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 1z7q_1_G DATA FIRST_RESID 5 DATA SEQUENCE TGYDLSNSVF SPDGRNFQVE YAVKAVENGT TSIGIKCNDG VVFAVEKLIT DATA SEQUENCE SKLLVPQKNV KIQVVDRHIG CVYSGLIPDG RHLVNRGREE AASFKKLYKT DATA SEQUENCE PIPIPAFADR LGQYVQAHTL YNSVRPFGVS TIFGGVDKNG AHLYMLEPSG DATA SEQUENCE SYWGYKGAAT GKGRQSAKAE LEKLVDHHPE GLSAREAVKQ AAKIIYLAHE DATA SEQUENCE DNKEKDFELE ISWCSLSETN GLHKFVKGDL LQEAIDFAQK EIN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.684 174.700 -0.027 0.000 1.109 5 T CA 0.000 62.138 62.100 0.063 0.000 1.349 5 T CB 0.000 68.939 68.868 0.118 0.000 0.612 6 G N -0.509 108.169 108.800 -0.204 0.000 3.377 6 G HA2 0.280 4.240 3.960 -0.000 0.000 0.257 6 G HA3 0.280 4.240 3.960 -0.000 0.000 0.257 6 G C 0.061 174.781 174.900 -0.299 0.000 1.038 6 G CA -0.262 44.673 45.100 -0.276 0.000 0.809 6 G HN 0.697 nan 8.290 nan 0.000 0.526 7 Y N 1.056 121.434 120.300 0.131 0.000 2.457 7 Y HA 0.149 4.699 4.550 -0.000 0.000 0.263 7 Y C 1.360 177.410 175.900 0.250 0.000 1.164 7 Y CA -0.172 58.041 58.100 0.189 0.000 1.274 7 Y CB 0.670 39.293 38.460 0.272 0.000 1.097 7 Y HN 0.280 nan 8.280 nan 0.000 0.523 8 D N -1.227 119.337 120.400 0.273 0.000 2.462 8 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 8 D C 0.998 177.383 176.300 0.141 0.000 1.173 8 D CA 0.212 54.325 54.000 0.189 0.000 0.831 8 D CB -0.461 40.412 40.800 0.122 0.000 1.001 8 D HN 0.315 nan 8.370 nan 0.000 0.499 9 L N -0.286 120.999 121.223 0.102 0.000 2.269 9 L HA 0.184 4.524 4.340 -0.000 0.000 0.200 9 L C 0.881 177.783 176.870 0.054 0.000 1.069 9 L CA 0.349 55.233 54.840 0.074 0.000 0.804 9 L CB -0.189 41.892 42.059 0.036 0.000 0.987 9 L HN -0.153 nan 8.230 nan 0.000 0.468 10 S N 0.342 116.066 115.700 0.040 0.000 2.632 10 S HA 0.086 4.556 4.470 -0.000 0.000 0.271 10 S C 0.594 175.195 174.600 0.002 0.000 1.260 10 S CA -0.466 57.745 58.200 0.019 0.000 1.010 10 S CB 1.579 64.785 63.200 0.010 0.000 0.965 10 S HN 0.174 nan 8.310 nan 0.000 0.534 11 N N 0.808 119.500 118.700 -0.015 0.000 2.415 11 N HA 0.021 4.761 4.740 -0.000 0.000 0.176 11 N C 1.223 176.670 175.510 -0.105 0.000 1.042 11 N CA 0.690 53.716 53.050 -0.041 0.000 0.902 11 N CB 0.054 38.532 38.487 -0.014 0.000 0.986 11 N HN 0.396 nan 8.380 nan 0.000 0.447 12 S N -0.682 114.952 115.700 -0.110 0.000 2.439 12 S HA 0.156 4.626 4.470 -0.000 0.000 0.224 12 S C 0.452 174.882 174.600 -0.283 0.000 1.029 12 S CA -0.220 57.864 58.200 -0.192 0.000 0.946 12 S CB 0.248 63.374 63.200 -0.124 0.000 0.797 12 S HN 0.073 nan 8.310 nan 0.000 0.504 13 V N 3.561 123.385 119.914 -0.151 0.000 2.720 13 V HA -0.012 4.108 4.120 -0.000 0.000 0.307 13 V C -0.174 175.836 176.094 -0.140 0.000 1.071 13 V CA 0.432 62.683 62.300 -0.081 0.000 1.199 13 V CB -0.479 31.383 31.823 0.065 0.000 0.900 13 V HN 0.222 nan 8.190 nan 0.000 0.494 14 F N 3.210 123.164 119.950 0.007 0.000 2.404 14 F HA 0.430 4.957 4.527 -0.000 0.000 0.339 14 F C 0.863 176.600 175.800 -0.105 0.000 1.105 14 F CA -0.399 57.559 58.000 -0.071 0.000 1.087 14 F CB 1.605 40.560 39.000 -0.075 0.000 1.143 14 F HN 0.627 nan 8.300 nan 0.000 0.491 15 S N 3.417 119.103 115.700 -0.023 0.000 2.632 15 S HA 0.324 4.794 4.470 -0.000 0.000 0.267 15 S C -1.966 172.428 174.600 -0.343 0.000 1.276 15 S CA -1.102 56.878 58.200 -0.366 0.000 0.998 15 S CB 1.221 64.213 63.200 -0.347 0.000 0.953 15 S HN 0.397 nan 8.310 nan 0.000 0.547 16 P HA -0.085 nan 4.420 nan 0.000 0.218 16 P C 0.082 177.274 177.300 -0.180 0.000 1.146 16 P CA 1.249 64.185 63.100 -0.273 0.000 0.820 16 P CB -0.045 31.505 31.700 -0.250 0.000 0.778 17 D N -2.015 118.282 120.400 -0.172 0.000 2.427 17 D HA 0.207 4.847 4.640 -0.000 0.000 0.224 17 D C 1.136 177.342 176.300 -0.157 0.000 1.157 17 D CA 0.275 54.196 54.000 -0.133 0.000 0.828 17 D CB -0.422 40.327 40.800 -0.085 0.000 0.974 17 D HN 0.050 nan 8.370 nan 0.000 0.498 18 G N 1.862 110.549 108.800 -0.190 0.000 2.246 18 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.273 18 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.273 18 G C 0.293 175.179 174.900 -0.023 0.000 1.055 18 G CA -0.102 44.867 45.100 -0.219 0.000 0.851 18 G HN 0.282 nan 8.290 nan 0.000 0.500 19 R N 0.107 120.538 120.500 -0.115 0.000 2.393 19 R HA 0.527 4.867 4.340 -0.000 0.000 0.310 19 R C -0.231 175.805 176.300 -0.439 0.000 0.968 19 R CA -0.828 55.073 56.100 -0.332 0.000 0.867 19 R CB 0.629 30.552 30.300 -0.629 0.000 1.124 19 R HN 0.113 nan 8.270 nan 0.000 0.450 20 N N 5.332 123.829 118.700 -0.338 0.000 2.817 20 N HA 0.078 4.818 4.740 -0.000 0.000 0.234 20 N C 0.094 175.434 175.510 -0.283 0.000 1.066 20 N CA -0.092 52.783 53.050 -0.292 0.000 0.926 20 N CB 0.244 38.602 38.487 -0.215 0.000 1.176 20 N HN 0.615 nan 8.380 nan 0.000 0.506 21 F N 0.908 120.760 119.950 -0.163 0.000 2.161 21 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 21 F C 2.398 177.849 175.800 -0.581 0.000 1.089 21 F CA 0.675 58.445 58.000 -0.384 0.000 1.282 21 F CB 0.248 38.973 39.000 -0.457 0.000 1.010 21 F HN 0.388 nan 8.300 nan 0.000 0.485 22 Q N 0.290 119.973 119.800 -0.194 0.000 2.181 22 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 22 Q C 2.520 178.505 176.000 -0.025 0.000 0.980 22 Q CA 1.317 57.049 55.803 -0.119 0.000 0.862 22 Q CB -0.652 28.072 28.738 -0.023 0.000 0.905 22 Q HN 0.333 nan 8.270 nan 0.000 0.429 23 V N 0.663 120.560 119.914 -0.029 0.000 2.379 23 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 23 V C 2.115 178.249 176.094 0.068 0.000 1.044 23 V CA 1.509 63.827 62.300 0.030 0.000 1.036 23 V CB -0.418 31.413 31.823 0.012 0.000 0.664 23 V HN 0.345 nan 8.190 nan 0.000 0.453 24 E N -0.495 119.730 120.200 0.043 0.000 2.058 24 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 24 E C 2.253 179.000 176.600 0.247 0.000 0.997 24 E CA 1.681 58.159 56.400 0.130 0.000 0.801 24 E CB -0.219 29.581 29.700 0.166 0.000 0.746 24 E HN 0.623 nan 8.360 nan 0.000 0.450 25 Y N 0.345 120.726 120.300 0.135 0.000 2.256 25 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 25 Y C 2.304 178.253 175.900 0.082 0.000 1.155 25 Y CA 0.620 58.778 58.100 0.097 0.000 1.203 25 Y CB -1.188 37.322 38.460 0.084 0.000 0.980 25 Y HN 0.055 nan 8.280 nan 0.000 0.530 26 A N 0.049 123.012 122.820 0.238 0.000 1.908 26 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 26 A C 2.427 180.101 177.584 0.150 0.000 1.181 26 A CA 2.395 54.531 52.037 0.165 0.000 0.627 26 A CB -1.188 17.892 19.000 0.135 0.000 0.818 26 A HN 0.252 nan 8.150 nan 0.000 0.445 27 V N -0.620 119.387 119.914 0.156 0.000 2.427 27 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 27 V C 2.340 178.511 176.094 0.127 0.000 1.051 27 V CA 2.239 64.621 62.300 0.137 0.000 1.048 27 V CB -0.862 31.043 31.823 0.137 0.000 0.666 27 V HN 0.387 nan 8.190 nan 0.000 0.456 28 K N 1.078 121.564 120.400 0.143 0.000 2.152 28 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 28 K C 2.141 178.789 176.600 0.080 0.000 1.048 28 K CA 1.544 57.895 56.287 0.107 0.000 0.933 28 K CB -0.763 31.797 32.500 0.100 0.000 0.721 28 K HN 0.531 nan 8.250 nan 0.000 0.447 29 A N -0.347 122.527 122.820 0.090 0.000 2.067 29 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 29 A C 2.116 179.746 177.584 0.077 0.000 1.156 29 A CA 1.001 53.082 52.037 0.073 0.000 0.683 29 A CB -0.189 18.857 19.000 0.077 0.000 0.808 29 A HN 0.070 nan 8.150 nan 0.000 0.455 30 V N 1.186 121.154 119.914 0.090 0.000 2.407 30 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 30 V C 1.720 177.861 176.094 0.078 0.000 1.041 30 V CA 1.603 63.958 62.300 0.092 0.000 1.040 30 V CB -0.756 31.129 31.823 0.104 0.000 0.671 30 V HN 0.861 nan 8.190 nan 0.000 0.455 31 E N 1.172 121.416 120.200 0.073 0.000 2.545 31 E HA 0.015 4.365 4.350 -0.000 0.000 0.271 31 E C 0.730 177.357 176.600 0.045 0.000 1.508 31 E CA 0.137 56.572 56.400 0.059 0.000 1.774 31 E CB -0.395 29.342 29.700 0.062 0.000 1.460 31 E HN 0.595 nan 8.360 nan 0.000 0.449 32 N N 0.479 119.205 118.700 0.043 0.000 1.850 32 N HA -0.004 4.736 4.740 -0.000 0.000 0.230 32 N C 0.538 176.067 175.510 0.031 0.000 1.419 32 N CA 0.423 53.492 53.050 0.031 0.000 0.762 32 N CB 0.566 39.072 38.487 0.031 0.000 1.047 32 N HN 0.255 nan 8.380 nan 0.000 0.503 33 G N 0.382 109.208 108.800 0.044 0.000 2.516 33 G HA2 0.212 4.172 3.960 -0.000 0.000 0.276 33 G HA3 0.212 4.172 3.960 -0.000 0.000 0.276 33 G C 0.187 175.106 174.900 0.031 0.000 1.390 33 G CA 0.162 45.290 45.100 0.047 0.000 1.050 33 G HN 0.098 nan 8.290 nan 0.000 0.519 34 T N -1.757 112.814 114.554 0.027 0.000 2.681 34 T HA 0.386 4.736 4.350 -0.000 0.000 0.333 34 T C 0.384 175.084 174.700 0.000 0.000 1.049 34 T CA 0.196 62.299 62.100 0.005 0.000 1.002 34 T CB 0.102 68.970 68.868 -0.001 0.000 1.161 34 T HN 0.364 nan 8.240 nan 0.000 0.519 35 T N 1.877 116.418 114.554 -0.021 0.000 2.794 35 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 35 T C -0.678 174.012 174.700 -0.017 0.000 0.987 35 T CA -0.654 61.435 62.100 -0.019 0.000 0.993 35 T CB 0.991 69.838 68.868 -0.035 0.000 0.939 35 T HN 0.692 nan 8.240 nan 0.000 0.449 36 S N 3.119 118.818 115.700 -0.002 0.000 2.521 36 S HA 0.820 5.290 4.470 -0.000 0.000 0.295 36 S C -0.513 174.100 174.600 0.022 0.000 1.098 36 S CA -0.973 57.229 58.200 0.004 0.000 0.999 36 S CB 0.892 64.088 63.200 -0.006 0.000 1.034 36 S HN 0.808 nan 8.310 nan 0.000 0.483 37 I N -1.015 119.583 120.570 0.046 0.000 2.892 37 I HA 0.985 5.155 4.170 -0.000 0.000 0.306 37 I C -0.292 175.890 176.117 0.108 0.000 1.078 37 I CA -1.177 60.153 61.300 0.050 0.000 1.032 37 I CB 2.146 40.165 38.000 0.032 0.000 1.229 37 I HN 0.837 nan 8.210 nan 0.000 0.435 38 G N 5.697 114.539 108.800 0.070 0.000 2.737 38 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 38 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 38 G C -1.099 173.760 174.900 -0.067 0.000 1.482 38 G CA -0.535 44.610 45.100 0.074 0.000 1.017 38 G HN 0.608 nan 8.290 nan 0.000 0.529 39 I N 1.381 121.845 120.570 -0.176 0.000 2.359 39 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 39 I C 0.196 176.184 176.117 -0.214 0.000 0.987 39 I CA -0.806 60.399 61.300 -0.159 0.000 1.225 39 I CB 2.292 40.212 38.000 -0.133 0.000 1.366 39 I HN 0.294 nan 8.210 nan 0.000 0.466 40 K N 7.099 127.415 120.400 -0.141 0.000 2.354 40 K HA 0.344 4.664 4.320 -0.000 0.000 0.257 40 K C -0.011 176.522 176.600 -0.111 0.000 1.062 40 K CA -0.590 55.617 56.287 -0.134 0.000 0.971 40 K CB 0.732 33.175 32.500 -0.096 0.000 1.305 40 K HN 0.929 nan 8.250 nan 0.000 0.449 41 C N 2.386 121.618 119.300 -0.113 0.000 2.749 41 C HA 0.218 4.678 4.460 -0.000 0.000 0.296 41 C C 1.901 176.839 174.990 -0.087 0.000 2.037 41 C CA -0.195 58.766 59.018 -0.095 0.000 1.942 41 C CB -0.018 27.677 27.740 -0.075 0.000 1.929 41 C HN 0.926 nan 8.230 nan 0.000 0.552 42 N N 2.380 121.033 118.700 -0.077 0.000 2.004 42 N HA -0.133 4.607 4.740 -0.000 0.000 0.196 42 N C 0.001 175.466 175.510 -0.074 0.000 1.064 42 N CA 1.951 54.959 53.050 -0.070 0.000 0.855 42 N CB -0.894 37.558 38.487 -0.058 0.000 1.056 42 N HN 0.935 nan 8.380 nan 0.000 0.423 43 D N 0.186 120.541 120.400 -0.075 0.000 2.462 43 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 43 D C 0.544 176.787 176.300 -0.095 0.000 1.117 43 D CA -0.547 53.406 54.000 -0.078 0.000 0.900 43 D CB 1.170 41.927 40.800 -0.072 0.000 1.039 43 D HN 0.523 nan 8.370 nan 0.000 0.516 44 G N 0.171 108.920 108.800 -0.085 0.000 2.353 44 G HA2 0.273 4.233 3.960 -0.000 0.000 0.615 44 G HA3 0.273 4.233 3.960 -0.000 0.000 0.615 44 G C -0.864 173.970 174.900 -0.110 0.000 1.280 44 G CA -0.386 44.657 45.100 -0.096 0.000 1.000 44 G HN 1.050 nan 8.290 nan 0.000 0.516 45 V N -3.918 115.907 119.914 -0.149 0.000 3.165 45 V HA 0.968 5.088 4.120 -0.000 0.000 0.309 45 V C -0.375 175.516 176.094 -0.339 0.000 1.267 45 V CA -0.888 61.246 62.300 -0.276 0.000 1.067 45 V CB 1.527 33.102 31.823 -0.412 0.000 1.082 45 V HN 1.697 nan 8.190 nan 0.000 0.451 46 V N 0.742 120.343 119.914 -0.523 0.000 2.760 46 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 46 V C -1.320 174.420 176.094 -0.591 0.000 1.077 46 V CA -0.138 61.931 62.300 -0.384 0.000 0.910 46 V CB 1.740 33.482 31.823 -0.134 0.000 1.008 46 V HN 0.774 nan 8.190 nan 0.000 0.424 47 F N 2.002 121.961 119.950 0.015 0.000 2.579 47 F HA 0.949 5.476 4.527 -0.000 0.000 0.324 47 F C 0.329 176.103 175.800 -0.044 0.000 1.058 47 F CA -0.748 57.245 58.000 -0.012 0.000 0.944 47 F CB 2.266 41.267 39.000 0.002 0.000 1.245 47 F HN 0.634 nan 8.300 nan 0.000 0.477 48 A N 1.119 124.039 122.820 0.167 0.000 2.555 48 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 48 A C -2.105 175.511 177.584 0.053 0.000 1.060 48 A CA -0.683 51.398 52.037 0.073 0.000 0.710 48 A CB 1.458 20.485 19.000 0.046 0.000 1.282 48 A HN 0.835 nan 8.150 nan 0.000 0.399 49 V N 1.224 121.156 119.914 0.030 0.000 3.001 49 V HA 0.736 4.856 4.120 -0.000 0.000 0.314 49 V C -0.433 175.667 176.094 0.010 0.000 1.099 49 V CA -0.533 61.768 62.300 0.002 0.000 0.989 49 V CB 1.865 33.665 31.823 -0.039 0.000 1.040 49 V HN 1.014 nan 8.190 nan 0.000 0.434 50 E N 4.157 124.344 120.200 -0.021 0.000 2.081 50 E HA 0.368 4.718 4.350 -0.000 0.000 0.281 50 E C -0.813 175.786 176.600 -0.001 0.000 0.986 50 E CA -0.530 55.841 56.400 -0.048 0.000 0.796 50 E CB 0.828 30.429 29.700 -0.164 0.000 1.085 50 E HN 0.602 nan 8.360 nan 0.000 0.398 51 K N 4.354 124.795 120.400 0.068 0.000 2.183 51 K HA 0.353 4.673 4.320 -0.000 0.000 0.274 51 K C -0.466 176.192 176.600 0.097 0.000 1.009 51 K CA -0.494 55.833 56.287 0.068 0.000 0.888 51 K CB 1.248 33.788 32.500 0.067 0.000 1.078 51 K HN 0.489 nan 8.250 nan 0.000 0.459 52 L N 5.394 126.662 121.223 0.074 0.000 2.264 52 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 52 L C -0.166 176.752 176.870 0.079 0.000 1.039 52 L CA -0.622 54.275 54.840 0.094 0.000 0.829 52 L CB 0.649 42.755 42.059 0.079 0.000 1.211 52 L HN 0.524 nan 8.230 nan 0.000 0.427 53 I N 3.419 124.039 120.570 0.084 0.000 2.483 53 I HA -0.033 4.137 4.170 -0.000 0.000 0.291 53 I C 1.252 177.402 176.117 0.056 0.000 1.112 53 I CA 0.158 61.490 61.300 0.053 0.000 1.350 53 I CB 0.943 38.962 38.000 0.032 0.000 1.419 53 I HN 0.674 nan 8.210 nan 0.000 0.523 54 T N 2.988 117.568 114.554 0.044 0.000 2.851 54 T HA -0.057 4.293 4.350 -0.000 0.000 0.262 54 T C 0.882 175.601 174.700 0.032 0.000 1.043 54 T CA 0.754 62.878 62.100 0.040 0.000 1.140 54 T CB 0.136 69.024 68.868 0.033 0.000 0.872 54 T HN 0.599 nan 8.240 nan 0.000 0.446 55 S N -1.014 114.702 115.700 0.026 0.000 2.704 55 S HA 0.413 4.883 4.470 -0.000 0.000 0.296 55 S C 0.253 174.862 174.600 0.015 0.000 1.138 55 S CA -0.827 57.385 58.200 0.019 0.000 0.875 55 S CB 1.323 64.533 63.200 0.016 0.000 1.151 55 S HN -0.140 nan 8.310 nan 0.000 0.500 56 K N 1.110 121.517 120.400 0.011 0.000 2.296 56 K HA 0.217 4.537 4.320 -0.000 0.000 0.200 56 K C 0.475 177.078 176.600 0.005 0.000 1.048 56 K CA 0.567 56.858 56.287 0.006 0.000 0.966 56 K CB -0.528 31.975 32.500 0.005 0.000 0.754 56 K HN 0.551 nan 8.250 nan 0.000 0.466 57 L N 2.014 123.241 121.223 0.007 0.000 2.533 57 L HA 0.167 4.507 4.340 -0.000 0.000 0.239 57 L C -0.177 176.697 176.870 0.006 0.000 1.376 57 L CA -0.004 54.840 54.840 0.006 0.000 1.240 57 L CB -0.366 41.697 42.059 0.006 0.000 1.487 57 L HN -0.123 nan 8.230 nan 0.000 0.419 58 L N 1.103 122.329 121.223 0.005 0.000 2.534 58 L HA 0.265 4.605 4.340 -0.000 0.000 0.259 58 L C -0.204 176.668 176.870 0.003 0.000 1.108 58 L CA -0.638 54.206 54.840 0.006 0.000 0.905 58 L CB 1.766 43.832 42.059 0.010 0.000 1.138 58 L HN -0.041 nan 8.230 nan 0.000 0.475 59 V N 3.103 123.018 119.914 0.001 0.000 2.800 59 V HA -0.118 4.002 4.120 -0.000 0.000 0.299 59 V C -1.922 174.170 176.094 -0.002 0.000 1.151 59 V CA -0.199 62.100 62.300 -0.002 0.000 1.297 59 V CB -0.439 31.383 31.823 -0.002 0.000 0.835 59 V HN 0.474 nan 8.190 nan 0.000 0.484 60 P HA 0.387 nan 4.420 nan 0.000 0.284 60 P C 0.144 177.441 177.300 -0.005 0.000 1.258 60 P CA -0.248 62.848 63.100 -0.007 0.000 0.824 60 P CB 1.033 32.724 31.700 -0.014 0.000 1.038 61 Q N -2.235 117.565 119.800 -0.001 0.000 2.371 61 Q HA -0.121 4.219 4.340 -0.000 0.000 0.169 61 Q C -0.187 175.810 176.000 -0.005 0.000 0.577 61 Q CA 1.379 57.182 55.803 0.001 0.000 1.340 61 Q CB -1.416 27.319 28.738 -0.004 0.000 1.201 61 Q HN 0.528 nan 8.270 nan 0.000 0.984 62 K N 1.216 121.615 120.400 -0.003 0.000 2.211 62 K HA 0.474 4.794 4.320 -0.000 0.000 0.237 62 K C 0.487 177.090 176.600 0.005 0.000 1.002 62 K CA -0.851 55.432 56.287 -0.007 0.000 0.885 62 K CB 0.583 33.079 32.500 -0.006 0.000 1.136 62 K HN 0.094 nan 8.250 nan 0.000 0.448 63 N N -0.239 118.464 118.700 0.005 0.000 2.699 63 N HA -0.138 4.602 4.740 -0.000 0.000 0.257 63 N C -0.787 174.742 175.510 0.031 0.000 1.077 63 N CA 0.290 53.352 53.050 0.019 0.000 0.702 63 N CB -1.446 37.055 38.487 0.023 0.000 0.886 63 N HN 0.250 nan 8.380 nan 0.000 0.549 64 V N 1.115 121.046 119.914 0.029 0.000 2.614 64 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 64 V C 1.658 177.797 176.094 0.076 0.000 1.049 64 V CA 0.284 62.623 62.300 0.065 0.000 1.038 64 V CB 1.525 33.364 31.823 0.027 0.000 0.980 64 V HN 0.260 nan 8.190 nan 0.000 0.481 65 K N 3.675 124.120 120.400 0.075 0.000 2.358 65 K HA 0.406 4.726 4.320 -0.000 0.000 0.197 65 K C -0.118 176.441 176.600 -0.068 0.000 1.025 65 K CA 0.168 56.443 56.287 -0.020 0.000 1.104 65 K CB 0.479 32.931 32.500 -0.080 0.000 0.855 65 K HN 0.542 nan 8.250 nan 0.000 0.531 66 I N 1.818 122.457 120.570 0.115 0.000 2.378 66 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 66 I C -0.621 175.661 176.117 0.275 0.000 0.992 66 I CA -0.690 60.676 61.300 0.109 0.000 1.154 66 I CB 1.747 39.789 38.000 0.070 0.000 1.315 66 I HN -0.056 nan 8.210 nan 0.000 0.448 67 Q N 4.585 124.448 119.800 0.105 0.000 2.342 67 Q HA 0.540 4.880 4.340 -0.000 0.000 0.267 67 Q C -0.851 175.112 176.000 -0.061 0.000 1.038 67 Q CA -0.709 55.152 55.803 0.098 0.000 0.832 67 Q CB 3.459 32.243 28.738 0.076 0.000 1.323 67 Q HN 0.513 nan 8.270 nan 0.000 0.448 68 V N 2.602 122.481 119.914 -0.058 0.000 2.644 68 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 68 V C -0.930 175.065 176.094 -0.165 0.000 1.053 68 V CA -0.380 61.761 62.300 -0.265 0.000 0.987 68 V CB 1.490 33.233 31.823 -0.133 0.000 1.006 68 V HN 0.580 nan 8.190 nan 0.000 0.472 69 V N 7.301 127.086 119.914 -0.216 0.000 2.409 69 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 69 V C 0.490 176.456 176.094 -0.214 0.000 1.020 69 V CA 0.466 62.678 62.300 -0.147 0.000 0.848 69 V CB 0.671 32.439 31.823 -0.091 0.000 0.990 69 V HN 1.203 nan 8.190 nan 0.000 0.430 70 D N 4.348 124.652 120.400 -0.160 0.000 4.637 70 D HA -0.241 4.399 4.640 -0.000 0.000 0.159 70 D C 0.696 176.899 176.300 -0.161 0.000 0.667 70 D CA 2.185 56.068 54.000 -0.195 0.000 1.315 70 D CB -0.284 40.281 40.800 -0.392 0.000 0.805 70 D HN 0.894 nan 8.370 nan 0.000 0.532 71 R N 0.185 120.543 120.500 -0.236 0.000 2.429 71 R HA 0.251 4.591 4.340 -0.000 0.000 0.189 71 R C 0.386 176.712 176.300 0.043 0.000 1.106 71 R CA 0.440 56.507 56.100 -0.055 0.000 1.138 71 R CB -1.292 29.012 30.300 0.005 0.000 1.323 71 R HN 0.746 nan 8.270 nan 0.000 0.756 72 H N -0.890 118.202 119.070 0.037 0.000 3.452 72 H HA 0.279 4.835 4.556 -0.000 0.000 0.249 72 H C -0.917 174.432 175.328 0.036 0.000 1.086 72 H CA -0.528 55.554 56.048 0.056 0.000 1.130 72 H CB 0.401 30.182 29.762 0.031 0.000 1.728 72 H HN 0.172 nan 8.280 nan 0.000 0.830 73 I N 2.611 123.248 120.570 0.110 0.000 2.436 73 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 73 I C 0.604 176.592 176.117 -0.215 0.000 1.010 73 I CA -0.789 60.524 61.300 0.021 0.000 1.098 73 I CB 1.924 39.809 38.000 -0.192 0.000 1.266 73 I HN 0.309 nan 8.210 nan 0.000 0.434 74 G N 4.023 112.833 108.800 0.017 0.000 2.562 74 G HA2 0.442 4.402 3.960 -0.000 0.000 0.275 74 G HA3 0.442 4.402 3.960 -0.000 0.000 0.275 74 G C -1.196 173.365 174.900 -0.565 0.000 1.196 74 G CA -0.195 44.788 45.100 -0.194 0.000 0.908 74 G HN 0.671 nan 8.290 nan 0.000 0.524 75 C N 0.443 119.352 119.300 -0.652 0.000 3.008 75 C HA 0.545 5.005 4.460 -0.000 0.000 0.405 75 C C -0.962 173.837 174.990 -0.318 0.000 1.046 75 C CA -0.491 58.275 59.018 -0.420 0.000 1.249 75 C CB 0.111 27.703 27.740 -0.246 0.000 1.656 75 C HN 0.740 nan 8.230 nan 0.000 0.517 76 V N 7.207 126.951 119.914 -0.282 0.000 2.925 76 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 76 V C -1.271 174.754 176.094 -0.114 0.000 1.104 76 V CA -0.291 61.844 62.300 -0.274 0.000 0.954 76 V CB 2.485 34.169 31.823 -0.232 0.000 1.022 76 V HN 0.892 nan 8.190 nan 0.000 0.427 77 Y N 1.719 122.014 120.300 -0.009 0.000 2.677 77 Y HA 0.899 5.449 4.550 0.000 0.000 0.334 77 Y C -0.538 175.377 175.900 0.025 0.000 1.154 77 Y CA -1.273 56.836 58.100 0.013 0.000 1.070 77 Y CB 1.701 40.165 38.460 0.006 0.000 1.294 77 Y HN 0.390 nan 8.280 nan 0.000 0.475 78 S N -0.291 115.561 115.700 0.253 0.000 2.540 78 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 78 S C -0.062 174.654 174.600 0.192 0.000 1.123 78 S CA -0.103 58.200 58.200 0.171 0.000 0.907 78 S CB 1.511 64.763 63.200 0.088 0.000 1.081 78 S HN 1.678 nan 8.310 nan 0.000 0.476 79 G N 1.633 110.530 108.800 0.161 0.000 2.253 79 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.190 79 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.190 79 G C -1.591 173.384 174.900 0.124 0.000 1.274 79 G CA -1.009 44.168 45.100 0.128 0.000 1.275 79 G HN 0.633 nan 8.290 nan 0.000 0.518 80 L N 2.297 123.582 121.223 0.102 0.000 2.456 80 L HA 0.221 4.561 4.340 -0.000 0.000 0.277 80 L C 1.947 178.872 176.870 0.092 0.000 1.124 80 L CA -0.426 54.462 54.840 0.080 0.000 0.880 80 L CB 0.646 42.737 42.059 0.053 0.000 1.192 80 L HN 0.468 nan 8.230 nan 0.000 0.463 81 I N 5.739 126.381 120.570 0.120 0.000 2.208 81 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 81 I C -0.121 176.047 176.117 0.085 0.000 1.097 81 I CA 1.359 62.762 61.300 0.171 0.000 1.363 81 I CB -1.467 36.630 38.000 0.162 0.000 1.051 81 I HN 0.456 nan 8.210 nan 0.000 0.413 82 P HA -0.099 nan 4.420 nan 0.000 0.216 82 P C 1.144 178.453 177.300 0.015 0.000 1.153 82 P CA 1.237 64.351 63.100 0.023 0.000 0.848 82 P CB 0.040 31.745 31.700 0.008 0.000 0.787 83 D N -0.815 119.597 120.400 0.019 0.000 2.190 83 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 83 D C 2.088 178.379 176.300 -0.016 0.000 0.992 83 D CA 1.586 55.636 54.000 0.083 0.000 0.854 83 D CB -1.058 39.787 40.800 0.076 0.000 0.936 83 D HN 0.102 nan 8.370 nan 0.000 0.462 84 G N 0.828 109.467 108.800 -0.268 0.000 2.771 84 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.214 84 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.214 84 G C 1.508 176.057 174.900 -0.585 0.000 1.331 84 G CA 0.858 45.390 45.100 -0.948 0.000 0.812 84 G HN 0.195 nan 8.290 nan 0.000 0.628 85 R N -0.534 119.820 120.500 -0.243 0.000 2.196 85 R HA -0.265 4.075 4.340 -0.000 0.000 0.259 85 R C 2.303 178.586 176.300 -0.028 0.000 1.154 85 R CA 1.934 58.008 56.100 -0.043 0.000 0.976 85 R CB -0.765 29.559 30.300 0.040 0.000 0.888 85 R HN 0.635 nan 8.270 nan 0.000 0.453 86 H N 0.988 119.989 119.070 -0.114 0.000 2.274 86 H HA -0.160 4.396 4.556 -0.000 0.000 0.296 86 H C 1.832 177.056 175.328 -0.172 0.000 1.061 86 H CA 1.927 57.934 56.048 -0.070 0.000 1.226 86 H CB -0.700 29.079 29.762 0.030 0.000 1.370 86 H HN 0.088 nan 8.280 nan 0.000 0.507 87 L N 0.367 121.333 121.223 -0.428 0.000 2.211 87 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 87 L C 2.306 178.811 176.870 -0.608 0.000 1.092 87 L CA 1.455 55.812 54.840 -0.806 0.000 0.767 87 L CB -0.716 40.847 42.059 -0.828 0.000 0.894 87 L HN 0.320 nan 8.230 nan 0.000 0.437 88 V N -1.261 118.432 119.914 -0.369 0.000 2.599 88 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 88 V C 2.091 178.071 176.094 -0.191 0.000 1.046 88 V CA 1.554 63.709 62.300 -0.241 0.000 1.065 88 V CB -0.751 31.004 31.823 -0.115 0.000 0.703 88 V HN 0.466 nan 8.190 nan 0.000 0.464 89 N N 0.514 119.126 118.700 -0.147 0.000 2.120 89 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 89 N C 1.971 177.399 175.510 -0.136 0.000 1.024 89 N CA 1.331 54.329 53.050 -0.087 0.000 0.852 89 N CB -0.195 38.288 38.487 -0.008 0.000 1.003 89 N HN 0.291 nan 8.380 nan 0.000 0.424 90 R N 1.003 121.358 120.500 -0.240 0.000 2.080 90 R HA -0.053 4.287 4.340 -0.000 0.000 0.236 90 R C 2.141 178.258 176.300 -0.305 0.000 1.137 90 R CA 1.935 57.869 56.100 -0.277 0.000 0.943 90 R CB -1.149 28.791 30.300 -0.600 0.000 0.846 90 R HN 0.229 nan 8.270 nan 0.000 0.431 91 G N 0.100 108.652 108.800 -0.413 0.000 2.475 91 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 91 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 91 G C 1.373 176.109 174.900 -0.273 0.000 1.125 91 G CA 0.975 45.786 45.100 -0.482 0.000 0.755 91 G HN 0.394 nan 8.290 nan 0.000 0.565 92 R N 0.106 120.513 120.500 -0.155 0.000 2.115 92 R HA 0.053 4.393 4.340 -0.000 0.000 0.226 92 R C 2.428 178.684 176.300 -0.073 0.000 1.100 92 R CA 1.183 57.234 56.100 -0.081 0.000 0.980 92 R CB -0.133 30.131 30.300 -0.059 0.000 0.875 92 R HN 0.460 nan 8.270 nan 0.000 0.445 93 E N 0.594 120.744 120.200 -0.084 0.000 2.021 93 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 93 E C 1.808 178.374 176.600 -0.057 0.000 0.980 93 E CA 0.688 57.057 56.400 -0.051 0.000 0.803 93 E CB 0.037 29.716 29.700 -0.035 0.000 0.766 93 E HN 0.111 nan 8.360 nan 0.000 0.449 94 E N 0.949 121.085 120.200 -0.107 0.000 2.169 94 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 94 E C 1.664 178.218 176.600 -0.077 0.000 1.016 94 E CA 1.548 57.877 56.400 -0.119 0.000 0.817 94 E CB -0.204 29.339 29.700 -0.261 0.000 0.736 94 E HN 0.301 nan 8.360 nan 0.000 0.462 95 A N 0.574 123.326 122.820 -0.112 0.000 1.821 95 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 95 A C 2.470 180.090 177.584 0.061 0.000 1.214 95 A CA 2.288 54.305 52.037 -0.033 0.000 0.608 95 A CB -1.467 17.527 19.000 -0.009 0.000 0.862 95 A HN 0.376 nan 8.150 nan 0.000 0.448 96 A N 0.079 122.915 122.820 0.026 0.000 1.909 96 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 96 A C 2.591 180.209 177.584 0.056 0.000 1.223 96 A CA 3.585 55.644 52.037 0.037 0.000 0.658 96 A CB -1.413 17.590 19.000 0.006 0.000 0.831 96 A HN 1.317 nan 8.150 nan 0.000 0.462 97 S N -1.749 113.976 115.700 0.041 0.000 2.399 97 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 97 S C 1.813 176.422 174.600 0.015 0.000 1.022 97 S CA 1.578 59.783 58.200 0.009 0.000 0.983 97 S CB -0.600 62.596 63.200 -0.007 0.000 0.803 97 S HN 0.621 nan 8.310 nan 0.000 0.480 98 F N 2.552 122.468 119.950 -0.057 0.000 2.146 98 F HA 0.145 4.672 4.527 0.000 0.000 0.298 98 F C 2.333 178.132 175.800 -0.002 0.000 1.096 98 F CA 1.697 59.681 58.000 -0.027 0.000 1.275 98 F CB -0.472 38.567 39.000 0.064 0.000 1.008 98 F HN 0.236 nan 8.300 nan 0.000 0.480 99 K N 0.615 121.253 120.400 0.397 0.000 2.155 99 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 99 K C 2.271 178.924 176.600 0.088 0.000 1.052 99 K CA 1.264 57.723 56.287 0.286 0.000 0.948 99 K CB -0.260 32.365 32.500 0.209 0.000 0.728 99 K HN 0.248 nan 8.250 nan 0.000 0.448 100 K N 0.492 120.904 120.400 0.019 0.000 2.283 100 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 100 K C 1.899 178.426 176.600 -0.121 0.000 1.048 100 K CA 0.737 57.001 56.287 -0.037 0.000 0.948 100 K CB 0.089 32.566 32.500 -0.038 0.000 0.742 100 K HN 0.144 nan 8.250 nan 0.000 0.458 101 L N -0.386 120.681 121.223 -0.259 0.000 2.200 101 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 101 L C 1.187 177.789 176.870 -0.446 0.000 1.072 101 L CA 1.360 55.917 54.840 -0.472 0.000 0.787 101 L CB -0.169 41.373 42.059 -0.863 0.000 0.957 101 L HN 0.070 nan 8.230 nan 0.000 0.459 102 Y N -0.397 119.791 120.300 -0.187 0.000 2.462 102 Y HA 0.209 4.759 4.550 -0.000 0.000 0.261 102 Y C 1.838 177.731 175.900 -0.013 0.000 1.146 102 Y CA 0.171 58.188 58.100 -0.138 0.000 1.283 102 Y CB -0.000 38.297 38.460 -0.272 0.000 1.090 102 Y HN 0.273 nan 8.280 nan 0.000 0.526 103 K N -0.202 120.280 120.400 0.136 0.000 4.528 103 K HA -0.252 4.068 4.320 -0.000 0.000 0.441 103 K C 0.345 177.048 176.600 0.172 0.000 0.390 103 K CA 1.965 58.328 56.287 0.126 0.000 1.912 103 K CB -1.905 30.652 32.500 0.096 0.000 0.729 103 K HN 0.226 nan 8.250 nan 0.000 0.541 104 T N 3.526 118.212 114.554 0.220 0.000 2.779 104 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 104 T C -2.551 172.334 174.700 0.308 0.000 0.938 104 T CA -1.682 60.552 62.100 0.223 0.000 1.119 104 T CB 0.602 69.585 68.868 0.191 0.000 0.891 104 T HN 0.237 nan 8.240 nan 0.000 0.526 105 P HA 0.002 nan 4.420 nan 0.000 0.261 105 P C 0.517 177.950 177.300 0.223 0.000 1.173 105 P CA -0.030 63.238 63.100 0.281 0.000 0.760 105 P CB 0.171 32.066 31.700 0.324 0.000 0.783 106 I N 5.552 126.179 120.570 0.095 0.000 2.906 106 I HA -0.090 4.080 4.170 -0.000 0.000 0.302 106 I C -1.787 174.233 176.117 -0.162 0.000 1.220 106 I CA -1.258 59.833 61.300 -0.349 0.000 1.441 106 I CB 0.231 37.887 38.000 -0.574 0.000 1.336 106 I HN 0.233 nan 8.210 nan 0.000 0.565 107 P HA -0.002 nan 4.420 nan 0.000 0.266 107 P C 0.791 178.011 177.300 -0.133 0.000 1.215 107 P CA -0.235 62.781 63.100 -0.140 0.000 0.763 107 P CB 0.382 32.041 31.700 -0.069 0.000 0.806 108 I N 5.658 126.111 120.570 -0.195 0.000 2.300 108 I HA -0.182 3.988 4.170 -0.000 0.000 0.252 108 I C -0.817 175.243 176.117 -0.096 0.000 1.119 108 I CA 1.918 63.139 61.300 -0.132 0.000 1.384 108 I CB -2.633 35.259 38.000 -0.180 0.000 1.062 108 I HN 0.366 nan 8.210 nan 0.000 0.426 109 P HA 0.013 nan 4.420 nan 0.000 0.218 109 P C 1.786 179.061 177.300 -0.040 0.000 1.152 109 P CA 1.620 64.713 63.100 -0.012 0.000 0.826 109 P CB 0.068 31.871 31.700 0.171 0.000 0.790 110 A N -0.382 122.428 122.820 -0.017 0.000 1.858 110 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 110 A C 2.155 179.715 177.584 -0.040 0.000 1.190 110 A CA 1.536 53.566 52.037 -0.011 0.000 0.617 110 A CB -1.936 17.038 19.000 -0.043 0.000 0.827 110 A HN 0.165 nan 8.150 nan 0.000 0.443 111 F N 0.984 120.799 119.950 -0.225 0.000 2.085 111 F HA -0.288 4.239 4.527 0.000 0.000 0.299 111 F C 2.549 178.170 175.800 -0.298 0.000 1.096 111 F CA 1.883 59.731 58.000 -0.252 0.000 1.227 111 F CB -0.287 38.581 39.000 -0.220 0.000 0.983 111 F HN 0.291 nan 8.300 nan 0.000 0.482 112 A N -0.207 122.672 122.820 0.099 0.000 1.873 112 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 112 A C 1.853 179.195 177.584 -0.404 0.000 1.193 112 A CA 2.278 54.217 52.037 -0.162 0.000 0.629 112 A CB -1.411 17.272 19.000 -0.528 0.000 0.826 112 A HN 0.570 nan 8.150 nan 0.000 0.447 113 D N -1.065 119.212 120.400 -0.205 0.000 2.106 113 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 113 D C 2.177 178.379 176.300 -0.163 0.000 0.997 113 D CA 1.494 55.439 54.000 -0.092 0.000 0.834 113 D CB -0.055 40.775 40.800 0.050 0.000 0.956 113 D HN 0.185 nan 8.370 nan 0.000 0.448 114 R N 0.006 120.388 120.500 -0.197 0.000 2.159 114 R HA -0.178 4.162 4.340 -0.000 0.000 0.249 114 R C 2.339 178.475 176.300 -0.274 0.000 1.136 114 R CA 0.846 56.807 56.100 -0.232 0.000 0.951 114 R CB -1.290 28.790 30.300 -0.366 0.000 0.876 114 R HN 0.368 nan 8.270 nan 0.000 0.440 115 L N -0.573 120.386 121.223 -0.440 0.000 2.056 115 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 115 L C 2.424 179.110 176.870 -0.308 0.000 1.078 115 L CA 2.026 56.592 54.840 -0.458 0.000 0.749 115 L CB -1.620 40.108 42.059 -0.551 0.000 0.901 115 L HN 0.333 nan 8.230 nan 0.000 0.433 116 G N -1.026 107.594 108.800 -0.301 0.000 2.433 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 116 G C 1.407 176.298 174.900 -0.015 0.000 1.186 116 G CA 0.117 45.126 45.100 -0.151 0.000 0.779 116 G HN 0.295 nan 8.290 nan 0.000 0.543 117 Q N -0.449 119.350 119.800 -0.001 0.000 2.173 117 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 117 Q C 2.084 178.128 176.000 0.074 0.000 0.989 117 Q CA 1.479 57.303 55.803 0.036 0.000 0.872 117 Q CB -0.537 28.213 28.738 0.020 0.000 0.909 117 Q HN 0.752 nan 8.270 nan 0.000 0.420 118 Y N 0.219 120.470 120.300 -0.082 0.000 2.130 118 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 118 Y C 2.314 178.231 175.900 0.028 0.000 1.124 118 Y CA 1.138 59.214 58.100 -0.040 0.000 1.118 118 Y CB 0.074 38.416 38.460 -0.196 0.000 0.994 118 Y HN -0.137 nan 8.280 nan 0.000 0.497 119 V N 0.880 120.882 119.914 0.147 0.000 2.407 119 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 119 V C 2.329 178.556 176.094 0.222 0.000 1.055 119 V CA 1.884 64.235 62.300 0.084 0.000 1.049 119 V CB -0.805 30.944 31.823 -0.123 0.000 0.662 119 V HN 0.461 nan 8.190 nan 0.000 0.455 120 Q N 0.983 120.865 119.800 0.137 0.000 1.978 120 Q HA -0.317 4.023 4.340 -0.000 0.000 0.211 120 Q C 2.394 178.460 176.000 0.109 0.000 1.013 120 Q CA 2.869 58.731 55.803 0.099 0.000 0.869 120 Q CB -1.006 27.771 28.738 0.064 0.000 0.953 120 Q HN 0.556 nan 8.270 nan 0.000 0.415 121 A N 0.446 123.338 122.820 0.121 0.000 1.985 121 A HA -0.240 4.080 4.320 -0.000 0.000 0.223 121 A C 1.440 179.061 177.584 0.063 0.000 1.189 121 A CA 2.196 54.273 52.037 0.066 0.000 0.658 121 A CB -1.200 17.866 19.000 0.110 0.000 0.820 121 A HN 0.638 nan 8.150 nan 0.000 0.464 122 H N -0.267 118.882 119.070 0.131 0.000 2.787 122 H HA 0.208 4.764 4.556 -0.000 0.000 0.302 122 H C 1.399 176.753 175.328 0.043 0.000 1.098 122 H CA 1.122 57.256 56.048 0.144 0.000 1.192 122 H CB -0.328 29.579 29.762 0.242 0.000 1.316 122 H HN 0.664 nan 8.280 nan 0.000 0.590 123 T N -4.535 110.028 114.554 0.015 0.000 3.041 123 T HA 0.160 4.510 4.350 -0.000 0.000 0.276 123 T C 1.429 176.005 174.700 -0.207 0.000 0.948 123 T CA -0.156 61.908 62.100 -0.059 0.000 0.885 123 T CB -0.104 68.745 68.868 -0.031 0.000 1.175 123 T HN 0.203 nan 8.240 nan 0.000 0.529 124 L N -0.491 120.509 121.223 -0.372 0.000 2.168 124 L HA 0.385 4.725 4.340 -0.000 0.000 0.203 124 L C 0.083 176.603 176.870 -0.584 0.000 1.078 124 L CA 0.254 54.727 54.840 -0.611 0.000 0.780 124 L CB -0.166 41.279 42.059 -1.024 0.000 0.939 124 L HN 0.223 nan 8.230 nan 0.000 0.451 125 Y N 0.021 120.267 120.300 -0.090 0.000 2.342 125 Y HA 0.142 4.692 4.550 -0.000 0.000 0.334 125 Y C 1.133 176.986 175.900 -0.078 0.000 1.067 125 Y CA -1.312 56.735 58.100 -0.089 0.000 1.128 125 Y CB 0.063 38.456 38.460 -0.112 0.000 1.200 125 Y HN 0.066 nan 8.280 nan 0.000 0.464 126 N N -0.913 117.832 118.700 0.076 0.000 2.461 126 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 126 N C 0.199 175.726 175.510 0.028 0.000 1.134 126 N CA 0.466 53.532 53.050 0.027 0.000 0.878 126 N CB 0.064 38.557 38.487 0.010 0.000 0.972 126 N HN 0.412 nan 8.380 nan 0.000 0.456 127 S N 0.207 115.931 115.700 0.039 0.000 2.575 127 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 127 S C 0.575 175.173 174.600 -0.003 0.000 0.966 127 S CA -0.241 57.962 58.200 0.005 0.000 0.911 127 S CB 0.160 63.347 63.200 -0.021 0.000 0.780 127 S HN 0.412 nan 8.310 nan 0.000 0.514 128 V N -0.676 119.247 119.914 0.015 0.000 3.040 128 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 128 V C -0.732 175.379 176.094 0.029 0.000 1.115 128 V CA -1.549 60.756 62.300 0.008 0.000 0.998 128 V CB 2.068 33.873 31.823 -0.030 0.000 1.042 128 V HN 0.117 nan 8.190 nan 0.000 0.433 129 R N 2.492 123.008 120.500 0.026 0.000 2.265 129 R HA 0.582 4.922 4.340 -0.000 0.000 0.319 129 R C -2.593 173.717 176.300 0.016 0.000 1.006 129 R CA -1.766 54.345 56.100 0.019 0.000 0.880 129 R CB 1.526 31.821 30.300 -0.008 0.000 1.077 129 R HN 0.671 nan 8.270 nan 0.000 0.454 130 P HA -0.077 nan 4.420 nan 0.000 0.267 130 P C -0.825 176.475 177.300 0.000 0.000 1.201 130 P CA 0.226 63.383 63.100 0.097 0.000 0.775 130 P CB 0.298 32.061 31.700 0.105 0.000 0.854 131 F N 0.593 120.561 119.950 0.030 0.000 2.543 131 F HA 0.226 4.753 4.527 -0.000 0.000 0.375 131 F C 1.827 177.634 175.800 0.013 0.000 1.075 131 F CA 0.732 58.719 58.000 -0.022 0.000 1.225 131 F CB -0.006 38.928 39.000 -0.111 0.000 1.099 131 F HN 0.307 nan 8.300 nan 0.000 0.561 132 G N 3.332 112.208 108.800 0.126 0.000 3.639 132 G HA2 0.443 4.403 3.960 -0.000 0.000 0.279 132 G HA3 0.443 4.403 3.960 -0.000 0.000 0.279 132 G C -0.782 174.189 174.900 0.119 0.000 1.312 132 G CA 0.046 45.211 45.100 0.109 0.000 1.355 132 G HN 0.602 nan 8.290 nan 0.000 0.595 133 V N -4.203 115.794 119.914 0.137 0.000 3.178 133 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 133 V C -0.603 175.561 176.094 0.117 0.000 1.262 133 V CA -1.077 61.295 62.300 0.121 0.000 1.030 133 V CB 1.694 33.563 31.823 0.078 0.000 1.074 133 V HN -0.023 nan 8.190 nan 0.000 0.438 134 S N 1.289 117.069 115.700 0.133 0.000 2.475 134 S HA 0.835 5.305 4.470 -0.000 0.000 0.298 134 S C -0.174 174.522 174.600 0.159 0.000 1.119 134 S CA -0.422 57.855 58.200 0.127 0.000 1.085 134 S CB 1.624 64.892 63.200 0.113 0.000 1.028 134 S HN 1.033 nan 8.310 nan 0.000 0.489 135 T N 3.120 117.772 114.554 0.163 0.000 2.863 135 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 135 T C -0.491 174.362 174.700 0.254 0.000 1.009 135 T CA -0.487 61.751 62.100 0.229 0.000 0.989 135 T CB 0.888 69.868 68.868 0.187 0.000 1.004 135 T HN 0.429 nan 8.240 nan 0.000 0.455 136 I N 3.433 124.136 120.570 0.222 0.000 2.545 136 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 136 I C -0.928 175.267 176.117 0.129 0.000 1.040 136 I CA -1.031 60.330 61.300 0.102 0.000 1.068 136 I CB 1.591 39.625 38.000 0.057 0.000 1.251 136 I HN 0.779 nan 8.210 nan 0.000 0.424 137 F N 3.006 122.953 119.950 -0.005 0.000 2.926 137 F HA 0.946 5.473 4.527 -0.000 0.000 0.321 137 F C -0.335 175.604 175.800 0.232 0.000 1.168 137 F CA -0.667 57.220 58.000 -0.188 0.000 0.890 137 F CB 1.273 40.104 39.000 -0.281 0.000 1.357 137 F HN 0.665 nan 8.300 nan 0.000 0.468 138 G N -1.019 108.030 108.800 0.415 0.000 2.324 138 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 138 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 138 G C -1.098 174.024 174.900 0.371 0.000 1.297 138 G CA 0.125 45.473 45.100 0.413 0.000 0.853 138 G HN 2.197 nan 8.290 nan 0.000 0.535 139 G N -2.367 106.590 108.800 0.262 0.000 2.340 139 G HA2 0.616 4.576 3.960 -0.000 0.000 0.299 139 G HA3 0.616 4.576 3.960 -0.000 0.000 0.299 139 G C -1.965 173.001 174.900 0.110 0.000 1.291 139 G CA 0.245 45.459 45.100 0.190 0.000 0.841 139 G HN 1.478 nan 8.290 nan 0.000 0.500 140 V N 2.049 121.978 119.914 0.026 0.000 2.384 140 V HA 0.535 4.655 4.120 -0.000 0.000 0.287 140 V C -0.155 175.878 176.094 -0.101 0.000 1.020 140 V CA -0.111 62.193 62.300 0.006 0.000 0.850 140 V CB 1.118 32.933 31.823 -0.012 0.000 0.987 140 V HN 1.017 nan 8.190 nan 0.000 0.436 141 D N 4.253 124.626 120.400 -0.044 0.000 2.625 141 D HA 0.235 4.875 4.640 -0.000 0.000 0.213 141 D C 1.062 177.357 176.300 -0.008 0.000 1.271 141 D CA -0.354 53.587 54.000 -0.098 0.000 1.161 141 D CB 0.674 41.398 40.800 -0.127 0.000 1.173 141 D HN 0.163 nan 8.370 nan 0.000 0.549 142 K N -1.441 118.971 120.400 0.020 0.000 2.262 142 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 142 K C 0.479 177.116 176.600 0.061 0.000 1.049 142 K CA 0.315 56.623 56.287 0.035 0.000 0.979 142 K CB 0.066 32.587 32.500 0.035 0.000 0.773 142 K HN 0.132 nan 8.250 nan 0.000 0.474 143 N N 0.332 119.106 118.700 0.122 0.000 2.376 143 N HA 0.184 4.924 4.740 -0.000 0.000 0.249 143 N C -0.250 175.316 175.510 0.094 0.000 1.140 143 N CA 0.518 53.644 53.050 0.127 0.000 0.870 143 N CB 1.163 39.771 38.487 0.202 0.000 1.124 143 N HN 0.342 nan 8.380 nan 0.000 0.505 144 G N 0.235 109.084 108.800 0.081 0.000 2.498 144 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.245 144 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.245 144 G C -0.422 174.531 174.900 0.088 0.000 1.204 144 G CA -0.305 44.806 45.100 0.019 0.000 0.933 144 G HN 0.528 nan 8.290 nan 0.000 0.574 145 A N -0.273 122.535 122.820 -0.021 0.000 2.320 145 A HA 0.912 5.232 4.320 -0.000 0.000 0.334 145 A C -0.395 177.176 177.584 -0.021 0.000 1.147 145 A CA 0.196 52.287 52.037 0.091 0.000 0.820 145 A CB 1.308 20.306 19.000 -0.003 0.000 1.218 145 A HN 1.431 nan 8.150 nan 0.000 0.482 146 H N -0.899 118.178 119.070 0.011 0.000 2.985 146 H HA 0.735 5.291 4.556 -0.000 0.000 0.360 146 H C -1.371 173.943 175.328 -0.022 0.000 1.221 146 H CA -0.692 55.340 56.048 -0.025 0.000 1.121 146 H CB 1.634 31.456 29.762 0.099 0.000 1.854 146 H HN 0.637 nan 8.280 nan 0.000 0.551 147 L N 2.034 123.228 121.223 -0.049 0.000 2.541 147 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 147 L C -1.881 174.917 176.870 -0.119 0.000 0.966 147 L CA -0.391 54.444 54.840 -0.008 0.000 0.871 147 L CB 0.497 42.553 42.059 -0.005 0.000 1.232 147 L HN 0.533 nan 8.230 nan 0.000 0.408 148 Y N 4.074 124.229 120.300 -0.242 0.000 2.602 148 Y HA 0.708 5.258 4.550 -0.000 0.000 0.330 148 Y C 0.032 175.667 175.900 -0.440 0.000 1.114 148 Y CA -1.010 56.952 58.100 -0.230 0.000 1.182 148 Y CB 1.936 40.163 38.460 -0.389 0.000 1.305 148 Y HN 0.465 nan 8.280 nan 0.000 0.502 149 M N 3.130 122.750 119.600 0.033 0.000 2.106 149 M HA 0.296 4.776 4.480 -0.000 0.000 0.241 149 M C -2.142 174.280 176.300 0.203 0.000 0.946 149 M CA -0.797 54.470 55.300 -0.055 0.000 1.024 149 M CB 0.686 33.023 32.600 -0.437 0.000 2.191 149 M HN 0.660 nan 8.290 nan 0.000 0.429 150 L N 3.735 125.123 121.223 0.275 0.000 2.436 150 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 150 L C -0.560 176.416 176.870 0.178 0.000 1.168 150 L CA 0.932 55.924 54.840 0.254 0.000 0.815 150 L CB 0.872 43.038 42.059 0.178 0.000 1.109 150 L HN 0.688 nan 8.230 nan 0.000 0.462 151 E N 3.575 123.870 120.200 0.159 0.000 2.416 151 E HA 0.308 4.658 4.350 -0.000 0.000 0.273 151 E C -2.186 174.483 176.600 0.115 0.000 0.935 151 E CA -1.728 54.753 56.400 0.134 0.000 0.784 151 E CB 1.809 31.602 29.700 0.154 0.000 1.301 151 E HN 0.381 nan 8.360 nan 0.000 0.454 152 P HA -0.268 nan 4.420 nan 0.000 0.220 152 P C 1.003 178.381 177.300 0.130 0.000 1.149 152 P CA 1.773 64.956 63.100 0.138 0.000 0.829 152 P CB 0.116 31.897 31.700 0.135 0.000 0.772 153 S N -3.516 112.250 115.700 0.111 0.000 2.540 153 S HA 0.354 4.824 4.470 -0.000 0.000 0.218 153 S C 1.582 176.235 174.600 0.089 0.000 0.977 153 S CA 0.450 58.705 58.200 0.091 0.000 0.918 153 S CB -0.389 62.857 63.200 0.077 0.000 0.806 153 S HN 0.279 nan 8.310 nan 0.000 0.496 154 G N 0.929 109.787 108.800 0.097 0.000 2.175 154 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 154 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 154 G C 0.153 175.148 174.900 0.158 0.000 0.982 154 G CA 0.203 45.362 45.100 0.098 0.000 0.641 154 G HN 0.870 nan 8.290 nan 0.000 0.527 155 S N 0.162 115.924 115.700 0.103 0.000 2.576 155 S HA 0.695 5.165 4.470 -0.000 0.000 0.276 155 S C -0.130 174.518 174.600 0.079 0.000 1.339 155 S CA 0.710 58.909 58.200 -0.001 0.000 1.039 155 S CB 0.427 63.635 63.200 0.014 0.000 0.902 155 S HN 1.735 nan 8.310 nan 0.000 0.516 156 Y N 0.618 120.651 120.300 -0.446 0.000 2.774 156 Y HA 0.689 5.239 4.550 -0.000 0.000 0.346 156 Y C -1.775 173.736 175.900 -0.648 0.000 1.222 156 Y CA -1.640 56.297 58.100 -0.272 0.000 1.088 156 Y CB 0.264 38.720 38.460 -0.006 0.000 1.354 156 Y HN 0.681 nan 8.280 nan 0.000 0.455 157 W N -0.337 121.231 121.300 0.446 0.000 2.871 157 W HA 0.685 5.345 4.660 -0.000 0.000 0.416 157 W C -0.392 176.284 176.519 0.261 0.000 1.108 157 W CA -1.100 56.347 57.345 0.170 0.000 1.179 157 W CB 1.123 30.450 29.460 -0.221 0.000 1.479 157 W HN 0.845 nan 8.180 nan 0.000 0.598 158 G N 0.115 109.002 108.800 0.145 0.000 2.367 158 G HA2 0.648 4.608 3.960 -0.000 0.000 0.314 158 G HA3 0.648 4.608 3.960 -0.000 0.000 0.314 158 G C -2.102 172.682 174.900 -0.195 0.000 1.130 158 G CA -0.212 44.770 45.100 -0.197 0.000 0.864 158 G HN 0.280 nan 8.290 nan 0.000 0.486 159 Y N -0.558 119.661 120.300 -0.135 0.000 2.634 159 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 159 Y C 1.286 177.130 175.900 -0.094 0.000 1.058 159 Y CA -1.170 56.889 58.100 -0.068 0.000 1.081 159 Y CB 2.371 40.823 38.460 -0.015 0.000 1.295 159 Y HN 0.459 nan 8.280 nan 0.000 0.487 160 K N 0.737 121.196 120.400 0.100 0.000 2.314 160 K HA 0.392 4.712 4.320 -0.000 0.000 0.198 160 K C 0.087 176.698 176.600 0.018 0.000 1.045 160 K CA 0.734 57.031 56.287 0.017 0.000 0.988 160 K CB 0.538 33.038 32.500 0.001 0.000 0.783 160 K HN 0.809 nan 8.250 nan 0.000 0.484 161 G N 0.157 109.000 108.800 0.072 0.000 2.378 161 G HA2 0.481 4.441 3.960 -0.000 0.000 0.302 161 G HA3 0.481 4.441 3.960 -0.000 0.000 0.302 161 G C -1.795 173.128 174.900 0.037 0.000 1.669 161 G CA -0.315 44.797 45.100 0.021 0.000 0.920 161 G HN 0.174 nan 8.290 nan 0.000 0.697 162 A N -0.190 122.607 122.820 -0.038 0.000 2.515 162 A HA 1.224 5.544 4.320 -0.000 0.000 0.299 162 A C -0.453 177.087 177.584 -0.073 0.000 1.179 162 A CA -0.022 51.963 52.037 -0.087 0.000 0.656 162 A CB 1.108 19.901 19.000 -0.346 0.000 1.306 162 A HN 2.780 nan 8.150 nan 0.000 0.459 163 A N -1.000 121.780 122.820 -0.067 0.000 2.599 163 A HA 0.815 5.135 4.320 -0.000 0.000 0.294 163 A C -0.607 176.971 177.584 -0.010 0.000 1.055 163 A CA 0.409 52.431 52.037 -0.025 0.000 0.683 163 A CB 0.957 19.957 19.000 0.000 0.000 1.278 163 A HN 1.807 nan 8.150 nan 0.000 0.412 164 T N -0.755 113.804 114.554 0.008 0.000 2.864 164 T HA 0.917 5.267 4.350 -0.000 0.000 0.289 164 T C 0.002 174.720 174.700 0.030 0.000 1.082 164 T CA 0.855 62.972 62.100 0.028 0.000 1.009 164 T CB 1.660 70.555 68.868 0.045 0.000 1.234 164 T HN 2.769 nan 8.240 nan 0.000 0.526 165 G N 1.270 110.093 108.800 0.038 0.000 2.392 165 G HA2 0.009 3.969 3.960 -0.000 0.000 0.677 165 G HA3 0.009 3.969 3.960 -0.000 0.000 0.677 165 G C 0.343 175.256 174.900 0.021 0.000 1.334 165 G CA 0.323 45.441 45.100 0.030 0.000 0.961 165 G HN 0.890 nan 8.290 nan 0.000 0.616 166 K N -0.522 119.886 120.400 0.014 0.000 2.077 166 K HA -0.085 4.235 4.320 -0.000 0.000 0.213 166 K C 1.453 178.051 176.600 -0.002 0.000 1.051 166 K CA 2.345 58.635 56.287 0.005 0.000 0.929 166 K CB -0.498 31.997 32.500 -0.008 0.000 0.715 166 K HN 1.321 nan 8.250 nan 0.000 0.451 167 G N 0.520 109.313 108.800 -0.012 0.000 2.873 167 G HA2 0.180 4.140 3.960 -0.000 0.000 0.340 167 G HA3 0.180 4.140 3.960 -0.000 0.000 0.340 167 G C 0.230 175.128 174.900 -0.003 0.000 1.171 167 G CA -0.674 44.417 45.100 -0.014 0.000 1.113 167 G HN 0.399 nan 8.290 nan 0.000 0.471 168 R N 0.905 121.411 120.500 0.009 0.000 2.257 168 R HA 0.061 4.401 4.340 -0.000 0.000 0.195 168 R C 1.401 177.713 176.300 0.019 0.000 0.921 168 R CA 0.263 56.373 56.100 0.016 0.000 1.069 168 R CB -0.164 30.150 30.300 0.025 0.000 1.115 168 R HN 0.349 nan 8.270 nan 0.000 0.571 169 Q N 2.240 122.052 119.800 0.020 0.000 2.002 169 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 169 Q C 2.273 178.284 176.000 0.017 0.000 0.988 169 Q CA 2.893 58.709 55.803 0.021 0.000 0.843 169 Q CB -0.554 28.195 28.738 0.020 0.000 0.908 169 Q HN 0.519 nan 8.270 nan 0.000 0.420 170 S N 0.922 116.630 115.700 0.014 0.000 2.374 170 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 170 S C 2.180 176.790 174.600 0.017 0.000 1.037 170 S CA 1.164 59.373 58.200 0.015 0.000 1.024 170 S CB -0.856 62.352 63.200 0.014 0.000 0.861 170 S HN 0.464 nan 8.310 nan 0.000 0.456 171 A N 2.011 124.841 122.820 0.017 0.000 2.019 171 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 171 A C 2.249 179.844 177.584 0.017 0.000 1.164 171 A CA 1.562 53.610 52.037 0.018 0.000 0.644 171 A CB -0.464 18.545 19.000 0.015 0.000 0.805 171 A HN 0.624 nan 8.150 nan 0.000 0.449 172 K N -0.630 119.781 120.400 0.019 0.000 2.044 172 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 172 K C 2.395 179.002 176.600 0.013 0.000 1.045 172 K CA 0.882 57.182 56.287 0.022 0.000 0.951 172 K CB -0.275 32.243 32.500 0.031 0.000 0.738 172 K HN 0.368 nan 8.250 nan 0.000 0.443 173 A N 1.719 124.545 122.820 0.010 0.000 1.933 173 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 173 A C 1.692 179.270 177.584 -0.010 0.000 1.175 173 A CA 1.397 53.434 52.037 -0.000 0.000 0.628 173 A CB -0.201 18.801 19.000 0.003 0.000 0.814 173 A HN 0.154 nan 8.150 nan 0.000 0.444 174 E N -0.597 119.603 120.200 -0.000 0.000 2.463 174 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 174 E C 1.043 177.641 176.600 -0.003 0.000 1.083 174 E CA -0.001 56.399 56.400 -0.000 0.000 0.872 174 E CB 0.358 30.068 29.700 0.017 0.000 0.966 174 E HN 0.502 nan 8.360 nan 0.000 0.491 175 L N -0.445 120.775 121.223 -0.005 0.000 2.586 175 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 175 L C 1.693 178.556 176.870 -0.013 0.000 1.053 175 L CA 0.796 55.634 54.840 -0.003 0.000 0.856 175 L CB -0.167 41.897 42.059 0.008 0.000 1.192 175 L HN -0.016 nan 8.230 nan 0.000 0.484 176 E N 0.403 120.593 120.200 -0.015 0.000 2.085 176 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 176 E C 1.861 178.424 176.600 -0.062 0.000 0.994 176 E CA 1.452 57.837 56.400 -0.025 0.000 0.801 176 E CB 0.097 29.785 29.700 -0.021 0.000 0.743 176 E HN 0.317 nan 8.360 nan 0.000 0.453 177 K N 0.899 121.241 120.400 -0.097 0.000 2.000 177 K HA -0.210 4.110 4.320 -0.000 0.000 0.218 177 K C 2.192 178.672 176.600 -0.201 0.000 1.053 177 K CA 1.509 57.667 56.287 -0.215 0.000 0.946 177 K CB -0.321 32.065 32.500 -0.189 0.000 0.723 177 K HN 0.072 nan 8.250 nan 0.000 0.446 178 L N 0.761 121.943 121.223 -0.070 0.000 2.151 178 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 178 L C 2.286 179.204 176.870 0.081 0.000 1.084 178 L CA 1.134 56.002 54.840 0.047 0.000 0.764 178 L CB -0.559 41.520 42.059 0.034 0.000 0.891 178 L HN 0.146 nan 8.230 nan 0.000 0.435 179 V N -0.744 119.178 119.914 0.013 0.000 2.283 179 V HA -0.243 3.876 4.120 -0.000 0.000 0.243 179 V C 2.098 178.217 176.094 0.041 0.000 1.039 179 V CA 1.911 64.227 62.300 0.028 0.000 1.016 179 V CB -0.586 31.237 31.823 -0.000 0.000 0.650 179 V HN 0.413 nan 8.190 nan 0.000 0.449 180 D N -0.220 120.172 120.400 -0.013 0.000 2.123 180 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 180 D C 1.592 177.995 176.300 0.171 0.000 0.992 180 D CA 1.581 55.601 54.000 0.033 0.000 0.833 180 D CB -0.419 40.365 40.800 -0.026 0.000 0.954 180 D HN 0.642 nan 8.370 nan 0.000 0.455 181 H N -1.004 118.056 119.070 -0.017 0.000 2.660 181 H HA 0.176 4.732 4.556 -0.000 0.000 0.310 181 H C 0.296 175.448 175.328 -0.295 0.000 1.080 181 H CA -0.027 55.945 56.048 -0.126 0.000 1.145 181 H CB 0.266 29.949 29.762 -0.132 0.000 1.432 181 H HN 0.174 nan 8.280 nan 0.000 0.542 182 H N -0.946 118.183 119.070 0.098 0.000 3.676 182 H HA 0.042 4.598 4.556 -0.000 0.000 0.268 182 H C -2.380 172.960 175.328 0.020 0.000 1.127 182 H CA -0.696 55.379 56.048 0.046 0.000 1.162 182 H CB 0.377 30.157 29.762 0.030 0.000 1.967 182 H HN 0.320 nan 8.280 nan 0.000 0.850 183 P HA -0.100 nan 4.420 nan 0.000 0.148 183 P C -0.268 177.059 177.300 0.046 0.000 0.993 183 P CA 1.381 64.517 63.100 0.060 0.000 1.195 183 P CB -0.957 30.765 31.700 0.037 0.000 1.599 184 E N 1.048 121.276 120.200 0.047 0.000 2.406 184 E HA 0.301 4.651 4.350 -0.000 0.000 0.215 184 E C -0.044 176.564 176.600 0.013 0.000 1.082 184 E CA -0.493 55.922 56.400 0.025 0.000 0.855 184 E CB -0.945 28.774 29.700 0.032 0.000 0.945 184 E HN 0.343 nan 8.360 nan 0.000 0.430 185 G N 0.913 109.708 108.800 -0.007 0.000 3.138 185 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.685 185 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.685 185 G C -0.008 174.854 174.900 -0.063 0.000 0.995 185 G CA -0.075 45.002 45.100 -0.039 0.000 0.849 185 G HN 0.303 nan 8.290 nan 0.000 0.537 186 L N 1.708 122.861 121.223 -0.118 0.000 2.584 186 L HA 0.766 5.106 4.340 -0.000 0.000 0.153 186 L C 1.447 178.217 176.870 -0.168 0.000 1.336 186 L CA 1.210 55.912 54.840 -0.229 0.000 2.295 186 L CB 0.182 42.098 42.059 -0.239 0.000 2.581 186 L HN 1.272 nan 8.230 nan 0.000 0.640 187 S N -1.671 113.931 115.700 -0.163 0.000 2.571 187 S HA 0.622 5.092 4.470 -0.000 0.000 0.284 187 S C 0.487 175.055 174.600 -0.054 0.000 1.128 187 S CA -0.360 57.781 58.200 -0.098 0.000 0.970 187 S CB 1.219 64.359 63.200 -0.101 0.000 1.039 187 S HN 0.807 nan 8.310 nan 0.000 0.485 188 A N 5.025 127.837 122.820 -0.013 0.000 1.885 188 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 188 A C 2.050 179.723 177.584 0.149 0.000 1.255 188 A CA 2.335 54.411 52.037 0.066 0.000 0.692 188 A CB -1.225 17.802 19.000 0.046 0.000 0.842 188 A HN 0.900 nan 8.150 nan 0.000 0.465 189 R N -0.853 119.720 120.500 0.121 0.000 2.132 189 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 189 R C 2.245 178.480 176.300 -0.108 0.000 1.125 189 R CA 1.999 58.119 56.100 0.033 0.000 0.914 189 R CB -0.553 29.737 30.300 -0.018 0.000 0.845 189 R HN 0.632 nan 8.270 nan 0.000 0.431 190 E N -0.043 120.075 120.200 -0.137 0.000 2.169 190 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 190 E C 1.831 178.323 176.600 -0.179 0.000 1.016 190 E CA 1.560 57.840 56.400 -0.200 0.000 0.817 190 E CB -0.448 29.155 29.700 -0.163 0.000 0.736 190 E HN 0.483 nan 8.360 nan 0.000 0.462 191 A N 0.940 123.685 122.820 -0.124 0.000 1.859 191 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 191 A C 2.653 180.162 177.584 -0.125 0.000 1.198 191 A CA 2.069 54.041 52.037 -0.109 0.000 0.629 191 A CB -0.942 18.019 19.000 -0.065 0.000 0.830 191 A HN 0.146 nan 8.150 nan 0.000 0.446 192 V N 0.581 120.402 119.914 -0.155 0.000 2.220 192 V HA -0.407 3.713 4.120 -0.000 0.000 0.250 192 V C 2.438 178.417 176.094 -0.193 0.000 1.056 192 V CA 2.664 64.825 62.300 -0.232 0.000 1.016 192 V CB -1.087 30.485 31.823 -0.419 0.000 0.639 192 V HN 0.612 nan 8.190 nan 0.000 0.446 193 K N -0.159 120.095 120.400 -0.243 0.000 2.001 193 K HA -0.349 3.971 4.320 -0.000 0.000 0.223 193 K C 2.280 178.815 176.600 -0.109 0.000 1.055 193 K CA 2.310 58.451 56.287 -0.244 0.000 0.965 193 K CB -0.469 31.713 32.500 -0.530 0.000 0.730 193 K HN 0.353 nan 8.250 nan 0.000 0.449 194 Q N 0.573 120.311 119.800 -0.103 0.000 2.368 194 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 194 Q C 1.680 177.674 176.000 -0.009 0.000 0.982 194 Q CA 1.508 57.294 55.803 -0.028 0.000 0.884 194 Q CB -0.187 28.529 28.738 -0.036 0.000 0.933 194 Q HN 0.401 nan 8.270 nan 0.000 0.460 195 A N -0.036 122.763 122.820 -0.036 0.000 1.840 195 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 195 A C 2.251 179.863 177.584 0.047 0.000 1.198 195 A CA 1.522 53.552 52.037 -0.012 0.000 0.608 195 A CB -1.202 17.769 19.000 -0.049 0.000 0.839 195 A HN 0.476 nan 8.150 nan 0.000 0.443 196 A N -0.240 122.611 122.820 0.052 0.000 2.076 196 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 196 A C 2.073 179.801 177.584 0.239 0.000 1.160 196 A CA 2.060 54.191 52.037 0.156 0.000 0.653 196 A CB -0.442 18.625 19.000 0.112 0.000 0.801 196 A HN 0.626 nan 8.150 nan 0.000 0.455 197 K N 0.057 120.531 120.400 0.124 0.000 2.007 197 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 197 K C 1.697 178.396 176.600 0.166 0.000 1.047 197 K CA 1.419 57.774 56.287 0.113 0.000 0.937 197 K CB -0.347 32.194 32.500 0.068 0.000 0.718 197 K HN 0.433 nan 8.250 nan 0.000 0.438 198 I N 1.841 122.479 120.570 0.113 0.000 2.502 198 I HA -0.278 3.892 4.170 -0.000 0.000 0.258 198 I C 1.993 178.173 176.117 0.105 0.000 1.172 198 I CA 0.531 61.886 61.300 0.091 0.000 1.430 198 I CB -0.285 37.746 38.000 0.051 0.000 1.086 198 I HN 0.251 nan 8.210 nan 0.000 0.440 199 I N -0.035 120.624 120.570 0.149 0.000 2.206 199 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 199 I C 2.534 178.707 176.117 0.094 0.000 1.078 199 I CA 1.587 62.941 61.300 0.089 0.000 1.367 199 I CB -1.339 36.717 38.000 0.094 0.000 1.078 199 I HN 0.115 nan 8.210 nan 0.000 0.413 200 Y N 1.389 121.758 120.300 0.116 0.000 2.002 200 Y HA -0.303 4.247 4.550 -0.000 0.000 0.268 200 Y C 2.552 178.519 175.900 0.113 0.000 1.177 200 Y CA 1.766 59.976 58.100 0.185 0.000 1.111 200 Y CB -1.234 37.352 38.460 0.210 0.000 0.952 200 Y HN 0.045 nan 8.280 nan 0.000 0.491 201 L N -0.444 120.943 121.223 0.274 0.000 2.151 201 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 201 L C 2.377 179.298 176.870 0.084 0.000 1.084 201 L CA 2.113 57.044 54.840 0.150 0.000 0.764 201 L CB -1.601 40.524 42.059 0.111 0.000 0.891 201 L HN 0.312 nan 8.230 nan 0.000 0.435 202 A N -2.246 120.610 122.820 0.059 0.000 2.132 202 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 202 A C 2.113 179.670 177.584 -0.044 0.000 1.154 202 A CA 0.656 52.695 52.037 0.003 0.000 0.753 202 A CB -0.749 18.248 19.000 -0.005 0.000 0.826 202 A HN 0.531 nan 8.150 nan 0.000 0.469 203 H N 0.093 119.049 119.070 -0.190 0.000 2.546 203 H HA 0.014 4.570 4.556 -0.000 0.000 0.277 203 H C 1.392 176.624 175.328 -0.160 0.000 1.004 203 H CA 1.312 57.168 56.048 -0.320 0.000 1.231 203 H CB -0.053 29.291 29.762 -0.697 0.000 1.382 203 H HN 0.392 nan 8.280 nan 0.000 0.580 204 E N 0.281 120.377 120.200 -0.172 0.000 2.526 204 E HA -0.112 4.238 4.350 -0.000 0.000 0.206 204 E C 0.361 176.846 176.600 -0.191 0.000 1.139 204 E CA 0.724 57.028 56.400 -0.160 0.000 0.913 204 E CB -0.381 29.296 29.700 -0.038 0.000 0.868 204 E HN 0.534 nan 8.360 nan 0.000 0.564 205 D N -1.398 118.850 120.400 -0.253 0.000 2.433 205 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 205 D C 0.099 176.264 176.300 -0.223 0.000 1.114 205 D CA 0.117 54.011 54.000 -0.178 0.000 0.837 205 D CB 0.332 41.062 40.800 -0.116 0.000 0.984 205 D HN 0.146 nan 8.370 nan 0.000 0.505 206 N N -0.323 118.117 118.700 -0.433 0.000 2.143 206 N HA 0.004 4.744 4.740 -0.000 0.000 0.222 206 N C 1.297 176.549 175.510 -0.430 0.000 1.264 206 N CA -0.100 52.726 53.050 -0.374 0.000 0.897 206 N CB 0.734 39.060 38.487 -0.269 0.000 1.092 206 N HN 0.036 nan 8.380 nan 0.000 0.516 207 K N 1.436 121.533 120.400 -0.504 0.000 2.091 207 K HA -0.366 3.954 4.320 -0.000 0.000 0.225 207 K C 1.243 177.854 176.600 0.018 0.000 1.028 207 K CA 2.146 58.312 56.287 -0.202 0.000 0.965 207 K CB -0.716 31.725 32.500 -0.099 0.000 0.786 207 K HN 0.289 nan 8.250 nan 0.000 0.459 208 E N 2.305 122.505 120.200 0.001 0.000 2.515 208 E HA -0.111 4.239 4.350 -0.000 0.000 0.201 208 E C -0.195 176.453 176.600 0.080 0.000 1.071 208 E CA 1.009 57.435 56.400 0.043 0.000 0.880 208 E CB -0.048 29.663 29.700 0.018 0.000 0.828 208 E HN 0.501 nan 8.360 nan 0.000 0.540 209 K N 2.194 122.671 120.400 0.127 0.000 2.562 209 K HA 0.130 4.450 4.320 -0.000 0.000 0.206 209 K C -0.837 175.925 176.600 0.271 0.000 1.033 209 K CA -0.719 55.666 56.287 0.163 0.000 1.029 209 K CB 0.642 33.218 32.500 0.127 0.000 1.393 209 K HN -0.080 nan 8.250 nan 0.000 0.539 210 D N 2.404 122.928 120.400 0.205 0.000 2.795 210 D HA -0.181 4.459 4.640 -0.000 0.000 0.221 210 D C -0.416 175.975 176.300 0.153 0.000 1.108 210 D CA 0.837 54.932 54.000 0.158 0.000 0.832 210 D CB 0.313 41.143 40.800 0.051 0.000 1.183 210 D HN 0.253 nan 8.370 nan 0.000 0.503 211 F N 0.395 120.229 119.950 -0.192 0.000 2.679 211 F HA 0.684 5.211 4.527 -0.000 0.000 0.341 211 F C -0.702 174.977 175.800 -0.203 0.000 1.095 211 F CA -1.306 56.553 58.000 -0.235 0.000 1.004 211 F CB 1.110 39.846 39.000 -0.440 0.000 1.388 211 F HN 0.276 nan 8.300 nan 0.000 0.505 212 E N 1.354 121.500 120.200 -0.089 0.000 2.246 212 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 212 E C -2.057 174.557 176.600 0.023 0.000 0.880 212 E CA -0.996 55.312 56.400 -0.154 0.000 0.762 212 E CB 2.302 31.970 29.700 -0.053 0.000 1.180 212 E HN 0.805 nan 8.360 nan 0.000 0.416 213 L N 3.551 124.749 121.223 -0.042 0.000 2.334 213 L HA 0.450 4.790 4.340 -0.000 0.000 0.277 213 L C -0.793 176.113 176.870 0.060 0.000 1.075 213 L CA 0.077 54.966 54.840 0.081 0.000 0.804 213 L CB 1.316 43.439 42.059 0.107 0.000 1.174 213 L HN 0.604 nan 8.230 nan 0.000 0.438 214 E N 4.631 124.874 120.200 0.072 0.000 2.241 214 E HA 0.573 4.923 4.350 -0.000 0.000 0.263 214 E C -1.592 175.029 176.600 0.036 0.000 0.882 214 E CA -0.446 55.997 56.400 0.072 0.000 0.769 214 E CB 1.198 30.959 29.700 0.102 0.000 1.185 214 E HN 0.596 nan 8.360 nan 0.000 0.415 215 I N 2.547 123.114 120.570 -0.005 0.000 2.608 215 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 215 I C -0.345 175.665 176.117 -0.179 0.000 1.049 215 I CA -0.772 60.482 61.300 -0.077 0.000 1.063 215 I CB 2.091 40.020 38.000 -0.120 0.000 1.248 215 I HN 0.447 nan 8.210 nan 0.000 0.424 216 S N 3.791 119.376 115.700 -0.190 0.000 2.627 216 S HA 0.852 5.322 4.470 -0.000 0.000 0.283 216 S C -1.645 172.966 174.600 0.017 0.000 1.127 216 S CA -0.623 57.401 58.200 -0.294 0.000 0.863 216 S CB 2.601 65.426 63.200 -0.625 0.000 1.121 216 S HN 0.836 nan 8.310 nan 0.000 0.479 217 W N -0.557 120.538 121.300 -0.342 0.000 3.005 217 W HA 0.781 5.441 4.660 -0.000 0.000 0.343 217 W C -1.975 174.410 176.519 -0.224 0.000 1.243 217 W CA -2.126 55.082 57.345 -0.229 0.000 1.186 217 W CB 0.603 29.949 29.460 -0.191 0.000 1.453 217 W HN 1.108 nan 8.180 nan 0.000 0.575 218 C N 2.699 121.921 119.300 -0.130 0.000 2.607 218 C HA 0.782 5.242 4.460 -0.000 0.000 0.350 218 C C -1.099 173.721 174.990 -0.285 0.000 1.101 218 C CA 0.018 58.918 59.018 -0.197 0.000 1.282 218 C CB 0.587 28.388 27.740 0.102 0.000 1.825 218 C HN 0.820 nan 8.230 nan 0.000 0.460 219 S N 4.046 119.502 115.700 -0.406 0.000 2.543 219 S HA 0.409 4.879 4.470 -0.000 0.000 0.273 219 S C 0.072 174.516 174.600 -0.260 0.000 1.152 219 S CA -0.520 57.476 58.200 -0.341 0.000 0.910 219 S CB 1.378 64.293 63.200 -0.476 0.000 1.105 219 S HN 0.997 nan 8.310 nan 0.000 0.465 220 L N 4.782 125.908 121.223 -0.162 0.000 2.447 220 L HA 0.027 4.367 4.340 -0.000 0.000 0.225 220 L C 1.747 178.547 176.870 -0.117 0.000 1.148 220 L CA 2.484 57.257 54.840 -0.113 0.000 0.808 220 L CB -0.352 41.661 42.059 -0.077 0.000 0.928 220 L HN 0.801 nan 8.230 nan 0.000 0.448 221 S N -4.141 111.464 115.700 -0.158 0.000 2.741 221 S HA 0.168 4.638 4.470 -0.000 0.000 0.245 221 S C 1.636 176.141 174.600 -0.158 0.000 1.083 221 S CA -0.375 57.748 58.200 -0.128 0.000 0.873 221 S CB -0.106 63.037 63.200 -0.096 0.000 0.814 221 S HN 0.260 nan 8.310 nan 0.000 0.476 222 E N 1.910 121.938 120.200 -0.287 0.000 2.166 222 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 222 E C 2.165 178.544 176.600 -0.369 0.000 0.967 222 E CA 1.685 57.891 56.400 -0.324 0.000 0.840 222 E CB -0.096 29.281 29.700 -0.538 0.000 0.795 222 E HN 0.788 nan 8.360 nan 0.000 0.470 223 T N -2.222 112.030 114.554 -0.503 0.000 3.010 223 T HA 0.039 4.389 4.350 -0.000 0.000 0.252 223 T C 0.938 175.532 174.700 -0.176 0.000 1.047 223 T CA 0.789 62.669 62.100 -0.367 0.000 1.140 223 T CB 0.062 68.643 68.868 -0.477 0.000 0.885 223 T HN 0.226 nan 8.240 nan 0.000 0.464 224 N N -0.125 118.475 118.700 -0.167 0.000 2.995 224 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 224 N C 0.829 176.305 175.510 -0.058 0.000 1.129 224 N CA 0.321 53.317 53.050 -0.090 0.000 0.721 224 N CB -1.396 37.059 38.487 -0.053 0.000 1.079 224 N HN 0.904 nan 8.380 nan 0.000 0.553 225 G N -0.883 107.873 108.800 -0.073 0.000 2.284 225 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.230 225 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.230 225 G C 0.052 174.964 174.900 0.019 0.000 1.021 225 G CA 0.352 45.435 45.100 -0.028 0.000 0.619 225 G HN 0.277 nan 8.290 nan 0.000 0.510 226 L N 1.557 122.790 121.223 0.017 0.000 2.379 226 L HA 0.558 4.898 4.340 -0.000 0.000 0.269 226 L C 0.840 177.759 176.870 0.081 0.000 1.084 226 L CA -1.215 53.674 54.840 0.081 0.000 0.802 226 L CB 1.097 43.198 42.059 0.070 0.000 1.175 226 L HN 0.317 nan 8.230 nan 0.000 0.448 227 H N 3.229 122.334 119.070 0.058 0.000 2.562 227 H HA 0.416 4.972 4.556 -0.000 0.000 0.314 227 H C -1.271 174.124 175.328 0.112 0.000 1.079 227 H CA -0.291 55.798 56.048 0.069 0.000 1.349 227 H CB 0.915 30.744 29.762 0.111 0.000 1.432 227 H HN 0.560 nan 8.280 nan 0.000 0.479 228 K N 3.937 124.195 120.400 -0.238 0.000 2.395 228 K HA 0.290 4.610 4.320 -0.000 0.000 0.247 228 K C -1.047 175.550 176.600 -0.004 0.000 0.973 228 K CA -0.891 55.414 56.287 0.031 0.000 0.828 228 K CB 1.890 34.471 32.500 0.135 0.000 1.272 228 K HN 0.223 nan 8.250 nan 0.000 0.439 229 F N 1.206 121.203 119.950 0.079 0.000 2.410 229 F HA 0.145 4.672 4.527 -0.000 0.000 0.348 229 F C 0.285 176.122 175.800 0.061 0.000 1.106 229 F CA -0.594 57.451 58.000 0.075 0.000 1.163 229 F CB 1.169 40.218 39.000 0.081 0.000 1.129 229 F HN 0.066 nan 8.300 nan 0.000 0.516 230 V N 5.418 125.336 119.914 0.006 0.000 2.326 230 V HA 0.139 4.259 4.120 -0.000 0.000 0.249 230 V C 0.086 176.171 176.094 -0.015 0.000 1.114 230 V CA -0.394 61.825 62.300 -0.135 0.000 1.028 230 V CB -1.157 30.425 31.823 -0.402 0.000 1.170 230 V HN 0.710 nan 8.190 nan 0.000 0.494 231 K N 2.963 123.390 120.400 0.045 0.000 2.346 231 K HA 0.953 5.273 4.320 -0.000 0.000 0.238 231 K C 0.512 177.122 176.600 0.016 0.000 1.039 231 K CA -0.127 56.189 56.287 0.048 0.000 0.861 231 K CB 2.136 34.686 32.500 0.084 0.000 1.278 231 K HN 0.709 nan 8.250 nan 0.000 0.460 232 G N 0.875 109.684 108.800 0.014 0.000 2.498 232 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 232 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 232 G C 0.097 174.993 174.900 -0.008 0.000 1.170 232 G CA 0.374 45.478 45.100 0.007 0.000 0.944 232 G HN 0.741 nan 8.290 nan 0.000 0.567 233 D N -0.083 120.313 120.400 -0.007 0.000 2.077 233 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 233 D C 2.635 178.915 176.300 -0.033 0.000 0.986 233 D CA 1.522 55.515 54.000 -0.012 0.000 0.829 233 D CB -0.197 40.602 40.800 -0.002 0.000 0.983 233 D HN 0.291 nan 8.370 nan 0.000 0.453 234 L N 1.427 122.618 121.223 -0.054 0.000 2.263 234 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 234 L C 2.090 178.878 176.870 -0.135 0.000 1.111 234 L CA 1.087 55.861 54.840 -0.109 0.000 0.773 234 L CB -0.568 41.389 42.059 -0.169 0.000 0.906 234 L HN 0.011 nan 8.230 nan 0.000 0.439 235 L N -0.950 120.210 121.223 -0.105 0.000 2.056 235 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 235 L C 2.414 179.255 176.870 -0.049 0.000 1.078 235 L CA 1.893 56.679 54.840 -0.090 0.000 0.749 235 L CB -0.760 41.268 42.059 -0.052 0.000 0.901 235 L HN 0.412 nan 8.230 nan 0.000 0.433 236 Q N 0.258 120.040 119.800 -0.031 0.000 1.965 236 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 236 Q C 2.031 178.030 176.000 -0.001 0.000 0.981 236 Q CA 2.238 58.034 55.803 -0.012 0.000 0.834 236 Q CB -0.330 28.403 28.738 -0.008 0.000 0.900 236 Q HN 0.636 nan 8.270 nan 0.000 0.426 237 E N 0.049 120.252 120.200 0.005 0.000 2.082 237 E HA -0.344 4.006 4.350 -0.000 0.000 0.215 237 E C 1.883 178.530 176.600 0.078 0.000 1.048 237 E CA 1.503 57.934 56.400 0.050 0.000 0.869 237 E CB -0.521 29.198 29.700 0.033 0.000 0.773 237 E HN 0.507 nan 8.360 nan 0.000 0.466 238 A N 0.883 123.697 122.820 -0.009 0.000 1.948 238 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 238 A C 2.188 179.789 177.584 0.029 0.000 1.177 238 A CA 1.561 53.582 52.037 -0.026 0.000 0.636 238 A CB -0.731 18.199 19.000 -0.116 0.000 0.815 238 A HN 0.212 nan 8.150 nan 0.000 0.449 239 I N -0.346 120.235 120.570 0.018 0.000 2.133 239 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 239 I C 2.029 178.109 176.117 -0.062 0.000 1.074 239 I CA 1.643 62.948 61.300 0.008 0.000 1.342 239 I CB -0.610 37.408 38.000 0.031 0.000 1.053 239 I HN 0.296 nan 8.210 nan 0.000 0.404 240 D N 0.787 121.173 120.400 -0.024 0.000 2.117 240 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 240 D C 1.918 178.189 176.300 -0.049 0.000 0.987 240 D CA 1.378 55.346 54.000 -0.054 0.000 0.829 240 D CB -0.404 40.376 40.800 -0.033 0.000 0.961 240 D HN 0.211 nan 8.370 nan 0.000 0.460 241 F N 0.872 120.764 119.950 -0.098 0.000 2.605 241 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 241 F C 1.795 177.531 175.800 -0.108 0.000 1.146 241 F CA 0.423 58.372 58.000 -0.085 0.000 1.478 241 F CB 0.132 39.090 39.000 -0.070 0.000 1.107 241 F HN -0.091 nan 8.300 nan 0.000 0.600 242 A N -1.854 120.963 122.820 -0.004 0.000 2.048 242 A HA 0.088 4.408 4.320 -0.000 0.000 0.197 242 A C 1.963 179.362 177.584 -0.309 0.000 1.486 242 A CA -0.083 51.873 52.037 -0.135 0.000 1.029 242 A CB -0.125 18.756 19.000 -0.198 0.000 1.101 242 A HN 0.174 nan 8.150 nan 0.000 0.470 243 Q N 0.545 120.139 119.800 -0.342 0.000 2.224 243 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 243 Q C 1.904 177.802 176.000 -0.171 0.000 0.970 243 Q CA 1.623 57.241 55.803 -0.309 0.000 0.865 243 Q CB -0.089 28.524 28.738 -0.208 0.000 0.922 243 Q HN 0.761 nan 8.270 nan 0.000 0.445 244 K N 0.759 121.064 120.400 -0.158 0.000 2.007 244 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 244 K C 1.500 178.031 176.600 -0.115 0.000 1.047 244 K CA 1.238 57.441 56.287 -0.140 0.000 0.937 244 K CB 0.067 32.450 32.500 -0.196 0.000 0.718 244 K HN 0.125 nan 8.250 nan 0.000 0.438 245 E N 0.446 120.577 120.200 -0.115 0.000 2.409 245 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 245 E C 1.801 178.375 176.600 -0.043 0.000 1.024 245 E CA 0.392 56.752 56.400 -0.067 0.000 0.861 245 E CB -0.042 29.638 29.700 -0.032 0.000 0.788 245 E HN 0.283 nan 8.360 nan 0.000 0.521 246 I N 1.574 122.105 120.570 -0.064 0.000 2.493 246 I HA -0.151 4.019 4.170 -0.000 0.000 0.254 246 I C 0.747 176.865 176.117 0.002 0.000 1.160 246 I CA 0.553 61.840 61.300 -0.022 0.000 1.445 246 I CB -0.145 37.834 38.000 -0.036 0.000 1.086 246 I HN -0.023 nan 8.210 nan 0.000 0.433 247 N N 0.000 118.690 118.700 -0.017 0.000 1.763 247 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 247 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 247 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667