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 1bt1_1_B DATA FIRST_RESID 1 DATA SEQUENCE APIQAPEISK cVVPPADLPP GAVVDNccPP VASNIVDYKL PAVTTMKVRP DATA SEQUENCE AAHTMDKDAI AKFAKAVELM KALPADDPRN FYQQALVHcA YCNGGYDQVN DATA SEQUENCE FPDQEIQVHN SWLFFPFHRW YLYFYERILG KLIGDPSFGL PFWNWDNPGG DATA SEQUENCE MVLPDFLNDS TSSLYDSNRN QSHLPPVVVD LGYNGADTDV TDQQRITDNL DATA SEQUENCE ALMYKQMVTN AGTAELFLGK AYRAGDAPSP GAGSIETSPH IPIHRWVGDP DATA SEQUENCE RNTNNEDMGN FYSAGRDIAF YCHHSNVDRM WTIWQQLAXX XXXRDYTDSD DATA SEQUENCE WLNATFLFYD ENGQAVKVRI GDSLDNQKMG YKYAKTPLPW L 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 P HA 0.534 nan 4.420 nan 0.000 0.276 2 P C -0.420 176.857 177.300 -0.039 0.000 1.244 2 P CA -0.195 62.913 63.100 0.012 0.000 0.801 2 P CB 0.514 32.204 31.700 -0.017 0.000 1.006 3 I N -0.804 119.736 120.570 -0.050 0.000 2.428 3 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 3 I C 0.259 176.307 176.117 -0.116 0.000 1.019 3 I CA -0.235 61.011 61.300 -0.090 0.000 1.351 3 I CB 0.482 38.455 38.000 -0.046 0.000 1.412 3 I HN 0.350 nan 8.210 nan 0.000 0.513 4 Q N 5.146 124.892 119.800 -0.090 0.000 2.306 4 Q HA 0.812 5.152 4.340 -0.000 0.000 0.269 4 Q C -0.409 175.518 176.000 -0.121 0.000 1.053 4 Q CA -1.286 54.447 55.803 -0.117 0.000 0.879 4 Q CB 1.256 29.952 28.738 -0.070 0.000 1.344 4 Q HN 0.943 nan 8.270 nan 0.000 0.464 5 A N 2.320 125.053 122.820 -0.145 0.000 2.567 5 A HA 0.224 4.544 4.320 -0.000 0.000 0.240 5 A C -1.868 175.612 177.584 -0.173 0.000 1.053 5 A CA -0.730 51.223 52.037 -0.140 0.000 0.755 5 A CB -0.728 18.185 19.000 -0.146 0.000 0.978 5 A HN 0.606 nan 8.150 nan 0.000 0.507 6 P HA 0.070 nan 4.420 nan 0.000 0.270 6 P C -0.468 176.648 177.300 -0.306 0.000 1.223 6 P CA -0.068 62.768 63.100 -0.441 0.000 0.785 6 P CB 0.547 31.487 31.700 -1.266 0.000 0.923 7 E N 1.432 121.539 120.200 -0.155 0.000 2.003 7 E HA 0.111 4.461 4.350 -0.000 0.000 0.279 7 E C 1.236 177.825 176.600 -0.019 0.000 1.132 7 E CA -0.219 56.140 56.400 -0.069 0.000 0.888 7 E CB -0.308 29.381 29.700 -0.018 0.000 1.056 7 E HN 0.371 nan 8.360 nan 0.000 0.399 8 I N 2.794 123.343 120.570 -0.034 0.000 2.248 8 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 8 I C 1.815 177.987 176.117 0.093 0.000 1.107 8 I CA 1.665 62.999 61.300 0.057 0.000 1.373 8 I CB 0.050 38.064 38.000 0.023 0.000 1.055 8 I HN 0.507 nan 8.210 nan 0.000 0.418 9 S N -0.520 115.211 115.700 0.052 0.000 2.555 9 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 9 S C 1.193 175.821 174.600 0.046 0.000 0.978 9 S CA 0.366 58.593 58.200 0.046 0.000 0.934 9 S CB -0.217 62.999 63.200 0.028 0.000 0.766 9 S HN 0.434 nan 8.310 nan 0.000 0.533 10 K N 0.810 121.247 120.400 0.062 0.000 3.045 10 K HA 0.309 4.629 4.320 -0.000 0.000 0.211 10 K C -0.592 176.063 176.600 0.092 0.000 1.141 10 K CA -0.370 55.952 56.287 0.058 0.000 1.036 10 K CB 0.533 33.061 32.500 0.046 0.000 0.851 10 K HN 0.391 nan 8.250 nan 0.000 0.462 11 c N 1.143 119.797 118.600 0.089 0.000 2.593 11 c HA 0.259 4.829 4.570 -0.000 0.000 0.409 11 c C 0.685 174.737 174.090 -0.063 0.000 1.304 11 c CA -0.529 55.808 56.329 0.013 0.000 2.007 11 c CB -0.151 42.344 42.510 -0.026 0.000 2.614 11 c HN 0.249 nan 8.230 nan 0.000 0.585 12 V N 7.476 127.317 119.914 -0.123 0.000 2.455 12 V HA 0.343 4.463 4.120 -0.000 0.000 0.273 12 V C 0.202 176.234 176.094 -0.103 0.000 1.045 12 V CA 0.032 62.280 62.300 -0.088 0.000 0.976 12 V CB 0.998 32.774 31.823 -0.078 0.000 0.993 12 V HN 0.738 nan 8.190 nan 0.000 0.475 13 V N 7.367 127.242 119.914 -0.065 0.000 2.483 13 V HA 0.464 4.584 4.120 -0.000 0.000 0.297 13 V C -1.616 174.451 176.094 -0.044 0.000 1.027 13 V CA -1.147 61.118 62.300 -0.058 0.000 0.855 13 V CB 1.819 33.618 31.823 -0.041 0.000 0.995 13 V HN 0.845 nan 8.190 nan 0.000 0.424 14 P HA 0.451 nan 4.420 nan 0.000 0.278 14 P C -2.922 174.333 177.300 -0.074 0.000 1.266 14 P CA -2.030 61.033 63.100 -0.061 0.000 0.807 14 P CB 0.400 32.064 31.700 -0.061 0.000 1.094 15 P HA -0.021 nan 4.420 nan 0.000 0.264 15 P C 0.859 178.116 177.300 -0.071 0.000 1.193 15 P CA 0.415 63.457 63.100 -0.097 0.000 0.763 15 P CB 0.135 31.780 31.700 -0.092 0.000 0.810 16 A N 4.246 127.031 122.820 -0.058 0.000 1.971 16 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 16 A C 1.119 178.684 177.584 -0.033 0.000 1.182 16 A CA 1.947 53.962 52.037 -0.036 0.000 0.649 16 A CB -0.756 18.233 19.000 -0.019 0.000 0.818 16 A HN 0.549 nan 8.150 nan 0.000 0.458 17 D N -1.137 119.246 120.400 -0.028 0.000 2.643 17 D HA 0.288 4.928 4.640 -0.000 0.000 0.244 17 D C -0.439 175.835 176.300 -0.043 0.000 1.257 17 D CA -0.350 53.636 54.000 -0.024 0.000 0.831 17 D CB 0.082 40.884 40.800 0.004 0.000 1.043 17 D HN 0.301 nan 8.370 nan 0.000 0.488 18 L N 3.229 124.403 121.223 -0.081 0.000 2.360 18 L HA 0.223 4.563 4.340 -0.000 0.000 0.276 18 L C -1.955 174.808 176.870 -0.178 0.000 1.121 18 L CA -1.098 53.645 54.840 -0.161 0.000 0.845 18 L CB 0.375 42.319 42.059 -0.191 0.000 1.143 18 L HN -0.131 nan 8.230 nan 0.000 0.452 19 P HA 0.187 nan 4.420 nan 0.000 0.272 19 P C -2.746 174.460 177.300 -0.157 0.000 1.223 19 P CA -1.218 61.794 63.100 -0.147 0.000 0.784 19 P CB -0.219 31.424 31.700 -0.094 0.000 0.923 20 P HA 0.116 nan 4.420 nan 0.000 0.276 20 P C 0.485 177.745 177.300 -0.066 0.000 1.243 20 P CA 0.541 63.595 63.100 -0.077 0.000 0.768 20 P CB 0.151 31.821 31.700 -0.050 0.000 0.856 21 G N 1.797 110.557 108.800 -0.066 0.000 2.325 21 G HA2 0.080 4.040 3.960 -0.000 0.000 0.248 21 G HA3 0.080 4.040 3.960 -0.000 0.000 0.248 21 G C 0.011 174.892 174.900 -0.031 0.000 1.108 21 G CA -0.173 44.907 45.100 -0.034 0.000 0.881 21 G HN 0.841 nan 8.290 nan 0.000 0.494 22 A N -0.369 122.386 122.820 -0.108 0.000 2.317 22 A HA 0.858 5.178 4.320 -0.000 0.000 0.327 22 A C 1.583 179.174 177.584 0.012 0.000 1.178 22 A CA 0.187 52.127 52.037 -0.163 0.000 0.817 22 A CB 1.410 19.970 19.000 -0.733 0.000 1.189 22 A HN 1.621 nan 8.150 nan 0.000 0.489 23 V N 1.311 121.355 119.914 0.217 0.000 2.867 23 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 23 V C 0.893 177.067 176.094 0.133 0.000 1.099 23 V CA 1.637 64.037 62.300 0.167 0.000 1.122 23 V CB -2.176 29.760 31.823 0.188 0.000 0.708 23 V HN 1.140 nan 8.190 nan 0.000 0.490 24 V N -1.027 118.985 119.914 0.164 0.000 3.113 24 V HA 0.845 4.965 4.120 -0.000 0.000 0.316 24 V C 0.126 176.231 176.094 0.018 0.000 1.125 24 V CA -0.003 62.362 62.300 0.108 0.000 1.026 24 V CB 1.765 33.698 31.823 0.183 0.000 1.080 24 V HN 0.454 nan 8.190 nan 0.000 0.444 25 D N -0.803 119.602 120.400 0.008 0.000 2.516 25 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 25 D C -0.129 176.157 176.300 -0.023 0.000 1.246 25 D CA -0.082 53.901 54.000 -0.027 0.000 0.808 25 D CB 0.201 40.986 40.800 -0.024 0.000 1.147 25 D HN 0.595 nan 8.370 nan 0.000 0.527 26 N N -0.116 118.583 118.700 -0.001 0.000 2.406 26 N HA 0.205 4.945 4.740 -0.000 0.000 0.283 26 N C -1.113 174.403 175.510 0.011 0.000 1.074 26 N CA -0.546 52.499 53.050 -0.009 0.000 0.916 26 N CB 1.943 40.429 38.487 -0.001 0.000 1.639 26 N HN 0.084 nan 8.380 nan 0.000 0.485 27 c N 1.455 120.041 118.600 -0.024 0.000 3.125 27 c HA 0.370 4.940 4.570 -0.000 0.000 0.284 27 c C 0.454 174.521 174.090 -0.038 0.000 1.386 27 c CA -0.549 55.776 56.329 -0.006 0.000 1.763 27 c CB -1.645 40.857 42.510 -0.013 0.000 2.377 27 c HN 0.652 nan 8.230 nan 0.000 0.620 28 c N 4.257 122.831 118.600 -0.043 0.000 2.593 28 c HA 0.367 4.937 4.570 -0.000 0.000 0.409 28 c C -1.115 173.015 174.090 0.066 0.000 1.304 28 c CA -0.705 55.615 56.329 -0.015 0.000 2.007 28 c CB -0.260 42.241 42.510 -0.015 0.000 2.614 28 c HN 0.498 nan 8.230 nan 0.000 0.585 29 P HA 0.349 nan 4.420 nan 0.000 0.278 29 P C -2.791 174.593 177.300 0.140 0.000 1.266 29 P CA -1.310 61.888 63.100 0.163 0.000 0.807 29 P CB -0.222 31.673 31.700 0.325 0.000 1.094 30 P HA 0.040 nan 4.420 nan 0.000 0.268 30 P C -0.373 177.033 177.300 0.176 0.000 1.205 30 P CA 0.086 63.230 63.100 0.073 0.000 0.771 30 P CB 0.196 31.881 31.700 -0.025 0.000 0.858 31 V N 2.839 122.830 119.914 0.130 0.000 2.529 31 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 31 V C 0.738 176.922 176.094 0.150 0.000 1.028 31 V CA 0.151 62.529 62.300 0.129 0.000 1.074 31 V CB 0.009 31.879 31.823 0.079 0.000 0.958 31 V HN 0.644 nan 8.190 nan 0.000 0.481 32 A N 4.177 127.084 122.820 0.144 0.000 2.309 32 A HA 0.589 4.909 4.320 -0.000 0.000 0.298 32 A C 1.082 178.698 177.584 0.055 0.000 1.165 32 A CA 0.173 52.280 52.037 0.116 0.000 0.821 32 A CB 1.067 20.083 19.000 0.026 0.000 1.102 32 A HN 1.030 nan 8.150 nan 0.000 0.500 33 S N 1.610 117.342 115.700 0.053 0.000 2.427 33 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 33 S C 0.639 175.250 174.600 0.019 0.000 1.047 33 S CA 0.471 58.691 58.200 0.033 0.000 0.953 33 S CB -0.247 62.975 63.200 0.036 0.000 0.824 33 S HN 0.782 nan 8.310 nan 0.000 0.502 34 N N 0.936 119.650 118.700 0.022 0.000 2.444 34 N HA 0.383 5.123 4.740 -0.000 0.000 0.262 34 N C -1.545 173.963 175.510 -0.004 0.000 0.974 34 N CA -0.414 52.644 53.050 0.013 0.000 0.933 34 N CB 0.951 39.452 38.487 0.024 0.000 1.137 34 N HN 0.346 nan 8.380 nan 0.000 0.498 35 I N 4.024 124.583 120.570 -0.019 0.000 2.389 35 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 35 I C 0.418 176.524 176.117 -0.019 0.000 0.999 35 I CA -1.069 60.206 61.300 -0.042 0.000 1.129 35 I CB 1.750 39.709 38.000 -0.069 0.000 1.288 35 I HN 0.252 nan 8.210 nan 0.000 0.444 36 V N 1.986 121.899 119.914 -0.002 0.000 2.837 36 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 36 V C -0.172 175.946 176.094 0.039 0.000 1.059 36 V CA -0.744 61.572 62.300 0.026 0.000 1.004 36 V CB 1.708 33.564 31.823 0.055 0.000 1.045 36 V HN 0.510 nan 8.190 nan 0.000 0.465 37 D N 1.556 121.981 120.400 0.042 0.000 2.277 37 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 37 D C -0.848 175.518 176.300 0.110 0.000 1.134 37 D CA 0.153 54.185 54.000 0.053 0.000 0.863 37 D CB 1.342 42.157 40.800 0.024 0.000 1.143 37 D HN 0.735 nan 8.370 nan 0.000 0.458 38 Y N 3.126 123.427 120.300 0.001 0.000 2.436 38 Y HA 0.031 4.581 4.550 -0.000 0.000 0.336 38 Y C 0.072 176.016 175.900 0.073 0.000 1.049 38 Y CA 0.041 58.173 58.100 0.053 0.000 1.294 38 Y CB 0.415 38.906 38.460 0.051 0.000 1.179 38 Y HN -0.031 nan 8.280 nan 0.000 0.520 39 K N 7.729 127.912 120.400 -0.361 0.000 2.274 39 K HA 0.298 4.618 4.320 -0.000 0.000 0.262 39 K C -0.772 175.551 176.600 -0.462 0.000 0.961 39 K CA -0.723 55.411 56.287 -0.255 0.000 0.833 39 K CB 1.682 34.092 32.500 -0.150 0.000 1.102 39 K HN 0.751 nan 8.250 nan 0.000 0.436 40 L N 5.525 126.638 121.223 -0.185 0.000 2.559 40 L HA 0.021 4.361 4.340 -0.000 0.000 0.274 40 L C -1.148 175.679 176.870 -0.072 0.000 1.205 40 L CA -0.976 53.824 54.840 -0.067 0.000 0.907 40 L CB -0.108 41.980 42.059 0.047 0.000 1.153 40 L HN 0.380 nan 8.230 nan 0.000 0.490 41 P HA 0.128 nan 4.420 nan 0.000 0.274 41 P C -0.884 176.432 177.300 0.027 0.000 1.260 41 P CA -0.636 62.471 63.100 0.011 0.000 0.793 41 P CB 0.694 32.443 31.700 0.081 0.000 1.048 42 A N 0.774 123.605 122.820 0.019 0.000 2.366 42 A HA 0.284 4.604 4.320 -0.000 0.000 0.272 42 A C 0.215 177.812 177.584 0.022 0.000 1.135 42 A CA -0.575 51.469 52.037 0.012 0.000 0.804 42 A CB -0.203 18.801 19.000 0.006 0.000 1.064 42 A HN 0.340 nan 8.150 nan 0.000 0.499 43 V N 4.339 124.261 119.914 0.014 0.000 2.381 43 V HA 0.074 4.194 4.120 -0.000 0.000 0.257 43 V C 1.523 177.619 176.094 0.003 0.000 1.057 43 V CA 1.051 63.358 62.300 0.012 0.000 1.013 43 V CB -0.221 31.599 31.823 -0.005 0.000 1.069 43 V HN 1.146 nan 8.190 nan 0.000 0.484 44 T N 0.975 115.534 114.554 0.009 0.000 3.021 44 T HA 0.057 4.407 4.350 -0.000 0.000 0.245 44 T C 0.767 175.467 174.700 0.000 0.000 1.028 44 T CA 0.233 62.335 62.100 0.004 0.000 1.139 44 T CB 0.212 69.085 68.868 0.009 0.000 0.884 44 T HN 0.522 nan 8.240 nan 0.000 0.457 45 T N 2.694 117.250 114.554 0.003 0.000 2.840 45 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 45 T C -0.889 173.807 174.700 -0.005 0.000 0.991 45 T CA -0.587 61.512 62.100 -0.002 0.000 0.964 45 T CB 1.629 70.499 68.868 0.003 0.000 0.954 45 T HN 0.222 nan 8.240 nan 0.000 0.438 46 M N 4.706 124.296 119.600 -0.016 0.000 2.264 46 M HA 0.270 4.750 4.480 -0.000 0.000 0.340 46 M C -0.081 176.202 176.300 -0.029 0.000 1.420 46 M CA -0.189 55.096 55.300 -0.024 0.000 1.254 46 M CB -0.430 32.147 32.600 -0.040 0.000 1.575 46 M HN 0.319 nan 8.290 nan 0.000 0.452 47 K N 3.138 123.525 120.400 -0.021 0.000 2.436 47 K HA 0.284 4.604 4.320 -0.000 0.000 0.275 47 K C -0.897 175.655 176.600 -0.079 0.000 0.999 47 K CA -0.215 56.038 56.287 -0.057 0.000 0.980 47 K CB 0.491 32.946 32.500 -0.075 0.000 0.919 47 K HN 0.473 nan 8.250 nan 0.000 0.484 48 V N 4.178 124.023 119.914 -0.115 0.000 2.376 48 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 48 V C -0.082 175.924 176.094 -0.146 0.000 1.015 48 V CA -0.872 61.363 62.300 -0.110 0.000 0.834 48 V CB 1.211 32.995 31.823 -0.066 0.000 1.001 48 V HN 0.670 nan 8.190 nan 0.000 0.428 49 R N 6.515 126.922 120.500 -0.154 0.000 2.296 49 R HA 0.303 4.643 4.340 -0.000 0.000 0.323 49 R C -2.452 173.963 176.300 0.192 0.000 1.067 49 R CA -1.321 54.741 56.100 -0.062 0.000 0.946 49 R CB 0.940 31.211 30.300 -0.047 0.000 0.991 49 R HN 0.458 nan 8.270 nan 0.000 0.448 50 P HA 0.124 nan 4.420 nan 0.000 0.279 50 P C -0.857 176.153 177.300 -0.483 0.000 1.252 50 P CA -0.496 62.546 63.100 -0.096 0.000 0.811 50 P CB 1.172 32.766 31.700 -0.177 0.000 1.035 51 A N 2.120 124.503 122.820 -0.728 0.000 2.450 51 A HA 0.417 4.737 4.320 -0.000 0.000 0.255 51 A C 1.671 178.951 177.584 -0.508 0.000 1.096 51 A CA 0.206 51.536 52.037 -1.178 0.000 0.778 51 A CB -0.334 18.283 19.000 -0.638 0.000 1.031 51 A HN 0.609 nan 8.150 nan 0.000 0.494 52 A N 2.189 124.851 122.820 -0.263 0.000 1.859 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 52 A C 1.706 179.408 177.584 0.196 0.000 1.198 52 A CA 2.236 54.346 52.037 0.123 0.000 0.629 52 A CB -1.505 17.683 19.000 0.313 0.000 0.830 52 A HN 1.322 nan 8.150 nan 0.000 0.446 53 H N -0.973 118.157 119.070 0.101 0.000 2.568 53 H HA 0.070 4.626 4.556 -0.000 0.000 0.281 53 H C 1.081 176.449 175.328 0.067 0.000 1.028 53 H CA 1.422 57.536 56.048 0.109 0.000 1.199 53 H CB -0.580 29.239 29.762 0.096 0.000 1.352 53 H HN 0.457 nan 8.280 nan 0.000 0.605 54 T N -2.940 111.417 114.554 -0.328 0.000 3.145 54 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 54 T C 0.321 174.930 174.700 -0.150 0.000 1.003 54 T CA -0.621 61.325 62.100 -0.258 0.000 0.901 54 T CB -0.115 68.537 68.868 -0.361 0.000 1.112 54 T HN 0.154 nan 8.240 nan 0.000 0.535 55 M N 3.780 123.304 119.600 -0.126 0.000 2.238 55 M HA 0.320 4.800 4.480 -0.000 0.000 0.347 55 M C 0.198 176.437 176.300 -0.103 0.000 1.173 55 M CA -0.559 54.654 55.300 -0.144 0.000 1.147 55 M CB 0.491 32.946 32.600 -0.242 0.000 1.547 55 M HN 0.313 nan 8.290 nan 0.000 0.455 56 D N 2.570 122.918 120.400 -0.088 0.000 2.411 56 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 56 D C 0.477 176.738 176.300 -0.064 0.000 1.201 56 D CA -0.471 53.495 54.000 -0.056 0.000 0.996 56 D CB 0.674 41.450 40.800 -0.041 0.000 1.101 56 D HN 0.255 nan 8.370 nan 0.000 0.504 57 K N -0.195 120.183 120.400 -0.037 0.000 2.097 57 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 57 K C 1.220 177.801 176.600 -0.031 0.000 1.049 57 K CA 0.961 57.230 56.287 -0.031 0.000 0.933 57 K CB -0.386 32.108 32.500 -0.010 0.000 0.717 57 K HN 0.465 nan 8.250 nan 0.000 0.442 58 D N 0.430 120.815 120.400 -0.024 0.000 2.182 58 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 58 D C 1.675 177.970 176.300 -0.008 0.000 0.986 58 D CA 1.279 55.270 54.000 -0.014 0.000 0.847 58 D CB 0.077 40.870 40.800 -0.010 0.000 0.942 58 D HN 0.179 nan 8.370 nan 0.000 0.467 59 A N 0.539 123.342 122.820 -0.028 0.000 1.874 59 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 59 A C 2.362 179.940 177.584 -0.010 0.000 1.189 59 A CA 0.426 52.453 52.037 -0.017 0.000 0.615 59 A CB -0.551 18.407 19.000 -0.071 0.000 0.830 59 A HN 0.136 nan 8.150 nan 0.000 0.443 60 I N 0.110 120.611 120.570 -0.114 0.000 2.194 60 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 60 I C 2.918 179.029 176.117 -0.010 0.000 1.093 60 I CA 1.284 62.472 61.300 -0.186 0.000 1.355 60 I CB -0.378 37.456 38.000 -0.277 0.000 1.046 60 I HN 0.376 nan 8.210 nan 0.000 0.413 61 A N 0.311 123.130 122.820 -0.002 0.000 1.969 61 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 61 A C 2.357 179.960 177.584 0.032 0.000 1.169 61 A CA 1.577 53.621 52.037 0.012 0.000 0.635 61 A CB -0.393 18.607 19.000 0.001 0.000 0.810 61 A HN 0.322 nan 8.150 nan 0.000 0.445 62 K N -1.646 118.791 120.400 0.062 0.000 2.062 62 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 62 K C 1.763 178.430 176.600 0.112 0.000 1.051 62 K CA 1.156 57.480 56.287 0.061 0.000 0.941 62 K CB -0.266 32.291 32.500 0.095 0.000 0.719 62 K HN 0.384 nan 8.250 nan 0.000 0.440 63 F N 1.529 121.507 119.950 0.047 0.000 2.102 63 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 63 F C 1.969 177.797 175.800 0.046 0.000 1.105 63 F CA 1.272 59.348 58.000 0.127 0.000 1.239 63 F CB -0.945 38.153 39.000 0.162 0.000 0.991 63 F HN 0.045 nan 8.300 nan 0.000 0.474 64 A N 0.071 122.908 122.820 0.029 0.000 1.933 64 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 64 A C 2.202 179.737 177.584 -0.082 0.000 1.175 64 A CA 1.943 53.914 52.037 -0.110 0.000 0.628 64 A CB -0.742 18.225 19.000 -0.054 0.000 0.814 64 A HN 0.334 nan 8.150 nan 0.000 0.444 65 K N 0.402 120.774 120.400 -0.047 0.000 2.002 65 K HA -0.010 4.310 4.320 -0.000 0.000 0.209 65 K C 2.031 178.577 176.600 -0.091 0.000 1.048 65 K CA 1.824 58.072 56.287 -0.065 0.000 0.930 65 K CB -0.780 31.686 32.500 -0.058 0.000 0.714 65 K HN 0.304 nan 8.250 nan 0.000 0.438 66 A N 0.258 123.009 122.820 -0.115 0.000 1.873 66 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 66 A C 2.407 179.930 177.584 -0.101 0.000 1.193 66 A CA 2.273 54.215 52.037 -0.159 0.000 0.629 66 A CB -1.087 17.735 19.000 -0.297 0.000 0.826 66 A HN 0.148 nan 8.150 nan 0.000 0.447 67 V N 0.202 120.075 119.914 -0.069 0.000 2.407 67 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 67 V C 2.565 178.571 176.094 -0.146 0.000 1.055 67 V CA 2.372 64.620 62.300 -0.088 0.000 1.049 67 V CB -0.735 30.994 31.823 -0.157 0.000 0.662 67 V HN 0.814 nan 8.190 nan 0.000 0.455 68 E N -0.243 119.877 120.200 -0.134 0.000 2.077 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 68 E C 2.133 178.682 176.600 -0.085 0.000 0.989 68 E CA 1.167 57.497 56.400 -0.117 0.000 0.800 68 E CB -0.039 29.608 29.700 -0.088 0.000 0.746 68 E HN 0.380 nan 8.360 nan 0.000 0.452 69 L N 0.748 121.924 121.223 -0.079 0.000 2.156 69 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 69 L C 2.375 179.215 176.870 -0.049 0.000 1.095 69 L CA 1.443 56.246 54.840 -0.061 0.000 0.770 69 L CB -0.813 41.204 42.059 -0.071 0.000 0.914 69 L HN 0.358 nan 8.230 nan 0.000 0.439 70 M N -1.130 118.434 119.600 -0.059 0.000 2.200 70 M HA -0.205 4.275 4.480 -0.000 0.000 0.265 70 M C 1.984 178.303 176.300 0.031 0.000 1.066 70 M CA 1.509 56.789 55.300 -0.032 0.000 1.127 70 M CB 0.025 32.593 32.600 -0.053 0.000 1.379 70 M HN 0.084 nan 8.290 nan 0.000 0.420 71 K N -0.255 120.136 120.400 -0.014 0.000 2.296 71 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 71 K C 1.496 178.131 176.600 0.057 0.000 1.048 71 K CA 0.930 57.224 56.287 0.012 0.000 0.966 71 K CB 0.052 32.458 32.500 -0.157 0.000 0.754 71 K HN 0.353 nan 8.250 nan 0.000 0.466 72 A N 0.864 123.694 122.820 0.016 0.000 2.275 72 A HA 0.156 4.476 4.320 -0.000 0.000 0.212 72 A C 0.714 178.313 177.584 0.025 0.000 1.201 72 A CA -0.089 51.959 52.037 0.019 0.000 0.843 72 A CB -0.061 18.937 19.000 -0.004 0.000 0.873 72 A HN 0.075 nan 8.150 nan 0.000 0.492 73 L N 0.502 121.743 121.223 0.031 0.000 2.464 73 L HA 0.230 4.570 4.340 -0.000 0.000 0.264 73 L C -2.150 174.746 176.870 0.043 0.000 1.199 73 L CA -1.912 52.943 54.840 0.025 0.000 0.818 73 L CB 0.292 42.362 42.059 0.018 0.000 1.102 73 L HN 0.045 nan 8.230 nan 0.000 0.473 74 P HA 0.005 nan 4.420 nan 0.000 0.269 74 P C -0.240 177.089 177.300 0.048 0.000 1.215 74 P CA -0.078 63.043 63.100 0.034 0.000 0.780 74 P CB 0.757 32.468 31.700 0.019 0.000 0.898 75 A N 2.139 124.994 122.820 0.058 0.000 2.121 75 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 75 A C 1.344 178.957 177.584 0.048 0.000 1.154 75 A CA 1.359 53.441 52.037 0.074 0.000 0.679 75 A CB -0.743 18.302 19.000 0.074 0.000 0.795 75 A HN 0.495 nan 8.150 nan 0.000 0.458 76 D N 0.086 120.500 120.400 0.023 0.000 2.340 76 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 76 D C -0.193 176.088 176.300 -0.031 0.000 1.039 76 D CA 0.147 54.149 54.000 0.003 0.000 0.866 76 D CB 0.061 40.863 40.800 0.003 0.000 0.913 76 D HN 0.351 nan 8.370 nan 0.000 0.523 77 D N 1.764 122.149 120.400 -0.024 0.000 2.317 77 D HA 0.031 4.671 4.640 -0.000 0.000 0.252 77 D C -1.360 174.881 176.300 -0.098 0.000 1.174 77 D CA -1.755 52.208 54.000 -0.062 0.000 0.866 77 D CB 2.305 43.089 40.800 -0.026 0.000 1.127 77 D HN -0.035 nan 8.370 nan 0.000 0.467 78 P HA -0.090 nan 4.420 nan 0.000 0.228 78 P C 0.781 178.027 177.300 -0.090 0.000 1.151 78 P CA 0.670 63.596 63.100 -0.291 0.000 0.770 78 P CB 0.386 31.500 31.700 -0.977 0.000 0.786 79 R N -0.666 119.797 120.500 -0.061 0.000 2.300 79 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 79 R C 1.022 177.316 176.300 -0.010 0.000 0.920 79 R CA -0.297 55.795 56.100 -0.013 0.000 1.046 79 R CB -0.542 29.746 30.300 -0.020 0.000 0.984 79 R HN 0.228 nan 8.270 nan 0.000 0.493 80 N N 0.535 119.248 118.700 0.022 0.000 2.345 80 N HA -0.176 4.564 4.740 -0.000 0.000 0.243 80 N C 0.796 176.366 175.510 0.100 0.000 1.246 80 N CA -0.066 53.028 53.050 0.074 0.000 0.863 80 N CB 0.388 38.941 38.487 0.110 0.000 1.096 80 N HN -0.040 nan 8.380 nan 0.000 0.446 81 F N 3.324 123.234 119.950 -0.067 0.000 2.063 81 F HA -0.284 4.243 4.527 0.000 0.000 0.298 81 F C 1.114 176.809 175.800 -0.174 0.000 1.109 81 F CA 1.750 59.649 58.000 -0.169 0.000 1.212 81 F CB -0.438 38.360 39.000 -0.337 0.000 0.973 81 F HN 0.657 nan 8.300 nan 0.000 0.480 82 Y N 0.231 120.697 120.300 0.277 0.000 2.242 82 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 82 Y C 2.627 178.588 175.900 0.103 0.000 1.137 82 Y CA 1.505 59.703 58.100 0.163 0.000 1.181 82 Y CB -0.915 37.674 38.460 0.215 0.000 0.989 82 Y HN 0.144 nan 8.280 nan 0.000 0.527 83 Q N -0.004 119.924 119.800 0.214 0.000 2.084 83 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 83 Q C 2.066 178.180 176.000 0.191 0.000 0.978 83 Q CA 1.165 57.070 55.803 0.169 0.000 0.844 83 Q CB -0.323 28.480 28.738 0.110 0.000 0.898 83 Q HN 0.528 nan 8.270 nan 0.000 0.426 84 Q N -0.196 119.707 119.800 0.172 0.000 2.234 84 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 84 Q C 1.859 178.067 176.000 0.348 0.000 0.980 84 Q CA 1.310 57.300 55.803 0.312 0.000 0.869 84 Q CB -0.275 28.654 28.738 0.317 0.000 0.912 84 Q HN 0.360 nan 8.270 nan 0.000 0.436 85 A N 0.304 123.201 122.820 0.128 0.000 2.014 85 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 85 A C 2.109 179.806 177.584 0.189 0.000 1.163 85 A CA 0.532 52.623 52.037 0.090 0.000 0.652 85 A CB -0.389 18.589 19.000 -0.036 0.000 0.808 85 A HN 0.301 nan 8.150 nan 0.000 0.449 86 L N -0.549 120.800 121.223 0.211 0.000 2.291 86 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 86 L C 2.302 179.296 176.870 0.206 0.000 1.120 86 L CA 0.360 55.318 54.840 0.196 0.000 0.799 86 L CB -0.402 41.758 42.059 0.168 0.000 0.925 86 L HN 0.216 nan 8.230 nan 0.000 0.446 87 V N -0.557 119.521 119.914 0.272 0.000 2.295 87 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 87 V C 2.510 178.757 176.094 0.256 0.000 1.049 87 V CA 1.906 64.383 62.300 0.294 0.000 1.024 87 V CB -0.741 31.281 31.823 0.331 0.000 0.648 87 V HN 0.550 nan 8.190 nan 0.000 0.447 88 H N -0.958 118.164 119.070 0.086 0.000 2.389 88 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 88 H C 2.474 177.908 175.328 0.176 0.000 1.081 88 H CA 2.060 58.181 56.048 0.122 0.000 1.345 88 H CB -0.008 29.852 29.762 0.163 0.000 1.393 88 H HN 0.554 nan 8.280 nan 0.000 0.520 89 c N 1.007 119.732 118.600 0.208 0.000 2.425 89 c HA 0.023 4.593 4.570 -0.000 0.000 0.277 89 c C 3.100 177.215 174.090 0.041 0.000 1.280 89 c CA 1.213 57.640 56.329 0.163 0.000 1.744 89 c CB -1.358 41.283 42.510 0.220 0.000 1.989 89 c HN 0.652 nan 8.230 nan 0.000 0.491 90 A N -1.295 121.518 122.820 -0.011 0.000 1.898 90 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 90 A C 1.796 179.249 177.584 -0.218 0.000 1.181 90 A CA 1.485 53.373 52.037 -0.248 0.000 0.620 90 A CB -0.945 17.831 19.000 -0.373 0.000 0.819 90 A HN 0.744 nan 8.150 nan 0.000 0.442 91 Y N -1.934 118.328 120.300 -0.063 0.000 2.490 91 Y HA 0.034 4.584 4.550 -0.000 0.000 0.281 91 Y C 1.853 177.597 175.900 -0.260 0.000 1.174 91 Y CA 0.398 58.385 58.100 -0.189 0.000 1.295 91 Y CB 0.155 38.231 38.460 -0.640 0.000 1.062 91 Y HN 0.405 nan 8.280 nan 0.000 0.522 92 C N -1.463 117.824 119.300 -0.021 0.000 3.449 92 C HA 0.179 4.639 4.460 -0.000 0.000 0.404 92 C C 1.206 176.275 174.990 0.132 0.000 1.383 92 C CA -0.196 58.879 59.018 0.094 0.000 1.936 92 C CB -0.079 27.661 27.740 0.001 0.000 2.738 92 C HN 0.403 nan 8.230 nan 0.000 0.663 93 N N 1.001 119.745 118.700 0.073 0.000 2.401 93 N HA 0.210 4.950 4.740 -0.000 0.000 0.264 93 N C 0.787 176.300 175.510 0.004 0.000 1.238 93 N CA 0.699 53.790 53.050 0.068 0.000 0.889 93 N CB 0.755 39.300 38.487 0.098 0.000 1.196 93 N HN 0.558 nan 8.380 nan 0.000 0.511 94 G N 0.833 109.632 108.800 -0.001 0.000 2.298 94 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.287 94 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.287 94 G C 0.917 175.751 174.900 -0.110 0.000 1.075 94 G CA 0.212 45.298 45.100 -0.023 0.000 0.960 94 G HN 0.461 nan 8.290 nan 0.000 0.502 95 G N -1.519 107.134 108.800 -0.246 0.000 2.880 95 G HA2 0.409 4.369 3.960 -0.000 0.000 0.209 95 G HA3 0.409 4.369 3.960 -0.000 0.000 0.209 95 G C 0.324 174.854 174.900 -0.617 0.000 1.157 95 G CA 0.548 45.368 45.100 -0.466 0.000 0.779 95 G HN 0.546 nan 8.290 nan 0.000 0.539 96 Y N -0.438 119.791 120.300 -0.119 0.000 2.576 96 Y HA 0.529 5.079 4.550 -0.000 0.000 0.346 96 Y C -0.724 175.150 175.900 -0.044 0.000 1.018 96 Y CA -1.690 56.344 58.100 -0.111 0.000 1.050 96 Y CB 1.780 40.121 38.460 -0.197 0.000 1.280 96 Y HN -0.146 nan 8.280 nan 0.000 0.474 97 D N 0.537 121.045 120.400 0.179 0.000 2.340 97 D HA 0.264 4.904 4.640 -0.000 0.000 0.240 97 D C -0.841 175.528 176.300 0.115 0.000 1.001 97 D CA -0.684 53.389 54.000 0.121 0.000 0.888 97 D CB 1.752 42.608 40.800 0.093 0.000 1.310 97 D HN 0.496 nan 8.370 nan 0.000 0.474 98 Q N 0.413 120.285 119.800 0.121 0.000 2.432 98 Q HA 0.081 4.421 4.340 -0.000 0.000 0.264 98 Q C 1.330 177.423 176.000 0.154 0.000 1.035 98 Q CA -0.392 55.484 55.803 0.121 0.000 0.908 98 Q CB 1.211 30.009 28.738 0.100 0.000 1.280 98 Q HN 0.219 nan 8.270 nan 0.000 0.455 99 V N 2.010 121.996 119.914 0.119 0.000 2.317 99 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 99 V C 1.308 177.441 176.094 0.064 0.000 1.065 99 V CA 2.075 64.421 62.300 0.077 0.000 1.049 99 V CB -0.338 31.508 31.823 0.039 0.000 0.651 99 V HN 0.737 nan 8.190 nan 0.000 0.450 100 N N -1.581 117.191 118.700 0.119 0.000 2.250 100 N HA 0.116 4.856 4.740 -0.000 0.000 0.190 100 N C -0.144 175.106 175.510 -0.434 0.000 1.116 100 N CA 0.225 53.121 53.050 -0.256 0.000 0.881 100 N CB 0.663 38.821 38.487 -0.548 0.000 1.006 100 N HN 0.453 nan 8.380 nan 0.000 0.491 101 F N 1.957 121.895 119.950 -0.020 0.000 2.310 101 F HA 0.407 4.934 4.527 -0.000 0.000 0.365 101 F C -1.554 174.243 175.800 -0.005 0.000 1.080 101 F CA -2.628 55.362 58.000 -0.015 0.000 1.187 101 F CB 1.213 40.199 39.000 -0.024 0.000 1.465 101 F HN -0.147 nan 8.300 nan 0.000 0.496 102 P HA -0.116 nan 4.420 nan 0.000 0.228 102 P C 0.351 177.699 177.300 0.080 0.000 1.151 102 P CA 1.126 64.272 63.100 0.078 0.000 0.770 102 P CB 0.426 32.146 31.700 0.033 0.000 0.786 103 D N -1.143 119.314 120.400 0.095 0.000 2.340 103 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 103 D C 0.587 176.938 176.300 0.085 0.000 1.039 103 D CA 0.813 54.859 54.000 0.077 0.000 0.866 103 D CB 0.021 40.861 40.800 0.068 0.000 0.913 103 D HN 0.146 nan 8.370 nan 0.000 0.523 104 Q N 0.871 120.737 119.800 0.111 0.000 2.330 104 Q HA 0.216 4.555 4.340 -0.000 0.000 0.269 104 Q C -0.045 176.013 176.000 0.096 0.000 1.022 104 Q CA -0.393 55.463 55.803 0.088 0.000 0.796 104 Q CB 2.097 30.862 28.738 0.045 0.000 1.271 104 Q HN 0.387 nan 8.270 nan 0.000 0.450 105 E N 2.222 122.482 120.200 0.100 0.000 2.342 105 E HA 0.414 4.764 4.350 -0.000 0.000 0.257 105 E C -0.499 176.200 176.600 0.166 0.000 1.150 105 E CA -0.583 55.886 56.400 0.115 0.000 0.926 105 E CB 0.973 30.729 29.700 0.092 0.000 1.074 105 E HN 0.447 nan 8.360 nan 0.000 0.449 106 I N 1.844 122.523 120.570 0.180 0.000 2.301 106 I HA 0.074 4.244 4.170 -0.000 0.000 0.292 106 I C -0.367 175.875 176.117 0.209 0.000 1.046 106 I CA -0.418 61.028 61.300 0.244 0.000 1.282 106 I CB 0.954 39.090 38.000 0.227 0.000 1.409 106 I HN 0.484 nan 8.210 nan 0.000 0.484 107 Q N 5.979 125.898 119.800 0.197 0.000 2.363 107 Q HA 0.270 4.610 4.340 -0.000 0.000 0.265 107 Q C -0.194 175.736 176.000 -0.116 0.000 1.032 107 Q CA -0.297 55.527 55.803 0.036 0.000 0.746 107 Q CB 1.866 30.610 28.738 0.010 0.000 1.237 107 Q HN 0.541 nan 8.270 nan 0.000 0.475 108 V N 3.296 123.121 119.914 -0.148 0.000 2.548 108 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 108 V C 0.313 176.253 176.094 -0.257 0.000 1.055 108 V CA 1.356 63.494 62.300 -0.269 0.000 1.065 108 V CB -0.553 30.807 31.823 -0.771 0.000 0.681 108 V HN 0.771 nan 8.190 nan 0.000 0.462 109 H N -0.076 118.993 119.070 -0.003 0.000 2.581 109 H HA 0.301 4.857 4.556 -0.000 0.000 0.369 109 H C 0.845 176.150 175.328 -0.039 0.000 1.351 109 H CA -0.167 55.927 56.048 0.077 0.000 1.434 109 H CB 0.003 29.798 29.762 0.055 0.000 1.558 109 H HN 0.140 nan 8.280 nan 0.000 0.608 110 N N 0.369 119.097 118.700 0.047 0.000 2.714 110 N HA -0.206 4.534 4.740 -0.000 0.000 0.252 110 N C -0.977 174.468 175.510 -0.108 0.000 1.014 110 N CA 1.234 54.244 53.050 -0.066 0.000 0.735 110 N CB -1.019 37.451 38.487 -0.029 0.000 0.924 110 N HN 0.704 nan 8.380 nan 0.000 0.540 111 S N -1.886 113.781 115.700 -0.056 0.000 2.663 111 S HA 0.379 4.849 4.470 -0.000 0.000 0.264 111 S C 0.285 175.030 174.600 0.242 0.000 1.112 111 S CA -0.482 57.705 58.200 -0.022 0.000 0.823 111 S CB 0.101 63.196 63.200 -0.176 0.000 1.111 111 S HN 0.273 nan 8.310 nan 0.000 0.476 112 W N 0.532 121.917 121.300 0.141 0.000 2.961 112 W HA 0.370 5.030 4.660 -0.000 0.000 0.240 112 W C 0.664 177.471 176.519 0.480 0.000 1.305 112 W CA -0.061 57.447 57.345 0.271 0.000 1.465 112 W CB -1.518 28.026 29.460 0.140 0.000 1.135 112 W HN 0.421 nan 8.180 nan 0.000 0.688 113 L N 0.200 121.905 121.223 0.803 0.000 2.478 113 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 113 L C 2.232 179.385 176.870 0.472 0.000 1.140 113 L CA 0.565 55.788 54.840 0.637 0.000 0.842 113 L CB -1.517 40.882 42.059 0.565 0.000 0.953 113 L HN -0.038 nan 8.230 nan 0.000 0.452 114 F N 0.239 120.314 119.950 0.209 0.000 2.005 114 F HA -0.345 4.182 4.527 -0.000 0.000 0.297 114 F C 2.286 178.154 175.800 0.114 0.000 1.175 114 F CA 1.930 59.957 58.000 0.045 0.000 1.192 114 F CB -0.763 38.093 39.000 -0.239 0.000 0.953 114 F HN 0.039 nan 8.300 nan 0.000 0.504 115 F N 0.930 120.769 119.950 -0.184 0.000 2.091 115 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 115 F C -0.246 175.502 175.800 -0.085 0.000 1.103 115 F CA 2.213 59.993 58.000 -0.367 0.000 1.228 115 F CB -2.458 36.080 39.000 -0.770 0.000 0.984 115 F HN 0.109 nan 8.300 nan 0.000 0.477 116 P HA -0.216 nan 4.420 nan 0.000 0.217 116 P C 1.823 179.286 177.300 0.272 0.000 1.150 116 P CA 1.416 64.739 63.100 0.371 0.000 0.832 116 P CB -0.388 31.548 31.700 0.392 0.000 0.787 117 F N 1.586 121.511 119.950 -0.042 0.000 2.026 117 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 117 F C 2.350 177.977 175.800 -0.289 0.000 1.133 117 F CA 1.935 59.573 58.000 -0.603 0.000 1.188 117 F CB -1.343 37.167 39.000 -0.817 0.000 0.968 117 F HN -0.077 nan 8.300 nan 0.000 0.476 118 H N -0.440 118.398 119.070 -0.386 0.000 2.387 118 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 118 H C 2.337 177.588 175.328 -0.128 0.000 1.099 118 H CA 1.945 57.833 56.048 -0.266 0.000 1.315 118 H CB -0.471 29.137 29.762 -0.258 0.000 1.380 118 H HN 0.280 nan 8.280 nan 0.000 0.513 119 R N 0.098 120.638 120.500 0.066 0.000 2.080 119 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 119 R C 1.737 178.002 176.300 -0.059 0.000 1.137 119 R CA 1.920 58.067 56.100 0.079 0.000 0.943 119 R CB -0.564 29.837 30.300 0.169 0.000 0.846 119 R HN 0.418 nan 8.270 nan 0.000 0.431 120 W N -0.471 120.722 121.300 -0.178 0.000 2.358 120 W HA -0.226 4.434 4.660 -0.000 0.000 0.303 120 W C 2.223 178.448 176.519 -0.490 0.000 1.208 120 W CA 0.778 57.912 57.345 -0.352 0.000 1.274 120 W CB -0.423 28.855 29.460 -0.303 0.000 1.138 120 W HN 0.223 nan 8.180 nan 0.000 0.515 121 Y N 0.647 120.625 120.300 -0.536 0.000 2.165 121 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 121 Y C 1.981 177.859 175.900 -0.037 0.000 1.155 121 Y CA 1.571 59.384 58.100 -0.479 0.000 1.164 121 Y CB -0.877 37.240 38.460 -0.571 0.000 0.978 121 Y HN -0.115 nan 8.280 nan 0.000 0.513 122 L N -1.247 119.952 121.223 -0.040 0.000 2.395 122 L HA -0.170 4.170 4.340 -0.000 0.000 0.218 122 L C 2.188 179.043 176.870 -0.025 0.000 1.130 122 L CA 0.974 55.797 54.840 -0.029 0.000 0.826 122 L CB -0.844 41.202 42.059 -0.023 0.000 0.941 122 L HN 0.255 nan 8.230 nan 0.000 0.451 123 Y N 0.578 120.756 120.300 -0.202 0.000 2.200 123 Y HA -0.228 4.322 4.550 0.000 0.000 0.290 123 Y C 2.130 177.874 175.900 -0.260 0.000 1.137 123 Y CA 1.606 59.521 58.100 -0.308 0.000 1.163 123 Y CB -0.167 38.036 38.460 -0.428 0.000 0.988 123 Y HN -0.033 nan 8.280 nan 0.000 0.518 124 F N -1.982 118.012 119.950 0.073 0.000 2.270 124 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 124 F C 2.133 177.940 175.800 0.012 0.000 1.087 124 F CA 0.932 58.934 58.000 0.003 0.000 1.365 124 F CB -1.224 37.808 39.000 0.055 0.000 1.056 124 F HN 0.050 nan 8.300 nan 0.000 0.506 125 Y N 1.144 121.488 120.300 0.073 0.000 2.145 125 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 125 Y C 2.617 178.492 175.900 -0.041 0.000 1.145 125 Y CA 2.163 60.235 58.100 -0.046 0.000 1.148 125 Y CB -0.394 37.934 38.460 -0.221 0.000 0.981 125 Y HN 0.138 nan 8.280 nan 0.000 0.507 126 E N -0.100 120.181 120.200 0.135 0.000 2.110 126 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 126 E C 2.193 178.806 176.600 0.021 0.000 0.988 126 E CA 1.250 57.692 56.400 0.071 0.000 0.804 126 E CB -0.075 29.573 29.700 -0.087 0.000 0.745 126 E HN 0.474 nan 8.360 nan 0.000 0.458 127 R N -0.075 120.374 120.500 -0.085 0.000 2.115 127 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 127 R C 2.416 178.704 176.300 -0.020 0.000 1.100 127 R CA 1.069 57.120 56.100 -0.081 0.000 0.980 127 R CB -0.152 30.045 30.300 -0.171 0.000 0.875 127 R HN 0.276 nan 8.270 nan 0.000 0.445 128 I N 0.803 121.356 120.570 -0.029 0.000 2.202 128 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 128 I C 2.152 178.205 176.117 -0.106 0.000 1.091 128 I CA 1.269 62.530 61.300 -0.065 0.000 1.368 128 I CB -0.298 37.623 38.000 -0.131 0.000 1.058 128 I HN 0.102 nan 8.210 nan 0.000 0.410 129 L N 0.495 121.643 121.223 -0.125 0.000 1.971 129 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 129 L C 2.746 179.476 176.870 -0.234 0.000 1.072 129 L CA 1.934 56.678 54.840 -0.160 0.000 0.758 129 L CB -1.568 40.494 42.059 0.006 0.000 0.889 129 L HN 0.358 nan 8.230 nan 0.000 0.433 130 G N -0.490 108.262 108.800 -0.079 0.000 2.442 130 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 130 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 130 G C 1.754 176.610 174.900 -0.073 0.000 1.141 130 G CA 0.572 45.638 45.100 -0.058 0.000 0.763 130 G HN 0.213 nan 8.290 nan 0.000 0.554 131 K N -0.189 120.181 120.400 -0.051 0.000 2.057 131 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 131 K C 2.595 179.161 176.600 -0.056 0.000 1.050 131 K CA 0.630 56.896 56.287 -0.035 0.000 0.935 131 K CB -0.273 32.219 32.500 -0.013 0.000 0.715 131 K HN 0.334 nan 8.250 nan 0.000 0.439 132 L N 1.018 122.190 121.223 -0.086 0.000 2.046 132 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 132 L C 2.317 179.126 176.870 -0.101 0.000 1.077 132 L CA 1.114 55.900 54.840 -0.089 0.000 0.747 132 L CB -0.400 41.596 42.059 -0.104 0.000 0.896 132 L HN 0.256 nan 8.230 nan 0.000 0.432 133 I N -3.673 116.808 120.570 -0.149 0.000 3.578 133 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 133 I C 1.391 177.452 176.117 -0.093 0.000 1.280 133 I CA 0.669 61.884 61.300 -0.141 0.000 1.347 133 I CB -0.230 37.636 38.000 -0.222 0.000 1.051 133 I HN 0.275 nan 8.210 nan 0.000 0.460 134 G N 1.801 110.557 108.800 -0.073 0.000 2.148 134 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 134 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 134 G C -0.217 174.670 174.900 -0.022 0.000 0.981 134 G CA 0.502 45.579 45.100 -0.038 0.000 0.670 134 G HN 0.603 nan 8.290 nan 0.000 0.528 135 D N 0.294 120.678 120.400 -0.026 0.000 2.427 135 D HA 0.497 5.137 4.640 -0.000 0.000 0.226 135 D C -0.714 175.622 176.300 0.060 0.000 1.076 135 D CA -2.187 51.827 54.000 0.023 0.000 0.849 135 D CB 1.582 42.411 40.800 0.049 0.000 1.052 135 D HN 0.123 nan 8.370 nan 0.000 0.515 136 P HA 0.058 nan 4.420 nan 0.000 0.249 136 P C 0.136 177.466 177.300 0.049 0.000 1.229 136 P CA 0.080 63.207 63.100 0.045 0.000 0.788 136 P CB 0.448 32.163 31.700 0.025 0.000 1.072 137 S N -0.950 114.788 115.700 0.062 0.000 2.539 137 S HA 0.136 4.606 4.470 -0.000 0.000 0.221 137 S C 0.341 174.964 174.600 0.038 0.000 0.987 137 S CA -0.607 57.613 58.200 0.033 0.000 0.929 137 S CB -0.678 62.533 63.200 0.019 0.000 0.832 137 S HN 0.065 nan 8.310 nan 0.000 0.492 138 F N 3.487 123.402 119.950 -0.058 0.000 2.563 138 F HA 0.475 5.002 4.527 -0.000 0.000 0.363 138 F C 0.682 176.423 175.800 -0.098 0.000 1.123 138 F CA -0.212 57.744 58.000 -0.073 0.000 1.307 138 F CB 0.180 39.143 39.000 -0.062 0.000 1.115 138 F HN 0.117 nan 8.300 nan 0.000 0.592 139 G N 5.912 114.087 108.800 -1.042 0.000 2.542 139 G HA2 0.503 4.463 3.960 -0.000 0.000 0.311 139 G HA3 0.503 4.463 3.960 -0.000 0.000 0.311 139 G C -2.028 172.243 174.900 -1.048 0.000 1.298 139 G CA -0.985 43.646 45.100 -0.783 0.000 0.973 139 G HN 0.769 nan 8.290 nan 0.000 0.487 140 L N 4.295 125.140 121.223 -0.630 0.000 2.385 140 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 140 L C -1.696 175.006 176.870 -0.281 0.000 1.106 140 L CA -1.894 52.679 54.840 -0.444 0.000 0.856 140 L CB 0.571 42.533 42.059 -0.162 0.000 1.186 140 L HN 0.250 nan 8.230 nan 0.000 0.453 141 P HA 0.060 nan 4.420 nan 0.000 0.269 141 P C -1.056 176.314 177.300 0.117 0.000 1.209 141 P CA 0.024 63.026 63.100 -0.162 0.000 0.776 141 P CB 0.313 31.884 31.700 -0.214 0.000 0.876 142 F N 0.542 120.569 119.950 0.127 0.000 2.450 142 F HA 0.568 5.095 4.527 0.000 0.000 0.332 142 F C -0.488 175.467 175.800 0.259 0.000 1.093 142 F CA -1.589 56.514 58.000 0.171 0.000 1.003 142 F CB 0.710 39.773 39.000 0.105 0.000 1.151 142 F HN 0.263 nan 8.300 nan 0.000 0.474 143 W N 6.098 127.487 121.300 0.149 0.000 2.433 143 W HA 0.282 4.942 4.660 0.000 0.000 0.331 143 W C -0.247 176.225 176.519 -0.079 0.000 1.110 143 W CA -1.442 55.952 57.345 0.082 0.000 1.450 143 W CB 0.188 29.773 29.460 0.208 0.000 1.348 143 W HN 0.817 nan 8.180 nan 0.000 0.415 144 N N 6.826 125.702 118.700 0.293 0.000 3.127 144 N HA -0.082 4.658 4.740 -0.000 0.000 0.317 144 N C 1.132 176.659 175.510 0.028 0.000 1.242 144 N CA -0.239 52.915 53.050 0.174 0.000 1.203 144 N CB -0.170 38.532 38.487 0.359 0.000 1.462 144 N HN 0.684 nan 8.380 nan 0.000 0.546 145 W N 1.340 122.605 121.300 -0.059 0.000 3.077 145 W HA 0.041 4.701 4.660 -0.000 0.000 0.245 145 W C 0.180 176.630 176.519 -0.116 0.000 1.316 145 W CA -0.196 57.022 57.345 -0.211 0.000 1.537 145 W CB -0.199 28.871 29.460 -0.650 0.000 1.131 145 W HN 0.332 nan 8.180 nan 0.000 0.695 146 D N -0.229 120.289 120.400 0.198 0.000 2.349 146 D HA -0.036 4.604 4.640 -0.000 0.000 0.214 146 D C -0.032 176.464 176.300 0.328 0.000 1.063 146 D CA -0.092 54.077 54.000 0.281 0.000 0.847 146 D CB -0.436 40.493 40.800 0.215 0.000 0.933 146 D HN 0.022 nan 8.370 nan 0.000 0.513 147 N N 1.079 119.907 118.700 0.215 0.000 2.362 147 N HA 0.176 4.916 4.740 -0.000 0.000 0.298 147 N C -2.076 173.483 175.510 0.083 0.000 1.048 147 N CA -1.795 51.355 53.050 0.167 0.000 0.858 147 N CB 2.819 41.398 38.487 0.154 0.000 1.218 147 N HN -0.343 nan 8.380 nan 0.000 0.488 148 P HA -0.061 nan 4.420 nan 0.000 0.217 148 P C 0.953 178.248 177.300 -0.007 0.000 1.148 148 P CA 1.195 64.322 63.100 0.046 0.000 0.828 148 P CB 0.134 31.867 31.700 0.056 0.000 0.783 149 G N -1.333 107.423 108.800 -0.073 0.000 2.650 149 G HA2 0.003 3.963 3.960 -0.000 0.000 0.214 149 G HA3 0.003 3.963 3.960 -0.000 0.000 0.214 149 G C 1.238 175.884 174.900 -0.425 0.000 1.136 149 G CA 0.589 45.590 45.100 -0.165 0.000 0.789 149 G HN 0.401 nan 8.290 nan 0.000 0.536 150 G N -0.020 108.523 108.800 -0.428 0.000 3.651 150 G HA2 0.320 4.280 3.960 -0.000 0.000 0.279 150 G HA3 0.320 4.280 3.960 -0.000 0.000 0.279 150 G C 0.695 175.714 174.900 0.198 0.000 1.024 150 G CA -0.458 44.507 45.100 -0.226 0.000 0.813 150 G HN 0.323 nan 8.290 nan 0.000 0.518 151 M N 1.821 121.489 119.600 0.113 0.000 3.607 151 M HA 0.360 4.840 4.480 -0.000 0.000 0.206 151 M C -0.926 175.454 176.300 0.134 0.000 1.314 151 M CA 0.283 55.662 55.300 0.132 0.000 1.526 151 M CB 0.492 33.117 32.600 0.041 0.000 1.101 151 M HN -0.150 nan 8.290 nan 0.000 0.539 152 V N 0.779 120.849 119.914 0.261 0.000 3.023 152 V HA 0.231 4.351 4.120 -0.000 0.000 0.294 152 V C -0.813 175.372 176.094 0.151 0.000 1.324 152 V CA -1.213 61.215 62.300 0.213 0.000 0.979 152 V CB 2.747 34.644 31.823 0.124 0.000 1.093 152 V HN 0.364 nan 8.190 nan 0.000 0.434 153 L N 6.735 128.016 121.223 0.096 0.000 2.499 153 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 153 L C -2.235 174.384 176.870 -0.418 0.000 1.195 153 L CA -0.303 54.307 54.840 -0.383 0.000 0.882 153 L CB 0.568 42.514 42.059 -0.189 0.000 1.133 153 L HN 0.434 nan 8.230 nan 0.000 0.483 154 P HA -0.015 nan 4.420 nan 0.000 0.262 154 P C -0.078 176.946 177.300 -0.461 0.000 1.199 154 P CA 0.073 62.882 63.100 -0.485 0.000 0.763 154 P CB 0.392 31.681 31.700 -0.685 0.000 0.790 155 D N 4.628 124.917 120.400 -0.186 0.000 2.133 155 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 155 D C 1.515 177.764 176.300 -0.085 0.000 1.001 155 D CA 1.685 55.636 54.000 -0.081 0.000 0.844 155 D CB -0.892 39.931 40.800 0.038 0.000 0.944 155 D HN 0.473 nan 8.370 nan 0.000 0.447 156 F N 0.588 120.555 119.950 0.029 0.000 2.346 156 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 156 F C 2.173 177.995 175.800 0.038 0.000 1.070 156 F CA 0.457 58.481 58.000 0.040 0.000 1.407 156 F CB -0.796 38.242 39.000 0.062 0.000 1.072 156 F HN -0.081 nan 8.300 nan 0.000 0.543 157 L N 0.398 121.337 121.223 -0.473 0.000 2.179 157 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 157 L C 1.982 178.836 176.870 -0.026 0.000 1.096 157 L CA 1.195 55.882 54.840 -0.255 0.000 0.779 157 L CB -0.721 41.113 42.059 -0.375 0.000 0.922 157 L HN 0.216 nan 8.230 nan 0.000 0.443 158 N N -0.009 118.681 118.700 -0.017 0.000 2.521 158 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 158 N C 0.264 175.881 175.510 0.177 0.000 1.146 158 N CA 0.136 53.262 53.050 0.126 0.000 0.893 158 N CB -0.126 38.386 38.487 0.041 0.000 0.975 158 N HN 0.105 nan 8.380 nan 0.000 0.451 159 D N -0.329 120.143 120.400 0.119 0.000 2.346 159 D HA 0.002 4.642 4.640 -0.000 0.000 0.260 159 D C 0.455 176.703 176.300 -0.086 0.000 1.252 159 D CA -0.006 54.008 54.000 0.024 0.000 0.895 159 D CB 0.568 41.398 40.800 0.051 0.000 1.097 159 D HN 0.249 nan 8.370 nan 0.000 0.489 160 S N 1.511 116.972 115.700 -0.398 0.000 2.803 160 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 160 S C 1.192 175.558 174.600 -0.389 0.000 0.962 160 S CA 0.557 58.239 58.200 -0.863 0.000 0.968 160 S CB -0.514 62.103 63.200 -0.972 0.000 0.786 160 S HN 0.528 nan 8.310 nan 0.000 0.527 161 T N -3.640 110.808 114.554 -0.176 0.000 3.087 161 T HA 0.325 4.675 4.350 -0.000 0.000 0.283 161 T C 0.432 175.110 174.700 -0.038 0.000 0.956 161 T CA -0.157 61.887 62.100 -0.093 0.000 0.894 161 T CB 0.162 68.985 68.868 -0.075 0.000 1.160 161 T HN 0.205 nan 8.240 nan 0.000 0.532 162 S N 1.547 117.241 115.700 -0.010 0.000 2.617 162 S HA 0.433 4.903 4.470 -0.000 0.000 0.269 162 S C 1.591 176.200 174.600 0.015 0.000 1.292 162 S CA 0.026 58.235 58.200 0.014 0.000 1.010 162 S CB 1.073 64.306 63.200 0.056 0.000 0.944 162 S HN 0.528 nan 8.310 nan 0.000 0.536 163 S N 3.020 118.696 115.700 -0.040 0.000 2.489 163 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 163 S C 1.599 176.130 174.600 -0.115 0.000 0.995 163 S CA 0.387 58.530 58.200 -0.096 0.000 0.934 163 S CB -0.516 62.593 63.200 -0.153 0.000 0.771 163 S HN 0.682 nan 8.310 nan 0.000 0.522 164 L N -0.360 120.820 121.223 -0.072 0.000 2.376 164 L HA 0.184 4.524 4.340 -0.000 0.000 0.219 164 L C 1.143 178.025 176.870 0.021 0.000 1.133 164 L CA 0.212 55.014 54.840 -0.065 0.000 0.816 164 L CB -0.674 41.354 42.059 -0.052 0.000 0.933 164 L HN 0.308 nan 8.230 nan 0.000 0.449 165 Y N 1.887 122.154 120.300 -0.056 0.000 2.497 165 Y HA 0.118 4.668 4.550 0.000 0.000 0.334 165 Y C -0.093 175.804 175.900 -0.005 0.000 1.199 165 Y CA -0.100 57.981 58.100 -0.031 0.000 1.425 165 Y CB 0.457 38.900 38.460 -0.027 0.000 1.291 165 Y HN -0.050 nan 8.280 nan 0.000 0.562 166 D N 2.473 122.388 120.400 -0.809 0.000 2.891 166 D HA 0.138 4.778 4.640 -0.000 0.000 0.224 166 D C -0.038 175.743 176.300 -0.865 0.000 1.321 166 D CA -0.084 53.597 54.000 -0.531 0.000 0.929 166 D CB 1.437 42.133 40.800 -0.175 0.000 1.551 166 D HN 0.540 nan 8.370 nan 0.000 0.574 167 S N 2.635 117.977 115.700 -0.597 0.000 2.461 167 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 167 S C 0.779 175.270 174.600 -0.181 0.000 1.005 167 S CA 0.024 58.014 58.200 -0.350 0.000 0.942 167 S CB -0.147 63.050 63.200 -0.006 0.000 0.776 167 S HN 0.475 nan 8.310 nan 0.000 0.514 168 N N 2.892 121.510 118.700 -0.136 0.000 2.819 168 N HA 0.264 5.004 4.740 -0.000 0.000 0.284 168 N C -0.362 175.100 175.510 -0.080 0.000 1.196 168 N CA 0.291 53.300 53.050 -0.068 0.000 1.114 168 N CB 0.111 38.587 38.487 -0.019 0.000 1.437 168 N HN 0.491 nan 8.380 nan 0.000 0.518 169 R N 0.348 120.785 120.500 -0.106 0.000 2.739 169 R HA 0.252 4.591 4.340 -0.000 0.000 0.271 169 R C -0.621 175.594 176.300 -0.142 0.000 1.010 169 R CA -0.899 55.134 56.100 -0.112 0.000 0.897 169 R CB 1.257 31.472 30.300 -0.141 0.000 1.236 169 R HN 0.145 nan 8.270 nan 0.000 0.466 170 N N 2.302 120.881 118.700 -0.202 0.000 2.402 170 N HA -0.042 4.698 4.740 -0.000 0.000 0.259 170 N C 0.387 175.697 175.510 -0.334 0.000 1.167 170 N CA 0.291 53.150 53.050 -0.318 0.000 0.949 170 N CB 0.937 39.112 38.487 -0.519 0.000 1.212 170 N HN 0.447 nan 8.380 nan 0.000 0.493 171 Q N 1.373 121.037 119.800 -0.226 0.000 2.522 171 Q HA -0.072 4.268 4.340 -0.000 0.000 0.216 171 Q C 0.574 176.456 176.000 -0.196 0.000 0.986 171 Q CA 0.916 56.620 55.803 -0.166 0.000 0.901 171 Q CB -0.057 28.621 28.738 -0.100 0.000 0.954 171 Q HN 0.496 nan 8.270 nan 0.000 0.502 172 S N -1.054 114.446 115.700 -0.333 0.000 2.540 172 S HA 0.099 4.569 4.470 -0.000 0.000 0.218 172 S C 0.447 174.910 174.600 -0.228 0.000 0.977 172 S CA -0.247 57.789 58.200 -0.274 0.000 0.918 172 S CB 0.083 63.103 63.200 -0.299 0.000 0.806 172 S HN 0.509 nan 8.310 nan 0.000 0.496 173 H N 0.580 119.395 119.070 -0.425 0.000 2.467 173 H HA 0.375 4.931 4.556 -0.000 0.000 0.275 173 H C -0.358 174.710 175.328 -0.434 0.000 1.131 173 H CA -0.465 55.148 56.048 -0.725 0.000 0.989 173 H CB 0.297 29.084 29.762 -1.624 0.000 1.696 173 H HN 0.150 nan 8.280 nan 0.000 0.574 174 L N 0.756 121.926 121.223 -0.088 0.000 2.399 174 L HA 0.159 4.499 4.340 -0.000 0.000 0.266 174 L C -1.095 175.797 176.870 0.036 0.000 1.114 174 L CA -1.969 52.852 54.840 -0.032 0.000 0.804 174 L CB 0.914 42.954 42.059 -0.031 0.000 1.146 174 L HN 0.001 nan 8.230 nan 0.000 0.451 175 P HA -0.292 nan 4.420 nan 0.000 0.239 175 P C -1.524 175.821 177.300 0.075 0.000 1.080 175 P CA 2.090 65.218 63.100 0.046 0.000 1.012 175 P CB -0.803 30.907 31.700 0.018 0.000 0.725 176 P HA 0.003 nan 4.420 nan 0.000 0.219 176 P C 0.496 177.862 177.300 0.110 0.000 1.154 176 P CA 0.825 63.971 63.100 0.078 0.000 0.826 176 P CB -0.258 31.478 31.700 0.060 0.000 0.795 177 V N 2.685 122.682 119.914 0.137 0.000 2.585 177 V HA 0.168 4.288 4.120 -0.000 0.000 0.296 177 V C 0.304 176.567 176.094 0.282 0.000 1.035 177 V CA -0.678 61.737 62.300 0.192 0.000 1.084 177 V CB 0.436 32.378 31.823 0.199 0.000 0.953 177 V HN 0.000 nan 8.190 nan 0.000 0.483 178 V N 5.509 125.547 119.914 0.207 0.000 2.614 178 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 178 V C 0.567 176.683 176.094 0.038 0.000 1.049 178 V CA -0.020 62.358 62.300 0.129 0.000 1.038 178 V CB 1.257 33.114 31.823 0.056 0.000 0.980 178 V HN 1.384 nan 8.190 nan 0.000 0.481 179 V N 4.237 123.934 119.914 -0.362 0.000 2.599 179 V HA 0.207 4.327 4.120 -0.000 0.000 0.300 179 V C 0.205 175.848 176.094 -0.752 0.000 1.034 179 V CA 0.292 61.837 62.300 -1.258 0.000 1.115 179 V CB 1.003 32.009 31.823 -1.361 0.000 0.934 179 V HN 1.188 nan 8.190 nan 0.000 0.485 180 D N 5.300 125.212 120.400 -0.814 0.000 2.396 180 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 180 D C 0.969 177.016 176.300 -0.422 0.000 1.121 180 D CA -0.102 53.693 54.000 -0.341 0.000 0.853 180 D CB 1.059 41.851 40.800 -0.013 0.000 1.043 180 D HN 0.605 nan 8.370 nan 0.000 0.500 181 L N 2.730 123.726 121.223 -0.379 0.000 2.265 181 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 181 L C 1.922 178.633 176.870 -0.265 0.000 1.117 181 L CA 1.097 55.692 54.840 -0.408 0.000 0.782 181 L CB 0.055 41.906 42.059 -0.346 0.000 0.914 181 L HN 0.488 nan 8.230 nan 0.000 0.441 182 G N -2.135 106.573 108.800 -0.152 0.000 3.434 182 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.258 182 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.258 182 G C 0.079 174.964 174.900 -0.025 0.000 1.128 182 G CA -0.461 44.586 45.100 -0.090 0.000 0.792 182 G HN 0.139 nan 8.290 nan 0.000 0.539 183 Y N 3.192 123.411 120.300 -0.135 0.000 2.846 183 Y HA -0.099 4.451 4.550 0.000 0.000 0.352 183 Y C 1.136 177.028 175.900 -0.013 0.000 1.298 183 Y CA -0.077 58.005 58.100 -0.029 0.000 1.634 183 Y CB 0.483 38.972 38.460 0.050 0.000 1.214 183 Y HN 0.364 nan 8.280 nan 0.000 0.529 184 N N 3.786 122.194 118.700 -0.486 0.000 2.238 184 N HA 0.167 4.907 4.740 -0.000 0.000 0.222 184 N C 0.758 175.910 175.510 -0.597 0.000 1.133 184 N CA 0.362 53.168 53.050 -0.408 0.000 0.854 184 N CB 0.274 38.626 38.487 -0.226 0.000 1.041 184 N HN 0.873 nan 8.380 nan 0.000 0.510 185 G N -0.735 107.259 108.800 -1.343 0.000 2.248 185 G HA2 0.185 4.145 3.960 -0.000 0.000 0.252 185 G HA3 0.185 4.145 3.960 -0.000 0.000 0.252 185 G C -0.221 174.442 174.900 -0.396 0.000 1.085 185 G CA -0.050 44.573 45.100 -0.795 0.000 0.845 185 G HN 0.988 nan 8.290 nan 0.000 0.494 186 A N -0.187 122.390 122.820 -0.405 0.000 2.518 186 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 186 A C -0.816 176.835 177.584 0.112 0.000 1.052 186 A CA -0.527 51.477 52.037 -0.054 0.000 0.824 186 A CB 1.099 20.052 19.000 -0.079 0.000 1.325 186 A HN 0.153 nan 8.150 nan 0.000 0.394 187 D N 3.083 123.618 120.400 0.225 0.000 2.317 187 D HA 0.420 5.060 4.640 -0.000 0.000 0.252 187 D C 0.786 177.173 176.300 0.144 0.000 1.174 187 D CA 0.729 54.886 54.000 0.261 0.000 0.866 187 D CB 1.555 42.514 40.800 0.266 0.000 1.127 187 D HN 0.687 nan 8.370 nan 0.000 0.467 188 T N -0.725 113.908 114.554 0.132 0.000 2.918 188 T HA 0.222 4.572 4.350 -0.000 0.000 0.283 188 T C 0.122 174.871 174.700 0.081 0.000 1.001 188 T CA -0.940 61.208 62.100 0.081 0.000 1.041 188 T CB 1.620 70.526 68.868 0.064 0.000 1.028 188 T HN -0.025 nan 8.240 nan 0.000 0.511 189 D N 1.697 122.132 120.400 0.058 0.000 2.524 189 D HA 0.385 5.025 4.640 -0.000 0.000 0.222 189 D C -0.285 176.042 176.300 0.047 0.000 1.142 189 D CA -0.353 53.680 54.000 0.054 0.000 0.973 189 D CB -0.093 40.733 40.800 0.042 0.000 1.025 189 D HN 0.663 nan 8.370 nan 0.000 0.519 190 V N 0.622 120.567 119.914 0.052 0.000 2.914 190 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 190 V C 0.369 176.491 176.094 0.046 0.000 1.084 190 V CA -0.804 61.522 62.300 0.043 0.000 0.963 190 V CB 1.463 33.308 31.823 0.038 0.000 1.025 190 V HN 0.344 nan 8.190 nan 0.000 0.432 191 T N 0.209 114.786 114.554 0.038 0.000 2.802 191 T HA 0.191 4.541 4.350 -0.000 0.000 0.305 191 T C 0.626 175.350 174.700 0.040 0.000 1.053 191 T CA 0.440 62.563 62.100 0.039 0.000 1.058 191 T CB 0.509 69.397 68.868 0.032 0.000 0.988 191 T HN 0.771 nan 8.240 nan 0.000 0.539 192 D N 0.260 120.686 120.400 0.043 0.000 2.123 192 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 192 D C 2.127 178.448 176.300 0.035 0.000 0.992 192 D CA 1.259 55.285 54.000 0.043 0.000 0.833 192 D CB -0.332 40.495 40.800 0.046 0.000 0.954 192 D HN 0.599 nan 8.370 nan 0.000 0.455 193 Q N 0.127 119.947 119.800 0.033 0.000 2.061 193 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 193 Q C 2.016 178.033 176.000 0.027 0.000 0.984 193 Q CA 1.539 57.360 55.803 0.030 0.000 0.846 193 Q CB -0.311 28.444 28.738 0.027 0.000 0.902 193 Q HN 0.120 nan 8.270 nan 0.000 0.421 194 Q N -0.083 119.733 119.800 0.026 0.000 2.050 194 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 194 Q C 1.985 177.998 176.000 0.021 0.000 0.980 194 Q CA 2.038 57.855 55.803 0.024 0.000 0.840 194 Q CB -0.271 28.481 28.738 0.024 0.000 0.898 194 Q HN 0.242 nan 8.270 nan 0.000 0.424 195 R N -0.204 120.309 120.500 0.021 0.000 2.083 195 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 195 R C 2.183 178.484 176.300 0.003 0.000 1.137 195 R CA 1.821 57.927 56.100 0.010 0.000 0.951 195 R CB -0.611 29.698 30.300 0.015 0.000 0.851 195 R HN 0.440 nan 8.270 nan 0.000 0.434 196 I N -0.354 120.225 120.570 0.015 0.000 2.286 196 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 196 I C 1.936 178.074 176.117 0.034 0.000 1.115 196 I CA 1.670 62.984 61.300 0.024 0.000 1.392 196 I CB -0.340 37.680 38.000 0.034 0.000 1.065 196 I HN 0.279 nan 8.210 nan 0.000 0.418 197 T N 0.210 114.783 114.554 0.031 0.000 2.708 197 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 197 T C 1.469 176.190 174.700 0.035 0.000 1.037 197 T CA 1.657 63.778 62.100 0.035 0.000 1.146 197 T CB -0.259 68.626 68.868 0.028 0.000 0.865 197 T HN 0.321 nan 8.240 nan 0.000 0.435 198 D N 1.056 121.468 120.400 0.021 0.000 2.144 198 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 198 D C 2.125 178.428 176.300 0.004 0.000 0.978 198 D CA 0.691 54.699 54.000 0.012 0.000 0.833 198 D CB -0.460 40.340 40.800 0.001 0.000 0.961 198 D HN 0.237 nan 8.370 nan 0.000 0.470 199 N N 0.560 119.257 118.700 -0.006 0.000 2.120 199 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 199 N C 2.030 177.553 175.510 0.021 0.000 1.024 199 N CA 0.403 53.438 53.050 -0.024 0.000 0.852 199 N CB -0.330 38.132 38.487 -0.040 0.000 1.003 199 N HN 0.247 nan 8.380 nan 0.000 0.424 200 L N 0.344 121.614 121.223 0.079 0.000 2.156 200 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 200 L C 2.304 179.279 176.870 0.176 0.000 1.095 200 L CA 0.763 55.704 54.840 0.168 0.000 0.770 200 L CB -0.404 41.767 42.059 0.187 0.000 0.914 200 L HN 0.115 nan 8.230 nan 0.000 0.439 201 A N 0.130 123.019 122.820 0.114 0.000 1.873 201 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 201 A C 2.209 179.862 177.584 0.115 0.000 1.186 201 A CA 1.195 53.306 52.037 0.123 0.000 0.616 201 A CB -0.729 18.317 19.000 0.075 0.000 0.823 201 A HN 0.315 nan 8.150 nan 0.000 0.442 202 L N -0.834 120.413 121.223 0.040 0.000 2.079 202 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 202 L C 2.194 179.031 176.870 -0.054 0.000 1.081 202 L CA 2.120 56.952 54.840 -0.014 0.000 0.752 202 L CB -0.918 41.105 42.059 -0.061 0.000 0.896 202 L HN 0.309 nan 8.230 nan 0.000 0.433 203 M N -1.282 118.265 119.600 -0.088 0.000 2.117 203 M HA -0.238 4.242 4.480 -0.000 0.000 0.262 203 M C 2.293 178.404 176.300 -0.314 0.000 1.065 203 M CA 1.490 56.596 55.300 -0.323 0.000 1.114 203 M CB -1.428 30.817 32.600 -0.591 0.000 1.361 203 M HN 0.330 nan 8.290 nan 0.000 0.408 204 Y N 0.897 121.161 120.300 -0.059 0.000 2.242 204 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 204 Y C 2.482 178.423 175.900 0.069 0.000 1.137 204 Y CA 1.809 59.997 58.100 0.146 0.000 1.181 204 Y CB -0.222 38.384 38.460 0.243 0.000 0.989 204 Y HN 0.152 nan 8.280 nan 0.000 0.527 205 K N -0.521 119.899 120.400 0.032 0.000 2.057 205 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 205 K C 1.950 178.507 176.600 -0.072 0.000 1.049 205 K CA 1.620 57.892 56.287 -0.025 0.000 0.931 205 K CB 0.022 32.540 32.500 0.030 0.000 0.714 205 K HN 0.298 nan 8.250 nan 0.000 0.440 206 Q N -0.720 119.032 119.800 -0.081 0.000 2.311 206 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 206 Q C 1.699 177.701 176.000 0.003 0.000 0.954 206 Q CA 0.821 56.593 55.803 -0.052 0.000 0.885 206 Q CB 0.318 29.010 28.738 -0.077 0.000 0.963 206 Q HN 0.380 nan 8.270 nan 0.000 0.471 207 M N -1.162 118.395 119.600 -0.072 0.000 2.514 207 M HA 0.068 4.548 4.480 -0.000 0.000 0.258 207 M C 1.664 178.018 176.300 0.090 0.000 1.159 207 M CA 0.489 55.822 55.300 0.055 0.000 1.116 207 M CB 0.525 33.056 32.600 -0.115 0.000 1.333 207 M HN -0.072 nan 8.290 nan 0.000 0.487 208 V N -1.144 118.693 119.914 -0.129 0.000 2.939 208 V HA 0.020 4.140 4.120 -0.000 0.000 0.228 208 V C 2.132 178.130 176.094 -0.161 0.000 1.162 208 V CA 1.165 63.336 62.300 -0.215 0.000 1.222 208 V CB -0.741 30.690 31.823 -0.652 0.000 1.053 208 V HN 0.211 nan 8.190 nan 0.000 0.504 209 T N 1.330 115.733 114.554 -0.253 0.000 2.665 209 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 209 T C 1.167 175.859 174.700 -0.014 0.000 1.035 209 T CA 2.258 64.303 62.100 -0.091 0.000 1.151 209 T CB -0.430 68.409 68.868 -0.050 0.000 0.862 209 T HN 0.518 nan 8.240 nan 0.000 0.438 210 N N 0.455 119.154 118.700 -0.002 0.000 2.321 210 N HA 0.448 5.188 4.740 -0.000 0.000 0.242 210 N C 0.254 175.813 175.510 0.082 0.000 1.141 210 N CA -0.199 52.869 53.050 0.029 0.000 0.864 210 N CB 0.599 39.092 38.487 0.009 0.000 1.100 210 N HN 0.240 nan 8.380 nan 0.000 0.510 211 A N -0.218 122.686 122.820 0.140 0.000 2.594 211 A HA 0.379 4.699 4.320 -0.000 0.000 0.292 211 A C 1.684 179.497 177.584 0.383 0.000 1.026 211 A CA -0.401 51.818 52.037 0.302 0.000 0.983 211 A CB -0.098 19.160 19.000 0.430 0.000 1.233 211 A HN 0.308 nan 8.150 nan 0.000 0.519 212 G N 0.486 109.402 108.800 0.194 0.000 2.448 212 G HA2 0.110 4.070 3.960 -0.000 0.000 0.219 212 G HA3 0.110 4.070 3.960 -0.000 0.000 0.219 212 G C 0.921 175.915 174.900 0.157 0.000 1.127 212 G CA 1.619 46.797 45.100 0.131 0.000 0.766 212 G HN 0.849 nan 8.290 nan 0.000 0.552 213 T N -4.571 110.109 114.554 0.209 0.000 2.916 213 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 213 T C 1.271 176.117 174.700 0.243 0.000 1.064 213 T CA 0.170 62.377 62.100 0.178 0.000 1.011 213 T CB 1.911 70.827 68.868 0.080 0.000 1.152 213 T HN 0.199 nan 8.240 nan 0.000 0.510 214 A N 0.084 122.966 122.820 0.102 0.000 1.972 214 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 214 A C 2.142 179.544 177.584 -0.303 0.000 1.169 214 A CA 1.727 53.666 52.037 -0.164 0.000 0.635 214 A CB -1.003 17.618 19.000 -0.631 0.000 0.810 214 A HN 0.986 nan 8.150 nan 0.000 0.446 215 E N -0.246 119.865 120.200 -0.147 0.000 2.106 215 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 215 E C 1.857 178.460 176.600 0.005 0.000 0.984 215 E CA 0.834 57.238 56.400 0.007 0.000 0.806 215 E CB -0.125 29.618 29.700 0.072 0.000 0.750 215 E HN 0.667 nan 8.360 nan 0.000 0.458 216 L N -0.218 121.020 121.223 0.026 0.000 2.156 216 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 216 L C 2.268 179.137 176.870 -0.002 0.000 1.095 216 L CA 0.629 55.486 54.840 0.029 0.000 0.770 216 L CB -0.283 41.821 42.059 0.074 0.000 0.914 216 L HN 0.183 nan 8.230 nan 0.000 0.439 217 F N 0.606 120.433 119.950 -0.205 0.000 2.164 217 F HA 0.006 4.533 4.527 -0.000 0.000 0.287 217 F C 2.074 177.694 175.800 -0.300 0.000 1.086 217 F CA 1.043 58.793 58.000 -0.416 0.000 1.249 217 F CB -0.035 38.301 39.000 -1.107 0.000 1.059 217 F HN -0.214 nan 8.300 nan 0.000 0.490 218 L N 0.282 121.303 121.223 -0.337 0.000 2.313 218 L HA 0.269 4.609 4.340 -0.000 0.000 0.214 218 L C 0.987 177.887 176.870 0.049 0.000 1.119 218 L CA 0.519 55.277 54.840 -0.137 0.000 0.809 218 L CB -1.149 40.865 42.059 -0.075 0.000 0.933 218 L HN 0.430 nan 8.230 nan 0.000 0.449 219 G N -0.221 108.587 108.800 0.014 0.000 2.555 219 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 219 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 219 G C -0.854 174.119 174.900 0.122 0.000 1.275 219 G CA -0.992 44.129 45.100 0.036 0.000 0.871 219 G HN -0.105 nan 8.290 nan 0.000 0.603 220 K N 0.118 120.513 120.400 -0.008 0.000 2.219 220 K HA 0.590 4.910 4.320 -0.000 0.000 0.258 220 K C 1.021 177.376 176.600 -0.408 0.000 1.008 220 K CA 0.275 56.497 56.287 -0.107 0.000 0.928 220 K CB 1.252 33.677 32.500 -0.126 0.000 0.983 220 K HN 1.225 nan 8.250 nan 0.000 0.484 221 A N 1.811 124.194 122.820 -0.729 0.000 2.483 221 A HA 0.095 4.415 4.320 -0.000 0.000 0.238 221 A C -0.919 175.998 177.584 -1.112 0.000 1.070 221 A CA 0.322 51.299 52.037 -1.767 0.000 0.770 221 A CB -0.042 18.092 19.000 -1.444 0.000 1.008 221 A HN 0.626 nan 8.150 nan 0.000 0.497 222 Y N 1.309 120.761 120.300 -1.412 0.000 2.307 222 Y HA 0.539 5.089 4.550 -0.000 0.000 0.323 222 Y C -0.226 175.669 175.900 -0.007 0.000 1.100 222 Y CA -0.592 57.260 58.100 -0.414 0.000 1.140 222 Y CB 1.234 39.601 38.460 -0.155 0.000 1.159 222 Y HN 0.822 nan 8.280 nan 0.000 0.436 223 R N 3.004 123.318 120.500 -0.310 0.000 2.854 223 R HA 0.855 5.195 4.340 -0.000 0.000 0.271 223 R C -0.554 175.457 176.300 -0.481 0.000 0.996 223 R CA -1.038 54.920 56.100 -0.237 0.000 0.961 223 R CB 1.583 31.807 30.300 -0.126 0.000 1.182 223 R HN 0.777 nan 8.270 nan 0.000 0.479 224 A N 0.752 123.324 122.820 -0.412 0.000 2.584 224 A HA 0.315 4.635 4.320 -0.000 0.000 0.239 224 A C 1.261 178.213 177.584 -1.054 0.000 1.043 224 A CA 1.299 52.925 52.037 -0.686 0.000 0.756 224 A CB -0.806 17.945 19.000 -0.416 0.000 0.963 224 A HN 0.973 nan 8.150 nan 0.000 0.511 225 G N 2.085 109.970 108.800 -1.524 0.000 2.199 225 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 225 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 225 G C -0.014 174.603 174.900 -0.471 0.000 0.982 225 G CA 0.460 44.852 45.100 -1.180 0.000 0.632 225 G HN 0.878 nan 8.290 nan 0.000 0.529 226 D N 1.033 121.148 120.400 -0.474 0.000 2.339 226 D HA 0.621 5.261 4.640 -0.000 0.000 0.245 226 D C 0.959 177.206 176.300 -0.089 0.000 1.115 226 D CA 0.685 54.532 54.000 -0.254 0.000 0.917 226 D CB 1.087 41.723 40.800 -0.273 0.000 1.192 226 D HN 0.683 nan 8.370 nan 0.000 0.428 227 A N 2.131 124.964 122.820 0.022 0.000 2.366 227 A HA 0.439 4.759 4.320 -0.000 0.000 0.249 227 A C -2.072 175.650 177.584 0.230 0.000 1.084 227 A CA -0.795 51.294 52.037 0.087 0.000 0.794 227 A CB -0.183 18.846 19.000 0.047 0.000 1.034 227 A HN 0.430 nan 8.150 nan 0.000 0.491 228 P HA 0.215 nan 4.420 nan 0.000 0.276 228 P C -0.392 176.904 177.300 -0.006 0.000 1.261 228 P CA 0.104 63.273 63.100 0.115 0.000 0.800 228 P CB 0.814 32.563 31.700 0.081 0.000 1.066 229 S N -0.112 115.510 115.700 -0.131 0.000 3.628 229 S HA -0.086 4.384 4.470 -0.000 0.000 0.373 229 S C -0.921 173.632 174.600 -0.079 0.000 0.968 229 S CA 0.418 58.558 58.200 -0.099 0.000 1.215 229 S CB -1.832 61.349 63.200 -0.031 0.000 0.912 229 S HN 0.590 nan 8.310 nan 0.000 0.495 230 P HA 0.103 nan 4.420 nan 0.000 0.217 230 P C 0.794 178.047 177.300 -0.079 0.000 1.150 230 P CA 1.765 64.822 63.100 -0.072 0.000 0.832 230 P CB -0.077 31.572 31.700 -0.085 0.000 0.787 231 G N -1.032 107.711 108.800 -0.095 0.000 2.169 231 G HA2 0.427 4.387 3.960 -0.000 0.000 0.286 231 G HA3 0.427 4.387 3.960 -0.000 0.000 0.286 231 G C -1.214 173.626 174.900 -0.100 0.000 1.742 231 G CA -0.196 44.853 45.100 -0.085 0.000 0.904 231 G HN 0.270 nan 8.290 nan 0.000 0.735 232 A N 0.883 123.630 122.820 -0.122 0.000 2.322 232 A HA 0.902 5.222 4.320 -0.000 0.000 0.269 232 A C 1.200 178.670 177.584 -0.189 0.000 1.094 232 A CA 0.526 52.447 52.037 -0.193 0.000 0.807 232 A CB 0.725 19.587 19.000 -0.231 0.000 1.047 232 A HN 1.985 nan 8.150 nan 0.000 0.487 233 G N -0.485 108.159 108.800 -0.259 0.000 2.535 233 G HA2 0.377 4.337 3.960 -0.000 0.000 0.282 233 G HA3 0.377 4.337 3.960 -0.000 0.000 0.282 233 G C 1.284 176.031 174.900 -0.254 0.000 1.350 233 G CA 0.462 45.418 45.100 -0.240 0.000 1.039 233 G HN 1.378 nan 8.290 nan 0.000 0.509 234 S N -0.887 114.682 115.700 -0.218 0.000 2.355 234 S HA -0.109 4.360 4.470 -0.000 0.000 0.222 234 S C 2.195 176.690 174.600 -0.174 0.000 1.031 234 S CA 1.025 59.135 58.200 -0.150 0.000 0.993 234 S CB -0.235 62.935 63.200 -0.051 0.000 0.859 234 S HN 0.301 nan 8.310 nan 0.000 0.453 235 I N 2.398 122.834 120.570 -0.223 0.000 2.394 235 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 235 I C 2.740 178.719 176.117 -0.231 0.000 1.136 235 I CA 1.366 62.585 61.300 -0.134 0.000 1.425 235 I CB -1.289 36.737 38.000 0.043 0.000 1.079 235 I HN 0.571 nan 8.210 nan 0.000 0.425 236 E N 0.343 120.235 120.200 -0.514 0.000 2.152 236 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 236 E C 1.920 178.388 176.600 -0.221 0.000 0.983 236 E CA 1.369 57.324 56.400 -0.742 0.000 0.818 236 E CB 0.280 29.051 29.700 -1.547 0.000 0.758 236 E HN 0.389 nan 8.360 nan 0.000 0.467 237 T N -0.636 113.789 114.554 -0.215 0.000 2.668 237 T HA -0.076 4.274 4.350 -0.000 0.000 0.258 237 T C 1.940 176.585 174.700 -0.093 0.000 1.051 237 T CA 1.382 63.406 62.100 -0.127 0.000 1.155 237 T CB -0.216 68.576 68.868 -0.128 0.000 0.864 237 T HN 0.015 nan 8.240 nan 0.000 0.413 238 S N 0.367 116.002 115.700 -0.108 0.000 2.468 238 S HA 0.127 4.597 4.470 -0.000 0.000 0.226 238 S C -1.016 173.480 174.600 -0.173 0.000 1.051 238 S CA -0.038 58.090 58.200 -0.120 0.000 0.943 238 S CB -0.643 62.491 63.200 -0.110 0.000 0.810 238 S HN 0.240 nan 8.310 nan 0.000 0.509 239 P HA -0.001 nan 4.420 nan 0.000 0.217 239 P C 1.397 178.461 177.300 -0.393 0.000 1.153 239 P CA 0.772 63.641 63.100 -0.384 0.000 0.843 239 P CB -0.206 31.251 31.700 -0.405 0.000 0.794 240 H N 0.196 119.124 119.070 -0.237 0.000 2.353 240 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 240 H C 1.612 177.046 175.328 0.177 0.000 1.090 240 H CA 1.358 57.400 56.048 -0.009 0.000 1.327 240 H CB -0.287 29.466 29.762 -0.015 0.000 1.383 240 H HN -0.075 nan 8.280 nan 0.000 0.508 241 I N 1.067 121.536 120.570 -0.168 0.000 2.286 241 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 241 I C -0.502 175.593 176.117 -0.037 0.000 1.104 241 I CA 0.349 61.584 61.300 -0.110 0.000 1.397 241 I CB -1.893 36.083 38.000 -0.040 0.000 1.072 241 I HN 0.210 nan 8.210 nan 0.000 0.417 242 P HA -0.125 nan 4.420 nan 0.000 0.218 242 P C 2.086 179.371 177.300 -0.026 0.000 1.148 242 P CA 1.445 64.550 63.100 0.008 0.000 0.822 242 P CB 0.090 31.749 31.700 -0.069 0.000 0.784 243 I N -2.058 118.323 120.570 -0.315 0.000 2.353 243 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 243 I C 2.463 178.448 176.117 -0.220 0.000 1.119 243 I CA 1.076 62.087 61.300 -0.482 0.000 1.417 243 I CB -0.690 36.587 38.000 -1.205 0.000 1.078 243 I HN 0.106 nan 8.210 nan 0.000 0.421 244 H N 1.494 120.472 119.070 -0.154 0.000 2.319 244 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 244 H C 2.409 177.796 175.328 0.099 0.000 1.097 244 H CA 1.464 57.538 56.048 0.043 0.000 1.285 244 H CB -0.063 29.746 29.762 0.079 0.000 1.368 244 H HN 0.286 nan 8.280 nan 0.000 0.495 245 R N -0.346 120.303 120.500 0.249 0.000 2.073 245 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 245 R C 2.336 178.785 176.300 0.249 0.000 1.134 245 R CA 1.012 57.287 56.100 0.292 0.000 0.952 245 R CB -1.116 29.437 30.300 0.422 0.000 0.850 245 R HN 0.393 nan 8.270 nan 0.000 0.433 246 W N 1.492 122.708 121.300 -0.140 0.000 2.338 246 W HA -0.178 4.482 4.660 -0.000 0.000 0.304 246 W C 1.953 178.443 176.519 -0.049 0.000 1.212 246 W CA 1.351 58.412 57.345 -0.473 0.000 1.264 246 W CB 0.003 29.096 29.460 -0.611 0.000 1.142 246 W HN -0.209 nan 8.180 nan 0.000 0.512 247 V N 0.475 120.496 119.914 0.178 0.000 3.052 247 V HA 0.132 4.252 4.120 -0.000 0.000 0.254 247 V C 1.682 177.795 176.094 0.030 0.000 1.100 247 V CA 0.805 63.166 62.300 0.102 0.000 1.112 247 V CB -1.406 30.549 31.823 0.220 0.000 0.738 247 V HN 0.116 nan 8.190 nan 0.000 0.469 248 G N 0.377 109.220 108.800 0.071 0.000 2.484 248 G HA2 0.060 4.020 3.960 -0.000 0.000 0.235 248 G HA3 0.060 4.020 3.960 -0.000 0.000 0.235 248 G C -0.471 174.418 174.900 -0.017 0.000 1.282 248 G CA -0.020 45.113 45.100 0.054 0.000 0.857 248 G HN 0.250 nan 8.290 nan 0.000 0.571 249 D N 2.057 122.446 120.400 -0.019 0.000 2.380 249 D HA 0.220 4.860 4.640 -0.000 0.000 0.230 249 D C -1.030 175.251 176.300 -0.031 0.000 1.154 249 D CA -2.131 51.839 54.000 -0.051 0.000 0.859 249 D CB 1.799 42.573 40.800 -0.044 0.000 1.045 249 D HN 0.077 nan 8.370 nan 0.000 0.495 250 P HA -0.092 nan 4.420 nan 0.000 0.228 250 P C 1.004 178.292 177.300 -0.021 0.000 1.151 250 P CA 0.480 63.565 63.100 -0.025 0.000 0.770 250 P CB 0.457 32.133 31.700 -0.040 0.000 0.786 251 R N -0.998 119.484 120.500 -0.029 0.000 2.189 251 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 251 R C 0.747 177.046 176.300 -0.002 0.000 1.074 251 R CA 0.432 56.521 56.100 -0.018 0.000 0.991 251 R CB -0.256 30.030 30.300 -0.023 0.000 0.883 251 R HN 0.276 nan 8.270 nan 0.000 0.457 252 N N -0.156 118.547 118.700 0.005 0.000 2.508 252 N HA 0.014 4.754 4.740 -0.000 0.000 0.285 252 N C 1.049 176.577 175.510 0.029 0.000 1.144 252 N CA 0.139 53.203 53.050 0.023 0.000 0.978 252 N CB 1.482 39.989 38.487 0.035 0.000 1.180 252 N HN 0.012 nan 8.380 nan 0.000 0.484 253 T N -1.198 113.378 114.554 0.038 0.000 2.622 253 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 253 T C 0.783 175.508 174.700 0.042 0.000 1.047 253 T CA 1.060 63.180 62.100 0.033 0.000 1.159 253 T CB -0.141 68.745 68.868 0.031 0.000 0.863 253 T HN 0.448 nan 8.240 nan 0.000 0.422 254 N N 2.115 120.860 118.700 0.075 0.000 2.378 254 N HA 0.169 4.909 4.740 -0.000 0.000 0.243 254 N C -0.262 175.295 175.510 0.079 0.000 1.137 254 N CA -0.019 53.085 53.050 0.090 0.000 0.862 254 N CB -0.107 38.488 38.487 0.179 0.000 1.116 254 N HN 0.381 nan 8.380 nan 0.000 0.499 255 N N 0.942 119.674 118.700 0.054 0.000 2.693 255 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 255 N C 0.771 176.311 175.510 0.049 0.000 1.119 255 N CA 0.786 53.863 53.050 0.045 0.000 0.717 255 N CB -0.579 37.938 38.487 0.050 0.000 1.071 255 N HN 0.283 nan 8.380 nan 0.000 0.555 256 E N -0.011 120.223 120.200 0.057 0.000 2.831 256 E HA -0.343 4.007 4.350 -0.000 0.000 0.227 256 E C 1.135 177.726 176.600 -0.014 0.000 0.895 256 E CA 2.415 58.834 56.400 0.032 0.000 1.313 256 E CB -0.657 29.071 29.700 0.046 0.000 1.338 256 E HN 0.523 nan 8.360 nan 0.000 0.485 257 D N -1.207 119.201 120.400 0.012 0.000 2.087 257 D HA -0.094 4.546 4.640 -0.000 0.000 0.218 257 D C 1.951 178.310 176.300 0.097 0.000 0.982 257 D CA 1.180 55.196 54.000 0.027 0.000 0.900 257 D CB -0.385 40.445 40.800 0.049 0.000 1.072 257 D HN 0.169 nan 8.370 nan 0.000 0.459 258 M N 0.529 120.229 119.600 0.167 0.000 2.460 258 M HA -0.002 4.478 4.480 -0.000 0.000 0.263 258 M C 1.832 178.340 176.300 0.345 0.000 1.071 258 M CA 0.619 56.107 55.300 0.312 0.000 1.096 258 M CB -0.666 32.097 32.600 0.272 0.000 1.408 258 M HN 0.042 nan 8.290 nan 0.000 0.463 259 G N 0.405 109.320 108.800 0.192 0.000 2.776 259 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.209 259 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.209 259 G C 0.209 175.150 174.900 0.068 0.000 1.145 259 G CA 0.118 45.305 45.100 0.145 0.000 0.791 259 G HN 0.510 nan 8.290 nan 0.000 0.530 260 N N -1.878 116.877 118.700 0.091 0.000 2.371 260 N HA 0.329 5.069 4.740 -0.000 0.000 0.280 260 N C 0.394 176.028 175.510 0.207 0.000 1.084 260 N CA -0.737 52.324 53.050 0.018 0.000 0.892 260 N CB 0.716 39.261 38.487 0.097 0.000 1.653 260 N HN -0.224 nan 8.380 nan 0.000 0.480 261 F N 1.589 121.612 119.950 0.121 0.000 2.161 261 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 261 F C 2.034 177.999 175.800 0.274 0.000 1.089 261 F CA 1.067 59.204 58.000 0.229 0.000 1.282 261 F CB -1.181 37.829 39.000 0.018 0.000 1.010 261 F HN 0.678 nan 8.300 nan 0.000 0.485 262 Y N 0.958 121.440 120.300 0.302 0.000 2.333 262 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 262 Y C 1.834 177.854 175.900 0.201 0.000 1.144 262 Y CA 1.325 59.545 58.100 0.201 0.000 1.228 262 Y CB -0.881 37.645 38.460 0.110 0.000 0.985 262 Y HN 0.043 nan 8.280 nan 0.000 0.542 263 S N -1.149 114.273 115.700 -0.463 0.000 2.733 263 S HA 0.540 5.010 4.470 -0.000 0.000 0.247 263 S C 1.712 176.224 174.600 -0.147 0.000 1.043 263 S CA -0.149 57.769 58.200 -0.471 0.000 1.066 263 S CB -0.025 62.635 63.200 -0.900 0.000 1.045 263 S HN 0.514 nan 8.310 nan 0.000 0.586 264 A N 2.301 125.126 122.820 0.010 0.000 1.917 264 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 264 A C 2.221 179.570 177.584 -0.391 0.000 1.182 264 A CA 1.781 53.867 52.037 0.082 0.000 0.633 264 A CB -1.635 17.690 19.000 0.542 0.000 0.819 264 A HN 0.696 nan 8.150 nan 0.000 0.448 265 G N -0.625 107.690 108.800 -0.809 0.000 2.535 265 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 265 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 265 G C 1.518 176.231 174.900 -0.312 0.000 1.122 265 G CA 0.693 45.252 45.100 -0.902 0.000 0.769 265 G HN 0.678 nan 8.290 nan 0.000 0.549 266 R N -0.180 120.256 120.500 -0.108 0.000 2.276 266 R HA 0.073 4.413 4.340 -0.000 0.000 0.203 266 R C -0.024 176.485 176.300 0.348 0.000 1.017 266 R CA 0.410 56.586 56.100 0.127 0.000 1.010 266 R CB 0.121 30.597 30.300 0.294 0.000 0.900 266 R HN 0.180 nan 8.270 nan 0.000 0.469 267 D N 0.571 121.116 120.400 0.241 0.000 2.303 267 D HA 0.053 4.693 4.640 -0.000 0.000 0.236 267 D C 0.667 177.219 176.300 0.420 0.000 1.068 267 D CA -0.596 53.582 54.000 0.297 0.000 0.830 267 D CB 1.384 42.301 40.800 0.195 0.000 1.109 267 D HN -0.188 nan 8.370 nan 0.000 0.496 268 I N 4.481 125.355 120.570 0.505 0.000 2.423 268 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 268 I C 2.061 178.506 176.117 0.546 0.000 1.151 268 I CA 1.525 63.190 61.300 0.607 0.000 1.421 268 I CB -0.301 37.933 38.000 0.391 0.000 1.079 268 I HN 0.566 nan 8.210 nan 0.000 0.431 269 A N -0.025 123.011 122.820 0.360 0.000 1.997 269 A HA -0.321 3.999 4.320 -0.000 0.000 0.221 269 A C 2.316 180.180 177.584 0.466 0.000 1.172 269 A CA 2.074 54.311 52.037 0.333 0.000 0.645 269 A CB -1.397 17.721 19.000 0.195 0.000 0.813 269 A HN 0.573 nan 8.150 nan 0.000 0.454 270 F N -0.363 119.707 119.950 0.201 0.000 2.095 270 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 270 F C 2.067 177.877 175.800 0.017 0.000 1.104 270 F CA 2.056 60.087 58.000 0.051 0.000 1.232 270 F CB -0.477 38.350 39.000 -0.289 0.000 0.987 270 F HN 0.326 nan 8.300 nan 0.000 0.475 271 Y N -0.767 119.797 120.300 0.439 0.000 2.293 271 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 271 Y C 2.736 178.785 175.900 0.250 0.000 1.137 271 Y CA 1.239 59.468 58.100 0.215 0.000 1.202 271 Y CB -1.330 37.156 38.460 0.042 0.000 0.990 271 Y HN 0.144 nan 8.280 nan 0.000 0.537 272 C N -1.101 118.510 119.300 0.518 0.000 2.440 272 C HA -0.165 4.295 4.460 -0.000 0.000 0.278 272 C C 2.677 177.980 174.990 0.523 0.000 1.295 272 C CA 1.273 60.598 59.018 0.511 0.000 1.738 272 C CB -1.241 26.834 27.740 0.560 0.000 1.987 272 C HN 0.633 nan 8.230 nan 0.000 0.492 273 H N -0.308 119.011 119.070 0.415 0.000 2.276 273 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 273 H C 2.099 177.440 175.328 0.022 0.000 1.073 273 H CA 1.423 57.635 56.048 0.273 0.000 1.311 273 H CB -0.421 29.425 29.762 0.140 0.000 1.379 273 H HN 0.524 nan 8.280 nan 0.000 0.494 274 H N -0.192 118.717 119.070 -0.269 0.000 2.518 274 H HA -0.095 4.461 4.556 -0.000 0.000 0.289 274 H C 2.410 177.673 175.328 -0.107 0.000 1.051 274 H CA 1.037 56.867 56.048 -0.364 0.000 1.280 274 H CB 0.192 29.634 29.762 -0.532 0.000 1.380 274 H HN 0.327 nan 8.280 nan 0.000 0.566 275 S N 0.019 115.775 115.700 0.093 0.000 2.387 275 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 275 S C 1.995 176.620 174.600 0.041 0.000 1.026 275 S CA 0.799 59.106 58.200 0.180 0.000 0.972 275 S CB -0.030 63.346 63.200 0.294 0.000 0.814 275 S HN 0.535 nan 8.310 nan 0.000 0.477 276 N N 0.392 119.059 118.700 -0.055 0.000 2.216 276 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 276 N C 1.723 177.032 175.510 -0.335 0.000 1.017 276 N CA 1.323 54.152 53.050 -0.368 0.000 0.861 276 N CB -0.043 38.048 38.487 -0.660 0.000 0.986 276 N HN 0.263 nan 8.380 nan 0.000 0.428 277 V N 1.311 121.117 119.914 -0.180 0.000 2.282 277 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 277 V C 1.970 178.172 176.094 0.180 0.000 1.057 277 V CA 2.200 64.485 62.300 -0.025 0.000 1.032 277 V CB -0.705 30.874 31.823 -0.406 0.000 0.645 277 V HN 0.371 nan 8.190 nan 0.000 0.447 278 D N -0.422 120.049 120.400 0.119 0.000 2.144 278 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 278 D C 2.362 178.708 176.300 0.077 0.000 0.978 278 D CA 1.094 55.267 54.000 0.290 0.000 0.833 278 D CB -0.160 40.827 40.800 0.311 0.000 0.961 278 D HN 0.257 nan 8.370 nan 0.000 0.470 279 R N -0.536 119.723 120.500 -0.402 0.000 2.120 279 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 279 R C 1.780 177.903 176.300 -0.294 0.000 1.123 279 R CA 0.993 56.566 56.100 -0.879 0.000 0.975 279 R CB -0.022 29.374 30.300 -1.507 0.000 0.866 279 R HN 0.235 nan 8.270 nan 0.000 0.446 280 M N -0.845 118.725 119.600 -0.050 0.000 2.229 280 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 280 M C 1.759 178.241 176.300 0.303 0.000 1.063 280 M CA 0.899 56.296 55.300 0.162 0.000 1.114 280 M CB -1.140 31.630 32.600 0.282 0.000 1.387 280 M HN 0.309 nan 8.290 nan 0.000 0.420 281 W N 1.935 123.257 121.300 0.037 0.000 2.355 281 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 281 W C 2.204 178.713 176.519 -0.016 0.000 1.206 281 W CA 1.938 59.227 57.345 -0.093 0.000 1.284 281 W CB -1.122 28.179 29.460 -0.265 0.000 1.145 281 W HN 0.191 nan 8.180 nan 0.000 0.502 282 T N 1.430 115.988 114.554 0.007 0.000 2.684 282 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 282 T C 1.915 176.588 174.700 -0.046 0.000 1.036 282 T CA 2.457 64.489 62.100 -0.112 0.000 1.148 282 T CB -0.511 68.322 68.868 -0.058 0.000 0.863 282 T HN 0.027 nan 8.240 nan 0.000 0.436 283 I N -0.425 120.150 120.570 0.009 0.000 2.179 283 I HA -0.142 4.027 4.170 -0.000 0.000 0.242 283 I C 2.191 178.341 176.117 0.055 0.000 1.088 283 I CA 1.324 62.650 61.300 0.043 0.000 1.357 283 I CB -0.360 37.719 38.000 0.132 0.000 1.051 283 I HN 0.385 nan 8.210 nan 0.000 0.409 284 W N 1.566 122.769 121.300 -0.162 0.000 2.304 284 W HA -0.322 4.338 4.660 -0.000 0.000 0.315 284 W C 2.617 178.969 176.519 -0.279 0.000 1.233 284 W CA 2.022 59.162 57.345 -0.341 0.000 1.261 284 W CB -0.449 28.441 29.460 -0.951 0.000 1.150 284 W HN 0.144 nan 8.180 nan 0.000 0.494 285 Q N -0.626 119.160 119.800 -0.024 0.000 2.112 285 Q HA -0.337 4.003 4.340 -0.000 0.000 0.206 285 Q C 2.189 178.024 176.000 -0.275 0.000 0.987 285 Q CA 2.234 57.927 55.803 -0.183 0.000 0.858 285 Q CB -0.581 28.096 28.738 -0.101 0.000 0.905 285 Q HN 0.659 nan 8.270 nan 0.000 0.420 286 Q N -0.011 119.671 119.800 -0.196 0.000 2.403 286 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 286 Q C 0.032 175.919 176.000 -0.188 0.000 0.932 286 Q CA -0.009 55.691 55.803 -0.172 0.000 0.945 286 Q CB 0.109 28.777 28.738 -0.117 0.000 1.045 286 Q HN 0.258 nan 8.270 nan 0.000 0.511 287 L N 2.379 123.449 121.223 -0.255 0.000 2.325 287 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 287 L C 0.135 176.845 176.870 -0.265 0.000 1.089 287 L CA 0.189 54.894 54.840 -0.225 0.000 0.836 287 L CB 0.458 42.402 42.059 -0.191 0.000 1.184 287 L HN 0.481 nan 8.230 nan 0.000 0.444 295 D N -0.287 120.249 120.400 0.228 0.000 2.332 295 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 295 D C -0.702 175.662 176.300 0.107 0.000 1.050 295 D CA -0.184 53.992 54.000 0.293 0.000 0.970 295 D CB 0.389 41.533 40.800 0.573 0.000 1.141 295 D HN -0.079 nan 8.370 nan 0.000 0.485 296 Y N 0.222 120.395 120.300 -0.212 0.000 2.788 296 Y HA -0.002 4.548 4.550 -0.000 0.000 0.341 296 Y C 2.063 178.029 175.900 0.109 0.000 1.258 296 Y CA 0.442 58.410 58.100 -0.219 0.000 1.503 296 Y CB 0.360 38.335 38.460 -0.809 0.000 1.325 296 Y HN 0.368 nan 8.280 nan 0.000 0.614 297 T N -2.723 112.041 114.554 0.350 0.000 3.023 297 T HA 0.141 4.491 4.350 -0.000 0.000 0.253 297 T C -0.119 174.743 174.700 0.270 0.000 1.038 297 T CA -0.261 62.015 62.100 0.293 0.000 0.962 297 T CB -0.281 68.707 68.868 0.200 0.000 1.018 297 T HN 0.440 nan 8.240 nan 0.000 0.521 298 D N 2.591 123.153 120.400 0.270 0.000 2.581 298 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 298 D C 0.959 177.370 176.300 0.185 0.000 1.145 298 D CA 0.287 54.413 54.000 0.210 0.000 0.866 298 D CB 0.802 41.726 40.800 0.207 0.000 1.151 298 D HN 0.109 nan 8.370 nan 0.000 0.500 299 S N 1.582 117.367 115.700 0.143 0.000 2.423 299 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 299 S C 1.170 175.814 174.600 0.073 0.000 1.014 299 S CA 0.603 58.864 58.200 0.101 0.000 0.965 299 S CB 0.046 63.293 63.200 0.078 0.000 0.785 299 S HN 0.483 nan 8.310 nan 0.000 0.495 300 D N -0.397 120.068 120.400 0.108 0.000 2.348 300 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 300 D C 1.125 177.449 176.300 0.040 0.000 0.970 300 D CA 0.343 54.410 54.000 0.112 0.000 0.889 300 D CB -0.001 40.923 40.800 0.207 0.000 0.912 300 D HN 0.556 nan 8.370 nan 0.000 0.524 301 W N 0.907 121.965 121.300 -0.404 0.000 2.674 301 W HA 0.092 4.752 4.660 -0.000 0.000 0.298 301 W C 1.817 178.112 176.519 -0.373 0.000 1.115 301 W CA 0.415 57.238 57.345 -0.870 0.000 1.532 301 W CB -0.658 27.961 29.460 -1.402 0.000 1.142 301 W HN -0.193 nan 8.180 nan 0.000 0.528 302 L N 1.649 122.787 121.223 -0.143 0.000 2.137 302 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 302 L C 1.527 178.287 176.870 -0.184 0.000 1.085 302 L CA 1.542 56.251 54.840 -0.217 0.000 0.760 302 L CB -0.861 41.193 42.059 -0.009 0.000 0.893 302 L HN 0.159 nan 8.230 nan 0.000 0.434 303 N N -0.445 118.178 118.700 -0.128 0.000 2.236 303 N HA 0.173 4.913 4.740 -0.000 0.000 0.196 303 N C 0.609 176.025 175.510 -0.157 0.000 1.114 303 N CA 0.340 53.325 53.050 -0.107 0.000 0.859 303 N CB 0.267 38.723 38.487 -0.051 0.000 0.982 303 N HN 0.168 nan 8.380 nan 0.000 0.493 304 A N 0.498 123.188 122.820 -0.216 0.000 2.492 304 A HA 0.350 4.670 4.320 -0.000 0.000 0.236 304 A C 0.478 177.802 177.584 -0.434 0.000 1.078 304 A CA 0.651 52.525 52.037 -0.272 0.000 0.773 304 A CB 0.255 19.102 19.000 -0.255 0.000 1.023 304 A HN 0.089 nan 8.150 nan 0.000 0.504 305 T N 0.308 114.540 114.554 -0.537 0.000 2.900 305 T HA 0.657 5.007 4.350 -0.000 0.000 0.303 305 T C -1.333 172.943 174.700 -0.706 0.000 1.142 305 T CA -0.128 61.630 62.100 -0.570 0.000 1.007 305 T CB 0.525 69.230 68.868 -0.272 0.000 1.156 305 T HN 0.419 nan 8.240 nan 0.000 0.490 306 F N 1.232 121.084 119.950 -0.164 0.000 2.593 306 F HA 0.783 5.310 4.527 -0.000 0.000 0.320 306 F C -0.589 174.988 175.800 -0.372 0.000 1.060 306 F CA -1.185 56.648 58.000 -0.278 0.000 0.940 306 F CB 1.428 40.199 39.000 -0.382 0.000 1.268 306 F HN 0.294 nan 8.300 nan 0.000 0.475 307 L N 1.990 123.071 121.223 -0.238 0.000 2.333 307 L HA 0.743 5.083 4.340 -0.000 0.000 0.280 307 L C -1.709 174.825 176.870 -0.561 0.000 1.004 307 L CA -0.046 54.608 54.840 -0.311 0.000 0.820 307 L CB 0.779 42.701 42.059 -0.229 0.000 1.247 307 L HN 0.517 nan 8.230 nan 0.000 0.416 308 F N 2.768 122.584 119.950 -0.225 0.000 2.706 308 F HA 0.513 5.040 4.527 -0.000 0.000 0.328 308 F C -1.172 174.321 175.800 -0.510 0.000 1.123 308 F CA -0.648 57.178 58.000 -0.291 0.000 0.978 308 F CB 1.428 40.121 39.000 -0.512 0.000 1.404 308 F HN 0.149 nan 8.300 nan 0.000 0.497 309 Y N 0.981 121.207 120.300 -0.123 0.000 2.364 309 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 309 Y C -0.109 175.578 175.900 -0.354 0.000 0.975 309 Y CA -1.081 56.925 58.100 -0.157 0.000 1.089 309 Y CB 1.081 39.535 38.460 -0.010 0.000 1.192 309 Y HN 0.519 nan 8.280 nan 0.000 0.454 310 D N 0.857 121.179 120.400 -0.130 0.000 2.447 310 D HA -0.009 4.631 4.640 -0.000 0.000 0.265 310 D C 1.087 177.501 176.300 0.190 0.000 1.250 310 D CA -0.362 53.660 54.000 0.038 0.000 1.046 310 D CB 0.476 41.459 40.800 0.303 0.000 1.095 310 D HN 0.595 nan 8.370 nan 0.000 0.555 311 E N 0.252 120.603 120.200 0.251 0.000 2.265 311 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 311 E C 0.453 177.122 176.600 0.115 0.000 0.996 311 E CA 1.106 57.594 56.400 0.146 0.000 0.832 311 E CB -0.863 28.903 29.700 0.109 0.000 0.756 311 E HN 0.609 nan 8.360 nan 0.000 0.491 312 N N 0.189 118.976 118.700 0.144 0.000 2.398 312 N HA 0.158 4.898 4.740 -0.000 0.000 0.188 312 N C 0.711 176.294 175.510 0.121 0.000 1.122 312 N CA 0.489 53.611 53.050 0.119 0.000 0.866 312 N CB 0.660 39.224 38.487 0.129 0.000 0.970 312 N HN 0.390 nan 8.380 nan 0.000 0.462 313 G N 0.308 109.199 108.800 0.151 0.000 2.132 313 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 313 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 313 G C -0.148 174.934 174.900 0.303 0.000 0.989 313 G CA -0.295 44.916 45.100 0.186 0.000 0.676 313 G HN 0.209 nan 8.290 nan 0.000 0.522 314 Q N 0.264 120.211 119.800 0.244 0.000 2.230 314 Q HA 0.733 5.073 4.340 -0.000 0.000 0.253 314 Q C 0.454 176.462 176.000 0.013 0.000 0.919 314 Q CA 0.243 56.147 55.803 0.167 0.000 0.908 314 Q CB 1.439 30.252 28.738 0.125 0.000 1.245 314 Q HN 0.899 nan 8.270 nan 0.000 0.437 315 A N 2.760 125.474 122.820 -0.176 0.000 2.450 315 A HA 0.463 4.783 4.320 -0.000 0.000 0.255 315 A C -0.618 176.811 177.584 -0.259 0.000 1.096 315 A CA -0.267 51.434 52.037 -0.559 0.000 0.778 315 A CB 0.574 19.307 19.000 -0.444 0.000 1.031 315 A HN 0.460 nan 8.150 nan 0.000 0.494 316 V N 3.186 122.932 119.914 -0.280 0.000 2.709 316 V HA 0.434 4.554 4.120 -0.000 0.000 0.308 316 V C -0.315 175.702 176.094 -0.128 0.000 1.062 316 V CA -0.790 61.442 62.300 -0.114 0.000 0.901 316 V CB 2.106 33.900 31.823 -0.048 0.000 1.003 316 V HN 0.938 nan 8.190 nan 0.000 0.425 317 K N 4.362 124.731 120.400 -0.051 0.000 2.281 317 K HA 0.676 4.996 4.320 -0.000 0.000 0.272 317 K C -1.320 175.245 176.600 -0.058 0.000 1.048 317 K CA -0.308 55.932 56.287 -0.078 0.000 0.898 317 K CB 1.605 34.067 32.500 -0.063 0.000 1.128 317 K HN 0.494 nan 8.250 nan 0.000 0.460 318 V N 5.070 124.884 119.914 -0.167 0.000 2.547 318 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 318 V C -0.441 175.489 176.094 -0.273 0.000 1.040 318 V CA -0.747 61.330 62.300 -0.373 0.000 0.913 318 V CB 1.753 33.051 31.823 -0.875 0.000 0.992 318 V HN 0.817 nan 8.190 nan 0.000 0.449 319 R N 4.320 124.749 120.500 -0.118 0.000 2.637 319 R HA 0.593 4.933 4.340 -0.000 0.000 0.291 319 R C 0.349 176.762 176.300 0.189 0.000 0.963 319 R CA -0.793 55.288 56.100 -0.032 0.000 0.901 319 R CB 1.454 31.733 30.300 -0.035 0.000 1.160 319 R HN 0.543 nan 8.270 nan 0.000 0.457 320 I N 2.001 122.603 120.570 0.054 0.000 2.248 320 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 320 I C 2.293 178.378 176.117 -0.054 0.000 1.107 320 I CA 2.009 63.347 61.300 0.063 0.000 1.373 320 I CB -0.495 37.261 38.000 -0.407 0.000 1.055 320 I HN 1.056 nan 8.210 nan 0.000 0.418 321 G N 0.402 109.142 108.800 -0.099 0.000 2.485 321 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 321 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 321 G C 1.124 176.030 174.900 0.009 0.000 1.115 321 G CA 1.042 46.098 45.100 -0.073 0.000 0.751 321 G HN 0.354 nan 8.290 nan 0.000 0.567 322 D N -0.178 120.299 120.400 0.128 0.000 2.350 322 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 322 D C 2.297 178.563 176.300 -0.057 0.000 1.031 322 D CA 0.877 54.952 54.000 0.124 0.000 0.861 322 D CB 0.240 41.232 40.800 0.319 0.000 0.926 322 D HN 0.462 nan 8.370 nan 0.000 0.520 323 S N -0.156 115.480 115.700 -0.106 0.000 2.622 323 S HA 0.101 4.571 4.470 -0.000 0.000 0.236 323 S C 1.218 175.649 174.600 -0.282 0.000 0.956 323 S CA -0.300 57.645 58.200 -0.426 0.000 0.971 323 S CB -0.040 62.807 63.200 -0.588 0.000 0.782 323 S HN -0.058 nan 8.310 nan 0.000 0.468 324 L N 1.422 122.519 121.223 -0.210 0.000 2.592 324 L HA 0.456 4.796 4.340 -0.000 0.000 0.227 324 L C 0.174 176.823 176.870 -0.368 0.000 1.127 324 L CA 0.603 55.300 54.840 -0.239 0.000 0.884 324 L CB 0.011 42.060 42.059 -0.018 0.000 1.065 324 L HN 0.345 nan 8.230 nan 0.000 0.457 325 D N -1.377 118.809 120.400 -0.356 0.000 2.476 325 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 325 D C 0.751 176.788 176.300 -0.438 0.000 1.291 325 D CA -0.100 53.688 54.000 -0.352 0.000 0.939 325 D CB 0.988 41.645 40.800 -0.238 0.000 1.221 325 D HN 0.167 nan 8.370 nan 0.000 0.567 326 N N 2.619 120.990 118.700 -0.548 0.000 2.120 326 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 326 N C 1.338 176.383 175.510 -0.775 0.000 1.024 326 N CA 1.088 53.606 53.050 -0.886 0.000 0.852 326 N CB -0.056 37.763 38.487 -1.113 0.000 1.003 326 N HN 0.345 nan 8.380 nan 0.000 0.424 327 Q N 0.480 119.983 119.800 -0.496 0.000 2.112 327 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 327 Q C 1.778 177.632 176.000 -0.243 0.000 0.987 327 Q CA 1.413 57.021 55.803 -0.324 0.000 0.858 327 Q CB -0.216 28.388 28.738 -0.223 0.000 0.905 327 Q HN 0.548 nan 8.270 nan 0.000 0.420 328 K N 0.157 120.415 120.400 -0.237 0.000 2.211 328 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 328 K C 1.864 178.381 176.600 -0.138 0.000 1.050 328 K CA 0.853 57.043 56.287 -0.162 0.000 0.945 328 K CB 0.059 32.470 32.500 -0.148 0.000 0.732 328 K HN 0.211 nan 8.250 nan 0.000 0.451 329 M N -0.773 118.698 119.600 -0.216 0.000 2.618 329 M HA 0.074 4.554 4.480 -0.000 0.000 0.240 329 M C 0.811 177.185 176.300 0.123 0.000 1.123 329 M CA 0.761 56.009 55.300 -0.087 0.000 1.060 329 M CB 0.637 33.103 32.600 -0.223 0.000 1.535 329 M HN 0.376 nan 8.290 nan 0.000 0.507 330 G N 1.058 109.842 108.800 -0.027 0.000 2.141 330 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 330 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 330 G C -0.348 174.583 174.900 0.051 0.000 0.984 330 G CA 0.180 45.297 45.100 0.028 0.000 0.660 330 G HN 0.626 nan 8.290 nan 0.000 0.525 331 Y N -1.142 119.085 120.300 -0.123 0.000 2.625 331 Y HA 0.835 5.385 4.550 -0.000 0.000 0.338 331 Y C -0.519 175.224 175.900 -0.261 0.000 1.123 331 Y CA -1.085 56.895 58.100 -0.199 0.000 1.046 331 Y CB 1.250 39.569 38.460 -0.236 0.000 1.299 331 Y HN 0.451 nan 8.280 nan 0.000 0.464 332 K N 0.302 120.623 120.400 -0.131 0.000 2.548 332 K HA 0.495 4.815 4.320 -0.000 0.000 0.282 332 K C -2.174 174.186 176.600 -0.401 0.000 1.006 332 K CA -0.947 55.180 56.287 -0.267 0.000 0.892 332 K CB 1.913 34.319 32.500 -0.156 0.000 1.499 332 K HN 0.749 nan 8.250 nan 0.000 0.433 333 Y N 0.346 120.649 120.300 0.005 0.000 2.453 333 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 333 Y C 0.589 176.520 175.900 0.053 0.000 1.186 333 Y CA -0.500 57.596 58.100 -0.007 0.000 1.200 333 Y CB 1.753 40.051 38.460 -0.271 0.000 1.247 333 Y HN 0.790 nan 8.280 nan 0.000 0.482 334 A N 1.883 124.912 122.820 0.349 0.000 2.407 334 A HA 0.267 4.587 4.320 -0.000 0.000 0.248 334 A C -0.268 177.452 177.584 0.228 0.000 1.082 334 A CA -0.734 51.450 52.037 0.246 0.000 0.785 334 A CB -0.016 19.130 19.000 0.245 0.000 1.020 334 A HN 0.778 nan 8.150 nan 0.000 0.489 335 K N 1.376 121.851 120.400 0.125 0.000 2.363 335 K HA 0.304 4.624 4.320 -0.000 0.000 0.289 335 K C -0.519 176.149 176.600 0.114 0.000 1.063 335 K CA 0.672 57.014 56.287 0.091 0.000 0.967 335 K CB 0.363 32.888 32.500 0.043 0.000 0.987 335 K HN 0.620 nan 8.250 nan 0.000 0.473 336 T N 4.444 119.077 114.554 0.132 0.000 2.916 336 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 336 T C -2.566 172.190 174.700 0.092 0.000 1.031 336 T CA -1.748 60.444 62.100 0.153 0.000 0.993 336 T CB 1.556 70.602 68.868 0.297 0.000 1.045 336 T HN 0.266 nan 8.240 nan 0.000 0.454 337 P HA 0.059 nan 4.420 nan 0.000 0.264 337 P C -0.703 176.577 177.300 -0.033 0.000 1.173 337 P CA -0.239 62.864 63.100 0.006 0.000 0.761 337 P CB 0.370 32.088 31.700 0.031 0.000 0.794 338 L N 5.420 126.535 121.223 -0.181 0.000 2.843 338 L HA 0.192 4.532 4.340 -0.000 0.000 0.234 338 L C -1.207 175.337 176.870 -0.544 0.000 1.264 338 L CA -1.403 53.154 54.840 -0.471 0.000 1.052 338 L CB 0.308 41.976 42.059 -0.653 0.000 1.372 338 L HN 0.350 nan 8.230 nan 0.000 0.466 339 P HA -0.183 nan 4.420 nan 0.000 0.221 339 P C 1.423 178.671 177.300 -0.087 0.000 1.145 339 P CA 1.241 64.267 63.100 -0.124 0.000 0.795 339 P CB -0.089 31.621 31.700 0.017 0.000 0.775 340 W N -0.709 120.633 121.300 0.070 0.000 3.077 340 W HA 0.226 4.886 4.660 -0.000 0.000 0.245 340 W C 0.358 176.953 176.519 0.127 0.000 1.316 340 W CA -0.471 56.931 57.345 0.095 0.000 1.537 340 W CB -1.222 28.323 29.460 0.142 0.000 1.131 340 W HN -0.134 nan 8.180 nan 0.000 0.695 341 L N 0.000 121.080 121.223 -0.238 0.000 2.949 341 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 341 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 341 L CB 0.000 41.813 42.059 -0.410 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502