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_I 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 0.000 176.481 176.600 -0.199 0.000 0.988 0 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 0 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 1 L N 3.366 124.457 121.223 -0.220 0.000 2.278 1 L HA 0.366 4.706 4.340 0.000 0.000 0.287 1 L C -0.782 175.948 176.870 -0.234 0.000 1.072 1 L CA 0.280 54.929 54.840 -0.319 0.000 0.819 1 L CB 0.716 42.601 42.059 -0.291 0.000 1.176 1 L HN 0.025 nan 8.230 nan 0.000 0.435 2 K N 4.232 124.480 120.400 -0.253 0.000 2.315 2 K HA 0.320 4.640 4.320 0.000 0.000 0.291 2 K C -0.986 175.492 176.600 -0.204 0.000 1.074 2 K CA -0.267 55.909 56.287 -0.185 0.000 0.936 2 K CB 0.651 33.055 32.500 -0.159 0.000 1.049 2 K HN 0.382 nan 8.250 nan 0.000 0.471 3 V N 2.491 122.308 119.914 -0.163 0.000 2.483 3 V HA 0.522 4.642 4.120 0.000 0.000 0.295 3 V C -0.172 175.788 176.094 -0.224 0.000 1.035 3 V CA -0.882 61.312 62.300 -0.177 0.000 0.896 3 V CB 1.608 33.393 31.823 -0.064 0.000 0.986 3 V HN 0.813 nan 8.190 nan 0.000 0.447 4 A N 5.529 128.125 122.820 -0.373 0.000 2.342 4 A HA 0.860 5.180 4.320 0.000 0.000 0.323 4 A C -0.774 176.610 177.584 -0.333 0.000 1.125 4 A CA -0.562 51.191 52.037 -0.472 0.000 0.785 4 A CB 0.810 19.131 19.000 -1.131 0.000 1.221 4 A HN 0.766 nan 8.150 nan 0.000 0.463 5 I N 2.313 122.787 120.570 -0.158 0.000 2.312 5 I HA 0.199 4.369 4.170 0.000 0.000 0.290 5 I C -0.212 175.932 176.117 0.045 0.000 1.008 5 I CA -0.448 60.807 61.300 -0.075 0.000 1.226 5 I CB 1.474 39.511 38.000 0.061 0.000 1.371 5 I HN 0.676 nan 8.210 nan 0.000 0.468 6 N N 4.937 123.671 118.700 0.057 0.000 2.457 6 N HA 0.567 5.307 4.740 0.000 0.000 0.250 6 N C -0.272 175.369 175.510 0.219 0.000 0.982 6 N CA 0.120 53.298 53.050 0.213 0.000 0.941 6 N CB 1.147 39.804 38.487 0.283 0.000 1.120 6 N HN 0.828 nan 8.380 nan 0.000 0.505 7 G N 2.977 111.924 108.800 0.244 0.000 3.055 7 G HA2 -0.202 3.758 3.960 0.000 0.000 0.654 7 G HA3 -0.202 3.758 3.960 0.000 0.000 0.654 7 G C -0.648 174.422 174.900 0.284 0.000 1.134 7 G CA -0.806 44.434 45.100 0.234 0.000 1.049 7 G HN 0.497 nan 8.290 nan 0.000 0.458 8 F N 3.602 123.612 119.950 0.100 0.000 2.833 8 F HA 0.500 5.027 4.527 0.000 0.000 0.327 8 F C 1.241 177.096 175.800 0.090 0.000 1.184 8 F CA -0.190 57.867 58.000 0.094 0.000 1.328 8 F CB -0.222 38.836 39.000 0.097 0.000 1.440 8 F HN 0.598 nan 8.300 nan 0.000 0.569 9 G N 0.896 109.733 108.800 0.062 0.000 2.582 9 G HA2 0.119 4.079 3.960 0.000 0.000 0.232 9 G HA3 0.119 4.079 3.960 0.000 0.000 0.232 9 G C 1.121 175.979 174.900 -0.070 0.000 1.458 9 G CA -0.372 44.727 45.100 -0.001 0.000 1.062 9 G HN 0.121 nan 8.290 nan 0.000 0.566 10 R N -0.784 119.709 120.500 -0.012 0.000 2.096 10 R HA -0.063 4.277 4.340 0.000 0.000 0.240 10 R C 2.397 178.709 176.300 0.021 0.000 1.139 10 R CA 0.869 56.968 56.100 -0.001 0.000 0.952 10 R CB -0.899 29.425 30.300 0.040 0.000 0.854 10 R HN 0.404 nan 8.270 nan 0.000 0.436 11 I N -0.331 120.274 120.570 0.059 0.000 2.286 11 I HA -0.065 4.105 4.170 0.000 0.000 0.245 11 I C 2.342 178.530 176.117 0.118 0.000 1.104 11 I CA 1.315 62.686 61.300 0.117 0.000 1.397 11 I CB -1.683 36.409 38.000 0.153 0.000 1.072 11 I HN 0.194 nan 8.210 nan 0.000 0.417 12 G N 1.111 109.956 108.800 0.075 0.000 2.418 12 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 12 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 12 G C 1.873 176.823 174.900 0.083 0.000 1.158 12 G CA 0.331 45.511 45.100 0.133 0.000 0.771 12 G HN 0.316 nan 8.290 nan 0.000 0.545 13 R N 0.113 120.456 120.500 -0.263 0.000 2.090 13 R HA 0.037 4.377 4.340 0.000 0.000 0.228 13 R C 2.316 178.542 176.300 -0.123 0.000 1.110 13 R CA 0.834 56.674 56.100 -0.433 0.000 0.973 13 R CB -0.443 29.462 30.300 -0.658 0.000 0.869 13 R HN 0.317 nan 8.270 nan 0.000 0.440 14 N N 0.545 119.230 118.700 -0.026 0.000 2.166 14 N HA -0.173 4.567 4.740 0.000 0.000 0.186 14 N C 1.657 177.121 175.510 -0.077 0.000 1.019 14 N CA 1.119 54.188 53.050 0.031 0.000 0.856 14 N CB -0.116 38.438 38.487 0.113 0.000 0.993 14 N HN 0.093 nan 8.380 nan 0.000 0.426 15 F N 2.098 121.980 119.950 -0.112 0.000 2.075 15 F HA -0.106 4.421 4.527 0.000 0.000 0.297 15 F C 2.348 178.100 175.800 -0.079 0.000 1.113 15 F CA 0.968 58.897 58.000 -0.118 0.000 1.218 15 F CB -0.606 38.371 39.000 -0.039 0.000 0.984 15 F HN -0.081 nan 8.300 nan 0.000 0.472 16 L N 0.759 122.039 121.223 0.096 0.000 2.042 16 L HA -0.161 4.179 4.340 0.000 0.000 0.210 16 L C 1.149 177.974 176.870 -0.075 0.000 1.076 16 L CA 1.205 56.071 54.840 0.043 0.000 0.749 16 L CB -0.347 41.893 42.059 0.300 0.000 0.893 16 L HN 0.013 nan 8.230 nan 0.000 0.432 17 R N -0.503 119.911 120.500 -0.143 0.000 3.206 17 R HA -0.029 4.312 4.340 0.000 0.000 0.209 17 R C 0.382 176.662 176.300 -0.033 0.000 1.632 17 R CA 0.657 56.662 56.100 -0.159 0.000 1.234 17 R CB -0.535 29.589 30.300 -0.293 0.000 1.270 17 R HN 0.429 nan 8.270 nan 0.000 0.665 18 H N -0.489 118.537 119.070 -0.073 0.000 4.668 18 H HA -0.193 4.363 4.556 0.000 0.000 0.095 18 H C 1.357 176.728 175.328 0.072 0.000 0.599 18 H CA 1.644 57.731 56.048 0.064 0.000 1.148 18 H CB -1.218 28.704 29.762 0.266 0.000 0.502 18 H HN 0.593 nan 8.280 nan 0.000 0.702 19 G N 1.158 110.003 108.800 0.075 0.000 2.813 19 G HA2 0.050 4.010 3.960 0.000 0.000 0.209 19 G HA3 0.050 4.010 3.960 0.000 0.000 0.209 19 G C 0.569 175.451 174.900 -0.030 0.000 1.150 19 G CA 0.124 45.252 45.100 0.047 0.000 0.785 19 G HN 0.198 nan 8.290 nan 0.000 0.535 20 R N 0.942 121.397 120.500 -0.075 0.000 2.582 20 R HA 0.343 4.684 4.340 0.000 0.000 0.271 20 R C -0.121 176.129 176.300 -0.084 0.000 1.078 20 R CA -0.229 55.825 56.100 -0.077 0.000 1.127 20 R CB 0.617 30.856 30.300 -0.101 0.000 1.038 20 R HN 0.052 nan 8.270 nan 0.000 0.500 21 K N 1.659 122.022 120.400 -0.063 0.000 2.138 21 K HA 0.175 4.496 4.320 0.000 0.000 0.263 21 K C -0.356 176.212 176.600 -0.054 0.000 0.965 21 K CA -0.631 55.621 56.287 -0.059 0.000 0.868 21 K CB 0.767 33.241 32.500 -0.042 0.000 1.083 21 K HN 0.486 nan 8.250 nan 0.000 0.443 22 D N 0.491 120.859 120.400 -0.053 0.000 2.735 22 D HA -0.168 4.472 4.640 0.000 0.000 0.235 22 D C -0.409 175.861 176.300 -0.050 0.000 1.175 22 D CA 0.805 54.777 54.000 -0.046 0.000 0.683 22 D CB -0.789 39.989 40.800 -0.036 0.000 1.008 22 D HN 0.512 nan 8.370 nan 0.000 0.416 23 S N 0.908 116.573 115.700 -0.059 0.000 2.548 23 S HA 0.338 4.808 4.470 0.000 0.000 0.277 23 S C -0.821 173.745 174.600 -0.056 0.000 1.315 23 S CA -1.064 57.099 58.200 -0.063 0.000 1.050 23 S CB 1.402 64.555 63.200 -0.078 0.000 0.918 23 S HN 0.071 nan 8.310 nan 0.000 0.497 24 P HA 0.200 nan 4.420 nan 0.000 0.249 24 P C -0.478 176.780 177.300 -0.070 0.000 1.229 24 P CA 0.210 63.276 63.100 -0.057 0.000 0.788 24 P CB 0.026 31.699 31.700 -0.046 0.000 1.072 25 L N 0.243 121.429 121.223 -0.061 0.000 2.325 25 L HA 0.530 4.870 4.340 0.000 0.000 0.278 25 L C -0.190 176.650 176.870 -0.049 0.000 1.023 25 L CA -0.706 54.101 54.840 -0.055 0.000 0.811 25 L CB 1.499 43.547 42.059 -0.019 0.000 1.249 25 L HN -0.251 nan 8.230 nan 0.000 0.431 26 D N 1.749 122.118 120.400 -0.053 0.000 2.473 26 D HA 0.292 4.932 4.640 0.000 0.000 0.253 26 D C -0.984 175.298 176.300 -0.030 0.000 1.233 26 D CA -0.326 53.649 54.000 -0.041 0.000 0.908 26 D CB 1.806 42.571 40.800 -0.058 0.000 1.170 26 D HN 0.085 nan 8.370 nan 0.000 0.558 27 V N 4.954 124.873 119.914 0.009 0.000 2.387 27 V HA 0.099 4.219 4.120 0.000 0.000 0.260 27 V C 1.604 177.698 176.094 0.000 0.000 1.054 27 V CA -0.076 62.240 62.300 0.027 0.000 0.967 27 V CB 0.815 32.699 31.823 0.102 0.000 1.036 27 V HN 0.606 nan 8.190 nan 0.000 0.481 28 V N 3.520 123.413 119.914 -0.035 0.000 3.523 28 V HA 0.419 4.539 4.120 0.000 0.000 0.255 28 V C 0.483 176.565 176.094 -0.020 0.000 1.226 28 V CA 0.402 62.686 62.300 -0.028 0.000 1.092 28 V CB 0.902 32.703 31.823 -0.037 0.000 0.817 28 V HN 0.493 nan 8.190 nan 0.000 0.458 29 V N 0.177 120.067 119.914 -0.040 0.000 3.087 29 V HA 0.669 4.789 4.120 0.000 0.000 0.306 29 V C -1.724 174.356 176.094 -0.023 0.000 1.187 29 V CA -0.815 61.483 62.300 -0.003 0.000 0.999 29 V CB 2.539 34.411 31.823 0.081 0.000 1.049 29 V HN 0.324 nan 8.190 nan 0.000 0.431 30 I N 3.945 124.513 120.570 -0.002 0.000 2.569 30 I HA 0.430 4.600 4.170 0.000 0.000 0.290 30 I C -0.975 175.177 176.117 0.059 0.000 1.088 30 I CA -0.627 60.645 61.300 -0.047 0.000 1.047 30 I CB 2.160 39.966 38.000 -0.323 0.000 1.237 30 I HN 0.668 nan 8.210 nan 0.000 0.421 31 N N 4.859 123.656 118.700 0.162 0.000 2.462 31 N HA 0.190 4.930 4.740 0.000 0.000 0.242 31 N C -1.379 174.214 175.510 0.139 0.000 1.010 31 N CA -0.114 53.045 53.050 0.183 0.000 0.939 31 N CB 0.745 39.400 38.487 0.280 0.000 1.127 31 N HN 0.442 nan 8.380 nan 0.000 0.509 32 D N 2.232 122.686 120.400 0.091 0.000 2.505 32 D HA 0.150 4.790 4.640 0.000 0.000 0.250 32 D C 0.652 177.015 176.300 0.104 0.000 1.164 32 D CA -0.372 53.702 54.000 0.124 0.000 0.870 32 D CB 1.189 42.047 40.800 0.098 0.000 1.160 32 D HN 0.599 nan 8.370 nan 0.000 0.549 33 T N 0.368 114.990 114.554 0.114 0.000 3.007 33 T HA 0.118 4.468 4.350 0.000 0.000 0.270 33 T C 1.223 175.971 174.700 0.080 0.000 1.107 33 T CA 0.269 62.421 62.100 0.087 0.000 1.118 33 T CB -0.002 68.918 68.868 0.087 0.000 0.889 33 T HN 0.326 nan 8.240 nan 0.000 0.506 37 V N 0.352 120.297 119.914 0.051 0.000 2.261 37 V HA -0.103 4.017 4.120 0.000 0.000 0.246 37 V C 2.925 179.068 176.094 0.081 0.000 1.047 37 V CA 2.403 64.734 62.300 0.051 0.000 1.015 37 V CB -0.444 31.401 31.823 0.038 0.000 0.642 37 V HN 0.636 nan 8.190 nan 0.000 0.446 38 K N 0.459 120.908 120.400 0.081 0.000 2.032 38 K HA -0.213 4.107 4.320 0.000 0.000 0.209 38 K C 2.232 178.922 176.600 0.150 0.000 1.048 38 K CA 1.715 58.063 56.287 0.101 0.000 0.927 38 K CB -0.654 31.887 32.500 0.068 0.000 0.712 38 K HN 0.527 nan 8.250 nan 0.000 0.441 39 Q N -0.833 119.049 119.800 0.136 0.000 2.084 39 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 39 Q C 1.884 178.036 176.000 0.252 0.000 0.978 39 Q CA 1.730 57.640 55.803 0.178 0.000 0.844 39 Q CB -0.184 28.639 28.738 0.142 0.000 0.898 39 Q HN 0.415 nan 8.270 nan 0.000 0.426 40 A N -0.210 122.752 122.820 0.237 0.000 1.902 40 A HA -0.196 4.124 4.320 0.000 0.000 0.217 40 A C 2.135 179.920 177.584 0.335 0.000 1.181 40 A CA 1.820 54.058 52.037 0.335 0.000 0.623 40 A CB -0.876 18.192 19.000 0.113 0.000 0.818 40 A HN 0.402 nan 8.150 nan 0.000 0.443 41 S N -1.408 114.424 115.700 0.221 0.000 2.348 41 S HA -0.245 4.225 4.470 0.000 0.000 0.221 41 S C 2.003 176.727 174.600 0.207 0.000 1.033 41 S CA 1.888 60.202 58.200 0.191 0.000 1.010 41 S CB -0.545 62.740 63.200 0.142 0.000 0.891 41 S HN 0.774 nan 8.310 nan 0.000 0.442 42 H N 1.030 120.202 119.070 0.170 0.000 2.267 42 H HA 0.047 4.603 4.556 0.000 0.000 0.297 42 H C 1.879 177.340 175.328 0.222 0.000 1.080 42 H CA 2.284 58.465 56.048 0.221 0.000 1.278 42 H CB -0.401 29.484 29.762 0.205 0.000 1.365 42 H HN 0.353 nan 8.280 nan 0.000 0.489 43 L N -0.135 121.246 121.223 0.264 0.000 2.362 43 L HA -0.080 4.260 4.340 0.000 0.000 0.219 43 L C 2.123 179.021 176.870 0.047 0.000 1.134 43 L CA 0.319 55.252 54.840 0.154 0.000 0.807 43 L CB -0.194 41.961 42.059 0.160 0.000 0.927 43 L HN 0.324 nan 8.230 nan 0.000 0.447 44 L N 0.055 121.337 121.223 0.098 0.000 2.162 44 L HA -0.091 4.249 4.340 0.000 0.000 0.205 44 L C 2.404 179.282 176.870 0.014 0.000 1.086 44 L CA 1.625 56.501 54.840 0.061 0.000 0.778 44 L CB -0.348 41.877 42.059 0.276 0.000 0.928 44 L HN -0.004 nan 8.230 nan 0.000 0.446 45 K N -0.522 119.839 120.400 -0.064 0.000 2.007 45 K HA -0.073 4.248 4.320 0.000 0.000 0.206 45 K C -0.315 176.009 176.600 -0.460 0.000 1.047 45 K CA 1.291 57.398 56.287 -0.300 0.000 0.937 45 K CB -0.343 31.776 32.500 -0.634 0.000 0.718 45 K HN 0.294 nan 8.250 nan 0.000 0.438 46 Y N 0.995 121.223 120.300 -0.120 0.000 2.335 46 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 46 Y C -0.629 175.228 175.900 -0.071 0.000 0.987 46 Y CA -1.296 56.731 58.100 -0.121 0.000 1.140 46 Y CB 1.340 39.656 38.460 -0.241 0.000 1.173 46 Y HN 0.013 nan 8.280 nan 0.000 0.486 47 D N 1.188 121.644 120.400 0.093 0.000 2.696 47 D HA 0.188 4.829 4.640 0.000 0.000 0.251 47 D C 0.016 176.341 176.300 0.041 0.000 1.188 47 D CA -0.185 53.840 54.000 0.040 0.000 0.876 47 D CB 1.985 42.774 40.800 -0.018 0.000 1.334 47 D HN 0.512 nan 8.370 nan 0.000 0.540 48 S N 2.532 118.258 115.700 0.044 0.000 2.469 48 S HA -0.021 4.449 4.470 0.000 0.000 0.238 48 S C 1.736 176.344 174.600 0.013 0.000 0.998 48 S CA 0.650 58.871 58.200 0.036 0.000 0.957 48 S CB 0.255 63.485 63.200 0.049 0.000 0.764 48 S HN 0.586 nan 8.310 nan 0.000 0.514 49 I N -0.512 120.058 120.570 -0.000 0.000 3.565 49 I HA 0.147 4.317 4.170 0.000 0.000 0.287 49 I C 1.398 177.481 176.117 -0.057 0.000 1.193 49 I CA 0.494 61.779 61.300 -0.025 0.000 1.402 49 I CB 0.132 38.123 38.000 -0.016 0.000 1.284 49 I HN 0.145 nan 8.210 nan 0.000 0.454 50 L N 0.510 121.697 121.223 -0.059 0.000 2.477 50 L HA 0.349 4.689 4.340 0.000 0.000 0.220 50 L C 1.012 177.831 176.870 -0.085 0.000 1.106 50 L CA 0.277 55.051 54.840 -0.110 0.000 0.851 50 L CB -0.375 41.616 42.059 -0.113 0.000 0.994 50 L HN 0.404 nan 8.230 nan 0.000 0.462 51 G N 0.020 108.800 108.800 -0.033 0.000 2.757 51 G HA2 -0.216 3.744 3.960 0.000 0.000 0.638 51 G HA3 -0.216 3.744 3.960 0.000 0.000 0.638 51 G C -0.235 174.682 174.900 0.028 0.000 1.344 51 G CA -0.638 44.462 45.100 0.000 0.000 0.855 51 G HN -0.034 nan 8.290 nan 0.000 0.537 52 T N 1.494 116.087 114.554 0.064 0.000 2.853 52 T HA 0.351 4.701 4.350 0.000 0.000 0.298 52 T C 0.428 175.174 174.700 0.076 0.000 0.978 52 T CA 0.173 62.306 62.100 0.055 0.000 1.152 52 T CB 0.507 69.425 68.868 0.085 0.000 0.914 52 T HN 0.740 nan 8.240 nan 0.000 0.539 53 F N 3.665 123.526 119.950 -0.149 0.000 2.571 53 F HA 0.102 4.629 4.527 0.000 0.000 0.384 53 F C 0.740 176.472 175.800 -0.114 0.000 1.058 53 F CA -1.771 56.155 58.000 -0.124 0.000 1.200 53 F CB 0.019 38.927 39.000 -0.154 0.000 1.077 53 F HN 0.500 nan 8.300 nan 0.000 0.558 54 D N 4.944 125.381 120.400 0.063 0.000 2.608 54 D HA 0.479 5.119 4.640 0.000 0.000 0.224 54 D C -0.897 175.172 176.300 -0.385 0.000 1.123 54 D CA 0.269 54.198 54.000 -0.118 0.000 1.030 54 D CB -0.468 40.328 40.800 -0.005 0.000 1.093 54 D HN 0.675 nan 8.370 nan 0.000 0.497 55 A N 2.295 124.777 122.820 -0.563 0.000 2.599 55 A HA 0.350 4.670 4.320 0.000 0.000 0.294 55 A C -1.252 176.080 177.584 -0.420 0.000 1.055 55 A CA -0.951 50.709 52.037 -0.629 0.000 0.683 55 A CB 1.097 19.299 19.000 -1.331 0.000 1.278 55 A HN 0.201 nan 8.150 nan 0.000 0.412 56 D N 1.696 121.934 120.400 -0.269 0.000 2.352 56 D HA 0.393 5.033 4.640 0.000 0.000 0.245 56 D C -0.464 175.740 176.300 -0.160 0.000 1.224 56 D CA 0.524 54.423 54.000 -0.168 0.000 0.879 56 D CB 1.191 41.932 40.800 -0.098 0.000 1.057 56 D HN 0.225 nan 8.370 nan 0.000 0.491 57 V N 3.814 123.644 119.914 -0.141 0.000 2.459 57 V HA 0.472 4.592 4.120 0.000 0.000 0.295 57 V C 0.278 176.358 176.094 -0.024 0.000 1.029 57 V CA -0.600 61.657 62.300 -0.072 0.000 0.874 57 V CB 1.762 33.559 31.823 -0.043 0.000 0.985 57 V HN 0.511 nan 8.190 nan 0.000 0.438 58 K N 1.543 121.948 120.400 0.008 0.000 2.579 58 K HA 0.655 4.975 4.320 0.000 0.000 0.284 58 K C -0.202 176.423 176.600 0.041 0.000 0.990 58 K CA -0.696 55.609 56.287 0.030 0.000 0.880 58 K CB 1.861 34.372 32.500 0.019 0.000 1.488 58 K HN 0.585 nan 8.250 nan 0.000 0.425 59 T N -1.196 113.388 114.554 0.051 0.000 3.051 59 T HA 0.394 4.744 4.350 0.000 0.000 0.356 59 T C 1.304 176.023 174.700 0.032 0.000 1.204 59 T CA 0.003 62.130 62.100 0.046 0.000 0.990 59 T CB -0.597 68.303 68.868 0.053 0.000 1.628 59 T HN 0.889 nan 8.240 nan 0.000 0.550 60 G N 0.890 109.702 108.800 0.019 0.000 2.540 60 G HA2 -0.236 3.724 3.960 0.000 0.000 1.025 60 G HA3 -0.236 3.724 3.960 0.000 0.000 1.025 60 G C 0.026 174.938 174.900 0.020 0.000 1.306 60 G CA 0.840 45.950 45.100 0.018 0.000 0.900 60 G HN 0.848 nan 8.290 nan 0.000 0.708 61 D N -0.703 119.708 120.400 0.018 0.000 2.336 61 D HA 0.364 5.004 4.640 0.000 0.000 0.228 61 D C 1.224 177.535 176.300 0.018 0.000 1.120 61 D CA 1.026 55.037 54.000 0.018 0.000 0.839 61 D CB 0.826 41.635 40.800 0.015 0.000 0.932 61 D HN 0.319 nan 8.370 nan 0.000 0.509 62 S N -1.734 113.977 115.700 0.018 0.000 2.423 62 S HA 0.429 4.899 4.470 0.000 0.000 0.243 62 S C -0.393 174.214 174.600 0.012 0.000 0.939 62 S CA 0.137 58.346 58.200 0.016 0.000 1.552 62 S CB -0.014 63.195 63.200 0.016 0.000 1.245 62 S HN 0.222 nan 8.310 nan 0.000 0.635 63 A N 1.281 124.108 122.820 0.012 0.000 2.566 63 A HA 0.877 5.197 4.320 0.000 0.000 0.292 63 A C -0.861 176.728 177.584 0.008 0.000 1.112 63 A CA -0.796 51.244 52.037 0.005 0.000 0.707 63 A CB 1.073 20.078 19.000 0.009 0.000 1.302 63 A HN 0.870 nan 8.150 nan 0.000 0.409 64 I N -1.572 118.999 120.570 0.001 0.000 3.067 64 I HA 0.910 5.080 4.170 0.000 0.000 0.312 64 I C -0.174 175.951 176.117 0.014 0.000 1.073 64 I CA -0.779 60.530 61.300 0.014 0.000 1.016 64 I CB 2.382 40.392 38.000 0.017 0.000 1.227 64 I HN 0.707 nan 8.210 nan 0.000 0.456 65 S N 1.624 117.335 115.700 0.017 0.000 2.541 65 S HA 0.797 5.267 4.470 0.000 0.000 0.280 65 S C -1.059 173.543 174.600 0.003 0.000 1.112 65 S CA -0.629 57.578 58.200 0.012 0.000 0.925 65 S CB 1.898 65.102 63.200 0.006 0.000 1.067 65 S HN 0.595 nan 8.310 nan 0.000 0.479 66 V N 2.659 122.574 119.914 0.001 0.000 2.380 66 V HA 0.414 4.534 4.120 0.000 0.000 0.286 66 V C -0.743 175.328 176.094 -0.038 0.000 1.015 66 V CA -0.577 61.694 62.300 -0.049 0.000 0.834 66 V CB 0.753 32.567 31.823 -0.014 0.000 1.009 66 V HN 1.088 nan 8.190 nan 0.000 0.428 67 D N 4.428 124.782 120.400 -0.077 0.000 2.708 67 D HA -0.202 4.438 4.640 0.000 0.000 0.236 67 D C 1.359 177.658 176.300 -0.003 0.000 1.146 67 D CA 1.897 55.876 54.000 -0.034 0.000 0.662 67 D CB -1.043 39.770 40.800 0.020 0.000 1.059 67 D HN 1.359 nan 8.370 nan 0.000 0.428 68 G N -0.141 108.654 108.800 -0.007 0.000 2.268 68 G HA2 -0.374 3.586 3.960 0.000 0.000 0.240 68 G HA3 -0.374 3.586 3.960 0.000 0.000 0.240 68 G C 0.384 175.290 174.900 0.010 0.000 1.010 68 G CA 0.523 45.624 45.100 0.001 0.000 0.618 68 G HN 0.601 nan 8.290 nan 0.000 0.516 69 K N 1.521 121.934 120.400 0.021 0.000 2.310 69 K HA 0.524 4.844 4.320 0.000 0.000 0.290 69 K C 0.394 177.008 176.600 0.023 0.000 1.077 69 K CA -0.491 55.812 56.287 0.026 0.000 0.922 69 K CB 0.683 33.211 32.500 0.046 0.000 1.057 69 K HN 0.058 nan 8.250 nan 0.000 0.479 70 V N 6.741 126.664 119.914 0.015 0.000 2.555 70 V HA 0.188 4.308 4.120 0.000 0.000 0.286 70 V C 0.348 176.449 176.094 0.011 0.000 1.044 70 V CA -0.179 62.128 62.300 0.012 0.000 1.026 70 V CB 0.725 32.553 31.823 0.010 0.000 0.981 70 V HN 0.674 nan 8.190 nan 0.000 0.480 71 I N 4.349 124.923 120.570 0.007 0.000 2.418 71 I HA 0.386 4.557 4.170 0.000 0.000 0.287 71 I C -0.030 176.081 176.117 -0.010 0.000 1.008 71 I CA -0.993 60.305 61.300 -0.003 0.000 1.104 71 I CB 1.839 39.832 38.000 -0.012 0.000 1.264 71 I HN 0.493 nan 8.210 nan 0.000 0.438 72 K N 5.261 125.663 120.400 0.002 0.000 2.355 72 K HA 0.361 4.681 4.320 0.000 0.000 0.270 72 K C -1.144 175.460 176.600 0.005 0.000 1.003 72 K CA 0.086 56.382 56.287 0.016 0.000 0.957 72 K CB 0.842 33.367 32.500 0.042 0.000 0.939 72 K HN 0.394 nan 8.250 nan 0.000 0.482 73 V N 5.803 125.722 119.914 0.007 0.000 2.483 73 V HA 0.404 4.524 4.120 0.000 0.000 0.297 73 V C -0.594 175.515 176.094 0.025 0.000 1.027 73 V CA -0.790 61.508 62.300 -0.004 0.000 0.855 73 V CB 1.259 33.064 31.823 -0.030 0.000 0.995 73 V HN 0.704 nan 8.190 nan 0.000 0.424 74 V N 1.773 121.716 119.914 0.047 0.000 3.166 74 V HA 0.940 5.061 4.120 0.000 0.000 0.317 74 V C -0.164 175.949 176.094 0.032 0.000 1.136 74 V CA -0.732 61.588 62.300 0.035 0.000 1.035 74 V CB 2.195 34.035 31.823 0.028 0.000 1.110 74 V HN 0.789 nan 8.190 nan 0.000 0.450 75 S N 1.168 116.874 115.700 0.011 0.000 2.737 75 S HA 0.533 5.003 4.470 0.000 0.000 0.269 75 S C -1.622 172.979 174.600 0.001 0.000 1.150 75 S CA -0.364 57.850 58.200 0.022 0.000 1.077 75 S CB 0.293 63.510 63.200 0.028 0.000 1.075 75 S HN 1.113 nan 8.310 nan 0.000 0.476 76 D N 2.665 123.067 120.400 0.003 0.000 2.861 76 D HA 0.278 4.918 4.640 0.000 0.000 0.216 76 D C 0.593 176.904 176.300 0.017 0.000 1.323 76 D CA -0.420 53.569 54.000 -0.018 0.000 0.917 76 D CB 1.439 42.189 40.800 -0.084 0.000 1.582 76 D HN 0.530 nan 8.370 nan 0.000 0.576 77 R N 1.406 121.932 120.500 0.043 0.000 2.235 77 R HA 0.000 4.340 4.340 0.000 0.000 0.213 77 R C 0.619 176.987 176.300 0.113 0.000 1.059 77 R CA 0.345 56.508 56.100 0.105 0.000 0.997 77 R CB 0.150 30.505 30.300 0.092 0.000 0.884 77 R HN 0.165 nan 8.270 nan 0.000 0.462 78 N N 0.884 119.585 118.700 0.001 0.000 2.485 78 N HA 0.111 4.851 4.740 0.000 0.000 0.243 78 N C -2.167 173.211 175.510 -0.221 0.000 0.987 78 N CA -2.293 50.711 53.050 -0.077 0.000 0.940 78 N CB 1.722 40.169 38.487 -0.067 0.000 1.122 78 N HN -0.214 nan 8.380 nan 0.000 0.509 79 P HA -0.170 nan 4.420 nan 0.000 0.218 79 P C 1.488 178.524 177.300 -0.441 0.000 1.148 79 P CA 1.001 63.768 63.100 -0.555 0.000 0.822 79 P CB 0.224 31.274 31.700 -1.083 0.000 0.784 80 V N -2.518 117.195 119.914 -0.335 0.000 2.568 80 V HA -0.226 3.894 4.120 0.000 0.000 0.253 80 V C 1.380 177.344 176.094 -0.216 0.000 1.072 80 V CA 2.023 64.183 62.300 -0.233 0.000 1.084 80 V CB -1.788 29.939 31.823 -0.159 0.000 0.676 80 V HN 0.135 nan 8.190 nan 0.000 0.469 81 N N 0.171 118.732 118.700 -0.231 0.000 2.336 81 N HA 0.321 5.061 4.740 0.000 0.000 0.189 81 N C 0.160 175.494 175.510 -0.294 0.000 1.113 81 N CA -0.236 52.690 53.050 -0.206 0.000 0.858 81 N CB 0.072 38.470 38.487 -0.149 0.000 0.970 81 N HN 0.447 nan 8.380 nan 0.000 0.471 82 L N 2.091 123.028 121.223 -0.477 0.000 2.439 82 L HA 0.187 4.527 4.340 0.000 0.000 0.269 82 L C -1.452 175.023 176.870 -0.658 0.000 1.179 82 L CA -1.395 52.964 54.840 -0.802 0.000 0.828 82 L CB 0.439 41.564 42.059 -1.556 0.000 1.106 82 L HN -0.085 nan 8.230 nan 0.000 0.467 83 P HA -0.033 nan 4.420 nan 0.000 0.243 83 P C 0.668 178.108 177.300 0.233 0.000 1.668 83 P CA 0.151 63.194 63.100 -0.095 0.000 0.898 83 P CB -0.145 31.540 31.700 -0.025 0.000 1.637 84 W N 0.551 121.865 121.300 0.024 0.000 2.354 84 W HA -0.107 4.553 4.660 0.000 0.000 0.315 84 W C 2.489 179.024 176.519 0.026 0.000 1.206 84 W CA 0.601 57.962 57.345 0.027 0.000 1.290 84 W CB -1.101 28.387 29.460 0.047 0.000 1.152 84 W HN 0.118 nan 8.180 nan 0.000 0.489 85 G N 0.706 109.674 108.800 0.279 0.000 2.459 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 85 G C 1.009 175.985 174.900 0.127 0.000 1.183 85 G CA 1.593 46.791 45.100 0.165 0.000 0.776 85 G HN 0.105 nan 8.290 nan 0.000 0.552 86 D N 0.557 121.023 120.400 0.110 0.000 2.133 86 D HA -0.093 4.547 4.640 0.000 0.000 0.195 86 D C 2.463 178.817 176.300 0.091 0.000 0.997 86 D CA 0.940 54.988 54.000 0.081 0.000 0.840 86 D CB -0.266 40.570 40.800 0.059 0.000 0.947 86 D HN 0.326 nan 8.370 nan 0.000 0.452 87 M N -0.814 118.867 119.600 0.135 0.000 2.595 87 M HA 0.115 4.595 4.480 0.000 0.000 0.248 87 M C 1.036 177.380 176.300 0.074 0.000 1.119 87 M CA 0.598 55.966 55.300 0.114 0.000 1.079 87 M CB 0.453 33.152 32.600 0.166 0.000 1.472 87 M HN 0.096 nan 8.290 nan 0.000 0.501 88 G N 1.746 110.596 108.800 0.083 0.000 2.176 88 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 88 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 88 G C 0.005 174.910 174.900 0.010 0.000 1.024 88 G CA -0.460 44.669 45.100 0.049 0.000 0.755 88 G HN 0.365 nan 8.290 nan 0.000 0.507 89 I N 1.252 121.825 120.570 0.005 0.000 2.662 89 I HA 0.057 4.227 4.170 0.000 0.000 0.285 89 I C 1.131 177.193 176.117 -0.092 0.000 1.161 89 I CA 0.136 61.362 61.300 -0.123 0.000 1.415 89 I CB 0.476 38.285 38.000 -0.318 0.000 1.385 89 I HN 0.128 nan 8.210 nan 0.000 0.552 90 D N 4.981 125.291 120.400 -0.150 0.000 2.149 90 D HA 0.031 4.671 4.640 0.000 0.000 0.206 90 D C 0.478 176.776 176.300 -0.003 0.000 0.967 90 D CA 1.101 55.032 54.000 -0.114 0.000 0.848 90 D CB 0.465 40.952 40.800 -0.521 0.000 0.998 90 D HN 0.300 nan 8.370 nan 0.000 0.474 91 L N 0.844 121.985 121.223 -0.138 0.000 2.438 91 L HA 0.356 4.696 4.340 0.000 0.000 0.270 91 L C -1.344 175.368 176.870 -0.263 0.000 0.972 91 L CA -0.686 54.092 54.840 -0.103 0.000 0.831 91 L CB 2.389 44.427 42.059 -0.034 0.000 1.273 91 L HN -0.339 nan 8.230 nan 0.000 0.405 92 V N 6.051 125.790 119.914 -0.291 0.000 2.394 92 V HA 0.424 4.544 4.120 0.000 0.000 0.282 92 V C 0.019 175.923 176.094 -0.317 0.000 1.031 92 V CA -0.551 61.489 62.300 -0.433 0.000 0.881 92 V CB 1.581 33.040 31.823 -0.606 0.000 0.982 92 V HN 0.496 nan 8.190 nan 0.000 0.451 93 I N 4.323 124.690 120.570 -0.338 0.000 2.281 93 I HA 0.268 4.438 4.170 0.000 0.000 0.293 93 I C 0.606 176.604 176.117 -0.197 0.000 1.085 93 I CA -0.319 60.784 61.300 -0.329 0.000 1.257 93 I CB 0.689 38.321 38.000 -0.613 0.000 1.430 93 I HN 0.577 nan 8.210 nan 0.000 0.489 94 E N 5.194 125.335 120.200 -0.097 0.000 1.944 94 E HA 0.268 4.618 4.350 0.000 0.000 0.272 94 E C 0.882 177.530 176.600 0.080 0.000 1.195 94 E CA -0.039 56.390 56.400 0.049 0.000 0.926 94 E CB 0.894 30.681 29.700 0.145 0.000 1.051 94 E HN 0.720 nan 8.360 nan 0.000 0.404 95 G N 2.210 111.066 108.800 0.094 0.000 3.993 95 G HA2 -0.044 3.916 3.960 0.000 0.000 0.294 95 G HA3 -0.044 3.916 3.960 0.000 0.000 0.294 95 G C 1.082 176.052 174.900 0.118 0.000 1.043 95 G CA 0.250 45.406 45.100 0.094 0.000 0.839 95 G HN 0.484 nan 8.290 nan 0.000 0.516 96 T N -3.686 110.959 114.554 0.152 0.000 3.035 96 T HA 0.303 4.653 4.350 0.000 0.000 0.259 96 T C 2.098 176.819 174.700 0.035 0.000 1.078 96 T CA 1.204 63.376 62.100 0.121 0.000 1.132 96 T CB 0.071 69.050 68.868 0.185 0.000 0.900 96 T HN 1.216 nan 8.240 nan 0.000 0.480 97 G N 0.671 109.490 108.800 0.033 0.000 2.179 97 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 97 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 97 G C 0.906 175.750 174.900 -0.093 0.000 0.977 97 G CA 0.715 45.808 45.100 -0.013 0.000 0.641 97 G HN 1.470 nan 8.290 nan 0.000 0.533 98 V N -4.034 115.754 119.914 -0.210 0.000 3.645 98 V HA 0.661 4.782 4.120 0.000 0.000 0.275 98 V C 0.813 176.532 176.094 -0.626 0.000 1.356 98 V CA 0.370 62.395 62.300 -0.458 0.000 1.051 98 V CB -0.157 31.269 31.823 -0.662 0.000 0.828 98 V HN 0.301 nan 8.190 nan 0.000 0.441 99 F N 2.124 122.110 119.950 0.060 0.000 2.438 99 F HA 0.565 5.092 4.527 0.000 0.000 0.315 99 F C 1.020 176.864 175.800 0.074 0.000 1.258 99 F CA -0.600 57.437 58.000 0.063 0.000 1.180 99 F CB 1.283 40.334 39.000 0.086 0.000 1.412 99 F HN 0.038 nan 8.300 nan 0.000 0.544 100 V N -2.830 117.166 119.914 0.135 0.000 3.621 100 V HA 0.211 4.331 4.120 0.000 0.000 0.285 100 V C 0.261 176.410 176.094 0.093 0.000 1.346 100 V CA -0.023 62.341 62.300 0.107 0.000 1.104 100 V CB -0.683 31.172 31.823 0.055 0.000 0.913 100 V HN 0.312 nan 8.190 nan 0.000 0.432 101 D N -0.608 119.854 120.400 0.102 0.000 2.449 101 D HA 0.335 4.975 4.640 0.000 0.000 0.250 101 D C 1.083 177.436 176.300 0.090 0.000 1.050 101 D CA -0.999 53.047 54.000 0.077 0.000 1.024 101 D CB 1.234 42.069 40.800 0.058 0.000 1.218 101 D HN -0.107 nan 8.370 nan 0.000 0.566 102 R N -0.461 120.078 120.500 0.065 0.000 2.091 102 R HA -0.113 4.227 4.340 0.000 0.000 0.238 102 R C 0.951 177.287 176.300 0.061 0.000 1.136 102 R CA 1.817 57.954 56.100 0.061 0.000 0.959 102 R CB -0.237 30.087 30.300 0.041 0.000 0.856 102 R HN 0.545 nan 8.270 nan 0.000 0.437 103 D N -0.742 119.692 120.400 0.056 0.000 2.144 103 D HA -0.093 4.548 4.640 0.000 0.000 0.200 103 D C 1.812 178.148 176.300 0.061 0.000 0.978 103 D CA 1.387 55.415 54.000 0.047 0.000 0.833 103 D CB -0.551 40.274 40.800 0.042 0.000 0.961 103 D HN 0.370 nan 8.370 nan 0.000 0.470 104 G N 0.721 109.595 108.800 0.123 0.000 2.404 104 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 104 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 104 G C 1.696 176.668 174.900 0.120 0.000 1.189 104 G CA 0.880 46.120 45.100 0.233 0.000 0.796 104 G HN 0.392 nan 8.290 nan 0.000 0.532 105 A N 0.810 123.734 122.820 0.174 0.000 2.015 105 A HA 0.224 4.544 4.320 0.000 0.000 0.219 105 A C 2.592 180.250 177.584 0.122 0.000 1.163 105 A CA 1.808 53.963 52.037 0.197 0.000 0.646 105 A CB -0.821 18.307 19.000 0.212 0.000 0.806 105 A HN 0.511 nan 8.150 nan 0.000 0.448 106 G N -0.171 108.667 108.800 0.064 0.000 2.498 106 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 106 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 106 G C 1.504 176.397 174.900 -0.012 0.000 1.119 106 G CA 0.908 46.034 45.100 0.044 0.000 0.766 106 G HN 0.605 nan 8.290 nan 0.000 0.552 107 K N -0.223 120.100 120.400 -0.129 0.000 2.147 107 K HA -0.092 4.228 4.320 0.000 0.000 0.205 107 K C 2.061 178.533 176.600 -0.212 0.000 1.049 107 K CA 0.959 57.103 56.287 -0.238 0.000 0.936 107 K CB -0.189 32.046 32.500 -0.443 0.000 0.722 107 K HN 0.349 nan 8.250 nan 0.000 0.446 108 H N 0.683 119.746 119.070 -0.011 0.000 2.423 108 H HA -0.027 4.529 4.556 0.000 0.000 0.297 108 H C 2.116 177.561 175.328 0.194 0.000 1.075 108 H CA 0.989 57.136 56.048 0.166 0.000 1.342 108 H CB -0.024 29.889 29.762 0.252 0.000 1.395 108 H HN 0.149 nan 8.280 nan 0.000 0.530 109 L N 0.263 121.611 121.223 0.208 0.000 2.109 109 L HA -0.152 4.188 4.340 0.000 0.000 0.207 109 L C 2.758 179.688 176.870 0.100 0.000 1.086 109 L CA 0.913 55.842 54.840 0.149 0.000 0.760 109 L CB -0.479 41.639 42.059 0.097 0.000 0.910 109 L HN 0.195 nan 8.230 nan 0.000 0.437 110 Q N 0.504 120.331 119.800 0.045 0.000 2.077 110 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 110 Q C 2.174 178.182 176.000 0.014 0.000 0.989 110 Q CA 2.024 57.832 55.803 0.007 0.000 0.853 110 Q CB -0.128 28.584 28.738 -0.042 0.000 0.907 110 Q HN 0.542 nan 8.270 nan 0.000 0.418 111 A N -0.957 121.871 122.820 0.013 0.000 2.209 111 A HA 0.157 4.477 4.320 0.000 0.000 0.212 111 A C 1.460 179.111 177.584 0.111 0.000 1.158 111 A CA 1.179 53.209 52.037 -0.011 0.000 0.742 111 A CB -0.319 18.584 19.000 -0.162 0.000 0.790 111 A HN 0.664 nan 8.150 nan 0.000 0.472 112 G N -2.618 106.284 108.800 0.170 0.000 2.211 112 G HA2 0.169 4.129 3.960 0.000 0.000 0.201 112 G HA3 0.169 4.129 3.960 0.000 0.000 0.201 112 G C 0.414 175.460 174.900 0.242 0.000 0.997 112 G CA 0.068 45.282 45.100 0.190 0.000 0.652 112 G HN 1.497 nan 8.290 nan 0.000 0.500 113 A N 0.318 123.334 122.820 0.328 0.000 2.425 113 A HA 0.670 4.990 4.320 0.000 0.000 0.249 113 A C 1.240 178.924 177.584 0.166 0.000 1.084 113 A CA 1.074 53.235 52.037 0.207 0.000 0.781 113 A CB 0.363 19.459 19.000 0.161 0.000 1.019 113 A HN 0.372 nan 8.150 nan 0.000 0.490 114 K N 0.350 120.851 120.400 0.168 0.000 2.186 114 K HA 0.050 4.370 4.320 0.000 0.000 0.202 114 K C 0.638 177.338 176.600 0.166 0.000 1.052 114 K CA 1.037 57.449 56.287 0.209 0.000 0.965 114 K CB 0.155 32.890 32.500 0.392 0.000 0.746 114 K HN 0.642 nan 8.250 nan 0.000 0.457 115 K N 0.451 120.958 120.400 0.180 0.000 2.532 115 K HA 0.345 4.665 4.320 0.000 0.000 0.265 115 K C -1.828 174.819 176.600 0.078 0.000 0.948 115 K CA -0.615 55.752 56.287 0.134 0.000 0.842 115 K CB 2.443 35.075 32.500 0.220 0.000 1.392 115 K HN -0.255 nan 8.250 nan 0.000 0.436 116 V N 3.704 123.661 119.914 0.072 0.000 2.588 116 V HA 0.468 4.588 4.120 0.000 0.000 0.304 116 V C -0.814 175.305 176.094 0.043 0.000 1.042 116 V CA -0.918 61.404 62.300 0.036 0.000 0.877 116 V CB 1.648 33.528 31.823 0.094 0.000 0.996 116 V HN 0.681 nan 8.190 nan 0.000 0.425 117 L N 5.994 127.212 121.223 -0.008 0.000 2.316 117 L HA 0.624 4.964 4.340 0.000 0.000 0.280 117 L C -0.707 176.167 176.870 0.007 0.000 1.006 117 L CA -0.435 54.407 54.840 0.003 0.000 0.836 117 L CB 1.032 43.062 42.059 -0.048 0.000 1.221 117 L HN 0.579 nan 8.230 nan 0.000 0.418 118 I N 3.798 124.405 120.570 0.061 0.000 2.416 118 I HA 0.080 4.250 4.170 0.000 0.000 0.288 118 I C 1.068 177.249 176.117 0.106 0.000 1.051 118 I CA -0.160 61.191 61.300 0.086 0.000 1.375 118 I CB 1.484 39.548 38.000 0.107 0.000 1.407 118 I HN 0.603 nan 8.210 nan 0.000 0.516 119 T N 3.407 118.034 114.554 0.121 0.000 3.820 119 T HA 0.652 5.002 4.350 0.000 0.000 0.224 119 T C 0.001 174.851 174.700 0.249 0.000 0.869 119 T CA -0.310 61.937 62.100 0.246 0.000 0.932 119 T CB -0.413 68.597 68.868 0.238 0.000 1.259 119 T HN 0.788 nan 8.240 nan 0.000 0.676 120 A N 1.321 124.261 122.820 0.199 0.000 2.415 120 A HA 0.709 5.029 4.320 0.000 0.000 0.294 120 A C -3.070 174.569 177.584 0.091 0.000 1.019 120 A CA -1.417 50.681 52.037 0.102 0.000 0.603 120 A CB 0.075 19.103 19.000 0.046 0.000 1.382 120 A HN 0.282 nan 8.150 nan 0.000 0.483 121 P HA 0.342 nan 4.420 nan 0.000 0.327 121 P C -0.865 176.456 177.300 0.035 0.000 1.342 121 P CA 0.112 63.234 63.100 0.035 0.000 0.761 121 P CB 0.290 31.998 31.700 0.014 0.000 1.675 122 K N -0.510 119.906 120.400 0.026 0.000 2.468 122 K HA 0.598 4.918 4.320 0.000 0.000 0.252 122 K C 0.222 176.832 176.600 0.016 0.000 0.932 122 K CA -0.196 56.101 56.287 0.017 0.000 0.794 122 K CB 1.436 33.947 32.500 0.018 0.000 1.241 122 K HN 0.825 nan 8.250 nan 0.000 0.428 123 G N 2.247 111.052 108.800 0.007 0.000 2.527 123 G HA2 -0.264 3.696 3.960 0.000 0.000 0.227 123 G HA3 -0.264 3.696 3.960 0.000 0.000 0.227 123 G C -0.876 174.025 174.900 0.000 0.000 1.291 123 G CA -0.111 44.992 45.100 0.006 0.000 0.904 123 G HN 0.593 nan 8.290 nan 0.000 0.577 124 D N 0.955 121.357 120.400 0.002 0.000 2.551 124 D HA 0.494 5.134 4.640 0.000 0.000 0.223 124 D C 0.336 176.636 176.300 -0.000 0.000 1.144 124 D CA 0.056 54.053 54.000 -0.004 0.000 1.025 124 D CB -0.624 40.175 40.800 -0.003 0.000 1.085 124 D HN 0.527 nan 8.370 nan 0.000 0.506 125 I N 3.288 123.854 120.570 -0.007 0.000 2.439 125 I HA 0.277 4.447 4.170 0.000 0.000 0.285 125 I C -2.083 174.008 176.117 -0.043 0.000 1.021 125 I CA -2.427 58.873 61.300 -0.000 0.000 1.091 125 I CB 2.078 40.091 38.000 0.021 0.000 1.242 125 I HN 0.069 nan 8.210 nan 0.000 0.439 126 P HA -0.004 nan 4.420 nan 0.000 0.260 126 P C -0.716 176.363 177.300 -0.369 0.000 1.172 126 P CA 0.448 63.426 63.100 -0.203 0.000 0.760 126 P CB 0.282 31.978 31.700 -0.006 0.000 0.773 127 T N 3.776 118.014 114.554 -0.528 0.000 2.797 127 T HA 0.515 4.865 4.350 0.000 0.000 0.279 127 T C -0.696 173.624 174.700 -0.633 0.000 0.991 127 T CA -0.167 61.695 62.100 -0.396 0.000 0.979 127 T CB 0.416 69.175 68.868 -0.182 0.000 0.943 127 T HN 0.123 nan 8.240 nan 0.000 0.444 128 Y N 0.605 120.929 120.300 0.039 0.000 2.512 128 Y HA 0.632 5.182 4.550 0.000 0.000 0.348 128 Y C -0.414 175.491 175.900 0.010 0.000 0.990 128 Y CA -1.217 56.900 58.100 0.027 0.000 1.033 128 Y CB 1.828 40.304 38.460 0.027 0.000 1.259 128 Y HN 0.306 nan 8.280 nan 0.000 0.461 129 V N 3.472 123.483 119.914 0.162 0.000 2.409 129 V HA 0.285 4.405 4.120 0.000 0.000 0.290 129 V C -0.590 175.545 176.094 0.067 0.000 1.017 129 V CA -1.055 61.295 62.300 0.082 0.000 0.841 129 V CB 1.620 33.471 31.823 0.046 0.000 1.003 129 V HN 0.599 nan 8.190 nan 0.000 0.426 130 V N 5.143 125.076 119.914 0.032 0.000 2.540 130 V HA 0.403 4.523 4.120 0.000 0.000 0.297 130 V C 1.476 177.581 176.094 0.019 0.000 1.024 130 V CA 1.850 64.158 62.300 0.013 0.000 1.105 130 V CB 0.327 32.137 31.823 -0.022 0.000 0.938 130 V HN 1.291 nan 8.190 nan 0.000 0.482 131 G N 3.532 112.347 108.800 0.025 0.000 2.213 131 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 131 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 131 G C 0.358 175.278 174.900 0.034 0.000 0.992 131 G CA 0.235 45.352 45.100 0.028 0.000 0.632 131 G HN 0.648 nan 8.290 nan 0.000 0.511 132 V N 0.329 120.267 119.914 0.039 0.000 2.996 132 V HA 0.261 4.381 4.120 0.000 0.000 0.235 132 V C 1.373 177.501 176.094 0.056 0.000 1.205 132 V CA 1.893 64.216 62.300 0.039 0.000 1.225 132 V CB 0.411 32.249 31.823 0.025 0.000 0.995 132 V HN 0.769 nan 8.190 nan 0.000 0.484 133 N N -0.163 118.593 118.700 0.092 0.000 2.193 133 N HA -0.015 4.725 4.740 0.000 0.000 0.236 133 N C 1.239 176.874 175.510 0.208 0.000 1.347 133 N CA 0.308 53.438 53.050 0.134 0.000 0.812 133 N CB 0.246 38.814 38.487 0.134 0.000 1.297 133 N HN 0.311 nan 8.380 nan 0.000 0.499 134 E N 1.867 122.150 120.200 0.139 0.000 2.204 134 E HA -0.236 4.114 4.350 0.000 0.000 0.195 134 E C 0.863 177.471 176.600 0.013 0.000 0.990 134 E CA 1.231 57.664 56.400 0.055 0.000 0.821 134 E CB -0.277 29.416 29.700 -0.012 0.000 0.750 134 E HN 0.601 nan 8.360 nan 0.000 0.477 135 E N 0.415 120.644 120.200 0.049 0.000 2.396 135 E HA -0.081 4.269 4.350 0.000 0.000 0.200 135 E C 1.742 178.371 176.600 0.050 0.000 1.023 135 E CA 0.816 57.241 56.400 0.040 0.000 0.857 135 E CB -0.231 29.492 29.700 0.038 0.000 0.775 135 E HN 0.532 nan 8.360 nan 0.000 0.525 136 G N 0.103 108.963 108.800 0.101 0.000 2.880 136 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 136 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 136 G C 0.164 175.133 174.900 0.116 0.000 1.157 136 G CA -0.384 44.805 45.100 0.148 0.000 0.779 136 G HN 0.188 nan 8.290 nan 0.000 0.539 137 Y N 3.036 123.170 120.300 -0.276 0.000 2.497 137 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 137 Y C 0.442 176.238 175.900 -0.173 0.000 1.199 137 Y CA -0.245 57.549 58.100 -0.510 0.000 1.425 137 Y CB 0.811 38.795 38.460 -0.794 0.000 1.291 137 Y HN 0.040 nan 8.280 nan 0.000 0.562 138 T N 1.558 115.509 114.554 -1.004 0.000 2.909 138 T HA 0.167 4.517 4.350 0.000 0.000 0.299 138 T C 0.258 174.370 174.700 -0.980 0.000 1.073 138 T CA -0.669 60.984 62.100 -0.745 0.000 0.999 138 T CB 1.147 69.818 68.868 -0.329 0.000 1.098 138 T HN 0.820 nan 8.240 nan 0.000 0.477 139 H N 2.125 120.800 119.070 -0.659 0.000 2.518 139 H HA 0.122 4.678 4.556 0.000 0.000 0.292 139 H C 2.085 177.190 175.328 -0.371 0.000 1.068 139 H CA 1.938 57.694 56.048 -0.487 0.000 1.275 139 H CB -0.388 29.143 29.762 -0.385 0.000 1.375 139 H HN 0.803 nan 8.280 nan 0.000 0.563 140 A N -0.106 122.492 122.820 -0.370 0.000 2.121 140 A HA -0.077 4.243 4.320 0.000 0.000 0.218 140 A C 0.694 178.125 177.584 -0.255 0.000 1.154 140 A CA 0.773 52.632 52.037 -0.296 0.000 0.679 140 A CB -0.080 18.816 19.000 -0.173 0.000 0.795 140 A HN 0.384 nan 8.150 nan 0.000 0.458 141 D N 0.884 121.140 120.400 -0.240 0.000 2.363 141 D HA 0.130 4.771 4.640 0.000 0.000 0.263 141 D C 1.447 177.712 176.300 -0.060 0.000 1.258 141 D CA 0.990 54.945 54.000 -0.074 0.000 0.907 141 D CB 1.114 41.962 40.800 0.080 0.000 1.107 141 D HN 0.462 nan 8.370 nan 0.000 0.495 142 T N -0.023 114.501 114.554 -0.049 0.000 3.014 142 T HA 0.072 4.422 4.350 0.000 0.000 0.263 142 T C 1.067 175.793 174.700 0.044 0.000 1.078 142 T CA 0.394 62.476 62.100 -0.031 0.000 1.135 142 T CB 0.351 69.204 68.868 -0.024 0.000 0.895 142 T HN 0.305 nan 8.240 nan 0.000 0.480 143 I N 2.166 122.778 120.570 0.070 0.000 2.512 143 I HA 0.538 4.708 4.170 0.000 0.000 0.287 143 I C -0.749 175.445 176.117 0.127 0.000 1.069 143 I CA -1.446 59.912 61.300 0.097 0.000 1.056 143 I CB 2.215 40.266 38.000 0.086 0.000 1.229 143 I HN 0.264 nan 8.210 nan 0.000 0.429 144 I N 1.846 122.506 120.570 0.150 0.000 3.002 144 I HA 0.784 4.954 4.170 0.000 0.000 0.310 144 I C -0.684 175.514 176.117 0.137 0.000 1.087 144 I CA -0.620 60.797 61.300 0.195 0.000 1.017 144 I CB 2.366 40.569 38.000 0.338 0.000 1.226 144 I HN 0.482 nan 8.210 nan 0.000 0.443 145 S N 1.754 117.526 115.700 0.120 0.000 2.521 145 S HA 0.383 4.853 4.470 0.000 0.000 0.295 145 S C -0.202 174.464 174.600 0.110 0.000 1.098 145 S CA -0.621 57.636 58.200 0.094 0.000 0.999 145 S CB 1.357 64.590 63.200 0.055 0.000 1.034 145 S HN 0.789 nan 8.310 nan 0.000 0.483 146 N N 3.272 122.046 118.700 0.123 0.000 2.313 146 N HA 0.441 5.181 4.740 0.000 0.000 0.207 146 N C 0.495 176.124 175.510 0.199 0.000 1.141 146 N CA 0.774 53.891 53.050 0.112 0.000 0.830 146 N CB -0.164 38.317 38.487 -0.009 0.000 1.008 146 N HN 1.042 nan 8.380 nan 0.000 0.481 147 A N -0.827 122.093 122.820 0.168 0.000 6.507 147 A HA -0.167 4.153 4.320 0.000 0.000 0.242 147 A C 0.405 178.124 177.584 0.225 0.000 2.201 147 A CA 0.555 52.684 52.037 0.152 0.000 0.699 147 A CB -2.008 17.057 19.000 0.109 0.000 0.971 147 A HN 0.780 nan 8.150 nan 0.000 0.369 148 S N -1.355 114.413 115.700 0.113 0.000 2.713 148 S HA 0.490 4.960 4.470 0.000 0.000 0.283 148 S C 1.544 176.166 174.600 0.037 0.000 1.161 148 S CA 0.178 58.373 58.200 -0.008 0.000 0.999 148 S CB 0.844 64.032 63.200 -0.019 0.000 1.039 148 S HN 2.368 nan 8.310 nan 0.000 0.548 149 C N -0.124 119.105 119.300 -0.117 0.000 2.429 149 C HA -0.012 4.448 4.460 0.000 0.000 0.277 149 C C 2.553 177.631 174.990 0.147 0.000 1.262 149 C CA 1.165 60.267 59.018 0.140 0.000 1.733 149 C CB -2.299 25.574 27.740 0.221 0.000 2.010 149 C HN 0.899 nan 8.230 nan 0.000 0.483 150 T N 1.327 115.964 114.554 0.137 0.000 2.788 150 T HA -0.121 4.229 4.350 0.000 0.000 0.268 150 T C 1.840 176.446 174.700 -0.156 0.000 1.044 150 T CA 2.319 64.371 62.100 -0.080 0.000 1.139 150 T CB -0.638 68.290 68.868 0.099 0.000 0.867 150 T HN 0.711 nan 8.240 nan 0.000 0.454 151 T N 1.949 116.474 114.554 -0.048 0.000 2.867 151 T HA -0.054 4.296 4.350 0.000 0.000 0.268 151 T C 1.904 176.569 174.700 -0.058 0.000 1.057 151 T CA 1.061 63.128 62.100 -0.055 0.000 1.136 151 T CB -0.360 68.504 68.868 -0.006 0.000 0.874 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 N N -0.014 118.689 118.700 0.004 0.000 2.396 152 N HA -0.015 4.725 4.740 0.000 0.000 0.180 152 N C 1.916 177.395 175.510 -0.052 0.000 1.028 152 N CA 0.524 53.588 53.050 0.024 0.000 0.893 152 N CB -0.222 38.352 38.487 0.146 0.000 0.967 152 N HN 0.400 nan 8.380 nan 0.000 0.440 153 C N -0.613 118.569 119.300 -0.196 0.000 2.492 153 C HA 0.216 4.676 4.460 0.000 0.000 0.279 153 C C 2.277 177.188 174.990 -0.132 0.000 1.335 153 C CA 0.055 58.923 59.018 -0.251 0.000 1.734 153 C CB -0.979 26.250 27.740 -0.850 0.000 2.027 153 C HN 0.387 nan 8.230 nan 0.000 0.496 154 L N 1.994 123.060 121.223 -0.261 0.000 2.034 154 L HA 0.234 4.574 4.340 0.000 0.000 0.203 154 L C 2.812 179.326 176.870 -0.595 0.000 1.074 154 L CA 2.372 56.918 54.840 -0.490 0.000 0.748 154 L CB -1.171 40.681 42.059 -0.346 0.000 0.905 154 L HN 0.350 nan 8.230 nan 0.000 0.439 155 A N 0.194 122.832 122.820 -0.302 0.000 1.896 155 A HA -0.224 4.096 4.320 0.000 0.000 0.220 155 A C 0.059 177.539 177.584 -0.174 0.000 1.206 155 A CA 2.522 54.434 52.037 -0.208 0.000 0.647 155 A CB -2.240 16.698 19.000 -0.103 0.000 0.828 155 A HN 0.412 nan 8.150 nan 0.000 0.455 156 P HA -0.187 nan 4.420 nan 0.000 0.214 156 P C 1.453 178.781 177.300 0.046 0.000 1.163 156 P CA 1.750 64.846 63.100 -0.008 0.000 0.889 156 P CB -0.257 31.465 31.700 0.037 0.000 0.790 157 F N -2.602 117.318 119.950 -0.050 0.000 2.615 157 F HA 0.107 4.634 4.527 0.000 0.000 0.297 157 F C 1.585 177.470 175.800 0.143 0.000 1.124 157 F CA 0.309 58.301 58.000 -0.013 0.000 1.451 157 F CB -1.500 37.242 39.000 -0.431 0.000 1.103 157 F HN -0.308 nan 8.300 nan 0.000 0.569 158 V N 1.261 120.947 119.914 -0.381 0.000 2.548 158 V HA -0.219 3.901 4.120 0.000 0.000 0.249 158 V C 2.673 178.763 176.094 -0.006 0.000 1.055 158 V CA 2.037 64.213 62.300 -0.207 0.000 1.065 158 V CB -0.589 31.048 31.823 -0.310 0.000 0.681 158 V HN 0.441 nan 8.190 nan 0.000 0.462 159 K N -0.040 120.357 120.400 -0.005 0.000 2.057 159 K HA -0.150 4.170 4.320 0.000 0.000 0.207 159 K C 2.018 178.666 176.600 0.081 0.000 1.049 159 K CA 1.587 57.892 56.287 0.030 0.000 0.931 159 K CB -0.106 32.408 32.500 0.024 0.000 0.714 159 K HN 0.333 nan 8.250 nan 0.000 0.440 160 V N 1.680 121.693 119.914 0.165 0.000 2.358 160 V HA -0.238 3.883 4.120 0.000 0.000 0.246 160 V C 2.312 178.507 176.094 0.169 0.000 1.047 160 V CA 1.499 63.915 62.300 0.194 0.000 1.035 160 V CB -0.348 31.704 31.823 0.382 0.000 0.658 160 V HN 0.316 nan 8.190 nan 0.000 0.452 161 L N -0.020 121.373 121.223 0.283 0.000 2.046 161 L HA -0.205 4.135 4.340 0.000 0.000 0.208 161 L C 2.404 179.396 176.870 0.204 0.000 1.077 161 L CA 2.033 57.062 54.840 0.314 0.000 0.747 161 L CB -0.616 41.644 42.059 0.335 0.000 0.896 161 L HN 0.382 nan 8.230 nan 0.000 0.432 162 D N -0.498 119.970 120.400 0.113 0.000 2.117 162 D HA -0.248 4.392 4.640 0.000 0.000 0.198 162 D C 2.221 178.528 176.300 0.012 0.000 0.982 162 D CA 1.295 55.331 54.000 0.060 0.000 0.828 162 D CB 0.087 40.907 40.800 0.032 0.000 0.967 162 D HN 0.350 nan 8.370 nan 0.000 0.464 163 Q N -0.193 119.599 119.800 -0.013 0.000 2.046 163 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 163 Q C 1.835 177.741 176.000 -0.157 0.000 0.975 163 Q CA 1.213 56.978 55.803 -0.062 0.000 0.836 163 Q CB -0.013 28.695 28.738 -0.049 0.000 0.896 163 Q HN -0.036 nan 8.270 nan 0.000 0.428 164 K N -0.708 119.523 120.400 -0.282 0.000 2.167 164 K HA 0.010 4.330 4.320 0.000 0.000 0.203 164 K C 0.997 177.035 176.600 -0.937 0.000 1.052 164 K CA 1.273 57.147 56.287 -0.689 0.000 0.956 164 K CB 0.207 32.082 32.500 -1.041 0.000 0.735 164 K HN 0.303 nan 8.250 nan 0.000 0.451 165 F N -1.582 118.343 119.950 -0.043 0.000 2.834 165 F HA 0.359 4.886 4.527 0.000 0.000 0.332 165 F C 0.459 176.248 175.800 -0.019 0.000 1.056 165 F CA -0.089 57.888 58.000 -0.038 0.000 1.178 165 F CB 0.666 39.634 39.000 -0.053 0.000 1.037 165 F HN -0.054 nan 8.300 nan 0.000 0.580 166 G N 2.608 111.483 108.800 0.125 0.000 3.445 166 G HA2 -0.233 3.728 3.960 0.000 0.000 0.634 166 G HA3 -0.233 3.728 3.960 0.000 0.000 0.634 166 G C -0.611 174.342 174.900 0.089 0.000 0.909 166 G CA -0.752 44.394 45.100 0.077 0.000 0.740 166 G HN 0.232 nan 8.290 nan 0.000 0.441 167 I N 3.368 123.979 120.570 0.068 0.000 2.337 167 I HA 0.230 4.400 4.170 0.000 0.000 0.291 167 I C 1.748 177.885 176.117 0.034 0.000 1.046 167 I CA -0.707 60.626 61.300 0.054 0.000 1.324 167 I CB 0.948 38.975 38.000 0.045 0.000 1.409 167 I HN 0.508 nan 8.210 nan 0.000 0.494 168 I N 6.070 126.658 120.570 0.030 0.000 2.277 168 I HA -0.077 4.093 4.170 0.000 0.000 0.243 168 I C 0.898 177.023 176.117 0.013 0.000 1.094 168 I CA 1.064 62.376 61.300 0.020 0.000 1.393 168 I CB -0.103 37.908 38.000 0.019 0.000 1.078 168 I HN 0.610 nan 8.210 nan 0.000 0.417 169 K N 0.183 120.591 120.400 0.013 0.000 2.711 169 K HA 0.618 4.938 4.320 0.000 0.000 0.294 169 K C -1.076 175.529 176.600 0.009 0.000 1.037 169 K CA -0.691 55.600 56.287 0.008 0.000 0.858 169 K CB 1.575 34.078 32.500 0.005 0.000 1.521 169 K HN 0.023 nan 8.250 nan 0.000 0.386 170 G N -0.230 108.573 108.800 0.005 0.000 2.506 170 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 170 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 170 G C -1.806 173.095 174.900 0.002 0.000 1.425 170 G CA -0.204 44.901 45.100 0.007 0.000 0.788 170 G HN 0.657 nan 8.290 nan 0.000 0.490 171 T N -0.411 114.147 114.554 0.005 0.000 2.906 171 T HA 0.735 5.085 4.350 0.000 0.000 0.295 171 T C -0.791 173.913 174.700 0.007 0.000 1.075 171 T CA -0.572 61.529 62.100 0.002 0.000 1.005 171 T CB 1.603 70.473 68.868 0.003 0.000 1.136 171 T HN 0.833 nan 8.240 nan 0.000 0.498 172 M N 2.306 121.908 119.600 0.004 0.000 2.531 172 M HA 0.566 5.046 4.480 0.000 0.000 0.286 172 M C -1.785 174.521 176.300 0.012 0.000 1.232 172 M CA -0.336 54.970 55.300 0.010 0.000 0.877 172 M CB 2.238 34.840 32.600 0.003 0.000 1.726 172 M HN 0.694 nan 8.290 nan 0.000 0.463 173 T N 1.775 116.339 114.554 0.017 0.000 2.928 173 T HA 0.404 4.754 4.350 0.000 0.000 0.296 173 T C -1.086 173.635 174.700 0.036 0.000 1.000 173 T CA -0.353 61.760 62.100 0.021 0.000 0.989 173 T CB 1.663 70.537 68.868 0.009 0.000 1.005 173 T HN 0.682 nan 8.240 nan 0.000 0.442 174 T N 2.228 116.821 114.554 0.066 0.000 2.786 174 T HA 0.447 4.797 4.350 0.000 0.000 0.283 174 T C -0.251 174.516 174.700 0.111 0.000 0.992 174 T CA -0.390 61.781 62.100 0.117 0.000 0.954 174 T CB 0.513 69.518 68.868 0.228 0.000 0.934 174 T HN 0.482 nan 8.240 nan 0.000 0.440 175 T N 6.187 120.775 114.554 0.058 0.000 2.863 175 T HA 0.212 4.562 4.350 0.000 0.000 0.299 175 T C -0.364 174.360 174.700 0.040 0.000 0.973 175 T CA -0.301 61.822 62.100 0.038 0.000 0.994 175 T CB -0.427 68.431 68.868 -0.017 0.000 0.961 175 T HN 0.541 nan 8.240 nan 0.000 0.552 176 H N 2.020 121.082 119.070 -0.013 0.000 2.457 176 H HA 0.408 4.964 4.556 0.000 0.000 0.335 176 H C 0.069 175.362 175.328 -0.058 0.000 1.115 176 H CA -0.432 55.590 56.048 -0.044 0.000 1.219 176 H CB 1.384 31.148 29.762 0.003 0.000 1.471 176 H HN 0.424 nan 8.280 nan 0.000 0.491 177 S N 3.425 119.031 115.700 -0.156 0.000 2.579 177 S HA 0.045 4.515 4.470 0.000 0.000 0.275 177 S C -0.388 174.272 174.600 0.100 0.000 1.345 177 S CA -0.411 57.709 58.200 -0.135 0.000 1.031 177 S CB 0.011 63.029 63.200 -0.303 0.000 0.892 177 S HN 0.483 nan 8.310 nan 0.000 0.529 178 Y N 0.436 120.800 120.300 0.107 0.000 2.385 178 Y HA 0.537 5.087 4.550 0.000 0.000 0.346 178 Y C 0.696 176.652 175.900 0.093 0.000 1.270 178 Y CA -0.984 57.170 58.100 0.090 0.000 1.472 178 Y CB -0.481 38.006 38.460 0.044 0.000 1.354 178 Y HN 0.587 nan 8.280 nan 0.000 0.611 179 T N -2.738 112.007 114.554 0.318 0.000 2.883 179 T HA 0.494 4.844 4.350 0.000 0.000 0.296 179 T C 0.977 175.778 174.700 0.168 0.000 1.117 179 T CA -0.565 61.663 62.100 0.213 0.000 1.006 179 T CB 1.293 70.234 68.868 0.121 0.000 1.191 179 T HN 0.963 nan 8.240 nan 0.000 0.508 180 G N -0.098 108.778 108.800 0.127 0.000 2.537 180 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 180 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 180 G C 0.908 175.852 174.900 0.074 0.000 1.111 180 G CA 1.075 46.228 45.100 0.088 0.000 0.748 180 G HN 0.902 nan 8.290 nan 0.000 0.564 181 D N -0.721 119.729 120.400 0.083 0.000 2.317 181 D HA 0.031 4.671 4.640 0.000 0.000 0.211 181 D C 1.601 178.000 176.300 0.164 0.000 0.966 181 D CA 0.270 54.337 54.000 0.111 0.000 0.876 181 D CB 0.123 40.988 40.800 0.108 0.000 0.927 181 D HN 0.383 nan 8.370 nan 0.000 0.519 182 Q N -0.025 119.829 119.800 0.090 0.000 2.249 182 Q HA 0.350 4.691 4.340 0.000 0.000 0.226 182 Q C -0.212 175.809 176.000 0.035 0.000 0.983 182 Q CA -0.645 55.180 55.803 0.037 0.000 0.930 182 Q CB 0.949 29.687 28.738 -0.000 0.000 1.193 182 Q HN -0.003 nan 8.270 nan 0.000 0.508 183 R N 1.158 121.661 120.500 0.006 0.000 2.474 183 R HA 0.152 4.492 4.340 0.000 0.000 0.295 183 R C 0.688 176.949 176.300 -0.064 0.000 0.980 183 R CA -0.506 55.592 56.100 -0.005 0.000 0.934 183 R CB 0.696 31.010 30.300 0.022 0.000 1.101 183 R HN 0.570 nan 8.270 nan 0.000 0.469 184 L N 2.113 123.293 121.223 -0.071 0.000 2.017 184 L HA 0.019 4.359 4.340 0.000 0.000 0.208 184 L C 0.316 177.139 176.870 -0.078 0.000 1.073 184 L CA 2.014 56.793 54.840 -0.102 0.000 0.745 184 L CB -0.046 41.969 42.059 -0.074 0.000 0.894 184 L HN 0.456 nan 8.230 nan 0.000 0.432 185 L N -0.656 120.539 121.223 -0.047 0.000 2.354 185 L HA 0.320 4.660 4.340 0.000 0.000 0.264 185 L C -0.729 176.127 176.870 -0.022 0.000 1.008 185 L CA -1.326 53.494 54.840 -0.034 0.000 0.819 185 L CB 1.515 43.559 42.059 -0.025 0.000 1.339 185 L HN -0.175 nan 8.230 nan 0.000 0.420 186 D N 2.319 122.708 120.400 -0.019 0.000 2.662 186 D HA 0.289 4.929 4.640 0.000 0.000 0.237 186 D C -0.125 176.175 176.300 -0.001 0.000 1.154 186 D CA 0.864 54.857 54.000 -0.011 0.000 0.861 186 D CB 0.540 41.334 40.800 -0.010 0.000 1.146 186 D HN 0.651 nan 8.370 nan 0.000 0.518 187 A N 1.954 124.781 122.820 0.011 0.000 2.581 187 A HA 0.619 4.939 4.320 0.000 0.000 0.290 187 A C 0.186 177.796 177.584 0.043 0.000 1.119 187 A CA -0.779 51.270 52.037 0.020 0.000 0.670 187 A CB 0.898 19.908 19.000 0.017 0.000 1.280 187 A HN 0.346 nan 8.150 nan 0.000 0.425 191 R N 1.373 121.946 120.500 0.122 0.000 2.115 191 R HA -0.042 4.298 4.340 0.000 0.000 0.230 191 R C 0.080 176.496 176.300 0.194 0.000 1.111 191 R CA 1.256 57.426 56.100 0.117 0.000 0.976 191 R CB 0.120 30.435 30.300 0.025 0.000 0.870 191 R HN 0.204 nan 8.270 nan 0.000 0.445 192 D N 1.271 121.912 120.400 0.402 0.000 2.411 192 D HA 0.079 4.719 4.640 0.000 0.000 0.225 192 D C 1.038 177.331 176.300 -0.012 0.000 1.156 192 D CA -0.239 53.821 54.000 0.101 0.000 0.874 192 D CB 1.021 41.804 40.800 -0.029 0.000 1.034 192 D HN 0.174 nan 8.370 nan 0.000 0.502 193 L N 3.385 124.611 121.223 0.005 0.000 2.263 193 L HA -0.172 4.168 4.340 0.000 0.000 0.216 193 L C 2.400 179.238 176.870 -0.053 0.000 1.111 193 L CA 0.907 55.740 54.840 -0.012 0.000 0.773 193 L CB -0.105 41.953 42.059 -0.002 0.000 0.906 193 L HN 0.315 nan 8.230 nan 0.000 0.439 194 R N -0.294 120.157 120.500 -0.082 0.000 2.080 194 R HA 0.008 4.348 4.340 0.000 0.000 0.222 194 R C 2.134 178.345 176.300 -0.148 0.000 1.107 194 R CA 0.453 56.499 56.100 -0.089 0.000 0.980 194 R CB -0.186 30.073 30.300 -0.069 0.000 0.879 194 R HN 0.304 nan 8.270 nan 0.000 0.439 195 R N 0.793 121.127 120.500 -0.278 0.000 2.328 195 R HA 0.029 4.369 4.340 0.000 0.000 0.207 195 R C 1.759 177.827 176.300 -0.387 0.000 1.056 195 R CA 0.725 56.572 56.100 -0.420 0.000 1.016 195 R CB -0.038 29.782 30.300 -0.800 0.000 0.872 195 R HN 0.176 nan 8.270 nan 0.000 0.471 196 A N 0.958 123.637 122.820 -0.236 0.000 2.169 196 A HA 0.014 4.334 4.320 0.000 0.000 0.212 196 A C 0.556 178.116 177.584 -0.041 0.000 1.153 196 A CA 0.338 52.343 52.037 -0.054 0.000 0.756 196 A CB 0.154 19.162 19.000 0.015 0.000 0.813 196 A HN -0.001 nan 8.150 nan 0.000 0.471 197 R N 0.162 120.624 120.500 -0.064 0.000 2.357 197 R HA 0.481 4.822 4.340 0.000 0.000 0.296 197 R C 0.218 176.489 176.300 -0.048 0.000 1.052 197 R CA 0.039 56.113 56.100 -0.044 0.000 0.988 197 R CB 0.036 30.313 30.300 -0.039 0.000 1.025 197 R HN 0.220 nan 8.270 nan 0.000 0.469 198 A N 2.291 125.086 122.820 -0.042 0.000 2.567 198 A HA 0.031 4.351 4.320 0.000 0.000 0.263 198 A C 1.435 178.979 177.584 -0.066 0.000 1.030 198 A CA 0.904 52.908 52.037 -0.055 0.000 0.833 198 A CB -0.277 18.698 19.000 -0.042 0.000 0.924 198 A HN 0.864 nan 8.150 nan 0.000 0.518 199 A N 2.175 124.929 122.820 -0.109 0.000 2.015 199 A HA -0.064 4.256 4.320 0.000 0.000 0.219 199 A C 1.821 179.349 177.584 -0.093 0.000 1.163 199 A CA 1.796 53.765 52.037 -0.115 0.000 0.646 199 A CB -0.512 18.368 19.000 -0.200 0.000 0.806 199 A HN 0.967 nan 8.150 nan 0.000 0.448 200 C N -0.873 118.341 119.300 -0.144 0.000 2.697 200 C HA 0.346 4.806 4.460 0.000 0.000 0.267 200 C C 1.878 176.878 174.990 0.018 0.000 1.278 200 C CA -0.009 58.989 59.018 -0.032 0.000 1.708 200 C CB -1.299 26.397 27.740 -0.074 0.000 1.860 200 C HN 0.585 nan 8.230 nan 0.000 0.589 201 L N 0.122 121.343 121.223 -0.004 0.000 2.638 201 L HA 0.232 4.572 4.340 0.000 0.000 0.232 201 L C -0.103 176.776 176.870 0.014 0.000 1.099 201 L CA 0.539 55.383 54.840 0.006 0.000 0.883 201 L CB -0.299 41.755 42.059 -0.008 0.000 1.136 201 L HN 0.321 nan 8.230 nan 0.000 0.492 202 N N -0.542 118.170 118.700 0.019 0.000 2.405 202 N HA 0.509 5.249 4.740 0.000 0.000 0.285 202 N C -1.027 174.503 175.510 0.034 0.000 1.262 202 N CA -0.597 52.464 53.050 0.019 0.000 0.773 202 N CB 2.453 40.942 38.487 0.004 0.000 1.490 202 N HN -0.089 nan 8.380 nan 0.000 0.486 203 I N 1.574 122.160 120.570 0.026 0.000 2.304 203 I HA 0.254 4.424 4.170 0.000 0.000 0.291 203 I C -0.787 175.340 176.117 0.017 0.000 1.018 203 I CA -0.648 60.670 61.300 0.030 0.000 1.260 203 I CB 0.828 38.843 38.000 0.024 0.000 1.390 203 I HN 0.135 nan 8.210 nan 0.000 0.475 204 V N 9.172 129.097 119.914 0.019 0.000 2.311 204 V HA 0.301 4.421 4.120 0.000 0.000 0.275 204 V C -2.249 173.841 176.094 -0.007 0.000 1.022 204 V CA -1.778 60.521 62.300 -0.002 0.000 0.830 204 V CB 1.063 32.878 31.823 -0.014 0.000 1.012 204 V HN 0.545 nan 8.190 nan 0.000 0.452 205 P HA 0.426 nan 4.420 nan 0.000 0.275 205 P C -0.239 177.045 177.300 -0.027 0.000 1.228 205 P CA 0.167 63.260 63.100 -0.011 0.000 0.786 205 P CB 0.995 32.689 31.700 -0.009 0.000 0.927 206 T N 0.077 114.616 114.554 -0.026 0.000 2.840 206 T HA 0.453 4.803 4.350 0.000 0.000 0.317 206 T C -0.688 173.994 174.700 -0.030 0.000 1.401 206 T CA -0.538 61.539 62.100 -0.039 0.000 1.028 206 T CB 0.451 69.282 68.868 -0.061 0.000 1.317 206 T HN 0.346 nan 8.240 nan 0.000 0.495 207 S N 1.419 117.103 115.700 -0.027 0.000 2.600 207 S HA 0.631 5.101 4.470 0.000 0.000 0.265 207 S C 0.085 174.669 174.600 -0.026 0.000 1.325 207 S CA -0.295 57.893 58.200 -0.020 0.000 1.002 207 S CB 1.212 64.403 63.200 -0.014 0.000 0.921 207 S HN 0.983 nan 8.310 nan 0.000 0.554 208 T N -0.656 113.886 114.554 -0.019 0.000 2.993 208 T HA 0.583 4.934 4.350 0.000 0.000 0.312 208 T C 0.663 175.353 174.700 -0.016 0.000 1.115 208 T CA -0.175 61.913 62.100 -0.020 0.000 1.027 208 T CB 1.043 69.904 68.868 -0.012 0.000 1.116 208 T HN 0.865 nan 8.240 nan 0.000 0.464 209 G N 1.562 110.352 108.800 -0.017 0.000 2.986 209 G HA2 0.378 4.338 3.960 0.000 0.000 0.213 209 G HA3 0.378 4.338 3.960 0.000 0.000 0.213 209 G C 1.626 176.514 174.900 -0.020 0.000 1.156 209 G CA 0.630 45.721 45.100 -0.017 0.000 0.763 209 G HN 1.074 nan 8.290 nan 0.000 0.547 210 A N 1.343 124.151 122.820 -0.019 0.000 2.009 210 A HA 0.024 4.344 4.320 0.000 0.000 0.222 210 A C 2.715 180.275 177.584 -0.040 0.000 1.175 210 A CA 2.454 54.475 52.037 -0.028 0.000 0.651 210 A CB -0.592 18.393 19.000 -0.024 0.000 0.815 210 A HN 0.746 nan 8.150 nan 0.000 0.459 211 A N 0.541 123.341 122.820 -0.033 0.000 1.898 211 A HA -0.129 4.191 4.320 0.000 0.000 0.216 211 A C 2.092 179.655 177.584 -0.036 0.000 1.181 211 A CA 1.821 53.835 52.037 -0.038 0.000 0.620 211 A CB -0.428 18.555 19.000 -0.027 0.000 0.819 211 A HN 0.750 nan 8.150 nan 0.000 0.442 212 K N -0.581 119.801 120.400 -0.029 0.000 2.167 212 K HA 0.250 4.570 4.320 0.000 0.000 0.203 212 K C 1.961 178.543 176.600 -0.031 0.000 1.052 212 K CA 1.072 57.343 56.287 -0.027 0.000 0.956 212 K CB -0.388 32.099 32.500 -0.021 0.000 0.735 212 K HN 0.212 nan 8.250 nan 0.000 0.451 213 A N 1.791 124.592 122.820 -0.032 0.000 1.933 213 A HA -0.056 4.264 4.320 0.000 0.000 0.218 213 A C 2.368 179.926 177.584 -0.042 0.000 1.175 213 A CA 1.344 53.361 52.037 -0.033 0.000 0.628 213 A CB -0.722 18.263 19.000 -0.025 0.000 0.814 213 A HN 0.135 nan 8.150 nan 0.000 0.444 214 V N -0.125 119.758 119.914 -0.051 0.000 2.392 214 V HA -0.285 3.835 4.120 0.000 0.000 0.249 214 V C 2.987 179.050 176.094 -0.051 0.000 1.059 214 V CA 1.943 64.204 62.300 -0.064 0.000 1.051 214 V CB -1.103 30.666 31.823 -0.088 0.000 0.658 214 V HN 0.616 nan 8.190 nan 0.000 0.455 215 A N -0.783 122.011 122.820 -0.043 0.000 2.067 215 A HA -0.075 4.245 4.320 0.000 0.000 0.219 215 A C 2.188 179.752 177.584 -0.034 0.000 1.158 215 A CA 1.283 53.299 52.037 -0.034 0.000 0.661 215 A CB -0.400 18.583 19.000 -0.028 0.000 0.801 215 A HN 0.522 nan 8.150 nan 0.000 0.452 216 L N -0.294 120.905 121.223 -0.041 0.000 2.093 216 L HA -0.121 4.219 4.340 0.000 0.000 0.208 216 L C 2.433 179.271 176.870 -0.053 0.000 1.085 216 L CA 1.548 56.358 54.840 -0.050 0.000 0.755 216 L CB -0.254 41.767 42.059 -0.063 0.000 0.904 216 L HN 0.453 nan 8.230 nan 0.000 0.435 217 V N -3.887 116.000 119.914 -0.045 0.000 3.506 217 V HA 0.131 4.251 4.120 0.000 0.000 0.263 217 V C 0.868 176.955 176.094 -0.011 0.000 1.203 217 V CA 0.208 62.492 62.300 -0.026 0.000 1.133 217 V CB 0.071 31.885 31.823 -0.015 0.000 0.802 217 V HN 0.201 nan 8.190 nan 0.000 0.459 218 L N 0.839 122.049 121.223 -0.021 0.000 2.480 218 L HA 0.429 4.769 4.340 0.000 0.000 0.253 218 L C -1.940 174.920 176.870 -0.017 0.000 1.324 218 L CA -1.353 53.477 54.840 -0.017 0.000 0.916 218 L CB 1.904 43.947 42.059 -0.027 0.000 1.160 218 L HN 0.017 nan 8.230 nan 0.000 0.503 219 P HA -0.195 nan 4.420 nan 0.000 0.217 219 P C 1.218 178.512 177.300 -0.010 0.000 1.148 219 P CA 1.271 64.364 63.100 -0.012 0.000 0.834 219 P CB 0.242 31.938 31.700 -0.007 0.000 0.783 220 N N -1.251 117.444 118.700 -0.007 0.000 2.453 220 N HA -0.085 4.655 4.740 0.000 0.000 0.183 220 N C 1.130 176.636 175.510 -0.007 0.000 1.041 220 N CA 0.724 53.771 53.050 -0.005 0.000 0.900 220 N CB -0.492 37.993 38.487 -0.002 0.000 0.961 220 N HN -0.022 nan 8.380 nan 0.000 0.443 221 L N 0.319 121.535 121.223 -0.012 0.000 2.592 221 L HA 0.172 4.512 4.340 0.000 0.000 0.227 221 L C 0.575 177.435 176.870 -0.016 0.000 1.127 221 L CA 0.209 55.040 54.840 -0.016 0.000 0.884 221 L CB -1.088 40.955 42.059 -0.026 0.000 1.065 221 L HN 0.177 nan 8.230 nan 0.000 0.457 222 K N 0.538 120.929 120.400 -0.015 0.000 2.511 222 K HA 0.074 4.395 4.320 0.000 0.000 0.280 222 K C 1.270 177.864 176.600 -0.011 0.000 1.008 222 K CA 0.959 57.237 56.287 -0.014 0.000 1.050 222 K CB 0.288 32.781 32.500 -0.012 0.000 0.889 222 K HN 0.327 nan 8.250 nan 0.000 0.484 223 G N 3.430 112.223 108.800 -0.012 0.000 2.186 223 G HA2 -0.335 3.625 3.960 0.000 0.000 0.266 223 G HA3 -0.335 3.625 3.960 0.000 0.000 0.266 223 G C 0.579 175.474 174.900 -0.008 0.000 0.982 223 G CA 1.073 46.167 45.100 -0.010 0.000 0.670 223 G HN 0.770 nan 8.290 nan 0.000 0.533 224 K N -1.033 119.361 120.400 -0.010 0.000 2.361 224 K HA 0.450 4.770 4.320 0.000 0.000 0.194 224 K C 0.811 177.406 176.600 -0.009 0.000 1.032 224 K CA 0.257 56.540 56.287 -0.007 0.000 1.048 224 K CB 0.416 32.913 32.500 -0.005 0.000 0.842 224 K HN 0.413 nan 8.250 nan 0.000 0.526 225 L N -0.030 121.184 121.223 -0.015 0.000 2.350 225 L HA 0.448 4.788 4.340 0.000 0.000 0.260 225 L C -0.710 176.150 176.870 -0.017 0.000 1.015 225 L CA -1.167 53.662 54.840 -0.018 0.000 0.821 225 L CB 1.835 43.876 42.059 -0.030 0.000 1.370 225 L HN -0.101 nan 8.230 nan 0.000 0.416 226 N N -0.565 118.127 118.700 -0.015 0.000 3.020 226 N HA 0.845 5.585 4.740 0.000 0.000 0.248 226 N C -1.200 174.304 175.510 -0.010 0.000 1.480 226 N CA 0.208 53.250 53.050 -0.013 0.000 0.874 226 N CB 2.606 41.088 38.487 -0.009 0.000 1.433 226 N HN 0.870 nan 8.380 nan 0.000 0.530 227 G N -0.563 108.232 108.800 -0.008 0.000 2.322 227 G HA2 0.519 4.479 3.960 0.000 0.000 0.295 227 G HA3 0.519 4.479 3.960 0.000 0.000 0.295 227 G C -1.854 173.045 174.900 -0.002 0.000 1.369 227 G CA -0.116 44.982 45.100 -0.004 0.000 0.821 227 G HN 0.808 nan 8.290 nan 0.000 0.536 228 I N -2.816 117.756 120.570 0.003 0.000 3.279 228 I HA 0.993 5.163 4.170 0.000 0.000 0.315 228 I C -0.101 176.023 176.117 0.013 0.000 1.187 228 I CA -1.618 59.683 61.300 0.003 0.000 0.953 228 I CB 1.627 39.627 38.000 0.000 0.000 1.279 228 I HN 1.381 nan 8.210 nan 0.000 0.465 229 A N 2.386 125.211 122.820 0.008 0.000 2.374 229 A HA 0.931 5.251 4.320 0.000 0.000 0.317 229 A C -1.213 176.384 177.584 0.021 0.000 1.094 229 A CA -0.632 51.419 52.037 0.024 0.000 0.765 229 A CB 1.307 20.308 19.000 0.002 0.000 1.268 229 A HN 0.753 nan 8.150 nan 0.000 0.438 230 L N 3.063 124.313 121.223 0.044 0.000 2.345 230 L HA 0.403 4.744 4.340 0.000 0.000 0.274 230 L C -0.228 176.682 176.870 0.066 0.000 0.999 230 L CA -0.821 54.042 54.840 0.038 0.000 0.849 230 L CB 1.244 43.322 42.059 0.032 0.000 1.220 230 L HN 0.640 nan 8.230 nan 0.000 0.422 231 R N 2.694 123.228 120.500 0.058 0.000 2.389 231 R HA 0.466 4.806 4.340 0.000 0.000 0.295 231 R C -0.286 176.072 176.300 0.097 0.000 1.075 231 R CA -0.247 55.910 56.100 0.096 0.000 1.005 231 R CB 1.473 31.820 30.300 0.077 0.000 0.987 231 R HN 0.454 nan 8.270 nan 0.000 0.452 232 V N 0.418 120.399 119.914 0.112 0.000 3.074 232 V HA 0.530 4.650 4.120 0.000 0.000 0.314 232 V C -2.347 173.842 176.094 0.158 0.000 1.117 232 V CA -2.679 59.683 62.300 0.104 0.000 1.014 232 V CB 2.319 34.181 31.823 0.065 0.000 1.057 232 V HN 0.442 nan 8.190 nan 0.000 0.438 233 P HA 0.150 nan 4.420 nan 0.000 0.262 233 P C -0.111 177.274 177.300 0.142 0.000 1.647 233 P CA 0.599 63.868 63.100 0.281 0.000 0.865 233 P CB -0.920 30.894 31.700 0.191 0.000 1.834 234 T N -3.615 110.871 114.554 -0.113 0.000 2.841 234 T HA 0.409 4.760 4.350 0.000 0.000 0.283 234 T C -2.146 172.111 174.700 -0.739 0.000 1.000 234 T CA -2.517 59.433 62.100 -0.250 0.000 0.977 234 T CB 2.397 71.183 68.868 -0.137 0.000 0.979 234 T HN -0.167 nan 8.240 nan 0.000 0.446 235 P HA 0.086 nan 4.420 nan 0.000 0.225 235 P C 0.003 177.076 177.300 -0.379 0.000 1.156 235 P CA 0.602 63.287 63.100 -0.692 0.000 0.787 235 P CB 0.102 31.681 31.700 -0.202 0.000 0.802 236 N N -1.561 116.976 118.700 -0.272 0.000 2.815 236 N HA 0.353 5.093 4.740 0.000 0.000 0.253 236 N C -1.960 173.450 175.510 -0.166 0.000 1.202 236 N CA -0.370 52.570 53.050 -0.184 0.000 0.925 236 N CB 1.243 39.671 38.487 -0.099 0.000 1.622 236 N HN -0.273 nan 8.380 nan 0.000 0.497 237 V N 0.444 120.239 119.914 -0.198 0.000 3.199 237 V HA -0.023 4.097 4.120 0.000 0.000 0.462 237 V C -0.720 175.188 176.094 -0.311 0.000 0.682 237 V CA -0.045 62.145 62.300 -0.183 0.000 2.001 237 V CB -1.108 30.699 31.823 -0.027 0.000 2.468 237 V HN 0.845 nan 8.190 nan 0.000 0.496 238 S N 1.773 117.143 115.700 -0.550 0.000 2.732 238 S HA 0.945 5.416 4.470 0.000 0.000 0.293 238 S C -0.724 173.654 174.600 -0.370 0.000 1.159 238 S CA -0.290 57.522 58.200 -0.646 0.000 0.847 238 S CB 2.517 64.969 63.200 -1.247 0.000 1.169 238 S HN 1.797 nan 8.310 nan 0.000 0.501 239 V N 1.170 120.997 119.914 -0.145 0.000 2.817 239 V HA 0.702 4.822 4.120 0.000 0.000 0.303 239 V C -1.135 174.982 176.094 0.039 0.000 1.151 239 V CA -0.535 61.693 62.300 -0.121 0.000 0.929 239 V CB 1.809 33.187 31.823 -0.741 0.000 1.030 239 V HN 0.760 nan 8.190 nan 0.000 0.427 240 V N 4.947 124.897 119.914 0.060 0.000 2.612 240 V HA 0.733 4.853 4.120 0.000 0.000 0.301 240 V C -0.879 175.187 176.094 -0.046 0.000 1.046 240 V CA -0.087 62.239 62.300 0.043 0.000 0.946 240 V CB 1.966 33.828 31.823 0.064 0.000 1.003 240 V HN 1.041 nan 8.190 nan 0.000 0.459 241 D N 5.009 125.400 120.400 -0.015 0.000 2.454 241 D HA 0.364 5.004 4.640 0.000 0.000 0.247 241 D C -1.110 175.208 176.300 0.030 0.000 1.129 241 D CA -0.252 53.731 54.000 -0.028 0.000 0.877 241 D CB 1.373 42.146 40.800 -0.046 0.000 1.082 241 D HN 0.555 nan 8.370 nan 0.000 0.537 242 L N 4.310 125.582 121.223 0.081 0.000 2.307 242 L HA 0.636 4.976 4.340 0.000 0.000 0.284 242 L C -1.485 175.436 176.870 0.085 0.000 1.023 242 L CA -0.557 54.350 54.840 0.112 0.000 0.810 242 L CB 1.727 43.928 42.059 0.237 0.000 1.231 242 L HN 0.174 nan 8.230 nan 0.000 0.423 243 V N 5.975 125.921 119.914 0.052 0.000 2.444 243 V HA 0.685 4.805 4.120 0.000 0.000 0.294 243 V C -0.568 175.546 176.094 0.033 0.000 1.022 243 V CA -0.486 61.836 62.300 0.036 0.000 0.850 243 V CB 1.755 33.588 31.823 0.017 0.000 0.992 243 V HN 0.680 nan 8.190 nan 0.000 0.426 244 V N 2.206 122.141 119.914 0.035 0.000 2.925 244 V HA 0.676 4.796 4.120 0.000 0.000 0.311 244 V C -0.685 175.417 176.094 0.013 0.000 1.104 244 V CA -0.831 61.486 62.300 0.028 0.000 0.954 244 V CB 1.841 33.692 31.823 0.046 0.000 1.022 244 V HN 0.894 nan 8.190 nan 0.000 0.427 245 Q N 2.476 122.283 119.800 0.012 0.000 2.278 245 Q HA 0.696 5.036 4.340 0.000 0.000 0.257 245 Q C -0.615 175.395 176.000 0.016 0.000 0.928 245 Q CA -0.619 55.188 55.803 0.006 0.000 0.932 245 Q CB 1.907 30.649 28.738 0.008 0.000 1.221 245 Q HN 1.194 nan 8.270 nan 0.000 0.434 246 V N 1.185 121.106 119.914 0.012 0.000 2.975 246 V HA 0.474 4.595 4.120 0.000 0.000 0.318 246 V C 0.798 176.920 176.094 0.047 0.000 1.077 246 V CA 0.117 62.443 62.300 0.044 0.000 1.000 246 V CB 1.502 33.358 31.823 0.055 0.000 1.066 246 V HN 0.935 nan 8.190 nan 0.000 0.452 247 S N 0.506 116.248 115.700 0.069 0.000 2.446 247 S HA 0.019 4.490 4.470 0.000 0.000 0.225 247 S C 0.884 175.525 174.600 0.069 0.000 1.016 247 S CA 0.750 58.984 58.200 0.057 0.000 0.943 247 S CB -0.314 62.915 63.200 0.050 0.000 0.786 247 S HN 0.928 nan 8.310 nan 0.000 0.508 248 K N 2.262 122.731 120.400 0.114 0.000 2.281 248 K HA 0.285 4.605 4.320 0.000 0.000 0.272 248 K C -1.014 175.656 176.600 0.116 0.000 1.048 248 K CA -0.577 55.792 56.287 0.137 0.000 0.898 248 K CB 0.562 33.188 32.500 0.209 0.000 1.128 248 K HN 0.028 nan 8.250 nan 0.000 0.460 249 K N 2.380 122.827 120.400 0.078 0.000 2.524 249 K HA -0.033 4.287 4.320 0.000 0.000 0.279 249 K C 0.142 176.782 176.600 0.067 0.000 0.993 249 K CA 0.599 56.918 56.287 0.054 0.000 1.030 249 K CB 0.908 33.446 32.500 0.064 0.000 0.891 249 K HN 0.694 nan 8.250 nan 0.000 0.488 250 T N 1.593 116.146 114.554 -0.002 0.000 2.626 250 T HA 0.710 5.060 4.350 0.000 0.000 0.299 250 T C -1.900 172.844 174.700 0.073 0.000 1.181 250 T CA -0.857 61.208 62.100 -0.058 0.000 1.053 250 T CB 0.582 69.162 68.868 -0.480 0.000 1.566 250 T HN 0.431 nan 8.240 nan 0.000 0.486 251 F N -1.053 118.816 119.950 -0.135 0.000 2.645 251 F HA 0.857 5.384 4.527 0.000 0.000 0.310 251 F C 1.032 176.763 175.800 -0.116 0.000 1.102 251 F CA -0.747 57.192 58.000 -0.101 0.000 0.952 251 F CB 0.406 39.376 39.000 -0.050 0.000 1.326 251 F HN 0.632 nan 8.300 nan 0.000 0.456 252 A N 0.471 123.335 122.820 0.073 0.000 1.903 252 A HA -0.196 4.125 4.320 0.000 0.000 0.219 252 A C 1.747 179.311 177.584 -0.033 0.000 1.191 252 A CA 2.490 54.522 52.037 -0.008 0.000 0.638 252 A CB -1.028 18.001 19.000 0.049 0.000 0.823 252 A HN 0.913 nan 8.150 nan 0.000 0.451 253 E N -0.649 119.621 120.200 0.117 0.000 2.150 253 E HA -0.142 4.208 4.350 0.000 0.000 0.193 253 E C 1.954 178.489 176.600 -0.108 0.000 0.985 253 E CA 1.228 57.682 56.400 0.089 0.000 0.814 253 E CB -0.162 29.696 29.700 0.263 0.000 0.752 253 E HN 0.842 nan 8.360 nan 0.000 0.466 254 E N 0.284 120.166 120.200 -0.529 0.000 2.107 254 E HA -0.136 4.214 4.350 0.000 0.000 0.191 254 E C 1.851 178.257 176.600 -0.324 0.000 0.982 254 E CA 0.857 56.893 56.400 -0.607 0.000 0.809 254 E CB 0.189 29.084 29.700 -1.341 0.000 0.756 254 E HN 0.082 nan 8.360 nan 0.000 0.459 255 V N 1.565 121.242 119.914 -0.395 0.000 2.295 255 V HA -0.288 3.832 4.120 0.000 0.000 0.246 255 V C 1.906 177.745 176.094 -0.426 0.000 1.049 255 V CA 2.225 64.276 62.300 -0.415 0.000 1.024 255 V CB -0.731 30.819 31.823 -0.455 0.000 0.648 255 V HN 0.352 nan 8.190 nan 0.000 0.447 256 N N 0.120 118.713 118.700 -0.178 0.000 2.120 256 N HA -0.173 4.567 4.740 0.000 0.000 0.188 256 N C 1.964 177.478 175.510 0.006 0.000 1.024 256 N CA 1.218 54.278 53.050 0.016 0.000 0.852 256 N CB -0.306 38.218 38.487 0.062 0.000 1.003 256 N HN 0.486 nan 8.380 nan 0.000 0.424 257 A N 1.313 124.108 122.820 -0.042 0.000 1.908 257 A HA -0.125 4.195 4.320 0.000 0.000 0.218 257 A C 2.343 179.915 177.584 -0.020 0.000 1.181 257 A CA 1.866 53.895 52.037 -0.012 0.000 0.627 257 A CB -0.981 18.004 19.000 -0.025 0.000 0.818 257 A HN 0.371 nan 8.150 nan 0.000 0.445 258 A N -0.984 121.779 122.820 -0.094 0.000 1.883 258 A HA -0.043 4.278 4.320 0.000 0.000 0.217 258 A C 1.917 179.497 177.584 -0.007 0.000 1.186 258 A CA 1.755 53.730 52.037 -0.104 0.000 0.624 258 A CB -0.786 18.117 19.000 -0.161 0.000 0.822 258 A HN 0.458 nan 8.150 nan 0.000 0.444 259 F N 0.028 120.017 119.950 0.065 0.000 2.171 259 F HA -0.091 4.436 4.527 0.000 0.000 0.300 259 F C 2.532 178.358 175.800 0.042 0.000 1.090 259 F CA 1.208 59.241 58.000 0.056 0.000 1.293 259 F CB -0.653 38.365 39.000 0.030 0.000 1.013 259 F HN 0.163 nan 8.300 nan 0.000 0.486 260 R N 0.010 120.640 120.500 0.217 0.000 2.092 260 R HA -0.156 4.184 4.340 0.000 0.000 0.231 260 R C 2.128 178.489 176.300 0.102 0.000 1.119 260 R CA 1.276 57.458 56.100 0.136 0.000 0.970 260 R CB -0.550 29.810 30.300 0.099 0.000 0.864 260 R HN 0.367 nan 8.270 nan 0.000 0.440 261 E N 0.614 120.863 120.200 0.082 0.000 2.038 261 E HA -0.175 4.175 4.350 0.000 0.000 0.195 261 E C 1.879 178.519 176.600 0.067 0.000 1.000 261 E CA 1.672 58.105 56.400 0.056 0.000 0.803 261 E CB 0.112 29.828 29.700 0.027 0.000 0.750 261 E HN 0.186 nan 8.360 nan 0.000 0.448 262 S N 0.340 116.097 115.700 0.095 0.000 2.382 262 S HA -0.146 4.324 4.470 0.000 0.000 0.228 262 S C 2.005 176.660 174.600 0.093 0.000 1.027 262 S CA 0.934 59.193 58.200 0.098 0.000 0.991 262 S CB -0.181 63.105 63.200 0.144 0.000 0.823 262 S HN 0.437 nan 8.310 nan 0.000 0.469 263 A N 1.835 124.720 122.820 0.108 0.000 1.972 263 A HA -0.137 4.183 4.320 0.000 0.000 0.219 263 A C 1.553 179.177 177.584 0.067 0.000 1.169 263 A CA 1.538 53.627 52.037 0.087 0.000 0.635 263 A CB -0.374 18.681 19.000 0.093 0.000 0.810 263 A HN 0.369 nan 8.150 nan 0.000 0.446 264 D N -0.879 119.558 120.400 0.062 0.000 2.349 264 D HA 0.043 4.683 4.640 0.000 0.000 0.215 264 D C 0.794 177.118 176.300 0.040 0.000 1.016 264 D CA 0.260 54.288 54.000 0.048 0.000 0.870 264 D CB 0.112 40.938 40.800 0.044 0.000 0.917 264 D HN 0.466 nan 8.370 nan 0.000 0.524 265 N N 0.270 118.996 118.700 0.043 0.000 2.457 265 N HA -0.064 4.676 4.740 0.000 0.000 0.117 265 N C 1.531 177.062 175.510 0.035 0.000 1.604 265 N CA -0.160 52.910 53.050 0.034 0.000 1.162 265 N CB 0.019 38.524 38.487 0.030 0.000 1.047 265 N HN -0.038 nan 8.380 nan 0.000 0.345 266 E N 1.656 121.877 120.200 0.035 0.000 2.267 266 E HA -0.129 4.221 4.350 0.000 0.000 0.197 266 E C 0.986 177.610 176.600 0.040 0.000 0.998 266 E CA 1.190 57.610 56.400 0.034 0.000 0.830 266 E CB -0.250 29.469 29.700 0.032 0.000 0.751 266 E HN 0.417 nan 8.360 nan 0.000 0.491 267 L N 1.084 122.337 121.223 0.051 0.000 2.965 267 L HA 0.250 4.591 4.340 0.000 0.000 0.254 267 L C 0.805 177.706 176.870 0.052 0.000 1.220 267 L CA -0.475 54.398 54.840 0.054 0.000 1.023 267 L CB 0.218 42.320 42.059 0.072 0.000 1.355 267 L HN -0.073 nan 8.230 nan 0.000 0.545 268 K N 0.956 121.384 120.400 0.045 0.000 2.451 268 K HA 0.183 4.503 4.320 0.000 0.000 0.280 268 K C 1.228 177.852 176.600 0.040 0.000 1.020 268 K CA 1.097 57.410 56.287 0.043 0.000 1.008 268 K CB 0.414 32.936 32.500 0.036 0.000 0.917 268 K HN 0.259 nan 8.250 nan 0.000 0.478 269 G N 3.731 112.558 108.800 0.046 0.000 2.179 269 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 269 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 269 G C 0.470 175.399 174.900 0.048 0.000 0.977 269 G CA 0.264 45.392 45.100 0.045 0.000 0.641 269 G HN 0.557 nan 8.290 nan 0.000 0.533 270 I N -1.171 119.429 120.570 0.050 0.000 3.570 270 I HA 0.447 4.617 4.170 0.000 0.000 0.270 270 I C 0.872 177.026 176.117 0.062 0.000 1.162 270 I CA 0.381 61.712 61.300 0.051 0.000 1.413 270 I CB -0.404 37.621 38.000 0.043 0.000 1.437 270 I HN 0.235 nan 8.210 nan 0.000 0.457 271 L N 0.194 121.453 121.223 0.060 0.000 2.334 271 L HA 0.612 4.953 4.340 0.000 0.000 0.276 271 L C -0.445 176.457 176.870 0.053 0.000 1.014 271 L CA 0.165 55.035 54.840 0.050 0.000 0.815 271 L CB 1.887 43.976 42.059 0.049 0.000 1.268 271 L HN -0.050 nan 8.230 nan 0.000 0.428 272 S N 2.078 117.802 115.700 0.041 0.000 2.627 272 S HA 0.820 5.291 4.470 0.000 0.000 0.283 272 S C -1.458 173.165 174.600 0.040 0.000 1.127 272 S CA -0.598 57.639 58.200 0.061 0.000 0.863 272 S CB 2.193 65.450 63.200 0.094 0.000 1.121 272 S HN 0.409 nan 8.310 nan 0.000 0.479 273 V N 1.260 121.214 119.914 0.068 0.000 2.443 273 V HA 0.419 4.539 4.120 0.000 0.000 0.293 273 V C -0.554 175.601 176.094 0.101 0.000 1.021 273 V CA -0.744 61.598 62.300 0.070 0.000 0.848 273 V CB 1.174 33.056 31.823 0.099 0.000 0.998 273 V HN 1.003 nan 8.190 nan 0.000 0.424 274 C N 4.328 123.706 119.300 0.131 0.000 2.295 274 C HA 0.485 4.946 4.460 0.000 0.000 0.331 274 C C 1.046 176.120 174.990 0.141 0.000 1.280 274 C CA -0.380 58.738 59.018 0.166 0.000 1.746 274 C CB 0.239 28.159 27.740 0.301 0.000 2.328 274 C HN 0.930 nan 8.230 nan 0.000 0.521 275 D N 2.439 122.903 120.400 0.106 0.000 2.349 275 D HA 0.087 4.727 4.640 0.000 0.000 0.214 275 D C 0.416 176.764 176.300 0.081 0.000 1.063 275 D CA 0.360 54.413 54.000 0.089 0.000 0.847 275 D CB 0.354 41.195 40.800 0.068 0.000 0.933 275 D HN 0.684 nan 8.370 nan 0.000 0.513 276 E N 1.969 122.221 120.200 0.085 0.000 2.301 276 E HA 0.174 4.524 4.350 0.000 0.000 0.275 276 E C -2.112 174.537 176.600 0.082 0.000 1.030 276 E CA -1.708 54.727 56.400 0.057 0.000 0.852 276 E CB 1.434 31.141 29.700 0.011 0.000 1.060 276 E HN -0.005 nan 8.360 nan 0.000 0.401 277 P HA 0.149 nan 4.420 nan 0.000 0.237 277 P C -0.401 176.930 177.300 0.052 0.000 1.788 277 P CA 0.229 63.375 63.100 0.076 0.000 1.061 277 P CB -0.083 31.648 31.700 0.052 0.000 1.967 278 L N 2.036 123.304 121.223 0.074 0.000 2.400 278 L HA 0.621 4.961 4.340 0.000 0.000 0.264 278 L C 1.037 177.907 176.870 -0.000 0.000 1.061 278 L CA -1.278 53.536 54.840 -0.042 0.000 0.799 278 L CB 1.448 43.358 42.059 -0.249 0.000 1.240 278 L HN 0.042 nan 8.230 nan 0.000 0.461 279 V N -2.941 116.876 119.914 -0.161 0.000 3.166 279 V HA 0.398 4.518 4.120 0.000 0.000 0.317 279 V C 0.989 176.820 176.094 -0.438 0.000 1.136 279 V CA -0.013 62.194 62.300 -0.155 0.000 1.035 279 V CB 1.359 33.155 31.823 -0.046 0.000 1.110 279 V HN 0.921 nan 8.190 nan 0.000 0.450 280 S N 0.736 116.205 115.700 -0.385 0.000 2.380 280 S HA -0.269 4.201 4.470 0.000 0.000 0.229 280 S C 1.738 176.227 174.600 -0.185 0.000 1.043 280 S CA 2.156 60.169 58.200 -0.313 0.000 1.038 280 S CB -1.019 62.239 63.200 0.097 0.000 0.872 280 S HN 0.943 nan 8.310 nan 0.000 0.456 281 I N 2.982 123.448 120.570 -0.174 0.000 2.423 281 I HA -0.172 3.998 4.170 0.000 0.000 0.254 281 I C 1.298 177.255 176.117 -0.268 0.000 1.151 281 I CA 1.539 62.735 61.300 -0.174 0.000 1.421 281 I CB -0.392 37.524 38.000 -0.140 0.000 1.079 281 I HN 0.230 nan 8.210 nan 0.000 0.431 282 D N -0.342 119.797 120.400 -0.435 0.000 2.348 282 D HA -0.119 4.521 4.640 0.000 0.000 0.216 282 D C 1.491 177.305 176.300 -0.810 0.000 0.970 282 D CA 1.083 54.708 54.000 -0.625 0.000 0.889 282 D CB -0.106 40.215 40.800 -0.799 0.000 0.912 282 D HN 0.378 nan 8.370 nan 0.000 0.524 283 F N 0.701 120.469 119.950 -0.304 0.000 2.693 283 F HA 0.186 4.713 4.527 0.000 0.000 0.303 283 F C 1.094 176.812 175.800 -0.136 0.000 1.097 283 F CA -0.368 57.500 58.000 -0.220 0.000 1.330 283 F CB 0.066 38.912 39.000 -0.256 0.000 1.067 283 F HN -0.430 nan 8.300 nan 0.000 0.565 284 R N -0.600 119.840 120.500 -0.101 0.000 2.570 284 R HA 0.058 4.398 4.340 0.000 0.000 0.277 284 R C 0.746 176.950 176.300 -0.159 0.000 1.039 284 R CA 0.260 56.298 56.100 -0.103 0.000 1.065 284 R CB 0.275 30.487 30.300 -0.147 0.000 0.964 284 R HN 0.288 nan 8.270 nan 0.000 0.428 285 C N 1.921 121.101 119.300 -0.200 0.000 4.432 285 C HA -0.136 4.324 4.460 0.000 0.000 0.294 285 C C 0.663 175.552 174.990 -0.167 0.000 1.398 285 C CA 1.036 59.759 59.018 -0.491 0.000 1.988 285 C CB -2.591 24.746 27.740 -0.672 0.000 1.251 285 C HN 0.943 nan 8.230 nan 0.000 0.791 286 T N -2.205 112.407 114.554 0.096 0.000 2.845 286 T HA 0.412 4.762 4.350 0.000 0.000 0.288 286 T C 0.716 175.611 174.700 0.326 0.000 0.980 286 T CA -0.297 61.908 62.100 0.176 0.000 1.071 286 T CB 1.385 70.379 68.868 0.210 0.000 0.941 286 T HN 0.287 nan 8.240 nan 0.000 0.487 287 D N 1.050 121.622 120.400 0.287 0.000 2.317 287 D HA 0.007 4.647 4.640 0.000 0.000 0.211 287 D C 1.470 177.873 176.300 0.171 0.000 0.966 287 D CA 0.455 54.619 54.000 0.274 0.000 0.876 287 D CB -0.166 40.759 40.800 0.208 0.000 0.927 287 D HN 0.636 nan 8.370 nan 0.000 0.519 288 V N -1.171 118.842 119.914 0.165 0.000 3.319 288 V HA 0.161 4.281 4.120 0.000 0.000 0.303 288 V C 1.372 177.556 176.094 0.150 0.000 1.094 288 V CA -0.292 62.087 62.300 0.131 0.000 1.106 288 V CB 1.230 33.127 31.823 0.123 0.000 1.099 288 V HN -0.187 nan 8.190 nan 0.000 0.476 289 S N 0.139 115.911 115.700 0.119 0.000 2.486 289 S HA 0.201 4.671 4.470 0.000 0.000 0.220 289 S C 0.786 175.466 174.600 0.134 0.000 1.011 289 S CA 0.826 59.103 58.200 0.130 0.000 0.921 289 S CB 0.084 63.332 63.200 0.081 0.000 0.785 289 S HN 1.040 nan 8.310 nan 0.000 0.517 290 S N 0.547 116.312 115.700 0.109 0.000 2.543 290 S HA 0.525 4.995 4.470 0.000 0.000 0.271 290 S C -1.454 173.169 174.600 0.037 0.000 1.148 290 S CA -0.474 57.773 58.200 0.078 0.000 0.914 290 S CB 1.699 64.945 63.200 0.077 0.000 1.096 290 S HN 0.038 nan 8.310 nan 0.000 0.471 291 T N 5.309 119.867 114.554 0.006 0.000 2.847 291 T HA 0.429 4.779 4.350 0.000 0.000 0.291 291 T C -0.333 174.297 174.700 -0.116 0.000 0.998 291 T CA -0.521 61.573 62.100 -0.010 0.000 0.967 291 T CB 0.448 69.356 68.868 0.067 0.000 0.954 291 T HN 0.546 nan 8.240 nan 0.000 0.441 292 I N 3.015 123.467 120.570 -0.196 0.000 2.588 292 I HA 0.134 4.304 4.170 0.000 0.000 0.283 292 I C 0.795 176.869 176.117 -0.073 0.000 1.119 292 I CA -0.217 60.908 61.300 -0.293 0.000 1.419 292 I CB 0.471 38.248 38.000 -0.372 0.000 1.394 292 I HN 0.643 nan 8.210 nan 0.000 0.562 293 D N 4.892 125.247 120.400 -0.075 0.000 2.479 293 D HA 0.065 4.705 4.640 0.000 0.000 0.218 293 D C 1.317 177.642 176.300 0.041 0.000 1.131 293 D CA -0.061 53.990 54.000 0.086 0.000 0.916 293 D CB 0.971 41.844 40.800 0.123 0.000 1.022 293 D HN 0.626 nan 8.370 nan 0.000 0.515 294 S N 1.944 117.687 115.700 0.070 0.000 2.374 294 S HA -0.264 4.206 4.470 0.000 0.000 0.227 294 S C 1.855 176.493 174.600 0.063 0.000 1.037 294 S CA 1.626 59.870 58.200 0.073 0.000 1.024 294 S CB -0.396 62.857 63.200 0.088 0.000 0.861 294 S HN 0.413 nan 8.310 nan 0.000 0.456 295 S N 1.194 116.937 115.700 0.071 0.000 2.555 295 S HA 0.223 4.694 4.470 0.000 0.000 0.230 295 S C 1.496 176.124 174.600 0.047 0.000 0.978 295 S CA 0.409 58.646 58.200 0.061 0.000 0.934 295 S CB -0.628 62.614 63.200 0.070 0.000 0.766 295 S HN 0.582 nan 8.310 nan 0.000 0.533 296 L N 0.998 122.241 121.223 0.035 0.000 2.616 296 L HA 0.195 4.535 4.340 0.000 0.000 0.229 296 L C 0.347 177.213 176.870 -0.007 0.000 1.110 296 L CA -0.055 54.790 54.840 0.008 0.000 0.884 296 L CB -0.329 41.719 42.059 -0.018 0.000 1.115 296 L HN 0.189 nan 8.230 nan 0.000 0.481 297 T N 2.349 116.906 114.554 0.005 0.000 2.888 297 T HA 0.332 4.682 4.350 0.000 0.000 0.301 297 T C 0.036 174.740 174.700 0.006 0.000 1.001 297 T CA 0.572 62.675 62.100 0.006 0.000 1.147 297 T CB 0.650 69.536 68.868 0.030 0.000 0.931 297 T HN 0.047 nan 8.240 nan 0.000 0.541 298 M N 2.536 122.134 119.600 -0.004 0.000 2.550 298 M HA 0.593 5.073 4.480 0.000 0.000 0.292 298 M C -1.296 174.994 176.300 -0.016 0.000 1.221 298 M CA -1.066 54.232 55.300 -0.002 0.000 0.873 298 M CB 2.714 35.314 32.600 -0.001 0.000 1.727 298 M HN 0.201 nan 8.290 nan 0.000 0.459 299 V N 3.140 123.048 119.914 -0.009 0.000 2.525 299 V HA 0.532 4.652 4.120 0.000 0.000 0.299 299 V C -0.776 175.316 176.094 -0.004 0.000 1.034 299 V CA -0.635 61.652 62.300 -0.021 0.000 0.863 299 V CB 2.000 33.807 31.823 -0.026 0.000 0.999 299 V HN 0.778 nan 8.190 nan 0.000 0.423 300 M N 2.660 122.254 119.600 -0.009 0.000 2.364 300 M HA 0.529 5.009 4.480 0.000 0.000 0.334 300 M C 1.080 177.379 176.300 -0.003 0.000 1.107 300 M CA -0.007 55.291 55.300 -0.003 0.000 0.988 300 M CB 0.940 33.539 32.600 -0.003 0.000 1.673 300 M HN 0.988 nan 8.290 nan 0.000 0.441 301 G N 2.217 111.017 108.800 0.001 0.000 2.225 301 G HA2 -0.275 3.686 3.960 0.000 0.000 0.267 301 G HA3 -0.275 3.686 3.960 0.000 0.000 0.267 301 G C 0.337 175.240 174.900 0.004 0.000 1.024 301 G CA 0.593 45.695 45.100 0.003 0.000 0.784 301 G HN 0.915 nan 8.290 nan 0.000 0.507 302 D N -1.284 119.120 120.400 0.008 0.000 2.614 302 D HA -0.253 4.387 4.640 0.000 0.000 0.182 302 D C 0.901 177.195 176.300 -0.009 0.000 1.067 302 D CA 2.164 56.173 54.000 0.014 0.000 1.053 302 D CB -1.114 39.701 40.800 0.025 0.000 1.117 302 D HN 0.869 nan 8.370 nan 0.000 0.438 303 D N -0.412 119.977 120.400 -0.017 0.000 2.516 303 D HA 0.133 4.773 4.640 0.000 0.000 0.241 303 D C 0.491 176.770 176.300 -0.036 0.000 1.246 303 D CA -0.251 53.731 54.000 -0.030 0.000 0.808 303 D CB -0.342 40.454 40.800 -0.005 0.000 1.147 303 D HN 0.223 nan 8.370 nan 0.000 0.527 304 M N 2.203 121.785 119.600 -0.030 0.000 2.080 304 M HA 0.389 4.869 4.480 0.000 0.000 0.350 304 M C -1.532 174.747 176.300 -0.035 0.000 1.143 304 M CA -0.563 54.723 55.300 -0.023 0.000 1.064 304 M CB 1.093 33.686 32.600 -0.011 0.000 1.429 304 M HN -0.259 nan 8.290 nan 0.000 0.418 305 V N 5.223 125.111 119.914 -0.044 0.000 2.439 305 V HA 0.426 4.546 4.120 0.000 0.000 0.282 305 V C -0.255 175.840 176.094 0.000 0.000 1.039 305 V CA -0.635 61.636 62.300 -0.049 0.000 0.913 305 V CB 1.531 33.295 31.823 -0.099 0.000 0.983 305 V HN 0.737 nan 8.190 nan 0.000 0.460 306 K N 4.059 124.459 120.400 0.001 0.000 2.323 306 K HA 0.743 5.063 4.320 0.000 0.000 0.259 306 K C -1.692 174.916 176.600 0.012 0.000 0.947 306 K CA -0.454 55.841 56.287 0.013 0.000 0.819 306 K CB 1.896 34.394 32.500 -0.004 0.000 1.109 306 K HN 0.499 nan 8.250 nan 0.000 0.429 307 V N 5.434 125.362 119.914 0.024 0.000 2.588 307 V HA 0.458 4.578 4.120 0.000 0.000 0.304 307 V C -0.577 175.417 176.094 -0.166 0.000 1.042 307 V CA -1.007 61.259 62.300 -0.057 0.000 0.877 307 V CB 1.729 33.525 31.823 -0.046 0.000 0.996 307 V HN 0.695 nan 8.190 nan 0.000 0.425 308 I N 3.858 124.274 120.570 -0.257 0.000 2.355 308 I HA 0.733 4.903 4.170 0.000 0.000 0.288 308 I C 0.269 176.094 176.117 -0.487 0.000 0.999 308 I CA -0.382 60.716 61.300 -0.337 0.000 1.163 308 I CB 1.373 39.186 38.000 -0.311 0.000 1.316 308 I HN 0.748 nan 8.210 nan 0.000 0.454 309 A N 6.760 129.284 122.820 -0.494 0.000 2.356 309 A HA 0.708 5.028 4.320 0.000 0.000 0.310 309 A C -1.460 175.932 177.584 -0.321 0.000 1.075 309 A CA -0.522 51.242 52.037 -0.455 0.000 0.746 309 A CB 0.719 19.441 19.000 -0.464 0.000 1.221 309 A HN 0.636 nan 8.150 nan 0.000 0.443 310 W N 1.188 122.330 121.300 -0.264 0.000 2.303 310 W HA 0.596 5.256 4.660 0.000 0.000 0.334 310 W C -0.382 176.169 176.519 0.054 0.000 1.197 310 W CA 0.381 57.566 57.345 -0.266 0.000 1.262 310 W CB 0.982 29.845 29.460 -0.994 0.000 1.153 310 W HN 0.681 nan 8.180 nan 0.000 0.596 311 Y N -0.488 119.891 120.300 0.133 0.000 2.436 311 Y HA 0.241 4.791 4.550 0.000 0.000 0.327 311 Y C -1.112 174.866 175.900 0.130 0.000 1.138 311 Y CA -2.398 55.774 58.100 0.120 0.000 1.042 311 Y CB 0.401 38.916 38.460 0.092 0.000 1.302 311 Y HN 0.339 nan 8.280 nan 0.000 0.439 312 D N 4.019 124.550 120.400 0.219 0.000 2.359 312 D HA 0.027 4.667 4.640 0.000 0.000 0.250 312 D C 0.740 177.133 176.300 0.155 0.000 1.264 312 D CA 0.204 54.285 54.000 0.134 0.000 0.911 312 D CB 0.567 41.507 40.800 0.232 0.000 1.056 312 D HN 0.838 nan 8.370 nan 0.000 0.499 313 N N 3.344 122.025 118.700 -0.031 0.000 2.364 313 N HA -0.173 4.567 4.740 0.000 0.000 0.183 313 N C 0.814 176.419 175.510 0.158 0.000 1.022 313 N CA 0.882 53.973 53.050 0.068 0.000 0.883 313 N CB 0.187 38.590 38.487 -0.140 0.000 0.965 313 N HN 0.551 nan 8.380 nan 0.000 0.438 314 E N -0.071 120.222 120.200 0.156 0.000 2.057 314 E HA -0.024 4.326 4.350 0.000 0.000 0.191 314 E C 1.675 178.445 176.600 0.284 0.000 0.959 314 E CA 0.062 56.581 56.400 0.198 0.000 0.828 314 E CB -0.240 29.554 29.700 0.158 0.000 0.800 314 E HN 0.334 nan 8.360 nan 0.000 0.460 315 W N 1.740 123.091 121.300 0.086 0.000 2.379 315 W HA -0.066 4.594 4.660 0.000 0.000 0.307 315 W C 2.010 178.594 176.519 0.108 0.000 1.200 315 W CA 1.854 59.244 57.345 0.075 0.000 1.297 315 W CB -0.321 29.159 29.460 0.034 0.000 1.140 315 W HN 0.113 nan 8.180 nan 0.000 0.507 316 G N -0.435 108.570 108.800 0.342 0.000 2.440 316 G HA2 -0.394 3.566 3.960 0.000 0.000 0.218 316 G HA3 -0.394 3.566 3.960 0.000 0.000 0.218 316 G C 1.313 176.300 174.900 0.144 0.000 1.154 316 G CA 1.205 46.445 45.100 0.234 0.000 0.767 316 G HN 0.418 nan 8.290 nan 0.000 0.552 317 Y N 1.882 122.237 120.300 0.091 0.000 2.200 317 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 317 Y C 3.073 178.978 175.900 0.008 0.000 1.137 317 Y CA 1.699 59.842 58.100 0.071 0.000 1.163 317 Y CB -0.159 38.368 38.460 0.112 0.000 0.988 317 Y HN 0.215 nan 8.280 nan 0.000 0.518 318 S N 0.178 115.902 115.700 0.040 0.000 2.382 318 S HA -0.213 4.258 4.470 0.000 0.000 0.228 318 S C 1.815 176.261 174.600 -0.257 0.000 1.027 318 S CA 1.289 59.438 58.200 -0.086 0.000 0.991 318 S CB -0.272 62.865 63.200 -0.104 0.000 0.823 318 S HN 0.532 nan 8.310 nan 0.000 0.469 319 Q N 0.562 120.140 119.800 -0.370 0.000 2.170 319 Q HA 0.009 4.349 4.340 0.000 0.000 0.203 319 Q C 2.122 177.993 176.000 -0.215 0.000 0.976 319 Q CA 0.869 56.467 55.803 -0.343 0.000 0.858 319 Q CB -0.184 28.373 28.738 -0.302 0.000 0.907 319 Q HN 0.348 nan 8.270 nan 0.000 0.433 320 R N -0.118 120.251 120.500 -0.220 0.000 2.115 320 R HA -0.004 4.336 4.340 0.000 0.000 0.226 320 R C 2.332 178.494 176.300 -0.230 0.000 1.100 320 R CA 0.464 56.436 56.100 -0.214 0.000 0.980 320 R CB -0.876 29.277 30.300 -0.245 0.000 0.875 320 R HN 0.121 nan 8.270 nan 0.000 0.445 321 V N 0.698 120.443 119.914 -0.281 0.000 2.295 321 V HA -0.198 3.922 4.120 0.000 0.000 0.246 321 V C 2.546 178.668 176.094 0.048 0.000 1.049 321 V CA 1.521 63.738 62.300 -0.138 0.000 1.024 321 V CB -0.488 31.311 31.823 -0.040 0.000 0.648 321 V HN -0.001 nan 8.190 nan 0.000 0.447 322 V N 0.181 120.126 119.914 0.051 0.000 2.295 322 V HA -0.278 3.843 4.120 0.000 0.000 0.246 322 V C 2.317 178.385 176.094 -0.043 0.000 1.049 322 V CA 2.266 64.568 62.300 0.004 0.000 1.024 322 V CB -0.738 30.947 31.823 -0.230 0.000 0.648 322 V HN 0.549 nan 8.190 nan 0.000 0.447 323 D N -0.206 120.143 120.400 -0.085 0.000 2.123 323 D HA -0.172 4.468 4.640 0.000 0.000 0.196 323 D C 1.929 178.176 176.300 -0.088 0.000 0.992 323 D CA 1.280 55.230 54.000 -0.082 0.000 0.833 323 D CB -0.327 40.423 40.800 -0.083 0.000 0.954 323 D HN 0.347 nan 8.370 nan 0.000 0.455 324 L N 0.606 121.769 121.223 -0.101 0.000 2.093 324 L HA -0.007 4.333 4.340 0.000 0.000 0.208 324 L C 2.082 178.859 176.870 -0.156 0.000 1.085 324 L CA 1.565 56.318 54.840 -0.145 0.000 0.755 324 L CB -0.694 41.287 42.059 -0.129 0.000 0.904 324 L HN -0.028 nan 8.230 nan 0.000 0.435 325 A N -0.792 121.987 122.820 -0.068 0.000 1.902 325 A HA -0.220 4.101 4.320 0.000 0.000 0.217 325 A C 1.987 179.549 177.584 -0.036 0.000 1.181 325 A CA 1.869 53.889 52.037 -0.028 0.000 0.623 325 A CB -0.817 18.235 19.000 0.087 0.000 0.818 325 A HN 0.498 nan 8.150 nan 0.000 0.443 326 D N 0.037 120.412 120.400 -0.042 0.000 2.144 326 D HA -0.120 4.520 4.640 0.000 0.000 0.199 326 D C 1.792 178.068 176.300 -0.039 0.000 0.984 326 D CA 1.099 55.076 54.000 -0.039 0.000 0.834 326 D CB -0.332 40.440 40.800 -0.047 0.000 0.955 326 D HN 0.537 nan 8.370 nan 0.000 0.465 327 I N 0.163 120.681 120.570 -0.087 0.000 2.315 327 I HA -0.206 3.964 4.170 0.000 0.000 0.248 327 I C 2.337 178.415 176.117 -0.066 0.000 1.117 327 I CA 0.442 61.683 61.300 -0.098 0.000 1.404 327 I CB -0.065 37.815 38.000 -0.200 0.000 1.071 327 I HN -0.102 nan 8.210 nan 0.000 0.419 328 V N 1.076 120.909 119.914 -0.136 0.000 2.343 328 V HA -0.309 3.811 4.120 0.000 0.000 0.247 328 V C 2.698 178.993 176.094 0.335 0.000 1.051 328 V CA 2.105 64.444 62.300 0.065 0.000 1.036 328 V CB -0.852 31.008 31.823 0.063 0.000 0.654 328 V HN 0.503 nan 8.190 nan 0.000 0.451 329 A N 0.063 122.985 122.820 0.171 0.000 1.898 329 A HA -0.228 4.092 4.320 0.000 0.000 0.216 329 A C 2.000 179.673 177.584 0.148 0.000 1.181 329 A CA 2.042 54.154 52.037 0.126 0.000 0.620 329 A CB -0.771 18.227 19.000 -0.003 0.000 0.819 329 A HN 0.704 nan 8.150 nan 0.000 0.442 330 N N -0.605 118.159 118.700 0.107 0.000 2.309 330 N HA -0.070 4.670 4.740 0.000 0.000 0.182 330 N C 0.700 176.280 175.510 0.117 0.000 1.018 330 N CA 0.775 53.876 53.050 0.086 0.000 0.876 330 N CB 0.051 38.566 38.487 0.047 0.000 0.972 330 N HN 0.206 nan 8.380 nan 0.000 0.434 331 K N -0.174 120.336 120.400 0.184 0.000 2.399 331 K HA 0.053 4.373 4.320 0.000 0.000 0.204 331 K C -0.233 176.426 176.600 0.099 0.000 1.023 331 K CA -0.264 56.117 56.287 0.157 0.000 1.127 331 K CB 0.018 32.660 32.500 0.236 0.000 0.856 331 K HN 0.255 nan 8.250 nan 0.000 0.514 332 W N 2.871 124.137 121.300 -0.056 0.000 2.193 332 W HA -0.001 4.659 4.660 0.000 0.000 0.338 332 W C -0.558 175.730 176.519 -0.385 0.000 1.310 332 W CA 0.727 57.909 57.345 -0.272 0.000 1.243 332 W CB 0.481 29.871 29.460 -0.118 0.000 1.165 332 W HN 0.086 nan 8.180 nan 0.000 0.566 333 Q N 3.660 122.929 119.800 -0.885 0.000 2.310 333 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 333 Q C 0.080 175.913 176.000 -0.279 0.000 1.025 333 Q CA -0.383 55.157 55.803 -0.437 0.000 0.772 333 Q CB 1.808 30.312 28.738 -0.390 0.000 1.253 333 Q HN 0.779 nan 8.270 nan 0.000 0.450 334 G N 0.000 108.815 108.800 0.026 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 45.210 45.100 0.183 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925