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 1fz1_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.417 120.020 119.600 0.004 0.000 2.117 3 M HA 0.107 4.587 4.480 -0.000 0.000 0.262 3 M C 1.086 177.389 176.300 0.005 0.000 1.065 3 M CA 1.747 57.050 55.300 0.005 0.000 1.114 3 M CB -0.438 32.165 32.600 0.004 0.000 1.361 3 M HN 0.739 nan 8.290 nan 0.000 0.408 4 L N -0.336 120.889 121.223 0.005 0.000 2.416 4 L HA 0.265 4.605 4.340 -0.000 0.000 0.216 4 L C 1.001 177.875 176.870 0.005 0.000 1.098 4 L CA 0.219 55.062 54.840 0.005 0.000 0.840 4 L CB -0.382 41.679 42.059 0.005 0.000 0.981 4 L HN 0.610 nan 8.230 nan 0.000 0.462 5 G N 0.503 109.306 108.800 0.005 0.000 2.781 5 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.683 5 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.683 5 G C 0.065 174.968 174.900 0.005 0.000 1.390 5 G CA -0.145 44.959 45.100 0.005 0.000 0.850 5 G HN 0.262 nan 8.290 nan 0.000 0.557 6 E N -0.296 119.907 120.200 0.005 0.000 2.166 6 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 6 E C 1.650 178.253 176.600 0.005 0.000 0.967 6 E CA 0.046 56.449 56.400 0.005 0.000 0.840 6 E CB 0.280 29.983 29.700 0.005 0.000 0.795 6 E HN 0.520 nan 8.360 nan 0.000 0.470 7 R N 2.255 122.758 120.500 0.005 0.000 2.404 7 R HA 0.073 4.413 4.340 -0.000 0.000 0.315 7 R C -0.622 175.681 176.300 0.006 0.000 1.032 7 R CA 0.044 56.147 56.100 0.006 0.000 0.992 7 R CB 0.334 30.637 30.300 0.006 0.000 0.959 7 R HN -0.070 nan 8.270 nan 0.000 0.428 8 R N 3.994 124.497 120.500 0.006 0.000 2.357 8 R HA 0.268 4.607 4.340 -0.000 0.000 0.296 8 R C -0.266 176.038 176.300 0.006 0.000 1.052 8 R CA -0.431 55.672 56.100 0.006 0.000 0.988 8 R CB 1.322 31.625 30.300 0.005 0.000 1.025 8 R HN 0.495 nan 8.270 nan 0.000 0.469 9 R N 0.847 121.351 120.500 0.007 0.000 2.460 9 R HA 0.194 4.533 4.340 -0.000 0.000 0.303 9 R C 1.158 177.462 176.300 0.007 0.000 0.968 9 R CA -0.428 55.676 56.100 0.007 0.000 0.889 9 R CB 1.647 31.952 30.300 0.008 0.000 1.123 9 R HN 0.876 nan 8.270 nan 0.000 0.455 10 G N 2.133 110.937 108.800 0.007 0.000 2.462 10 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 10 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 10 G C 1.067 175.971 174.900 0.007 0.000 1.121 10 G CA 0.510 45.614 45.100 0.007 0.000 0.758 10 G HN 0.428 nan 8.290 nan 0.000 0.559 11 L N 1.236 122.464 121.223 0.008 0.000 2.179 11 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 11 L C 2.759 179.633 176.870 0.008 0.000 1.096 11 L CA 2.470 57.315 54.840 0.008 0.000 0.779 11 L CB -0.179 41.885 42.059 0.009 0.000 0.922 11 L HN 0.311 nan 8.230 nan 0.000 0.443 12 T N -5.308 109.250 114.554 0.007 0.000 2.971 12 T HA 0.079 4.429 4.350 -0.000 0.000 0.252 12 T C 0.772 175.475 174.700 0.006 0.000 1.022 12 T CA -0.233 61.871 62.100 0.007 0.000 0.980 12 T CB -0.363 68.510 68.868 0.007 0.000 1.044 12 T HN 0.269 nan 8.240 nan 0.000 0.501 13 D N 3.122 123.525 120.400 0.006 0.000 2.339 13 D HA 0.141 4.781 4.640 -0.000 0.000 0.256 13 D C -1.589 174.714 176.300 0.005 0.000 1.214 13 D CA -1.732 52.271 54.000 0.005 0.000 0.877 13 D CB 1.803 42.606 40.800 0.005 0.000 1.111 13 D HN -0.008 nan 8.370 nan 0.000 0.478 14 P HA -0.211 nan 4.420 nan 0.000 0.217 14 P C 1.144 178.447 177.300 0.004 0.000 1.162 14 P CA 1.281 64.384 63.100 0.004 0.000 0.901 14 P CB 0.225 31.928 31.700 0.004 0.000 0.793 15 E N -1.007 119.196 120.200 0.004 0.000 2.051 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 15 E C 1.908 178.510 176.600 0.004 0.000 0.991 15 E CA 1.339 57.741 56.400 0.004 0.000 0.799 15 E CB -0.431 29.271 29.700 0.004 0.000 0.748 15 E HN 0.126 nan 8.360 nan 0.000 0.449 16 M N 0.226 119.828 119.600 0.004 0.000 2.132 16 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 16 M C 2.440 178.743 176.300 0.005 0.000 1.065 16 M CA 1.464 56.767 55.300 0.005 0.000 1.122 16 M CB -0.082 32.521 32.600 0.005 0.000 1.365 16 M HN 0.206 nan 8.290 nan 0.000 0.411 17 A N 0.440 123.263 122.820 0.005 0.000 1.933 17 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 17 A C 2.370 179.957 177.584 0.005 0.000 1.175 17 A CA 1.854 53.894 52.037 0.005 0.000 0.628 17 A CB -0.935 18.069 19.000 0.005 0.000 0.814 17 A HN 0.490 nan 8.150 nan 0.000 0.444 18 A N -0.573 122.250 122.820 0.004 0.000 1.902 18 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 18 A C 2.222 179.809 177.584 0.004 0.000 1.181 18 A CA 1.791 53.830 52.037 0.004 0.000 0.623 18 A CB -0.876 18.127 19.000 0.004 0.000 0.818 18 A HN 0.379 nan 8.150 nan 0.000 0.443 19 V N 0.126 120.042 119.914 0.004 0.000 2.343 19 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 19 V C 2.417 178.513 176.094 0.004 0.000 1.051 19 V CA 2.009 64.311 62.300 0.004 0.000 1.036 19 V CB -0.621 31.204 31.823 0.004 0.000 0.654 19 V HN 0.575 nan 8.190 nan 0.000 0.451 20 I N -0.493 120.079 120.570 0.004 0.000 2.179 20 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 20 I C 2.321 178.441 176.117 0.004 0.000 1.088 20 I CA 1.594 62.897 61.300 0.005 0.000 1.357 20 I CB -0.324 37.679 38.000 0.005 0.000 1.051 20 I HN 0.246 nan 8.210 nan 0.000 0.409 21 L N 0.519 121.745 121.223 0.004 0.000 2.083 21 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 21 L C 2.566 179.439 176.870 0.004 0.000 1.083 21 L CA 1.180 56.022 54.840 0.004 0.000 0.752 21 L CB -0.598 41.464 42.059 0.004 0.000 0.899 21 L HN 0.188 nan 8.230 nan 0.000 0.433 22 K N 0.907 121.309 120.400 0.003 0.000 2.147 22 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 22 K C 1.826 178.428 176.600 0.003 0.000 1.049 22 K CA 1.540 57.829 56.287 0.003 0.000 0.936 22 K CB -0.202 32.299 32.500 0.003 0.000 0.722 22 K HN 0.236 nan 8.250 nan 0.000 0.446 23 A N 0.194 123.015 122.820 0.003 0.000 2.178 23 A HA 0.203 4.523 4.320 -0.000 0.000 0.211 23 A C 0.495 178.081 177.584 0.003 0.000 1.157 23 A CA -0.081 51.957 52.037 0.003 0.000 0.780 23 A CB -0.312 18.690 19.000 0.003 0.000 0.828 23 A HN 0.222 nan 8.150 nan 0.000 0.476 24 L N 1.826 123.051 121.223 0.003 0.000 2.461 24 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 24 L C -1.495 175.377 176.870 0.002 0.000 1.197 24 L CA -1.479 53.362 54.840 0.003 0.000 0.836 24 L CB 0.126 42.187 42.059 0.004 0.000 1.105 24 L HN 0.260 nan 8.230 nan 0.000 0.477 25 P HA 0.041 nan 4.420 nan 0.000 0.275 25 P C 0.069 177.370 177.300 0.001 0.000 1.266 25 P CA -0.480 62.620 63.100 0.001 0.000 0.793 25 P CB 0.892 32.592 31.700 0.000 0.000 1.074 26 E N -0.341 119.859 120.200 -0.000 0.000 2.208 26 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 26 E C 0.249 176.849 176.600 -0.000 0.000 0.988 26 E CA 0.407 56.807 56.400 -0.000 0.000 0.828 26 E CB 0.076 29.776 29.700 -0.001 0.000 0.763 26 E HN 0.577 nan 8.360 nan 0.000 0.478 27 A N 0.429 123.248 122.820 -0.001 0.000 2.602 27 A HA 0.552 4.872 4.320 -0.000 0.000 0.290 27 A C -2.725 174.857 177.584 -0.003 0.000 1.114 27 A CA -1.352 50.684 52.037 -0.002 0.000 0.683 27 A CB 0.755 19.753 19.000 -0.003 0.000 1.281 27 A HN -0.041 nan 8.150 nan 0.000 0.416 28 P HA 0.201 nan 4.420 nan 0.000 0.266 28 P C 0.374 177.669 177.300 -0.007 0.000 1.195 28 P CA -0.030 63.068 63.100 -0.004 0.000 0.768 28 P CB 0.333 32.030 31.700 -0.005 0.000 0.838 29 L N 0.821 122.040 121.223 -0.006 0.000 2.650 29 L HA 0.097 4.437 4.340 -0.000 0.000 0.235 29 L C 0.632 177.494 176.870 -0.015 0.000 1.149 29 L CA 0.954 55.789 54.840 -0.008 0.000 0.887 29 L CB -0.382 41.674 42.059 -0.005 0.000 1.021 29 L HN 0.455 nan 8.230 nan 0.000 0.441 30 D N -1.516 118.872 120.400 -0.019 0.000 2.787 30 D HA 0.143 4.783 4.640 -0.000 0.000 0.215 30 D C 0.314 176.593 176.300 -0.035 0.000 1.246 30 D CA -0.091 53.890 54.000 -0.032 0.000 0.798 30 D CB 1.895 42.672 40.800 -0.038 0.000 1.649 30 D HN -0.071 nan 8.370 nan 0.000 0.507 31 G N 1.937 110.711 108.800 -0.045 0.000 2.985 31 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.209 31 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.209 31 G C 0.742 175.608 174.900 -0.056 0.000 1.165 31 G CA -0.150 44.925 45.100 -0.041 0.000 0.776 31 G HN 0.344 nan 8.290 nan 0.000 0.541 32 N N 1.732 120.377 118.700 -0.092 0.000 2.605 32 N HA 0.013 4.753 4.740 -0.000 0.000 0.258 32 N C 0.783 176.247 175.510 -0.076 0.000 1.156 32 N CA -0.389 52.580 53.050 -0.135 0.000 1.008 32 N CB -0.598 37.711 38.487 -0.298 0.000 1.354 32 N HN 0.520 nan 8.380 nan 0.000 0.509 33 N N 0.964 119.646 118.700 -0.030 0.000 2.346 33 N HA 0.028 4.768 4.740 -0.000 0.000 0.225 33 N C -0.669 174.859 175.510 0.031 0.000 1.144 33 N CA -0.290 52.763 53.050 0.004 0.000 0.837 33 N CB 0.206 38.696 38.487 0.004 0.000 1.069 33 N HN 0.139 nan 8.380 nan 0.000 0.487 34 K N 1.431 121.862 120.400 0.052 0.000 2.347 34 K HA 0.156 4.476 4.320 -0.000 0.000 0.262 34 K C -0.316 176.390 176.600 0.178 0.000 1.052 34 K CA -0.673 55.670 56.287 0.093 0.000 0.946 34 K CB 1.346 33.903 32.500 0.095 0.000 1.220 34 K HN 0.242 nan 8.250 nan 0.000 0.450 35 M N 1.863 121.527 119.600 0.107 0.000 2.238 35 M HA 0.045 4.525 4.480 -0.000 0.000 0.350 35 M C 0.687 176.990 176.300 0.005 0.000 1.321 35 M CA 1.575 56.934 55.300 0.100 0.000 1.097 35 M CB -0.050 32.570 32.600 0.033 0.000 1.713 35 M HN 0.974 nan 8.290 nan 0.000 0.455 36 G N 5.526 114.277 108.800 -0.082 0.000 2.137 36 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.237 36 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.237 36 G C 0.043 174.622 174.900 -0.535 0.000 1.002 36 G CA 0.711 45.512 45.100 -0.498 0.000 0.702 36 G HN 1.033 nan 8.290 nan 0.000 0.515 37 Y N -0.474 119.738 120.300 -0.146 0.000 2.384 37 Y HA 0.116 4.665 4.550 -0.000 0.000 0.289 37 Y C 2.076 177.958 175.900 -0.029 0.000 1.152 37 Y CA 1.317 59.389 58.100 -0.046 0.000 1.258 37 Y CB -0.788 37.708 38.460 0.059 0.000 0.979 37 Y HN 0.596 nan 8.280 nan 0.000 0.549 38 F N -0.758 118.820 119.950 -0.620 0.000 2.797 38 F HA 0.418 4.945 4.527 -0.000 0.000 0.302 38 F C 0.121 175.836 175.800 -0.141 0.000 1.130 38 F CA -1.123 56.655 58.000 -0.370 0.000 1.387 38 F CB -0.928 37.730 39.000 -0.570 0.000 1.107 38 F HN -0.186 nan 8.300 nan 0.000 0.577 39 V N 1.711 121.274 119.914 -0.585 0.000 2.555 39 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 39 V C 0.496 176.500 176.094 -0.149 0.000 1.044 39 V CA -0.418 61.693 62.300 -0.315 0.000 1.026 39 V CB 1.008 32.574 31.823 -0.429 0.000 0.981 39 V HN 0.252 nan 8.190 nan 0.000 0.480 40 T N 8.030 122.538 114.554 -0.077 0.000 2.738 40 T HA 0.220 4.569 4.350 -0.000 0.000 0.293 40 T C -2.224 172.410 174.700 -0.110 0.000 0.913 40 T CA -0.549 61.514 62.100 -0.062 0.000 1.103 40 T CB 0.458 69.306 68.868 -0.034 0.000 0.880 40 T HN 0.510 nan 8.240 nan 0.000 0.526 41 P HA 0.256 nan 4.420 nan 0.000 0.271 41 P C 0.654 177.840 177.300 -0.190 0.000 1.216 41 P CA -0.532 62.509 63.100 -0.097 0.000 0.771 41 P CB 0.817 32.510 31.700 -0.013 0.000 0.864 42 R N 3.539 123.805 120.500 -0.390 0.000 2.093 42 R HA 0.036 4.376 4.340 -0.000 0.000 0.224 42 R C 0.404 176.281 176.300 -0.704 0.000 1.101 42 R CA 1.381 57.044 56.100 -0.729 0.000 0.979 42 R CB -0.141 29.304 30.300 -1.424 0.000 0.877 42 R HN 0.507 nan 8.270 nan 0.000 0.441 43 W N 0.371 121.687 121.300 0.025 0.000 2.639 43 W HA 0.313 4.972 4.660 -0.000 0.000 0.465 43 W C 1.387 177.918 176.519 0.021 0.000 1.742 43 W CA -0.865 56.496 57.345 0.027 0.000 1.798 43 W CB -0.219 29.261 29.460 0.034 0.000 1.950 43 W HN -0.096 nan 8.180 nan 0.000 0.713 44 K N 0.373 120.940 120.400 0.278 0.000 2.001 44 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 44 K C 0.800 177.475 176.600 0.125 0.000 1.050 44 K CA 1.525 57.904 56.287 0.153 0.000 0.934 44 K CB -0.148 32.428 32.500 0.126 0.000 0.718 44 K HN 0.176 nan 8.250 nan 0.000 0.443 45 R N 0.249 120.837 120.500 0.147 0.000 2.854 45 R HA 0.279 4.619 4.340 -0.000 0.000 0.271 45 R C -0.864 175.518 176.300 0.137 0.000 0.996 45 R CA -1.072 55.094 56.100 0.110 0.000 0.961 45 R CB 1.145 31.496 30.300 0.084 0.000 1.182 45 R HN -0.048 nan 8.270 nan 0.000 0.479 46 L N 1.647 122.923 121.223 0.087 0.000 2.490 46 L HA 0.060 4.400 4.340 -0.000 0.000 0.274 46 L C 0.106 177.037 176.870 0.101 0.000 1.201 46 L CA 0.864 55.748 54.840 0.073 0.000 0.869 46 L CB 0.720 42.781 42.059 0.004 0.000 1.123 46 L HN 0.785 nan 8.230 nan 0.000 0.484 47 T N 0.163 114.809 114.554 0.153 0.000 2.927 47 T HA 0.286 4.636 4.350 -0.000 0.000 0.281 47 T C 0.792 175.528 174.700 0.059 0.000 0.998 47 T CA -0.261 61.929 62.100 0.150 0.000 1.019 47 T CB 1.098 70.130 68.868 0.273 0.000 1.061 47 T HN 0.749 nan 8.240 nan 0.000 0.518 48 E N -0.170 120.054 120.200 0.040 0.000 2.110 48 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 48 E C 1.551 178.016 176.600 -0.225 0.000 0.988 48 E CA 0.992 57.335 56.400 -0.096 0.000 0.804 48 E CB -0.274 29.398 29.700 -0.047 0.000 0.745 48 E HN 0.767 nan 8.360 nan 0.000 0.458 49 Y N 1.611 121.820 120.300 -0.151 0.000 2.097 49 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 49 Y C 1.751 177.589 175.900 -0.104 0.000 1.152 49 Y CA 2.273 60.312 58.100 -0.103 0.000 1.136 49 Y CB -0.343 38.217 38.460 0.167 0.000 0.975 49 Y HN 0.053 nan 8.280 nan 0.000 0.498 50 E N 0.187 120.196 120.200 -0.319 0.000 2.072 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 50 E C 2.425 178.805 176.600 -0.366 0.000 0.985 50 E CA 1.051 57.190 56.400 -0.435 0.000 0.801 50 E CB -0.387 29.202 29.700 -0.186 0.000 0.750 50 E HN 0.584 nan 8.360 nan 0.000 0.452 51 A N 1.130 123.787 122.820 -0.271 0.000 1.877 51 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 51 A C 2.138 179.560 177.584 -0.269 0.000 1.186 51 A CA 1.168 53.052 52.037 -0.255 0.000 0.620 51 A CB -0.621 18.266 19.000 -0.188 0.000 0.822 51 A HN 0.152 nan 8.150 nan 0.000 0.443 52 L N -0.937 120.085 121.223 -0.335 0.000 2.478 52 L HA -0.036 4.303 4.340 -0.000 0.000 0.223 52 L C 2.134 178.855 176.870 -0.248 0.000 1.140 52 L CA 1.207 55.855 54.840 -0.321 0.000 0.842 52 L CB -0.325 41.418 42.059 -0.528 0.000 0.953 52 L HN 0.369 nan 8.230 nan 0.000 0.452 53 T N -1.763 112.610 114.554 -0.301 0.000 3.114 53 T HA 0.118 4.468 4.350 -0.000 0.000 0.240 53 T C 0.746 175.300 174.700 -0.242 0.000 0.983 53 T CA -0.170 61.774 62.100 -0.261 0.000 1.151 53 T CB 0.247 68.897 68.868 -0.363 0.000 0.974 53 T HN -0.153 nan 8.240 nan 0.000 0.442 54 V N 3.428 123.134 119.914 -0.347 0.000 2.557 54 V HA 0.025 4.145 4.120 -0.000 0.000 0.301 54 V C 0.270 176.129 176.094 -0.391 0.000 1.026 54 V CA 0.409 62.446 62.300 -0.437 0.000 1.137 54 V CB -1.119 30.326 31.823 -0.630 0.000 0.917 54 V HN 0.664 nan 8.190 nan 0.000 0.484 55 Y N 1.259 121.432 120.300 -0.213 0.000 4.912 55 Y HA -0.289 4.261 4.550 -0.000 0.000 0.252 55 Y C 1.658 177.508 175.900 -0.083 0.000 0.965 55 Y CA 0.573 58.488 58.100 -0.307 0.000 1.978 55 Y CB -2.210 36.069 38.460 -0.301 0.000 1.477 55 Y HN 0.676 nan 8.280 nan 0.000 0.606 56 A N -0.034 122.828 122.820 0.070 0.000 1.930 56 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 56 A C 1.383 179.016 177.584 0.083 0.000 1.175 56 A CA 1.312 53.378 52.037 0.050 0.000 0.627 56 A CB -0.223 18.775 19.000 -0.003 0.000 0.815 56 A HN 0.524 nan 8.150 nan 0.000 0.443 57 Q N 1.046 120.911 119.800 0.110 0.000 2.281 57 Q HA 0.162 4.502 4.340 -0.000 0.000 0.267 57 Q C -2.154 173.959 176.000 0.188 0.000 1.053 57 Q CA -1.873 53.963 55.803 0.054 0.000 0.905 57 Q CB 0.762 29.401 28.738 -0.166 0.000 1.195 57 Q HN 0.248 nan 8.270 nan 0.000 0.398 58 P HA 0.012 nan 4.420 nan 0.000 0.249 58 P C -1.019 176.426 177.300 0.242 0.000 1.686 58 P CA -0.075 63.165 63.100 0.234 0.000 0.873 58 P CB -0.074 31.789 31.700 0.270 0.000 1.828 59 N N 1.000 119.828 118.700 0.213 0.000 2.518 59 N HA 0.282 5.022 4.740 -0.000 0.000 0.266 59 N C 0.570 175.984 175.510 -0.161 0.000 1.196 59 N CA -0.023 53.055 53.050 0.048 0.000 0.947 59 N CB 0.784 39.338 38.487 0.111 0.000 1.098 59 N HN 0.203 nan 8.380 nan 0.000 0.450 60 A N 0.749 123.285 122.820 -0.473 0.000 2.257 60 A HA 0.187 4.507 4.320 -0.000 0.000 0.289 60 A C 0.883 178.318 177.584 -0.248 0.000 1.095 60 A CA -0.437 51.387 52.037 -0.356 0.000 0.836 60 A CB 0.189 18.962 19.000 -0.379 0.000 1.111 60 A HN 0.749 nan 8.150 nan 0.000 0.497 61 D N -0.254 120.135 120.400 -0.018 0.000 2.311 61 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 61 D C 1.324 177.705 176.300 0.136 0.000 0.972 61 D CA 1.489 55.535 54.000 0.077 0.000 0.887 61 D CB -0.443 40.435 40.800 0.130 0.000 0.915 61 D HN 0.793 nan 8.370 nan 0.000 0.497 62 W N 0.590 121.938 121.300 0.080 0.000 2.961 62 W HA 0.267 4.927 4.660 -0.000 0.000 0.240 62 W C -0.118 176.486 176.519 0.142 0.000 1.305 62 W CA -0.584 56.817 57.345 0.094 0.000 1.465 62 W CB -0.646 28.854 29.460 0.066 0.000 1.135 62 W HN -0.102 nan 8.180 nan 0.000 0.688 63 I N 2.062 122.568 120.570 -0.107 0.000 2.390 63 I HA 0.342 4.512 4.170 -0.000 0.000 0.283 63 I C 0.727 176.945 176.117 0.170 0.000 1.016 63 I CA -1.075 60.224 61.300 -0.001 0.000 1.151 63 I CB 1.089 38.960 38.000 -0.215 0.000 1.293 63 I HN -0.164 nan 8.210 nan 0.000 0.458 64 A N 4.896 127.874 122.820 0.263 0.000 2.568 64 A HA 0.184 4.504 4.320 -0.000 0.000 0.273 64 A C 1.445 179.192 177.584 0.272 0.000 0.978 64 A CA 1.327 53.492 52.037 0.214 0.000 0.946 64 A CB -0.709 18.330 19.000 0.065 0.000 0.842 64 A HN 1.354 nan 8.150 nan 0.000 0.484 65 G N 1.734 110.696 108.800 0.270 0.000 2.195 65 G HA2 0.044 4.003 3.960 -0.000 0.000 0.246 65 G HA3 0.044 4.003 3.960 -0.000 0.000 0.246 65 G C 1.081 176.272 174.900 0.485 0.000 0.984 65 G CA 0.419 45.766 45.100 0.411 0.000 0.633 65 G HN 2.220 nan 8.290 nan 0.000 0.525 66 G N -0.386 108.645 108.800 0.385 0.000 2.491 66 G HA2 0.510 4.470 3.960 -0.000 0.000 0.242 66 G HA3 0.510 4.470 3.960 -0.000 0.000 0.242 66 G C 0.992 175.915 174.900 0.039 0.000 1.266 66 G CA -0.081 45.176 45.100 0.261 0.000 0.844 66 G HN 0.605 nan 8.290 nan 0.000 0.571 67 L N 0.622 121.787 121.223 -0.097 0.000 2.616 67 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 67 L C 0.947 177.760 176.870 -0.096 0.000 1.110 67 L CA -0.202 54.534 54.840 -0.175 0.000 0.884 67 L CB 0.025 41.840 42.059 -0.406 0.000 1.115 67 L HN 0.421 nan 8.230 nan 0.000 0.481 68 D N 0.138 120.484 120.400 -0.090 0.000 2.478 68 D HA 0.163 4.803 4.640 -0.000 0.000 0.269 68 D C -0.821 175.493 176.300 0.022 0.000 1.232 68 D CA -0.251 53.684 54.000 -0.108 0.000 1.059 68 D CB 1.240 41.906 40.800 -0.223 0.000 1.104 68 D HN 0.009 nan 8.370 nan 0.000 0.566 69 W N -1.034 120.233 121.300 -0.054 0.000 3.031 69 W HA 0.518 5.177 4.660 -0.000 0.000 0.337 69 W C -0.176 176.354 176.519 0.017 0.000 1.187 69 W CA -0.827 56.519 57.345 0.002 0.000 1.166 69 W CB 0.152 29.612 29.460 -0.001 0.000 1.437 69 W HN 0.764 nan 8.180 nan 0.000 0.551 70 G N 1.518 110.583 108.800 0.442 0.000 2.795 70 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.664 70 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.664 70 G C -1.001 173.990 174.900 0.150 0.000 1.381 70 G CA -0.216 45.050 45.100 0.276 0.000 0.853 70 G HN 0.810 nan 8.290 nan 0.000 0.545 71 D N -0.745 119.692 120.400 0.062 0.000 2.377 71 D HA 0.459 5.098 4.640 -0.000 0.000 0.245 71 D C 0.725 177.027 176.300 0.003 0.000 1.196 71 D CA -0.353 53.670 54.000 0.038 0.000 0.962 71 D CB 0.368 41.173 40.800 0.009 0.000 1.127 71 D HN 0.428 nan 8.370 nan 0.000 0.471 72 W N -0.369 121.084 121.300 0.256 0.000 2.079 72 W HA 0.067 4.727 4.660 -0.000 0.000 0.354 72 W C 2.077 178.628 176.519 0.053 0.000 1.302 72 W CA -0.087 57.343 57.345 0.142 0.000 1.281 72 W CB 0.368 29.918 29.460 0.150 0.000 1.165 72 W HN 0.396 nan 8.180 nan 0.000 0.603 73 T N -1.932 112.791 114.554 0.281 0.000 2.978 73 T HA -0.079 4.270 4.350 -0.000 0.000 0.262 73 T C 0.419 175.170 174.700 0.086 0.000 1.063 73 T CA 0.619 62.793 62.100 0.125 0.000 1.140 73 T CB 0.073 68.985 68.868 0.073 0.000 0.886 73 T HN 0.472 nan 8.240 nan 0.000 0.470 74 Q N 0.264 120.113 119.800 0.081 0.000 2.263 74 Q HA 0.465 4.805 4.340 -0.000 0.000 0.266 74 Q C -1.509 174.476 176.000 -0.024 0.000 1.002 74 Q CA -0.784 55.016 55.803 -0.005 0.000 0.790 74 Q CB 1.693 30.387 28.738 -0.074 0.000 1.272 74 Q HN 0.266 nan 8.270 nan 0.000 0.435 75 K N 1.922 122.322 120.400 0.001 0.000 2.354 75 K HA 0.479 4.799 4.320 -0.000 0.000 0.238 75 K C -0.659 175.939 176.600 -0.003 0.000 1.068 75 K CA -0.770 55.547 56.287 0.049 0.000 0.925 75 K CB 0.858 33.459 32.500 0.167 0.000 1.286 75 K HN 0.326 nan 8.250 nan 0.000 0.500 76 F N 1.163 121.084 119.950 -0.048 0.000 2.444 76 F HA 0.066 4.593 4.527 -0.000 0.000 0.331 76 F C 1.352 177.146 175.800 -0.010 0.000 1.167 76 F CA -0.036 57.953 58.000 -0.019 0.000 1.262 76 F CB 0.263 39.269 39.000 0.009 0.000 1.196 76 F HN 0.251 nan 8.300 nan 0.000 0.583 77 H N 1.001 120.186 119.070 0.192 0.000 3.034 77 H HA 0.177 4.733 4.556 -0.000 0.000 0.324 77 H C 1.126 176.521 175.328 0.113 0.000 1.015 77 H CA 1.468 57.581 56.048 0.109 0.000 1.429 77 H CB 0.342 30.151 29.762 0.079 0.000 1.429 77 H HN 0.861 nan 8.280 nan 0.000 0.585 78 G N 2.099 110.992 108.800 0.154 0.000 2.284 78 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 78 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 78 G C 0.967 175.915 174.900 0.079 0.000 1.009 78 G CA 0.250 45.413 45.100 0.105 0.000 0.625 78 G HN 1.300 nan 8.290 nan 0.000 0.501 79 G N -0.634 108.226 108.800 0.101 0.000 2.211 79 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.201 79 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.201 79 G C 0.285 175.261 174.900 0.127 0.000 0.997 79 G CA 1.028 46.184 45.100 0.094 0.000 0.652 79 G HN 0.954 nan 8.290 nan 0.000 0.500 80 R N 2.113 122.684 120.500 0.119 0.000 2.537 80 R HA 0.223 4.563 4.340 -0.000 0.000 0.281 80 R C -1.887 174.557 176.300 0.239 0.000 0.988 80 R CA -0.416 55.729 56.100 0.075 0.000 1.077 80 R CB 0.341 30.512 30.300 -0.215 0.000 0.932 80 R HN 0.224 nan 8.270 nan 0.000 0.409 81 P HA 0.022 nan 4.420 nan 0.000 0.272 81 P C 0.002 177.402 177.300 0.168 0.000 1.223 81 P CA -0.147 63.198 63.100 0.408 0.000 0.784 81 P CB 0.927 33.069 31.700 0.736 0.000 0.923 82 S N 0.433 115.943 115.700 -0.317 0.000 2.365 82 S HA -0.102 4.367 4.470 -0.000 0.000 0.225 82 S C 0.475 174.661 174.600 -0.691 0.000 1.039 82 S CA 1.172 58.911 58.200 -0.768 0.000 1.033 82 S CB -0.321 61.900 63.200 -1.631 0.000 0.887 82 S HN 0.559 nan 8.310 nan 0.000 0.447 83 W N -0.212 120.854 121.300 -0.389 0.000 3.032 83 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 83 W C 0.101 176.739 176.519 0.199 0.000 1.154 83 W CA -0.861 56.418 57.345 -0.110 0.000 1.204 83 W CB 1.554 30.914 29.460 -0.167 0.000 1.416 83 W HN 0.201 nan 8.180 nan 0.000 0.521 84 G N 1.152 110.189 108.800 0.394 0.000 2.646 84 G HA2 0.118 4.078 3.960 -0.000 0.000 0.291 84 G HA3 0.118 4.078 3.960 -0.000 0.000 0.291 84 G C 0.128 175.215 174.900 0.313 0.000 1.445 84 G CA -0.642 44.716 45.100 0.431 0.000 0.814 84 G HN 0.367 nan 8.290 nan 0.000 0.495 85 N N 0.260 119.171 118.700 0.350 0.000 2.289 85 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 85 N C 1.892 177.560 175.510 0.262 0.000 1.016 85 N CA 1.479 54.711 53.050 0.302 0.000 0.872 85 N CB 0.119 38.793 38.487 0.311 0.000 0.973 85 N HN 0.882 nan 8.380 nan 0.000 0.433 86 E N 0.874 121.223 120.200 0.248 0.000 2.463 86 E HA -0.104 4.246 4.350 -0.000 0.000 0.201 86 E C 1.037 177.753 176.600 0.192 0.000 1.045 86 E CA 1.143 57.659 56.400 0.194 0.000 0.872 86 E CB -0.459 29.337 29.700 0.161 0.000 0.797 86 E HN 0.322 nan 8.360 nan 0.000 0.538 87 T N -2.424 112.275 114.554 0.241 0.000 3.129 87 T HA 0.059 4.409 4.350 -0.000 0.000 0.251 87 T C 0.507 175.386 174.700 0.299 0.000 1.117 87 T CA 0.337 62.607 62.100 0.283 0.000 1.034 87 T CB 0.595 69.664 68.868 0.334 0.000 0.968 87 T HN 0.081 nan 8.240 nan 0.000 0.526 88 T N -0.009 114.676 114.554 0.219 0.000 2.932 88 T HA 0.299 4.649 4.350 -0.000 0.000 0.318 88 T C -0.014 174.802 174.700 0.194 0.000 1.265 88 T CA -0.605 61.556 62.100 0.101 0.000 1.036 88 T CB 1.915 70.647 68.868 -0.227 0.000 1.209 88 T HN -0.081 nan 8.240 nan 0.000 0.484 89 E N 2.071 122.422 120.200 0.252 0.000 2.216 89 E HA 0.105 4.455 4.350 -0.000 0.000 0.192 89 E C 0.734 177.500 176.600 0.276 0.000 0.988 89 E CA 0.411 56.970 56.400 0.265 0.000 0.834 89 E CB 0.046 29.905 29.700 0.266 0.000 0.772 89 E HN 0.566 nan 8.360 nan 0.000 0.479 90 L N 2.000 123.364 121.223 0.234 0.000 2.439 90 L HA 0.111 4.451 4.340 -0.000 0.000 0.269 90 L C 0.801 177.808 176.870 0.228 0.000 1.179 90 L CA 0.189 55.162 54.840 0.222 0.000 0.828 90 L CB 0.307 42.483 42.059 0.195 0.000 1.106 90 L HN -0.163 nan 8.230 nan 0.000 0.467 91 R N 0.890 121.395 120.500 0.008 0.000 2.854 91 R HA 0.709 5.048 4.340 -0.000 0.000 0.271 91 R C -0.662 175.227 176.300 -0.685 0.000 0.994 91 R CA -0.605 55.209 56.100 -0.476 0.000 0.945 91 R CB 2.236 31.880 30.300 -1.095 0.000 1.194 91 R HN 0.651 nan 8.270 nan 0.000 0.476 92 T N -1.084 112.988 114.554 -0.804 0.000 2.802 92 T HA 0.195 4.544 4.350 -0.000 0.000 0.311 92 T C 0.396 174.970 174.700 -0.211 0.000 1.405 92 T CA -0.513 61.295 62.100 -0.486 0.000 1.016 92 T CB 1.525 69.866 68.868 -0.879 0.000 1.352 92 T HN 0.112 nan 8.240 nan 0.000 0.498 93 V N 1.226 121.145 119.914 0.008 0.000 2.871 93 V HA 0.247 4.366 4.120 -0.000 0.000 0.256 93 V C 0.420 176.515 176.094 0.002 0.000 1.082 93 V CA 1.383 63.728 62.300 0.076 0.000 1.105 93 V CB -0.115 31.758 31.823 0.083 0.000 0.713 93 V HN 0.807 nan 8.190 nan 0.000 0.473 94 D N -2.585 117.753 120.400 -0.103 0.000 2.688 94 D HA 0.111 4.751 4.640 -0.000 0.000 0.210 94 D C -0.339 175.899 176.300 -0.103 0.000 1.333 94 D CA -0.547 53.451 54.000 -0.003 0.000 0.920 94 D CB 0.689 41.550 40.800 0.102 0.000 1.554 94 D HN 0.110 nan 8.370 nan 0.000 0.579 95 W N 2.327 123.610 121.300 -0.028 0.000 2.699 95 W HA 0.083 4.742 4.660 -0.000 0.000 0.249 95 W C 1.428 177.755 176.519 -0.320 0.000 1.280 95 W CA -0.080 57.146 57.345 -0.199 0.000 1.345 95 W CB 0.057 29.314 29.460 -0.338 0.000 1.128 95 W HN 0.381 nan 8.180 nan 0.000 0.642 96 F N -0.061 119.960 119.950 0.118 0.000 2.732 96 F HA 0.123 4.650 4.527 -0.000 0.000 0.303 96 F C 1.821 177.572 175.800 -0.082 0.000 1.110 96 F CA 0.470 58.442 58.000 -0.046 0.000 1.355 96 F CB -0.311 38.555 39.000 -0.225 0.000 1.081 96 F HN -0.224 nan 8.300 nan 0.000 0.565 97 K N -0.514 119.948 120.400 0.103 0.000 2.155 97 K HA -0.124 4.195 4.320 -0.000 0.000 0.203 97 K C 1.031 177.653 176.600 0.037 0.000 1.052 97 K CA 0.366 56.673 56.287 0.034 0.000 0.948 97 K CB -0.267 32.240 32.500 0.012 0.000 0.728 97 K HN 0.297 nan 8.250 nan 0.000 0.448 98 H N 1.615 120.684 119.070 -0.002 0.000 3.038 98 H HA -0.022 4.534 4.556 -0.000 0.000 0.338 98 H C -0.512 174.847 175.328 0.052 0.000 1.041 98 H CA 0.606 56.667 56.048 0.023 0.000 1.394 98 H CB 0.520 30.306 29.762 0.039 0.000 1.357 98 H HN -0.073 nan 8.280 nan 0.000 0.600 99 R N 3.540 123.720 120.500 -0.533 0.000 2.533 99 R HA 0.067 4.407 4.340 -0.000 0.000 0.288 99 R C -1.144 174.983 176.300 -0.289 0.000 1.039 99 R CA -0.893 55.052 56.100 -0.259 0.000 0.909 99 R CB 1.418 31.668 30.300 -0.084 0.000 1.195 99 R HN 0.739 nan 8.270 nan 0.000 0.438 100 D N 3.915 124.251 120.400 -0.106 0.000 2.358 100 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 100 D C -1.508 174.830 176.300 0.062 0.000 1.223 100 D CA -1.894 52.101 54.000 -0.008 0.000 0.886 100 D CB 1.366 42.128 40.800 -0.064 0.000 1.120 100 D HN 0.109 nan 8.370 nan 0.000 0.482 101 P HA -0.069 nan 4.420 nan 0.000 0.221 101 P C 1.136 178.429 177.300 -0.013 0.000 1.145 101 P CA 0.868 64.072 63.100 0.173 0.000 0.795 101 P CB 0.208 32.010 31.700 0.169 0.000 0.775 102 L N -1.741 119.457 121.223 -0.042 0.000 2.591 102 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 102 L C 0.487 177.229 176.870 -0.214 0.000 1.133 102 L CA 0.017 54.799 54.840 -0.096 0.000 0.880 102 L CB -0.466 41.585 42.059 -0.013 0.000 1.033 102 L HN -0.098 nan 8.230 nan 0.000 0.450 103 R N 0.713 120.964 120.500 -0.415 0.000 3.333 103 R HA -0.179 4.161 4.340 -0.000 0.000 0.256 103 R C -0.332 175.666 176.300 -0.503 0.000 1.010 103 R CA 0.359 55.939 56.100 -0.868 0.000 0.680 103 R CB -1.848 28.197 30.300 -0.424 0.000 1.102 103 R HN 0.393 nan 8.270 nan 0.000 0.440 104 R N 1.733 122.061 120.500 -0.288 0.000 2.210 104 R HA 0.176 4.516 4.340 -0.000 0.000 0.338 104 R C 0.567 177.146 176.300 0.466 0.000 1.062 104 R CA -0.234 55.928 56.100 0.102 0.000 0.902 104 R CB 0.486 30.890 30.300 0.173 0.000 1.050 104 R HN 0.287 nan 8.270 nan 0.000 0.461 105 W N 2.256 123.751 121.300 0.325 0.000 2.767 105 W HA 0.251 4.911 4.660 -0.000 0.000 0.375 105 W C 1.142 177.906 176.519 0.409 0.000 1.461 105 W CA -0.943 56.644 57.345 0.404 0.000 1.415 105 W CB -0.372 29.285 29.460 0.329 0.000 1.581 105 W HN 0.496 nan 8.180 nan 0.000 0.672 106 H N 0.860 120.214 119.070 0.474 0.000 2.319 106 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 106 H C 2.094 177.326 175.328 -0.159 0.000 1.097 106 H CA 3.202 59.384 56.048 0.223 0.000 1.285 106 H CB -0.391 29.521 29.762 0.250 0.000 1.368 106 H HN 0.531 nan 8.280 nan 0.000 0.495 107 A N 1.320 123.877 122.820 -0.438 0.000 1.851 107 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 107 A C -0.062 177.193 177.584 -0.549 0.000 1.195 107 A CA 1.878 53.561 52.037 -0.590 0.000 0.622 107 A CB -1.514 16.869 19.000 -1.028 0.000 0.831 107 A HN 0.424 nan 8.150 nan 0.000 0.444 108 P HA -0.154 nan 4.420 nan 0.000 0.218 108 P C 1.403 178.515 177.300 -0.314 0.000 1.149 108 P CA 1.207 64.057 63.100 -0.417 0.000 0.817 108 P CB -0.159 31.314 31.700 -0.378 0.000 0.785 109 Y N 1.144 121.148 120.300 -0.494 0.000 2.114 109 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 109 Y C 2.043 177.637 175.900 -0.509 0.000 1.143 109 Y CA 1.538 59.274 58.100 -0.607 0.000 1.135 109 Y CB -1.045 36.748 38.460 -1.113 0.000 0.980 109 Y HN -0.186 nan 8.280 nan 0.000 0.499 110 V N -0.806 118.777 119.914 -0.552 0.000 2.667 110 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 110 V C 2.238 178.149 176.094 -0.305 0.000 1.065 110 V CA 2.015 64.037 62.300 -0.462 0.000 1.083 110 V CB -0.928 30.716 31.823 -0.299 0.000 0.692 110 V HN 0.375 nan 8.190 nan 0.000 0.468 111 K N 0.638 120.878 120.400 -0.267 0.000 2.026 111 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 111 K C 1.870 178.370 176.600 -0.167 0.000 1.048 111 K CA 2.244 58.424 56.287 -0.178 0.000 0.929 111 K CB -0.306 32.092 32.500 -0.170 0.000 0.713 111 K HN 0.505 nan 8.250 nan 0.000 0.439 112 D N 0.492 120.758 120.400 -0.223 0.000 2.117 112 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 112 D C 1.770 177.972 176.300 -0.165 0.000 0.987 112 D CA 1.148 55.041 54.000 -0.178 0.000 0.829 112 D CB -0.056 40.628 40.800 -0.193 0.000 0.961 112 D HN 0.242 nan 8.370 nan 0.000 0.460 113 K N 0.404 120.624 120.400 -0.300 0.000 2.097 113 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 113 K C 1.942 178.513 176.600 -0.048 0.000 1.049 113 K CA 1.072 57.221 56.287 -0.229 0.000 0.933 113 K CB 0.004 32.242 32.500 -0.437 0.000 0.717 113 K HN 0.045 nan 8.250 nan 0.000 0.442 114 A N 1.322 124.112 122.820 -0.050 0.000 1.898 114 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 114 A C 1.781 179.442 177.584 0.129 0.000 1.181 114 A CA 1.606 53.691 52.037 0.080 0.000 0.620 114 A CB -0.418 18.602 19.000 0.034 0.000 0.819 114 A HN 0.445 nan 8.150 nan 0.000 0.442 115 E N -0.226 120.008 120.200 0.056 0.000 2.077 115 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 115 E C 1.962 178.651 176.600 0.148 0.000 0.989 115 E CA 1.457 57.898 56.400 0.067 0.000 0.800 115 E CB -0.206 29.497 29.700 0.004 0.000 0.746 115 E HN 0.744 nan 8.360 nan 0.000 0.452 116 E N 0.294 120.587 120.200 0.156 0.000 2.110 116 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 116 E C 1.633 178.452 176.600 0.364 0.000 0.988 116 E CA 0.838 57.378 56.400 0.233 0.000 0.804 116 E CB -0.173 29.640 29.700 0.189 0.000 0.745 116 E HN 0.431 nan 8.360 nan 0.000 0.458 117 W N 1.553 122.906 121.300 0.089 0.000 2.378 117 W HA -0.174 4.486 4.660 -0.000 0.000 0.313 117 W C 1.914 178.489 176.519 0.094 0.000 1.197 117 W CA 0.707 58.103 57.345 0.085 0.000 1.304 117 W CB 0.078 29.563 29.460 0.041 0.000 1.148 117 W HN -0.046 nan 8.180 nan 0.000 0.494 118 R N -0.574 119.990 120.500 0.107 0.000 2.096 118 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 118 R C 2.098 178.410 176.300 0.019 0.000 1.127 118 R CA 1.644 57.695 56.100 -0.082 0.000 0.968 118 R CB -1.302 28.994 30.300 -0.006 0.000 0.861 118 R HN 0.308 nan 8.270 nan 0.000 0.440 119 Y N 2.061 122.376 120.300 0.025 0.000 2.242 119 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 119 Y C 2.184 178.155 175.900 0.118 0.000 1.137 119 Y CA 1.327 59.466 58.100 0.065 0.000 1.181 119 Y CB -0.389 38.127 38.460 0.093 0.000 0.989 119 Y HN -0.101 nan 8.280 nan 0.000 0.527 120 T N 0.249 114.856 114.554 0.088 0.000 2.708 120 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 120 T C 1.746 176.342 174.700 -0.174 0.000 1.037 120 T CA 1.672 63.805 62.100 0.055 0.000 1.146 120 T CB -0.485 68.604 68.868 0.369 0.000 0.865 120 T HN 0.520 nan 8.240 nan 0.000 0.435 121 D N 0.483 120.725 120.400 -0.264 0.000 2.117 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 121 D C 2.353 178.493 176.300 -0.266 0.000 0.987 121 D CA 1.040 54.831 54.000 -0.349 0.000 0.829 121 D CB 0.019 40.518 40.800 -0.501 0.000 0.961 121 D HN 0.215 nan 8.370 nan 0.000 0.460 122 R N -0.814 119.557 120.500 -0.215 0.000 2.075 122 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 122 R C 2.322 178.476 176.300 -0.243 0.000 1.126 122 R CA 1.143 57.143 56.100 -0.165 0.000 0.963 122 R CB -0.568 29.702 30.300 -0.049 0.000 0.858 122 R HN 0.201 nan 8.270 nan 0.000 0.435 123 F N 0.988 120.602 119.950 -0.559 0.000 2.095 123 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 123 F C 1.566 177.042 175.800 -0.540 0.000 1.104 123 F CA 1.576 59.162 58.000 -0.690 0.000 1.232 123 F CB -0.361 37.868 39.000 -1.284 0.000 0.987 123 F HN -0.056 nan 8.300 nan 0.000 0.475 124 L N -0.037 120.691 121.223 -0.824 0.000 2.083 124 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 124 L C 2.500 179.153 176.870 -0.361 0.000 1.083 124 L CA 1.505 55.818 54.840 -0.879 0.000 0.752 124 L CB -0.864 40.696 42.059 -0.832 0.000 0.899 124 L HN 0.272 nan 8.230 nan 0.000 0.433 125 Q N -0.470 119.179 119.800 -0.252 0.000 2.230 125 Q HA -0.093 4.246 4.340 -0.000 0.000 0.202 125 Q C 2.276 178.202 176.000 -0.122 0.000 0.963 125 Q CA 1.190 56.925 55.803 -0.112 0.000 0.866 125 Q CB -0.187 28.488 28.738 -0.104 0.000 0.931 125 Q HN 0.599 nan 8.270 nan 0.000 0.452 126 G N -0.347 108.329 108.800 -0.207 0.000 2.426 126 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 126 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 126 G C 1.122 175.910 174.900 -0.187 0.000 1.156 126 G CA 0.161 45.158 45.100 -0.171 0.000 0.802 126 G HN 0.321 nan 8.290 nan 0.000 0.534 127 Y N 2.787 122.799 120.300 -0.480 0.000 2.145 127 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 127 Y C 3.193 179.010 175.900 -0.138 0.000 1.145 127 Y CA 2.172 60.023 58.100 -0.414 0.000 1.148 127 Y CB -0.098 37.901 38.460 -0.769 0.000 0.981 127 Y HN 0.312 nan 8.280 nan 0.000 0.507 128 S N 0.244 116.050 115.700 0.176 0.000 2.368 128 S HA -0.194 4.275 4.470 -0.000 0.000 0.225 128 S C 2.208 176.780 174.600 -0.046 0.000 1.030 128 S CA 0.950 59.215 58.200 0.109 0.000 0.999 128 S CB -1.153 62.148 63.200 0.169 0.000 0.844 128 S HN 0.494 nan 8.310 nan 0.000 0.459 129 A N 1.532 124.319 122.820 -0.055 0.000 2.015 129 A HA -0.033 4.286 4.320 -0.000 0.000 0.219 129 A C 1.879 179.406 177.584 -0.096 0.000 1.163 129 A CA 1.606 53.601 52.037 -0.069 0.000 0.646 129 A CB -0.788 18.177 19.000 -0.060 0.000 0.806 129 A HN 0.501 nan 8.150 nan 0.000 0.448 130 D N -1.341 118.977 120.400 -0.137 0.000 2.355 130 D HA 0.208 4.848 4.640 -0.000 0.000 0.218 130 D C 1.326 177.513 176.300 -0.187 0.000 1.004 130 D CA 1.052 54.959 54.000 -0.154 0.000 0.880 130 D CB -0.175 40.521 40.800 -0.174 0.000 0.911 130 D HN 0.484 nan 8.370 nan 0.000 0.528 131 G N 1.121 109.796 108.800 -0.209 0.000 2.225 131 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 131 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 131 G C 0.934 175.678 174.900 -0.261 0.000 1.024 131 G CA 0.639 45.620 45.100 -0.197 0.000 0.784 131 G HN 0.440 nan 8.290 nan 0.000 0.507 132 Q N -1.164 118.348 119.800 -0.479 0.000 2.437 132 Q HA 0.041 4.380 4.340 -0.000 0.000 0.210 132 Q C 2.522 178.321 176.000 -0.335 0.000 0.972 132 Q CA 0.992 56.495 55.803 -0.499 0.000 0.903 132 Q CB -0.044 28.209 28.738 -0.808 0.000 0.967 132 Q HN 0.681 nan 8.270 nan 0.000 0.486 133 I N 0.925 121.337 120.570 -0.264 0.000 2.493 133 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 133 I C 1.786 177.922 176.117 0.031 0.000 1.160 133 I CA 1.218 62.536 61.300 0.031 0.000 1.445 133 I CB -0.050 37.991 38.000 0.069 0.000 1.086 133 I HN 0.012 nan 8.210 nan 0.000 0.433 134 R N 0.542 121.026 120.500 -0.026 0.000 2.117 134 R HA -0.109 4.231 4.340 -0.000 0.000 0.243 134 R C 1.890 178.206 176.300 0.027 0.000 1.143 134 R CA 1.445 57.544 56.100 -0.002 0.000 0.968 134 R CB -0.591 29.693 30.300 -0.028 0.000 0.863 134 R HN 0.461 nan 8.270 nan 0.000 0.444 135 A N 0.367 123.203 122.820 0.026 0.000 2.337 135 A HA 0.129 4.448 4.320 -0.000 0.000 0.227 135 A C 0.711 178.351 177.584 0.094 0.000 1.259 135 A CA -0.283 51.782 52.037 0.046 0.000 0.870 135 A CB -0.111 18.902 19.000 0.022 0.000 0.927 135 A HN 0.176 nan 8.150 nan 0.000 0.497 136 M N 1.394 121.076 119.600 0.136 0.000 2.180 136 M HA 0.143 4.623 4.480 -0.000 0.000 0.358 136 M C -0.012 176.425 176.300 0.227 0.000 1.233 136 M CA -0.437 54.988 55.300 0.209 0.000 1.114 136 M CB 0.408 33.169 32.600 0.267 0.000 1.594 136 M HN 0.367 nan 8.290 nan 0.000 0.467 137 N N 6.197 125.066 118.700 0.282 0.000 2.411 137 N HA 0.025 4.764 4.740 -0.000 0.000 0.265 137 N C -2.152 173.545 175.510 0.313 0.000 1.266 137 N CA -0.818 52.416 53.050 0.307 0.000 0.889 137 N CB 1.052 39.805 38.487 0.442 0.000 1.069 137 N HN 0.452 nan 8.380 nan 0.000 0.476 138 P HA -0.110 nan 4.420 nan 0.000 0.215 138 P C 1.110 178.544 177.300 0.223 0.000 1.157 138 P CA 1.632 64.858 63.100 0.210 0.000 0.874 138 P CB 0.189 31.985 31.700 0.159 0.000 0.790 139 T N -1.519 113.174 114.554 0.232 0.000 2.708 139 T HA -0.187 4.162 4.350 -0.000 0.000 0.266 139 T C 1.429 176.305 174.700 0.294 0.000 1.037 139 T CA 0.963 63.203 62.100 0.234 0.000 1.146 139 T CB -0.937 68.078 68.868 0.245 0.000 0.865 139 T HN 0.288 nan 8.240 nan 0.000 0.435 140 W N 2.921 124.267 121.300 0.078 0.000 2.335 140 W HA -0.164 4.495 4.660 -0.000 0.000 0.311 140 W C 2.388 179.049 176.519 0.237 0.000 1.213 140 W CA 1.399 58.752 57.345 0.012 0.000 1.274 140 W CB -0.396 28.854 29.460 -0.350 0.000 1.148 140 W HN 0.170 nan 8.180 nan 0.000 0.498 141 R N 0.611 121.257 120.500 0.245 0.000 2.070 141 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 141 R C 1.791 178.230 176.300 0.232 0.000 1.138 141 R CA 2.338 58.570 56.100 0.220 0.000 0.936 141 R CB -0.813 29.661 30.300 0.291 0.000 0.839 141 R HN 0.003 nan 8.270 nan 0.000 0.429 142 D N -0.470 120.056 120.400 0.208 0.000 2.269 142 D HA -0.131 4.508 4.640 -0.000 0.000 0.208 142 D C 1.565 177.858 176.300 -0.011 0.000 0.963 142 D CA 1.072 55.142 54.000 0.117 0.000 0.864 142 D CB 0.140 40.990 40.800 0.083 0.000 0.936 142 D HN 0.532 nan 8.370 nan 0.000 0.505 143 E N -0.736 119.455 120.200 -0.014 0.000 2.134 143 E HA -0.022 4.327 4.350 -0.000 0.000 0.194 143 E C 1.569 178.014 176.600 -0.257 0.000 0.937 143 E CA 0.022 56.319 56.400 -0.171 0.000 0.874 143 E CB 0.010 29.590 29.700 -0.200 0.000 0.853 143 E HN 0.027 nan 8.360 nan 0.000 0.471 144 F N 0.820 120.715 119.950 -0.092 0.000 2.234 144 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 144 F C 2.131 177.890 175.800 -0.068 0.000 1.089 144 F CA 0.356 58.290 58.000 -0.109 0.000 1.343 144 F CB 0.045 38.584 39.000 -0.767 0.000 1.040 144 F HN 0.140 nan 8.300 nan 0.000 0.498 145 I N -0.047 120.467 120.570 -0.095 0.000 2.235 145 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 145 I C 2.321 178.573 176.117 0.224 0.000 1.085 145 I CA 1.130 62.496 61.300 0.109 0.000 1.378 145 I CB -1.464 36.598 38.000 0.104 0.000 1.076 145 I HN 0.253 nan 8.210 nan 0.000 0.415 146 N N 1.117 119.925 118.700 0.180 0.000 2.084 146 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 146 N C 2.139 177.633 175.510 -0.027 0.000 1.030 146 N CA 1.442 54.557 53.050 0.109 0.000 0.849 146 N CB 0.349 38.775 38.487 -0.101 0.000 1.012 146 N HN 0.324 nan 8.380 nan 0.000 0.423 147 R N -0.989 119.432 120.500 -0.132 0.000 2.062 147 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 147 R C 1.931 178.094 176.300 -0.228 0.000 1.161 147 R CA 0.692 56.611 56.100 -0.302 0.000 0.994 147 R CB -0.315 29.609 30.300 -0.626 0.000 0.888 147 R HN 0.213 nan 8.270 nan 0.000 0.442 148 Y N -0.914 119.507 120.300 0.202 0.000 2.243 148 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 148 Y C 2.226 178.454 175.900 0.547 0.000 1.124 148 Y CA 0.992 59.379 58.100 0.478 0.000 1.159 148 Y CB -0.341 38.405 38.460 0.476 0.000 1.008 148 Y HN 0.286 nan 8.280 nan 0.000 0.527 149 W N 0.978 122.376 121.300 0.164 0.000 2.409 149 W HA -0.094 4.566 4.660 -0.000 0.000 0.299 149 W C 2.075 178.554 176.519 -0.067 0.000 1.203 149 W CA 1.163 58.299 57.345 -0.348 0.000 1.298 149 W CB -0.397 28.768 29.460 -0.491 0.000 1.127 149 W HN 0.158 nan 8.180 nan 0.000 0.528 150 G N 0.920 109.721 108.800 0.002 0.000 2.440 150 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 150 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 150 G C 1.619 176.462 174.900 -0.096 0.000 1.154 150 G CA 1.626 46.653 45.100 -0.123 0.000 0.767 150 G HN 0.368 nan 8.290 nan 0.000 0.552 151 A N 0.152 122.995 122.820 0.039 0.000 1.972 151 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 151 A C 2.118 179.579 177.584 -0.205 0.000 1.169 151 A CA 1.424 53.503 52.037 0.069 0.000 0.635 151 A CB -0.523 18.565 19.000 0.147 0.000 0.810 151 A HN 0.391 nan 8.150 nan 0.000 0.446 152 F N 1.091 120.770 119.950 -0.451 0.000 2.408 152 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 152 F C 1.765 177.180 175.800 -0.642 0.000 1.090 152 F CA 1.141 58.813 58.000 -0.547 0.000 1.427 152 F CB -0.260 38.485 39.000 -0.425 0.000 1.070 152 F HN 0.294 nan 8.300 nan 0.000 0.549 153 L N -1.536 119.263 121.223 -0.707 0.000 2.131 153 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 153 L C 1.833 178.153 176.870 -0.917 0.000 1.092 153 L CA 1.803 56.147 54.840 -0.827 0.000 0.759 153 L CB -1.938 39.630 42.059 -0.818 0.000 0.903 153 L HN -0.000 nan 8.230 nan 0.000 0.435 154 F N 0.592 119.982 119.950 -0.933 0.000 2.293 154 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 154 F C 2.614 177.708 175.800 -1.176 0.000 1.086 154 F CA 1.440 58.780 58.000 -1.100 0.000 1.375 154 F CB -0.855 37.077 39.000 -1.781 0.000 1.045 154 F HN 0.352 nan 8.300 nan 0.000 0.516 155 N N 0.742 118.685 118.700 -1.261 0.000 2.080 155 N HA -0.178 4.562 4.740 -0.000 0.000 0.189 155 N C 1.736 176.960 175.510 -0.476 0.000 1.036 155 N CA 1.472 54.076 53.050 -0.745 0.000 0.846 155 N CB -0.013 38.082 38.487 -0.653 0.000 1.015 155 N HN 0.194 nan 8.380 nan 0.000 0.423 156 E N 0.076 119.870 120.200 -0.678 0.000 2.110 156 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 156 E C 1.742 178.207 176.600 -0.225 0.000 0.988 156 E CA 0.662 56.824 56.400 -0.397 0.000 0.804 156 E CB -0.633 28.812 29.700 -0.425 0.000 0.745 156 E HN 0.535 nan 8.360 nan 0.000 0.458 157 Y N 1.454 121.513 120.300 -0.401 0.000 2.181 157 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 157 Y C 2.360 178.136 175.900 -0.206 0.000 1.146 157 Y CA 1.776 59.710 58.100 -0.277 0.000 1.164 157 Y CB -0.624 37.609 38.460 -0.379 0.000 0.982 157 Y HN 0.017 nan 8.280 nan 0.000 0.515 158 G N 0.271 108.912 108.800 -0.264 0.000 2.418 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 158 G C 1.691 176.345 174.900 -0.410 0.000 1.158 158 G CA 1.089 45.993 45.100 -0.327 0.000 0.771 158 G HN 0.443 nan 8.290 nan 0.000 0.545 159 L N -0.384 120.718 121.223 -0.201 0.000 2.083 159 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 159 L C 2.586 179.423 176.870 -0.056 0.000 1.083 159 L CA 1.070 55.842 54.840 -0.113 0.000 0.752 159 L CB -0.529 41.533 42.059 0.005 0.000 0.899 159 L HN 0.301 nan 8.230 nan 0.000 0.433 160 F N 1.677 121.464 119.950 -0.271 0.000 2.069 160 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 160 F C 2.042 177.643 175.800 -0.331 0.000 1.113 160 F CA 2.051 59.886 58.000 -0.276 0.000 1.214 160 F CB -0.740 38.030 39.000 -0.383 0.000 0.978 160 F HN 0.047 nan 8.300 nan 0.000 0.474 161 N N 0.240 118.140 118.700 -1.334 0.000 2.289 161 N HA -0.108 4.631 4.740 -0.000 0.000 0.184 161 N C 1.835 176.676 175.510 -1.115 0.000 1.016 161 N CA 0.877 52.956 53.050 -1.619 0.000 0.872 161 N CB -0.338 36.730 38.487 -2.365 0.000 0.973 161 N HN 0.460 nan 8.380 nan 0.000 0.433 162 A N -0.047 122.317 122.820 -0.761 0.000 2.178 162 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 162 A C 1.089 178.470 177.584 -0.337 0.000 1.157 162 A CA 1.229 53.026 52.037 -0.399 0.000 0.689 162 A CB -0.511 18.287 19.000 -0.336 0.000 0.787 162 A HN 0.375 nan 8.150 nan 0.000 0.465 163 H N -0.484 118.381 119.070 -0.341 0.000 2.548 163 H HA 0.042 4.598 4.556 -0.000 0.000 0.265 163 H C 2.406 177.613 175.328 -0.202 0.000 0.969 163 H CA 0.787 56.727 56.048 -0.181 0.000 1.155 163 H CB 0.131 29.830 29.762 -0.104 0.000 1.394 163 H HN 0.652 nan 8.280 nan 0.000 0.570 164 S N 0.199 115.781 115.700 -0.196 0.000 2.359 164 S HA -0.313 4.157 4.470 -0.000 0.000 0.224 164 S C 2.087 176.641 174.600 -0.077 0.000 1.035 164 S CA 1.518 59.625 58.200 -0.155 0.000 1.018 164 S CB -0.224 62.870 63.200 -0.177 0.000 0.876 164 S HN 0.560 nan 8.310 nan 0.000 0.448 165 Q N 1.485 121.248 119.800 -0.062 0.000 2.124 165 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 165 Q C 2.238 178.226 176.000 -0.019 0.000 0.977 165 Q CA 1.534 57.319 55.803 -0.030 0.000 0.850 165 Q CB -0.892 27.828 28.738 -0.030 0.000 0.901 165 Q HN 0.720 nan 8.270 nan 0.000 0.429 166 G N 0.057 108.861 108.800 0.006 0.000 2.422 166 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 166 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 166 G C 1.418 176.224 174.900 -0.156 0.000 1.140 166 G CA 0.694 45.789 45.100 -0.009 0.000 0.775 166 G HN 0.479 nan 8.290 nan 0.000 0.545 167 A N 0.682 123.445 122.820 -0.094 0.000 1.972 167 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 167 A C 2.309 179.831 177.584 -0.104 0.000 1.169 167 A CA 2.099 54.069 52.037 -0.112 0.000 0.635 167 A CB -0.273 18.686 19.000 -0.070 0.000 0.810 167 A HN 0.350 nan 8.150 nan 0.000 0.446 168 R N -0.284 120.168 120.500 -0.081 0.000 2.112 168 R HA 0.050 4.390 4.340 -0.000 0.000 0.216 168 R C 1.342 177.644 176.300 0.004 0.000 1.080 168 R CA 1.497 57.575 56.100 -0.036 0.000 0.996 168 R CB -0.135 30.144 30.300 -0.034 0.000 0.902 168 R HN 0.393 nan 8.270 nan 0.000 0.449 169 E N 0.571 120.672 120.200 -0.164 0.000 2.452 169 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 169 E C 0.079 176.077 176.600 -1.004 0.000 1.022 169 E CA 0.491 56.707 56.400 -0.306 0.000 0.890 169 E CB 0.235 29.797 29.700 -0.231 0.000 0.918 169 E HN 0.338 nan 8.360 nan 0.000 0.496 170 A N 1.537 123.577 122.820 -1.300 0.000 2.587 170 A HA -0.029 4.290 4.320 -0.000 0.000 0.235 170 A C 1.011 177.723 177.584 -1.454 0.000 1.044 170 A CA 0.291 51.156 52.037 -1.954 0.000 0.754 170 A CB -0.004 18.318 19.000 -1.130 0.000 0.968 170 A HN 0.239 nan 8.150 nan 0.000 0.509 171 L N 1.999 122.379 121.223 -1.406 0.000 2.627 171 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 171 L C 0.772 177.077 176.870 -0.941 0.000 1.150 171 L CA 0.678 54.864 54.840 -1.090 0.000 0.917 171 L CB -0.907 40.408 42.059 -1.240 0.000 1.104 171 L HN 0.866 nan 8.230 nan 0.000 0.445 172 S N -3.414 111.778 115.700 -0.846 0.000 2.587 172 S HA 0.201 4.670 4.470 -0.000 0.000 0.269 172 S C -0.050 174.248 174.600 -0.503 0.000 1.154 172 S CA -0.606 57.133 58.200 -0.769 0.000 0.824 172 S CB 1.477 64.181 63.200 -0.826 0.000 1.118 172 S HN 0.152 nan 8.310 nan 0.000 0.462 173 D N 1.570 121.791 120.400 -0.297 0.000 2.097 173 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 173 D C 2.145 178.332 176.300 -0.188 0.000 0.989 173 D CA 1.608 55.485 54.000 -0.206 0.000 0.827 173 D CB -0.923 39.823 40.800 -0.089 0.000 0.966 173 D HN 0.609 nan 8.370 nan 0.000 0.456 174 V N -0.081 119.762 119.914 -0.119 0.000 2.392 174 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 174 V C 2.447 178.561 176.094 0.033 0.000 1.059 174 V CA 2.311 64.591 62.300 -0.033 0.000 1.051 174 V CB -1.886 29.943 31.823 0.010 0.000 0.658 174 V HN 0.474 nan 8.190 nan 0.000 0.455 175 T N -0.850 113.675 114.554 -0.049 0.000 2.896 175 T HA -0.167 4.183 4.350 -0.000 0.000 0.263 175 T C 2.036 176.542 174.700 -0.325 0.000 1.050 175 T CA 1.338 63.352 62.100 -0.143 0.000 1.140 175 T CB -0.455 68.363 68.868 -0.084 0.000 0.877 175 T HN 0.568 nan 8.240 nan 0.000 0.457 176 R N 0.913 121.191 120.500 -0.369 0.000 2.073 176 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 176 R C 2.259 178.292 176.300 -0.445 0.000 1.134 176 R CA 1.482 57.343 56.100 -0.399 0.000 0.952 176 R CB -0.739 29.337 30.300 -0.374 0.000 0.850 176 R HN 0.325 nan 8.270 nan 0.000 0.433 177 V N 0.446 120.085 119.914 -0.458 0.000 2.295 177 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 177 V C 2.333 177.848 176.094 -0.965 0.000 1.049 177 V CA 2.123 63.994 62.300 -0.715 0.000 1.024 177 V CB -0.439 31.076 31.823 -0.514 0.000 0.648 177 V HN 0.392 nan 8.190 nan 0.000 0.447 178 S N -0.048 115.250 115.700 -0.670 0.000 2.359 178 S HA -0.174 4.295 4.470 -0.000 0.000 0.224 178 S C 1.886 175.623 174.600 -1.438 0.000 1.035 178 S CA 1.584 59.264 58.200 -0.867 0.000 1.018 178 S CB -0.384 62.459 63.200 -0.594 0.000 0.876 178 S HN 0.353 nan 8.310 nan 0.000 0.448 179 L N 1.414 121.977 121.223 -1.099 0.000 2.046 179 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 179 L C 2.555 179.258 176.870 -0.279 0.000 1.077 179 L CA 1.658 56.118 54.840 -0.633 0.000 0.747 179 L CB -0.967 40.954 42.059 -0.230 0.000 0.896 179 L HN 0.296 nan 8.230 nan 0.000 0.432 180 A N -1.051 121.547 122.820 -0.371 0.000 1.902 180 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 180 A C 2.303 179.854 177.584 -0.056 0.000 1.181 180 A CA 1.610 53.517 52.037 -0.217 0.000 0.623 180 A CB -0.956 17.846 19.000 -0.330 0.000 0.818 180 A HN 0.421 nan 8.150 nan 0.000 0.443 181 F N -1.937 117.789 119.950 -0.373 0.000 2.234 181 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 181 F C 2.293 178.088 175.800 -0.008 0.000 1.087 181 F CA 0.059 57.821 58.000 -0.397 0.000 1.340 181 F CB -0.221 38.374 39.000 -0.674 0.000 1.031 181 F HN 0.347 nan 8.300 nan 0.000 0.500 182 W N 0.711 122.056 121.300 0.076 0.000 2.381 182 W HA -0.009 4.651 4.660 -0.000 0.000 0.301 182 W C 2.512 178.961 176.519 -0.118 0.000 1.205 182 W CA 1.015 58.366 57.345 0.009 0.000 1.285 182 W CB -1.764 27.692 29.460 -0.006 0.000 1.133 182 W HN -0.035 nan 8.180 nan 0.000 0.521 183 G N -0.411 108.300 108.800 -0.148 0.000 2.404 183 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 183 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 183 G C 1.480 176.498 174.900 0.196 0.000 1.174 183 G CA 0.665 45.540 45.100 -0.375 0.000 0.780 183 G HN 0.111 nan 8.290 nan 0.000 0.537 184 F N 1.843 121.852 119.950 0.098 0.000 2.171 184 F HA -0.024 4.502 4.527 -0.000 0.000 0.300 184 F C 2.131 177.951 175.800 0.034 0.000 1.090 184 F CA 1.476 59.537 58.000 0.101 0.000 1.293 184 F CB -0.058 39.041 39.000 0.165 0.000 1.013 184 F HN 0.090 nan 8.300 nan 0.000 0.486 185 D N -0.312 120.175 120.400 0.144 0.000 2.219 185 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 185 D C 2.228 178.561 176.300 0.054 0.000 0.970 185 D CA 0.759 54.755 54.000 -0.007 0.000 0.851 185 D CB -0.072 40.728 40.800 -0.001 0.000 0.943 185 D HN 0.094 nan 8.370 nan 0.000 0.488 186 K N 0.425 120.866 120.400 0.068 0.000 2.057 186 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 186 K C 2.089 178.618 176.600 -0.118 0.000 1.050 186 K CA 0.255 56.571 56.287 0.049 0.000 0.935 186 K CB -0.528 32.036 32.500 0.106 0.000 0.715 186 K HN 0.210 nan 8.250 nan 0.000 0.439 187 I N 2.105 122.490 120.570 -0.308 0.000 2.315 187 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 187 I C 1.838 177.668 176.117 -0.478 0.000 1.117 187 I CA 1.571 62.503 61.300 -0.613 0.000 1.404 187 I CB -0.358 36.878 38.000 -1.273 0.000 1.071 187 I HN 0.096 nan 8.210 nan 0.000 0.419 188 D N 0.526 120.661 120.400 -0.441 0.000 2.097 188 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 188 D C 2.165 178.368 176.300 -0.161 0.000 0.989 188 D CA 1.821 55.621 54.000 -0.335 0.000 0.827 188 D CB -0.234 40.409 40.800 -0.261 0.000 0.966 188 D HN 0.495 nan 8.370 nan 0.000 0.456 189 I N 0.501 121.037 120.570 -0.056 0.000 2.226 189 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 189 I C 2.538 178.546 176.117 -0.182 0.000 1.100 189 I CA 1.057 62.341 61.300 -0.027 0.000 1.374 189 I CB -0.333 37.703 38.000 0.059 0.000 1.057 189 I HN 0.009 nan 8.210 nan 0.000 0.413 190 A N 0.293 122.952 122.820 -0.269 0.000 1.933 190 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 190 A C 2.246 179.592 177.584 -0.397 0.000 1.175 190 A CA 1.622 53.424 52.037 -0.392 0.000 0.628 190 A CB -0.588 18.183 19.000 -0.383 0.000 0.814 190 A HN 0.498 nan 8.150 nan 0.000 0.444 191 Q N -1.346 118.246 119.800 -0.347 0.000 2.230 191 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 191 Q C 1.924 177.757 176.000 -0.278 0.000 0.963 191 Q CA 1.050 56.658 55.803 -0.325 0.000 0.866 191 Q CB -0.160 28.375 28.738 -0.338 0.000 0.931 191 Q HN 0.528 nan 8.270 nan 0.000 0.452 192 M N -0.155 119.301 119.600 -0.241 0.000 2.349 192 M HA -0.031 4.448 4.480 -0.000 0.000 0.266 192 M C 1.978 178.020 176.300 -0.432 0.000 1.076 192 M CA 1.114 56.260 55.300 -0.256 0.000 1.126 192 M CB -0.383 32.201 32.600 -0.027 0.000 1.392 192 M HN 0.248 nan 8.290 nan 0.000 0.440 193 I N -0.138 120.222 120.570 -0.350 0.000 2.252 193 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 193 I C 2.578 178.505 176.117 -0.317 0.000 1.102 193 I CA 1.120 62.189 61.300 -0.385 0.000 1.385 193 I CB -0.377 37.222 38.000 -0.669 0.000 1.064 193 I HN 0.255 nan 8.210 nan 0.000 0.414 194 Q N 1.252 120.863 119.800 -0.315 0.000 2.119 194 Q HA -0.195 4.144 4.340 -0.000 0.000 0.201 194 Q C 2.054 177.962 176.000 -0.155 0.000 0.972 194 Q CA 1.596 57.266 55.803 -0.223 0.000 0.847 194 Q CB -0.455 28.133 28.738 -0.250 0.000 0.903 194 Q HN 0.423 nan 8.270 nan 0.000 0.433 195 L N 0.763 121.868 121.223 -0.198 0.000 2.013 195 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 195 L C 2.284 179.082 176.870 -0.120 0.000 1.073 195 L CA 2.478 57.244 54.840 -0.124 0.000 0.753 195 L CB -0.598 41.388 42.059 -0.122 0.000 0.890 195 L HN 0.462 nan 8.230 nan 0.000 0.432 196 E N -0.745 119.261 120.200 -0.323 0.000 2.077 196 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 196 E C 2.292 178.909 176.600 0.027 0.000 0.989 196 E CA 1.195 57.493 56.400 -0.171 0.000 0.800 196 E CB -0.057 29.502 29.700 -0.235 0.000 0.746 196 E HN 0.496 nan 8.360 nan 0.000 0.452 197 R N -0.452 120.065 120.500 0.028 0.000 2.092 197 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 197 R C 2.494 178.871 176.300 0.129 0.000 1.119 197 R CA 1.007 57.195 56.100 0.146 0.000 0.970 197 R CB -0.338 30.081 30.300 0.198 0.000 0.864 197 R HN 0.236 nan 8.270 nan 0.000 0.440 198 G N 0.525 109.376 108.800 0.085 0.000 2.408 198 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 198 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 198 G C 1.181 176.138 174.900 0.094 0.000 1.150 198 G CA 0.143 45.297 45.100 0.090 0.000 0.776 198 G HN 0.233 nan 8.290 nan 0.000 0.542 199 F N 1.247 121.165 119.950 -0.054 0.000 2.113 199 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 199 F C 2.416 178.137 175.800 -0.131 0.000 1.103 199 F CA 0.989 58.952 58.000 -0.062 0.000 1.248 199 F CB -0.294 38.684 39.000 -0.037 0.000 0.999 199 F HN 0.028 nan 8.300 nan 0.000 0.475 200 L N -0.013 121.051 121.223 -0.265 0.000 2.079 200 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 200 L C 2.726 179.252 176.870 -0.574 0.000 1.081 200 L CA 1.170 55.630 54.840 -0.634 0.000 0.752 200 L CB -1.129 40.230 42.059 -1.167 0.000 0.896 200 L HN 0.260 nan 8.230 nan 0.000 0.433 201 A N -0.237 122.421 122.820 -0.270 0.000 2.015 201 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 201 A C 2.311 179.872 177.584 -0.038 0.000 1.163 201 A CA 1.450 53.528 52.037 0.068 0.000 0.646 201 A CB -0.235 18.893 19.000 0.212 0.000 0.806 201 A HN 0.340 nan 8.150 nan 0.000 0.448 202 K N -0.428 119.886 120.400 -0.143 0.000 2.137 202 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 202 K C 1.631 178.104 176.600 -0.213 0.000 1.052 202 K CA 1.394 57.591 56.287 -0.151 0.000 0.961 202 K CB -0.164 32.245 32.500 -0.152 0.000 0.741 202 K HN 0.775 nan 8.250 nan 0.000 0.452 203 I N -2.469 117.888 120.570 -0.355 0.000 3.883 203 I HA 0.127 4.297 4.170 -0.000 0.000 0.326 203 I C -0.224 175.784 176.117 -0.181 0.000 1.283 203 I CA -0.148 60.969 61.300 -0.306 0.000 1.161 203 I CB 0.826 38.545 38.000 -0.468 0.000 1.012 203 I HN -0.316 nan 8.210 nan 0.000 0.421 204 V N 3.110 122.939 119.914 -0.142 0.000 2.380 204 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 204 V C -2.427 173.692 176.094 0.042 0.000 1.015 204 V CA -1.455 60.822 62.300 -0.037 0.000 0.834 204 V CB 1.150 32.958 31.823 -0.025 0.000 1.009 204 V HN 0.053 nan 8.190 nan 0.000 0.428 205 P HA 0.226 nan 4.420 nan 0.000 0.261 205 P C 1.081 178.425 177.300 0.073 0.000 1.183 205 P CA 1.551 64.676 63.100 0.042 0.000 0.761 205 P CB 0.618 32.331 31.700 0.022 0.000 0.785 206 G N 2.743 111.586 108.800 0.072 0.000 2.241 206 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 206 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 206 G C 0.067 175.016 174.900 0.081 0.000 0.998 206 G CA -0.511 44.625 45.100 0.061 0.000 0.621 206 G HN 0.536 nan 8.290 nan 0.000 0.519 207 F N 2.764 122.709 119.950 -0.009 0.000 2.506 207 F HA 0.515 5.041 4.527 -0.000 0.000 0.371 207 F C 0.277 176.069 175.800 -0.012 0.000 1.078 207 F CA -0.439 57.557 58.000 -0.007 0.000 1.195 207 F CB 0.794 39.791 39.000 -0.004 0.000 1.099 207 F HN 0.044 nan 8.300 nan 0.000 0.548 208 D N 5.346 125.579 120.400 -0.279 0.000 2.317 208 D HA 0.060 4.700 4.640 -0.000 0.000 0.234 208 D C 0.701 176.940 176.300 -0.101 0.000 1.112 208 D CA -0.307 53.613 54.000 -0.134 0.000 0.840 208 D CB 1.016 41.719 40.800 -0.163 0.000 1.078 208 D HN 0.763 nan 8.370 nan 0.000 0.486 209 E N 1.621 121.870 120.200 0.082 0.000 2.482 209 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 209 E C 0.592 177.207 176.600 0.024 0.000 1.047 209 E CA -0.308 56.163 56.400 0.118 0.000 0.869 209 E CB 0.127 29.905 29.700 0.130 0.000 0.836 209 E HN 0.189 nan 8.360 nan 0.000 0.520 210 S N 1.033 116.724 115.700 -0.015 0.000 2.558 210 S HA -0.046 4.424 4.470 -0.000 0.000 0.291 210 S C 1.204 175.788 174.600 -0.026 0.000 1.306 210 S CA 0.427 58.612 58.200 -0.025 0.000 1.056 210 S CB 0.904 64.082 63.200 -0.036 0.000 0.836 210 S HN 0.423 nan 8.310 nan 0.000 0.504 211 T N 2.516 117.065 114.554 -0.007 0.000 3.148 211 T HA 0.233 4.582 4.350 -0.000 0.000 0.253 211 T C 1.843 176.566 174.700 0.039 0.000 1.134 211 T CA 0.473 62.594 62.100 0.036 0.000 1.051 211 T CB -0.371 68.544 68.868 0.080 0.000 0.959 211 T HN 0.722 nan 8.240 nan 0.000 0.525 212 A N 1.759 124.575 122.820 -0.007 0.000 1.884 212 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 212 A C 2.515 180.067 177.584 -0.054 0.000 1.197 212 A CA 2.084 54.102 52.037 -0.030 0.000 0.637 212 A CB -1.319 17.657 19.000 -0.040 0.000 0.827 212 A HN 0.414 nan 8.150 nan 0.000 0.450 213 V N 0.476 120.348 119.914 -0.071 0.000 2.261 213 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 213 V C -0.098 175.941 176.094 -0.091 0.000 1.047 213 V CA 2.540 64.782 62.300 -0.097 0.000 1.015 213 V CB -1.515 30.226 31.823 -0.136 0.000 0.642 213 V HN 0.420 nan 8.190 nan 0.000 0.446 214 P HA -0.152 nan 4.420 nan 0.000 0.218 214 P C 1.611 178.885 177.300 -0.043 0.000 1.149 214 P CA 1.378 64.478 63.100 0.001 0.000 0.817 214 P CB 0.001 31.756 31.700 0.091 0.000 0.785 215 K N -0.105 120.220 120.400 -0.125 0.000 2.097 215 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 215 K C 1.981 178.420 176.600 -0.269 0.000 1.050 215 K CA 1.232 57.214 56.287 -0.507 0.000 0.938 215 K CB -0.516 31.794 32.500 -0.316 0.000 0.718 215 K HN -0.047 nan 8.250 nan 0.000 0.442 216 A N 0.930 123.667 122.820 -0.138 0.000 1.930 216 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 216 A C 1.939 179.487 177.584 -0.060 0.000 1.175 216 A CA 1.728 53.709 52.037 -0.093 0.000 0.627 216 A CB -0.467 18.488 19.000 -0.076 0.000 0.815 216 A HN 0.438 nan 8.150 nan 0.000 0.443 217 E N -0.461 119.715 120.200 -0.039 0.000 2.051 217 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 217 E C 1.844 178.534 176.600 0.151 0.000 0.991 217 E CA 1.445 57.871 56.400 0.044 0.000 0.799 217 E CB -0.468 29.244 29.700 0.020 0.000 0.748 217 E HN 0.723 nan 8.360 nan 0.000 0.449 218 W N 1.080 122.308 121.300 -0.120 0.000 2.355 218 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 218 W C 1.805 178.262 176.519 -0.103 0.000 1.206 218 W CA 2.680 59.945 57.345 -0.133 0.000 1.284 218 W CB -0.566 28.645 29.460 -0.415 0.000 1.145 218 W HN 0.291 nan 8.180 nan 0.000 0.502 219 T N -1.649 112.806 114.554 -0.164 0.000 2.985 219 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 219 T C 0.931 175.531 174.700 -0.165 0.000 1.076 219 T CA 1.464 63.431 62.100 -0.222 0.000 1.135 219 T CB -0.391 68.403 68.868 -0.123 0.000 0.890 219 T HN 0.111 nan 8.240 nan 0.000 0.480 220 N N 0.239 118.878 118.700 -0.102 0.000 2.113 220 N HA 0.336 5.076 4.740 -0.000 0.000 0.223 220 N C 0.769 176.257 175.510 -0.036 0.000 1.310 220 N CA 0.030 53.037 53.050 -0.071 0.000 0.896 220 N CB 0.822 39.275 38.487 -0.056 0.000 1.097 220 N HN 0.499 nan 8.380 nan 0.000 0.507 221 G N 0.056 108.856 108.800 -0.001 0.000 2.621 221 G HA2 0.096 4.056 3.960 -0.000 0.000 0.271 221 G HA3 0.096 4.056 3.960 -0.000 0.000 0.271 221 G C 0.545 175.470 174.900 0.041 0.000 1.236 221 G CA -0.120 45.009 45.100 0.049 0.000 0.958 221 G HN -0.023 nan 8.290 nan 0.000 0.512 222 E N -0.698 119.534 120.200 0.053 0.000 2.162 222 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 222 E C 2.894 179.514 176.600 0.033 0.000 0.953 222 E CA 0.189 56.605 56.400 0.026 0.000 0.849 222 E CB -0.400 29.306 29.700 0.011 0.000 0.810 222 E HN 0.203 nan 8.360 nan 0.000 0.470 223 V N 0.733 120.662 119.914 0.026 0.000 2.324 223 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 223 V C 1.549 177.638 176.094 -0.008 0.000 1.060 223 V CA 1.777 64.025 62.300 -0.087 0.000 1.042 223 V CB -0.526 31.152 31.823 -0.242 0.000 0.650 223 V HN 0.295 nan 8.190 nan 0.000 0.450 224 Y N -0.993 119.455 120.300 0.248 0.000 2.524 224 Y HA 0.186 4.736 4.550 -0.000 0.000 0.266 224 Y C 1.997 177.852 175.900 -0.076 0.000 1.180 224 Y CA 0.002 58.250 58.100 0.246 0.000 1.244 224 Y CB 0.052 38.770 38.460 0.430 0.000 1.125 224 Y HN 0.137 nan 8.280 nan 0.000 0.524 225 K N 0.301 120.723 120.400 0.036 0.000 2.001 225 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 225 K C 2.029 178.560 176.600 -0.116 0.000 1.050 225 K CA 2.075 58.307 56.287 -0.091 0.000 0.934 225 K CB -0.163 32.306 32.500 -0.052 0.000 0.718 225 K HN 0.124 nan 8.250 nan 0.000 0.443 226 S N 0.208 115.878 115.700 -0.049 0.000 2.402 226 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 226 S C 1.875 176.418 174.600 -0.095 0.000 1.021 226 S CA 0.927 59.092 58.200 -0.058 0.000 0.974 226 S CB -0.176 63.013 63.200 -0.019 0.000 0.800 226 S HN 0.521 nan 8.310 nan 0.000 0.484 227 A N 2.023 124.783 122.820 -0.099 0.000 1.877 227 A HA -0.145 4.174 4.320 -0.000 0.000 0.216 227 A C 2.067 179.604 177.584 -0.078 0.000 1.186 227 A CA 1.715 53.671 52.037 -0.136 0.000 0.620 227 A CB -0.577 18.462 19.000 0.065 0.000 0.822 227 A HN 0.463 nan 8.150 nan 0.000 0.443 228 R N -0.315 119.971 120.500 -0.357 0.000 2.081 228 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 228 R C 1.964 178.141 176.300 -0.205 0.000 1.131 228 R CA 1.445 57.218 56.100 -0.544 0.000 0.960 228 R CB -0.411 29.182 30.300 -1.179 0.000 0.856 228 R HN 0.522 nan 8.270 nan 0.000 0.436 229 L N 0.239 121.352 121.223 -0.183 0.000 2.083 229 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 229 L C 2.708 179.542 176.870 -0.060 0.000 1.083 229 L CA 1.320 56.098 54.840 -0.104 0.000 0.752 229 L CB -0.568 41.439 42.059 -0.086 0.000 0.899 229 L HN 0.348 nan 8.230 nan 0.000 0.433 230 A N -0.372 122.390 122.820 -0.096 0.000 1.873 230 A HA -0.126 4.193 4.320 -0.000 0.000 0.215 230 A C 2.324 179.757 177.584 -0.251 0.000 1.186 230 A CA 1.564 53.522 52.037 -0.131 0.000 0.616 230 A CB -0.764 18.058 19.000 -0.296 0.000 0.823 230 A HN 0.171 nan 8.150 nan 0.000 0.442 231 V N 0.283 120.048 119.914 -0.248 0.000 2.343 231 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 231 V C 2.386 178.515 176.094 0.057 0.000 1.051 231 V CA 2.297 64.527 62.300 -0.116 0.000 1.036 231 V CB -0.879 31.051 31.823 0.178 0.000 0.654 231 V HN 0.637 nan 8.190 nan 0.000 0.451 232 E N 0.156 120.399 120.200 0.071 0.000 2.110 232 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 232 E C 2.284 178.872 176.600 -0.020 0.000 0.988 232 E CA 1.218 57.635 56.400 0.027 0.000 0.804 232 E CB -0.415 29.265 29.700 -0.034 0.000 0.745 232 E HN 0.668 nan 8.360 nan 0.000 0.458 233 G N 1.149 109.966 108.800 0.027 0.000 2.404 233 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 233 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 233 G C 1.569 176.508 174.900 0.065 0.000 1.189 233 G CA 0.248 45.430 45.100 0.137 0.000 0.789 233 G HN 0.071 nan 8.290 nan 0.000 0.533 234 L N -0.896 120.192 121.223 -0.224 0.000 2.079 234 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 234 L C 2.629 179.372 176.870 -0.211 0.000 1.081 234 L CA 1.275 55.792 54.840 -0.538 0.000 0.752 234 L CB -0.308 41.315 42.059 -0.727 0.000 0.896 234 L HN 0.457 nan 8.230 nan 0.000 0.433 235 W N 0.608 121.735 121.300 -0.288 0.000 2.452 235 W HA -0.110 4.550 4.660 -0.000 0.000 0.313 235 W C 2.249 178.628 176.519 -0.233 0.000 1.176 235 W CA 1.136 58.331 57.345 -0.249 0.000 1.350 235 W CB -0.269 29.074 29.460 -0.195 0.000 1.148 235 W HN 0.071 nan 8.180 nan 0.000 0.498 236 Q N -0.110 119.557 119.800 -0.222 0.000 2.319 236 Q HA 0.068 4.408 4.340 -0.000 0.000 0.209 236 Q C 1.302 177.173 176.000 -0.214 0.000 0.884 236 Q CA 0.610 56.190 55.803 -0.372 0.000 0.938 236 Q CB 0.505 28.899 28.738 -0.573 0.000 1.098 236 Q HN 0.523 nan 8.270 nan 0.000 0.517 237 E N 0.091 120.256 120.200 -0.058 0.000 2.476 237 E HA 0.115 4.465 4.350 -0.000 0.000 0.199 237 E C -0.255 176.461 176.600 0.194 0.000 1.021 237 E CA -0.026 56.436 56.400 0.103 0.000 0.907 237 E CB 1.261 31.041 29.700 0.134 0.000 0.974 237 E HN -0.092 nan 8.360 nan 0.000 0.489 238 V N 1.625 121.574 119.914 0.059 0.000 2.350 238 V HA 0.150 4.270 4.120 -0.000 0.000 0.276 238 V C -0.201 175.889 176.094 -0.007 0.000 1.028 238 V CA -0.180 62.169 62.300 0.080 0.000 0.860 238 V CB 0.745 32.534 31.823 -0.056 0.000 0.990 238 V HN 0.154 nan 8.190 nan 0.000 0.453 239 F N 1.012 120.968 119.950 0.010 0.000 2.695 239 F HA 0.278 4.805 4.527 -0.000 0.000 0.303 239 F C 1.053 176.884 175.800 0.052 0.000 1.091 239 F CA -0.303 57.714 58.000 0.029 0.000 1.300 239 F CB 0.487 39.505 39.000 0.030 0.000 1.071 239 F HN 0.439 nan 8.300 nan 0.000 0.578 240 D N 0.755 121.248 120.400 0.156 0.000 2.359 240 D HA -0.032 4.608 4.640 -0.000 0.000 0.230 240 D C 1.267 177.565 176.300 -0.003 0.000 1.118 240 D CA -0.518 53.527 54.000 0.076 0.000 0.844 240 D CB 0.564 41.371 40.800 0.012 0.000 1.059 240 D HN 0.309 nan 8.370 nan 0.000 0.493 241 W N 4.457 125.755 121.300 -0.005 0.000 2.364 241 W HA -0.156 4.504 4.660 -0.000 0.000 0.281 241 W C 0.511 177.034 176.519 0.007 0.000 1.219 241 W CA 0.161 57.487 57.345 -0.032 0.000 1.220 241 W CB -0.772 28.668 29.460 -0.034 0.000 1.127 241 W HN 0.295 nan 8.180 nan 0.000 0.556 242 N N 1.165 119.581 118.700 -0.474 0.000 2.290 242 N HA -0.149 4.591 4.740 -0.000 0.000 0.179 242 N C 1.776 177.090 175.510 -0.326 0.000 1.016 242 N CA 1.452 54.355 53.050 -0.244 0.000 0.871 242 N CB -0.498 37.883 38.487 -0.178 0.000 0.987 242 N HN 0.395 nan 8.380 nan 0.000 0.431 243 E N 0.854 120.558 120.200 -0.827 0.000 2.085 243 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 243 E C 1.859 178.054 176.600 -0.676 0.000 0.994 243 E CA 1.027 56.533 56.400 -1.490 0.000 0.801 243 E CB 0.026 28.847 29.700 -1.464 0.000 0.743 243 E HN 0.099 nan 8.360 nan 0.000 0.453 244 S N -0.187 115.255 115.700 -0.430 0.000 2.351 244 S HA -0.193 4.277 4.470 -0.000 0.000 0.220 244 S C 2.083 176.495 174.600 -0.313 0.000 1.035 244 S CA 1.633 59.615 58.200 -0.363 0.000 1.031 244 S CB -0.432 62.623 63.200 -0.241 0.000 0.928 244 S HN 0.446 nan 8.310 nan 0.000 0.433 245 A N 0.517 123.272 122.820 -0.109 0.000 1.902 245 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 245 A C 2.060 179.661 177.584 0.029 0.000 1.181 245 A CA 1.764 53.867 52.037 0.110 0.000 0.623 245 A CB -1.160 18.149 19.000 0.516 0.000 0.818 245 A HN 0.697 nan 8.150 nan 0.000 0.443 246 F N 1.371 121.129 119.950 -0.321 0.000 2.075 246 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 246 F C 2.528 178.170 175.800 -0.263 0.000 1.113 246 F CA 2.088 59.783 58.000 -0.509 0.000 1.218 246 F CB -0.380 38.272 39.000 -0.581 0.000 0.984 246 F HN 0.190 nan 8.300 nan 0.000 0.472 247 S N -0.224 115.304 115.700 -0.287 0.000 2.402 247 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 247 S C 2.151 176.486 174.600 -0.442 0.000 1.021 247 S CA 1.098 59.059 58.200 -0.397 0.000 0.974 247 S CB -0.467 62.327 63.200 -0.675 0.000 0.800 247 S HN 0.260 nan 8.310 nan 0.000 0.484 248 V N 1.723 121.362 119.914 -0.459 0.000 2.244 248 V HA -0.147 3.972 4.120 -0.000 0.000 0.244 248 V C 2.212 178.082 176.094 -0.374 0.000 1.042 248 V CA 1.587 63.636 62.300 -0.418 0.000 1.006 248 V CB -0.576 30.905 31.823 -0.571 0.000 0.641 248 V HN 0.547 nan 8.190 nan 0.000 0.446 249 H N -0.269 118.682 119.070 -0.197 0.000 2.448 249 H HA 0.197 4.753 4.556 -0.000 0.000 0.292 249 H C 2.005 177.132 175.328 -0.336 0.000 1.035 249 H CA 1.436 57.358 56.048 -0.210 0.000 1.349 249 H CB 0.003 29.593 29.762 -0.287 0.000 1.425 249 H HN 0.461 nan 8.280 nan 0.000 0.539 250 A N 0.494 123.059 122.820 -0.425 0.000 2.345 250 A HA 0.338 4.658 4.320 -0.000 0.000 0.225 250 A C 1.521 178.861 177.584 -0.407 0.000 1.243 250 A CA 0.111 51.790 52.037 -0.597 0.000 0.875 250 A CB 0.335 18.930 19.000 -0.675 0.000 0.929 250 A HN 0.145 nan 8.150 nan 0.000 0.502 251 V N -2.728 116.992 119.914 -0.323 0.000 4.478 251 V HA 0.030 4.149 4.120 -0.000 0.000 0.161 251 V C 1.654 177.629 176.094 -0.198 0.000 1.207 251 V CA 0.562 62.748 62.300 -0.190 0.000 1.271 251 V CB -1.205 30.582 31.823 -0.061 0.000 1.593 251 V HN 0.431 nan 8.190 nan 0.000 0.573 252 Y N 1.617 121.798 120.300 -0.200 0.000 2.070 252 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 252 Y C 2.369 178.273 175.900 0.007 0.000 1.148 252 Y CA 2.727 60.768 58.100 -0.098 0.000 1.125 252 Y CB -0.079 38.309 38.460 -0.119 0.000 0.975 252 Y HN 0.465 nan 8.280 nan 0.000 0.492 253 D N -0.272 120.105 120.400 -0.038 0.000 2.178 253 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 253 D C 2.066 178.401 176.300 0.058 0.000 0.974 253 D CA 1.139 55.153 54.000 0.023 0.000 0.841 253 D CB -0.275 40.652 40.800 0.211 0.000 0.953 253 D HN 0.448 nan 8.370 nan 0.000 0.478 254 A N -0.516 122.327 122.820 0.040 0.000 2.015 254 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 254 A C 2.112 179.663 177.584 -0.055 0.000 1.163 254 A CA 0.868 52.956 52.037 0.086 0.000 0.646 254 A CB -0.257 18.629 19.000 -0.190 0.000 0.806 254 A HN 0.320 nan 8.150 nan 0.000 0.448 255 L N -3.417 117.682 121.223 -0.208 0.000 2.416 255 L HA 0.188 4.528 4.340 -0.000 0.000 0.188 255 L C 2.267 179.071 176.870 -0.111 0.000 1.145 255 L CA 0.603 55.318 54.840 -0.208 0.000 0.826 255 L CB -0.690 41.124 42.059 -0.407 0.000 1.064 255 L HN 0.356 nan 8.230 nan 0.000 0.490 256 F N 1.308 121.056 119.950 -0.336 0.000 2.075 256 F HA -0.091 4.435 4.527 -0.000 0.000 0.297 256 F C 2.197 177.886 175.800 -0.186 0.000 1.113 256 F CA 1.752 59.570 58.000 -0.304 0.000 1.218 256 F CB -0.755 37.884 39.000 -0.602 0.000 0.984 256 F HN 0.015 nan 8.300 nan 0.000 0.472 257 G N -0.240 108.445 108.800 -0.191 0.000 2.491 257 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 257 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 257 G C 1.521 176.299 174.900 -0.203 0.000 1.180 257 G CA 0.839 45.898 45.100 -0.068 0.000 0.774 257 G HN 0.359 nan 8.290 nan 0.000 0.562 258 Q N -0.564 119.081 119.800 -0.259 0.000 2.124 258 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 258 Q C 2.231 178.119 176.000 -0.187 0.000 0.977 258 Q CA 0.818 56.443 55.803 -0.296 0.000 0.850 258 Q CB -0.422 28.145 28.738 -0.285 0.000 0.901 258 Q HN 0.564 nan 8.270 nan 0.000 0.429 259 F N 0.738 120.525 119.950 -0.272 0.000 2.084 259 F HA -0.194 4.333 4.527 -0.000 0.000 0.296 259 F C 2.208 177.851 175.800 -0.261 0.000 1.111 259 F CA 0.997 58.869 58.000 -0.214 0.000 1.224 259 F CB -0.309 38.565 39.000 -0.209 0.000 0.991 259 F HN -0.199 nan 8.300 nan 0.000 0.471 260 V N 1.107 120.703 119.914 -0.529 0.000 2.255 260 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 260 V C 2.534 178.494 176.094 -0.223 0.000 1.051 260 V CA 2.405 64.323 62.300 -0.635 0.000 1.018 260 V CB -0.739 30.433 31.823 -1.086 0.000 0.641 260 V HN 0.274 nan 8.190 nan 0.000 0.445 261 R N -0.514 119.829 120.500 -0.262 0.000 2.070 261 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 261 R C 2.574 178.830 176.300 -0.073 0.000 1.137 261 R CA 1.816 57.874 56.100 -0.071 0.000 0.945 261 R CB -0.349 29.941 30.300 -0.015 0.000 0.845 261 R HN 0.385 nan 8.270 nan 0.000 0.430 262 R N 0.402 120.814 120.500 -0.147 0.000 2.090 262 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 262 R C 1.416 177.608 176.300 -0.180 0.000 1.100 262 R CA 0.884 56.901 56.100 -0.139 0.000 0.991 262 R CB 0.369 30.592 30.300 -0.128 0.000 0.893 262 R HN 0.100 nan 8.270 nan 0.000 0.443 263 E N -0.799 119.210 120.200 -0.317 0.000 2.447 263 E HA -0.046 4.303 4.350 -0.000 0.000 0.195 263 E C 0.798 177.173 176.600 -0.375 0.000 1.028 263 E CA 0.370 56.524 56.400 -0.409 0.000 0.876 263 E CB 0.297 29.602 29.700 -0.658 0.000 0.885 263 E HN 0.271 nan 8.360 nan 0.000 0.500 264 F N -0.672 119.018 119.950 -0.433 0.000 2.515 264 F HA 0.121 4.648 4.527 -0.000 0.000 0.267 264 F C 1.684 177.320 175.800 -0.274 0.000 0.923 264 F CA 0.202 58.005 58.000 -0.328 0.000 1.107 264 F CB -0.306 38.492 39.000 -0.335 0.000 1.175 264 F HN -0.199 nan 8.300 nan 0.000 0.742 265 F N 1.062 121.147 119.950 0.226 0.000 2.113 265 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 265 F C 2.598 178.347 175.800 -0.084 0.000 1.103 265 F CA 1.717 59.790 58.000 0.120 0.000 1.248 265 F CB -0.900 38.044 39.000 -0.093 0.000 0.999 265 F HN 0.102 nan 8.300 nan 0.000 0.475 266 Q N 0.682 120.493 119.800 0.019 0.000 2.124 266 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 266 Q C 2.257 178.194 176.000 -0.106 0.000 0.977 266 Q CA 1.582 57.349 55.803 -0.059 0.000 0.850 266 Q CB -0.212 28.480 28.738 -0.076 0.000 0.901 266 Q HN 0.277 nan 8.270 nan 0.000 0.429 267 R N -0.882 119.528 120.500 -0.149 0.000 2.090 267 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 267 R C 1.740 177.886 176.300 -0.258 0.000 1.110 267 R CA 1.248 57.235 56.100 -0.188 0.000 0.973 267 R CB 0.022 30.207 30.300 -0.193 0.000 0.869 267 R HN 0.346 nan 8.270 nan 0.000 0.440 268 L N -0.669 120.343 121.223 -0.352 0.000 2.408 268 L HA 0.237 4.577 4.340 -0.000 0.000 0.215 268 L C 2.464 178.972 176.870 -0.603 0.000 1.081 268 L CA 0.421 54.975 54.840 -0.476 0.000 0.840 268 L CB -0.229 41.459 42.059 -0.618 0.000 1.002 268 L HN 0.186 nan 8.230 nan 0.000 0.468 269 A N 1.481 124.017 122.820 -0.474 0.000 1.892 269 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 269 A C -0.101 177.264 177.584 -0.366 0.000 1.188 269 A CA 1.803 53.555 52.037 -0.475 0.000 0.631 269 A CB -1.762 17.304 19.000 0.111 0.000 0.822 269 A HN 0.242 nan 8.150 nan 0.000 0.447 270 P HA -0.158 nan 4.420 nan 0.000 0.217 270 P C 1.265 178.408 177.300 -0.263 0.000 1.148 270 P CA 1.255 64.248 63.100 -0.180 0.000 0.828 270 P CB -0.138 31.475 31.700 -0.145 0.000 0.783 271 R N -1.941 118.308 120.500 -0.418 0.000 2.237 271 R HA 0.009 4.349 4.340 -0.000 0.000 0.219 271 R C 0.857 176.710 176.300 -0.746 0.000 1.080 271 R CA 0.879 56.630 56.100 -0.583 0.000 0.995 271 R CB -0.468 29.383 30.300 -0.747 0.000 0.875 271 R HN 0.288 nan 8.270 nan 0.000 0.462 272 F N -0.332 119.335 119.950 -0.471 0.000 2.684 272 F HA 0.302 4.829 4.527 -0.000 0.000 0.298 272 F C 1.175 176.868 175.800 -0.177 0.000 1.120 272 F CA -0.065 57.718 58.000 -0.361 0.000 1.332 272 F CB 1.016 39.652 39.000 -0.606 0.000 0.986 272 F HN 0.068 nan 8.300 nan 0.000 0.524 273 G N 1.255 110.031 108.800 -0.041 0.000 2.221 273 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 273 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 273 G C -0.418 174.554 174.900 0.121 0.000 1.041 273 G CA 0.316 45.438 45.100 0.037 0.000 0.807 273 G HN 0.390 nan 8.290 nan 0.000 0.502 274 D N -0.208 120.252 120.400 0.099 0.000 2.454 274 D HA 0.383 5.023 4.640 -0.000 0.000 0.225 274 D C 1.016 177.427 176.300 0.183 0.000 1.081 274 D CA -0.870 53.262 54.000 0.220 0.000 0.864 274 D CB 0.091 41.095 40.800 0.339 0.000 1.040 274 D HN 0.030 nan 8.370 nan 0.000 0.517 275 N N 3.144 121.990 118.700 0.244 0.000 2.254 275 N HA -0.011 4.728 4.740 -0.000 0.000 0.190 275 N C 1.364 177.017 175.510 0.238 0.000 1.107 275 N CA -0.087 53.098 53.050 0.225 0.000 0.869 275 N CB 0.616 39.268 38.487 0.275 0.000 0.983 275 N HN 0.387 nan 8.380 nan 0.000 0.487 276 L N 1.179 122.533 121.223 0.219 0.000 2.007 276 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 276 L C 1.965 178.985 176.870 0.249 0.000 1.073 276 L CA 1.835 56.742 54.840 0.112 0.000 0.744 276 L CB -1.099 40.957 42.059 -0.006 0.000 0.898 276 L HN -0.028 nan 8.230 nan 0.000 0.435 277 T N 0.513 115.216 114.554 0.249 0.000 2.720 277 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 277 T C -0.575 174.182 174.700 0.096 0.000 1.037 277 T CA 1.813 64.023 62.100 0.183 0.000 1.144 277 T CB -1.173 67.692 68.868 -0.004 0.000 0.864 277 T HN 0.296 nan 8.240 nan 0.000 0.444 278 P HA -0.031 nan 4.420 nan 0.000 0.220 278 P C 1.198 178.450 177.300 -0.081 0.000 1.148 278 P CA 0.606 63.693 63.100 -0.022 0.000 0.803 278 P CB -0.171 31.523 31.700 -0.009 0.000 0.782 279 F N -0.771 119.021 119.950 -0.264 0.000 2.126 279 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 279 F C 1.774 177.252 175.800 -0.536 0.000 1.096 279 F CA 1.624 59.279 58.000 -0.577 0.000 1.255 279 F CB -0.659 37.676 39.000 -1.108 0.000 0.997 279 F HN -0.186 nan 8.300 nan 0.000 0.479 280 F N 0.022 119.961 119.950 -0.018 0.000 2.234 280 F HA -0.028 4.499 4.527 -0.000 0.000 0.296 280 F C 2.236 177.988 175.800 -0.081 0.000 1.089 280 F CA 0.880 58.864 58.000 -0.026 0.000 1.343 280 F CB -0.503 38.607 39.000 0.183 0.000 1.040 280 F HN -0.121 nan 8.300 nan 0.000 0.498 281 I N 0.155 120.781 120.570 0.092 0.000 2.493 281 I HA -0.277 3.893 4.170 -0.000 0.000 0.254 281 I C 1.846 177.911 176.117 -0.087 0.000 1.160 281 I CA 0.783 62.101 61.300 0.030 0.000 1.445 281 I CB -0.491 37.471 38.000 -0.063 0.000 1.086 281 I HN 0.174 nan 8.210 nan 0.000 0.433 282 N N 0.848 119.430 118.700 -0.197 0.000 2.166 282 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 282 N C 1.843 177.177 175.510 -0.293 0.000 1.019 282 N CA 1.296 54.199 53.050 -0.244 0.000 0.856 282 N CB -0.234 38.046 38.487 -0.345 0.000 0.993 282 N HN 0.505 nan 8.380 nan 0.000 0.426 283 Q N 0.312 119.870 119.800 -0.404 0.000 2.046 283 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 283 Q C 2.128 177.663 176.000 -0.775 0.000 0.975 283 Q CA 1.406 56.841 55.803 -0.613 0.000 0.836 283 Q CB -0.125 28.267 28.738 -0.576 0.000 0.896 283 Q HN 0.378 nan 8.270 nan 0.000 0.428 284 A N 0.825 123.425 122.820 -0.366 0.000 1.902 284 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 284 A C 2.038 179.643 177.584 0.034 0.000 1.181 284 A CA 1.286 53.254 52.037 -0.116 0.000 0.623 284 A CB -0.362 18.709 19.000 0.117 0.000 0.818 284 A HN 0.241 nan 8.150 nan 0.000 0.443 285 Q N -0.573 119.230 119.800 0.005 0.000 2.167 285 Q HA -0.089 4.250 4.340 -0.000 0.000 0.202 285 Q C 2.165 178.255 176.000 0.150 0.000 0.970 285 Q CA 1.861 57.721 55.803 0.095 0.000 0.855 285 Q CB -1.086 27.663 28.738 0.019 0.000 0.911 285 Q HN 0.663 nan 8.270 nan 0.000 0.438 286 T N 0.650 115.222 114.554 0.030 0.000 2.746 286 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 286 T C 1.752 176.616 174.700 0.273 0.000 1.039 286 T CA 1.070 63.225 62.100 0.091 0.000 1.142 286 T CB -0.370 68.498 68.868 -0.000 0.000 0.866 286 T HN 0.400 nan 8.240 nan 0.000 0.444 287 Y N -0.265 120.110 120.300 0.126 0.000 2.181 287 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 287 Y C 2.307 178.307 175.900 0.166 0.000 1.146 287 Y CA 0.500 58.685 58.100 0.142 0.000 1.164 287 Y CB -0.355 38.194 38.460 0.148 0.000 0.982 287 Y HN 0.153 nan 8.280 nan 0.000 0.515 288 F N 1.553 121.654 119.950 0.252 0.000 2.102 288 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 288 F C 2.347 178.236 175.800 0.148 0.000 1.105 288 F CA 1.524 59.636 58.000 0.188 0.000 1.239 288 F CB -0.275 38.825 39.000 0.166 0.000 0.991 288 F HN -0.023 nan 8.300 nan 0.000 0.474 289 Q N 0.316 120.265 119.800 0.249 0.000 2.224 289 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 289 Q C 2.489 178.514 176.000 0.042 0.000 0.970 289 Q CA 1.466 57.350 55.803 0.135 0.000 0.865 289 Q CB -0.359 28.494 28.738 0.192 0.000 0.922 289 Q HN 0.541 nan 8.270 nan 0.000 0.445 290 I N 0.343 120.965 120.570 0.086 0.000 2.286 290 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 290 I C 2.235 178.379 176.117 0.045 0.000 1.104 290 I CA 0.948 62.303 61.300 0.092 0.000 1.397 290 I CB -0.300 37.790 38.000 0.151 0.000 1.072 290 I HN 0.047 nan 8.210 nan 0.000 0.417 291 A N 0.524 123.308 122.820 -0.060 0.000 1.930 291 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 291 A C 2.356 179.651 177.584 -0.482 0.000 1.175 291 A CA 1.669 53.501 52.037 -0.343 0.000 0.627 291 A CB -0.501 18.148 19.000 -0.586 0.000 0.815 291 A HN 0.333 nan 8.150 nan 0.000 0.443 292 K N -0.301 119.865 120.400 -0.390 0.000 2.063 292 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 292 K C 2.183 178.717 176.600 -0.109 0.000 1.048 292 K CA 1.841 57.963 56.287 -0.276 0.000 0.928 292 K CB -0.222 32.148 32.500 -0.216 0.000 0.713 292 K HN 0.653 nan 8.250 nan 0.000 0.442 293 Q N -0.787 118.997 119.800 -0.027 0.000 2.124 293 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 293 Q C 2.135 178.222 176.000 0.146 0.000 0.977 293 Q CA 1.479 57.322 55.803 0.066 0.000 0.850 293 Q CB -0.162 28.629 28.738 0.089 0.000 0.901 293 Q HN 0.529 nan 8.270 nan 0.000 0.429 294 G N 0.022 108.945 108.800 0.206 0.000 2.394 294 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 294 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 294 G C 1.504 176.647 174.900 0.405 0.000 1.165 294 G CA 0.567 45.964 45.100 0.495 0.000 0.784 294 G HN 0.186 nan 8.290 nan 0.000 0.535 295 V N 0.593 120.475 119.914 -0.053 0.000 2.343 295 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 295 V C 2.904 179.003 176.094 0.008 0.000 1.051 295 V CA 2.187 64.409 62.300 -0.130 0.000 1.036 295 V CB -0.561 31.050 31.823 -0.354 0.000 0.654 295 V HN 0.419 nan 8.190 nan 0.000 0.451 296 Q N -0.471 119.326 119.800 -0.004 0.000 2.084 296 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 296 Q C 2.075 178.121 176.000 0.078 0.000 0.978 296 Q CA 2.025 57.831 55.803 0.006 0.000 0.844 296 Q CB -0.229 28.609 28.738 0.166 0.000 0.898 296 Q HN 0.763 nan 8.270 nan 0.000 0.426 297 D N 0.115 120.613 120.400 0.163 0.000 2.117 297 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 297 D C 1.776 178.185 176.300 0.182 0.000 0.982 297 D CA 0.660 54.793 54.000 0.221 0.000 0.828 297 D CB 0.073 41.060 40.800 0.313 0.000 0.967 297 D HN 0.097 nan 8.370 nan 0.000 0.464 298 L N -0.516 120.745 121.223 0.064 0.000 2.005 298 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 298 L C 1.715 178.368 176.870 -0.361 0.000 1.072 298 L CA 1.707 56.385 54.840 -0.270 0.000 0.744 298 L CB -0.949 40.691 42.059 -0.698 0.000 0.895 298 L HN 0.209 nan 8.230 nan 0.000 0.433 299 Y N -2.316 117.953 120.300 -0.051 0.000 2.420 299 Y HA -0.097 4.452 4.550 -0.000 0.000 0.292 299 Y C 1.839 177.733 175.900 -0.009 0.000 1.119 299 Y CA 1.511 59.557 58.100 -0.090 0.000 1.229 299 Y CB -0.190 38.199 38.460 -0.118 0.000 1.026 299 Y HN 0.213 nan 8.280 nan 0.000 0.554 300 Y N -1.881 118.572 120.300 0.255 0.000 2.382 300 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 300 Y C 2.328 178.295 175.900 0.112 0.000 1.151 300 Y CA 0.196 58.402 58.100 0.176 0.000 1.198 300 Y CB -0.315 38.242 38.460 0.161 0.000 1.195 300 Y HN -0.011 nan 8.280 nan 0.000 0.530 301 N N 0.061 118.906 118.700 0.242 0.000 2.142 301 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 301 N C 1.441 177.012 175.510 0.101 0.000 1.023 301 N CA 1.518 54.660 53.050 0.153 0.000 0.852 301 N CB -0.061 38.507 38.487 0.136 0.000 0.998 301 N HN 0.276 nan 8.380 nan 0.000 0.424 302 C N -0.005 119.343 119.300 0.081 0.000 2.564 302 C HA 0.190 4.650 4.460 -0.000 0.000 0.281 302 C C 2.662 177.653 174.990 0.001 0.000 1.314 302 C CA -0.047 58.989 59.018 0.030 0.000 1.706 302 C CB -0.967 26.786 27.740 0.022 0.000 2.109 302 C HN 0.426 nan 8.230 nan 0.000 0.502 303 L N 0.766 121.992 121.223 0.004 0.000 2.145 303 L HA 0.162 4.501 4.340 -0.000 0.000 0.201 303 L C 2.771 179.690 176.870 0.083 0.000 1.075 303 L CA 1.564 56.407 54.840 0.006 0.000 0.773 303 L CB -1.232 40.828 42.059 0.001 0.000 0.936 303 L HN 0.449 nan 8.230 nan 0.000 0.451 304 G N -0.602 108.290 108.800 0.154 0.000 2.509 304 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 304 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 304 G C 0.671 175.647 174.900 0.126 0.000 1.124 304 G CA 0.669 45.873 45.100 0.173 0.000 0.776 304 G HN 0.287 nan 8.290 nan 0.000 0.547 305 D N -0.026 120.442 120.400 0.113 0.000 2.479 305 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 305 D C 0.103 176.438 176.300 0.058 0.000 1.177 305 D CA -0.413 53.634 54.000 0.079 0.000 0.830 305 D CB 0.257 41.105 40.800 0.081 0.000 1.014 305 D HN 0.214 nan 8.370 nan 0.000 0.503 306 D N 2.290 122.729 120.400 0.065 0.000 2.531 306 D HA -0.053 4.586 4.640 -0.000 0.000 0.239 306 D C -1.103 175.219 176.300 0.037 0.000 1.144 306 D CA -0.971 53.064 54.000 0.059 0.000 0.869 306 D CB 1.815 42.680 40.800 0.108 0.000 1.160 306 D HN 0.001 nan 8.370 nan 0.000 0.484 307 P HA -0.164 nan 4.420 nan 0.000 0.220 307 P C 0.847 178.098 177.300 -0.081 0.000 1.144 307 P CA 1.261 64.347 63.100 -0.023 0.000 0.800 307 P CB 0.401 32.090 31.700 -0.019 0.000 0.772 308 E N -1.915 118.206 120.200 -0.130 0.000 2.399 308 E HA 0.102 4.452 4.350 -0.000 0.000 0.205 308 E C 0.699 176.931 176.600 -0.614 0.000 0.906 308 E CA 0.022 56.181 56.400 -0.402 0.000 0.998 308 E CB 0.298 29.666 29.700 -0.554 0.000 1.002 308 E HN 0.122 nan 8.360 nan 0.000 0.501 309 F N -0.010 119.940 119.950 0.000 0.000 2.735 309 F HA 0.284 4.811 4.527 -0.000 0.000 0.304 309 F C 1.748 177.595 175.800 0.077 0.000 1.119 309 F CA -0.254 57.777 58.000 0.051 0.000 1.280 309 F CB 0.734 39.765 39.000 0.051 0.000 0.994 309 F HN -0.055 nan 8.300 nan 0.000 0.520 310 S N 0.872 116.655 115.700 0.138 0.000 2.359 310 S HA -0.295 4.175 4.470 -0.000 0.000 0.223 310 S C 2.062 176.716 174.600 0.090 0.000 1.039 310 S CA 2.555 60.815 58.200 0.100 0.000 1.042 310 S CB -0.298 62.934 63.200 0.054 0.000 0.915 310 S HN 0.516 nan 8.310 nan 0.000 0.439 311 D N -1.041 119.408 120.400 0.080 0.000 2.123 311 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 311 D C 1.848 178.197 176.300 0.082 0.000 0.992 311 D CA 1.570 55.609 54.000 0.065 0.000 0.833 311 D CB -0.422 40.410 40.800 0.054 0.000 0.954 311 D HN 0.621 nan 8.370 nan 0.000 0.455 312 Y N 1.087 121.414 120.300 0.045 0.000 2.114 312 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 312 Y C 1.937 177.825 175.900 -0.021 0.000 1.143 312 Y CA 1.904 60.030 58.100 0.044 0.000 1.135 312 Y CB -0.581 37.970 38.460 0.151 0.000 0.980 312 Y HN -0.030 nan 8.280 nan 0.000 0.499 313 N N 0.507 119.157 118.700 -0.083 0.000 2.166 313 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 313 N C 1.884 177.225 175.510 -0.282 0.000 1.019 313 N CA 1.599 54.502 53.050 -0.246 0.000 0.856 313 N CB -0.381 38.095 38.487 -0.018 0.000 0.993 313 N HN 0.470 nan 8.380 nan 0.000 0.426 314 R N -0.010 120.409 120.500 -0.135 0.000 2.092 314 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 314 R C 1.989 178.195 176.300 -0.156 0.000 1.119 314 R CA 1.237 57.280 56.100 -0.094 0.000 0.970 314 R CB -0.402 29.892 30.300 -0.010 0.000 0.864 314 R HN 0.193 nan 8.270 nan 0.000 0.440 315 T N 0.802 115.237 114.554 -0.199 0.000 2.708 315 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 315 T C 1.993 176.493 174.700 -0.334 0.000 1.037 315 T CA 1.390 63.369 62.100 -0.201 0.000 1.146 315 T CB -0.137 68.621 68.868 -0.183 0.000 0.865 315 T HN -0.004 nan 8.240 nan 0.000 0.435 316 V N 1.457 121.021 119.914 -0.584 0.000 2.307 316 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 316 V C 2.475 177.966 176.094 -1.005 0.000 1.045 316 V CA 1.658 63.443 62.300 -0.858 0.000 1.024 316 V CB -0.590 30.557 31.823 -1.127 0.000 0.651 316 V HN 0.487 nan 8.190 nan 0.000 0.449 317 M N -0.917 118.196 119.600 -0.812 0.000 2.229 317 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 317 M C 2.423 178.623 176.300 -0.167 0.000 1.063 317 M CA 1.621 56.497 55.300 -0.708 0.000 1.114 317 M CB -0.415 31.781 32.600 -0.674 0.000 1.387 317 M HN 0.203 nan 8.290 nan 0.000 0.420 318 R N 0.095 120.565 120.500 -0.050 0.000 2.092 318 R HA -0.106 4.233 4.340 -0.000 0.000 0.231 318 R C 2.094 178.526 176.300 0.220 0.000 1.119 318 R CA 1.093 57.325 56.100 0.220 0.000 0.970 318 R CB -0.529 29.914 30.300 0.239 0.000 0.864 318 R HN 0.450 nan 8.270 nan 0.000 0.440 319 N N 0.600 119.321 118.700 0.036 0.000 2.058 319 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 319 N C 1.490 177.150 175.510 0.249 0.000 1.037 319 N CA 1.340 54.435 53.050 0.075 0.000 0.848 319 N CB -0.098 38.340 38.487 -0.082 0.000 1.021 319 N HN 0.221 nan 8.380 nan 0.000 0.422 320 W N 1.417 122.783 121.300 0.110 0.000 2.363 320 W HA -0.011 4.649 4.660 -0.000 0.000 0.296 320 W C 2.469 179.199 176.519 0.352 0.000 1.212 320 W CA 1.010 58.505 57.345 0.250 0.000 1.260 320 W CB -1.463 28.148 29.460 0.251 0.000 1.131 320 W HN 0.100 nan 8.180 nan 0.000 0.530 321 T N -0.204 114.661 114.554 0.519 0.000 2.746 321 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 321 T C 2.062 176.838 174.700 0.127 0.000 1.039 321 T CA 2.022 64.277 62.100 0.259 0.000 1.142 321 T CB -0.818 67.952 68.868 -0.164 0.000 0.866 321 T HN 0.260 nan 8.240 nan 0.000 0.444 322 G N 1.293 110.226 108.800 0.223 0.000 2.402 322 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 322 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 322 G C 1.481 176.467 174.900 0.143 0.000 1.162 322 G CA 1.004 46.276 45.100 0.287 0.000 0.777 322 G HN 0.473 nan 8.290 nan 0.000 0.539 323 K N -0.580 119.875 120.400 0.093 0.000 2.026 323 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 323 K C 2.040 178.436 176.600 -0.341 0.000 1.048 323 K CA 1.340 57.530 56.287 -0.161 0.000 0.929 323 K CB -0.286 32.076 32.500 -0.229 0.000 0.713 323 K HN 0.498 nan 8.250 nan 0.000 0.439 324 W N 0.441 121.793 121.300 0.088 0.000 3.197 324 W HA 0.094 4.753 4.660 -0.000 0.000 0.274 324 W C 1.564 178.089 176.519 0.010 0.000 1.297 324 W CA -0.604 56.761 57.345 0.032 0.000 1.662 324 W CB 0.125 29.596 29.460 0.018 0.000 1.106 324 W HN 0.149 nan 8.180 nan 0.000 0.663 325 L N 0.920 122.238 121.223 0.157 0.000 2.109 325 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 325 L C 2.262 179.164 176.870 0.053 0.000 1.086 325 L CA 2.075 56.949 54.840 0.056 0.000 0.760 325 L CB -0.826 41.270 42.059 0.062 0.000 0.910 325 L HN 0.076 nan 8.230 nan 0.000 0.437 326 E N -0.358 119.873 120.200 0.051 0.000 2.031 326 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 326 E C -0.575 176.041 176.600 0.028 0.000 0.994 326 E CA 1.548 57.964 56.400 0.027 0.000 0.800 326 E CB -0.761 28.938 29.700 -0.003 0.000 0.752 326 E HN 0.359 nan 8.360 nan 0.000 0.447 327 P HA -0.071 nan 4.420 nan 0.000 0.220 327 P C 0.971 178.340 177.300 0.115 0.000 1.148 327 P CA 1.419 64.558 63.100 0.065 0.000 0.803 327 P CB 0.054 31.820 31.700 0.110 0.000 0.782 328 T N -0.765 113.886 114.554 0.162 0.000 2.857 328 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 328 T C 1.745 176.488 174.700 0.072 0.000 1.048 328 T CA 0.872 63.081 62.100 0.182 0.000 1.139 328 T CB -0.715 68.234 68.868 0.136 0.000 0.874 328 T HN 0.074 nan 8.240 nan 0.000 0.455 329 I N 1.353 121.940 120.570 0.028 0.000 2.252 329 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 329 I C 2.889 179.023 176.117 0.029 0.000 1.102 329 I CA 0.962 62.266 61.300 0.006 0.000 1.385 329 I CB -0.415 37.584 38.000 -0.001 0.000 1.064 329 I HN 0.190 nan 8.210 nan 0.000 0.414 330 A N 0.779 123.619 122.820 0.032 0.000 1.902 330 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 330 A C 2.546 180.155 177.584 0.041 0.000 1.181 330 A CA 1.882 53.936 52.037 0.028 0.000 0.623 330 A CB -0.798 18.210 19.000 0.014 0.000 0.818 330 A HN 0.433 nan 8.150 nan 0.000 0.443 331 A N -0.334 122.501 122.820 0.026 0.000 1.877 331 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 331 A C 2.183 179.874 177.584 0.179 0.000 1.186 331 A CA 1.533 53.541 52.037 -0.049 0.000 0.620 331 A CB -0.608 18.188 19.000 -0.340 0.000 0.822 331 A HN 0.469 nan 8.150 nan 0.000 0.443 332 L N -1.059 120.316 121.223 0.254 0.000 2.093 332 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 332 L C 2.808 179.794 176.870 0.194 0.000 1.085 332 L CA 1.575 56.591 54.840 0.294 0.000 0.755 332 L CB -0.435 41.659 42.059 0.059 0.000 0.904 332 L HN 0.474 nan 8.230 nan 0.000 0.435 333 R N 0.312 120.878 120.500 0.110 0.000 2.083 333 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 333 R C 1.789 178.151 176.300 0.103 0.000 1.137 333 R CA 2.168 58.314 56.100 0.076 0.000 0.951 333 R CB -0.218 30.108 30.300 0.042 0.000 0.851 333 R HN 0.300 nan 8.270 nan 0.000 0.434 334 D N -0.070 120.400 120.400 0.115 0.000 2.117 334 D HA -0.167 4.472 4.640 -0.000 0.000 0.197 334 D C 1.534 177.898 176.300 0.106 0.000 0.987 334 D CA 0.984 55.040 54.000 0.092 0.000 0.829 334 D CB -0.390 40.459 40.800 0.083 0.000 0.961 334 D HN 0.202 nan 8.370 nan 0.000 0.460 335 F N 0.949 120.939 119.950 0.066 0.000 2.250 335 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 335 F C 2.047 177.827 175.800 -0.034 0.000 1.077 335 F CA 0.871 58.867 58.000 -0.007 0.000 1.348 335 F CB -0.075 39.033 39.000 0.180 0.000 1.040 335 F HN -0.146 nan 8.300 nan 0.000 0.509 336 M N -0.021 119.662 119.600 0.138 0.000 2.267 336 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 336 M C 2.508 178.859 176.300 0.086 0.000 1.063 336 M CA 1.267 56.707 55.300 0.233 0.000 1.090 336 M CB -2.221 30.500 32.600 0.201 0.000 1.392 336 M HN 0.273 nan 8.290 nan 0.000 0.422 337 G N -0.008 108.751 108.800 -0.067 0.000 2.448 337 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 337 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 337 G C 1.519 176.295 174.900 -0.206 0.000 1.127 337 G CA 0.410 45.455 45.100 -0.092 0.000 0.766 337 G HN 0.412 nan 8.290 nan 0.000 0.552 338 L N -0.255 120.659 121.223 -0.515 0.000 2.201 338 L HA 0.203 4.542 4.340 -0.000 0.000 0.212 338 L C 2.346 179.010 176.870 -0.343 0.000 1.105 338 L CA 1.175 55.600 54.840 -0.692 0.000 0.775 338 L CB -0.533 40.673 42.059 -1.421 0.000 0.913 338 L HN 0.252 nan 8.230 nan 0.000 0.440 339 F N -0.457 119.446 119.950 -0.078 0.000 2.269 339 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 339 F C 2.413 178.248 175.800 0.058 0.000 1.082 339 F CA 0.957 59.002 58.000 0.075 0.000 1.360 339 F CB -0.672 38.381 39.000 0.088 0.000 1.041 339 F HN 0.195 nan 8.300 nan 0.000 0.512 340 A N -0.396 122.530 122.820 0.177 0.000 2.119 340 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 340 A C 2.089 179.747 177.584 0.124 0.000 1.153 340 A CA 0.910 53.023 52.037 0.128 0.000 0.692 340 A CB -0.291 18.756 19.000 0.080 0.000 0.799 340 A HN 0.101 nan 8.150 nan 0.000 0.458 341 K N -0.260 120.216 120.400 0.128 0.000 2.418 341 K HA 0.182 4.502 4.320 -0.000 0.000 0.195 341 K C 0.344 177.175 176.600 0.386 0.000 1.035 341 K CA 0.070 56.472 56.287 0.192 0.000 1.003 341 K CB -0.316 32.235 32.500 0.084 0.000 0.793 341 K HN 0.456 nan 8.250 nan 0.000 0.494 342 L N 2.250 123.663 121.223 0.317 0.000 2.464 342 L HA 0.122 4.462 4.340 -0.000 0.000 0.264 342 L C -2.005 174.988 176.870 0.206 0.000 1.199 342 L CA -1.905 53.065 54.840 0.217 0.000 0.818 342 L CB -0.228 41.891 42.059 0.101 0.000 1.102 342 L HN -0.155 nan 8.230 nan 0.000 0.473 343 P HA 0.072 nan 4.420 nan 0.000 0.268 343 P C -0.701 176.683 177.300 0.141 0.000 1.205 343 P CA -0.277 62.938 63.100 0.192 0.000 0.771 343 P CB 0.638 32.484 31.700 0.245 0.000 0.858 344 A N 2.964 125.848 122.820 0.105 0.000 2.561 344 A HA 0.369 4.689 4.320 -0.000 0.000 0.234 344 A C 1.585 179.197 177.584 0.047 0.000 1.055 344 A CA 0.843 52.923 52.037 0.071 0.000 0.756 344 A CB -1.282 17.752 19.000 0.056 0.000 0.986 344 A HN 0.919 nan 8.150 nan 0.000 0.505 345 G N 1.446 110.261 108.800 0.025 0.000 2.179 345 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.260 345 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.260 345 G C 0.949 175.825 174.900 -0.041 0.000 0.977 345 G CA 1.149 46.243 45.100 -0.010 0.000 0.641 345 G HN 1.109 nan 8.290 nan 0.000 0.533 346 T N -0.749 113.797 114.554 -0.014 0.000 2.737 346 T HA 0.239 4.589 4.350 -0.000 0.000 0.265 346 T C 1.201 175.845 174.700 -0.093 0.000 1.038 346 T CA 2.338 64.398 62.100 -0.066 0.000 1.144 346 T CB -0.006 68.897 68.868 0.059 0.000 0.866 346 T HN 0.917 nan 8.240 nan 0.000 0.434 347 T N 0.394 114.925 114.554 -0.039 0.000 2.711 347 T HA 0.502 4.852 4.350 -0.000 0.000 0.302 347 T C -2.351 172.317 174.700 -0.053 0.000 1.373 347 T CA -0.786 61.278 62.100 -0.061 0.000 1.000 347 T CB 1.833 70.669 68.868 -0.053 0.000 1.483 347 T HN 0.315 nan 8.240 nan 0.000 0.499 348 D N -0.049 120.301 120.400 -0.083 0.000 2.610 348 D HA 0.389 5.029 4.640 -0.000 0.000 0.271 348 D C 0.805 177.036 176.300 -0.115 0.000 1.174 348 D CA -0.798 53.156 54.000 -0.078 0.000 0.949 348 D CB 1.034 41.804 40.800 -0.050 0.000 1.430 348 D HN 0.561 nan 8.370 nan 0.000 0.467 349 K N -0.301 120.044 120.400 -0.091 0.000 2.074 349 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 349 K C 1.600 178.159 176.600 -0.067 0.000 1.048 349 K CA 1.852 58.083 56.287 -0.094 0.000 0.926 349 K CB 0.042 32.511 32.500 -0.051 0.000 0.713 349 K HN 0.551 nan 8.250 nan 0.000 0.444 350 E N 0.306 120.482 120.200 -0.040 0.000 2.077 350 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 350 E C 1.744 178.338 176.600 -0.010 0.000 0.989 350 E CA 1.307 57.700 56.400 -0.011 0.000 0.800 350 E CB 0.119 29.813 29.700 -0.009 0.000 0.746 350 E HN 0.375 nan 8.360 nan 0.000 0.452 351 E N 0.252 120.428 120.200 -0.040 0.000 2.077 351 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 351 E C 2.253 178.833 176.600 -0.033 0.000 0.989 351 E CA 1.098 57.476 56.400 -0.038 0.000 0.800 351 E CB -0.100 29.560 29.700 -0.067 0.000 0.746 351 E HN 0.382 nan 8.360 nan 0.000 0.452 352 I N 1.047 121.549 120.570 -0.113 0.000 2.179 352 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 352 I C 2.471 178.596 176.117 0.014 0.000 1.088 352 I CA 1.205 62.419 61.300 -0.142 0.000 1.357 352 I CB -0.438 37.277 38.000 -0.475 0.000 1.051 352 I HN 0.084 nan 8.210 nan 0.000 0.409 353 T N 0.801 115.356 114.554 0.002 0.000 2.708 353 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 353 T C 2.087 176.900 174.700 0.188 0.000 1.037 353 T CA 1.482 63.619 62.100 0.062 0.000 1.146 353 T CB -0.381 68.546 68.868 0.099 0.000 0.865 353 T HN 0.477 nan 8.240 nan 0.000 0.435 354 A N 1.956 124.886 122.820 0.183 0.000 1.940 354 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 354 A C 2.595 180.308 177.584 0.214 0.000 1.176 354 A CA 2.256 54.421 52.037 0.213 0.000 0.631 354 A CB -0.933 18.133 19.000 0.109 0.000 0.814 354 A HN 0.618 nan 8.150 nan 0.000 0.446 355 S N -0.255 115.554 115.700 0.183 0.000 2.402 355 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 355 S C 1.885 176.691 174.600 0.343 0.000 1.021 355 S CA 1.318 59.649 58.200 0.218 0.000 0.974 355 S CB -0.631 62.677 63.200 0.181 0.000 0.800 355 S HN 0.437 nan 8.310 nan 0.000 0.484 356 L N -0.585 120.826 121.223 0.313 0.000 2.056 356 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 356 L C 2.566 179.482 176.870 0.077 0.000 1.078 356 L CA 1.518 56.441 54.840 0.139 0.000 0.749 356 L CB -0.569 41.402 42.059 -0.147 0.000 0.901 356 L HN 0.291 nan 8.230 nan 0.000 0.433 357 Y N -0.214 120.163 120.300 0.127 0.000 2.274 357 Y HA -0.222 4.327 4.550 -0.000 0.000 0.290 357 Y C 2.794 178.775 175.900 0.135 0.000 1.145 357 Y CA 0.992 59.162 58.100 0.117 0.000 1.203 357 Y CB -0.065 38.447 38.460 0.088 0.000 0.984 357 Y HN 0.048 nan 8.280 nan 0.000 0.533 358 R N -0.699 119.971 120.500 0.284 0.000 2.073 358 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 358 R C 2.143 178.575 176.300 0.220 0.000 1.134 358 R CA 1.645 57.873 56.100 0.214 0.000 0.952 358 R CB -0.740 29.656 30.300 0.159 0.000 0.850 358 R HN 0.195 nan 8.270 nan 0.000 0.433 359 V N 0.555 120.606 119.914 0.228 0.000 2.295 359 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 359 V C 2.370 178.626 176.094 0.270 0.000 1.049 359 V CA 1.551 63.987 62.300 0.226 0.000 1.024 359 V CB -0.281 31.685 31.823 0.238 0.000 0.648 359 V HN 0.121 nan 8.190 nan 0.000 0.447 360 V N 0.116 120.179 119.914 0.249 0.000 2.358 360 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 360 V C 2.256 178.599 176.094 0.414 0.000 1.047 360 V CA 2.088 64.586 62.300 0.329 0.000 1.035 360 V CB -0.683 31.276 31.823 0.225 0.000 0.658 360 V HN 0.542 nan 8.190 nan 0.000 0.452 361 D N 0.019 120.617 120.400 0.331 0.000 2.144 361 D HA -0.141 4.498 4.640 -0.000 0.000 0.200 361 D C 1.908 178.357 176.300 0.250 0.000 0.978 361 D CA 1.242 55.404 54.000 0.270 0.000 0.833 361 D CB -0.311 40.622 40.800 0.221 0.000 0.961 361 D HN 0.408 nan 8.370 nan 0.000 0.470 362 D N -0.417 120.148 120.400 0.275 0.000 2.144 362 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 362 D C 1.847 178.371 176.300 0.374 0.000 0.978 362 D CA 0.478 54.642 54.000 0.273 0.000 0.833 362 D CB -0.399 40.567 40.800 0.277 0.000 0.961 362 D HN 0.325 nan 8.370 nan 0.000 0.470 363 W N 1.679 123.152 121.300 0.288 0.000 2.381 363 W HA -0.058 4.602 4.660 -0.000 0.000 0.301 363 W C 2.029 178.759 176.519 0.352 0.000 1.205 363 W CA 0.942 58.523 57.345 0.394 0.000 1.285 363 W CB -0.482 29.114 29.460 0.227 0.000 1.133 363 W HN -0.141 nan 8.180 nan 0.000 0.521 364 I N 0.547 121.165 120.570 0.079 0.000 2.226 364 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 364 I C 2.306 178.353 176.117 -0.116 0.000 1.100 364 I CA 1.846 63.046 61.300 -0.166 0.000 1.374 364 I CB -0.539 37.492 38.000 0.052 0.000 1.057 364 I HN 0.063 nan 8.210 nan 0.000 0.413 365 E N 0.640 120.840 120.200 0.000 0.000 2.028 365 E HA -0.215 4.134 4.350 -0.000 0.000 0.191 365 E C 1.538 178.084 176.600 -0.090 0.000 0.988 365 E CA 1.360 57.747 56.400 -0.022 0.000 0.799 365 E CB -0.002 29.717 29.700 0.032 0.000 0.755 365 E HN 0.437 nan 8.360 nan 0.000 0.447 366 D N -1.342 118.998 120.400 -0.101 0.000 2.323 366 D HA -0.042 4.598 4.640 -0.000 0.000 0.209 366 D C 0.819 176.777 176.300 -0.570 0.000 0.973 366 D CA 1.006 54.796 54.000 -0.351 0.000 0.874 366 D CB 0.245 40.742 40.800 -0.506 0.000 0.930 366 D HN 0.286 nan 8.370 nan 0.000 0.521 367 Y N -0.238 119.973 120.300 -0.149 0.000 3.208 367 Y HA 0.364 4.913 4.550 -0.000 0.000 0.205 367 Y C 2.233 177.895 175.900 -0.397 0.000 0.923 367 Y CA -0.006 57.986 58.100 -0.181 0.000 1.596 367 Y CB -0.735 37.696 38.460 -0.047 0.000 1.478 367 Y HN -0.146 nan 8.280 nan 0.000 0.409 368 A N 0.973 123.491 122.820 -0.503 0.000 1.892 368 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 368 A C 2.299 179.788 177.584 -0.159 0.000 1.188 368 A CA 3.018 54.806 52.037 -0.414 0.000 0.631 368 A CB -1.351 17.188 19.000 -0.769 0.000 0.822 368 A HN 0.543 nan 8.150 nan 0.000 0.447 369 S N -0.489 115.095 115.700 -0.194 0.000 2.419 369 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 369 S C 1.825 176.329 174.600 -0.160 0.000 1.016 369 S CA 1.110 59.234 58.200 -0.126 0.000 0.974 369 S CB -0.441 62.694 63.200 -0.108 0.000 0.786 369 S HN 0.529 nan 8.310 nan 0.000 0.492 370 R N 1.821 122.135 120.500 -0.309 0.000 2.193 370 R HA 0.113 4.453 4.340 -0.000 0.000 0.229 370 R C 1.936 178.080 176.300 -0.259 0.000 1.110 370 R CA 1.251 57.091 56.100 -0.433 0.000 0.988 370 R CB -0.975 28.640 30.300 -1.142 0.000 0.871 370 R HN 0.850 nan 8.270 nan 0.000 0.458 371 I N -2.524 117.968 120.570 -0.130 0.000 3.936 371 I HA 0.248 4.418 4.170 -0.000 0.000 0.330 371 I C -0.974 175.175 176.117 0.054 0.000 1.509 371 I CA -0.289 61.023 61.300 0.021 0.000 1.126 371 I CB 0.372 38.451 38.000 0.132 0.000 1.115 371 I HN -0.213 nan 8.210 nan 0.000 0.424 372 D N 1.615 122.029 120.400 0.022 0.000 2.870 372 D HA -0.268 4.372 4.640 -0.000 0.000 0.228 372 D C -0.269 176.072 176.300 0.068 0.000 1.147 372 D CA 0.820 54.835 54.000 0.026 0.000 0.757 372 D CB -1.605 39.201 40.800 0.010 0.000 1.091 372 D HN 0.529 nan 8.370 nan 0.000 0.429 373 F N 1.671 121.607 119.950 -0.022 0.000 2.445 373 F HA 0.187 4.714 4.527 -0.000 0.000 0.359 373 F C 0.793 176.598 175.800 0.009 0.000 1.101 373 F CA -0.520 57.492 58.000 0.020 0.000 1.177 373 F CB 0.631 39.665 39.000 0.057 0.000 1.110 373 F HN -0.339 nan 8.300 nan 0.000 0.522 374 K N 6.786 126.880 120.400 -0.510 0.000 2.121 374 K HA 0.284 4.604 4.320 -0.000 0.000 0.235 374 K C -0.087 176.323 176.600 -0.317 0.000 1.200 374 K CA -0.038 56.057 56.287 -0.320 0.000 1.115 374 K CB -0.214 32.137 32.500 -0.248 0.000 1.474 374 K HN 0.611 nan 8.250 nan 0.000 0.295 375 A N 1.992 124.807 122.820 -0.007 0.000 2.354 375 A HA 0.135 4.455 4.320 -0.000 0.000 0.269 375 A C -0.092 177.602 177.584 0.183 0.000 1.109 375 A CA -0.448 51.745 52.037 0.261 0.000 0.800 375 A CB 0.355 19.683 19.000 0.546 0.000 1.045 375 A HN 0.499 nan 8.150 nan 0.000 0.489 376 D N 1.925 122.445 120.400 0.199 0.000 2.454 376 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 376 D C 1.318 177.741 176.300 0.205 0.000 1.081 376 D CA -0.472 53.623 54.000 0.157 0.000 0.864 376 D CB 0.785 41.651 40.800 0.110 0.000 1.040 376 D HN 0.641 nan 8.370 nan 0.000 0.517 377 R N 3.025 123.665 120.500 0.234 0.000 2.096 377 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 377 R C 1.141 177.613 176.300 0.287 0.000 1.127 377 R CA 1.632 57.904 56.100 0.287 0.000 0.968 377 R CB -0.334 30.174 30.300 0.346 0.000 0.861 377 R HN 0.292 nan 8.270 nan 0.000 0.440 378 D N 0.691 121.272 120.400 0.302 0.000 2.183 378 D HA -0.186 4.454 4.640 -0.000 0.000 0.203 378 D C 1.715 178.096 176.300 0.134 0.000 0.969 378 D CA 0.845 55.018 54.000 0.289 0.000 0.842 378 D CB -0.291 40.664 40.800 0.258 0.000 0.957 378 D HN 0.468 nan 8.370 nan 0.000 0.484 379 Q N 0.280 120.150 119.800 0.116 0.000 2.119 379 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 379 Q C 2.571 178.606 176.000 0.057 0.000 0.972 379 Q CA 0.710 56.561 55.803 0.080 0.000 0.847 379 Q CB 0.079 28.867 28.738 0.083 0.000 0.903 379 Q HN 0.383 nan 8.270 nan 0.000 0.433 380 I N -0.319 120.292 120.570 0.068 0.000 2.202 380 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 380 I C 2.169 178.253 176.117 -0.054 0.000 1.091 380 I CA 0.801 62.119 61.300 0.031 0.000 1.368 380 I CB -0.215 37.826 38.000 0.069 0.000 1.058 380 I HN 0.024 nan 8.210 nan 0.000 0.410 381 V N 0.999 120.834 119.914 -0.131 0.000 2.343 381 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 381 V C 2.406 178.416 176.094 -0.140 0.000 1.051 381 V CA 1.841 63.984 62.300 -0.261 0.000 1.036 381 V CB -0.690 30.737 31.823 -0.660 0.000 0.654 381 V HN 0.384 nan 8.190 nan 0.000 0.451 382 K N 0.171 120.535 120.400 -0.059 0.000 2.097 382 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 382 K C 2.275 178.866 176.600 -0.016 0.000 1.049 382 K CA 1.421 57.699 56.287 -0.016 0.000 0.933 382 K CB -0.385 32.128 32.500 0.022 0.000 0.717 382 K HN 0.490 nan 8.250 nan 0.000 0.442 383 A N 0.920 123.732 122.820 -0.014 0.000 1.930 383 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 383 A C 2.329 179.902 177.584 -0.018 0.000 1.175 383 A CA 1.268 53.301 52.037 -0.006 0.000 0.627 383 A CB -0.448 18.555 19.000 0.004 0.000 0.815 383 A HN 0.067 nan 8.150 nan 0.000 0.443 384 V N 0.078 119.964 119.914 -0.047 0.000 2.379 384 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 384 V C 2.441 178.511 176.094 -0.041 0.000 1.044 384 V CA 1.583 63.850 62.300 -0.055 0.000 1.036 384 V CB -0.711 31.039 31.823 -0.122 0.000 0.664 384 V HN 0.564 nan 8.190 nan 0.000 0.453 385 L N 0.490 121.682 121.223 -0.053 0.000 2.261 385 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 385 L C 2.609 179.475 176.870 -0.007 0.000 1.114 385 L CA 1.194 56.014 54.840 -0.034 0.000 0.777 385 L CB -0.772 41.265 42.059 -0.038 0.000 0.910 385 L HN 0.380 nan 8.230 nan 0.000 0.440 386 A N 0.330 123.149 122.820 -0.002 0.000 2.131 386 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 386 A C 2.269 179.862 177.584 0.016 0.000 1.158 386 A CA 1.512 53.553 52.037 0.008 0.000 0.665 386 A CB -0.832 18.172 19.000 0.008 0.000 0.795 386 A HN 0.456 nan 8.150 nan 0.000 0.460 387 G N -1.036 107.777 108.800 0.023 0.000 2.813 387 G HA2 0.263 4.223 3.960 -0.000 0.000 0.209 387 G HA3 0.263 4.223 3.960 -0.000 0.000 0.209 387 G C 0.530 175.459 174.900 0.049 0.000 1.150 387 G CA -0.301 44.821 45.100 0.037 0.000 0.785 387 G HN 0.414 nan 8.290 nan 0.000 0.535 388 L N 1.213 122.465 121.223 0.047 0.000 2.462 388 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 388 L C 0.586 177.483 176.870 0.045 0.000 1.166 388 L CA 0.070 54.946 54.840 0.059 0.000 0.880 388 L CB 0.876 42.953 42.059 0.030 0.000 1.142 388 L HN 0.104 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.433 120.400 0.055 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.311 56.287 0.041 0.000 0.838 389 K CB 0.000 32.522 32.500 0.036 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543