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 1rm5_1_O DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDAAX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.499 176.600 -0.168 0.000 0.988 0 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 0 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 1 L N 3.006 124.114 121.223 -0.192 0.000 2.367 1 L HA 0.400 4.740 4.340 0.000 0.000 0.275 1 L C -0.503 176.241 176.870 -0.210 0.000 1.129 1 L CA 0.351 55.021 54.840 -0.283 0.000 0.839 1 L CB 0.833 42.726 42.059 -0.277 0.000 1.133 1 L HN 0.115 nan 8.230 nan 0.000 0.453 2 K N 3.705 123.964 120.400 -0.235 0.000 2.284 2 K HA 0.428 4.748 4.320 0.000 0.000 0.287 2 K C -1.266 175.225 176.600 -0.182 0.000 1.081 2 K CA -0.383 55.801 56.287 -0.171 0.000 0.910 2 K CB 0.587 32.995 32.500 -0.154 0.000 1.088 2 K HN 0.470 nan 8.250 nan 0.000 0.478 3 V N 2.820 122.650 119.914 -0.142 0.000 2.513 3 V HA 0.615 4.735 4.120 0.000 0.000 0.299 3 V C -0.314 175.665 176.094 -0.192 0.000 1.035 3 V CA -0.902 61.307 62.300 -0.151 0.000 0.889 3 V CB 1.578 33.374 31.823 -0.044 0.000 0.988 3 V HN 0.857 nan 8.190 nan 0.000 0.440 4 A N 5.314 127.941 122.820 -0.322 0.000 2.365 4 A HA 0.891 5.211 4.320 0.000 0.000 0.318 4 A C -0.878 176.523 177.584 -0.305 0.000 1.091 4 A CA -0.580 51.213 52.037 -0.406 0.000 0.763 4 A CB 0.993 19.433 19.000 -0.934 0.000 1.248 4 A HN 0.756 nan 8.150 nan 0.000 0.442 5 I N 2.524 123.002 120.570 -0.153 0.000 2.339 5 I HA 0.256 4.426 4.170 0.000 0.000 0.290 5 I C 0.011 176.149 176.117 0.035 0.000 0.994 5 I CA -0.312 60.943 61.300 -0.075 0.000 1.191 5 I CB 1.483 39.514 38.000 0.051 0.000 1.343 5 I HN 0.690 nan 8.210 nan 0.000 0.458 6 N N 5.768 124.497 118.700 0.048 0.000 2.501 6 N HA 0.428 5.168 4.740 0.000 0.000 0.245 6 N C -0.364 175.265 175.510 0.198 0.000 0.974 6 N CA -0.034 53.130 53.050 0.190 0.000 0.941 6 N CB 1.328 39.962 38.487 0.245 0.000 1.122 6 N HN 0.935 nan 8.380 nan 0.000 0.507 7 G N 3.280 112.215 108.800 0.225 0.000 3.035 7 G HA2 -0.200 3.760 3.960 0.000 0.000 0.674 7 G HA3 -0.200 3.760 3.960 0.000 0.000 0.674 7 G C -0.827 174.240 174.900 0.278 0.000 1.159 7 G CA -0.789 44.444 45.100 0.221 0.000 1.098 7 G HN 0.536 nan 8.290 nan 0.000 0.473 8 F N 3.667 123.671 119.950 0.090 0.000 2.894 8 F HA 0.527 5.054 4.527 0.000 0.000 0.310 8 F C 1.189 177.039 175.800 0.083 0.000 1.204 8 F CA -0.144 57.907 58.000 0.085 0.000 1.290 8 F CB -0.070 38.984 39.000 0.089 0.000 1.317 8 F HN 0.614 nan 8.300 nan 0.000 0.545 9 G N 0.909 109.739 108.800 0.050 0.000 2.714 9 G HA2 0.138 4.098 3.960 0.000 0.000 0.197 9 G HA3 0.138 4.098 3.960 0.000 0.000 0.197 9 G C 1.117 175.974 174.900 -0.072 0.000 1.449 9 G CA -0.347 44.750 45.100 -0.005 0.000 1.065 9 G HN 0.109 nan 8.290 nan 0.000 0.575 10 R N -0.695 119.797 120.500 -0.014 0.000 2.083 10 R HA -0.050 4.290 4.340 0.000 0.000 0.237 10 R C 2.409 178.718 176.300 0.016 0.000 1.137 10 R CA 0.855 56.952 56.100 -0.005 0.000 0.951 10 R CB -0.913 29.408 30.300 0.035 0.000 0.851 10 R HN 0.393 nan 8.270 nan 0.000 0.434 11 I N -0.167 120.436 120.570 0.054 0.000 2.353 11 I HA -0.071 4.099 4.170 0.000 0.000 0.248 11 I C 2.372 178.547 176.117 0.096 0.000 1.119 11 I CA 1.311 62.675 61.300 0.107 0.000 1.417 11 I CB -1.752 36.337 38.000 0.147 0.000 1.078 11 I HN 0.194 nan 8.210 nan 0.000 0.421 12 G N 1.154 109.987 108.800 0.054 0.000 2.440 12 G HA2 -0.233 3.728 3.960 0.000 0.000 0.218 12 G HA3 -0.233 3.728 3.960 0.000 0.000 0.218 12 G C 1.878 176.796 174.900 0.029 0.000 1.154 12 G CA 0.353 45.511 45.100 0.097 0.000 0.767 12 G HN 0.329 nan 8.290 nan 0.000 0.552 13 R N -0.031 120.300 120.500 -0.283 0.000 2.093 13 R HA 0.038 4.378 4.340 0.000 0.000 0.224 13 R C 2.368 178.593 176.300 -0.125 0.000 1.101 13 R CA 1.069 56.919 56.100 -0.416 0.000 0.979 13 R CB -0.387 29.554 30.300 -0.598 0.000 0.877 13 R HN 0.279 nan 8.270 nan 0.000 0.441 14 N N 0.723 119.406 118.700 -0.027 0.000 2.188 14 N HA -0.153 4.587 4.740 0.000 0.000 0.184 14 N C 1.378 176.867 175.510 -0.033 0.000 1.018 14 N CA 0.965 54.035 53.050 0.032 0.000 0.858 14 N CB -0.236 38.316 38.487 0.107 0.000 0.989 14 N HN 0.095 nan 8.380 nan 0.000 0.426 15 F N 1.176 121.069 119.950 -0.096 0.000 2.095 15 F HA -0.143 4.384 4.527 0.000 0.000 0.298 15 F C 2.008 177.768 175.800 -0.068 0.000 1.104 15 F CA 1.097 59.036 58.000 -0.101 0.000 1.232 15 F CB -0.375 38.603 39.000 -0.036 0.000 0.987 15 F HN 0.039 nan 8.300 nan 0.000 0.475 16 L N 1.412 122.690 121.223 0.091 0.000 2.046 16 L HA -0.123 4.217 4.340 0.000 0.000 0.208 16 L C 1.013 177.840 176.870 -0.071 0.000 1.077 16 L CA 1.644 56.508 54.840 0.039 0.000 0.747 16 L CB -1.129 41.091 42.059 0.269 0.000 0.896 16 L HN 0.145 nan 8.230 nan 0.000 0.432 17 R N -0.081 120.340 120.500 -0.131 0.000 3.152 17 R HA -0.026 4.314 4.340 0.000 0.000 0.209 17 R C 0.465 176.734 176.300 -0.052 0.000 1.649 17 R CA 0.621 56.626 56.100 -0.159 0.000 1.185 17 R CB -0.569 29.570 30.300 -0.268 0.000 1.258 17 R HN 0.442 nan 8.270 nan 0.000 0.656 18 H N -0.518 118.503 119.070 -0.082 0.000 4.668 18 H HA -0.188 4.368 4.556 0.000 0.000 0.095 18 H C 1.422 176.785 175.328 0.057 0.000 0.599 18 H CA 1.665 57.740 56.048 0.045 0.000 1.148 18 H CB -1.223 28.669 29.762 0.217 0.000 0.502 18 H HN 0.594 nan 8.280 nan 0.000 0.702 19 G N 1.250 110.101 108.800 0.084 0.000 2.813 19 G HA2 0.037 3.997 3.960 0.000 0.000 0.209 19 G HA3 0.037 3.997 3.960 0.000 0.000 0.209 19 G C 0.574 175.461 174.900 -0.022 0.000 1.150 19 G CA 0.124 45.258 45.100 0.056 0.000 0.785 19 G HN 0.182 nan 8.290 nan 0.000 0.535 20 R N 0.729 121.187 120.500 -0.070 0.000 2.582 20 R HA 0.379 4.719 4.340 0.000 0.000 0.271 20 R C -0.141 176.110 176.300 -0.081 0.000 1.078 20 R CA -0.085 55.969 56.100 -0.076 0.000 1.127 20 R CB 0.751 30.991 30.300 -0.101 0.000 1.038 20 R HN 0.138 nan 8.270 nan 0.000 0.500 21 K N 1.538 121.901 120.400 -0.061 0.000 2.159 21 K HA 0.121 4.441 4.320 0.000 0.000 0.266 21 K C -0.673 175.895 176.600 -0.054 0.000 0.975 21 K CA -0.584 55.669 56.287 -0.058 0.000 0.865 21 K CB 1.005 33.480 32.500 -0.041 0.000 1.087 21 K HN 0.485 nan 8.250 nan 0.000 0.446 22 D N 1.334 121.701 120.400 -0.054 0.000 2.737 22 D HA -0.159 4.481 4.640 0.000 0.000 0.238 22 D C -0.577 175.692 176.300 -0.050 0.000 1.157 22 D CA 0.852 54.824 54.000 -0.047 0.000 0.694 22 D CB -0.724 40.054 40.800 -0.037 0.000 1.021 22 D HN 0.449 nan 8.370 nan 0.000 0.420 23 S N 0.924 116.588 115.700 -0.060 0.000 2.565 23 S HA 0.392 4.863 4.470 0.000 0.000 0.274 23 S C -0.890 173.676 174.600 -0.057 0.000 1.309 23 S CA -1.016 57.146 58.200 -0.064 0.000 1.043 23 S CB 1.495 64.647 63.200 -0.080 0.000 0.939 23 S HN 0.061 nan 8.310 nan 0.000 0.504 24 P HA 0.231 nan 4.420 nan 0.000 0.257 24 P C -0.503 176.757 177.300 -0.066 0.000 1.281 24 P CA 0.134 63.201 63.100 -0.055 0.000 0.826 24 P CB 0.004 31.677 31.700 -0.045 0.000 1.237 25 L N 0.180 121.367 121.223 -0.060 0.000 2.331 25 L HA 0.528 4.868 4.340 0.000 0.000 0.275 25 L C -0.165 176.676 176.870 -0.047 0.000 1.022 25 L CA -0.688 54.119 54.840 -0.054 0.000 0.812 25 L CB 1.496 43.540 42.059 -0.025 0.000 1.257 25 L HN -0.248 nan 8.230 nan 0.000 0.435 26 D N 1.565 121.936 120.400 -0.048 0.000 2.421 26 D HA 0.286 4.926 4.640 0.000 0.000 0.254 26 D C -0.969 175.318 176.300 -0.022 0.000 1.238 26 D CA -0.330 53.649 54.000 -0.035 0.000 0.919 26 D CB 1.689 42.458 40.800 -0.050 0.000 1.152 26 D HN 0.077 nan 8.370 nan 0.000 0.552 27 V N 4.638 124.560 119.914 0.014 0.000 2.415 27 V HA 0.100 4.220 4.120 0.000 0.000 0.267 27 V C 1.619 177.718 176.094 0.009 0.000 1.042 27 V CA -0.056 62.264 62.300 0.032 0.000 1.000 27 V CB 0.822 32.705 31.823 0.100 0.000 1.015 27 V HN 0.593 nan 8.190 nan 0.000 0.478 28 V N 3.288 123.189 119.914 -0.021 0.000 3.621 28 V HA 0.460 4.580 4.120 0.000 0.000 0.263 28 V C 0.405 176.493 176.094 -0.010 0.000 1.272 28 V CA 0.262 62.552 62.300 -0.017 0.000 1.080 28 V CB 0.872 32.679 31.823 -0.026 0.000 0.816 28 V HN 0.518 nan 8.190 nan 0.000 0.451 29 V N 0.247 120.146 119.914 -0.025 0.000 3.120 29 V HA 0.651 4.771 4.120 0.000 0.000 0.303 29 V C -1.852 174.234 176.094 -0.014 0.000 1.238 29 V CA -0.718 61.584 62.300 0.004 0.000 1.008 29 V CB 2.575 34.446 31.823 0.080 0.000 1.064 29 V HN 0.308 nan 8.190 nan 0.000 0.434 30 I N 4.000 124.565 120.570 -0.008 0.000 2.533 30 I HA 0.459 4.629 4.170 0.000 0.000 0.290 30 I C -0.996 175.147 176.117 0.044 0.000 1.056 30 I CA -0.670 60.598 61.300 -0.053 0.000 1.057 30 I CB 2.198 40.005 38.000 -0.321 0.000 1.240 30 I HN 0.670 nan 8.210 nan 0.000 0.423 31 N N 4.525 123.306 118.700 0.135 0.000 2.546 31 N HA 0.214 4.954 4.740 0.000 0.000 0.238 31 N C -1.455 174.130 175.510 0.126 0.000 0.984 31 N CA -0.198 52.950 53.050 0.162 0.000 0.935 31 N CB 0.737 39.385 38.487 0.268 0.000 1.122 31 N HN 0.447 nan 8.380 nan 0.000 0.510 32 D N 2.115 122.563 120.400 0.079 0.000 2.469 32 D HA 0.143 4.783 4.640 0.000 0.000 0.251 32 D C 0.647 177.004 176.300 0.095 0.000 1.173 32 D CA -0.403 53.664 54.000 0.111 0.000 0.882 32 D CB 1.094 41.948 40.800 0.091 0.000 1.129 32 D HN 0.566 nan 8.370 nan 0.000 0.549 33 T N 0.328 114.944 114.554 0.104 0.000 3.139 33 T HA 0.143 4.494 4.350 0.000 0.000 0.267 33 T C 1.129 175.874 174.700 0.075 0.000 1.164 33 T CA 0.178 62.325 62.100 0.080 0.000 1.075 33 T CB -0.024 68.891 68.868 0.080 0.000 0.904 33 T HN 0.306 nan 8.240 nan 0.000 0.540 37 V N 0.046 119.989 119.914 0.049 0.000 2.548 37 V HA 0.014 4.134 4.120 0.000 0.000 0.249 37 V C 2.603 178.742 176.094 0.076 0.000 1.055 37 V CA 2.639 64.968 62.300 0.049 0.000 1.065 37 V CB -0.423 31.420 31.823 0.033 0.000 0.681 37 V HN 0.620 nan 8.190 nan 0.000 0.462 38 K N 0.268 120.712 120.400 0.075 0.000 2.057 38 K HA -0.103 4.217 4.320 0.000 0.000 0.206 38 K C 2.226 178.907 176.600 0.136 0.000 1.050 38 K CA 1.823 58.163 56.287 0.090 0.000 0.935 38 K CB -0.424 32.109 32.500 0.056 0.000 0.715 38 K HN 0.631 nan 8.250 nan 0.000 0.439 39 Q N -0.373 119.506 119.800 0.132 0.000 2.119 39 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 39 Q C 2.141 178.288 176.000 0.246 0.000 0.972 39 Q CA 1.336 57.246 55.803 0.179 0.000 0.847 39 Q CB -0.206 28.620 28.738 0.146 0.000 0.903 39 Q HN 0.341 nan 8.270 nan 0.000 0.433 40 A N 0.660 123.621 122.820 0.235 0.000 1.902 40 A HA -0.204 4.116 4.320 0.000 0.000 0.217 40 A C 2.219 179.998 177.584 0.325 0.000 1.181 40 A CA 1.775 54.013 52.037 0.334 0.000 0.623 40 A CB -0.702 18.378 19.000 0.134 0.000 0.818 40 A HN 0.303 nan 8.150 nan 0.000 0.443 41 S N -1.502 114.330 115.700 0.219 0.000 2.355 41 S HA -0.220 4.250 4.470 0.000 0.000 0.222 41 S C 2.015 176.739 174.600 0.206 0.000 1.031 41 S CA 1.773 60.087 58.200 0.189 0.000 0.993 41 S CB -0.512 62.775 63.200 0.144 0.000 0.859 41 S HN 0.782 nan 8.310 nan 0.000 0.453 42 H N 1.004 120.168 119.070 0.157 0.000 2.293 42 H HA 0.101 4.657 4.556 0.000 0.000 0.300 42 H C 1.839 177.289 175.328 0.203 0.000 1.082 42 H CA 2.132 58.300 56.048 0.200 0.000 1.308 42 H CB -0.353 29.524 29.762 0.192 0.000 1.375 42 H HN 0.348 nan 8.280 nan 0.000 0.495 43 L N -0.133 121.219 121.223 0.215 0.000 2.465 43 L HA -0.064 4.276 4.340 0.000 0.000 0.224 43 L C 2.040 178.926 176.870 0.026 0.000 1.145 43 L CA 0.278 55.185 54.840 0.111 0.000 0.834 43 L CB -0.152 41.989 42.059 0.137 0.000 0.944 43 L HN 0.316 nan 8.230 nan 0.000 0.451 44 L N -0.037 121.233 121.223 0.077 0.000 2.209 44 L HA -0.076 4.264 4.340 0.000 0.000 0.207 44 L C 2.360 179.237 176.870 0.013 0.000 1.094 44 L CA 1.581 56.451 54.840 0.050 0.000 0.790 44 L CB -0.311 41.891 42.059 0.237 0.000 0.932 44 L HN -0.011 nan 8.230 nan 0.000 0.447 45 K N -0.630 119.730 120.400 -0.067 0.000 2.044 45 K HA -0.042 4.278 4.320 0.000 0.000 0.204 45 K C -0.360 175.954 176.600 -0.476 0.000 1.049 45 K CA 1.207 57.324 56.287 -0.283 0.000 0.945 45 K CB -0.258 31.908 32.500 -0.555 0.000 0.724 45 K HN 0.281 nan 8.250 nan 0.000 0.440 46 Y N 0.934 121.166 120.300 -0.114 0.000 2.331 46 Y HA 0.378 4.928 4.550 0.000 0.000 0.338 46 Y C -0.676 175.172 175.900 -0.087 0.000 0.992 46 Y CA -1.410 56.616 58.100 -0.122 0.000 1.121 46 Y CB 1.414 39.734 38.460 -0.233 0.000 1.184 46 Y HN -0.008 nan 8.280 nan 0.000 0.469 47 D N 1.103 121.546 120.400 0.072 0.000 2.788 47 D HA 0.190 4.830 4.640 0.000 0.000 0.247 47 D C 0.019 176.336 176.300 0.028 0.000 1.236 47 D CA -0.190 53.825 54.000 0.025 0.000 0.898 47 D CB 2.010 42.794 40.800 -0.028 0.000 1.401 47 D HN 0.511 nan 8.370 nan 0.000 0.549 48 S N 2.520 118.239 115.700 0.032 0.000 2.469 48 S HA -0.037 4.433 4.470 0.000 0.000 0.238 48 S C 1.758 176.361 174.600 0.004 0.000 0.998 48 S CA 0.679 58.894 58.200 0.026 0.000 0.957 48 S CB 0.265 63.487 63.200 0.038 0.000 0.764 48 S HN 0.589 nan 8.310 nan 0.000 0.514 49 I N -0.419 120.145 120.570 -0.010 0.000 3.300 49 I HA 0.141 4.311 4.170 0.000 0.000 0.279 49 I C 1.389 177.467 176.117 -0.064 0.000 1.172 49 I CA 0.529 61.809 61.300 -0.034 0.000 1.431 49 I CB 0.130 38.114 38.000 -0.028 0.000 1.240 49 I HN 0.152 nan 8.210 nan 0.000 0.453 50 L N 0.491 121.672 121.223 -0.068 0.000 2.529 50 L HA 0.341 4.681 4.340 0.000 0.000 0.223 50 L C 1.033 177.847 176.870 -0.093 0.000 1.113 50 L CA 0.253 55.022 54.840 -0.119 0.000 0.861 50 L CB -0.382 41.600 42.059 -0.129 0.000 1.012 50 L HN 0.409 nan 8.230 nan 0.000 0.461 51 G N 0.011 108.785 108.800 -0.043 0.000 2.728 51 G HA2 -0.218 3.742 3.960 0.000 0.000 0.294 51 G HA3 -0.218 3.742 3.960 0.000 0.000 0.294 51 G C -0.254 174.654 174.900 0.015 0.000 1.342 51 G CA -0.608 44.485 45.100 -0.011 0.000 0.866 51 G HN -0.028 nan 8.290 nan 0.000 0.534 52 T N 1.393 115.974 114.554 0.046 0.000 2.870 52 T HA 0.394 4.744 4.350 0.000 0.000 0.300 52 T C 0.331 175.077 174.700 0.078 0.000 0.989 52 T CA 0.059 62.185 62.100 0.044 0.000 1.139 52 T CB 0.687 69.598 68.868 0.072 0.000 0.920 52 T HN 0.708 nan 8.240 nan 0.000 0.537 53 F N 3.720 123.585 119.950 -0.141 0.000 2.571 53 F HA 0.108 4.635 4.527 0.000 0.000 0.384 53 F C 0.735 176.475 175.800 -0.101 0.000 1.058 53 F CA -1.753 56.178 58.000 -0.114 0.000 1.200 53 F CB 0.038 38.953 39.000 -0.141 0.000 1.077 53 F HN 0.497 nan 8.300 nan 0.000 0.558 54 D N 4.974 125.445 120.400 0.117 0.000 2.608 54 D HA 0.477 5.117 4.640 0.000 0.000 0.224 54 D C -0.855 175.244 176.300 -0.335 0.000 1.123 54 D CA 0.243 54.193 54.000 -0.083 0.000 1.030 54 D CB -0.482 40.327 40.800 0.014 0.000 1.093 54 D HN 0.666 nan 8.370 nan 0.000 0.497 55 A N 2.092 124.596 122.820 -0.527 0.000 2.608 55 A HA 0.372 4.693 4.320 0.000 0.000 0.292 55 A C -1.246 176.096 177.584 -0.403 0.000 1.066 55 A CA -0.936 50.746 52.037 -0.592 0.000 0.676 55 A CB 1.206 19.485 19.000 -1.201 0.000 1.277 55 A HN 0.203 nan 8.150 nan 0.000 0.413 56 D N 1.393 121.634 120.400 -0.265 0.000 2.352 56 D HA 0.442 5.082 4.640 0.000 0.000 0.245 56 D C -0.850 175.355 176.300 -0.158 0.000 1.224 56 D CA 0.475 54.378 54.000 -0.162 0.000 0.879 56 D CB 0.843 41.587 40.800 -0.094 0.000 1.057 56 D HN 0.248 nan 8.370 nan 0.000 0.491 57 V N 5.371 125.207 119.914 -0.131 0.000 2.448 57 V HA 0.491 4.611 4.120 0.000 0.000 0.295 57 V C 0.214 176.297 176.094 -0.017 0.000 1.025 57 V CA -0.644 61.614 62.300 -0.070 0.000 0.859 57 V CB 1.720 33.516 31.823 -0.045 0.000 0.988 57 V HN 0.586 nan 8.190 nan 0.000 0.431 58 K N 1.474 121.879 120.400 0.009 0.000 2.578 58 K HA 0.657 4.977 4.320 0.000 0.000 0.287 58 K C -0.205 176.419 176.600 0.040 0.000 1.010 58 K CA -0.713 55.593 56.287 0.031 0.000 0.889 58 K CB 1.850 34.363 32.500 0.022 0.000 1.514 58 K HN 0.575 nan 8.250 nan 0.000 0.424 59 T N -1.523 113.060 114.554 0.048 0.000 3.225 59 T HA 0.360 4.710 4.350 0.000 0.000 0.347 59 T C 1.342 176.060 174.700 0.030 0.000 1.254 59 T CA 0.076 62.203 62.100 0.043 0.000 0.950 59 T CB -0.544 68.353 68.868 0.049 0.000 1.873 59 T HN 0.816 nan 8.240 nan 0.000 0.563 60 G N 0.713 109.524 108.800 0.018 0.000 2.860 60 G HA2 -0.240 3.720 3.960 0.000 0.000 1.023 60 G HA3 -0.240 3.720 3.960 0.000 0.000 1.023 60 G C 0.289 175.199 174.900 0.017 0.000 1.111 60 G CA 1.065 46.174 45.100 0.016 0.000 1.000 60 G HN 0.833 nan 8.290 nan 0.000 0.981 61 D N -0.694 119.715 120.400 0.015 0.000 2.348 61 D HA 0.203 4.843 4.640 0.000 0.000 0.211 61 D C 1.675 177.984 176.300 0.015 0.000 0.998 61 D CA 1.277 55.286 54.000 0.015 0.000 0.873 61 D CB 0.349 41.156 40.800 0.013 0.000 0.925 61 D HN 0.424 nan 8.370 nan 0.000 0.524 62 S N -1.073 114.636 115.700 0.014 0.000 2.828 62 S HA 0.740 5.210 4.470 0.000 0.000 0.240 62 S C -0.162 174.445 174.600 0.011 0.000 0.912 62 S CA -0.524 57.683 58.200 0.013 0.000 1.100 62 S CB 0.362 63.569 63.200 0.013 0.000 1.271 62 S HN 0.154 nan 8.310 nan 0.000 0.476 63 A N 1.265 124.091 122.820 0.010 0.000 2.586 63 A HA 0.827 5.147 4.320 0.000 0.000 0.291 63 A C -1.245 176.345 177.584 0.009 0.000 1.062 63 A CA -0.876 51.164 52.037 0.005 0.000 0.666 63 A CB 0.587 19.592 19.000 0.009 0.000 1.281 63 A HN 1.172 nan 8.150 nan 0.000 0.421 64 I N -1.659 118.914 120.570 0.005 0.000 3.145 64 I HA 0.934 5.104 4.170 0.000 0.000 0.313 64 I C -0.350 175.776 176.117 0.016 0.000 1.122 64 I CA -0.705 60.605 61.300 0.016 0.000 0.987 64 I CB 2.460 40.473 38.000 0.022 0.000 1.236 64 I HN 0.937 nan 8.210 nan 0.000 0.453 65 S N 2.065 117.776 115.700 0.019 0.000 2.541 65 S HA 0.801 5.271 4.470 0.000 0.000 0.280 65 S C -1.054 173.547 174.600 0.002 0.000 1.112 65 S CA -0.630 57.577 58.200 0.013 0.000 0.925 65 S CB 1.880 65.084 63.200 0.007 0.000 1.067 65 S HN 0.602 nan 8.310 nan 0.000 0.479 66 V N 2.598 122.511 119.914 -0.001 0.000 2.376 66 V HA 0.420 4.540 4.120 0.000 0.000 0.287 66 V C -0.592 175.481 176.094 -0.035 0.000 1.015 66 V CA -0.566 61.704 62.300 -0.051 0.000 0.834 66 V CB 0.818 32.616 31.823 -0.042 0.000 1.001 66 V HN 1.084 nan 8.190 nan 0.000 0.428 67 D N 4.443 124.798 120.400 -0.075 0.000 2.751 67 D HA -0.208 4.432 4.640 0.000 0.000 0.233 67 D C 1.374 177.673 176.300 -0.003 0.000 1.149 67 D CA 1.969 55.948 54.000 -0.035 0.000 0.682 67 D CB -1.029 39.779 40.800 0.013 0.000 1.068 67 D HN 1.379 nan 8.370 nan 0.000 0.429 68 G N -0.263 108.533 108.800 -0.007 0.000 2.241 68 G HA2 -0.373 3.587 3.960 0.000 0.000 0.244 68 G HA3 -0.373 3.587 3.960 0.000 0.000 0.244 68 G C 0.381 175.287 174.900 0.011 0.000 0.998 68 G CA 0.526 45.627 45.100 0.002 0.000 0.621 68 G HN 0.613 nan 8.290 nan 0.000 0.519 69 K N 1.427 121.841 120.400 0.024 0.000 2.316 69 K HA 0.529 4.849 4.320 0.000 0.000 0.289 69 K C 0.383 176.998 176.600 0.025 0.000 1.070 69 K CA -0.501 55.804 56.287 0.029 0.000 0.928 69 K CB 0.755 33.285 32.500 0.051 0.000 1.039 69 K HN 0.062 nan 8.250 nan 0.000 0.480 70 V N 6.661 126.585 119.914 0.018 0.000 2.530 70 V HA 0.250 4.370 4.120 0.000 0.000 0.282 70 V C 0.313 176.416 176.094 0.014 0.000 1.048 70 V CA -0.318 61.990 62.300 0.015 0.000 0.997 70 V CB 0.754 32.584 31.823 0.011 0.000 0.987 70 V HN 0.685 nan 8.190 nan 0.000 0.477 71 I N 4.059 124.635 120.570 0.010 0.000 2.466 71 I HA 0.408 4.579 4.170 0.000 0.000 0.289 71 I C -0.115 175.999 176.117 -0.006 0.000 1.026 71 I CA -0.949 60.352 61.300 0.002 0.000 1.078 71 I CB 2.000 39.998 38.000 -0.004 0.000 1.249 71 I HN 0.509 nan 8.210 nan 0.000 0.429 72 K N 5.158 125.560 120.400 0.003 0.000 2.295 72 K HA 0.471 4.791 4.320 0.000 0.000 0.270 72 K C -1.228 175.373 176.600 0.002 0.000 1.011 72 K CA -0.052 56.242 56.287 0.012 0.000 0.953 72 K CB 1.021 33.542 32.500 0.036 0.000 0.956 72 K HN 0.383 nan 8.250 nan 0.000 0.477 73 V N 5.636 125.551 119.914 0.002 0.000 2.483 73 V HA 0.436 4.556 4.120 0.000 0.000 0.297 73 V C -0.627 175.478 176.094 0.018 0.000 1.027 73 V CA -0.783 61.511 62.300 -0.009 0.000 0.855 73 V CB 1.335 33.137 31.823 -0.036 0.000 0.995 73 V HN 0.710 nan 8.190 nan 0.000 0.424 74 V N 1.732 121.668 119.914 0.036 0.000 3.103 74 V HA 0.946 5.066 4.120 0.000 0.000 0.318 74 V C -0.191 175.919 176.094 0.026 0.000 1.114 74 V CA -0.742 61.574 62.300 0.027 0.000 1.020 74 V CB 2.199 34.034 31.823 0.019 0.000 1.085 74 V HN 0.831 nan 8.190 nan 0.000 0.446 75 S N 1.226 116.932 115.700 0.010 0.000 2.673 75 S HA 0.513 4.983 4.470 0.000 0.000 0.256 75 S C -1.585 173.016 174.600 0.002 0.000 1.141 75 S CA -0.373 57.839 58.200 0.021 0.000 1.109 75 S CB 0.295 63.511 63.200 0.026 0.000 1.101 75 S HN 1.111 nan 8.310 nan 0.000 0.471 76 D N 2.819 123.221 120.400 0.003 0.000 2.966 76 D HA 0.240 4.880 4.640 0.000 0.000 0.222 76 D C 0.905 177.216 176.300 0.018 0.000 1.292 76 D CA -0.499 53.492 54.000 -0.015 0.000 0.907 76 D CB 1.519 42.273 40.800 -0.076 0.000 1.621 76 D HN 0.683 nan 8.370 nan 0.000 0.557 77 R N 2.378 122.902 120.500 0.039 0.000 2.236 77 R HA 0.037 4.377 4.340 0.000 0.000 0.208 77 R C 0.304 176.666 176.300 0.103 0.000 1.036 77 R CA 0.208 56.364 56.100 0.093 0.000 1.001 77 R CB 0.086 30.435 30.300 0.082 0.000 0.896 77 R HN 0.013 nan 8.270 nan 0.000 0.464 78 N N 1.522 120.226 118.700 0.008 0.000 2.485 78 N HA 0.183 4.923 4.740 0.000 0.000 0.243 78 N C -2.096 173.305 175.510 -0.181 0.000 0.987 78 N CA -2.612 50.404 53.050 -0.056 0.000 0.940 78 N CB 1.869 40.323 38.487 -0.056 0.000 1.122 78 N HN -0.149 nan 8.380 nan 0.000 0.509 79 P HA -0.169 nan 4.420 nan 0.000 0.217 79 P C 1.449 178.511 177.300 -0.397 0.000 1.148 79 P CA 0.963 63.776 63.100 -0.478 0.000 0.828 79 P CB 0.228 31.352 31.700 -0.959 0.000 0.783 80 V N -2.848 116.884 119.914 -0.303 0.000 2.720 80 V HA -0.157 3.963 4.120 0.000 0.000 0.256 80 V C 1.320 177.293 176.094 -0.201 0.000 1.082 80 V CA 1.849 64.019 62.300 -0.216 0.000 1.101 80 V CB -1.724 30.009 31.823 -0.149 0.000 0.693 80 V HN 0.113 nan 8.190 nan 0.000 0.479 81 N N 0.243 118.813 118.700 -0.217 0.000 2.336 81 N HA 0.335 5.075 4.740 0.000 0.000 0.189 81 N C 0.098 175.438 175.510 -0.284 0.000 1.113 81 N CA -0.242 52.691 53.050 -0.197 0.000 0.858 81 N CB 0.106 38.506 38.487 -0.144 0.000 0.970 81 N HN 0.446 nan 8.380 nan 0.000 0.471 82 L N 1.974 122.920 121.223 -0.462 0.000 2.417 82 L HA 0.213 4.553 4.340 0.000 0.000 0.268 82 L C -1.406 175.085 176.870 -0.631 0.000 1.158 82 L CA -1.479 52.894 54.840 -0.779 0.000 0.819 82 L CB 0.444 41.592 42.059 -1.518 0.000 1.112 82 L HN -0.082 nan 8.230 nan 0.000 0.458 83 P HA -0.047 nan 4.420 nan 0.000 0.254 83 P C 0.670 178.093 177.300 0.206 0.000 1.631 83 P CA 0.228 63.270 63.100 -0.096 0.000 0.861 83 P CB -0.157 31.526 31.700 -0.028 0.000 1.663 84 W N 0.535 121.849 121.300 0.023 0.000 2.355 84 W HA -0.098 4.562 4.660 0.000 0.000 0.309 84 W C 2.506 179.039 176.519 0.024 0.000 1.206 84 W CA 0.580 57.940 57.345 0.026 0.000 1.284 84 W CB -1.083 28.404 29.460 0.044 0.000 1.145 84 W HN 0.114 nan 8.180 nan 0.000 0.502 85 G N 0.605 109.565 108.800 0.267 0.000 2.421 85 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 85 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 85 G C 0.999 175.971 174.900 0.120 0.000 1.171 85 G CA 1.525 46.720 45.100 0.158 0.000 0.775 85 G HN 0.101 nan 8.290 nan 0.000 0.543 86 D N 0.409 120.871 120.400 0.104 0.000 2.182 86 D HA -0.070 4.570 4.640 0.000 0.000 0.201 86 D C 2.471 178.823 176.300 0.085 0.000 0.986 86 D CA 0.856 54.902 54.000 0.077 0.000 0.847 86 D CB -0.200 40.632 40.800 0.054 0.000 0.942 86 D HN 0.336 nan 8.370 nan 0.000 0.467 87 M N -1.104 118.572 119.600 0.126 0.000 2.514 87 M HA 0.118 4.598 4.480 0.000 0.000 0.258 87 M C 1.059 177.402 176.300 0.072 0.000 1.119 87 M CA 0.742 56.106 55.300 0.107 0.000 1.111 87 M CB 0.588 33.283 32.600 0.158 0.000 1.390 87 M HN 0.108 nan 8.290 nan 0.000 0.475 88 G N 1.691 110.541 108.800 0.082 0.000 2.149 88 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 88 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 88 G C -0.087 174.819 174.900 0.010 0.000 1.018 88 G CA -0.592 44.537 45.100 0.048 0.000 0.728 88 G HN 0.304 nan 8.290 nan 0.000 0.508 89 I N 1.179 121.753 120.570 0.006 0.000 2.668 89 I HA 0.098 4.268 4.170 0.000 0.000 0.285 89 I C 1.093 177.157 176.117 -0.088 0.000 1.168 89 I CA 0.019 61.253 61.300 -0.110 0.000 1.424 89 I CB 0.580 38.411 38.000 -0.282 0.000 1.377 89 I HN 0.096 nan 8.210 nan 0.000 0.560 90 D N 4.605 124.922 120.400 -0.139 0.000 2.197 90 D HA 0.061 4.701 4.640 0.000 0.000 0.212 90 D C 0.410 176.697 176.300 -0.022 0.000 0.963 90 D CA 1.087 55.022 54.000 -0.108 0.000 0.864 90 D CB 0.439 40.988 40.800 -0.418 0.000 1.009 90 D HN 0.312 nan 8.370 nan 0.000 0.479 91 L N 0.582 121.724 121.223 -0.135 0.000 2.431 91 L HA 0.397 4.737 4.340 0.000 0.000 0.266 91 L C -1.425 175.294 176.870 -0.251 0.000 0.978 91 L CA -0.718 54.059 54.840 -0.104 0.000 0.822 91 L CB 2.443 44.477 42.059 -0.043 0.000 1.310 91 L HN -0.330 nan 8.230 nan 0.000 0.409 92 V N 5.756 125.504 119.914 -0.276 0.000 2.398 92 V HA 0.464 4.584 4.120 0.000 0.000 0.286 92 V C -0.146 175.768 176.094 -0.300 0.000 1.026 92 V CA -0.576 61.479 62.300 -0.409 0.000 0.868 92 V CB 1.686 33.161 31.823 -0.581 0.000 0.982 92 V HN 0.496 nan 8.190 nan 0.000 0.443 93 I N 4.102 124.482 120.570 -0.316 0.000 2.281 93 I HA 0.280 4.450 4.170 0.000 0.000 0.293 93 I C 0.367 176.365 176.117 -0.198 0.000 1.085 93 I CA -0.396 60.719 61.300 -0.308 0.000 1.257 93 I CB 0.965 38.633 38.000 -0.554 0.000 1.430 93 I HN 0.669 nan 8.210 nan 0.000 0.489 94 E N 5.296 125.433 120.200 -0.105 0.000 1.941 94 E HA 0.404 4.754 4.350 0.000 0.000 0.275 94 E C 0.686 177.328 176.600 0.070 0.000 1.113 94 E CA -0.214 56.202 56.400 0.026 0.000 0.878 94 E CB 0.519 30.286 29.700 0.111 0.000 1.070 94 E HN 0.678 nan 8.360 nan 0.000 0.399 95 G N 2.887 111.735 108.800 0.081 0.000 4.331 95 G HA2 0.007 3.967 3.960 0.000 0.000 0.299 95 G HA3 0.007 3.967 3.960 0.000 0.000 0.299 95 G C 0.791 175.757 174.900 0.109 0.000 1.158 95 G CA 0.179 45.330 45.100 0.086 0.000 0.916 95 G HN 0.543 nan 8.290 nan 0.000 0.553 96 T N -3.969 110.667 114.554 0.137 0.000 3.051 96 T HA 0.319 4.669 4.350 0.000 0.000 0.255 96 T C 2.042 176.757 174.700 0.026 0.000 1.085 96 T CA 1.111 63.273 62.100 0.103 0.000 1.109 96 T CB 0.192 69.147 68.868 0.145 0.000 0.921 96 T HN 1.228 nan 8.240 nan 0.000 0.488 97 G N 0.875 109.691 108.800 0.027 0.000 2.162 97 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 97 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 97 G C 0.859 175.706 174.900 -0.088 0.000 0.976 97 G CA 0.752 45.844 45.100 -0.013 0.000 0.655 97 G HN 1.489 nan 8.290 nan 0.000 0.533 98 V N -4.274 115.520 119.914 -0.199 0.000 3.604 98 V HA 0.673 4.793 4.120 0.000 0.000 0.277 98 V C 0.719 176.470 176.094 -0.572 0.000 1.399 98 V CA 0.296 62.337 62.300 -0.431 0.000 1.034 98 V CB -0.120 31.315 31.823 -0.646 0.000 0.824 98 V HN 0.309 nan 8.190 nan 0.000 0.439 99 F N 2.107 122.094 119.950 0.061 0.000 2.438 99 F HA 0.572 5.100 4.527 0.000 0.000 0.315 99 F C 1.015 176.858 175.800 0.072 0.000 1.258 99 F CA -0.549 57.489 58.000 0.064 0.000 1.180 99 F CB 1.359 40.413 39.000 0.089 0.000 1.412 99 F HN 0.040 nan 8.300 nan 0.000 0.544 100 V N -2.840 117.163 119.914 0.149 0.000 3.621 100 V HA 0.208 4.328 4.120 0.000 0.000 0.285 100 V C 0.331 176.483 176.094 0.097 0.000 1.346 100 V CA 0.041 62.409 62.300 0.113 0.000 1.104 100 V CB -0.585 31.275 31.823 0.063 0.000 0.913 100 V HN 0.321 nan 8.190 nan 0.000 0.432 101 D N -0.552 119.910 120.400 0.104 0.000 2.442 101 D HA 0.323 4.963 4.640 0.000 0.000 0.254 101 D C 1.123 177.475 176.300 0.087 0.000 1.069 101 D CA -0.946 53.101 54.000 0.078 0.000 1.017 101 D CB 1.260 42.096 40.800 0.060 0.000 1.172 101 D HN -0.101 nan 8.370 nan 0.000 0.561 102 R N -0.531 120.007 120.500 0.063 0.000 2.073 102 R HA -0.108 4.233 4.340 0.000 0.000 0.234 102 R C 1.124 177.457 176.300 0.054 0.000 1.134 102 R CA 1.621 57.756 56.100 0.057 0.000 0.952 102 R CB -0.219 30.105 30.300 0.039 0.000 0.850 102 R HN 0.538 nan 8.270 nan 0.000 0.433 103 D N -0.552 119.878 120.400 0.050 0.000 2.117 103 D HA -0.108 4.532 4.640 0.000 0.000 0.197 103 D C 1.808 178.138 176.300 0.049 0.000 0.987 103 D CA 1.541 55.565 54.000 0.040 0.000 0.829 103 D CB -0.474 40.348 40.800 0.036 0.000 0.961 103 D HN 0.381 nan 8.370 nan 0.000 0.460 104 G N 0.870 109.733 108.800 0.105 0.000 2.464 104 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 104 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 104 G C 1.711 176.655 174.900 0.072 0.000 1.218 104 G CA 1.259 46.472 45.100 0.188 0.000 0.794 104 G HN 0.378 nan 8.290 nan 0.000 0.542 105 A N 0.728 123.635 122.820 0.146 0.000 2.019 105 A HA 0.179 4.499 4.320 0.000 0.000 0.219 105 A C 2.578 180.212 177.584 0.083 0.000 1.164 105 A CA 1.888 54.018 52.037 0.155 0.000 0.644 105 A CB -0.841 18.276 19.000 0.195 0.000 0.805 105 A HN 0.574 nan 8.150 nan 0.000 0.449 106 G N -0.295 108.527 108.800 0.038 0.000 2.509 106 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 106 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 106 G C 1.497 176.381 174.900 -0.027 0.000 1.124 106 G CA 0.877 45.992 45.100 0.025 0.000 0.776 106 G HN 0.618 nan 8.290 nan 0.000 0.547 107 K N -0.207 120.104 120.400 -0.149 0.000 2.147 107 K HA -0.074 4.246 4.320 0.000 0.000 0.205 107 K C 2.065 178.544 176.600 -0.201 0.000 1.049 107 K CA 0.918 57.060 56.287 -0.241 0.000 0.936 107 K CB -0.178 32.058 32.500 -0.440 0.000 0.722 107 K HN 0.336 nan 8.250 nan 0.000 0.446 108 H N 0.711 119.781 119.070 -0.001 0.000 2.423 108 H HA -0.034 4.522 4.556 0.000 0.000 0.297 108 H C 2.123 177.563 175.328 0.187 0.000 1.075 108 H CA 1.001 57.154 56.048 0.174 0.000 1.342 108 H CB -0.037 29.859 29.762 0.223 0.000 1.395 108 H HN 0.148 nan 8.280 nan 0.000 0.530 109 L N 0.405 121.747 121.223 0.199 0.000 2.072 109 L HA -0.160 4.180 4.340 0.000 0.000 0.205 109 L C 2.520 179.448 176.870 0.097 0.000 1.079 109 L CA 0.958 55.882 54.840 0.139 0.000 0.752 109 L CB -0.392 41.720 42.059 0.089 0.000 0.906 109 L HN 0.197 nan 8.230 nan 0.000 0.436 110 Q N -0.029 119.800 119.800 0.049 0.000 2.226 110 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 110 Q C 2.250 178.262 176.000 0.019 0.000 0.975 110 Q CA 1.412 57.224 55.803 0.016 0.000 0.866 110 Q CB -0.184 28.539 28.738 -0.026 0.000 0.915 110 Q HN 0.547 nan 8.270 nan 0.000 0.440 111 A N -0.333 122.509 122.820 0.037 0.000 2.169 111 A HA 0.244 4.564 4.320 0.000 0.000 0.212 111 A C 1.560 179.217 177.584 0.122 0.000 1.153 111 A CA 1.067 53.114 52.037 0.017 0.000 0.756 111 A CB 0.034 18.974 19.000 -0.100 0.000 0.813 111 A HN 0.469 nan 8.150 nan 0.000 0.471 112 G N -2.514 106.391 108.800 0.176 0.000 2.260 112 G HA2 0.205 4.165 3.960 0.000 0.000 0.179 112 G HA3 0.205 4.165 3.960 0.000 0.000 0.179 112 G C 0.406 175.438 174.900 0.219 0.000 1.002 112 G CA 0.022 45.233 45.100 0.185 0.000 0.677 112 G HN 1.397 nan 8.290 nan 0.000 0.486 113 A N 0.436 123.427 122.820 0.285 0.000 2.407 113 A HA 0.667 4.987 4.320 0.000 0.000 0.248 113 A C 1.229 178.896 177.584 0.138 0.000 1.082 113 A CA 0.973 53.108 52.037 0.163 0.000 0.785 113 A CB 0.366 19.415 19.000 0.082 0.000 1.020 113 A HN 0.346 nan 8.150 nan 0.000 0.489 114 K N 0.262 120.746 120.400 0.139 0.000 2.305 114 K HA 0.056 4.376 4.320 0.000 0.000 0.199 114 K C 0.613 177.296 176.600 0.139 0.000 1.047 114 K CA 0.998 57.391 56.287 0.177 0.000 0.976 114 K CB 0.154 32.853 32.500 0.332 0.000 0.765 114 K HN 0.643 nan 8.250 nan 0.000 0.474 115 K N 0.184 120.666 120.400 0.136 0.000 2.579 115 K HA 0.332 4.652 4.320 0.000 0.000 0.284 115 K C -1.912 174.720 176.600 0.054 0.000 0.990 115 K CA -0.635 55.711 56.287 0.098 0.000 0.880 115 K CB 2.336 34.931 32.500 0.158 0.000 1.488 115 K HN -0.242 nan 8.250 nan 0.000 0.425 116 V N 2.738 122.682 119.914 0.050 0.000 2.760 116 V HA 0.510 4.630 4.120 0.000 0.000 0.309 116 V C -0.970 175.142 176.094 0.029 0.000 1.077 116 V CA -0.935 61.375 62.300 0.017 0.000 0.910 116 V CB 1.751 33.616 31.823 0.071 0.000 1.008 116 V HN 0.685 nan 8.190 nan 0.000 0.424 117 L N 5.559 126.773 121.223 -0.015 0.000 2.342 117 L HA 0.642 4.982 4.340 0.000 0.000 0.276 117 L C -0.891 175.978 176.870 -0.002 0.000 0.997 117 L CA -0.424 54.413 54.840 -0.004 0.000 0.838 117 L CB 1.138 43.167 42.059 -0.049 0.000 1.224 117 L HN 0.599 nan 8.230 nan 0.000 0.416 118 I N 3.660 124.261 120.570 0.051 0.000 2.371 118 I HA 0.117 4.287 4.170 0.000 0.000 0.290 118 I C 1.158 177.331 176.117 0.093 0.000 1.028 118 I CA -0.231 61.115 61.300 0.076 0.000 1.345 118 I CB 1.633 39.693 38.000 0.101 0.000 1.407 118 I HN 0.612 nan 8.210 nan 0.000 0.501 119 T N 2.910 117.528 114.554 0.106 0.000 3.535 119 T HA 0.624 4.974 4.350 0.000 0.000 0.238 119 T C 0.062 174.902 174.700 0.234 0.000 0.909 119 T CA -0.306 61.920 62.100 0.210 0.000 0.928 119 T CB -0.413 68.576 68.868 0.202 0.000 1.134 119 T HN 0.751 nan 8.240 nan 0.000 0.627 120 A N 0.743 123.666 122.820 0.173 0.000 2.515 120 A HA 0.762 5.082 4.320 0.000 0.000 0.292 120 A C -2.994 174.641 177.584 0.085 0.000 1.065 120 A CA -1.538 50.557 52.037 0.096 0.000 0.641 120 A CB 0.235 19.263 19.000 0.047 0.000 1.306 120 A HN 0.224 nan 8.150 nan 0.000 0.441 121 P HA 0.283 nan 4.420 nan 0.000 0.321 121 P C -0.704 176.618 177.300 0.038 0.000 1.338 121 P CA -0.016 63.106 63.100 0.036 0.000 0.764 121 P CB 0.347 32.056 31.700 0.014 0.000 1.641 122 K N -0.728 119.690 120.400 0.030 0.000 2.535 122 K HA 0.516 4.836 4.320 0.000 0.000 0.250 122 K C -0.284 176.328 176.600 0.020 0.000 0.948 122 K CA -0.170 56.129 56.287 0.021 0.000 0.796 122 K CB 0.991 33.505 32.500 0.022 0.000 1.216 122 K HN 0.721 nan 8.250 nan 0.000 0.432 123 G N 2.710 111.516 108.800 0.011 0.000 2.508 123 G HA2 -0.237 3.724 3.960 0.000 0.000 0.220 123 G HA3 -0.237 3.724 3.960 0.000 0.000 0.220 123 G C -0.874 174.028 174.900 0.004 0.000 1.287 123 G CA -0.140 44.966 45.100 0.009 0.000 0.916 123 G HN 0.705 nan 8.290 nan 0.000 0.574 124 D N 1.314 121.718 120.400 0.006 0.000 2.608 124 D HA 0.369 5.009 4.640 0.000 0.000 0.224 124 D C 0.138 176.441 176.300 0.006 0.000 1.123 124 D CA 0.275 54.275 54.000 0.001 0.000 1.030 124 D CB -0.709 40.092 40.800 0.001 0.000 1.093 124 D HN 0.397 nan 8.370 nan 0.000 0.497 125 I N 2.945 123.516 120.570 0.003 0.000 2.447 125 I HA 0.230 4.400 4.170 0.000 0.000 0.287 125 I C -2.205 173.902 176.117 -0.017 0.000 1.023 125 I CA -2.194 59.114 61.300 0.014 0.000 1.083 125 I CB 2.249 40.268 38.000 0.032 0.000 1.245 125 I HN -0.025 nan 8.210 nan 0.000 0.434 126 P HA 0.098 nan 4.420 nan 0.000 0.264 126 P C -0.811 176.351 177.300 -0.231 0.000 1.193 126 P CA 0.145 63.167 63.100 -0.129 0.000 0.763 126 P CB 0.434 32.147 31.700 0.021 0.000 0.810 127 T N 3.257 117.551 114.554 -0.433 0.000 2.829 127 T HA 0.543 4.893 4.350 0.000 0.000 0.280 127 T C -0.803 173.549 174.700 -0.579 0.000 0.999 127 T CA -0.248 61.655 62.100 -0.329 0.000 0.983 127 T CB 0.510 69.285 68.868 -0.155 0.000 0.968 127 T HN 0.154 nan 8.240 nan 0.000 0.446 128 Y N 0.379 120.700 120.300 0.034 0.000 2.477 128 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 128 Y C -0.489 175.415 175.900 0.008 0.000 0.981 128 Y CA -1.216 56.898 58.100 0.023 0.000 1.033 128 Y CB 1.887 40.361 38.460 0.022 0.000 1.245 128 Y HN 0.307 nan 8.280 nan 0.000 0.455 129 V N 3.587 123.595 119.914 0.157 0.000 2.409 129 V HA 0.263 4.383 4.120 0.000 0.000 0.290 129 V C -0.517 175.620 176.094 0.071 0.000 1.017 129 V CA -1.047 61.303 62.300 0.083 0.000 0.841 129 V CB 1.554 33.404 31.823 0.045 0.000 1.003 129 V HN 0.609 nan 8.190 nan 0.000 0.426 130 V N 5.164 125.101 119.914 0.038 0.000 2.509 130 V HA 0.361 4.481 4.120 0.000 0.000 0.297 130 V C 1.487 177.594 176.094 0.023 0.000 1.014 130 V CA 1.839 64.149 62.300 0.017 0.000 1.127 130 V CB 0.224 32.036 31.823 -0.018 0.000 0.925 130 V HN 1.303 nan 8.190 nan 0.000 0.480 131 G N 3.463 112.280 108.800 0.028 0.000 2.176 131 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 131 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 131 G C 0.313 175.235 174.900 0.038 0.000 0.986 131 G CA 0.208 45.327 45.100 0.031 0.000 0.643 131 G HN 0.665 nan 8.290 nan 0.000 0.522 132 V N 0.120 120.060 119.914 0.044 0.000 3.029 132 V HA 0.259 4.379 4.120 0.000 0.000 0.230 132 V C 1.378 177.507 176.094 0.058 0.000 1.254 132 V CA 1.855 64.180 62.300 0.042 0.000 1.276 132 V CB 0.459 32.299 31.823 0.027 0.000 1.080 132 V HN 0.748 nan 8.190 nan 0.000 0.495 133 N N -0.123 118.633 118.700 0.093 0.000 2.193 133 N HA -0.011 4.730 4.740 0.000 0.000 0.236 133 N C 1.259 176.901 175.510 0.220 0.000 1.347 133 N CA 0.336 53.465 53.050 0.133 0.000 0.812 133 N CB 0.213 38.772 38.487 0.120 0.000 1.297 133 N HN 0.336 nan 8.380 nan 0.000 0.499 134 E N 1.852 122.146 120.200 0.156 0.000 2.267 134 E HA -0.238 4.112 4.350 0.000 0.000 0.197 134 E C 0.732 177.361 176.600 0.049 0.000 0.998 134 E CA 1.216 57.669 56.400 0.089 0.000 0.830 134 E CB -0.218 29.485 29.700 0.004 0.000 0.751 134 E HN 0.613 nan 8.360 nan 0.000 0.491 135 E N 0.332 120.577 120.200 0.077 0.000 2.472 135 E HA -0.039 4.311 4.350 0.000 0.000 0.200 135 E C 1.591 178.242 176.600 0.085 0.000 1.046 135 E CA 0.625 57.064 56.400 0.064 0.000 0.871 135 E CB -0.114 29.617 29.700 0.052 0.000 0.806 135 E HN 0.496 nan 8.360 nan 0.000 0.533 136 G N 0.252 109.145 108.800 0.156 0.000 3.042 136 G HA2 -0.117 3.843 3.960 0.000 0.000 0.212 136 G HA3 -0.117 3.843 3.960 0.000 0.000 0.212 136 G C 0.066 175.095 174.900 0.214 0.000 1.166 136 G CA -0.388 44.835 45.100 0.205 0.000 0.767 136 G HN 0.164 nan 8.290 nan 0.000 0.546 137 Y N 2.826 123.040 120.300 -0.144 0.000 2.346 137 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 137 Y C 0.425 176.252 175.900 -0.122 0.000 1.178 137 Y CA -0.402 57.481 58.100 -0.361 0.000 1.331 137 Y CB 1.022 39.066 38.460 -0.693 0.000 1.253 137 Y HN 0.038 nan 8.280 nan 0.000 0.529 138 T N 1.320 115.271 114.554 -1.005 0.000 2.903 138 T HA 0.168 4.518 4.350 0.000 0.000 0.299 138 T C 0.190 174.304 174.700 -0.977 0.000 1.093 138 T CA -0.673 60.966 62.100 -0.768 0.000 1.002 138 T CB 1.137 69.813 68.868 -0.321 0.000 1.127 138 T HN 0.826 nan 8.240 nan 0.000 0.488 139 H N 1.900 120.582 119.070 -0.647 0.000 2.543 139 H HA 0.207 4.763 4.556 0.000 0.000 0.286 139 H C 2.004 177.119 175.328 -0.355 0.000 1.037 139 H CA 1.728 57.496 56.048 -0.466 0.000 1.250 139 H CB -0.304 29.228 29.762 -0.382 0.000 1.373 139 H HN 0.784 nan 8.280 nan 0.000 0.580 140 A N -0.281 122.337 122.820 -0.337 0.000 2.119 140 A HA -0.025 4.295 4.320 0.000 0.000 0.216 140 A C 0.549 177.996 177.584 -0.228 0.000 1.152 140 A CA 0.432 52.311 52.037 -0.263 0.000 0.708 140 A CB 0.069 18.977 19.000 -0.153 0.000 0.805 140 A HN 0.346 nan 8.150 nan 0.000 0.460 141 D N 0.997 121.263 120.400 -0.222 0.000 2.346 141 D HA 0.145 4.785 4.640 0.000 0.000 0.260 141 D C 1.330 177.589 176.300 -0.069 0.000 1.252 141 D CA 0.935 54.889 54.000 -0.077 0.000 0.895 141 D CB 1.198 42.030 40.800 0.053 0.000 1.097 141 D HN 0.415 nan 8.370 nan 0.000 0.489 142 T N -0.209 114.314 114.554 -0.051 0.000 3.067 142 T HA 0.119 4.469 4.350 0.000 0.000 0.261 142 T C 1.013 175.732 174.700 0.032 0.000 1.110 142 T CA 0.308 62.387 62.100 -0.035 0.000 1.113 142 T CB 0.295 69.146 68.868 -0.028 0.000 0.917 142 T HN 0.319 nan 8.240 nan 0.000 0.499 143 I N 1.962 122.567 120.570 0.060 0.000 2.571 143 I HA 0.539 4.709 4.170 0.000 0.000 0.289 143 I C -0.831 175.357 176.117 0.119 0.000 1.115 143 I CA -1.423 59.928 61.300 0.086 0.000 1.045 143 I CB 2.331 40.378 38.000 0.078 0.000 1.238 143 I HN 0.236 nan 8.210 nan 0.000 0.424 144 I N 1.750 122.402 120.570 0.138 0.000 3.042 144 I HA 0.800 4.970 4.170 0.000 0.000 0.310 144 I C -0.826 175.373 176.117 0.137 0.000 1.117 144 I CA -0.587 60.824 61.300 0.185 0.000 1.003 144 I CB 2.406 40.583 38.000 0.295 0.000 1.228 144 I HN 0.510 nan 8.210 nan 0.000 0.443 145 S N 1.716 117.499 115.700 0.138 0.000 2.526 145 S HA 0.410 4.880 4.470 0.000 0.000 0.293 145 S C -0.253 174.422 174.600 0.125 0.000 1.092 145 S CA -0.600 57.664 58.200 0.107 0.000 0.980 145 S CB 1.512 64.754 63.200 0.070 0.000 1.048 145 S HN 0.800 nan 8.310 nan 0.000 0.483 146 N N 2.740 121.515 118.700 0.125 0.000 2.276 146 N HA 0.466 5.206 4.740 0.000 0.000 0.212 146 N C 0.466 176.089 175.510 0.189 0.000 1.127 146 N CA 0.754 53.874 53.050 0.117 0.000 0.834 146 N CB 0.044 38.543 38.487 0.020 0.000 1.014 146 N HN 1.058 nan 8.380 nan 0.000 0.491 147 A N -0.757 122.159 122.820 0.161 0.000 6.226 147 A HA -0.159 4.161 4.320 0.000 0.000 0.254 147 A C 0.377 178.073 177.584 0.186 0.000 2.160 147 A CA 0.561 52.680 52.037 0.137 0.000 0.705 147 A CB -2.059 17.000 19.000 0.099 0.000 1.036 147 A HN 0.770 nan 8.150 nan 0.000 0.366 148 S N -1.566 114.187 115.700 0.089 0.000 2.745 148 S HA 0.526 4.996 4.470 0.000 0.000 0.292 148 S C 1.504 176.083 174.600 -0.033 0.000 1.133 148 S CA 0.259 58.434 58.200 -0.041 0.000 0.998 148 S CB 0.880 64.053 63.200 -0.044 0.000 1.087 148 S HN 2.361 nan 8.310 nan 0.000 0.551 149 C N -0.347 118.843 119.300 -0.183 0.000 2.446 149 C HA 0.023 4.483 4.460 0.000 0.000 0.277 149 C C 2.583 177.597 174.990 0.039 0.000 1.275 149 C CA 1.124 60.160 59.018 0.031 0.000 1.727 149 C CB -2.271 25.554 27.740 0.142 0.000 2.010 149 C HN 0.894 nan 8.230 nan 0.000 0.486 150 T N 1.392 115.975 114.554 0.049 0.000 2.788 150 T HA -0.123 4.227 4.350 0.000 0.000 0.268 150 T C 1.857 176.452 174.700 -0.176 0.000 1.044 150 T CA 2.329 64.358 62.100 -0.117 0.000 1.139 150 T CB -0.649 68.260 68.868 0.068 0.000 0.867 150 T HN 0.697 nan 8.240 nan 0.000 0.454 151 T N 2.007 116.515 114.554 -0.076 0.000 2.821 151 T HA -0.070 4.280 4.350 0.000 0.000 0.267 151 T C 1.933 176.588 174.700 -0.075 0.000 1.046 151 T CA 1.134 63.191 62.100 -0.072 0.000 1.139 151 T CB -0.400 68.455 68.868 -0.023 0.000 0.871 151 T HN 0.371 nan 8.240 nan 0.000 0.454 152 N N -0.017 118.670 118.700 -0.022 0.000 2.381 152 N HA -0.031 4.709 4.740 0.000 0.000 0.182 152 N C 1.901 177.371 175.510 -0.067 0.000 1.025 152 N CA 0.552 53.605 53.050 0.005 0.000 0.888 152 N CB -0.258 38.303 38.487 0.123 0.000 0.965 152 N HN 0.403 nan 8.380 nan 0.000 0.438 153 C N -0.499 118.676 119.300 -0.208 0.000 2.505 153 C HA 0.223 4.683 4.460 0.000 0.000 0.279 153 C C 2.285 177.200 174.990 -0.126 0.000 1.316 153 C CA 0.028 58.897 59.018 -0.248 0.000 1.720 153 C CB -1.071 26.208 27.740 -0.767 0.000 2.050 153 C HN 0.420 nan 8.230 nan 0.000 0.493 154 L N 1.045 122.118 121.223 -0.250 0.000 2.023 154 L HA 0.033 4.373 4.340 0.000 0.000 0.205 154 L C 3.058 179.608 176.870 -0.534 0.000 1.073 154 L CA 1.553 56.112 54.840 -0.468 0.000 0.745 154 L CB -0.801 41.049 42.059 -0.348 0.000 0.900 154 L HN 0.416 nan 8.230 nan 0.000 0.435 155 A N 0.581 123.236 122.820 -0.275 0.000 1.915 155 A HA -0.219 4.101 4.320 0.000 0.000 0.220 155 A C -0.159 177.336 177.584 -0.148 0.000 1.198 155 A CA 2.290 54.214 52.037 -0.189 0.000 0.647 155 A CB -2.026 16.917 19.000 -0.094 0.000 0.825 155 A HN 0.311 nan 8.150 nan 0.000 0.456 156 P HA -0.184 nan 4.420 nan 0.000 0.215 156 P C 1.465 178.815 177.300 0.083 0.000 1.157 156 P CA 1.701 64.810 63.100 0.016 0.000 0.874 156 P CB -0.252 31.481 31.700 0.056 0.000 0.790 157 F N -2.595 117.337 119.950 -0.030 0.000 2.615 157 F HA 0.087 4.614 4.527 0.000 0.000 0.297 157 F C 1.633 177.521 175.800 0.148 0.000 1.124 157 F CA 0.318 58.327 58.000 0.015 0.000 1.451 157 F CB -1.488 37.323 39.000 -0.315 0.000 1.103 157 F HN -0.309 nan 8.300 nan 0.000 0.569 158 V N 1.446 121.191 119.914 -0.282 0.000 2.453 158 V HA -0.237 3.883 4.120 0.000 0.000 0.247 158 V C 2.703 178.805 176.094 0.012 0.000 1.048 158 V CA 2.094 64.296 62.300 -0.163 0.000 1.049 158 V CB -0.611 31.041 31.823 -0.286 0.000 0.672 158 V HN 0.457 nan 8.190 nan 0.000 0.457 159 K N -0.017 120.390 120.400 0.010 0.000 2.103 159 K HA -0.169 4.151 4.320 0.000 0.000 0.207 159 K C 1.994 178.648 176.600 0.091 0.000 1.048 159 K CA 1.764 58.076 56.287 0.041 0.000 0.930 159 K CB -0.123 32.398 32.500 0.035 0.000 0.716 159 K HN 0.349 nan 8.250 nan 0.000 0.444 160 V N 1.646 121.665 119.914 0.175 0.000 2.307 160 V HA -0.225 3.895 4.120 0.000 0.000 0.245 160 V C 2.330 178.530 176.094 0.177 0.000 1.045 160 V CA 1.478 63.897 62.300 0.199 0.000 1.024 160 V CB -0.356 31.691 31.823 0.373 0.000 0.651 160 V HN 0.304 nan 8.190 nan 0.000 0.449 161 L N 0.125 121.521 121.223 0.289 0.000 2.046 161 L HA -0.208 4.132 4.340 0.000 0.000 0.208 161 L C 2.366 179.364 176.870 0.214 0.000 1.077 161 L CA 1.994 57.024 54.840 0.318 0.000 0.747 161 L CB -0.602 41.655 42.059 0.330 0.000 0.896 161 L HN 0.390 nan 8.230 nan 0.000 0.432 162 D N -0.579 119.895 120.400 0.123 0.000 2.149 162 D HA -0.170 4.470 4.640 0.000 0.000 0.201 162 D C 2.266 178.582 176.300 0.026 0.000 0.972 162 D CA 1.124 55.166 54.000 0.071 0.000 0.835 162 D CB 0.157 40.981 40.800 0.041 0.000 0.966 162 D HN 0.298 nan 8.370 nan 0.000 0.476 163 Q N -0.300 119.502 119.800 0.003 0.000 2.079 163 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 163 Q C 1.993 177.917 176.000 -0.127 0.000 0.974 163 Q CA 1.016 56.792 55.803 -0.044 0.000 0.840 163 Q CB 0.079 28.797 28.738 -0.035 0.000 0.898 163 Q HN 0.256 nan 8.270 nan 0.000 0.430 164 K N -0.860 119.400 120.400 -0.233 0.000 2.262 164 K HA 0.048 4.368 4.320 0.000 0.000 0.200 164 K C 0.987 177.110 176.600 -0.796 0.000 1.049 164 K CA 0.717 56.665 56.287 -0.565 0.000 0.979 164 K CB 0.433 32.449 32.500 -0.808 0.000 0.773 164 K HN 0.112 nan 8.250 nan 0.000 0.474 165 F N -0.255 119.673 119.950 -0.036 0.000 2.784 165 F HA 0.278 4.805 4.527 0.000 0.000 0.316 165 F C 0.555 176.346 175.800 -0.014 0.000 1.026 165 F CA -0.085 57.895 58.000 -0.032 0.000 1.188 165 F CB 0.967 39.941 39.000 -0.044 0.000 0.999 165 F HN -0.015 nan 8.300 nan 0.000 0.605 166 G N 2.603 111.486 108.800 0.139 0.000 3.313 166 G HA2 -0.206 3.754 3.960 0.000 0.000 0.563 166 G HA3 -0.206 3.754 3.960 0.000 0.000 0.563 166 G C -0.564 174.389 174.900 0.088 0.000 1.037 166 G CA -0.790 44.362 45.100 0.085 0.000 0.848 166 G HN 0.203 nan 8.290 nan 0.000 0.416 167 I N 2.915 123.526 120.570 0.069 0.000 2.416 167 I HA 0.230 4.400 4.170 0.000 0.000 0.288 167 I C 1.721 177.858 176.117 0.033 0.000 1.051 167 I CA -0.550 60.782 61.300 0.053 0.000 1.375 167 I CB 0.912 38.938 38.000 0.044 0.000 1.407 167 I HN 0.474 nan 8.210 nan 0.000 0.516 168 I N 5.745 126.332 120.570 0.029 0.000 2.556 168 I HA 0.003 4.173 4.170 0.000 0.000 0.251 168 I C 0.548 176.673 176.117 0.013 0.000 1.105 168 I CA 0.719 62.031 61.300 0.019 0.000 1.436 168 I CB 0.053 38.064 38.000 0.019 0.000 1.139 168 I HN 0.623 nan 8.210 nan 0.000 0.438 169 K N -0.138 120.269 120.400 0.012 0.000 2.685 169 K HA 0.678 4.998 4.320 0.000 0.000 0.290 169 K C -0.905 175.699 176.600 0.007 0.000 1.018 169 K CA -0.976 55.315 56.287 0.007 0.000 0.860 169 K CB 1.500 34.003 32.500 0.004 0.000 1.498 169 K HN -0.001 nan 8.250 nan 0.000 0.390 170 G N -0.264 108.538 108.800 0.003 0.000 2.550 170 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 170 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 170 G C -1.749 173.151 174.900 -0.001 0.000 1.402 170 G CA -0.276 44.827 45.100 0.004 0.000 0.784 170 G HN 0.636 nan 8.290 nan 0.000 0.482 171 T N -1.097 113.459 114.554 0.003 0.000 2.883 171 T HA 0.706 5.056 4.350 0.000 0.000 0.301 171 T C -0.881 173.821 174.700 0.004 0.000 1.158 171 T CA -0.397 61.703 62.100 -0.000 0.000 1.007 171 T CB 1.461 70.329 68.868 0.001 0.000 1.186 171 T HN 1.180 nan 8.240 nan 0.000 0.499 172 M N 1.010 120.610 119.600 0.000 0.000 2.531 172 M HA 0.792 5.272 4.480 0.000 0.000 0.286 172 M C -1.113 175.192 176.300 0.008 0.000 1.232 172 M CA -0.521 54.783 55.300 0.006 0.000 0.877 172 M CB 2.222 34.819 32.600 -0.005 0.000 1.726 172 M HN 0.345 nan 8.290 nan 0.000 0.463 173 T N 0.699 115.262 114.554 0.014 0.000 2.928 173 T HA 0.597 4.947 4.350 0.000 0.000 0.296 173 T C -1.247 173.472 174.700 0.032 0.000 1.000 173 T CA -0.621 61.489 62.100 0.017 0.000 0.989 173 T CB 1.800 70.672 68.868 0.007 0.000 1.005 173 T HN 0.852 nan 8.240 nan 0.000 0.442 174 T N 2.189 116.778 114.554 0.057 0.000 2.779 174 T HA 0.482 4.832 4.350 0.000 0.000 0.280 174 T C -0.295 174.462 174.700 0.094 0.000 0.987 174 T CA -0.374 61.788 62.100 0.104 0.000 0.966 174 T CB 0.591 69.582 68.868 0.205 0.000 0.933 174 T HN 0.474 nan 8.240 nan 0.000 0.442 175 T N 6.052 120.638 114.554 0.052 0.000 2.762 175 T HA 0.265 4.615 4.350 0.000 0.000 0.303 175 T C -0.560 174.170 174.700 0.049 0.000 0.977 175 T CA -0.375 61.748 62.100 0.038 0.000 0.961 175 T CB -0.221 68.640 68.868 -0.012 0.000 0.944 175 T HN 0.566 nan 8.240 nan 0.000 0.481 176 H N 2.017 121.074 119.070 -0.022 0.000 2.469 176 H HA 0.421 4.977 4.556 0.000 0.000 0.342 176 H C 0.047 175.344 175.328 -0.051 0.000 1.115 176 H CA -0.471 55.547 56.048 -0.049 0.000 1.204 176 H CB 1.556 31.314 29.762 -0.007 0.000 1.492 176 H HN 0.459 nan 8.280 nan 0.000 0.499 177 S N 3.086 118.714 115.700 -0.121 0.000 2.569 177 S HA -0.000 4.470 4.470 0.000 0.000 0.274 177 S C -0.399 174.279 174.600 0.131 0.000 1.353 177 S CA -0.222 57.914 58.200 -0.107 0.000 1.023 177 S CB -0.075 62.952 63.200 -0.289 0.000 0.876 177 S HN 0.473 nan 8.310 nan 0.000 0.540 178 Y N 0.326 120.690 120.300 0.105 0.000 2.357 178 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 178 Y C 0.699 176.653 175.900 0.090 0.000 1.260 178 Y CA -0.952 57.201 58.100 0.089 0.000 1.425 178 Y CB -0.297 38.191 38.460 0.046 0.000 1.326 178 Y HN 0.596 nan 8.280 nan 0.000 0.580 179 T N -2.204 112.536 114.554 0.310 0.000 2.888 179 T HA 0.514 4.864 4.350 0.000 0.000 0.288 179 T C 1.025 175.830 174.700 0.176 0.000 1.063 179 T CA -0.559 61.667 62.100 0.212 0.000 1.010 179 T CB 1.253 70.196 68.868 0.125 0.000 1.214 179 T HN 0.928 nan 8.240 nan 0.000 0.533 180 G N -0.382 108.495 108.800 0.128 0.000 2.535 180 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 180 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 180 G C 0.910 175.855 174.900 0.075 0.000 1.122 180 G CA 0.837 45.992 45.100 0.092 0.000 0.769 180 G HN 0.868 nan 8.290 nan 0.000 0.549 181 D N -0.682 119.768 120.400 0.083 0.000 2.347 181 D HA 0.041 4.681 4.640 0.000 0.000 0.215 181 D C 1.526 177.920 176.300 0.156 0.000 0.976 181 D CA 0.247 54.309 54.000 0.104 0.000 0.884 181 D CB 0.151 41.012 40.800 0.102 0.000 0.915 181 D HN 0.360 nan 8.370 nan 0.000 0.526 182 Q N -0.142 119.716 119.800 0.097 0.000 2.185 182 Q HA 0.394 4.734 4.340 0.000 0.000 0.225 182 Q C -0.223 175.803 176.000 0.043 0.000 0.983 182 Q CA -0.750 55.088 55.803 0.058 0.000 0.950 182 Q CB 1.066 29.813 28.738 0.016 0.000 1.176 182 Q HN -0.035 nan 8.270 nan 0.000 0.510 183 R N 1.203 121.711 120.500 0.014 0.000 2.407 183 R HA 0.160 4.500 4.340 0.000 0.000 0.303 183 R C 0.642 176.908 176.300 -0.058 0.000 0.981 183 R CA -0.456 55.643 56.100 -0.002 0.000 0.905 183 R CB 0.904 31.216 30.300 0.021 0.000 1.099 183 R HN 0.568 nan 8.270 nan 0.000 0.459 184 L N 2.378 123.564 121.223 -0.062 0.000 2.046 184 L HA 0.059 4.399 4.340 0.000 0.000 0.208 184 L C 0.206 177.035 176.870 -0.070 0.000 1.077 184 L CA 1.967 56.752 54.840 -0.091 0.000 0.747 184 L CB 0.057 42.077 42.059 -0.066 0.000 0.896 184 L HN 0.447 nan 8.230 nan 0.000 0.432 185 L N -0.534 120.665 121.223 -0.041 0.000 2.388 185 L HA 0.321 4.661 4.340 0.000 0.000 0.264 185 L C -0.817 176.042 176.870 -0.019 0.000 0.998 185 L CA -1.305 53.517 54.840 -0.030 0.000 0.817 185 L CB 1.590 43.636 42.059 -0.022 0.000 1.338 185 L HN -0.199 nan 8.230 nan 0.000 0.414 186 D N 2.591 122.982 120.400 -0.016 0.000 2.793 186 D HA 0.252 4.892 4.640 0.000 0.000 0.230 186 D C -0.128 176.172 176.300 0.001 0.000 1.139 186 D CA 0.928 54.923 54.000 -0.008 0.000 0.838 186 D CB 0.450 41.245 40.800 -0.008 0.000 1.149 186 D HN 0.650 nan 8.370 nan 0.000 0.526 187 A N 1.458 124.285 122.820 0.012 0.000 2.610 187 A HA 0.779 5.099 4.320 0.000 0.000 0.291 187 A C -0.203 177.407 177.584 0.042 0.000 1.086 187 A CA -0.313 51.736 52.037 0.020 0.000 0.677 187 A CB 0.970 19.979 19.000 0.016 0.000 1.278 187 A HN 0.560 nan 8.150 nan 0.000 0.414 191 R N 1.267 121.886 120.500 0.198 0.000 2.148 191 R HA -0.044 4.296 4.340 0.000 0.000 0.227 191 R C -0.001 176.419 176.300 0.200 0.000 1.103 191 R CA 1.263 57.456 56.100 0.155 0.000 0.983 191 R CB 0.117 30.456 30.300 0.064 0.000 0.874 191 R HN 0.225 nan 8.270 nan 0.000 0.451 192 D N 1.133 121.743 120.400 0.350 0.000 2.347 192 D HA 0.086 4.726 4.640 0.000 0.000 0.235 192 D C 0.929 177.190 176.300 -0.064 0.000 1.149 192 D CA -0.300 53.716 54.000 0.027 0.000 0.850 192 D CB 1.228 41.946 40.800 -0.138 0.000 1.061 192 D HN 0.158 nan 8.370 nan 0.000 0.487 193 L N 3.576 124.785 121.223 -0.023 0.000 2.450 193 L HA -0.089 4.251 4.340 0.000 0.000 0.224 193 L C 2.386 179.220 176.870 -0.059 0.000 1.149 193 L CA 0.634 55.459 54.840 -0.025 0.000 0.816 193 L CB -0.043 42.011 42.059 -0.008 0.000 0.932 193 L HN 0.288 nan 8.230 nan 0.000 0.449 194 R N -0.270 120.175 120.500 -0.092 0.000 2.090 194 R HA 0.039 4.379 4.340 0.000 0.000 0.219 194 R C 2.126 178.341 176.300 -0.141 0.000 1.100 194 R CA 0.384 56.430 56.100 -0.091 0.000 0.991 194 R CB -0.185 30.070 30.300 -0.074 0.000 0.893 194 R HN 0.293 nan 8.270 nan 0.000 0.443 195 R N 0.908 121.250 120.500 -0.262 0.000 2.285 195 R HA 0.026 4.366 4.340 0.000 0.000 0.213 195 R C 1.924 178.049 176.300 -0.293 0.000 1.068 195 R CA 0.821 56.703 56.100 -0.363 0.000 1.004 195 R CB -0.123 29.759 30.300 -0.696 0.000 0.873 195 R HN 0.169 nan 8.270 nan 0.000 0.467 196 A N 1.151 123.856 122.820 -0.192 0.000 2.119 196 A HA -0.035 4.286 4.320 0.000 0.000 0.217 196 A C 0.660 178.229 177.584 -0.024 0.000 1.153 196 A CA 0.572 52.593 52.037 -0.027 0.000 0.692 196 A CB 0.045 19.057 19.000 0.020 0.000 0.799 196 A HN 0.022 nan 8.150 nan 0.000 0.458 197 R N -0.131 120.340 120.500 -0.049 0.000 2.459 197 R HA 0.474 4.814 4.340 0.000 0.000 0.281 197 R C 0.250 176.525 176.300 -0.042 0.000 1.050 197 R CA 0.135 56.213 56.100 -0.036 0.000 1.055 197 R CB -0.003 30.276 30.300 -0.034 0.000 1.045 197 R HN 0.210 nan 8.270 nan 0.000 0.495 198 A N 2.111 124.907 122.820 -0.039 0.000 2.547 198 A HA 0.063 4.383 4.320 0.000 0.000 0.269 198 A C 1.495 179.037 177.584 -0.070 0.000 1.041 198 A CA 0.847 52.852 52.037 -0.054 0.000 0.855 198 A CB -0.325 18.649 19.000 -0.042 0.000 0.934 198 A HN 0.864 nan 8.150 nan 0.000 0.521 199 A N 2.270 125.021 122.820 -0.115 0.000 1.940 199 A HA -0.147 4.173 4.320 0.000 0.000 0.219 199 A C 1.876 179.381 177.584 -0.132 0.000 1.176 199 A CA 1.973 53.924 52.037 -0.144 0.000 0.631 199 A CB -0.645 18.192 19.000 -0.272 0.000 0.814 199 A HN 0.961 nan 8.150 nan 0.000 0.446 200 C N -0.835 118.364 119.300 -0.168 0.000 2.626 200 C HA 0.379 4.839 4.460 0.000 0.000 0.266 200 C C 1.761 176.750 174.990 -0.003 0.000 1.317 200 C CA 0.039 59.017 59.018 -0.067 0.000 1.716 200 C CB -1.465 26.209 27.740 -0.110 0.000 1.819 200 C HN 0.576 nan 8.230 nan 0.000 0.578 201 L N -0.134 121.080 121.223 -0.014 0.000 2.731 201 L HA 0.269 4.609 4.340 0.000 0.000 0.240 201 L C 0.200 177.075 176.870 0.007 0.000 1.120 201 L CA 0.526 55.366 54.840 -0.001 0.000 0.913 201 L CB -0.207 41.846 42.059 -0.011 0.000 1.213 201 L HN 0.331 nan 8.230 nan 0.000 0.515 202 N N 0.060 118.767 118.700 0.011 0.000 2.455 202 N HA 0.500 5.240 4.740 0.000 0.000 0.278 202 N C -1.064 174.462 175.510 0.027 0.000 1.291 202 N CA -0.534 52.524 53.050 0.013 0.000 0.780 202 N CB 2.964 41.450 38.487 -0.000 0.000 1.520 202 N HN -0.129 nan 8.380 nan 0.000 0.486 203 I N 1.500 122.083 120.570 0.022 0.000 2.304 203 I HA 0.231 4.401 4.170 0.000 0.000 0.291 203 I C -0.436 175.688 176.117 0.013 0.000 1.018 203 I CA -0.614 60.701 61.300 0.026 0.000 1.260 203 I CB 1.194 39.207 38.000 0.021 0.000 1.390 203 I HN 0.025 nan 8.210 nan 0.000 0.475 204 V N 8.916 128.838 119.914 0.014 0.000 2.326 204 V HA 0.320 4.440 4.120 0.000 0.000 0.281 204 V C -2.268 173.820 176.094 -0.011 0.000 1.015 204 V CA -1.779 60.518 62.300 -0.006 0.000 0.823 204 V CB 1.263 33.077 31.823 -0.016 0.000 1.009 204 V HN 0.547 nan 8.190 nan 0.000 0.436 205 P HA 0.424 nan 4.420 nan 0.000 0.275 205 P C -0.269 177.012 177.300 -0.032 0.000 1.228 205 P CA 0.165 63.255 63.100 -0.017 0.000 0.786 205 P CB 0.957 32.648 31.700 -0.014 0.000 0.927 206 T N 0.079 114.613 114.554 -0.033 0.000 2.840 206 T HA 0.455 4.805 4.350 0.000 0.000 0.317 206 T C -0.629 174.050 174.700 -0.036 0.000 1.401 206 T CA -0.536 61.537 62.100 -0.045 0.000 1.028 206 T CB 0.481 69.309 68.868 -0.066 0.000 1.317 206 T HN 0.360 nan 8.240 nan 0.000 0.495 207 S N 1.691 117.372 115.700 -0.033 0.000 2.600 207 S HA 0.656 5.126 4.470 0.000 0.000 0.265 207 S C 0.093 174.675 174.600 -0.030 0.000 1.325 207 S CA -0.322 57.863 58.200 -0.026 0.000 1.002 207 S CB 1.280 64.469 63.200 -0.020 0.000 0.921 207 S HN 0.940 nan 8.310 nan 0.000 0.554 208 T N -0.651 113.888 114.554 -0.024 0.000 2.956 208 T HA 0.590 4.940 4.350 0.000 0.000 0.312 208 T C 0.572 175.259 174.700 -0.021 0.000 1.151 208 T CA -0.149 61.936 62.100 -0.026 0.000 1.024 208 T CB 1.105 69.960 68.868 -0.021 0.000 1.140 208 T HN 0.906 nan 8.240 nan 0.000 0.473 209 G N 1.322 110.109 108.800 -0.022 0.000 3.126 209 G HA2 0.417 4.377 3.960 0.000 0.000 0.224 209 G HA3 0.417 4.377 3.960 0.000 0.000 0.224 209 G C 1.481 176.367 174.900 -0.024 0.000 1.142 209 G CA 0.585 45.673 45.100 -0.021 0.000 0.759 209 G HN 0.969 nan 8.290 nan 0.000 0.550 210 A N 1.199 124.004 122.820 -0.026 0.000 1.978 210 A HA 0.181 4.501 4.320 0.000 0.000 0.220 210 A C 2.697 180.254 177.584 -0.045 0.000 1.170 210 A CA 2.144 54.161 52.037 -0.035 0.000 0.636 210 A CB -0.472 18.507 19.000 -0.034 0.000 0.810 210 A HN 0.671 nan 8.150 nan 0.000 0.448 211 A N -0.318 122.478 122.820 -0.039 0.000 1.969 211 A HA -0.110 4.210 4.320 0.000 0.000 0.218 211 A C 2.085 179.645 177.584 -0.040 0.000 1.169 211 A CA 1.696 53.707 52.037 -0.043 0.000 0.635 211 A CB -0.301 18.680 19.000 -0.032 0.000 0.810 211 A HN 0.572 nan 8.150 nan 0.000 0.445 212 K N -0.358 120.023 120.400 -0.032 0.000 2.186 212 K HA 0.181 4.501 4.320 0.000 0.000 0.202 212 K C 2.185 178.765 176.600 -0.033 0.000 1.052 212 K CA 0.787 57.056 56.287 -0.029 0.000 0.965 212 K CB -0.197 32.289 32.500 -0.023 0.000 0.746 212 K HN 0.372 nan 8.250 nan 0.000 0.457 213 A N 1.236 124.035 122.820 -0.035 0.000 1.972 213 A HA -0.095 4.225 4.320 0.000 0.000 0.219 213 A C 2.308 179.865 177.584 -0.045 0.000 1.169 213 A CA 1.079 53.094 52.037 -0.036 0.000 0.635 213 A CB -0.607 18.375 19.000 -0.029 0.000 0.810 213 A HN 0.050 nan 8.150 nan 0.000 0.446 214 V N -0.136 119.746 119.914 -0.053 0.000 2.332 214 V HA -0.296 3.824 4.120 0.000 0.000 0.248 214 V C 2.983 179.046 176.094 -0.052 0.000 1.055 214 V CA 1.964 64.225 62.300 -0.064 0.000 1.038 214 V CB -1.032 30.740 31.823 -0.084 0.000 0.651 214 V HN 0.616 nan 8.190 nan 0.000 0.450 215 A N -0.881 121.912 122.820 -0.044 0.000 2.121 215 A HA -0.076 4.244 4.320 0.000 0.000 0.218 215 A C 2.163 179.725 177.584 -0.038 0.000 1.154 215 A CA 1.267 53.282 52.037 -0.037 0.000 0.679 215 A CB -0.397 18.584 19.000 -0.031 0.000 0.795 215 A HN 0.536 nan 8.150 nan 0.000 0.458 216 L N -0.408 120.788 121.223 -0.045 0.000 2.072 216 L HA -0.104 4.236 4.340 0.000 0.000 0.205 216 L C 2.377 179.210 176.870 -0.063 0.000 1.079 216 L CA 1.484 56.290 54.840 -0.056 0.000 0.752 216 L CB -0.272 41.747 42.059 -0.067 0.000 0.906 216 L HN 0.433 nan 8.230 nan 0.000 0.436 217 V N -3.782 116.100 119.914 -0.054 0.000 3.608 217 V HA 0.149 4.269 4.120 0.000 0.000 0.269 217 V C 0.817 176.899 176.094 -0.021 0.000 1.245 217 V CA 0.204 62.480 62.300 -0.040 0.000 1.138 217 V CB 0.056 31.862 31.823 -0.028 0.000 0.841 217 V HN 0.220 nan 8.190 nan 0.000 0.451 218 L N 0.717 121.924 121.223 -0.027 0.000 2.475 218 L HA 0.418 4.758 4.340 0.000 0.000 0.253 218 L C -1.949 174.909 176.870 -0.020 0.000 1.483 218 L CA -1.206 53.623 54.840 -0.019 0.000 0.869 218 L CB 1.902 43.945 42.059 -0.026 0.000 1.086 218 L HN 0.025 nan 8.230 nan 0.000 0.514 219 P HA -0.207 nan 4.420 nan 0.000 0.219 219 P C 1.201 178.493 177.300 -0.012 0.000 1.144 219 P CA 1.269 64.359 63.100 -0.016 0.000 0.806 219 P CB 0.139 31.832 31.700 -0.012 0.000 0.771 220 N N -0.637 118.058 118.700 -0.009 0.000 2.453 220 N HA -0.092 4.648 4.740 0.000 0.000 0.183 220 N C 0.752 176.257 175.510 -0.007 0.000 1.041 220 N CA 0.580 53.627 53.050 -0.006 0.000 0.900 220 N CB -0.109 38.377 38.487 -0.002 0.000 0.961 220 N HN 0.131 nan 8.380 nan 0.000 0.443 221 L N 0.998 122.214 121.223 -0.013 0.000 2.741 221 L HA 0.182 4.522 4.340 0.000 0.000 0.237 221 L C 0.526 177.386 176.870 -0.017 0.000 1.178 221 L CA 0.135 54.967 54.840 -0.015 0.000 0.973 221 L CB -0.022 42.023 42.059 -0.024 0.000 1.255 221 L HN -0.083 nan 8.230 nan 0.000 0.498 222 K N 0.680 121.071 120.400 -0.015 0.000 2.447 222 K HA 0.258 4.578 4.320 0.000 0.000 0.281 222 K C 1.270 177.862 176.600 -0.012 0.000 1.031 222 K CA 0.939 57.216 56.287 -0.016 0.000 1.019 222 K CB 0.146 32.637 32.500 -0.014 0.000 0.918 222 K HN 0.271 nan 8.250 nan 0.000 0.476 223 G N 3.615 112.407 108.800 -0.013 0.000 2.162 223 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 223 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 223 G C 0.487 175.381 174.900 -0.009 0.000 0.976 223 G CA 0.747 45.840 45.100 -0.011 0.000 0.655 223 G HN 0.744 nan 8.290 nan 0.000 0.533 224 K N -1.407 118.986 120.400 -0.011 0.000 2.360 224 K HA 0.439 4.759 4.320 0.000 0.000 0.196 224 K C 0.159 176.752 176.600 -0.011 0.000 1.049 224 K CA 0.104 56.386 56.287 -0.008 0.000 1.049 224 K CB 0.609 33.105 32.500 -0.006 0.000 0.881 224 K HN 0.258 nan 8.250 nan 0.000 0.542 225 L N 0.076 121.289 121.223 -0.016 0.000 2.350 225 L HA 0.425 4.765 4.340 0.000 0.000 0.260 225 L C -0.865 175.994 176.870 -0.019 0.000 1.015 225 L CA -0.673 54.155 54.840 -0.020 0.000 0.821 225 L CB 1.793 43.834 42.059 -0.031 0.000 1.370 225 L HN -0.007 nan 8.230 nan 0.000 0.416 226 N N -0.905 117.785 118.700 -0.017 0.000 3.020 226 N HA 0.814 5.554 4.740 0.000 0.000 0.248 226 N C -1.202 174.300 175.510 -0.013 0.000 1.480 226 N CA -0.269 52.772 53.050 -0.015 0.000 0.874 226 N CB 2.623 41.104 38.487 -0.011 0.000 1.433 226 N HN 0.794 nan 8.380 nan 0.000 0.530 227 G N -0.046 108.747 108.800 -0.012 0.000 2.340 227 G HA2 0.506 4.466 3.960 0.000 0.000 0.299 227 G HA3 0.506 4.466 3.960 0.000 0.000 0.299 227 G C -1.842 173.054 174.900 -0.007 0.000 1.291 227 G CA -0.515 44.580 45.100 -0.008 0.000 0.841 227 G HN 0.749 nan 8.290 nan 0.000 0.500 228 I N -3.538 117.030 120.570 -0.002 0.000 3.279 228 I HA 0.943 5.113 4.170 0.000 0.000 0.315 228 I C -0.508 175.612 176.117 0.004 0.000 1.225 228 I CA -1.551 59.747 61.300 -0.003 0.000 0.947 228 I CB 1.861 39.858 38.000 -0.004 0.000 1.293 228 I HN 1.296 nan 8.210 nan 0.000 0.468 229 A N 2.421 125.240 122.820 -0.001 0.000 2.401 229 A HA 0.892 5.212 4.320 0.000 0.000 0.310 229 A C -1.303 176.286 177.584 0.008 0.000 1.075 229 A CA -0.646 51.397 52.037 0.009 0.000 0.746 229 A CB 1.754 20.743 19.000 -0.017 0.000 1.277 229 A HN 0.693 nan 8.150 nan 0.000 0.425 230 L N 2.912 124.153 121.223 0.030 0.000 2.377 230 L HA 0.428 4.768 4.340 0.000 0.000 0.270 230 L C -0.257 176.646 176.870 0.055 0.000 0.991 230 L CA -0.799 54.059 54.840 0.029 0.000 0.851 230 L CB 1.395 43.469 42.059 0.025 0.000 1.218 230 L HN 0.632 nan 8.230 nan 0.000 0.420 231 R N 2.833 123.362 120.500 0.048 0.000 2.298 231 R HA 0.498 4.838 4.340 0.000 0.000 0.310 231 R C -0.301 176.055 176.300 0.094 0.000 1.068 231 R CA -0.269 55.882 56.100 0.086 0.000 0.957 231 R CB 1.601 31.941 30.300 0.066 0.000 1.003 231 R HN 0.468 nan 8.270 nan 0.000 0.454 232 V N 0.505 120.489 119.914 0.116 0.000 3.046 232 V HA 0.558 4.678 4.120 0.000 0.000 0.316 232 V C -2.366 173.833 176.094 0.176 0.000 1.104 232 V CA -2.675 59.691 62.300 0.111 0.000 1.006 232 V CB 2.285 34.150 31.823 0.070 0.000 1.058 232 V HN 0.449 nan 8.190 nan 0.000 0.440 233 P HA 0.185 nan 4.420 nan 0.000 0.246 233 P C -0.159 177.250 177.300 0.182 0.000 1.675 233 P CA 0.496 63.764 63.100 0.281 0.000 0.908 233 P CB -0.921 30.887 31.700 0.179 0.000 1.890 234 T N -3.542 110.994 114.554 -0.030 0.000 2.876 234 T HA 0.436 4.786 4.350 0.000 0.000 0.289 234 T C -2.243 172.074 174.700 -0.638 0.000 1.014 234 T CA -2.476 59.512 62.100 -0.186 0.000 0.986 234 T CB 2.474 71.276 68.868 -0.110 0.000 1.021 234 T HN -0.169 nan 8.240 nan 0.000 0.458 235 P HA 0.118 nan 4.420 nan 0.000 0.231 235 P C -0.043 177.023 177.300 -0.389 0.000 1.168 235 P CA 0.509 63.201 63.100 -0.680 0.000 0.779 235 P CB 0.096 31.641 31.700 -0.257 0.000 0.844 236 N N -1.535 117.001 118.700 -0.273 0.000 2.935 236 N HA 0.314 5.054 4.740 0.000 0.000 0.248 236 N C -1.951 173.457 175.510 -0.171 0.000 1.276 236 N CA -0.320 52.616 53.050 -0.189 0.000 0.906 236 N CB 1.103 39.525 38.487 -0.108 0.000 1.564 236 N HN -0.274 nan 8.380 nan 0.000 0.500 237 V N 0.359 120.155 119.914 -0.197 0.000 3.288 237 V HA -0.046 4.074 4.120 0.000 0.000 0.473 237 V C -0.725 175.196 176.094 -0.289 0.000 0.682 237 V CA 0.205 62.394 62.300 -0.184 0.000 2.015 237 V CB -1.299 30.496 31.823 -0.047 0.000 2.472 237 V HN 0.836 nan 8.190 nan 0.000 0.499 238 S N 2.247 117.638 115.700 -0.516 0.000 2.697 238 S HA 0.940 5.410 4.470 0.000 0.000 0.289 238 S C -0.632 173.707 174.600 -0.435 0.000 1.149 238 S CA -0.324 57.505 58.200 -0.618 0.000 0.850 238 S CB 2.574 65.081 63.200 -1.156 0.000 1.151 238 S HN 1.683 nan 8.310 nan 0.000 0.491 239 V N 1.253 121.022 119.914 -0.241 0.000 2.851 239 V HA 0.665 4.785 4.120 0.000 0.000 0.307 239 V C -1.467 174.633 176.094 0.009 0.000 1.129 239 V CA -0.433 61.754 62.300 -0.188 0.000 0.932 239 V CB 1.926 33.335 31.823 -0.690 0.000 1.024 239 V HN 0.696 nan 8.190 nan 0.000 0.426 240 V N 4.666 124.614 119.914 0.056 0.000 2.547 240 V HA 0.571 4.691 4.120 0.000 0.000 0.299 240 V C -0.741 175.334 176.094 -0.032 0.000 1.040 240 V CA -0.361 61.977 62.300 0.064 0.000 0.913 240 V CB 1.956 33.845 31.823 0.110 0.000 0.992 240 V HN 0.962 nan 8.190 nan 0.000 0.449 241 D N 3.902 124.299 120.400 -0.005 0.000 2.462 241 D HA 0.413 5.053 4.640 0.000 0.000 0.245 241 D C -1.144 175.176 176.300 0.034 0.000 1.122 241 D CA -0.320 53.669 54.000 -0.018 0.000 0.864 241 D CB 1.504 42.280 40.800 -0.041 0.000 1.098 241 D HN 0.335 nan 8.370 nan 0.000 0.541 242 L N 4.291 125.561 121.223 0.080 0.000 2.307 242 L HA 0.643 4.983 4.340 0.000 0.000 0.284 242 L C -1.483 175.433 176.870 0.077 0.000 1.023 242 L CA -0.596 54.305 54.840 0.102 0.000 0.810 242 L CB 1.803 43.989 42.059 0.211 0.000 1.231 242 L HN 0.191 nan 8.230 nan 0.000 0.423 243 V N 5.955 125.897 119.914 0.048 0.000 2.444 243 V HA 0.683 4.803 4.120 0.000 0.000 0.294 243 V C -0.562 175.550 176.094 0.030 0.000 1.022 243 V CA -0.468 61.852 62.300 0.033 0.000 0.850 243 V CB 1.738 33.570 31.823 0.016 0.000 0.992 243 V HN 0.683 nan 8.190 nan 0.000 0.426 244 V N 2.263 122.196 119.914 0.031 0.000 2.876 244 V HA 0.690 4.810 4.120 0.000 0.000 0.312 244 V C -0.721 175.380 176.094 0.012 0.000 1.085 244 V CA -0.831 61.483 62.300 0.025 0.000 0.945 244 V CB 1.883 33.731 31.823 0.041 0.000 1.017 244 V HN 0.877 nan 8.190 nan 0.000 0.428 245 Q N 2.158 121.965 119.800 0.011 0.000 2.278 245 Q HA 0.716 5.056 4.340 0.000 0.000 0.257 245 Q C -0.664 175.346 176.000 0.016 0.000 0.928 245 Q CA -0.630 55.178 55.803 0.007 0.000 0.932 245 Q CB 1.938 30.681 28.738 0.008 0.000 1.221 245 Q HN 1.200 nan 8.270 nan 0.000 0.434 246 V N 0.886 120.808 119.914 0.012 0.000 2.994 246 V HA 0.503 4.623 4.120 0.000 0.000 0.318 246 V C 0.789 176.912 176.094 0.048 0.000 1.085 246 V CA 0.098 62.422 62.300 0.041 0.000 0.998 246 V CB 1.453 33.300 31.823 0.040 0.000 1.063 246 V HN 0.943 nan 8.190 nan 0.000 0.447 247 S N 0.371 116.114 115.700 0.072 0.000 2.414 247 S HA 0.048 4.518 4.470 0.000 0.000 0.227 247 S C 0.866 175.510 174.600 0.074 0.000 1.022 247 S CA 0.731 58.968 58.200 0.061 0.000 0.958 247 S CB -0.257 62.977 63.200 0.057 0.000 0.797 247 S HN 0.853 nan 8.310 nan 0.000 0.493 248 K N 1.996 122.467 120.400 0.119 0.000 2.240 248 K HA 0.293 4.613 4.320 0.000 0.000 0.271 248 K C -0.808 175.868 176.600 0.126 0.000 1.018 248 K CA -0.557 55.814 56.287 0.140 0.000 0.874 248 K CB 0.692 33.313 32.500 0.202 0.000 1.098 248 K HN 0.133 nan 8.250 nan 0.000 0.458 249 K N 1.902 122.355 120.400 0.089 0.000 2.469 249 K HA 0.010 4.330 4.320 0.000 0.000 0.274 249 K C 0.202 176.855 176.600 0.088 0.000 0.983 249 K CA 0.542 56.870 56.287 0.068 0.000 0.974 249 K CB 1.007 33.549 32.500 0.069 0.000 0.913 249 K HN 0.650 nan 8.250 nan 0.000 0.493 250 T N 0.965 115.547 114.554 0.046 0.000 2.649 250 T HA 0.632 4.982 4.350 0.000 0.000 0.305 250 T C -1.994 172.792 174.700 0.143 0.000 1.409 250 T CA -0.827 61.291 62.100 0.029 0.000 1.021 250 T CB 0.555 69.234 68.868 -0.315 0.000 1.726 250 T HN 0.455 nan 8.240 nan 0.000 0.475 251 F N -0.860 119.029 119.950 -0.102 0.000 2.662 251 F HA 0.870 5.397 4.527 0.000 0.000 0.312 251 F C 1.011 176.757 175.800 -0.090 0.000 1.113 251 F CA -0.695 57.258 58.000 -0.079 0.000 0.951 251 F CB 0.367 39.345 39.000 -0.037 0.000 1.344 251 F HN 0.653 nan 8.300 nan 0.000 0.462 252 A N 0.307 123.167 122.820 0.066 0.000 1.884 252 A HA -0.161 4.159 4.320 0.000 0.000 0.219 252 A C 1.860 179.404 177.584 -0.066 0.000 1.197 252 A CA 2.272 54.299 52.037 -0.017 0.000 0.637 252 A CB -0.812 18.217 19.000 0.048 0.000 0.827 252 A HN 0.794 nan 8.150 nan 0.000 0.450 253 E N -0.691 119.524 120.200 0.026 0.000 2.204 253 E HA -0.149 4.201 4.350 0.000 0.000 0.194 253 E C 1.872 178.361 176.600 -0.185 0.000 0.989 253 E CA 1.125 57.523 56.400 -0.003 0.000 0.824 253 E CB -0.309 29.479 29.700 0.146 0.000 0.756 253 E HN 0.874 nan 8.360 nan 0.000 0.477 254 E N 0.460 120.314 120.200 -0.577 0.000 2.107 254 E HA -0.108 4.242 4.350 0.000 0.000 0.191 254 E C 1.979 178.397 176.600 -0.303 0.000 0.982 254 E CA 0.763 56.809 56.400 -0.590 0.000 0.809 254 E CB 0.282 29.305 29.700 -1.129 0.000 0.756 254 E HN -0.007 nan 8.360 nan 0.000 0.459 255 V N 1.483 121.184 119.914 -0.356 0.000 2.307 255 V HA -0.277 3.843 4.120 0.000 0.000 0.245 255 V C 1.890 177.769 176.094 -0.358 0.000 1.045 255 V CA 2.193 64.271 62.300 -0.370 0.000 1.024 255 V CB -0.757 30.822 31.823 -0.406 0.000 0.651 255 V HN 0.346 nan 8.190 nan 0.000 0.449 256 N N 0.260 118.876 118.700 -0.140 0.000 2.104 256 N HA -0.186 4.554 4.740 0.000 0.000 0.190 256 N C 1.903 177.424 175.510 0.017 0.000 1.024 256 N CA 1.238 54.309 53.050 0.034 0.000 0.853 256 N CB -0.288 38.234 38.487 0.060 0.000 1.008 256 N HN 0.500 nan 8.380 nan 0.000 0.424 257 A N 1.076 123.870 122.820 -0.044 0.000 1.933 257 A HA -0.003 4.317 4.320 0.000 0.000 0.218 257 A C 2.312 179.878 177.584 -0.031 0.000 1.175 257 A CA 1.590 53.615 52.037 -0.020 0.000 0.628 257 A CB -0.743 18.237 19.000 -0.034 0.000 0.814 257 A HN 0.354 nan 8.150 nan 0.000 0.444 258 A N -0.975 121.780 122.820 -0.108 0.000 1.933 258 A HA 0.012 4.332 4.320 0.000 0.000 0.218 258 A C 1.873 179.432 177.584 -0.041 0.000 1.175 258 A CA 1.559 53.522 52.037 -0.124 0.000 0.628 258 A CB -0.700 18.190 19.000 -0.184 0.000 0.814 258 A HN 0.439 nan 8.150 nan 0.000 0.444 259 F N 0.048 120.033 119.950 0.058 0.000 2.186 259 F HA -0.049 4.478 4.527 0.000 0.000 0.299 259 F C 2.507 178.329 175.800 0.036 0.000 1.090 259 F CA 1.068 59.098 58.000 0.049 0.000 1.307 259 F CB -0.585 38.429 39.000 0.023 0.000 1.019 259 F HN 0.146 nan 8.300 nan 0.000 0.489 260 R N 0.385 121.006 120.500 0.202 0.000 2.096 260 R HA -0.144 4.196 4.340 0.000 0.000 0.235 260 R C 1.987 178.342 176.300 0.093 0.000 1.127 260 R CA 1.483 57.659 56.100 0.126 0.000 0.968 260 R CB -0.549 29.806 30.300 0.090 0.000 0.861 260 R HN 0.414 nan 8.270 nan 0.000 0.440 261 E N 0.339 120.583 120.200 0.074 0.000 2.051 261 E HA -0.129 4.221 4.350 0.000 0.000 0.192 261 E C 2.093 178.729 176.600 0.061 0.000 0.991 261 E CA 1.389 57.818 56.400 0.049 0.000 0.799 261 E CB -0.040 29.673 29.700 0.021 0.000 0.748 261 E HN 0.167 nan 8.360 nan 0.000 0.449 262 S N 0.761 116.514 115.700 0.089 0.000 2.382 262 S HA -0.126 4.344 4.470 0.000 0.000 0.228 262 S C 2.114 176.768 174.600 0.091 0.000 1.027 262 S CA 0.913 59.170 58.200 0.095 0.000 0.991 262 S CB -0.145 63.139 63.200 0.140 0.000 0.823 262 S HN 0.375 nan 8.310 nan 0.000 0.469 263 A N 1.528 124.411 122.820 0.104 0.000 2.019 263 A HA -0.111 4.209 4.320 0.000 0.000 0.219 263 A C 1.513 179.136 177.584 0.064 0.000 1.164 263 A CA 1.422 53.510 52.037 0.085 0.000 0.644 263 A CB -0.304 18.750 19.000 0.090 0.000 0.805 263 A HN 0.332 nan 8.150 nan 0.000 0.449 264 D N -1.172 119.263 120.400 0.059 0.000 2.350 264 D HA 0.073 4.713 4.640 0.000 0.000 0.213 264 D C 0.743 177.066 176.300 0.038 0.000 1.031 264 D CA 0.472 54.499 54.000 0.045 0.000 0.861 264 D CB 0.095 40.920 40.800 0.041 0.000 0.926 264 D HN 0.565 nan 8.370 nan 0.000 0.520 265 N N -0.145 118.579 118.700 0.041 0.000 2.374 265 N HA -0.040 4.700 4.740 0.000 0.000 0.127 265 N C 1.379 176.910 175.510 0.034 0.000 1.501 265 N CA -0.322 52.748 53.050 0.033 0.000 1.119 265 N CB 0.187 38.691 38.487 0.028 0.000 1.122 265 N HN -0.139 nan 8.380 nan 0.000 0.346 266 E N 1.370 121.591 120.200 0.035 0.000 2.267 266 E HA -0.154 4.196 4.350 0.000 0.000 0.197 266 E C 0.707 177.331 176.600 0.040 0.000 0.998 266 E CA 1.270 57.691 56.400 0.034 0.000 0.830 266 E CB -0.151 29.569 29.700 0.033 0.000 0.751 266 E HN 0.437 nan 8.360 nan 0.000 0.491 267 L N 0.927 122.180 121.223 0.051 0.000 2.965 267 L HA 0.255 4.595 4.340 0.000 0.000 0.254 267 L C 0.731 177.632 176.870 0.051 0.000 1.220 267 L CA -0.453 54.420 54.840 0.054 0.000 1.023 267 L CB 0.276 42.379 42.059 0.073 0.000 1.355 267 L HN -0.094 nan 8.230 nan 0.000 0.545 268 K N 0.793 121.220 120.400 0.044 0.000 2.447 268 K HA 0.222 4.542 4.320 0.000 0.000 0.281 268 K C 1.210 177.833 176.600 0.038 0.000 1.031 268 K CA 1.102 57.414 56.287 0.042 0.000 1.019 268 K CB 0.427 32.948 32.500 0.035 0.000 0.918 268 K HN 0.267 nan 8.250 nan 0.000 0.476 269 G N 3.721 112.547 108.800 0.043 0.000 2.217 269 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 269 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 269 G C 0.516 175.443 174.900 0.044 0.000 0.990 269 G CA 0.206 45.331 45.100 0.041 0.000 0.627 269 G HN 0.550 nan 8.290 nan 0.000 0.522 270 I N -0.915 119.684 120.570 0.047 0.000 3.443 270 I HA 0.456 4.626 4.170 0.000 0.000 0.277 270 I C 0.877 177.030 176.117 0.060 0.000 1.169 270 I CA 0.438 61.768 61.300 0.049 0.000 1.419 270 I CB -0.395 37.631 38.000 0.043 0.000 1.331 270 I HN 0.240 nan 8.210 nan 0.000 0.458 271 L N -0.022 121.237 121.223 0.059 0.000 2.346 271 L HA 0.608 4.948 4.340 0.000 0.000 0.274 271 L C -0.296 176.605 176.870 0.052 0.000 1.007 271 L CA 0.037 54.908 54.840 0.051 0.000 0.818 271 L CB 1.906 43.997 42.059 0.053 0.000 1.284 271 L HN 0.022 nan 8.230 nan 0.000 0.424 272 S N 2.641 118.365 115.700 0.040 0.000 2.627 272 S HA 0.886 5.356 4.470 0.000 0.000 0.283 272 S C -1.720 172.902 174.600 0.037 0.000 1.127 272 S CA -0.528 57.706 58.200 0.056 0.000 0.863 272 S CB 1.757 65.008 63.200 0.085 0.000 1.121 272 S HN 0.466 nan 8.310 nan 0.000 0.479 273 V N 2.011 121.962 119.914 0.062 0.000 2.483 273 V HA 0.501 4.621 4.120 0.000 0.000 0.297 273 V C -0.322 175.828 176.094 0.092 0.000 1.027 273 V CA -0.846 61.491 62.300 0.063 0.000 0.855 273 V CB 0.941 32.814 31.823 0.084 0.000 0.995 273 V HN 0.976 nan 8.190 nan 0.000 0.424 274 C N 4.246 123.618 119.300 0.119 0.000 2.303 274 C HA 0.527 4.987 4.460 0.000 0.000 0.326 274 C C 0.970 176.036 174.990 0.127 0.000 1.285 274 C CA -0.359 58.748 59.018 0.148 0.000 1.675 274 C CB 0.453 28.349 27.740 0.259 0.000 2.289 274 C HN 0.937 nan 8.230 nan 0.000 0.512 275 D N 2.349 122.806 120.400 0.095 0.000 2.369 275 D HA 0.094 4.734 4.640 0.000 0.000 0.211 275 D C 0.465 176.808 176.300 0.072 0.000 1.077 275 D CA 0.358 54.406 54.000 0.080 0.000 0.842 275 D CB 0.391 41.228 40.800 0.061 0.000 0.947 275 D HN 0.694 nan 8.370 nan 0.000 0.509 276 E N 1.794 122.036 120.200 0.070 0.000 2.319 276 E HA 0.212 4.562 4.350 0.000 0.000 0.268 276 E C -2.078 174.564 176.600 0.069 0.000 1.050 276 E CA -1.720 54.707 56.400 0.045 0.000 0.878 276 E CB 0.900 30.601 29.700 0.002 0.000 1.066 276 E HN -0.000 nan 8.360 nan 0.000 0.406 277 P HA 0.243 nan 4.420 nan 0.000 0.232 277 P C -0.424 176.901 177.300 0.042 0.000 1.814 277 P CA 0.080 63.220 63.100 0.067 0.000 1.085 277 P CB 0.048 31.777 31.700 0.048 0.000 1.901 278 L N 2.100 123.357 121.223 0.057 0.000 2.397 278 L HA 0.690 5.030 4.340 0.000 0.000 0.266 278 L C 0.944 177.814 176.870 0.000 0.000 1.040 278 L CA -1.278 53.534 54.840 -0.048 0.000 0.800 278 L CB 1.397 43.313 42.059 -0.237 0.000 1.324 278 L HN 0.056 nan 8.230 nan 0.000 0.469 279 V N -3.477 116.350 119.914 -0.146 0.000 3.158 279 V HA 0.387 4.507 4.120 0.000 0.000 0.311 279 V C 0.874 176.746 176.094 -0.371 0.000 1.181 279 V CA -0.020 62.197 62.300 -0.138 0.000 1.054 279 V CB 1.351 33.150 31.823 -0.040 0.000 1.085 279 V HN 0.898 nan 8.190 nan 0.000 0.446 280 S N 0.801 116.303 115.700 -0.329 0.000 2.380 280 S HA -0.272 4.198 4.470 0.000 0.000 0.229 280 S C 1.711 176.216 174.600 -0.159 0.000 1.043 280 S CA 2.213 60.247 58.200 -0.276 0.000 1.038 280 S CB -1.007 62.221 63.200 0.047 0.000 0.872 280 S HN 0.995 nan 8.310 nan 0.000 0.456 281 I N 2.887 123.365 120.570 -0.154 0.000 2.454 281 I HA -0.154 4.016 4.170 0.000 0.000 0.254 281 I C 1.230 177.209 176.117 -0.230 0.000 1.156 281 I CA 1.445 62.653 61.300 -0.153 0.000 1.433 281 I CB -0.350 37.576 38.000 -0.123 0.000 1.082 281 I HN 0.206 nan 8.210 nan 0.000 0.432 282 D N -0.320 119.858 120.400 -0.370 0.000 2.348 282 D HA -0.105 4.535 4.640 0.000 0.000 0.216 282 D C 1.425 177.300 176.300 -0.709 0.000 0.970 282 D CA 1.054 54.726 54.000 -0.548 0.000 0.889 282 D CB -0.078 40.300 40.800 -0.703 0.000 0.912 282 D HN 0.377 nan 8.370 nan 0.000 0.524 283 F N 0.491 120.265 119.950 -0.294 0.000 2.693 283 F HA 0.212 4.739 4.527 0.000 0.000 0.303 283 F C 1.092 176.811 175.800 -0.136 0.000 1.097 283 F CA -0.487 57.381 58.000 -0.220 0.000 1.330 283 F CB 0.093 38.929 39.000 -0.274 0.000 1.067 283 F HN -0.413 nan 8.300 nan 0.000 0.565 284 R N -0.700 119.762 120.500 -0.063 0.000 2.491 284 R HA 0.177 4.517 4.340 0.000 0.000 0.283 284 R C 0.723 176.939 176.300 -0.140 0.000 1.072 284 R CA 0.359 56.411 56.100 -0.079 0.000 1.048 284 R CB 0.351 30.580 30.300 -0.119 0.000 0.983 284 R HN 0.327 nan 8.270 nan 0.000 0.450 285 C N 2.314 121.506 119.300 -0.179 0.000 4.497 285 C HA -0.142 4.318 4.460 0.000 0.000 0.292 285 C C 0.414 175.321 174.990 -0.139 0.000 1.366 285 C CA 0.937 59.687 59.018 -0.447 0.000 1.987 285 C CB -2.588 24.786 27.740 -0.610 0.000 1.241 285 C HN 0.944 nan 8.230 nan 0.000 0.788 286 T N -2.229 112.389 114.554 0.108 0.000 2.806 286 T HA 0.434 4.784 4.350 0.000 0.000 0.290 286 T C 0.725 175.623 174.700 0.330 0.000 0.966 286 T CA -0.175 62.037 62.100 0.186 0.000 1.060 286 T CB 1.345 70.334 68.868 0.202 0.000 0.927 286 T HN 0.287 nan 8.240 nan 0.000 0.485 287 D N 1.150 121.721 120.400 0.285 0.000 2.317 287 D HA 0.007 4.647 4.640 0.000 0.000 0.211 287 D C 1.452 177.844 176.300 0.153 0.000 0.966 287 D CA 0.485 54.635 54.000 0.250 0.000 0.876 287 D CB -0.196 40.717 40.800 0.189 0.000 0.927 287 D HN 0.646 nan 8.370 nan 0.000 0.519 288 V N -1.263 118.742 119.914 0.151 0.000 3.319 288 V HA 0.185 4.305 4.120 0.000 0.000 0.303 288 V C 1.378 177.553 176.094 0.134 0.000 1.094 288 V CA -0.352 62.019 62.300 0.119 0.000 1.106 288 V CB 1.306 33.197 31.823 0.113 0.000 1.099 288 V HN -0.189 nan 8.190 nan 0.000 0.476 289 S N 0.277 116.040 115.700 0.106 0.000 2.458 289 S HA 0.170 4.640 4.470 0.000 0.000 0.223 289 S C 0.814 175.485 174.600 0.117 0.000 1.019 289 S CA 0.882 59.150 58.200 0.112 0.000 0.937 289 S CB 0.037 63.279 63.200 0.070 0.000 0.788 289 S HN 1.075 nan 8.310 nan 0.000 0.511 290 S N 0.476 116.237 115.700 0.101 0.000 2.543 290 S HA 0.524 4.994 4.470 0.000 0.000 0.271 290 S C -1.485 173.140 174.600 0.042 0.000 1.148 290 S CA -0.499 57.748 58.200 0.079 0.000 0.914 290 S CB 1.726 64.972 63.200 0.077 0.000 1.096 290 S HN 0.025 nan 8.310 nan 0.000 0.471 291 T N 5.349 119.913 114.554 0.016 0.000 2.906 291 T HA 0.414 4.764 4.350 0.000 0.000 0.302 291 T C -0.292 174.356 174.700 -0.086 0.000 1.002 291 T CA -0.525 61.576 62.100 0.002 0.000 0.988 291 T CB 0.401 69.318 68.868 0.083 0.000 0.972 291 T HN 0.569 nan 8.240 nan 0.000 0.447 292 I N 2.964 123.428 120.570 -0.176 0.000 2.556 292 I HA 0.117 4.287 4.170 0.000 0.000 0.284 292 I C 0.786 176.866 176.117 -0.061 0.000 1.114 292 I CA -0.065 61.075 61.300 -0.266 0.000 1.418 292 I CB 0.367 38.149 38.000 -0.364 0.000 1.394 292 I HN 0.637 nan 8.210 nan 0.000 0.552 293 D N 4.998 125.361 120.400 -0.062 0.000 2.479 293 D HA 0.066 4.707 4.640 0.000 0.000 0.218 293 D C 1.343 177.665 176.300 0.037 0.000 1.131 293 D CA -0.062 53.986 54.000 0.080 0.000 0.916 293 D CB 0.944 41.814 40.800 0.116 0.000 1.022 293 D HN 0.635 nan 8.370 nan 0.000 0.515 294 S N 1.788 117.526 115.700 0.062 0.000 2.387 294 S HA -0.256 4.214 4.470 0.000 0.000 0.230 294 S C 1.866 176.501 174.600 0.058 0.000 1.035 294 S CA 1.620 59.858 58.200 0.064 0.000 1.014 294 S CB -0.353 62.894 63.200 0.079 0.000 0.836 294 S HN 0.392 nan 8.310 nan 0.000 0.466 295 S N 1.151 116.890 115.700 0.066 0.000 2.555 295 S HA 0.214 4.684 4.470 0.000 0.000 0.230 295 S C 1.519 176.145 174.600 0.044 0.000 0.978 295 S CA 0.425 58.659 58.200 0.058 0.000 0.934 295 S CB -0.644 62.595 63.200 0.065 0.000 0.766 295 S HN 0.590 nan 8.310 nan 0.000 0.533 296 L N 1.021 122.263 121.223 0.032 0.000 2.585 296 L HA 0.182 4.522 4.340 0.000 0.000 0.226 296 L C 0.427 177.295 176.870 -0.004 0.000 1.113 296 L CA -0.066 54.779 54.840 0.008 0.000 0.876 296 L CB -0.460 41.589 42.059 -0.016 0.000 1.072 296 L HN 0.196 nan 8.230 nan 0.000 0.468 297 T N 2.506 117.064 114.554 0.006 0.000 2.928 297 T HA 0.270 4.620 4.350 0.000 0.000 0.305 297 T C 0.046 174.751 174.700 0.009 0.000 1.035 297 T CA 0.665 62.771 62.100 0.009 0.000 1.145 297 T CB 0.542 69.429 68.868 0.032 0.000 0.963 297 T HN 0.061 nan 8.240 nan 0.000 0.545 298 M N 2.292 121.892 119.600 0.000 0.000 2.531 298 M HA 0.585 5.065 4.480 0.000 0.000 0.286 298 M C -1.379 174.916 176.300 -0.009 0.000 1.232 298 M CA -1.089 54.212 55.300 0.002 0.000 0.877 298 M CB 2.721 35.323 32.600 0.003 0.000 1.726 298 M HN 0.202 nan 8.290 nan 0.000 0.463 299 V N 3.026 122.938 119.914 -0.002 0.000 2.569 299 V HA 0.552 4.672 4.120 0.000 0.000 0.301 299 V C -0.765 175.330 176.094 0.002 0.000 1.044 299 V CA -0.607 61.685 62.300 -0.012 0.000 0.874 299 V CB 2.118 33.933 31.823 -0.014 0.000 1.002 299 V HN 0.786 nan 8.190 nan 0.000 0.424 300 M N 2.556 122.154 119.600 -0.004 0.000 2.364 300 M HA 0.505 4.985 4.480 0.000 0.000 0.334 300 M C 1.095 177.395 176.300 0.000 0.000 1.107 300 M CA 0.029 55.329 55.300 0.001 0.000 0.988 300 M CB 1.178 33.778 32.600 -0.000 0.000 1.673 300 M HN 0.971 nan 8.290 nan 0.000 0.441 301 G N 2.084 110.887 108.800 0.004 0.000 2.258 301 G HA2 -0.281 3.679 3.960 0.000 0.000 0.274 301 G HA3 -0.281 3.679 3.960 0.000 0.000 0.274 301 G C 0.335 175.239 174.900 0.007 0.000 1.021 301 G CA 0.684 45.786 45.100 0.004 0.000 0.798 301 G HN 0.937 nan 8.290 nan 0.000 0.507 302 D N -1.291 119.115 120.400 0.011 0.000 2.614 302 D HA -0.251 4.389 4.640 0.000 0.000 0.182 302 D C 0.879 177.179 176.300 0.000 0.000 1.067 302 D CA 2.128 56.139 54.000 0.018 0.000 1.053 302 D CB -1.111 39.704 40.800 0.026 0.000 1.117 302 D HN 0.863 nan 8.370 nan 0.000 0.438 303 D N -0.287 120.107 120.400 -0.009 0.000 2.538 303 D HA 0.147 4.787 4.640 0.000 0.000 0.241 303 D C 0.438 176.721 176.300 -0.028 0.000 1.297 303 D CA -0.245 53.742 54.000 -0.022 0.000 0.804 303 D CB -0.298 40.502 40.800 -0.001 0.000 1.122 303 D HN 0.236 nan 8.370 nan 0.000 0.519 304 M N 2.058 121.643 119.600 -0.025 0.000 2.047 304 M HA 0.417 4.897 4.480 0.000 0.000 0.342 304 M C -1.644 174.637 176.300 -0.030 0.000 1.058 304 M CA -0.606 54.682 55.300 -0.020 0.000 0.991 304 M CB 1.341 33.936 32.600 -0.008 0.000 1.474 304 M HN -0.259 nan 8.290 nan 0.000 0.419 305 V N 5.086 124.978 119.914 -0.038 0.000 2.427 305 V HA 0.467 4.587 4.120 0.000 0.000 0.286 305 V C -0.346 175.749 176.094 0.002 0.000 1.034 305 V CA -0.688 61.587 62.300 -0.042 0.000 0.893 305 V CB 1.634 33.403 31.823 -0.090 0.000 0.982 305 V HN 0.769 nan 8.190 nan 0.000 0.452 306 K N 3.789 124.191 120.400 0.003 0.000 2.323 306 K HA 0.750 5.071 4.320 0.000 0.000 0.259 306 K C -1.711 174.897 176.600 0.014 0.000 0.947 306 K CA -0.448 55.848 56.287 0.015 0.000 0.819 306 K CB 1.923 34.422 32.500 -0.001 0.000 1.109 306 K HN 0.500 nan 8.250 nan 0.000 0.429 307 V N 5.481 125.409 119.914 0.023 0.000 2.656 307 V HA 0.481 4.601 4.120 0.000 0.000 0.307 307 V C -0.555 175.454 176.094 -0.141 0.000 1.051 307 V CA -0.983 61.286 62.300 -0.052 0.000 0.893 307 V CB 1.755 33.552 31.823 -0.044 0.000 0.999 307 V HN 0.700 nan 8.190 nan 0.000 0.426 308 I N 3.662 124.093 120.570 -0.232 0.000 2.406 308 I HA 0.795 4.965 4.170 0.000 0.000 0.290 308 I C 0.161 176.014 176.117 -0.439 0.000 0.999 308 I CA -0.359 60.759 61.300 -0.303 0.000 1.124 308 I CB 1.519 39.345 38.000 -0.289 0.000 1.289 308 I HN 0.755 nan 8.210 nan 0.000 0.441 309 A N 6.345 128.894 122.820 -0.451 0.000 2.422 309 A HA 0.733 5.053 4.320 0.000 0.000 0.302 309 A C -1.688 175.708 177.584 -0.313 0.000 1.041 309 A CA -0.533 51.255 52.037 -0.416 0.000 0.708 309 A CB 0.891 19.641 19.000 -0.417 0.000 1.257 309 A HN 0.638 nan 8.150 nan 0.000 0.414 310 W N 0.858 122.017 121.300 -0.235 0.000 2.375 310 W HA 0.632 5.292 4.660 0.000 0.000 0.336 310 W C -0.351 176.181 176.519 0.022 0.000 1.160 310 W CA 0.322 57.511 57.345 -0.260 0.000 1.266 310 W CB 1.035 29.949 29.460 -0.910 0.000 1.195 310 W HN 0.704 nan 8.180 nan 0.000 0.599 311 Y N -0.734 119.631 120.300 0.108 0.000 2.480 311 Y HA 0.270 4.820 4.550 0.000 0.000 0.329 311 Y C -1.270 174.691 175.900 0.103 0.000 1.127 311 Y CA -2.168 55.989 58.100 0.095 0.000 1.037 311 Y CB 0.669 39.175 38.460 0.076 0.000 1.320 311 Y HN 0.339 nan 8.280 nan 0.000 0.446 312 D N 3.755 124.282 120.400 0.213 0.000 2.393 312 D HA 0.068 4.708 4.640 0.000 0.000 0.232 312 D C 0.617 177.022 176.300 0.175 0.000 1.192 312 D CA -0.002 54.078 54.000 0.134 0.000 0.882 312 D CB 0.587 41.516 40.800 0.215 0.000 1.038 312 D HN 0.841 nan 8.370 nan 0.000 0.499 313 N N 3.257 121.973 118.700 0.026 0.000 2.364 313 N HA -0.173 4.567 4.740 0.000 0.000 0.183 313 N C 0.796 176.405 175.510 0.165 0.000 1.022 313 N CA 0.895 54.013 53.050 0.113 0.000 0.883 313 N CB 0.203 38.651 38.487 -0.066 0.000 0.965 313 N HN 0.545 nan 8.380 nan 0.000 0.438 314 E N -0.242 120.054 120.200 0.159 0.000 2.065 314 E HA -0.017 4.333 4.350 0.000 0.000 0.191 314 E C 1.648 178.412 176.600 0.272 0.000 0.960 314 E CA 0.072 56.589 56.400 0.195 0.000 0.824 314 E CB -0.197 29.594 29.700 0.151 0.000 0.793 314 E HN 0.339 nan 8.360 nan 0.000 0.459 315 W N 1.634 122.985 121.300 0.085 0.000 2.407 315 W HA -0.032 4.628 4.660 0.000 0.000 0.305 315 W C 1.989 178.567 176.519 0.097 0.000 1.196 315 W CA 1.799 59.187 57.345 0.070 0.000 1.311 315 W CB -0.291 29.187 29.460 0.030 0.000 1.135 315 W HN 0.098 nan 8.180 nan 0.000 0.514 316 G N -0.397 108.580 108.800 0.296 0.000 2.418 316 G HA2 -0.390 3.570 3.960 0.000 0.000 0.217 316 G HA3 -0.390 3.570 3.960 0.000 0.000 0.217 316 G C 1.318 176.289 174.900 0.117 0.000 1.158 316 G CA 1.171 46.386 45.100 0.191 0.000 0.771 316 G HN 0.405 nan 8.290 nan 0.000 0.545 317 Y N 1.937 122.282 120.300 0.076 0.000 2.200 317 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 317 Y C 3.039 178.941 175.900 0.003 0.000 1.137 317 Y CA 1.708 59.842 58.100 0.057 0.000 1.163 317 Y CB -0.152 38.367 38.460 0.098 0.000 0.988 317 Y HN 0.214 nan 8.280 nan 0.000 0.518 318 S N 0.102 115.802 115.700 -0.001 0.000 2.399 318 S HA -0.194 4.276 4.470 0.000 0.000 0.231 318 S C 1.809 176.256 174.600 -0.255 0.000 1.022 318 S CA 1.161 59.294 58.200 -0.111 0.000 0.983 318 S CB -0.228 62.916 63.200 -0.095 0.000 0.803 318 S HN 0.530 nan 8.310 nan 0.000 0.480 319 Q N 0.679 120.271 119.800 -0.347 0.000 2.167 319 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 319 Q C 2.145 178.017 176.000 -0.213 0.000 0.970 319 Q CA 0.835 56.441 55.803 -0.328 0.000 0.855 319 Q CB -0.194 28.363 28.738 -0.301 0.000 0.911 319 Q HN 0.348 nan 8.270 nan 0.000 0.438 320 R N 0.012 120.383 120.500 -0.215 0.000 2.115 320 R HA -0.022 4.318 4.340 0.000 0.000 0.230 320 R C 2.310 178.476 176.300 -0.222 0.000 1.111 320 R CA 0.531 56.508 56.100 -0.205 0.000 0.976 320 R CB -0.883 29.283 30.300 -0.223 0.000 0.870 320 R HN 0.128 nan 8.270 nan 0.000 0.445 321 V N 0.629 120.379 119.914 -0.273 0.000 2.343 321 V HA -0.180 3.940 4.120 0.000 0.000 0.247 321 V C 2.524 178.637 176.094 0.033 0.000 1.051 321 V CA 1.408 63.620 62.300 -0.146 0.000 1.036 321 V CB -0.433 31.343 31.823 -0.077 0.000 0.654 321 V HN 0.002 nan 8.190 nan 0.000 0.451 322 V N 0.102 120.035 119.914 0.033 0.000 2.343 322 V HA -0.244 3.876 4.120 0.000 0.000 0.247 322 V C 2.301 178.365 176.094 -0.050 0.000 1.051 322 V CA 2.130 64.428 62.300 -0.003 0.000 1.036 322 V CB -0.689 31.003 31.823 -0.218 0.000 0.654 322 V HN 0.540 nan 8.190 nan 0.000 0.451 323 D N -0.101 120.247 120.400 -0.087 0.000 2.123 323 D HA -0.159 4.481 4.640 0.000 0.000 0.196 323 D C 1.941 178.188 176.300 -0.089 0.000 0.992 323 D CA 1.204 55.153 54.000 -0.084 0.000 0.833 323 D CB -0.270 40.480 40.800 -0.083 0.000 0.954 323 D HN 0.345 nan 8.370 nan 0.000 0.455 324 L N 0.668 121.830 121.223 -0.102 0.000 2.093 324 L HA 0.012 4.352 4.340 0.000 0.000 0.208 324 L C 2.058 178.837 176.870 -0.152 0.000 1.085 324 L CA 1.448 56.200 54.840 -0.147 0.000 0.755 324 L CB -0.643 41.333 42.059 -0.140 0.000 0.904 324 L HN -0.043 nan 8.230 nan 0.000 0.435 325 A N -0.971 121.806 122.820 -0.071 0.000 1.969 325 A HA -0.190 4.130 4.320 0.000 0.000 0.218 325 A C 1.947 179.509 177.584 -0.036 0.000 1.169 325 A CA 1.723 53.740 52.037 -0.033 0.000 0.635 325 A CB -0.695 18.346 19.000 0.068 0.000 0.810 325 A HN 0.483 nan 8.150 nan 0.000 0.445 326 D N 0.007 120.379 120.400 -0.045 0.000 2.144 326 D HA -0.085 4.555 4.640 0.000 0.000 0.200 326 D C 1.775 178.053 176.300 -0.037 0.000 0.978 326 D CA 0.919 54.895 54.000 -0.040 0.000 0.833 326 D CB -0.264 40.507 40.800 -0.048 0.000 0.961 326 D HN 0.531 nan 8.370 nan 0.000 0.470 327 I N 0.105 120.625 120.570 -0.083 0.000 2.252 327 I HA -0.204 3.966 4.170 0.000 0.000 0.245 327 I C 2.287 178.370 176.117 -0.055 0.000 1.102 327 I CA 0.471 61.715 61.300 -0.094 0.000 1.385 327 I CB -0.081 37.799 38.000 -0.199 0.000 1.064 327 I HN -0.105 nan 8.210 nan 0.000 0.414 328 V N 1.150 120.995 119.914 -0.115 0.000 2.332 328 V HA -0.316 3.804 4.120 0.000 0.000 0.248 328 V C 2.710 178.997 176.094 0.322 0.000 1.055 328 V CA 2.073 64.423 62.300 0.084 0.000 1.038 328 V CB -0.954 30.915 31.823 0.076 0.000 0.651 328 V HN 0.503 nan 8.190 nan 0.000 0.450 329 A N 0.459 123.378 122.820 0.165 0.000 1.898 329 A HA -0.188 4.132 4.320 0.000 0.000 0.216 329 A C 2.022 179.700 177.584 0.157 0.000 1.181 329 A CA 1.824 53.940 52.037 0.130 0.000 0.620 329 A CB -0.577 18.425 19.000 0.005 0.000 0.819 329 A HN 0.609 nan 8.150 nan 0.000 0.442 330 N N 0.009 118.776 118.700 0.113 0.000 2.331 330 N HA -0.065 4.675 4.740 0.000 0.000 0.180 330 N C 0.855 176.440 175.510 0.125 0.000 1.019 330 N CA 0.883 53.988 53.050 0.093 0.000 0.881 330 N CB -0.086 38.432 38.487 0.052 0.000 0.972 330 N HN 0.311 nan 8.380 nan 0.000 0.435 331 K N -0.337 120.177 120.400 0.189 0.000 2.410 331 K HA 0.055 4.375 4.320 0.000 0.000 0.200 331 K C 0.093 176.761 176.600 0.112 0.000 1.023 331 K CA -0.372 56.012 56.287 0.162 0.000 1.149 331 K CB 0.081 32.724 32.500 0.238 0.000 0.859 331 K HN 0.249 nan 8.250 nan 0.000 0.514 332 W N 3.459 124.743 121.300 -0.027 0.000 2.210 332 W HA -0.017 4.643 4.660 0.000 0.000 0.330 332 W C -0.031 176.296 176.519 -0.320 0.000 1.334 332 W CA 0.671 57.899 57.345 -0.195 0.000 1.227 332 W CB 0.525 29.949 29.460 -0.059 0.000 1.178 332 W HN 0.185 nan 8.180 nan 0.000 0.560 333 Q N 4.747 124.075 119.800 -0.786 0.000 3.180 333 Q HA 0.615 4.955 4.340 0.000 0.000 0.317 333 Q C -0.996 174.780 176.000 -0.373 0.000 0.824 333 Q CA -0.580 54.985 55.803 -0.397 0.000 0.926 333 Q CB 0.629 29.166 28.738 -0.335 0.000 1.487 333 Q HN 0.322 nan 8.270 nan 0.000 0.389 334 A N 0.000 122.762 122.820 -0.097 0.000 2.254 334 A HA 0.000 4.320 4.320 0.000 0.000 0.244 334 A CA 0.000 52.092 52.037 0.092 0.000 0.836 334 A CB 0.000 19.011 19.000 0.018 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486