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 1fyz_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 0.311 119.914 119.600 0.004 0.000 2.132 3 M HA 0.071 4.551 4.480 -0.000 0.000 0.263 3 M C 0.697 177.000 176.300 0.005 0.000 1.065 3 M CA 1.569 56.872 55.300 0.005 0.000 1.122 3 M CB -0.303 32.299 32.600 0.004 0.000 1.365 3 M HN 0.681 nan 8.290 nan 0.000 0.411 4 L N -0.020 121.206 121.223 0.005 0.000 2.375 4 L HA 0.263 4.603 4.340 -0.000 0.000 0.215 4 L C 1.211 178.084 176.870 0.005 0.000 1.108 4 L CA 1.235 56.078 54.840 0.005 0.000 0.830 4 L CB -1.486 40.576 42.059 0.005 0.000 0.959 4 L HN 0.586 nan 8.230 nan 0.000 0.457 5 G N 0.412 109.215 108.800 0.005 0.000 2.795 5 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.664 5 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.664 5 G C 0.397 175.300 174.900 0.005 0.000 1.381 5 G CA -0.017 45.087 45.100 0.005 0.000 0.853 5 G HN 0.260 nan 8.290 nan 0.000 0.545 6 E N -0.351 119.852 120.200 0.005 0.000 2.201 6 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 6 E C 1.632 178.235 176.600 0.005 0.000 0.957 6 E CA -0.040 56.362 56.400 0.005 0.000 0.858 6 E CB 0.281 29.984 29.700 0.004 0.000 0.816 6 E HN 0.513 nan 8.360 nan 0.000 0.475 7 R N 2.223 122.726 120.500 0.005 0.000 2.421 7 R HA 0.071 4.411 4.340 -0.000 0.000 0.305 7 R C -0.594 175.709 176.300 0.006 0.000 1.039 7 R CA 0.080 56.183 56.100 0.005 0.000 1.003 7 R CB 0.346 30.650 30.300 0.006 0.000 0.959 7 R HN -0.070 nan 8.270 nan 0.000 0.427 8 R N 3.871 124.375 120.500 0.005 0.000 2.404 8 R HA 0.282 4.622 4.340 -0.000 0.000 0.291 8 R C -0.287 176.017 176.300 0.006 0.000 1.025 8 R CA -0.454 55.649 56.100 0.005 0.000 0.991 8 R CB 1.337 31.640 30.300 0.005 0.000 1.053 8 R HN 0.503 nan 8.270 nan 0.000 0.479 9 R N 0.744 121.247 120.500 0.006 0.000 2.445 9 R HA 0.190 4.530 4.340 -0.000 0.000 0.308 9 R C 1.112 177.416 176.300 0.007 0.000 0.961 9 R CA -0.426 55.678 56.100 0.007 0.000 0.862 9 R CB 1.735 32.040 30.300 0.008 0.000 1.144 9 R HN 0.891 nan 8.270 nan 0.000 0.447 10 G N 2.203 111.007 108.800 0.007 0.000 2.499 10 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.221 10 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.221 10 G C 1.029 175.933 174.900 0.007 0.000 1.109 10 G CA 0.569 45.673 45.100 0.006 0.000 0.749 10 G HN 0.422 nan 8.290 nan 0.000 0.568 11 L N 1.107 122.334 121.223 0.007 0.000 2.270 11 L HA 0.156 4.496 4.340 -0.000 0.000 0.210 11 L C 2.693 179.568 176.870 0.007 0.000 1.104 11 L CA 2.379 57.224 54.840 0.008 0.000 0.804 11 L CB -0.077 41.987 42.059 0.009 0.000 0.937 11 L HN 0.299 nan 8.230 nan 0.000 0.450 12 T N -5.541 109.017 114.554 0.007 0.000 2.959 12 T HA 0.138 4.487 4.350 -0.000 0.000 0.254 12 T C 0.570 175.273 174.700 0.006 0.000 1.003 12 T CA -0.036 62.068 62.100 0.007 0.000 0.950 12 T CB -0.428 68.444 68.868 0.007 0.000 1.090 12 T HN 0.235 nan 8.240 nan 0.000 0.503 13 D N 3.234 123.637 120.400 0.006 0.000 2.358 13 D HA 0.256 4.896 4.640 -0.000 0.000 0.258 13 D C -1.471 174.832 176.300 0.005 0.000 1.223 13 D CA -1.867 52.136 54.000 0.005 0.000 0.886 13 D CB 1.344 42.147 40.800 0.005 0.000 1.120 13 D HN -0.032 nan 8.370 nan 0.000 0.482 14 P HA -0.248 nan 4.420 nan 0.000 0.216 14 P C 0.998 178.300 177.300 0.004 0.000 1.167 14 P CA 1.181 64.283 63.100 0.004 0.000 0.914 14 P CB 0.137 31.839 31.700 0.004 0.000 0.793 15 E N -0.926 119.276 120.200 0.004 0.000 2.038 15 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 15 E C 1.915 178.517 176.600 0.004 0.000 1.000 15 E CA 1.555 57.957 56.400 0.004 0.000 0.803 15 E CB -0.465 29.237 29.700 0.003 0.000 0.750 15 E HN 0.115 nan 8.360 nan 0.000 0.448 16 M N 0.202 119.805 119.600 0.004 0.000 2.132 16 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 16 M C 2.440 178.742 176.300 0.005 0.000 1.065 16 M CA 1.522 56.825 55.300 0.004 0.000 1.122 16 M CB -0.123 32.480 32.600 0.005 0.000 1.365 16 M HN 0.219 nan 8.290 nan 0.000 0.411 17 A N 0.463 123.286 122.820 0.005 0.000 1.902 17 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 17 A C 2.384 179.970 177.584 0.004 0.000 1.181 17 A CA 1.928 53.968 52.037 0.005 0.000 0.623 17 A CB -1.007 17.996 19.000 0.005 0.000 0.818 17 A HN 0.495 nan 8.150 nan 0.000 0.443 18 A N -0.566 122.256 122.820 0.004 0.000 1.908 18 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 18 A C 2.225 179.811 177.584 0.003 0.000 1.181 18 A CA 1.862 53.901 52.037 0.004 0.000 0.627 18 A CB -0.913 18.089 19.000 0.003 0.000 0.818 18 A HN 0.406 nan 8.150 nan 0.000 0.445 19 V N 0.081 119.997 119.914 0.004 0.000 2.358 19 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 19 V C 2.405 178.501 176.094 0.004 0.000 1.047 19 V CA 1.979 64.281 62.300 0.003 0.000 1.035 19 V CB -0.632 31.193 31.823 0.003 0.000 0.658 19 V HN 0.573 nan 8.190 nan 0.000 0.452 20 I N -0.530 120.043 120.570 0.004 0.000 2.202 20 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 20 I C 2.314 178.434 176.117 0.004 0.000 1.091 20 I CA 1.527 62.829 61.300 0.004 0.000 1.368 20 I CB -0.292 37.711 38.000 0.005 0.000 1.058 20 I HN 0.245 nan 8.210 nan 0.000 0.410 21 L N 0.570 121.795 121.223 0.004 0.000 2.083 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 21 L C 2.565 179.437 176.870 0.003 0.000 1.083 21 L CA 1.145 55.987 54.840 0.004 0.000 0.752 21 L CB -0.560 41.501 42.059 0.004 0.000 0.899 21 L HN 0.185 nan 8.230 nan 0.000 0.433 22 K N 0.983 121.385 120.400 0.003 0.000 2.148 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 22 K C 1.781 178.382 176.600 0.002 0.000 1.050 22 K CA 1.533 57.821 56.287 0.002 0.000 0.942 22 K CB -0.213 32.289 32.500 0.002 0.000 0.724 22 K HN 0.215 nan 8.250 nan 0.000 0.446 23 A N 0.263 123.085 122.820 0.003 0.000 2.208 23 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 23 A C 0.443 178.029 177.584 0.002 0.000 1.161 23 A CA -0.116 51.923 52.037 0.002 0.000 0.782 23 A CB -0.332 18.669 19.000 0.003 0.000 0.816 23 A HN 0.224 nan 8.150 nan 0.000 0.477 24 L N 1.844 123.069 121.223 0.003 0.000 2.426 24 L HA 0.220 4.560 4.340 -0.000 0.000 0.271 24 L C -1.505 175.366 176.870 0.002 0.000 1.169 24 L CA -1.596 53.245 54.840 0.002 0.000 0.836 24 L CB 0.353 42.414 42.059 0.003 0.000 1.112 24 L HN 0.252 nan 8.230 nan 0.000 0.465 25 P HA 0.040 nan 4.420 nan 0.000 0.274 25 P C 0.024 177.324 177.300 0.000 0.000 1.256 25 P CA -0.463 62.637 63.100 0.000 0.000 0.795 25 P CB 0.914 32.614 31.700 -0.001 0.000 1.038 26 E N -0.107 120.093 120.200 -0.001 0.000 2.208 26 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 26 E C 0.207 176.806 176.600 -0.001 0.000 0.988 26 E CA 0.450 56.849 56.400 -0.000 0.000 0.828 26 E CB 0.010 29.709 29.700 -0.001 0.000 0.763 26 E HN 0.588 nan 8.360 nan 0.000 0.478 27 A N 0.107 122.926 122.820 -0.002 0.000 2.610 27 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 27 A C -2.724 174.858 177.584 -0.003 0.000 1.086 27 A CA -1.417 50.619 52.037 -0.002 0.000 0.677 27 A CB 0.586 19.583 19.000 -0.004 0.000 1.278 27 A HN -0.010 nan 8.150 nan 0.000 0.414 28 P HA 0.173 nan 4.420 nan 0.000 0.265 28 P C 0.374 177.669 177.300 -0.008 0.000 1.187 28 P CA 0.034 63.130 63.100 -0.005 0.000 0.766 28 P CB 0.321 32.017 31.700 -0.007 0.000 0.820 29 L N 0.961 122.179 121.223 -0.008 0.000 2.650 29 L HA 0.114 4.453 4.340 -0.000 0.000 0.235 29 L C 0.619 177.479 176.870 -0.016 0.000 1.149 29 L CA 0.891 55.725 54.840 -0.010 0.000 0.887 29 L CB -0.362 41.693 42.059 -0.006 0.000 1.021 29 L HN 0.446 nan 8.230 nan 0.000 0.441 30 D N -1.398 118.989 120.400 -0.021 0.000 2.812 30 D HA 0.127 4.767 4.640 -0.000 0.000 0.210 30 D C 0.386 176.663 176.300 -0.038 0.000 1.260 30 D CA -0.081 53.898 54.000 -0.035 0.000 0.817 30 D CB 1.891 42.666 40.800 -0.041 0.000 1.694 30 D HN -0.052 nan 8.370 nan 0.000 0.530 31 G N 2.182 110.955 108.800 -0.046 0.000 2.813 31 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.209 31 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.209 31 G C 0.800 175.666 174.900 -0.058 0.000 1.150 31 G CA -0.124 44.951 45.100 -0.042 0.000 0.785 31 G HN 0.360 nan 8.290 nan 0.000 0.535 32 N N 1.702 120.345 118.700 -0.095 0.000 2.739 32 N HA 0.012 4.752 4.740 -0.000 0.000 0.266 32 N C 0.816 176.274 175.510 -0.087 0.000 1.168 32 N CA -0.357 52.609 53.050 -0.141 0.000 1.055 32 N CB -0.702 37.605 38.487 -0.301 0.000 1.393 32 N HN 0.522 nan 8.380 nan 0.000 0.514 33 N N 0.895 119.573 118.700 -0.038 0.000 2.346 33 N HA 0.024 4.764 4.740 -0.000 0.000 0.225 33 N C -0.642 174.882 175.510 0.024 0.000 1.144 33 N CA -0.268 52.780 53.050 -0.003 0.000 0.837 33 N CB 0.199 38.686 38.487 0.000 0.000 1.069 33 N HN 0.143 nan 8.380 nan 0.000 0.487 34 K N 1.430 121.856 120.400 0.042 0.000 2.347 34 K HA 0.159 4.479 4.320 -0.000 0.000 0.262 34 K C -0.350 176.359 176.600 0.182 0.000 1.052 34 K CA -0.673 55.667 56.287 0.089 0.000 0.946 34 K CB 1.324 33.878 32.500 0.090 0.000 1.220 34 K HN 0.232 nan 8.250 nan 0.000 0.450 35 M N 1.902 121.569 119.600 0.112 0.000 2.238 35 M HA 0.052 4.532 4.480 -0.000 0.000 0.350 35 M C 0.689 176.995 176.300 0.010 0.000 1.321 35 M CA 1.561 56.925 55.300 0.107 0.000 1.097 35 M CB -0.085 32.538 32.600 0.038 0.000 1.713 35 M HN 0.972 nan 8.290 nan 0.000 0.455 36 G N 5.525 114.276 108.800 -0.082 0.000 2.136 36 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 36 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 36 G C 0.067 174.635 174.900 -0.552 0.000 0.989 36 G CA 0.676 45.473 45.100 -0.506 0.000 0.682 36 G HN 1.021 nan 8.290 nan 0.000 0.522 37 Y N -0.278 119.920 120.300 -0.170 0.000 2.384 37 Y HA 0.117 4.667 4.550 -0.000 0.000 0.289 37 Y C 2.063 177.938 175.900 -0.043 0.000 1.152 37 Y CA 1.339 59.402 58.100 -0.062 0.000 1.258 37 Y CB -0.780 37.709 38.460 0.048 0.000 0.979 37 Y HN 0.603 nan 8.280 nan 0.000 0.549 38 F N -0.691 118.855 119.950 -0.674 0.000 2.797 38 F HA 0.427 4.954 4.527 -0.000 0.000 0.302 38 F C 0.025 175.724 175.800 -0.168 0.000 1.130 38 F CA -1.163 56.585 58.000 -0.421 0.000 1.387 38 F CB -0.931 37.693 39.000 -0.628 0.000 1.107 38 F HN -0.183 nan 8.300 nan 0.000 0.577 39 V N 1.631 121.202 119.914 -0.571 0.000 2.530 39 V HA 0.111 4.231 4.120 -0.000 0.000 0.282 39 V C 0.479 176.490 176.094 -0.138 0.000 1.048 39 V CA -0.523 61.601 62.300 -0.294 0.000 0.997 39 V CB 1.032 32.614 31.823 -0.401 0.000 0.987 39 V HN 0.248 nan 8.190 nan 0.000 0.477 40 T N 8.042 122.557 114.554 -0.065 0.000 2.751 40 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 40 T C -2.226 172.412 174.700 -0.103 0.000 0.919 40 T CA -0.512 61.554 62.100 -0.056 0.000 1.136 40 T CB 0.450 69.299 68.868 -0.031 0.000 0.875 40 T HN 0.503 nan 8.240 nan 0.000 0.532 41 P HA 0.264 nan 4.420 nan 0.000 0.271 41 P C 0.637 177.830 177.300 -0.179 0.000 1.216 41 P CA -0.549 62.499 63.100 -0.087 0.000 0.771 41 P CB 0.804 32.501 31.700 -0.005 0.000 0.864 42 R N 3.248 123.525 120.500 -0.372 0.000 2.119 42 R HA 0.054 4.393 4.340 -0.000 0.000 0.222 42 R C 0.294 176.178 176.300 -0.692 0.000 1.088 42 R CA 1.316 56.988 56.100 -0.713 0.000 0.984 42 R CB -0.056 29.401 30.300 -1.405 0.000 0.884 42 R HN 0.501 nan 8.270 nan 0.000 0.447 43 W N 0.155 121.471 121.300 0.026 0.000 2.901 43 W HA 0.330 4.990 4.660 -0.000 0.000 0.436 43 W C 1.302 177.835 176.519 0.023 0.000 1.613 43 W CA -0.914 56.448 57.345 0.028 0.000 1.538 43 W CB -0.123 29.358 29.460 0.036 0.000 1.983 43 W HN -0.130 nan 8.180 nan 0.000 0.692 44 K N 0.321 120.889 120.400 0.280 0.000 2.020 44 K HA -0.149 4.170 4.320 -0.000 0.000 0.212 44 K C 0.742 177.419 176.600 0.128 0.000 1.050 44 K CA 1.550 57.929 56.287 0.155 0.000 0.929 44 K CB -0.094 32.481 32.500 0.126 0.000 0.714 44 K HN 0.171 nan 8.250 nan 0.000 0.443 45 R N 0.108 120.700 120.500 0.153 0.000 2.854 45 R HA 0.280 4.619 4.340 -0.000 0.000 0.271 45 R C -1.023 175.365 176.300 0.146 0.000 0.994 45 R CA -1.089 55.081 56.100 0.116 0.000 0.945 45 R CB 1.225 31.577 30.300 0.087 0.000 1.194 45 R HN -0.068 nan 8.270 nan 0.000 0.476 46 L N 1.757 123.036 121.223 0.094 0.000 2.525 46 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 46 L C 0.109 177.044 176.870 0.109 0.000 1.218 46 L CA 0.901 55.790 54.840 0.081 0.000 0.878 46 L CB 0.691 42.757 42.059 0.011 0.000 1.127 46 L HN 0.791 nan 8.230 nan 0.000 0.492 47 T N 0.147 114.799 114.554 0.163 0.000 2.927 47 T HA 0.288 4.638 4.350 -0.000 0.000 0.281 47 T C 0.803 175.551 174.700 0.081 0.000 0.998 47 T CA -0.313 61.885 62.100 0.165 0.000 1.019 47 T CB 1.086 70.127 68.868 0.288 0.000 1.061 47 T HN 0.735 nan 8.240 nan 0.000 0.518 48 E N -0.286 119.957 120.200 0.071 0.000 2.110 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 48 E C 1.573 178.066 176.600 -0.178 0.000 0.988 48 E CA 0.951 57.315 56.400 -0.060 0.000 0.804 48 E CB -0.275 29.432 29.700 0.011 0.000 0.745 48 E HN 0.759 nan 8.360 nan 0.000 0.458 49 Y N 1.637 121.884 120.300 -0.089 0.000 2.114 49 Y HA -0.248 4.301 4.550 -0.000 0.000 0.282 49 Y C 1.725 177.579 175.900 -0.075 0.000 1.165 49 Y CA 2.263 60.343 58.100 -0.034 0.000 1.148 49 Y CB -0.295 38.288 38.460 0.205 0.000 0.972 49 Y HN 0.059 nan 8.280 nan 0.000 0.504 50 E N 0.118 120.165 120.200 -0.256 0.000 2.047 50 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 50 E C 2.439 178.835 176.600 -0.340 0.000 0.987 50 E CA 0.981 57.143 56.400 -0.397 0.000 0.799 50 E CB -0.385 29.215 29.700 -0.168 0.000 0.752 50 E HN 0.568 nan 8.360 nan 0.000 0.449 51 A N 1.211 123.881 122.820 -0.250 0.000 1.877 51 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 51 A C 2.149 179.578 177.584 -0.260 0.000 1.186 51 A CA 1.188 53.080 52.037 -0.243 0.000 0.620 51 A CB -0.658 18.235 19.000 -0.177 0.000 0.822 51 A HN 0.149 nan 8.150 nan 0.000 0.443 52 L N -0.899 120.128 121.223 -0.327 0.000 2.478 52 L HA -0.046 4.294 4.340 -0.000 0.000 0.223 52 L C 2.142 178.861 176.870 -0.252 0.000 1.140 52 L CA 1.244 55.887 54.840 -0.328 0.000 0.842 52 L CB -0.300 41.422 42.059 -0.561 0.000 0.953 52 L HN 0.381 nan 8.230 nan 0.000 0.452 53 T N -1.884 112.494 114.554 -0.293 0.000 3.114 53 T HA 0.121 4.471 4.350 -0.000 0.000 0.240 53 T C 0.735 175.294 174.700 -0.234 0.000 0.983 53 T CA -0.168 61.779 62.100 -0.256 0.000 1.151 53 T CB 0.268 68.923 68.868 -0.356 0.000 0.974 53 T HN -0.154 nan 8.240 nan 0.000 0.442 54 V N 3.347 123.064 119.914 -0.328 0.000 2.540 54 V HA 0.049 4.169 4.120 -0.000 0.000 0.297 54 V C 0.239 176.134 176.094 -0.332 0.000 1.024 54 V CA 0.322 62.382 62.300 -0.400 0.000 1.105 54 V CB -1.076 30.399 31.823 -0.579 0.000 0.938 54 V HN 0.662 nan 8.190 nan 0.000 0.482 55 Y N 1.305 121.485 120.300 -0.199 0.000 4.912 55 Y HA -0.283 4.267 4.550 -0.000 0.000 0.252 55 Y C 1.633 177.489 175.900 -0.074 0.000 0.965 55 Y CA 0.576 58.501 58.100 -0.291 0.000 1.978 55 Y CB -2.173 36.124 38.460 -0.271 0.000 1.477 55 Y HN 0.679 nan 8.280 nan 0.000 0.606 56 A N -0.113 122.754 122.820 0.078 0.000 1.969 56 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 56 A C 1.361 178.997 177.584 0.086 0.000 1.169 56 A CA 1.206 53.275 52.037 0.054 0.000 0.635 56 A CB -0.190 18.809 19.000 -0.002 0.000 0.810 56 A HN 0.516 nan 8.150 nan 0.000 0.445 57 Q N 1.084 120.954 119.800 0.116 0.000 2.281 57 Q HA 0.154 4.494 4.340 -0.000 0.000 0.267 57 Q C -2.120 174.000 176.000 0.200 0.000 1.053 57 Q CA -1.856 53.984 55.803 0.061 0.000 0.905 57 Q CB 0.757 29.402 28.738 -0.156 0.000 1.195 57 Q HN 0.244 nan 8.270 nan 0.000 0.398 58 P HA 0.000 nan 4.420 nan 0.000 0.249 58 P C -0.997 176.484 177.300 0.302 0.000 1.686 58 P CA -0.045 63.216 63.100 0.268 0.000 0.873 58 P CB -0.079 31.809 31.700 0.313 0.000 1.828 59 N N 1.002 119.858 118.700 0.261 0.000 2.518 59 N HA 0.274 5.014 4.740 -0.000 0.000 0.266 59 N C 0.565 176.001 175.510 -0.123 0.000 1.196 59 N CA -0.006 53.108 53.050 0.107 0.000 0.947 59 N CB 0.741 39.316 38.487 0.148 0.000 1.098 59 N HN 0.192 nan 8.380 nan 0.000 0.450 60 A N 0.693 123.247 122.820 -0.444 0.000 2.257 60 A HA 0.200 4.520 4.320 -0.000 0.000 0.289 60 A C 0.848 178.293 177.584 -0.232 0.000 1.095 60 A CA -0.468 51.364 52.037 -0.342 0.000 0.836 60 A CB 0.210 18.977 19.000 -0.388 0.000 1.111 60 A HN 0.746 nan 8.150 nan 0.000 0.497 61 D N -0.224 120.174 120.400 -0.003 0.000 2.309 61 D HA -0.202 4.438 4.640 -0.000 0.000 0.212 61 D C 1.307 177.692 176.300 0.142 0.000 0.968 61 D CA 1.390 55.441 54.000 0.085 0.000 0.882 61 D CB -0.435 40.445 40.800 0.133 0.000 0.918 61 D HN 0.795 nan 8.370 nan 0.000 0.503 62 W N 0.652 122.004 121.300 0.086 0.000 3.077 62 W HA 0.271 4.930 4.660 -0.000 0.000 0.245 62 W C -0.168 176.440 176.519 0.148 0.000 1.316 62 W CA -0.588 56.816 57.345 0.098 0.000 1.537 62 W CB -0.645 28.855 29.460 0.067 0.000 1.131 62 W HN -0.108 nan 8.180 nan 0.000 0.695 63 I N 1.999 122.506 120.570 -0.105 0.000 2.390 63 I HA 0.348 4.517 4.170 -0.000 0.000 0.283 63 I C 0.707 176.935 176.117 0.185 0.000 1.016 63 I CA -1.108 60.193 61.300 0.002 0.000 1.151 63 I CB 1.206 39.075 38.000 -0.218 0.000 1.293 63 I HN -0.167 nan 8.210 nan 0.000 0.458 64 A N 4.885 127.880 122.820 0.291 0.000 2.568 64 A HA 0.212 4.532 4.320 -0.000 0.000 0.273 64 A C 1.425 179.190 177.584 0.301 0.000 0.978 64 A CA 1.340 53.521 52.037 0.240 0.000 0.946 64 A CB -0.718 18.328 19.000 0.076 0.000 0.842 64 A HN 1.347 nan 8.150 nan 0.000 0.484 65 G N 1.791 110.763 108.800 0.287 0.000 2.234 65 G HA2 0.041 4.000 3.960 -0.000 0.000 0.235 65 G HA3 0.041 4.000 3.960 -0.000 0.000 0.235 65 G C 1.092 176.277 174.900 0.475 0.000 0.997 65 G CA 0.355 45.711 45.100 0.425 0.000 0.623 65 G HN 2.215 nan 8.290 nan 0.000 0.514 66 G N -0.162 108.873 108.800 0.392 0.000 2.432 66 G HA2 0.483 4.443 3.960 -0.000 0.000 0.239 66 G HA3 0.483 4.443 3.960 -0.000 0.000 0.239 66 G C 1.027 175.964 174.900 0.061 0.000 1.291 66 G CA 0.048 45.304 45.100 0.260 0.000 0.863 66 G HN 0.641 nan 8.290 nan 0.000 0.560 67 L N 0.873 122.059 121.223 -0.062 0.000 2.590 67 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 67 L C 1.002 177.827 176.870 -0.075 0.000 1.099 67 L CA -0.196 54.555 54.840 -0.149 0.000 0.872 67 L CB -0.041 41.790 42.059 -0.379 0.000 1.088 67 L HN 0.420 nan 8.230 nan 0.000 0.479 68 D N 0.081 120.442 120.400 -0.064 0.000 2.478 68 D HA 0.167 4.807 4.640 -0.000 0.000 0.269 68 D C -0.781 175.550 176.300 0.052 0.000 1.232 68 D CA -0.262 53.693 54.000 -0.076 0.000 1.059 68 D CB 1.246 41.934 40.800 -0.186 0.000 1.104 68 D HN 0.015 nan 8.370 nan 0.000 0.566 69 W N -1.131 120.139 121.300 -0.051 0.000 3.029 69 W HA 0.520 5.180 4.660 -0.000 0.000 0.339 69 W C -0.206 176.321 176.519 0.014 0.000 1.198 69 W CA -0.826 56.521 57.345 0.003 0.000 1.148 69 W CB 0.136 29.597 29.460 0.001 0.000 1.451 69 W HN 0.771 nan 8.180 nan 0.000 0.564 70 G N 1.452 110.523 108.800 0.452 0.000 2.781 70 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.683 70 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.683 70 G C -0.919 174.055 174.900 0.123 0.000 1.390 70 G CA -0.210 45.046 45.100 0.260 0.000 0.850 70 G HN 0.818 nan 8.290 nan 0.000 0.557 71 D N -0.681 119.741 120.400 0.037 0.000 2.371 71 D HA 0.430 5.070 4.640 -0.000 0.000 0.242 71 D C 0.734 177.020 176.300 -0.023 0.000 1.218 71 D CA -0.304 53.697 54.000 0.001 0.000 0.945 71 D CB 0.351 41.141 40.800 -0.016 0.000 1.137 71 D HN 0.425 nan 8.370 nan 0.000 0.464 72 W N -0.465 120.984 121.300 0.248 0.000 2.093 72 W HA 0.081 4.741 4.660 -0.000 0.000 0.352 72 W C 2.077 178.626 176.519 0.051 0.000 1.294 72 W CA -0.101 57.329 57.345 0.142 0.000 1.290 72 W CB 0.360 29.908 29.460 0.148 0.000 1.149 72 W HN 0.392 nan 8.180 nan 0.000 0.606 73 T N -1.893 112.828 114.554 0.277 0.000 2.942 73 T HA -0.085 4.264 4.350 -0.000 0.000 0.265 73 T C 0.420 175.172 174.700 0.087 0.000 1.062 73 T CA 0.672 62.845 62.100 0.122 0.000 1.139 73 T CB 0.067 68.978 68.868 0.071 0.000 0.883 73 T HN 0.473 nan 8.240 nan 0.000 0.468 74 Q N 0.161 120.014 119.800 0.088 0.000 2.271 74 Q HA 0.483 4.822 4.340 -0.000 0.000 0.268 74 Q C -1.604 174.390 176.000 -0.009 0.000 1.021 74 Q CA -0.797 55.008 55.803 0.003 0.000 0.802 74 Q CB 1.743 30.442 28.738 -0.065 0.000 1.282 74 Q HN 0.279 nan 8.270 nan 0.000 0.431 75 K N 1.851 122.255 120.400 0.006 0.000 2.316 75 K HA 0.485 4.805 4.320 -0.000 0.000 0.234 75 K C -0.753 175.854 176.600 0.012 0.000 1.054 75 K CA -0.803 55.519 56.287 0.058 0.000 0.879 75 K CB 0.958 33.561 32.500 0.171 0.000 1.252 75 K HN 0.321 nan 8.250 nan 0.000 0.471 76 F N 1.375 121.295 119.950 -0.051 0.000 2.444 76 F HA 0.047 4.574 4.527 -0.000 0.000 0.331 76 F C 1.389 177.185 175.800 -0.006 0.000 1.167 76 F CA 0.066 58.054 58.000 -0.019 0.000 1.262 76 F CB 0.241 39.245 39.000 0.007 0.000 1.196 76 F HN 0.246 nan 8.300 nan 0.000 0.583 77 H N 1.094 120.273 119.070 0.182 0.000 3.034 77 H HA 0.158 4.714 4.556 -0.000 0.000 0.324 77 H C 1.167 176.563 175.328 0.114 0.000 1.015 77 H CA 1.497 57.609 56.048 0.106 0.000 1.429 77 H CB 0.384 30.191 29.762 0.075 0.000 1.429 77 H HN 0.864 nan 8.280 nan 0.000 0.585 78 G N 2.026 110.923 108.800 0.161 0.000 2.279 78 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 78 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 78 G C 0.986 175.934 174.900 0.081 0.000 1.015 78 G CA 0.345 45.510 45.100 0.109 0.000 0.621 78 G HN 1.317 nan 8.290 nan 0.000 0.506 79 G N -0.679 108.182 108.800 0.102 0.000 2.255 79 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.196 79 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.196 79 G C 0.320 175.292 174.900 0.120 0.000 0.998 79 G CA 0.991 46.147 45.100 0.092 0.000 0.656 79 G HN 0.970 nan 8.290 nan 0.000 0.490 80 R N 2.279 122.838 120.500 0.099 0.000 2.494 80 R HA 0.175 4.514 4.340 -0.000 0.000 0.291 80 R C -1.928 174.486 176.300 0.191 0.000 0.953 80 R CA -0.189 55.932 56.100 0.036 0.000 1.098 80 R CB 0.256 30.394 30.300 -0.271 0.000 0.911 80 R HN 0.240 nan 8.270 nan 0.000 0.407 81 P HA 0.028 nan 4.420 nan 0.000 0.274 81 P C 0.036 177.413 177.300 0.128 0.000 1.231 81 P CA -0.161 63.169 63.100 0.384 0.000 0.790 81 P CB 0.962 33.099 31.700 0.727 0.000 0.951 82 S N 0.664 116.165 115.700 -0.332 0.000 2.368 82 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 82 S C 0.494 174.648 174.600 -0.744 0.000 1.044 82 S CA 1.189 58.924 58.200 -0.775 0.000 1.062 82 S CB -0.343 61.893 63.200 -1.607 0.000 0.931 82 S HN 0.562 nan 8.310 nan 0.000 0.440 83 W N -0.128 120.916 121.300 -0.428 0.000 2.936 83 W HA 0.628 5.288 4.660 -0.000 0.000 0.338 83 W C 0.131 176.766 176.519 0.193 0.000 1.121 83 W CA -0.862 56.404 57.345 -0.131 0.000 1.209 83 W CB 1.543 30.891 29.460 -0.187 0.000 1.420 83 W HN 0.217 nan 8.180 nan 0.000 0.516 84 G N 1.175 110.207 108.800 0.386 0.000 2.646 84 G HA2 0.109 4.069 3.960 -0.000 0.000 0.291 84 G HA3 0.109 4.069 3.960 -0.000 0.000 0.291 84 G C 0.130 175.212 174.900 0.303 0.000 1.445 84 G CA -0.646 44.711 45.100 0.427 0.000 0.814 84 G HN 0.360 nan 8.290 nan 0.000 0.495 85 N N 0.254 119.161 118.700 0.346 0.000 2.289 85 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 85 N C 1.926 177.588 175.510 0.254 0.000 1.016 85 N CA 1.502 54.728 53.050 0.294 0.000 0.872 85 N CB 0.105 38.776 38.487 0.307 0.000 0.973 85 N HN 0.884 nan 8.380 nan 0.000 0.433 86 E N 0.823 121.169 120.200 0.242 0.000 2.463 86 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 86 E C 1.053 177.764 176.600 0.184 0.000 1.045 86 E CA 1.166 57.678 56.400 0.188 0.000 0.872 86 E CB -0.447 29.346 29.700 0.156 0.000 0.797 86 E HN 0.317 nan 8.360 nan 0.000 0.538 87 T N -2.400 112.292 114.554 0.230 0.000 3.129 87 T HA 0.062 4.412 4.350 -0.000 0.000 0.251 87 T C 0.484 175.352 174.700 0.280 0.000 1.117 87 T CA 0.346 62.609 62.100 0.272 0.000 1.034 87 T CB 0.586 69.651 68.868 0.328 0.000 0.968 87 T HN 0.086 nan 8.240 nan 0.000 0.526 88 T N -0.052 114.622 114.554 0.199 0.000 2.942 88 T HA 0.294 4.644 4.350 -0.000 0.000 0.327 88 T C -0.025 174.788 174.700 0.189 0.000 1.360 88 T CA -0.607 61.545 62.100 0.086 0.000 1.055 88 T CB 1.898 70.613 68.868 -0.254 0.000 1.261 88 T HN -0.073 nan 8.240 nan 0.000 0.485 89 E N 2.093 122.443 120.200 0.251 0.000 2.216 89 E HA 0.104 4.454 4.350 -0.000 0.000 0.192 89 E C 0.736 177.509 176.600 0.289 0.000 0.988 89 E CA 0.426 56.987 56.400 0.269 0.000 0.834 89 E CB 0.047 29.907 29.700 0.266 0.000 0.772 89 E HN 0.566 nan 8.360 nan 0.000 0.479 90 L N 1.994 123.363 121.223 0.243 0.000 2.439 90 L HA 0.131 4.471 4.340 -0.000 0.000 0.269 90 L C 0.787 177.795 176.870 0.229 0.000 1.179 90 L CA 0.151 55.132 54.840 0.235 0.000 0.828 90 L CB 0.300 42.476 42.059 0.194 0.000 1.106 90 L HN -0.163 nan 8.230 nan 0.000 0.467 91 R N 0.845 121.344 120.500 -0.002 0.000 2.854 91 R HA 0.707 5.047 4.340 -0.000 0.000 0.271 91 R C -0.665 175.224 176.300 -0.684 0.000 0.994 91 R CA -0.604 55.213 56.100 -0.472 0.000 0.945 91 R CB 2.254 31.917 30.300 -1.061 0.000 1.194 91 R HN 0.662 nan 8.270 nan 0.000 0.476 92 T N -1.126 112.940 114.554 -0.813 0.000 2.802 92 T HA 0.196 4.546 4.350 -0.000 0.000 0.311 92 T C 0.450 175.013 174.700 -0.229 0.000 1.405 92 T CA -0.516 61.285 62.100 -0.498 0.000 1.016 92 T CB 1.559 69.899 68.868 -0.881 0.000 1.352 92 T HN 0.107 nan 8.240 nan 0.000 0.498 93 V N 1.219 121.138 119.914 0.008 0.000 2.719 93 V HA 0.227 4.347 4.120 -0.000 0.000 0.252 93 V C 0.441 176.534 176.094 -0.001 0.000 1.065 93 V CA 1.566 63.913 62.300 0.078 0.000 1.086 93 V CB -0.129 31.744 31.823 0.083 0.000 0.700 93 V HN 0.818 nan 8.190 nan 0.000 0.467 94 D N -2.709 117.629 120.400 -0.104 0.000 2.688 94 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 94 D C -0.330 175.914 176.300 -0.094 0.000 1.333 94 D CA -0.555 53.444 54.000 -0.003 0.000 0.920 94 D CB 0.673 41.535 40.800 0.103 0.000 1.554 94 D HN 0.109 nan 8.370 nan 0.000 0.579 95 W N 2.341 123.631 121.300 -0.017 0.000 2.825 95 W HA 0.082 4.742 4.660 -0.000 0.000 0.243 95 W C 1.401 177.724 176.519 -0.326 0.000 1.293 95 W CA -0.091 57.139 57.345 -0.192 0.000 1.403 95 W CB 0.050 29.313 29.460 -0.328 0.000 1.134 95 W HN 0.377 nan 8.180 nan 0.000 0.666 96 F N -0.070 119.941 119.950 0.101 0.000 2.693 96 F HA 0.132 4.659 4.527 -0.000 0.000 0.303 96 F C 1.815 177.558 175.800 -0.095 0.000 1.097 96 F CA 0.414 58.374 58.000 -0.068 0.000 1.330 96 F CB -0.306 38.531 39.000 -0.271 0.000 1.067 96 F HN -0.226 nan 8.300 nan 0.000 0.565 97 K N -0.490 119.968 120.400 0.096 0.000 2.148 97 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 97 K C 1.042 177.658 176.600 0.028 0.000 1.050 97 K CA 0.413 56.717 56.287 0.028 0.000 0.942 97 K CB -0.288 32.217 32.500 0.009 0.000 0.724 97 K HN 0.300 nan 8.250 nan 0.000 0.446 98 H N 1.585 120.649 119.070 -0.010 0.000 3.038 98 H HA -0.025 4.530 4.556 -0.000 0.000 0.338 98 H C -0.498 174.857 175.328 0.045 0.000 1.041 98 H CA 0.639 56.696 56.048 0.015 0.000 1.394 98 H CB 0.521 30.301 29.762 0.029 0.000 1.357 98 H HN -0.073 nan 8.280 nan 0.000 0.600 99 R N 3.500 123.644 120.500 -0.593 0.000 2.533 99 R HA 0.064 4.404 4.340 -0.000 0.000 0.288 99 R C -1.170 174.945 176.300 -0.309 0.000 1.039 99 R CA -0.884 55.049 56.100 -0.278 0.000 0.909 99 R CB 1.373 31.612 30.300 -0.102 0.000 1.195 99 R HN 0.743 nan 8.270 nan 0.000 0.438 100 D N 3.946 124.278 120.400 -0.113 0.000 2.382 100 D HA 0.113 4.753 4.640 -0.000 0.000 0.259 100 D C -1.496 174.840 176.300 0.059 0.000 1.224 100 D CA -1.844 52.148 54.000 -0.014 0.000 0.894 100 D CB 1.351 42.103 40.800 -0.079 0.000 1.127 100 D HN 0.111 nan 8.370 nan 0.000 0.487 101 P HA -0.063 nan 4.420 nan 0.000 0.221 101 P C 0.995 178.290 177.300 -0.009 0.000 1.145 101 P CA 0.880 64.086 63.100 0.177 0.000 0.795 101 P CB 0.193 31.995 31.700 0.170 0.000 0.775 102 L N -1.647 119.550 121.223 -0.043 0.000 2.592 102 L HA 0.196 4.536 4.340 -0.000 0.000 0.227 102 L C 0.481 177.220 176.870 -0.218 0.000 1.127 102 L CA -0.076 54.704 54.840 -0.100 0.000 0.884 102 L CB -0.535 41.514 42.059 -0.017 0.000 1.065 102 L HN -0.127 nan 8.230 nan 0.000 0.457 103 R N 0.699 120.947 120.500 -0.420 0.000 3.322 103 R HA -0.199 4.141 4.340 -0.000 0.000 0.253 103 R C -0.312 175.661 176.300 -0.545 0.000 0.987 103 R CA 0.404 55.974 56.100 -0.884 0.000 0.666 103 R CB -1.863 28.189 30.300 -0.414 0.000 1.072 103 R HN 0.404 nan 8.270 nan 0.000 0.447 104 R N 1.760 122.067 120.500 -0.322 0.000 2.242 104 R HA 0.155 4.495 4.340 -0.000 0.000 0.334 104 R C 0.607 177.171 176.300 0.441 0.000 1.071 104 R CA -0.262 55.886 56.100 0.080 0.000 0.922 104 R CB 0.457 30.857 30.300 0.166 0.000 1.023 104 R HN 0.295 nan 8.270 nan 0.000 0.458 105 W N 2.266 123.755 121.300 0.314 0.000 2.568 105 W HA 0.238 4.898 4.660 -0.000 0.000 0.396 105 W C 1.209 177.971 176.519 0.405 0.000 1.554 105 W CA -0.917 56.662 57.345 0.391 0.000 1.605 105 W CB -0.403 29.248 29.460 0.319 0.000 1.543 105 W HN 0.496 nan 8.180 nan 0.000 0.692 106 H N 0.822 120.203 119.070 0.518 0.000 2.319 106 H HA -0.194 4.362 4.556 -0.000 0.000 0.297 106 H C 2.104 177.359 175.328 -0.120 0.000 1.097 106 H CA 3.241 59.447 56.048 0.263 0.000 1.285 106 H CB -0.397 29.529 29.762 0.275 0.000 1.368 106 H HN 0.525 nan 8.280 nan 0.000 0.495 107 A N 1.307 123.884 122.820 -0.404 0.000 1.851 107 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 107 A C -0.074 177.185 177.584 -0.542 0.000 1.195 107 A CA 1.896 53.579 52.037 -0.591 0.000 0.622 107 A CB -1.528 16.820 19.000 -1.085 0.000 0.831 107 A HN 0.427 nan 8.150 nan 0.000 0.444 108 P HA -0.161 nan 4.420 nan 0.000 0.217 108 P C 1.410 178.534 177.300 -0.294 0.000 1.150 108 P CA 1.232 64.091 63.100 -0.402 0.000 0.832 108 P CB -0.175 31.310 31.700 -0.359 0.000 0.787 109 Y N 1.298 121.318 120.300 -0.468 0.000 2.089 109 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 109 Y C 2.082 177.685 175.900 -0.494 0.000 1.139 109 Y CA 1.674 59.425 58.100 -0.582 0.000 1.123 109 Y CB -1.124 36.696 38.460 -1.067 0.000 0.980 109 Y HN -0.182 nan 8.280 nan 0.000 0.493 110 V N -0.682 118.909 119.914 -0.538 0.000 2.626 110 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 110 V C 2.241 178.155 176.094 -0.300 0.000 1.067 110 V CA 2.066 64.091 62.300 -0.459 0.000 1.081 110 V CB -0.961 30.684 31.823 -0.297 0.000 0.686 110 V HN 0.394 nan 8.190 nan 0.000 0.468 111 K N 0.702 120.946 120.400 -0.260 0.000 2.002 111 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 111 K C 1.886 178.389 176.600 -0.162 0.000 1.048 111 K CA 2.237 58.420 56.287 -0.173 0.000 0.930 111 K CB -0.334 32.065 32.500 -0.168 0.000 0.714 111 K HN 0.492 nan 8.250 nan 0.000 0.438 112 D N 0.544 120.817 120.400 -0.211 0.000 2.097 112 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 112 D C 1.787 177.993 176.300 -0.157 0.000 0.989 112 D CA 1.185 55.084 54.000 -0.168 0.000 0.827 112 D CB -0.064 40.629 40.800 -0.179 0.000 0.966 112 D HN 0.251 nan 8.370 nan 0.000 0.456 113 K N 0.381 120.606 120.400 -0.292 0.000 2.097 113 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 113 K C 1.989 178.561 176.600 -0.046 0.000 1.049 113 K CA 1.142 57.292 56.287 -0.228 0.000 0.933 113 K CB -0.039 32.197 32.500 -0.441 0.000 0.717 113 K HN 0.051 nan 8.250 nan 0.000 0.442 114 A N 1.431 124.221 122.820 -0.050 0.000 1.902 114 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 114 A C 1.806 179.468 177.584 0.130 0.000 1.181 114 A CA 1.767 53.853 52.037 0.081 0.000 0.623 114 A CB -0.487 18.533 19.000 0.034 0.000 0.818 114 A HN 0.467 nan 8.150 nan 0.000 0.443 115 E N -0.295 119.939 120.200 0.057 0.000 2.085 115 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 115 E C 1.969 178.659 176.600 0.150 0.000 0.994 115 E CA 1.471 57.912 56.400 0.069 0.000 0.801 115 E CB -0.219 29.485 29.700 0.008 0.000 0.743 115 E HN 0.754 nan 8.360 nan 0.000 0.453 116 E N 0.280 120.576 120.200 0.159 0.000 2.150 116 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 116 E C 1.631 178.447 176.600 0.360 0.000 0.985 116 E CA 0.768 57.309 56.400 0.235 0.000 0.814 116 E CB -0.164 29.649 29.700 0.187 0.000 0.752 116 E HN 0.429 nan 8.360 nan 0.000 0.466 117 W N 1.592 122.940 121.300 0.080 0.000 2.378 117 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 117 W C 1.938 178.508 176.519 0.085 0.000 1.197 117 W CA 0.675 58.065 57.345 0.075 0.000 1.304 117 W CB 0.074 29.555 29.460 0.035 0.000 1.148 117 W HN -0.052 nan 8.180 nan 0.000 0.494 118 R N -0.524 120.031 120.500 0.091 0.000 2.096 118 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 118 R C 2.093 178.396 176.300 0.005 0.000 1.127 118 R CA 1.724 57.766 56.100 -0.098 0.000 0.968 118 R CB -1.362 28.931 30.300 -0.011 0.000 0.861 118 R HN 0.324 nan 8.270 nan 0.000 0.440 119 Y N 2.068 122.376 120.300 0.013 0.000 2.242 119 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 119 Y C 2.199 178.157 175.900 0.097 0.000 1.137 119 Y CA 1.336 59.468 58.100 0.054 0.000 1.181 119 Y CB -0.445 38.068 38.460 0.089 0.000 0.989 119 Y HN -0.093 nan 8.280 nan 0.000 0.527 120 T N 0.302 114.883 114.554 0.045 0.000 2.684 120 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 120 T C 1.744 176.320 174.700 -0.206 0.000 1.036 120 T CA 1.703 63.803 62.100 -0.001 0.000 1.148 120 T CB -0.496 68.574 68.868 0.337 0.000 0.863 120 T HN 0.517 nan 8.240 nan 0.000 0.436 121 D N 0.477 120.705 120.400 -0.286 0.000 2.117 121 D HA -0.109 4.530 4.640 -0.000 0.000 0.197 121 D C 2.352 178.489 176.300 -0.272 0.000 0.987 121 D CA 1.049 54.830 54.000 -0.365 0.000 0.829 121 D CB 0.010 40.490 40.800 -0.533 0.000 0.961 121 D HN 0.222 nan 8.370 nan 0.000 0.460 122 R N -0.822 119.547 120.500 -0.218 0.000 2.075 122 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 122 R C 2.333 178.492 176.300 -0.235 0.000 1.126 122 R CA 1.140 57.146 56.100 -0.158 0.000 0.963 122 R CB -0.595 29.688 30.300 -0.028 0.000 0.858 122 R HN 0.196 nan 8.270 nan 0.000 0.435 123 F N 1.056 120.672 119.950 -0.557 0.000 2.095 123 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 123 F C 1.570 177.051 175.800 -0.531 0.000 1.104 123 F CA 1.596 59.182 58.000 -0.690 0.000 1.232 123 F CB -0.340 37.874 39.000 -1.310 0.000 0.987 123 F HN -0.051 nan 8.300 nan 0.000 0.475 124 L N -0.076 120.679 121.223 -0.780 0.000 2.083 124 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 124 L C 2.536 179.208 176.870 -0.330 0.000 1.083 124 L CA 1.515 55.851 54.840 -0.839 0.000 0.752 124 L CB -0.868 40.704 42.059 -0.811 0.000 0.899 124 L HN 0.276 nan 8.230 nan 0.000 0.433 125 Q N -0.459 119.202 119.800 -0.232 0.000 2.172 125 Q HA -0.100 4.239 4.340 -0.000 0.000 0.200 125 Q C 2.264 178.196 176.000 -0.113 0.000 0.964 125 Q CA 1.227 56.972 55.803 -0.097 0.000 0.855 125 Q CB -0.177 28.505 28.738 -0.093 0.000 0.918 125 Q HN 0.605 nan 8.270 nan 0.000 0.444 126 G N -0.429 108.251 108.800 -0.200 0.000 2.430 126 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 126 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 126 G C 1.121 175.906 174.900 -0.193 0.000 1.146 126 G CA 0.162 45.160 45.100 -0.170 0.000 0.793 126 G HN 0.328 nan 8.290 nan 0.000 0.537 127 Y N 2.680 122.697 120.300 -0.471 0.000 2.163 127 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 127 Y C 3.156 178.976 175.900 -0.132 0.000 1.136 127 Y CA 2.059 59.912 58.100 -0.412 0.000 1.147 127 Y CB -0.051 37.953 38.460 -0.759 0.000 0.987 127 Y HN 0.299 nan 8.280 nan 0.000 0.509 128 S N 0.158 115.962 115.700 0.173 0.000 2.368 128 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 128 S C 2.190 176.759 174.600 -0.052 0.000 1.029 128 S CA 0.802 59.061 58.200 0.099 0.000 0.988 128 S CB -1.040 62.257 63.200 0.162 0.000 0.838 128 S HN 0.474 nan 8.310 nan 0.000 0.462 129 A N 1.510 124.296 122.820 -0.056 0.000 2.015 129 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 129 A C 1.862 179.388 177.584 -0.097 0.000 1.163 129 A CA 1.599 53.594 52.037 -0.070 0.000 0.646 129 A CB -0.767 18.197 19.000 -0.060 0.000 0.806 129 A HN 0.506 nan 8.150 nan 0.000 0.448 130 D N -1.483 118.833 120.400 -0.141 0.000 2.349 130 D HA 0.229 4.869 4.640 -0.000 0.000 0.215 130 D C 1.310 177.495 176.300 -0.191 0.000 1.016 130 D CA 1.032 54.938 54.000 -0.157 0.000 0.870 130 D CB -0.137 40.556 40.800 -0.177 0.000 0.917 130 D HN 0.474 nan 8.370 nan 0.000 0.524 131 G N 1.128 109.800 108.800 -0.214 0.000 2.225 131 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.267 131 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.267 131 G C 0.950 175.687 174.900 -0.271 0.000 1.024 131 G CA 0.639 45.617 45.100 -0.203 0.000 0.784 131 G HN 0.439 nan 8.290 nan 0.000 0.507 132 Q N -1.158 118.343 119.800 -0.497 0.000 2.439 132 Q HA 0.032 4.371 4.340 -0.000 0.000 0.211 132 Q C 2.507 178.304 176.000 -0.339 0.000 0.978 132 Q CA 1.015 56.511 55.803 -0.512 0.000 0.897 132 Q CB -0.051 28.198 28.738 -0.814 0.000 0.956 132 Q HN 0.686 nan 8.270 nan 0.000 0.483 133 I N 0.840 121.249 120.570 -0.269 0.000 2.614 133 I HA -0.217 3.953 4.170 -0.000 0.000 0.258 133 I C 1.733 177.871 176.117 0.034 0.000 1.189 133 I CA 1.161 62.481 61.300 0.035 0.000 1.462 133 I CB -0.037 38.010 38.000 0.077 0.000 1.092 133 I HN 0.010 nan 8.210 nan 0.000 0.442 134 R N 0.528 121.013 120.500 -0.025 0.000 2.127 134 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 134 R C 1.915 178.232 176.300 0.029 0.000 1.134 134 R CA 1.373 57.473 56.100 -0.000 0.000 0.975 134 R CB -0.556 29.728 30.300 -0.027 0.000 0.865 134 R HN 0.451 nan 8.270 nan 0.000 0.447 135 A N 0.418 123.255 122.820 0.029 0.000 2.307 135 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 135 A C 0.765 178.407 177.584 0.097 0.000 1.228 135 A CA -0.290 51.776 52.037 0.049 0.000 0.857 135 A CB -0.084 18.931 19.000 0.025 0.000 0.897 135 A HN 0.173 nan 8.150 nan 0.000 0.495 136 M N 1.492 121.176 119.600 0.140 0.000 2.146 136 M HA 0.141 4.621 4.480 -0.000 0.000 0.357 136 M C -0.023 176.416 176.300 0.232 0.000 1.261 136 M CA -0.426 55.001 55.300 0.212 0.000 1.106 136 M CB 0.385 33.147 32.600 0.270 0.000 1.612 136 M HN 0.379 nan 8.290 nan 0.000 0.470 137 N N 6.205 125.079 118.700 0.289 0.000 2.411 137 N HA 0.024 4.764 4.740 -0.000 0.000 0.261 137 N C -2.184 173.520 175.510 0.324 0.000 1.248 137 N CA -0.794 52.448 53.050 0.319 0.000 0.885 137 N CB 1.083 39.853 38.487 0.470 0.000 1.062 137 N HN 0.450 nan 8.380 nan 0.000 0.471 138 P HA -0.086 nan 4.420 nan 0.000 0.215 138 P C 1.124 178.565 177.300 0.235 0.000 1.157 138 P CA 1.570 64.802 63.100 0.220 0.000 0.868 138 P CB 0.161 31.961 31.700 0.167 0.000 0.788 139 T N -1.319 113.383 114.554 0.247 0.000 2.746 139 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 139 T C 1.434 176.321 174.700 0.311 0.000 1.039 139 T CA 1.005 63.254 62.100 0.250 0.000 1.142 139 T CB -0.954 68.078 68.868 0.274 0.000 0.866 139 T HN 0.286 nan 8.240 nan 0.000 0.444 140 W N 2.849 124.213 121.300 0.107 0.000 2.335 140 W HA -0.153 4.507 4.660 -0.000 0.000 0.311 140 W C 2.393 179.051 176.519 0.231 0.000 1.213 140 W CA 1.350 58.711 57.345 0.026 0.000 1.274 140 W CB -0.395 28.835 29.460 -0.382 0.000 1.148 140 W HN 0.170 nan 8.180 nan 0.000 0.498 141 R N 0.593 121.238 120.500 0.241 0.000 2.070 141 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 141 R C 1.825 178.265 176.300 0.233 0.000 1.138 141 R CA 2.355 58.587 56.100 0.220 0.000 0.936 141 R CB -0.770 29.708 30.300 0.296 0.000 0.839 141 R HN 0.004 nan 8.270 nan 0.000 0.429 142 D N -0.393 120.133 120.400 0.209 0.000 2.183 142 D HA -0.143 4.496 4.640 -0.000 0.000 0.203 142 D C 1.652 177.935 176.300 -0.028 0.000 0.969 142 D CA 1.163 55.227 54.000 0.107 0.000 0.842 142 D CB 0.043 40.886 40.800 0.072 0.000 0.957 142 D HN 0.517 nan 8.370 nan 0.000 0.484 143 E N -0.624 119.554 120.200 -0.038 0.000 2.094 143 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 143 E C 1.693 178.123 176.600 -0.282 0.000 0.950 143 E CA 0.120 56.396 56.400 -0.207 0.000 0.842 143 E CB -0.030 29.508 29.700 -0.269 0.000 0.816 143 E HN 0.059 nan 8.360 nan 0.000 0.465 144 F N 0.739 120.640 119.950 -0.080 0.000 2.234 144 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 144 F C 2.164 177.926 175.800 -0.064 0.000 1.089 144 F CA 0.331 58.276 58.000 -0.091 0.000 1.343 144 F CB 0.017 38.590 39.000 -0.712 0.000 1.040 144 F HN 0.142 nan 8.300 nan 0.000 0.498 145 I N 0.022 120.527 120.570 -0.108 0.000 2.235 145 I HA -0.229 3.940 4.170 -0.000 0.000 0.241 145 I C 2.325 178.573 176.117 0.218 0.000 1.085 145 I CA 1.157 62.509 61.300 0.087 0.000 1.378 145 I CB -1.421 36.622 38.000 0.071 0.000 1.076 145 I HN 0.262 nan 8.210 nan 0.000 0.415 146 N N 1.143 119.947 118.700 0.174 0.000 2.084 146 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 146 N C 2.143 177.639 175.510 -0.024 0.000 1.030 146 N CA 1.407 54.525 53.050 0.114 0.000 0.849 146 N CB 0.326 38.756 38.487 -0.094 0.000 1.012 146 N HN 0.322 nan 8.380 nan 0.000 0.423 147 R N -0.942 119.481 120.500 -0.128 0.000 2.055 147 R HA -0.035 4.304 4.340 -0.000 0.000 0.221 147 R C 1.911 178.089 176.300 -0.203 0.000 1.154 147 R CA 0.744 56.671 56.100 -0.288 0.000 0.975 147 R CB -0.358 29.582 30.300 -0.600 0.000 0.869 147 R HN 0.220 nan 8.270 nan 0.000 0.437 148 Y N -0.874 119.548 120.300 0.204 0.000 2.243 148 Y HA -0.138 4.412 4.550 -0.000 0.000 0.293 148 Y C 2.247 178.464 175.900 0.528 0.000 1.124 148 Y CA 1.002 59.387 58.100 0.475 0.000 1.159 148 Y CB -0.370 38.380 38.460 0.484 0.000 1.008 148 Y HN 0.281 nan 8.280 nan 0.000 0.527 149 W N 1.030 122.412 121.300 0.137 0.000 2.409 149 W HA -0.106 4.553 4.660 -0.000 0.000 0.299 149 W C 2.070 178.541 176.519 -0.080 0.000 1.203 149 W CA 1.192 58.303 57.345 -0.391 0.000 1.298 149 W CB -0.415 28.721 29.460 -0.539 0.000 1.127 149 W HN 0.160 nan 8.180 nan 0.000 0.528 150 G N 0.875 109.664 108.800 -0.017 0.000 2.440 150 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 150 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 150 G C 1.619 176.460 174.900 -0.098 0.000 1.154 150 G CA 1.587 46.606 45.100 -0.134 0.000 0.767 150 G HN 0.372 nan 8.290 nan 0.000 0.552 151 A N 0.146 122.993 122.820 0.044 0.000 1.972 151 A HA 0.073 4.392 4.320 -0.000 0.000 0.219 151 A C 2.110 179.581 177.584 -0.188 0.000 1.169 151 A CA 1.378 53.462 52.037 0.079 0.000 0.635 151 A CB -0.514 18.599 19.000 0.188 0.000 0.810 151 A HN 0.380 nan 8.150 nan 0.000 0.446 152 F N 1.117 120.805 119.950 -0.437 0.000 2.333 152 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 152 F C 1.782 177.206 175.800 -0.628 0.000 1.083 152 F CA 1.155 58.836 58.000 -0.532 0.000 1.395 152 F CB -0.278 38.477 39.000 -0.408 0.000 1.056 152 F HN 0.296 nan 8.300 nan 0.000 0.529 153 L N -1.411 119.402 121.223 -0.683 0.000 2.131 153 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 153 L C 1.851 178.174 176.870 -0.910 0.000 1.092 153 L CA 1.847 56.203 54.840 -0.808 0.000 0.759 153 L CB -1.936 39.643 42.059 -0.800 0.000 0.903 153 L HN -0.000 nan 8.230 nan 0.000 0.435 154 F N 0.596 119.994 119.950 -0.920 0.000 2.293 154 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 154 F C 2.597 177.680 175.800 -1.195 0.000 1.086 154 F CA 1.403 58.740 58.000 -1.105 0.000 1.375 154 F CB -0.837 37.095 39.000 -1.779 0.000 1.045 154 F HN 0.364 nan 8.300 nan 0.000 0.516 155 N N 0.732 118.686 118.700 -1.243 0.000 2.080 155 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 155 N C 1.725 176.957 175.510 -0.463 0.000 1.036 155 N CA 1.410 54.027 53.050 -0.721 0.000 0.846 155 N CB -0.006 38.110 38.487 -0.618 0.000 1.015 155 N HN 0.191 nan 8.380 nan 0.000 0.423 156 E N 0.075 119.873 120.200 -0.669 0.000 2.110 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 156 E C 1.734 178.205 176.600 -0.215 0.000 0.988 156 E CA 0.686 56.850 56.400 -0.394 0.000 0.804 156 E CB -0.625 28.818 29.700 -0.429 0.000 0.745 156 E HN 0.537 nan 8.360 nan 0.000 0.458 157 Y N 1.431 121.494 120.300 -0.394 0.000 2.242 157 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 157 Y C 2.335 178.123 175.900 -0.186 0.000 1.137 157 Y CA 1.702 59.644 58.100 -0.265 0.000 1.181 157 Y CB -0.549 37.683 38.460 -0.379 0.000 0.989 157 Y HN 0.011 nan 8.280 nan 0.000 0.527 158 G N 0.257 108.914 108.800 -0.237 0.000 2.402 158 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 158 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 158 G C 1.670 176.341 174.900 -0.381 0.000 1.162 158 G CA 1.027 45.952 45.100 -0.292 0.000 0.777 158 G HN 0.438 nan 8.290 nan 0.000 0.539 159 L N -0.386 120.727 121.223 -0.182 0.000 2.093 159 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 159 L C 2.583 179.424 176.870 -0.048 0.000 1.085 159 L CA 1.070 55.850 54.840 -0.100 0.000 0.755 159 L CB -0.543 41.528 42.059 0.019 0.000 0.904 159 L HN 0.292 nan 8.230 nan 0.000 0.435 160 F N 1.685 121.482 119.950 -0.256 0.000 2.046 160 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 160 F C 2.056 177.655 175.800 -0.334 0.000 1.123 160 F CA 2.081 59.921 58.000 -0.266 0.000 1.199 160 F CB -0.772 38.003 39.000 -0.376 0.000 0.972 160 F HN 0.051 nan 8.300 nan 0.000 0.474 161 N N 0.186 118.072 118.700 -1.357 0.000 2.289 161 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 161 N C 1.858 176.648 175.510 -1.199 0.000 1.016 161 N CA 0.822 52.872 53.050 -1.666 0.000 0.872 161 N CB -0.334 36.717 38.487 -2.394 0.000 0.973 161 N HN 0.464 nan 8.380 nan 0.000 0.433 162 A N 0.041 122.358 122.820 -0.838 0.000 2.125 162 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 162 A C 1.172 178.535 177.584 -0.368 0.000 1.156 162 A CA 1.282 53.046 52.037 -0.454 0.000 0.671 162 A CB -0.530 18.254 19.000 -0.360 0.000 0.794 162 A HN 0.379 nan 8.150 nan 0.000 0.459 163 H N -0.412 118.442 119.070 -0.360 0.000 2.548 163 H HA 0.029 4.585 4.556 -0.000 0.000 0.265 163 H C 2.440 177.642 175.328 -0.210 0.000 0.969 163 H CA 0.831 56.765 56.048 -0.191 0.000 1.155 163 H CB 0.091 29.786 29.762 -0.111 0.000 1.394 163 H HN 0.663 nan 8.280 nan 0.000 0.570 164 S N 0.314 115.886 115.700 -0.213 0.000 2.359 164 S HA -0.338 4.132 4.470 -0.000 0.000 0.223 164 S C 2.090 176.643 174.600 -0.078 0.000 1.039 164 S CA 1.660 59.763 58.200 -0.162 0.000 1.042 164 S CB -0.257 62.837 63.200 -0.177 0.000 0.915 164 S HN 0.587 nan 8.310 nan 0.000 0.439 165 Q N 1.417 121.180 119.800 -0.062 0.000 2.167 165 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 165 Q C 2.228 178.216 176.000 -0.020 0.000 0.970 165 Q CA 1.438 57.224 55.803 -0.030 0.000 0.855 165 Q CB -0.859 27.861 28.738 -0.030 0.000 0.911 165 Q HN 0.725 nan 8.270 nan 0.000 0.438 166 G N 0.221 109.020 108.800 -0.002 0.000 2.408 166 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 166 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 166 G C 1.446 176.250 174.900 -0.160 0.000 1.150 166 G CA 0.695 45.786 45.100 -0.014 0.000 0.776 166 G HN 0.475 nan 8.290 nan 0.000 0.542 167 A N 0.680 123.443 122.820 -0.095 0.000 1.978 167 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 167 A C 2.306 179.826 177.584 -0.107 0.000 1.170 167 A CA 2.186 54.154 52.037 -0.114 0.000 0.636 167 A CB -0.291 18.669 19.000 -0.067 0.000 0.810 167 A HN 0.363 nan 8.150 nan 0.000 0.448 168 R N -0.332 120.120 120.500 -0.081 0.000 2.112 168 R HA 0.046 4.386 4.340 -0.000 0.000 0.216 168 R C 1.416 177.726 176.300 0.017 0.000 1.080 168 R CA 1.519 57.603 56.100 -0.027 0.000 0.996 168 R CB -0.151 30.135 30.300 -0.024 0.000 0.902 168 R HN 0.400 nan 8.270 nan 0.000 0.449 169 E N 0.664 120.770 120.200 -0.156 0.000 2.452 169 E HA 0.230 4.579 4.350 -0.000 0.000 0.197 169 E C 0.110 176.122 176.600 -0.980 0.000 1.022 169 E CA 0.523 56.749 56.400 -0.291 0.000 0.890 169 E CB 0.136 29.709 29.700 -0.212 0.000 0.918 169 E HN 0.344 nan 8.360 nan 0.000 0.496 170 A N 1.621 123.664 122.820 -1.296 0.000 2.598 170 A HA -0.065 4.255 4.320 -0.000 0.000 0.239 170 A C 1.017 177.720 177.584 -1.468 0.000 1.032 170 A CA 0.344 51.220 52.037 -1.935 0.000 0.760 170 A CB -0.077 18.259 19.000 -1.106 0.000 0.946 170 A HN 0.242 nan 8.150 nan 0.000 0.512 171 L N 2.170 122.538 121.223 -1.424 0.000 2.627 171 L HA 0.117 4.457 4.340 -0.000 0.000 0.232 171 L C 0.833 177.129 176.870 -0.957 0.000 1.150 171 L CA 0.717 54.903 54.840 -1.090 0.000 0.917 171 L CB -0.895 40.412 42.059 -1.253 0.000 1.104 171 L HN 0.878 nan 8.230 nan 0.000 0.445 172 S N -3.555 111.623 115.700 -0.871 0.000 2.587 172 S HA 0.196 4.665 4.470 -0.000 0.000 0.269 172 S C -0.034 174.242 174.600 -0.539 0.000 1.154 172 S CA -0.573 57.135 58.200 -0.821 0.000 0.824 172 S CB 1.353 63.996 63.200 -0.928 0.000 1.118 172 S HN 0.154 nan 8.310 nan 0.000 0.462 173 D N 1.458 121.664 120.400 -0.323 0.000 2.084 173 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 173 D C 2.146 178.321 176.300 -0.208 0.000 0.985 173 D CA 1.571 55.438 54.000 -0.221 0.000 0.826 173 D CB -0.883 39.860 40.800 -0.095 0.000 0.978 173 D HN 0.588 nan 8.370 nan 0.000 0.456 174 V N -0.010 119.819 119.914 -0.141 0.000 2.392 174 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 174 V C 2.485 178.586 176.094 0.012 0.000 1.059 174 V CA 2.316 64.584 62.300 -0.055 0.000 1.051 174 V CB -1.899 29.917 31.823 -0.012 0.000 0.658 174 V HN 0.476 nan 8.190 nan 0.000 0.455 175 T N -0.707 113.808 114.554 -0.065 0.000 2.857 175 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 175 T C 2.042 176.535 174.700 -0.346 0.000 1.048 175 T CA 1.432 63.434 62.100 -0.164 0.000 1.139 175 T CB -0.491 68.318 68.868 -0.098 0.000 0.874 175 T HN 0.573 nan 8.240 nan 0.000 0.455 176 R N 0.908 121.175 120.500 -0.388 0.000 2.073 176 R HA -0.051 4.288 4.340 -0.000 0.000 0.234 176 R C 2.264 178.291 176.300 -0.455 0.000 1.134 176 R CA 1.547 57.399 56.100 -0.415 0.000 0.952 176 R CB -0.744 29.321 30.300 -0.391 0.000 0.850 176 R HN 0.337 nan 8.270 nan 0.000 0.433 177 V N 0.449 120.080 119.914 -0.472 0.000 2.343 177 V HA -0.206 3.913 4.120 -0.000 0.000 0.247 177 V C 2.310 177.806 176.094 -0.998 0.000 1.051 177 V CA 2.082 63.940 62.300 -0.736 0.000 1.036 177 V CB -0.354 31.140 31.823 -0.549 0.000 0.654 177 V HN 0.386 nan 8.190 nan 0.000 0.451 178 S N 0.026 115.306 115.700 -0.699 0.000 2.356 178 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 178 S C 1.887 175.614 174.600 -1.456 0.000 1.032 178 S CA 1.422 59.085 58.200 -0.895 0.000 1.005 178 S CB -0.354 62.468 63.200 -0.630 0.000 0.867 178 S HN 0.344 nan 8.310 nan 0.000 0.449 179 L N 1.643 122.189 121.223 -1.128 0.000 2.046 179 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 179 L C 2.605 179.312 176.870 -0.273 0.000 1.077 179 L CA 1.754 56.222 54.840 -0.620 0.000 0.747 179 L CB -1.143 40.781 42.059 -0.224 0.000 0.896 179 L HN 0.292 nan 8.230 nan 0.000 0.432 180 A N -0.958 121.649 122.820 -0.356 0.000 1.883 180 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 180 A C 2.332 179.905 177.584 -0.019 0.000 1.186 180 A CA 1.816 53.737 52.037 -0.194 0.000 0.624 180 A CB -1.032 17.783 19.000 -0.308 0.000 0.822 180 A HN 0.427 nan 8.150 nan 0.000 0.444 181 F N -2.024 117.702 119.950 -0.372 0.000 2.234 181 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 181 F C 2.310 178.097 175.800 -0.022 0.000 1.087 181 F CA 0.063 57.824 58.000 -0.398 0.000 1.340 181 F CB -0.234 38.353 39.000 -0.688 0.000 1.031 181 F HN 0.352 nan 8.300 nan 0.000 0.500 182 W N 0.689 122.029 121.300 0.066 0.000 2.381 182 W HA -0.007 4.653 4.660 -0.000 0.000 0.301 182 W C 2.513 178.948 176.519 -0.140 0.000 1.205 182 W CA 1.038 58.375 57.345 -0.014 0.000 1.285 182 W CB -1.750 27.698 29.460 -0.019 0.000 1.133 182 W HN -0.040 nan 8.180 nan 0.000 0.521 183 G N -0.613 108.090 108.800 -0.162 0.000 2.402 183 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 183 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 183 G C 1.462 176.491 174.900 0.215 0.000 1.162 183 G CA 0.527 45.419 45.100 -0.346 0.000 0.777 183 G HN 0.115 nan 8.290 nan 0.000 0.539 184 F N 1.773 121.784 119.950 0.102 0.000 2.216 184 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 184 F C 2.096 177.909 175.800 0.022 0.000 1.085 184 F CA 1.380 59.437 58.000 0.095 0.000 1.326 184 F CB -0.009 39.086 39.000 0.159 0.000 1.027 184 F HN 0.083 nan 8.300 nan 0.000 0.497 185 D N -0.298 120.183 120.400 0.135 0.000 2.219 185 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 185 D C 2.217 178.546 176.300 0.050 0.000 0.970 185 D CA 0.783 54.773 54.000 -0.017 0.000 0.851 185 D CB -0.050 40.744 40.800 -0.010 0.000 0.943 185 D HN 0.095 nan 8.370 nan 0.000 0.488 186 K N 0.374 120.813 120.400 0.065 0.000 2.062 186 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 186 K C 2.071 178.597 176.600 -0.124 0.000 1.051 186 K CA 0.230 56.546 56.287 0.048 0.000 0.941 186 K CB -0.483 32.084 32.500 0.112 0.000 0.719 186 K HN 0.201 nan 8.250 nan 0.000 0.440 187 I N 2.259 122.636 120.570 -0.320 0.000 2.315 187 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 187 I C 1.842 177.664 176.117 -0.492 0.000 1.117 187 I CA 1.554 62.473 61.300 -0.635 0.000 1.404 187 I CB -0.379 36.823 38.000 -1.329 0.000 1.071 187 I HN 0.097 nan 8.210 nan 0.000 0.419 188 D N 0.549 120.678 120.400 -0.451 0.000 2.104 188 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 188 D C 2.183 178.382 176.300 -0.168 0.000 0.994 188 D CA 1.875 55.669 54.000 -0.342 0.000 0.830 188 D CB -0.245 40.401 40.800 -0.257 0.000 0.959 188 D HN 0.489 nan 8.370 nan 0.000 0.452 189 I N 0.589 121.124 120.570 -0.057 0.000 2.226 189 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 189 I C 2.556 178.560 176.117 -0.188 0.000 1.100 189 I CA 1.126 62.407 61.300 -0.031 0.000 1.374 189 I CB -0.356 37.678 38.000 0.056 0.000 1.057 189 I HN 0.009 nan 8.210 nan 0.000 0.413 190 A N 0.233 122.888 122.820 -0.275 0.000 1.940 190 A HA -0.264 4.055 4.320 -0.000 0.000 0.219 190 A C 2.237 179.582 177.584 -0.399 0.000 1.176 190 A CA 1.663 53.461 52.037 -0.398 0.000 0.631 190 A CB -0.594 18.170 19.000 -0.393 0.000 0.814 190 A HN 0.508 nan 8.150 nan 0.000 0.446 191 Q N -1.402 118.190 119.800 -0.347 0.000 2.297 191 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 191 Q C 1.874 177.711 176.000 -0.271 0.000 0.962 191 Q CA 0.942 56.550 55.803 -0.325 0.000 0.879 191 Q CB -0.114 28.419 28.738 -0.342 0.000 0.947 191 Q HN 0.528 nan 8.270 nan 0.000 0.462 192 M N -0.279 119.182 119.600 -0.232 0.000 2.349 192 M HA -0.010 4.470 4.480 -0.000 0.000 0.266 192 M C 1.928 177.980 176.300 -0.414 0.000 1.076 192 M CA 1.063 56.225 55.300 -0.229 0.000 1.126 192 M CB -0.288 32.320 32.600 0.013 0.000 1.392 192 M HN 0.247 nan 8.290 nan 0.000 0.440 193 I N -0.111 120.253 120.570 -0.345 0.000 2.252 193 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 193 I C 2.552 178.478 176.117 -0.319 0.000 1.102 193 I CA 1.073 62.140 61.300 -0.388 0.000 1.385 193 I CB -0.328 37.266 38.000 -0.676 0.000 1.064 193 I HN 0.253 nan 8.210 nan 0.000 0.414 194 Q N 1.209 120.821 119.800 -0.314 0.000 2.119 194 Q HA -0.186 4.154 4.340 -0.000 0.000 0.201 194 Q C 2.033 177.940 176.000 -0.156 0.000 0.972 194 Q CA 1.551 57.221 55.803 -0.222 0.000 0.847 194 Q CB -0.405 28.183 28.738 -0.249 0.000 0.903 194 Q HN 0.440 nan 8.270 nan 0.000 0.433 195 L N 0.615 121.718 121.223 -0.200 0.000 2.012 195 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 195 L C 2.296 179.091 176.870 -0.124 0.000 1.073 195 L CA 2.410 57.176 54.840 -0.123 0.000 0.748 195 L CB -0.551 41.443 42.059 -0.108 0.000 0.891 195 L HN 0.440 nan 8.230 nan 0.000 0.431 196 E N -0.622 119.373 120.200 -0.342 0.000 2.077 196 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 196 E C 2.296 178.900 176.600 0.006 0.000 0.989 196 E CA 1.281 57.561 56.400 -0.199 0.000 0.800 196 E CB -0.086 29.443 29.700 -0.284 0.000 0.746 196 E HN 0.477 nan 8.360 nan 0.000 0.452 197 R N -0.451 120.057 120.500 0.013 0.000 2.120 197 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 197 R C 2.447 178.821 176.300 0.124 0.000 1.123 197 R CA 0.996 57.180 56.100 0.139 0.000 0.975 197 R CB -0.293 30.121 30.300 0.190 0.000 0.866 197 R HN 0.257 nan 8.270 nan 0.000 0.446 198 G N 0.386 109.232 108.800 0.078 0.000 2.403 198 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 198 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 198 G C 1.164 176.120 174.900 0.093 0.000 1.154 198 G CA 0.027 45.179 45.100 0.087 0.000 0.784 198 G HN 0.221 nan 8.290 nan 0.000 0.538 199 F N 1.344 121.260 119.950 -0.057 0.000 2.113 199 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 199 F C 2.425 178.148 175.800 -0.129 0.000 1.103 199 F CA 1.046 59.009 58.000 -0.061 0.000 1.248 199 F CB -0.331 38.650 39.000 -0.033 0.000 0.999 199 F HN 0.023 nan 8.300 nan 0.000 0.475 200 L N 0.010 121.083 121.223 -0.251 0.000 2.079 200 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 200 L C 2.688 179.222 176.870 -0.560 0.000 1.081 200 L CA 1.202 55.671 54.840 -0.619 0.000 0.752 200 L CB -1.114 40.245 42.059 -1.167 0.000 0.896 200 L HN 0.262 nan 8.230 nan 0.000 0.433 201 A N -0.412 122.248 122.820 -0.266 0.000 2.067 201 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 201 A C 2.283 179.846 177.584 -0.034 0.000 1.158 201 A CA 1.357 53.431 52.037 0.063 0.000 0.661 201 A CB -0.212 18.911 19.000 0.206 0.000 0.801 201 A HN 0.359 nan 8.150 nan 0.000 0.452 202 K N -0.453 119.859 120.400 -0.146 0.000 2.166 202 K HA 0.135 4.455 4.320 -0.000 0.000 0.201 202 K C 1.626 178.103 176.600 -0.204 0.000 1.052 202 K CA 1.280 57.477 56.287 -0.150 0.000 0.969 202 K CB -0.112 32.295 32.500 -0.155 0.000 0.761 202 K HN 0.745 nan 8.250 nan 0.000 0.459 203 I N -2.240 118.127 120.570 -0.340 0.000 3.883 203 I HA 0.121 4.290 4.170 -0.000 0.000 0.326 203 I C -0.142 175.873 176.117 -0.170 0.000 1.283 203 I CA -0.096 61.032 61.300 -0.288 0.000 1.161 203 I CB 0.762 38.502 38.000 -0.435 0.000 1.012 203 I HN -0.314 nan 8.210 nan 0.000 0.421 204 V N 3.229 123.061 119.914 -0.137 0.000 2.357 204 V HA 0.429 4.549 4.120 -0.000 0.000 0.281 204 V C -2.417 173.704 176.094 0.046 0.000 1.015 204 V CA -1.464 60.816 62.300 -0.033 0.000 0.827 204 V CB 0.992 32.799 31.823 -0.027 0.000 1.018 204 V HN 0.051 nan 8.190 nan 0.000 0.432 205 P HA 0.241 nan 4.420 nan 0.000 0.261 205 P C 1.081 178.426 177.300 0.075 0.000 1.183 205 P CA 1.487 64.614 63.100 0.044 0.000 0.761 205 P CB 0.686 32.400 31.700 0.023 0.000 0.785 206 G N 2.628 111.473 108.800 0.074 0.000 2.217 206 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 206 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 206 G C 0.047 174.994 174.900 0.078 0.000 0.990 206 G CA -0.551 44.586 45.100 0.061 0.000 0.627 206 G HN 0.526 nan 8.290 nan 0.000 0.522 207 F N 2.806 122.751 119.950 -0.009 0.000 2.472 207 F HA 0.510 5.037 4.527 -0.000 0.000 0.364 207 F C 0.282 176.075 175.800 -0.012 0.000 1.090 207 F CA -0.556 57.440 58.000 -0.007 0.000 1.188 207 F CB 0.795 39.792 39.000 -0.004 0.000 1.105 207 F HN 0.033 nan 8.300 nan 0.000 0.536 208 D N 5.440 125.682 120.400 -0.263 0.000 2.313 208 D HA 0.042 4.682 4.640 -0.000 0.000 0.239 208 D C 0.774 177.021 176.300 -0.088 0.000 1.142 208 D CA -0.192 53.732 54.000 -0.127 0.000 0.847 208 D CB 1.043 41.745 40.800 -0.163 0.000 1.082 208 D HN 0.786 nan 8.370 nan 0.000 0.480 209 E N 1.666 121.918 120.200 0.086 0.000 2.427 209 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 209 E C 0.674 177.291 176.600 0.028 0.000 1.028 209 E CA -0.291 56.182 56.400 0.122 0.000 0.864 209 E CB 0.129 29.906 29.700 0.128 0.000 0.813 209 E HN 0.193 nan 8.360 nan 0.000 0.514 210 S N 0.971 116.665 115.700 -0.010 0.000 2.554 210 S HA -0.065 4.405 4.470 -0.000 0.000 0.290 210 S C 1.186 175.772 174.600 -0.024 0.000 1.309 210 S CA 0.544 58.731 58.200 -0.022 0.000 1.047 210 S CB 0.878 64.057 63.200 -0.034 0.000 0.828 210 S HN 0.437 nan 8.310 nan 0.000 0.509 211 T N 2.376 116.927 114.554 -0.006 0.000 3.129 211 T HA 0.257 4.606 4.350 -0.000 0.000 0.251 211 T C 1.854 176.574 174.700 0.034 0.000 1.117 211 T CA 0.471 62.592 62.100 0.035 0.000 1.034 211 T CB -0.367 68.553 68.868 0.085 0.000 0.968 211 T HN 0.740 nan 8.240 nan 0.000 0.526 212 A N 1.728 124.542 122.820 -0.010 0.000 1.903 212 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 212 A C 2.504 180.053 177.584 -0.058 0.000 1.191 212 A CA 2.073 54.090 52.037 -0.034 0.000 0.638 212 A CB -1.283 17.692 19.000 -0.041 0.000 0.823 212 A HN 0.424 nan 8.150 nan 0.000 0.451 213 V N 0.314 120.185 119.914 -0.073 0.000 2.270 213 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 213 V C -0.077 175.962 176.094 -0.092 0.000 1.043 213 V CA 2.438 64.678 62.300 -0.100 0.000 1.014 213 V CB -1.521 30.219 31.823 -0.138 0.000 0.645 213 V HN 0.398 nan 8.190 nan 0.000 0.447 214 P HA -0.166 nan 4.420 nan 0.000 0.217 214 P C 1.651 178.922 177.300 -0.049 0.000 1.150 214 P CA 1.435 64.538 63.100 0.004 0.000 0.832 214 P CB 0.001 31.760 31.700 0.098 0.000 0.787 215 K N -0.185 120.123 120.400 -0.153 0.000 2.097 215 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 215 K C 1.973 178.410 176.600 -0.272 0.000 1.050 215 K CA 1.299 57.252 56.287 -0.556 0.000 0.938 215 K CB -0.537 31.719 32.500 -0.407 0.000 0.718 215 K HN -0.048 nan 8.250 nan 0.000 0.442 216 A N 0.871 123.606 122.820 -0.141 0.000 1.969 216 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 216 A C 1.932 179.483 177.584 -0.054 0.000 1.169 216 A CA 1.682 53.664 52.037 -0.091 0.000 0.635 216 A CB -0.449 18.505 19.000 -0.076 0.000 0.810 216 A HN 0.437 nan 8.150 nan 0.000 0.445 217 E N -0.431 119.749 120.200 -0.033 0.000 2.047 217 E HA -0.190 4.159 4.350 -0.000 0.000 0.191 217 E C 1.835 178.533 176.600 0.163 0.000 0.987 217 E CA 1.424 57.855 56.400 0.051 0.000 0.799 217 E CB -0.468 29.249 29.700 0.028 0.000 0.752 217 E HN 0.724 nan 8.360 nan 0.000 0.449 218 W N 1.114 122.351 121.300 -0.105 0.000 2.355 218 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 218 W C 1.797 178.264 176.519 -0.088 0.000 1.206 218 W CA 2.713 59.991 57.345 -0.110 0.000 1.284 218 W CB -0.577 28.664 29.460 -0.364 0.000 1.145 218 W HN 0.284 nan 8.180 nan 0.000 0.502 219 T N -1.465 113.006 114.554 -0.138 0.000 2.942 219 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 219 T C 0.969 175.575 174.700 -0.157 0.000 1.062 219 T CA 1.512 63.490 62.100 -0.204 0.000 1.139 219 T CB -0.445 68.359 68.868 -0.107 0.000 0.883 219 T HN 0.115 nan 8.240 nan 0.000 0.468 220 N N 0.390 119.033 118.700 -0.095 0.000 2.145 220 N HA 0.340 5.080 4.740 -0.000 0.000 0.219 220 N C 0.823 176.314 175.510 -0.033 0.000 1.266 220 N CA 0.043 53.053 53.050 -0.066 0.000 0.902 220 N CB 0.741 39.197 38.487 -0.052 0.000 1.078 220 N HN 0.507 nan 8.380 nan 0.000 0.513 221 G N 0.094 108.895 108.800 0.003 0.000 2.653 221 G HA2 0.086 4.045 3.960 -0.000 0.000 0.265 221 G HA3 0.086 4.045 3.960 -0.000 0.000 0.265 221 G C 0.541 175.467 174.900 0.043 0.000 1.237 221 G CA -0.117 45.014 45.100 0.052 0.000 0.946 221 G HN -0.021 nan 8.290 nan 0.000 0.522 222 E N -0.852 119.381 120.200 0.055 0.000 2.162 222 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 222 E C 2.895 179.516 176.600 0.035 0.000 0.953 222 E CA 0.170 56.587 56.400 0.029 0.000 0.849 222 E CB -0.433 29.274 29.700 0.012 0.000 0.810 222 E HN 0.195 nan 8.360 nan 0.000 0.470 223 V N 0.762 120.691 119.914 0.025 0.000 2.317 223 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 223 V C 1.514 177.603 176.094 -0.010 0.000 1.065 223 V CA 1.790 64.034 62.300 -0.093 0.000 1.049 223 V CB -0.508 31.160 31.823 -0.258 0.000 0.651 223 V HN 0.298 nan 8.190 nan 0.000 0.450 224 Y N -1.232 119.216 120.300 0.246 0.000 2.507 224 Y HA 0.194 4.744 4.550 -0.000 0.000 0.254 224 Y C 2.007 177.868 175.900 -0.065 0.000 1.171 224 Y CA -0.044 58.209 58.100 0.254 0.000 1.238 224 Y CB 0.143 38.864 38.460 0.435 0.000 1.148 224 Y HN 0.117 nan 8.280 nan 0.000 0.525 225 K N 0.373 120.800 120.400 0.045 0.000 2.001 225 K HA -0.200 4.119 4.320 -0.000 0.000 0.214 225 K C 1.987 178.516 176.600 -0.118 0.000 1.050 225 K CA 2.108 58.341 56.287 -0.090 0.000 0.934 225 K CB -0.171 32.298 32.500 -0.053 0.000 0.718 225 K HN 0.128 nan 8.250 nan 0.000 0.443 226 S N 0.249 115.920 115.700 -0.049 0.000 2.402 226 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 226 S C 1.883 176.422 174.600 -0.102 0.000 1.021 226 S CA 0.956 59.120 58.200 -0.060 0.000 0.974 226 S CB -0.188 63.001 63.200 -0.018 0.000 0.800 226 S HN 0.524 nan 8.310 nan 0.000 0.484 227 A N 2.038 124.795 122.820 -0.105 0.000 1.877 227 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 227 A C 2.068 179.587 177.584 -0.109 0.000 1.186 227 A CA 1.712 53.654 52.037 -0.158 0.000 0.620 227 A CB -0.587 18.405 19.000 -0.013 0.000 0.822 227 A HN 0.466 nan 8.150 nan 0.000 0.443 228 R N -0.286 119.987 120.500 -0.379 0.000 2.081 228 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 228 R C 1.941 178.107 176.300 -0.225 0.000 1.131 228 R CA 1.501 57.252 56.100 -0.581 0.000 0.960 228 R CB -0.423 29.138 30.300 -1.231 0.000 0.856 228 R HN 0.519 nan 8.270 nan 0.000 0.436 229 L N 0.235 121.340 121.223 -0.196 0.000 2.083 229 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 229 L C 2.712 179.540 176.870 -0.069 0.000 1.083 229 L CA 1.263 56.035 54.840 -0.113 0.000 0.752 229 L CB -0.548 41.456 42.059 -0.092 0.000 0.899 229 L HN 0.342 nan 8.230 nan 0.000 0.433 230 A N -0.312 122.440 122.820 -0.114 0.000 1.873 230 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 230 A C 2.327 179.746 177.584 -0.275 0.000 1.186 230 A CA 1.555 53.499 52.037 -0.155 0.000 0.616 230 A CB -0.756 18.030 19.000 -0.357 0.000 0.823 230 A HN 0.168 nan 8.150 nan 0.000 0.442 231 V N 0.365 120.122 119.914 -0.263 0.000 2.343 231 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 231 V C 2.386 178.510 176.094 0.049 0.000 1.051 231 V CA 2.299 64.530 62.300 -0.114 0.000 1.036 231 V CB -0.934 31.004 31.823 0.192 0.000 0.654 231 V HN 0.637 nan 8.190 nan 0.000 0.451 232 E N 0.279 120.518 120.200 0.064 0.000 2.118 232 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 232 E C 2.304 178.890 176.600 -0.023 0.000 0.992 232 E CA 1.299 57.713 56.400 0.022 0.000 0.804 232 E CB -0.444 29.235 29.700 -0.035 0.000 0.741 232 E HN 0.667 nan 8.360 nan 0.000 0.458 233 G N 1.199 110.015 108.800 0.025 0.000 2.404 233 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 233 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 233 G C 1.589 176.521 174.900 0.053 0.000 1.189 233 G CA 0.246 45.430 45.100 0.139 0.000 0.789 233 G HN 0.066 nan 8.290 nan 0.000 0.533 234 L N -0.896 120.175 121.223 -0.254 0.000 2.079 234 L HA -0.099 4.240 4.340 -0.000 0.000 0.210 234 L C 2.627 179.362 176.870 -0.226 0.000 1.081 234 L CA 1.322 55.819 54.840 -0.572 0.000 0.752 234 L CB -0.298 41.309 42.059 -0.755 0.000 0.896 234 L HN 0.466 nan 8.230 nan 0.000 0.433 235 W N 0.519 121.641 121.300 -0.297 0.000 2.452 235 W HA -0.101 4.559 4.660 -0.000 0.000 0.313 235 W C 2.280 178.655 176.519 -0.240 0.000 1.176 235 W CA 1.105 58.297 57.345 -0.256 0.000 1.350 235 W CB -0.296 29.046 29.460 -0.198 0.000 1.148 235 W HN 0.061 nan 8.180 nan 0.000 0.498 236 Q N -0.038 119.632 119.800 -0.216 0.000 2.352 236 Q HA 0.057 4.397 4.340 -0.000 0.000 0.212 236 Q C 1.424 177.290 176.000 -0.224 0.000 0.888 236 Q CA 0.707 56.286 55.803 -0.373 0.000 0.934 236 Q CB 0.369 28.768 28.738 -0.565 0.000 1.093 236 Q HN 0.524 nan 8.270 nan 0.000 0.523 237 E N 0.121 120.284 120.200 -0.062 0.000 2.476 237 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 237 E C -0.254 176.459 176.600 0.188 0.000 1.021 237 E CA -0.040 56.422 56.400 0.104 0.000 0.907 237 E CB 1.155 30.938 29.700 0.138 0.000 0.974 237 E HN -0.088 nan 8.360 nan 0.000 0.489 238 V N 1.580 121.521 119.914 0.045 0.000 2.350 238 V HA 0.144 4.264 4.120 -0.000 0.000 0.276 238 V C -0.208 175.870 176.094 -0.026 0.000 1.028 238 V CA -0.177 62.163 62.300 0.068 0.000 0.860 238 V CB 0.746 32.531 31.823 -0.063 0.000 0.990 238 V HN 0.152 nan 8.190 nan 0.000 0.453 239 F N 1.093 121.049 119.950 0.010 0.000 2.678 239 F HA 0.291 4.818 4.527 -0.000 0.000 0.305 239 F C 0.993 176.824 175.800 0.052 0.000 1.090 239 F CA -0.326 57.692 58.000 0.030 0.000 1.272 239 F CB 0.502 39.520 39.000 0.031 0.000 1.060 239 F HN 0.435 nan 8.300 nan 0.000 0.576 240 D N 0.686 121.175 120.400 0.149 0.000 2.373 240 D HA -0.020 4.620 4.640 -0.000 0.000 0.227 240 D C 1.238 177.536 176.300 -0.003 0.000 1.091 240 D CA -0.546 53.496 54.000 0.071 0.000 0.840 240 D CB 0.598 41.400 40.800 0.004 0.000 1.060 240 D HN 0.300 nan 8.370 nan 0.000 0.502 241 W N 4.438 125.736 121.300 -0.003 0.000 2.350 241 W HA -0.155 4.505 4.660 -0.000 0.000 0.289 241 W C 0.548 177.079 176.519 0.019 0.000 1.215 241 W CA 0.177 57.506 57.345 -0.027 0.000 1.236 241 W CB -0.781 28.663 29.460 -0.027 0.000 1.130 241 W HN 0.290 nan 8.180 nan 0.000 0.541 242 N N 1.199 119.620 118.700 -0.464 0.000 2.250 242 N HA -0.157 4.583 4.740 -0.000 0.000 0.181 242 N C 1.775 177.110 175.510 -0.292 0.000 1.017 242 N CA 1.534 54.453 53.050 -0.218 0.000 0.866 242 N CB -0.520 37.871 38.487 -0.161 0.000 0.985 242 N HN 0.412 nan 8.380 nan 0.000 0.429 243 E N 0.801 120.521 120.200 -0.801 0.000 2.110 243 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 243 E C 1.853 178.056 176.600 -0.661 0.000 0.988 243 E CA 0.906 56.417 56.400 -1.482 0.000 0.804 243 E CB 0.052 28.808 29.700 -1.574 0.000 0.745 243 E HN 0.108 nan 8.360 nan 0.000 0.458 244 S N -0.099 115.351 115.700 -0.418 0.000 2.344 244 S HA -0.176 4.294 4.470 -0.000 0.000 0.217 244 S C 2.098 176.511 174.600 -0.312 0.000 1.033 244 S CA 1.590 59.578 58.200 -0.354 0.000 1.017 244 S CB -0.420 62.640 63.200 -0.232 0.000 0.941 244 S HN 0.434 nan 8.310 nan 0.000 0.430 245 A N 0.591 123.350 122.820 -0.102 0.000 1.877 245 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 245 A C 2.075 179.656 177.584 -0.006 0.000 1.186 245 A CA 1.795 53.896 52.037 0.106 0.000 0.620 245 A CB -1.209 18.131 19.000 0.566 0.000 0.822 245 A HN 0.702 nan 8.150 nan 0.000 0.443 246 F N 1.334 121.068 119.950 -0.360 0.000 2.075 246 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 246 F C 2.550 178.187 175.800 -0.272 0.000 1.113 246 F CA 2.099 59.768 58.000 -0.551 0.000 1.218 246 F CB -0.368 38.266 39.000 -0.610 0.000 0.984 246 F HN 0.192 nan 8.300 nan 0.000 0.472 247 S N -0.219 115.330 115.700 -0.253 0.000 2.402 247 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 247 S C 2.161 176.506 174.600 -0.425 0.000 1.021 247 S CA 1.133 59.120 58.200 -0.354 0.000 0.974 247 S CB -0.494 62.338 63.200 -0.613 0.000 0.800 247 S HN 0.259 nan 8.310 nan 0.000 0.484 248 V N 1.701 121.338 119.914 -0.463 0.000 2.270 248 V HA -0.157 3.962 4.120 -0.000 0.000 0.245 248 V C 2.173 178.039 176.094 -0.379 0.000 1.043 248 V CA 1.627 63.667 62.300 -0.432 0.000 1.014 248 V CB -0.569 30.889 31.823 -0.610 0.000 0.645 248 V HN 0.556 nan 8.190 nan 0.000 0.447 249 H N -0.486 118.463 119.070 -0.201 0.000 2.465 249 H HA 0.255 4.811 4.556 -0.000 0.000 0.289 249 H C 1.967 177.104 175.328 -0.319 0.000 1.022 249 H CA 1.301 57.222 56.048 -0.212 0.000 1.340 249 H CB 0.092 29.670 29.762 -0.307 0.000 1.437 249 H HN 0.463 nan 8.280 nan 0.000 0.539 250 A N 0.493 123.073 122.820 -0.400 0.000 2.387 250 A HA 0.354 4.674 4.320 -0.000 0.000 0.234 250 A C 1.479 178.837 177.584 -0.376 0.000 1.253 250 A CA 0.087 51.790 52.037 -0.557 0.000 0.894 250 A CB 0.372 18.971 19.000 -0.668 0.000 0.963 250 A HN 0.137 nan 8.150 nan 0.000 0.508 251 V N -2.661 117.073 119.914 -0.300 0.000 4.478 251 V HA 0.032 4.152 4.120 -0.000 0.000 0.161 251 V C 1.665 177.648 176.094 -0.185 0.000 1.207 251 V CA 0.604 62.800 62.300 -0.174 0.000 1.271 251 V CB -1.193 30.602 31.823 -0.046 0.000 1.593 251 V HN 0.443 nan 8.190 nan 0.000 0.573 252 Y N 1.568 121.753 120.300 -0.192 0.000 2.089 252 Y HA -0.266 4.283 4.550 -0.000 0.000 0.282 252 Y C 2.375 178.286 175.900 0.019 0.000 1.139 252 Y CA 2.663 60.708 58.100 -0.092 0.000 1.123 252 Y CB -0.044 38.344 38.460 -0.119 0.000 0.980 252 Y HN 0.453 nan 8.280 nan 0.000 0.493 253 D N -0.193 120.174 120.400 -0.055 0.000 2.219 253 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 253 D C 2.028 178.367 176.300 0.065 0.000 0.970 253 D CA 1.098 55.103 54.000 0.008 0.000 0.851 253 D CB -0.239 40.687 40.800 0.209 0.000 0.943 253 D HN 0.448 nan 8.370 nan 0.000 0.488 254 A N -0.546 122.297 122.820 0.039 0.000 2.014 254 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 254 A C 2.104 179.650 177.584 -0.062 0.000 1.163 254 A CA 0.810 52.892 52.037 0.076 0.000 0.652 254 A CB -0.218 18.655 19.000 -0.212 0.000 0.808 254 A HN 0.320 nan 8.150 nan 0.000 0.449 255 L N -3.409 117.690 121.223 -0.206 0.000 2.546 255 L HA 0.195 4.535 4.340 -0.000 0.000 0.182 255 L C 2.258 179.067 176.870 -0.102 0.000 1.167 255 L CA 0.579 55.297 54.840 -0.203 0.000 0.845 255 L CB -0.676 41.146 42.059 -0.395 0.000 1.134 255 L HN 0.358 nan 8.230 nan 0.000 0.500 256 F N 1.309 121.070 119.950 -0.315 0.000 2.051 256 F HA -0.081 4.446 4.527 -0.000 0.000 0.296 256 F C 2.206 177.897 175.800 -0.181 0.000 1.122 256 F CA 1.771 59.601 58.000 -0.285 0.000 1.201 256 F CB -0.777 37.897 39.000 -0.545 0.000 0.978 256 F HN 0.012 nan 8.300 nan 0.000 0.472 257 G N -0.164 108.520 108.800 -0.193 0.000 2.491 257 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 257 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 257 G C 1.515 176.294 174.900 -0.201 0.000 1.180 257 G CA 0.891 45.953 45.100 -0.063 0.000 0.774 257 G HN 0.373 nan 8.290 nan 0.000 0.562 258 Q N -0.569 119.075 119.800 -0.261 0.000 2.170 258 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 258 Q C 2.231 178.116 176.000 -0.192 0.000 0.976 258 Q CA 0.858 56.478 55.803 -0.305 0.000 0.858 258 Q CB -0.408 28.143 28.738 -0.311 0.000 0.907 258 Q HN 0.575 nan 8.270 nan 0.000 0.433 259 F N 0.670 120.450 119.950 -0.283 0.000 2.084 259 F HA -0.187 4.340 4.527 -0.000 0.000 0.296 259 F C 2.206 177.838 175.800 -0.279 0.000 1.111 259 F CA 0.942 58.806 58.000 -0.227 0.000 1.224 259 F CB -0.291 38.575 39.000 -0.223 0.000 0.991 259 F HN -0.203 nan 8.300 nan 0.000 0.471 260 V N 1.158 120.748 119.914 -0.540 0.000 2.233 260 V HA -0.327 3.792 4.120 -0.000 0.000 0.247 260 V C 2.539 178.498 176.094 -0.225 0.000 1.050 260 V CA 2.427 64.337 62.300 -0.650 0.000 1.010 260 V CB -0.724 30.426 31.823 -1.122 0.000 0.637 260 V HN 0.272 nan 8.190 nan 0.000 0.444 261 R N -0.577 119.765 120.500 -0.264 0.000 2.070 261 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 261 R C 2.566 178.823 176.300 -0.071 0.000 1.137 261 R CA 1.908 57.969 56.100 -0.065 0.000 0.945 261 R CB -0.351 29.947 30.300 -0.003 0.000 0.845 261 R HN 0.394 nan 8.270 nan 0.000 0.430 262 R N 0.365 120.777 120.500 -0.148 0.000 2.075 262 R HA -0.029 4.310 4.340 -0.000 0.000 0.220 262 R C 1.551 177.738 176.300 -0.187 0.000 1.118 262 R CA 0.814 56.829 56.100 -0.143 0.000 0.986 262 R CB 0.341 30.561 30.300 -0.133 0.000 0.884 262 R HN 0.081 nan 8.270 nan 0.000 0.439 263 E N -0.634 119.371 120.200 -0.324 0.000 2.442 263 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 263 E C 0.857 177.216 176.600 -0.402 0.000 1.030 263 E CA 0.493 56.638 56.400 -0.425 0.000 0.869 263 E CB 0.246 29.541 29.700 -0.675 0.000 0.857 263 E HN 0.284 nan 8.360 nan 0.000 0.505 264 F N -0.870 118.805 119.950 -0.458 0.000 2.515 264 F HA 0.123 4.650 4.527 -0.000 0.000 0.267 264 F C 1.673 177.297 175.800 -0.293 0.000 0.923 264 F CA 0.126 57.915 58.000 -0.352 0.000 1.107 264 F CB -0.308 38.473 39.000 -0.365 0.000 1.175 264 F HN -0.196 nan 8.300 nan 0.000 0.742 265 F N 1.112 121.194 119.950 0.221 0.000 2.113 265 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 265 F C 2.610 178.358 175.800 -0.086 0.000 1.103 265 F CA 1.731 59.802 58.000 0.118 0.000 1.248 265 F CB -0.887 38.054 39.000 -0.098 0.000 0.999 265 F HN 0.103 nan 8.300 nan 0.000 0.475 266 Q N 0.783 120.591 119.800 0.015 0.000 2.084 266 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 266 Q C 2.268 178.206 176.000 -0.103 0.000 0.978 266 Q CA 1.703 57.469 55.803 -0.061 0.000 0.844 266 Q CB -0.247 28.444 28.738 -0.079 0.000 0.898 266 Q HN 0.281 nan 8.270 nan 0.000 0.426 267 R N -0.874 119.537 120.500 -0.148 0.000 2.090 267 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 267 R C 1.765 177.917 176.300 -0.248 0.000 1.110 267 R CA 1.261 57.251 56.100 -0.184 0.000 0.973 267 R CB 0.021 30.207 30.300 -0.191 0.000 0.869 267 R HN 0.361 nan 8.270 nan 0.000 0.440 268 L N -0.719 120.298 121.223 -0.342 0.000 2.408 268 L HA 0.238 4.578 4.340 -0.000 0.000 0.215 268 L C 2.486 179.014 176.870 -0.570 0.000 1.081 268 L CA 0.442 55.009 54.840 -0.455 0.000 0.840 268 L CB -0.240 41.451 42.059 -0.613 0.000 1.002 268 L HN 0.174 nan 8.230 nan 0.000 0.468 269 A N 1.460 123.991 122.820 -0.482 0.000 1.892 269 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 269 A C -0.140 177.230 177.584 -0.357 0.000 1.188 269 A CA 1.902 53.638 52.037 -0.502 0.000 0.631 269 A CB -1.804 17.257 19.000 0.101 0.000 0.822 269 A HN 0.245 nan 8.150 nan 0.000 0.447 270 P HA -0.142 nan 4.420 nan 0.000 0.219 270 P C 1.173 178.333 177.300 -0.233 0.000 1.146 270 P CA 1.133 64.136 63.100 -0.162 0.000 0.808 270 P CB -0.109 31.512 31.700 -0.131 0.000 0.779 271 R N -2.127 118.151 120.500 -0.370 0.000 2.307 271 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 271 R C 0.579 176.447 176.300 -0.720 0.000 1.000 271 R CA 0.694 56.475 56.100 -0.532 0.000 1.023 271 R CB -0.303 29.596 30.300 -0.670 0.000 0.908 271 R HN 0.284 nan 8.270 nan 0.000 0.473 272 F N -0.574 119.110 119.950 -0.443 0.000 2.735 272 F HA 0.308 4.835 4.527 -0.000 0.000 0.304 272 F C 1.131 176.835 175.800 -0.160 0.000 1.119 272 F CA -0.168 57.630 58.000 -0.337 0.000 1.280 272 F CB 1.236 39.893 39.000 -0.571 0.000 0.994 272 F HN 0.055 nan 8.300 nan 0.000 0.520 273 G N 1.236 110.029 108.800 -0.012 0.000 2.198 273 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.260 273 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.260 273 G C -0.395 174.587 174.900 0.136 0.000 1.025 273 G CA 0.333 45.467 45.100 0.057 0.000 0.769 273 G HN 0.371 nan 8.290 nan 0.000 0.507 274 D N -0.146 120.321 120.400 0.112 0.000 2.473 274 D HA 0.381 5.021 4.640 -0.000 0.000 0.226 274 D C 1.023 177.435 176.300 0.187 0.000 1.089 274 D CA -0.834 53.300 54.000 0.223 0.000 0.883 274 D CB 0.068 41.066 40.800 0.330 0.000 1.029 274 D HN 0.039 nan 8.370 nan 0.000 0.517 275 N N 3.091 121.940 118.700 0.247 0.000 2.254 275 N HA -0.016 4.724 4.740 -0.000 0.000 0.190 275 N C 1.386 177.041 175.510 0.241 0.000 1.107 275 N CA -0.105 53.084 53.050 0.231 0.000 0.869 275 N CB 0.575 39.237 38.487 0.292 0.000 0.983 275 N HN 0.379 nan 8.380 nan 0.000 0.487 276 L N 1.210 122.561 121.223 0.213 0.000 2.007 276 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 276 L C 1.945 178.973 176.870 0.263 0.000 1.073 276 L CA 1.870 56.772 54.840 0.104 0.000 0.744 276 L CB -1.127 40.937 42.059 0.009 0.000 0.898 276 L HN -0.015 nan 8.230 nan 0.000 0.435 277 T N 0.432 115.137 114.554 0.251 0.000 2.746 277 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 277 T C -0.600 174.159 174.700 0.099 0.000 1.039 277 T CA 1.739 63.948 62.100 0.181 0.000 1.142 277 T CB -1.168 67.692 68.868 -0.013 0.000 0.866 277 T HN 0.296 nan 8.240 nan 0.000 0.444 278 P HA -0.004 nan 4.420 nan 0.000 0.222 278 P C 1.126 178.380 177.300 -0.075 0.000 1.147 278 P CA 0.529 63.618 63.100 -0.018 0.000 0.790 278 P CB -0.164 31.533 31.700 -0.006 0.000 0.780 279 F N -0.701 119.098 119.950 -0.251 0.000 2.134 279 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 279 F C 1.761 177.247 175.800 -0.524 0.000 1.097 279 F CA 1.596 59.257 58.000 -0.565 0.000 1.264 279 F CB -0.646 37.695 39.000 -1.099 0.000 1.001 279 F HN -0.195 nan 8.300 nan 0.000 0.479 280 F N 0.032 119.959 119.950 -0.038 0.000 2.293 280 F HA -0.028 4.498 4.527 -0.000 0.000 0.297 280 F C 2.225 177.971 175.800 -0.091 0.000 1.089 280 F CA 0.861 58.835 58.000 -0.044 0.000 1.377 280 F CB -0.532 38.566 39.000 0.165 0.000 1.051 280 F HN -0.095 nan 8.300 nan 0.000 0.511 281 I N 0.026 120.642 120.570 0.076 0.000 2.493 281 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 281 I C 1.906 177.965 176.117 -0.097 0.000 1.160 281 I CA 0.701 62.012 61.300 0.018 0.000 1.445 281 I CB -0.434 37.523 38.000 -0.071 0.000 1.086 281 I HN 0.154 nan 8.210 nan 0.000 0.433 282 N N 0.810 119.385 118.700 -0.207 0.000 2.120 282 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 282 N C 1.838 177.163 175.510 -0.308 0.000 1.024 282 N CA 1.336 54.232 53.050 -0.257 0.000 0.852 282 N CB -0.234 38.033 38.487 -0.366 0.000 1.003 282 N HN 0.488 nan 8.380 nan 0.000 0.424 283 Q N 0.342 119.886 119.800 -0.427 0.000 2.050 283 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 283 Q C 2.133 177.642 176.000 -0.818 0.000 0.980 283 Q CA 1.467 56.888 55.803 -0.636 0.000 0.840 283 Q CB -0.134 28.250 28.738 -0.590 0.000 0.898 283 Q HN 0.380 nan 8.270 nan 0.000 0.424 284 A N 0.840 123.423 122.820 -0.395 0.000 1.883 284 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 284 A C 2.045 179.643 177.584 0.024 0.000 1.186 284 A CA 1.328 53.284 52.037 -0.136 0.000 0.624 284 A CB -0.398 18.668 19.000 0.110 0.000 0.822 284 A HN 0.251 nan 8.150 nan 0.000 0.444 285 Q N -0.559 119.243 119.800 0.003 0.000 2.119 285 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 285 Q C 2.180 178.270 176.000 0.150 0.000 0.972 285 Q CA 1.879 57.741 55.803 0.098 0.000 0.847 285 Q CB -1.144 27.606 28.738 0.020 0.000 0.903 285 Q HN 0.665 nan 8.270 nan 0.000 0.433 286 T N 0.762 115.332 114.554 0.027 0.000 2.746 286 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 286 T C 1.763 176.627 174.700 0.274 0.000 1.039 286 T CA 1.135 63.290 62.100 0.091 0.000 1.142 286 T CB -0.385 68.484 68.868 0.002 0.000 0.866 286 T HN 0.403 nan 8.240 nan 0.000 0.444 287 Y N -0.298 120.075 120.300 0.123 0.000 2.200 287 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 287 Y C 2.317 178.313 175.900 0.159 0.000 1.137 287 Y CA 0.509 58.692 58.100 0.138 0.000 1.163 287 Y CB -0.365 38.180 38.460 0.142 0.000 0.988 287 Y HN 0.149 nan 8.280 nan 0.000 0.518 288 F N 1.593 121.691 119.950 0.247 0.000 2.095 288 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 288 F C 2.367 178.254 175.800 0.144 0.000 1.104 288 F CA 1.585 59.693 58.000 0.180 0.000 1.232 288 F CB -0.312 38.784 39.000 0.160 0.000 0.987 288 F HN -0.019 nan 8.300 nan 0.000 0.475 289 Q N 0.299 120.252 119.800 0.255 0.000 2.224 289 Q HA -0.111 4.229 4.340 -0.000 0.000 0.203 289 Q C 2.506 178.535 176.000 0.049 0.000 0.970 289 Q CA 1.500 57.388 55.803 0.141 0.000 0.865 289 Q CB -0.395 28.462 28.738 0.199 0.000 0.922 289 Q HN 0.544 nan 8.270 nan 0.000 0.445 290 I N 0.315 120.940 120.570 0.092 0.000 2.286 290 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 290 I C 2.213 178.364 176.117 0.056 0.000 1.104 290 I CA 0.918 62.276 61.300 0.097 0.000 1.397 290 I CB -0.255 37.836 38.000 0.152 0.000 1.072 290 I HN 0.052 nan 8.210 nan 0.000 0.417 291 A N 0.541 123.332 122.820 -0.049 0.000 1.930 291 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 291 A C 2.346 179.673 177.584 -0.429 0.000 1.175 291 A CA 1.644 53.504 52.037 -0.294 0.000 0.627 291 A CB -0.487 18.185 19.000 -0.546 0.000 0.815 291 A HN 0.323 nan 8.150 nan 0.000 0.443 292 K N -0.244 119.925 120.400 -0.385 0.000 2.074 292 K HA -0.265 4.054 4.320 -0.000 0.000 0.209 292 K C 2.193 178.730 176.600 -0.105 0.000 1.048 292 K CA 1.955 58.078 56.287 -0.274 0.000 0.926 292 K CB -0.241 32.130 32.500 -0.214 0.000 0.713 292 K HN 0.656 nan 8.250 nan 0.000 0.444 293 Q N -0.789 118.998 119.800 -0.022 0.000 2.096 293 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 293 Q C 2.185 178.277 176.000 0.153 0.000 0.982 293 Q CA 1.539 57.385 55.803 0.072 0.000 0.850 293 Q CB -0.217 28.577 28.738 0.094 0.000 0.901 293 Q HN 0.550 nan 8.270 nan 0.000 0.422 294 G N 0.109 109.043 108.800 0.222 0.000 2.394 294 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 294 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 294 G C 1.519 176.665 174.900 0.410 0.000 1.165 294 G CA 0.629 46.032 45.100 0.506 0.000 0.784 294 G HN 0.191 nan 8.290 nan 0.000 0.535 295 V N 0.618 120.518 119.914 -0.023 0.000 2.343 295 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 295 V C 2.900 179.000 176.094 0.010 0.000 1.051 295 V CA 2.221 64.445 62.300 -0.128 0.000 1.036 295 V CB -0.558 31.045 31.823 -0.365 0.000 0.654 295 V HN 0.430 nan 8.190 nan 0.000 0.451 296 Q N -0.680 119.116 119.800 -0.006 0.000 2.079 296 Q HA -0.213 4.126 4.340 -0.000 0.000 0.200 296 Q C 2.234 178.284 176.000 0.084 0.000 0.974 296 Q CA 1.667 57.470 55.803 -0.001 0.000 0.840 296 Q CB -0.282 28.555 28.738 0.166 0.000 0.898 296 Q HN 0.691 nan 8.270 nan 0.000 0.430 297 D N 0.564 121.064 120.400 0.168 0.000 2.097 297 D HA -0.170 4.469 4.640 -0.000 0.000 0.195 297 D C 1.970 178.381 176.300 0.184 0.000 0.989 297 D CA 0.850 54.984 54.000 0.223 0.000 0.827 297 D CB 0.214 41.200 40.800 0.311 0.000 0.966 297 D HN 0.130 nan 8.370 nan 0.000 0.456 298 L N 0.154 121.423 121.223 0.077 0.000 2.005 298 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 298 L C 2.143 178.815 176.870 -0.330 0.000 1.072 298 L CA 1.679 56.374 54.840 -0.241 0.000 0.744 298 L CB -1.207 40.450 42.059 -0.670 0.000 0.895 298 L HN 0.075 nan 8.230 nan 0.000 0.433 299 Y N -2.281 118.000 120.300 -0.031 0.000 2.395 299 Y HA -0.119 4.430 4.550 -0.000 0.000 0.293 299 Y C 1.888 177.795 175.900 0.011 0.000 1.123 299 Y CA 1.567 59.628 58.100 -0.065 0.000 1.227 299 Y CB -0.202 38.214 38.460 -0.074 0.000 1.012 299 Y HN 0.218 nan 8.280 nan 0.000 0.552 300 Y N -1.815 118.645 120.300 0.266 0.000 2.382 300 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 300 Y C 2.342 178.311 175.900 0.115 0.000 1.151 300 Y CA 0.224 58.433 58.100 0.181 0.000 1.198 300 Y CB -0.375 38.182 38.460 0.162 0.000 1.195 300 Y HN -0.021 nan 8.280 nan 0.000 0.530 301 N N -0.009 118.843 118.700 0.253 0.000 2.142 301 N HA -0.167 4.572 4.740 -0.000 0.000 0.186 301 N C 1.444 177.016 175.510 0.104 0.000 1.023 301 N CA 1.530 54.675 53.050 0.158 0.000 0.852 301 N CB -0.063 38.509 38.487 0.141 0.000 0.998 301 N HN 0.278 nan 8.380 nan 0.000 0.424 302 C N -0.132 119.219 119.300 0.085 0.000 2.568 302 C HA 0.202 4.662 4.460 -0.000 0.000 0.284 302 C C 2.628 177.621 174.990 0.006 0.000 1.338 302 C CA -0.107 58.931 59.018 0.033 0.000 1.724 302 C CB -0.937 26.817 27.740 0.024 0.000 2.131 302 C HN 0.421 nan 8.230 nan 0.000 0.513 303 L N 0.817 122.046 121.223 0.011 0.000 2.130 303 L HA 0.163 4.503 4.340 -0.000 0.000 0.200 303 L C 2.803 179.726 176.870 0.089 0.000 1.075 303 L CA 1.593 56.440 54.840 0.012 0.000 0.768 303 L CB -1.335 40.731 42.059 0.012 0.000 0.933 303 L HN 0.442 nan 8.230 nan 0.000 0.451 304 G N -0.486 108.411 108.800 0.162 0.000 2.470 304 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 304 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 304 G C 0.700 175.678 174.900 0.130 0.000 1.121 304 G CA 0.817 46.024 45.100 0.179 0.000 0.766 304 G HN 0.303 nan 8.290 nan 0.000 0.553 305 D N -0.006 120.464 120.400 0.117 0.000 2.462 305 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 305 D C 0.123 176.457 176.300 0.058 0.000 1.173 305 D CA -0.405 53.643 54.000 0.081 0.000 0.831 305 D CB 0.232 41.082 40.800 0.083 0.000 1.001 305 D HN 0.228 nan 8.370 nan 0.000 0.499 306 D N 2.196 122.635 120.400 0.065 0.000 2.533 306 D HA -0.052 4.588 4.640 -0.000 0.000 0.236 306 D C -1.115 175.204 176.300 0.032 0.000 1.137 306 D CA -0.994 53.041 54.000 0.057 0.000 0.867 306 D CB 1.919 42.784 40.800 0.108 0.000 1.170 306 D HN -0.008 nan 8.370 nan 0.000 0.474 307 P HA -0.151 nan 4.420 nan 0.000 0.219 307 P C 0.868 178.111 177.300 -0.094 0.000 1.146 307 P CA 1.202 64.284 63.100 -0.030 0.000 0.808 307 P CB 0.418 32.104 31.700 -0.024 0.000 0.779 308 E N -1.848 118.256 120.200 -0.159 0.000 2.399 308 E HA 0.090 4.440 4.350 -0.000 0.000 0.205 308 E C 0.688 176.888 176.600 -0.668 0.000 0.906 308 E CA 0.063 56.194 56.400 -0.448 0.000 0.998 308 E CB 0.347 29.653 29.700 -0.656 0.000 1.002 308 E HN 0.168 nan 8.360 nan 0.000 0.501 309 F N -0.043 119.905 119.950 -0.004 0.000 2.698 309 F HA 0.246 4.772 4.527 -0.000 0.000 0.304 309 F C 1.849 177.694 175.800 0.074 0.000 1.108 309 F CA -0.234 57.792 58.000 0.044 0.000 1.263 309 F CB 0.635 39.657 39.000 0.036 0.000 1.013 309 F HN -0.081 nan 8.300 nan 0.000 0.532 310 S N 0.941 116.718 115.700 0.129 0.000 2.359 310 S HA -0.304 4.166 4.470 -0.000 0.000 0.223 310 S C 2.082 176.735 174.600 0.088 0.000 1.039 310 S CA 2.565 60.823 58.200 0.097 0.000 1.042 310 S CB -0.323 62.907 63.200 0.050 0.000 0.915 310 S HN 0.521 nan 8.310 nan 0.000 0.439 311 D N -1.021 119.425 120.400 0.077 0.000 2.123 311 D HA -0.175 4.464 4.640 -0.000 0.000 0.196 311 D C 1.861 178.209 176.300 0.079 0.000 0.992 311 D CA 1.621 55.658 54.000 0.062 0.000 0.833 311 D CB -0.460 40.371 40.800 0.051 0.000 0.954 311 D HN 0.634 nan 8.370 nan 0.000 0.455 312 Y N 1.019 121.343 120.300 0.040 0.000 2.114 312 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 312 Y C 1.944 177.828 175.900 -0.028 0.000 1.143 312 Y CA 1.915 60.038 58.100 0.037 0.000 1.135 312 Y CB -0.551 37.993 38.460 0.139 0.000 0.980 312 Y HN -0.032 nan 8.280 nan 0.000 0.499 313 N N 0.522 119.193 118.700 -0.048 0.000 2.166 313 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 313 N C 1.871 177.219 175.510 -0.269 0.000 1.019 313 N CA 1.641 54.562 53.050 -0.214 0.000 0.856 313 N CB -0.377 38.111 38.487 0.001 0.000 0.993 313 N HN 0.474 nan 8.380 nan 0.000 0.426 314 R N -0.005 120.419 120.500 -0.127 0.000 2.092 314 R HA 0.018 4.357 4.340 -0.000 0.000 0.231 314 R C 2.016 178.224 176.300 -0.155 0.000 1.119 314 R CA 1.257 57.303 56.100 -0.090 0.000 0.970 314 R CB -0.476 29.820 30.300 -0.007 0.000 0.864 314 R HN 0.190 nan 8.270 nan 0.000 0.440 315 T N 0.899 115.335 114.554 -0.196 0.000 2.684 315 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 315 T C 2.011 176.510 174.700 -0.336 0.000 1.036 315 T CA 1.427 63.406 62.100 -0.202 0.000 1.148 315 T CB -0.149 68.605 68.868 -0.190 0.000 0.863 315 T HN -0.004 nan 8.240 nan 0.000 0.436 316 V N 1.468 121.029 119.914 -0.588 0.000 2.307 316 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 316 V C 2.480 177.961 176.094 -1.022 0.000 1.045 316 V CA 1.650 63.429 62.300 -0.867 0.000 1.024 316 V CB -0.588 30.555 31.823 -1.133 0.000 0.651 316 V HN 0.492 nan 8.190 nan 0.000 0.449 317 M N -0.927 118.178 119.600 -0.826 0.000 2.229 317 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 317 M C 2.438 178.625 176.300 -0.189 0.000 1.063 317 M CA 1.636 56.491 55.300 -0.741 0.000 1.114 317 M CB -0.443 31.717 32.600 -0.735 0.000 1.387 317 M HN 0.199 nan 8.290 nan 0.000 0.420 318 R N 0.226 120.685 120.500 -0.069 0.000 2.096 318 R HA -0.128 4.211 4.340 -0.000 0.000 0.235 318 R C 2.154 178.568 176.300 0.190 0.000 1.127 318 R CA 1.256 57.472 56.100 0.193 0.000 0.968 318 R CB -0.493 29.933 30.300 0.211 0.000 0.861 318 R HN 0.429 nan 8.270 nan 0.000 0.440 319 N N 0.480 119.187 118.700 0.012 0.000 2.043 319 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 319 N C 1.485 177.131 175.510 0.227 0.000 1.037 319 N CA 1.393 54.476 53.050 0.054 0.000 0.851 319 N CB -0.118 38.307 38.487 -0.103 0.000 1.027 319 N HN 0.228 nan 8.380 nan 0.000 0.422 320 W N 1.403 122.757 121.300 0.091 0.000 2.358 320 W HA -0.017 4.643 4.660 -0.000 0.000 0.303 320 W C 2.495 179.203 176.519 0.315 0.000 1.208 320 W CA 1.100 58.579 57.345 0.224 0.000 1.274 320 W CB -1.465 28.137 29.460 0.235 0.000 1.138 320 W HN 0.100 nan 8.180 nan 0.000 0.515 321 T N -0.216 114.631 114.554 0.489 0.000 2.746 321 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 321 T C 2.056 176.805 174.700 0.083 0.000 1.039 321 T CA 2.011 64.246 62.100 0.224 0.000 1.142 321 T CB -0.844 67.910 68.868 -0.191 0.000 0.866 321 T HN 0.265 nan 8.240 nan 0.000 0.444 322 G N 1.291 110.196 108.800 0.176 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 1.477 176.453 174.900 0.126 0.000 1.162 322 G CA 1.005 46.259 45.100 0.257 0.000 0.777 322 G HN 0.479 nan 8.290 nan 0.000 0.539 323 K N -0.593 119.854 120.400 0.078 0.000 2.026 323 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 323 K C 2.040 178.425 176.600 -0.358 0.000 1.048 323 K CA 1.326 57.510 56.287 -0.172 0.000 0.929 323 K CB -0.285 32.076 32.500 -0.232 0.000 0.713 323 K HN 0.499 nan 8.250 nan 0.000 0.439 324 W N 0.437 121.782 121.300 0.074 0.000 3.197 324 W HA 0.094 4.754 4.660 -0.000 0.000 0.274 324 W C 1.568 178.087 176.519 -0.001 0.000 1.297 324 W CA -0.609 56.747 57.345 0.018 0.000 1.662 324 W CB 0.132 29.594 29.460 0.004 0.000 1.106 324 W HN 0.148 nan 8.180 nan 0.000 0.663 325 L N 0.897 122.209 121.223 0.148 0.000 2.093 325 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 325 L C 2.253 179.152 176.870 0.049 0.000 1.085 325 L CA 2.070 56.940 54.840 0.051 0.000 0.755 325 L CB -0.791 41.300 42.059 0.053 0.000 0.904 325 L HN 0.066 nan 8.230 nan 0.000 0.435 326 E N -0.414 119.813 120.200 0.046 0.000 2.031 326 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 326 E C -0.560 176.055 176.600 0.025 0.000 0.994 326 E CA 1.438 57.852 56.400 0.024 0.000 0.800 326 E CB -0.740 28.957 29.700 -0.005 0.000 0.752 326 E HN 0.368 nan 8.360 nan 0.000 0.447 327 P HA -0.076 nan 4.420 nan 0.000 0.220 327 P C 0.985 178.348 177.300 0.105 0.000 1.148 327 P CA 1.421 64.555 63.100 0.057 0.000 0.803 327 P CB 0.042 31.801 31.700 0.099 0.000 0.782 328 T N -0.815 113.832 114.554 0.154 0.000 2.857 328 T HA -0.023 4.326 4.350 -0.000 0.000 0.266 328 T C 1.745 176.496 174.700 0.086 0.000 1.048 328 T CA 0.870 63.084 62.100 0.190 0.000 1.139 328 T CB -0.708 68.249 68.868 0.149 0.000 0.874 328 T HN 0.074 nan 8.240 nan 0.000 0.455 329 I N 1.296 121.887 120.570 0.035 0.000 2.252 329 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 329 I C 2.878 179.015 176.117 0.034 0.000 1.102 329 I CA 0.915 62.222 61.300 0.012 0.000 1.385 329 I CB -0.400 37.601 38.000 0.001 0.000 1.064 329 I HN 0.188 nan 8.210 nan 0.000 0.414 330 A N 0.799 123.640 122.820 0.035 0.000 1.908 330 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 330 A C 2.547 180.159 177.584 0.047 0.000 1.181 330 A CA 1.953 54.009 52.037 0.031 0.000 0.627 330 A CB -0.858 18.151 19.000 0.014 0.000 0.818 330 A HN 0.434 nan 8.150 nan 0.000 0.445 331 A N -0.363 122.478 122.820 0.035 0.000 1.877 331 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 331 A C 2.203 179.908 177.584 0.201 0.000 1.186 331 A CA 1.567 53.587 52.037 -0.028 0.000 0.620 331 A CB -0.620 18.200 19.000 -0.301 0.000 0.822 331 A HN 0.477 nan 8.150 nan 0.000 0.443 332 L N -1.100 120.284 121.223 0.267 0.000 2.046 332 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 332 L C 2.828 179.819 176.870 0.202 0.000 1.077 332 L CA 1.666 56.685 54.840 0.298 0.000 0.747 332 L CB -0.469 41.626 42.059 0.061 0.000 0.896 332 L HN 0.484 nan 8.230 nan 0.000 0.432 333 R N 0.342 120.909 120.500 0.112 0.000 2.083 333 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 333 R C 1.819 178.181 176.300 0.104 0.000 1.137 333 R CA 2.268 58.414 56.100 0.077 0.000 0.951 333 R CB -0.272 30.053 30.300 0.043 0.000 0.851 333 R HN 0.324 nan 8.270 nan 0.000 0.434 334 D N -0.082 120.389 120.400 0.117 0.000 2.117 334 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 334 D C 1.572 177.933 176.300 0.102 0.000 0.987 334 D CA 0.982 55.038 54.000 0.093 0.000 0.829 334 D CB -0.427 40.424 40.800 0.086 0.000 0.961 334 D HN 0.209 nan 8.370 nan 0.000 0.460 335 F N 1.089 121.081 119.950 0.071 0.000 2.250 335 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 335 F C 2.096 177.886 175.800 -0.016 0.000 1.077 335 F CA 0.920 58.922 58.000 0.003 0.000 1.348 335 F CB -0.092 39.024 39.000 0.195 0.000 1.040 335 F HN -0.155 nan 8.300 nan 0.000 0.509 336 M N 0.039 119.727 119.600 0.147 0.000 2.267 336 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 336 M C 2.516 178.874 176.300 0.098 0.000 1.063 336 M CA 1.326 56.774 55.300 0.246 0.000 1.090 336 M CB -2.242 30.471 32.600 0.188 0.000 1.392 336 M HN 0.280 nan 8.290 nan 0.000 0.422 337 G N -0.036 108.726 108.800 -0.063 0.000 2.479 337 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 337 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 337 G C 1.512 176.287 174.900 -0.208 0.000 1.115 337 G CA 0.449 45.493 45.100 -0.092 0.000 0.757 337 G HN 0.417 nan 8.290 nan 0.000 0.560 338 L N -0.331 120.582 121.223 -0.517 0.000 2.201 338 L HA 0.225 4.565 4.340 -0.000 0.000 0.212 338 L C 2.327 178.983 176.870 -0.357 0.000 1.105 338 L CA 1.130 55.550 54.840 -0.700 0.000 0.775 338 L CB -0.534 40.672 42.059 -1.423 0.000 0.913 338 L HN 0.242 nan 8.230 nan 0.000 0.440 339 F N -0.358 119.540 119.950 -0.087 0.000 2.269 339 F HA -0.165 4.361 4.527 -0.000 0.000 0.301 339 F C 2.421 178.254 175.800 0.056 0.000 1.082 339 F CA 1.003 59.045 58.000 0.070 0.000 1.360 339 F CB -0.687 38.364 39.000 0.085 0.000 1.041 339 F HN 0.194 nan 8.300 nan 0.000 0.512 340 A N -0.405 122.521 122.820 0.176 0.000 2.119 340 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 340 A C 2.119 179.780 177.584 0.127 0.000 1.153 340 A CA 0.924 53.038 52.037 0.129 0.000 0.692 340 A CB -0.302 18.746 19.000 0.080 0.000 0.799 340 A HN 0.108 nan 8.150 nan 0.000 0.458 341 K N -0.255 120.225 120.400 0.134 0.000 2.305 341 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 341 K C 0.475 177.322 176.600 0.411 0.000 1.047 341 K CA 0.067 56.480 56.287 0.210 0.000 0.976 341 K CB -0.386 32.184 32.500 0.117 0.000 0.765 341 K HN 0.459 nan 8.250 nan 0.000 0.474 342 L N 2.452 123.874 121.223 0.331 0.000 2.473 342 L HA 0.062 4.402 4.340 -0.000 0.000 0.268 342 L C -1.985 175.017 176.870 0.220 0.000 1.215 342 L CA -1.730 53.236 54.840 0.209 0.000 0.823 342 L CB -0.362 41.742 42.059 0.076 0.000 1.099 342 L HN -0.132 nan 8.230 nan 0.000 0.483 343 P HA 0.055 nan 4.420 nan 0.000 0.268 343 P C -0.681 176.706 177.300 0.145 0.000 1.205 343 P CA -0.229 62.997 63.100 0.210 0.000 0.771 343 P CB 0.622 32.483 31.700 0.269 0.000 0.858 344 A N 3.029 125.914 122.820 0.109 0.000 2.555 344 A HA 0.368 4.688 4.320 -0.000 0.000 0.233 344 A C 1.610 179.221 177.584 0.045 0.000 1.060 344 A CA 0.818 52.898 52.037 0.073 0.000 0.759 344 A CB -1.283 17.752 19.000 0.058 0.000 0.995 344 A HN 0.912 nan 8.150 nan 0.000 0.506 345 G N 1.332 110.146 108.800 0.024 0.000 2.184 345 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.264 345 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.264 345 G C 0.961 175.837 174.900 -0.041 0.000 0.975 345 G CA 1.229 46.323 45.100 -0.011 0.000 0.642 345 G HN 1.130 nan 8.290 nan 0.000 0.536 346 T N -0.814 113.731 114.554 -0.014 0.000 2.708 346 T HA 0.237 4.587 4.350 -0.000 0.000 0.266 346 T C 1.169 175.819 174.700 -0.083 0.000 1.037 346 T CA 2.325 64.388 62.100 -0.062 0.000 1.146 346 T CB -0.007 68.896 68.868 0.058 0.000 0.865 346 T HN 0.959 nan 8.240 nan 0.000 0.435 347 T N 0.508 115.045 114.554 -0.029 0.000 2.769 347 T HA 0.488 4.838 4.350 -0.000 0.000 0.306 347 T C -2.362 172.315 174.700 -0.038 0.000 1.400 347 T CA -0.837 61.235 62.100 -0.046 0.000 1.007 347 T CB 1.837 70.685 68.868 -0.034 0.000 1.392 347 T HN 0.297 nan 8.240 nan 0.000 0.500 348 D N 0.231 120.590 120.400 -0.068 0.000 2.566 348 D HA 0.402 5.042 4.640 -0.000 0.000 0.254 348 D C 0.868 177.105 176.300 -0.105 0.000 1.090 348 D CA -0.817 53.143 54.000 -0.067 0.000 1.034 348 D CB 1.033 41.807 40.800 -0.043 0.000 1.434 348 D HN 0.556 nan 8.370 nan 0.000 0.509 349 K N -0.413 119.936 120.400 -0.085 0.000 2.113 349 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 349 K C 1.589 178.151 176.600 -0.064 0.000 1.047 349 K CA 1.701 57.934 56.287 -0.091 0.000 0.928 349 K CB 0.064 32.534 32.500 -0.051 0.000 0.716 349 K HN 0.552 nan 8.250 nan 0.000 0.446 350 E N 0.385 120.562 120.200 -0.038 0.000 2.072 350 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 350 E C 1.677 178.272 176.600 -0.008 0.000 0.985 350 E CA 1.148 57.542 56.400 -0.009 0.000 0.801 350 E CB 0.136 29.832 29.700 -0.006 0.000 0.750 350 E HN 0.361 nan 8.360 nan 0.000 0.452 351 E N 0.335 120.512 120.200 -0.037 0.000 2.051 351 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 351 E C 2.260 178.841 176.600 -0.031 0.000 0.991 351 E CA 1.166 57.544 56.400 -0.035 0.000 0.799 351 E CB -0.112 29.551 29.700 -0.062 0.000 0.748 351 E HN 0.380 nan 8.360 nan 0.000 0.449 352 I N 1.054 121.557 120.570 -0.112 0.000 2.163 352 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 352 I C 2.509 178.630 176.117 0.006 0.000 1.085 352 I CA 1.289 62.500 61.300 -0.147 0.000 1.347 352 I CB -0.462 37.258 38.000 -0.467 0.000 1.044 352 I HN 0.096 nan 8.210 nan 0.000 0.408 353 T N 0.789 115.340 114.554 -0.005 0.000 2.708 353 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 353 T C 2.076 176.885 174.700 0.182 0.000 1.037 353 T CA 1.525 63.656 62.100 0.051 0.000 1.146 353 T CB -0.432 68.492 68.868 0.094 0.000 0.865 353 T HN 0.484 nan 8.240 nan 0.000 0.435 354 A N 1.979 124.912 122.820 0.187 0.000 1.908 354 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 354 A C 2.606 180.320 177.584 0.215 0.000 1.181 354 A CA 2.352 54.521 52.037 0.220 0.000 0.627 354 A CB -0.993 18.074 19.000 0.112 0.000 0.818 354 A HN 0.624 nan 8.150 nan 0.000 0.445 355 S N -0.827 114.980 115.700 0.178 0.000 2.402 355 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 355 S C 1.786 176.585 174.600 0.331 0.000 1.021 355 S CA 1.399 59.722 58.200 0.205 0.000 0.974 355 S CB -0.443 62.855 63.200 0.163 0.000 0.800 355 S HN 0.246 nan 8.310 nan 0.000 0.484 356 L N 0.686 122.095 121.223 0.309 0.000 2.056 356 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 356 L C 2.241 179.156 176.870 0.075 0.000 1.078 356 L CA 1.503 56.430 54.840 0.146 0.000 0.749 356 L CB -1.338 40.648 42.059 -0.121 0.000 0.901 356 L HN 0.349 nan 8.230 nan 0.000 0.433 357 Y N -0.627 119.749 120.300 0.126 0.000 2.274 357 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 357 Y C 2.685 178.667 175.900 0.135 0.000 1.145 357 Y CA 1.053 59.223 58.100 0.117 0.000 1.203 357 Y CB -0.067 38.445 38.460 0.087 0.000 0.984 357 Y HN 0.136 nan 8.280 nan 0.000 0.533 358 R N -0.705 119.965 120.500 0.283 0.000 2.073 358 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 358 R C 2.134 178.565 176.300 0.219 0.000 1.134 358 R CA 1.641 57.869 56.100 0.213 0.000 0.952 358 R CB -0.700 29.694 30.300 0.157 0.000 0.850 358 R HN 0.196 nan 8.270 nan 0.000 0.433 359 V N 0.480 120.530 119.914 0.227 0.000 2.358 359 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 359 V C 2.352 178.611 176.094 0.275 0.000 1.047 359 V CA 1.474 63.909 62.300 0.225 0.000 1.035 359 V CB -0.240 31.722 31.823 0.232 0.000 0.658 359 V HN 0.116 nan 8.190 nan 0.000 0.452 360 V N 0.139 120.206 119.914 0.255 0.000 2.358 360 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 360 V C 2.255 178.602 176.094 0.422 0.000 1.047 360 V CA 2.082 64.586 62.300 0.339 0.000 1.035 360 V CB -0.669 31.292 31.823 0.230 0.000 0.658 360 V HN 0.542 nan 8.190 nan 0.000 0.452 361 D N 0.029 120.629 120.400 0.333 0.000 2.144 361 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 361 D C 1.906 178.356 176.300 0.250 0.000 0.978 361 D CA 1.250 55.413 54.000 0.271 0.000 0.833 361 D CB -0.307 40.625 40.800 0.220 0.000 0.961 361 D HN 0.409 nan 8.370 nan 0.000 0.470 362 D N -0.474 120.091 120.400 0.276 0.000 2.144 362 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 362 D C 1.848 178.377 176.300 0.382 0.000 0.978 362 D CA 0.438 54.603 54.000 0.275 0.000 0.833 362 D CB -0.393 40.571 40.800 0.273 0.000 0.961 362 D HN 0.324 nan 8.370 nan 0.000 0.470 363 W N 1.700 123.173 121.300 0.289 0.000 2.381 363 W HA -0.052 4.607 4.660 -0.000 0.000 0.301 363 W C 2.008 178.744 176.519 0.362 0.000 1.205 363 W CA 0.922 58.500 57.345 0.389 0.000 1.285 363 W CB -0.484 29.107 29.460 0.219 0.000 1.133 363 W HN -0.147 nan 8.180 nan 0.000 0.521 364 I N 0.593 121.211 120.570 0.081 0.000 2.226 364 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 364 I C 2.268 178.316 176.117 -0.116 0.000 1.100 364 I CA 1.874 63.076 61.300 -0.164 0.000 1.374 364 I CB -0.515 37.519 38.000 0.056 0.000 1.057 364 I HN 0.065 nan 8.210 nan 0.000 0.413 365 E N 0.588 120.789 120.200 0.001 0.000 2.046 365 E HA -0.208 4.142 4.350 -0.000 0.000 0.190 365 E C 1.541 178.090 176.600 -0.084 0.000 0.982 365 E CA 1.313 57.701 56.400 -0.019 0.000 0.800 365 E CB 0.001 29.722 29.700 0.034 0.000 0.756 365 E HN 0.419 nan 8.360 nan 0.000 0.449 366 D N -1.336 119.015 120.400 -0.082 0.000 2.289 366 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 366 D C 0.744 176.703 176.300 -0.568 0.000 0.966 366 D CA 1.023 54.831 54.000 -0.322 0.000 0.868 366 D CB 0.243 40.800 40.800 -0.404 0.000 0.943 366 D HN 0.274 nan 8.370 nan 0.000 0.514 367 Y N -0.510 119.693 120.300 -0.162 0.000 3.208 367 Y HA 0.382 4.931 4.550 -0.000 0.000 0.205 367 Y C 2.182 177.844 175.900 -0.397 0.000 0.923 367 Y CA -0.020 57.967 58.100 -0.188 0.000 1.596 367 Y CB -0.747 37.683 38.460 -0.049 0.000 1.478 367 Y HN -0.145 nan 8.280 nan 0.000 0.409 368 A N 1.007 123.522 122.820 -0.508 0.000 1.884 368 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 368 A C 2.298 179.790 177.584 -0.153 0.000 1.197 368 A CA 3.125 54.915 52.037 -0.412 0.000 0.637 368 A CB -1.379 17.155 19.000 -0.776 0.000 0.827 368 A HN 0.545 nan 8.150 nan 0.000 0.450 369 S N -0.604 114.982 115.700 -0.191 0.000 2.419 369 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 369 S C 1.772 176.277 174.600 -0.159 0.000 1.016 369 S CA 1.076 59.202 58.200 -0.125 0.000 0.974 369 S CB -0.417 62.718 63.200 -0.108 0.000 0.786 369 S HN 0.532 nan 8.310 nan 0.000 0.492 370 R N 1.692 122.007 120.500 -0.308 0.000 2.237 370 R HA 0.159 4.499 4.340 -0.000 0.000 0.219 370 R C 1.884 178.036 176.300 -0.246 0.000 1.080 370 R CA 1.145 56.987 56.100 -0.429 0.000 0.995 370 R CB -0.894 28.718 30.300 -1.146 0.000 0.875 370 R HN 0.846 nan 8.270 nan 0.000 0.462 371 I N -2.765 117.738 120.570 -0.113 0.000 4.050 371 I HA 0.252 4.422 4.170 -0.000 0.000 0.327 371 I C -0.962 175.190 176.117 0.060 0.000 1.473 371 I CA -0.276 61.043 61.300 0.032 0.000 1.124 371 I CB 0.448 38.533 38.000 0.143 0.000 1.129 371 I HN -0.219 nan 8.210 nan 0.000 0.428 372 D N 1.571 121.988 120.400 0.028 0.000 2.907 372 D HA -0.263 4.377 4.640 -0.000 0.000 0.226 372 D C -0.225 176.117 176.300 0.071 0.000 1.141 372 D CA 0.805 54.823 54.000 0.029 0.000 0.779 372 D CB -1.651 39.156 40.800 0.012 0.000 1.095 372 D HN 0.523 nan 8.370 nan 0.000 0.430 373 F N 1.729 121.671 119.950 -0.014 0.000 2.472 373 F HA 0.188 4.714 4.527 -0.000 0.000 0.364 373 F C 0.794 176.605 175.800 0.017 0.000 1.090 373 F CA -0.425 57.592 58.000 0.029 0.000 1.188 373 F CB 0.628 39.671 39.000 0.072 0.000 1.105 373 F HN -0.338 nan 8.300 nan 0.000 0.536 374 K N 6.849 126.920 120.400 -0.548 0.000 2.111 374 K HA 0.302 4.622 4.320 -0.000 0.000 0.249 374 K C -0.148 176.244 176.600 -0.346 0.000 1.157 374 K CA -0.059 56.023 56.287 -0.342 0.000 1.048 374 K CB -0.104 32.243 32.500 -0.255 0.000 1.498 374 K HN 0.614 nan 8.250 nan 0.000 0.344 375 A N 2.139 124.936 122.820 -0.038 0.000 2.363 375 A HA 0.124 4.444 4.320 -0.000 0.000 0.270 375 A C -0.094 177.594 177.584 0.174 0.000 1.121 375 A CA -0.439 51.742 52.037 0.240 0.000 0.800 375 A CB 0.317 19.637 19.000 0.533 0.000 1.052 375 A HN 0.502 nan 8.150 nan 0.000 0.493 376 D N 2.323 122.836 120.400 0.187 0.000 2.454 376 D HA 0.156 4.796 4.640 -0.000 0.000 0.225 376 D C 1.427 177.847 176.300 0.201 0.000 1.081 376 D CA -0.461 53.629 54.000 0.150 0.000 0.864 376 D CB 0.708 41.570 40.800 0.103 0.000 1.040 376 D HN 0.671 nan 8.370 nan 0.000 0.517 377 R N 3.233 123.872 120.500 0.231 0.000 2.091 377 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 377 R C 0.998 177.465 176.300 0.277 0.000 1.136 377 R CA 1.683 57.955 56.100 0.286 0.000 0.959 377 R CB -0.420 30.094 30.300 0.357 0.000 0.856 377 R HN 0.325 nan 8.270 nan 0.000 0.437 378 D N 0.516 121.093 120.400 0.295 0.000 2.183 378 D HA -0.178 4.461 4.640 -0.000 0.000 0.203 378 D C 1.784 178.161 176.300 0.130 0.000 0.969 378 D CA 0.812 54.980 54.000 0.280 0.000 0.842 378 D CB -0.295 40.658 40.800 0.255 0.000 0.957 378 D HN 0.474 nan 8.370 nan 0.000 0.484 379 Q N 0.329 120.197 119.800 0.113 0.000 2.119 379 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 379 Q C 2.607 178.640 176.000 0.055 0.000 0.972 379 Q CA 0.752 56.602 55.803 0.078 0.000 0.847 379 Q CB 0.074 28.861 28.738 0.082 0.000 0.903 379 Q HN 0.377 nan 8.270 nan 0.000 0.433 380 I N -0.210 120.401 120.570 0.068 0.000 2.202 380 I HA -0.254 3.915 4.170 -0.000 0.000 0.242 380 I C 2.189 178.273 176.117 -0.054 0.000 1.091 380 I CA 0.853 62.172 61.300 0.032 0.000 1.368 380 I CB -0.226 37.818 38.000 0.073 0.000 1.058 380 I HN 0.038 nan 8.210 nan 0.000 0.410 381 V N 0.723 120.559 119.914 -0.130 0.000 2.343 381 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 381 V C 2.493 178.501 176.094 -0.143 0.000 1.051 381 V CA 1.768 63.911 62.300 -0.262 0.000 1.036 381 V CB -0.588 30.838 31.823 -0.660 0.000 0.654 381 V HN 0.310 nan 8.190 nan 0.000 0.451 382 K N 0.541 120.903 120.400 -0.063 0.000 2.063 382 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 382 K C 2.167 178.755 176.600 -0.019 0.000 1.048 382 K CA 1.633 57.909 56.287 -0.019 0.000 0.928 382 K CB -0.743 31.768 32.500 0.019 0.000 0.713 382 K HN 0.444 nan 8.250 nan 0.000 0.442 383 A N -0.113 122.698 122.820 -0.015 0.000 1.908 383 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 383 A C 2.296 179.868 177.584 -0.019 0.000 1.181 383 A CA 1.883 53.916 52.037 -0.007 0.000 0.627 383 A CB -0.720 18.282 19.000 0.004 0.000 0.818 383 A HN 0.113 nan 8.150 nan 0.000 0.445 384 V N 0.069 119.954 119.914 -0.047 0.000 2.307 384 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 384 V C 2.467 178.534 176.094 -0.044 0.000 1.045 384 V CA 1.742 64.008 62.300 -0.057 0.000 1.024 384 V CB -0.752 30.997 31.823 -0.123 0.000 0.651 384 V HN 0.573 nan 8.190 nan 0.000 0.449 385 L N 0.419 121.606 121.223 -0.059 0.000 2.349 385 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 385 L C 2.591 179.453 176.870 -0.012 0.000 1.130 385 L CA 1.167 55.982 54.840 -0.041 0.000 0.791 385 L CB -0.756 41.275 42.059 -0.045 0.000 0.918 385 L HN 0.385 nan 8.230 nan 0.000 0.444 386 A N 0.261 123.078 122.820 -0.006 0.000 2.070 386 A HA -0.105 4.214 4.320 -0.000 0.000 0.220 386 A C 2.282 179.874 177.584 0.013 0.000 1.159 386 A CA 1.506 53.546 52.037 0.004 0.000 0.656 386 A CB -0.822 18.181 19.000 0.005 0.000 0.800 386 A HN 0.452 nan 8.150 nan 0.000 0.453 387 G N -0.993 107.818 108.800 0.019 0.000 2.813 387 G HA2 0.238 4.198 3.960 -0.000 0.000 0.209 387 G HA3 0.238 4.198 3.960 -0.000 0.000 0.209 387 G C 0.535 175.461 174.900 0.044 0.000 1.150 387 G CA -0.295 44.825 45.100 0.033 0.000 0.785 387 G HN 0.415 nan 8.290 nan 0.000 0.535 388 L N 1.641 122.888 121.223 0.040 0.000 2.530 388 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 388 L C 0.617 177.512 176.870 0.041 0.000 1.141 388 L CA -0.081 54.790 54.840 0.051 0.000 0.905 388 L CB 0.558 42.629 42.059 0.020 0.000 1.202 388 L HN 0.135 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.430 120.400 0.049 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.309 56.287 0.037 0.000 0.838 389 K CB 0.000 32.520 32.500 0.033 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543