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_O DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT 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 0.000 176.464 176.600 -0.226 0.000 0.988 0 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 0 K CB 0.000 32.420 32.500 -0.134 0.000 1.064 1 L N 4.705 125.771 121.223 -0.263 0.000 2.385 1 L HA 0.179 4.520 4.340 0.000 0.000 0.281 1 L C -0.170 176.544 176.870 -0.260 0.000 1.106 1 L CA 0.526 55.140 54.840 -0.378 0.000 0.856 1 L CB 0.250 42.104 42.059 -0.341 0.000 1.186 1 L HN -0.023 nan 8.230 nan 0.000 0.453 2 K N 4.613 124.855 120.400 -0.262 0.000 2.349 2 K HA 0.309 4.629 4.320 0.000 0.000 0.289 2 K C -0.864 175.613 176.600 -0.206 0.000 1.064 2 K CA -0.328 55.849 56.287 -0.184 0.000 0.947 2 K CB 1.046 33.456 32.500 -0.151 0.000 1.007 2 K HN 0.345 nan 8.250 nan 0.000 0.478 3 V N 2.074 121.889 119.914 -0.165 0.000 2.581 3 V HA 0.541 4.661 4.120 0.000 0.000 0.303 3 V C -0.168 175.792 176.094 -0.223 0.000 1.041 3 V CA -0.916 61.278 62.300 -0.178 0.000 0.907 3 V CB 1.685 33.469 31.823 -0.065 0.000 0.994 3 V HN 0.835 nan 8.190 nan 0.000 0.442 4 A N 5.256 127.856 122.820 -0.367 0.000 2.355 4 A HA 0.868 5.188 4.320 0.000 0.000 0.317 4 A C -0.847 176.535 177.584 -0.337 0.000 1.094 4 A CA -0.560 51.198 52.037 -0.465 0.000 0.764 4 A CB 0.911 19.235 19.000 -1.128 0.000 1.230 4 A HN 0.756 nan 8.150 nan 0.000 0.448 5 I N 2.238 122.711 120.570 -0.161 0.000 2.321 5 I HA 0.213 4.383 4.170 0.000 0.000 0.291 5 I C -0.203 175.939 176.117 0.041 0.000 0.998 5 I CA -0.475 60.781 61.300 -0.074 0.000 1.227 5 I CB 1.528 39.567 38.000 0.066 0.000 1.368 5 I HN 0.686 nan 8.210 nan 0.000 0.466 6 N N 4.866 123.601 118.700 0.058 0.000 2.457 6 N HA 0.568 5.308 4.740 0.000 0.000 0.250 6 N C -0.252 175.391 175.510 0.222 0.000 0.982 6 N CA 0.107 53.285 53.050 0.214 0.000 0.941 6 N CB 1.168 39.817 38.487 0.270 0.000 1.120 6 N HN 0.835 nan 8.380 nan 0.000 0.505 7 G N 3.011 111.961 108.800 0.250 0.000 2.860 7 G HA2 -0.201 3.760 3.960 0.000 0.000 0.547 7 G HA3 -0.201 3.760 3.960 0.000 0.000 0.547 7 G C -0.733 174.343 174.900 0.294 0.000 1.103 7 G CA -0.806 44.439 45.100 0.242 0.000 1.126 7 G HN 0.495 nan 8.290 nan 0.000 0.490 8 F N 3.495 123.506 119.950 0.102 0.000 2.733 8 F HA 0.517 5.044 4.527 0.001 0.000 0.344 8 F C 1.171 177.025 175.800 0.089 0.000 1.179 8 F CA -0.173 57.884 58.000 0.095 0.000 1.316 8 F CB -0.133 38.926 39.000 0.099 0.000 1.577 8 F HN 0.582 nan 8.300 nan 0.000 0.591 9 G N 1.300 110.135 108.800 0.058 0.000 2.695 9 G HA2 0.165 4.125 3.960 0.000 0.000 0.213 9 G HA3 0.165 4.125 3.960 0.000 0.000 0.213 9 G C 1.074 175.930 174.900 -0.074 0.000 1.406 9 G CA -0.403 44.693 45.100 -0.008 0.000 1.049 9 G HN 0.122 nan 8.290 nan 0.000 0.573 10 R N -0.698 119.792 120.500 -0.018 0.000 2.094 10 R HA -0.070 4.270 4.340 0.000 0.000 0.239 10 R C 2.403 178.712 176.300 0.015 0.000 1.137 10 R CA 0.921 57.016 56.100 -0.008 0.000 0.943 10 R CB -0.951 29.368 30.300 0.031 0.000 0.850 10 R HN 0.400 nan 8.270 nan 0.000 0.433 11 I N -0.107 120.495 120.570 0.053 0.000 2.286 11 I HA -0.093 4.078 4.170 0.000 0.000 0.245 11 I C 2.389 178.580 176.117 0.123 0.000 1.104 11 I CA 1.437 62.804 61.300 0.111 0.000 1.397 11 I CB -1.742 36.340 38.000 0.136 0.000 1.072 11 I HN 0.215 nan 8.210 nan 0.000 0.417 12 G N 1.001 109.854 108.800 0.088 0.000 2.418 12 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 12 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 12 G C 1.888 176.857 174.900 0.116 0.000 1.158 12 G CA 0.330 45.529 45.100 0.166 0.000 0.771 12 G HN 0.325 nan 8.290 nan 0.000 0.545 13 R N 0.069 120.422 120.500 -0.245 0.000 2.075 13 R HA 0.046 4.386 4.340 0.000 0.000 0.226 13 R C 2.326 178.556 176.300 -0.116 0.000 1.114 13 R CA 0.753 56.598 56.100 -0.425 0.000 0.972 13 R CB -0.524 29.382 30.300 -0.657 0.000 0.869 13 R HN 0.298 nan 8.270 nan 0.000 0.437 14 N N 0.668 119.354 118.700 -0.024 0.000 2.104 14 N HA -0.198 4.542 4.740 0.000 0.000 0.190 14 N C 1.691 177.173 175.510 -0.047 0.000 1.024 14 N CA 1.316 54.393 53.050 0.045 0.000 0.853 14 N CB -0.165 38.393 38.487 0.118 0.000 1.008 14 N HN 0.078 nan 8.380 nan 0.000 0.424 15 F N 2.119 122.014 119.950 -0.091 0.000 2.069 15 F HA -0.143 4.384 4.527 0.000 0.000 0.298 15 F C 2.387 178.146 175.800 -0.068 0.000 1.113 15 F CA 1.080 59.021 58.000 -0.099 0.000 1.214 15 F CB -0.693 38.295 39.000 -0.021 0.000 0.978 15 F HN -0.058 nan 8.300 nan 0.000 0.474 16 L N 0.738 121.994 121.223 0.055 0.000 2.042 16 L HA -0.169 4.171 4.340 0.000 0.000 0.210 16 L C 1.151 177.961 176.870 -0.100 0.000 1.076 16 L CA 1.230 56.072 54.840 0.003 0.000 0.749 16 L CB -0.357 41.875 42.059 0.288 0.000 0.893 16 L HN 0.025 nan 8.230 nan 0.000 0.432 17 R N -0.442 119.962 120.500 -0.160 0.000 3.152 17 R HA -0.029 4.312 4.340 0.000 0.000 0.209 17 R C 0.405 176.679 176.300 -0.044 0.000 1.649 17 R CA 0.674 56.665 56.100 -0.181 0.000 1.185 17 R CB -0.528 29.570 30.300 -0.337 0.000 1.258 17 R HN 0.440 nan 8.270 nan 0.000 0.656 18 H N -0.304 118.717 119.070 -0.083 0.000 4.668 18 H HA -0.196 4.361 4.556 0.000 0.000 0.095 18 H C 1.395 176.762 175.328 0.065 0.000 0.599 18 H CA 1.663 57.745 56.048 0.056 0.000 1.148 18 H CB -1.256 28.659 29.762 0.255 0.000 0.502 18 H HN 0.588 nan 8.280 nan 0.000 0.702 19 G N 1.392 110.228 108.800 0.060 0.000 2.744 19 G HA2 0.009 3.969 3.960 0.000 0.000 0.211 19 G HA3 0.009 3.969 3.960 0.000 0.000 0.211 19 G C 0.622 175.502 174.900 -0.034 0.000 1.143 19 G CA 0.266 45.389 45.100 0.038 0.000 0.788 19 G HN 0.236 nan 8.290 nan 0.000 0.534 20 R N 0.693 121.146 120.500 -0.078 0.000 2.531 20 R HA 0.386 4.726 4.340 0.000 0.000 0.273 20 R C -0.067 176.182 176.300 -0.085 0.000 1.070 20 R CA -0.132 55.920 56.100 -0.079 0.000 1.112 20 R CB 0.742 30.982 30.300 -0.101 0.000 1.049 20 R HN 0.145 nan 8.270 nan 0.000 0.508 21 K N 1.529 121.891 120.400 -0.063 0.000 2.138 21 K HA 0.112 4.432 4.320 0.000 0.000 0.263 21 K C -0.620 175.948 176.600 -0.054 0.000 0.965 21 K CA -0.593 55.658 56.287 -0.060 0.000 0.868 21 K CB 0.938 33.412 32.500 -0.043 0.000 1.083 21 K HN 0.491 nan 8.250 nan 0.000 0.443 22 D N 1.202 121.570 120.400 -0.053 0.000 2.735 22 D HA -0.166 4.474 4.640 0.000 0.000 0.235 22 D C -0.506 175.764 176.300 -0.051 0.000 1.175 22 D CA 0.830 54.802 54.000 -0.047 0.000 0.683 22 D CB -0.814 39.964 40.800 -0.037 0.000 1.008 22 D HN 0.412 nan 8.370 nan 0.000 0.416 23 S N 0.901 116.565 115.700 -0.060 0.000 2.565 23 S HA 0.321 4.791 4.470 0.000 0.000 0.276 23 S C -0.839 173.726 174.600 -0.059 0.000 1.326 23 S CA -1.042 57.119 58.200 -0.064 0.000 1.045 23 S CB 1.364 64.517 63.200 -0.079 0.000 0.918 23 S HN 0.073 nan 8.310 nan 0.000 0.505 24 P HA 0.204 nan 4.420 nan 0.000 0.249 24 P C -0.466 176.788 177.300 -0.078 0.000 1.229 24 P CA 0.188 63.251 63.100 -0.062 0.000 0.788 24 P CB 0.026 31.695 31.700 -0.051 0.000 1.072 25 L N 0.263 121.446 121.223 -0.068 0.000 2.325 25 L HA 0.518 4.858 4.340 0.000 0.000 0.278 25 L C -0.105 176.731 176.870 -0.056 0.000 1.023 25 L CA -0.650 54.152 54.840 -0.063 0.000 0.811 25 L CB 1.356 43.399 42.059 -0.025 0.000 1.249 25 L HN -0.243 nan 8.230 nan 0.000 0.431 26 D N 1.757 122.121 120.400 -0.060 0.000 2.421 26 D HA 0.278 4.918 4.640 0.000 0.000 0.254 26 D C -0.977 175.302 176.300 -0.035 0.000 1.238 26 D CA -0.321 53.651 54.000 -0.046 0.000 0.919 26 D CB 1.793 42.557 40.800 -0.061 0.000 1.152 26 D HN 0.068 nan 8.370 nan 0.000 0.552 27 V N 4.874 124.789 119.914 0.003 0.000 2.387 27 V HA 0.092 4.212 4.120 0.000 0.000 0.260 27 V C 1.632 177.722 176.094 -0.006 0.000 1.054 27 V CA -0.095 62.217 62.300 0.020 0.000 0.967 27 V CB 0.868 32.745 31.823 0.091 0.000 1.036 27 V HN 0.593 nan 8.190 nan 0.000 0.481 28 V N 3.593 123.483 119.914 -0.039 0.000 3.431 28 V HA 0.418 4.538 4.120 0.000 0.000 0.253 28 V C 0.472 176.554 176.094 -0.020 0.000 1.184 28 V CA 0.411 62.694 62.300 -0.029 0.000 1.104 28 V CB 0.878 32.680 31.823 -0.036 0.000 0.799 28 V HN 0.500 nan 8.190 nan 0.000 0.462 29 V N 0.108 119.998 119.914 -0.040 0.000 3.087 29 V HA 0.658 4.778 4.120 0.000 0.000 0.306 29 V C -1.778 174.302 176.094 -0.023 0.000 1.187 29 V CA -0.801 61.499 62.300 0.000 0.000 0.999 29 V CB 2.562 34.439 31.823 0.089 0.000 1.049 29 V HN 0.308 nan 8.190 nan 0.000 0.431 30 I N 4.041 124.605 120.570 -0.010 0.000 2.499 30 I HA 0.428 4.599 4.170 0.000 0.000 0.288 30 I C -0.888 175.258 176.117 0.048 0.000 1.048 30 I CA -0.593 60.670 61.300 -0.062 0.000 1.062 30 I CB 2.085 39.870 38.000 -0.359 0.000 1.238 30 I HN 0.667 nan 8.210 nan 0.000 0.426 31 N N 5.046 123.841 118.700 0.159 0.000 2.462 31 N HA 0.164 4.904 4.740 0.000 0.000 0.242 31 N C -1.300 174.295 175.510 0.141 0.000 1.010 31 N CA -0.057 53.101 53.050 0.180 0.000 0.939 31 N CB 0.690 39.340 38.487 0.272 0.000 1.127 31 N HN 0.427 nan 8.380 nan 0.000 0.509 32 D N 2.217 122.674 120.400 0.096 0.000 2.462 32 D HA 0.144 4.784 4.640 0.000 0.000 0.245 32 D C 0.657 177.023 176.300 0.110 0.000 1.122 32 D CA -0.335 53.744 54.000 0.131 0.000 0.864 32 D CB 1.134 42.003 40.800 0.115 0.000 1.098 32 D HN 0.607 nan 8.370 nan 0.000 0.541 33 T N 0.277 114.902 114.554 0.119 0.000 3.051 33 T HA 0.107 4.457 4.350 0.000 0.000 0.269 33 T C 1.197 175.947 174.700 0.083 0.000 1.127 33 T CA 0.200 62.355 62.100 0.091 0.000 1.107 33 T CB 0.057 68.980 68.868 0.092 0.000 0.898 33 T HN 0.315 nan 8.240 nan 0.000 0.517 37 V N 0.527 120.475 119.914 0.058 0.000 2.307 37 V HA -0.105 4.015 4.120 0.000 0.000 0.245 37 V C 2.878 179.025 176.094 0.087 0.000 1.045 37 V CA 2.462 64.797 62.300 0.058 0.000 1.024 37 V CB -0.645 31.203 31.823 0.042 0.000 0.651 37 V HN 0.746 nan 8.190 nan 0.000 0.449 38 K N -0.156 120.294 120.400 0.084 0.000 2.032 38 K HA -0.288 4.032 4.320 0.000 0.000 0.209 38 K C 2.328 179.019 176.600 0.152 0.000 1.048 38 K CA 2.024 58.373 56.287 0.103 0.000 0.927 38 K CB -0.280 32.261 32.500 0.068 0.000 0.712 38 K HN 0.472 nan 8.250 nan 0.000 0.441 39 Q N 0.431 120.314 119.800 0.139 0.000 2.096 39 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 39 Q C 2.063 178.216 176.000 0.256 0.000 0.982 39 Q CA 1.715 57.626 55.803 0.181 0.000 0.850 39 Q CB -0.125 28.701 28.738 0.147 0.000 0.901 39 Q HN 0.370 nan 8.270 nan 0.000 0.422 40 A N -0.100 122.870 122.820 0.251 0.000 1.877 40 A HA -0.195 4.125 4.320 0.000 0.000 0.216 40 A C 2.176 179.972 177.584 0.354 0.000 1.186 40 A CA 1.861 54.113 52.037 0.359 0.000 0.620 40 A CB -0.966 18.128 19.000 0.158 0.000 0.822 40 A HN 0.457 nan 8.150 nan 0.000 0.443 41 S N -1.542 114.298 115.700 0.234 0.000 2.355 41 S HA -0.227 4.243 4.470 0.000 0.000 0.222 41 S C 2.007 176.737 174.600 0.216 0.000 1.031 41 S CA 1.806 60.126 58.200 0.200 0.000 0.993 41 S CB -0.511 62.778 63.200 0.147 0.000 0.859 41 S HN 0.780 nan 8.310 nan 0.000 0.453 42 H N 0.929 120.102 119.070 0.171 0.000 2.293 42 H HA 0.119 4.676 4.556 0.000 0.000 0.300 42 H C 1.845 177.302 175.328 0.215 0.000 1.082 42 H CA 2.086 58.263 56.048 0.215 0.000 1.308 42 H CB -0.309 29.576 29.762 0.204 0.000 1.375 42 H HN 0.341 nan 8.280 nan 0.000 0.495 43 L N -0.067 121.303 121.223 0.246 0.000 2.465 43 L HA -0.066 4.274 4.340 0.000 0.000 0.224 43 L C 2.021 178.908 176.870 0.028 0.000 1.145 43 L CA 0.270 55.189 54.840 0.132 0.000 0.834 43 L CB -0.153 41.986 42.059 0.133 0.000 0.944 43 L HN 0.327 nan 8.230 nan 0.000 0.451 44 L N 0.039 121.313 121.223 0.085 0.000 2.162 44 L HA -0.078 4.262 4.340 0.000 0.000 0.205 44 L C 2.400 179.285 176.870 0.025 0.000 1.086 44 L CA 1.617 56.491 54.840 0.057 0.000 0.778 44 L CB -0.344 41.885 42.059 0.284 0.000 0.928 44 L HN -0.021 nan 8.230 nan 0.000 0.446 45 K N -0.530 119.837 120.400 -0.054 0.000 2.031 45 K HA -0.077 4.243 4.320 0.000 0.000 0.205 45 K C -0.337 175.995 176.600 -0.447 0.000 1.049 45 K CA 1.300 57.416 56.287 -0.286 0.000 0.939 45 K CB -0.330 31.804 32.500 -0.610 0.000 0.717 45 K HN 0.304 nan 8.250 nan 0.000 0.438 46 Y N 0.865 121.091 120.300 -0.122 0.000 2.331 46 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 46 Y C -0.686 175.168 175.900 -0.078 0.000 0.992 46 Y CA -1.363 56.662 58.100 -0.126 0.000 1.121 46 Y CB 1.420 39.729 38.460 -0.251 0.000 1.184 46 Y HN -0.001 nan 8.280 nan 0.000 0.469 47 D N 1.195 121.644 120.400 0.083 0.000 2.686 47 D HA 0.178 4.819 4.640 0.000 0.000 0.249 47 D C 0.042 176.363 176.300 0.036 0.000 1.260 47 D CA -0.181 53.840 54.000 0.034 0.000 0.910 47 D CB 1.926 42.714 40.800 -0.019 0.000 1.323 47 D HN 0.512 nan 8.370 nan 0.000 0.561 48 S N 2.533 118.257 115.700 0.041 0.000 2.465 48 S HA -0.062 4.409 4.470 0.000 0.000 0.241 48 S C 1.732 176.339 174.600 0.012 0.000 1.000 48 S CA 0.772 58.992 58.200 0.034 0.000 0.964 48 S CB 0.235 63.464 63.200 0.047 0.000 0.763 48 S HN 0.602 nan 8.310 nan 0.000 0.512 49 I N -0.716 119.853 120.570 -0.002 0.000 3.718 49 I HA 0.150 4.320 4.170 0.000 0.000 0.297 49 I C 1.396 177.479 176.117 -0.056 0.000 1.220 49 I CA 0.446 61.731 61.300 -0.026 0.000 1.381 49 I CB 0.143 38.132 38.000 -0.019 0.000 1.238 49 I HN 0.144 nan 8.210 nan 0.000 0.448 50 L N 0.486 121.674 121.223 -0.058 0.000 2.477 50 L HA 0.354 4.694 4.340 0.000 0.000 0.220 50 L C 1.064 177.884 176.870 -0.083 0.000 1.106 50 L CA 0.349 55.123 54.840 -0.109 0.000 0.851 50 L CB -0.302 41.688 42.059 -0.114 0.000 0.994 50 L HN 0.407 nan 8.230 nan 0.000 0.462 51 G N -0.084 108.696 108.800 -0.032 0.000 2.728 51 G HA2 -0.215 3.745 3.960 0.000 0.000 0.294 51 G HA3 -0.215 3.745 3.960 0.000 0.000 0.294 51 G C -0.265 174.653 174.900 0.030 0.000 1.342 51 G CA -0.597 44.504 45.100 0.002 0.000 0.866 51 G HN -0.039 nan 8.290 nan 0.000 0.534 52 T N 1.351 115.941 114.554 0.059 0.000 2.870 52 T HA 0.381 4.731 4.350 0.000 0.000 0.300 52 T C 0.313 175.060 174.700 0.079 0.000 0.989 52 T CA 0.101 62.230 62.100 0.048 0.000 1.139 52 T CB 0.655 69.566 68.868 0.073 0.000 0.920 52 T HN 0.698 nan 8.240 nan 0.000 0.537 53 F N 3.862 123.721 119.950 -0.151 0.000 2.541 53 F HA 0.108 4.635 4.527 0.000 0.000 0.378 53 F C 0.754 176.487 175.800 -0.112 0.000 1.068 53 F CA -1.765 56.162 58.000 -0.123 0.000 1.199 53 F CB 0.006 38.916 39.000 -0.150 0.000 1.091 53 F HN 0.478 nan 8.300 nan 0.000 0.555 54 D N 5.148 125.556 120.400 0.014 0.000 2.608 54 D HA 0.447 5.087 4.640 0.000 0.000 0.224 54 D C -0.797 175.267 176.300 -0.394 0.000 1.123 54 D CA 0.310 54.226 54.000 -0.140 0.000 1.030 54 D CB -0.504 40.287 40.800 -0.016 0.000 1.093 54 D HN 0.646 nan 8.370 nan 0.000 0.497 55 A N 2.226 124.701 122.820 -0.575 0.000 2.597 55 A HA 0.378 4.698 4.320 0.000 0.000 0.292 55 A C -1.241 176.089 177.584 -0.423 0.000 1.057 55 A CA -0.953 50.713 52.037 -0.619 0.000 0.674 55 A CB 1.128 19.381 19.000 -1.244 0.000 1.278 55 A HN 0.199 nan 8.150 nan 0.000 0.416 56 D N 1.017 121.252 120.400 -0.274 0.000 2.336 56 D HA 0.462 5.102 4.640 0.000 0.000 0.249 56 D C -0.680 175.519 176.300 -0.168 0.000 1.213 56 D CA 0.543 54.439 54.000 -0.173 0.000 0.870 56 D CB 0.721 41.460 40.800 -0.101 0.000 1.076 56 D HN 0.307 nan 8.370 nan 0.000 0.483 57 V N 4.921 124.747 119.914 -0.147 0.000 2.495 57 V HA 0.550 4.671 4.120 0.000 0.000 0.298 57 V C 0.248 176.327 176.094 -0.026 0.000 1.031 57 V CA -0.615 61.638 62.300 -0.078 0.000 0.871 57 V CB 1.655 33.445 31.823 -0.054 0.000 0.988 57 V HN 0.473 nan 8.190 nan 0.000 0.432 58 K N 1.373 121.777 120.400 0.007 0.000 2.578 58 K HA 0.540 4.860 4.320 0.000 0.000 0.287 58 K C -0.082 176.543 176.600 0.042 0.000 1.010 58 K CA -0.732 55.574 56.287 0.031 0.000 0.889 58 K CB 2.442 34.954 32.500 0.020 0.000 1.514 58 K HN 0.777 nan 8.250 nan 0.000 0.424 59 T N -1.392 113.193 114.554 0.052 0.000 3.332 59 T HA 0.319 4.669 4.350 0.000 0.000 0.367 59 T C 1.184 175.904 174.700 0.032 0.000 1.244 59 T CA 0.039 62.167 62.100 0.048 0.000 0.977 59 T CB -0.466 68.435 68.868 0.054 0.000 1.784 59 T HN 0.732 nan 8.240 nan 0.000 0.553 60 G N 0.584 109.396 108.800 0.020 0.000 2.395 60 G HA2 -0.261 3.699 3.960 0.000 0.000 1.025 60 G HA3 -0.261 3.699 3.960 0.000 0.000 1.025 60 G C 0.336 175.249 174.900 0.020 0.000 1.416 60 G CA 0.934 46.045 45.100 0.018 0.000 0.873 60 G HN 0.824 nan 8.290 nan 0.000 0.525 61 D N -0.725 119.686 120.400 0.018 0.000 2.123 61 D HA 0.045 4.685 4.640 0.000 0.000 0.200 61 D C 2.620 178.933 176.300 0.020 0.000 0.976 61 D CA 1.995 56.007 54.000 0.019 0.000 0.831 61 D CB -0.025 40.785 40.800 0.016 0.000 0.974 61 D HN 0.441 nan 8.370 nan 0.000 0.469 62 S N -1.464 114.246 115.700 0.018 0.000 2.650 62 S HA 0.677 5.147 4.470 0.000 0.000 0.240 62 S C 0.345 174.954 174.600 0.015 0.000 1.007 62 S CA -0.446 57.765 58.200 0.017 0.000 0.984 62 S CB 0.763 63.972 63.200 0.016 0.000 0.910 62 S HN 0.195 nan 8.310 nan 0.000 0.509 63 A N 1.652 124.481 122.820 0.014 0.000 2.437 63 A HA 0.959 5.279 4.320 0.000 0.000 0.288 63 A C -0.712 176.878 177.584 0.010 0.000 1.201 63 A CA -1.111 50.932 52.037 0.009 0.000 0.795 63 A CB 1.032 20.038 19.000 0.010 0.000 1.359 63 A HN 0.893 nan 8.150 nan 0.000 0.435 64 I N -2.505 118.068 120.570 0.004 0.000 3.095 64 I HA 0.820 4.990 4.170 0.000 0.000 0.310 64 I C -0.562 175.563 176.117 0.014 0.000 1.196 64 I CA -0.672 60.637 61.300 0.015 0.000 0.985 64 I CB 2.396 40.410 38.000 0.022 0.000 1.250 64 I HN 0.712 nan 8.210 nan 0.000 0.446 65 S N 2.470 118.180 115.700 0.017 0.000 2.526 65 S HA 0.826 5.297 4.470 0.000 0.000 0.293 65 S C -1.027 173.572 174.600 -0.001 0.000 1.092 65 S CA -0.629 57.577 58.200 0.010 0.000 0.980 65 S CB 1.992 65.194 63.200 0.004 0.000 1.048 65 S HN 0.610 nan 8.310 nan 0.000 0.483 66 V N 2.751 122.662 119.914 -0.005 0.000 2.380 66 V HA 0.409 4.529 4.120 0.000 0.000 0.286 66 V C -0.742 175.321 176.094 -0.051 0.000 1.015 66 V CA -0.542 61.724 62.300 -0.057 0.000 0.834 66 V CB 0.683 32.488 31.823 -0.030 0.000 1.009 66 V HN 1.087 nan 8.190 nan 0.000 0.428 67 D N 4.464 124.813 120.400 -0.085 0.000 2.723 67 D HA -0.194 4.446 4.640 0.000 0.000 0.236 67 D C 1.349 177.646 176.300 -0.005 0.000 1.138 67 D CA 1.934 55.911 54.000 -0.039 0.000 0.676 67 D CB -1.064 39.747 40.800 0.018 0.000 1.069 67 D HN 1.320 nan 8.370 nan 0.000 0.430 68 G N -0.145 108.650 108.800 -0.010 0.000 2.336 68 G HA2 -0.384 3.576 3.960 0.000 0.000 0.233 68 G HA3 -0.384 3.576 3.960 0.000 0.000 0.233 68 G C 0.423 175.328 174.900 0.008 0.000 1.053 68 G CA 0.488 45.588 45.100 -0.000 0.000 0.625 68 G HN 0.569 nan 8.290 nan 0.000 0.511 69 K N 1.633 122.045 120.400 0.020 0.000 2.363 69 K HA 0.454 4.774 4.320 0.000 0.000 0.289 69 K C 0.433 177.045 176.600 0.021 0.000 1.063 69 K CA -0.303 56.000 56.287 0.026 0.000 0.967 69 K CB 0.384 32.912 32.500 0.046 0.000 0.987 69 K HN 0.110 nan 8.250 nan 0.000 0.473 70 V N 6.709 126.631 119.914 0.014 0.000 2.583 70 V HA 0.251 4.372 4.120 0.000 0.000 0.287 70 V C 0.470 176.570 176.094 0.010 0.000 1.051 70 V CA -0.239 62.067 62.300 0.011 0.000 1.010 70 V CB 0.874 32.702 31.823 0.009 0.000 0.988 70 V HN 0.652 nan 8.190 nan 0.000 0.478 71 I N 3.381 123.955 120.570 0.006 0.000 2.689 71 I HA 0.493 4.663 4.170 0.000 0.000 0.299 71 I C -0.297 175.816 176.117 -0.006 0.000 1.059 71 I CA -1.042 60.256 61.300 -0.003 0.000 1.055 71 I CB 2.293 40.285 38.000 -0.013 0.000 1.243 71 I HN 0.493 nan 8.210 nan 0.000 0.425 72 K N 3.452 123.851 120.400 -0.000 0.000 2.098 72 K HA 0.659 4.979 4.320 0.000 0.000 0.261 72 K C -1.456 175.145 176.600 0.002 0.000 0.987 72 K CA -0.292 56.004 56.287 0.014 0.000 0.916 72 K CB 1.475 33.999 32.500 0.040 0.000 1.039 72 K HN 0.371 nan 8.250 nan 0.000 0.455 73 V N 4.921 124.840 119.914 0.007 0.000 2.525 73 V HA 0.444 4.565 4.120 0.000 0.000 0.299 73 V C -0.734 175.375 176.094 0.025 0.000 1.034 73 V CA -0.770 61.528 62.300 -0.003 0.000 0.863 73 V CB 1.380 33.189 31.823 -0.023 0.000 0.999 73 V HN 0.706 nan 8.190 nan 0.000 0.423 74 V N 1.887 121.828 119.914 0.045 0.000 3.113 74 V HA 0.907 5.027 4.120 0.000 0.000 0.316 74 V C -0.195 175.917 176.094 0.031 0.000 1.125 74 V CA -0.650 61.668 62.300 0.031 0.000 1.026 74 V CB 2.368 34.201 31.823 0.016 0.000 1.080 74 V HN 0.698 nan 8.190 nan 0.000 0.444 75 S N 1.428 117.135 115.700 0.011 0.000 2.775 75 S HA 0.587 5.057 4.470 0.000 0.000 0.277 75 S C -1.513 173.087 174.600 0.000 0.000 1.156 75 S CA -0.362 57.851 58.200 0.023 0.000 1.081 75 S CB 0.366 63.584 63.200 0.030 0.000 1.054 75 S HN 1.023 nan 8.310 nan 0.000 0.482 76 D N 1.453 121.854 120.400 0.002 0.000 2.931 76 D HA 0.241 4.882 4.640 0.000 0.000 0.215 76 D C 0.445 176.757 176.300 0.019 0.000 1.297 76 D CA -0.450 53.539 54.000 -0.019 0.000 0.892 76 D CB 1.334 42.082 40.800 -0.086 0.000 1.642 76 D HN 0.328 nan 8.370 nan 0.000 0.560 77 R N 1.390 121.916 120.500 0.042 0.000 2.236 77 R HA 0.017 4.358 4.340 0.000 0.000 0.208 77 R C 0.581 176.942 176.300 0.101 0.000 1.036 77 R CA 0.295 56.459 56.100 0.107 0.000 1.001 77 R CB 0.178 30.537 30.300 0.097 0.000 0.896 77 R HN 0.173 nan 8.270 nan 0.000 0.464 78 N N 0.933 119.625 118.700 -0.014 0.000 2.485 78 N HA 0.108 4.848 4.740 0.000 0.000 0.243 78 N C -2.170 173.202 175.510 -0.230 0.000 0.987 78 N CA -2.242 50.748 53.050 -0.100 0.000 0.940 78 N CB 1.693 40.131 38.487 -0.081 0.000 1.122 78 N HN -0.191 nan 8.380 nan 0.000 0.509 79 P HA -0.157 nan 4.420 nan 0.000 0.218 79 P C 1.492 178.539 177.300 -0.423 0.000 1.148 79 P CA 0.878 63.666 63.100 -0.520 0.000 0.822 79 P CB 0.216 31.300 31.700 -1.026 0.000 0.784 80 V N -2.406 117.310 119.914 -0.329 0.000 2.568 80 V HA -0.222 3.898 4.120 0.000 0.000 0.253 80 V C 1.376 177.341 176.094 -0.215 0.000 1.072 80 V CA 1.996 64.159 62.300 -0.229 0.000 1.084 80 V CB -1.846 29.882 31.823 -0.158 0.000 0.676 80 V HN 0.120 nan 8.190 nan 0.000 0.469 81 N N 0.291 118.854 118.700 -0.229 0.000 2.398 81 N HA 0.320 5.060 4.740 0.000 0.000 0.188 81 N C 0.135 175.472 175.510 -0.289 0.000 1.122 81 N CA -0.228 52.699 53.050 -0.205 0.000 0.866 81 N CB 0.028 38.426 38.487 -0.148 0.000 0.970 81 N HN 0.456 nan 8.380 nan 0.000 0.462 82 L N 1.929 122.873 121.223 -0.465 0.000 2.417 82 L HA 0.209 4.549 4.340 0.000 0.000 0.268 82 L C -1.488 175.005 176.870 -0.629 0.000 1.158 82 L CA -1.477 52.898 54.840 -0.774 0.000 0.819 82 L CB 0.428 41.565 42.059 -1.538 0.000 1.112 82 L HN -0.086 nan 8.230 nan 0.000 0.458 83 P HA -0.018 nan 4.420 nan 0.000 0.235 83 P C 0.558 177.995 177.300 0.228 0.000 1.725 83 P CA 0.116 63.158 63.100 -0.096 0.000 0.894 83 P CB -0.191 31.491 31.700 -0.031 0.000 1.704 84 W N 0.310 121.625 121.300 0.026 0.000 2.381 84 W HA -0.055 4.606 4.660 0.000 0.000 0.301 84 W C 2.410 178.946 176.519 0.029 0.000 1.205 84 W CA 0.510 57.873 57.345 0.029 0.000 1.285 84 W CB -0.789 28.700 29.460 0.049 0.000 1.133 84 W HN 0.134 nan 8.180 nan 0.000 0.521 85 G N 0.615 109.585 108.800 0.284 0.000 2.404 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 85 G C 1.011 175.989 174.900 0.130 0.000 1.174 85 G CA 1.367 46.570 45.100 0.171 0.000 0.780 85 G HN 0.067 nan 8.290 nan 0.000 0.537 86 D N 0.591 121.057 120.400 0.111 0.000 2.158 86 D HA -0.089 4.551 4.640 0.000 0.000 0.197 86 D C 2.394 178.749 176.300 0.092 0.000 0.995 86 D CA 0.903 54.952 54.000 0.081 0.000 0.846 86 D CB -0.206 40.629 40.800 0.058 0.000 0.941 86 D HN 0.324 nan 8.370 nan 0.000 0.456 87 M N -0.984 118.698 119.600 0.136 0.000 2.556 87 M HA 0.133 4.613 4.480 0.000 0.000 0.245 87 M C 1.006 177.354 176.300 0.079 0.000 1.128 87 M CA 0.546 55.916 55.300 0.116 0.000 1.069 87 M CB 0.633 33.334 32.600 0.169 0.000 1.469 87 M HN 0.090 nan 8.290 nan 0.000 0.494 88 G N 1.824 110.677 108.800 0.089 0.000 2.160 88 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 88 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 88 G C -0.041 174.869 174.900 0.016 0.000 1.022 88 G CA -0.494 44.639 45.100 0.055 0.000 0.741 88 G HN 0.347 nan 8.290 nan 0.000 0.508 89 I N 1.289 121.867 120.570 0.013 0.000 2.662 89 I HA 0.077 4.248 4.170 0.000 0.000 0.285 89 I C 1.094 177.164 176.117 -0.077 0.000 1.161 89 I CA 0.060 61.293 61.300 -0.112 0.000 1.415 89 I CB 0.531 38.350 38.000 -0.302 0.000 1.385 89 I HN 0.116 nan 8.210 nan 0.000 0.552 90 D N 4.969 125.293 120.400 -0.127 0.000 2.162 90 D HA 0.032 4.672 4.640 0.000 0.000 0.205 90 D C 0.473 176.798 176.300 0.042 0.000 0.964 90 D CA 1.081 55.043 54.000 -0.064 0.000 0.847 90 D CB 0.469 40.988 40.800 -0.467 0.000 0.988 90 D HN 0.296 nan 8.370 nan 0.000 0.480 91 L N 0.671 121.823 121.223 -0.118 0.000 2.436 91 L HA 0.378 4.718 4.340 0.000 0.000 0.268 91 L C -1.408 175.310 176.870 -0.252 0.000 0.974 91 L CA -0.743 54.049 54.840 -0.080 0.000 0.826 91 L CB 2.454 44.497 42.059 -0.026 0.000 1.291 91 L HN -0.338 nan 8.230 nan 0.000 0.406 92 V N 5.913 125.661 119.914 -0.277 0.000 2.398 92 V HA 0.463 4.583 4.120 0.000 0.000 0.286 92 V C -0.124 175.790 176.094 -0.301 0.000 1.026 92 V CA -0.572 61.472 62.300 -0.426 0.000 0.868 92 V CB 1.676 33.135 31.823 -0.608 0.000 0.982 92 V HN 0.497 nan 8.190 nan 0.000 0.443 93 I N 4.274 124.648 120.570 -0.327 0.000 2.291 93 I HA 0.305 4.475 4.170 0.000 0.000 0.292 93 I C 0.505 176.508 176.117 -0.190 0.000 1.064 93 I CA -0.369 60.741 61.300 -0.315 0.000 1.269 93 I CB 0.888 38.538 38.000 -0.583 0.000 1.418 93 I HN 0.568 nan 8.210 nan 0.000 0.485 94 E N 5.260 125.410 120.200 -0.083 0.000 2.003 94 E HA 0.343 4.693 4.350 0.000 0.000 0.279 94 E C 0.806 177.456 176.600 0.083 0.000 1.132 94 E CA -0.085 56.352 56.400 0.061 0.000 0.888 94 E CB 1.079 30.875 29.700 0.161 0.000 1.056 94 E HN 0.738 nan 8.360 nan 0.000 0.399 95 G N 2.175 111.033 108.800 0.097 0.000 3.993 95 G HA2 -0.051 3.910 3.960 0.000 0.000 0.294 95 G HA3 -0.051 3.910 3.960 0.000 0.000 0.294 95 G C 1.049 176.012 174.900 0.106 0.000 1.043 95 G CA 0.230 45.384 45.100 0.090 0.000 0.839 95 G HN 0.487 nan 8.290 nan 0.000 0.516 96 T N -3.540 111.096 114.554 0.136 0.000 3.043 96 T HA 0.297 4.647 4.350 0.000 0.000 0.263 96 T C 2.111 176.804 174.700 -0.012 0.000 1.094 96 T CA 1.166 63.317 62.100 0.086 0.000 1.127 96 T CB 0.070 69.008 68.868 0.115 0.000 0.905 96 T HN 1.219 nan 8.240 nan 0.000 0.490 97 G N 0.705 109.498 108.800 -0.012 0.000 2.184 97 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 97 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 97 G C 0.887 175.701 174.900 -0.143 0.000 0.975 97 G CA 0.740 45.809 45.100 -0.053 0.000 0.642 97 G HN 1.468 nan 8.290 nan 0.000 0.536 98 V N -4.000 115.729 119.914 -0.308 0.000 3.604 98 V HA 0.667 4.787 4.120 0.000 0.000 0.277 98 V C 0.715 176.420 176.094 -0.649 0.000 1.399 98 V CA 0.332 62.308 62.300 -0.540 0.000 1.034 98 V CB -0.176 31.189 31.823 -0.763 0.000 0.824 98 V HN 0.330 nan 8.190 nan 0.000 0.439 99 F N 2.010 121.994 119.950 0.057 0.000 2.471 99 F HA 0.585 5.113 4.527 0.000 0.000 0.318 99 F C 0.989 176.831 175.800 0.070 0.000 1.308 99 F CA -0.671 57.364 58.000 0.058 0.000 1.162 99 F CB 1.207 40.255 39.000 0.080 0.000 1.383 99 F HN 0.027 nan 8.300 nan 0.000 0.552 100 V N -2.971 117.020 119.914 0.128 0.000 3.621 100 V HA 0.199 4.320 4.120 0.000 0.000 0.285 100 V C 0.361 176.507 176.094 0.088 0.000 1.346 100 V CA 0.017 62.377 62.300 0.100 0.000 1.104 100 V CB -0.574 31.278 31.823 0.048 0.000 0.913 100 V HN 0.316 nan 8.190 nan 0.000 0.432 101 D N -0.397 120.060 120.400 0.095 0.000 2.440 101 D HA 0.309 4.949 4.640 0.000 0.000 0.258 101 D C 1.116 177.466 176.300 0.083 0.000 1.092 101 D CA -0.950 53.093 54.000 0.072 0.000 1.016 101 D CB 1.172 42.005 40.800 0.055 0.000 1.141 101 D HN -0.087 nan 8.370 nan 0.000 0.552 102 R N -0.496 120.040 120.500 0.060 0.000 2.081 102 R HA -0.099 4.241 4.340 0.000 0.000 0.235 102 R C 1.036 177.368 176.300 0.052 0.000 1.131 102 R CA 1.443 57.576 56.100 0.055 0.000 0.960 102 R CB -0.158 30.164 30.300 0.036 0.000 0.856 102 R HN 0.536 nan 8.270 nan 0.000 0.436 103 D N -0.592 119.837 120.400 0.048 0.000 2.144 103 D HA -0.083 4.557 4.640 0.000 0.000 0.200 103 D C 1.817 178.143 176.300 0.044 0.000 0.978 103 D CA 1.440 55.462 54.000 0.036 0.000 0.833 103 D CB -0.328 40.491 40.800 0.032 0.000 0.961 103 D HN 0.365 nan 8.370 nan 0.000 0.470 104 G N 0.899 109.758 108.800 0.098 0.000 2.424 104 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 104 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 104 G C 1.726 176.674 174.900 0.080 0.000 1.202 104 G CA 1.090 46.292 45.100 0.170 0.000 0.793 104 G HN 0.359 nan 8.290 nan 0.000 0.534 105 A N 0.845 123.759 122.820 0.156 0.000 1.972 105 A HA 0.159 4.479 4.320 0.000 0.000 0.219 105 A C 2.634 180.281 177.584 0.104 0.000 1.169 105 A CA 1.981 54.128 52.037 0.183 0.000 0.635 105 A CB -0.957 18.166 19.000 0.206 0.000 0.810 105 A HN 0.557 nan 8.150 nan 0.000 0.446 106 G N -0.179 108.653 108.800 0.053 0.000 2.470 106 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 106 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 106 G C 1.528 176.417 174.900 -0.019 0.000 1.121 106 G CA 0.986 46.107 45.100 0.035 0.000 0.766 106 G HN 0.624 nan 8.290 nan 0.000 0.553 107 K N -0.240 120.079 120.400 -0.134 0.000 2.211 107 K HA -0.104 4.217 4.320 0.000 0.000 0.204 107 K C 2.077 178.554 176.600 -0.205 0.000 1.047 107 K CA 0.993 57.144 56.287 -0.227 0.000 0.935 107 K CB -0.196 32.068 32.500 -0.395 0.000 0.728 107 K HN 0.336 nan 8.250 nan 0.000 0.452 108 H N 0.669 119.746 119.070 0.011 0.000 2.423 108 H HA -0.024 4.532 4.556 0.000 0.000 0.297 108 H C 2.081 177.533 175.328 0.207 0.000 1.075 108 H CA 1.004 57.160 56.048 0.180 0.000 1.342 108 H CB -0.028 29.883 29.762 0.248 0.000 1.395 108 H HN 0.154 nan 8.280 nan 0.000 0.530 109 L N 0.167 121.517 121.223 0.210 0.000 2.109 109 L HA -0.142 4.198 4.340 0.000 0.000 0.207 109 L C 2.718 179.648 176.870 0.099 0.000 1.086 109 L CA 0.872 55.801 54.840 0.148 0.000 0.760 109 L CB -0.449 41.666 42.059 0.095 0.000 0.910 109 L HN 0.181 nan 8.230 nan 0.000 0.437 110 Q N 0.518 120.344 119.800 0.044 0.000 2.112 110 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 110 Q C 2.165 178.175 176.000 0.016 0.000 0.987 110 Q CA 2.003 57.810 55.803 0.007 0.000 0.858 110 Q CB -0.117 28.596 28.738 -0.043 0.000 0.905 110 Q HN 0.532 nan 8.270 nan 0.000 0.420 111 A N -1.067 121.767 122.820 0.024 0.000 2.209 111 A HA 0.201 4.521 4.320 0.000 0.000 0.212 111 A C 1.466 179.125 177.584 0.124 0.000 1.158 111 A CA 1.091 53.133 52.037 0.007 0.000 0.742 111 A CB -0.294 18.627 19.000 -0.132 0.000 0.790 111 A HN 0.647 nan 8.150 nan 0.000 0.472 112 G N -2.555 106.349 108.800 0.173 0.000 2.211 112 G HA2 0.167 4.128 3.960 0.000 0.000 0.201 112 G HA3 0.167 4.128 3.960 0.000 0.000 0.201 112 G C 0.423 175.467 174.900 0.240 0.000 0.997 112 G CA 0.066 45.281 45.100 0.190 0.000 0.652 112 G HN 1.483 nan 8.290 nan 0.000 0.500 113 A N 0.308 123.321 122.820 0.322 0.000 2.407 113 A HA 0.677 4.997 4.320 0.000 0.000 0.248 113 A C 1.231 178.912 177.584 0.162 0.000 1.082 113 A CA 1.016 53.173 52.037 0.200 0.000 0.785 113 A CB 0.370 19.449 19.000 0.131 0.000 1.020 113 A HN 0.360 nan 8.150 nan 0.000 0.489 114 K N 0.221 120.720 120.400 0.165 0.000 2.243 114 K HA 0.067 4.387 4.320 0.000 0.000 0.201 114 K C 0.548 177.237 176.600 0.150 0.000 1.051 114 K CA 0.972 57.375 56.287 0.193 0.000 0.970 114 K CB 0.171 32.882 32.500 0.351 0.000 0.755 114 K HN 0.623 nan 8.250 nan 0.000 0.465 115 K N 0.514 121.019 120.400 0.176 0.000 2.551 115 K HA 0.322 4.642 4.320 0.000 0.000 0.269 115 K C -1.849 174.803 176.600 0.086 0.000 0.949 115 K CA -0.569 55.797 56.287 0.132 0.000 0.849 115 K CB 2.449 35.072 32.500 0.205 0.000 1.411 115 K HN -0.252 nan 8.250 nan 0.000 0.432 116 V N 3.759 123.720 119.914 0.079 0.000 2.656 116 V HA 0.490 4.610 4.120 0.000 0.000 0.307 116 V C -0.765 175.361 176.094 0.053 0.000 1.051 116 V CA -0.925 61.405 62.300 0.050 0.000 0.893 116 V CB 1.667 33.558 31.823 0.113 0.000 0.999 116 V HN 0.676 nan 8.190 nan 0.000 0.426 117 L N 5.988 127.213 121.223 0.004 0.000 2.345 117 L HA 0.617 4.957 4.340 0.000 0.000 0.274 117 L C -0.701 176.177 176.870 0.015 0.000 0.999 117 L CA -0.415 54.431 54.840 0.009 0.000 0.849 117 L CB 0.935 42.967 42.059 -0.046 0.000 1.220 117 L HN 0.582 nan 8.230 nan 0.000 0.422 118 I N 3.641 124.252 120.570 0.067 0.000 2.471 118 I HA 0.071 4.241 4.170 0.000 0.000 0.286 118 I C 1.207 177.388 176.117 0.108 0.000 1.079 118 I CA -0.092 61.262 61.300 0.090 0.000 1.398 118 I CB 1.451 39.516 38.000 0.108 0.000 1.403 118 I HN 0.606 nan 8.210 nan 0.000 0.530 119 T N 3.102 117.728 114.554 0.120 0.000 3.467 119 T HA 0.637 4.987 4.350 0.000 0.000 0.232 119 T C 0.020 174.854 174.700 0.223 0.000 0.876 119 T CA -0.321 61.921 62.100 0.236 0.000 0.939 119 T CB -0.411 68.594 68.868 0.228 0.000 1.165 119 T HN 0.762 nan 8.240 nan 0.000 0.615 120 A N 0.877 123.799 122.820 0.171 0.000 2.515 120 A HA 0.748 5.068 4.320 0.000 0.000 0.292 120 A C -2.998 174.636 177.584 0.083 0.000 1.065 120 A CA -1.530 50.559 52.037 0.086 0.000 0.641 120 A CB 0.277 19.295 19.000 0.030 0.000 1.306 120 A HN 0.232 nan 8.150 nan 0.000 0.441 121 P HA 0.245 nan 4.420 nan 0.000 0.313 121 P C -0.780 176.541 177.300 0.034 0.000 1.332 121 P CA 0.242 63.363 63.100 0.036 0.000 0.777 121 P CB 0.263 31.971 31.700 0.015 0.000 1.599 122 K N -0.706 119.709 120.400 0.025 0.000 2.501 122 K HA 0.593 4.914 4.320 0.000 0.000 0.252 122 K C 0.233 176.842 176.600 0.015 0.000 0.934 122 K CA -0.111 56.186 56.287 0.016 0.000 0.797 122 K CB 1.466 33.976 32.500 0.017 0.000 1.270 122 K HN 0.819 nan 8.250 nan 0.000 0.431 123 G N 2.174 110.978 108.800 0.007 0.000 2.542 123 G HA2 -0.270 3.691 3.960 0.000 0.000 0.235 123 G HA3 -0.270 3.691 3.960 0.000 0.000 0.235 123 G C -0.811 174.089 174.900 -0.001 0.000 1.286 123 G CA -0.042 45.061 45.100 0.005 0.000 0.904 123 G HN 0.600 nan 8.290 nan 0.000 0.577 124 D N 0.916 121.316 120.400 0.000 0.000 2.551 124 D HA 0.488 5.128 4.640 0.000 0.000 0.223 124 D C 0.353 176.651 176.300 -0.002 0.000 1.144 124 D CA 0.066 54.063 54.000 -0.006 0.000 1.025 124 D CB -0.634 40.163 40.800 -0.005 0.000 1.085 124 D HN 0.528 nan 8.370 nan 0.000 0.506 125 I N 3.668 124.234 120.570 -0.008 0.000 2.447 125 I HA 0.284 4.454 4.170 0.000 0.000 0.287 125 I C -1.991 174.103 176.117 -0.039 0.000 1.023 125 I CA -2.419 58.882 61.300 0.001 0.000 1.083 125 I CB 2.179 40.193 38.000 0.023 0.000 1.245 125 I HN 0.135 nan 8.210 nan 0.000 0.434 126 P HA 0.018 nan 4.420 nan 0.000 0.260 126 P C -0.575 176.529 177.300 -0.327 0.000 1.185 126 P CA 0.208 63.197 63.100 -0.185 0.000 0.763 126 P CB 0.307 32.005 31.700 -0.004 0.000 0.776 127 T N 4.072 118.333 114.554 -0.488 0.000 2.797 127 T HA 0.507 4.857 4.350 0.000 0.000 0.279 127 T C -0.694 173.649 174.700 -0.595 0.000 0.991 127 T CA -0.037 61.846 62.100 -0.362 0.000 0.979 127 T CB 0.424 69.192 68.868 -0.166 0.000 0.943 127 T HN 0.191 nan 8.240 nan 0.000 0.444 128 Y N 0.688 121.009 120.300 0.035 0.000 2.457 128 Y HA 0.593 5.143 4.550 0.000 0.000 0.343 128 Y C -0.470 175.430 175.900 0.001 0.000 0.994 128 Y CA -1.182 56.932 58.100 0.023 0.000 1.031 128 Y CB 1.797 40.273 38.460 0.027 0.000 1.246 128 Y HN 0.303 nan 8.280 nan 0.000 0.449 129 V N 3.885 123.889 119.914 0.151 0.000 2.409 129 V HA 0.285 4.405 4.120 0.000 0.000 0.290 129 V C -0.447 175.681 176.094 0.057 0.000 1.017 129 V CA -1.056 61.286 62.300 0.069 0.000 0.841 129 V CB 1.549 33.392 31.823 0.033 0.000 1.003 129 V HN 0.611 nan 8.190 nan 0.000 0.426 130 V N 5.148 125.075 119.914 0.022 0.000 2.557 130 V HA 0.353 4.473 4.120 0.000 0.000 0.301 130 V C 1.512 177.612 176.094 0.011 0.000 1.026 130 V CA 1.899 64.202 62.300 0.005 0.000 1.137 130 V CB 0.323 32.128 31.823 -0.031 0.000 0.917 130 V HN 1.296 nan 8.190 nan 0.000 0.484 131 G N 3.437 112.248 108.800 0.018 0.000 2.194 131 G HA2 -0.215 3.745 3.960 0.000 0.000 0.236 131 G HA3 -0.215 3.745 3.960 0.000 0.000 0.236 131 G C 0.351 175.267 174.900 0.026 0.000 0.987 131 G CA 0.268 45.381 45.100 0.021 0.000 0.635 131 G HN 0.666 nan 8.290 nan 0.000 0.520 132 V N 0.226 120.160 119.914 0.032 0.000 2.948 132 V HA 0.258 4.378 4.120 0.000 0.000 0.234 132 V C 1.407 177.531 176.094 0.050 0.000 1.205 132 V CA 1.879 64.197 62.300 0.031 0.000 1.234 132 V CB 0.392 32.224 31.823 0.015 0.000 1.020 132 V HN 0.752 nan 8.190 nan 0.000 0.491 133 N N -0.063 118.690 118.700 0.087 0.000 2.286 133 N HA -0.002 4.738 4.740 0.000 0.000 0.245 133 N C 1.231 176.872 175.510 0.219 0.000 1.363 133 N CA 0.283 53.411 53.050 0.131 0.000 0.822 133 N CB 0.275 38.834 38.487 0.121 0.000 1.345 133 N HN 0.353 nan 8.380 nan 0.000 0.494 134 E N 1.745 122.033 120.200 0.147 0.000 2.265 134 E HA -0.224 4.126 4.350 0.000 0.000 0.196 134 E C 0.822 177.437 176.600 0.025 0.000 0.996 134 E CA 1.147 57.590 56.400 0.072 0.000 0.832 134 E CB -0.194 29.503 29.700 -0.005 0.000 0.756 134 E HN 0.600 nan 8.360 nan 0.000 0.491 135 E N 0.422 120.657 120.200 0.058 0.000 2.333 135 E HA -0.072 4.278 4.350 0.000 0.000 0.198 135 E C 1.799 178.434 176.600 0.057 0.000 1.007 135 E CA 0.789 57.217 56.400 0.046 0.000 0.845 135 E CB -0.201 29.523 29.700 0.041 0.000 0.766 135 E HN 0.524 nan 8.360 nan 0.000 0.507 136 G N 0.236 109.107 108.800 0.119 0.000 2.712 136 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 136 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 136 G C 0.247 175.235 174.900 0.147 0.000 1.142 136 G CA -0.323 44.880 45.100 0.172 0.000 0.789 136 G HN 0.195 nan 8.290 nan 0.000 0.535 137 Y N 3.002 123.155 120.300 -0.245 0.000 2.497 137 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 137 Y C 0.428 176.228 175.900 -0.166 0.000 1.199 137 Y CA -0.168 57.631 58.100 -0.501 0.000 1.425 137 Y CB 0.782 38.725 38.460 -0.861 0.000 1.291 137 Y HN 0.043 nan 8.280 nan 0.000 0.562 138 T N 1.606 115.502 114.554 -1.097 0.000 2.909 138 T HA 0.161 4.511 4.350 0.000 0.000 0.299 138 T C 0.205 174.317 174.700 -0.979 0.000 1.073 138 T CA -0.696 60.945 62.100 -0.766 0.000 0.999 138 T CB 1.116 69.788 68.868 -0.327 0.000 1.098 138 T HN 0.813 nan 8.240 nan 0.000 0.477 139 H N 2.146 120.830 119.070 -0.643 0.000 2.518 139 H HA 0.117 4.673 4.556 0.000 0.000 0.292 139 H C 2.030 177.138 175.328 -0.367 0.000 1.068 139 H CA 1.863 57.631 56.048 -0.466 0.000 1.275 139 H CB -0.349 29.195 29.762 -0.363 0.000 1.375 139 H HN 0.801 nan 8.280 nan 0.000 0.563 140 A N -0.223 122.369 122.820 -0.380 0.000 2.066 140 A HA -0.057 4.263 4.320 0.000 0.000 0.218 140 A C 0.702 178.132 177.584 -0.257 0.000 1.157 140 A CA 0.658 52.517 52.037 -0.298 0.000 0.670 140 A CB -0.004 18.891 19.000 -0.175 0.000 0.804 140 A HN 0.363 nan 8.150 nan 0.000 0.453 141 D N 0.928 121.181 120.400 -0.245 0.000 2.363 141 D HA 0.138 4.778 4.640 0.000 0.000 0.263 141 D C 1.446 177.706 176.300 -0.066 0.000 1.258 141 D CA 0.972 54.924 54.000 -0.081 0.000 0.907 141 D CB 1.163 42.001 40.800 0.064 0.000 1.107 141 D HN 0.457 nan 8.370 nan 0.000 0.495 142 T N 0.028 114.550 114.554 -0.053 0.000 3.014 142 T HA 0.068 4.418 4.350 0.000 0.000 0.263 142 T C 1.100 175.825 174.700 0.041 0.000 1.078 142 T CA 0.408 62.487 62.100 -0.035 0.000 1.135 142 T CB 0.371 69.222 68.868 -0.029 0.000 0.895 142 T HN 0.297 nan 8.240 nan 0.000 0.480 143 I N 2.256 122.866 120.570 0.068 0.000 2.478 143 I HA 0.547 4.717 4.170 0.000 0.000 0.287 143 I C -0.744 175.450 176.117 0.129 0.000 1.042 143 I CA -1.468 59.890 61.300 0.096 0.000 1.067 143 I CB 2.199 40.249 38.000 0.084 0.000 1.233 143 I HN 0.278 nan 8.210 nan 0.000 0.431 144 I N 1.929 122.590 120.570 0.152 0.000 2.934 144 I HA 0.756 4.926 4.170 0.000 0.000 0.306 144 I C -0.693 175.508 176.117 0.140 0.000 1.110 144 I CA -0.560 60.859 61.300 0.198 0.000 1.019 144 I CB 2.354 40.556 38.000 0.337 0.000 1.227 144 I HN 0.488 nan 8.210 nan 0.000 0.434 145 S N 1.963 117.737 115.700 0.124 0.000 2.503 145 S HA 0.416 4.887 4.470 0.000 0.000 0.301 145 S C -0.173 174.496 174.600 0.114 0.000 1.087 145 S CA -0.584 57.674 58.200 0.096 0.000 1.042 145 S CB 1.440 64.672 63.200 0.054 0.000 1.043 145 S HN 0.800 nan 8.310 nan 0.000 0.489 146 N N 2.577 121.353 118.700 0.127 0.000 2.251 146 N HA 0.465 5.205 4.740 0.000 0.000 0.217 146 N C 0.391 176.016 175.510 0.191 0.000 1.124 146 N CA 0.689 53.805 53.050 0.110 0.000 0.843 146 N CB 0.081 38.569 38.487 0.001 0.000 1.024 146 N HN 1.032 nan 8.380 nan 0.000 0.501 147 A N -0.696 122.224 122.820 0.167 0.000 6.226 147 A HA -0.163 4.157 4.320 0.000 0.000 0.254 147 A C 0.378 178.098 177.584 0.226 0.000 2.160 147 A CA 0.592 52.719 52.037 0.151 0.000 0.705 147 A CB -2.058 17.008 19.000 0.111 0.000 1.036 147 A HN 0.769 nan 8.150 nan 0.000 0.366 148 S N -1.500 114.278 115.700 0.131 0.000 2.730 148 S HA 0.511 4.981 4.470 0.000 0.000 0.284 148 S C 1.526 176.174 174.600 0.080 0.000 1.153 148 S CA 0.188 58.399 58.200 0.018 0.000 0.995 148 S CB 0.822 64.019 63.200 -0.005 0.000 1.058 148 S HN 2.362 nan 8.310 nan 0.000 0.552 149 C N -0.311 118.948 119.300 -0.069 0.000 2.429 149 C HA -0.009 4.451 4.460 0.000 0.000 0.277 149 C C 2.565 177.651 174.990 0.161 0.000 1.262 149 C CA 1.155 60.284 59.018 0.185 0.000 1.733 149 C CB -2.306 25.578 27.740 0.239 0.000 2.010 149 C HN 0.895 nan 8.230 nan 0.000 0.483 150 T N 1.350 115.987 114.554 0.139 0.000 2.788 150 T HA -0.124 4.227 4.350 0.000 0.000 0.268 150 T C 1.846 176.450 174.700 -0.160 0.000 1.044 150 T CA 2.322 64.371 62.100 -0.085 0.000 1.139 150 T CB -0.670 68.264 68.868 0.110 0.000 0.867 150 T HN 0.701 nan 8.240 nan 0.000 0.454 151 T N 2.019 116.543 114.554 -0.050 0.000 2.821 151 T HA -0.063 4.287 4.350 0.000 0.000 0.267 151 T C 1.928 176.584 174.700 -0.074 0.000 1.046 151 T CA 1.097 63.160 62.100 -0.062 0.000 1.139 151 T CB -0.396 68.467 68.868 -0.009 0.000 0.871 151 T HN 0.368 nan 8.240 nan 0.000 0.454 152 N N -0.040 118.654 118.700 -0.010 0.000 2.381 152 N HA -0.026 4.714 4.740 0.000 0.000 0.182 152 N C 1.899 177.364 175.510 -0.074 0.000 1.025 152 N CA 0.556 53.608 53.050 0.004 0.000 0.888 152 N CB -0.226 38.334 38.487 0.122 0.000 0.965 152 N HN 0.415 nan 8.380 nan 0.000 0.438 153 C N -0.784 118.388 119.300 -0.214 0.000 2.519 153 C HA 0.235 4.695 4.460 0.000 0.000 0.281 153 C C 2.314 177.195 174.990 -0.182 0.000 1.331 153 C CA -0.051 58.805 59.018 -0.270 0.000 1.725 153 C CB -1.008 26.224 27.740 -0.847 0.000 2.079 153 C HN 0.393 nan 8.230 nan 0.000 0.496 154 L N 2.137 123.176 121.223 -0.307 0.000 2.023 154 L HA 0.181 4.521 4.340 0.000 0.000 0.205 154 L C 2.788 179.250 176.870 -0.679 0.000 1.073 154 L CA 2.447 56.955 54.840 -0.554 0.000 0.745 154 L CB -1.112 40.725 42.059 -0.369 0.000 0.900 154 L HN 0.383 nan 8.230 nan 0.000 0.435 155 A N 0.122 122.735 122.820 -0.344 0.000 1.884 155 A HA -0.209 4.111 4.320 0.000 0.000 0.219 155 A C 0.094 177.553 177.584 -0.207 0.000 1.197 155 A CA 2.411 54.305 52.037 -0.239 0.000 0.637 155 A CB -2.221 16.707 19.000 -0.121 0.000 0.827 155 A HN 0.414 nan 8.150 nan 0.000 0.450 156 P HA -0.203 nan 4.420 nan 0.000 0.215 156 P C 1.456 178.769 177.300 0.022 0.000 1.163 156 P CA 1.821 64.902 63.100 -0.031 0.000 0.894 156 P CB -0.276 31.434 31.700 0.018 0.000 0.791 157 F N -2.384 117.534 119.950 -0.053 0.000 2.615 157 F HA 0.090 4.617 4.527 0.000 0.000 0.297 157 F C 1.590 177.478 175.800 0.147 0.000 1.124 157 F CA 0.356 58.347 58.000 -0.015 0.000 1.451 157 F CB -1.575 37.177 39.000 -0.413 0.000 1.103 157 F HN -0.298 nan 8.300 nan 0.000 0.569 158 V N 1.261 120.958 119.914 -0.362 0.000 2.453 158 V HA -0.225 3.895 4.120 0.000 0.000 0.247 158 V C 2.677 178.772 176.094 0.002 0.000 1.048 158 V CA 2.074 64.267 62.300 -0.178 0.000 1.049 158 V CB -0.655 30.987 31.823 -0.301 0.000 0.672 158 V HN 0.433 nan 8.190 nan 0.000 0.457 159 K N 0.043 120.436 120.400 -0.013 0.000 2.057 159 K HA -0.165 4.156 4.320 0.000 0.000 0.207 159 K C 2.003 178.645 176.600 0.069 0.000 1.049 159 K CA 1.695 57.995 56.287 0.021 0.000 0.931 159 K CB -0.142 32.367 32.500 0.014 0.000 0.714 159 K HN 0.335 nan 8.250 nan 0.000 0.440 160 V N 1.530 121.538 119.914 0.156 0.000 2.358 160 V HA -0.222 3.898 4.120 0.000 0.000 0.246 160 V C 2.278 178.461 176.094 0.148 0.000 1.047 160 V CA 1.455 63.863 62.300 0.180 0.000 1.035 160 V CB -0.333 31.713 31.823 0.371 0.000 0.658 160 V HN 0.310 nan 8.190 nan 0.000 0.452 161 L N -0.010 121.392 121.223 0.298 0.000 2.056 161 L HA -0.187 4.153 4.340 0.000 0.000 0.207 161 L C 2.380 179.373 176.870 0.205 0.000 1.078 161 L CA 1.938 56.997 54.840 0.365 0.000 0.749 161 L CB -0.578 41.724 42.059 0.404 0.000 0.901 161 L HN 0.377 nan 8.230 nan 0.000 0.433 162 D N -0.488 119.978 120.400 0.109 0.000 2.117 162 D HA -0.251 4.389 4.640 0.000 0.000 0.198 162 D C 2.216 178.505 176.300 -0.017 0.000 0.982 162 D CA 1.186 55.216 54.000 0.051 0.000 0.828 162 D CB 0.050 40.868 40.800 0.029 0.000 0.967 162 D HN 0.279 nan 8.370 nan 0.000 0.464 163 Q N -0.115 119.653 119.800 -0.053 0.000 2.079 163 Q HA -0.197 4.144 4.340 0.000 0.000 0.200 163 Q C 1.721 177.589 176.000 -0.220 0.000 0.974 163 Q CA 1.263 57.004 55.803 -0.103 0.000 0.840 163 Q CB -0.005 28.684 28.738 -0.082 0.000 0.898 163 Q HN 0.010 nan 8.270 nan 0.000 0.430 164 K N -0.866 119.283 120.400 -0.419 0.000 2.243 164 K HA 0.025 4.345 4.320 0.000 0.000 0.201 164 K C 0.883 176.876 176.600 -1.013 0.000 1.051 164 K CA 0.996 56.778 56.287 -0.842 0.000 0.970 164 K CB 0.283 31.976 32.500 -1.344 0.000 0.755 164 K HN 0.269 nan 8.250 nan 0.000 0.465 165 F N -1.724 118.203 119.950 -0.038 0.000 2.876 165 F HA 0.365 4.893 4.527 0.001 0.000 0.344 165 F C 0.439 176.229 175.800 -0.017 0.000 1.029 165 F CA -0.223 57.756 58.000 -0.035 0.000 1.154 165 F CB 0.574 39.544 39.000 -0.050 0.000 1.040 165 F HN -0.092 nan 8.300 nan 0.000 0.576 166 G N 2.767 111.633 108.800 0.110 0.000 3.414 166 G HA2 -0.230 3.730 3.960 0.000 0.000 0.504 166 G HA3 -0.230 3.730 3.960 0.000 0.000 0.504 166 G C -0.542 174.414 174.900 0.093 0.000 0.936 166 G CA -0.726 44.419 45.100 0.075 0.000 0.748 166 G HN 0.253 nan 8.290 nan 0.000 0.408 167 I N 3.214 123.830 120.570 0.076 0.000 2.396 167 I HA 0.211 4.381 4.170 0.000 0.000 0.289 167 I C 1.777 177.919 176.117 0.041 0.000 1.056 167 I CA -0.634 60.706 61.300 0.065 0.000 1.365 167 I CB 0.881 38.915 38.000 0.058 0.000 1.407 167 I HN 0.481 nan 8.210 nan 0.000 0.509 168 I N 5.735 126.327 120.570 0.037 0.000 2.429 168 I HA -0.021 4.149 4.170 0.000 0.000 0.247 168 I C 0.868 176.996 176.117 0.019 0.000 1.099 168 I CA 0.887 62.202 61.300 0.025 0.000 1.422 168 I CB -0.048 37.965 38.000 0.023 0.000 1.112 168 I HN 0.620 nan 8.210 nan 0.000 0.430 169 K N 0.469 120.881 120.400 0.020 0.000 2.658 169 K HA 0.615 4.935 4.320 0.000 0.000 0.293 169 K C -1.095 175.515 176.600 0.017 0.000 1.026 169 K CA -0.659 55.637 56.287 0.014 0.000 0.871 169 K CB 1.902 34.408 32.500 0.010 0.000 1.524 169 K HN 0.068 nan 8.250 nan 0.000 0.400 170 G N -0.260 108.547 108.800 0.013 0.000 2.506 170 G HA2 0.493 4.454 3.960 0.000 0.000 0.292 170 G HA3 0.493 4.454 3.960 0.000 0.000 0.292 170 G C -1.810 173.097 174.900 0.010 0.000 1.425 170 G CA -0.166 44.944 45.100 0.016 0.000 0.788 170 G HN 0.660 nan 8.290 nan 0.000 0.490 171 T N -0.511 114.051 114.554 0.014 0.000 2.896 171 T HA 0.710 5.060 4.350 0.000 0.000 0.297 171 T C -0.772 173.938 174.700 0.016 0.000 1.108 171 T CA -0.540 61.566 62.100 0.010 0.000 1.004 171 T CB 1.549 70.422 68.868 0.008 0.000 1.159 171 T HN 1.020 nan 8.240 nan 0.000 0.499 172 M N 2.535 122.142 119.600 0.012 0.000 2.531 172 M HA 0.611 5.092 4.480 0.000 0.000 0.286 172 M C -1.874 174.437 176.300 0.019 0.000 1.232 172 M CA -0.320 54.992 55.300 0.019 0.000 0.877 172 M CB 2.186 34.794 32.600 0.015 0.000 1.726 172 M HN 0.647 nan 8.290 nan 0.000 0.463 173 T N 2.015 116.583 114.554 0.024 0.000 2.928 173 T HA 0.392 4.742 4.350 0.000 0.000 0.296 173 T C -1.001 173.724 174.700 0.041 0.000 1.000 173 T CA -0.363 61.753 62.100 0.026 0.000 0.989 173 T CB 1.575 70.450 68.868 0.012 0.000 1.005 173 T HN 0.700 nan 8.240 nan 0.000 0.442 174 T N 2.367 116.964 114.554 0.071 0.000 2.770 174 T HA 0.439 4.789 4.350 0.000 0.000 0.283 174 T C -0.198 174.568 174.700 0.110 0.000 0.988 174 T CA -0.363 61.810 62.100 0.122 0.000 0.957 174 T CB 0.463 69.471 68.868 0.233 0.000 0.930 174 T HN 0.484 nan 8.240 nan 0.000 0.443 175 T N 6.245 120.833 114.554 0.056 0.000 2.794 175 T HA 0.223 4.573 4.350 0.000 0.000 0.304 175 T C -0.406 174.320 174.700 0.043 0.000 0.973 175 T CA -0.316 61.807 62.100 0.039 0.000 0.972 175 T CB -0.360 68.500 68.868 -0.013 0.000 0.952 175 T HN 0.543 nan 8.240 nan 0.000 0.509 176 H N 1.967 121.027 119.070 -0.017 0.000 2.472 176 H HA 0.419 4.975 4.556 0.000 0.000 0.338 176 H C 0.056 175.349 175.328 -0.059 0.000 1.133 176 H CA -0.455 55.563 56.048 -0.049 0.000 1.216 176 H CB 1.461 31.220 29.762 -0.004 0.000 1.497 176 H HN 0.435 nan 8.280 nan 0.000 0.500 177 S N 3.289 118.943 115.700 -0.077 0.000 2.579 177 S HA 0.049 4.519 4.470 0.000 0.000 0.275 177 S C -0.363 174.306 174.600 0.114 0.000 1.345 177 S CA -0.400 57.741 58.200 -0.099 0.000 1.031 177 S CB 0.012 63.048 63.200 -0.273 0.000 0.892 177 S HN 0.474 nan 8.310 nan 0.000 0.529 178 Y N 0.403 120.769 120.300 0.110 0.000 2.335 178 Y HA 0.550 5.100 4.550 0.000 0.000 0.348 178 Y C 0.730 176.683 175.900 0.088 0.000 1.280 178 Y CA -0.898 57.252 58.100 0.084 0.000 1.504 178 Y CB -0.421 38.063 38.460 0.041 0.000 1.366 178 Y HN 0.600 nan 8.280 nan 0.000 0.621 179 T N -3.190 111.545 114.554 0.302 0.000 2.883 179 T HA 0.482 4.832 4.350 0.000 0.000 0.296 179 T C 0.934 175.732 174.700 0.164 0.000 1.117 179 T CA -0.567 61.654 62.100 0.201 0.000 1.006 179 T CB 1.242 70.174 68.868 0.106 0.000 1.191 179 T HN 0.979 nan 8.240 nan 0.000 0.508 180 G N -0.090 108.783 108.800 0.121 0.000 2.537 180 G HA2 -0.188 3.773 3.960 0.000 0.000 0.220 180 G HA3 -0.188 3.773 3.960 0.000 0.000 0.220 180 G C 0.896 175.837 174.900 0.069 0.000 1.111 180 G CA 1.118 46.269 45.100 0.085 0.000 0.748 180 G HN 0.906 nan 8.290 nan 0.000 0.564 181 D N -0.776 119.670 120.400 0.078 0.000 2.317 181 D HA 0.036 4.677 4.640 0.000 0.000 0.211 181 D C 1.546 177.950 176.300 0.172 0.000 0.966 181 D CA 0.235 54.297 54.000 0.103 0.000 0.876 181 D CB 0.123 40.984 40.800 0.102 0.000 0.927 181 D HN 0.379 nan 8.370 nan 0.000 0.519 182 Q N -0.037 119.825 119.800 0.102 0.000 2.249 182 Q HA 0.360 4.701 4.340 0.000 0.000 0.226 182 Q C -0.210 175.815 176.000 0.042 0.000 0.983 182 Q CA -0.673 55.163 55.803 0.054 0.000 0.930 182 Q CB 1.083 29.826 28.738 0.009 0.000 1.193 182 Q HN -0.023 nan 8.270 nan 0.000 0.508 183 R N 1.243 121.751 120.500 0.013 0.000 2.407 183 R HA 0.137 4.477 4.340 0.000 0.000 0.303 183 R C 0.736 176.999 176.300 -0.063 0.000 0.981 183 R CA -0.396 55.703 56.100 -0.002 0.000 0.905 183 R CB 1.009 31.324 30.300 0.025 0.000 1.099 183 R HN 0.569 nan 8.270 nan 0.000 0.459 184 L N 2.711 123.892 121.223 -0.070 0.000 2.017 184 L HA 0.009 4.349 4.340 0.000 0.000 0.208 184 L C 0.278 177.101 176.870 -0.080 0.000 1.073 184 L CA 2.030 56.807 54.840 -0.104 0.000 0.745 184 L CB -0.006 42.007 42.059 -0.077 0.000 0.894 184 L HN 0.435 nan 8.230 nan 0.000 0.432 185 L N -0.628 120.567 121.223 -0.048 0.000 2.371 185 L HA 0.321 4.661 4.340 0.000 0.000 0.262 185 L C -0.753 176.103 176.870 -0.023 0.000 1.006 185 L CA -1.333 53.486 54.840 -0.035 0.000 0.818 185 L CB 1.516 43.559 42.059 -0.026 0.000 1.354 185 L HN -0.184 nan 8.230 nan 0.000 0.415 186 D N 2.408 122.796 120.400 -0.020 0.000 2.819 186 D HA 0.266 4.906 4.640 0.000 0.000 0.236 186 D C -0.100 176.199 176.300 -0.002 0.000 1.181 186 D CA 0.845 54.838 54.000 -0.012 0.000 0.855 186 D CB 0.446 41.239 40.800 -0.011 0.000 1.146 186 D HN 0.648 nan 8.370 nan 0.000 0.540 187 A N 1.984 124.809 122.820 0.010 0.000 2.588 187 A HA 0.626 4.947 4.320 0.000 0.000 0.290 187 A C 0.257 177.866 177.584 0.041 0.000 1.136 187 A CA -0.744 51.304 52.037 0.018 0.000 0.681 187 A CB 1.036 20.045 19.000 0.015 0.000 1.282 187 A HN 0.326 nan 8.150 nan 0.000 0.421 191 R N 0.907 121.476 120.500 0.116 0.000 2.127 191 R HA -0.085 4.255 4.340 0.000 0.000 0.238 191 R C 0.257 176.673 176.300 0.194 0.000 1.134 191 R CA 1.116 57.284 56.100 0.114 0.000 0.975 191 R CB -0.337 29.980 30.300 0.029 0.000 0.865 191 R HN 0.516 nan 8.270 nan 0.000 0.447 192 D N 0.726 121.374 120.400 0.413 0.000 2.411 192 D HA 0.016 4.656 4.640 0.000 0.000 0.225 192 D C 1.084 177.366 176.300 -0.030 0.000 1.156 192 D CA -0.089 53.970 54.000 0.098 0.000 0.874 192 D CB 0.523 41.297 40.800 -0.042 0.000 1.034 192 D HN 0.017 nan 8.370 nan 0.000 0.502 193 L N 3.319 124.539 121.223 -0.004 0.000 2.447 193 L HA -0.139 4.201 4.340 0.000 0.000 0.225 193 L C 2.323 179.157 176.870 -0.061 0.000 1.148 193 L CA 0.784 55.612 54.840 -0.019 0.000 0.808 193 L CB -0.077 41.979 42.059 -0.006 0.000 0.928 193 L HN 0.290 nan 8.230 nan 0.000 0.448 194 R N -0.419 120.023 120.500 -0.097 0.000 2.105 194 R HA 0.054 4.394 4.340 0.000 0.000 0.214 194 R C 2.062 178.265 176.300 -0.161 0.000 1.091 194 R CA 0.212 56.253 56.100 -0.099 0.000 1.007 194 R CB -0.100 30.155 30.300 -0.075 0.000 0.912 194 R HN 0.287 nan 8.270 nan 0.000 0.450 195 R N 0.892 121.211 120.500 -0.303 0.000 2.328 195 R HA 0.045 4.385 4.340 0.000 0.000 0.207 195 R C 1.759 177.828 176.300 -0.385 0.000 1.056 195 R CA 0.755 56.594 56.100 -0.436 0.000 1.016 195 R CB -0.030 29.769 30.300 -0.835 0.000 0.872 195 R HN 0.156 nan 8.270 nan 0.000 0.471 196 A N 0.990 123.663 122.820 -0.245 0.000 2.123 196 A HA 0.014 4.335 4.320 0.000 0.000 0.214 196 A C 0.581 178.139 177.584 -0.043 0.000 1.152 196 A CA 0.331 52.333 52.037 -0.058 0.000 0.728 196 A CB 0.143 19.150 19.000 0.012 0.000 0.814 196 A HN 0.005 nan 8.150 nan 0.000 0.464 197 R N -0.003 120.457 120.500 -0.066 0.000 2.459 197 R HA 0.481 4.821 4.340 0.000 0.000 0.281 197 R C 0.259 176.528 176.300 -0.051 0.000 1.050 197 R CA 0.107 56.179 56.100 -0.046 0.000 1.055 197 R CB -0.010 30.265 30.300 -0.041 0.000 1.045 197 R HN 0.211 nan 8.270 nan 0.000 0.495 198 A N 2.061 124.854 122.820 -0.044 0.000 2.547 198 A HA 0.034 4.354 4.320 0.000 0.000 0.269 198 A C 1.459 179.001 177.584 -0.071 0.000 1.041 198 A CA 0.895 52.897 52.037 -0.058 0.000 0.855 198 A CB -0.340 18.633 19.000 -0.045 0.000 0.934 198 A HN 0.862 nan 8.150 nan 0.000 0.521 199 A N 2.227 124.977 122.820 -0.116 0.000 1.969 199 A HA -0.100 4.220 4.320 0.000 0.000 0.218 199 A C 1.891 179.408 177.584 -0.111 0.000 1.169 199 A CA 1.879 53.839 52.037 -0.128 0.000 0.635 199 A CB -0.585 18.278 19.000 -0.228 0.000 0.810 199 A HN 0.968 nan 8.150 nan 0.000 0.445 200 C N -0.810 118.391 119.300 -0.165 0.000 2.618 200 C HA 0.324 4.784 4.460 0.000 0.000 0.264 200 C C 1.954 176.950 174.990 0.010 0.000 1.334 200 C CA 0.040 59.027 59.018 -0.051 0.000 1.731 200 C CB -1.330 26.355 27.740 -0.092 0.000 1.852 200 C HN 0.579 nan 8.230 nan 0.000 0.566 201 L N 0.233 121.450 121.223 -0.010 0.000 2.590 201 L HA 0.218 4.559 4.340 0.000 0.000 0.227 201 L C -0.037 176.839 176.870 0.011 0.000 1.099 201 L CA 0.579 55.420 54.840 0.002 0.000 0.872 201 L CB -0.319 41.734 42.059 -0.011 0.000 1.088 201 L HN 0.354 nan 8.230 nan 0.000 0.479 202 N N -0.712 117.997 118.700 0.015 0.000 2.509 202 N HA 0.514 5.254 4.740 0.000 0.000 0.280 202 N C -1.053 174.476 175.510 0.032 0.000 1.306 202 N CA -0.624 52.436 53.050 0.017 0.000 0.782 202 N CB 2.250 40.738 38.487 0.002 0.000 1.493 202 N HN -0.109 nan 8.380 nan 0.000 0.498 203 I N 1.431 122.016 120.570 0.025 0.000 2.307 203 I HA 0.286 4.456 4.170 0.000 0.000 0.289 203 I C -0.867 175.260 176.117 0.016 0.000 1.021 203 I CA -0.710 60.607 61.300 0.029 0.000 1.224 203 I CB 0.930 38.944 38.000 0.024 0.000 1.376 203 I HN 0.130 nan 8.210 nan 0.000 0.470 204 V N 9.007 128.931 119.914 0.017 0.000 2.311 204 V HA 0.298 4.418 4.120 0.000 0.000 0.275 204 V C -2.249 173.839 176.094 -0.009 0.000 1.022 204 V CA -1.813 60.484 62.300 -0.005 0.000 0.830 204 V CB 0.987 32.800 31.823 -0.018 0.000 1.012 204 V HN 0.536 nan 8.190 nan 0.000 0.452 205 P HA 0.395 nan 4.420 nan 0.000 0.275 205 P C -0.208 177.076 177.300 -0.028 0.000 1.228 205 P CA 0.245 63.337 63.100 -0.013 0.000 0.786 205 P CB 0.937 32.631 31.700 -0.010 0.000 0.927 206 T N 0.257 114.795 114.554 -0.027 0.000 2.840 206 T HA 0.453 4.804 4.350 0.000 0.000 0.317 206 T C -0.680 174.004 174.700 -0.027 0.000 1.401 206 T CA -0.547 61.530 62.100 -0.039 0.000 1.028 206 T CB 0.469 69.300 68.868 -0.062 0.000 1.317 206 T HN 0.335 nan 8.240 nan 0.000 0.495 207 S N 1.537 117.222 115.700 -0.025 0.000 2.593 207 S HA 0.629 5.099 4.470 0.000 0.000 0.269 207 S C 0.120 174.707 174.600 -0.021 0.000 1.334 207 S CA -0.276 57.913 58.200 -0.017 0.000 1.015 207 S CB 1.209 64.402 63.200 -0.012 0.000 0.912 207 S HN 0.973 nan 8.310 nan 0.000 0.541 208 T N -0.656 113.890 114.554 -0.014 0.000 2.956 208 T HA 0.609 4.959 4.350 0.000 0.000 0.312 208 T C 0.600 175.294 174.700 -0.011 0.000 1.151 208 T CA -0.169 61.923 62.100 -0.014 0.000 1.024 208 T CB 1.147 70.013 68.868 -0.002 0.000 1.140 208 T HN 0.884 nan 8.240 nan 0.000 0.473 209 G N 1.186 109.979 108.800 -0.012 0.000 3.126 209 G HA2 0.417 4.378 3.960 0.000 0.000 0.224 209 G HA3 0.417 4.378 3.960 0.000 0.000 0.224 209 G C 1.567 176.457 174.900 -0.015 0.000 1.142 209 G CA 0.637 45.730 45.100 -0.013 0.000 0.759 209 G HN 1.037 nan 8.290 nan 0.000 0.550 210 A N 1.405 124.217 122.820 -0.014 0.000 1.958 210 A HA 0.041 4.362 4.320 0.000 0.000 0.221 210 A C 2.730 180.292 177.584 -0.037 0.000 1.178 210 A CA 2.478 54.501 52.037 -0.023 0.000 0.642 210 A CB -0.636 18.353 19.000 -0.018 0.000 0.816 210 A HN 0.762 nan 8.150 nan 0.000 0.453 211 A N 0.685 123.487 122.820 -0.030 0.000 1.877 211 A HA -0.176 4.145 4.320 0.000 0.000 0.216 211 A C 2.124 179.689 177.584 -0.033 0.000 1.186 211 A CA 2.026 54.042 52.037 -0.033 0.000 0.620 211 A CB -0.496 18.491 19.000 -0.022 0.000 0.822 211 A HN 0.748 nan 8.150 nan 0.000 0.443 212 K N -0.562 119.823 120.400 -0.026 0.000 2.155 212 K HA 0.193 4.513 4.320 0.000 0.000 0.203 212 K C 1.982 178.564 176.600 -0.030 0.000 1.052 212 K CA 1.169 57.441 56.287 -0.025 0.000 0.948 212 K CB -0.429 32.059 32.500 -0.019 0.000 0.728 212 K HN 0.233 nan 8.250 nan 0.000 0.448 213 A N 1.760 124.562 122.820 -0.030 0.000 1.972 213 A HA -0.054 4.266 4.320 0.000 0.000 0.219 213 A C 2.354 179.913 177.584 -0.042 0.000 1.169 213 A CA 1.344 53.361 52.037 -0.033 0.000 0.635 213 A CB -0.679 18.307 19.000 -0.024 0.000 0.810 213 A HN 0.147 nan 8.150 nan 0.000 0.446 214 V N -0.162 119.721 119.914 -0.051 0.000 2.392 214 V HA -0.278 3.842 4.120 0.000 0.000 0.249 214 V C 3.014 179.077 176.094 -0.053 0.000 1.059 214 V CA 1.909 64.170 62.300 -0.065 0.000 1.051 214 V CB -1.123 30.647 31.823 -0.088 0.000 0.658 214 V HN 0.617 nan 8.190 nan 0.000 0.455 215 A N -0.598 122.196 122.820 -0.043 0.000 2.019 215 A HA -0.125 4.195 4.320 0.000 0.000 0.219 215 A C 2.207 179.770 177.584 -0.036 0.000 1.164 215 A CA 1.474 53.490 52.037 -0.035 0.000 0.644 215 A CB -0.452 18.531 19.000 -0.028 0.000 0.805 215 A HN 0.517 nan 8.150 nan 0.000 0.449 216 L N -0.268 120.929 121.223 -0.042 0.000 2.046 216 L HA -0.150 4.190 4.340 0.000 0.000 0.208 216 L C 2.464 179.299 176.870 -0.058 0.000 1.077 216 L CA 1.688 56.496 54.840 -0.053 0.000 0.747 216 L CB -0.321 41.700 42.059 -0.063 0.000 0.896 216 L HN 0.475 nan 8.230 nan 0.000 0.432 217 V N -3.951 115.934 119.914 -0.049 0.000 3.590 217 V HA 0.144 4.265 4.120 0.000 0.000 0.265 217 V C 0.843 176.925 176.094 -0.019 0.000 1.239 217 V CA 0.156 62.436 62.300 -0.034 0.000 1.117 217 V CB 0.101 31.910 31.823 -0.024 0.000 0.818 217 V HN 0.196 nan 8.190 nan 0.000 0.451 218 L N 0.894 122.101 121.223 -0.027 0.000 2.481 218 L HA 0.434 4.774 4.340 0.000 0.000 0.255 218 L C -1.965 174.893 176.870 -0.021 0.000 1.192 218 L CA -1.384 53.443 54.840 -0.022 0.000 0.924 218 L CB 1.905 43.945 42.059 -0.031 0.000 1.179 218 L HN 0.011 nan 8.230 nan 0.000 0.491 219 P HA -0.171 nan 4.420 nan 0.000 0.217 219 P C 0.862 178.155 177.300 -0.012 0.000 1.148 219 P CA 1.284 64.375 63.100 -0.015 0.000 0.834 219 P CB 0.163 31.857 31.700 -0.011 0.000 0.783 220 N N -1.192 117.502 118.700 -0.010 0.000 2.348 220 N HA -0.099 4.641 4.740 0.000 0.000 0.185 220 N C 1.120 176.626 175.510 -0.007 0.000 1.019 220 N CA 0.845 53.891 53.050 -0.007 0.000 0.880 220 N CB -0.745 37.739 38.487 -0.005 0.000 0.965 220 N HN 0.154 nan 8.380 nan 0.000 0.437 221 L N 0.393 121.609 121.223 -0.012 0.000 2.607 221 L HA 0.162 4.502 4.340 0.000 0.000 0.228 221 L C 0.635 177.496 176.870 -0.015 0.000 1.123 221 L CA 0.139 54.970 54.840 -0.014 0.000 0.890 221 L CB -0.981 41.064 42.059 -0.024 0.000 1.103 221 L HN 0.163 nan 8.230 nan 0.000 0.468 222 K N 0.570 120.962 120.400 -0.014 0.000 2.511 222 K HA 0.107 4.427 4.320 0.000 0.000 0.280 222 K C 1.258 177.852 176.600 -0.010 0.000 1.008 222 K CA 0.967 57.246 56.287 -0.014 0.000 1.050 222 K CB 0.272 32.765 32.500 -0.013 0.000 0.889 222 K HN 0.333 nan 8.250 nan 0.000 0.484 223 G N 3.543 112.336 108.800 -0.011 0.000 2.175 223 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 223 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 223 G C 0.616 175.513 174.900 -0.006 0.000 0.979 223 G CA 0.923 46.019 45.100 -0.008 0.000 0.663 223 G HN 0.760 nan 8.290 nan 0.000 0.533 224 K N -0.968 119.428 120.400 -0.007 0.000 2.352 224 K HA 0.441 4.762 4.320 0.000 0.000 0.194 224 K C 0.896 177.494 176.600 -0.004 0.000 1.038 224 K CA 0.312 56.597 56.287 -0.003 0.000 1.023 224 K CB 0.390 32.889 32.500 -0.001 0.000 0.840 224 K HN 0.420 nan 8.250 nan 0.000 0.519 225 L N 0.976 122.193 121.223 -0.010 0.000 2.327 225 L HA 0.406 4.747 4.340 0.000 0.000 0.258 225 L C -0.777 176.087 176.870 -0.011 0.000 1.024 225 L CA -1.223 53.610 54.840 -0.012 0.000 0.825 225 L CB 1.806 43.851 42.059 -0.022 0.000 1.386 225 L HN 0.077 nan 8.230 nan 0.000 0.417 226 N N -0.311 118.383 118.700 -0.009 0.000 3.116 226 N HA 0.830 5.570 4.740 0.000 0.000 0.244 226 N C -0.960 174.548 175.510 -0.005 0.000 1.485 226 N CA -0.105 52.940 53.050 -0.008 0.000 0.884 226 N CB 1.783 40.267 38.487 -0.005 0.000 1.415 226 N HN 0.852 nan 8.380 nan 0.000 0.524 227 G N -0.909 107.889 108.800 -0.003 0.000 2.321 227 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 227 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 227 G C -1.966 172.936 174.900 0.002 0.000 1.287 227 G CA -0.330 44.771 45.100 0.002 0.000 0.846 227 G HN 0.860 nan 8.290 nan 0.000 0.508 228 I N -0.907 119.667 120.570 0.008 0.000 3.279 228 I HA 0.789 4.959 4.170 0.000 0.000 0.315 228 I C -0.893 175.235 176.117 0.018 0.000 1.225 228 I CA -1.278 60.027 61.300 0.007 0.000 0.947 228 I CB 2.117 40.119 38.000 0.003 0.000 1.293 228 I HN 1.179 nan 8.210 nan 0.000 0.468 229 A N 4.131 126.958 122.820 0.013 0.000 2.374 229 A HA 0.809 5.130 4.320 0.000 0.000 0.317 229 A C -1.682 175.915 177.584 0.022 0.000 1.094 229 A CA -0.541 51.512 52.037 0.027 0.000 0.765 229 A CB 1.473 20.474 19.000 0.003 0.000 1.268 229 A HN 0.566 nan 8.150 nan 0.000 0.438 230 L N 3.119 124.369 121.223 0.045 0.000 2.345 230 L HA 0.430 4.770 4.340 0.000 0.000 0.274 230 L C -0.197 176.712 176.870 0.064 0.000 0.999 230 L CA -0.816 54.047 54.840 0.038 0.000 0.849 230 L CB 1.329 43.407 42.059 0.032 0.000 1.220 230 L HN 0.630 nan 8.230 nan 0.000 0.422 231 R N 2.864 123.396 120.500 0.053 0.000 2.340 231 R HA 0.518 4.858 4.340 0.000 0.000 0.300 231 R C -0.331 176.027 176.300 0.096 0.000 1.069 231 R CA -0.294 55.859 56.100 0.088 0.000 0.984 231 R CB 1.571 31.910 30.300 0.064 0.000 1.003 231 R HN 0.471 nan 8.270 nan 0.000 0.459 232 V N 0.412 120.397 119.914 0.117 0.000 3.074 232 V HA 0.533 4.653 4.120 0.000 0.000 0.314 232 V C -2.378 173.820 176.094 0.174 0.000 1.117 232 V CA -2.692 59.675 62.300 0.111 0.000 1.014 232 V CB 2.332 34.197 31.823 0.071 0.000 1.057 232 V HN 0.437 nan 8.190 nan 0.000 0.438 233 P HA 0.156 nan 4.420 nan 0.000 0.262 233 P C -0.145 177.255 177.300 0.168 0.000 1.647 233 P CA 0.615 63.887 63.100 0.286 0.000 0.865 233 P CB -0.900 30.909 31.700 0.181 0.000 1.834 234 T N -3.657 110.855 114.554 -0.071 0.000 2.861 234 T HA 0.409 4.759 4.350 0.000 0.000 0.287 234 T C -2.205 172.059 174.700 -0.726 0.000 1.003 234 T CA -2.505 59.463 62.100 -0.221 0.000 0.977 234 T CB 2.463 71.258 68.868 -0.122 0.000 0.996 234 T HN -0.167 nan 8.240 nan 0.000 0.448 235 P HA 0.090 nan 4.420 nan 0.000 0.229 235 P C -0.017 177.048 177.300 -0.392 0.000 1.160 235 P CA 0.565 63.219 63.100 -0.742 0.000 0.777 235 P CB 0.132 31.700 31.700 -0.221 0.000 0.814 236 N N -1.619 116.913 118.700 -0.279 0.000 3.043 236 N HA 0.318 5.059 4.740 0.000 0.000 0.243 236 N C -1.891 173.516 175.510 -0.172 0.000 1.347 236 N CA -0.376 52.564 53.050 -0.183 0.000 0.896 236 N CB 1.157 39.584 38.487 -0.099 0.000 1.501 236 N HN -0.283 nan 8.380 nan 0.000 0.504 237 V N 0.271 120.069 119.914 -0.194 0.000 3.345 237 V HA -0.086 4.035 4.120 0.000 0.000 0.481 237 V C -0.649 175.258 176.094 -0.312 0.000 0.682 237 V CA 0.357 62.544 62.300 -0.188 0.000 2.024 237 V CB -1.418 30.380 31.823 -0.042 0.000 2.475 237 V HN 0.807 nan 8.190 nan 0.000 0.501 238 S N 2.359 117.704 115.700 -0.591 0.000 2.740 238 S HA 0.940 5.410 4.470 0.000 0.000 0.300 238 S C -0.551 173.791 174.600 -0.430 0.000 1.147 238 S CA -0.306 57.474 58.200 -0.699 0.000 0.871 238 S CB 2.569 64.975 63.200 -1.323 0.000 1.173 238 S HN 1.683 nan 8.310 nan 0.000 0.510 239 V N 1.720 121.515 119.914 -0.198 0.000 2.851 239 V HA 0.680 4.800 4.120 0.000 0.000 0.307 239 V C -1.391 174.721 176.094 0.030 0.000 1.129 239 V CA -0.674 61.533 62.300 -0.154 0.000 0.932 239 V CB 1.789 33.163 31.823 -0.749 0.000 1.024 239 V HN 0.858 nan 8.190 nan 0.000 0.426 240 V N 2.576 122.531 119.914 0.069 0.000 2.472 240 V HA 0.760 4.880 4.120 0.000 0.000 0.290 240 V C -0.562 175.507 176.094 -0.042 0.000 1.037 240 V CA -0.352 61.981 62.300 0.056 0.000 0.908 240 V CB 1.672 33.543 31.823 0.080 0.000 0.985 240 V HN 0.898 nan 8.190 nan 0.000 0.454 241 D N 3.971 124.361 120.400 -0.016 0.000 2.414 241 D HA 0.523 5.163 4.640 0.000 0.000 0.232 241 D C -1.043 175.275 176.300 0.030 0.000 1.070 241 D CA -0.241 53.739 54.000 -0.033 0.000 0.839 241 D CB 1.622 42.395 40.800 -0.045 0.000 1.079 241 D HN 0.753 nan 8.370 nan 0.000 0.521 242 L N 4.475 125.740 121.223 0.070 0.000 2.341 242 L HA 0.612 4.952 4.340 0.000 0.000 0.278 242 L C -1.598 175.323 176.870 0.085 0.000 1.005 242 L CA -0.634 54.275 54.840 0.115 0.000 0.818 242 L CB 1.895 44.111 42.059 0.261 0.000 1.259 242 L HN 0.180 nan 8.230 nan 0.000 0.418 243 V N 5.962 125.911 119.914 0.057 0.000 2.407 243 V HA 0.689 4.810 4.120 0.000 0.000 0.291 243 V C -0.580 175.538 176.094 0.040 0.000 1.018 243 V CA -0.451 61.872 62.300 0.039 0.000 0.842 243 V CB 1.710 33.545 31.823 0.020 0.000 0.996 243 V HN 0.678 nan 8.190 nan 0.000 0.426 244 V N 2.256 122.196 119.914 0.043 0.000 2.841 244 V HA 0.662 4.783 4.120 0.000 0.000 0.310 244 V C -0.666 175.441 176.094 0.022 0.000 1.090 244 V CA -0.824 61.499 62.300 0.039 0.000 0.930 244 V CB 1.822 33.683 31.823 0.062 0.000 1.014 244 V HN 0.869 nan 8.190 nan 0.000 0.425 245 Q N 2.407 122.219 119.800 0.021 0.000 2.256 245 Q HA 0.700 5.040 4.340 0.000 0.000 0.254 245 Q C -0.600 175.416 176.000 0.026 0.000 0.916 245 Q CA -0.587 55.224 55.803 0.014 0.000 0.932 245 Q CB 1.880 30.626 28.738 0.014 0.000 1.207 245 Q HN 1.170 nan 8.270 nan 0.000 0.426 246 V N 0.893 120.822 119.914 0.024 0.000 2.994 246 V HA 0.488 4.608 4.120 0.000 0.000 0.318 246 V C 0.756 176.882 176.094 0.054 0.000 1.085 246 V CA 0.049 62.384 62.300 0.057 0.000 0.998 246 V CB 1.490 33.357 31.823 0.073 0.000 1.063 246 V HN 0.939 nan 8.190 nan 0.000 0.447 247 S N 0.868 116.612 115.700 0.073 0.000 2.425 247 S HA 0.022 4.492 4.470 0.000 0.000 0.225 247 S C 0.756 175.396 174.600 0.066 0.000 1.024 247 S CA 0.555 58.790 58.200 0.057 0.000 0.951 247 S CB -0.566 62.663 63.200 0.048 0.000 0.796 247 S HN 0.992 nan 8.310 nan 0.000 0.498 248 K N 2.028 122.491 120.400 0.105 0.000 2.234 248 K HA 0.438 4.758 4.320 0.000 0.000 0.277 248 K C -0.932 175.723 176.600 0.092 0.000 1.038 248 K CA -0.745 55.611 56.287 0.115 0.000 0.888 248 K CB 0.955 33.557 32.500 0.171 0.000 1.091 248 K HN -0.051 nan 8.250 nan 0.000 0.467 249 K N 1.753 122.192 120.400 0.066 0.000 2.485 249 K HA 0.040 4.361 4.320 0.000 0.000 0.277 249 K C 0.014 176.645 176.600 0.052 0.000 0.990 249 K CA 0.453 56.768 56.287 0.047 0.000 0.994 249 K CB 0.839 33.373 32.500 0.058 0.000 0.906 249 K HN 0.778 nan 8.250 nan 0.000 0.488 250 T N 1.258 115.814 114.554 0.004 0.000 2.648 250 T HA 0.667 5.017 4.350 0.000 0.000 0.304 250 T C -1.947 172.788 174.700 0.058 0.000 1.312 250 T CA -0.853 61.213 62.100 -0.057 0.000 1.023 250 T CB 0.543 69.172 68.868 -0.398 0.000 1.612 250 T HN 0.431 nan 8.240 nan 0.000 0.487 251 F N -0.791 119.081 119.950 -0.130 0.000 2.643 251 F HA 0.868 5.395 4.527 0.000 0.000 0.314 251 F C 1.065 176.793 175.800 -0.120 0.000 1.096 251 F CA -0.737 57.203 58.000 -0.100 0.000 0.953 251 F CB 0.419 39.386 39.000 -0.055 0.000 1.345 251 F HN 0.632 nan 8.300 nan 0.000 0.468 252 A N 0.436 123.280 122.820 0.040 0.000 1.903 252 A HA -0.191 4.129 4.320 0.000 0.000 0.219 252 A C 1.736 179.278 177.584 -0.070 0.000 1.191 252 A CA 2.451 54.466 52.037 -0.037 0.000 0.638 252 A CB -1.023 17.996 19.000 0.032 0.000 0.823 252 A HN 0.908 nan 8.150 nan 0.000 0.451 253 E N -0.620 119.616 120.200 0.059 0.000 2.150 253 E HA -0.125 4.225 4.350 0.000 0.000 0.193 253 E C 1.933 178.447 176.600 -0.145 0.000 0.985 253 E CA 1.163 57.587 56.400 0.041 0.000 0.814 253 E CB -0.168 29.656 29.700 0.206 0.000 0.752 253 E HN 0.839 nan 8.360 nan 0.000 0.466 254 E N 0.364 120.227 120.200 -0.560 0.000 2.072 254 E HA -0.155 4.196 4.350 0.000 0.000 0.191 254 E C 1.880 178.264 176.600 -0.359 0.000 0.985 254 E CA 1.002 57.035 56.400 -0.612 0.000 0.801 254 E CB 0.146 29.117 29.700 -1.215 0.000 0.750 254 E HN 0.078 nan 8.360 nan 0.000 0.452 255 V N 1.582 121.225 119.914 -0.452 0.000 2.287 255 V HA -0.314 3.807 4.120 0.000 0.000 0.248 255 V C 1.896 177.718 176.094 -0.454 0.000 1.053 255 V CA 2.333 64.343 62.300 -0.483 0.000 1.027 255 V CB -0.763 30.750 31.823 -0.516 0.000 0.646 255 V HN 0.363 nan 8.190 nan 0.000 0.447 256 N N 0.097 118.679 118.700 -0.197 0.000 2.104 256 N HA -0.174 4.566 4.740 0.000 0.000 0.190 256 N C 1.935 177.446 175.510 0.002 0.000 1.024 256 N CA 1.219 54.275 53.050 0.010 0.000 0.853 256 N CB -0.318 38.204 38.487 0.058 0.000 1.008 256 N HN 0.498 nan 8.380 nan 0.000 0.424 257 A N 1.296 124.086 122.820 -0.049 0.000 1.883 257 A HA -0.079 4.241 4.320 0.000 0.000 0.217 257 A C 2.346 179.922 177.584 -0.014 0.000 1.186 257 A CA 1.767 53.798 52.037 -0.011 0.000 0.624 257 A CB -0.963 18.024 19.000 -0.022 0.000 0.822 257 A HN 0.355 nan 8.150 nan 0.000 0.444 258 A N -1.198 121.571 122.820 -0.084 0.000 1.940 258 A HA -0.037 4.283 4.320 0.000 0.000 0.219 258 A C 1.880 179.463 177.584 -0.001 0.000 1.176 258 A CA 1.700 53.687 52.037 -0.084 0.000 0.631 258 A CB -0.710 18.225 19.000 -0.108 0.000 0.814 258 A HN 0.460 nan 8.150 nan 0.000 0.446 259 F N -0.184 119.811 119.950 0.075 0.000 2.206 259 F HA -0.002 4.525 4.527 0.000 0.000 0.298 259 F C 2.499 178.327 175.800 0.048 0.000 1.090 259 F CA 0.913 58.951 58.000 0.064 0.000 1.323 259 F CB -0.555 38.469 39.000 0.039 0.000 1.028 259 F HN 0.150 nan 8.300 nan 0.000 0.492 260 R N 0.338 120.969 120.500 0.218 0.000 2.092 260 R HA -0.130 4.210 4.340 0.000 0.000 0.231 260 R C 1.990 178.354 176.300 0.106 0.000 1.119 260 R CA 1.374 57.559 56.100 0.141 0.000 0.970 260 R CB -0.536 29.826 30.300 0.102 0.000 0.864 260 R HN 0.363 nan 8.270 nan 0.000 0.440 261 E N 0.444 120.696 120.200 0.086 0.000 2.049 261 E HA -0.178 4.172 4.350 0.000 0.000 0.198 261 E C 2.111 178.752 176.600 0.068 0.000 1.007 261 E CA 1.743 58.177 56.400 0.058 0.000 0.809 261 E CB -0.039 29.679 29.700 0.030 0.000 0.749 261 E HN 0.173 nan 8.360 nan 0.000 0.450 262 S N 0.450 116.207 115.700 0.096 0.000 2.368 262 S HA -0.154 4.316 4.470 0.000 0.000 0.225 262 S C 2.096 176.752 174.600 0.092 0.000 1.030 262 S CA 0.906 59.164 58.200 0.098 0.000 0.999 262 S CB -0.210 63.076 63.200 0.143 0.000 0.844 262 S HN 0.398 nan 8.310 nan 0.000 0.459 263 A N 1.905 124.790 122.820 0.109 0.000 1.940 263 A HA -0.148 4.172 4.320 0.000 0.000 0.219 263 A C 1.536 179.160 177.584 0.068 0.000 1.176 263 A CA 1.619 53.709 52.037 0.088 0.000 0.631 263 A CB -0.446 18.612 19.000 0.097 0.000 0.814 263 A HN 0.373 nan 8.150 nan 0.000 0.446 264 D N -0.784 119.654 120.400 0.063 0.000 2.340 264 D HA 0.048 4.688 4.640 0.000 0.000 0.220 264 D C 0.712 177.036 176.300 0.040 0.000 1.039 264 D CA 0.252 54.281 54.000 0.048 0.000 0.866 264 D CB 0.111 40.938 40.800 0.045 0.000 0.913 264 D HN 0.472 nan 8.370 nan 0.000 0.523 265 N N 0.086 118.812 118.700 0.043 0.000 2.504 265 N HA -0.068 4.672 4.740 0.000 0.000 0.115 265 N C 1.503 177.033 175.510 0.033 0.000 1.699 265 N CA -0.183 52.887 53.050 0.034 0.000 1.209 265 N CB 0.081 38.586 38.487 0.029 0.000 0.989 265 N HN -0.036 nan 8.380 nan 0.000 0.366 266 E N 1.678 121.898 120.200 0.033 0.000 2.267 266 E HA -0.121 4.230 4.350 0.000 0.000 0.197 266 E C 1.047 177.669 176.600 0.037 0.000 0.998 266 E CA 1.183 57.602 56.400 0.031 0.000 0.830 266 E CB -0.219 29.498 29.700 0.029 0.000 0.751 266 E HN 0.415 nan 8.360 nan 0.000 0.491 267 L N 1.001 122.253 121.223 0.048 0.000 2.818 267 L HA 0.233 4.573 4.340 0.000 0.000 0.243 267 L C 0.884 177.783 176.870 0.049 0.000 1.185 267 L CA -0.462 54.409 54.840 0.051 0.000 0.988 267 L CB 0.185 42.285 42.059 0.069 0.000 1.292 267 L HN -0.060 nan 8.230 nan 0.000 0.519 268 K N 1.021 121.447 120.400 0.043 0.000 2.484 268 K HA 0.128 4.449 4.320 0.000 0.000 0.280 268 K C 1.217 177.840 176.600 0.037 0.000 1.013 268 K CA 1.127 57.439 56.287 0.042 0.000 1.029 268 K CB 0.323 32.844 32.500 0.035 0.000 0.902 268 K HN 0.261 nan 8.250 nan 0.000 0.481 269 G N 3.752 112.578 108.800 0.043 0.000 2.176 269 G HA2 -0.214 3.747 3.960 0.000 0.000 0.253 269 G HA3 -0.214 3.747 3.960 0.000 0.000 0.253 269 G C 0.468 175.393 174.900 0.042 0.000 0.979 269 G CA 0.253 45.378 45.100 0.041 0.000 0.641 269 G HN 0.567 nan 8.290 nan 0.000 0.530 270 I N -1.143 119.454 120.570 0.045 0.000 3.812 270 I HA 0.451 4.621 4.170 0.000 0.000 0.292 270 I C 0.786 176.936 176.117 0.056 0.000 1.206 270 I CA 0.420 61.746 61.300 0.044 0.000 1.370 270 I CB -0.113 37.908 38.000 0.035 0.000 1.328 270 I HN 0.231 nan 8.210 nan 0.000 0.453 271 L N 0.343 121.600 121.223 0.057 0.000 2.365 271 L HA 0.594 4.934 4.340 0.000 0.000 0.273 271 L C -0.552 176.352 176.870 0.055 0.000 1.000 271 L CA 0.197 55.068 54.840 0.051 0.000 0.819 271 L CB 1.953 44.043 42.059 0.053 0.000 1.284 271 L HN -0.088 nan 8.230 nan 0.000 0.418 272 S N 2.483 118.212 115.700 0.049 0.000 2.632 272 S HA 0.817 5.287 4.470 0.000 0.000 0.289 272 S C -1.341 173.289 174.600 0.051 0.000 1.115 272 S CA -0.608 57.633 58.200 0.068 0.000 0.889 272 S CB 2.233 65.492 63.200 0.097 0.000 1.116 272 S HN 0.410 nan 8.310 nan 0.000 0.486 273 V N 1.240 121.201 119.914 0.077 0.000 2.483 273 V HA 0.441 4.561 4.120 0.000 0.000 0.297 273 V C -0.582 175.578 176.094 0.109 0.000 1.027 273 V CA -0.742 61.607 62.300 0.081 0.000 0.855 273 V CB 1.242 33.129 31.823 0.107 0.000 0.995 273 V HN 1.004 nan 8.190 nan 0.000 0.424 274 C N 4.190 123.575 119.300 0.141 0.000 2.303 274 C HA 0.520 4.980 4.460 0.000 0.000 0.326 274 C C 0.950 176.027 174.990 0.145 0.000 1.285 274 C CA -0.387 58.732 59.018 0.169 0.000 1.675 274 C CB 0.439 28.360 27.740 0.302 0.000 2.289 274 C HN 0.941 nan 8.230 nan 0.000 0.512 275 D N 2.520 122.982 120.400 0.104 0.000 2.369 275 D HA 0.104 4.744 4.640 0.000 0.000 0.211 275 D C 0.224 176.569 176.300 0.076 0.000 1.077 275 D CA 0.344 54.396 54.000 0.087 0.000 0.842 275 D CB 0.437 41.278 40.800 0.067 0.000 0.947 275 D HN 0.656 nan 8.370 nan 0.000 0.509 276 E N 1.763 122.006 120.200 0.072 0.000 2.301 276 E HA 0.182 4.532 4.350 0.000 0.000 0.275 276 E C -2.149 174.488 176.600 0.061 0.000 1.030 276 E CA -1.877 54.547 56.400 0.040 0.000 0.852 276 E CB 1.435 31.129 29.700 -0.010 0.000 1.060 276 E HN -0.106 nan 8.360 nan 0.000 0.401 277 P HA 0.055 nan 4.420 nan 0.000 0.237 277 P C -0.863 176.455 177.300 0.031 0.000 1.788 277 P CA 0.313 63.450 63.100 0.062 0.000 1.061 277 P CB -0.169 31.557 31.700 0.043 0.000 1.967 278 L N 2.010 123.254 121.223 0.035 0.000 2.416 278 L HA 0.637 4.977 4.340 0.000 0.000 0.263 278 L C 0.998 177.839 176.870 -0.049 0.000 1.065 278 L CA -1.264 53.515 54.840 -0.102 0.000 0.798 278 L CB 1.376 43.210 42.059 -0.375 0.000 1.267 278 L HN 0.042 nan 8.230 nan 0.000 0.467 279 V N -3.128 116.661 119.914 -0.209 0.000 3.126 279 V HA 0.366 4.486 4.120 0.000 0.000 0.314 279 V C 0.977 176.814 176.094 -0.428 0.000 1.138 279 V CA -0.045 62.150 62.300 -0.175 0.000 1.034 279 V CB 1.424 33.211 31.823 -0.059 0.000 1.075 279 V HN 0.914 nan 8.190 nan 0.000 0.442 280 S N 0.828 116.286 115.700 -0.403 0.000 2.400 280 S HA -0.235 4.235 4.470 0.000 0.000 0.234 280 S C 1.681 176.179 174.600 -0.170 0.000 1.049 280 S CA 2.180 60.208 58.200 -0.286 0.000 1.039 280 S CB -0.624 62.621 63.200 0.074 0.000 0.856 280 S HN 0.778 nan 8.310 nan 0.000 0.465 281 I N 2.386 122.850 120.570 -0.177 0.000 2.761 281 I HA -0.040 4.130 4.170 0.000 0.000 0.261 281 I C 1.176 177.147 176.117 -0.244 0.000 1.198 281 I CA 0.926 62.128 61.300 -0.163 0.000 1.482 281 I CB -1.018 36.911 38.000 -0.119 0.000 1.100 281 I HN 0.297 nan 8.210 nan 0.000 0.445 282 D N 0.412 120.574 120.400 -0.397 0.000 2.218 282 D HA -0.190 4.450 4.640 0.000 0.000 0.204 282 D C 1.632 177.549 176.300 -0.639 0.000 0.976 282 D CA 1.239 54.898 54.000 -0.567 0.000 0.853 282 D CB -0.193 40.166 40.800 -0.735 0.000 0.939 282 D HN 0.320 nan 8.370 nan 0.000 0.481 283 F N 0.814 120.582 119.950 -0.304 0.000 2.797 283 F HA 0.151 4.678 4.527 0.000 0.000 0.302 283 F C 1.194 176.913 175.800 -0.135 0.000 1.130 283 F CA -0.212 57.653 58.000 -0.225 0.000 1.387 283 F CB -0.107 38.721 39.000 -0.287 0.000 1.107 283 F HN -0.415 nan 8.300 nan 0.000 0.577 284 R N -0.724 119.744 120.500 -0.053 0.000 2.570 284 R HA 0.077 4.417 4.340 0.000 0.000 0.277 284 R C 0.603 176.825 176.300 -0.130 0.000 1.039 284 R CA 0.271 56.326 56.100 -0.075 0.000 1.065 284 R CB 0.260 30.485 30.300 -0.126 0.000 0.964 284 R HN 0.256 nan 8.270 nan 0.000 0.428 285 C N 2.131 121.326 119.300 -0.176 0.000 4.545 285 C HA -0.121 4.339 4.460 0.000 0.000 0.300 285 C C 0.019 174.940 174.990 -0.114 0.000 1.337 285 C CA 0.606 59.365 59.018 -0.432 0.000 2.032 285 C CB -2.312 25.063 27.740 -0.607 0.000 1.236 285 C HN 0.830 nan 8.230 nan 0.000 0.774 286 T N 0.825 115.461 114.554 0.138 0.000 2.832 286 T HA 0.194 4.544 4.350 0.000 0.000 0.313 286 T C 0.864 175.778 174.700 0.356 0.000 1.035 286 T CA -0.359 61.882 62.100 0.235 0.000 0.950 286 T CB 1.040 70.050 68.868 0.237 0.000 0.984 286 T HN 0.334 nan 8.240 nan 0.000 0.486 287 D N 1.586 122.189 120.400 0.338 0.000 2.182 287 D HA -0.092 4.548 4.640 0.000 0.000 0.201 287 D C 1.718 178.110 176.300 0.154 0.000 0.986 287 D CA 0.817 54.974 54.000 0.262 0.000 0.847 287 D CB -0.313 40.611 40.800 0.205 0.000 0.942 287 D HN 0.563 nan 8.370 nan 0.000 0.467 288 V N -1.102 118.900 119.914 0.147 0.000 3.432 288 V HA 0.056 4.176 4.120 0.000 0.000 0.304 288 V C 1.359 177.532 176.094 0.131 0.000 1.107 288 V CA -0.039 62.331 62.300 0.118 0.000 1.153 288 V CB 0.943 32.833 31.823 0.113 0.000 1.072 288 V HN -0.138 nan 8.190 nan 0.000 0.485 289 S N 0.075 115.837 115.700 0.103 0.000 2.492 289 S HA 0.226 4.696 4.470 0.000 0.000 0.218 289 S C 0.770 175.439 174.600 0.115 0.000 1.016 289 S CA 0.783 59.048 58.200 0.109 0.000 0.916 289 S CB 0.128 63.363 63.200 0.059 0.000 0.791 289 S HN 1.092 nan 8.310 nan 0.000 0.513 290 S N 0.826 116.585 115.700 0.099 0.000 2.562 290 S HA 0.486 4.956 4.470 0.000 0.000 0.274 290 S C -1.439 173.186 174.600 0.041 0.000 1.160 290 S CA -0.490 57.756 58.200 0.077 0.000 0.933 290 S CB 1.532 64.784 63.200 0.086 0.000 1.100 290 S HN 0.056 nan 8.310 nan 0.000 0.468 291 T N 5.595 120.160 114.554 0.018 0.000 2.815 291 T HA 0.443 4.793 4.350 0.000 0.000 0.289 291 T C -0.181 174.466 174.700 -0.089 0.000 1.000 291 T CA -0.555 61.546 62.100 0.001 0.000 0.958 291 T CB 0.448 69.355 68.868 0.065 0.000 0.944 291 T HN 0.550 nan 8.240 nan 0.000 0.442 292 I N 2.969 123.439 120.570 -0.168 0.000 2.496 292 I HA 0.138 4.309 4.170 0.000 0.000 0.285 292 I C 0.764 176.860 176.117 -0.035 0.000 1.080 292 I CA -0.222 60.922 61.300 -0.259 0.000 1.404 292 I CB 0.461 38.256 38.000 -0.342 0.000 1.403 292 I HN 0.643 nan 8.210 nan 0.000 0.539 293 D N 4.945 125.325 120.400 -0.033 0.000 2.479 293 D HA 0.069 4.709 4.640 0.000 0.000 0.218 293 D C 1.350 177.686 176.300 0.061 0.000 1.131 293 D CA -0.031 54.042 54.000 0.121 0.000 0.916 293 D CB 0.975 41.871 40.800 0.160 0.000 1.022 293 D HN 0.639 nan 8.370 nan 0.000 0.515 294 S N 1.934 117.685 115.700 0.085 0.000 2.372 294 S HA -0.280 4.190 4.470 0.000 0.000 0.227 294 S C 1.901 176.542 174.600 0.068 0.000 1.044 294 S CA 1.728 59.977 58.200 0.081 0.000 1.050 294 S CB -0.470 62.786 63.200 0.094 0.000 0.901 294 S HN 0.418 nan 8.310 nan 0.000 0.447 295 S N 1.673 117.419 115.700 0.076 0.000 2.547 295 S HA 0.152 4.622 4.470 0.000 0.000 0.235 295 S C 1.533 176.163 174.600 0.049 0.000 0.980 295 S CA 0.761 59.000 58.200 0.064 0.000 0.941 295 S CB -0.772 62.471 63.200 0.071 0.000 0.763 295 S HN 0.618 nan 8.310 nan 0.000 0.532 296 L N 0.694 121.940 121.223 0.039 0.000 2.554 296 L HA 0.216 4.556 4.340 0.000 0.000 0.225 296 L C 0.561 177.427 176.870 -0.006 0.000 1.104 296 L CA -0.082 54.765 54.840 0.011 0.000 0.866 296 L CB -0.675 41.377 42.059 -0.012 0.000 1.047 296 L HN 0.096 nan 8.230 nan 0.000 0.468 297 T N 2.606 117.162 114.554 0.004 0.000 2.902 297 T HA 0.327 4.677 4.350 0.000 0.000 0.301 297 T C 0.006 174.706 174.700 0.000 0.000 1.012 297 T CA 0.649 62.750 62.100 0.001 0.000 1.151 297 T CB 0.452 69.334 68.868 0.023 0.000 0.946 297 T HN 0.053 nan 8.240 nan 0.000 0.542 298 M N 2.526 122.120 119.600 -0.010 0.000 2.572 298 M HA 0.601 5.081 4.480 0.000 0.000 0.299 298 M C -1.218 175.070 176.300 -0.020 0.000 1.205 298 M CA -1.065 54.231 55.300 -0.007 0.000 0.876 298 M CB 2.705 35.302 32.600 -0.004 0.000 1.728 298 M HN 0.201 nan 8.290 nan 0.000 0.458 299 V N 3.145 123.052 119.914 -0.012 0.000 2.525 299 V HA 0.532 4.653 4.120 0.000 0.000 0.299 299 V C -0.779 175.312 176.094 -0.004 0.000 1.034 299 V CA -0.633 61.653 62.300 -0.023 0.000 0.863 299 V CB 2.005 33.811 31.823 -0.028 0.000 0.999 299 V HN 0.773 nan 8.190 nan 0.000 0.423 300 M N 2.599 122.194 119.600 -0.008 0.000 2.364 300 M HA 0.523 5.004 4.480 0.000 0.000 0.334 300 M C 1.105 177.404 176.300 -0.001 0.000 1.107 300 M CA -0.030 55.269 55.300 -0.002 0.000 0.988 300 M CB 0.984 33.583 32.600 -0.002 0.000 1.673 300 M HN 0.963 nan 8.290 nan 0.000 0.441 301 G N 2.074 110.876 108.800 0.003 0.000 2.258 301 G HA2 -0.281 3.679 3.960 0.000 0.000 0.274 301 G HA3 -0.281 3.679 3.960 0.000 0.000 0.274 301 G C 0.359 175.262 174.900 0.006 0.000 1.021 301 G CA 0.647 45.749 45.100 0.004 0.000 0.798 301 G HN 0.925 nan 8.290 nan 0.000 0.507 302 D N -1.255 119.151 120.400 0.010 0.000 2.462 302 D HA -0.263 4.377 4.640 0.000 0.000 0.172 302 D C 0.947 177.244 176.300 -0.005 0.000 1.218 302 D CA 2.163 56.173 54.000 0.017 0.000 1.131 302 D CB -1.156 39.660 40.800 0.027 0.000 1.155 302 D HN 0.840 nan 8.370 nan 0.000 0.443 303 D N -0.093 120.300 120.400 -0.011 0.000 2.520 303 D HA 0.138 4.778 4.640 0.000 0.000 0.223 303 D C 0.565 176.848 176.300 -0.029 0.000 1.186 303 D CA -0.233 53.754 54.000 -0.023 0.000 0.821 303 D CB -0.252 40.548 40.800 -0.000 0.000 1.072 303 D HN 0.238 nan 8.370 nan 0.000 0.518 304 M N 2.135 121.720 119.600 -0.025 0.000 2.080 304 M HA 0.360 4.841 4.480 0.000 0.000 0.350 304 M C -1.513 174.768 176.300 -0.032 0.000 1.143 304 M CA -0.574 54.715 55.300 -0.019 0.000 1.064 304 M CB 1.095 33.691 32.600 -0.008 0.000 1.429 304 M HN -0.282 nan 8.290 nan 0.000 0.418 305 V N 5.114 125.002 119.914 -0.042 0.000 2.465 305 V HA 0.395 4.516 4.120 0.000 0.000 0.279 305 V C -0.177 175.914 176.094 -0.006 0.000 1.045 305 V CA -0.567 61.701 62.300 -0.054 0.000 0.938 305 V CB 1.465 33.224 31.823 -0.105 0.000 0.986 305 V HN 0.725 nan 8.190 nan 0.000 0.467 306 K N 4.006 124.402 120.400 -0.007 0.000 2.323 306 K HA 0.737 5.057 4.320 0.000 0.000 0.259 306 K C -1.696 174.904 176.600 -0.000 0.000 0.947 306 K CA -0.451 55.839 56.287 0.005 0.000 0.819 306 K CB 1.923 34.418 32.500 -0.008 0.000 1.109 306 K HN 0.493 nan 8.250 nan 0.000 0.429 307 V N 5.549 125.465 119.914 0.003 0.000 2.656 307 V HA 0.468 4.589 4.120 0.000 0.000 0.307 307 V C -0.645 175.337 176.094 -0.186 0.000 1.051 307 V CA -0.986 61.263 62.300 -0.086 0.000 0.893 307 V CB 1.845 33.601 31.823 -0.112 0.000 0.999 307 V HN 0.701 nan 8.190 nan 0.000 0.426 308 I N 3.773 124.182 120.570 -0.267 0.000 2.378 308 I HA 0.786 4.956 4.170 0.000 0.000 0.291 308 I C 0.192 176.020 176.117 -0.482 0.000 0.992 308 I CA -0.407 60.688 61.300 -0.342 0.000 1.154 308 I CB 1.447 39.253 38.000 -0.322 0.000 1.315 308 I HN 0.726 nan 8.210 nan 0.000 0.448 309 A N 6.308 128.834 122.820 -0.489 0.000 2.422 309 A HA 0.731 5.051 4.320 0.000 0.000 0.302 309 A C -1.672 175.729 177.584 -0.305 0.000 1.041 309 A CA -0.536 51.241 52.037 -0.434 0.000 0.708 309 A CB 0.878 19.626 19.000 -0.421 0.000 1.257 309 A HN 0.642 nan 8.150 nan 0.000 0.414 310 W N 0.858 122.006 121.300 -0.252 0.000 2.375 310 W HA 0.635 5.295 4.660 0.000 0.000 0.336 310 W C -0.425 176.118 176.519 0.041 0.000 1.160 310 W CA 0.307 57.487 57.345 -0.275 0.000 1.266 310 W CB 1.140 29.980 29.460 -1.033 0.000 1.195 310 W HN 0.697 nan 8.180 nan 0.000 0.599 311 Y N -0.669 119.686 120.300 0.092 0.000 2.480 311 Y HA 0.248 4.798 4.550 0.000 0.000 0.329 311 Y C -1.152 174.807 175.900 0.098 0.000 1.127 311 Y CA -2.318 55.834 58.100 0.086 0.000 1.037 311 Y CB 0.514 39.016 38.460 0.071 0.000 1.320 311 Y HN 0.337 nan 8.280 nan 0.000 0.446 312 D N 3.982 124.509 120.400 0.213 0.000 2.402 312 D HA 0.043 4.683 4.640 0.000 0.000 0.235 312 D C 0.726 177.122 176.300 0.160 0.000 1.226 312 D CA 0.115 54.193 54.000 0.131 0.000 0.918 312 D CB 0.427 41.359 40.800 0.221 0.000 1.043 312 D HN 0.825 nan 8.370 nan 0.000 0.506 313 N N 3.226 121.916 118.700 -0.016 0.000 2.272 313 N HA -0.208 4.532 4.740 0.000 0.000 0.185 313 N C 0.802 176.408 175.510 0.160 0.000 1.014 313 N CA 1.056 54.158 53.050 0.087 0.000 0.870 313 N CB 0.128 38.545 38.487 -0.116 0.000 0.975 313 N HN 0.558 nan 8.380 nan 0.000 0.433 314 E N -0.182 120.109 120.200 0.152 0.000 2.038 314 E HA -0.026 4.325 4.350 0.000 0.000 0.190 314 E C 1.733 178.500 176.600 0.278 0.000 0.967 314 E CA 0.106 56.620 56.400 0.191 0.000 0.816 314 E CB -0.265 29.524 29.700 0.150 0.000 0.784 314 E HN 0.340 nan 8.360 nan 0.000 0.456 315 W N 1.779 123.131 121.300 0.086 0.000 2.408 315 W HA -0.064 4.596 4.660 0.000 0.000 0.311 315 W C 2.062 178.645 176.519 0.105 0.000 1.190 315 W CA 1.883 59.273 57.345 0.075 0.000 1.321 315 W CB -0.391 29.089 29.460 0.034 0.000 1.143 315 W HN 0.121 nan 8.180 nan 0.000 0.501 316 G N -0.372 108.621 108.800 0.321 0.000 2.440 316 G HA2 -0.401 3.559 3.960 0.000 0.000 0.218 316 G HA3 -0.401 3.559 3.960 0.000 0.000 0.218 316 G C 1.338 176.306 174.900 0.114 0.000 1.154 316 G CA 1.254 46.477 45.100 0.205 0.000 0.767 316 G HN 0.436 nan 8.290 nan 0.000 0.552 317 Y N 1.771 122.119 120.300 0.081 0.000 2.242 317 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 317 Y C 3.049 178.952 175.900 0.005 0.000 1.137 317 Y CA 1.748 59.885 58.100 0.063 0.000 1.181 317 Y CB -0.088 38.435 38.460 0.105 0.000 0.989 317 Y HN 0.215 nan 8.280 nan 0.000 0.527 318 S N 0.077 115.804 115.700 0.045 0.000 2.402 318 S HA -0.186 4.284 4.470 0.000 0.000 0.229 318 S C 1.795 176.248 174.600 -0.245 0.000 1.021 318 S CA 1.140 59.300 58.200 -0.067 0.000 0.974 318 S CB -0.221 62.930 63.200 -0.081 0.000 0.800 318 S HN 0.531 nan 8.310 nan 0.000 0.484 319 Q N 0.621 120.203 119.800 -0.363 0.000 2.167 319 Q HA 0.047 4.388 4.340 0.000 0.000 0.202 319 Q C 2.096 177.968 176.000 -0.213 0.000 0.970 319 Q CA 0.798 56.398 55.803 -0.338 0.000 0.855 319 Q CB -0.172 28.383 28.738 -0.306 0.000 0.911 319 Q HN 0.328 nan 8.270 nan 0.000 0.438 320 R N -0.027 120.337 120.500 -0.226 0.000 2.115 320 R HA -0.014 4.327 4.340 0.000 0.000 0.226 320 R C 2.322 178.477 176.300 -0.241 0.000 1.100 320 R CA 0.487 56.450 56.100 -0.229 0.000 0.980 320 R CB -0.907 29.224 30.300 -0.281 0.000 0.875 320 R HN 0.121 nan 8.270 nan 0.000 0.445 321 V N 0.609 120.356 119.914 -0.280 0.000 2.295 321 V HA -0.198 3.922 4.120 0.000 0.000 0.246 321 V C 2.560 178.680 176.094 0.043 0.000 1.049 321 V CA 1.533 63.749 62.300 -0.139 0.000 1.024 321 V CB -0.523 31.271 31.823 -0.049 0.000 0.648 321 V HN -0.005 nan 8.190 nan 0.000 0.447 322 V N 0.304 120.273 119.914 0.091 0.000 2.282 322 V HA -0.311 3.809 4.120 0.000 0.000 0.249 322 V C 2.327 178.403 176.094 -0.029 0.000 1.057 322 V CA 2.353 64.681 62.300 0.048 0.000 1.032 322 V CB -0.764 30.943 31.823 -0.193 0.000 0.645 322 V HN 0.567 nan 8.190 nan 0.000 0.447 323 D N -0.310 120.042 120.400 -0.080 0.000 2.104 323 D HA -0.163 4.477 4.640 0.000 0.000 0.194 323 D C 1.950 178.197 176.300 -0.090 0.000 0.994 323 D CA 1.247 55.198 54.000 -0.082 0.000 0.830 323 D CB -0.343 40.406 40.800 -0.085 0.000 0.959 323 D HN 0.344 nan 8.370 nan 0.000 0.452 324 L N 0.798 121.958 121.223 -0.106 0.000 2.093 324 L HA -0.036 4.304 4.340 0.000 0.000 0.208 324 L C 2.111 178.884 176.870 -0.161 0.000 1.085 324 L CA 1.581 56.329 54.840 -0.153 0.000 0.755 324 L CB -0.794 41.181 42.059 -0.140 0.000 0.904 324 L HN -0.031 nan 8.230 nan 0.000 0.435 325 A N -0.789 121.986 122.820 -0.075 0.000 1.908 325 A HA -0.236 4.084 4.320 0.000 0.000 0.218 325 A C 1.994 179.555 177.584 -0.038 0.000 1.181 325 A CA 1.922 53.938 52.037 -0.033 0.000 0.627 325 A CB -0.864 18.180 19.000 0.074 0.000 0.818 325 A HN 0.499 nan 8.150 nan 0.000 0.445 326 D N -0.082 120.292 120.400 -0.042 0.000 2.182 326 D HA -0.116 4.525 4.640 0.000 0.000 0.201 326 D C 1.760 178.038 176.300 -0.036 0.000 0.986 326 D CA 1.052 55.029 54.000 -0.039 0.000 0.847 326 D CB -0.297 40.475 40.800 -0.047 0.000 0.942 326 D HN 0.554 nan 8.370 nan 0.000 0.467 327 I N -0.061 120.459 120.570 -0.082 0.000 2.353 327 I HA -0.192 3.979 4.170 0.000 0.000 0.248 327 I C 2.329 178.415 176.117 -0.052 0.000 1.119 327 I CA 0.387 61.632 61.300 -0.091 0.000 1.417 327 I CB -0.043 37.839 38.000 -0.196 0.000 1.078 327 I HN -0.109 nan 8.210 nan 0.000 0.421 328 V N 1.157 120.996 119.914 -0.124 0.000 2.287 328 V HA -0.326 3.794 4.120 0.000 0.000 0.248 328 V C 2.725 179.046 176.094 0.379 0.000 1.053 328 V CA 2.183 64.542 62.300 0.098 0.000 1.027 328 V CB -0.911 30.964 31.823 0.087 0.000 0.646 328 V HN 0.505 nan 8.190 nan 0.000 0.447 329 A N -0.143 122.791 122.820 0.189 0.000 1.933 329 A HA -0.248 4.072 4.320 0.000 0.000 0.218 329 A C 1.996 179.671 177.584 0.151 0.000 1.175 329 A CA 2.141 54.253 52.037 0.126 0.000 0.628 329 A CB -0.815 18.172 19.000 -0.022 0.000 0.814 329 A HN 0.709 nan 8.150 nan 0.000 0.444 330 N N -0.992 117.775 118.700 0.113 0.000 2.396 330 N HA -0.041 4.699 4.740 0.000 0.000 0.180 330 N C 1.107 176.691 175.510 0.124 0.000 1.028 330 N CA 0.695 53.799 53.050 0.090 0.000 0.893 330 N CB -0.002 38.515 38.487 0.049 0.000 0.967 330 N HN 0.377 nan 8.380 nan 0.000 0.440 331 K N -0.298 120.222 120.400 0.199 0.000 2.399 331 K HA 0.044 4.364 4.320 0.000 0.000 0.204 331 K C -0.476 176.190 176.600 0.110 0.000 1.023 331 K CA -0.357 56.031 56.287 0.168 0.000 1.127 331 K CB 0.363 33.008 32.500 0.242 0.000 0.856 331 K HN 0.200 nan 8.250 nan 0.000 0.514 332 W N 2.785 124.050 121.300 -0.059 0.000 2.223 332 W HA 0.009 4.669 4.660 0.000 0.000 0.334 332 W C -0.387 175.882 176.519 -0.416 0.000 1.334 332 W CA 0.649 57.826 57.345 -0.281 0.000 1.246 332 W CB 0.492 29.885 29.460 -0.112 0.000 1.184 332 W HN 0.086 nan 8.180 nan 0.000 0.563 333 Q N 3.860 123.068 119.800 -0.988 0.000 2.372 333 Q HA 0.298 4.638 4.340 0.000 0.000 0.259 333 Q C 0.676 176.572 176.000 -0.173 0.000 0.993 333 Q CA -0.413 55.121 55.803 -0.447 0.000 0.854 333 Q CB 1.443 29.944 28.738 -0.395 0.000 1.231 333 Q HN 0.564 nan 8.270 nan 0.000 0.462 334 G N 0.000 108.809 108.800 0.014 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 45.148 45.100 0.079 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925