41.879 42.059 -0.111 0.000 1.039 363 L HN 0.275 nan 8.230 nan 0.000 0.442 364 I N -6.249 114.162 120.570 -0.265 0.000 4.916 364 I HA 0.064 4.234 4.170 -0.000 0.000 0.335 364 I C 1.955 177.970 176.117 -0.170 0.000 1.274 364 I CA 0.462 61.644 61.300 -0.196 0.000 1.365 364 I CB -0.002 37.963 38.000 -0.058 0.000 1.395 364 I HN -0.030 nan 8.210 nan 0.000 0.485 365 T N -1.142 113.320 114.554 -0.154 0.000 2.976 365 T HA 0.305 4.655 4.350 -0.000 0.000 0.257 365 T C 1.639 176.262 174.700 -0.129 0.000 1.051 365 T CA 0.884 62.913 62.100 -0.117 0.000 1.141 365 T CB -0.213 68.602 68.868 -0.088 0.000 0.881 365 T HN 0.838 nan 8.240 nan 0.000 0.461 366 G N 0.735 109.438 108.800 -0.162 0.000 2.248 366 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.252 366 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.252 366 G C -0.212 174.629 174.900 -0.097 0.000 1.085 366 G CA -0.132 44.877 45.100 -0.152 0.000 0.845 366 G HN 0.789 nan 8.290 nan 0.000 0.494 367 V N -0.561 119.307 119.914 -0.078 0.000 3.040 367 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 367 V C -0.784 175.301 176.094 -0.016 0.000 1.115 367 V CA -0.697 61.578 62.300 -0.042 0.000 0.998 367 V CB 2.223 34.025 31.823 -0.035 0.000 1.042 367 V HN 0.317 nan 8.190 nan 0.000 0.433 368 D N 1.768 122.168 120.400 0.001 0.000 2.438 368 D HA 0.360 5.000 4.640 -0.000 0.000 0.257 368 D C 0.981 177.296 176.300 0.025 0.000 1.148 368 D CA -0.317 53.697 54.000 0.025 0.000 0.902 368 D CB 1.064 41.874 40.800 0.018 0.000 1.062 368 D HN 0.434 nan 8.370 nan 0.000 0.518 369 L N 2.192 123.432 121.223 0.029 0.000 2.137 369 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 369 L C 2.101 178.967 176.870 -0.007 0.000 1.085 369 L CA 0.907 55.745 54.840 -0.003 0.000 0.760 369 L CB -0.289 41.742 42.059 -0.047 0.000 0.893 369 L HN 0.332 nan 8.230 nan 0.000 0.434 370 V N -0.532 119.375 119.914 -0.012 0.000 2.548 370 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 370 V C 2.374 178.501 176.094 0.056 0.000 1.055 370 V CA 1.713 64.030 62.300 0.027 0.000 1.065 370 V CB -0.461 31.365 31.823 0.006 0.000 0.681 370 V HN 0.513 nan 8.190 nan 0.000 0.462 371 E N 0.506 120.731 120.200 0.042 0.000 1.999 371 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 371 E C 2.296 178.931 176.600 0.058 0.000 0.995 371 E CA 1.435 57.864 56.400 0.048 0.000 0.825 371 E CB -0.197 29.521 29.700 0.031 0.000 0.777 371 E HN 0.549 nan 8.360 nan 0.000 0.459 372 Q N 0.204 120.031 119.800 0.044 0.000 2.197 372 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 372 Q C 2.268 178.304 176.000 0.061 0.000 0.993 372 Q CA 1.794 57.627 55.803 0.050 0.000 0.883 372 Q CB -0.617 28.142 28.738 0.035 0.000 0.916 372 Q HN 0.502 nan 8.270 nan 0.000 0.418 373 M N 0.243 119.876 119.600 0.056 0.000 2.082 373 M HA -0.194 4.286 4.480 -0.000 0.000 0.258 373 M C 2.323 178.653 176.300 0.050 0.000 1.069 373 M CA 1.712 57.044 55.300 0.053 0.000 1.102 373 M CB -0.408 32.224 32.600 0.054 0.000 1.336 373 M HN 0.328 nan 8.290 nan 0.000 0.404 374 I N -2.364 118.250 120.570 0.074 0.000 2.277 374 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 374 I C 2.295 178.482 176.117 0.118 0.000 1.094 374 I CA 0.718 62.070 61.300 0.085 0.000 1.393 374 I CB -0.770 37.302 38.000 0.120 0.000 1.078 374 I HN 0.138 nan 8.210 nan 0.000 0.417 375 R N 2.071 122.659 120.500 0.145 0.000 2.143 375 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 375 R C 2.617 179.014 176.300 0.162 0.000 1.126 375 R CA 2.374 58.585 56.100 0.185 0.000 0.927 375 R CB -1.562 28.815 30.300 0.128 0.000 0.860 375 R HN 0.617 nan 8.270 nan 0.000 0.433 376 V N -1.210 118.773 119.914 0.114 0.000 2.358 376 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 376 V C 2.360 178.482 176.094 0.046 0.000 1.047 376 V CA 1.899 64.254 62.300 0.093 0.000 1.035 376 V CB -1.178 30.681 31.823 0.060 0.000 0.658 376 V HN 0.276 nan 8.190 nan 0.000 0.452 377 A N 0.622 123.461 122.820 0.031 0.000 2.234 377 A HA 0.375 4.695 4.320 -0.000 0.000 0.216 377 A C 1.715 179.290 177.584 -0.015 0.000 1.167 377 A CA 1.388 53.426 52.037 0.002 0.000 0.698 377 A CB -0.822 18.176 19.000 -0.003 0.000 0.779 377 A HN 1.360 nan 8.150 nan 0.000 0.475 378 A N -0.245 122.581 122.820 0.009 0.000 3.215 378 A HA 0.530 4.850 4.320 -0.000 0.000 0.320 378 A C 0.951 178.583 177.584 0.081 0.000 1.084 378 A CA 0.121 52.130 52.037 -0.045 0.000 0.969 378 A CB -1.096 17.809 19.000 -0.158 0.000 1.064 378 A HN 1.625 nan 8.150 nan 0.000 0.513 379 G N 0.736 109.614 108.800 0.131 0.000 2.376 379 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.226 379 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.226 379 G C -0.148 174.978 174.900 0.378 0.000 0.268 379 G CA 1.255 46.570 45.100 0.359 0.000 1.066 379 G HN 0.901 nan 8.290 nan 0.000 0.474 380 E N 2.512 123.050 120.200 0.564 0.000 2.390 380 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 380 E C -2.621 174.141 176.600 0.269 0.000 0.992 380 E CA -1.870 54.674 56.400 0.241 0.000 0.790 380 E CB 2.767 32.587 29.700 0.200 0.000 1.248 380 E HN 0.300 nan 8.360 nan 0.000 0.447 381 P HA 0.316 nan 4.420 nan 0.000 0.284 381 P C -0.736 176.617 177.300 0.087 0.000 1.292 381 P CA -0.546 62.616 63.100 0.104 0.000 0.800 381 P CB 0.967 32.679 31.700 0.020 0.000 1.188 382 L N 0.962 122.222 121.223 0.062 0.000 2.272 382 L HA 0.190 4.530 4.340 -0.000 0.000 0.289 382 L C 1.885 178.764 176.870 0.015 0.000 1.032 382 L CA -0.384 54.479 54.840 0.037 0.000 0.810 382 L CB 1.266 43.341 42.059 0.027 0.000 1.205 382 L HN 0.439 nan 8.230 nan 0.000 0.422 383 S N 3.681 119.387 115.700 0.009 0.000 2.440 383 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 383 S C 0.603 175.195 174.600 -0.013 0.000 1.010 383 S CA 0.477 58.675 58.200 -0.003 0.000 0.972 383 S CB -0.526 62.670 63.200 -0.006 0.000 0.774 383 S HN 0.611 nan 8.310 nan 0.000 0.501 384 I N -0.690 119.869 120.570 -0.018 0.000 2.730 384 I HA 0.671 4.841 4.170 -0.000 0.000 0.298 384 I C -0.210 175.883 176.117 -0.040 0.000 1.089 384 I CA -1.056 60.225 61.300 -0.032 0.000 1.041 384 I CB 2.235 40.210 38.000 -0.042 0.000 1.235 384 I HN 0.056 nan 8.210 nan 0.000 0.423 385 T N 0.442 114.968 114.554 -0.046 0.000 2.884 385 T HA 0.304 4.654 4.350 -0.000 0.000 0.277 385 T C 0.813 175.457 174.700 -0.092 0.000 0.976 385 T CA -0.553 61.514 62.100 -0.055 0.000 0.956 385 T CB 1.324 70.169 68.868 -0.039 0.000 1.113 385 T HN 0.687 nan 8.240 nan 0.000 0.554 386 Q N 0.192 119.924 119.800 -0.113 0.000 2.124 386 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 386 Q C 2.453 178.370 176.000 -0.137 0.000 0.977 386 Q CA 1.913 57.605 55.803 -0.185 0.000 0.850 386 Q CB -1.073 27.558 28.738 -0.178 0.000 0.901 386 Q HN 0.978 nan 8.270 nan 0.000 0.429 387 G N 1.219 109.971 108.800 -0.079 0.000 2.448 387 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 387 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 387 G C 0.794 175.661 174.900 -0.056 0.000 1.127 387 G CA 0.929 45.996 45.100 -0.054 0.000 0.766 387 G HN 0.294 nan 8.290 nan 0.000 0.552 388 D N 0.523 120.884 120.400 -0.065 0.000 2.144 388 D HA -0.035 4.605 4.640 -0.000 0.000 0.207 388 D C 1.622 177.878 176.300 -0.072 0.000 0.970 388 D CA 0.132 54.097 54.000 -0.058 0.000 0.853 388 D CB -0.900 39.868 40.800 -0.052 0.000 1.007 388 D HN 0.056 nan 8.370 nan 0.000 0.469 389 V N 2.692 122.544 119.914 -0.103 0.000 2.726 389 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 389 V C 0.833 176.867 176.094 -0.099 0.000 0.966 389 V CA 0.381 62.610 62.300 -0.118 0.000 1.185 389 V CB -1.090 30.621 31.823 -0.187 0.000 1.006 389 V HN 0.055 nan 8.190 nan 0.000 0.473 390 K N 4.972 125.330 120.400 -0.070 0.000 2.110 390 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 390 K C -0.622 175.949 176.600 -0.049 0.000 0.975 390 K CA -0.695 55.563 56.287 -0.048 0.000 0.895 390 K CB 1.584 34.066 32.500 -0.030 0.000 1.060 390 K HN 0.547 nan 8.250 nan 0.000 0.448 391 L N 3.989 125.192 121.223 -0.032 0.000 2.313 391 L HA 0.296 4.636 4.340 -0.000 0.000 0.273 391 L C -0.063 176.810 176.870 0.004 0.000 1.028 391 L CA -0.678 54.139 54.840 -0.038 0.000 0.871 391 L CB 1.332 43.360 42.059 -0.053 0.000 1.242 391 L HN 0.499 nan 8.230 nan 0.000 0.434 392 T N 0.880 115.457 114.554 0.038 0.000 2.907 392 T HA 0.598 4.948 4.350 -0.000 0.000 0.284 392 T C 0.809 175.759 174.700 0.416 0.000 1.004 392 T CA 0.183 62.383 62.100 0.167 0.000 1.063 392 T CB 1.844 70.814 68.868 0.169 0.000 0.992 392 T HN 0.853 nan 8.240 nan 0.000 0.483 393 G N 0.880 109.918 108.800 0.397 0.000 2.625 393 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.311 393 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.311 393 G C -0.757 174.316 174.900 0.288 0.000 1.324 393 G CA -0.077 45.202 45.100 0.298 0.000 0.918 393 G HN 0.710 nan 8.290 nan 0.000 0.556 394 W N -0.718 120.553 121.300 -0.048 0.000 2.655 394 W HA 0.704 5.364 4.660 -0.000 0.000 0.358 394 W C 0.353 176.990 176.519 0.196 0.000 1.100 394 W CA 0.353 57.739 57.345 0.067 0.000 1.195 394 W CB 2.169 31.599 29.460 -0.049 0.000 1.403 394 W HN 1.112 nan 8.180 nan 0.000 0.589 395 A N 2.424 125.472 122.820 0.380 0.000 2.459 395 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 395 A C -1.833 175.924 177.584 0.288 0.000 1.039 395 A CA -0.523 51.708 52.037 0.323 0.000 0.698 395 A CB 0.737 19.873 19.000 0.227 0.000 1.261 395 A HN 0.400 nan 8.150 nan 0.000 0.405 396 I N 1.056 121.769 120.570 0.240 0.000 2.509 396 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 396 I C -0.027 176.154 176.117 0.107 0.000 1.020 396 I CA -0.125 61.299 61.300 0.206 0.000 1.088 396 I CB 2.171 40.309 38.000 0.231 0.000 1.267 396 I HN 0.730 nan 8.210 nan 0.000 0.430 397 E N 5.287 125.520 120.200 0.054 0.000 2.216 397 E HA 0.430 4.780 4.350 -0.000 0.000 0.260 397 E C -1.341 175.222 176.600 -0.060 0.000 0.880 397 E CA -0.680 55.715 56.400 -0.009 0.000 0.765 397 E CB 1.018 30.695 29.700 -0.038 0.000 1.174 397 E HN 0.515 nan 8.360 nan 0.000 0.417 398 N N 2.653 121.303 118.700 -0.083 0.000 2.472 398 N HA 0.434 5.173 4.740 -0.000 0.000 0.289 398 N C -0.852 174.553 175.510 -0.175 0.000 1.156 398 N CA -0.462 52.505 53.050 -0.139 0.000 0.940 398 N CB 1.291 39.687 38.487 -0.152 0.000 1.200 398 N HN 0.394 nan 8.380 nan 0.000 0.511 399 R N 0.771 121.129 120.500 -0.237 0.000 2.393 399 R HA 0.383 4.723 4.340 -0.000 0.000 0.315 399 R C -0.476 175.569 176.300 -0.424 0.000 0.952 399 R CA -0.631 55.235 56.100 -0.391 0.000 0.842 399 R CB 1.479 31.420 30.300 -0.599 0.000 1.163 399 R HN 0.361 nan 8.270 nan 0.000 0.450 400 L N 4.913 125.913 121.223 -0.372 0.000 2.312 400 L HA 0.276 4.616 4.340 -0.000 0.000 0.287 400 L C -0.844 175.890 176.870 -0.228 0.000 1.091 400 L CA -0.136 54.526 54.840 -0.297 0.000 0.846 400 L CB 0.098 41.937 42.059 -0.367 0.000 1.219 400 L HN 0.570 nan 8.230 nan 0.000 0.439 401 Y N 2.015 122.311 120.300 -0.008 0.000 2.342 401 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 401 Y C 0.806 176.730 175.900 0.039 0.000 1.067 401 Y CA -1.107 57.007 58.100 0.024 0.000 1.128 401 Y CB 1.766 40.258 38.460 0.054 0.000 1.200 401 Y HN 0.612 nan 8.280 nan 0.000 0.464 402 A N 4.145 127.119 122.820 0.255 0.000 3.048 402 A HA 0.219 4.539 4.320 -0.000 0.000 0.264 402 A C -0.272 177.378 177.584 0.111 0.000 1.796 402 A CA 0.046 52.182 52.037 0.166 0.000 1.445 402 A CB -0.784 18.298 19.000 0.136 0.000 1.074 402 A HN 0.813 nan 8.150 nan 0.000 0.621 403 E N 0.168 120.417 120.200 0.081 0.000 2.317 403 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 403 E C -1.547 174.961 176.600 -0.152 0.000 0.885 403 E CA -0.849 55.544 56.400 -0.011 0.000 0.760 403 E CB 1.801 31.522 29.700 0.034 0.000 1.227 403 E HN 0.326 nan 8.360 nan 0.000 0.434 404 D N 3.035 123.321 120.400 -0.190 0.000 2.467 404 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 404 D C -1.951 174.061 176.300 -0.480 0.000 1.103 404 D CA -2.480 51.373 54.000 -0.246 0.000 0.886 404 D CB 1.307 42.061 40.800 -0.076 0.000 1.025 404 D HN 0.037 nan 8.370 nan 0.000 0.514 405 P HA -0.188 nan 4.420 nan 0.000 0.216 405 P C 0.855 177.877 177.300 -0.463 0.000 1.154 405 P CA 1.332 63.704 63.100 -1.214 0.000 0.865 405 P CB -0.043 31.059 31.700 -0.997 0.000 0.789 406 Y N -1.047 119.187 120.300 -0.111 0.000 2.403 406 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 406 Y C 1.134 177.006 175.900 -0.047 0.000 1.143 406 Y CA 0.712 58.780 58.100 -0.054 0.000 1.257 406 Y CB -0.330 38.092 38.460 -0.064 0.000 0.984 406 Y HN -0.163 nan 8.280 nan 0.000 0.550 407 R N 0.121 120.657 120.500 0.060 0.000 2.651 407 R HA 0.284 4.624 4.340 -0.000 0.000 0.282 407 R C 0.422 176.748 176.300 0.043 0.000 1.565 407 R CA -0.097 56.032 56.100 0.048 0.000 1.661 407 R CB 0.668 30.989 30.300 0.036 0.000 1.189 407 R HN 0.237 nan 8.270 nan 0.000 0.621 408 G N 2.503 111.357 108.800 0.090 0.000 2.396 408 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.288 408 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.288 408 G C 0.248 175.286 174.900 0.231 0.000 0.926 408 G CA 0.451 45.650 45.100 0.165 0.000 1.211 408 G HN 0.588 nan 8.290 nan 0.000 0.496 412 P HA 0.282 nan 4.420 nan 0.000 0.270 412 P C -1.361 175.955 177.300 0.027 0.000 1.227 412 P CA -0.042 63.068 63.100 0.016 0.000 0.788 412 P CB 0.791 32.497 31.700 0.010 0.000 0.926 413 S N 1.044 116.769 115.700 0.043 0.000 2.500 413 S HA 0.699 5.169 4.470 -0.000 0.000 0.301 413 S C -1.106 173.535 174.600 0.069 0.000 1.092 413 S CA -0.545 57.687 58.200 0.053 0.000 1.030 413 S CB 0.111 63.348 63.200 0.061 0.000 1.031 413 S HN 0.258 nan 8.310 nan 0.000 0.483 414 I N 3.446 124.057 120.570 0.069 0.000 2.498 414 I HA 0.880 5.050 4.170 -0.000 0.000 0.290 414 I C 0.090 176.256 176.117 0.082 0.000 1.032 414 I CA 0.541 61.890 61.300 0.081 0.000 1.073 414 I CB 1.459 39.507 38.000 0.080 0.000 1.251 414 I HN 0.904 nan 8.210 nan 0.000 0.426 415 G N 5.582 114.435 108.800 0.089 0.000 2.341 415 G HA2 0.223 4.183 3.960 -0.000 0.000 0.293 415 G HA3 0.223 4.183 3.960 -0.000 0.000 0.293 415 G C -1.688 173.262 174.900 0.084 0.000 1.298 415 G CA -1.145 44.005 45.100 0.084 0.000 0.868 415 G HN 0.665 nan 8.290 nan 0.000 0.540 416 R N -0.587 119.962 120.500 0.081 0.000 2.457 416 R HA 0.669 5.009 4.340 -0.000 0.000 0.284 416 R C -0.132 176.224 176.300 0.093 0.000 1.024 416 R CA -0.690 55.460 56.100 0.083 0.000 1.025 416 R CB 0.642 30.988 30.300 0.076 0.000 1.063 416 R HN 0.379 nan 8.270 nan 0.000 0.493 417 L N 4.567 125.849 121.223 0.098 0.000 2.282 417 L HA 0.175 4.515 4.340 -0.000 0.000 0.287 417 L C 1.010 177.958 176.870 0.130 0.000 1.075 417 L CA -0.371 54.542 54.840 0.122 0.000 0.839 417 L CB 1.333 43.453 42.059 0.102 0.000 1.219 417 L HN 0.909 nan 8.230 nan 0.000 0.434 418 T N 1.359 115.987 114.554 0.123 0.000 2.542 418 T HA -0.047 4.303 4.350 -0.000 0.000 0.257 418 T C 1.114 175.884 174.700 0.118 0.000 1.111 418 T CA 0.962 63.125 62.100 0.104 0.000 1.203 418 T CB 0.066 68.991 68.868 0.095 0.000 0.866 418 T HN 0.338 nan 8.240 nan 0.000 0.399 419 R N 0.662 121.244 120.500 0.136 0.000 2.474 419 R HA 0.403 4.743 4.340 -0.000 0.000 0.295 419 R C -1.684 174.746 176.300 0.217 0.000 0.980 419 R CA -0.461 55.717 56.100 0.130 0.000 0.934 419 R CB 1.133 31.491 30.300 0.097 0.000 1.101 419 R HN 0.423 nan 8.270 nan 0.000 0.469 420 Y N 3.609 123.942 120.300 0.055 0.000 2.325 420 Y HA 0.298 4.848 4.550 -0.000 0.000 0.336 420 Y C -1.239 174.654 175.900 -0.012 0.000 1.130 420 Y CA -0.713 57.431 58.100 0.073 0.000 1.264 420 Y CB 0.493 39.018 38.460 0.108 0.000 1.128 420 Y HN 0.455 nan 8.280 nan 0.000 0.469 421 R N 4.151 124.345 120.500 -0.509 0.000 2.795 421 R HA 0.466 4.806 4.340 -0.000 0.000 0.275 421 R C -0.445 175.337 176.300 -0.863 0.000 0.981 421 R CA -0.187 55.597 56.100 -0.527 0.000 0.917 421 R CB 1.728 31.880 30.300 -0.247 0.000 1.202 421 R HN 0.959 nan 8.270 nan 0.000 0.469 429 V N 1.299 121.287 119.914 0.123 0.000 2.567 429 V HA 0.708 4.828 4.120 -0.000 0.000 0.298 429 V C -0.173 175.959 176.094 0.064 0.000 1.047 429 V CA -0.375 61.975 62.300 0.084 0.000 0.880 429 V CB 1.689 33.541 31.823 0.049 0.000 1.009 429 V HN 1.032 nan 8.190 nan 0.000 0.429 430 R N 3.996 124.534 120.500 0.063 0.000 2.621 430 R HA 0.531 4.871 4.340 -0.000 0.000 0.292 430 R C -1.020 175.307 176.300 0.045 0.000 0.969 430 R CA -0.527 55.598 56.100 0.041 0.000 0.887 430 R CB 1.646 31.963 30.300 0.028 0.000 1.180 430 R HN 0.795 nan 8.270 nan 0.000 0.450 431 N N 3.559 122.285 118.700 0.044 0.000 2.531 431 N HA 0.147 4.887 4.740 -0.000 0.000 0.268 431 N C -1.606 173.945 175.510 0.069 0.000 1.023 431 N CA -0.552 52.544 53.050 0.076 0.000 0.896 431 N CB 1.326 39.864 38.487 0.085 0.000 1.233 431 N HN 0.561 nan 8.380 nan 0.000 0.512 432 D N 2.278 122.712 120.400 0.056 0.000 2.313 432 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 432 D C -0.458 175.883 176.300 0.067 0.000 1.142 432 D CA 0.442 54.468 54.000 0.045 0.000 0.847 432 D CB 1.601 42.413 40.800 0.019 0.000 1.082 432 D HN 0.286 nan 8.370 nan 0.000 0.480 433 T N 0.406 115.006 114.554 0.076 0.000 2.906 433 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 433 T C 0.948 175.655 174.700 0.013 0.000 1.061 433 T CA -0.945 61.206 62.100 0.084 0.000 1.000 433 T CB 1.983 70.972 68.868 0.203 0.000 1.103 433 T HN 0.290 nan 8.240 nan 0.000 0.486 434 G N 0.328 109.102 108.800 -0.044 0.000 3.651 434 G HA2 0.494 4.454 3.960 -0.000 0.000 0.279 434 G HA3 0.494 4.454 3.960 -0.000 0.000 0.279 434 G C -0.211 174.575 174.900 -0.191 0.000 1.024 434 G CA -0.016 45.025 45.100 -0.098 0.000 0.813 434 G HN 0.574 nan 8.290 nan 0.000 0.518 435 V N 0.229 120.016 119.914 -0.211 0.000 3.126 435 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 435 V C -1.372 174.554 176.094 -0.280 0.000 1.138 435 V CA -0.966 61.107 62.300 -0.378 0.000 1.034 435 V CB 2.345 33.904 31.823 -0.439 0.000 1.075 435 V HN 0.358 nan 8.190 nan 0.000 0.442 436 Y N -0.040 120.122 120.300 -0.231 0.000 2.689 436 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 436 Y C -0.531 175.364 175.900 -0.009 0.000 1.190 436 Y CA -2.359 55.723 58.100 -0.029 0.000 1.063 436 Y CB 0.654 39.129 38.460 0.024 0.000 1.294 436 Y HN 0.704 nan 8.280 nan 0.000 0.466 437 E N 0.336 120.759 120.200 0.372 0.000 2.290 437 E HA 0.440 4.790 4.350 -0.000 0.000 0.277 437 E C 0.727 177.351 176.600 0.040 0.000 1.035 437 E CA 0.900 57.437 56.400 0.229 0.000 0.873 437 E CB 0.088 29.895 29.700 0.178 0.000 1.029 437 E HN 1.112 nan 8.360 nan 0.000 0.419 438 G N 2.880 111.729 108.800 0.082 0.000 2.213 438 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 438 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 438 G C 0.470 175.449 174.900 0.133 0.000 0.992 438 G CA -0.229 44.878 45.100 0.012 0.000 0.632 438 G HN 0.855 nan 8.290 nan 0.000 0.511 439 G N -0.358 108.657 108.800 0.358 0.000 2.580 439 G HA2 0.565 4.525 3.960 -0.000 0.000 0.278 439 G HA3 0.565 4.525 3.960 -0.000 0.000 0.278 439 G C -0.390 174.600 174.900 0.151 0.000 1.212 439 G CA 0.448 45.797 45.100 0.415 0.000 0.939 439 G HN 0.507 nan 8.290 nan 0.000 0.513 440 E N -1.110 119.144 120.200 0.091 0.000 2.312 440 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 440 E C -0.834 175.798 176.600 0.054 0.000 0.894 440 E CA -0.757 55.686 56.400 0.072 0.000 0.773 440 E CB 1.972 31.721 29.700 0.081 0.000 1.241 440 E HN 0.280 nan 8.360 nan 0.000 0.432 441 I N 3.668 124.281 120.570 0.072 0.000 2.307 441 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 441 I C -0.179 176.022 176.117 0.140 0.000 1.054 441 I CA -0.361 60.994 61.300 0.092 0.000 1.218 441 I CB 0.954 39.003 38.000 0.081 0.000 1.398 441 I HN 0.405 nan 8.210 nan 0.000 0.475 442 S N 5.222 121.041 115.700 0.200 0.000 2.584 442 S HA 0.285 4.755 4.470 -0.000 0.000 0.273 442 S C 1.139 175.935 174.600 0.327 0.000 1.311 442 S CA -0.896 57.470 58.200 0.277 0.000 1.034 442 S CB 1.362 64.750 63.200 0.313 0.000 0.939 442 S HN 0.711 nan 8.310 nan 0.000 0.513 443 M N -0.149 119.643 119.600 0.320 0.000 2.435 443 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 443 M C 0.277 176.596 176.300 0.033 0.000 1.065 443 M CA 1.366 56.753 55.300 0.145 0.000 1.076 443 M CB -1.082 31.539 32.600 0.036 0.000 1.403 443 M HN 0.688 nan 8.290 nan 0.000 0.454 444 Y N -0.201 120.073 120.300 -0.044 0.000 2.488 444 Y HA 0.241 4.791 4.550 -0.000 0.000 0.319 444 Y C -0.436 175.005 175.900 -0.765 0.000 1.212 444 Y CA -0.306 57.585 58.100 -0.349 0.000 1.273 444 Y CB -1.153 37.063 38.460 -0.407 0.000 1.074 444 Y HN 0.212 nan 8.280 nan 0.000 0.503 445 Y N -2.532 117.877 120.300 0.183 0.000 2.905 445 Y HA 0.213 4.763 4.550 -0.000 0.000 0.322 445 Y C -0.657 175.292 175.900 0.081 0.000 1.455 445 Y CA -2.430 55.751 58.100 0.136 0.000 1.083 445 Y CB 0.292 38.826 38.460 0.123 0.000 1.473 445 Y HN -0.308 nan 8.280 nan 0.000 0.449 446 D N 3.108 123.664 120.400 0.259 0.000 2.383 446 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 446 D C -1.594 174.800 176.300 0.157 0.000 1.166 446 D CA -1.694 52.397 54.000 0.152 0.000 0.879 446 D CB 0.960 41.840 40.800 0.132 0.000 1.164 446 D HN 0.191 nan 8.370 nan 0.000 0.462 447 P HA -0.091 nan 4.420 nan 0.000 0.242 447 P C 0.348 177.836 177.300 0.314 0.000 1.198 447 P CA 0.260 63.449 63.100 0.149 0.000 0.756 447 P CB -0.100 31.628 31.700 0.046 0.000 0.911 448 M N 1.141 120.971 119.600 0.384 0.000 2.228 448 M HA 0.150 4.630 4.480 -0.000 0.000 0.351 448 M C 1.340 177.705 176.300 0.108 0.000 1.233 448 M CA 0.048 55.544 55.300 0.325 0.000 1.129 448 M CB 0.594 33.328 32.600 0.225 0.000 1.604 448 M HN -0.105 nan 8.290 nan 0.000 0.457 449 I N 1.762 122.349 120.570 0.029 0.000 3.883 449 I HA 0.646 4.816 4.170 -0.000 0.000 0.305 449 I C 0.121 176.245 176.117 0.013 0.000 1.247 449 I CA 0.120 61.419 61.300 -0.002 0.000 1.350 449 I CB 0.509 38.514 38.000 0.008 0.000 1.194 449 I HN 0.675 nan 8.210 nan 0.000 0.441 450 A N 0.870 123.677 122.820 -0.022 0.000 2.597 450 A HA 0.645 4.965 4.320 -0.000 0.000 0.292 450 A C -1.558 175.986 177.584 -0.066 0.000 1.057 450 A CA -0.726 51.328 52.037 0.028 0.000 0.674 450 A CB 1.114 20.244 19.000 0.216 0.000 1.278 450 A HN 0.145 nan 8.150 nan 0.000 0.416 451 K N 0.567 120.954 120.400 -0.021 0.000 2.425 451 K HA 0.527 4.848 4.320 -0.000 0.000 0.259 451 K C -1.313 175.286 176.600 -0.003 0.000 0.978 451 K CA -0.392 55.860 56.287 -0.058 0.000 0.883 451 K CB 1.586 34.052 32.500 -0.056 0.000 1.110 451 K HN 0.478 nan 8.250 nan 0.000 0.436 452 L N 5.424 126.640 121.223 -0.012 0.000 2.287 452 L HA 0.332 4.672 4.340 -0.000 0.000 0.280 452 L C -1.165 175.722 176.870 0.028 0.000 1.055 452 L CA -0.253 54.615 54.840 0.048 0.000 0.863 452 L CB 0.016 42.112 42.059 0.061 0.000 1.245 452 L HN 0.673 nan 8.230 nan 0.000 0.432 453 C N 2.484 121.806 119.300 0.037 0.000 2.366 453 C HA 0.929 5.389 4.460 -0.000 0.000 0.345 453 C C 0.707 175.749 174.990 0.087 0.000 1.209 453 C CA -0.411 58.634 59.018 0.046 0.000 2.050 453 C CB 0.995 28.745 27.740 0.017 0.000 2.359 453 C HN 0.871 nan 8.230 nan 0.000 0.527 454 T N -0.514 114.113 114.554 0.123 0.000 2.838 454 T HA 0.861 5.211 4.350 -0.000 0.000 0.292 454 T C -1.161 173.700 174.700 0.268 0.000 1.113 454 T CA -0.491 61.706 62.100 0.162 0.000 1.008 454 T CB 2.095 71.027 68.868 0.107 0.000 1.259 454 T HN 1.174 nan 8.240 nan 0.000 0.520 455 W N 0.543 121.875 121.300 0.053 0.000 3.057 455 W HA 0.675 5.335 4.660 -0.000 0.000 0.328 455 W C -2.189 174.372 176.519 0.069 0.000 1.232 455 W CA -0.605 56.782 57.345 0.069 0.000 1.187 455 W CB 0.777 30.259 29.460 0.037 0.000 1.417 455 W HN 1.312 nan 8.180 nan 0.000 0.569 456 A N 2.341 124.174 122.820 -1.645 0.000 2.799 456 A HA 0.694 5.014 4.320 -0.000 0.000 0.308 456 A C -2.644 174.095 177.584 -1.408 0.000 1.108 456 A CA -0.292 50.870 52.037 -1.458 0.000 0.600 456 A CB 0.767 19.427 19.000 -0.568 0.000 1.452 456 A HN 0.286 nan 8.150 nan 0.000 0.617 457 P HA 0.077 nan 4.420 nan 0.000 0.211 457 P C 0.858 178.054 177.300 -0.174 0.000 1.188 457 P CA 2.089 64.978 63.100 -0.352 0.000 0.904 457 P CB -0.570 31.031 31.700 -0.165 0.000 0.765 458 T N -2.702 111.769 114.554 -0.138 0.000 2.882 458 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 458 T C 1.319 175.921 174.700 -0.163 0.000 1.014 458 T CA -0.610 61.429 62.100 -0.101 0.000 1.049 458 T CB 1.662 70.452 68.868 -0.131 0.000 1.001 458 T HN -0.007 nan 8.240 nan 0.000 0.525 459 R N 1.126 121.384 120.500 -0.404 0.000 2.070 459 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 459 R C 2.619 178.690 176.300 -0.382 0.000 1.137 459 R CA 1.504 57.213 56.100 -0.652 0.000 0.945 459 R CB -1.125 28.253 30.300 -1.537 0.000 0.845 459 R HN 0.858 nan 8.270 nan 0.000 0.430 460 A N 0.823 123.431 122.820 -0.353 0.000 2.009 460 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 460 A C 2.327 179.812 177.584 -0.167 0.000 1.175 460 A CA 2.109 54.002 52.037 -0.240 0.000 0.651 460 A CB -0.844 18.040 19.000 -0.194 0.000 0.815 460 A HN 0.627 nan 8.150 nan 0.000 0.459 461 A N -0.340 122.382 122.820 -0.164 0.000 1.841 461 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 461 A C 2.572 180.087 177.584 -0.114 0.000 1.195 461 A CA 2.203 54.157 52.037 -0.138 0.000 0.611 461 A CB -1.236 17.660 19.000 -0.174 0.000 0.835 461 A HN 1.208 nan 8.150 nan 0.000 0.443 462 A N -0.074 122.679 122.820 -0.111 0.000 1.940 462 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 462 A C 1.935 179.526 177.584 0.012 0.000 1.176 462 A CA 1.713 53.728 52.037 -0.036 0.000 0.631 462 A CB -0.574 18.461 19.000 0.058 0.000 0.814 462 A HN 0.439 nan 8.150 nan 0.000 0.446 463 I N -0.226 120.337 120.570 -0.013 0.000 2.454 463 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 463 I C 2.301 178.436 176.117 0.030 0.000 1.156 463 I CA 1.789 63.113 61.300 0.040 0.000 1.433 463 I CB -1.233 36.748 38.000 -0.031 0.000 1.082 463 I HN 0.426 nan 8.210 nan 0.000 0.432 464 E N 1.530 121.721 120.200 -0.015 0.000 2.033 464 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 464 E C 2.289 178.887 176.600 -0.002 0.000 0.979 464 E CA 1.458 57.850 56.400 -0.013 0.000 0.802 464 E CB -0.199 29.478 29.700 -0.037 0.000 0.763 464 E HN 0.299 nan 8.360 nan 0.000 0.449 465 A N 0.652 123.466 122.820 -0.009 0.000 1.917 465 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 465 A C 2.248 179.847 177.584 0.025 0.000 1.182 465 A CA 2.377 54.417 52.037 0.004 0.000 0.633 465 A CB -0.744 18.257 19.000 0.002 0.000 0.819 465 A HN 0.438 nan 8.150 nan 0.000 0.448 466 M N -0.889 118.733 119.600 0.036 0.000 2.067 466 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 466 M C 2.066 178.386 176.300 0.034 0.000 1.069 466 M CA 1.791 57.118 55.300 0.045 0.000 1.117 466 M CB -0.490 32.146 32.600 0.060 0.000 1.334 466 M HN 0.288 nan 8.290 nan 0.000 0.407 467 R N 0.555 121.074 120.500 0.032 0.000 2.105 467 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 467 R C 2.026 178.339 176.300 0.022 0.000 1.135 467 R CA 1.946 58.061 56.100 0.026 0.000 0.967 467 R CB -1.108 29.209 30.300 0.028 0.000 0.861 467 R HN 0.643 nan 8.270 nan 0.000 0.442 468 I N -0.158 120.423 120.570 0.018 0.000 2.193 468 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 468 I C 2.541 178.673 176.117 0.025 0.000 1.084 468 I CA 1.103 62.412 61.300 0.014 0.000 1.365 468 I CB -0.774 37.229 38.000 0.006 0.000 1.064 468 I HN 0.025 nan 8.210 nan 0.000 0.410 469 A N 1.979 124.818 122.820 0.033 0.000 1.894 469 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 469 A C 2.367 180.004 177.584 0.088 0.000 1.237 469 A CA 2.157 54.225 52.037 0.052 0.000 0.660 469 A CB -1.287 17.751 19.000 0.064 0.000 0.835 469 A HN 0.421 nan 8.150 nan 0.000 0.461 470 L N -0.798 120.476 121.223 0.084 0.000 2.012 470 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 470 L C 2.287 179.217 176.870 0.100 0.000 1.073 470 L CA 1.714 56.611 54.840 0.096 0.000 0.748 470 L CB -0.849 41.225 42.059 0.024 0.000 0.891 470 L HN 0.395 nan 8.230 nan 0.000 0.431 471 D N -0.339 120.097 120.400 0.059 0.000 2.239 471 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 471 D C 2.054 178.381 176.300 0.046 0.000 0.993 471 D CA 1.677 55.704 54.000 0.045 0.000 0.874 471 D CB 0.063 40.876 40.800 0.021 0.000 0.922 471 D HN 0.305 nan 8.370 nan 0.000 0.464 472 S N -0.752 114.975 115.700 0.045 0.000 2.524 472 S HA 0.078 4.548 4.470 -0.000 0.000 0.215 472 S C 0.496 175.099 174.600 0.005 0.000 0.986 472 S CA -0.591 57.616 58.200 0.011 0.000 0.911 472 S CB 0.378 63.564 63.200 -0.023 0.000 0.805 472 S HN 0.175 nan 8.310 nan 0.000 0.501 473 F N 3.545 123.454 119.950 -0.069 0.000 2.506 473 F HA 0.117 4.644 4.527 -0.000 0.000 0.371 473 F C 0.378 176.114 175.800 -0.107 0.000 1.078 473 F CA -0.080 57.852 58.000 -0.112 0.000 1.195 473 F CB 0.379 39.312 39.000 -0.110 0.000 1.099 473 F HN 0.058 nan 8.300 nan 0.000 0.548 474 E N 4.983 125.242 120.200 0.099 0.000 2.133 474 E HA 0.476 4.826 4.350 -0.000 0.000 0.274 474 E C -1.182 175.495 176.600 0.129 0.000 0.930 474 E CA -0.765 55.689 56.400 0.089 0.000 0.770 474 E CB 2.422 32.123 29.700 0.002 0.000 1.104 474 E HN 0.286 nan 8.360 nan 0.000 0.403 475 V N 3.526 123.501 119.914 0.101 0.000 2.686 475 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 475 V C -0.661 175.544 176.094 0.186 0.000 1.065 475 V CA -0.751 61.608 62.300 0.098 0.000 0.894 475 V CB 2.045 33.741 31.823 -0.212 0.000 1.004 475 V HN 0.599 nan 8.190 nan 0.000 0.424 476 E N 2.261 122.586 120.200 0.208 0.000 2.308 476 E HA 0.692 5.042 4.350 -0.000 0.000 0.275 476 E C 0.580 177.286 176.600 0.177 0.000 0.890 476 E CA 0.213 56.733 56.400 0.199 0.000 0.754 476 E CB 1.968 31.757 29.700 0.149 0.000 1.207 476 E HN 0.906 nan 8.360 nan 0.000 0.426 477 G N 1.847 110.743 108.800 0.159 0.000 2.316 477 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.203 477 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.203 477 G C 0.229 175.205 174.900 0.127 0.000 0.999 477 G CA 0.136 45.312 45.100 0.127 0.000 0.649 477 G HN 0.500 nan 8.290 nan 0.000 0.489 478 I N -1.461 119.210 120.570 0.169 0.000 3.145 478 I HA 0.864 5.034 4.170 -0.000 0.000 0.313 478 I C 0.417 176.633 176.117 0.164 0.000 1.122 478 I CA -1.085 60.307 61.300 0.154 0.000 0.987 478 I CB 1.834 39.932 38.000 0.163 0.000 1.236 478 I HN 0.257 nan 8.210 nan 0.000 0.453 479 G N 1.664 110.516 108.800 0.086 0.000 2.377 479 G HA2 0.622 4.582 3.960 -0.000 0.000 0.299 479 G HA3 0.622 4.582 3.960 -0.000 0.000 0.299 479 G C -0.728 174.182 174.900 0.017 0.000 1.150 479 G CA -0.265 44.824 45.100 -0.019 0.000 0.847 479 G HN 0.999 nan 8.290 nan 0.000 0.501 480 H N 0.103 119.186 119.070 0.021 0.000 2.990 480 H HA 0.307 4.863 4.556 -0.000 0.000 0.343 480 H C -0.350 174.929 175.328 -0.082 0.000 1.270 480 H CA -0.902 55.138 56.048 -0.014 0.000 1.118 480 H CB 1.567 31.332 29.762 0.005 0.000 1.861 480 H HN 0.451 nan 8.280 nan 0.000 0.544 481 N N 0.613 119.354 118.700 0.068 0.000 2.314 481 N HA -0.029 4.710 4.740 -0.000 0.000 0.200 481 N C 1.134 176.662 175.510 0.030 0.000 1.135 481 N CA -0.256 52.771 53.050 -0.038 0.000 0.835 481 N CB 0.064 38.587 38.487 0.060 0.000 0.989 481 N HN 0.431 nan 8.380 nan 0.000 0.478 482 L N 1.698 123.032 121.223 0.185 0.000 2.021 482 L HA -0.111 4.229 4.340 -0.000 0.000 0.215 482 L C -0.516 176.368 176.870 0.023 0.000 1.074 482 L CA 2.229 57.114 54.840 0.076 0.000 0.760 482 L CB -1.212 40.924 42.059 0.129 0.000 0.889 482 L HN 0.166 nan 8.230 nan 0.000 0.433 483 P HA -0.234 nan 4.420 nan 0.000 0.217 483 P C 1.820 178.989 177.300 -0.219 0.000 1.150 483 P CA 1.473 64.613 63.100 0.067 0.000 0.832 483 P CB -0.285 31.589 31.700 0.291 0.000 0.787 484 F N 1.359 120.903 119.950 -0.678 0.000 2.075 484 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 484 F C 2.289 177.745 175.800 -0.573 0.000 1.113 484 F CA 1.285 58.615 58.000 -1.118 0.000 1.218 484 F CB -1.282 37.166 39.000 -0.919 0.000 0.984 484 F HN -0.304 nan 8.300 nan 0.000 0.472 485 L N -0.455 120.464 121.223 -0.506 0.000 1.971 485 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 485 L C 2.599 179.234 176.870 -0.392 0.000 1.072 485 L CA 1.748 56.297 54.840 -0.485 0.000 0.758 485 L CB -1.345 40.558 42.059 -0.260 0.000 0.889 485 L HN 0.084 nan 8.230 nan 0.000 0.433 486 S N -0.165 115.396 115.700 -0.232 0.000 2.380 486 S HA -0.300 4.170 4.470 -0.000 0.000 0.229 486 S C 2.151 176.686 174.600 -0.109 0.000 1.043 486 S CA 1.472 59.602 58.200 -0.116 0.000 1.038 486 S CB -0.450 62.734 63.200 -0.027 0.000 0.872 486 S HN 0.535 nan 8.310 nan 0.000 0.456 487 A N 1.087 123.797 122.820 -0.183 0.000 1.865 487 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 487 A C 2.476 180.061 177.584 0.000 0.000 1.191 487 A CA 1.972 53.976 52.037 -0.055 0.000 0.623 487 A CB -1.143 17.789 19.000 -0.114 0.000 0.826 487 A HN 0.648 nan 8.150 nan 0.000 0.444 488 V N -2.204 117.571 119.914 -0.232 0.000 2.515 488 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 488 V C 2.100 178.157 176.094 -0.060 0.000 1.058 488 V CA 2.134 64.394 62.300 -0.066 0.000 1.064 488 V CB -0.723 30.885 31.823 -0.359 0.000 0.675 488 V HN 0.431 nan 8.190 nan 0.000 0.461 489 M N 0.623 120.135 119.600 -0.147 0.000 2.279 489 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 489 M C 1.453 177.890 176.300 0.229 0.000 1.062 489 M CA 1.620 56.943 55.300 0.039 0.000 1.099 489 M CB -1.229 31.366 32.600 -0.008 0.000 1.394 489 M HN 0.456 nan 8.290 nan 0.000 0.426 490 D N -1.557 118.941 120.400 0.163 0.000 2.360 490 D HA -0.006 4.634 4.640 -0.000 0.000 0.210 490 D C 0.635 177.061 176.300 0.211 0.000 1.047 490 D CA 0.250 54.345 54.000 0.159 0.000 0.854 490 D CB -0.100 40.763 40.800 0.105 0.000 0.936 490 D HN 0.192 nan 8.370 nan 0.000 0.514 491 H N 2.216 121.411 119.070 0.207 0.000 3.026 491 H HA 0.014 4.569 4.556 -0.000 0.000 0.289 491 H C -1.444 174.025 175.328 0.236 0.000 1.022 491 H CA -1.449 54.748 56.048 0.248 0.000 1.477 491 H CB 1.228 31.221 29.762 0.385 0.000 1.510 491 H HN -0.050 nan 8.280 nan 0.000 0.535 492 P HA -0.265 nan 4.420 nan 0.000 0.217 492 P C 1.311 178.809 177.300 0.331 0.000 1.162 492 P CA 1.651 64.896 63.100 0.241 0.000 0.901 492 P CB 0.380 32.144 31.700 0.107 0.000 0.793 493 K N -1.425 119.316 120.400 0.568 0.000 2.160 493 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 493 K C 2.209 178.933 176.600 0.205 0.000 1.047 493 K CA 1.304 57.807 56.287 0.361 0.000 0.930 493 K CB -0.603 32.159 32.500 0.437 0.000 0.720 493 K HN 0.188 nan 8.250 nan 0.000 0.450 494 F N 1.226 121.214 119.950 0.065 0.000 2.206 494 F HA -0.103 4.424 4.527 0.000 0.000 0.298 494 F C 1.804 177.557 175.800 -0.078 0.000 1.090 494 F CA 0.884 58.795 58.000 -0.148 0.000 1.323 494 F CB 0.076 38.987 39.000 -0.148 0.000 1.028 494 F HN -0.113 nan 8.300 nan 0.000 0.492 495 I N 0.197 120.694 120.570 -0.121 0.000 2.315 495 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 495 I C 2.456 178.437 176.117 -0.226 0.000 1.117 495 I CA 1.433 62.595 61.300 -0.229 0.000 1.404 495 I CB -0.744 37.230 38.000 -0.043 0.000 1.071 495 I HN 0.244 nan 8.210 nan 0.000 0.419 496 S N 0.242 115.878 115.700 -0.106 0.000 2.527 496 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 496 S C 1.841 176.379 174.600 -0.104 0.000 0.985 496 S CA 0.492 58.643 58.200 -0.081 0.000 0.921 496 S CB 0.234 63.433 63.200 -0.001 0.000 0.772 496 S HN 0.618 nan 8.310 nan 0.000 0.529 497 G N 1.416 110.121 108.800 -0.159 0.000 2.267 497 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 497 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 497 G C -0.013 174.870 174.900 -0.029 0.000 0.998 497 G CA 0.288 45.307 45.100 -0.135 0.000 0.620 497 G HN 0.676 nan 8.290 nan 0.000 0.529 498 D N 1.800 122.206 120.400 0.010 0.000 2.489 498 D HA 0.466 5.106 4.640 -0.000 0.000 0.237 498 D C 1.110 177.442 176.300 0.054 0.000 1.212 498 D CA 0.326 54.352 54.000 0.044 0.000 1.058 498 D CB -0.609 40.230 40.800 0.067 0.000 1.098 498 D HN 0.613 nan 8.370 nan 0.000 0.509 499 M N 0.638 120.243 119.600 0.009 0.000 2.572 499 M HA 0.588 5.068 4.480 -0.000 0.000 0.299 499 M C -0.463 175.846 176.300 0.015 0.000 1.205 499 M CA -0.881 54.442 55.300 0.038 0.000 0.876 499 M CB 2.129 34.644 32.600 -0.141 0.000 1.728 499 M HN 0.054 nan 8.290 nan 0.000 0.458 500 T N -2.861 111.748 114.554 0.092 0.000 2.762 500 T HA 0.507 4.857 4.350 -0.000 0.000 0.272 500 T C 0.904 175.658 174.700 0.090 0.000 0.982 500 T CA 0.088 62.219 62.100 0.051 0.000 1.013 500 T CB 1.127 70.028 68.868 0.055 0.000 1.309 500 T HN 0.821 nan 8.240 nan 0.000 0.572 501 T N -2.637 111.963 114.554 0.076 0.000 3.129 501 T HA 0.381 4.731 4.350 -0.000 0.000 0.251 501 T C 1.541 176.298 174.700 0.094 0.000 1.117 501 T CA 0.251 62.403 62.100 0.087 0.000 1.034 501 T CB -0.377 68.542 68.868 0.084 0.000 0.968 501 T HN 0.797 nan 8.240 nan 0.000 0.526 502 A N -0.018 122.861 122.820 0.099 0.000 2.390 502 A HA 0.466 4.787 4.320 -0.000 0.000 0.232 502 A C 1.390 179.027 177.584 0.090 0.000 1.233 502 A CA -0.468 51.614 52.037 0.074 0.000 0.907 502 A CB -0.785 18.239 19.000 0.040 0.000 0.967 502 A HN 0.455 nan 8.150 nan 0.000 0.512 503 F N 0.864 120.812 119.950 -0.004 0.000 2.048 503 F HA -0.342 4.185 4.527 0.000 0.000 0.296 503 F C 1.741 177.552 175.800 0.019 0.000 1.109 503 F CA 2.488 60.477 58.000 -0.018 0.000 1.214 503 F CB -0.235 38.745 39.000 -0.033 0.000 0.963 503 F HN 0.267 nan 8.300 nan 0.000 0.491 504 I N 0.914 121.643 120.570 0.265 0.000 2.163 504 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 504 I C 2.378 178.544 176.117 0.082 0.000 1.085 504 I CA 1.925 63.370 61.300 0.240 0.000 1.347 504 I CB -1.159 36.991 38.000 0.250 0.000 1.044 504 I HN 0.260 nan 8.210 nan 0.000 0.408 505 A N -0.681 122.156 122.820 0.028 0.000 1.968 505 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 505 A C 2.221 179.778 177.584 -0.044 0.000 1.169 505 A CA 1.589 53.625 52.037 -0.002 0.000 0.638 505 A CB -0.609 18.391 19.000 -0.001 0.000 0.812 505 A HN 0.581 nan 8.150 nan 0.000 0.446 506 E N -0.423 119.717 120.200 -0.101 0.000 2.033 506 E HA -0.113 4.237 4.350 -0.000 0.000 0.189 506 E C 1.870 178.343 176.600 -0.212 0.000 0.979 506 E CA 0.989 57.309 56.400 -0.133 0.000 0.802 506 E CB -0.076 29.545 29.700 -0.131 0.000 0.763 506 E HN 0.482 nan 8.360 nan 0.000 0.449 507 E N -0.032 119.922 120.200 -0.410 0.000 2.208 507 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 507 E C 0.259 176.478 176.600 -0.636 0.000 0.988 507 E CA 0.934 56.993 56.400 -0.568 0.000 0.828 507 E CB 0.059 29.168 29.700 -0.985 0.000 0.763 507 E HN 0.386 nan 8.360 nan 0.000 0.478 508 Y N 0.853 121.132 120.300 -0.035 0.000 2.525 508 Y HA 0.195 4.745 4.550 -0.000 0.000 0.365 508 Y C -1.490 174.426 175.900 0.028 0.000 0.929 508 Y CA -1.668 56.476 58.100 0.074 0.000 1.196 508 Y CB 1.025 39.599 38.460 0.189 0.000 1.232 508 Y HN -0.001 nan 8.280 nan 0.000 0.613 509 P HA -0.147 nan 4.420 nan 0.000 0.220 509 P C 0.312 177.647 177.300 0.059 0.000 1.148 509 P CA 1.469 64.592 63.100 0.038 0.000 0.803 509 P CB 0.619 32.321 31.700 0.003 0.000 0.782 510 E N 0.114 120.370 120.200 0.093 0.000 2.496 510 E HA 0.332 4.682 4.350 -0.000 0.000 0.202 510 E C 1.202 177.881 176.600 0.132 0.000 1.021 510 E CA 0.040 56.494 56.400 0.090 0.000 1.015 510 E CB 0.081 29.826 29.700 0.075 0.000 1.102 510 E HN 0.241 nan 8.360 nan 0.000 0.452 511 G N 1.902 110.799 108.800 0.162 0.000 2.642 511 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.231 511 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.231 511 G C -0.704 174.400 174.900 0.340 0.000 1.338 511 G CA -0.449 44.770 45.100 0.199 0.000 0.883 511 G HN 0.252 nan 8.290 nan 0.000 0.570 512 F N 2.531 122.545 119.950 0.108 0.000 2.405 512 F HA 0.523 5.050 4.527 0.000 0.000 0.358 512 F C 1.428 177.302 175.800 0.123 0.000 1.151 512 F CA -0.755 57.300 58.000 0.092 0.000 1.161 512 F CB 0.231 39.148 39.000 -0.138 0.000 1.245 512 F HN 0.467 nan 8.300 nan 0.000 0.545 513 E N 4.300 124.530 120.200 0.052 0.000 2.438 513 E HA 0.229 4.579 4.350 -0.000 0.000 0.192 513 E C 1.074 177.467 176.600 -0.344 0.000 1.110 513 E CA 0.346 56.684 56.400 -0.104 0.000 0.893 513 E CB -0.451 29.278 29.700 0.049 0.000 0.990 513 E HN 0.949 nan 8.360 nan 0.000 0.490 514 G N 0.137 108.281 108.800 -1.095 0.000 2.781 514 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.683 514 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.683 514 G C -0.506 174.247 174.900 -0.246 0.000 1.390 514 G CA -0.664 43.951 45.100 -0.809 0.000 0.850 514 G HN 0.102 nan 8.290 nan 0.000 0.557 515 V N 2.233 122.168 119.914 0.035 0.000 2.680 515 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 515 V C -0.071 176.084 176.094 0.102 0.000 1.052 515 V CA -0.383 62.020 62.300 0.173 0.000 0.908 515 V CB 1.988 33.983 31.823 0.287 0.000 1.001 515 V HN 1.289 nan 8.190 nan 0.000 0.431 516 N N 4.228 122.979 118.700 0.085 0.000 2.371 516 N HA 0.310 5.050 4.740 -0.000 0.000 0.291 516 N C -1.307 174.238 175.510 0.058 0.000 1.053 516 N CA -0.683 52.404 53.050 0.063 0.000 0.870 516 N CB 1.840 40.355 38.487 0.046 0.000 1.503 516 N HN 0.326 nan 8.380 nan 0.000 0.485 517 L N 1.559 122.814 121.223 0.053 0.000 2.483 517 L HA 0.336 4.676 4.340 -0.000 0.000 0.276 517 L C -1.972 174.923 176.870 0.042 0.000 1.213 517 L CA -1.014 53.852 54.840 0.042 0.000 0.843 517 L CB -0.833 41.244 42.059 0.030 0.000 1.107 517 L HN 0.441 nan 8.230 nan 0.000 0.487 518 P HA 0.218 nan 4.420 nan 0.000 0.286 518 P C 0.528 177.846 177.300 0.029 0.000 1.261 518 P CA -0.566 62.551 63.100 0.028 0.000 0.821 518 P CB 1.088 32.797 31.700 0.014 0.000 1.013 519 E N 2.034 122.263 120.200 0.047 0.000 2.164 519 E HA -0.324 4.026 4.350 -0.000 0.000 0.233 519 E C 1.303 177.901 176.600 -0.003 0.000 1.073 519 E CA 3.282 59.722 56.400 0.066 0.000 0.941 519 E CB -1.323 28.415 29.700 0.063 0.000 0.820 519 E HN 0.565 nan 8.360 nan 0.000 0.486 520 T N -1.581 112.954 114.554 -0.031 0.000 2.996 520 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 520 T C 1.150 175.801 174.700 -0.081 0.000 1.126 520 T CA 1.348 63.403 62.100 -0.075 0.000 1.103 520 T CB -0.180 68.652 68.868 -0.059 0.000 0.870 520 T HN 0.133 nan 8.240 nan 0.000 0.528 521 D N 0.842 121.209 120.400 -0.055 0.000 2.290 521 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 521 D C 2.227 178.478 176.300 -0.082 0.000 0.967 521 D CA 0.259 54.227 54.000 -0.053 0.000 0.893 521 D CB -0.258 40.530 40.800 -0.020 0.000 1.037 521 D HN 0.281 nan 8.370 nan 0.000 0.477 522 L N 0.727 121.910 121.223 -0.067 0.000 2.013 522 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 522 L C 2.636 179.304 176.870 -0.336 0.000 1.073 522 L CA 1.238 56.010 54.840 -0.113 0.000 0.753 522 L CB -0.342 41.736 42.059 0.031 0.000 0.890 522 L HN 0.007 nan 8.230 nan 0.000 0.432 523 R N -0.145 120.121 120.500 -0.390 0.000 2.097 523 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 523 R C 2.489 178.657 176.300 -0.221 0.000 1.135 523 R CA 1.919 57.723 56.100 -0.493 0.000 0.934 523 R CB -0.221 29.807 30.300 -0.452 0.000 0.846 523 R HN 0.225 nan 8.270 nan 0.000 0.431 524 R N -0.435 119.972 120.500 -0.154 0.000 2.083 524 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 524 R C 2.287 178.548 176.300 -0.064 0.000 1.137 524 R CA 1.675 57.732 56.100 -0.072 0.000 0.951 524 R CB -0.473 29.785 30.300 -0.070 0.000 0.851 524 R HN 0.104 nan 8.270 nan 0.000 0.434 525 V N 0.714 120.569 119.914 -0.099 0.000 2.261 525 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 525 V C 2.373 178.409 176.094 -0.097 0.000 1.047 525 V CA 1.965 64.203 62.300 -0.102 0.000 1.015 525 V CB -0.775 30.993 31.823 -0.093 0.000 0.642 525 V HN 0.493 nan 8.190 nan 0.000 0.446 526 A N 0.153 122.894 122.820 -0.131 0.000 1.881 526 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 526 A C 2.462 180.013 177.584 -0.054 0.000 1.215 526 A CA 3.011 54.985 52.037 -0.105 0.000 0.648 526 A CB -1.239 17.598 19.000 -0.271 0.000 0.832 526 A HN 0.674 nan 8.150 nan 0.000 0.455 527 A N -0.563 122.262 122.820 0.008 0.000 1.892 527 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 527 A C 2.556 180.113 177.584 -0.045 0.000 1.188 527 A CA 2.853 54.887 52.037 -0.006 0.000 0.631 527 A CB -1.194 17.903 19.000 0.162 0.000 0.822 527 A HN 1.293 nan 8.150 nan 0.000 0.447 528 A N -0.325 122.458 122.820 -0.061 0.000 1.858 528 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 528 A C 2.580 180.079 177.584 -0.142 0.000 1.190 528 A CA 2.380 54.350 52.037 -0.112 0.000 0.617 528 A CB -1.255 17.654 19.000 -0.151 0.000 0.827 528 A HN 1.179 nan 8.150 nan 0.000 0.443 529 A N -0.037 122.706 122.820 -0.128 0.000 1.873 529 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 529 A C 2.571 180.213 177.584 0.098 0.000 1.193 529 A CA 2.717 54.745 52.037 -0.014 0.000 0.629 529 A CB -1.310 17.756 19.000 0.111 0.000 0.826 529 A HN 1.237 nan 8.150 nan 0.000 0.447 530 A N -0.236 122.577 122.820 -0.013 0.000 1.892 530 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 530 A C 2.551 180.064 177.584 -0.119 0.000 1.188 530 A CA 2.766 54.734 52.037 -0.115 0.000 0.631 530 A CB -1.202 17.723 19.000 -0.126 0.000 0.822 530 A HN 1.247 nan 8.150 nan 0.000 0.447 531 A N -0.454 122.322 122.820 -0.072 0.000 1.902 531 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 531 A C 2.288 179.872 177.584 -0.001 0.000 1.181 531 A CA 2.004 54.013 52.037 -0.047 0.000 0.623 531 A CB -0.600 18.379 19.000 -0.034 0.000 0.818 531 A HN 0.600 nan 8.150 nan 0.000 0.443 532 M N -1.700 117.911 119.600 0.019 0.000 2.099 532 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 532 M C 2.327 178.783 176.300 0.259 0.000 1.067 532 M CA 1.718 57.091 55.300 0.121 0.000 1.124 532 M CB -0.869 31.616 32.600 -0.192 0.000 1.353 532 M HN 0.609 nan 8.290 nan 0.000 0.410 533 H N 1.439 120.614 119.070 0.176 0.000 2.319 533 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 533 H C 2.243 177.450 175.328 -0.200 0.000 1.097 533 H CA 2.161 58.171 56.048 -0.063 0.000 1.285 533 H CB -0.193 29.376 29.762 -0.323 0.000 1.368 533 H HN 0.325 nan 8.280 nan 0.000 0.495 534 R N 0.452 120.826 120.500 -0.209 0.000 2.083 534 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 534 R C 2.524 178.759 176.300 -0.107 0.000 1.137 534 R CA 1.742 57.711 56.100 -0.218 0.000 0.951 534 R CB -0.421 29.793 30.300 -0.143 0.000 0.851 534 R HN 0.207 nan 8.270 nan 0.000 0.434 535 V N 1.239 121.139 119.914 -0.022 0.000 2.250 535 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 535 V C 2.565 178.656 176.094 -0.005 0.000 1.060 535 V CA 2.240 64.555 62.300 0.026 0.000 1.030 535 V CB -0.886 31.009 31.823 0.120 0.000 0.643 535 V HN 0.618 nan 8.190 nan 0.000 0.445 536 A N -0.850 121.963 122.820 -0.011 0.000 1.898 536 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 536 A C 2.154 179.663 177.584 -0.126 0.000 1.181 536 A CA 1.934 53.941 52.037 -0.049 0.000 0.620 536 A CB -0.524 18.460 19.000 -0.027 0.000 0.819 536 A HN 0.534 nan 8.150 nan 0.000 0.442 537 E N 0.139 120.198 120.200 -0.234 0.000 2.077 537 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 537 E C 1.717 178.290 176.600 -0.044 0.000 0.989 537 E CA 1.092 57.390 56.400 -0.171 0.000 0.800 537 E CB -0.374 29.207 29.700 -0.199 0.000 0.746 537 E HN 0.635 nan 8.360 nan 0.000 0.452 538 I N 0.327 120.881 120.570 -0.027 0.000 2.264 538 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 538 I C 2.597 178.712 176.117 -0.002 0.000 1.111 538 I CA 0.916 62.220 61.300 0.006 0.000 1.382 538 I CB -0.180 37.825 38.000 0.008 0.000 1.060 538 I HN 0.084 nan 8.210 nan 0.000 0.418 539 R N 1.376 121.865 120.500 -0.018 0.000 2.115 539 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 539 R C 2.191 178.482 176.300 -0.014 0.000 1.111 539 R CA 1.171 57.260 56.100 -0.018 0.000 0.976 539 R CB -0.175 30.107 30.300 -0.030 0.000 0.870 539 R HN 0.370 nan 8.270 nan 0.000 0.445 540 R N -0.603 119.888 120.500 -0.016 0.000 2.152 540 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 540 R C 1.905 178.209 176.300 0.007 0.000 1.117 540 R CA 1.613 57.710 56.100 -0.006 0.000 0.981 540 R CB -0.516 29.781 30.300 -0.005 0.000 0.870 540 R HN 0.177 nan 8.270 nan 0.000 0.451 541 T N 1.405 115.966 114.554 0.012 0.000 2.915 541 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 541 T C 1.308 176.018 174.700 0.016 0.000 1.071 541 T CA 0.875 62.988 62.100 0.020 0.000 1.132 541 T CB -0.031 68.853 68.868 0.026 0.000 0.878 541 T HN 0.213 nan 8.240 nan 0.000 0.479 542 R N 1.791 122.297 120.500 0.009 0.000 2.788 542 R HA 0.264 4.604 4.340 -0.000 0.000 0.264 542 R C -0.205 176.098 176.300 0.006 0.000 1.267 542 R CA -0.078 56.027 56.100 0.007 0.000 1.213 542 R CB -0.734 29.568 30.300 0.003 0.000 1.256 542 R HN 0.263 nan 8.270 nan 0.000 0.556 543 V N 1.923 121.842 119.914 0.008 0.000 2.775 543 V HA -0.002 4.118 4.120 -0.000 0.000 0.299 543 V C 1.193 177.292 176.094 0.008 0.000 1.062 543 V CA -0.240 62.065 62.300 0.007 0.000 1.063 543 V CB 1.448 33.276 31.823 0.009 0.000 0.994 543 V HN 0.439 nan 8.190 nan 0.000 0.483 544 S N 2.701 118.405 115.700 0.006 0.000 2.600 544 S HA 0.489 4.959 4.470 -0.000 0.000 0.265 544 S C 1.127 175.733 174.600 0.009 0.000 1.325 544 S CA 0.098 58.302 58.200 0.007 0.000 1.002 544 S CB 0.990 64.192 63.200 0.004 0.000 0.921 544 S HN 2.304 nan 8.310 nan 0.000 0.554 545 G N 0.963 109.769 108.800 0.011 0.000 2.147 545 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 545 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 545 G C 0.055 174.965 174.900 0.016 0.000 1.005 545 G CA 0.227 45.334 45.100 0.012 0.000 0.713 545 G HN 1.081 nan 8.290 nan 0.000 0.515 546 R N -0.555 119.957 120.500 0.020 0.000 2.500 546 R HA 0.677 5.017 4.340 -0.000 0.000 0.275 546 R C 0.816 177.138 176.300 0.038 0.000 1.051 546 R CA -1.037 55.080 56.100 0.029 0.000 1.088 546 R CB 0.730 31.049 30.300 0.031 0.000 1.063 546 R HN 0.186 nan 8.270 nan 0.000 0.511 547 M N 2.503 122.134 119.600 0.050 0.000 2.290 547 M HA -0.073 4.407 4.480 -0.000 0.000 0.356 547 M C 0.584 176.943 176.300 0.098 0.000 1.448 547 M CA 0.953 56.296 55.300 0.072 0.000 0.993 547 M CB 0.012 32.666 32.600 0.089 0.000 1.934 547 M HN 0.674 nan 8.290 nan 0.000 0.461 551 H N 0.606 119.680 119.070 0.006 0.000 2.624 551 H HA 0.163 4.719 4.556 0.000 0.000 0.233 551 H C -0.051 175.282 175.328 0.008 0.000 1.376 551 H CA -0.441 55.610 56.048 0.006 0.000 1.137 551 H CB 0.448 30.213 29.762 0.004 0.000 1.867 551 H HN 0.088 nan 8.280 nan 0.000 0.547 552 E N 0.400 120.637 120.200 0.062 0.000 2.391 552 E HA 0.090 4.440 4.350 -0.000 0.000 0.255 552 E C 0.489 177.117 176.600 0.046 0.000 1.187 552 E CA -0.734 55.696 56.400 0.050 0.000 0.941 552 E CB 1.395 31.112 29.700 0.028 0.000 1.010 552 E HN 0.353 nan 8.360 nan 0.000 0.458 553 R N 0.435 120.960 120.500 0.043 0.000 2.490 553 R HA 0.159 4.499 4.340 -0.000 0.000 0.280 553 R C -0.422 175.903 176.300 0.041 0.000 1.077 553 R CA -0.252 55.874 56.100 0.044 0.000 1.065 553 R CB 0.537 30.864 30.300 0.046 0.000 1.003 553 R HN 0.560 nan 8.270 nan 0.000 0.470 554 R N 2.779 123.303 120.500 0.040 0.000 2.310 554 R HA 0.407 4.747 4.340 -0.000 0.000 0.324 554 R C -0.965 175.372 176.300 0.063 0.000 0.955 554 R CA -1.055 55.070 56.100 0.040 0.000 0.830 554 R CB 1.291 31.604 30.300 0.023 0.000 1.154 554 R HN 0.298 nan 8.270 nan 0.000 0.458 555 V N 2.897 122.867 119.914 0.093 0.000 2.572 555 V HA 0.206 4.326 4.120 -0.000 0.000 0.291 555 V C 1.316 177.518 176.094 0.180 0.000 1.039 555 V CA -0.027 62.375 62.300 0.171 0.000 1.055 555 V CB 0.869 32.811 31.823 0.197 0.000 0.969 555 V HN 0.938 nan 8.190 nan 0.000 0.482 556 G N 3.322 112.232 108.800 0.184 0.000 2.636 556 G HA2 0.323 4.283 3.960 -0.000 0.000 0.246 556 G HA3 0.323 4.283 3.960 -0.000 0.000 0.246 556 G C 0.729 175.738 174.900 0.182 0.000 1.216 556 G CA 0.182 45.275 45.100 -0.012 0.000 0.854 556 G HN 0.740 nan 8.290 nan 0.000 0.572 557 T N 0.018 114.576 114.554 0.006 0.000 2.978 557 T HA 0.150 4.500 4.350 -0.000 0.000 0.248 557 T C 0.651 175.394 174.700 0.071 0.000 1.018 557 T CA 0.312 62.497 62.100 0.142 0.000 1.026 557 T CB 0.166 69.071 68.868 0.062 0.000 1.032 557 T HN 0.592 nan 8.240 nan 0.000 0.485 558 E N 0.514 120.561 120.200 -0.256 0.000 2.249 558 E HA 0.435 4.785 4.350 -0.000 0.000 0.280 558 E C -1.315 174.886 176.600 -0.665 0.000 1.016 558 E CA -0.569 55.672 56.400 -0.266 0.000 0.830 558 E CB 1.156 30.721 29.700 -0.225 0.000 1.081 558 E HN 0.290 nan 8.360 nan 0.000 0.395 559 W N 0.776 122.055 121.300 -0.036 0.000 3.039 559 W HA 0.529 5.189 4.660 0.000 0.000 0.354 559 W C -1.306 175.190 176.519 -0.038 0.000 1.206 559 W CA -0.662 56.657 57.345 -0.044 0.000 1.134 559 W CB 1.088 30.513 29.460 -0.059 0.000 1.493 559 W HN 0.131 nan 8.180 nan 0.000 0.591 560 V N 2.061 122.110 119.914 0.225 0.000 2.509 560 V HA 0.307 4.427 4.120 -0.000 0.000 0.289 560 V C -0.894 175.296 176.094 0.161 0.000 1.026 560 V CA -0.967 61.419 62.300 0.144 0.000 0.872 560 V CB 1.068 32.937 31.823 0.077 0.000 1.017 560 V HN 0.330 nan 8.190 nan 0.000 0.436 561 V N 3.697 123.724 119.914 0.188 0.000 2.389 561 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 561 V C 0.635 176.885 176.094 0.260 0.000 1.049 561 V CA 0.170 62.584 62.300 0.190 0.000 0.932 561 V CB 1.320 33.242 31.823 0.166 0.000 1.011 561 V HN 0.921 nan 8.190 nan 0.000 0.475 562 T N 7.404 122.087 114.554 0.215 0.000 2.853 562 T HA 0.491 4.841 4.350 -0.000 0.000 0.317 562 T C 0.434 175.265 174.700 0.218 0.000 1.059 562 T CA -0.119 62.111 62.100 0.217 0.000 0.954 562 T CB 0.664 69.632 68.868 0.167 0.000 0.994 562 T HN 0.346 nan 8.240 nan 0.000 0.479 563 L N 1.814 123.183 121.223 0.244 0.000 2.650 563 L HA 0.356 4.696 4.340 -0.000 0.000 0.145 563 L C 1.559 178.521 176.870 0.153 0.000 1.710 563 L CA -0.559 54.398 54.840 0.195 0.000 3.000 563 L CB 0.030 42.240 42.059 0.252 0.000 3.029 563 L HN 0.462 nan 8.230 nan 0.000 0.800 564 Q N 0.369 120.257 119.800 0.146 0.000 3.025 564 Q HA 0.063 4.403 4.340 -0.000 0.000 0.251 564 Q C 0.512 176.567 176.000 0.091 0.000 1.348 564 Q CA 0.558 56.422 55.803 0.103 0.000 0.906 564 Q CB -0.700 28.098 28.738 0.099 0.000 1.764 564 Q HN 0.721 nan 8.270 nan 0.000 0.535 565 G N 0.948 109.796 108.800 0.080 0.000 2.203 565 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 565 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 565 G C -0.079 174.841 174.900 0.034 0.000 1.012 565 G CA 0.285 45.416 45.100 0.051 0.000 0.749 565 G HN 0.706 nan 8.290 nan 0.000 0.512 566 A N -0.338 122.520 122.820 0.063 0.000 2.356 566 A HA 0.681 5.001 4.320 -0.000 0.000 0.310 566 A C -0.660 176.877 177.584 -0.079 0.000 1.075 566 A CA -0.521 51.497 52.037 -0.031 0.000 0.746 566 A CB 1.308 20.328 19.000 0.034 0.000 1.221 566 A HN 0.102 nan 8.150 nan 0.000 0.443 567 D N 0.785 121.039 120.400 -0.243 0.000 2.177 567 D HA 0.589 5.229 4.640 -0.000 0.000 0.247 567 D C -1.230 174.805 176.300 -0.443 0.000 1.063 567 D CA 0.524 54.419 54.000 -0.174 0.000 0.867 567 D CB 0.852 41.595 40.800 -0.095 0.000 1.168 567 D HN 0.306 nan 8.370 nan 0.000 0.445 568 F N 2.121 122.127 119.950 0.093 0.000 2.676 568 F HA 0.300 4.827 4.527 -0.000 0.000 0.371 568 F C -2.194 173.646 175.800 0.066 0.000 1.141 568 F CA -2.010 56.066 58.000 0.127 0.000 1.133 568 F CB 1.886 41.006 39.000 0.200 0.000 1.376 568 F HN -0.037 nan 8.300 nan 0.000 0.491 569 P HA 0.138 nan 4.420 nan 0.000 0.271 569 P C -0.696 176.642 177.300 0.063 0.000 1.233 569 P CA 0.236 63.388 63.100 0.087 0.000 0.764 569 P CB 1.334 33.066 31.700 0.053 0.000 0.825 570 V N 3.821 123.746 119.914 0.017 0.000 3.049 570 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 570 V C -0.355 175.733 176.094 -0.010 0.000 1.148 570 V CA -0.305 61.929 62.300 -0.109 0.000 0.990 570 V CB 2.959 34.597 31.823 -0.307 0.000 1.039 570 V HN 0.334 nan 8.190 nan 0.000 0.430 571 T N 5.204 119.734 114.554 -0.039 0.000 2.829 571 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 571 T C -0.694 174.031 174.700 0.042 0.000 0.999 571 T CA -0.189 61.933 62.100 0.037 0.000 0.983 571 T CB 0.883 69.764 68.868 0.022 0.000 0.968 571 T HN 0.413 nan 8.240 nan 0.000 0.446 572 I N 2.441 123.082 120.570 0.119 0.000 2.493 572 I HA 0.767 4.937 4.170 -0.000 0.000 0.298 572 I C -0.152 176.010 176.117 0.076 0.000 0.998 572 I CA -1.063 60.290 61.300 0.089 0.000 1.137 572 I CB 1.836 39.908 38.000 0.119 0.000 1.310 572 I HN 0.649 nan 8.210 nan 0.000 0.445 573 A N 4.507 127.353 122.820 0.044 0.000 2.437 573 A HA 0.911 5.231 4.320 -0.000 0.000 0.293 573 A C -1.175 176.419 177.584 0.016 0.000 1.038 573 A CA -0.443 51.613 52.037 0.032 0.000 0.708 573 A CB 1.694 20.711 19.000 0.027 0.000 1.251 573 A HN 0.867 nan 8.150 nan 0.000 0.409 574 A N 1.849 124.669 122.820 -0.000 0.000 2.515 574 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 574 A C -0.455 177.087 177.584 -0.070 0.000 1.059 574 A CA -0.144 51.880 52.037 -0.021 0.000 0.698 574 A CB 1.674 20.664 19.000 -0.016 0.000 1.289 574 A HN 0.757 nan 8.150 nan 0.000 0.404 575 D N -1.277 119.068 120.400 -0.093 0.000 3.300 575 D HA 0.278 4.918 4.640 -0.000 0.000 0.214 575 D C 0.806 176.886 176.300 -0.367 0.000 1.227 575 D CA 0.463 54.331 54.000 -0.219 0.000 1.341 575 D CB 0.459 41.209 40.800 -0.084 0.000 0.921 575 D HN 0.537 nan 8.370 nan 0.000 0.175 576 H N -0.932 118.149 119.070 0.018 0.000 2.657 576 H HA 0.216 4.772 4.556 -0.000 0.000 0.262 576 H C 0.730 176.067 175.328 0.016 0.000 0.965 576 H CA 0.444 56.501 56.048 0.016 0.000 1.184 576 H CB 0.509 30.278 29.762 0.012 0.000 1.443 576 H HN 0.166 nan 8.280 nan 0.000 0.462 577 D N 0.650 121.126 120.400 0.127 0.000 2.084 577 D HA 0.038 4.678 4.640 -0.000 0.000 0.196 577 D C 1.526 177.859 176.300 0.054 0.000 0.985 577 D CA 1.598 55.645 54.000 0.078 0.000 0.826 577 D CB 0.349 41.186 40.800 0.061 0.000 0.978 577 D HN 0.412 nan 8.370 nan 0.000 0.456 578 G N -1.568 107.256 108.800 0.039 0.000 2.726 578 G HA2 0.476 4.436 3.960 -0.000 0.000 0.198 578 G HA3 0.476 4.436 3.960 -0.000 0.000 0.198 578 G C -1.339 173.572 174.900 0.017 0.000 1.195 578 G CA -0.116 45.002 45.100 0.030 0.000 0.951 578 G HN 0.101 nan 8.290 nan 0.000 0.532 579 S N -1.314 114.396 115.700 0.017 0.000 2.546 579 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 579 S C -1.258 173.352 174.600 0.017 0.000 1.121 579 S CA -0.315 57.892 58.200 0.012 0.000 0.887 579 S CB 1.863 65.067 63.200 0.007 0.000 1.094 579 S HN 0.645 nan 8.310 nan 0.000 0.474 580 T N 3.245 117.810 114.554 0.019 0.000 2.821 580 T HA 0.430 4.780 4.350 -0.000 0.000 0.307 580 T C -0.673 174.041 174.700 0.024 0.000 1.034 580 T CA -0.346 61.772 62.100 0.030 0.000 0.953 580 T CB 0.752 69.640 68.868 0.033 0.000 0.968 580 T HN 0.425 nan 8.240 nan 0.000 0.462 581 V N 3.974 123.901 119.914 0.021 0.000 2.432 581 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 581 V C 0.229 176.316 176.094 -0.011 0.000 1.043 581 V CA -0.612 61.660 62.300 -0.047 0.000 0.925 581 V CB 1.298 33.044 31.823 -0.130 0.000 0.985 581 V HN 0.934 nan 8.190 nan 0.000 0.466 582 S N 5.140 120.804 115.700 -0.061 0.000 2.473 582 S HA 0.785 5.255 4.470 -0.000 0.000 0.307 582 S C -0.768 173.819 174.600 -0.022 0.000 1.094 582 S CA -0.506 57.734 58.200 0.067 0.000 1.070 582 S CB 1.135 64.377 63.200 0.071 0.000 1.019 582 S HN 0.377 nan 8.310 nan 0.000 0.480 583 F N 1.185 121.178 119.950 0.073 0.000 2.457 583 F HA 0.393 4.920 4.527 0.000 0.000 0.330 583 F C 1.174 177.022 175.800 0.080 0.000 1.069 583 F CA -1.249 56.812 58.000 0.100 0.000 1.009 583 F CB 0.364 39.441 39.000 0.128 0.000 1.276 583 F HN 0.442 nan 8.300 nan 0.000 0.492 587 G N 0.828 109.692 108.800 0.106 0.000 2.234 587 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 587 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 587 G C 0.468 175.429 174.900 0.102 0.000 0.987 587 G CA 0.691 45.843 45.100 0.088 0.000 0.625 587 G HN 1.282 nan 8.290 nan 0.000 0.532 588 S N -0.240 115.530 115.700 0.117 0.000 2.585 588 S HA 0.714 5.184 4.470 -0.000 0.000 0.273 588 S C 0.022 174.756 174.600 0.222 0.000 1.339 588 S CA 0.656 58.917 58.200 0.102 0.000 1.028 588 S CB 1.958 65.156 63.200 -0.003 0.000 0.906 588 S HN 1.067 nan 8.310 nan 0.000 0.528 589 S N 2.061 117.866 115.700 0.175 0.000 2.575 589 S HA 0.522 4.992 4.470 -0.000 0.000 0.278 589 S C -0.674 174.029 174.600 0.171 0.000 1.139 589 S CA -0.807 57.527 58.200 0.223 0.000 0.954 589 S CB 1.224 64.504 63.200 0.135 0.000 1.054 589 S HN 0.785 nan 8.310 nan 0.000 0.483 590 M N 2.047 121.786 119.600 0.231 0.000 2.578 590 M HA 0.586 5.066 4.480 -0.000 0.000 0.321 590 M C -0.341 176.018 176.300 0.099 0.000 1.182 590 M CA -0.827 54.560 55.300 0.145 0.000 0.965 590 M CB 1.642 34.350 32.600 0.181 0.000 1.694 590 M HN 0.470 nan 8.290 nan 0.000 0.461 591 R N 1.487 122.023 120.500 0.060 0.000 2.310 591 R HA 0.561 4.901 4.340 -0.000 0.000 0.324 591 R C -1.916 174.401 176.300 0.029 0.000 0.955 591 R CA -0.388 55.736 56.100 0.041 0.000 0.830 591 R CB 0.763 31.082 30.300 0.033 0.000 1.154 591 R HN 0.561 nan 8.270 nan 0.000 0.458 592 V N 3.723 123.651 119.914 0.023 0.000 2.439 592 V HA 0.525 4.645 4.120 -0.000 0.000 0.282 592 V C 0.070 176.173 176.094 0.015 0.000 1.039 592 V CA -0.507 61.800 62.300 0.011 0.000 0.913 592 V CB 1.692 33.514 31.823 -0.002 0.000 0.983 592 V HN 0.793 nan 8.190 nan 0.000 0.460 593 T N 3.313 117.875 114.554 0.014 0.000 2.881 593 T HA 0.657 5.007 4.350 -0.000 0.000 0.290 593 T C -0.783 173.935 174.700 0.030 0.000 1.000 593 T CA -0.270 61.844 62.100 0.024 0.000 0.978 593 T CB 1.514 70.395 68.868 0.022 0.000 0.997 593 T HN 0.838 nan 8.240 nan 0.000 0.443 594 S N 1.845 117.576 115.700 0.051 0.000 2.552 594 S HA 0.343 4.813 4.470 -0.000 0.000 0.272 594 S C -0.057 174.601 174.600 0.097 0.000 1.150 594 S CA -0.512 57.733 58.200 0.076 0.000 0.849 594 S CB 1.925 65.183 63.200 0.096 0.000 1.113 594 S HN 0.710 nan 8.310 nan 0.000 0.458 595 D N 1.553 122.014 120.400 0.101 0.000 2.213 595 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 595 D C 0.642 176.999 176.300 0.095 0.000 0.961 595 D CA 0.181 54.226 54.000 0.075 0.000 0.853 595 D CB -0.041 40.792 40.800 0.056 0.000 0.967 595 D HN 0.560 nan 8.370 nan 0.000 0.496 596 W N 1.717 122.998 121.300 -0.031 0.000 2.691 596 W HA 0.038 4.698 4.660 -0.000 0.000 0.332 596 W C -0.420 176.084 176.519 -0.024 0.000 1.121 596 W CA 0.995 58.319 57.345 -0.036 0.000 1.369 596 W CB 0.239 29.666 29.460 -0.055 0.000 1.180 596 W HN -0.066 nan 8.180 nan 0.000 0.577 597 T N 5.998 119.723 114.554 -1.382 0.000 2.957 597 T HA 0.316 4.666 4.350 -0.000 0.000 0.336 597 T C -2.627 171.168 174.700 -1.509 0.000 1.462 597 T CA -1.080 60.358 62.100 -1.103 0.000 1.073 597 T CB 1.504 70.074 68.868 -0.498 0.000 1.319 597 T HN 0.147 nan 8.240 nan 0.000 0.485 598 P HA 0.190 nan 4.420 nan 0.000 0.264 598 P C 0.952 177.989 177.300 -0.438 0.000 1.173 598 P CA 1.980 64.826 63.100 -0.425 0.000 0.761 598 P CB 0.204 31.829 31.700 -0.126 0.000 0.794 599 G N 1.831 110.491 108.800 -0.232 0.000 2.268 599 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.240 599 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.240 599 G C -0.168 174.656 174.900 -0.127 0.000 1.010 599 G CA -0.098 44.928 45.100 -0.125 0.000 0.618 599 G HN 0.542 nan 8.290 nan 0.000 0.516 600 D N 0.965 121.132 120.400 -0.388 0.000 2.425 600 D HA 0.437 5.077 4.640 -0.000 0.000 0.247 600 D C 1.577 178.053 176.300 0.294 0.000 1.147 600 D CA 0.214 54.145 54.000 -0.116 0.000 0.879 600 D CB 0.767 41.403 40.800 -0.273 0.000 1.179 600 D HN 0.551 nan 8.370 nan 0.000 0.456 601 Q N 0.628 120.548 119.800 0.200 0.000 2.389 601 Q HA 0.114 4.454 4.340 -0.000 0.000 0.204 601 Q C 0.029 176.137 176.000 0.181 0.000 0.944 601 Q CA 0.266 56.188 55.803 0.199 0.000 0.908 601 Q CB 0.414 29.219 28.738 0.111 0.000 1.002 601 Q HN 0.309 nan 8.270 nan 0.000 0.493 602 L N 0.026 121.365 121.223 0.193 0.000 2.365 602 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 602 L C -1.589 175.390 176.870 0.182 0.000 1.000 602 L CA -0.699 54.210 54.840 0.114 0.000 0.819 602 L CB 1.858 43.953 42.059 0.060 0.000 1.284 602 L HN -0.120 nan 8.230 nan 0.000 0.418 603 A N 3.752 126.596 122.820 0.040 0.000 2.311 603 A HA 0.632 4.952 4.320 -0.000 0.000 0.306 603 A C -1.068 176.509 177.584 -0.011 0.000 1.189 603 A CA -0.681 51.379 52.037 0.037 0.000 0.791 603 A CB 0.261 19.061 19.000 -0.333 0.000 1.172 603 A HN 0.669 nan 8.150 nan 0.000 0.481 604 N N 2.881 121.608 118.700 0.046 0.000 2.558 604 N HA 0.447 5.187 4.740 -0.000 0.000 0.233 604 N C -0.777 174.741 175.510 0.013 0.000 1.038 604 N CA 0.050 53.109 53.050 0.015 0.000 0.934 604 N CB 0.967 39.468 38.487 0.023 0.000 1.175 604 N HN 0.516 nan 8.380 nan 0.000 0.512 605 L N 0.915 122.125 121.223 -0.022 0.000 2.335 605 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 605 L C 0.237 177.097 176.870 -0.016 0.000 1.016 605 L CA -0.748 54.079 54.840 -0.021 0.000 0.805 605 L CB 0.757 42.779 42.059 -0.061 0.000 1.311 605 L HN 0.250 nan 8.230 nan 0.000 0.456 606 M N 1.104 120.698 119.600 -0.010 0.000 1.996 606 M HA 0.436 4.916 4.480 -0.000 0.000 0.268 606 M C -1.696 174.601 176.300 -0.005 0.000 0.888 606 M CA -0.165 55.131 55.300 -0.006 0.000 0.939 606 M CB 1.133 33.734 32.600 0.002 0.000 1.736 606 M HN 0.141 nan 8.290 nan 0.000 0.407 607 V N 4.113 124.020 119.914 -0.012 0.000 2.370 607 V HA 0.393 4.513 4.120 -0.000 0.000 0.279 607 V C 0.040 176.132 176.094 -0.003 0.000 1.029 607 V CA -0.546 61.751 62.300 -0.005 0.000 0.870 607 V CB 1.424 33.239 31.823 -0.012 0.000 0.984 607 V HN 0.825 nan 8.190 nan 0.000 0.451 608 D N 4.505 124.909 120.400 0.007 0.000 2.697 608 D HA -0.191 4.449 4.640 -0.000 0.000 0.238 608 D C 1.425 177.724 176.300 -0.002 0.000 1.152 608 D CA 1.560 55.563 54.000 0.004 0.000 0.666 608 D CB -1.034 39.764 40.800 -0.005 0.000 1.037 608 D HN 1.313 nan 8.370 nan 0.000 0.423 609 G N -1.027 107.773 108.800 0.001 0.000 2.343 609 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 609 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 609 G C 0.515 175.411 174.900 -0.006 0.000 0.989 609 G CA 1.031 46.130 45.100 -0.002 0.000 0.627 609 G HN 1.316 nan 8.290 nan 0.000 0.549 610 A N 0.672 123.485 122.820 -0.010 0.000 2.292 610 A HA 0.754 5.074 4.320 -0.000 0.000 0.319 610 A C -2.166 175.408 177.584 -0.016 0.000 1.206 610 A CA -1.436 50.592 52.037 -0.014 0.000 0.835 610 A CB 1.122 20.110 19.000 -0.018 0.000 1.164 610 A HN 0.106 nan 8.150 nan 0.000 0.505 611 P HA 0.202 nan 4.420 nan 0.000 0.264 611 P C -0.923 176.363 177.300 -0.023 0.000 1.193 611 P CA 0.276 63.365 63.100 -0.017 0.000 0.763 611 P CB 0.392 32.084 31.700 -0.014 0.000 0.810 612 L N 5.887 127.091 121.223 -0.031 0.000 2.406 612 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 612 L C -1.351 175.489 176.870 -0.051 0.000 0.982 612 L CA -0.475 54.340 54.840 -0.042 0.000 0.843 612 L CB 1.669 43.695 42.059 -0.055 0.000 1.225 612 L HN 0.008 nan 8.230 nan 0.000 0.412 613 V N 6.632 126.521 119.914 -0.042 0.000 2.350 613 V HA 0.510 4.630 4.120 -0.000 0.000 0.276 613 V C 0.059 176.118 176.094 -0.059 0.000 1.028 613 V CA -0.319 61.956 62.300 -0.043 0.000 0.860 613 V CB 1.366 33.177 31.823 -0.020 0.000 0.990 613 V HN 0.653 nan 8.190 nan 0.000 0.453 614 L N 5.020 126.184 121.223 -0.098 0.000 2.333 614 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 614 L C -0.054 176.744 176.870 -0.120 0.000 1.010 614 L CA -0.796 53.963 54.840 -0.134 0.000 0.818 614 L CB 2.033 43.946 42.059 -0.243 0.000 1.306 614 L HN 0.432 nan 8.230 nan 0.000 0.430 615 K N 1.954 122.298 120.400 -0.093 0.000 2.293 615 K HA 0.539 4.859 4.320 -0.000 0.000 0.267 615 K C -1.139 175.400 176.600 -0.101 0.000 1.010 615 K CA -0.528 55.730 56.287 -0.048 0.000 0.875 615 K CB 1.871 34.380 32.500 0.015 0.000 1.106 615 K HN 0.257 nan 8.250 nan 0.000 0.450 616 V N 1.300 121.146 119.914 -0.113 0.000 2.612 616 V HA 0.715 4.835 4.120 -0.000 0.000 0.301 616 V C 0.521 176.645 176.094 0.048 0.000 1.046 616 V CA -0.872 61.333 62.300 -0.159 0.000 0.946 616 V CB 1.741 33.277 31.823 -0.478 0.000 1.003 616 V HN 0.920 nan 8.190 nan 0.000 0.459 617 G N 1.848 110.708 108.800 0.099 0.000 2.696 617 G HA2 0.585 4.545 3.960 -0.000 0.000 0.295 617 G HA3 0.585 4.545 3.960 -0.000 0.000 0.295 617 G C -1.332 173.711 174.900 0.239 0.000 1.398 617 G CA -0.896 44.299 45.100 0.158 0.000 0.920 617 G HN 0.591 nan 8.290 nan 0.000 0.492 618 K N -0.032 120.488 120.400 0.200 0.000 2.202 618 K HA 0.674 4.994 4.320 -0.000 0.000 0.264 618 K C -0.428 176.224 176.600 0.086 0.000 1.010 618 K CA -0.017 56.366 56.287 0.159 0.000 0.940 618 K CB 1.129 33.700 32.500 0.119 0.000 0.983 618 K HN 0.357 nan 8.250 nan 0.000 0.475 619 I N 0.208 120.796 120.570 0.030 0.000 2.918 619 I HA 0.048 4.218 4.170 -0.000 0.000 0.301 619 I C 0.067 176.188 176.117 0.006 0.000 1.312 619 I CA -0.721 60.585 61.300 0.011 0.000 1.007 619 I CB 2.178 40.156 38.000 -0.036 0.000 1.281 619 I HN 0.607 nan 8.210 nan 0.000 0.440 624 G N -0.232 108.483 108.800 -0.142 0.000 2.439 624 G HA2 0.508 4.468 3.960 -0.000 0.000 0.186 624 G HA3 0.508 4.468 3.960 -0.000 0.000 0.186 624 G C -1.111 173.477 174.900 -0.520 0.000 1.260 624 G CA 0.105 44.930 45.100 -0.458 0.000 1.020 624 G HN 0.827 nan 8.290 nan 0.000 0.470 625 F N -0.595 119.307 119.950 -0.081 0.000 2.691 625 F HA 0.868 5.395 4.527 0.000 0.000 0.334 625 F C 0.204 175.931 175.800 -0.122 0.000 1.107 625 F CA -1.501 56.450 58.000 -0.081 0.000 0.991 625 F CB 1.304 40.262 39.000 -0.070 0.000 1.400 625 F HN 0.563 nan 8.300 nan 0.000 0.503 626 R N 1.299 121.900 120.500 0.168 0.000 2.207 626 R HA 0.685 5.025 4.340 -0.000 0.000 0.334 626 R C -1.784 174.520 176.300 0.007 0.000 1.013 626 R CA -0.333 55.794 56.100 0.046 0.000 0.858 626 R CB 0.408 30.728 30.300 0.033 0.000 1.094 626 R HN 0.644 nan 8.270 nan 0.000 0.457 627 I N 3.604 124.157 120.570 -0.029 0.000 2.562 627 I HA 0.445 4.615 4.170 -0.000 0.000 0.301 627 I C -0.309 175.784 176.117 -0.042 0.000 1.003 627 I CA -0.662 60.585 61.300 -0.088 0.000 1.127 627 I CB 2.020 39.940 38.000 -0.133 0.000 1.304 627 I HN 0.564 nan 8.210 nan 0.000 0.446 628 R N 3.136 123.612 120.500 -0.040 0.000 2.500 628 R HA 0.589 4.929 4.340 -0.000 0.000 0.299 628 R C -0.274 176.029 176.300 0.005 0.000 1.038 628 R CA -0.295 55.810 56.100 0.009 0.000 0.903 628 R CB 1.743 32.069 30.300 0.044 0.000 1.177 628 R HN 0.729 nan 8.270 nan 0.000 0.455 629 T N 0.916 115.480 114.554 0.017 0.000 3.556 629 T HA 0.227 4.577 4.350 -0.000 0.000 0.204 629 T C 0.854 175.579 174.700 0.042 0.000 0.896 629 T CA -0.100 62.007 62.100 0.011 0.000 1.380 629 T CB -0.002 68.862 68.868 -0.007 0.000 1.584 629 T HN 0.205 nan 8.240 nan 0.000 0.411 630 R N 0.788 121.320 120.500 0.054 0.000 0.889 630 R HA 0.508 4.848 4.340 -0.000 0.000 0.066 630 R C 2.292 178.663 176.300 0.117 0.000 0.815 630 R CA 0.602 56.744 56.100 0.071 0.000 2.116 630 R CB -1.036 29.305 30.300 0.069 0.000 0.734 630 R HN 0.450 nan 8.270 nan 0.000 0.766 631 G N 0.202 109.099 108.800 0.163 0.000 2.708 631 G HA2 0.052 4.012 3.960 -0.000 0.000 0.210 631 G HA3 0.052 4.012 3.960 -0.000 0.000 0.210 631 G C 0.232 175.295 174.900 0.272 0.000 1.141 631 G CA 0.482 45.757 45.100 0.292 0.000 0.788 631 G HN 0.586 nan 8.290 nan 0.000 0.531 632 A N 0.122 123.041 122.820 0.165 0.000 2.466 632 A HA 0.455 4.775 4.320 -0.000 0.000 0.238 632 A C 0.184 177.833 177.584 0.107 0.000 1.074 632 A CA 0.270 52.375 52.037 0.115 0.000 0.774 632 A CB 0.383 19.424 19.000 0.069 0.000 1.015 632 A HN 0.230 nan 8.150 nan 0.000 0.498 633 D N 0.595 121.035 120.400 0.068 0.000 2.484 633 D HA 0.294 4.934 4.640 -0.000 0.000 0.223 633 D C -1.264 175.039 176.300 0.006 0.000 1.350 633 D CA -0.204 53.819 54.000 0.038 0.000 0.940 633 D CB -0.295 40.529 40.800 0.041 0.000 1.525 633 D HN 0.714 nan 8.370 nan 0.000 0.504 634 L N -0.836 120.389 121.223 0.003 0.000 2.424 634 L HA 0.681 5.021 4.340 -0.000 0.000 0.258 634 L C -0.500 176.362 176.870 -0.014 0.000 0.995 634 L CA -1.103 53.737 54.840 -0.001 0.000 0.821 634 L CB 2.075 44.145 42.059 0.019 0.000 1.383 634 L HN -0.163 nan 8.230 nan 0.000 0.410 635 K N 1.880 122.262 120.400 -0.030 0.000 2.349 635 K HA 0.390 4.710 4.320 -0.000 0.000 0.289 635 K C -0.865 175.659 176.600 -0.127 0.000 1.064 635 K CA -0.392 55.830 56.287 -0.108 0.000 0.947 635 K CB 1.460 33.875 32.500 -0.142 0.000 1.007 635 K HN 0.404 nan 8.250 nan 0.000 0.478 636 V N 5.110 124.960 119.914 -0.106 0.000 2.333 636 V HA 0.077 4.197 4.120 -0.000 0.000 0.274 636 V C 0.036 176.062 176.094 -0.113 0.000 1.028 636 V CA -0.790 61.497 62.300 -0.022 0.000 0.851 636 V CB 0.465 32.336 31.823 0.080 0.000 1.000 636 V HN 0.671 nan 8.190 nan 0.000 0.456 637 H N 3.546 122.645 119.070 0.048 0.000 2.562 637 H HA 0.417 4.973 4.556 0.000 0.000 0.314 637 H C -0.601 174.702 175.328 -0.042 0.000 1.079 637 H CA -0.228 55.816 56.048 -0.007 0.000 1.349 637 H CB 2.061 31.827 29.762 0.007 0.000 1.432 637 H HN 0.398 nan 8.280 nan 0.000 0.479 638 V N 6.301 126.170 119.914 -0.074 0.000 2.284 638 V HA 0.315 4.435 4.120 -0.000 0.000 0.274 638 V C 0.446 176.413 176.094 -0.213 0.000 1.023 638 V CA -0.467 61.697 62.300 -0.227 0.000 0.808 638 V CB 0.538 32.026 31.823 -0.559 0.000 1.035 638 V HN 0.648 nan 8.190 nan 0.000 0.445 639 R N 1.606 122.156 120.500 0.083 0.000 2.923 639 R HA 0.745 5.085 4.340 -0.000 0.000 0.252 639 R C 0.275 176.723 176.300 0.246 0.000 1.130 639 R CA -0.641 55.563 56.100 0.174 0.000 1.043 639 R CB 1.953 32.297 30.300 0.075 0.000 1.205 639 R HN 0.693 nan 8.270 nan 0.000 0.495 640 T N -1.777 112.808 114.554 0.052 0.000 2.874 640 T HA 0.234 4.584 4.350 -0.000 0.000 0.281 640 T C -1.687 172.934 174.700 -0.130 0.000 0.994 640 T CA -1.716 60.240 62.100 -0.239 0.000 1.015 640 T CB 1.278 69.923 68.868 -0.372 0.000 1.028 640 T HN 0.293 nan 8.240 nan 0.000 0.523 641 P HA -0.214 nan 4.420 nan 0.000 0.216 641 P C 1.448 178.702 177.300 -0.077 0.000 1.157 641 P CA 1.290 64.331 63.100 -0.100 0.000 0.880 641 P CB 0.121 31.753 31.700 -0.114 0.000 0.791 642 R N -0.164 120.283 120.500 -0.088 0.000 2.115 642 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 642 R C 2.591 178.862 176.300 -0.048 0.000 1.100 642 R CA 1.031 57.093 56.100 -0.062 0.000 0.980 642 R CB -0.301 29.962 30.300 -0.061 0.000 0.875 642 R HN 0.154 nan 8.270 nan 0.000 0.445 643 Q N -0.279 119.492 119.800 -0.048 0.000 2.050 643 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 643 Q C 2.012 177.995 176.000 -0.029 0.000 0.980 643 Q CA 2.019 57.806 55.803 -0.026 0.000 0.840 643 Q CB -0.077 28.660 28.738 -0.003 0.000 0.898 643 Q HN 0.417 nan 8.270 nan 0.000 0.424 644 A N 0.829 123.632 122.820 -0.028 0.000 1.858 644 A HA -0.270 4.051 4.320 -0.000 0.000 0.216 644 A C 1.900 179.462 177.584 -0.036 0.000 1.190 644 A CA 1.706 53.726 52.037 -0.029 0.000 0.617 644 A CB -0.784 18.209 19.000 -0.012 0.000 0.827 644 A HN 0.537 nan 8.150 nan 0.000 0.443 645 E N -0.138 120.040 120.200 -0.036 0.000 2.114 645 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 645 E C 1.888 178.468 176.600 -0.033 0.000 1.008 645 E CA 1.578 57.958 56.400 -0.034 0.000 0.810 645 E CB -0.227 29.452 29.700 -0.036 0.000 0.739 645 E HN 0.638 nan 8.360 nan 0.000 0.456 646 L N -0.059 121.143 121.223 -0.034 0.000 2.095 646 L HA 0.005 4.345 4.340 -0.000 0.000 0.204 646 L C 2.693 179.541 176.870 -0.037 0.000 1.080 646 L CA 0.679 55.500 54.840 -0.032 0.000 0.759 646 L CB -0.452 41.590 42.059 -0.028 0.000 0.914 646 L HN 0.196 nan 8.230 nan 0.000 0.439 647 A N 0.061 122.853 122.820 -0.046 0.000 2.076 647 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 647 A C 2.349 179.897 177.584 -0.061 0.000 1.160 647 A CA 1.431 53.430 52.037 -0.064 0.000 0.653 647 A CB -0.590 18.352 19.000 -0.096 0.000 0.801 647 A HN 0.307 nan 8.150 nan 0.000 0.455 648 R N -0.812 119.658 120.500 -0.049 0.000 2.237 648 R HA 0.079 4.419 4.340 -0.000 0.000 0.219 648 R C 1.357 177.637 176.300 -0.034 0.000 1.080 648 R CA 0.740 56.816 56.100 -0.041 0.000 0.995 648 R CB -0.236 30.044 30.300 -0.035 0.000 0.875 648 R HN 0.567 nan 8.270 nan 0.000 0.462 649 L N 0.152 121.356 121.223 -0.032 0.000 2.509 649 L HA 0.095 4.435 4.340 -0.000 0.000 0.222 649 L C 0.364 177.219 176.870 -0.025 0.000 1.123 649 L CA -0.152 54.672 54.840 -0.026 0.000 0.856 649 L CB 0.014 42.059 42.059 -0.023 0.000 0.985 649 L HN 0.105 nan 8.230 nan 0.000 0.456 650 M N 1.243 120.825 119.600 -0.031 0.000 2.219 650 M HA 0.219 4.699 4.480 -0.000 0.000 0.353 650 M C -1.900 174.385 176.300 -0.025 0.000 1.304 650 M CA -1.798 53.484 55.300 -0.029 0.000 1.115 650 M CB -0.560 32.016 32.600 -0.039 0.000 1.664 650 M HN -0.220 nan 8.290 nan 0.000 0.459 651 P HA 0.031 nan 4.420 nan 0.000 0.268 651 P C -0.330 176.961 177.300 -0.015 0.000 1.208 651 P CA -0.130 62.961 63.100 -0.015 0.000 0.777 651 P CB 0.526 32.219 31.700 -0.012 0.000 0.875 652 E N 2.476 122.669 120.200 -0.012 0.000 2.089 652 E HA 0.043 4.393 4.350 -0.000 0.000 0.284 652 E C -0.013 176.583 176.600 -0.007 0.000 1.023 652 E CA -0.814 55.580 56.400 -0.010 0.000 0.819 652 E CB 0.565 30.260 29.700 -0.008 0.000 1.076 652 E HN 0.264 nan 8.360 nan 0.000 0.396 653 K N 4.647 125.044 120.400 -0.005 0.000 2.484 653 K HA 0.031 4.351 4.320 -0.000 0.000 0.280 653 K C -0.594 176.004 176.600 -0.004 0.000 1.013 653 K CA 0.250 56.535 56.287 -0.003 0.000 1.029 653 K CB 0.317 32.817 32.500 0.000 0.000 0.902 653 K HN 0.440 nan 8.250 nan 0.000 0.481 654 L N 4.988 126.209 121.223 -0.005 0.000 2.325 654 L HA 0.308 4.649 4.340 -0.000 0.000 0.281 654 L C -1.577 175.289 176.870 -0.007 0.000 1.004 654 L CA -2.195 52.641 54.840 -0.006 0.000 0.823 654 L CB 1.751 43.806 42.059 -0.006 0.000 1.236 654 L HN 0.723 nan 8.230 nan 0.000 0.415 655 P HA 0.062 nan 4.420 nan 0.000 0.271 655 P C -2.497 174.797 177.300 -0.011 0.000 1.212 655 P CA -0.630 62.463 63.100 -0.011 0.000 0.788 655 P CB -0.444 31.247 31.700 -0.016 0.000 0.865 656 P HA 0.206 nan 4.420 nan 0.000 0.289 656 P C -0.555 176.737 177.300 -0.014 0.000 1.299 656 P CA -0.167 62.927 63.100 -0.011 0.000 0.766 656 P CB 0.707 32.401 31.700 -0.010 0.000 1.226 657 D N -0.707 119.686 120.400 -0.012 0.000 2.277 657 D HA 0.371 5.011 4.640 -0.000 0.000 0.250 657 D C -0.272 176.018 176.300 -0.017 0.000 1.032 657 D CA 0.171 54.163 54.000 -0.013 0.000 0.947 657 D CB 1.183 41.979 40.800 -0.007 0.000 1.159 657 D HN 0.211 nan 8.370 nan 0.000 0.460 658 T N 0.233 114.774 114.554 -0.023 0.000 2.841 658 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 658 T C 0.105 174.793 174.700 -0.020 0.000 1.000 658 T CA -0.735 61.346 62.100 -0.032 0.000 0.977 658 T CB 1.311 70.142 68.868 -0.061 0.000 0.979 658 T HN 0.378 nan 8.240 nan 0.000 0.446 659 S N 2.294 117.989 115.700 -0.009 0.000 2.601 659 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 659 S C 0.567 175.183 174.600 0.026 0.000 1.305 659 S CA -0.682 57.528 58.200 0.016 0.000 1.022 659 S CB 0.911 64.128 63.200 0.028 0.000 0.940 659 S HN 0.653 nan 8.310 nan 0.000 0.525 660 K N 0.341 120.784 120.400 0.071 0.000 2.437 660 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 660 K C -0.540 176.231 176.600 0.284 0.000 1.024 660 K CA 0.082 56.462 56.287 0.156 0.000 1.148 660 K CB -0.103 32.491 32.500 0.157 0.000 0.860 660 K HN 0.529 nan 8.250 nan 0.000 0.515 661 M N 1.583 121.291 119.600 0.182 0.000 2.125 661 M HA 0.199 4.679 4.480 -0.000 0.000 0.321 661 M C -1.267 175.129 176.300 0.161 0.000 0.983 661 M CA -0.933 54.469 55.300 0.170 0.000 0.934 661 M CB 1.414 34.068 32.600 0.090 0.000 1.542 661 M HN -0.108 nan 8.290 nan 0.000 0.424 662 L N 6.582 127.934 121.223 0.215 0.000 2.385 662 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 662 L C -1.308 175.619 176.870 0.094 0.000 1.125 662 L CA 0.315 55.256 54.840 0.168 0.000 0.890 662 L CB -0.319 41.885 42.059 0.242 0.000 1.251 662 L HN 0.629 nan 8.230 nan 0.000 0.445 663 L N 4.347 125.610 121.223 0.067 0.000 2.395 663 L HA 0.284 4.624 4.340 -0.000 0.000 0.269 663 L C 0.368 177.262 176.870 0.040 0.000 1.133 663 L CA -0.579 54.288 54.840 0.045 0.000 0.812 663 L CB 1.005 43.085 42.059 0.036 0.000 1.125 663 L HN 0.615 nan 8.230 nan 0.000 0.452 664 C N 5.493 124.812 119.300 0.032 0.000 2.442 664 C HA 0.280 4.740 4.460 -0.000 0.000 0.362 664 C C -0.595 174.409 174.990 0.024 0.000 1.242 664 C CA -1.168 57.866 59.018 0.028 0.000 1.741 664 C CB -0.109 27.645 27.740 0.023 0.000 2.378 664 C HN 0.665 nan 8.230 nan 0.000 0.549 665 P HA 0.044 nan 4.420 nan 0.000 0.239 665 P C 0.119 177.429 177.300 0.017 0.000 1.188 665 P CA 0.858 63.970 63.100 0.019 0.000 0.794 665 P CB 0.048 31.759 31.700 0.019 0.000 0.937 666 M N -1.299 118.311 119.600 0.018 0.000 2.190 666 M HA 0.574 5.054 4.480 -0.000 0.000 0.312 666 M C -3.099 173.210 176.300 0.015 0.000 0.990 666 M CA -2.696 52.613 55.300 0.016 0.000 0.927 666 M CB 1.976 34.586 32.600 0.017 0.000 1.571 666 M HN -0.381 nan 8.290 nan 0.000 0.427 667 P HA 0.219 nan 4.420 nan 0.000 0.262 667 P C -0.118 177.190 177.300 0.013 0.000 1.455 667 P CA 0.505 63.612 63.100 0.013 0.000 1.217 667 P CB -0.062 31.645 31.700 0.011 0.000 1.625 668 G N 1.782 110.590 108.800 0.014 0.000 3.243 668 G HA2 0.628 4.588 3.960 -0.000 0.000 0.248 668 G HA3 0.628 4.588 3.960 -0.000 0.000 0.248 668 G C -1.612 173.296 174.900 0.013 0.000 1.267 668 G CA -0.651 44.457 45.100 0.014 0.000 0.906 668 G HN 0.451 nan 8.290 nan 0.000 0.592 669 L N 0.228 121.459 121.223 0.014 0.000 2.322 669 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 669 L C -0.493 176.386 176.870 0.015 0.000 1.014 669 L CA -0.943 53.905 54.840 0.013 0.000 0.815 669 L CB 1.434 43.500 42.059 0.012 0.000 1.247 669 L HN 0.378 nan 8.230 nan 0.000 0.421 670 I N 5.799 126.377 120.570 0.014 0.000 2.436 670 I HA 0.014 4.184 4.170 -0.000 0.000 0.289 670 I C 0.888 177.014 176.117 0.016 0.000 1.083 670 I CA -0.112 61.197 61.300 0.015 0.000 1.372 670 I CB 1.417 39.425 38.000 0.013 0.000 1.408 670 I HN 0.607 nan 8.210 nan 0.000 0.516 671 V N 6.190 126.115 119.914 0.019 0.000 2.535 671 V HA -0.036 4.084 4.120 -0.000 0.000 0.246 671 V C 0.575 176.681 176.094 0.020 0.000 1.045 671 V CA 1.281 63.593 62.300 0.020 0.000 1.058 671 V CB -0.350 31.488 31.823 0.024 0.000 0.689 671 V HN 0.897 nan 8.190 nan 0.000 0.461 672 K N -0.805 119.607 120.400 0.021 0.000 2.589 672 K HA 0.490 4.810 4.320 -0.000 0.000 0.265 672 K C -2.081 174.530 176.600 0.018 0.000 0.935 672 K CA -0.668 55.630 56.287 0.019 0.000 0.850 672 K CB 2.179 34.692 32.500 0.022 0.000 1.372 672 K HN -0.178 nan 8.250 nan 0.000 0.420 673 V N 2.876 122.798 119.914 0.013 0.000 2.448 673 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 673 V C -0.268 175.832 176.094 0.009 0.000 1.025 673 V CA -0.512 61.795 62.300 0.012 0.000 0.859 673 V CB 1.489 33.314 31.823 0.003 0.000 0.988 673 V HN 0.988 nan 8.190 nan 0.000 0.431 674 D N 2.947 123.356 120.400 0.015 0.000 2.559 674 D HA 0.200 4.840 4.640 -0.000 0.000 0.234 674 D C -0.242 176.066 176.300 0.013 0.000 1.226 674 D CA 0.061 54.068 54.000 0.011 0.000 0.830 674 D CB 1.450 42.260 40.800 0.016 0.000 1.028 674 D HN 0.307 nan 8.370 nan 0.000 0.492 675 V N 0.610 120.531 119.914 0.011 0.000 2.709 675 V HA 0.259 4.379 4.120 -0.000 0.000 0.308 675 V C -0.153 175.934 176.094 -0.012 0.000 1.062 675 V CA -0.875 61.432 62.300 0.011 0.000 0.901 675 V CB 2.750 34.592 31.823 0.032 0.000 1.003 675 V HN 0.015 nan 8.190 nan 0.000 0.425 676 E N 1.637 121.829 120.200 -0.014 0.000 2.232 676 E HA 0.571 4.921 4.350 -0.000 0.000 0.265 676 E C -0.935 175.640 176.600 -0.040 0.000 1.001 676 E CA -0.881 55.504 56.400 -0.025 0.000 0.870 676 E CB 2.284 31.974 29.700 -0.018 0.000 1.175 676 E HN 0.493 nan 8.360 nan 0.000 0.407 677 V N 0.955 120.840 119.914 -0.048 0.000 2.763 677 V HA 0.193 4.313 4.120 -0.000 0.000 0.306 677 V C 1.331 177.400 176.094 -0.042 0.000 1.059 677 V CA 0.792 63.055 62.300 -0.062 0.000 1.138 677 V CB 0.168 31.958 31.823 -0.054 0.000 0.940 677 V HN 1.063 nan 8.190 nan 0.000 0.489 678 G N 2.391 111.165 108.800 -0.044 0.000 2.168 678 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 678 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 678 G C 0.192 175.091 174.900 -0.002 0.000 0.997 678 G CA 0.682 45.771 45.100 -0.019 0.000 0.708 678 G HN 0.922 nan 8.290 nan 0.000 0.520 679 Q N -0.043 119.757 119.800 -0.001 0.000 2.260 679 Q HA 0.554 4.894 4.340 -0.000 0.000 0.242 679 Q C -0.001 176.029 176.000 0.051 0.000 0.932 679 Q CA -0.561 55.254 55.803 0.019 0.000 0.891 679 Q CB 0.664 29.413 28.738 0.017 0.000 1.222 679 Q HN 0.448 nan 8.270 nan 0.000 0.453 680 E N 1.787 122.019 120.200 0.054 0.000 2.175 680 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 680 E C -1.342 175.308 176.600 0.082 0.000 0.969 680 E CA -0.782 55.663 56.400 0.074 0.000 0.796 680 E CB 1.400 31.131 29.700 0.051 0.000 1.104 680 E HN 0.456 nan 8.360 nan 0.000 0.395 681 V N 1.466 121.445 119.914 0.109 0.000 2.628 681 V HA 0.472 4.592 4.120 -0.000 0.000 0.306 681 V C -0.421 175.698 176.094 0.041 0.000 1.045 681 V CA -1.118 61.236 62.300 0.090 0.000 0.905 681 V CB 1.687 33.599 31.823 0.148 0.000 0.997 681 V HN 0.602 nan 8.190 nan 0.000 0.436 682 Q N 1.647 121.465 119.800 0.029 0.000 2.306 682 Q HA 0.282 4.622 4.340 -0.000 0.000 0.241 682 Q C 0.141 176.135 176.000 -0.010 0.000 0.948 682 Q CA -0.240 55.571 55.803 0.013 0.000 0.886 682 Q CB 1.305 30.055 28.738 0.020 0.000 1.227 682 Q HN 0.960 nan 8.270 nan 0.000 0.457 683 E N 0.433 120.621 120.200 -0.021 0.000 2.491 683 E HA 0.062 4.412 4.350 -0.000 0.000 0.250 683 E C 0.202 176.787 176.600 -0.025 0.000 1.061 683 E CA 0.907 57.283 56.400 -0.039 0.000 0.942 683 E CB -0.205 29.473 29.700 -0.037 0.000 0.957 683 E HN 0.830 nan 8.360 nan 0.000 0.480 684 G N 3.922 112.704 108.800 -0.030 0.000 2.144 684 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 684 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 684 G C 0.206 175.109 174.900 0.005 0.000 0.988 684 G CA 0.270 45.362 45.100 -0.012 0.000 0.659 684 G HN 0.593 nan 8.290 nan 0.000 0.522 685 Q N 0.524 120.330 119.800 0.009 0.000 2.314 685 Q HA 0.614 4.954 4.340 -0.000 0.000 0.258 685 Q C 0.851 176.874 176.000 0.039 0.000 0.954 685 Q CA 0.104 55.923 55.803 0.027 0.000 0.890 685 Q CB 0.790 29.549 28.738 0.035 0.000 1.210 685 Q HN 0.948 nan 8.270 nan 0.000 0.410 686 A N 4.988 127.833 122.820 0.041 0.000 2.545 686 A HA 0.056 4.376 4.320 -0.000 0.000 0.253 686 A C 0.436 178.054 177.584 0.058 0.000 1.074 686 A CA 0.224 52.288 52.037 0.046 0.000 0.760 686 A CB 0.014 19.040 19.000 0.043 0.000 1.005 686 A HN 0.946 nan 8.150 nan 0.000 0.506 687 L N 2.247 123.511 121.223 0.069 0.000 2.296 687 L HA 0.114 4.454 4.340 -0.000 0.000 0.193 687 L C 1.168 178.074 176.870 0.060 0.000 1.123 687 L CA 0.881 55.773 54.840 0.086 0.000 0.805 687 L CB -0.652 41.487 42.059 0.133 0.000 1.004 687 L HN 0.951 nan 8.230 nan 0.000 0.478 688 C N -2.705 116.628 119.300 0.054 0.000 3.327 688 C HA 0.806 5.266 4.460 -0.000 0.000 0.366 688 C C -0.200 174.813 174.990 0.038 0.000 2.438 688 C CA -0.624 58.418 59.018 0.040 0.000 1.438 688 C CB 1.691 29.453 27.740 0.036 0.000 2.876 688 C HN 0.292 nan 8.230 nan 0.000 0.483 689 T N 1.174 115.748 114.554 0.033 0.000 3.548 689 T HA 0.447 4.797 4.350 -0.000 0.000 0.329 689 T C -0.897 173.820 174.700 0.028 0.000 0.960 689 T CA 0.047 62.166 62.100 0.032 0.000 1.041 689 T CB 0.417 69.305 68.868 0.034 0.000 1.065 689 T HN 0.583 nan 8.240 nan 0.000 0.459 690 I N 2.253 122.839 120.570 0.027 0.000 2.385 690 I HA 0.391 4.561 4.170 -0.000 0.000 0.294 690 I C 0.609 176.739 176.117 0.022 0.000 0.988 690 I CA -0.752 60.562 61.300 0.023 0.000 1.265 690 I CB 1.436 39.449 38.000 0.023 0.000 1.388 690 I HN 0.528 nan 8.210 nan 0.000 0.480 691 E N 4.475 124.687 120.200 0.020 0.000 2.130 691 E HA 0.422 4.772 4.350 -0.000 0.000 0.284 691 E C 0.236 176.846 176.600 0.017 0.000 1.018 691 E CA -0.177 56.234 56.400 0.019 0.000 0.817 691 E CB 1.328 31.040 29.700 0.019 0.000 1.078 691 E HN 0.765 nan 8.360 nan 0.000 0.396 692 A N 4.860 127.691 122.820 0.017 0.000 1.909 692 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 692 A C 0.886 178.479 177.584 0.014 0.000 1.392 692 A CA 0.693 52.739 52.037 0.016 0.000 0.599 692 A CB 0.201 19.210 19.000 0.016 0.000 1.029 692 A HN 0.708 nan 8.150 nan 0.000 0.480 693 M N -0.245 119.363 119.600 0.014 0.000 2.952 693 M HA 0.264 4.744 4.480 -0.000 0.000 0.259 693 M C -0.861 175.446 176.300 0.013 0.000 1.306 693 M CA -0.262 55.045 55.300 0.012 0.000 0.626 693 M CB 1.148 33.755 32.600 0.011 0.000 1.423 693 M HN 0.295 nan 8.290 nan 0.000 0.459 694 K N -0.546 119.862 120.400 0.014 0.000 3.251 694 K HA -0.128 4.192 4.320 -0.000 0.000 0.282 694 K C -0.835 175.774 176.600 0.016 0.000 1.201 694 K CA 0.710 57.005 56.287 0.014 0.000 0.827 694 K CB -1.530 30.978 32.500 0.012 0.000 1.286 694 K HN 0.610 nan 8.250 nan 0.000 0.503 695 M N 0.460 120.071 119.600 0.017 0.000 2.324 695 M HA 0.312 4.792 4.480 -0.000 0.000 0.288 695 M C -1.076 175.237 176.300 0.021 0.000 1.097 695 M CA -0.295 55.017 55.300 0.019 0.000 0.928 695 M CB 1.833 34.443 32.600 0.018 0.000 1.648 695 M HN 0.129 nan 8.290 nan 0.000 0.460 696 E N 2.286 122.500 120.200 0.024 0.000 2.249 696 E HA 0.423 4.773 4.350 -0.000 0.000 0.280 696 E C -1.103 175.514 176.600 0.028 0.000 1.016 696 E CA -0.317 56.099 56.400 0.027 0.000 0.830 696 E CB 0.891 30.610 29.700 0.031 0.000 1.081 696 E HN 0.598 nan 8.360 nan 0.000 0.395 697 N N 2.408 121.124 118.700 0.027 0.000 2.399 697 N HA 0.340 5.080 4.740 -0.000 0.000 0.280 697 N C -1.056 174.473 175.510 0.031 0.000 1.008 697 N CA -0.429 52.638 53.050 0.028 0.000 0.894 697 N CB 1.430 39.932 38.487 0.025 0.000 1.273 697 N HN 0.305 nan 8.380 nan 0.000 0.486 698 I N 2.774 123.364 120.570 0.033 0.000 2.312 698 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 698 I C -0.296 175.841 176.117 0.035 0.000 1.031 698 I CA -0.501 60.820 61.300 0.036 0.000 1.293 698 I CB 0.547 38.570 38.000 0.038 0.000 1.403 698 I HN 0.293 nan 8.210 nan 0.000 0.484 699 L N 7.883 129.129 121.223 0.039 0.000 2.334 699 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 699 L C 0.020 176.917 176.870 0.045 0.000 1.075 699 L CA -0.481 54.383 54.840 0.041 0.000 0.804 699 L CB 0.860 42.947 42.059 0.047 0.000 1.174 699 L HN 0.624 nan 8.230 nan 0.000 0.438 700 R N 2.358 122.880 120.500 0.036 0.000 2.698 700 R HA 0.741 5.081 4.340 -0.000 0.000 0.275 700 R C -0.944 175.359 176.300 0.005 0.000 1.001 700 R CA -1.051 55.068 56.100 0.031 0.000 0.896 700 R CB 1.341 31.654 30.300 0.022 0.000 1.218 700 R HN 0.563 nan 8.270 nan 0.000 0.462 701 A N 1.372 124.188 122.820 -0.007 0.000 2.603 701 A HA -0.094 4.226 4.320 -0.000 0.000 0.235 701 A C 0.916 178.428 177.584 -0.119 0.000 1.035 701 A CA 0.331 52.305 52.037 -0.105 0.000 0.755 701 A CB 0.080 19.016 19.000 -0.107 0.000 0.954 701 A HN 1.003 nan 8.150 nan 0.000 0.511 702 E N 1.373 121.465 120.200 -0.180 0.000 2.051 702 E HA -0.044 4.306 4.350 -0.000 0.000 0.189 702 E C 0.488 177.015 176.600 -0.121 0.000 0.979 702 E CA 1.668 57.991 56.400 -0.129 0.000 0.803 702 E CB 0.021 29.641 29.700 -0.133 0.000 0.761 702 E HN 0.770 nan 8.360 nan 0.000 0.451 703 K N -0.572 119.726 120.400 -0.169 0.000 2.512 703 K HA 0.405 4.725 4.320 -0.000 0.000 0.263 703 K C -1.147 175.367 176.600 -0.143 0.000 0.966 703 K CA -1.048 55.164 56.287 -0.125 0.000 0.851 703 K CB 1.530 33.967 32.500 -0.106 0.000 1.395 703 K HN -0.253 nan 8.250 nan 0.000 0.440 704 K N 0.524 120.875 120.400 -0.082 0.000 2.485 704 K HA 0.349 4.669 4.320 -0.000 0.000 0.277 704 K C 0.244 176.808 176.600 -0.060 0.000 0.990 704 K CA 0.387 56.641 56.287 -0.054 0.000 0.994 704 K CB 0.446 32.937 32.500 -0.016 0.000 0.906 704 K HN 0.842 nan 8.250 nan 0.000 0.488 705 G N 0.180 108.966 108.800 -0.024 0.000 2.428 705 G HA2 0.414 4.374 3.960 -0.000 0.000 0.304 705 G HA3 0.414 4.374 3.960 -0.000 0.000 0.304 705 G C -1.789 173.213 174.900 0.169 0.000 1.303 705 G CA -0.799 44.324 45.100 0.038 0.000 0.825 705 G HN 0.355 nan 8.290 nan 0.000 0.484 706 V N 0.417 120.485 119.914 0.256 0.000 2.487 706 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 706 V C 0.363 176.587 176.094 0.217 0.000 1.028 706 V CA -0.743 61.690 62.300 0.221 0.000 0.860 706 V CB 1.625 33.512 31.823 0.106 0.000 0.991 706 V HN 0.705 nan 8.190 nan 0.000 0.427 707 V N 4.942 124.886 119.914 0.049 0.000 2.475 707 V HA 0.090 4.210 4.120 -0.000 0.000 0.292 707 V C 1.322 177.300 176.094 -0.194 0.000 1.003 707 V CA 1.142 63.267 62.300 -0.291 0.000 1.120 707 V CB 0.250 31.930 31.823 -0.239 0.000 0.937 707 V HN 1.120 nan 8.190 nan 0.000 0.476 708 A N 6.035 128.711 122.820 -0.240 0.000 1.843 708 A HA 0.154 4.474 4.320 -0.000 0.000 0.213 708 A C 0.881 178.385 177.584 -0.133 0.000 1.239 708 A CA 1.183 53.146 52.037 -0.123 0.000 0.606 708 A CB 0.100 19.050 19.000 -0.083 0.000 0.903 708 A HN 0.859 nan 8.150 nan 0.000 0.455 709 K N -1.391 118.907 120.400 -0.171 0.000 2.512 709 K HA 0.743 5.063 4.320 -0.000 0.000 0.263 709 K C -1.574 174.933 176.600 -0.156 0.000 0.966 709 K CA -0.683 55.526 56.287 -0.131 0.000 0.851 709 K CB 1.572 34.023 32.500 -0.081 0.000 1.395 709 K HN 0.195 nan 8.250 nan 0.000 0.440 710 I N 1.592 122.095 120.570 -0.111 0.000 2.648 710 I HA 0.330 4.500 4.170 -0.000 0.000 0.304 710 I C -0.597 175.485 176.117 -0.059 0.000 1.009 710 I CA -1.170 60.073 61.300 -0.094 0.000 1.114 710 I CB 1.912 39.866 38.000 -0.077 0.000 1.293 710 I HN 0.810 nan 8.210 nan 0.000 0.449 711 N N 4.564 123.237 118.700 -0.044 0.000 2.639 711 N HA 0.558 5.298 4.740 -0.000 0.000 0.265 711 N C -1.162 174.338 175.510 -0.017 0.000 1.689 711 N CA -0.376 52.657 53.050 -0.028 0.000 0.813 711 N CB 1.660 40.133 38.487 -0.025 0.000 1.353 711 N HN 0.649 nan 8.380 nan 0.000 0.510 712 A N 0.082 122.892 122.820 -0.016 0.000 2.571 712 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 712 A C -1.147 176.432 177.584 -0.008 0.000 1.005 712 A CA -0.315 51.717 52.037 -0.008 0.000 0.682 712 A CB 0.626 19.624 19.000 -0.003 0.000 1.292 712 A HN 0.571 nan 8.150 nan 0.000 0.420 713 S N 0.299 115.996 115.700 -0.004 0.000 2.776 713 S HA 0.929 5.399 4.470 -0.000 0.000 0.292 713 S C 0.352 174.953 174.600 0.002 0.000 1.187 713 S CA -0.199 58.000 58.200 -0.003 0.000 0.834 713 S CB 0.779 63.976 63.200 -0.005 0.000 1.199 713 S HN 2.560 nan 8.310 nan 0.000 0.514 714 A N -0.123 122.699 122.820 0.003 0.000 2.615 714 A HA 0.436 4.756 4.320 -0.000 0.000 0.230 714 A C 1.713 179.301 177.584 0.006 0.000 1.062 714 A CA 0.816 52.857 52.037 0.007 0.000 0.758 714 A CB -1.586 17.418 19.000 0.007 0.000 0.995 714 A HN 2.674 nan 8.150 nan 0.000 0.511 715 G N 1.094 109.899 108.800 0.008 0.000 2.302 715 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 715 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 715 G C 0.343 175.247 174.900 0.007 0.000 0.995 715 G CA 0.833 45.938 45.100 0.007 0.000 0.622 715 G HN 1.039 nan 8.290 nan 0.000 0.538 716 N N 0.743 119.447 118.700 0.006 0.000 2.453 716 N HA 0.502 5.242 4.740 -0.000 0.000 0.253 716 N C -0.176 175.338 175.510 0.008 0.000 1.252 716 N CA 0.762 53.816 53.050 0.006 0.000 0.917 716 N CB 0.936 39.425 38.487 0.004 0.000 1.117 716 N HN 0.213 nan 8.380 nan 0.000 0.442 717 S N 1.070 116.774 115.700 0.007 0.000 2.718 717 S HA 0.455 4.925 4.470 -0.000 0.000 0.294 717 S C -0.580 174.025 174.600 0.008 0.000 1.157 717 S CA -0.828 57.377 58.200 0.008 0.000 1.121 717 S CB -0.081 63.124 63.200 0.008 0.000 1.015 717 S HN 0.382 nan 8.310 nan 0.000 0.479 718 L N 0.932 122.161 121.223 0.010 0.000 2.334 718 L HA 1.021 5.361 4.340 -0.000 0.000 0.273 718 L C 0.335 177.212 176.870 0.011 0.000 1.013 718 L CA -1.211 53.635 54.840 0.010 0.000 0.816 718 L CB 1.033 43.099 42.059 0.011 0.000 1.278 718 L HN 0.537 nan 8.230 nan 0.000 0.431 719 A N 1.809 124.635 122.820 0.010 0.000 2.301 719 A HA 0.590 4.910 4.320 -0.000 0.000 0.287 719 A C 0.193 177.784 177.584 0.012 0.000 1.274 719 A CA -0.447 51.596 52.037 0.011 0.000 0.865 719 A CB 0.753 19.759 19.000 0.009 0.000 1.324 719 A HN 0.578 nan 8.150 nan 0.000 0.508 720 V N -0.089 119.833 119.914 0.012 0.000 3.376 720 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 720 V C 0.906 177.009 176.094 0.014 0.000 1.100 720 V CA 1.466 63.774 62.300 0.014 0.000 1.126 720 V CB 0.269 32.100 31.823 0.012 0.000 1.085 720 V HN 1.028 nan 8.190 nan 0.000 0.480 721 D N 0.441 120.851 120.400 0.016 0.000 2.601 721 D HA -0.180 4.460 4.640 -0.000 0.000 0.180 721 D C 0.323 176.634 176.300 0.018 0.000 1.213 721 D CA 1.747 55.758 54.000 0.018 0.000 1.112 721 D CB -0.977 39.832 40.800 0.015 0.000 1.132 721 D HN 0.840 nan 8.370 nan 0.000 0.418 722 D N 0.772 121.182 120.400 0.016 0.000 2.570 722 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 722 D C 0.303 176.614 176.300 0.018 0.000 1.171 722 D CA 0.153 54.162 54.000 0.015 0.000 0.879 722 D CB 0.497 41.304 40.800 0.012 0.000 1.143 722 D HN -0.019 nan 8.370 nan 0.000 0.511 723 V N 4.541 124.465 119.914 0.018 0.000 2.493 723 V HA -0.058 4.062 4.120 -0.000 0.000 0.292 723 V C 1.756 177.858 176.094 0.014 0.000 1.016 723 V CA 0.240 62.553 62.300 0.022 0.000 1.097 723 V CB 0.284 32.118 31.823 0.018 0.000 0.947 723 V HN 0.493 nan 8.190 nan 0.000 0.479 724 I N 4.042 124.626 120.570 0.023 0.000 2.494 724 I HA 0.079 4.249 4.170 -0.000 0.000 0.250 724 I C 0.837 176.946 176.117 -0.013 0.000 1.112 724 I CA 1.231 62.538 61.300 0.013 0.000 1.438 724 I CB 0.092 38.111 38.000 0.031 0.000 1.111 724 I HN 0.534 nan 8.210 nan 0.000 0.431 725 M N -1.037 118.553 119.600 -0.017 0.000 2.755 725 M HA 0.407 4.887 4.480 -0.000 0.000 0.273 725 M C -1.417 174.810 176.300 -0.122 0.000 1.278 725 M CA -0.547 54.683 55.300 -0.116 0.000 0.819 725 M CB 3.062 35.537 32.600 -0.208 0.000 1.694 725 M HN -0.186 nan 8.290 nan 0.000 0.460 726 E N 0.515 120.552 120.200 -0.271 0.000 2.340 726 E HA 0.624 4.974 4.350 -0.000 0.000 0.273 726 E C -1.870 174.497 176.600 -0.390 0.000 0.891 726 E CA -0.547 55.755 56.400 -0.163 0.000 0.757 726 E CB 2.865 32.519 29.700 -0.078 0.000 1.231 726 E HN 0.325 nan 8.360 nan 0.000 0.439 727 F N 1.362 121.314 119.950 0.004 0.000 2.508 727 F HA 0.195 4.722 4.527 -0.000 0.000 0.325 727 F C 1.025 176.827 175.800 0.003 0.000 1.090 727 F CA -0.875 57.127 58.000 0.004 0.000 0.945 727 F CB 1.399 40.401 39.000 0.004 0.000 1.156 727 F HN 0.390 nan 8.300 nan 0.000 0.463 728 E N 0.000 120.288 120.200 0.146 0.000 2.725 728 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 728 E CA 0.000 56.453 56.400 0.087 0.000 0.976 728 E CB 0.000 29.732 29.700 0.054 0.000 0.812 728 E HN 0.000 nan 8.360 nan 0.000 0.440