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 1rm4_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 NKWQ 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 0.000 176.490 176.600 -0.183 0.000 0.988 0 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 0 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 1 L N 4.476 125.573 121.223 -0.211 0.000 2.360 1 L HA 0.235 4.575 4.340 0.000 0.000 0.276 1 L C -0.244 176.487 176.870 -0.232 0.000 1.121 1 L CA 0.418 55.069 54.840 -0.314 0.000 0.845 1 L CB 0.517 42.397 42.059 -0.298 0.000 1.143 1 L HN -0.001 nan 8.230 nan 0.000 0.452 2 K N 4.984 125.232 120.400 -0.253 0.000 2.310 2 K HA 0.306 4.626 4.320 0.000 0.000 0.290 2 K C -0.955 175.524 176.600 -0.202 0.000 1.077 2 K CA -0.339 55.837 56.287 -0.184 0.000 0.922 2 K CB 0.945 33.350 32.500 -0.158 0.000 1.057 2 K HN 0.388 nan 8.250 nan 0.000 0.479 3 V N 2.046 121.863 119.914 -0.161 0.000 2.581 3 V HA 0.540 4.660 4.120 0.000 0.000 0.303 3 V C -0.146 175.811 176.094 -0.227 0.000 1.041 3 V CA -0.921 61.273 62.300 -0.177 0.000 0.907 3 V CB 1.685 33.471 31.823 -0.061 0.000 0.994 3 V HN 0.829 nan 8.190 nan 0.000 0.442 4 A N 5.214 127.810 122.820 -0.373 0.000 2.355 4 A HA 0.864 5.184 4.320 0.000 0.000 0.317 4 A C -0.842 176.531 177.584 -0.352 0.000 1.094 4 A CA -0.554 51.195 52.037 -0.480 0.000 0.764 4 A CB 0.895 19.226 19.000 -1.115 0.000 1.230 4 A HN 0.759 nan 8.150 nan 0.000 0.448 5 I N 2.294 122.757 120.570 -0.179 0.000 2.312 5 I HA 0.200 4.370 4.170 0.000 0.000 0.290 5 I C -0.206 175.927 176.117 0.026 0.000 1.008 5 I CA -0.446 60.802 61.300 -0.088 0.000 1.226 5 I CB 1.469 39.505 38.000 0.060 0.000 1.371 5 I HN 0.681 nan 8.210 nan 0.000 0.468 6 N N 4.977 123.700 118.700 0.038 0.000 2.485 6 N HA 0.569 5.309 4.740 0.000 0.000 0.243 6 N C -0.280 175.355 175.510 0.208 0.000 0.987 6 N CA 0.117 53.283 53.050 0.194 0.000 0.940 6 N CB 1.111 39.742 38.487 0.240 0.000 1.122 6 N HN 0.828 nan 8.380 nan 0.000 0.509 7 G N 2.938 111.881 108.800 0.239 0.000 3.035 7 G HA2 -0.191 3.769 3.960 0.000 0.000 0.674 7 G HA3 -0.191 3.769 3.960 0.000 0.000 0.674 7 G C -0.782 174.290 174.900 0.287 0.000 1.159 7 G CA -0.825 44.416 45.100 0.234 0.000 1.098 7 G HN 0.482 nan 8.290 nan 0.000 0.473 8 F N 3.661 123.670 119.950 0.098 0.000 2.752 8 F HA 0.528 5.055 4.527 0.000 0.000 0.332 8 F C 1.168 177.021 175.800 0.089 0.000 1.188 8 F CA -0.220 57.836 58.000 0.092 0.000 1.296 8 F CB -0.096 38.961 39.000 0.095 0.000 1.526 8 F HN 0.603 nan 8.300 nan 0.000 0.576 9 G N 1.076 109.905 108.800 0.047 0.000 2.695 9 G HA2 0.149 4.109 3.960 0.000 0.000 0.213 9 G HA3 0.149 4.109 3.960 0.000 0.000 0.213 9 G C 1.092 175.946 174.900 -0.076 0.000 1.406 9 G CA -0.375 44.719 45.100 -0.009 0.000 1.049 9 G HN 0.119 nan 8.290 nan 0.000 0.573 10 R N -0.712 119.779 120.500 -0.015 0.000 2.096 10 R HA -0.063 4.277 4.340 0.000 0.000 0.240 10 R C 2.386 178.698 176.300 0.021 0.000 1.139 10 R CA 0.904 57.003 56.100 -0.002 0.000 0.952 10 R CB -0.921 29.403 30.300 0.040 0.000 0.854 10 R HN 0.393 nan 8.270 nan 0.000 0.436 11 I N -0.196 120.410 120.570 0.059 0.000 2.286 11 I HA -0.067 4.103 4.170 0.000 0.000 0.245 11 I C 2.397 178.583 176.117 0.115 0.000 1.104 11 I CA 1.345 62.715 61.300 0.117 0.000 1.397 11 I CB -1.760 36.332 38.000 0.153 0.000 1.072 11 I HN 0.201 nan 8.210 nan 0.000 0.417 12 G N 1.164 110.009 108.800 0.074 0.000 2.440 12 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 12 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 12 G C 1.876 176.816 174.900 0.068 0.000 1.154 12 G CA 0.414 45.593 45.100 0.130 0.000 0.767 12 G HN 0.333 nan 8.290 nan 0.000 0.552 13 R N 0.012 120.350 120.500 -0.271 0.000 2.093 13 R HA 0.069 4.409 4.340 0.000 0.000 0.224 13 R C 2.287 178.510 176.300 -0.129 0.000 1.101 13 R CA 0.713 56.554 56.100 -0.431 0.000 0.979 13 R CB -0.409 29.514 30.300 -0.628 0.000 0.877 13 R HN 0.341 nan 8.270 nan 0.000 0.441 14 N N 0.588 119.274 118.700 -0.023 0.000 2.188 14 N HA -0.162 4.578 4.740 0.000 0.000 0.184 14 N C 1.679 177.160 175.510 -0.049 0.000 1.018 14 N CA 1.051 54.124 53.050 0.039 0.000 0.858 14 N CB -0.110 38.449 38.487 0.119 0.000 0.989 14 N HN 0.074 nan 8.380 nan 0.000 0.426 15 F N 2.266 122.158 119.950 -0.098 0.000 2.069 15 F HA -0.144 4.383 4.527 0.000 0.000 0.298 15 F C 2.318 178.076 175.800 -0.070 0.000 1.113 15 F CA 1.062 59.000 58.000 -0.104 0.000 1.214 15 F CB -0.557 38.423 39.000 -0.032 0.000 0.978 15 F HN -0.068 nan 8.300 nan 0.000 0.474 16 L N 0.743 122.015 121.223 0.082 0.000 2.042 16 L HA -0.148 4.192 4.340 0.000 0.000 0.210 16 L C 1.212 178.034 176.870 -0.080 0.000 1.076 16 L CA 1.173 56.035 54.840 0.036 0.000 0.749 16 L CB -0.356 41.882 42.059 0.298 0.000 0.893 16 L HN -0.007 nan 8.230 nan 0.000 0.432 17 R N -0.376 120.037 120.500 -0.145 0.000 3.152 17 R HA -0.054 4.286 4.340 0.000 0.000 0.209 17 R C 0.393 176.675 176.300 -0.030 0.000 1.649 17 R CA 0.717 56.717 56.100 -0.166 0.000 1.185 17 R CB -0.620 29.497 30.300 -0.305 0.000 1.258 17 R HN 0.452 nan 8.270 nan 0.000 0.656 18 H N -0.581 118.443 119.070 -0.075 0.000 4.668 18 H HA -0.192 4.364 4.556 0.000 0.000 0.095 18 H C 1.333 176.705 175.328 0.073 0.000 0.599 18 H CA 1.640 57.726 56.048 0.063 0.000 1.148 18 H CB -1.225 28.698 29.762 0.269 0.000 0.502 18 H HN 0.587 nan 8.280 nan 0.000 0.702 19 G N 1.137 109.978 108.800 0.069 0.000 2.813 19 G HA2 0.063 4.023 3.960 0.000 0.000 0.209 19 G HA3 0.063 4.023 3.960 0.000 0.000 0.209 19 G C 0.559 175.440 174.900 -0.033 0.000 1.150 19 G CA 0.087 45.211 45.100 0.041 0.000 0.785 19 G HN 0.197 nan 8.290 nan 0.000 0.535 20 R N 1.001 121.454 120.500 -0.077 0.000 2.582 20 R HA 0.334 4.674 4.340 0.000 0.000 0.271 20 R C -0.120 176.129 176.300 -0.086 0.000 1.078 20 R CA -0.181 55.871 56.100 -0.080 0.000 1.127 20 R CB 0.648 30.884 30.300 -0.105 0.000 1.038 20 R HN 0.065 nan 8.270 nan 0.000 0.500 21 K N 1.694 122.055 120.400 -0.064 0.000 2.138 21 K HA 0.181 4.501 4.320 0.000 0.000 0.263 21 K C -0.362 176.205 176.600 -0.055 0.000 0.965 21 K CA -0.636 55.615 56.287 -0.061 0.000 0.868 21 K CB 0.815 33.289 32.500 -0.044 0.000 1.083 21 K HN 0.488 nan 8.250 nan 0.000 0.443 22 D N 0.546 120.914 120.400 -0.055 0.000 2.735 22 D HA -0.165 4.475 4.640 0.000 0.000 0.235 22 D C -0.443 175.827 176.300 -0.051 0.000 1.175 22 D CA 0.802 54.773 54.000 -0.047 0.000 0.683 22 D CB -0.777 40.001 40.800 -0.037 0.000 1.008 22 D HN 0.528 nan 8.370 nan 0.000 0.416 23 S N 0.951 116.615 115.700 -0.060 0.000 2.545 23 S HA 0.352 4.822 4.470 0.000 0.000 0.275 23 S C -0.848 173.717 174.600 -0.057 0.000 1.299 23 S CA -1.060 57.102 58.200 -0.064 0.000 1.048 23 S CB 1.432 64.584 63.200 -0.079 0.000 0.938 23 S HN 0.069 nan 8.310 nan 0.000 0.496 24 P HA 0.196 nan 4.420 nan 0.000 0.249 24 P C -0.430 176.828 177.300 -0.069 0.000 1.229 24 P CA 0.188 63.255 63.100 -0.056 0.000 0.788 24 P CB 0.029 31.702 31.700 -0.045 0.000 1.072 25 L N 0.279 121.466 121.223 -0.061 0.000 2.322 25 L HA 0.509 4.849 4.340 0.000 0.000 0.279 25 L C -0.083 176.757 176.870 -0.050 0.000 1.036 25 L CA -0.646 54.161 54.840 -0.055 0.000 0.807 25 L CB 1.323 43.370 42.059 -0.021 0.000 1.226 25 L HN -0.243 nan 8.230 nan 0.000 0.433 26 D N 1.707 122.075 120.400 -0.054 0.000 2.421 26 D HA 0.273 4.913 4.640 0.000 0.000 0.254 26 D C -0.953 175.329 176.300 -0.030 0.000 1.238 26 D CA -0.336 53.639 54.000 -0.042 0.000 0.919 26 D CB 1.704 42.470 40.800 -0.058 0.000 1.152 26 D HN 0.073 nan 8.370 nan 0.000 0.552 27 V N 4.799 124.718 119.914 0.008 0.000 2.397 27 V HA 0.087 4.207 4.120 0.000 0.000 0.262 27 V C 1.631 177.723 176.094 -0.002 0.000 1.047 27 V CA -0.048 62.267 62.300 0.026 0.000 1.003 27 V CB 0.793 32.676 31.823 0.100 0.000 1.037 27 V HN 0.596 nan 8.190 nan 0.000 0.480 28 V N 3.441 123.332 119.914 -0.037 0.000 3.621 28 V HA 0.439 4.559 4.120 0.000 0.000 0.263 28 V C 0.441 176.520 176.094 -0.025 0.000 1.272 28 V CA 0.325 62.607 62.300 -0.031 0.000 1.080 28 V CB 0.883 32.683 31.823 -0.039 0.000 0.816 28 V HN 0.504 nan 8.190 nan 0.000 0.451 29 V N 0.216 120.101 119.914 -0.049 0.000 3.120 29 V HA 0.655 4.775 4.120 0.000 0.000 0.303 29 V C -1.802 174.269 176.094 -0.040 0.000 1.238 29 V CA -0.740 61.550 62.300 -0.016 0.000 1.008 29 V CB 2.556 34.416 31.823 0.061 0.000 1.064 29 V HN 0.313 nan 8.190 nan 0.000 0.434 30 I N 4.107 124.663 120.570 -0.023 0.000 2.533 30 I HA 0.450 4.620 4.170 0.000 0.000 0.290 30 I C -0.896 175.249 176.117 0.047 0.000 1.056 30 I CA -0.630 60.628 61.300 -0.070 0.000 1.057 30 I CB 2.159 39.940 38.000 -0.365 0.000 1.240 30 I HN 0.657 nan 8.210 nan 0.000 0.423 31 N N 4.840 123.632 118.700 0.153 0.000 2.527 31 N HA 0.164 4.904 4.740 0.000 0.000 0.236 31 N C -1.332 174.262 175.510 0.141 0.000 0.999 31 N CA -0.141 53.019 53.050 0.184 0.000 0.935 31 N CB 0.665 39.325 38.487 0.289 0.000 1.132 31 N HN 0.437 nan 8.380 nan 0.000 0.511 32 D N 2.274 122.730 120.400 0.092 0.000 2.462 32 D HA 0.135 4.775 4.640 0.000 0.000 0.245 32 D C 0.715 177.080 176.300 0.109 0.000 1.122 32 D CA -0.332 53.745 54.000 0.128 0.000 0.864 32 D CB 1.074 41.936 40.800 0.103 0.000 1.098 32 D HN 0.597 nan 8.370 nan 0.000 0.541 33 T N 0.336 114.960 114.554 0.118 0.000 2.977 33 T HA 0.083 4.433 4.350 0.000 0.000 0.271 33 T C 1.208 175.957 174.700 0.082 0.000 1.105 33 T CA 0.276 62.430 62.100 0.090 0.000 1.116 33 T CB 0.013 68.936 68.868 0.090 0.000 0.878 33 T HN 0.319 nan 8.240 nan 0.000 0.509 37 V N 0.829 120.777 119.914 0.055 0.000 2.295 37 V HA -0.117 4.003 4.120 0.000 0.000 0.246 37 V C 2.842 178.986 176.094 0.084 0.000 1.049 37 V CA 2.100 64.433 62.300 0.055 0.000 1.024 37 V CB -0.421 31.426 31.823 0.040 0.000 0.648 37 V HN 0.626 nan 8.190 nan 0.000 0.447 38 K N -0.065 120.385 120.400 0.083 0.000 2.057 38 K HA -0.210 4.110 4.320 0.000 0.000 0.207 38 K C 2.149 178.839 176.600 0.150 0.000 1.049 38 K CA 1.494 57.842 56.287 0.101 0.000 0.931 38 K CB -0.460 32.081 32.500 0.067 0.000 0.714 38 K HN 0.521 nan 8.250 nan 0.000 0.440 39 Q N 0.101 119.985 119.800 0.139 0.000 2.084 39 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 39 Q C 2.051 178.202 176.000 0.253 0.000 0.978 39 Q CA 1.487 57.399 55.803 0.181 0.000 0.844 39 Q CB -0.065 28.760 28.738 0.145 0.000 0.898 39 Q HN 0.335 nan 8.270 nan 0.000 0.426 40 A N 0.474 123.440 122.820 0.243 0.000 1.902 40 A HA -0.224 4.096 4.320 0.000 0.000 0.217 40 A C 2.195 179.987 177.584 0.345 0.000 1.181 40 A CA 2.039 54.285 52.037 0.347 0.000 0.623 40 A CB -0.793 18.291 19.000 0.140 0.000 0.818 40 A HN 0.562 nan 8.150 nan 0.000 0.443 41 S N -1.056 114.782 115.700 0.230 0.000 2.368 41 S HA -0.231 4.239 4.470 0.000 0.000 0.224 41 S C 1.923 176.648 174.600 0.208 0.000 1.029 41 S CA 1.543 59.862 58.200 0.197 0.000 0.988 41 S CB -0.821 62.465 63.200 0.145 0.000 0.838 41 S HN 0.729 nan 8.310 nan 0.000 0.462 42 H N 1.863 121.035 119.070 0.168 0.000 2.293 42 H HA 0.139 4.695 4.556 0.000 0.000 0.300 42 H C 1.882 177.340 175.328 0.217 0.000 1.082 42 H CA 2.075 58.252 56.048 0.215 0.000 1.308 42 H CB -0.450 29.433 29.762 0.202 0.000 1.375 42 H HN 0.333 nan 8.280 nan 0.000 0.495 43 L N -0.214 121.150 121.223 0.236 0.000 2.275 43 L HA -0.090 4.250 4.340 0.000 0.000 0.215 43 L C 2.213 179.098 176.870 0.024 0.000 1.119 43 L CA 0.420 55.335 54.840 0.126 0.000 0.790 43 L CB -0.248 41.894 42.059 0.138 0.000 0.919 43 L HN 0.320 nan 8.230 nan 0.000 0.443 44 L N 0.268 121.538 121.223 0.078 0.000 2.095 44 L HA -0.132 4.208 4.340 0.000 0.000 0.204 44 L C 2.453 179.323 176.870 -0.000 0.000 1.080 44 L CA 1.736 56.601 54.840 0.042 0.000 0.759 44 L CB -0.420 41.794 42.059 0.259 0.000 0.914 44 L HN 0.013 nan 8.230 nan 0.000 0.439 45 K N -0.631 119.729 120.400 -0.066 0.000 2.031 45 K HA -0.086 4.235 4.320 0.000 0.000 0.205 45 K C -0.322 175.987 176.600 -0.484 0.000 1.049 45 K CA 1.288 57.400 56.287 -0.292 0.000 0.939 45 K CB -0.322 31.837 32.500 -0.568 0.000 0.717 45 K HN 0.315 nan 8.250 nan 0.000 0.438 46 Y N 0.924 121.149 120.300 -0.126 0.000 2.331 46 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 46 Y C -0.674 175.177 175.900 -0.082 0.000 0.976 46 Y CA -1.378 56.646 58.100 -0.128 0.000 1.137 46 Y CB 1.387 39.700 38.460 -0.245 0.000 1.172 46 Y HN -0.005 nan 8.280 nan 0.000 0.478 47 D N 1.176 121.623 120.400 0.078 0.000 2.696 47 D HA 0.195 4.835 4.640 0.000 0.000 0.251 47 D C 0.032 176.354 176.300 0.035 0.000 1.188 47 D CA -0.184 53.835 54.000 0.031 0.000 0.876 47 D CB 2.012 42.797 40.800 -0.024 0.000 1.334 47 D HN 0.512 nan 8.370 nan 0.000 0.540 48 S N 2.526 118.249 115.700 0.040 0.000 2.469 48 S HA -0.034 4.436 4.470 0.000 0.000 0.238 48 S C 1.760 176.366 174.600 0.010 0.000 0.998 48 S CA 0.668 58.888 58.200 0.033 0.000 0.957 48 S CB 0.276 63.503 63.200 0.046 0.000 0.764 48 S HN 0.584 nan 8.310 nan 0.000 0.514 49 I N -0.295 120.273 120.570 -0.003 0.000 3.300 49 I HA 0.134 4.304 4.170 0.000 0.000 0.279 49 I C 1.428 177.509 176.117 -0.059 0.000 1.172 49 I CA 0.529 61.812 61.300 -0.027 0.000 1.431 49 I CB 0.080 38.069 38.000 -0.019 0.000 1.240 49 I HN 0.144 nan 8.210 nan 0.000 0.453 50 L N 0.568 121.754 121.223 -0.063 0.000 2.509 50 L HA 0.318 4.658 4.340 0.000 0.000 0.222 50 L C 1.062 177.877 176.870 -0.092 0.000 1.123 50 L CA 0.281 55.051 54.840 -0.117 0.000 0.856 50 L CB -0.553 41.433 42.059 -0.122 0.000 0.985 50 L HN 0.426 nan 8.230 nan 0.000 0.456 51 G N -0.022 108.754 108.800 -0.040 0.000 2.728 51 G HA2 -0.223 3.737 3.960 0.000 0.000 0.294 51 G HA3 -0.223 3.737 3.960 0.000 0.000 0.294 51 G C -0.232 174.679 174.900 0.019 0.000 1.342 51 G CA -0.597 44.498 45.100 -0.007 0.000 0.866 51 G HN -0.023 nan 8.290 nan 0.000 0.534 52 T N 1.448 116.032 114.554 0.050 0.000 2.834 52 T HA 0.379 4.729 4.350 0.000 0.000 0.298 52 T C 0.368 175.111 174.700 0.071 0.000 0.966 52 T CA 0.096 62.220 62.100 0.041 0.000 1.141 52 T CB 0.566 69.477 68.868 0.072 0.000 0.905 52 T HN 0.718 nan 8.240 nan 0.000 0.535 53 F N 3.738 123.596 119.950 -0.154 0.000 2.571 53 F HA 0.090 4.617 4.527 0.000 0.000 0.384 53 F C 0.754 176.485 175.800 -0.115 0.000 1.058 53 F CA -1.716 56.208 58.000 -0.126 0.000 1.200 53 F CB 0.001 38.909 39.000 -0.154 0.000 1.077 53 F HN 0.497 nan 8.300 nan 0.000 0.558 54 D N 4.954 125.398 120.400 0.073 0.000 2.608 54 D HA 0.481 5.121 4.640 0.000 0.000 0.224 54 D C -0.823 175.250 176.300 -0.380 0.000 1.123 54 D CA 0.287 54.217 54.000 -0.116 0.000 1.030 54 D CB -0.474 40.324 40.800 -0.004 0.000 1.093 54 D HN 0.680 nan 8.370 nan 0.000 0.497 55 A N 2.094 124.576 122.820 -0.563 0.000 2.597 55 A HA 0.363 4.683 4.320 0.000 0.000 0.292 55 A C -1.251 176.082 177.584 -0.419 0.000 1.057 55 A CA -0.926 50.739 52.037 -0.620 0.000 0.674 55 A CB 1.178 19.413 19.000 -1.274 0.000 1.278 55 A HN 0.190 nan 8.150 nan 0.000 0.416 56 D N 1.313 121.548 120.400 -0.275 0.000 2.336 56 D HA 0.458 5.098 4.640 0.000 0.000 0.249 56 D C -0.822 175.383 176.300 -0.158 0.000 1.213 56 D CA 0.529 54.427 54.000 -0.169 0.000 0.870 56 D CB 0.920 41.659 40.800 -0.101 0.000 1.076 56 D HN 0.258 nan 8.370 nan 0.000 0.483 57 V N 4.996 124.831 119.914 -0.130 0.000 2.495 57 V HA 0.519 4.639 4.120 0.000 0.000 0.298 57 V C 0.151 176.234 176.094 -0.018 0.000 1.031 57 V CA -0.663 61.599 62.300 -0.064 0.000 0.871 57 V CB 1.846 33.649 31.823 -0.034 0.000 0.988 57 V HN 0.583 nan 8.190 nan 0.000 0.432 58 K N 1.400 121.808 120.400 0.013 0.000 2.579 58 K HA 0.642 4.962 4.320 0.000 0.000 0.284 58 K C -0.223 176.403 176.600 0.044 0.000 0.990 58 K CA -0.673 55.634 56.287 0.034 0.000 0.880 58 K CB 1.848 34.362 32.500 0.023 0.000 1.488 58 K HN 0.598 nan 8.250 nan 0.000 0.425 59 T N -1.179 113.407 114.554 0.053 0.000 3.332 59 T HA 0.387 4.737 4.350 0.000 0.000 0.367 59 T C 1.295 176.015 174.700 0.033 0.000 1.244 59 T CA 0.041 62.170 62.100 0.048 0.000 0.977 59 T CB -0.603 68.297 68.868 0.054 0.000 1.784 59 T HN 0.889 nan 8.240 nan 0.000 0.553 60 G N 0.631 109.443 108.800 0.020 0.000 2.540 60 G HA2 -0.220 3.740 3.960 0.000 0.000 1.025 60 G HA3 -0.220 3.740 3.960 0.000 0.000 1.025 60 G C 0.336 175.248 174.900 0.020 0.000 1.306 60 G CA 0.765 45.876 45.100 0.018 0.000 0.900 60 G HN 0.867 nan 8.290 nan 0.000 0.708 61 D N -0.484 119.927 120.400 0.018 0.000 2.339 61 D HA 0.115 4.755 4.640 0.000 0.000 0.217 61 D C 1.658 177.969 176.300 0.018 0.000 1.050 61 D CA 1.154 55.165 54.000 0.018 0.000 0.856 61 D CB 0.317 41.127 40.800 0.015 0.000 0.922 61 D HN 0.441 nan 8.370 nan 0.000 0.518 62 S N -0.780 114.930 115.700 0.017 0.000 3.041 62 S HA 0.605 5.075 4.470 0.000 0.000 0.250 62 S C -0.074 174.534 174.600 0.013 0.000 0.898 62 S CA -0.576 57.634 58.200 0.016 0.000 1.100 62 S CB 0.671 63.880 63.200 0.016 0.000 1.149 62 S HN 0.195 nan 8.310 nan 0.000 0.540 63 A N 1.266 124.093 122.820 0.012 0.000 2.601 63 A HA 0.834 5.154 4.320 0.000 0.000 0.291 63 A C -1.155 176.434 177.584 0.009 0.000 1.075 63 A CA -0.923 51.118 52.037 0.006 0.000 0.671 63 A CB 0.717 19.722 19.000 0.009 0.000 1.277 63 A HN 1.088 nan 8.150 nan 0.000 0.417 64 I N -1.476 119.096 120.570 0.003 0.000 3.145 64 I HA 0.930 5.100 4.170 0.000 0.000 0.313 64 I C -0.258 175.868 176.117 0.015 0.000 1.122 64 I CA -0.756 60.554 61.300 0.015 0.000 0.987 64 I CB 2.474 40.486 38.000 0.020 0.000 1.236 64 I HN 0.840 nan 8.210 nan 0.000 0.453 65 S N 2.083 117.795 115.700 0.019 0.000 2.538 65 S HA 0.789 5.259 4.470 0.000 0.000 0.288 65 S C -1.012 173.591 174.600 0.005 0.000 1.108 65 S CA -0.628 57.580 58.200 0.013 0.000 0.971 65 S CB 1.847 65.051 63.200 0.007 0.000 1.041 65 S HN 0.588 nan 8.310 nan 0.000 0.483 66 V N 2.791 122.707 119.914 0.004 0.000 2.376 66 V HA 0.412 4.532 4.120 0.000 0.000 0.287 66 V C -0.584 175.487 176.094 -0.038 0.000 1.015 66 V CA -0.557 61.718 62.300 -0.042 0.000 0.834 66 V CB 0.720 32.538 31.823 -0.007 0.000 1.001 66 V HN 1.085 nan 8.190 nan 0.000 0.428 67 D N 4.520 124.872 120.400 -0.080 0.000 2.751 67 D HA -0.206 4.434 4.640 0.000 0.000 0.233 67 D C 1.364 177.661 176.300 -0.006 0.000 1.149 67 D CA 1.898 55.873 54.000 -0.041 0.000 0.682 67 D CB -1.034 39.771 40.800 0.009 0.000 1.068 67 D HN 1.348 nan 8.370 nan 0.000 0.429 68 G N -0.208 108.586 108.800 -0.009 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 0.394 175.299 174.900 0.009 0.000 1.010 68 G CA 0.513 45.613 45.100 -0.000 0.000 0.618 68 G HN 0.598 nan 8.290 nan 0.000 0.516 69 K N 1.464 121.876 120.400 0.020 0.000 2.349 69 K HA 0.506 4.826 4.320 0.000 0.000 0.289 69 K C 0.327 176.940 176.600 0.022 0.000 1.064 69 K CA -0.440 55.862 56.287 0.025 0.000 0.947 69 K CB 0.655 33.182 32.500 0.045 0.000 1.007 69 K HN 0.062 nan 8.250 nan 0.000 0.478 70 V N 6.877 126.800 119.914 0.014 0.000 2.530 70 V HA 0.225 4.345 4.120 0.000 0.000 0.282 70 V C 0.306 176.406 176.094 0.010 0.000 1.048 70 V CA -0.299 62.008 62.300 0.011 0.000 0.997 70 V CB 0.760 32.588 31.823 0.009 0.000 0.987 70 V HN 0.674 nan 8.190 nan 0.000 0.477 71 I N 4.455 125.028 120.570 0.005 0.000 2.418 71 I HA 0.387 4.557 4.170 0.000 0.000 0.287 71 I C 0.004 176.113 176.117 -0.013 0.000 1.008 71 I CA -0.955 60.341 61.300 -0.006 0.000 1.104 71 I CB 1.863 39.853 38.000 -0.017 0.000 1.264 71 I HN 0.495 nan 8.210 nan 0.000 0.438 72 K N 5.314 125.713 120.400 -0.002 0.000 2.382 72 K HA 0.358 4.678 4.320 0.000 0.000 0.275 72 K C -1.152 175.448 176.600 0.001 0.000 1.009 72 K CA 0.073 56.367 56.287 0.012 0.000 0.970 72 K CB 0.839 33.363 32.500 0.039 0.000 0.934 72 K HN 0.381 nan 8.250 nan 0.000 0.479 73 V N 5.853 125.769 119.914 0.004 0.000 2.483 73 V HA 0.415 4.535 4.120 0.000 0.000 0.297 73 V C -0.595 175.514 176.094 0.024 0.000 1.027 73 V CA -0.785 61.511 62.300 -0.007 0.000 0.855 73 V CB 1.263 33.067 31.823 -0.031 0.000 0.995 73 V HN 0.701 nan 8.190 nan 0.000 0.424 74 V N 2.077 122.019 119.914 0.047 0.000 3.103 74 V HA 0.919 5.039 4.120 0.000 0.000 0.318 74 V C -0.168 175.946 176.094 0.034 0.000 1.114 74 V CA -0.653 61.669 62.300 0.036 0.000 1.020 74 V CB 2.377 34.217 31.823 0.029 0.000 1.085 74 V HN 0.719 nan 8.190 nan 0.000 0.446 75 S N 1.637 117.344 115.700 0.013 0.000 2.775 75 S HA 0.619 5.089 4.470 0.000 0.000 0.277 75 S C -1.370 173.231 174.600 0.002 0.000 1.156 75 S CA -0.377 57.837 58.200 0.024 0.000 1.081 75 S CB 0.612 63.830 63.200 0.030 0.000 1.054 75 S HN 1.004 nan 8.310 nan 0.000 0.482 76 D N 1.049 121.451 120.400 0.004 0.000 2.931 76 D HA 0.219 4.859 4.640 0.000 0.000 0.215 76 D C 0.329 176.641 176.300 0.020 0.000 1.297 76 D CA -0.466 53.524 54.000 -0.017 0.000 0.892 76 D CB 1.335 42.084 40.800 -0.084 0.000 1.642 76 D HN 0.293 nan 8.370 nan 0.000 0.560 77 R N 1.444 121.970 120.500 0.043 0.000 2.276 77 R HA 0.028 4.368 4.340 0.000 0.000 0.203 77 R C 0.544 176.910 176.300 0.111 0.000 1.017 77 R CA 0.252 56.415 56.100 0.105 0.000 1.010 77 R CB 0.187 30.544 30.300 0.094 0.000 0.900 77 R HN 0.154 nan 8.270 nan 0.000 0.469 78 N N 0.880 119.580 118.700 0.000 0.000 2.546 78 N HA 0.122 4.862 4.740 0.000 0.000 0.238 78 N C -2.180 173.201 175.510 -0.215 0.000 0.984 78 N CA -2.327 50.677 53.050 -0.077 0.000 0.935 78 N CB 1.712 40.160 38.487 -0.065 0.000 1.122 78 N HN -0.207 nan 8.380 nan 0.000 0.510 79 P HA -0.172 nan 4.420 nan 0.000 0.217 79 P C 1.478 178.526 177.300 -0.420 0.000 1.148 79 P CA 0.957 63.745 63.100 -0.520 0.000 0.828 79 P CB 0.224 31.293 31.700 -1.051 0.000 0.783 80 V N -2.576 117.143 119.914 -0.326 0.000 2.594 80 V HA -0.206 3.914 4.120 0.000 0.000 0.253 80 V C 1.378 177.345 176.094 -0.211 0.000 1.069 80 V CA 1.972 64.136 62.300 -0.227 0.000 1.082 80 V CB -1.795 29.934 31.823 -0.157 0.000 0.680 80 V HN 0.123 nan 8.190 nan 0.000 0.469 81 N N 0.250 118.814 118.700 -0.226 0.000 2.336 81 N HA 0.317 5.057 4.740 0.000 0.000 0.189 81 N C 0.159 175.493 175.510 -0.293 0.000 1.113 81 N CA -0.232 52.696 53.050 -0.203 0.000 0.858 81 N CB 0.048 38.446 38.487 -0.149 0.000 0.970 81 N HN 0.445 nan 8.380 nan 0.000 0.471 82 L N 2.135 123.073 121.223 -0.475 0.000 2.426 82 L HA 0.169 4.509 4.340 0.000 0.000 0.271 82 L C -1.433 175.045 176.870 -0.654 0.000 1.169 82 L CA -1.374 52.979 54.840 -0.811 0.000 0.836 82 L CB 0.396 41.517 42.059 -1.564 0.000 1.112 82 L HN -0.079 nan 8.230 nan 0.000 0.465 83 P HA -0.041 nan 4.420 nan 0.000 0.254 83 P C 0.638 178.065 177.300 0.212 0.000 1.631 83 P CA 0.199 63.240 63.100 -0.099 0.000 0.861 83 P CB -0.172 31.513 31.700 -0.025 0.000 1.663 84 W N 0.502 121.815 121.300 0.021 0.000 2.355 84 W HA -0.089 4.571 4.660 0.000 0.000 0.309 84 W C 2.498 179.031 176.519 0.023 0.000 1.206 84 W CA 0.564 57.923 57.345 0.024 0.000 1.284 84 W CB -1.055 28.430 29.460 0.041 0.000 1.145 84 W HN 0.119 nan 8.180 nan 0.000 0.502 85 G N 0.689 109.651 108.800 0.269 0.000 2.421 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 85 G C 1.007 175.981 174.900 0.123 0.000 1.171 85 G CA 1.535 46.731 45.100 0.161 0.000 0.775 85 G HN 0.108 nan 8.290 nan 0.000 0.543 86 D N 0.479 120.943 120.400 0.107 0.000 2.182 86 D HA -0.071 4.569 4.640 0.000 0.000 0.201 86 D C 2.459 178.812 176.300 0.089 0.000 0.986 86 D CA 0.870 54.917 54.000 0.079 0.000 0.847 86 D CB -0.205 40.628 40.800 0.056 0.000 0.942 86 D HN 0.348 nan 8.370 nan 0.000 0.467 87 M N -1.020 118.659 119.600 0.132 0.000 2.541 87 M HA 0.141 4.621 4.480 0.000 0.000 0.252 87 M C 1.087 177.430 176.300 0.071 0.000 1.125 87 M CA 0.610 55.975 55.300 0.110 0.000 1.091 87 M CB 0.642 33.337 32.600 0.159 0.000 1.420 87 M HN 0.085 nan 8.290 nan 0.000 0.486 88 G N 1.694 110.544 108.800 0.083 0.000 2.147 88 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 88 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 88 G C -0.006 174.900 174.900 0.009 0.000 1.005 88 G CA -0.541 44.588 45.100 0.049 0.000 0.713 88 G HN 0.332 nan 8.290 nan 0.000 0.515 89 I N 1.176 121.750 120.570 0.006 0.000 2.741 89 I HA 0.061 4.231 4.170 0.000 0.000 0.288 89 I C 1.104 177.169 176.117 -0.086 0.000 1.192 89 I CA 0.230 61.459 61.300 -0.118 0.000 1.426 89 I CB 0.474 38.294 38.000 -0.300 0.000 1.367 89 I HN 0.121 nan 8.210 nan 0.000 0.563 90 D N 4.620 124.930 120.400 -0.150 0.000 2.197 90 D HA 0.069 4.709 4.640 0.000 0.000 0.212 90 D C 0.383 176.676 176.300 -0.011 0.000 0.963 90 D CA 0.985 54.913 54.000 -0.120 0.000 0.864 90 D CB 0.468 40.963 40.800 -0.509 0.000 1.009 90 D HN 0.281 nan 8.370 nan 0.000 0.479 91 L N 0.839 121.979 121.223 -0.138 0.000 2.436 91 L HA 0.376 4.716 4.340 0.000 0.000 0.268 91 L C -1.389 175.328 176.870 -0.256 0.000 0.974 91 L CA -0.723 54.058 54.840 -0.098 0.000 0.826 91 L CB 2.392 44.427 42.059 -0.040 0.000 1.291 91 L HN -0.335 nan 8.230 nan 0.000 0.406 92 V N 5.994 125.741 119.914 -0.278 0.000 2.398 92 V HA 0.443 4.563 4.120 0.000 0.000 0.286 92 V C -0.059 175.851 176.094 -0.308 0.000 1.026 92 V CA -0.594 61.451 62.300 -0.425 0.000 0.868 92 V CB 1.617 33.086 31.823 -0.590 0.000 0.982 92 V HN 0.491 nan 8.190 nan 0.000 0.443 93 I N 4.343 124.714 120.570 -0.332 0.000 2.308 93 I HA 0.280 4.450 4.170 0.000 0.000 0.293 93 I C 0.577 176.576 176.117 -0.197 0.000 1.078 93 I CA -0.255 60.852 61.300 -0.321 0.000 1.292 93 I CB 0.823 38.467 38.000 -0.592 0.000 1.423 93 I HN 0.571 nan 8.210 nan 0.000 0.493 94 E N 5.466 125.611 120.200 -0.092 0.000 1.941 94 E HA 0.320 4.670 4.350 0.000 0.000 0.275 94 E C 0.814 177.463 176.600 0.081 0.000 1.113 94 E CA -0.106 56.323 56.400 0.049 0.000 0.878 94 E CB 0.981 30.769 29.700 0.148 0.000 1.070 94 E HN 0.733 nan 8.360 nan 0.000 0.399 95 G N 2.153 111.007 108.800 0.090 0.000 3.899 95 G HA2 -0.045 3.915 3.960 0.000 0.000 0.293 95 G HA3 -0.045 3.915 3.960 0.000 0.000 0.293 95 G C 1.069 176.039 174.900 0.117 0.000 1.054 95 G CA 0.217 45.373 45.100 0.093 0.000 0.846 95 G HN 0.471 nan 8.290 nan 0.000 0.525 96 T N -3.707 110.939 114.554 0.153 0.000 3.054 96 T HA 0.298 4.648 4.350 0.000 0.000 0.259 96 T C 2.103 176.826 174.700 0.038 0.000 1.092 96 T CA 1.159 63.334 62.100 0.124 0.000 1.121 96 T CB 0.088 69.070 68.868 0.190 0.000 0.912 96 T HN 1.192 nan 8.240 nan 0.000 0.489 97 G N 0.791 109.613 108.800 0.036 0.000 2.184 97 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 97 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 97 G C 0.891 175.737 174.900 -0.090 0.000 0.975 97 G CA 0.776 45.870 45.100 -0.010 0.000 0.642 97 G HN 1.473 nan 8.290 nan 0.000 0.536 98 V N -4.126 115.667 119.914 -0.202 0.000 3.645 98 V HA 0.675 4.795 4.120 0.000 0.000 0.275 98 V C 0.761 176.469 176.094 -0.643 0.000 1.356 98 V CA 0.347 62.370 62.300 -0.461 0.000 1.051 98 V CB -0.158 31.261 31.823 -0.674 0.000 0.828 98 V HN 0.312 nan 8.190 nan 0.000 0.441 99 F N 1.873 121.858 119.950 0.058 0.000 2.471 99 F HA 0.552 5.079 4.527 0.000 0.000 0.318 99 F C 1.028 176.870 175.800 0.070 0.000 1.308 99 F CA -0.541 57.494 58.000 0.058 0.000 1.162 99 F CB 1.324 40.370 39.000 0.077 0.000 1.383 99 F HN 0.029 nan 8.300 nan 0.000 0.552 100 V N -2.909 117.085 119.914 0.133 0.000 3.647 100 V HA 0.179 4.300 4.120 0.000 0.000 0.279 100 V C 0.392 176.541 176.094 0.091 0.000 1.314 100 V CA 0.068 62.431 62.300 0.105 0.000 1.125 100 V CB -0.679 31.175 31.823 0.053 0.000 0.907 100 V HN 0.318 nan 8.190 nan 0.000 0.434 101 D N -0.513 119.946 120.400 0.099 0.000 2.442 101 D HA 0.309 4.949 4.640 0.000 0.000 0.254 101 D C 1.124 177.476 176.300 0.086 0.000 1.069 101 D CA -0.967 53.078 54.000 0.074 0.000 1.017 101 D CB 1.184 42.017 40.800 0.056 0.000 1.172 101 D HN -0.096 nan 8.370 nan 0.000 0.561 102 R N -0.599 119.938 120.500 0.062 0.000 2.081 102 R HA -0.144 4.196 4.340 0.000 0.000 0.235 102 R C 1.299 177.633 176.300 0.056 0.000 1.131 102 R CA 1.877 58.012 56.100 0.057 0.000 0.960 102 R CB -0.327 29.996 30.300 0.038 0.000 0.856 102 R HN 0.613 nan 8.270 nan 0.000 0.436 103 D N -0.575 119.856 120.400 0.052 0.000 2.144 103 D HA -0.089 4.551 4.640 0.000 0.000 0.200 103 D C 1.827 178.160 176.300 0.056 0.000 0.978 103 D CA 1.474 55.500 54.000 0.043 0.000 0.833 103 D CB -0.156 40.667 40.800 0.040 0.000 0.961 103 D HN 0.236 nan 8.370 nan 0.000 0.470 104 G N 0.077 108.947 108.800 0.117 0.000 2.424 104 G HA2 -0.099 3.861 3.960 0.000 0.000 0.214 104 G HA3 -0.099 3.861 3.960 0.000 0.000 0.214 104 G C 1.732 176.686 174.900 0.090 0.000 1.202 104 G CA 0.947 46.177 45.100 0.217 0.000 0.793 104 G HN 0.383 nan 8.290 nan 0.000 0.534 105 A N 0.850 123.768 122.820 0.162 0.000 1.972 105 A HA 0.149 4.469 4.320 0.000 0.000 0.219 105 A C 2.638 180.284 177.584 0.103 0.000 1.169 105 A CA 2.005 54.152 52.037 0.183 0.000 0.635 105 A CB -1.002 18.120 19.000 0.204 0.000 0.810 105 A HN 0.583 nan 8.150 nan 0.000 0.446 106 G N -0.307 108.525 108.800 0.055 0.000 2.498 106 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 106 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 106 G C 1.516 176.405 174.900 -0.019 0.000 1.119 106 G CA 0.984 46.106 45.100 0.036 0.000 0.766 106 G HN 0.625 nan 8.290 nan 0.000 0.552 107 K N -0.291 120.025 120.400 -0.140 0.000 2.209 107 K HA -0.077 4.243 4.320 0.000 0.000 0.204 107 K C 2.072 178.546 176.600 -0.210 0.000 1.048 107 K CA 0.909 57.053 56.287 -0.240 0.000 0.940 107 K CB -0.168 32.066 32.500 -0.442 0.000 0.729 107 K HN 0.343 nan 8.250 nan 0.000 0.451 108 H N 0.681 119.750 119.070 -0.001 0.000 2.423 108 H HA -0.021 4.535 4.556 0.000 0.000 0.297 108 H C 2.103 177.546 175.328 0.192 0.000 1.075 108 H CA 0.999 57.148 56.048 0.169 0.000 1.342 108 H CB -0.030 29.877 29.762 0.242 0.000 1.395 108 H HN 0.144 nan 8.280 nan 0.000 0.530 109 L N 0.366 121.714 121.223 0.208 0.000 2.109 109 L HA -0.151 4.189 4.340 0.000 0.000 0.207 109 L C 2.525 179.455 176.870 0.100 0.000 1.086 109 L CA 0.909 55.837 54.840 0.148 0.000 0.760 109 L CB -0.404 41.713 42.059 0.096 0.000 0.910 109 L HN 0.187 nan 8.230 nan 0.000 0.437 110 Q N 0.123 119.952 119.800 0.048 0.000 2.170 110 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 110 Q C 2.320 178.328 176.000 0.013 0.000 0.976 110 Q CA 1.495 57.305 55.803 0.011 0.000 0.858 110 Q CB -0.204 28.515 28.738 -0.033 0.000 0.907 110 Q HN 0.558 nan 8.270 nan 0.000 0.433 111 A N -0.317 122.516 122.820 0.022 0.000 2.167 111 A HA 0.198 4.518 4.320 0.000 0.000 0.214 111 A C 1.549 179.197 177.584 0.106 0.000 1.151 111 A CA 1.124 53.157 52.037 -0.007 0.000 0.735 111 A CB -0.066 18.844 19.000 -0.150 0.000 0.802 111 A HN 0.488 nan 8.150 nan 0.000 0.467 112 G N -2.635 106.266 108.800 0.169 0.000 2.205 112 G HA2 0.200 4.160 3.960 0.000 0.000 0.180 112 G HA3 0.200 4.160 3.960 0.000 0.000 0.180 112 G C 0.376 175.417 174.900 0.234 0.000 1.004 112 G CA 0.040 45.251 45.100 0.185 0.000 0.670 112 G HN 1.423 nan 8.290 nan 0.000 0.496 113 A N 0.360 123.369 122.820 0.313 0.000 2.425 113 A HA 0.672 4.992 4.320 0.000 0.000 0.249 113 A C 1.239 178.922 177.584 0.164 0.000 1.084 113 A CA 0.967 53.124 52.037 0.201 0.000 0.781 113 A CB 0.371 19.459 19.000 0.147 0.000 1.019 113 A HN 0.353 nan 8.150 nan 0.000 0.490 114 K N 0.338 120.838 120.400 0.167 0.000 2.243 114 K HA 0.050 4.370 4.320 0.000 0.000 0.201 114 K C 0.623 177.324 176.600 0.169 0.000 1.051 114 K CA 1.019 57.430 56.287 0.207 0.000 0.970 114 K CB 0.153 32.883 32.500 0.383 0.000 0.755 114 K HN 0.643 nan 8.250 nan 0.000 0.465 115 K N 0.292 120.798 120.400 0.177 0.000 2.575 115 K HA 0.337 4.657 4.320 0.000 0.000 0.279 115 K C -1.889 174.761 176.600 0.085 0.000 0.969 115 K CA -0.627 55.741 56.287 0.135 0.000 0.868 115 K CB 2.392 35.021 32.500 0.216 0.000 1.457 115 K HN -0.248 nan 8.250 nan 0.000 0.426 116 V N 3.126 123.087 119.914 0.079 0.000 2.709 116 V HA 0.491 4.611 4.120 0.000 0.000 0.308 116 V C -0.923 175.202 176.094 0.052 0.000 1.062 116 V CA -0.925 61.403 62.300 0.045 0.000 0.901 116 V CB 1.714 33.599 31.823 0.105 0.000 1.003 116 V HN 0.687 nan 8.190 nan 0.000 0.425 117 L N 5.775 127.000 121.223 0.003 0.000 2.345 117 L HA 0.632 4.972 4.340 0.000 0.000 0.274 117 L C -0.806 176.070 176.870 0.010 0.000 0.999 117 L CA -0.415 54.430 54.840 0.010 0.000 0.849 117 L CB 1.034 43.068 42.059 -0.041 0.000 1.220 117 L HN 0.591 nan 8.230 nan 0.000 0.422 118 I N 3.734 124.343 120.570 0.063 0.000 2.416 118 I HA 0.087 4.257 4.170 0.000 0.000 0.288 118 I C 1.151 177.332 176.117 0.106 0.000 1.051 118 I CA -0.157 61.196 61.300 0.088 0.000 1.375 118 I CB 1.557 39.621 38.000 0.107 0.000 1.407 118 I HN 0.610 nan 8.210 nan 0.000 0.516 119 T N 3.215 117.842 114.554 0.121 0.000 3.624 119 T HA 0.629 4.979 4.350 0.000 0.000 0.231 119 T C 0.034 174.878 174.700 0.240 0.000 0.865 119 T CA -0.295 61.950 62.100 0.241 0.000 0.926 119 T CB -0.442 68.564 68.868 0.230 0.000 1.189 119 T HN 0.769 nan 8.240 nan 0.000 0.640 120 A N 0.901 123.832 122.820 0.184 0.000 2.490 120 A HA 0.717 5.037 4.320 0.000 0.000 0.292 120 A C -3.020 174.613 177.584 0.083 0.000 1.047 120 A CA -1.481 50.609 52.037 0.089 0.000 0.632 120 A CB 0.148 19.169 19.000 0.035 0.000 1.323 120 A HN 0.241 nan 8.150 nan 0.000 0.448 121 P HA 0.280 nan 4.420 nan 0.000 0.321 121 P C -0.816 176.503 177.300 0.033 0.000 1.338 121 P CA 0.204 63.324 63.100 0.032 0.000 0.764 121 P CB 0.263 31.970 31.700 0.010 0.000 1.641 122 K N -0.670 119.745 120.400 0.024 0.000 2.501 122 K HA 0.591 4.911 4.320 0.000 0.000 0.252 122 K C 0.224 176.833 176.600 0.015 0.000 0.934 122 K CA -0.155 56.141 56.287 0.015 0.000 0.797 122 K CB 1.500 34.010 32.500 0.016 0.000 1.270 122 K HN 0.831 nan 8.250 nan 0.000 0.431 123 G N 2.185 110.988 108.800 0.006 0.000 2.542 123 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 123 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 123 G C -0.829 174.070 174.900 -0.001 0.000 1.286 123 G CA -0.071 45.032 45.100 0.004 0.000 0.904 123 G HN 0.607 nan 8.290 nan 0.000 0.577 124 D N 0.899 121.298 120.400 -0.000 0.000 2.551 124 D HA 0.486 5.126 4.640 0.000 0.000 0.223 124 D C 0.383 176.681 176.300 -0.004 0.000 1.144 124 D CA 0.075 54.071 54.000 -0.007 0.000 1.025 124 D CB -0.615 40.182 40.800 -0.005 0.000 1.085 124 D HN 0.531 nan 8.370 nan 0.000 0.506 125 I N 3.140 123.703 120.570 -0.010 0.000 2.447 125 I HA 0.295 4.465 4.170 0.000 0.000 0.287 125 I C -2.068 174.020 176.117 -0.049 0.000 1.023 125 I CA -2.446 58.852 61.300 -0.004 0.000 1.083 125 I CB 2.108 40.120 38.000 0.019 0.000 1.245 125 I HN 0.069 nan 8.210 nan 0.000 0.434 126 P HA 0.038 nan 4.420 nan 0.000 0.261 126 P C -0.774 176.305 177.300 -0.368 0.000 1.183 126 P CA 0.329 63.297 63.100 -0.220 0.000 0.761 126 P CB 0.356 32.020 31.700 -0.059 0.000 0.785 127 T N 3.716 117.962 114.554 -0.513 0.000 2.823 127 T HA 0.530 4.880 4.350 0.000 0.000 0.279 127 T C -0.743 173.607 174.700 -0.583 0.000 0.998 127 T CA -0.173 61.704 62.100 -0.372 0.000 0.994 127 T CB 0.440 69.206 68.868 -0.169 0.000 0.960 127 T HN 0.127 nan 8.240 nan 0.000 0.448 128 Y N 0.498 120.820 120.300 0.037 0.000 2.477 128 Y HA 0.621 5.171 4.550 0.000 0.000 0.347 128 Y C -0.476 175.428 175.900 0.007 0.000 0.981 128 Y CA -1.197 56.918 58.100 0.025 0.000 1.033 128 Y CB 1.831 40.307 38.460 0.026 0.000 1.245 128 Y HN 0.310 nan 8.280 nan 0.000 0.455 129 V N 3.506 123.518 119.914 0.164 0.000 2.443 129 V HA 0.292 4.412 4.120 0.000 0.000 0.293 129 V C -0.569 175.564 176.094 0.064 0.000 1.021 129 V CA -1.055 61.293 62.300 0.080 0.000 0.848 129 V CB 1.668 33.517 31.823 0.043 0.000 0.998 129 V HN 0.604 nan 8.190 nan 0.000 0.424 130 V N 5.192 125.122 119.914 0.026 0.000 2.540 130 V HA 0.390 4.510 4.120 0.000 0.000 0.297 130 V C 1.471 177.573 176.094 0.014 0.000 1.024 130 V CA 1.853 64.157 62.300 0.006 0.000 1.105 130 V CB 0.313 32.118 31.823 -0.029 0.000 0.938 130 V HN 1.299 nan 8.190 nan 0.000 0.482 131 G N 3.549 112.361 108.800 0.020 0.000 2.195 131 G HA2 -0.209 3.751 3.960 0.000 0.000 0.224 131 G HA3 -0.209 3.751 3.960 0.000 0.000 0.224 131 G C 0.340 175.259 174.900 0.031 0.000 0.990 131 G CA 0.237 45.352 45.100 0.025 0.000 0.639 131 G HN 0.647 nan 8.290 nan 0.000 0.514 132 V N 0.248 120.184 119.914 0.037 0.000 2.948 132 V HA 0.260 4.380 4.120 0.000 0.000 0.234 132 V C 1.399 177.526 176.094 0.055 0.000 1.205 132 V CA 1.888 64.210 62.300 0.037 0.000 1.234 132 V CB 0.426 32.263 31.823 0.023 0.000 1.020 132 V HN 0.749 nan 8.190 nan 0.000 0.491 133 N N -0.111 118.642 118.700 0.090 0.000 2.193 133 N HA -0.008 4.732 4.740 0.000 0.000 0.236 133 N C 1.248 176.879 175.510 0.202 0.000 1.347 133 N CA 0.303 53.432 53.050 0.131 0.000 0.812 133 N CB 0.251 38.819 38.487 0.133 0.000 1.297 133 N HN 0.334 nan 8.380 nan 0.000 0.499 134 E N 1.833 122.110 120.200 0.128 0.000 2.265 134 E HA -0.232 4.118 4.350 0.000 0.000 0.196 134 E C 0.806 177.404 176.600 -0.002 0.000 0.996 134 E CA 1.205 57.628 56.400 0.038 0.000 0.832 134 E CB -0.230 29.454 29.700 -0.028 0.000 0.756 134 E HN 0.605 nan 8.360 nan 0.000 0.491 135 E N 0.389 120.614 120.200 0.043 0.000 2.401 135 E HA -0.063 4.287 4.350 0.000 0.000 0.199 135 E C 1.739 178.370 176.600 0.053 0.000 1.023 135 E CA 0.748 57.170 56.400 0.038 0.000 0.859 135 E CB -0.195 29.527 29.700 0.037 0.000 0.780 135 E HN 0.523 nan 8.360 nan 0.000 0.523 136 G N 0.193 109.057 108.800 0.108 0.000 2.880 136 G HA2 -0.153 3.807 3.960 0.000 0.000 0.209 136 G HA3 -0.153 3.807 3.960 0.000 0.000 0.209 136 G C 0.192 175.177 174.900 0.141 0.000 1.157 136 G CA -0.374 44.824 45.100 0.163 0.000 0.779 136 G HN 0.196 nan 8.290 nan 0.000 0.539 137 Y N 3.045 123.195 120.300 -0.250 0.000 2.497 137 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 137 Y C 0.472 176.283 175.900 -0.149 0.000 1.199 137 Y CA -0.150 57.671 58.100 -0.465 0.000 1.425 137 Y CB 0.777 38.762 38.460 -0.792 0.000 1.291 137 Y HN 0.042 nan 8.280 nan 0.000 0.562 138 T N 1.573 115.524 114.554 -1.006 0.000 2.900 138 T HA 0.166 4.516 4.350 0.000 0.000 0.295 138 T C 0.258 174.347 174.700 -1.018 0.000 1.044 138 T CA -0.672 60.970 62.100 -0.765 0.000 0.995 138 T CB 1.157 69.831 68.868 -0.322 0.000 1.072 138 T HN 0.819 nan 8.240 nan 0.000 0.473 139 H N 2.115 120.783 119.070 -0.671 0.000 2.518 139 H HA 0.124 4.680 4.556 0.000 0.000 0.292 139 H C 2.076 177.183 175.328 -0.369 0.000 1.068 139 H CA 1.918 57.678 56.048 -0.479 0.000 1.275 139 H CB -0.385 29.149 29.762 -0.380 0.000 1.375 139 H HN 0.802 nan 8.280 nan 0.000 0.563 140 A N -0.127 122.476 122.820 -0.361 0.000 2.121 140 A HA -0.070 4.250 4.320 0.000 0.000 0.218 140 A C 0.675 178.112 177.584 -0.246 0.000 1.154 140 A CA 0.739 52.602 52.037 -0.290 0.000 0.679 140 A CB -0.065 18.833 19.000 -0.171 0.000 0.795 140 A HN 0.375 nan 8.150 nan 0.000 0.458 141 D N 0.963 121.225 120.400 -0.230 0.000 2.349 141 D HA 0.130 4.770 4.640 0.000 0.000 0.266 141 D C 1.444 177.716 176.300 -0.047 0.000 1.293 141 D CA 0.978 54.939 54.000 -0.064 0.000 0.926 141 D CB 1.066 41.922 40.800 0.093 0.000 1.090 141 D HN 0.460 nan 8.370 nan 0.000 0.502 142 T N -0.077 114.451 114.554 -0.043 0.000 3.023 142 T HA 0.062 4.412 4.350 0.000 0.000 0.266 142 T C 1.067 175.796 174.700 0.049 0.000 1.093 142 T CA 0.413 62.498 62.100 -0.025 0.000 1.129 142 T CB 0.336 69.191 68.868 -0.022 0.000 0.899 142 T HN 0.305 nan 8.240 nan 0.000 0.491 143 I N 2.106 122.720 120.570 0.074 0.000 2.512 143 I HA 0.531 4.701 4.170 0.000 0.000 0.287 143 I C -0.736 175.458 176.117 0.128 0.000 1.069 143 I CA -1.427 59.933 61.300 0.099 0.000 1.056 143 I CB 2.239 40.291 38.000 0.086 0.000 1.229 143 I HN 0.246 nan 8.210 nan 0.000 0.429 144 I N 1.772 122.434 120.570 0.152 0.000 3.002 144 I HA 0.787 4.957 4.170 0.000 0.000 0.310 144 I C -0.648 175.550 176.117 0.135 0.000 1.087 144 I CA -0.625 60.791 61.300 0.193 0.000 1.017 144 I CB 2.330 40.534 38.000 0.339 0.000 1.226 144 I HN 0.492 nan 8.210 nan 0.000 0.443 145 S N 1.629 117.400 115.700 0.118 0.000 2.513 145 S HA 0.401 4.871 4.470 0.000 0.000 0.299 145 S C -0.220 174.449 174.600 0.115 0.000 1.087 145 S CA -0.601 57.656 58.200 0.095 0.000 1.012 145 S CB 1.483 64.715 63.200 0.053 0.000 1.044 145 S HN 0.791 nan 8.310 nan 0.000 0.485 146 N N 2.754 121.531 118.700 0.129 0.000 2.276 146 N HA 0.461 5.201 4.740 0.000 0.000 0.212 146 N C 0.447 176.076 175.510 0.199 0.000 1.127 146 N CA 0.739 53.861 53.050 0.119 0.000 0.834 146 N CB 0.018 38.512 38.487 0.012 0.000 1.014 146 N HN 1.048 nan 8.380 nan 0.000 0.491 147 A N -0.730 122.189 122.820 0.166 0.000 6.226 147 A HA -0.156 4.164 4.320 0.000 0.000 0.254 147 A C 0.349 178.054 177.584 0.202 0.000 2.160 147 A CA 0.557 52.679 52.037 0.142 0.000 0.705 147 A CB -2.061 17.000 19.000 0.102 0.000 1.036 147 A HN 0.790 nan 8.150 nan 0.000 0.366 148 S N -1.512 114.249 115.700 0.102 0.000 2.745 148 S HA 0.519 4.989 4.470 0.000 0.000 0.292 148 S C 1.502 176.108 174.600 0.011 0.000 1.133 148 S CA 0.243 58.428 58.200 -0.026 0.000 0.998 148 S CB 0.899 64.079 63.200 -0.034 0.000 1.087 148 S HN 2.383 nan 8.310 nan 0.000 0.551 149 C N -0.248 118.970 119.300 -0.137 0.000 2.429 149 C HA 0.006 4.466 4.460 0.000 0.000 0.277 149 C C 2.537 177.562 174.990 0.058 0.000 1.262 149 C CA 1.161 60.241 59.018 0.103 0.000 1.733 149 C CB -2.279 25.581 27.740 0.200 0.000 2.010 149 C HN 0.895 nan 8.230 nan 0.000 0.483 150 T N 1.304 115.893 114.554 0.057 0.000 2.821 150 T HA -0.111 4.239 4.350 0.000 0.000 0.267 150 T C 1.853 176.436 174.700 -0.196 0.000 1.046 150 T CA 2.271 64.279 62.100 -0.154 0.000 1.139 150 T CB -0.614 68.297 68.868 0.072 0.000 0.871 150 T HN 0.701 nan 8.240 nan 0.000 0.454 151 T N 2.028 116.534 114.554 -0.080 0.000 2.821 151 T HA -0.061 4.289 4.350 0.000 0.000 0.267 151 T C 1.920 176.570 174.700 -0.083 0.000 1.046 151 T CA 1.092 63.146 62.100 -0.077 0.000 1.139 151 T CB -0.376 68.480 68.868 -0.021 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 N N -0.001 118.684 118.700 -0.025 0.000 2.396 152 N HA -0.026 4.714 4.740 0.000 0.000 0.180 152 N C 1.923 177.386 175.510 -0.079 0.000 1.028 152 N CA 0.572 53.622 53.050 -0.001 0.000 0.893 152 N CB -0.238 38.323 38.487 0.123 0.000 0.967 152 N HN 0.412 nan 8.380 nan 0.000 0.440 153 C N -0.679 118.484 119.300 -0.229 0.000 2.505 153 C HA 0.219 4.679 4.460 0.000 0.000 0.279 153 C C 2.293 177.181 174.990 -0.170 0.000 1.316 153 C CA 0.023 58.880 59.018 -0.268 0.000 1.720 153 C CB -0.995 26.255 27.740 -0.816 0.000 2.050 153 C HN 0.389 nan 8.230 nan 0.000 0.493 154 L N 2.060 123.095 121.223 -0.313 0.000 2.007 154 L HA 0.218 4.558 4.340 0.000 0.000 0.205 154 L C 2.824 179.308 176.870 -0.644 0.000 1.073 154 L CA 2.418 56.909 54.840 -0.583 0.000 0.744 154 L CB -1.165 40.651 42.059 -0.406 0.000 0.898 154 L HN 0.360 nan 8.230 nan 0.000 0.435 155 A N 0.138 122.760 122.820 -0.329 0.000 1.896 155 A HA -0.229 4.091 4.320 0.000 0.000 0.220 155 A C 0.076 177.552 177.584 -0.179 0.000 1.206 155 A CA 2.527 54.430 52.037 -0.222 0.000 0.647 155 A CB -2.245 16.689 19.000 -0.112 0.000 0.828 155 A HN 0.418 nan 8.150 nan 0.000 0.455 156 P HA -0.198 nan 4.420 nan 0.000 0.214 156 P C 1.465 178.802 177.300 0.062 0.000 1.163 156 P CA 1.810 64.907 63.100 -0.005 0.000 0.889 156 P CB -0.258 31.465 31.700 0.038 0.000 0.790 157 F N -2.495 117.430 119.950 -0.042 0.000 2.512 157 F HA 0.085 4.612 4.527 0.000 0.000 0.296 157 F C 1.635 177.522 175.800 0.146 0.000 1.110 157 F CA 0.366 58.365 58.000 -0.002 0.000 1.446 157 F CB -1.577 37.189 39.000 -0.390 0.000 1.092 157 F HN -0.303 nan 8.300 nan 0.000 0.554 158 V N 1.319 121.052 119.914 -0.300 0.000 2.427 158 V HA -0.238 3.882 4.120 0.000 0.000 0.248 158 V C 2.687 178.791 176.094 0.016 0.000 1.051 158 V CA 2.109 64.317 62.300 -0.154 0.000 1.048 158 V CB -0.659 30.992 31.823 -0.286 0.000 0.666 158 V HN 0.442 nan 8.190 nan 0.000 0.456 159 K N -0.029 120.374 120.400 0.006 0.000 2.057 159 K HA -0.163 4.157 4.320 0.000 0.000 0.207 159 K C 2.003 178.655 176.600 0.086 0.000 1.049 159 K CA 1.692 58.001 56.287 0.037 0.000 0.931 159 K CB -0.126 32.391 32.500 0.028 0.000 0.714 159 K HN 0.342 nan 8.250 nan 0.000 0.440 160 V N 1.587 121.605 119.914 0.173 0.000 2.358 160 V HA -0.228 3.892 4.120 0.000 0.000 0.246 160 V C 2.299 178.488 176.094 0.159 0.000 1.047 160 V CA 1.480 63.893 62.300 0.190 0.000 1.035 160 V CB -0.356 31.687 31.823 0.366 0.000 0.658 160 V HN 0.307 nan 8.190 nan 0.000 0.452 161 L N 0.070 121.469 121.223 0.294 0.000 2.046 161 L HA -0.205 4.135 4.340 0.000 0.000 0.208 161 L C 2.392 179.379 176.870 0.194 0.000 1.077 161 L CA 1.998 57.030 54.840 0.319 0.000 0.747 161 L CB -0.617 41.664 42.059 0.371 0.000 0.896 161 L HN 0.383 nan 8.230 nan 0.000 0.432 162 D N -0.476 119.993 120.400 0.115 0.000 2.117 162 D HA -0.190 4.450 4.640 0.000 0.000 0.198 162 D C 2.275 178.580 176.300 0.009 0.000 0.982 162 D CA 1.268 55.305 54.000 0.061 0.000 0.828 162 D CB 0.124 40.946 40.800 0.036 0.000 0.967 162 D HN 0.298 nan 8.370 nan 0.000 0.464 163 Q N -0.544 119.244 119.800 -0.019 0.000 2.046 163 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 163 Q C 2.016 177.917 176.000 -0.165 0.000 0.975 163 Q CA 1.065 56.827 55.803 -0.067 0.000 0.836 163 Q CB 0.033 28.739 28.738 -0.052 0.000 0.896 163 Q HN 0.050 nan 8.270 nan 0.000 0.428 164 K N -0.447 119.773 120.400 -0.301 0.000 2.167 164 K HA -0.012 4.308 4.320 0.000 0.000 0.203 164 K C 1.018 177.076 176.600 -0.904 0.000 1.052 164 K CA 1.059 56.931 56.287 -0.692 0.000 0.956 164 K CB 0.327 32.188 32.500 -1.064 0.000 0.735 164 K HN 0.106 nan 8.250 nan 0.000 0.451 165 F N -1.492 118.435 119.950 -0.038 0.000 2.789 165 F HA 0.364 4.891 4.527 0.000 0.000 0.320 165 F C 0.450 176.241 175.800 -0.014 0.000 1.079 165 F CA -0.092 57.889 58.000 -0.033 0.000 1.205 165 F CB 0.692 39.664 39.000 -0.047 0.000 1.046 165 F HN -0.054 nan 8.300 nan 0.000 0.586 166 G N 2.609 111.478 108.800 0.115 0.000 3.429 166 G HA2 -0.227 3.733 3.960 0.000 0.000 0.605 166 G HA3 -0.227 3.733 3.960 0.000 0.000 0.605 166 G C -0.548 174.407 174.900 0.091 0.000 0.973 166 G CA -0.756 44.390 45.100 0.076 0.000 0.774 166 G HN 0.225 nan 8.290 nan 0.000 0.422 167 I N 3.142 123.756 120.570 0.073 0.000 2.396 167 I HA 0.223 4.393 4.170 0.000 0.000 0.289 167 I C 1.771 177.912 176.117 0.039 0.000 1.056 167 I CA -0.644 60.693 61.300 0.062 0.000 1.365 167 I CB 0.914 38.947 38.000 0.055 0.000 1.407 167 I HN 0.484 nan 8.210 nan 0.000 0.509 168 I N 5.750 126.341 120.570 0.035 0.000 2.429 168 I HA -0.018 4.152 4.170 0.000 0.000 0.247 168 I C 0.813 176.941 176.117 0.017 0.000 1.099 168 I CA 0.856 62.171 61.300 0.024 0.000 1.422 168 I CB -0.054 37.960 38.000 0.022 0.000 1.112 168 I HN 0.617 nan 8.210 nan 0.000 0.430 169 K N 0.499 120.910 120.400 0.018 0.000 2.685 169 K HA 0.586 4.906 4.320 0.000 0.000 0.290 169 K C -1.137 175.471 176.600 0.014 0.000 1.018 169 K CA -0.657 55.638 56.287 0.012 0.000 0.860 169 K CB 1.696 34.201 32.500 0.008 0.000 1.498 169 K HN 0.043 nan 8.250 nan 0.000 0.390 170 G N 0.146 108.952 108.800 0.010 0.000 2.550 170 G HA2 0.626 4.586 3.960 0.000 0.000 0.293 170 G HA3 0.626 4.586 3.960 0.000 0.000 0.293 170 G C -1.666 173.238 174.900 0.006 0.000 1.402 170 G CA -0.527 44.581 45.100 0.013 0.000 0.784 170 G HN 0.606 nan 8.290 nan 0.000 0.482 171 T N 0.581 115.141 114.554 0.010 0.000 2.896 171 T HA 0.729 5.079 4.350 0.000 0.000 0.297 171 T C -0.657 174.049 174.700 0.010 0.000 1.108 171 T CA -0.609 61.494 62.100 0.005 0.000 1.004 171 T CB 1.884 70.755 68.868 0.005 0.000 1.159 171 T HN 0.765 nan 8.240 nan 0.000 0.499 172 M N 1.658 121.261 119.600 0.006 0.000 2.550 172 M HA 0.617 5.097 4.480 0.000 0.000 0.292 172 M C -1.852 174.456 176.300 0.013 0.000 1.221 172 M CA -0.305 55.002 55.300 0.012 0.000 0.873 172 M CB 2.201 34.803 32.600 0.003 0.000 1.727 172 M HN 0.682 nan 8.290 nan 0.000 0.459 173 T N 2.036 116.601 114.554 0.019 0.000 2.928 173 T HA 0.416 4.766 4.350 0.000 0.000 0.296 173 T C -0.973 173.749 174.700 0.037 0.000 1.000 173 T CA -0.349 61.764 62.100 0.021 0.000 0.989 173 T CB 1.537 70.411 68.868 0.010 0.000 1.005 173 T HN 0.700 nan 8.240 nan 0.000 0.442 174 T N 2.208 116.802 114.554 0.067 0.000 2.779 174 T HA 0.464 4.814 4.350 0.000 0.000 0.280 174 T C -0.239 174.521 174.700 0.101 0.000 0.987 174 T CA -0.375 61.795 62.100 0.117 0.000 0.966 174 T CB 0.543 69.553 68.868 0.236 0.000 0.933 174 T HN 0.475 nan 8.240 nan 0.000 0.442 175 T N 6.119 120.703 114.554 0.050 0.000 2.794 175 T HA 0.239 4.589 4.350 0.000 0.000 0.304 175 T C -0.474 174.251 174.700 0.042 0.000 0.973 175 T CA -0.353 61.768 62.100 0.034 0.000 0.972 175 T CB -0.329 68.527 68.868 -0.019 0.000 0.952 175 T HN 0.556 nan 8.240 nan 0.000 0.509 176 H N 2.004 121.061 119.070 -0.021 0.000 2.457 176 H HA 0.420 4.976 4.556 0.000 0.000 0.335 176 H C 0.097 175.392 175.328 -0.054 0.000 1.115 176 H CA -0.448 55.571 56.048 -0.049 0.000 1.219 176 H CB 1.478 31.239 29.762 -0.001 0.000 1.471 176 H HN 0.441 nan 8.280 nan 0.000 0.491 177 S N 3.170 118.829 115.700 -0.068 0.000 2.576 177 S HA 0.018 4.488 4.470 0.000 0.000 0.272 177 S C -0.390 174.290 174.600 0.133 0.000 1.352 177 S CA -0.289 57.859 58.200 -0.086 0.000 1.021 177 S CB -0.034 63.008 63.200 -0.262 0.000 0.887 177 S HN 0.479 nan 8.310 nan 0.000 0.542 178 Y N 0.334 120.701 120.300 0.112 0.000 2.357 178 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 178 Y C 0.722 176.676 175.900 0.090 0.000 1.260 178 Y CA -0.929 57.223 58.100 0.086 0.000 1.425 178 Y CB -0.356 38.131 38.460 0.045 0.000 1.326 178 Y HN 0.602 nan 8.280 nan 0.000 0.580 179 T N -2.546 112.198 114.554 0.317 0.000 2.864 179 T HA 0.512 4.862 4.350 0.000 0.000 0.289 179 T C 1.024 175.831 174.700 0.180 0.000 1.082 179 T CA -0.561 61.669 62.100 0.217 0.000 1.009 179 T CB 1.234 70.174 68.868 0.120 0.000 1.234 179 T HN 0.917 nan 8.240 nan 0.000 0.526 180 G N -0.306 108.572 108.800 0.130 0.000 2.501 180 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 180 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 180 G C 0.946 175.892 174.900 0.075 0.000 1.114 180 G CA 0.976 46.132 45.100 0.092 0.000 0.757 180 G HN 0.882 nan 8.290 nan 0.000 0.559 181 D N -0.589 119.861 120.400 0.084 0.000 2.312 181 D HA 0.020 4.660 4.640 0.000 0.000 0.211 181 D C 1.557 177.962 176.300 0.175 0.000 0.964 181 D CA 0.299 54.365 54.000 0.110 0.000 0.877 181 D CB 0.116 40.981 40.800 0.109 0.000 0.924 181 D HN 0.366 nan 8.370 nan 0.000 0.515 182 Q N -0.077 119.786 119.800 0.105 0.000 2.249 182 Q HA 0.361 4.701 4.340 0.000 0.000 0.226 182 Q C -0.229 175.801 176.000 0.049 0.000 0.983 182 Q CA -0.683 55.157 55.803 0.062 0.000 0.930 182 Q CB 1.018 29.766 28.738 0.017 0.000 1.193 182 Q HN -0.014 nan 8.270 nan 0.000 0.508 183 R N 1.227 121.740 120.500 0.021 0.000 2.474 183 R HA 0.154 4.494 4.340 0.000 0.000 0.295 183 R C 0.672 176.937 176.300 -0.058 0.000 0.980 183 R CA -0.480 55.622 56.100 0.003 0.000 0.934 183 R CB 0.829 31.146 30.300 0.028 0.000 1.101 183 R HN 0.573 nan 8.270 nan 0.000 0.469 184 L N 2.260 123.444 121.223 -0.065 0.000 2.017 184 L HA 0.043 4.383 4.340 0.000 0.000 0.208 184 L C 0.250 177.075 176.870 -0.075 0.000 1.073 184 L CA 1.991 56.772 54.840 -0.098 0.000 0.745 184 L CB 0.015 42.031 42.059 -0.072 0.000 0.894 184 L HN 0.442 nan 8.230 nan 0.000 0.432 185 L N -0.538 120.659 121.223 -0.044 0.000 2.371 185 L HA 0.321 4.661 4.340 0.000 0.000 0.262 185 L C -0.767 176.091 176.870 -0.020 0.000 1.006 185 L CA -1.313 53.508 54.840 -0.032 0.000 0.818 185 L CB 1.550 43.595 42.059 -0.024 0.000 1.354 185 L HN -0.177 nan 8.230 nan 0.000 0.415 186 D N 2.495 122.885 120.400 -0.017 0.000 2.819 186 D HA 0.264 4.905 4.640 0.000 0.000 0.236 186 D C -0.111 176.190 176.300 0.000 0.000 1.181 186 D CA 0.836 54.830 54.000 -0.009 0.000 0.855 186 D CB 0.460 41.255 40.800 -0.008 0.000 1.146 186 D HN 0.637 nan 8.370 nan 0.000 0.540 187 A N 1.873 124.701 122.820 0.012 0.000 2.588 187 A HA 0.674 4.994 4.320 0.000 0.000 0.290 187 A C 0.228 177.837 177.584 0.042 0.000 1.136 187 A CA -0.496 51.553 52.037 0.020 0.000 0.681 187 A CB 0.832 19.841 19.000 0.015 0.000 1.282 187 A HN 0.463 nan 8.150 nan 0.000 0.421 191 R N 1.409 122.012 120.500 0.172 0.000 2.120 191 R HA -0.054 4.286 4.340 0.000 0.000 0.234 191 R C 0.096 176.509 176.300 0.189 0.000 1.123 191 R CA 1.330 57.512 56.100 0.137 0.000 0.975 191 R CB 0.092 30.426 30.300 0.057 0.000 0.866 191 R HN 0.220 nan 8.270 nan 0.000 0.446 192 D N 1.198 121.810 120.400 0.353 0.000 2.380 192 D HA 0.076 4.716 4.640 0.000 0.000 0.230 192 D C 0.996 177.266 176.300 -0.050 0.000 1.154 192 D CA -0.252 53.777 54.000 0.048 0.000 0.859 192 D CB 1.114 41.849 40.800 -0.107 0.000 1.045 192 D HN 0.183 nan 8.370 nan 0.000 0.495 193 L N 3.500 124.713 121.223 -0.016 0.000 2.353 193 L HA -0.120 4.220 4.340 0.000 0.000 0.220 193 L C 2.366 179.200 176.870 -0.059 0.000 1.133 193 L CA 0.737 55.563 54.840 -0.022 0.000 0.798 193 L CB -0.086 41.969 42.059 -0.008 0.000 0.922 193 L HN 0.301 nan 8.230 nan 0.000 0.445 194 R N -0.291 120.153 120.500 -0.093 0.000 2.090 194 R HA 0.029 4.369 4.340 0.000 0.000 0.219 194 R C 2.130 178.342 176.300 -0.147 0.000 1.100 194 R CA 0.372 56.416 56.100 -0.094 0.000 0.991 194 R CB -0.132 30.123 30.300 -0.075 0.000 0.893 194 R HN 0.299 nan 8.270 nan 0.000 0.443 195 R N 0.783 121.116 120.500 -0.279 0.000 2.285 195 R HA 0.049 4.389 4.340 0.000 0.000 0.213 195 R C 1.860 177.966 176.300 -0.323 0.000 1.068 195 R CA 0.749 56.612 56.100 -0.394 0.000 1.004 195 R CB -0.040 29.796 30.300 -0.774 0.000 0.873 195 R HN 0.160 nan 8.270 nan 0.000 0.467 196 A N 1.113 123.810 122.820 -0.205 0.000 2.119 196 A HA -0.016 4.304 4.320 0.000 0.000 0.216 196 A C 0.627 178.195 177.584 -0.027 0.000 1.152 196 A CA 0.490 52.510 52.037 -0.028 0.000 0.708 196 A CB 0.083 19.098 19.000 0.024 0.000 0.805 196 A HN 0.013 nan 8.150 nan 0.000 0.460 197 R N 0.054 120.522 120.500 -0.053 0.000 2.410 197 R HA 0.465 4.805 4.340 0.000 0.000 0.288 197 R C 0.247 176.521 176.300 -0.044 0.000 1.051 197 R CA 0.122 56.199 56.100 -0.039 0.000 1.021 197 R CB -0.068 30.210 30.300 -0.036 0.000 1.032 197 R HN 0.220 nan 8.270 nan 0.000 0.481 198 A N 2.275 125.072 122.820 -0.040 0.000 2.547 198 A HA 0.044 4.364 4.320 0.000 0.000 0.269 198 A C 1.484 179.027 177.584 -0.068 0.000 1.041 198 A CA 0.867 52.871 52.037 -0.055 0.000 0.855 198 A CB -0.314 18.660 19.000 -0.043 0.000 0.934 198 A HN 0.864 nan 8.150 nan 0.000 0.521 199 A N 2.212 124.964 122.820 -0.113 0.000 1.972 199 A HA -0.116 4.204 4.320 0.000 0.000 0.219 199 A C 1.835 179.352 177.584 -0.112 0.000 1.169 199 A CA 1.910 53.870 52.037 -0.129 0.000 0.635 199 A CB -0.568 18.287 19.000 -0.242 0.000 0.810 199 A HN 0.970 nan 8.150 nan 0.000 0.446 200 C N -0.883 118.321 119.300 -0.160 0.000 2.697 200 C HA 0.385 4.845 4.460 0.000 0.000 0.267 200 C C 1.797 176.790 174.990 0.006 0.000 1.278 200 C CA -0.039 58.947 59.018 -0.054 0.000 1.708 200 C CB -1.372 26.313 27.740 -0.092 0.000 1.860 200 C HN 0.578 nan 8.230 nan 0.000 0.589 201 L N 0.033 121.250 121.223 -0.010 0.000 2.701 201 L HA 0.245 4.585 4.340 0.000 0.000 0.238 201 L C -0.143 176.733 176.870 0.011 0.000 1.106 201 L CA 0.491 55.332 54.840 0.002 0.000 0.898 201 L CB -0.208 41.844 42.059 -0.010 0.000 1.188 201 L HN 0.320 nan 8.230 nan 0.000 0.508 202 N N -0.588 118.120 118.700 0.015 0.000 2.405 202 N HA 0.521 5.261 4.740 0.000 0.000 0.285 202 N C -1.063 174.466 175.510 0.032 0.000 1.262 202 N CA -0.608 52.452 53.050 0.017 0.000 0.773 202 N CB 2.375 40.863 38.487 0.002 0.000 1.490 202 N HN -0.100 nan 8.380 nan 0.000 0.486 203 I N 1.426 122.011 120.570 0.025 0.000 2.312 203 I HA 0.305 4.475 4.170 0.000 0.000 0.290 203 I C -0.837 175.289 176.117 0.016 0.000 1.008 203 I CA -0.710 60.607 61.300 0.029 0.000 1.226 203 I CB 0.981 38.995 38.000 0.023 0.000 1.371 203 I HN 0.128 nan 8.210 nan 0.000 0.468 204 V N 8.850 128.774 119.914 0.016 0.000 2.304 204 V HA 0.298 4.418 4.120 0.000 0.000 0.278 204 V C -2.280 173.807 176.094 -0.011 0.000 1.018 204 V CA -1.818 60.479 62.300 -0.005 0.000 0.814 204 V CB 1.145 32.958 31.823 -0.016 0.000 1.021 204 V HN 0.549 nan 8.190 nan 0.000 0.440 205 P HA 0.366 nan 4.420 nan 0.000 0.271 205 P C -0.176 177.105 177.300 -0.032 0.000 1.216 205 P CA 0.354 63.444 63.100 -0.016 0.000 0.776 205 P CB 0.865 32.557 31.700 -0.013 0.000 0.881 206 T N 0.955 115.490 114.554 -0.032 0.000 2.840 206 T HA 0.363 4.713 4.350 0.000 0.000 0.317 206 T C -0.547 174.132 174.700 -0.035 0.000 1.401 206 T CA -0.431 61.642 62.100 -0.045 0.000 1.028 206 T CB 0.562 69.389 68.868 -0.069 0.000 1.317 206 T HN 0.122 nan 8.240 nan 0.000 0.495 207 S N 1.265 116.945 115.700 -0.033 0.000 2.600 207 S HA 0.615 5.085 4.470 0.000 0.000 0.265 207 S C -0.131 174.452 174.600 -0.029 0.000 1.325 207 S CA -0.295 57.890 58.200 -0.024 0.000 1.002 207 S CB 1.134 64.323 63.200 -0.019 0.000 0.921 207 S HN 0.800 nan 8.310 nan 0.000 0.554 208 T N -0.363 114.177 114.554 -0.022 0.000 2.993 208 T HA 0.537 4.887 4.350 0.000 0.000 0.312 208 T C 0.614 175.302 174.700 -0.019 0.000 1.115 208 T CA -0.262 61.825 62.100 -0.023 0.000 1.027 208 T CB 1.092 69.952 68.868 -0.014 0.000 1.116 208 T HN 0.597 nan 8.240 nan 0.000 0.464 209 G N 1.467 110.255 108.800 -0.020 0.000 3.088 209 G HA2 0.385 4.345 3.960 0.000 0.000 0.217 209 G HA3 0.385 4.345 3.960 0.000 0.000 0.217 209 G C 1.606 176.492 174.900 -0.023 0.000 1.159 209 G CA 0.662 45.750 45.100 -0.020 0.000 0.760 209 G HN 0.986 nan 8.290 nan 0.000 0.550 210 A N 1.389 124.195 122.820 -0.024 0.000 1.958 210 A HA 0.039 4.359 4.320 0.000 0.000 0.221 210 A C 2.737 180.293 177.584 -0.047 0.000 1.178 210 A CA 2.440 54.456 52.037 -0.035 0.000 0.642 210 A CB -0.637 18.343 19.000 -0.034 0.000 0.816 210 A HN 0.745 nan 8.150 nan 0.000 0.453 211 A N 0.640 123.436 122.820 -0.039 0.000 1.873 211 A HA -0.165 4.155 4.320 0.000 0.000 0.215 211 A C 2.111 179.672 177.584 -0.039 0.000 1.186 211 A CA 1.975 53.987 52.037 -0.041 0.000 0.616 211 A CB -0.472 18.510 19.000 -0.029 0.000 0.823 211 A HN 0.753 nan 8.150 nan 0.000 0.442 212 K N -0.634 119.748 120.400 -0.031 0.000 2.167 212 K HA 0.243 4.563 4.320 0.000 0.000 0.203 212 K C 1.941 178.522 176.600 -0.033 0.000 1.052 212 K CA 1.103 57.373 56.287 -0.028 0.000 0.956 212 K CB -0.373 32.114 32.500 -0.022 0.000 0.735 212 K HN 0.225 nan 8.250 nan 0.000 0.451 213 A N 1.692 124.491 122.820 -0.034 0.000 1.969 213 A HA -0.029 4.291 4.320 0.000 0.000 0.218 213 A C 2.332 179.889 177.584 -0.044 0.000 1.169 213 A CA 1.167 53.183 52.037 -0.036 0.000 0.635 213 A CB -0.617 18.366 19.000 -0.029 0.000 0.810 213 A HN 0.136 nan 8.150 nan 0.000 0.445 214 V N -0.107 119.774 119.914 -0.054 0.000 2.332 214 V HA -0.275 3.845 4.120 0.000 0.000 0.248 214 V C 3.000 179.063 176.094 -0.052 0.000 1.055 214 V CA 1.914 64.174 62.300 -0.066 0.000 1.038 214 V CB -1.090 30.678 31.823 -0.091 0.000 0.651 214 V HN 0.607 nan 8.190 nan 0.000 0.450 215 A N -0.700 122.094 122.820 -0.043 0.000 2.067 215 A HA -0.095 4.225 4.320 0.000 0.000 0.219 215 A C 2.194 179.757 177.584 -0.034 0.000 1.158 215 A CA 1.346 53.363 52.037 -0.034 0.000 0.661 215 A CB -0.424 18.559 19.000 -0.028 0.000 0.801 215 A HN 0.521 nan 8.150 nan 0.000 0.452 216 L N -0.283 120.916 121.223 -0.041 0.000 2.056 216 L HA -0.133 4.207 4.340 0.000 0.000 0.207 216 L C 2.445 179.284 176.870 -0.052 0.000 1.078 216 L CA 1.608 56.418 54.840 -0.050 0.000 0.749 216 L CB -0.302 41.720 42.059 -0.061 0.000 0.901 216 L HN 0.460 nan 8.230 nan 0.000 0.433 217 V N -3.956 115.933 119.914 -0.043 0.000 3.506 217 V HA 0.124 4.244 4.120 0.000 0.000 0.263 217 V C 0.916 177.004 176.094 -0.011 0.000 1.203 217 V CA 0.217 62.503 62.300 -0.024 0.000 1.133 217 V CB 0.077 31.892 31.823 -0.013 0.000 0.802 217 V HN 0.208 nan 8.190 nan 0.000 0.459 218 L N 0.861 122.071 121.223 -0.021 0.000 2.480 218 L HA 0.422 4.762 4.340 0.000 0.000 0.253 218 L C -1.922 174.939 176.870 -0.016 0.000 1.324 218 L CA -1.360 53.471 54.840 -0.016 0.000 0.916 218 L CB 1.845 43.889 42.059 -0.025 0.000 1.160 218 L HN 0.032 nan 8.230 nan 0.000 0.503 219 P HA -0.206 nan 4.420 nan 0.000 0.218 219 P C 1.214 178.509 177.300 -0.009 0.000 1.150 219 P CA 1.290 64.383 63.100 -0.011 0.000 0.841 219 P CB 0.234 31.930 31.700 -0.007 0.000 0.784 220 N N -1.252 117.444 118.700 -0.006 0.000 2.453 220 N HA -0.082 4.658 4.740 0.000 0.000 0.183 220 N C 1.096 176.604 175.510 -0.005 0.000 1.041 220 N CA 0.686 53.734 53.050 -0.004 0.000 0.900 220 N CB -0.492 37.994 38.487 -0.001 0.000 0.961 220 N HN -0.020 nan 8.380 nan 0.000 0.443 221 L N 0.326 121.542 121.223 -0.010 0.000 2.628 221 L HA 0.178 4.518 4.340 0.000 0.000 0.229 221 L C 0.532 177.393 176.870 -0.014 0.000 1.137 221 L CA 0.195 55.027 54.840 -0.013 0.000 0.909 221 L CB -1.058 40.987 42.059 -0.023 0.000 1.137 221 L HN 0.173 nan 8.230 nan 0.000 0.470 222 K N 0.493 120.885 120.400 -0.013 0.000 2.511 222 K HA 0.121 4.441 4.320 0.000 0.000 0.280 222 K C 1.261 177.855 176.600 -0.010 0.000 1.008 222 K CA 0.964 57.243 56.287 -0.013 0.000 1.050 222 K CB 0.298 32.791 32.500 -0.012 0.000 0.889 222 K HN 0.330 nan 8.250 nan 0.000 0.484 223 G N 3.518 112.311 108.800 -0.011 0.000 2.175 223 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 223 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 223 G C 0.608 175.504 174.900 -0.007 0.000 0.979 223 G CA 0.936 46.031 45.100 -0.009 0.000 0.663 223 G HN 0.757 nan 8.290 nan 0.000 0.533 224 K N -0.940 119.456 120.400 -0.008 0.000 2.352 224 K HA 0.438 4.758 4.320 0.000 0.000 0.194 224 K C 0.888 177.484 176.600 -0.007 0.000 1.038 224 K CA 0.291 56.575 56.287 -0.005 0.000 1.023 224 K CB 0.425 32.923 32.500 -0.002 0.000 0.840 224 K HN 0.409 nan 8.250 nan 0.000 0.519 225 L N 0.134 121.349 121.223 -0.013 0.000 2.333 225 L HA 0.446 4.786 4.340 0.000 0.000 0.263 225 L C -0.659 176.202 176.870 -0.016 0.000 1.014 225 L CA -1.157 53.674 54.840 -0.016 0.000 0.820 225 L CB 1.767 43.809 42.059 -0.028 0.000 1.352 225 L HN -0.083 nan 8.230 nan 0.000 0.421 226 N N -0.619 118.073 118.700 -0.014 0.000 3.116 226 N HA 0.825 5.565 4.740 0.000 0.000 0.244 226 N C -1.113 174.391 175.510 -0.010 0.000 1.485 226 N CA 0.260 53.303 53.050 -0.012 0.000 0.884 226 N CB 2.456 40.937 38.487 -0.009 0.000 1.415 226 N HN 0.869 nan 8.380 nan 0.000 0.524 227 G N -0.578 108.217 108.800 -0.008 0.000 2.325 227 G HA2 0.528 4.488 3.960 0.000 0.000 0.295 227 G HA3 0.528 4.488 3.960 0.000 0.000 0.295 227 G C -1.851 173.047 174.900 -0.003 0.000 1.274 227 G CA 0.017 45.114 45.100 -0.004 0.000 0.857 227 G HN 0.935 nan 8.290 nan 0.000 0.499 228 I N -3.139 117.432 120.570 0.002 0.000 3.263 228 I HA 0.981 5.151 4.170 0.000 0.000 0.314 228 I C -0.241 175.882 176.117 0.011 0.000 1.269 228 I CA -1.467 59.834 61.300 0.001 0.000 0.942 228 I CB 1.505 39.505 38.000 -0.002 0.000 1.305 228 I HN 1.524 nan 8.210 nan 0.000 0.474 229 A N 2.112 124.936 122.820 0.006 0.000 2.401 229 A HA 0.937 5.257 4.320 0.000 0.000 0.310 229 A C -1.282 176.311 177.584 0.016 0.000 1.075 229 A CA -0.631 51.417 52.037 0.020 0.000 0.746 229 A CB 1.354 20.351 19.000 -0.005 0.000 1.277 229 A HN 0.754 nan 8.150 nan 0.000 0.425 230 L N 3.040 124.286 121.223 0.038 0.000 2.345 230 L HA 0.409 4.749 4.340 0.000 0.000 0.274 230 L C -0.203 176.701 176.870 0.058 0.000 0.999 230 L CA -0.813 54.046 54.840 0.033 0.000 0.849 230 L CB 1.259 43.334 42.059 0.028 0.000 1.220 230 L HN 0.636 nan 8.230 nan 0.000 0.422 231 R N 2.710 123.239 120.500 0.049 0.000 2.389 231 R HA 0.477 4.817 4.340 0.000 0.000 0.295 231 R C -0.293 176.065 176.300 0.096 0.000 1.075 231 R CA -0.232 55.919 56.100 0.086 0.000 1.005 231 R CB 1.501 31.840 30.300 0.065 0.000 0.987 231 R HN 0.461 nan 8.270 nan 0.000 0.452 232 V N 0.431 120.416 119.914 0.118 0.000 3.074 232 V HA 0.535 4.655 4.120 0.000 0.000 0.314 232 V C -2.381 173.820 176.094 0.177 0.000 1.117 232 V CA -2.675 59.693 62.300 0.113 0.000 1.014 232 V CB 2.342 34.208 31.823 0.071 0.000 1.057 232 V HN 0.445 nan 8.190 nan 0.000 0.438 233 P HA 0.160 nan 4.420 nan 0.000 0.262 233 P C -0.108 177.297 177.300 0.175 0.000 1.647 233 P CA 0.582 63.857 63.100 0.292 0.000 0.865 233 P CB -0.938 30.873 31.700 0.185 0.000 1.834 234 T N -3.705 110.810 114.554 -0.065 0.000 2.863 234 T HA 0.426 4.776 4.350 0.000 0.000 0.285 234 T C -2.209 172.063 174.700 -0.713 0.000 1.009 234 T CA -2.507 59.462 62.100 -0.219 0.000 0.989 234 T CB 2.457 71.254 68.868 -0.118 0.000 1.004 234 T HN -0.167 nan 8.240 nan 0.000 0.455 235 P HA 0.111 nan 4.420 nan 0.000 0.231 235 P C -0.042 177.030 177.300 -0.380 0.000 1.168 235 P CA 0.509 63.195 63.100 -0.690 0.000 0.779 235 P CB 0.092 31.660 31.700 -0.220 0.000 0.844 236 N N -1.540 116.998 118.700 -0.270 0.000 3.171 236 N HA 0.306 5.046 4.740 0.000 0.000 0.239 236 N C -1.971 173.442 175.510 -0.162 0.000 1.275 236 N CA -0.310 52.633 53.050 -0.177 0.000 0.920 236 N CB 1.069 39.500 38.487 -0.095 0.000 1.554 236 N HN -0.272 nan 8.380 nan 0.000 0.504 237 V N 0.465 120.266 119.914 -0.188 0.000 3.231 237 V HA -0.058 4.062 4.120 0.000 0.000 0.466 237 V C -0.661 175.259 176.094 -0.290 0.000 0.682 237 V CA 0.215 62.408 62.300 -0.178 0.000 2.006 237 V CB -1.333 30.468 31.823 -0.038 0.000 2.469 237 V HN 0.824 nan 8.190 nan 0.000 0.497 238 S N 2.369 117.733 115.700 -0.561 0.000 2.740 238 S HA 0.945 5.415 4.470 0.000 0.000 0.300 238 S C -0.581 173.727 174.600 -0.486 0.000 1.147 238 S CA -0.346 57.448 58.200 -0.676 0.000 0.871 238 S CB 2.582 65.027 63.200 -1.258 0.000 1.173 238 S HN 1.701 nan 8.310 nan 0.000 0.510 239 V N 1.728 121.481 119.914 -0.269 0.000 2.777 239 V HA 0.663 4.783 4.120 0.000 0.000 0.306 239 V C -1.381 174.718 176.094 0.007 0.000 1.112 239 V CA -0.665 61.511 62.300 -0.207 0.000 0.917 239 V CB 1.766 33.119 31.823 -0.783 0.000 1.018 239 V HN 0.865 nan 8.190 nan 0.000 0.426 240 V N 2.561 122.525 119.914 0.084 0.000 2.472 240 V HA 0.769 4.889 4.120 0.000 0.000 0.290 240 V C -0.555 175.524 176.094 -0.027 0.000 1.037 240 V CA -0.336 62.009 62.300 0.075 0.000 0.908 240 V CB 1.708 33.595 31.823 0.108 0.000 0.985 240 V HN 0.903 nan 8.190 nan 0.000 0.454 241 D N 3.909 124.305 120.400 -0.007 0.000 2.453 241 D HA 0.471 5.111 4.640 0.000 0.000 0.238 241 D C -1.015 175.305 176.300 0.035 0.000 1.088 241 D CA -0.250 53.737 54.000 -0.023 0.000 0.854 241 D CB 1.513 42.288 40.800 -0.042 0.000 1.076 241 D HN 0.730 nan 8.370 nan 0.000 0.533 242 L N 4.339 125.612 121.223 0.083 0.000 2.307 242 L HA 0.623 4.963 4.340 0.000 0.000 0.284 242 L C -1.468 175.454 176.870 0.086 0.000 1.023 242 L CA -0.581 54.329 54.840 0.115 0.000 0.810 242 L CB 1.793 44.001 42.059 0.248 0.000 1.231 242 L HN 0.176 nan 8.230 nan 0.000 0.423 243 V N 5.952 125.900 119.914 0.057 0.000 2.444 243 V HA 0.676 4.796 4.120 0.000 0.000 0.294 243 V C -0.595 175.523 176.094 0.040 0.000 1.022 243 V CA -0.469 61.856 62.300 0.041 0.000 0.850 243 V CB 1.756 33.591 31.823 0.021 0.000 0.992 243 V HN 0.687 nan 8.190 nan 0.000 0.426 244 V N 2.226 122.166 119.914 0.043 0.000 2.876 244 V HA 0.679 4.799 4.120 0.000 0.000 0.312 244 V C -0.685 175.422 176.094 0.022 0.000 1.085 244 V CA -0.822 61.501 62.300 0.038 0.000 0.945 244 V CB 1.865 33.724 31.823 0.060 0.000 1.017 244 V HN 0.885 nan 8.190 nan 0.000 0.428 245 Q N 2.393 122.205 119.800 0.020 0.000 2.278 245 Q HA 0.696 5.036 4.340 0.000 0.000 0.257 245 Q C -0.641 175.374 176.000 0.024 0.000 0.928 245 Q CA -0.621 55.190 55.803 0.013 0.000 0.932 245 Q CB 1.898 30.644 28.738 0.012 0.000 1.221 245 Q HN 1.175 nan 8.270 nan 0.000 0.434 246 V N 1.113 121.038 119.914 0.019 0.000 2.850 246 V HA 0.464 4.584 4.120 0.000 0.000 0.315 246 V C 0.837 176.963 176.094 0.053 0.000 1.064 246 V CA 0.077 62.408 62.300 0.052 0.000 0.979 246 V CB 1.476 33.337 31.823 0.063 0.000 1.039 246 V HN 0.937 nan 8.190 nan 0.000 0.452 247 S N 0.555 116.300 115.700 0.074 0.000 2.436 247 S HA 0.030 4.500 4.470 0.000 0.000 0.228 247 S C 0.859 175.502 174.600 0.072 0.000 1.014 247 S CA 0.671 58.908 58.200 0.060 0.000 0.950 247 S CB -0.274 62.957 63.200 0.053 0.000 0.784 247 S HN 0.842 nan 8.310 nan 0.000 0.504 248 K N 2.076 122.546 120.400 0.118 0.000 2.234 248 K HA 0.286 4.606 4.320 0.000 0.000 0.277 248 K C -0.889 175.777 176.600 0.110 0.000 1.038 248 K CA -0.528 55.842 56.287 0.138 0.000 0.888 248 K CB 0.618 33.246 32.500 0.213 0.000 1.091 248 K HN 0.109 nan 8.250 nan 0.000 0.467 249 K N 1.992 122.436 120.400 0.073 0.000 2.485 249 K HA -0.007 4.313 4.320 0.000 0.000 0.277 249 K C 0.225 176.851 176.600 0.043 0.000 0.990 249 K CA 0.546 56.859 56.287 0.044 0.000 0.994 249 K CB 0.979 33.513 32.500 0.057 0.000 0.906 249 K HN 0.627 nan 8.250 nan 0.000 0.488 250 T N 1.238 115.779 114.554 -0.022 0.000 2.637 250 T HA 0.676 5.026 4.350 0.000 0.000 0.303 250 T C -1.969 172.766 174.700 0.057 0.000 1.288 250 T CA -0.853 61.197 62.100 -0.084 0.000 1.040 250 T CB 0.574 69.120 68.868 -0.538 0.000 1.644 250 T HN 0.446 nan 8.240 nan 0.000 0.480 251 F N -0.916 118.946 119.950 -0.147 0.000 2.645 251 F HA 0.857 5.384 4.527 0.000 0.000 0.310 251 F C 1.005 176.736 175.800 -0.115 0.000 1.102 251 F CA -0.719 57.218 58.000 -0.105 0.000 0.952 251 F CB 0.414 39.381 39.000 -0.054 0.000 1.326 251 F HN 0.645 nan 8.300 nan 0.000 0.456 252 A N 0.589 123.445 122.820 0.060 0.000 1.903 252 A HA -0.212 4.108 4.320 0.000 0.000 0.219 252 A C 1.750 179.305 177.584 -0.048 0.000 1.191 252 A CA 2.528 54.555 52.037 -0.016 0.000 0.638 252 A CB -1.045 17.982 19.000 0.045 0.000 0.823 252 A HN 0.920 nan 8.150 nan 0.000 0.451 253 E N -0.650 119.597 120.200 0.078 0.000 2.153 253 E HA -0.148 4.202 4.350 0.000 0.000 0.194 253 E C 1.950 178.465 176.600 -0.141 0.000 0.988 253 E CA 1.244 57.678 56.400 0.056 0.000 0.811 253 E CB -0.168 29.673 29.700 0.236 0.000 0.746 253 E HN 0.847 nan 8.360 nan 0.000 0.466 254 E N 0.303 120.167 120.200 -0.561 0.000 2.107 254 E HA -0.141 4.209 4.350 0.000 0.000 0.191 254 E C 1.862 178.266 176.600 -0.326 0.000 0.982 254 E CA 0.894 56.930 56.400 -0.607 0.000 0.809 254 E CB 0.180 29.142 29.700 -1.230 0.000 0.756 254 E HN 0.083 nan 8.360 nan 0.000 0.459 255 V N 1.572 121.250 119.914 -0.394 0.000 2.295 255 V HA -0.298 3.822 4.120 0.000 0.000 0.246 255 V C 1.904 177.756 176.094 -0.402 0.000 1.049 255 V CA 2.280 64.340 62.300 -0.401 0.000 1.024 255 V CB -0.771 30.802 31.823 -0.418 0.000 0.648 255 V HN 0.357 nan 8.190 nan 0.000 0.447 256 N N 0.141 118.745 118.700 -0.161 0.000 2.104 256 N HA -0.193 4.547 4.740 0.000 0.000 0.190 256 N C 1.932 177.447 175.510 0.007 0.000 1.024 256 N CA 1.255 54.320 53.050 0.025 0.000 0.853 256 N CB -0.313 38.212 38.487 0.063 0.000 1.008 256 N HN 0.500 nan 8.380 nan 0.000 0.424 257 A N 1.251 124.041 122.820 -0.049 0.000 1.883 257 A HA -0.087 4.233 4.320 0.000 0.000 0.217 257 A C 2.349 179.911 177.584 -0.036 0.000 1.186 257 A CA 1.794 53.817 52.037 -0.022 0.000 0.624 257 A CB -0.979 18.000 19.000 -0.036 0.000 0.822 257 A HN 0.360 nan 8.150 nan 0.000 0.444 258 A N -1.083 121.666 122.820 -0.118 0.000 1.940 258 A HA -0.041 4.279 4.320 0.000 0.000 0.219 258 A C 1.904 179.458 177.584 -0.050 0.000 1.176 258 A CA 1.733 53.687 52.037 -0.138 0.000 0.631 258 A CB -0.746 18.128 19.000 -0.211 0.000 0.814 258 A HN 0.459 nan 8.150 nan 0.000 0.446 259 F N -0.059 119.925 119.950 0.057 0.000 2.186 259 F HA -0.048 4.479 4.527 0.000 0.000 0.299 259 F C 2.523 178.346 175.800 0.038 0.000 1.090 259 F CA 1.077 59.106 58.000 0.049 0.000 1.307 259 F CB -0.593 38.420 39.000 0.022 0.000 1.019 259 F HN 0.154 nan 8.300 nan 0.000 0.489 260 R N 0.280 120.902 120.500 0.204 0.000 2.092 260 R HA -0.138 4.202 4.340 0.000 0.000 0.231 260 R C 2.003 178.360 176.300 0.095 0.000 1.119 260 R CA 1.382 57.560 56.100 0.130 0.000 0.970 260 R CB -0.547 29.810 30.300 0.095 0.000 0.864 260 R HN 0.378 nan 8.270 nan 0.000 0.440 261 E N 0.399 120.644 120.200 0.075 0.000 2.038 261 E HA -0.149 4.201 4.350 0.000 0.000 0.195 261 E C 2.099 178.736 176.600 0.062 0.000 1.000 261 E CA 1.613 58.042 56.400 0.049 0.000 0.803 261 E CB 0.017 29.729 29.700 0.020 0.000 0.750 261 E HN 0.174 nan 8.360 nan 0.000 0.448 262 S N 0.489 116.243 115.700 0.089 0.000 2.383 262 S HA -0.140 4.330 4.470 0.000 0.000 0.227 262 S C 2.079 176.734 174.600 0.092 0.000 1.026 262 S CA 0.863 59.120 58.200 0.095 0.000 0.981 262 S CB -0.163 63.120 63.200 0.139 0.000 0.818 262 S HN 0.382 nan 8.310 nan 0.000 0.472 263 A N 1.930 124.815 122.820 0.108 0.000 1.933 263 A HA -0.149 4.171 4.320 0.000 0.000 0.218 263 A C 1.557 179.182 177.584 0.068 0.000 1.175 263 A CA 1.603 53.693 52.037 0.090 0.000 0.628 263 A CB -0.419 18.640 19.000 0.097 0.000 0.814 263 A HN 0.376 nan 8.150 nan 0.000 0.444 264 D N -0.871 119.566 120.400 0.062 0.000 2.340 264 D HA 0.038 4.678 4.640 0.000 0.000 0.220 264 D C 0.790 177.113 176.300 0.039 0.000 1.039 264 D CA 0.264 54.293 54.000 0.047 0.000 0.866 264 D CB 0.099 40.924 40.800 0.043 0.000 0.913 264 D HN 0.480 nan 8.370 nan 0.000 0.523 265 N N 0.273 118.998 118.700 0.042 0.000 2.683 265 N HA -0.067 4.673 4.740 0.000 0.000 0.135 265 N C 1.530 177.060 175.510 0.034 0.000 1.546 265 N CA -0.148 52.922 53.050 0.033 0.000 1.140 265 N CB 0.028 38.532 38.487 0.028 0.000 1.077 265 N HN -0.021 nan 8.380 nan 0.000 0.390 266 E N 1.670 121.890 120.200 0.034 0.000 2.265 266 E HA -0.107 4.243 4.350 0.000 0.000 0.196 266 E C 0.970 177.593 176.600 0.039 0.000 0.996 266 E CA 1.084 57.503 56.400 0.033 0.000 0.832 266 E CB -0.178 29.540 29.700 0.030 0.000 0.756 266 E HN 0.404 nan 8.360 nan 0.000 0.491 267 L N 1.160 122.414 121.223 0.051 0.000 2.965 267 L HA 0.251 4.591 4.340 0.000 0.000 0.254 267 L C 0.749 177.651 176.870 0.053 0.000 1.220 267 L CA -0.463 54.410 54.840 0.055 0.000 1.023 267 L CB 0.244 42.348 42.059 0.075 0.000 1.355 267 L HN -0.067 nan 8.230 nan 0.000 0.545 268 K N 0.892 121.319 120.400 0.045 0.000 2.451 268 K HA 0.204 4.524 4.320 0.000 0.000 0.280 268 K C 1.204 177.828 176.600 0.039 0.000 1.020 268 K CA 1.068 57.380 56.287 0.043 0.000 1.008 268 K CB 0.445 32.966 32.500 0.036 0.000 0.917 268 K HN 0.253 nan 8.250 nan 0.000 0.478 269 G N 3.788 112.616 108.800 0.046 0.000 2.179 269 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 269 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 269 G C 0.451 175.379 174.900 0.046 0.000 0.977 269 G CA 0.256 45.382 45.100 0.044 0.000 0.641 269 G HN 0.567 nan 8.290 nan 0.000 0.533 270 I N -1.289 119.311 120.570 0.050 0.000 3.673 270 I HA 0.445 4.615 4.170 0.000 0.000 0.281 270 I C 0.712 176.868 176.117 0.064 0.000 1.182 270 I CA 0.402 61.732 61.300 0.050 0.000 1.391 270 I CB -0.175 37.850 38.000 0.042 0.000 1.383 270 I HN 0.227 nan 8.210 nan 0.000 0.456 271 L N 0.101 121.363 121.223 0.065 0.000 2.365 271 L HA 0.624 4.964 4.340 0.000 0.000 0.273 271 L C -0.362 176.546 176.870 0.064 0.000 1.000 271 L CA 0.021 54.898 54.840 0.061 0.000 0.819 271 L CB 1.906 44.004 42.059 0.065 0.000 1.284 271 L HN -0.008 nan 8.230 nan 0.000 0.418 272 S N 2.817 118.551 115.700 0.057 0.000 2.632 272 S HA 0.893 5.364 4.470 0.000 0.000 0.289 272 S C -1.623 173.011 174.600 0.056 0.000 1.115 272 S CA -0.524 57.719 58.200 0.073 0.000 0.889 272 S CB 1.753 65.014 63.200 0.102 0.000 1.116 272 S HN 0.465 nan 8.310 nan 0.000 0.486 273 V N 2.150 122.112 119.914 0.079 0.000 2.483 273 V HA 0.497 4.617 4.120 0.000 0.000 0.297 273 V C -0.308 175.851 176.094 0.109 0.000 1.027 273 V CA -0.848 61.501 62.300 0.081 0.000 0.855 273 V CB 0.943 32.828 31.823 0.103 0.000 0.995 273 V HN 0.967 nan 8.190 nan 0.000 0.424 274 C N 4.325 123.709 119.300 0.139 0.000 2.303 274 C HA 0.526 4.986 4.460 0.000 0.000 0.326 274 C C 0.913 175.990 174.990 0.144 0.000 1.285 274 C CA -0.391 58.728 59.018 0.168 0.000 1.675 274 C CB 0.402 28.320 27.740 0.297 0.000 2.289 274 C HN 0.932 nan 8.230 nan 0.000 0.512 275 D N 2.528 122.992 120.400 0.105 0.000 2.369 275 D HA 0.107 4.747 4.640 0.000 0.000 0.211 275 D C 0.398 176.745 176.300 0.078 0.000 1.077 275 D CA 0.324 54.377 54.000 0.088 0.000 0.842 275 D CB 0.396 41.236 40.800 0.068 0.000 0.947 275 D HN 0.670 nan 8.370 nan 0.000 0.509 276 E N 1.749 121.995 120.200 0.078 0.000 2.277 276 E HA 0.205 4.555 4.350 0.000 0.000 0.274 276 E C -2.101 174.544 176.600 0.075 0.000 1.022 276 E CA -1.844 54.585 56.400 0.048 0.000 0.853 276 E CB 1.259 30.959 29.700 -0.000 0.000 1.086 276 E HN -0.007 nan 8.360 nan 0.000 0.397 277 P HA 0.212 nan 4.420 nan 0.000 0.238 277 P C -0.359 176.968 177.300 0.045 0.000 1.794 277 P CA 0.116 63.259 63.100 0.072 0.000 1.088 277 P CB 0.020 31.750 31.700 0.050 0.000 1.923 278 L N 2.113 123.373 121.223 0.061 0.000 2.397 278 L HA 0.671 5.011 4.340 0.000 0.000 0.266 278 L C 0.935 177.801 176.870 -0.006 0.000 1.040 278 L CA -1.263 53.541 54.840 -0.059 0.000 0.800 278 L CB 1.469 43.365 42.059 -0.272 0.000 1.324 278 L HN 0.052 nan 8.230 nan 0.000 0.469 279 V N -3.368 116.446 119.914 -0.167 0.000 3.141 279 V HA 0.374 4.494 4.120 0.000 0.000 0.312 279 V C 0.880 176.724 176.094 -0.416 0.000 1.157 279 V CA -0.042 62.162 62.300 -0.160 0.000 1.041 279 V CB 1.385 33.180 31.823 -0.046 0.000 1.071 279 V HN 0.909 nan 8.190 nan 0.000 0.441 280 S N 1.089 116.549 115.700 -0.401 0.000 2.389 280 S HA -0.291 4.179 4.470 0.000 0.000 0.231 280 S C 1.696 176.191 174.600 -0.175 0.000 1.052 280 S CA 2.284 60.294 58.200 -0.315 0.000 1.053 280 S CB -1.022 62.209 63.200 0.052 0.000 0.886 280 S HN 1.037 nan 8.310 nan 0.000 0.456 281 I N 2.940 123.409 120.570 -0.168 0.000 2.423 281 I HA -0.154 4.016 4.170 0.000 0.000 0.254 281 I C 1.270 177.240 176.117 -0.244 0.000 1.151 281 I CA 1.518 62.721 61.300 -0.162 0.000 1.421 281 I CB -0.382 37.540 38.000 -0.131 0.000 1.079 281 I HN 0.222 nan 8.210 nan 0.000 0.431 282 D N -0.304 119.857 120.400 -0.398 0.000 2.348 282 D HA -0.116 4.524 4.640 0.000 0.000 0.216 282 D C 1.487 177.341 176.300 -0.744 0.000 0.970 282 D CA 1.065 54.718 54.000 -0.580 0.000 0.889 282 D CB -0.108 40.250 40.800 -0.738 0.000 0.912 282 D HN 0.383 nan 8.370 nan 0.000 0.524 283 F N 0.657 120.425 119.950 -0.304 0.000 2.727 283 F HA 0.185 4.712 4.527 0.000 0.000 0.302 283 F C 1.122 176.844 175.800 -0.131 0.000 1.097 283 F CA -0.385 57.485 58.000 -0.218 0.000 1.330 283 F CB 0.091 38.936 39.000 -0.259 0.000 1.084 283 F HN -0.429 nan 8.300 nan 0.000 0.578 284 R N -0.535 119.924 120.500 -0.067 0.000 2.570 284 R HA 0.043 4.383 4.340 0.000 0.000 0.277 284 R C 0.757 176.972 176.300 -0.142 0.000 1.039 284 R CA 0.310 56.360 56.100 -0.084 0.000 1.065 284 R CB 0.258 30.480 30.300 -0.131 0.000 0.964 284 R HN 0.305 nan 8.270 nan 0.000 0.428 285 C N 1.930 121.119 119.300 -0.185 0.000 4.432 285 C HA -0.139 4.321 4.460 0.000 0.000 0.294 285 C C 0.717 175.629 174.990 -0.130 0.000 1.398 285 C CA 1.050 59.783 59.018 -0.475 0.000 1.988 285 C CB -2.604 24.729 27.740 -0.679 0.000 1.251 285 C HN 0.946 nan 8.230 nan 0.000 0.791 286 T N -2.224 112.404 114.554 0.122 0.000 2.856 286 T HA 0.405 4.755 4.350 0.000 0.000 0.292 286 T C 0.712 175.618 174.700 0.343 0.000 0.980 286 T CA -0.223 61.994 62.100 0.196 0.000 1.091 286 T CB 1.313 70.312 68.868 0.218 0.000 0.936 286 T HN 0.289 nan 8.240 nan 0.000 0.503 287 D N 1.078 121.654 120.400 0.294 0.000 2.317 287 D HA 0.014 4.654 4.640 0.000 0.000 0.211 287 D C 1.419 177.816 176.300 0.160 0.000 0.966 287 D CA 0.421 54.578 54.000 0.261 0.000 0.876 287 D CB -0.190 40.729 40.800 0.198 0.000 0.927 287 D HN 0.643 nan 8.370 nan 0.000 0.519 288 V N -1.192 118.819 119.914 0.161 0.000 3.185 288 V HA 0.164 4.284 4.120 0.000 0.000 0.305 288 V C 1.398 177.578 176.094 0.143 0.000 1.090 288 V CA -0.333 62.044 62.300 0.128 0.000 1.107 288 V CB 1.280 33.178 31.823 0.125 0.000 1.061 288 V HN -0.185 nan 8.190 nan 0.000 0.480 289 S N 0.399 116.166 115.700 0.111 0.000 2.458 289 S HA 0.149 4.619 4.470 0.000 0.000 0.223 289 S C 0.843 175.520 174.600 0.128 0.000 1.019 289 S CA 0.920 59.190 58.200 0.117 0.000 0.937 289 S CB 0.050 63.291 63.200 0.067 0.000 0.788 289 S HN 1.045 nan 8.310 nan 0.000 0.511 290 S N 0.490 116.257 115.700 0.112 0.000 2.543 290 S HA 0.529 4.999 4.470 0.000 0.000 0.271 290 S C -1.447 173.188 174.600 0.060 0.000 1.148 290 S CA -0.504 57.754 58.200 0.096 0.000 0.914 290 S CB 1.744 65.006 63.200 0.103 0.000 1.096 290 S HN 0.036 nan 8.310 nan 0.000 0.471 291 T N 5.389 119.963 114.554 0.033 0.000 2.864 291 T HA 0.398 4.748 4.350 0.000 0.000 0.299 291 T C -0.302 174.350 174.700 -0.080 0.000 1.011 291 T CA -0.510 61.600 62.100 0.018 0.000 0.975 291 T CB 0.328 69.261 68.868 0.108 0.000 0.962 291 T HN 0.558 nan 8.240 nan 0.000 0.448 292 I N 3.051 123.516 120.570 -0.175 0.000 2.618 292 I HA 0.092 4.262 4.170 0.000 0.000 0.284 292 I C 0.850 176.933 176.117 -0.056 0.000 1.146 292 I CA -0.147 60.988 61.300 -0.274 0.000 1.425 292 I CB 0.249 38.027 38.000 -0.369 0.000 1.383 292 I HN 0.630 nan 8.210 nan 0.000 0.562 293 D N 5.101 125.463 120.400 -0.063 0.000 2.468 293 D HA 0.058 4.698 4.640 0.000 0.000 0.218 293 D C 1.344 177.672 176.300 0.046 0.000 1.155 293 D CA -0.029 54.028 54.000 0.095 0.000 0.924 293 D CB 0.932 41.809 40.800 0.128 0.000 1.029 293 D HN 0.633 nan 8.370 nan 0.000 0.515 294 S N 1.902 117.648 115.700 0.076 0.000 2.374 294 S HA -0.259 4.211 4.470 0.000 0.000 0.227 294 S C 1.883 176.523 174.600 0.066 0.000 1.037 294 S CA 1.611 59.856 58.200 0.075 0.000 1.024 294 S CB -0.391 62.863 63.200 0.090 0.000 0.861 294 S HN 0.408 nan 8.310 nan 0.000 0.456 295 S N 1.323 117.067 115.700 0.074 0.000 2.555 295 S HA 0.200 4.670 4.470 0.000 0.000 0.230 295 S C 1.563 176.192 174.600 0.049 0.000 0.978 295 S CA 0.528 58.766 58.200 0.063 0.000 0.934 295 S CB -0.669 62.573 63.200 0.070 0.000 0.766 295 S HN 0.584 nan 8.310 nan 0.000 0.533 296 L N 0.981 122.226 121.223 0.037 0.000 2.554 296 L HA 0.172 4.512 4.340 0.000 0.000 0.225 296 L C 0.486 177.354 176.870 -0.003 0.000 1.104 296 L CA -0.031 54.815 54.840 0.011 0.000 0.866 296 L CB -0.519 41.531 42.059 -0.014 0.000 1.047 296 L HN 0.190 nan 8.230 nan 0.000 0.468 297 T N 2.390 116.948 114.554 0.007 0.000 2.928 297 T HA 0.254 4.604 4.350 0.000 0.000 0.305 297 T C 0.030 174.736 174.700 0.009 0.000 1.035 297 T CA 0.696 62.801 62.100 0.009 0.000 1.145 297 T CB 0.530 69.419 68.868 0.035 0.000 0.963 297 T HN 0.058 nan 8.240 nan 0.000 0.545 298 M N 2.414 122.013 119.600 -0.000 0.000 2.550 298 M HA 0.549 5.029 4.480 0.000 0.000 0.292 298 M C -1.349 174.944 176.300 -0.011 0.000 1.221 298 M CA -1.040 54.261 55.300 0.001 0.000 0.873 298 M CB 2.754 35.355 32.600 0.001 0.000 1.727 298 M HN 0.208 nan 8.290 nan 0.000 0.459 299 V N 2.528 122.439 119.914 -0.006 0.000 2.525 299 V HA 0.538 4.658 4.120 0.000 0.000 0.299 299 V C -0.992 175.101 176.094 -0.003 0.000 1.034 299 V CA -0.541 61.748 62.300 -0.019 0.000 0.863 299 V CB 1.866 33.674 31.823 -0.025 0.000 0.999 299 V HN 0.874 nan 8.190 nan 0.000 0.423 300 M N 3.945 123.541 119.600 -0.008 0.000 2.294 300 M HA 0.750 5.230 4.480 0.000 0.000 0.335 300 M C 0.797 177.095 176.300 -0.002 0.000 1.079 300 M CA 0.688 55.987 55.300 -0.002 0.000 0.982 300 M CB 1.153 33.752 32.600 -0.002 0.000 1.651 300 M HN 1.040 nan 8.290 nan 0.000 0.437 301 G N 3.196 111.997 108.800 0.002 0.000 2.258 301 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 301 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 301 G C 0.313 175.215 174.900 0.003 0.000 1.021 301 G CA 0.548 45.650 45.100 0.002 0.000 0.798 301 G HN 1.021 nan 8.290 nan 0.000 0.507 302 D N -1.308 119.096 120.400 0.006 0.000 2.614 302 D HA -0.249 4.391 4.640 0.000 0.000 0.182 302 D C 0.900 177.191 176.300 -0.014 0.000 1.067 302 D CA 2.116 56.123 54.000 0.011 0.000 1.053 302 D CB -1.167 39.646 40.800 0.022 0.000 1.117 302 D HN 0.847 nan 8.370 nan 0.000 0.438 303 D N -0.221 120.167 120.400 -0.019 0.000 2.525 303 D HA 0.140 4.780 4.640 0.000 0.000 0.231 303 D C 0.527 176.807 176.300 -0.033 0.000 1.216 303 D CA -0.234 53.747 54.000 -0.031 0.000 0.813 303 D CB -0.262 40.534 40.800 -0.006 0.000 1.108 303 D HN 0.234 nan 8.370 nan 0.000 0.524 304 M N 2.142 121.725 119.600 -0.028 0.000 2.055 304 M HA 0.384 4.864 4.480 0.000 0.000 0.346 304 M C -1.574 174.708 176.300 -0.031 0.000 1.074 304 M CA -0.588 54.700 55.300 -0.020 0.000 1.009 304 M CB 1.215 33.811 32.600 -0.008 0.000 1.423 304 M HN -0.276 nan 8.290 nan 0.000 0.410 305 V N 5.225 125.117 119.914 -0.036 0.000 2.439 305 V HA 0.426 4.546 4.120 0.000 0.000 0.282 305 V C -0.239 175.860 176.094 0.008 0.000 1.039 305 V CA -0.636 61.640 62.300 -0.040 0.000 0.913 305 V CB 1.517 33.290 31.823 -0.083 0.000 0.983 305 V HN 0.741 nan 8.190 nan 0.000 0.460 306 K N 4.017 124.420 120.400 0.006 0.000 2.323 306 K HA 0.748 5.068 4.320 0.000 0.000 0.259 306 K C -1.675 174.932 176.600 0.012 0.000 0.947 306 K CA -0.453 55.843 56.287 0.015 0.000 0.819 306 K CB 1.916 34.416 32.500 -0.001 0.000 1.109 306 K HN 0.498 nan 8.250 nan 0.000 0.429 307 V N 5.453 125.376 119.914 0.015 0.000 2.656 307 V HA 0.468 4.588 4.120 0.000 0.000 0.307 307 V C -0.588 175.403 176.094 -0.171 0.000 1.051 307 V CA -1.002 61.252 62.300 -0.077 0.000 0.893 307 V CB 1.782 33.539 31.823 -0.109 0.000 0.999 307 V HN 0.693 nan 8.190 nan 0.000 0.426 308 I N 3.681 124.096 120.570 -0.258 0.000 2.362 308 I HA 0.787 4.957 4.170 0.000 0.000 0.289 308 I C 0.197 176.031 176.117 -0.471 0.000 0.994 308 I CA -0.407 60.696 61.300 -0.330 0.000 1.158 308 I CB 1.445 39.259 38.000 -0.311 0.000 1.315 308 I HN 0.747 nan 8.210 nan 0.000 0.451 309 A N 6.389 128.925 122.820 -0.473 0.000 2.393 309 A HA 0.733 5.053 4.320 0.000 0.000 0.306 309 A C -1.644 175.747 177.584 -0.321 0.000 1.050 309 A CA -0.531 51.251 52.037 -0.424 0.000 0.724 309 A CB 0.861 19.624 19.000 -0.396 0.000 1.248 309 A HN 0.640 nan 8.150 nan 0.000 0.424 310 W N 0.924 122.070 121.300 -0.255 0.000 2.375 310 W HA 0.628 5.288 4.660 0.000 0.000 0.336 310 W C -0.368 176.160 176.519 0.016 0.000 1.160 310 W CA 0.318 57.484 57.345 -0.297 0.000 1.266 310 W CB 1.077 29.904 29.460 -1.054 0.000 1.195 310 W HN 0.702 nan 8.180 nan 0.000 0.599 311 Y N -0.693 119.673 120.300 0.109 0.000 2.474 311 Y HA 0.261 4.811 4.550 0.000 0.000 0.326 311 Y C -1.256 174.711 175.900 0.111 0.000 1.160 311 Y CA -2.183 55.978 58.100 0.103 0.000 1.056 311 Y CB 0.659 39.165 38.460 0.078 0.000 1.330 311 Y HN 0.338 nan 8.280 nan 0.000 0.447 312 D N 3.832 124.363 120.400 0.220 0.000 2.422 312 D HA 0.067 4.707 4.640 0.000 0.000 0.227 312 D C 0.639 177.047 176.300 0.180 0.000 1.190 312 D CA 0.012 54.097 54.000 0.141 0.000 0.905 312 D CB 0.544 41.484 40.800 0.234 0.000 1.034 312 D HN 0.839 nan 8.370 nan 0.000 0.507 313 N N 3.331 122.042 118.700 0.018 0.000 2.272 313 N HA -0.196 4.544 4.740 0.000 0.000 0.185 313 N C 0.803 176.421 175.510 0.181 0.000 1.014 313 N CA 1.022 54.145 53.050 0.120 0.000 0.870 313 N CB 0.153 38.596 38.487 -0.073 0.000 0.975 313 N HN 0.554 nan 8.380 nan 0.000 0.433 314 E N -0.196 120.105 120.200 0.169 0.000 2.065 314 E HA -0.027 4.323 4.350 0.000 0.000 0.191 314 E C 1.719 178.488 176.600 0.281 0.000 0.960 314 E CA 0.109 56.632 56.400 0.205 0.000 0.824 314 E CB -0.248 29.550 29.700 0.163 0.000 0.793 314 E HN 0.348 nan 8.360 nan 0.000 0.459 315 W N 1.733 123.088 121.300 0.092 0.000 2.407 315 W HA -0.048 4.612 4.660 0.000 0.000 0.305 315 W C 2.018 178.599 176.519 0.104 0.000 1.196 315 W CA 1.845 59.236 57.345 0.076 0.000 1.311 315 W CB -0.323 29.158 29.460 0.035 0.000 1.135 315 W HN 0.104 nan 8.180 nan 0.000 0.514 316 G N -0.452 108.534 108.800 0.310 0.000 2.418 316 G HA2 -0.390 3.570 3.960 0.000 0.000 0.217 316 G HA3 -0.390 3.570 3.960 0.000 0.000 0.217 316 G C 1.322 176.292 174.900 0.117 0.000 1.158 316 G CA 1.168 46.389 45.100 0.201 0.000 0.771 316 G HN 0.417 nan 8.290 nan 0.000 0.545 317 Y N 1.879 122.226 120.300 0.079 0.000 2.242 317 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 317 Y C 3.031 178.933 175.900 0.003 0.000 1.137 317 Y CA 1.713 59.849 58.100 0.060 0.000 1.181 317 Y CB -0.111 38.411 38.460 0.103 0.000 0.989 317 Y HN 0.212 nan 8.280 nan 0.000 0.527 318 S N 0.107 115.817 115.700 0.017 0.000 2.399 318 S HA -0.189 4.281 4.470 0.000 0.000 0.231 318 S C 1.806 176.255 174.600 -0.253 0.000 1.022 318 S CA 1.128 59.273 58.200 -0.090 0.000 0.983 318 S CB -0.223 62.924 63.200 -0.089 0.000 0.803 318 S HN 0.530 nan 8.310 nan 0.000 0.480 319 Q N 0.683 120.267 119.800 -0.360 0.000 2.167 319 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 319 Q C 2.137 178.005 176.000 -0.219 0.000 0.970 319 Q CA 0.845 56.443 55.803 -0.341 0.000 0.855 319 Q CB -0.187 28.363 28.738 -0.312 0.000 0.911 319 Q HN 0.341 nan 8.270 nan 0.000 0.438 320 R N -0.007 120.357 120.500 -0.227 0.000 2.115 320 R HA -0.020 4.320 4.340 0.000 0.000 0.226 320 R C 2.305 178.464 176.300 -0.236 0.000 1.100 320 R CA 0.521 56.488 56.100 -0.222 0.000 0.980 320 R CB -0.869 29.277 30.300 -0.257 0.000 0.875 320 R HN 0.128 nan 8.270 nan 0.000 0.445 321 V N 0.585 120.331 119.914 -0.280 0.000 2.358 321 V HA -0.178 3.942 4.120 0.000 0.000 0.246 321 V C 2.532 178.658 176.094 0.053 0.000 1.047 321 V CA 1.380 63.597 62.300 -0.138 0.000 1.035 321 V CB -0.443 31.348 31.823 -0.053 0.000 0.658 321 V HN -0.004 nan 8.190 nan 0.000 0.452 322 V N 0.199 120.148 119.914 0.058 0.000 2.295 322 V HA -0.262 3.858 4.120 0.000 0.000 0.246 322 V C 2.316 178.384 176.094 -0.043 0.000 1.049 322 V CA 2.221 64.528 62.300 0.011 0.000 1.024 322 V CB -0.709 30.980 31.823 -0.224 0.000 0.648 322 V HN 0.544 nan 8.190 nan 0.000 0.447 323 D N -0.177 120.171 120.400 -0.087 0.000 2.123 323 D HA -0.162 4.478 4.640 0.000 0.000 0.196 323 D C 1.937 178.183 176.300 -0.091 0.000 0.992 323 D CA 1.205 55.154 54.000 -0.085 0.000 0.833 323 D CB -0.287 40.462 40.800 -0.086 0.000 0.954 323 D HN 0.339 nan 8.370 nan 0.000 0.455 324 L N 0.733 121.894 121.223 -0.104 0.000 2.093 324 L HA 0.001 4.341 4.340 0.000 0.000 0.208 324 L C 2.105 178.883 176.870 -0.154 0.000 1.085 324 L CA 1.506 56.257 54.840 -0.149 0.000 0.755 324 L CB -0.735 41.242 42.059 -0.136 0.000 0.904 324 L HN -0.037 nan 8.230 nan 0.000 0.435 325 A N -0.792 121.987 122.820 -0.069 0.000 1.902 325 A HA -0.226 4.094 4.320 0.000 0.000 0.217 325 A C 1.977 179.539 177.584 -0.035 0.000 1.181 325 A CA 1.903 53.924 52.037 -0.028 0.000 0.623 325 A CB -0.805 18.246 19.000 0.085 0.000 0.818 325 A HN 0.503 nan 8.150 nan 0.000 0.443 326 D N -0.013 120.361 120.400 -0.043 0.000 2.144 326 D HA -0.108 4.532 4.640 0.000 0.000 0.199 326 D C 1.805 178.081 176.300 -0.040 0.000 0.984 326 D CA 1.035 55.011 54.000 -0.040 0.000 0.834 326 D CB -0.314 40.457 40.800 -0.048 0.000 0.955 326 D HN 0.543 nan 8.370 nan 0.000 0.465 327 I N 0.141 120.659 120.570 -0.087 0.000 2.252 327 I HA -0.217 3.953 4.170 0.000 0.000 0.245 327 I C 2.384 178.462 176.117 -0.066 0.000 1.102 327 I CA 0.500 61.740 61.300 -0.101 0.000 1.385 327 I CB -0.151 37.724 38.000 -0.209 0.000 1.064 327 I HN -0.105 nan 8.210 nan 0.000 0.414 328 V N 1.166 120.993 119.914 -0.144 0.000 2.287 328 V HA -0.347 3.773 4.120 0.000 0.000 0.248 328 V C 2.726 179.014 176.094 0.324 0.000 1.053 328 V CA 2.219 64.554 62.300 0.058 0.000 1.027 328 V CB -0.942 30.919 31.823 0.063 0.000 0.646 328 V HN 0.518 nan 8.190 nan 0.000 0.447 329 A N 0.009 122.931 122.820 0.170 0.000 1.902 329 A HA -0.253 4.067 4.320 0.000 0.000 0.217 329 A C 1.999 179.675 177.584 0.153 0.000 1.181 329 A CA 2.162 54.279 52.037 0.133 0.000 0.623 329 A CB -0.835 18.162 19.000 -0.004 0.000 0.818 329 A HN 0.724 nan 8.150 nan 0.000 0.443 330 N N -0.584 118.179 118.700 0.106 0.000 2.309 330 N HA -0.081 4.659 4.740 0.000 0.000 0.182 330 N C 0.700 176.280 175.510 0.116 0.000 1.018 330 N CA 0.843 53.944 53.050 0.084 0.000 0.876 330 N CB 0.028 38.542 38.487 0.044 0.000 0.972 330 N HN 0.210 nan 8.380 nan 0.000 0.434 331 K N -0.100 120.410 120.400 0.182 0.000 2.397 331 K HA 0.050 4.370 4.320 0.000 0.000 0.202 331 K C -0.302 176.352 176.600 0.091 0.000 1.022 331 K CA -0.256 56.124 56.287 0.155 0.000 1.141 331 K CB -0.060 32.585 32.500 0.242 0.000 0.857 331 K HN 0.268 nan 8.250 nan 0.000 0.514 332 W N 2.984 124.246 121.300 -0.063 0.000 2.223 332 W HA -0.005 4.656 4.660 0.000 0.000 0.334 332 W C -0.068 176.209 176.519 -0.404 0.000 1.334 332 W CA 0.709 57.890 57.345 -0.274 0.000 1.246 332 W CB 0.484 29.877 29.460 -0.112 0.000 1.184 332 W HN 0.152 nan 8.180 nan 0.000 0.563 333 Q N 0.000 119.185 119.800 -1.026 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 55.508 55.803 -0.491 0.000 1.022 333 Q CB 0.000 28.460 28.738 -0.464 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481