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 2pkr_1_Q 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 GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQG 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 0.000 176.507 176.600 -0.156 0.000 0.988 0 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 0 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 1 L N 4.801 125.890 121.223 -0.224 0.000 2.584 1 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 1 L C -0.151 176.571 176.870 -0.246 0.000 1.195 1 L CA 0.873 55.508 54.840 -0.342 0.000 0.920 1 L CB 0.268 42.106 42.059 -0.368 0.000 1.173 1 L HN -0.020 nan 8.230 nan 0.000 0.489 2 K N 5.008 125.255 120.400 -0.255 0.000 2.310 2 K HA 0.290 4.610 4.320 -0.000 0.000 0.290 2 K C -0.908 175.569 176.600 -0.204 0.000 1.077 2 K CA -0.355 55.822 56.287 -0.183 0.000 0.922 2 K CB 0.866 33.276 32.500 -0.150 0.000 1.057 2 K HN 0.394 nan 8.250 nan 0.000 0.479 3 V N 2.143 121.958 119.914 -0.165 0.000 2.513 3 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 3 V C -0.132 175.825 176.094 -0.229 0.000 1.035 3 V CA -0.906 61.287 62.300 -0.178 0.000 0.889 3 V CB 1.656 33.441 31.823 -0.064 0.000 0.988 3 V HN 0.838 nan 8.190 nan 0.000 0.440 4 A N 5.258 127.853 122.820 -0.375 0.000 2.365 4 A HA 0.877 5.197 4.320 -0.000 0.000 0.318 4 A C -0.831 176.542 177.584 -0.351 0.000 1.091 4 A CA -0.598 51.156 52.037 -0.471 0.000 0.763 4 A CB 0.975 19.317 19.000 -1.096 0.000 1.248 4 A HN 0.758 nan 8.150 nan 0.000 0.442 5 I N 2.092 122.549 120.570 -0.188 0.000 2.321 5 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 5 I C -0.291 175.836 176.117 0.016 0.000 0.998 5 I CA -0.467 60.771 61.300 -0.103 0.000 1.227 5 I CB 1.571 39.589 38.000 0.029 0.000 1.368 5 I HN 0.686 nan 8.210 nan 0.000 0.466 6 N N 4.775 123.494 118.700 0.031 0.000 2.469 6 N HA 0.574 5.313 4.740 -0.000 0.000 0.253 6 N C -0.321 175.311 175.510 0.202 0.000 0.970 6 N CA 0.082 53.243 53.050 0.185 0.000 0.940 6 N CB 1.237 39.866 38.487 0.237 0.000 1.128 6 N HN 0.830 nan 8.380 nan 0.000 0.503 7 G N 2.940 111.880 108.800 0.233 0.000 2.860 7 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.547 7 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.547 7 G C -0.698 174.371 174.900 0.282 0.000 1.103 7 G CA -0.804 44.434 45.100 0.230 0.000 1.126 7 G HN 0.493 nan 8.290 nan 0.000 0.490 8 F N 3.561 123.568 119.950 0.095 0.000 2.833 8 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 8 F C 1.191 177.043 175.800 0.086 0.000 1.184 8 F CA -0.239 57.815 58.000 0.089 0.000 1.328 8 F CB -0.178 38.878 39.000 0.093 0.000 1.440 8 F HN 0.596 nan 8.300 nan 0.000 0.569 9 G N 1.008 109.845 108.800 0.061 0.000 2.641 9 G HA2 0.158 4.118 3.960 -0.000 0.000 0.239 9 G HA3 0.158 4.118 3.960 -0.000 0.000 0.239 9 G C 1.066 175.924 174.900 -0.070 0.000 1.402 9 G CA -0.419 44.677 45.100 -0.007 0.000 1.046 9 G HN 0.111 nan 8.290 nan 0.000 0.565 10 R N -0.721 119.771 120.500 -0.014 0.000 2.112 10 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 10 R C 2.357 178.671 176.300 0.023 0.000 1.137 10 R CA 1.011 57.111 56.100 -0.000 0.000 0.944 10 R CB -0.927 29.398 30.300 0.040 0.000 0.857 10 R HN 0.412 nan 8.270 nan 0.000 0.435 11 I N -0.327 120.279 120.570 0.061 0.000 2.353 11 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 11 I C 2.365 178.555 176.117 0.122 0.000 1.119 11 I CA 1.297 62.667 61.300 0.118 0.000 1.417 11 I CB -1.681 36.409 38.000 0.150 0.000 1.078 11 I HN 0.206 nan 8.210 nan 0.000 0.421 12 G N 1.181 110.031 108.800 0.083 0.000 2.418 12 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 12 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 12 G C 1.864 176.831 174.900 0.112 0.000 1.158 12 G CA 0.310 45.499 45.100 0.149 0.000 0.771 12 G HN 0.319 nan 8.290 nan 0.000 0.545 13 R N 0.112 120.474 120.500 -0.231 0.000 2.090 13 R HA 0.051 4.391 4.340 -0.000 0.000 0.228 13 R C 2.287 178.519 176.300 -0.112 0.000 1.110 13 R CA 0.747 56.606 56.100 -0.401 0.000 0.973 13 R CB -0.418 29.497 30.300 -0.641 0.000 0.869 13 R HN 0.328 nan 8.270 nan 0.000 0.440 14 N N 0.625 119.314 118.700 -0.018 0.000 2.120 14 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 14 N C 1.683 177.157 175.510 -0.060 0.000 1.024 14 N CA 1.104 54.173 53.050 0.032 0.000 0.852 14 N CB -0.129 38.420 38.487 0.103 0.000 1.003 14 N HN 0.082 nan 8.380 nan 0.000 0.424 15 F N 2.197 122.087 119.950 -0.100 0.000 2.095 15 F HA -0.152 4.374 4.527 -0.000 0.000 0.298 15 F C 2.332 178.087 175.800 -0.074 0.000 1.104 15 F CA 1.085 59.021 58.000 -0.106 0.000 1.232 15 F CB -0.565 38.418 39.000 -0.027 0.000 0.987 15 F HN -0.058 nan 8.300 nan 0.000 0.475 16 L N 0.698 121.969 121.223 0.079 0.000 2.046 16 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 16 L C 1.204 178.026 176.870 -0.079 0.000 1.077 16 L CA 1.158 56.021 54.840 0.039 0.000 0.747 16 L CB -0.336 41.902 42.059 0.299 0.000 0.896 16 L HN -0.015 nan 8.230 nan 0.000 0.432 17 R N -0.449 119.965 120.500 -0.142 0.000 3.152 17 R HA -0.034 4.306 4.340 -0.000 0.000 0.209 17 R C 0.365 176.648 176.300 -0.029 0.000 1.649 17 R CA 0.663 56.668 56.100 -0.157 0.000 1.185 17 R CB -0.556 29.564 30.300 -0.300 0.000 1.258 17 R HN 0.430 nan 8.270 nan 0.000 0.656 18 H N -0.426 118.604 119.070 -0.066 0.000 4.668 18 H HA -0.195 4.360 4.556 -0.000 0.000 0.095 18 H C 1.359 176.733 175.328 0.077 0.000 0.599 18 H CA 1.686 57.776 56.048 0.071 0.000 1.148 18 H CB -1.223 28.707 29.762 0.281 0.000 0.502 18 H HN 0.591 nan 8.280 nan 0.000 0.702 19 G N 1.175 110.021 108.800 0.076 0.000 2.813 19 G HA2 0.052 4.011 3.960 -0.000 0.000 0.209 19 G HA3 0.052 4.011 3.960 -0.000 0.000 0.209 19 G C 0.562 175.446 174.900 -0.027 0.000 1.150 19 G CA 0.117 45.242 45.100 0.042 0.000 0.785 19 G HN 0.206 nan 8.290 nan 0.000 0.535 20 R N 0.910 121.370 120.500 -0.067 0.000 2.539 20 R HA 0.353 4.693 4.340 -0.000 0.000 0.275 20 R C -0.018 176.234 176.300 -0.079 0.000 1.077 20 R CA -0.030 56.027 56.100 -0.072 0.000 1.097 20 R CB 0.709 30.951 30.300 -0.097 0.000 1.018 20 R HN 0.157 nan 8.270 nan 0.000 0.483 21 K N 1.585 121.950 120.400 -0.060 0.000 2.138 21 K HA 0.109 4.429 4.320 -0.000 0.000 0.263 21 K C -0.586 175.983 176.600 -0.052 0.000 0.965 21 K CA -0.647 55.605 56.287 -0.057 0.000 0.868 21 K CB 0.965 33.440 32.500 -0.041 0.000 1.083 21 K HN 0.505 nan 8.250 nan 0.000 0.443 22 D N 1.294 121.664 120.400 -0.051 0.000 2.802 22 D HA -0.164 4.476 4.640 -0.000 0.000 0.229 22 D C -0.502 175.769 176.300 -0.048 0.000 1.203 22 D CA 0.837 54.810 54.000 -0.045 0.000 0.712 22 D CB -0.733 40.046 40.800 -0.035 0.000 0.973 22 D HN 0.398 nan 8.370 nan 0.000 0.407 23 S N 0.962 116.628 115.700 -0.057 0.000 2.545 23 S HA 0.338 4.808 4.470 -0.000 0.000 0.275 23 S C -0.908 173.658 174.600 -0.057 0.000 1.299 23 S CA -1.107 57.056 58.200 -0.062 0.000 1.048 23 S CB 1.401 64.556 63.200 -0.076 0.000 0.938 23 S HN 0.086 nan 8.310 nan 0.000 0.496 24 P HA 0.204 nan 4.420 nan 0.000 0.255 24 P C -0.503 176.752 177.300 -0.075 0.000 1.248 24 P CA 0.174 63.238 63.100 -0.059 0.000 0.807 24 P CB 0.025 31.696 31.700 -0.047 0.000 1.150 25 L N 0.283 121.466 121.223 -0.066 0.000 2.325 25 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 25 L C -0.113 176.725 176.870 -0.053 0.000 1.023 25 L CA -0.687 54.116 54.840 -0.062 0.000 0.811 25 L CB 1.392 43.435 42.059 -0.026 0.000 1.249 25 L HN -0.246 nan 8.230 nan 0.000 0.431 26 D N 1.815 122.181 120.400 -0.058 0.000 2.421 26 D HA 0.283 4.923 4.640 -0.000 0.000 0.254 26 D C -0.988 175.293 176.300 -0.032 0.000 1.238 26 D CA -0.340 53.633 54.000 -0.043 0.000 0.919 26 D CB 1.794 42.559 40.800 -0.059 0.000 1.152 26 D HN 0.091 nan 8.370 nan 0.000 0.552 27 V N 4.980 124.897 119.914 0.006 0.000 2.387 27 V HA 0.091 4.211 4.120 -0.000 0.000 0.260 27 V C 1.609 177.700 176.094 -0.004 0.000 1.054 27 V CA -0.135 62.179 62.300 0.023 0.000 0.967 27 V CB 0.805 32.686 31.823 0.097 0.000 1.036 27 V HN 0.601 nan 8.190 nan 0.000 0.481 28 V N 3.462 123.352 119.914 -0.039 0.000 3.644 28 V HA 0.441 4.561 4.120 -0.000 0.000 0.267 28 V C 0.427 176.506 176.094 -0.025 0.000 1.277 28 V CA 0.308 62.590 62.300 -0.031 0.000 1.096 28 V CB 0.844 32.644 31.823 -0.038 0.000 0.828 28 V HN 0.503 nan 8.190 nan 0.000 0.446 29 V N 0.143 120.028 119.914 -0.049 0.000 3.147 29 V HA 0.623 4.743 4.120 -0.000 0.000 0.299 29 V C -1.864 174.207 176.094 -0.038 0.000 1.302 29 V CA -0.698 61.593 62.300 -0.015 0.000 1.015 29 V CB 2.557 34.421 31.823 0.068 0.000 1.086 29 V HN 0.298 nan 8.190 nan 0.000 0.437 30 I N 4.190 124.746 120.570 -0.025 0.000 2.499 30 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 30 I C -0.803 175.341 176.117 0.046 0.000 1.048 30 I CA -0.625 60.632 61.300 -0.073 0.000 1.062 30 I CB 2.094 39.874 38.000 -0.366 0.000 1.238 30 I HN 0.671 nan 8.210 nan 0.000 0.426 31 N N 4.973 123.766 118.700 0.155 0.000 2.500 31 N HA 0.136 4.875 4.740 -0.000 0.000 0.236 31 N C -1.219 174.374 175.510 0.138 0.000 1.022 31 N CA -0.116 53.043 53.050 0.181 0.000 0.935 31 N CB 0.608 39.264 38.487 0.282 0.000 1.147 31 N HN 0.425 nan 8.380 nan 0.000 0.512 32 D N 2.252 122.707 120.400 0.091 0.000 2.461 32 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 32 D C 0.897 177.262 176.300 0.108 0.000 1.094 32 D CA -0.312 53.764 54.000 0.127 0.000 0.868 32 D CB 1.038 41.905 40.800 0.111 0.000 1.062 32 D HN 0.622 nan 8.370 nan 0.000 0.530 33 T N 0.368 114.991 114.554 0.115 0.000 3.025 33 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 33 T C 1.147 175.895 174.700 0.080 0.000 1.126 33 T CA 0.402 62.554 62.100 0.087 0.000 1.105 33 T CB -0.014 68.906 68.868 0.087 0.000 0.884 33 T HN 0.297 nan 8.240 nan 0.000 0.522 37 V N 0.861 120.810 119.914 0.059 0.000 2.295 37 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 37 V C 2.865 179.012 176.094 0.089 0.000 1.049 37 V CA 2.116 64.452 62.300 0.060 0.000 1.024 37 V CB -0.427 31.422 31.823 0.043 0.000 0.648 37 V HN 0.637 nan 8.190 nan 0.000 0.447 38 K N -0.029 120.421 120.400 0.083 0.000 2.032 38 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 38 K C 2.157 178.844 176.600 0.145 0.000 1.048 38 K CA 1.634 57.980 56.287 0.099 0.000 0.927 38 K CB -0.555 31.983 32.500 0.063 0.000 0.712 38 K HN 0.514 nan 8.250 nan 0.000 0.441 39 Q N -0.006 119.873 119.800 0.132 0.000 2.084 39 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 39 Q C 2.019 178.168 176.000 0.250 0.000 0.978 39 Q CA 1.536 57.442 55.803 0.172 0.000 0.844 39 Q CB -0.054 28.766 28.738 0.137 0.000 0.898 39 Q HN 0.356 nan 8.270 nan 0.000 0.426 40 A N -0.273 122.695 122.820 0.247 0.000 1.873 40 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 40 A C 2.132 179.932 177.584 0.360 0.000 1.186 40 A CA 1.740 53.997 52.037 0.367 0.000 0.616 40 A CB -0.843 18.265 19.000 0.179 0.000 0.823 40 A HN 0.384 nan 8.150 nan 0.000 0.442 41 S N -1.397 114.447 115.700 0.240 0.000 2.356 41 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 41 S C 2.009 176.739 174.600 0.217 0.000 1.032 41 S CA 1.939 60.261 58.200 0.203 0.000 1.005 41 S CB -0.517 62.775 63.200 0.153 0.000 0.867 41 S HN 0.784 nan 8.310 nan 0.000 0.449 42 H N 0.846 120.016 119.070 0.167 0.000 2.293 42 H HA 0.101 4.658 4.556 0.000 0.000 0.300 42 H C 1.886 177.339 175.328 0.209 0.000 1.082 42 H CA 2.109 58.283 56.048 0.210 0.000 1.308 42 H CB -0.309 29.575 29.762 0.202 0.000 1.375 42 H HN 0.340 nan 8.280 nan 0.000 0.495 43 L N -0.150 121.223 121.223 0.250 0.000 2.376 43 L HA -0.071 4.268 4.340 -0.000 0.000 0.219 43 L C 2.121 179.006 176.870 0.026 0.000 1.133 43 L CA 0.346 55.266 54.840 0.133 0.000 0.816 43 L CB -0.186 41.953 42.059 0.133 0.000 0.933 43 L HN 0.329 nan 8.230 nan 0.000 0.449 44 L N 0.170 121.441 121.223 0.079 0.000 2.131 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 44 L C 2.423 179.300 176.870 0.012 0.000 1.087 44 L CA 1.685 56.550 54.840 0.042 0.000 0.767 44 L CB -0.388 41.828 42.059 0.262 0.000 0.917 44 L HN -0.010 nan 8.230 nan 0.000 0.441 45 K N -0.541 119.828 120.400 -0.052 0.000 2.031 45 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 45 K C -0.354 175.980 176.600 -0.443 0.000 1.049 45 K CA 1.310 57.432 56.287 -0.275 0.000 0.939 45 K CB -0.301 31.846 32.500 -0.589 0.000 0.717 45 K HN 0.330 nan 8.250 nan 0.000 0.438 46 Y N 0.945 121.173 120.300 -0.120 0.000 2.334 46 Y HA 0.340 4.889 4.550 -0.000 0.000 0.336 46 Y C -0.783 175.070 175.900 -0.078 0.000 0.960 46 Y CA -1.445 56.580 58.100 -0.125 0.000 1.164 46 Y CB 1.361 39.672 38.460 -0.249 0.000 1.155 46 Y HN -0.011 nan 8.280 nan 0.000 0.478 47 D N 1.567 122.015 120.400 0.081 0.000 2.505 47 D HA 0.177 4.816 4.640 -0.000 0.000 0.250 47 D C 0.219 176.541 176.300 0.037 0.000 1.164 47 D CA -0.129 53.893 54.000 0.036 0.000 0.870 47 D CB 1.805 42.594 40.800 -0.017 0.000 1.160 47 D HN 0.520 nan 8.370 nan 0.000 0.549 48 S N 2.636 118.362 115.700 0.044 0.000 2.440 48 S HA -0.127 4.343 4.470 -0.000 0.000 0.240 48 S C 1.771 176.380 174.600 0.015 0.000 1.014 48 S CA 0.932 59.154 58.200 0.036 0.000 0.980 48 S CB 0.206 63.435 63.200 0.049 0.000 0.775 48 S HN 0.619 nan 8.310 nan 0.000 0.499 49 I N -0.513 120.059 120.570 0.004 0.000 3.300 49 I HA 0.121 4.291 4.170 -0.000 0.000 0.279 49 I C 1.454 177.542 176.117 -0.049 0.000 1.172 49 I CA 0.504 61.792 61.300 -0.019 0.000 1.431 49 I CB 0.074 38.069 38.000 -0.008 0.000 1.240 49 I HN 0.148 nan 8.210 nan 0.000 0.453 50 L N 0.494 121.686 121.223 -0.051 0.000 2.446 50 L HA 0.332 4.672 4.340 -0.000 0.000 0.219 50 L C 1.061 177.883 176.870 -0.079 0.000 1.116 50 L CA 0.304 55.083 54.840 -0.102 0.000 0.844 50 L CB -0.502 41.495 42.059 -0.104 0.000 0.970 50 L HN 0.415 nan 8.230 nan 0.000 0.457 51 G N -0.069 108.713 108.800 -0.030 0.000 2.728 51 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.294 51 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.294 51 G C -0.281 174.637 174.900 0.029 0.000 1.342 51 G CA -0.622 44.478 45.100 0.001 0.000 0.866 51 G HN -0.044 nan 8.290 nan 0.000 0.534 52 T N 1.323 115.912 114.554 0.058 0.000 2.870 52 T HA 0.392 4.742 4.350 -0.000 0.000 0.300 52 T C 0.317 175.064 174.700 0.078 0.000 0.989 52 T CA 0.073 62.204 62.100 0.051 0.000 1.139 52 T CB 0.665 69.579 68.868 0.077 0.000 0.920 52 T HN 0.710 nan 8.240 nan 0.000 0.537 53 F N 3.763 123.625 119.950 -0.147 0.000 2.557 53 F HA 0.093 4.620 4.527 -0.000 0.000 0.384 53 F C 0.785 176.520 175.800 -0.108 0.000 1.057 53 F CA -1.827 56.101 58.000 -0.120 0.000 1.169 53 F CB -0.145 38.767 39.000 -0.147 0.000 1.070 53 F HN 0.514 nan 8.300 nan 0.000 0.554 54 D N 4.968 125.399 120.400 0.052 0.000 2.600 54 D HA 0.449 5.089 4.640 -0.000 0.000 0.226 54 D C -0.768 175.307 176.300 -0.375 0.000 1.119 54 D CA 0.333 54.262 54.000 -0.118 0.000 1.051 54 D CB -0.469 40.327 40.800 -0.006 0.000 1.106 54 D HN 0.651 nan 8.370 nan 0.000 0.491 55 A N 2.142 124.622 122.820 -0.567 0.000 2.608 55 A HA 0.361 4.681 4.320 -0.000 0.000 0.292 55 A C -1.217 176.121 177.584 -0.411 0.000 1.066 55 A CA -0.962 50.712 52.037 -0.605 0.000 0.676 55 A CB 1.096 19.375 19.000 -1.201 0.000 1.277 55 A HN 0.196 nan 8.150 nan 0.000 0.413 56 D N 1.521 121.764 120.400 -0.263 0.000 2.338 56 D HA 0.399 5.039 4.640 -0.000 0.000 0.255 56 D C -0.591 175.614 176.300 -0.158 0.000 1.237 56 D CA 0.556 54.458 54.000 -0.164 0.000 0.883 56 D CB 1.214 41.957 40.800 -0.095 0.000 1.087 56 D HN 0.218 nan 8.370 nan 0.000 0.485 57 V N 4.089 123.923 119.914 -0.133 0.000 2.409 57 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 57 V C 0.252 176.335 176.094 -0.018 0.000 1.020 57 V CA -0.644 61.616 62.300 -0.067 0.000 0.848 57 V CB 1.669 33.466 31.823 -0.044 0.000 0.990 57 V HN 0.501 nan 8.190 nan 0.000 0.430 58 K N 1.864 122.271 120.400 0.012 0.000 2.548 58 K HA 0.725 5.045 4.320 -0.000 0.000 0.282 58 K C -0.151 176.476 176.600 0.045 0.000 1.006 58 K CA -0.670 55.637 56.287 0.034 0.000 0.892 58 K CB 2.041 34.554 32.500 0.022 0.000 1.499 58 K HN 0.556 nan 8.250 nan 0.000 0.433 59 T N -1.482 113.104 114.554 0.053 0.000 2.994 59 T HA 0.429 4.779 4.350 -0.000 0.000 0.322 59 T C 1.248 175.968 174.700 0.034 0.000 1.199 59 T CA -0.036 62.093 62.100 0.049 0.000 0.945 59 T CB -0.489 68.412 68.868 0.056 0.000 1.754 59 T HN 0.884 nan 8.240 nan 0.000 0.571 60 G N 0.621 109.434 108.800 0.021 0.000 2.390 60 G HA2 -0.298 3.662 3.960 -0.000 0.000 1.024 60 G HA3 -0.298 3.662 3.960 -0.000 0.000 1.024 60 G C 0.599 175.512 174.900 0.021 0.000 1.408 60 G CA 0.891 46.003 45.100 0.019 0.000 0.850 60 G HN 1.029 nan 8.290 nan 0.000 0.537 61 D N -1.394 119.017 120.400 0.019 0.000 2.350 61 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 61 D C 1.462 177.773 176.300 0.020 0.000 1.031 61 D CA 1.086 55.098 54.000 0.019 0.000 0.861 61 D CB -0.155 40.654 40.800 0.016 0.000 0.926 61 D HN 0.519 nan 8.370 nan 0.000 0.520 62 S N -0.828 114.883 115.700 0.019 0.000 2.949 62 S HA 0.655 5.125 4.470 -0.000 0.000 0.246 62 S C -0.111 174.498 174.600 0.015 0.000 0.899 62 S CA -0.213 57.997 58.200 0.018 0.000 1.091 62 S CB 0.400 63.610 63.200 0.017 0.000 1.199 62 S HN 0.393 nan 8.310 nan 0.000 0.507 63 A N 1.303 124.132 122.820 0.014 0.000 2.566 63 A HA 0.846 5.166 4.320 -0.000 0.000 0.290 63 A C -1.306 176.285 177.584 0.012 0.000 1.071 63 A CA -0.894 51.148 52.037 0.008 0.000 0.658 63 A CB 0.631 19.637 19.000 0.010 0.000 1.285 63 A HN 1.113 nan 8.150 nan 0.000 0.427 64 I N -1.653 118.920 120.570 0.005 0.000 3.042 64 I HA 0.907 5.077 4.170 -0.000 0.000 0.310 64 I C -0.322 175.805 176.117 0.017 0.000 1.117 64 I CA -0.667 60.644 61.300 0.019 0.000 1.003 64 I CB 2.431 40.448 38.000 0.027 0.000 1.228 64 I HN 0.867 nan 8.210 nan 0.000 0.443 65 S N 2.618 118.330 115.700 0.021 0.000 2.526 65 S HA 0.802 5.272 4.470 -0.000 0.000 0.293 65 S C -0.962 173.642 174.600 0.006 0.000 1.092 65 S CA -0.591 57.617 58.200 0.014 0.000 0.980 65 S CB 1.922 65.127 63.200 0.008 0.000 1.048 65 S HN 0.597 nan 8.310 nan 0.000 0.483 66 V N 2.923 122.839 119.914 0.003 0.000 2.357 66 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 66 V C -0.726 175.346 176.094 -0.037 0.000 1.015 66 V CA -0.577 61.696 62.300 -0.045 0.000 0.827 66 V CB 0.582 32.393 31.823 -0.021 0.000 1.018 66 V HN 1.085 nan 8.190 nan 0.000 0.432 67 D N 4.390 124.747 120.400 -0.071 0.000 2.723 67 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 67 D C 1.348 177.648 176.300 -0.001 0.000 1.138 67 D CA 1.871 55.852 54.000 -0.032 0.000 0.676 67 D CB -1.070 39.745 40.800 0.024 0.000 1.069 67 D HN 1.328 nan 8.370 nan 0.000 0.430 68 G N -0.114 108.682 108.800 -0.006 0.000 2.268 68 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.240 68 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.240 68 G C 0.400 175.306 174.900 0.010 0.000 1.010 68 G CA 0.575 45.676 45.100 0.002 0.000 0.618 68 G HN 0.605 nan 8.290 nan 0.000 0.516 69 K N 1.420 121.832 120.400 0.021 0.000 2.349 69 K HA 0.514 4.834 4.320 -0.000 0.000 0.289 69 K C 0.336 176.949 176.600 0.022 0.000 1.064 69 K CA -0.453 55.849 56.287 0.026 0.000 0.947 69 K CB 0.689 33.216 32.500 0.045 0.000 1.007 69 K HN 0.059 nan 8.250 nan 0.000 0.478 70 V N 6.697 126.620 119.914 0.015 0.000 2.583 70 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 70 V C 0.300 176.400 176.094 0.011 0.000 1.051 70 V CA -0.337 61.971 62.300 0.013 0.000 1.010 70 V CB 0.946 32.775 31.823 0.010 0.000 0.988 70 V HN 0.683 nan 8.190 nan 0.000 0.478 71 I N 4.194 124.767 120.570 0.006 0.000 2.436 71 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 71 I C -0.085 176.025 176.117 -0.012 0.000 1.010 71 I CA -0.969 60.327 61.300 -0.006 0.000 1.098 71 I CB 1.912 39.901 38.000 -0.017 0.000 1.266 71 I HN 0.491 nan 8.210 nan 0.000 0.434 72 K N 5.186 125.586 120.400 -0.000 0.000 2.355 72 K HA 0.388 4.708 4.320 -0.000 0.000 0.270 72 K C -1.165 175.437 176.600 0.003 0.000 1.003 72 K CA 0.054 56.349 56.287 0.014 0.000 0.957 72 K CB 0.883 33.408 32.500 0.042 0.000 0.939 72 K HN 0.381 nan 8.250 nan 0.000 0.482 73 V N 5.879 125.797 119.914 0.006 0.000 2.443 73 V HA 0.386 4.506 4.120 -0.000 0.000 0.293 73 V C -0.581 175.528 176.094 0.025 0.000 1.021 73 V CA -0.784 61.514 62.300 -0.004 0.000 0.848 73 V CB 1.212 33.020 31.823 -0.024 0.000 0.998 73 V HN 0.703 nan 8.190 nan 0.000 0.424 74 V N 1.863 121.805 119.914 0.047 0.000 3.166 74 V HA 0.942 5.062 4.120 -0.000 0.000 0.317 74 V C -0.142 175.971 176.094 0.032 0.000 1.136 74 V CA -0.714 61.606 62.300 0.033 0.000 1.035 74 V CB 2.212 34.048 31.823 0.020 0.000 1.110 74 V HN 0.785 nan 8.190 nan 0.000 0.450 75 S N 1.179 116.885 115.700 0.011 0.000 2.673 75 S HA 0.498 4.968 4.470 -0.000 0.000 0.256 75 S C -1.626 172.974 174.600 0.001 0.000 1.141 75 S CA -0.394 57.820 58.200 0.023 0.000 1.109 75 S CB 0.217 63.434 63.200 0.030 0.000 1.101 75 S HN 1.113 nan 8.310 nan 0.000 0.471 76 D N 2.511 122.912 120.400 0.001 0.000 2.966 76 D HA 0.314 4.954 4.640 -0.000 0.000 0.222 76 D C 0.628 176.941 176.300 0.021 0.000 1.292 76 D CA -0.460 53.529 54.000 -0.018 0.000 0.907 76 D CB 1.495 42.243 40.800 -0.086 0.000 1.621 76 D HN 0.515 nan 8.370 nan 0.000 0.557 77 R N 1.526 122.052 120.500 0.044 0.000 2.236 77 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 77 R C 0.566 176.937 176.300 0.117 0.000 1.036 77 R CA 0.242 56.406 56.100 0.106 0.000 1.001 77 R CB 0.131 30.486 30.300 0.092 0.000 0.896 77 R HN 0.168 nan 8.270 nan 0.000 0.464 78 N N 1.227 119.931 118.700 0.006 0.000 2.527 78 N HA 0.120 4.860 4.740 -0.000 0.000 0.236 78 N C -2.146 173.238 175.510 -0.209 0.000 0.999 78 N CA -2.351 50.657 53.050 -0.071 0.000 0.935 78 N CB 1.684 40.134 38.487 -0.062 0.000 1.132 78 N HN -0.205 nan 8.380 nan 0.000 0.511 79 P HA -0.173 nan 4.420 nan 0.000 0.218 79 P C 1.485 178.532 177.300 -0.421 0.000 1.146 79 P CA 0.917 63.712 63.100 -0.508 0.000 0.813 79 P CB 0.220 31.295 31.700 -1.041 0.000 0.778 80 V N -2.492 117.225 119.914 -0.328 0.000 2.594 80 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 80 V C 1.448 177.412 176.094 -0.216 0.000 1.069 80 V CA 1.989 64.151 62.300 -0.230 0.000 1.082 80 V CB -1.808 29.919 31.823 -0.161 0.000 0.680 80 V HN 0.111 nan 8.190 nan 0.000 0.469 81 N N 0.306 118.870 118.700 -0.226 0.000 2.398 81 N HA 0.286 5.026 4.740 -0.000 0.000 0.188 81 N C 0.237 175.574 175.510 -0.288 0.000 1.122 81 N CA -0.187 52.741 53.050 -0.204 0.000 0.866 81 N CB -0.036 38.362 38.487 -0.149 0.000 0.970 81 N HN 0.453 nan 8.380 nan 0.000 0.462 82 L N 2.126 123.068 121.223 -0.468 0.000 2.439 82 L HA 0.147 4.487 4.340 -0.000 0.000 0.269 82 L C -1.422 175.057 176.870 -0.650 0.000 1.179 82 L CA -1.311 53.053 54.840 -0.794 0.000 0.828 82 L CB 0.342 41.484 42.059 -1.529 0.000 1.106 82 L HN -0.072 nan 8.230 nan 0.000 0.467 83 P HA -0.041 nan 4.420 nan 0.000 0.243 83 P C 0.668 178.116 177.300 0.247 0.000 1.668 83 P CA 0.196 63.245 63.100 -0.087 0.000 0.898 83 P CB -0.161 31.527 31.700 -0.020 0.000 1.637 84 W N 0.478 121.791 121.300 0.022 0.000 2.355 84 W HA -0.088 4.572 4.660 0.000 0.000 0.309 84 W C 2.494 179.027 176.519 0.024 0.000 1.206 84 W CA 0.573 57.932 57.345 0.024 0.000 1.284 84 W CB -1.091 28.393 29.460 0.041 0.000 1.145 84 W HN 0.118 nan 8.180 nan 0.000 0.502 85 G N 0.531 109.498 108.800 0.279 0.000 2.418 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 85 G C 1.017 175.992 174.900 0.126 0.000 1.158 85 G CA 1.478 46.676 45.100 0.164 0.000 0.771 85 G HN 0.109 nan 8.290 nan 0.000 0.545 86 D N 0.498 120.967 120.400 0.114 0.000 2.144 86 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 86 D C 2.485 178.841 176.300 0.093 0.000 0.984 86 D CA 0.837 54.887 54.000 0.083 0.000 0.834 86 D CB -0.201 40.635 40.800 0.060 0.000 0.955 86 D HN 0.335 nan 8.370 nan 0.000 0.465 87 M N -0.868 118.815 119.600 0.139 0.000 2.541 87 M HA 0.136 4.616 4.480 -0.000 0.000 0.252 87 M C 1.005 177.351 176.300 0.076 0.000 1.125 87 M CA 0.575 55.945 55.300 0.117 0.000 1.091 87 M CB 0.588 33.291 32.600 0.172 0.000 1.420 87 M HN 0.066 nan 8.290 nan 0.000 0.486 88 G N 1.865 110.718 108.800 0.088 0.000 2.182 88 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 88 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 88 G C -0.061 174.849 174.900 0.015 0.000 1.042 88 G CA -0.518 44.615 45.100 0.055 0.000 0.775 88 G HN 0.341 nan 8.290 nan 0.000 0.501 89 I N 1.227 121.802 120.570 0.009 0.000 2.662 89 I HA 0.065 4.235 4.170 -0.000 0.000 0.285 89 I C 1.104 177.169 176.117 -0.086 0.000 1.161 89 I CA 0.091 61.319 61.300 -0.120 0.000 1.415 89 I CB 0.547 38.357 38.000 -0.317 0.000 1.385 89 I HN 0.136 nan 8.210 nan 0.000 0.552 90 D N 5.037 125.361 120.400 -0.127 0.000 2.162 90 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 90 D C 0.473 176.799 176.300 0.043 0.000 0.964 90 D CA 1.063 55.032 54.000 -0.051 0.000 0.847 90 D CB 0.489 41.045 40.800 -0.406 0.000 0.988 90 D HN 0.297 nan 8.370 nan 0.000 0.480 91 L N 0.879 122.032 121.223 -0.117 0.000 2.409 91 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 91 L C -1.359 175.362 176.870 -0.248 0.000 0.980 91 L CA -0.664 54.128 54.840 -0.079 0.000 0.826 91 L CB 2.358 44.409 42.059 -0.014 0.000 1.268 91 L HN -0.346 nan 8.230 nan 0.000 0.407 92 V N 6.156 125.904 119.914 -0.276 0.000 2.394 92 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 92 V C 0.050 175.961 176.094 -0.305 0.000 1.031 92 V CA -0.569 61.477 62.300 -0.423 0.000 0.881 92 V CB 1.547 33.016 31.823 -0.590 0.000 0.982 92 V HN 0.495 nan 8.190 nan 0.000 0.451 93 I N 4.455 124.827 120.570 -0.331 0.000 2.308 93 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 93 I C 0.597 176.596 176.117 -0.197 0.000 1.078 93 I CA -0.200 60.906 61.300 -0.322 0.000 1.292 93 I CB 0.682 38.322 38.000 -0.599 0.000 1.423 93 I HN 0.572 nan 8.210 nan 0.000 0.493 94 E N 5.347 125.492 120.200 -0.090 0.000 1.996 94 E HA 0.331 4.681 4.350 -0.000 0.000 0.280 94 E C 0.809 177.455 176.600 0.078 0.000 1.092 94 E CA -0.078 56.350 56.400 0.046 0.000 0.862 94 E CB 1.126 30.914 29.700 0.147 0.000 1.066 94 E HN 0.735 nan 8.360 nan 0.000 0.396 95 G N 2.143 110.998 108.800 0.091 0.000 3.993 95 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.294 95 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.294 95 G C 1.054 176.023 174.900 0.115 0.000 1.043 95 G CA 0.227 45.383 45.100 0.093 0.000 0.839 95 G HN 0.485 nan 8.290 nan 0.000 0.516 96 T N -3.616 111.028 114.554 0.150 0.000 3.054 96 T HA 0.302 4.652 4.350 -0.000 0.000 0.259 96 T C 2.099 176.815 174.700 0.026 0.000 1.092 96 T CA 1.168 63.337 62.100 0.116 0.000 1.121 96 T CB 0.076 69.052 68.868 0.180 0.000 0.912 96 T HN 1.214 nan 8.240 nan 0.000 0.489 97 G N 0.728 109.545 108.800 0.028 0.000 2.184 97 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 97 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 97 G C 0.875 175.714 174.900 -0.102 0.000 0.975 97 G CA 0.744 45.833 45.100 -0.019 0.000 0.642 97 G HN 1.480 nan 8.290 nan 0.000 0.536 98 V N -4.147 115.631 119.914 -0.226 0.000 3.604 98 V HA 0.667 4.787 4.120 -0.000 0.000 0.277 98 V C 0.748 176.461 176.094 -0.636 0.000 1.399 98 V CA 0.278 62.285 62.300 -0.488 0.000 1.034 98 V CB -0.151 31.235 31.823 -0.728 0.000 0.824 98 V HN 0.296 nan 8.190 nan 0.000 0.439 99 F N 2.063 122.048 119.950 0.058 0.000 2.438 99 F HA 0.563 5.090 4.527 -0.000 0.000 0.315 99 F C 1.038 176.881 175.800 0.070 0.000 1.258 99 F CA -0.640 57.395 58.000 0.060 0.000 1.180 99 F CB 1.269 40.319 39.000 0.084 0.000 1.412 99 F HN 0.042 nan 8.300 nan 0.000 0.544 100 V N -2.937 117.068 119.914 0.151 0.000 3.621 100 V HA 0.201 4.321 4.120 -0.000 0.000 0.285 100 V C 0.382 176.534 176.094 0.095 0.000 1.346 100 V CA 0.016 62.384 62.300 0.113 0.000 1.104 100 V CB -0.647 31.212 31.823 0.060 0.000 0.913 100 V HN 0.306 nan 8.190 nan 0.000 0.432 101 D N -0.433 120.029 120.400 0.103 0.000 2.494 101 D HA 0.315 4.955 4.640 -0.000 0.000 0.259 101 D C 1.139 177.489 176.300 0.084 0.000 1.109 101 D CA -0.947 53.098 54.000 0.075 0.000 1.040 101 D CB 1.165 42.000 40.800 0.058 0.000 1.175 101 D HN -0.103 nan 8.370 nan 0.000 0.584 102 R N -0.614 119.922 120.500 0.059 0.000 2.081 102 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 102 R C 1.150 177.481 176.300 0.051 0.000 1.131 102 R CA 1.447 57.580 56.100 0.054 0.000 0.960 102 R CB -0.200 30.121 30.300 0.035 0.000 0.856 102 R HN 0.526 nan 8.270 nan 0.000 0.436 103 D N -0.509 119.919 120.400 0.047 0.000 2.144 103 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 103 D C 1.798 178.124 176.300 0.043 0.000 0.984 103 D CA 1.487 55.508 54.000 0.036 0.000 0.834 103 D CB -0.358 40.462 40.800 0.034 0.000 0.955 103 D HN 0.378 nan 8.370 nan 0.000 0.465 104 G N 0.801 109.663 108.800 0.104 0.000 2.424 104 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 104 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 104 G C 1.706 176.636 174.900 0.049 0.000 1.202 104 G CA 1.067 46.281 45.100 0.190 0.000 0.793 104 G HN 0.365 nan 8.290 nan 0.000 0.534 105 A N 0.762 123.666 122.820 0.139 0.000 2.015 105 A HA 0.200 4.520 4.320 -0.000 0.000 0.219 105 A C 2.595 180.233 177.584 0.090 0.000 1.163 105 A CA 1.871 54.006 52.037 0.164 0.000 0.646 105 A CB -0.833 18.285 19.000 0.197 0.000 0.806 105 A HN 0.535 nan 8.150 nan 0.000 0.448 106 G N -0.233 108.590 108.800 0.039 0.000 2.471 106 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 106 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 106 G C 1.514 176.396 174.900 -0.030 0.000 1.125 106 G CA 0.907 46.022 45.100 0.026 0.000 0.775 106 G HN 0.600 nan 8.290 nan 0.000 0.548 107 K N -0.214 120.091 120.400 -0.158 0.000 2.211 107 K HA -0.110 4.209 4.320 -0.000 0.000 0.204 107 K C 2.055 178.521 176.600 -0.222 0.000 1.047 107 K CA 1.029 57.159 56.287 -0.262 0.000 0.935 107 K CB -0.169 32.042 32.500 -0.481 0.000 0.728 107 K HN 0.359 nan 8.250 nan 0.000 0.452 108 H N 0.387 119.453 119.070 -0.006 0.000 2.462 108 H HA -0.000 4.556 4.556 -0.000 0.000 0.292 108 H C 2.053 177.496 175.328 0.193 0.000 1.049 108 H CA 0.903 57.053 56.048 0.169 0.000 1.334 108 H CB 0.056 29.967 29.762 0.249 0.000 1.404 108 H HN 0.153 nan 8.280 nan 0.000 0.544 109 L N 0.275 121.617 121.223 0.199 0.000 2.131 109 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 109 L C 2.530 179.457 176.870 0.096 0.000 1.087 109 L CA 0.786 55.711 54.840 0.141 0.000 0.767 109 L CB -0.362 41.751 42.059 0.089 0.000 0.917 109 L HN 0.163 nan 8.230 nan 0.000 0.441 110 Q N 0.233 120.059 119.800 0.044 0.000 2.124 110 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 110 Q C 2.279 178.286 176.000 0.013 0.000 0.977 110 Q CA 1.602 57.410 55.803 0.008 0.000 0.850 110 Q CB -0.235 28.480 28.738 -0.037 0.000 0.901 110 Q HN 0.555 nan 8.270 nan 0.000 0.429 111 A N -0.379 122.454 122.820 0.021 0.000 2.206 111 A HA 0.205 4.524 4.320 -0.000 0.000 0.211 111 A C 1.519 179.174 177.584 0.118 0.000 1.158 111 A CA 1.087 53.121 52.037 -0.005 0.000 0.761 111 A CB -0.120 18.789 19.000 -0.153 0.000 0.801 111 A HN 0.505 nan 8.150 nan 0.000 0.473 112 G N -2.504 106.401 108.800 0.176 0.000 2.229 112 G HA2 0.175 4.135 3.960 -0.000 0.000 0.189 112 G HA3 0.175 4.135 3.960 -0.000 0.000 0.189 112 G C 0.424 175.463 174.900 0.232 0.000 1.000 112 G CA 0.034 45.248 45.100 0.190 0.000 0.663 112 G HN 1.467 nan 8.290 nan 0.000 0.493 113 A N 0.410 123.418 122.820 0.314 0.000 2.462 113 A HA 0.656 4.976 4.320 -0.000 0.000 0.243 113 A C 1.255 178.929 177.584 0.149 0.000 1.076 113 A CA 1.104 53.255 52.037 0.191 0.000 0.773 113 A CB 0.349 19.434 19.000 0.141 0.000 1.010 113 A HN 0.374 nan 8.150 nan 0.000 0.493 114 K N 0.399 120.886 120.400 0.144 0.000 2.186 114 K HA 0.037 4.356 4.320 -0.000 0.000 0.202 114 K C 0.639 177.305 176.600 0.111 0.000 1.052 114 K CA 1.074 57.458 56.287 0.162 0.000 0.965 114 K CB 0.135 32.818 32.500 0.304 0.000 0.746 114 K HN 0.640 nan 8.250 nan 0.000 0.457 115 K N 0.426 120.908 120.400 0.136 0.000 2.551 115 K HA 0.336 4.656 4.320 -0.000 0.000 0.269 115 K C -1.848 174.790 176.600 0.062 0.000 0.949 115 K CA -0.594 55.747 56.287 0.090 0.000 0.849 115 K CB 2.461 35.033 32.500 0.121 0.000 1.411 115 K HN -0.256 nan 8.250 nan 0.000 0.432 116 V N 3.674 123.623 119.914 0.058 0.000 2.588 116 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 116 V C -0.779 175.341 176.094 0.043 0.000 1.042 116 V CA -0.915 61.407 62.300 0.036 0.000 0.877 116 V CB 1.654 33.535 31.823 0.097 0.000 0.996 116 V HN 0.676 nan 8.190 nan 0.000 0.425 117 L N 6.010 127.232 121.223 -0.001 0.000 2.324 117 L HA 0.607 4.947 4.340 -0.000 0.000 0.274 117 L C -0.633 176.244 176.870 0.011 0.000 1.012 117 L CA -0.407 54.436 54.840 0.006 0.000 0.859 117 L CB 0.836 42.870 42.059 -0.042 0.000 1.224 117 L HN 0.580 nan 8.230 nan 0.000 0.429 118 I N 3.746 124.354 120.570 0.064 0.000 2.452 118 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 118 I C 1.211 177.393 176.117 0.108 0.000 1.079 118 I CA -0.065 61.288 61.300 0.089 0.000 1.387 118 I CB 1.429 39.494 38.000 0.109 0.000 1.404 118 I HN 0.599 nan 8.210 nan 0.000 0.522 119 T N 3.368 117.994 114.554 0.120 0.000 3.624 119 T HA 0.607 4.957 4.350 -0.000 0.000 0.231 119 T C 0.040 174.883 174.700 0.238 0.000 0.865 119 T CA -0.277 61.965 62.100 0.235 0.000 0.926 119 T CB -0.441 68.566 68.868 0.233 0.000 1.189 119 T HN 0.751 nan 8.240 nan 0.000 0.640 120 A N 1.005 123.935 122.820 0.183 0.000 2.515 120 A HA 0.743 5.063 4.320 -0.000 0.000 0.292 120 A C -3.008 174.630 177.584 0.090 0.000 1.065 120 A CA -1.535 50.562 52.037 0.099 0.000 0.641 120 A CB 0.255 19.280 19.000 0.043 0.000 1.306 120 A HN 0.253 nan 8.150 nan 0.000 0.441 121 P HA 0.276 nan 4.420 nan 0.000 0.321 121 P C -0.815 176.508 177.300 0.038 0.000 1.338 121 P CA 0.178 63.301 63.100 0.039 0.000 0.764 121 P CB 0.266 31.976 31.700 0.016 0.000 1.641 122 K N -0.714 119.703 120.400 0.027 0.000 2.464 122 K HA 0.587 4.907 4.320 -0.000 0.000 0.253 122 K C 0.278 176.888 176.600 0.016 0.000 0.933 122 K CA -0.169 56.128 56.287 0.018 0.000 0.801 122 K CB 1.511 34.023 32.500 0.019 0.000 1.271 122 K HN 0.832 nan 8.250 nan 0.000 0.430 123 G N 2.132 110.937 108.800 0.007 0.000 2.553 123 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.242 123 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.242 123 G C -0.690 174.210 174.900 -0.001 0.000 1.277 123 G CA 0.021 45.124 45.100 0.005 0.000 0.910 123 G HN 0.625 nan 8.290 nan 0.000 0.576 124 D N 0.885 121.284 120.400 -0.000 0.000 2.545 124 D HA 0.455 5.095 4.640 -0.000 0.000 0.227 124 D C 0.416 176.714 176.300 -0.003 0.000 1.150 124 D CA 0.144 54.141 54.000 -0.006 0.000 1.046 124 D CB -0.659 40.138 40.800 -0.005 0.000 1.098 124 D HN 0.526 nan 8.370 nan 0.000 0.502 125 I N 3.087 123.651 120.570 -0.009 0.000 2.418 125 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 125 I C -2.057 174.034 176.117 -0.044 0.000 1.008 125 I CA -2.458 58.841 61.300 -0.002 0.000 1.104 125 I CB 2.096 40.109 38.000 0.021 0.000 1.264 125 I HN 0.067 nan 8.210 nan 0.000 0.438 126 P HA 0.046 nan 4.420 nan 0.000 0.263 126 P C -0.788 176.312 177.300 -0.333 0.000 1.195 126 P CA 0.265 63.246 63.100 -0.198 0.000 0.762 126 P CB 0.354 32.034 31.700 -0.034 0.000 0.799 127 T N 3.796 118.057 114.554 -0.488 0.000 2.797 127 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 127 T C -0.712 173.659 174.700 -0.547 0.000 0.991 127 T CA -0.150 61.737 62.100 -0.355 0.000 0.979 127 T CB 0.355 69.126 68.868 -0.161 0.000 0.943 127 T HN 0.132 nan 8.240 nan 0.000 0.444 128 Y N 0.650 120.972 120.300 0.037 0.000 2.512 128 Y HA 0.645 5.195 4.550 -0.000 0.000 0.348 128 Y C -0.402 175.502 175.900 0.007 0.000 0.990 128 Y CA -1.194 56.921 58.100 0.026 0.000 1.033 128 Y CB 1.838 40.315 38.460 0.029 0.000 1.259 128 Y HN 0.301 nan 8.280 nan 0.000 0.461 129 V N 3.268 123.279 119.914 0.161 0.000 2.482 129 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 129 V C -0.628 175.504 176.094 0.064 0.000 1.026 129 V CA -1.061 61.286 62.300 0.078 0.000 0.856 129 V CB 1.697 33.545 31.823 0.042 0.000 1.001 129 V HN 0.598 nan 8.190 nan 0.000 0.424 130 V N 5.123 125.053 119.914 0.026 0.000 2.540 130 V HA 0.392 4.512 4.120 -0.000 0.000 0.297 130 V C 1.480 177.584 176.094 0.015 0.000 1.024 130 V CA 1.814 64.118 62.300 0.008 0.000 1.105 130 V CB 0.335 32.142 31.823 -0.027 0.000 0.938 130 V HN 1.309 nan 8.190 nan 0.000 0.482 131 G N 3.479 112.292 108.800 0.022 0.000 2.194 131 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.236 131 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.236 131 G C 0.349 175.268 174.900 0.032 0.000 0.987 131 G CA 0.255 45.371 45.100 0.027 0.000 0.635 131 G HN 0.652 nan 8.290 nan 0.000 0.520 132 V N 0.245 120.181 119.914 0.038 0.000 2.948 132 V HA 0.262 4.382 4.120 -0.000 0.000 0.234 132 V C 1.392 177.519 176.094 0.055 0.000 1.205 132 V CA 1.896 64.219 62.300 0.037 0.000 1.234 132 V CB 0.405 32.242 31.823 0.023 0.000 1.020 132 V HN 0.764 nan 8.190 nan 0.000 0.491 133 N N -0.116 118.639 118.700 0.091 0.000 2.286 133 N HA -0.009 4.731 4.740 -0.000 0.000 0.245 133 N C 1.200 176.838 175.510 0.213 0.000 1.363 133 N CA 0.281 53.412 53.050 0.134 0.000 0.822 133 N CB 0.283 38.848 38.487 0.131 0.000 1.345 133 N HN 0.326 nan 8.380 nan 0.000 0.494 134 E N 1.723 122.005 120.200 0.137 0.000 2.265 134 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 134 E C 0.811 177.420 176.600 0.015 0.000 0.996 134 E CA 1.142 57.575 56.400 0.055 0.000 0.832 134 E CB -0.226 29.462 29.700 -0.020 0.000 0.756 134 E HN 0.602 nan 8.360 nan 0.000 0.491 135 E N 0.425 120.657 120.200 0.053 0.000 2.401 135 E HA -0.061 4.289 4.350 -0.000 0.000 0.199 135 E C 1.721 178.357 176.600 0.059 0.000 1.023 135 E CA 0.759 57.187 56.400 0.045 0.000 0.859 135 E CB -0.188 29.537 29.700 0.041 0.000 0.780 135 E HN 0.522 nan 8.360 nan 0.000 0.523 136 G N 0.175 109.045 108.800 0.117 0.000 2.880 136 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.209 136 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.209 136 G C 0.214 175.205 174.900 0.151 0.000 1.157 136 G CA -0.379 44.821 45.100 0.168 0.000 0.779 136 G HN 0.196 nan 8.290 nan 0.000 0.539 137 Y N 3.041 123.202 120.300 -0.231 0.000 2.597 137 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 137 Y C 0.439 176.248 175.900 -0.151 0.000 1.216 137 Y CA -0.066 57.750 58.100 -0.474 0.000 1.463 137 Y CB 0.775 38.748 38.460 -0.811 0.000 1.303 137 Y HN 0.046 nan 8.280 nan 0.000 0.576 138 T N 1.543 115.489 114.554 -1.014 0.000 2.909 138 T HA 0.173 4.523 4.350 -0.000 0.000 0.299 138 T C 0.206 174.309 174.700 -0.996 0.000 1.073 138 T CA -0.718 60.939 62.100 -0.738 0.000 0.999 138 T CB 1.165 69.846 68.868 -0.313 0.000 1.098 138 T HN 0.809 nan 8.240 nan 0.000 0.477 139 H N 2.134 120.795 119.070 -0.682 0.000 2.489 139 H HA 0.082 4.638 4.556 -0.000 0.000 0.295 139 H C 2.208 177.299 175.328 -0.395 0.000 1.082 139 H CA 2.078 57.819 56.048 -0.510 0.000 1.295 139 H CB -0.334 29.193 29.762 -0.390 0.000 1.380 139 H HN 0.830 nan 8.280 nan 0.000 0.548 140 A N -0.099 122.539 122.820 -0.303 0.000 2.070 140 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 140 A C 0.719 178.178 177.584 -0.207 0.000 1.159 140 A CA 0.886 52.789 52.037 -0.223 0.000 0.656 140 A CB -0.067 18.849 19.000 -0.140 0.000 0.800 140 A HN 0.336 nan 8.150 nan 0.000 0.453 141 D N 0.978 121.245 120.400 -0.222 0.000 2.346 141 D HA 0.115 4.755 4.640 -0.000 0.000 0.267 141 D C 1.458 177.719 176.300 -0.065 0.000 1.320 141 D CA 1.002 54.955 54.000 -0.078 0.000 0.951 141 D CB 0.959 41.791 40.800 0.053 0.000 1.079 141 D HN 0.482 nan 8.370 nan 0.000 0.509 142 T N -0.091 114.431 114.554 -0.052 0.000 3.023 142 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 142 T C 1.052 175.769 174.700 0.027 0.000 1.093 142 T CA 0.434 62.510 62.100 -0.040 0.000 1.129 142 T CB 0.317 69.169 68.868 -0.026 0.000 0.899 142 T HN 0.303 nan 8.240 nan 0.000 0.491 143 I N 2.180 122.784 120.570 0.057 0.000 2.512 143 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 143 I C -0.685 175.502 176.117 0.117 0.000 1.069 143 I CA -1.377 59.974 61.300 0.085 0.000 1.056 143 I CB 2.161 40.208 38.000 0.078 0.000 1.229 143 I HN 0.256 nan 8.210 nan 0.000 0.429 144 I N 1.926 122.582 120.570 0.143 0.000 3.002 144 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 144 I C -0.606 175.595 176.117 0.139 0.000 1.087 144 I CA -0.602 60.814 61.300 0.193 0.000 1.017 144 I CB 2.328 40.526 38.000 0.329 0.000 1.226 144 I HN 0.492 nan 8.210 nan 0.000 0.443 145 S N 1.771 117.548 115.700 0.129 0.000 2.521 145 S HA 0.386 4.856 4.470 -0.000 0.000 0.295 145 S C -0.221 174.451 174.600 0.119 0.000 1.098 145 S CA -0.623 57.637 58.200 0.101 0.000 0.999 145 S CB 1.450 64.685 63.200 0.059 0.000 1.034 145 S HN 0.793 nan 8.310 nan 0.000 0.483 146 N N 3.002 121.780 118.700 0.130 0.000 2.276 146 N HA 0.455 5.195 4.740 -0.000 0.000 0.212 146 N C 0.491 176.118 175.510 0.196 0.000 1.127 146 N CA 0.764 53.884 53.050 0.117 0.000 0.834 146 N CB -0.047 38.445 38.487 0.008 0.000 1.014 146 N HN 1.068 nan 8.380 nan 0.000 0.491 147 A N -0.752 122.170 122.820 0.170 0.000 6.226 147 A HA -0.152 4.167 4.320 -0.000 0.000 0.254 147 A C 0.300 178.014 177.584 0.217 0.000 2.160 147 A CA 0.521 52.648 52.037 0.150 0.000 0.705 147 A CB -2.051 17.015 19.000 0.111 0.000 1.036 147 A HN 0.805 nan 8.150 nan 0.000 0.366 148 S N -1.375 114.396 115.700 0.120 0.000 2.722 148 S HA 0.514 4.984 4.470 -0.000 0.000 0.292 148 S C 1.529 176.152 174.600 0.039 0.000 1.135 148 S CA 0.332 58.532 58.200 -0.000 0.000 1.003 148 S CB 0.931 64.122 63.200 -0.014 0.000 1.067 148 S HN 2.468 nan 8.310 nan 0.000 0.546 149 C N 0.281 119.506 119.300 -0.124 0.000 2.413 149 C HA -0.034 4.426 4.460 -0.000 0.000 0.276 149 C C 2.492 177.542 174.990 0.099 0.000 1.236 149 C CA 1.418 60.499 59.018 0.105 0.000 1.735 149 C CB -2.287 25.547 27.740 0.156 0.000 2.031 149 C HN 0.898 nan 8.230 nan 0.000 0.474 150 T N 1.013 115.622 114.554 0.091 0.000 2.833 150 T HA -0.107 4.242 4.350 -0.000 0.000 0.269 150 T C 1.832 176.422 174.700 -0.183 0.000 1.054 150 T CA 2.251 64.268 62.100 -0.138 0.000 1.135 150 T CB -0.627 68.287 68.868 0.076 0.000 0.869 150 T HN 0.719 nan 8.240 nan 0.000 0.466 151 T N 1.993 116.509 114.554 -0.064 0.000 2.821 151 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 151 T C 1.926 176.583 174.700 -0.071 0.000 1.046 151 T CA 1.054 63.114 62.100 -0.066 0.000 1.139 151 T CB -0.374 68.487 68.868 -0.012 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 N N -0.030 118.666 118.700 -0.007 0.000 2.396 152 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 152 N C 1.895 177.364 175.510 -0.069 0.000 1.028 152 N CA 0.553 53.610 53.050 0.012 0.000 0.893 152 N CB -0.207 38.362 38.487 0.136 0.000 0.967 152 N HN 0.407 nan 8.380 nan 0.000 0.440 153 C N -0.774 118.397 119.300 -0.215 0.000 2.519 153 C HA 0.236 4.695 4.460 -0.000 0.000 0.281 153 C C 2.286 177.175 174.990 -0.169 0.000 1.331 153 C CA -0.046 58.816 59.018 -0.261 0.000 1.725 153 C CB -0.991 26.266 27.740 -0.804 0.000 2.079 153 C HN 0.381 nan 8.230 nan 0.000 0.496 154 L N 2.117 123.156 121.223 -0.307 0.000 2.007 154 L HA 0.196 4.536 4.340 -0.000 0.000 0.205 154 L C 2.829 179.313 176.870 -0.644 0.000 1.073 154 L CA 2.448 56.948 54.840 -0.565 0.000 0.744 154 L CB -1.148 40.676 42.059 -0.392 0.000 0.898 154 L HN 0.368 nan 8.230 nan 0.000 0.435 155 A N 0.082 122.706 122.820 -0.327 0.000 1.915 155 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 155 A C 0.045 177.522 177.584 -0.178 0.000 1.198 155 A CA 2.493 54.397 52.037 -0.221 0.000 0.647 155 A CB -2.232 16.702 19.000 -0.111 0.000 0.825 155 A HN 0.416 nan 8.150 nan 0.000 0.456 156 P HA -0.189 nan 4.420 nan 0.000 0.214 156 P C 1.474 178.812 177.300 0.063 0.000 1.163 156 P CA 1.748 64.846 63.100 -0.004 0.000 0.889 156 P CB -0.270 31.454 31.700 0.040 0.000 0.790 157 F N -2.376 117.547 119.950 -0.046 0.000 2.512 157 F HA 0.076 4.603 4.527 -0.000 0.000 0.296 157 F C 1.646 177.541 175.800 0.158 0.000 1.110 157 F CA 0.363 58.365 58.000 0.003 0.000 1.446 157 F CB -1.622 37.122 39.000 -0.427 0.000 1.092 157 F HN -0.303 nan 8.300 nan 0.000 0.554 158 V N 1.336 121.061 119.914 -0.315 0.000 2.427 158 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 158 V C 2.699 178.799 176.094 0.010 0.000 1.051 158 V CA 2.164 64.365 62.300 -0.166 0.000 1.048 158 V CB -0.684 30.962 31.823 -0.294 0.000 0.666 158 V HN 0.435 nan 8.190 nan 0.000 0.456 159 K N -0.067 120.333 120.400 -0.001 0.000 2.063 159 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 159 K C 1.999 178.644 176.600 0.075 0.000 1.048 159 K CA 1.746 58.052 56.287 0.031 0.000 0.928 159 K CB -0.149 32.366 32.500 0.024 0.000 0.713 159 K HN 0.345 nan 8.250 nan 0.000 0.442 160 V N 1.548 121.558 119.914 0.161 0.000 2.307 160 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 160 V C 2.314 178.478 176.094 0.116 0.000 1.045 160 V CA 1.524 63.920 62.300 0.161 0.000 1.024 160 V CB -0.367 31.655 31.823 0.333 0.000 0.651 160 V HN 0.322 nan 8.190 nan 0.000 0.449 161 L N 0.092 121.478 121.223 0.273 0.000 2.079 161 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 161 L C 2.366 179.353 176.870 0.195 0.000 1.081 161 L CA 2.042 57.078 54.840 0.326 0.000 0.752 161 L CB -0.575 41.712 42.059 0.381 0.000 0.896 161 L HN 0.413 nan 8.230 nan 0.000 0.433 162 D N -0.568 119.895 120.400 0.104 0.000 2.103 162 D HA -0.179 4.460 4.640 -0.000 0.000 0.199 162 D C 2.278 178.573 176.300 -0.008 0.000 0.978 162 D CA 1.198 55.230 54.000 0.052 0.000 0.829 162 D CB 0.115 40.932 40.800 0.030 0.000 0.981 162 D HN 0.273 nan 8.370 nan 0.000 0.464 163 Q N -0.491 119.284 119.800 -0.042 0.000 2.084 163 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 163 Q C 1.953 177.832 176.000 -0.201 0.000 0.978 163 Q CA 1.112 56.860 55.803 -0.092 0.000 0.844 163 Q CB 0.036 28.729 28.738 -0.075 0.000 0.898 163 Q HN 0.048 nan 8.270 nan 0.000 0.426 164 K N -0.585 119.587 120.400 -0.380 0.000 2.186 164 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 164 K C 0.834 176.858 176.600 -0.959 0.000 1.052 164 K CA 0.957 56.755 56.287 -0.815 0.000 0.965 164 K CB 0.405 32.099 32.500 -1.343 0.000 0.746 164 K HN 0.118 nan 8.250 nan 0.000 0.457 165 F N -1.643 118.284 119.950 -0.038 0.000 2.880 165 F HA 0.365 4.892 4.527 -0.000 0.000 0.346 165 F C 0.414 176.205 175.800 -0.015 0.000 1.054 165 F CA -0.197 57.782 58.000 -0.033 0.000 1.151 165 F CB 0.648 39.619 39.000 -0.048 0.000 1.066 165 F HN -0.078 nan 8.300 nan 0.000 0.566 166 G N 2.712 111.585 108.800 0.122 0.000 3.316 166 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.445 166 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.445 166 G C -0.522 174.433 174.900 0.093 0.000 1.002 166 G CA -0.728 44.420 45.100 0.080 0.000 0.818 166 G HN 0.254 nan 8.290 nan 0.000 0.404 167 I N 3.364 123.979 120.570 0.075 0.000 2.379 167 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 167 I C 1.803 177.943 176.117 0.038 0.000 1.063 167 I CA -0.576 60.761 61.300 0.062 0.000 1.351 167 I CB 0.730 38.761 38.000 0.053 0.000 1.410 167 I HN 0.485 nan 8.210 nan 0.000 0.505 168 I N 6.020 126.611 120.570 0.034 0.000 2.339 168 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 168 I C 0.947 177.074 176.117 0.017 0.000 1.096 168 I CA 1.015 62.329 61.300 0.023 0.000 1.408 168 I CB -0.069 37.944 38.000 0.022 0.000 1.092 168 I HN 0.614 nan 8.210 nan 0.000 0.423 169 K N 0.439 120.849 120.400 0.017 0.000 2.642 169 K HA 0.618 4.938 4.320 -0.000 0.000 0.290 169 K C -1.098 175.510 176.600 0.013 0.000 1.006 169 K CA -0.674 55.619 56.287 0.011 0.000 0.869 169 K CB 1.934 34.439 32.500 0.008 0.000 1.499 169 K HN 0.051 nan 8.250 nan 0.000 0.403 170 G N -0.252 108.553 108.800 0.008 0.000 2.559 170 G HA2 0.522 4.481 3.960 -0.000 0.000 0.291 170 G HA3 0.522 4.481 3.960 -0.000 0.000 0.291 170 G C -1.798 173.105 174.900 0.005 0.000 1.424 170 G CA -0.261 44.846 45.100 0.011 0.000 0.786 170 G HN 0.651 nan 8.290 nan 0.000 0.485 171 T N -0.336 114.222 114.554 0.008 0.000 2.903 171 T HA 0.687 5.036 4.350 -0.000 0.000 0.299 171 T C -0.666 174.038 174.700 0.007 0.000 1.093 171 T CA -0.575 61.528 62.100 0.004 0.000 1.002 171 T CB 1.494 70.364 68.868 0.004 0.000 1.127 171 T HN 1.235 nan 8.240 nan 0.000 0.488 172 M N 2.491 122.093 119.600 0.003 0.000 2.484 172 M HA 0.625 5.105 4.480 -0.000 0.000 0.289 172 M C -1.920 174.386 176.300 0.011 0.000 1.206 172 M CA -0.312 54.993 55.300 0.008 0.000 0.892 172 M CB 1.579 34.178 32.600 -0.001 0.000 1.712 172 M HN 0.570 nan 8.290 nan 0.000 0.462 173 T N 2.095 116.659 114.554 0.016 0.000 2.879 173 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 173 T C -0.859 173.862 174.700 0.035 0.000 0.993 173 T CA -0.334 61.778 62.100 0.020 0.000 0.975 173 T CB 1.509 70.383 68.868 0.010 0.000 0.981 173 T HN 0.751 nan 8.240 nan 0.000 0.439 174 T N 2.374 116.968 114.554 0.067 0.000 2.770 174 T HA 0.432 4.782 4.350 -0.000 0.000 0.283 174 T C -0.198 174.567 174.700 0.108 0.000 0.988 174 T CA -0.394 61.776 62.100 0.117 0.000 0.957 174 T CB 0.439 69.445 68.868 0.230 0.000 0.930 174 T HN 0.478 nan 8.240 nan 0.000 0.443 175 T N 6.248 120.833 114.554 0.052 0.000 2.794 175 T HA 0.228 4.578 4.350 -0.000 0.000 0.304 175 T C -0.446 174.277 174.700 0.037 0.000 0.973 175 T CA -0.332 61.790 62.100 0.036 0.000 0.972 175 T CB -0.336 68.524 68.868 -0.013 0.000 0.952 175 T HN 0.556 nan 8.240 nan 0.000 0.509 176 H N 2.025 121.085 119.070 -0.017 0.000 2.469 176 H HA 0.422 4.978 4.556 -0.000 0.000 0.342 176 H C 0.040 175.334 175.328 -0.056 0.000 1.115 176 H CA -0.470 55.550 56.048 -0.046 0.000 1.204 176 H CB 1.457 31.221 29.762 0.004 0.000 1.492 176 H HN 0.437 nan 8.280 nan 0.000 0.499 177 S N 3.321 118.975 115.700 -0.078 0.000 2.576 177 S HA 0.034 4.504 4.470 -0.000 0.000 0.272 177 S C -0.392 174.290 174.600 0.136 0.000 1.352 177 S CA -0.347 57.801 58.200 -0.087 0.000 1.021 177 S CB -0.022 63.022 63.200 -0.260 0.000 0.887 177 S HN 0.482 nan 8.310 nan 0.000 0.542 178 Y N 0.376 120.743 120.300 0.112 0.000 2.357 178 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 178 Y C 0.705 176.657 175.900 0.087 0.000 1.260 178 Y CA -0.962 57.189 58.100 0.085 0.000 1.425 178 Y CB -0.410 38.076 38.460 0.043 0.000 1.326 178 Y HN 0.602 nan 8.280 nan 0.000 0.580 179 T N -2.538 112.205 114.554 0.315 0.000 2.887 179 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 179 T C 0.984 175.782 174.700 0.162 0.000 1.087 179 T CA -0.564 61.663 62.100 0.211 0.000 1.009 179 T CB 1.253 70.191 68.868 0.117 0.000 1.203 179 T HN 0.934 nan 8.240 nan 0.000 0.518 180 G N -0.326 108.545 108.800 0.118 0.000 2.527 180 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 180 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 180 G C 0.889 175.828 174.900 0.066 0.000 1.117 180 G CA 0.907 46.056 45.100 0.081 0.000 0.759 180 G HN 0.885 nan 8.290 nan 0.000 0.556 181 D N -0.787 119.658 120.400 0.075 0.000 2.363 181 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 181 D C 1.453 177.849 176.300 0.160 0.000 0.994 181 D CA 0.204 54.266 54.000 0.103 0.000 0.890 181 D CB 0.148 41.007 40.800 0.098 0.000 0.906 181 D HN 0.356 nan 8.370 nan 0.000 0.530 182 Q N -0.151 119.702 119.800 0.088 0.000 2.199 182 Q HA 0.412 4.752 4.340 -0.000 0.000 0.232 182 Q C -0.237 175.785 176.000 0.036 0.000 0.969 182 Q CA -0.846 54.983 55.803 0.044 0.000 0.925 182 Q CB 1.152 29.890 28.738 -0.000 0.000 1.198 182 Q HN -0.024 nan 8.270 nan 0.000 0.494 183 R N 1.152 121.657 120.500 0.008 0.000 2.474 183 R HA 0.165 4.505 4.340 -0.000 0.000 0.295 183 R C 0.673 176.933 176.300 -0.067 0.000 0.980 183 R CA -0.464 55.633 56.100 -0.005 0.000 0.934 183 R CB 0.842 31.156 30.300 0.024 0.000 1.101 183 R HN 0.566 nan 8.270 nan 0.000 0.469 184 L N 2.082 123.261 121.223 -0.073 0.000 2.056 184 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 184 L C 0.211 177.034 176.870 -0.078 0.000 1.078 184 L CA 1.953 56.730 54.840 -0.105 0.000 0.749 184 L CB 0.051 42.064 42.059 -0.077 0.000 0.901 184 L HN 0.442 nan 8.230 nan 0.000 0.433 185 L N -0.617 120.579 121.223 -0.047 0.000 2.393 185 L HA 0.323 4.663 4.340 -0.000 0.000 0.260 185 L C -0.825 176.032 176.870 -0.022 0.000 1.002 185 L CA -1.303 53.517 54.840 -0.034 0.000 0.818 185 L CB 1.598 43.642 42.059 -0.025 0.000 1.369 185 L HN -0.206 nan 8.230 nan 0.000 0.412 186 D N 2.464 122.853 120.400 -0.018 0.000 2.793 186 D HA 0.267 4.907 4.640 -0.000 0.000 0.230 186 D C -0.113 176.186 176.300 -0.001 0.000 1.139 186 D CA 0.847 54.841 54.000 -0.010 0.000 0.838 186 D CB 0.513 41.307 40.800 -0.009 0.000 1.149 186 D HN 0.638 nan 8.370 nan 0.000 0.526 187 A N 1.886 124.712 122.820 0.011 0.000 2.588 187 A HA 0.672 4.992 4.320 -0.000 0.000 0.290 187 A C 0.225 177.835 177.584 0.042 0.000 1.136 187 A CA -0.492 51.557 52.037 0.019 0.000 0.681 187 A CB 0.910 19.920 19.000 0.016 0.000 1.282 187 A HN 0.465 nan 8.150 nan 0.000 0.421 191 R N 0.859 121.452 120.500 0.156 0.000 2.120 191 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 191 R C 0.452 176.873 176.300 0.201 0.000 1.123 191 R CA 0.940 57.121 56.100 0.135 0.000 0.975 191 R CB -0.330 29.998 30.300 0.047 0.000 0.866 191 R HN 0.376 nan 8.270 nan 0.000 0.446 192 D N 0.991 121.635 120.400 0.406 0.000 2.411 192 D HA 0.073 4.713 4.640 -0.000 0.000 0.225 192 D C 0.936 177.212 176.300 -0.040 0.000 1.156 192 D CA -0.162 53.881 54.000 0.071 0.000 0.874 192 D CB 0.652 41.393 40.800 -0.098 0.000 1.034 192 D HN 0.029 nan 8.370 nan 0.000 0.502 193 L N 3.285 124.503 121.223 -0.009 0.000 2.351 193 L HA -0.163 4.177 4.340 -0.000 0.000 0.220 193 L C 2.358 179.192 176.870 -0.060 0.000 1.127 193 L CA 0.853 55.680 54.840 -0.021 0.000 0.786 193 L CB -0.121 41.934 42.059 -0.007 0.000 0.914 193 L HN 0.304 nan 8.230 nan 0.000 0.443 194 R N -0.251 120.193 120.500 -0.094 0.000 2.075 194 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 194 R C 2.168 178.376 176.300 -0.153 0.000 1.118 194 R CA 0.374 56.416 56.100 -0.096 0.000 0.986 194 R CB -0.170 30.084 30.300 -0.076 0.000 0.884 194 R HN 0.286 nan 8.270 nan 0.000 0.439 195 R N 0.832 121.161 120.500 -0.285 0.000 2.341 195 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 195 R C 1.819 177.908 176.300 -0.352 0.000 1.082 195 R CA 0.819 56.671 56.100 -0.412 0.000 1.017 195 R CB -0.089 29.725 30.300 -0.809 0.000 0.860 195 R HN 0.181 nan 8.270 nan 0.000 0.473 196 A N 0.973 123.660 122.820 -0.222 0.000 2.119 196 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 196 A C 0.606 178.169 177.584 -0.036 0.000 1.152 196 A CA 0.358 52.369 52.037 -0.042 0.000 0.708 196 A CB 0.124 19.138 19.000 0.023 0.000 0.805 196 A HN 0.002 nan 8.150 nan 0.000 0.460 197 R N 0.078 120.542 120.500 -0.060 0.000 2.441 197 R HA 0.466 4.806 4.340 -0.000 0.000 0.284 197 R C 0.300 176.572 176.300 -0.046 0.000 1.070 197 R CA 0.086 56.161 56.100 -0.042 0.000 1.047 197 R CB -0.089 30.188 30.300 -0.038 0.000 1.016 197 R HN 0.229 nan 8.270 nan 0.000 0.477 198 A N 2.136 124.932 122.820 -0.040 0.000 2.567 198 A HA 0.033 4.353 4.320 -0.000 0.000 0.263 198 A C 1.438 178.983 177.584 -0.065 0.000 1.030 198 A CA 0.914 52.919 52.037 -0.053 0.000 0.833 198 A CB -0.289 18.687 19.000 -0.040 0.000 0.924 198 A HN 0.857 nan 8.150 nan 0.000 0.518 199 A N 2.273 125.027 122.820 -0.110 0.000 1.969 199 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 199 A C 1.889 179.413 177.584 -0.099 0.000 1.169 199 A CA 1.830 53.793 52.037 -0.124 0.000 0.635 199 A CB -0.577 18.284 19.000 -0.232 0.000 0.810 199 A HN 0.963 nan 8.150 nan 0.000 0.445 200 C N -0.692 118.516 119.300 -0.153 0.000 2.626 200 C HA 0.323 4.783 4.460 -0.000 0.000 0.266 200 C C 1.822 176.821 174.990 0.016 0.000 1.317 200 C CA 0.074 59.070 59.018 -0.037 0.000 1.716 200 C CB -1.415 26.283 27.740 -0.070 0.000 1.819 200 C HN 0.572 nan 8.230 nan 0.000 0.578 201 L N 0.068 121.288 121.223 -0.005 0.000 2.693 201 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 201 L C -0.118 176.760 176.870 0.013 0.000 1.127 201 L CA 0.442 55.285 54.840 0.006 0.000 0.914 201 L CB -0.321 41.733 42.059 -0.007 0.000 1.193 201 L HN 0.330 nan 8.230 nan 0.000 0.502 202 N N -0.676 118.035 118.700 0.019 0.000 2.571 202 N HA 0.530 5.270 4.740 -0.000 0.000 0.273 202 N C -1.114 174.416 175.510 0.033 0.000 1.340 202 N CA -0.625 52.436 53.050 0.019 0.000 0.789 202 N CB 2.384 40.873 38.487 0.003 0.000 1.514 202 N HN -0.105 nan 8.380 nan 0.000 0.499 203 I N 1.452 122.038 120.570 0.025 0.000 2.321 203 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 203 I C -0.849 175.278 176.117 0.017 0.000 0.998 203 I CA -0.776 60.542 61.300 0.030 0.000 1.227 203 I CB 1.074 39.089 38.000 0.025 0.000 1.368 203 I HN 0.131 nan 8.210 nan 0.000 0.466 204 V N 8.531 128.456 119.914 0.018 0.000 2.328 204 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 204 V C -2.420 173.669 176.094 -0.008 0.000 1.021 204 V CA -1.807 60.492 62.300 -0.002 0.000 0.838 204 V CB 1.010 32.824 31.823 -0.016 0.000 0.999 204 V HN 0.565 nan 8.190 nan 0.000 0.447 205 P HA 0.630 nan 4.420 nan 0.000 0.294 205 P C -0.306 176.973 177.300 -0.034 0.000 1.294 205 P CA -0.105 62.984 63.100 -0.019 0.000 0.827 205 P CB 1.908 33.601 31.700 -0.012 0.000 0.992 206 T N 0.415 114.950 114.554 -0.032 0.000 2.637 206 T HA 0.457 4.807 4.350 -0.000 0.000 0.303 206 T C -0.778 173.901 174.700 -0.035 0.000 1.288 206 T CA -0.401 61.672 62.100 -0.046 0.000 1.040 206 T CB 0.040 68.865 68.868 -0.071 0.000 1.644 206 T HN 0.355 nan 8.240 nan 0.000 0.480 207 S N 0.502 116.179 115.700 -0.039 0.000 2.579 207 S HA 0.534 5.004 4.470 -0.000 0.000 0.275 207 S C -0.182 174.399 174.600 -0.032 0.000 1.345 207 S CA -0.111 58.071 58.200 -0.030 0.000 1.031 207 S CB 0.869 64.054 63.200 -0.026 0.000 0.892 207 S HN 0.871 nan 8.310 nan 0.000 0.529 208 T N 1.191 115.733 114.554 -0.020 0.000 3.798 208 T HA 0.487 4.837 4.350 -0.000 0.000 0.339 208 T C 0.783 175.475 174.700 -0.014 0.000 0.967 208 T CA -0.118 61.973 62.100 -0.016 0.000 1.046 208 T CB 0.364 69.229 68.868 -0.005 0.000 1.092 208 T HN 0.937 nan 8.240 nan 0.000 0.465 209 G N 2.064 110.855 108.800 -0.016 0.000 2.776 209 G HA2 0.238 4.197 3.960 -0.000 0.000 0.209 209 G HA3 0.238 4.197 3.960 -0.000 0.000 0.209 209 G C 1.672 176.560 174.900 -0.020 0.000 1.145 209 G CA 0.725 45.816 45.100 -0.016 0.000 0.791 209 G HN 0.963 nan 8.290 nan 0.000 0.530 210 A N 1.266 124.074 122.820 -0.020 0.000 1.958 210 A HA 0.034 4.353 4.320 -0.000 0.000 0.221 210 A C 2.789 180.347 177.584 -0.043 0.000 1.178 210 A CA 2.403 54.422 52.037 -0.030 0.000 0.642 210 A CB -0.715 18.268 19.000 -0.029 0.000 0.816 210 A HN 0.757 nan 8.150 nan 0.000 0.453 211 A N 0.739 123.538 122.820 -0.036 0.000 1.858 211 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 211 A C 2.120 179.682 177.584 -0.037 0.000 1.190 211 A CA 2.098 54.112 52.037 -0.039 0.000 0.617 211 A CB -0.528 18.456 19.000 -0.028 0.000 0.827 211 A HN 0.749 nan 8.150 nan 0.000 0.443 212 K N -0.562 119.820 120.400 -0.029 0.000 2.155 212 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 212 K C 1.992 178.573 176.600 -0.031 0.000 1.052 212 K CA 1.178 57.449 56.287 -0.027 0.000 0.948 212 K CB -0.379 32.108 32.500 -0.021 0.000 0.728 212 K HN 0.256 nan 8.250 nan 0.000 0.448 213 A N 1.959 124.759 122.820 -0.033 0.000 1.855 213 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 213 A C 2.413 179.971 177.584 -0.043 0.000 1.191 213 A CA 1.457 53.473 52.037 -0.034 0.000 0.613 213 A CB -0.855 18.130 19.000 -0.026 0.000 0.829 213 A HN 0.113 nan 8.150 nan 0.000 0.442 214 V N 0.262 120.143 119.914 -0.055 0.000 2.363 214 V HA -0.376 3.744 4.120 -0.000 0.000 0.254 214 V C 2.992 179.052 176.094 -0.057 0.000 1.074 214 V CA 2.208 64.465 62.300 -0.071 0.000 1.069 214 V CB -1.441 30.321 31.823 -0.102 0.000 0.659 214 V HN 0.639 nan 8.190 nan 0.000 0.455 215 A N -0.383 122.409 122.820 -0.047 0.000 1.902 215 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 215 A C 2.215 179.777 177.584 -0.037 0.000 1.181 215 A CA 1.853 53.868 52.037 -0.037 0.000 0.623 215 A CB -0.511 18.471 19.000 -0.031 0.000 0.818 215 A HN 0.519 nan 8.150 nan 0.000 0.443 216 L N -0.093 121.105 121.223 -0.042 0.000 2.043 216 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 216 L C 2.510 179.347 176.870 -0.054 0.000 1.075 216 L CA 1.824 56.633 54.840 -0.051 0.000 0.752 216 L CB -0.559 41.464 42.059 -0.061 0.000 0.891 216 L HN 0.497 nan 8.230 nan 0.000 0.432 217 V N -3.922 115.964 119.914 -0.046 0.000 3.506 217 V HA 0.103 4.223 4.120 -0.000 0.000 0.263 217 V C 1.002 177.087 176.094 -0.015 0.000 1.203 217 V CA 0.310 62.592 62.300 -0.030 0.000 1.133 217 V CB 0.031 31.844 31.823 -0.018 0.000 0.802 217 V HN 0.254 nan 8.190 nan 0.000 0.459 218 L N 0.815 122.023 121.223 -0.024 0.000 2.502 218 L HA 0.418 4.758 4.340 -0.000 0.000 0.249 218 L C -1.835 175.024 176.870 -0.019 0.000 1.446 218 L CA -1.390 53.438 54.840 -0.019 0.000 0.887 218 L CB 1.701 43.743 42.059 -0.028 0.000 1.126 218 L HN 0.046 nan 8.230 nan 0.000 0.509 219 P HA -0.238 nan 4.420 nan 0.000 0.219 219 P C 1.249 178.542 177.300 -0.012 0.000 1.153 219 P CA 1.389 64.480 63.100 -0.014 0.000 0.865 219 P CB 0.222 31.916 31.700 -0.010 0.000 0.788 220 N N -1.264 117.430 118.700 -0.009 0.000 2.443 220 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 220 N C 1.092 176.598 175.510 -0.007 0.000 1.037 220 N CA 0.761 53.807 53.050 -0.006 0.000 0.896 220 N CB -0.526 37.959 38.487 -0.003 0.000 0.959 220 N HN -0.011 nan 8.380 nan 0.000 0.442 221 L N -0.050 121.165 121.223 -0.012 0.000 2.628 221 L HA 0.180 4.520 4.340 -0.000 0.000 0.229 221 L C 0.445 177.306 176.870 -0.016 0.000 1.137 221 L CA 0.148 54.979 54.840 -0.015 0.000 0.909 221 L CB -1.059 40.985 42.059 -0.024 0.000 1.137 221 L HN 0.054 nan 8.230 nan 0.000 0.470 222 K N 1.220 121.611 120.400 -0.014 0.000 2.491 222 K HA 0.191 4.511 4.320 -0.000 0.000 0.279 222 K C 1.299 177.892 176.600 -0.011 0.000 1.026 222 K CA 0.959 57.238 56.287 -0.014 0.000 1.070 222 K CB -0.192 32.300 32.500 -0.013 0.000 0.887 222 K HN 0.350 nan 8.250 nan 0.000 0.481 223 G N 3.853 112.646 108.800 -0.012 0.000 2.168 223 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.263 223 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.263 223 G C 0.677 175.572 174.900 -0.008 0.000 0.977 223 G CA 0.881 45.975 45.100 -0.009 0.000 0.659 223 G HN 0.672 nan 8.290 nan 0.000 0.533 224 K N -0.927 119.467 120.400 -0.009 0.000 2.361 224 K HA 0.438 4.758 4.320 -0.000 0.000 0.194 224 K C 0.850 177.445 176.600 -0.008 0.000 1.032 224 K CA 0.322 56.605 56.287 -0.006 0.000 1.048 224 K CB 0.405 32.903 32.500 -0.003 0.000 0.842 224 K HN 0.416 nan 8.250 nan 0.000 0.526 225 L N 0.095 121.309 121.223 -0.014 0.000 2.350 225 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 225 L C -0.743 176.117 176.870 -0.016 0.000 1.015 225 L CA -1.170 53.660 54.840 -0.017 0.000 0.821 225 L CB 1.851 43.892 42.059 -0.029 0.000 1.370 225 L HN -0.095 nan 8.230 nan 0.000 0.416 226 N N -0.538 118.154 118.700 -0.014 0.000 3.046 226 N HA 0.823 5.563 4.740 -0.000 0.000 0.243 226 N C -1.196 174.307 175.510 -0.010 0.000 1.452 226 N CA 0.159 53.201 53.050 -0.013 0.000 0.882 226 N CB 2.596 41.077 38.487 -0.009 0.000 1.425 226 N HN 0.860 nan 8.380 nan 0.000 0.517 227 G N -0.493 108.301 108.800 -0.009 0.000 2.428 227 G HA2 0.572 4.532 3.960 -0.000 0.000 0.304 227 G HA3 0.572 4.532 3.960 -0.000 0.000 0.304 227 G C -1.816 173.083 174.900 -0.002 0.000 1.303 227 G CA -0.081 45.017 45.100 -0.004 0.000 0.825 227 G HN 0.824 nan 8.290 nan 0.000 0.484 228 I N -3.043 117.529 120.570 0.003 0.000 3.279 228 I HA 0.974 5.144 4.170 -0.000 0.000 0.315 228 I C -0.225 175.900 176.117 0.014 0.000 1.225 228 I CA -1.682 59.619 61.300 0.003 0.000 0.947 228 I CB 1.608 39.608 38.000 0.000 0.000 1.293 228 I HN 1.347 nan 8.210 nan 0.000 0.468 229 A N 2.469 125.295 122.820 0.009 0.000 2.365 229 A HA 0.924 5.244 4.320 -0.000 0.000 0.318 229 A C -1.221 176.376 177.584 0.021 0.000 1.091 229 A CA -0.608 51.444 52.037 0.026 0.000 0.763 229 A CB 1.245 20.248 19.000 0.004 0.000 1.248 229 A HN 0.753 nan 8.150 nan 0.000 0.442 230 L N 3.291 124.540 121.223 0.044 0.000 2.345 230 L HA 0.413 4.753 4.340 -0.000 0.000 0.274 230 L C -0.182 176.727 176.870 0.064 0.000 0.999 230 L CA -0.829 54.033 54.840 0.037 0.000 0.849 230 L CB 1.176 43.254 42.059 0.031 0.000 1.220 230 L HN 0.631 nan 8.230 nan 0.000 0.422 231 R N 2.757 123.289 120.500 0.054 0.000 2.389 231 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 231 R C -0.296 176.061 176.300 0.096 0.000 1.075 231 R CA -0.275 55.880 56.100 0.091 0.000 1.005 231 R CB 1.472 31.812 30.300 0.067 0.000 0.987 231 R HN 0.458 nan 8.270 nan 0.000 0.452 232 V N 0.368 120.352 119.914 0.117 0.000 3.074 232 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 232 V C -2.375 173.819 176.094 0.168 0.000 1.117 232 V CA -2.700 59.665 62.300 0.109 0.000 1.014 232 V CB 2.376 34.240 31.823 0.069 0.000 1.057 232 V HN 0.438 nan 8.190 nan 0.000 0.438 233 P HA 0.158 nan 4.420 nan 0.000 0.246 233 P C -0.171 177.215 177.300 0.143 0.000 1.675 233 P CA 0.627 63.890 63.100 0.272 0.000 0.908 233 P CB -0.871 30.936 31.700 0.180 0.000 1.890 234 T N -3.638 110.856 114.554 -0.099 0.000 2.861 234 T HA 0.397 4.747 4.350 -0.000 0.000 0.287 234 T C -2.154 172.100 174.700 -0.744 0.000 1.003 234 T CA -2.535 59.416 62.100 -0.248 0.000 0.977 234 T CB 2.418 71.204 68.868 -0.137 0.000 0.996 234 T HN -0.159 nan 8.240 nan 0.000 0.448 235 P HA 0.058 nan 4.420 nan 0.000 0.229 235 P C -0.016 177.051 177.300 -0.388 0.000 1.160 235 P CA 0.601 63.267 63.100 -0.725 0.000 0.777 235 P CB 0.067 31.640 31.700 -0.212 0.000 0.814 236 N N -1.563 116.971 118.700 -0.277 0.000 3.049 236 N HA 0.298 5.038 4.740 -0.000 0.000 0.244 236 N C -2.018 173.397 175.510 -0.158 0.000 1.203 236 N CA -0.272 52.672 53.050 -0.176 0.000 0.945 236 N CB 0.970 39.404 38.487 -0.089 0.000 1.616 236 N HN -0.258 nan 8.380 nan 0.000 0.505 237 V N 0.533 120.333 119.914 -0.190 0.000 3.199 237 V HA 0.003 4.123 4.120 -0.000 0.000 0.462 237 V C -0.717 175.194 176.094 -0.304 0.000 0.682 237 V CA -0.057 62.136 62.300 -0.179 0.000 2.001 237 V CB -1.043 30.763 31.823 -0.029 0.000 2.468 237 V HN 0.853 nan 8.190 nan 0.000 0.496 238 S N 2.049 117.401 115.700 -0.580 0.000 2.732 238 S HA 0.951 5.420 4.470 -0.000 0.000 0.293 238 S C -0.698 173.617 174.600 -0.475 0.000 1.159 238 S CA -0.316 57.470 58.200 -0.691 0.000 0.847 238 S CB 2.555 64.980 63.200 -1.291 0.000 1.169 238 S HN 1.741 nan 8.310 nan 0.000 0.501 239 V N 1.305 121.081 119.914 -0.230 0.000 2.851 239 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 239 V C -1.632 174.464 176.094 0.003 0.000 1.129 239 V CA -0.442 61.740 62.300 -0.197 0.000 0.932 239 V CB 1.902 33.235 31.823 -0.817 0.000 1.024 239 V HN 0.697 nan 8.190 nan 0.000 0.426 240 V N 4.601 124.535 119.914 0.034 0.000 2.483 240 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 240 V C -0.647 175.415 176.094 -0.053 0.000 1.035 240 V CA -0.450 61.870 62.300 0.035 0.000 0.896 240 V CB 1.879 33.740 31.823 0.063 0.000 0.986 240 V HN 0.950 nan 8.190 nan 0.000 0.447 241 D N 4.076 124.461 120.400 -0.026 0.000 2.414 241 D HA 0.399 5.039 4.640 -0.000 0.000 0.232 241 D C -1.203 175.113 176.300 0.026 0.000 1.070 241 D CA -0.301 53.679 54.000 -0.033 0.000 0.839 241 D CB 1.279 42.051 40.800 -0.046 0.000 1.079 241 D HN 0.222 nan 8.370 nan 0.000 0.521 242 L N 4.842 126.109 121.223 0.073 0.000 2.322 242 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 242 L C -1.129 175.792 176.870 0.084 0.000 1.014 242 L CA -0.950 53.953 54.840 0.106 0.000 0.815 242 L CB 1.641 43.839 42.059 0.232 0.000 1.247 242 L HN 0.222 nan 8.230 nan 0.000 0.421 243 V N 5.297 125.244 119.914 0.054 0.000 2.531 243 V HA 0.719 4.839 4.120 -0.000 0.000 0.301 243 V C -0.450 175.667 176.094 0.039 0.000 1.034 243 V CA -0.727 61.596 62.300 0.040 0.000 0.865 243 V CB 2.180 34.015 31.823 0.020 0.000 0.995 243 V HN 0.567 nan 8.190 nan 0.000 0.424 244 V N 2.110 122.048 119.914 0.041 0.000 2.888 244 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 244 V C -0.788 175.319 176.094 0.022 0.000 1.114 244 V CA -0.799 61.523 62.300 0.036 0.000 0.940 244 V CB 1.774 33.633 31.823 0.060 0.000 1.021 244 V HN 0.908 nan 8.190 nan 0.000 0.426 245 Q N 2.404 122.215 119.800 0.019 0.000 2.256 245 Q HA 0.728 5.068 4.340 -0.000 0.000 0.254 245 Q C -0.634 175.380 176.000 0.023 0.000 0.916 245 Q CA -0.603 55.207 55.803 0.013 0.000 0.932 245 Q CB 1.924 30.669 28.738 0.012 0.000 1.207 245 Q HN 1.210 nan 8.270 nan 0.000 0.426 246 V N 0.865 120.790 119.914 0.019 0.000 2.881 246 V HA 0.472 4.592 4.120 -0.000 0.000 0.316 246 V C 0.758 176.882 176.094 0.049 0.000 1.070 246 V CA -0.005 62.325 62.300 0.050 0.000 0.976 246 V CB 1.477 33.334 31.823 0.057 0.000 1.038 246 V HN 0.945 nan 8.190 nan 0.000 0.446 247 S N 0.705 116.447 115.700 0.070 0.000 2.436 247 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 247 S C 0.787 175.428 174.600 0.068 0.000 1.014 247 S CA 0.691 58.926 58.200 0.057 0.000 0.950 247 S CB -0.424 62.806 63.200 0.050 0.000 0.784 247 S HN 1.014 nan 8.310 nan 0.000 0.504 248 K N 1.940 122.405 120.400 0.108 0.000 2.263 248 K HA 0.391 4.711 4.320 -0.000 0.000 0.272 248 K C -0.994 175.660 176.600 0.090 0.000 1.033 248 K CA -0.761 55.599 56.287 0.121 0.000 0.884 248 K CB 0.938 33.553 32.500 0.192 0.000 1.107 248 K HN -0.059 nan 8.250 nan 0.000 0.460 249 K N 1.902 122.338 120.400 0.061 0.000 2.518 249 K HA -0.014 4.306 4.320 -0.000 0.000 0.276 249 K C 0.019 176.638 176.600 0.032 0.000 0.974 249 K CA 0.684 56.993 56.287 0.037 0.000 0.986 249 K CB 0.793 33.325 32.500 0.053 0.000 0.901 249 K HN 0.796 nan 8.250 nan 0.000 0.497 250 T N 1.086 115.626 114.554 -0.023 0.000 2.637 250 T HA 0.647 4.997 4.350 -0.000 0.000 0.303 250 T C -1.996 172.721 174.700 0.027 0.000 1.288 250 T CA -0.853 61.196 62.100 -0.086 0.000 1.040 250 T CB 0.538 69.101 68.868 -0.508 0.000 1.644 250 T HN 0.431 nan 8.240 nan 0.000 0.480 251 F N -0.674 119.185 119.950 -0.151 0.000 2.631 251 F HA 0.867 5.394 4.527 -0.000 0.000 0.308 251 F C 1.006 176.734 175.800 -0.121 0.000 1.097 251 F CA -0.728 57.207 58.000 -0.108 0.000 0.952 251 F CB 0.424 39.389 39.000 -0.058 0.000 1.307 251 F HN 0.649 nan 8.300 nan 0.000 0.450 252 A N 0.364 123.180 122.820 -0.007 0.000 1.915 252 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 252 A C 1.958 179.489 177.584 -0.088 0.000 1.198 252 A CA 2.398 54.402 52.037 -0.056 0.000 0.647 252 A CB -0.772 18.243 19.000 0.026 0.000 0.825 252 A HN 0.806 nan 8.150 nan 0.000 0.456 253 E N -0.708 119.516 120.200 0.039 0.000 2.150 253 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 253 E C 1.950 178.455 176.600 -0.158 0.000 0.985 253 E CA 1.229 57.649 56.400 0.033 0.000 0.814 253 E CB -0.328 29.502 29.700 0.216 0.000 0.752 253 E HN 0.852 nan 8.360 nan 0.000 0.466 254 E N 0.117 119.946 120.200 -0.619 0.000 2.106 254 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 254 E C 1.990 178.371 176.600 -0.365 0.000 0.984 254 E CA 0.911 56.928 56.400 -0.638 0.000 0.806 254 E CB 0.214 29.142 29.700 -1.287 0.000 0.750 254 E HN 0.011 nan 8.360 nan 0.000 0.458 255 V N 1.594 121.237 119.914 -0.452 0.000 2.295 255 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 255 V C 1.895 177.744 176.094 -0.408 0.000 1.049 255 V CA 2.274 64.319 62.300 -0.426 0.000 1.024 255 V CB -0.755 30.794 31.823 -0.456 0.000 0.648 255 V HN 0.358 nan 8.190 nan 0.000 0.447 256 N N 0.119 118.712 118.700 -0.178 0.000 2.104 256 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 256 N C 1.960 177.467 175.510 -0.004 0.000 1.024 256 N CA 1.225 54.282 53.050 0.011 0.000 0.853 256 N CB -0.318 38.205 38.487 0.059 0.000 1.008 256 N HN 0.494 nan 8.380 nan 0.000 0.424 257 A N 1.407 124.196 122.820 -0.050 0.000 1.865 257 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 257 A C 2.371 179.936 177.584 -0.032 0.000 1.191 257 A CA 1.916 53.942 52.037 -0.018 0.000 0.623 257 A CB -1.127 17.857 19.000 -0.025 0.000 0.826 257 A HN 0.359 nan 8.150 nan 0.000 0.444 258 A N -1.088 121.665 122.820 -0.110 0.000 1.917 258 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 258 A C 1.923 179.470 177.584 -0.062 0.000 1.182 258 A CA 1.899 53.856 52.037 -0.133 0.000 0.633 258 A CB -0.814 18.072 19.000 -0.189 0.000 0.819 258 A HN 0.480 nan 8.150 nan 0.000 0.448 259 F N -0.152 119.835 119.950 0.061 0.000 2.186 259 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 259 F C 2.532 178.355 175.800 0.039 0.000 1.090 259 F CA 1.132 59.162 58.000 0.050 0.000 1.307 259 F CB -0.575 38.438 39.000 0.023 0.000 1.019 259 F HN 0.163 nan 8.300 nan 0.000 0.489 260 R N -0.142 120.475 120.500 0.195 0.000 2.092 260 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 260 R C 2.097 178.454 176.300 0.094 0.000 1.119 260 R CA 0.967 57.144 56.100 0.128 0.000 0.970 260 R CB -0.419 29.937 30.300 0.092 0.000 0.864 260 R HN 0.184 nan 8.270 nan 0.000 0.440 261 E N 0.966 121.209 120.200 0.072 0.000 2.038 261 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 261 E C 1.986 178.622 176.600 0.060 0.000 1.000 261 E CA 1.529 57.957 56.400 0.047 0.000 0.803 261 E CB -0.059 29.651 29.700 0.017 0.000 0.750 261 E HN 0.114 nan 8.360 nan 0.000 0.448 262 S N 0.565 116.316 115.700 0.085 0.000 2.382 262 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 262 S C 2.019 176.675 174.600 0.093 0.000 1.027 262 S CA 1.104 59.360 58.200 0.093 0.000 0.991 262 S CB -0.255 63.027 63.200 0.138 0.000 0.823 262 S HN 0.442 nan 8.310 nan 0.000 0.469 263 A N 1.844 124.730 122.820 0.111 0.000 1.972 263 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 263 A C 1.550 179.176 177.584 0.069 0.000 1.169 263 A CA 1.555 53.648 52.037 0.092 0.000 0.635 263 A CB -0.391 18.670 19.000 0.101 0.000 0.810 263 A HN 0.383 nan 8.150 nan 0.000 0.446 264 D N -0.924 119.514 120.400 0.062 0.000 2.340 264 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 264 D C 0.789 177.113 176.300 0.040 0.000 1.039 264 D CA 0.231 54.260 54.000 0.048 0.000 0.866 264 D CB 0.128 40.954 40.800 0.043 0.000 0.913 264 D HN 0.442 nan 8.370 nan 0.000 0.523 265 N N 0.224 118.950 118.700 0.042 0.000 2.457 265 N HA -0.063 4.677 4.740 -0.000 0.000 0.117 265 N C 1.504 177.035 175.510 0.034 0.000 1.604 265 N CA -0.144 52.926 53.050 0.033 0.000 1.162 265 N CB 0.195 38.699 38.487 0.028 0.000 1.047 265 N HN -0.045 nan 8.380 nan 0.000 0.345 266 E N 1.630 121.851 120.200 0.034 0.000 2.267 266 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 266 E C 0.998 177.622 176.600 0.039 0.000 0.998 266 E CA 1.197 57.616 56.400 0.032 0.000 0.830 266 E CB -0.230 29.488 29.700 0.030 0.000 0.751 266 E HN 0.414 nan 8.360 nan 0.000 0.491 267 L N 1.092 122.346 121.223 0.051 0.000 2.965 267 L HA 0.246 4.586 4.340 -0.000 0.000 0.254 267 L C 0.813 177.716 176.870 0.054 0.000 1.220 267 L CA -0.469 54.405 54.840 0.056 0.000 1.023 267 L CB 0.224 42.329 42.059 0.076 0.000 1.355 267 L HN -0.063 nan 8.230 nan 0.000 0.545 268 K N 0.940 121.368 120.400 0.047 0.000 2.451 268 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 268 K C 1.211 177.836 176.600 0.041 0.000 1.020 268 K CA 1.099 57.413 56.287 0.045 0.000 1.008 268 K CB 0.430 32.952 32.500 0.037 0.000 0.917 268 K HN 0.247 nan 8.250 nan 0.000 0.478 269 G N 3.733 112.561 108.800 0.048 0.000 2.199 269 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 269 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 269 G C 0.482 175.411 174.900 0.049 0.000 0.982 269 G CA 0.246 45.373 45.100 0.046 0.000 0.632 269 G HN 0.565 nan 8.290 nan 0.000 0.529 270 I N -1.152 119.449 120.570 0.051 0.000 3.812 270 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 270 I C 0.695 176.850 176.117 0.064 0.000 1.206 270 I CA 0.426 61.757 61.300 0.052 0.000 1.370 270 I CB -0.096 37.930 38.000 0.043 0.000 1.328 270 I HN 0.236 nan 8.210 nan 0.000 0.453 271 L N 0.099 121.361 121.223 0.066 0.000 2.362 271 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 271 L C -0.525 176.383 176.870 0.063 0.000 1.002 271 L CA 0.137 55.014 54.840 0.061 0.000 0.818 271 L CB 1.996 44.095 42.059 0.067 0.000 1.298 271 L HN -0.103 nan 8.230 nan 0.000 0.420 272 S N 2.182 117.915 115.700 0.054 0.000 2.632 272 S HA 0.849 5.319 4.470 -0.000 0.000 0.289 272 S C -1.477 173.156 174.600 0.054 0.000 1.115 272 S CA -0.566 57.678 58.200 0.073 0.000 0.889 272 S CB 2.231 65.492 63.200 0.102 0.000 1.116 272 S HN 0.421 nan 8.310 nan 0.000 0.486 273 V N 1.291 121.253 119.914 0.080 0.000 2.483 273 V HA 0.439 4.558 4.120 -0.000 0.000 0.297 273 V C -0.597 175.563 176.094 0.109 0.000 1.027 273 V CA -0.740 61.609 62.300 0.082 0.000 0.855 273 V CB 1.225 33.112 31.823 0.107 0.000 0.995 273 V HN 0.981 nan 8.190 nan 0.000 0.424 274 C N 4.248 123.632 119.300 0.139 0.000 2.303 274 C HA 0.502 4.962 4.460 -0.000 0.000 0.326 274 C C 0.989 176.064 174.990 0.142 0.000 1.285 274 C CA -0.408 58.711 59.018 0.168 0.000 1.675 274 C CB 0.336 28.254 27.740 0.297 0.000 2.289 274 C HN 0.935 nan 8.230 nan 0.000 0.512 275 D N 2.497 122.959 120.400 0.103 0.000 2.369 275 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 275 D C 0.420 176.766 176.300 0.076 0.000 1.077 275 D CA 0.341 54.393 54.000 0.086 0.000 0.842 275 D CB 0.378 41.218 40.800 0.067 0.000 0.947 275 D HN 0.694 nan 8.370 nan 0.000 0.509 276 E N 1.965 122.210 120.200 0.075 0.000 2.313 276 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 276 E C -2.133 174.507 176.600 0.067 0.000 1.038 276 E CA -1.695 54.731 56.400 0.044 0.000 0.863 276 E CB 1.396 31.094 29.700 -0.002 0.000 1.060 276 E HN -0.026 nan 8.360 nan 0.000 0.402 277 P HA 0.151 nan 4.420 nan 0.000 0.237 277 P C -0.424 176.897 177.300 0.034 0.000 1.788 277 P CA 0.235 63.373 63.100 0.063 0.000 1.061 277 P CB -0.104 31.622 31.700 0.044 0.000 1.967 278 L N 1.884 123.132 121.223 0.042 0.000 2.416 278 L HA 0.644 4.984 4.340 -0.000 0.000 0.263 278 L C 0.977 177.813 176.870 -0.057 0.000 1.065 278 L CA -1.303 53.485 54.840 -0.086 0.000 0.798 278 L CB 1.330 43.200 42.059 -0.316 0.000 1.267 278 L HN 0.030 nan 8.230 nan 0.000 0.467 279 V N -3.131 116.657 119.914 -0.209 0.000 3.113 279 V HA 0.378 4.498 4.120 -0.000 0.000 0.316 279 V C 0.968 176.789 176.094 -0.454 0.000 1.125 279 V CA -0.043 62.133 62.300 -0.207 0.000 1.026 279 V CB 1.407 33.185 31.823 -0.075 0.000 1.080 279 V HN 0.929 nan 8.190 nan 0.000 0.444 280 S N 1.336 116.754 115.700 -0.471 0.000 2.393 280 S HA -0.317 4.153 4.470 -0.000 0.000 0.234 280 S C 1.695 176.186 174.600 -0.182 0.000 1.064 280 S CA 2.334 60.324 58.200 -0.350 0.000 1.088 280 S CB -1.086 62.144 63.200 0.050 0.000 0.939 280 S HN 1.049 nan 8.310 nan 0.000 0.448 281 I N 2.935 123.399 120.570 -0.175 0.000 2.335 281 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 281 I C 1.402 177.371 176.117 -0.247 0.000 1.129 281 I CA 1.636 62.837 61.300 -0.165 0.000 1.402 281 I CB -0.402 37.518 38.000 -0.134 0.000 1.069 281 I HN 0.227 nan 8.210 nan 0.000 0.424 282 D N -0.245 119.912 120.400 -0.405 0.000 2.310 282 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 282 D C 1.501 177.361 176.300 -0.733 0.000 0.965 282 D CA 1.159 54.805 54.000 -0.590 0.000 0.879 282 D CB -0.123 40.214 40.800 -0.772 0.000 0.921 282 D HN 0.384 nan 8.370 nan 0.000 0.510 283 F N 0.652 120.428 119.950 -0.291 0.000 2.693 283 F HA 0.190 4.716 4.527 -0.000 0.000 0.303 283 F C 1.118 176.846 175.800 -0.119 0.000 1.097 283 F CA -0.360 57.518 58.000 -0.202 0.000 1.330 283 F CB 0.072 38.933 39.000 -0.232 0.000 1.067 283 F HN -0.430 nan 8.300 nan 0.000 0.565 284 R N -0.749 119.716 120.500 -0.058 0.000 2.537 284 R HA 0.079 4.419 4.340 -0.000 0.000 0.280 284 R C 0.810 177.031 176.300 -0.132 0.000 1.058 284 R CA 0.273 56.330 56.100 -0.072 0.000 1.057 284 R CB 0.351 30.578 30.300 -0.121 0.000 0.973 284 R HN 0.296 nan 8.270 nan 0.000 0.438 285 C N 1.726 120.920 119.300 -0.176 0.000 4.397 285 C HA -0.142 4.318 4.460 -0.000 0.000 0.291 285 C C 0.761 175.660 174.990 -0.152 0.000 1.408 285 C CA 1.089 59.824 59.018 -0.472 0.000 1.971 285 C CB -2.659 24.691 27.740 -0.650 0.000 1.258 285 C HN 0.958 nan 8.230 nan 0.000 0.795 286 T N -2.274 112.346 114.554 0.111 0.000 2.856 286 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 286 T C 0.780 175.688 174.700 0.347 0.000 0.980 286 T CA -0.129 62.086 62.100 0.192 0.000 1.091 286 T CB 1.251 70.252 68.868 0.221 0.000 0.936 286 T HN 0.291 nan 8.240 nan 0.000 0.503 287 D N 1.069 121.650 120.400 0.302 0.000 2.224 287 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 287 D C 1.490 177.893 176.300 0.171 0.000 0.965 287 D CA 0.601 54.766 54.000 0.275 0.000 0.852 287 D CB -0.297 40.627 40.800 0.207 0.000 0.947 287 D HN 0.662 nan 8.370 nan 0.000 0.494 288 V N -0.908 119.105 119.914 0.164 0.000 3.287 288 V HA 0.088 4.208 4.120 -0.000 0.000 0.306 288 V C 1.395 177.575 176.094 0.144 0.000 1.103 288 V CA -0.162 62.217 62.300 0.131 0.000 1.159 288 V CB 1.109 33.008 31.823 0.126 0.000 1.036 288 V HN -0.163 nan 8.190 nan 0.000 0.487 289 S N 0.477 116.244 115.700 0.111 0.000 2.458 289 S HA 0.170 4.640 4.470 -0.000 0.000 0.223 289 S C 0.823 175.497 174.600 0.122 0.000 1.019 289 S CA 0.911 59.181 58.200 0.116 0.000 0.937 289 S CB 0.028 63.268 63.200 0.067 0.000 0.788 289 S HN 0.963 nan 8.310 nan 0.000 0.511 290 S N 0.305 116.067 115.700 0.104 0.000 2.543 290 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 290 S C -1.421 173.202 174.600 0.039 0.000 1.148 290 S CA -0.497 57.749 58.200 0.077 0.000 0.914 290 S CB 1.793 65.046 63.200 0.088 0.000 1.096 290 S HN 0.066 nan 8.310 nan 0.000 0.471 291 T N 4.934 119.490 114.554 0.003 0.000 2.906 291 T HA 0.406 4.756 4.350 -0.000 0.000 0.302 291 T C -0.351 174.285 174.700 -0.107 0.000 1.002 291 T CA -0.506 61.591 62.100 -0.006 0.000 0.988 291 T CB 0.362 69.277 68.868 0.079 0.000 0.972 291 T HN 0.488 nan 8.240 nan 0.000 0.447 292 I N 2.886 123.338 120.570 -0.196 0.000 2.588 292 I HA 0.148 4.318 4.170 -0.000 0.000 0.283 292 I C 0.801 176.883 176.117 -0.059 0.000 1.119 292 I CA -0.248 60.877 61.300 -0.292 0.000 1.419 292 I CB 0.417 38.194 38.000 -0.372 0.000 1.394 292 I HN 0.636 nan 8.210 nan 0.000 0.562 293 D N 4.561 124.927 120.400 -0.057 0.000 2.485 293 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 293 D C 1.282 177.612 176.300 0.050 0.000 1.112 293 D CA -0.092 53.971 54.000 0.105 0.000 0.911 293 D CB 0.970 41.862 40.800 0.155 0.000 1.019 293 D HN 0.621 nan 8.370 nan 0.000 0.516 294 S N 1.994 117.739 115.700 0.076 0.000 2.372 294 S HA -0.272 4.197 4.470 -0.000 0.000 0.227 294 S C 1.874 176.513 174.600 0.065 0.000 1.044 294 S CA 1.703 59.948 58.200 0.075 0.000 1.050 294 S CB -0.486 62.767 63.200 0.089 0.000 0.901 294 S HN 0.411 nan 8.310 nan 0.000 0.447 295 S N 1.399 117.144 115.700 0.074 0.000 2.547 295 S HA 0.186 4.656 4.470 -0.000 0.000 0.235 295 S C 1.552 176.182 174.600 0.050 0.000 0.980 295 S CA 0.647 58.885 58.200 0.063 0.000 0.941 295 S CB -0.689 62.553 63.200 0.070 0.000 0.763 295 S HN 0.585 nan 8.310 nan 0.000 0.532 296 L N 0.878 122.125 121.223 0.040 0.000 2.554 296 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 296 L C 0.419 177.287 176.870 -0.002 0.000 1.104 296 L CA -0.017 54.832 54.840 0.015 0.000 0.866 296 L CB -0.468 41.588 42.059 -0.004 0.000 1.047 296 L HN 0.187 nan 8.230 nan 0.000 0.468 297 T N 2.989 117.547 114.554 0.006 0.000 2.867 297 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 297 T C 0.108 174.812 174.700 0.006 0.000 0.989 297 T CA 0.624 62.728 62.100 0.006 0.000 1.159 297 T CB 0.360 69.245 68.868 0.029 0.000 0.928 297 T HN 0.067 nan 8.240 nan 0.000 0.538 298 M N 2.326 121.924 119.600 -0.003 0.000 2.658 298 M HA 0.698 5.177 4.480 -0.000 0.000 0.295 298 M C -1.221 175.070 176.300 -0.016 0.000 1.248 298 M CA -1.237 54.062 55.300 -0.002 0.000 0.843 298 M CB 2.484 35.084 32.600 0.001 0.000 1.749 298 M HN 0.157 nan 8.290 nan 0.000 0.464 299 V N 2.727 122.636 119.914 -0.010 0.000 2.612 299 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 299 V C -0.782 175.310 176.094 -0.003 0.000 1.059 299 V CA -0.640 61.647 62.300 -0.022 0.000 0.886 299 V CB 2.026 33.829 31.823 -0.033 0.000 1.007 299 V HN 0.788 nan 8.190 nan 0.000 0.426 300 M N 2.184 121.780 119.600 -0.007 0.000 2.472 300 M HA 0.531 5.011 4.480 -0.000 0.000 0.331 300 M C 1.241 177.541 176.300 -0.001 0.000 1.170 300 M CA -0.049 55.251 55.300 -0.001 0.000 1.009 300 M CB 1.019 33.619 32.600 -0.001 0.000 1.672 300 M HN 0.936 nan 8.290 nan 0.000 0.453 301 G N 1.740 110.542 108.800 0.003 0.000 2.337 301 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.290 301 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.290 301 G C 0.373 175.276 174.900 0.004 0.000 1.003 301 G CA 0.856 45.959 45.100 0.003 0.000 0.825 301 G HN 0.934 nan 8.290 nan 0.000 0.509 302 D N -1.367 119.037 120.400 0.007 0.000 2.462 302 D HA -0.264 4.376 4.640 -0.000 0.000 0.172 302 D C 0.968 177.260 176.300 -0.013 0.000 1.218 302 D CA 2.132 56.139 54.000 0.012 0.000 1.131 302 D CB -1.150 39.664 40.800 0.023 0.000 1.155 302 D HN 0.813 nan 8.370 nan 0.000 0.443 303 D N -0.145 120.244 120.400 -0.018 0.000 2.520 303 D HA 0.137 4.777 4.640 -0.000 0.000 0.223 303 D C 0.624 176.904 176.300 -0.034 0.000 1.186 303 D CA -0.216 53.765 54.000 -0.031 0.000 0.821 303 D CB -0.200 40.596 40.800 -0.006 0.000 1.072 303 D HN 0.236 nan 8.370 nan 0.000 0.518 304 M N 2.111 121.694 119.600 -0.028 0.000 2.080 304 M HA 0.364 4.844 4.480 -0.000 0.000 0.350 304 M C -1.529 174.753 176.300 -0.030 0.000 1.143 304 M CA -0.603 54.686 55.300 -0.020 0.000 1.064 304 M CB 1.161 33.756 32.600 -0.008 0.000 1.429 304 M HN -0.284 nan 8.290 nan 0.000 0.418 305 V N 5.413 125.306 119.914 -0.035 0.000 2.383 305 V HA 0.366 4.486 4.120 -0.000 0.000 0.275 305 V C -0.189 175.910 176.094 0.008 0.000 1.036 305 V CA -0.588 61.689 62.300 -0.038 0.000 0.889 305 V CB 1.362 33.137 31.823 -0.080 0.000 0.985 305 V HN 0.734 nan 8.190 nan 0.000 0.459 306 K N 4.454 124.857 120.400 0.004 0.000 2.307 306 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 306 K C -1.499 175.107 176.600 0.010 0.000 0.973 306 K CA -0.432 55.864 56.287 0.014 0.000 0.846 306 K CB 1.690 34.190 32.500 -0.001 0.000 1.100 306 K HN 0.498 nan 8.250 nan 0.000 0.438 307 V N 5.763 125.688 119.914 0.018 0.000 2.540 307 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 307 V C -0.433 175.556 176.094 -0.175 0.000 1.035 307 V CA -0.988 61.270 62.300 -0.070 0.000 0.873 307 V CB 1.667 33.443 31.823 -0.079 0.000 0.992 307 V HN 0.702 nan 8.190 nan 0.000 0.428 308 I N 3.886 124.304 120.570 -0.254 0.000 2.378 308 I HA 0.766 4.936 4.170 -0.000 0.000 0.291 308 I C 0.235 176.064 176.117 -0.480 0.000 0.992 308 I CA -0.324 60.777 61.300 -0.332 0.000 1.154 308 I CB 1.448 39.266 38.000 -0.304 0.000 1.315 308 I HN 0.739 nan 8.210 nan 0.000 0.448 309 A N 6.536 129.055 122.820 -0.502 0.000 2.374 309 A HA 0.714 5.034 4.320 -0.000 0.000 0.305 309 A C -1.575 175.789 177.584 -0.367 0.000 1.053 309 A CA -0.532 51.226 52.037 -0.465 0.000 0.726 309 A CB 0.829 19.558 19.000 -0.451 0.000 1.229 309 A HN 0.641 nan 8.150 nan 0.000 0.431 310 W N 0.894 122.034 121.300 -0.268 0.000 2.359 310 W HA 0.632 5.292 4.660 -0.000 0.000 0.344 310 W C -0.334 176.206 176.519 0.036 0.000 1.170 310 W CA 0.382 57.560 57.345 -0.279 0.000 1.296 310 W CB 0.972 29.817 29.460 -1.026 0.000 1.197 310 W HN 0.699 nan 8.180 nan 0.000 0.618 311 Y N -0.890 119.468 120.300 0.097 0.000 2.474 311 Y HA 0.254 4.804 4.550 -0.000 0.000 0.326 311 Y C -1.209 174.760 175.900 0.115 0.000 1.160 311 Y CA -2.274 55.884 58.100 0.097 0.000 1.056 311 Y CB 0.579 39.081 38.460 0.070 0.000 1.330 311 Y HN 0.340 nan 8.280 nan 0.000 0.447 312 D N 3.795 124.333 120.400 0.231 0.000 2.453 312 D HA 0.056 4.696 4.640 -0.000 0.000 0.223 312 D C 0.703 177.103 176.300 0.166 0.000 1.183 312 D CA 0.047 54.132 54.000 0.142 0.000 0.933 312 D CB 0.411 41.353 40.800 0.236 0.000 1.038 312 D HN 0.821 nan 8.370 nan 0.000 0.513 313 N N 3.138 121.835 118.700 -0.006 0.000 2.334 313 N HA -0.212 4.528 4.740 -0.000 0.000 0.187 313 N C 0.803 176.411 175.510 0.164 0.000 1.016 313 N CA 1.065 54.174 53.050 0.098 0.000 0.879 313 N CB 0.140 38.575 38.487 -0.087 0.000 0.965 313 N HN 0.556 nan 8.380 nan 0.000 0.438 314 E N -0.230 120.065 120.200 0.159 0.000 2.057 314 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 314 E C 1.719 178.482 176.600 0.272 0.000 0.959 314 E CA 0.081 56.599 56.400 0.196 0.000 0.828 314 E CB -0.270 29.525 29.700 0.160 0.000 0.800 314 E HN 0.341 nan 8.360 nan 0.000 0.460 315 W N 1.721 123.077 121.300 0.093 0.000 2.379 315 W HA -0.062 4.598 4.660 -0.000 0.000 0.307 315 W C 2.002 178.587 176.519 0.109 0.000 1.200 315 W CA 1.882 59.275 57.345 0.081 0.000 1.297 315 W CB -0.305 29.179 29.460 0.040 0.000 1.140 315 W HN 0.112 nan 8.180 nan 0.000 0.507 316 G N -0.553 108.433 108.800 0.310 0.000 2.418 316 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.217 316 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.217 316 G C 1.316 176.288 174.900 0.119 0.000 1.158 316 G CA 1.133 46.357 45.100 0.206 0.000 0.771 316 G HN 0.415 nan 8.290 nan 0.000 0.545 317 Y N 1.977 122.323 120.300 0.077 0.000 2.242 317 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 317 Y C 3.031 178.932 175.900 0.002 0.000 1.137 317 Y CA 1.734 59.869 58.100 0.059 0.000 1.181 317 Y CB -0.088 38.434 38.460 0.103 0.000 0.989 317 Y HN 0.216 nan 8.280 nan 0.000 0.527 318 S N 0.174 115.889 115.700 0.025 0.000 2.382 318 S HA -0.201 4.268 4.470 -0.000 0.000 0.228 318 S C 1.799 176.246 174.600 -0.255 0.000 1.027 318 S CA 1.213 59.361 58.200 -0.085 0.000 0.991 318 S CB -0.254 62.882 63.200 -0.107 0.000 0.823 318 S HN 0.534 nan 8.310 nan 0.000 0.469 319 Q N 0.630 120.213 119.800 -0.362 0.000 2.170 319 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 319 Q C 2.108 177.977 176.000 -0.217 0.000 0.976 319 Q CA 0.844 56.445 55.803 -0.338 0.000 0.858 319 Q CB -0.173 28.384 28.738 -0.302 0.000 0.907 319 Q HN 0.357 nan 8.270 nan 0.000 0.433 320 R N -0.089 120.275 120.500 -0.226 0.000 2.115 320 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 320 R C 2.292 178.451 176.300 -0.235 0.000 1.100 320 R CA 0.468 56.436 56.100 -0.220 0.000 0.980 320 R CB -0.777 29.368 30.300 -0.257 0.000 0.875 320 R HN 0.121 nan 8.270 nan 0.000 0.445 321 V N 0.653 120.400 119.914 -0.279 0.000 2.427 321 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 321 V C 2.493 178.619 176.094 0.053 0.000 1.051 321 V CA 1.360 63.581 62.300 -0.132 0.000 1.048 321 V CB -0.392 31.415 31.823 -0.027 0.000 0.666 321 V HN -0.003 nan 8.190 nan 0.000 0.456 322 V N 0.101 120.036 119.914 0.034 0.000 2.358 322 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 322 V C 2.261 178.324 176.094 -0.052 0.000 1.047 322 V CA 2.049 64.342 62.300 -0.012 0.000 1.035 322 V CB -0.661 31.022 31.823 -0.233 0.000 0.658 322 V HN 0.542 nan 8.190 nan 0.000 0.452 323 D N -0.118 120.229 120.400 -0.088 0.000 2.144 323 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 323 D C 1.918 178.164 176.300 -0.089 0.000 0.984 323 D CA 1.061 55.011 54.000 -0.084 0.000 0.834 323 D CB -0.190 40.559 40.800 -0.084 0.000 0.955 323 D HN 0.350 nan 8.370 nan 0.000 0.465 324 L N 0.584 121.746 121.223 -0.102 0.000 2.156 324 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 324 L C 2.037 178.815 176.870 -0.153 0.000 1.095 324 L CA 1.250 56.002 54.840 -0.147 0.000 0.770 324 L CB -0.559 41.420 42.059 -0.134 0.000 0.914 324 L HN -0.056 nan 8.230 nan 0.000 0.439 325 A N -0.925 121.858 122.820 -0.063 0.000 1.930 325 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 325 A C 1.942 179.510 177.584 -0.026 0.000 1.175 325 A CA 1.677 53.703 52.037 -0.019 0.000 0.627 325 A CB -0.686 18.369 19.000 0.091 0.000 0.815 325 A HN 0.469 nan 8.150 nan 0.000 0.443 326 D N 0.034 120.411 120.400 -0.039 0.000 2.178 326 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 326 D C 1.758 178.040 176.300 -0.030 0.000 0.980 326 D CA 0.965 54.944 54.000 -0.035 0.000 0.842 326 D CB -0.254 40.519 40.800 -0.046 0.000 0.948 326 D HN 0.538 nan 8.370 nan 0.000 0.472 327 I N -0.025 120.497 120.570 -0.080 0.000 2.353 327 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 327 I C 2.302 178.390 176.117 -0.048 0.000 1.119 327 I CA 0.386 61.630 61.300 -0.092 0.000 1.417 327 I CB -0.019 37.856 38.000 -0.208 0.000 1.078 327 I HN -0.115 nan 8.210 nan 0.000 0.421 328 V N 1.156 121.001 119.914 -0.115 0.000 2.343 328 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 328 V C 2.695 179.073 176.094 0.475 0.000 1.051 328 V CA 2.121 64.496 62.300 0.126 0.000 1.036 328 V CB -0.852 31.054 31.823 0.138 0.000 0.654 328 V HN 0.498 nan 8.190 nan 0.000 0.451 329 A N -0.015 122.954 122.820 0.249 0.000 1.930 329 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 329 A C 1.992 179.689 177.584 0.188 0.000 1.175 329 A CA 1.955 54.100 52.037 0.180 0.000 0.627 329 A CB -0.739 18.259 19.000 -0.003 0.000 0.815 329 A HN 0.707 nan 8.150 nan 0.000 0.443 330 N N -0.565 118.217 118.700 0.137 0.000 2.331 330 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 330 N C 0.555 176.142 175.510 0.127 0.000 1.019 330 N CA 0.741 53.850 53.050 0.100 0.000 0.881 330 N CB 0.072 38.592 38.487 0.055 0.000 0.972 330 N HN 0.173 nan 8.380 nan 0.000 0.435 331 K N -0.170 120.355 120.400 0.208 0.000 2.399 331 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 331 K C -0.378 176.253 176.600 0.053 0.000 1.023 331 K CA -0.276 56.112 56.287 0.170 0.000 1.127 331 K CB -0.178 32.489 32.500 0.279 0.000 0.856 331 K HN 0.246 nan 8.250 nan 0.000 0.514 332 W N 3.218 124.439 121.300 -0.131 0.000 2.264 332 W HA -0.003 4.657 4.660 -0.000 0.000 0.331 332 W C -0.436 175.707 176.519 -0.627 0.000 1.364 332 W CA 0.557 57.567 57.345 -0.558 0.000 1.253 332 W CB 0.469 29.863 29.460 -0.110 0.000 1.215 332 W HN 0.139 nan 8.180 nan 0.000 0.561 333 Q N 4.718 123.821 119.800 -1.162 0.000 2.644 333 Q HA 0.332 4.672 4.340 -0.000 0.000 0.245 333 Q C 0.648 176.524 176.000 -0.208 0.000 1.064 333 Q CA -0.501 55.012 55.803 -0.485 0.000 0.860 333 Q CB 0.761 29.302 28.738 -0.328 0.000 1.145 333 Q HN 0.474 nan 8.270 nan 0.000 0.515 334 G N 0.000 108.836 108.800 0.060 0.000 5.446 334 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 334 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 334 G CA 0.000 45.201 45.100 0.169 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925