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 2hv2_1_F DATA FIRST_RESID 2 DATA SEQUENCE TTKRVKKXGK EEXKEXFDLV IYAFNQEPTA ERQERFEKLL SHTQSYGFLI DATA SEQUENCE DEQLTSQVXA TPFQVNFHGV RYPXAGIGYV ASYPEYRGEG GISAIXKEXL DATA SEQUENCE ADLAKQKVAL SYLAPFSYPF YRQYGYEQTF EQAEYTIKTE DWPRVKRVPG DATA SEQUENCE TIKRVSWADG KEVIKDVYLE NQRAHSGGVI RETWWLDYTL NRASKPNNQA DATA SEQUENCE IYYSSEGKAE GYVIYRIAAG TFEIVEWNYL TNTAFKALAG FIGSHSGSVQ DATA SEQUENCE SFHWINGFAG KDLNDLXPTP AASVKILPYX XARIVELQTF LEKYPFQSGE DATA SEQUENCE KETYSLEIED SYGPWNEGIW TITIDEQGKA TVTKGAXXXX XTAALKADIQ DATA SEQUENCE TWTQLFLGYR SAETLSFYER LQGDATIAQR LGQRLVKGXP ILEDYF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.124 62.100 0.040 0.000 1.349 2 T CB 0.000 68.908 68.868 0.066 0.000 0.612 3 T N 1.103 115.658 114.554 0.001 0.000 2.889 3 T HA 0.753 5.102 4.350 -0.001 0.000 0.291 3 T C -0.631 174.027 174.700 -0.071 0.000 0.995 3 T CA -0.716 61.368 62.100 -0.027 0.000 1.092 3 T CB 0.739 69.585 68.868 -0.037 0.000 0.954 3 T HN 0.574 nan 8.240 nan 0.000 0.506 4 K N 2.433 122.769 120.400 -0.105 0.000 2.535 4 K HA 0.577 4.896 4.320 -0.001 0.000 0.251 4 K C -0.827 175.573 176.600 -0.334 0.000 0.942 4 K CA -0.975 55.155 56.287 -0.262 0.000 0.798 4 K CB 2.558 35.029 32.500 -0.048 0.000 1.267 4 K HN 0.909 nan 8.250 nan 0.000 0.434 5 R N -0.124 120.004 120.500 -0.621 0.000 2.629 5 R HA 0.389 4.729 4.340 -0.001 0.000 0.266 5 R C -1.173 174.894 176.300 -0.388 0.000 1.051 5 R CA -1.013 54.882 56.100 -0.342 0.000 0.895 5 R CB 0.727 30.922 30.300 -0.174 0.000 1.246 5 R HN 0.161 nan 8.270 nan 0.000 0.459 6 V N 2.095 122.000 119.914 -0.015 0.000 2.614 6 V HA 0.272 4.392 4.120 -0.001 0.000 0.291 6 V C 0.106 176.244 176.094 0.074 0.000 1.049 6 V CA 0.018 62.412 62.300 0.156 0.000 1.038 6 V CB 1.121 33.113 31.823 0.281 0.000 0.980 6 V HN 0.731 nan 8.190 nan 0.000 0.481 7 K N 4.610 125.054 120.400 0.072 0.000 2.443 7 K HA 0.480 4.799 4.320 -0.001 0.000 0.252 7 K C -0.376 176.212 176.600 -0.020 0.000 0.933 7 K CA -0.801 55.494 56.287 0.013 0.000 0.792 7 K CB 1.750 34.237 32.500 -0.020 0.000 1.185 7 K HN 0.595 nan 8.250 nan 0.000 0.425 11 K N -0.072 120.285 120.400 -0.073 0.000 2.152 11 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 11 K C 2.150 178.734 176.600 -0.027 0.000 1.048 11 K CA 1.967 58.218 56.287 -0.059 0.000 0.933 11 K CB -0.007 32.451 32.500 -0.071 0.000 0.721 11 K HN 0.463 nan 8.250 nan 0.000 0.447 12 E N 0.593 120.779 120.200 -0.023 0.000 2.208 12 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 12 E C 0.329 176.937 176.600 0.014 0.000 0.988 12 E CA 0.784 57.179 56.400 -0.007 0.000 0.828 12 E CB 0.073 29.764 29.700 -0.014 0.000 0.763 12 E HN 0.230 nan 8.360 nan 0.000 0.478 19 D N 1.306 121.678 120.400 -0.046 0.000 2.178 19 D HA -0.067 4.573 4.640 -0.001 0.000 0.202 19 D C 2.146 178.467 176.300 0.034 0.000 0.974 19 D CA 1.579 55.568 54.000 -0.017 0.000 0.841 19 D CB -0.223 40.661 40.800 0.140 0.000 0.953 19 D HN 0.319 nan 8.370 nan 0.000 0.478 20 L N 0.278 121.488 121.223 -0.022 0.000 2.056 20 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 20 L C 2.071 178.852 176.870 -0.147 0.000 1.078 20 L CA 1.359 56.020 54.840 -0.298 0.000 0.749 20 L CB -0.577 41.249 42.059 -0.388 0.000 0.901 20 L HN -0.113 nan 8.230 nan 0.000 0.433 21 V N -0.263 119.596 119.914 -0.092 0.000 2.427 21 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 21 V C 2.544 178.688 176.094 0.083 0.000 1.051 21 V CA 1.274 63.639 62.300 0.108 0.000 1.048 21 V CB -0.427 31.334 31.823 -0.102 0.000 0.666 21 V HN 0.360 nan 8.190 nan 0.000 0.456 22 I N -0.869 119.568 120.570 -0.223 0.000 2.226 22 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 22 I C 2.252 178.348 176.117 -0.034 0.000 1.100 22 I CA 1.850 63.021 61.300 -0.214 0.000 1.374 22 I CB -1.114 36.618 38.000 -0.446 0.000 1.057 22 I HN 0.390 nan 8.210 nan 0.000 0.413 23 Y N 1.661 121.917 120.300 -0.075 0.000 2.109 23 Y HA -0.164 4.385 4.550 -0.001 0.000 0.285 23 Y C 2.650 178.499 175.900 -0.085 0.000 1.131 23 Y CA 2.119 60.208 58.100 -0.019 0.000 1.121 23 Y CB -0.199 38.333 38.460 0.120 0.000 0.987 23 Y HN 0.099 nan 8.280 nan 0.000 0.495 24 A N -0.639 122.215 122.820 0.057 0.000 1.933 24 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 24 A C 1.616 178.908 177.584 -0.487 0.000 1.175 24 A CA 1.713 53.596 52.037 -0.256 0.000 0.628 24 A CB -1.179 17.515 19.000 -0.510 0.000 0.814 24 A HN 0.556 nan 8.150 nan 0.000 0.444 25 F N -1.464 118.484 119.950 -0.003 0.000 2.653 25 F HA 0.244 4.770 4.527 -0.001 0.000 0.304 25 F C 0.752 176.530 175.800 -0.038 0.000 1.092 25 F CA -0.040 57.960 58.000 0.001 0.000 1.279 25 F CB -0.170 38.870 39.000 0.068 0.000 1.044 25 F HN 0.257 nan 8.300 nan 0.000 0.564 26 N N 2.374 121.069 118.700 -0.007 0.000 2.688 26 N HA -0.225 4.514 4.740 -0.001 0.000 0.258 26 N C -0.726 174.783 175.510 -0.003 0.000 1.016 26 N CA 0.545 53.554 53.050 -0.067 0.000 0.747 26 N CB -0.617 37.817 38.487 -0.089 0.000 0.895 26 N HN 0.579 nan 8.380 nan 0.000 0.543 27 Q N -0.491 119.314 119.800 0.008 0.000 2.351 27 Q HA 0.388 4.727 4.340 -0.001 0.000 0.273 27 Q C -0.281 175.711 176.000 -0.012 0.000 1.077 27 Q CA -1.107 54.708 55.803 0.019 0.000 0.843 27 Q CB 1.399 30.173 28.738 0.061 0.000 1.367 27 Q HN 0.533 nan 8.270 nan 0.000 0.449 28 E N 1.538 121.743 120.200 0.008 0.000 2.289 28 E HA 0.218 4.568 4.350 -0.001 0.000 0.278 28 E C -2.052 174.571 176.600 0.038 0.000 1.032 28 E CA -2.100 54.307 56.400 0.011 0.000 0.854 28 E CB 0.572 30.284 29.700 0.019 0.000 1.046 28 E HN 0.308 nan 8.360 nan 0.000 0.409 29 P HA 0.008 nan 4.420 nan 0.000 0.230 29 P C -0.103 177.320 177.300 0.206 0.000 1.791 29 P CA -0.187 62.999 63.100 0.142 0.000 1.020 29 P CB -0.292 31.468 31.700 0.100 0.000 1.977 30 T N -1.822 112.832 114.554 0.167 0.000 2.813 30 T HA 0.350 4.699 4.350 -0.001 0.000 0.297 30 T C 1.615 176.388 174.700 0.122 0.000 1.036 30 T CA -0.034 62.137 62.100 0.118 0.000 1.044 30 T CB 0.942 69.858 68.868 0.080 0.000 0.993 30 T HN 0.114 nan 8.240 nan 0.000 0.535 31 A N 0.250 123.113 122.820 0.071 0.000 1.902 31 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 31 A C 2.324 179.927 177.584 0.032 0.000 1.181 31 A CA 1.938 53.997 52.037 0.037 0.000 0.623 31 A CB -1.177 17.838 19.000 0.026 0.000 0.818 31 A HN 1.061 nan 8.150 nan 0.000 0.443 32 E N -0.381 119.844 120.200 0.041 0.000 2.051 32 E HA -0.255 4.095 4.350 -0.001 0.000 0.192 32 E C 2.271 178.911 176.600 0.066 0.000 0.991 32 E CA 1.359 57.782 56.400 0.038 0.000 0.799 32 E CB -0.172 29.542 29.700 0.023 0.000 0.748 32 E HN 0.584 nan 8.360 nan 0.000 0.449 33 R N 0.318 120.885 120.500 0.112 0.000 2.081 33 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 33 R C 2.554 178.976 176.300 0.203 0.000 1.131 33 R CA 1.929 58.149 56.100 0.199 0.000 0.960 33 R CB -0.151 30.308 30.300 0.264 0.000 0.856 33 R HN 0.281 nan 8.270 nan 0.000 0.436 34 Q N 0.205 120.016 119.800 0.018 0.000 2.119 34 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 34 Q C 1.552 177.456 176.000 -0.160 0.000 0.972 34 Q CA 1.657 57.188 55.803 -0.453 0.000 0.847 34 Q CB 0.150 28.542 28.738 -0.576 0.000 0.903 34 Q HN 0.432 nan 8.270 nan 0.000 0.433 35 E N -0.163 120.017 120.200 -0.033 0.000 2.110 35 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 35 E C 2.100 178.759 176.600 0.098 0.000 0.988 35 E CA 0.905 57.316 56.400 0.018 0.000 0.804 35 E CB 0.128 29.845 29.700 0.028 0.000 0.745 35 E HN 0.275 nan 8.360 nan 0.000 0.458 36 R N -0.454 120.141 120.500 0.159 0.000 2.115 36 R HA -0.083 4.256 4.340 -0.001 0.000 0.226 36 R C 2.163 178.709 176.300 0.409 0.000 1.100 36 R CA 0.871 57.146 56.100 0.292 0.000 0.980 36 R CB -0.239 30.178 30.300 0.195 0.000 0.875 36 R HN 0.177 nan 8.270 nan 0.000 0.445 37 F N 2.323 122.373 119.950 0.166 0.000 2.113 37 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 37 F C 1.972 177.789 175.800 0.028 0.000 1.103 37 F CA 1.431 59.499 58.000 0.113 0.000 1.248 37 F CB -0.034 39.023 39.000 0.095 0.000 0.999 37 F HN -0.068 nan 8.300 nan 0.000 0.475 38 E N 0.028 120.229 120.200 0.003 0.000 2.097 38 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 38 E C 2.204 178.745 176.600 -0.099 0.000 1.000 38 E CA 1.222 57.565 56.400 -0.095 0.000 0.804 38 E CB -0.166 29.505 29.700 -0.048 0.000 0.740 38 E HN 0.173 nan 8.360 nan 0.000 0.454 39 K N 0.783 121.196 120.400 0.021 0.000 2.026 39 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 39 K C 2.212 178.821 176.600 0.016 0.000 1.048 39 K CA 0.739 57.071 56.287 0.074 0.000 0.929 39 K CB -0.471 32.183 32.500 0.257 0.000 0.713 39 K HN 0.105 nan 8.250 nan 0.000 0.439 40 L N 1.465 122.682 121.223 -0.009 0.000 2.056 40 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 40 L C 2.203 178.945 176.870 -0.215 0.000 1.078 40 L CA 1.324 56.106 54.840 -0.095 0.000 0.749 40 L CB -0.613 41.406 42.059 -0.066 0.000 0.901 40 L HN 0.149 nan 8.230 nan 0.000 0.433 41 L N -0.384 120.609 121.223 -0.383 0.000 2.043 41 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 41 L C 2.483 179.175 176.870 -0.297 0.000 1.075 41 L CA 2.261 56.861 54.840 -0.400 0.000 0.752 41 L CB -0.707 41.043 42.059 -0.515 0.000 0.891 41 L HN 0.691 nan 8.230 nan 0.000 0.432 42 S N -2.529 112.984 115.700 -0.311 0.000 2.555 42 S HA -0.110 4.360 4.470 -0.001 0.000 0.230 42 S C 1.365 175.609 174.600 -0.594 0.000 0.978 42 S CA 0.288 58.245 58.200 -0.404 0.000 0.934 42 S CB -0.429 62.517 63.200 -0.422 0.000 0.766 42 S HN 0.577 nan 8.310 nan 0.000 0.533 43 H N 0.229 119.029 119.070 -0.450 0.000 2.784 43 H HA 0.321 4.876 4.556 -0.001 0.000 0.273 43 H C -0.314 174.802 175.328 -0.353 0.000 1.112 43 H CA 0.055 55.791 56.048 -0.520 0.000 1.162 43 H CB 0.763 29.939 29.762 -0.978 0.000 1.586 43 H HN 0.350 nan 8.280 nan 0.000 0.548 44 T N 0.993 115.434 114.554 -0.188 0.000 2.912 44 T HA 0.289 4.638 4.350 -0.001 0.000 0.288 44 T C 0.170 174.795 174.700 -0.125 0.000 1.030 44 T CA -0.702 61.311 62.100 -0.145 0.000 1.020 44 T CB 2.765 71.567 68.868 -0.109 0.000 1.056 44 T HN 0.122 nan 8.240 nan 0.000 0.480 45 Q N 1.420 121.177 119.800 -0.072 0.000 2.296 45 Q HA 0.539 4.878 4.340 -0.001 0.000 0.257 45 Q C -0.696 175.319 176.000 0.025 0.000 0.942 45 Q CA -0.413 55.360 55.803 -0.050 0.000 0.939 45 Q CB 1.068 29.825 28.738 0.033 0.000 1.198 45 Q HN 0.549 nan 8.270 nan 0.000 0.429 46 S N 2.191 117.847 115.700 -0.074 0.000 2.482 46 S HA 0.579 5.048 4.470 -0.001 0.000 0.303 46 S C -1.278 173.279 174.600 -0.072 0.000 1.091 46 S CA -0.650 57.576 58.200 0.043 0.000 1.057 46 S CB 0.709 63.919 63.200 0.017 0.000 1.031 46 S HN 0.351 nan 8.310 nan 0.000 0.485 47 Y N 0.409 120.746 120.300 0.063 0.000 2.468 47 Y HA 0.753 5.302 4.550 -0.001 0.000 0.342 47 Y C 0.689 176.648 175.900 0.099 0.000 1.021 47 Y CA -0.746 57.398 58.100 0.074 0.000 1.079 47 Y CB 2.010 40.518 38.460 0.080 0.000 1.226 47 Y HN 0.849 nan 8.280 nan 0.000 0.460 48 G N 0.960 109.897 108.800 0.228 0.000 2.574 48 G HA2 0.564 4.523 3.960 -0.001 0.000 0.299 48 G HA3 0.564 4.523 3.960 -0.001 0.000 0.299 48 G C -2.388 172.656 174.900 0.240 0.000 1.298 48 G CA -0.654 44.564 45.100 0.196 0.000 0.952 48 G HN 0.358 nan 8.290 nan 0.000 0.477 49 F N 1.469 121.448 119.950 0.049 0.000 2.449 49 F HA 0.621 5.147 4.527 -0.001 0.000 0.342 49 F C -0.232 175.552 175.800 -0.028 0.000 1.127 49 F CA -1.100 56.912 58.000 0.020 0.000 0.975 49 F CB 1.318 40.328 39.000 0.016 0.000 1.146 49 F HN 0.189 nan 8.300 nan 0.000 0.444 50 L N 7.085 128.078 121.223 -0.383 0.000 2.322 50 L HA 0.574 4.913 4.340 -0.001 0.000 0.279 50 L C -0.692 175.935 176.870 -0.404 0.000 1.036 50 L CA -0.889 53.780 54.840 -0.285 0.000 0.807 50 L CB 1.877 43.822 42.059 -0.190 0.000 1.226 50 L HN 0.502 nan 8.230 nan 0.000 0.433 51 I N 2.399 122.810 120.570 -0.265 0.000 2.468 51 I HA 0.217 4.386 4.170 -0.001 0.000 0.285 51 I C -0.561 175.508 176.117 -0.080 0.000 1.039 51 I CA -0.429 60.764 61.300 -0.177 0.000 1.074 51 I CB 1.701 39.608 38.000 -0.155 0.000 1.228 51 I HN 0.646 nan 8.210 nan 0.000 0.436 52 D N 5.518 125.890 120.400 -0.046 0.000 2.708 52 D HA -0.182 4.457 4.640 -0.001 0.000 0.236 52 D C 0.224 176.509 176.300 -0.026 0.000 1.146 52 D CA 0.919 54.910 54.000 -0.015 0.000 0.662 52 D CB -0.479 40.337 40.800 0.028 0.000 1.059 52 D HN 0.722 nan 8.370 nan 0.000 0.428 53 E N -2.151 118.015 120.200 -0.057 0.000 2.971 53 E HA -0.227 4.122 4.350 -0.001 0.000 0.278 53 E C -0.068 176.512 176.600 -0.034 0.000 1.009 53 E CA 1.012 57.382 56.400 -0.050 0.000 0.862 53 E CB -1.022 28.659 29.700 -0.031 0.000 1.436 53 E HN 0.600 nan 8.360 nan 0.000 0.434 54 Q N 0.341 120.118 119.800 -0.039 0.000 2.307 54 Q HA 0.425 4.764 4.340 -0.001 0.000 0.262 54 Q C 0.368 176.348 176.000 -0.033 0.000 0.961 54 Q CA -1.057 54.739 55.803 -0.012 0.000 0.882 54 Q CB 1.592 30.345 28.738 0.025 0.000 1.264 54 Q HN 0.133 nan 8.270 nan 0.000 0.446 55 L N 3.198 124.440 121.223 0.032 0.000 2.559 55 L HA -0.036 4.303 4.340 -0.001 0.000 0.274 55 L C 0.872 177.809 176.870 0.112 0.000 1.205 55 L CA 1.289 56.168 54.840 0.066 0.000 0.907 55 L CB 0.256 42.384 42.059 0.114 0.000 1.153 55 L HN 0.881 nan 8.230 nan 0.000 0.490 56 T N -0.664 113.907 114.554 0.028 0.000 2.989 56 T HA 0.357 4.706 4.350 -0.001 0.000 0.250 56 T C 0.718 175.458 174.700 0.067 0.000 0.981 56 T CA 0.319 62.419 62.100 0.000 0.000 0.980 56 T CB 0.115 68.674 68.868 -0.515 0.000 1.133 56 T HN 0.493 nan 8.240 nan 0.000 0.489 57 S N 0.208 115.964 115.700 0.094 0.000 2.651 57 S HA 0.738 5.208 4.470 -0.001 0.000 0.279 57 S C -1.967 172.711 174.600 0.130 0.000 1.148 57 S CA -0.801 57.452 58.200 0.088 0.000 0.837 57 S CB 2.558 65.814 63.200 0.094 0.000 1.138 57 S HN 0.536 nan 8.310 nan 0.000 0.478 58 Q N 1.176 121.059 119.800 0.139 0.000 2.503 58 Q HA 0.605 4.945 4.340 -0.001 0.000 0.268 58 Q C -2.242 173.889 176.000 0.218 0.000 0.982 58 Q CA -0.376 55.537 55.803 0.183 0.000 0.907 58 Q CB 1.522 30.360 28.738 0.166 0.000 1.467 58 Q HN 0.532 nan 8.270 nan 0.000 0.394 62 T N 4.855 119.257 114.554 -0.254 0.000 2.767 62 T HA 0.622 4.971 4.350 -0.001 0.000 0.288 62 T C -2.742 171.525 174.700 -0.722 0.000 0.963 62 T CA -1.095 60.700 62.100 -0.508 0.000 1.019 62 T CB 1.157 69.607 68.868 -0.697 0.000 0.923 62 T HN 0.425 nan 8.240 nan 0.000 0.468 63 P HA 0.378 nan 4.420 nan 0.000 0.276 63 P C -0.998 175.948 177.300 -0.590 0.000 1.264 63 P CA -0.130 62.716 63.100 -0.424 0.000 0.769 63 P CB 0.007 31.573 31.700 -0.224 0.000 0.840 64 F N 1.247 121.069 119.950 -0.214 0.000 2.618 64 F HA 0.583 5.109 4.527 -0.001 0.000 0.332 64 F C 0.720 176.451 175.800 -0.116 0.000 1.061 64 F CA -0.955 56.913 58.000 -0.220 0.000 0.974 64 F CB 1.911 40.697 39.000 -0.356 0.000 1.310 64 F HN 0.100 nan 8.300 nan 0.000 0.491 65 Q N 0.747 120.650 119.800 0.171 0.000 2.377 65 Q HA 0.732 5.072 4.340 -0.001 0.000 0.271 65 Q C -1.747 174.341 176.000 0.146 0.000 1.077 65 Q CA -0.634 55.246 55.803 0.129 0.000 0.820 65 Q CB 2.381 31.185 28.738 0.110 0.000 1.347 65 Q HN 0.488 nan 8.270 nan 0.000 0.444 66 V N 3.183 123.201 119.914 0.172 0.000 2.735 66 V HA 0.472 4.592 4.120 -0.001 0.000 0.310 66 V C -1.062 175.185 176.094 0.254 0.000 1.061 66 V CA -0.900 61.537 62.300 0.228 0.000 0.913 66 V CB 2.292 34.267 31.823 0.253 0.000 1.005 66 V HN 0.816 nan 8.190 nan 0.000 0.428 67 N N 3.590 122.441 118.700 0.252 0.000 2.589 67 N HA 0.229 4.969 4.740 -0.001 0.000 0.232 67 N C -1.268 174.384 175.510 0.237 0.000 1.015 67 N CA -0.273 52.888 53.050 0.186 0.000 0.931 67 N CB 0.531 39.107 38.487 0.148 0.000 1.150 67 N HN 0.507 nan 8.380 nan 0.000 0.512 68 F N 5.250 125.281 119.950 0.134 0.000 2.309 68 F HA 0.299 4.826 4.527 -0.001 0.000 0.366 68 F C 0.415 176.292 175.800 0.128 0.000 1.104 68 F CA -0.313 57.809 58.000 0.203 0.000 1.179 68 F CB -0.328 38.942 39.000 0.451 0.000 1.437 68 F HN 0.531 nan 8.300 nan 0.000 0.528 69 H N 3.527 122.392 119.070 -0.342 0.000 2.713 69 H HA -0.201 4.354 4.556 -0.001 0.000 0.311 69 H C 1.436 176.623 175.328 -0.234 0.000 1.175 69 H CA 0.984 56.822 56.048 -0.350 0.000 1.143 69 H CB -1.281 28.134 29.762 -0.578 0.000 1.434 69 H HN 1.069 nan 8.280 nan 0.000 0.418 70 G N -1.601 107.117 108.800 -0.136 0.000 2.234 70 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.235 70 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.235 70 G C 0.232 175.054 174.900 -0.128 0.000 0.997 70 G CA 0.075 45.086 45.100 -0.150 0.000 0.623 70 G HN 0.433 nan 8.290 nan 0.000 0.514 71 V N 2.543 122.385 119.914 -0.120 0.000 2.439 71 V HA 0.494 4.613 4.120 -0.001 0.000 0.282 71 V C 0.852 176.811 176.094 -0.225 0.000 1.039 71 V CA -0.767 61.391 62.300 -0.237 0.000 0.913 71 V CB 1.484 33.058 31.823 -0.416 0.000 0.983 71 V HN 0.335 nan 8.190 nan 0.000 0.460 72 R N 4.060 124.437 120.500 -0.206 0.000 2.267 72 R HA 0.367 4.706 4.340 -0.001 0.000 0.319 72 R C -1.318 174.887 176.300 -0.158 0.000 1.067 72 R CA -0.058 55.984 56.100 -0.097 0.000 0.936 72 R CB 0.544 30.819 30.300 -0.041 0.000 1.006 72 R HN 0.626 nan 8.270 nan 0.000 0.452 73 Y N 4.178 124.523 120.300 0.076 0.000 2.364 73 Y HA 0.280 4.830 4.550 -0.001 0.000 0.340 73 Y C -1.619 174.304 175.900 0.038 0.000 0.975 73 Y CA -2.444 55.690 58.100 0.058 0.000 1.089 73 Y CB 1.837 40.351 38.460 0.089 0.000 1.192 73 Y HN 0.486 nan 8.280 nan 0.000 0.454 77 G N 2.706 111.397 108.800 -0.182 0.000 2.350 77 G HA2 0.528 4.487 3.960 -0.001 0.000 0.306 77 G HA3 0.528 4.487 3.960 -0.001 0.000 0.306 77 G C -0.060 174.784 174.900 -0.093 0.000 1.094 77 G CA -0.297 44.600 45.100 -0.339 0.000 0.953 77 G HN 0.582 nan 8.290 nan 0.000 0.420 78 I N 2.020 122.657 120.570 0.111 0.000 2.428 78 I HA 0.644 4.814 4.170 -0.001 0.000 0.289 78 I C 0.878 177.080 176.117 0.142 0.000 1.019 78 I CA -0.298 61.056 61.300 0.090 0.000 1.351 78 I CB 0.761 38.773 38.000 0.019 0.000 1.412 78 I HN 0.550 nan 8.210 nan 0.000 0.513 79 G N 3.612 112.507 108.800 0.157 0.000 2.606 79 G HA2 0.423 4.382 3.960 -0.001 0.000 0.300 79 G HA3 0.423 4.382 3.960 -0.001 0.000 0.300 79 G C -1.171 173.876 174.900 0.246 0.000 1.360 79 G CA -0.637 44.541 45.100 0.130 0.000 0.783 79 G HN 0.397 nan 8.290 nan 0.000 0.484 80 Y N -1.778 118.609 120.300 0.146 0.000 3.007 80 Y HA -0.201 4.349 4.550 -0.001 0.000 0.212 80 Y C 1.125 177.245 175.900 0.368 0.000 1.180 80 Y CA 0.426 58.669 58.100 0.239 0.000 1.076 80 Y CB -1.686 36.926 38.460 0.254 0.000 1.254 80 Y HN 0.294 nan 8.280 nan 0.000 0.534 81 V N 0.633 120.825 119.914 0.464 0.000 2.397 81 V HA 0.519 4.638 4.120 -0.001 0.000 0.262 81 V C 0.654 176.933 176.094 0.309 0.000 1.047 81 V CA 0.283 62.811 62.300 0.379 0.000 1.003 81 V CB 0.555 32.634 31.823 0.428 0.000 1.037 81 V HN 0.473 nan 8.190 nan 0.000 0.480 82 A N 4.423 127.358 122.820 0.191 0.000 2.449 82 A HA 0.888 5.208 4.320 -0.001 0.000 0.302 82 A C -0.424 177.119 177.584 -0.068 0.000 1.048 82 A CA -0.516 51.518 52.037 -0.005 0.000 0.708 82 A CB 2.065 21.113 19.000 0.080 0.000 1.274 82 A HN 0.621 nan 8.150 nan 0.000 0.410 83 S N 0.229 115.841 115.700 -0.146 0.000 2.541 83 S HA 0.615 5.084 4.470 -0.001 0.000 0.280 83 S C -1.330 173.218 174.600 -0.086 0.000 1.112 83 S CA -0.344 57.807 58.200 -0.082 0.000 0.925 83 S CB 0.766 63.948 63.200 -0.030 0.000 1.067 83 S HN 0.490 nan 8.310 nan 0.000 0.479 84 Y N 3.386 123.714 120.300 0.047 0.000 2.397 84 Y HA 0.232 4.781 4.550 -0.001 0.000 0.335 84 Y C -1.102 174.812 175.900 0.023 0.000 1.213 84 Y CA -1.456 56.634 58.100 -0.016 0.000 1.391 84 Y CB 0.373 38.856 38.460 0.038 0.000 1.293 84 Y HN 0.464 nan 8.280 nan 0.000 0.557 85 P HA -0.061 nan 4.420 nan 0.000 0.233 85 P C 0.167 177.445 177.300 -0.037 0.000 1.167 85 P CA 0.984 64.116 63.100 0.052 0.000 0.770 85 P CB 0.412 32.157 31.700 0.075 0.000 0.837 86 E N -0.923 119.177 120.200 -0.167 0.000 2.347 86 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 86 E C -0.031 176.273 176.600 -0.494 0.000 1.008 86 E CA 0.845 56.981 56.400 -0.440 0.000 0.852 86 E CB -0.509 28.680 29.700 -0.850 0.000 0.783 86 E HN 0.451 nan 8.360 nan 0.000 0.505 87 Y N -0.244 120.080 120.300 0.041 0.000 2.429 87 Y HA 0.615 5.164 4.550 -0.001 0.000 0.342 87 Y C -0.177 175.748 175.900 0.042 0.000 1.004 87 Y CA -1.185 56.949 58.100 0.058 0.000 1.075 87 Y CB 1.729 40.248 38.460 0.098 0.000 1.214 87 Y HN -0.321 nan 8.280 nan 0.000 0.455 88 R N 0.191 120.797 120.500 0.178 0.000 2.560 88 R HA 0.454 4.793 4.340 -0.001 0.000 0.267 88 R C -0.027 176.334 176.300 0.101 0.000 1.150 88 R CA -0.555 55.607 56.100 0.103 0.000 0.997 88 R CB 1.754 32.089 30.300 0.058 0.000 1.250 88 R HN 0.934 nan 8.270 nan 0.000 0.433 89 G N 1.825 110.678 108.800 0.089 0.000 2.321 89 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.287 89 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.287 89 G C 0.417 175.370 174.900 0.088 0.000 1.018 89 G CA 0.494 45.643 45.100 0.083 0.000 0.855 89 G HN 0.687 nan 8.290 nan 0.000 0.507 90 E N -0.415 119.845 120.200 0.100 0.000 2.489 90 E HA 0.245 4.595 4.350 -0.001 0.000 0.193 90 E C 1.927 178.540 176.600 0.023 0.000 1.057 90 E CA 0.761 57.236 56.400 0.125 0.000 0.866 90 E CB -0.004 29.831 29.700 0.224 0.000 0.916 90 E HN 1.537 nan 8.360 nan 0.000 0.500 91 G N 0.933 109.700 108.800 -0.056 0.000 2.132 91 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.234 91 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.234 91 G C 1.030 175.690 174.900 -0.401 0.000 0.989 91 G CA 0.341 45.371 45.100 -0.117 0.000 0.676 91 G HN 0.464 nan 8.290 nan 0.000 0.522 92 G N 0.458 108.896 108.800 -0.604 0.000 2.453 92 G HA2 0.007 3.966 3.960 -0.001 0.000 0.215 92 G HA3 0.007 3.966 3.960 -0.001 0.000 0.215 92 G C 1.706 176.303 174.900 -0.506 0.000 1.201 92 G CA 1.367 45.782 45.100 -1.141 0.000 0.784 92 G HN 0.621 nan 8.290 nan 0.000 0.545 93 I N 1.057 121.535 120.570 -0.154 0.000 2.439 93 I HA -0.100 4.070 4.170 -0.001 0.000 0.251 93 I C 2.943 178.978 176.117 -0.137 0.000 1.139 93 I CA 0.818 62.096 61.300 -0.036 0.000 1.438 93 I CB 0.042 38.149 38.000 0.179 0.000 1.085 93 I HN 0.068 nan 8.210 nan 0.000 0.427 94 S N 0.680 116.345 115.700 -0.058 0.000 2.368 94 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 94 S C 2.271 176.891 174.600 0.034 0.000 1.030 94 S CA 1.331 59.543 58.200 0.020 0.000 0.999 94 S CB -0.392 62.935 63.200 0.211 0.000 0.844 94 S HN 0.546 nan 8.310 nan 0.000 0.459 95 A N 1.236 124.032 122.820 -0.041 0.000 1.898 95 A HA 0.106 4.425 4.320 -0.001 0.000 0.216 95 A C 1.206 178.837 177.584 0.079 0.000 1.181 95 A CA 0.640 52.709 52.037 0.053 0.000 0.620 95 A CB -0.569 18.488 19.000 0.095 0.000 0.819 95 A HN 0.415 nan 8.150 nan 0.000 0.442 102 A N 0.429 123.339 122.820 0.149 0.000 1.877 102 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 102 A C 1.619 179.075 177.584 -0.213 0.000 1.186 102 A CA 2.409 54.364 52.037 -0.137 0.000 0.620 102 A CB -0.491 18.565 19.000 0.094 0.000 0.822 102 A HN 0.439 nan 8.150 nan 0.000 0.443 103 D N -0.019 120.345 120.400 -0.059 0.000 2.123 103 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 103 D C 1.885 178.139 176.300 -0.077 0.000 0.992 103 D CA 1.070 55.054 54.000 -0.026 0.000 0.833 103 D CB -0.324 40.546 40.800 0.116 0.000 0.954 103 D HN 0.457 nan 8.370 nan 0.000 0.455 104 L N 0.232 121.407 121.223 -0.080 0.000 2.093 104 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 104 L C 2.425 179.196 176.870 -0.165 0.000 1.085 104 L CA 1.026 55.817 54.840 -0.081 0.000 0.755 104 L CB -0.339 41.700 42.059 -0.034 0.000 0.904 104 L HN -0.012 nan 8.230 nan 0.000 0.435 105 A N -0.202 122.413 122.820 -0.342 0.000 1.930 105 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 105 A C 2.329 179.678 177.584 -0.392 0.000 1.175 105 A CA 1.288 53.009 52.037 -0.525 0.000 0.627 105 A CB -0.268 17.902 19.000 -1.384 0.000 0.815 105 A HN 0.257 nan 8.150 nan 0.000 0.443 106 K N -0.433 119.771 120.400 -0.327 0.000 2.097 106 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 106 K C 1.906 178.432 176.600 -0.123 0.000 1.049 106 K CA 1.639 57.810 56.287 -0.194 0.000 0.933 106 K CB -0.170 32.246 32.500 -0.139 0.000 0.717 106 K HN 0.599 nan 8.250 nan 0.000 0.442 107 Q N 0.482 120.219 119.800 -0.105 0.000 2.482 107 Q HA -0.012 4.327 4.340 -0.001 0.000 0.209 107 Q C -0.425 175.539 176.000 -0.060 0.000 0.961 107 Q CA 0.232 55.994 55.803 -0.068 0.000 0.945 107 Q CB 0.352 29.058 28.738 -0.052 0.000 1.012 107 Q HN 0.040 nan 8.270 nan 0.000 0.515 108 K N -0.879 119.474 120.400 -0.080 0.000 3.117 108 K HA -0.143 4.176 4.320 -0.001 0.000 0.269 108 K C -0.848 175.743 176.600 -0.016 0.000 1.098 108 K CA 0.292 56.551 56.287 -0.047 0.000 0.785 108 K CB -2.691 29.798 32.500 -0.019 0.000 1.242 108 K HN 0.094 nan 8.250 nan 0.000 0.491 109 V N 0.512 120.407 119.914 -0.032 0.000 2.637 109 V HA 0.184 4.303 4.120 -0.001 0.000 0.296 109 V C 1.859 177.953 176.094 0.000 0.000 1.046 109 V CA 0.875 63.168 62.300 -0.012 0.000 1.066 109 V CB 1.493 33.297 31.823 -0.031 0.000 0.968 109 V HN 0.497 nan 8.190 nan 0.000 0.483 110 A N 5.349 128.181 122.820 0.021 0.000 2.014 110 A HA 0.481 4.800 4.320 -0.001 0.000 0.210 110 A C 0.509 178.023 177.584 -0.116 0.000 1.188 110 A CA 0.533 52.570 52.037 -0.000 0.000 0.731 110 A CB 0.137 19.162 19.000 0.041 0.000 0.858 110 A HN 0.618 nan 8.150 nan 0.000 0.464 111 L N -1.355 119.799 121.223 -0.116 0.000 2.424 111 L HA 0.567 4.907 4.340 -0.001 0.000 0.258 111 L C -0.624 176.174 176.870 -0.119 0.000 0.995 111 L CA -0.540 54.208 54.840 -0.152 0.000 0.821 111 L CB 2.361 44.319 42.059 -0.169 0.000 1.383 111 L HN 0.025 nan 8.230 nan 0.000 0.410 112 S N 0.210 115.891 115.700 -0.032 0.000 2.521 112 S HA 0.769 5.238 4.470 -0.001 0.000 0.295 112 S C -1.581 173.253 174.600 0.391 0.000 1.098 112 S CA -0.383 57.879 58.200 0.102 0.000 0.999 112 S CB 0.874 64.202 63.200 0.212 0.000 1.034 112 S HN 0.320 nan 8.310 nan 0.000 0.483 113 Y N 3.312 123.784 120.300 0.287 0.000 2.468 113 Y HA 0.763 5.312 4.550 -0.001 0.000 0.342 113 Y C -0.167 175.880 175.900 0.244 0.000 1.021 113 Y CA -1.652 56.631 58.100 0.304 0.000 1.079 113 Y CB 1.485 40.144 38.460 0.331 0.000 1.226 113 Y HN 0.672 nan 8.280 nan 0.000 0.460 114 L N -0.388 120.921 121.223 0.143 0.000 2.469 114 L HA 1.003 5.342 4.340 -0.001 0.000 0.256 114 L C -0.801 175.855 176.870 -0.356 0.000 1.006 114 L CA -1.734 53.023 54.840 -0.140 0.000 0.832 114 L CB 1.598 43.393 42.059 -0.440 0.000 1.421 114 L HN 0.539 nan 8.230 nan 0.000 0.410 115 A N 1.877 124.468 122.820 -0.381 0.000 2.391 115 A HA 0.771 5.091 4.320 -0.001 0.000 0.316 115 A C -2.233 175.186 177.584 -0.276 0.000 1.381 115 A CA -1.160 50.691 52.037 -0.311 0.000 0.998 115 A CB -0.778 18.132 19.000 -0.150 0.000 1.147 115 A HN 0.638 nan 8.150 nan 0.000 0.545 116 P HA 0.212 nan 4.420 nan 0.000 0.279 116 P C 0.312 177.576 177.300 -0.060 0.000 1.239 116 P CA -0.389 62.464 63.100 -0.411 0.000 0.789 116 P CB 0.640 31.905 31.700 -0.725 0.000 0.933 117 F N 0.231 120.270 119.950 0.149 0.000 2.335 117 F HA 0.190 4.717 4.527 -0.001 0.000 0.296 117 F C 0.761 176.635 175.800 0.122 0.000 1.091 117 F CA -0.009 58.064 58.000 0.122 0.000 1.399 117 F CB -0.318 38.737 39.000 0.093 0.000 1.067 117 F HN 0.258 nan 8.300 nan 0.000 0.520 118 S N -1.150 114.140 115.700 -0.683 0.000 2.614 118 S HA 0.348 4.818 4.470 -0.001 0.000 0.288 118 S C -0.111 174.384 174.600 -0.175 0.000 1.137 118 S CA -0.713 57.266 58.200 -0.368 0.000 0.992 118 S CB 0.484 63.341 63.200 -0.571 0.000 1.026 118 S HN 0.230 nan 8.310 nan 0.000 0.486 119 Y N 4.010 124.295 120.300 -0.026 0.000 2.200 119 Y HA 0.110 4.659 4.550 -0.001 0.000 0.290 119 Y C -0.787 175.117 175.900 0.006 0.000 1.137 119 Y CA 1.453 59.568 58.100 0.025 0.000 1.163 119 Y CB -1.465 37.005 38.460 0.016 0.000 0.988 119 Y HN 0.541 nan 8.280 nan 0.000 0.518 120 P HA -0.205 nan 4.420 nan 0.000 0.216 120 P C 1.512 178.767 177.300 -0.076 0.000 1.150 120 P CA 1.431 64.545 63.100 0.022 0.000 0.837 120 P CB -0.241 31.476 31.700 0.028 0.000 0.786 121 F N -0.677 119.108 119.950 -0.275 0.000 2.069 121 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 121 F C 1.925 177.406 175.800 -0.531 0.000 1.113 121 F CA 1.712 59.440 58.000 -0.453 0.000 1.214 121 F CB -0.879 37.700 39.000 -0.702 0.000 0.978 121 F HN -0.116 nan 8.300 nan 0.000 0.474 122 Y N -0.537 119.619 120.300 -0.239 0.000 2.519 122 Y HA 0.062 4.611 4.550 -0.001 0.000 0.287 122 Y C 2.450 178.262 175.900 -0.148 0.000 1.128 122 Y CA 0.751 58.727 58.100 -0.208 0.000 1.282 122 Y CB -0.540 37.809 38.460 -0.185 0.000 1.027 122 Y HN -0.001 nan 8.280 nan 0.000 0.551 123 R N 1.525 122.012 120.500 -0.022 0.000 2.152 123 R HA -0.202 4.138 4.340 -0.001 0.000 0.232 123 R C 2.108 178.308 176.300 -0.167 0.000 1.117 123 R CA 1.555 57.646 56.100 -0.016 0.000 0.981 123 R CB -0.152 30.151 30.300 0.004 0.000 0.870 123 R HN 0.568 nan 8.270 nan 0.000 0.451 124 Q N -0.727 118.814 119.800 -0.431 0.000 2.291 124 Q HA -0.180 4.159 4.340 -0.001 0.000 0.205 124 Q C 0.257 175.867 176.000 -0.650 0.000 0.970 124 Q CA 1.348 56.823 55.803 -0.547 0.000 0.876 124 Q CB -0.112 28.188 28.738 -0.731 0.000 0.935 124 Q HN 0.580 nan 8.270 nan 0.000 0.455 125 Y N -0.314 119.797 120.300 -0.315 0.000 2.625 125 Y HA 0.437 4.986 4.550 -0.001 0.000 0.285 125 Y C 1.297 177.151 175.900 -0.077 0.000 1.168 125 Y CA -0.238 57.617 58.100 -0.410 0.000 1.250 125 Y CB 0.916 39.154 38.460 -0.370 0.000 1.130 125 Y HN 0.302 nan 8.280 nan 0.000 0.526 126 G N -1.042 107.784 108.800 0.043 0.000 2.213 126 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.236 126 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.236 126 G C -0.126 174.735 174.900 -0.066 0.000 0.991 126 G CA -0.559 44.528 45.100 -0.022 0.000 0.629 126 G HN 0.312 nan 8.290 nan 0.000 0.517 127 Y N 1.016 121.335 120.300 0.032 0.000 2.397 127 Y HA 0.566 5.115 4.550 -0.001 0.000 0.335 127 Y C 0.781 176.690 175.900 0.015 0.000 1.213 127 Y CA 0.483 58.603 58.100 0.034 0.000 1.391 127 Y CB 0.956 39.451 38.460 0.058 0.000 1.293 127 Y HN 0.232 nan 8.280 nan 0.000 0.557 128 E N 1.297 121.577 120.200 0.134 0.000 2.340 128 E HA 0.198 4.547 4.350 -0.001 0.000 0.273 128 E C -1.376 175.248 176.600 0.041 0.000 0.891 128 E CA -0.970 55.476 56.400 0.076 0.000 0.757 128 E CB 1.391 31.098 29.700 0.011 0.000 1.231 128 E HN 0.555 nan 8.360 nan 0.000 0.439 129 Q N 1.264 121.103 119.800 0.065 0.000 2.263 129 Q HA 0.100 4.439 4.340 -0.001 0.000 0.289 129 Q C -0.029 175.676 176.000 -0.492 0.000 1.061 129 Q CA 1.161 56.947 55.803 -0.028 0.000 0.927 129 Q CB 0.330 29.105 28.738 0.062 0.000 1.154 129 Q HN 0.717 nan 8.270 nan 0.000 0.378 130 T N 0.795 114.947 114.554 -0.670 0.000 3.087 130 T HA 0.308 4.657 4.350 -0.001 0.000 0.283 130 T C -0.209 173.740 174.700 -1.252 0.000 0.956 130 T CA -0.329 61.015 62.100 -1.260 0.000 0.894 130 T CB 0.187 68.563 68.868 -0.820 0.000 1.160 130 T HN 0.342 nan 8.240 nan 0.000 0.532 131 F N 0.820 120.562 119.950 -0.347 0.000 2.576 131 F HA 0.782 5.308 4.527 -0.001 0.000 0.313 131 F C 0.114 176.027 175.800 0.188 0.000 1.078 131 F CA -1.001 56.998 58.000 -0.000 0.000 0.921 131 F CB 2.244 41.253 39.000 0.015 0.000 1.232 131 F HN -0.051 nan 8.300 nan 0.000 0.459 132 E N 0.663 121.155 120.200 0.487 0.000 2.392 132 E HA 0.490 4.839 4.350 -0.001 0.000 0.269 132 E C -1.452 175.312 176.600 0.273 0.000 0.924 132 E CA -0.994 55.635 56.400 0.382 0.000 0.784 132 E CB 2.573 32.520 29.700 0.411 0.000 1.292 132 E HN 0.532 nan 8.360 nan 0.000 0.447 133 Q N 0.199 120.057 119.800 0.097 0.000 2.387 133 Q HA 0.713 5.053 4.340 -0.001 0.000 0.273 133 Q C -1.425 174.509 176.000 -0.111 0.000 1.089 133 Q CA -1.080 54.691 55.803 -0.053 0.000 0.824 133 Q CB 2.278 30.868 28.738 -0.247 0.000 1.367 133 Q HN 0.491 nan 8.270 nan 0.000 0.443 134 A N 1.625 124.354 122.820 -0.151 0.000 2.271 134 A HA 0.368 4.687 4.320 -0.001 0.000 0.317 134 A C -0.840 176.518 177.584 -0.376 0.000 1.245 134 A CA -0.424 51.398 52.037 -0.359 0.000 0.857 134 A CB 0.722 19.549 19.000 -0.288 0.000 1.175 134 A HN 0.723 nan 8.150 nan 0.000 0.512 135 E N 2.656 122.626 120.200 -0.384 0.000 2.109 135 E HA 0.479 4.829 4.350 -0.001 0.000 0.278 135 E C -1.616 174.825 176.600 -0.265 0.000 0.954 135 E CA -0.319 55.947 56.400 -0.223 0.000 0.779 135 E CB 0.565 30.220 29.700 -0.074 0.000 1.093 135 E HN 0.619 nan 8.360 nan 0.000 0.401 136 Y N 2.140 122.458 120.300 0.029 0.000 2.342 136 Y HA 0.380 4.929 4.550 -0.001 0.000 0.334 136 Y C 0.130 176.203 175.900 0.288 0.000 1.067 136 Y CA -0.576 57.617 58.100 0.156 0.000 1.128 136 Y CB 2.213 40.816 38.460 0.238 0.000 1.200 136 Y HN 0.299 nan 8.280 nan 0.000 0.464 137 T N 4.821 119.628 114.554 0.421 0.000 2.921 137 T HA 0.622 4.971 4.350 -0.001 0.000 0.297 137 T C -1.353 173.556 174.700 0.349 0.000 1.013 137 T CA -0.557 61.794 62.100 0.417 0.000 0.990 137 T CB 1.371 70.420 68.868 0.301 0.000 1.023 137 T HN 0.587 nan 8.240 nan 0.000 0.447 138 I N 1.747 122.549 120.570 0.388 0.000 2.656 138 I HA 0.511 4.680 4.170 -0.001 0.000 0.292 138 I C -0.905 175.427 176.117 0.359 0.000 1.144 138 I CA -0.842 60.662 61.300 0.341 0.000 1.038 138 I CB 1.676 39.885 38.000 0.348 0.000 1.244 138 I HN 0.419 nan 8.210 nan 0.000 0.420 139 K N 3.730 124.284 120.400 0.256 0.000 2.319 139 K HA 0.112 4.432 4.320 -0.001 0.000 0.265 139 K C 0.884 177.661 176.600 0.295 0.000 1.000 139 K CA 0.118 56.534 56.287 0.216 0.000 0.943 139 K CB 0.938 33.522 32.500 0.140 0.000 0.950 139 K HN 0.698 nan 8.250 nan 0.000 0.485 140 T N 1.789 116.487 114.554 0.240 0.000 2.833 140 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 140 T C 1.034 175.903 174.700 0.282 0.000 1.054 140 T CA 1.678 63.965 62.100 0.312 0.000 1.135 140 T CB -0.017 68.911 68.868 0.099 0.000 0.869 140 T HN 0.548 nan 8.240 nan 0.000 0.466 141 E N 1.090 121.395 120.200 0.175 0.000 2.204 141 E HA -0.056 4.293 4.350 -0.001 0.000 0.194 141 E C 1.731 178.409 176.600 0.129 0.000 0.989 141 E CA 1.099 57.575 56.400 0.127 0.000 0.824 141 E CB -0.095 29.655 29.700 0.083 0.000 0.756 141 E HN 0.496 nan 8.360 nan 0.000 0.477 142 D N -0.787 119.705 120.400 0.153 0.000 2.350 142 D HA -0.058 4.582 4.640 -0.001 0.000 0.213 142 D C -0.247 176.097 176.300 0.074 0.000 1.031 142 D CA -0.049 54.009 54.000 0.097 0.000 0.861 142 D CB -0.048 40.809 40.800 0.096 0.000 0.926 142 D HN 0.205 nan 8.370 nan 0.000 0.520 143 W N 4.464 125.744 121.300 -0.033 0.000 2.322 143 W HA 0.095 4.755 4.660 -0.000 0.000 0.328 143 W C -2.200 174.230 176.519 -0.149 0.000 1.395 143 W CA -1.124 56.110 57.345 -0.184 0.000 1.267 143 W CB 0.497 29.706 29.460 -0.418 0.000 1.259 143 W HN -0.063 nan 8.180 nan 0.000 0.560 144 P HA 0.089 nan 4.420 nan 0.000 0.275 144 P C -0.514 176.697 177.300 -0.148 0.000 1.227 144 P CA -0.125 62.792 63.100 -0.306 0.000 0.781 144 P CB 0.660 32.123 31.700 -0.395 0.000 0.906 145 R N 1.869 122.330 120.500 -0.066 0.000 2.484 145 R HA 0.264 4.603 4.340 -0.001 0.000 0.293 145 R C -0.912 175.351 176.300 -0.063 0.000 1.023 145 R CA -0.028 56.052 56.100 -0.032 0.000 1.037 145 R CB 0.005 30.290 30.300 -0.026 0.000 0.951 145 R HN 0.267 nan 8.270 nan 0.000 0.418 146 V N 5.675 125.560 119.914 -0.049 0.000 2.444 146 V HA 0.243 4.363 4.120 -0.001 0.000 0.294 146 V C -0.088 175.977 176.094 -0.048 0.000 1.022 146 V CA -0.977 61.281 62.300 -0.071 0.000 0.850 146 V CB 1.618 33.386 31.823 -0.093 0.000 0.992 146 V HN 0.810 nan 8.190 nan 0.000 0.426 147 K N 3.198 123.573 120.400 -0.043 0.000 2.440 147 K HA 0.237 4.556 4.320 -0.001 0.000 0.270 147 K C 0.395 176.981 176.600 -0.023 0.000 0.980 147 K CA -0.127 56.144 56.287 -0.027 0.000 0.953 147 K CB 0.703 33.190 32.500 -0.021 0.000 0.925 147 K HN 0.534 nan 8.250 nan 0.000 0.497 148 R N 0.618 121.113 120.500 -0.008 0.000 2.679 148 R HA 0.285 4.625 4.340 -0.001 0.000 0.269 148 R C -0.423 175.885 176.300 0.013 0.000 1.076 148 R CA -0.295 55.809 56.100 0.006 0.000 1.160 148 R CB 0.903 31.213 30.300 0.017 0.000 1.054 148 R HN 0.258 nan 8.270 nan 0.000 0.507 149 V N 2.442 122.375 119.914 0.031 0.000 3.049 149 V HA 0.337 4.457 4.120 -0.001 0.000 0.309 149 V C -2.230 173.921 176.094 0.095 0.000 1.148 149 V CA -1.948 60.377 62.300 0.041 0.000 0.990 149 V CB 2.458 34.279 31.823 -0.002 0.000 1.039 149 V HN 0.710 nan 8.190 nan 0.000 0.430 150 P HA 0.598 nan 4.420 nan 0.000 0.269 150 P C -0.005 177.433 177.300 0.231 0.000 1.215 150 P CA 1.041 64.221 63.100 0.132 0.000 0.780 150 P CB 0.443 32.207 31.700 0.106 0.000 0.898 151 G N 0.286 109.189 108.800 0.172 0.000 2.525 151 G HA2 0.284 4.243 3.960 -0.001 0.000 0.685 151 G HA3 0.284 4.243 3.960 -0.001 0.000 0.685 151 G C -0.917 174.052 174.900 0.115 0.000 1.290 151 G CA -0.365 44.812 45.100 0.129 0.000 0.915 151 G HN 0.911 nan 8.290 nan 0.000 0.548 152 T N -1.989 112.570 114.554 0.008 0.000 2.900 152 T HA 0.749 5.098 4.350 -0.001 0.000 0.295 152 T C -0.278 174.493 174.700 0.119 0.000 1.044 152 T CA -0.746 61.401 62.100 0.079 0.000 0.995 152 T CB 1.965 70.860 68.868 0.045 0.000 1.072 152 T HN 0.933 nan 8.240 nan 0.000 0.473 153 I N 2.090 122.746 120.570 0.143 0.000 2.377 153 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 153 I C 0.021 176.186 176.117 0.079 0.000 0.987 153 I CA -0.901 60.449 61.300 0.083 0.000 1.185 153 I CB 1.751 39.733 38.000 -0.030 0.000 1.341 153 I HN 0.510 nan 8.210 nan 0.000 0.455 154 K N 6.330 126.795 120.400 0.109 0.000 2.292 154 K HA 0.552 4.872 4.320 -0.001 0.000 0.257 154 K C -0.679 175.968 176.600 0.079 0.000 0.940 154 K CA -0.891 55.469 56.287 0.121 0.000 0.811 154 K CB 2.248 34.862 32.500 0.192 0.000 1.120 154 K HN 0.476 nan 8.250 nan 0.000 0.428 155 R N 1.120 121.684 120.500 0.107 0.000 2.539 155 R HA 0.430 4.770 4.340 -0.001 0.000 0.275 155 R C -0.532 175.836 176.300 0.113 0.000 1.077 155 R CA -0.394 55.791 56.100 0.143 0.000 1.097 155 R CB 0.978 31.409 30.300 0.218 0.000 1.018 155 R HN 0.232 nan 8.270 nan 0.000 0.483 156 V N 1.286 121.262 119.914 0.103 0.000 3.048 156 V HA 0.165 4.284 4.120 -0.001 0.000 0.303 156 V C -0.556 175.580 176.094 0.070 0.000 1.214 156 V CA -0.718 61.627 62.300 0.075 0.000 0.984 156 V CB 2.539 34.400 31.823 0.064 0.000 1.054 156 V HN 1.027 nan 8.190 nan 0.000 0.430 157 S N 3.949 119.683 115.700 0.058 0.000 2.603 157 S HA 0.157 4.627 4.470 -0.001 0.000 0.268 157 S C 0.954 175.613 174.600 0.099 0.000 1.317 157 S CA -0.125 58.123 58.200 0.081 0.000 1.012 157 S CB 0.808 64.046 63.200 0.062 0.000 0.926 157 S HN 0.975 nan 8.310 nan 0.000 0.539 158 W N 1.846 123.128 121.300 -0.030 0.000 2.333 158 W HA -0.232 4.427 4.660 -0.001 0.000 0.316 158 W C 2.188 178.693 176.519 -0.023 0.000 1.215 158 W CA 1.780 59.102 57.345 -0.038 0.000 1.278 158 W CB -0.862 28.571 29.460 -0.045 0.000 1.154 158 W HN 0.913 nan 8.180 nan 0.000 0.486 159 A N 0.640 123.439 122.820 -0.035 0.000 1.908 159 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 159 A C 1.557 179.045 177.584 -0.160 0.000 1.181 159 A CA 2.304 54.276 52.037 -0.108 0.000 0.627 159 A CB -1.094 17.914 19.000 0.013 0.000 0.818 159 A HN 0.287 nan 8.150 nan 0.000 0.445 160 D N -1.220 119.118 120.400 -0.103 0.000 2.277 160 D HA 0.065 4.705 4.640 -0.001 0.000 0.208 160 D C 1.763 177.987 176.300 -0.126 0.000 0.962 160 D CA 1.243 55.194 54.000 -0.082 0.000 0.865 160 D CB -0.146 40.639 40.800 -0.025 0.000 0.939 160 D HN 0.462 nan 8.370 nan 0.000 0.510 161 G N 0.524 109.191 108.800 -0.222 0.000 2.848 161 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.213 161 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.213 161 G C 1.383 176.001 174.900 -0.470 0.000 1.101 161 G CA 0.012 44.959 45.100 -0.254 0.000 0.778 161 G HN 0.268 nan 8.290 nan 0.000 0.536 162 K N 0.798 120.716 120.400 -0.804 0.000 2.113 162 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 162 K C 1.747 178.051 176.600 -0.493 0.000 1.047 162 K CA 1.476 57.133 56.287 -1.049 0.000 0.928 162 K CB -0.039 31.728 32.500 -1.222 0.000 0.716 162 K HN 0.083 nan 8.250 nan 0.000 0.446 163 E N 0.832 120.850 120.200 -0.304 0.000 2.170 163 E HA -0.026 4.324 4.350 -0.001 0.000 0.191 163 E C 2.258 178.792 176.600 -0.111 0.000 0.981 163 E CA 0.820 57.127 56.400 -0.154 0.000 0.830 163 E CB 0.030 29.675 29.700 -0.092 0.000 0.775 163 E HN 0.227 nan 8.360 nan 0.000 0.470 164 V N 1.476 121.317 119.914 -0.122 0.000 2.358 164 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 164 V C 2.417 178.433 176.094 -0.130 0.000 1.047 164 V CA 1.235 63.490 62.300 -0.076 0.000 1.035 164 V CB -0.481 31.315 31.823 -0.046 0.000 0.658 164 V HN 0.166 nan 8.190 nan 0.000 0.452 165 I N -0.031 120.363 120.570 -0.293 0.000 2.286 165 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 165 I C 2.605 178.584 176.117 -0.231 0.000 1.115 165 I CA 1.709 62.687 61.300 -0.537 0.000 1.392 165 I CB -0.335 37.241 38.000 -0.708 0.000 1.065 165 I HN 0.273 nan 8.210 nan 0.000 0.418 166 K N 0.809 121.142 120.400 -0.113 0.000 2.025 166 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 166 K C 1.610 178.293 176.600 0.138 0.000 1.049 166 K CA 1.819 58.133 56.287 0.045 0.000 0.933 166 K CB 0.039 32.554 32.500 0.024 0.000 0.714 166 K HN 0.206 nan 8.250 nan 0.000 0.438 167 D N 0.125 120.574 120.400 0.082 0.000 2.123 167 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 167 D C 1.968 178.347 176.300 0.131 0.000 0.976 167 D CA 0.822 54.883 54.000 0.102 0.000 0.831 167 D CB -0.194 40.645 40.800 0.065 0.000 0.974 167 D HN 0.010 nan 8.370 nan 0.000 0.469 168 V N 0.820 120.827 119.914 0.156 0.000 2.343 168 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 168 V C 2.214 178.461 176.094 0.254 0.000 1.051 168 V CA 1.388 63.817 62.300 0.216 0.000 1.036 168 V CB -0.639 31.382 31.823 0.329 0.000 0.654 168 V HN 0.190 nan 8.190 nan 0.000 0.451 169 Y N 0.541 120.994 120.300 0.255 0.000 2.128 169 Y HA -0.232 4.317 4.550 -0.001 0.000 0.284 169 Y C 2.170 178.143 175.900 0.121 0.000 1.154 169 Y CA 1.803 60.040 58.100 0.229 0.000 1.149 169 Y CB -0.273 38.330 38.460 0.238 0.000 0.976 169 Y HN 0.158 nan 8.280 nan 0.000 0.505 170 L N 0.079 121.347 121.223 0.075 0.000 2.093 170 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 170 L C 2.470 179.351 176.870 0.017 0.000 1.085 170 L CA 1.804 56.657 54.840 0.021 0.000 0.755 170 L CB -0.539 41.623 42.059 0.172 0.000 0.904 170 L HN 0.257 nan 8.230 nan 0.000 0.435 171 E N 0.719 120.942 120.200 0.040 0.000 2.338 171 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 171 E C 0.724 177.288 176.600 -0.060 0.000 1.007 171 E CA -0.046 56.392 56.400 0.064 0.000 0.849 171 E CB 0.116 29.854 29.700 0.063 0.000 0.774 171 E HN 0.389 nan 8.360 nan 0.000 0.506 172 N N 0.387 118.945 118.700 -0.236 0.000 2.488 172 N HA -0.084 4.656 4.740 -0.001 0.000 0.274 172 N C 0.546 175.660 175.510 -0.659 0.000 1.111 172 N CA 0.037 52.878 53.050 -0.349 0.000 0.974 172 N CB 1.254 39.563 38.487 -0.295 0.000 1.089 172 N HN -0.005 nan 8.380 nan 0.000 0.465 173 Q N 2.553 122.037 119.800 -0.526 0.000 2.226 173 Q HA -0.083 4.256 4.340 -0.001 0.000 0.204 173 Q C 0.965 176.672 176.000 -0.488 0.000 0.975 173 Q CA 1.046 56.519 55.803 -0.550 0.000 0.866 173 Q CB 0.173 28.774 28.738 -0.227 0.000 0.915 173 Q HN 0.620 nan 8.270 nan 0.000 0.440 174 R N -0.547 119.716 120.500 -0.395 0.000 2.285 174 R HA -0.031 4.308 4.340 -0.001 0.000 0.213 174 R C 1.534 177.677 176.300 -0.262 0.000 1.068 174 R CA 0.875 56.812 56.100 -0.270 0.000 1.004 174 R CB -0.050 30.119 30.300 -0.219 0.000 0.873 174 R HN 0.188 nan 8.270 nan 0.000 0.467 175 A N 0.212 122.759 122.820 -0.454 0.000 2.251 175 A HA 0.005 4.324 4.320 -0.001 0.000 0.209 175 A C 0.592 178.108 177.584 -0.113 0.000 1.187 175 A CA 0.198 52.022 52.037 -0.356 0.000 0.823 175 A CB -0.336 18.222 19.000 -0.736 0.000 0.846 175 A HN 0.391 nan 8.150 nan 0.000 0.486 176 H N -0.923 118.048 119.070 -0.165 0.000 2.487 176 H HA 0.265 4.820 4.556 -0.001 0.000 0.290 176 H C -0.091 175.010 175.328 -0.378 0.000 1.081 176 H CA -0.038 55.886 56.048 -0.206 0.000 1.116 176 H CB 0.573 30.207 29.762 -0.213 0.000 1.560 176 H HN 0.339 nan 8.280 nan 0.000 0.548 177 S N 0.408 116.005 115.700 -0.171 0.000 2.422 177 S HA 0.295 4.764 4.470 -0.001 0.000 0.226 177 S C 1.050 175.763 174.600 0.188 0.000 1.242 177 S CA 0.172 58.189 58.200 -0.306 0.000 1.231 177 S CB 0.894 63.989 63.200 -0.175 0.000 1.067 177 S HN 0.722 nan 8.310 nan 0.000 0.462 178 G N 0.928 109.960 108.800 0.387 0.000 2.131 178 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.223 178 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.223 178 G C 0.300 175.512 174.900 0.521 0.000 0.990 178 G CA -0.376 45.125 45.100 0.668 0.000 0.671 178 G HN 0.874 nan 8.290 nan 0.000 0.521 179 G N -0.782 108.222 108.800 0.339 0.000 2.448 179 G HA2 0.611 4.570 3.960 -0.001 0.000 0.285 179 G HA3 0.611 4.570 3.960 -0.001 0.000 0.285 179 G C 0.433 175.508 174.900 0.291 0.000 1.176 179 G CA 0.004 45.278 45.100 0.290 0.000 0.852 179 G HN 0.895 nan 8.290 nan 0.000 0.530 180 V N 2.087 122.150 119.914 0.249 0.000 2.599 180 V HA -0.026 4.093 4.120 -0.001 0.000 0.300 180 V C 0.793 177.035 176.094 0.247 0.000 1.034 180 V CA 0.293 62.671 62.300 0.131 0.000 1.115 180 V CB 0.699 32.462 31.823 -0.099 0.000 0.934 180 V HN 0.468 nan 8.190 nan 0.000 0.485 181 I N 6.828 127.521 120.570 0.204 0.000 2.329 181 I HA 0.192 4.361 4.170 -0.001 0.000 0.295 181 I C 0.869 177.110 176.117 0.206 0.000 1.109 181 I CA 0.073 61.510 61.300 0.228 0.000 1.297 181 I CB -0.086 38.017 38.000 0.172 0.000 1.433 181 I HN 0.537 nan 8.210 nan 0.000 0.509 182 R N 5.730 126.378 120.500 0.246 0.000 2.401 182 R HA 0.206 4.546 4.340 -0.001 0.000 0.299 182 R C -0.115 176.285 176.300 0.166 0.000 1.064 182 R CA -0.266 55.951 56.100 0.195 0.000 1.000 182 R CB 0.650 31.040 30.300 0.149 0.000 0.973 182 R HN 0.556 nan 8.270 nan 0.000 0.438 183 E N 0.679 120.958 120.200 0.132 0.000 2.314 183 E HA 0.060 4.410 4.350 -0.001 0.000 0.262 183 E C 0.688 177.350 176.600 0.104 0.000 1.093 183 E CA -0.358 56.127 56.400 0.142 0.000 0.908 183 E CB 0.941 30.783 29.700 0.237 0.000 1.091 183 E HN 0.426 nan 8.360 nan 0.000 0.425 184 T N 1.258 115.913 114.554 0.168 0.000 2.746 184 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 184 T C 1.450 176.275 174.700 0.208 0.000 1.039 184 T CA 1.472 63.673 62.100 0.168 0.000 1.142 184 T CB -0.206 68.765 68.868 0.172 0.000 0.866 184 T HN 0.674 nan 8.240 nan 0.000 0.444 185 W N 0.213 121.604 121.300 0.152 0.000 2.363 185 W HA -0.088 4.571 4.660 -0.001 0.000 0.296 185 W C 2.159 178.799 176.519 0.201 0.000 1.212 185 W CA 0.311 57.734 57.345 0.130 0.000 1.260 185 W CB -1.178 28.277 29.460 -0.009 0.000 1.131 185 W HN 0.373 nan 8.180 nan 0.000 0.530 186 W N 1.849 122.472 121.300 -1.130 0.000 2.418 186 W HA -0.168 4.492 4.660 -0.001 0.000 0.292 186 W C 2.179 178.512 176.519 -0.310 0.000 1.213 186 W CA 1.046 57.729 57.345 -1.104 0.000 1.283 186 W CB -0.577 28.256 29.460 -1.044 0.000 1.119 186 W HN -0.117 nan 8.180 nan 0.000 0.542 187 L N 1.589 122.714 121.223 -0.162 0.000 2.046 187 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 187 L C 1.897 178.773 176.870 0.010 0.000 1.077 187 L CA 2.429 57.242 54.840 -0.046 0.000 0.747 187 L CB -0.954 41.208 42.059 0.173 0.000 0.896 187 L HN -0.206 nan 8.230 nan 0.000 0.432 188 D N -2.120 118.364 120.400 0.140 0.000 2.144 188 D HA -0.238 4.401 4.640 -0.001 0.000 0.200 188 D C 1.880 178.115 176.300 -0.109 0.000 0.978 188 D CA 1.275 55.320 54.000 0.075 0.000 0.833 188 D CB -0.286 40.666 40.800 0.254 0.000 0.961 188 D HN 0.426 nan 8.370 nan 0.000 0.470 189 Y N 1.256 121.437 120.300 -0.199 0.000 2.181 189 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 189 Y C 2.414 178.080 175.900 -0.390 0.000 1.146 189 Y CA 2.279 60.252 58.100 -0.212 0.000 1.164 189 Y CB -0.412 37.954 38.460 -0.156 0.000 0.982 189 Y HN 0.085 nan 8.280 nan 0.000 0.515 190 T N -2.321 111.894 114.554 -0.566 0.000 2.939 190 T HA -0.002 4.348 4.350 -0.001 0.000 0.254 190 T C 1.458 175.873 174.700 -0.475 0.000 1.041 190 T CA 1.242 62.985 62.100 -0.595 0.000 1.142 190 T CB -0.585 67.848 68.868 -0.725 0.000 0.874 190 T HN 0.312 nan 8.240 nan 0.000 0.452 191 L N 0.714 121.620 121.223 -0.529 0.000 2.728 191 L HA 0.466 4.805 4.340 -0.001 0.000 0.238 191 L C 0.573 176.873 176.870 -0.950 0.000 1.143 191 L CA -0.172 54.298 54.840 -0.617 0.000 0.937 191 L CB 0.175 41.906 42.059 -0.546 0.000 1.225 191 L HN 0.166 nan 8.230 nan 0.000 0.507 192 N N 1.349 119.537 118.700 -0.854 0.000 2.765 192 N HA 0.212 4.952 4.740 -0.001 0.000 0.277 192 N C -0.806 174.440 175.510 -0.440 0.000 1.750 192 N CA -0.286 52.258 53.050 -0.843 0.000 0.827 192 N CB 0.463 38.326 38.487 -1.040 0.000 1.200 192 N HN 0.042 nan 8.380 nan 0.000 0.494 193 R N 0.246 120.539 120.500 -0.346 0.000 2.445 193 R HA 0.578 4.917 4.340 -0.001 0.000 0.308 193 R C 0.714 176.914 176.300 -0.167 0.000 0.961 193 R CA -0.554 55.409 56.100 -0.230 0.000 0.862 193 R CB 1.556 31.723 30.300 -0.222 0.000 1.144 193 R HN 0.207 nan 8.270 nan 0.000 0.447 194 A N 1.658 124.410 122.820 -0.114 0.000 2.014 194 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 194 A C 1.896 179.437 177.584 -0.072 0.000 1.163 194 A CA 1.597 53.584 52.037 -0.082 0.000 0.652 194 A CB -0.250 18.719 19.000 -0.051 0.000 0.808 194 A HN 0.777 nan 8.150 nan 0.000 0.449 195 S N -1.349 114.311 115.700 -0.067 0.000 2.489 195 S HA 0.054 4.524 4.470 -0.001 0.000 0.228 195 S C 0.852 175.411 174.600 -0.068 0.000 0.995 195 S CA 1.044 59.211 58.200 -0.054 0.000 0.934 195 S CB -0.082 63.096 63.200 -0.037 0.000 0.771 195 S HN 0.458 nan 8.310 nan 0.000 0.522 196 K N 2.435 122.778 120.400 -0.096 0.000 2.992 196 K HA 0.337 4.656 4.320 -0.001 0.000 0.178 196 K C -3.093 173.424 176.600 -0.139 0.000 1.122 196 K CA -1.920 54.303 56.287 -0.106 0.000 0.926 196 K CB 1.214 33.652 32.500 -0.103 0.000 1.121 196 K HN 0.154 nan 8.250 nan 0.000 0.610 197 P HA 0.090 nan 4.420 nan 0.000 0.271 197 P C -0.955 176.236 177.300 -0.181 0.000 1.216 197 P CA -0.206 62.802 63.100 -0.152 0.000 0.776 197 P CB 0.791 32.420 31.700 -0.117 0.000 0.881 198 N N 1.993 120.566 118.700 -0.211 0.000 2.471 198 N HA 0.326 5.065 4.740 -0.001 0.000 0.288 198 N C -0.101 175.236 175.510 -0.287 0.000 1.220 198 N CA -0.503 52.394 53.050 -0.255 0.000 0.893 198 N CB 0.824 39.175 38.487 -0.226 0.000 1.256 198 N HN 0.370 nan 8.380 nan 0.000 0.534 199 N N 0.512 118.908 118.700 -0.507 0.000 2.459 199 N HA 0.445 5.185 4.740 -0.001 0.000 0.288 199 N C -0.903 174.326 175.510 -0.469 0.000 1.186 199 N CA -0.354 52.363 53.050 -0.555 0.000 0.917 199 N CB 1.239 39.184 38.487 -0.902 0.000 1.219 199 N HN 0.370 nan 8.380 nan 0.000 0.525 200 Q N 0.005 119.737 119.800 -0.114 0.000 2.345 200 Q HA 0.814 5.153 4.340 -0.001 0.000 0.275 200 Q C -1.417 174.710 176.000 0.212 0.000 1.063 200 Q CA -0.738 55.141 55.803 0.126 0.000 0.819 200 Q CB 2.492 31.323 28.738 0.154 0.000 1.356 200 Q HN 0.687 nan 8.270 nan 0.000 0.418 201 A N 2.165 125.124 122.820 0.232 0.000 2.475 201 A HA 0.890 5.210 4.320 -0.001 0.000 0.301 201 A C -1.305 176.286 177.584 0.010 0.000 1.059 201 A CA -0.564 51.493 52.037 0.033 0.000 0.710 201 A CB 1.128 19.932 19.000 -0.326 0.000 1.288 201 A HN 0.684 nan 8.150 nan 0.000 0.408 202 I N 1.486 122.029 120.570 -0.046 0.000 2.465 202 I HA 0.274 4.443 4.170 -0.001 0.000 0.291 202 I C -1.146 174.866 176.117 -0.175 0.000 1.014 202 I CA -0.661 60.574 61.300 -0.110 0.000 1.093 202 I CB 1.933 39.768 38.000 -0.274 0.000 1.267 202 I HN 0.781 nan 8.210 nan 0.000 0.431 203 Y N 6.978 127.142 120.300 -0.228 0.000 2.316 203 Y HA 0.403 4.953 4.550 -0.001 0.000 0.331 203 Y C -1.385 174.342 175.900 -0.288 0.000 1.083 203 Y CA -0.321 57.684 58.100 -0.158 0.000 1.206 203 Y CB 0.501 38.940 38.460 -0.034 0.000 1.195 203 Y HN 0.311 nan 8.280 nan 0.000 0.497 204 Y N 3.952 123.814 120.300 -0.731 0.000 2.377 204 Y HA 0.356 4.905 4.550 -0.001 0.000 0.339 204 Y C 0.629 175.977 175.900 -0.920 0.000 1.011 204 Y CA -0.757 56.983 58.100 -0.601 0.000 1.093 204 Y CB 1.545 39.834 38.460 -0.287 0.000 1.201 204 Y HN 0.731 nan 8.280 nan 0.000 0.455 205 S N 0.276 115.755 115.700 -0.368 0.000 2.606 205 S HA -0.007 4.462 4.470 -0.001 0.000 0.257 205 S C 1.218 175.784 174.600 -0.057 0.000 1.327 205 S CA -0.030 58.081 58.200 -0.148 0.000 0.984 205 S CB 0.666 63.898 63.200 0.054 0.000 0.941 205 S HN 0.775 nan 8.310 nan 0.000 0.576 206 S N 0.044 115.762 115.700 0.029 0.000 2.474 206 S HA -0.026 4.443 4.470 -0.001 0.000 0.235 206 S C 1.049 175.657 174.600 0.013 0.000 0.997 206 S CA 0.481 58.696 58.200 0.025 0.000 0.949 206 S CB -0.502 62.727 63.200 0.048 0.000 0.766 206 S HN 0.743 nan 8.310 nan 0.000 0.517 207 E N 1.142 121.354 120.200 0.021 0.000 2.502 207 E HA 0.208 4.557 4.350 -0.001 0.000 0.194 207 E C 1.468 178.072 176.600 0.007 0.000 1.062 207 E CA 0.570 56.980 56.400 0.016 0.000 0.867 207 E CB -0.516 29.202 29.700 0.030 0.000 0.888 207 E HN 0.690 nan 8.360 nan 0.000 0.510 208 G N 1.861 110.662 108.800 0.001 0.000 2.157 208 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.239 208 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.239 208 G C 0.307 175.255 174.900 0.080 0.000 0.982 208 G CA 0.367 45.459 45.100 -0.012 0.000 0.650 208 G HN 0.302 nan 8.290 nan 0.000 0.527 209 K N 0.864 121.324 120.400 0.100 0.000 2.201 209 K HA 0.727 5.047 4.320 -0.001 0.000 0.278 209 K C 0.733 177.419 176.600 0.144 0.000 1.027 209 K CA -0.032 56.333 56.287 0.130 0.000 0.909 209 K CB 0.928 33.477 32.500 0.083 0.000 1.062 209 K HN 0.668 nan 8.250 nan 0.000 0.465 210 A N 4.116 127.020 122.820 0.139 0.000 2.492 210 A HA 0.075 4.394 4.320 -0.001 0.000 0.254 210 A C -0.013 177.583 177.584 0.020 0.000 1.091 210 A CA 0.132 52.109 52.037 -0.101 0.000 0.768 210 A CB 0.050 18.968 19.000 -0.137 0.000 1.028 210 A HN 1.003 nan 8.150 nan 0.000 0.498 211 E N 1.159 121.412 120.200 0.088 0.000 2.676 211 E HA 0.342 4.691 4.350 -0.001 0.000 0.225 211 E C 0.456 177.228 176.600 0.286 0.000 0.944 211 E CA 0.402 56.939 56.400 0.228 0.000 1.156 211 E CB 1.047 30.947 29.700 0.333 0.000 1.117 211 E HN 0.945 nan 8.360 nan 0.000 0.523 212 G N 0.744 109.711 108.800 0.279 0.000 2.451 212 G HA2 0.422 4.381 3.960 -0.001 0.000 0.292 212 G HA3 0.422 4.381 3.960 -0.001 0.000 0.292 212 G C -1.980 173.103 174.900 0.305 0.000 1.427 212 G CA -0.758 44.512 45.100 0.284 0.000 0.792 212 G HN 0.092 nan 8.290 nan 0.000 0.498 213 Y N -2.572 117.868 120.300 0.234 0.000 2.656 213 Y HA 0.782 5.331 4.550 -0.001 0.000 0.334 213 Y C -1.323 174.714 175.900 0.228 0.000 1.179 213 Y CA -1.596 56.597 58.100 0.154 0.000 1.050 213 Y CB 1.381 39.906 38.460 0.109 0.000 1.308 213 Y HN 0.704 nan 8.280 nan 0.000 0.456 214 V N 3.038 123.120 119.914 0.281 0.000 2.638 214 V HA 0.500 4.619 4.120 -0.001 0.000 0.306 214 V C -0.515 175.846 176.094 0.444 0.000 1.052 214 V CA -0.851 61.576 62.300 0.212 0.000 0.885 214 V CB 1.697 33.495 31.823 -0.040 0.000 0.999 214 V HN 0.730 nan 8.190 nan 0.000 0.424 215 I N 5.833 126.651 120.570 0.413 0.000 2.354 215 I HA 0.638 4.807 4.170 -0.001 0.000 0.292 215 I C -0.767 175.480 176.117 0.218 0.000 0.989 215 I CA -0.590 60.882 61.300 0.286 0.000 1.188 215 I CB 1.243 39.392 38.000 0.248 0.000 1.342 215 I HN 0.828 nan 8.210 nan 0.000 0.457 216 Y N 4.389 124.641 120.300 -0.081 0.000 2.571 216 Y HA 0.795 5.344 4.550 -0.001 0.000 0.341 216 Y C -1.110 174.579 175.900 -0.350 0.000 1.076 216 Y CA -1.402 56.520 58.100 -0.296 0.000 1.029 216 Y CB 1.394 39.531 38.460 -0.538 0.000 1.308 216 Y HN 0.558 nan 8.280 nan 0.000 0.461 217 R N 2.320 122.607 120.500 -0.355 0.000 2.837 217 R HA 0.806 5.145 4.340 -0.001 0.000 0.271 217 R C -1.771 174.306 176.300 -0.371 0.000 0.993 217 R CA -1.023 54.873 56.100 -0.341 0.000 0.931 217 R CB 2.536 32.702 30.300 -0.224 0.000 1.206 217 R HN 0.774 nan 8.270 nan 0.000 0.474 218 I N 1.248 121.656 120.570 -0.270 0.000 2.354 218 I HA 0.579 4.749 4.170 -0.001 0.000 0.292 218 I C -0.565 175.479 176.117 -0.120 0.000 0.989 218 I CA -0.782 60.401 61.300 -0.195 0.000 1.188 218 I CB 1.923 39.847 38.000 -0.126 0.000 1.342 218 I HN 0.835 nan 8.210 nan 0.000 0.457 219 A N 5.028 127.792 122.820 -0.093 0.000 2.437 219 A HA 0.727 5.046 4.320 -0.001 0.000 0.293 219 A C 0.239 177.789 177.584 -0.056 0.000 1.038 219 A CA -0.065 51.931 52.037 -0.069 0.000 0.708 219 A CB 1.454 20.415 19.000 -0.065 0.000 1.251 219 A HN 1.420 nan 8.150 nan 0.000 0.409 220 A N 1.276 124.066 122.820 -0.049 0.000 2.739 220 A HA 0.301 4.620 4.320 -0.001 0.000 0.296 220 A C 2.033 179.589 177.584 -0.048 0.000 1.488 220 A CA 1.972 53.983 52.037 -0.044 0.000 0.746 220 A CB -1.698 17.277 19.000 -0.042 0.000 1.047 220 A HN 3.178 nan 8.150 nan 0.000 0.477 221 G N -2.735 106.033 108.800 -0.053 0.000 2.205 221 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.261 221 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.261 221 G C 0.408 175.260 174.900 -0.080 0.000 0.980 221 G CA 1.005 46.069 45.100 -0.061 0.000 0.632 221 G HN 1.978 nan 8.290 nan 0.000 0.533 222 T N 0.531 115.044 114.554 -0.070 0.000 2.797 222 T HA 0.523 4.872 4.350 -0.001 0.000 0.279 222 T C -0.553 174.120 174.700 -0.045 0.000 0.991 222 T CA -0.439 61.627 62.100 -0.058 0.000 0.979 222 T CB 1.724 70.584 68.868 -0.013 0.000 0.943 222 T HN 0.368 nan 8.240 nan 0.000 0.444 223 F N 3.764 123.551 119.950 -0.271 0.000 2.438 223 F HA 0.242 4.768 4.527 -0.001 0.000 0.360 223 F C 0.555 176.344 175.800 -0.019 0.000 1.118 223 F CA -0.477 57.387 58.000 -0.226 0.000 1.164 223 F CB 0.461 39.166 39.000 -0.492 0.000 1.131 223 F HN 0.374 nan 8.300 nan 0.000 0.527 224 E N 7.834 128.008 120.200 -0.044 0.000 2.130 224 E HA 0.182 4.531 4.350 -0.001 0.000 0.284 224 E C -0.071 176.577 176.600 0.081 0.000 1.018 224 E CA -0.266 56.199 56.400 0.109 0.000 0.817 224 E CB 1.413 31.146 29.700 0.055 0.000 1.078 224 E HN 0.631 nan 8.360 nan 0.000 0.396 225 I N 4.043 124.752 120.570 0.231 0.000 2.293 225 I HA -0.053 4.116 4.170 -0.001 0.000 0.299 225 I C 1.574 177.807 176.117 0.193 0.000 1.153 225 I CA -0.201 61.171 61.300 0.120 0.000 1.302 225 I CB 0.223 38.103 38.000 -0.201 0.000 1.460 225 I HN 0.276 nan 8.210 nan 0.000 0.552 226 V N 4.463 124.471 119.914 0.157 0.000 2.343 226 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 226 V C 0.911 177.159 176.094 0.258 0.000 1.051 226 V CA 1.586 63.984 62.300 0.164 0.000 1.036 226 V CB -0.473 31.394 31.823 0.074 0.000 0.654 226 V HN 0.807 nan 8.190 nan 0.000 0.451 227 E N -1.987 118.386 120.200 0.289 0.000 2.363 227 E HA 0.333 4.682 4.350 -0.001 0.000 0.281 227 E C -2.223 174.582 176.600 0.342 0.000 0.953 227 E CA -0.672 55.958 56.400 0.383 0.000 0.778 227 E CB 1.917 31.853 29.700 0.394 0.000 1.220 227 E HN 0.118 nan 8.360 nan 0.000 0.431 228 W N 5.098 126.447 121.300 0.081 0.000 2.884 228 W HA 0.531 5.191 4.660 -0.001 0.000 0.336 228 W C -1.897 174.578 176.519 -0.073 0.000 1.038 228 W CA -0.758 56.523 57.345 -0.107 0.000 1.247 228 W CB 0.932 30.203 29.460 -0.315 0.000 1.351 228 W HN 0.407 nan 8.180 nan 0.000 0.446 229 N N 4.944 123.570 118.700 -0.123 0.000 2.238 229 N HA 0.498 5.237 4.740 -0.001 0.000 0.302 229 N C -1.615 173.825 175.510 -0.118 0.000 1.072 229 N CA -0.310 52.561 53.050 -0.300 0.000 0.792 229 N CB 2.365 40.674 38.487 -0.298 0.000 1.425 229 N HN 0.346 nan 8.380 nan 0.000 0.478 230 Y N -1.145 119.090 120.300 -0.108 0.000 2.470 230 Y HA 0.500 5.049 4.550 -0.001 0.000 0.341 230 Y C 0.106 175.989 175.900 -0.028 0.000 1.021 230 Y CA -0.932 57.160 58.100 -0.013 0.000 1.025 230 Y CB 1.190 39.666 38.460 0.027 0.000 1.266 230 Y HN 0.293 nan 8.280 nan 0.000 0.448 231 L N 1.653 122.967 121.223 0.152 0.000 2.463 231 L HA 0.175 4.514 4.340 -0.001 0.000 0.219 231 L C 0.665 177.603 176.870 0.114 0.000 1.088 231 L CA 0.809 55.695 54.840 0.076 0.000 0.849 231 L CB 0.301 42.411 42.059 0.085 0.000 1.012 231 L HN 0.917 nan 8.230 nan 0.000 0.468 232 T N -5.402 109.259 114.554 0.179 0.000 2.907 232 T HA 0.201 4.551 4.350 -0.001 0.000 0.290 232 T C 0.437 175.216 174.700 0.131 0.000 1.066 232 T CA -0.586 61.595 62.100 0.136 0.000 1.012 232 T CB 2.056 71.007 68.868 0.137 0.000 1.184 232 T HN -0.133 nan 8.240 nan 0.000 0.522 233 N N 0.028 118.770 118.700 0.070 0.000 2.270 233 N HA -0.109 4.630 4.740 -0.001 0.000 0.181 233 N C 1.977 177.512 175.510 0.041 0.000 1.016 233 N CA 2.063 55.143 53.050 0.050 0.000 0.870 233 N CB -0.447 38.056 38.487 0.027 0.000 0.979 233 N HN 0.787 nan 8.380 nan 0.000 0.431 234 T N -1.903 112.655 114.554 0.008 0.000 2.951 234 T HA 0.115 4.464 4.350 -0.001 0.000 0.268 234 T C 1.740 176.241 174.700 -0.333 0.000 1.073 234 T CA 1.187 63.243 62.100 -0.072 0.000 1.134 234 T CB -0.444 68.433 68.868 0.016 0.000 0.884 234 T HN 0.245 nan 8.240 nan 0.000 0.479 235 A N 0.760 123.371 122.820 -0.347 0.000 1.873 235 A HA 0.128 4.448 4.320 -0.001 0.000 0.215 235 A C 1.977 179.420 177.584 -0.235 0.000 1.186 235 A CA 1.386 53.055 52.037 -0.613 0.000 0.616 235 A CB -1.211 17.779 19.000 -0.018 0.000 0.823 235 A HN 0.576 nan 8.150 nan 0.000 0.442 236 F N 1.046 120.805 119.950 -0.318 0.000 2.027 236 F HA -0.264 4.262 4.527 -0.001 0.000 0.297 236 F C 2.130 177.814 175.800 -0.194 0.000 1.129 236 F CA 2.476 60.169 58.000 -0.511 0.000 1.195 236 F CB -0.493 37.986 39.000 -0.868 0.000 0.960 236 F HN 0.150 nan 8.300 nan 0.000 0.485 237 K N 0.073 120.282 120.400 -0.318 0.000 2.057 237 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 237 K C 2.328 178.778 176.600 -0.250 0.000 1.049 237 K CA 1.290 57.375 56.287 -0.335 0.000 0.931 237 K CB -0.652 31.750 32.500 -0.162 0.000 0.714 237 K HN 0.386 nan 8.250 nan 0.000 0.440 238 A N 1.119 123.777 122.820 -0.270 0.000 1.865 238 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 238 A C 2.110 179.620 177.584 -0.123 0.000 1.191 238 A CA 1.511 53.418 52.037 -0.217 0.000 0.623 238 A CB -0.698 18.013 19.000 -0.482 0.000 0.826 238 A HN 0.188 nan 8.150 nan 0.000 0.444 239 L N -1.064 120.075 121.223 -0.140 0.000 2.179 239 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 239 L C 3.031 179.753 176.870 -0.247 0.000 1.096 239 L CA 0.703 55.464 54.840 -0.132 0.000 0.779 239 L CB -0.451 41.563 42.059 -0.074 0.000 0.922 239 L HN 0.427 nan 8.230 nan 0.000 0.443 240 A N 0.522 123.218 122.820 -0.207 0.000 1.883 240 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 240 A C 2.404 179.971 177.584 -0.028 0.000 1.186 240 A CA 1.869 53.824 52.037 -0.137 0.000 0.624 240 A CB -1.293 17.541 19.000 -0.277 0.000 0.822 240 A HN 0.423 nan 8.150 nan 0.000 0.444 241 G N -1.475 107.287 108.800 -0.063 0.000 2.422 241 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 241 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 241 G C 1.465 176.324 174.900 -0.069 0.000 1.146 241 G CA 1.113 46.191 45.100 -0.036 0.000 0.769 241 G HN 0.516 nan 8.290 nan 0.000 0.547 242 F N 1.310 121.141 119.950 -0.197 0.000 2.102 242 F HA 0.017 4.543 4.527 -0.001 0.000 0.298 242 F C 2.422 178.060 175.800 -0.271 0.000 1.105 242 F CA 1.182 59.065 58.000 -0.195 0.000 1.239 242 F CB -0.120 38.785 39.000 -0.159 0.000 0.991 242 F HN 0.102 nan 8.300 nan 0.000 0.474 243 I N 0.316 120.587 120.570 -0.499 0.000 2.142 243 I HA -0.232 3.938 4.170 -0.001 0.000 0.240 243 I C 2.824 178.295 176.117 -1.076 0.000 1.078 243 I CA 1.486 62.179 61.300 -1.012 0.000 1.343 243 I CB -1.429 35.787 38.000 -1.308 0.000 1.046 243 I HN 0.291 nan 8.210 nan 0.000 0.405 244 G N 0.112 108.265 108.800 -1.078 0.000 2.507 244 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.221 244 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.221 244 G C 1.700 176.366 174.900 -0.389 0.000 1.119 244 G CA 1.173 45.775 45.100 -0.832 0.000 0.751 244 G HN 0.393 nan 8.290 nan 0.000 0.574 245 S N -0.109 115.360 115.700 -0.384 0.000 2.465 245 S HA -0.089 4.380 4.470 -0.001 0.000 0.241 245 S C 1.709 176.038 174.600 -0.452 0.000 1.000 245 S CA 0.704 58.666 58.200 -0.398 0.000 0.964 245 S CB -0.327 62.548 63.200 -0.542 0.000 0.763 245 S HN 0.646 nan 8.310 nan 0.000 0.512 246 H N 0.487 119.335 119.070 -0.370 0.000 2.539 246 H HA 0.168 4.724 4.556 -0.001 0.000 0.269 246 H C 2.254 177.467 175.328 -0.192 0.000 0.980 246 H CA 0.785 56.677 56.048 -0.259 0.000 1.152 246 H CB 0.020 29.624 29.762 -0.263 0.000 1.407 246 H HN 0.512 nan 8.280 nan 0.000 0.564 247 S N 0.534 116.228 115.700 -0.010 0.000 2.387 247 S HA -0.141 4.328 4.470 -0.001 0.000 0.230 247 S C 2.375 176.958 174.600 -0.027 0.000 1.035 247 S CA 1.134 59.362 58.200 0.047 0.000 1.014 247 S CB -0.858 62.423 63.200 0.136 0.000 0.836 247 S HN 0.432 nan 8.310 nan 0.000 0.466 248 G N 0.345 109.119 108.800 -0.043 0.000 2.625 248 G HA2 0.074 4.033 3.960 -0.001 0.000 0.214 248 G HA3 0.074 4.033 3.960 -0.001 0.000 0.214 248 G C 0.984 175.857 174.900 -0.045 0.000 1.132 248 G CA 0.688 45.764 45.100 -0.040 0.000 0.782 248 G HN 0.613 nan 8.290 nan 0.000 0.538 249 S N -0.949 114.719 115.700 -0.053 0.000 2.749 249 S HA 0.495 4.964 4.470 -0.001 0.000 0.246 249 S C -0.412 174.152 174.600 -0.060 0.000 1.023 249 S CA -0.273 57.903 58.200 -0.040 0.000 1.012 249 S CB 1.402 64.595 63.200 -0.011 0.000 0.942 249 S HN 0.041 nan 8.310 nan 0.000 0.531 250 V N 1.738 121.587 119.914 -0.108 0.000 3.048 250 V HA 0.290 4.410 4.120 -0.001 0.000 0.303 250 V C -0.540 175.456 176.094 -0.163 0.000 1.214 250 V CA -0.628 61.567 62.300 -0.176 0.000 0.984 250 V CB 2.478 34.100 31.823 -0.334 0.000 1.054 250 V HN 0.025 nan 8.190 nan 0.000 0.430 251 Q N 1.380 121.105 119.800 -0.126 0.000 2.297 251 Q HA 0.238 4.577 4.340 -0.001 0.000 0.203 251 Q C 0.655 176.624 176.000 -0.051 0.000 0.931 251 Q CA 0.762 56.526 55.803 -0.065 0.000 0.885 251 Q CB 0.524 29.240 28.738 -0.036 0.000 0.991 251 Q HN 0.880 nan 8.270 nan 0.000 0.498 252 S N -1.098 114.541 115.700 -0.102 0.000 2.638 252 S HA 0.727 5.197 4.470 -0.001 0.000 0.274 252 S C -0.889 173.633 174.600 -0.130 0.000 1.157 252 S CA -0.920 57.277 58.200 -0.005 0.000 0.826 252 S CB 1.066 64.323 63.200 0.096 0.000 1.139 252 S HN -0.009 nan 8.310 nan 0.000 0.474 253 F N 0.829 120.881 119.950 0.169 0.000 2.507 253 F HA 0.654 5.180 4.527 -0.001 0.000 0.327 253 F C 0.598 176.621 175.800 0.372 0.000 1.068 253 F CA -0.383 57.743 58.000 0.210 0.000 0.965 253 F CB 1.670 40.722 39.000 0.086 0.000 1.192 253 F HN 0.800 nan 8.300 nan 0.000 0.476 254 H N 1.074 120.418 119.070 0.457 0.000 2.954 254 H HA 0.240 4.795 4.556 -0.001 0.000 0.361 254 H C -2.297 173.347 175.328 0.526 0.000 1.122 254 H CA -0.719 55.576 56.048 0.412 0.000 1.217 254 H CB 1.854 31.770 29.762 0.257 0.000 1.776 254 H HN 0.750 nan 8.280 nan 0.000 0.533 255 W N 7.360 128.573 121.300 -0.146 0.000 3.216 255 W HA 0.414 5.073 4.660 -0.001 0.000 0.335 255 W C -2.118 174.373 176.519 -0.047 0.000 1.077 255 W CA -1.097 56.249 57.345 0.002 0.000 1.252 255 W CB 0.569 30.177 29.460 0.246 0.000 1.312 255 W HN 0.439 nan 8.180 nan 0.000 0.446 256 I N 7.968 128.519 120.570 -0.031 0.000 2.330 256 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 256 I C 0.035 176.018 176.117 -0.223 0.000 1.001 256 I CA -0.456 60.745 61.300 -0.166 0.000 1.193 256 I CB 0.790 38.704 38.000 -0.144 0.000 1.345 256 I HN 0.433 nan 8.210 nan 0.000 0.461 257 N N 4.451 122.936 118.700 -0.358 0.000 3.038 257 N HA 0.468 5.207 4.740 -0.001 0.000 0.307 257 N C -0.329 175.088 175.510 -0.156 0.000 1.441 257 N CA -0.778 52.111 53.050 -0.269 0.000 0.772 257 N CB 0.688 38.897 38.487 -0.464 0.000 1.651 257 N HN 0.410 nan 8.380 nan 0.000 0.593 258 G N -0.688 108.074 108.800 -0.064 0.000 2.378 258 G HA2 0.347 4.306 3.960 -0.001 0.000 0.255 258 G HA3 0.347 4.306 3.960 -0.001 0.000 0.255 258 G C -1.193 173.771 174.900 0.107 0.000 1.270 258 G CA -0.339 44.783 45.100 0.037 0.000 0.876 258 G HN 0.443 nan 8.290 nan 0.000 0.521 259 F N 3.385 123.339 119.950 0.007 0.000 2.404 259 F HA 0.524 5.051 4.527 -0.001 0.000 0.358 259 F C 0.710 176.541 175.800 0.051 0.000 1.120 259 F CA -1.575 56.428 58.000 0.005 0.000 1.144 259 F CB 1.575 40.569 39.000 -0.008 0.000 1.133 259 F HN 0.466 nan 8.300 nan 0.000 0.495 260 A N 4.195 126.685 122.820 -0.550 0.000 2.610 260 A HA 0.537 4.857 4.320 -0.001 0.000 0.286 260 A C 1.330 178.503 177.584 -0.686 0.000 1.306 260 A CA 0.339 52.114 52.037 -0.437 0.000 0.942 260 A CB -0.966 17.904 19.000 -0.217 0.000 1.112 260 A HN 1.622 nan 8.150 nan 0.000 0.527 261 G N -0.624 107.291 108.800 -1.475 0.000 2.284 261 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 261 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 261 G C 0.170 174.784 174.900 -0.476 0.000 1.009 261 G CA 0.336 44.923 45.100 -0.854 0.000 0.625 261 G HN 0.767 nan 8.290 nan 0.000 0.501 262 K N 1.952 122.120 120.400 -0.388 0.000 2.471 262 K HA 0.514 4.834 4.320 -0.001 0.000 0.252 262 K C -0.612 176.096 176.600 0.181 0.000 0.938 262 K CA -0.532 55.756 56.287 0.002 0.000 0.796 262 K CB 1.347 33.819 32.500 -0.048 0.000 1.161 262 K HN 0.321 nan 8.250 nan 0.000 0.425 263 D N 3.652 124.237 120.400 0.309 0.000 2.340 263 D HA 0.093 4.733 4.640 -0.001 0.000 0.251 263 D C 0.403 176.847 176.300 0.238 0.000 1.080 263 D CA -0.536 53.674 54.000 0.351 0.000 0.971 263 D CB 1.115 42.083 40.800 0.279 0.000 1.137 263 D HN 0.297 nan 8.370 nan 0.000 0.475 264 L N 1.135 122.516 121.223 0.262 0.000 2.599 264 L HA -0.018 4.322 4.340 -0.001 0.000 0.230 264 L C 1.921 178.846 176.870 0.093 0.000 1.141 264 L CA 0.332 55.217 54.840 0.075 0.000 0.877 264 L CB -1.935 40.074 42.059 -0.084 0.000 1.009 264 L HN 0.457 nan 8.230 nan 0.000 0.447 265 N N 0.830 119.644 118.700 0.189 0.000 2.149 265 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 265 N C 1.370 176.913 175.510 0.055 0.000 1.019 265 N CA 1.570 54.702 53.050 0.136 0.000 0.857 265 N CB 0.046 38.626 38.487 0.155 0.000 0.997 265 N HN 0.539 nan 8.380 nan 0.000 0.426 266 D N -0.705 119.722 120.400 0.045 0.000 2.355 266 D HA -0.077 4.562 4.640 -0.001 0.000 0.218 266 D C 0.876 177.176 176.300 0.001 0.000 1.004 266 D CA -0.046 53.964 54.000 0.017 0.000 0.880 266 D CB -0.022 40.788 40.800 0.017 0.000 0.911 266 D HN 0.250 nan 8.370 nan 0.000 0.528 270 T N 3.738 118.268 114.554 -0.041 0.000 2.756 270 T HA 0.454 4.803 4.350 -0.001 0.000 0.290 270 T C -2.671 172.015 174.700 -0.023 0.000 0.985 270 T CA -0.972 61.112 62.100 -0.025 0.000 0.955 270 T CB 1.693 70.548 68.868 -0.022 0.000 0.930 270 T HN 0.034 nan 8.240 nan 0.000 0.451 271 P HA 0.295 nan 4.420 nan 0.000 0.249 271 P C 0.278 177.593 177.300 0.026 0.000 1.737 271 P CA -0.261 62.846 63.100 0.011 0.000 1.128 271 P CB -0.047 31.665 31.700 0.019 0.000 1.942 272 A N 1.939 124.773 122.820 0.023 0.000 2.275 272 A HA 0.421 4.741 4.320 -0.001 0.000 0.212 272 A C 1.196 178.830 177.584 0.083 0.000 1.201 272 A CA 0.045 52.108 52.037 0.044 0.000 0.843 272 A CB -0.094 18.927 19.000 0.034 0.000 0.873 272 A HN 0.488 nan 8.150 nan 0.000 0.492 273 A N 0.810 123.697 122.820 0.112 0.000 2.388 273 A HA 0.512 4.831 4.320 -0.001 0.000 0.257 273 A C 0.724 178.390 177.584 0.138 0.000 1.095 273 A CA 0.346 52.494 52.037 0.184 0.000 0.791 273 A CB 0.026 19.213 19.000 0.312 0.000 1.029 273 A HN 0.984 nan 8.150 nan 0.000 0.489 274 S N 1.401 117.177 115.700 0.128 0.000 2.475 274 S HA 0.533 5.003 4.470 -0.001 0.000 0.281 274 S C -0.554 174.052 174.600 0.010 0.000 1.198 274 S CA -0.537 57.700 58.200 0.061 0.000 1.063 274 S CB 0.753 63.988 63.200 0.058 0.000 0.972 274 S HN 0.809 nan 8.310 nan 0.000 0.486 275 V N 4.597 124.459 119.914 -0.086 0.000 2.376 275 V HA 0.450 4.569 4.120 -0.001 0.000 0.287 275 V C -0.292 175.651 176.094 -0.252 0.000 1.015 275 V CA -0.734 61.405 62.300 -0.269 0.000 0.834 275 V CB 1.151 32.785 31.823 -0.315 0.000 1.001 275 V HN 0.916 nan 8.190 nan 0.000 0.428 276 K N 5.010 125.254 120.400 -0.260 0.000 2.164 276 K HA 0.702 5.021 4.320 -0.001 0.000 0.258 276 K C -0.915 175.504 176.600 -0.303 0.000 0.951 276 K CA -0.509 55.648 56.287 -0.215 0.000 0.844 276 K CB 2.441 34.866 32.500 -0.125 0.000 1.099 276 K HN 0.528 nan 8.250 nan 0.000 0.435 277 I N 4.569 124.960 120.570 -0.299 0.000 2.312 277 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 277 I C -0.619 175.394 176.117 -0.174 0.000 1.008 277 I CA -0.652 60.443 61.300 -0.343 0.000 1.226 277 I CB 0.615 38.344 38.000 -0.451 0.000 1.371 277 I HN 0.308 nan 8.210 nan 0.000 0.468 278 L N 8.168 129.321 121.223 -0.116 0.000 2.317 278 L HA 0.537 4.876 4.340 -0.001 0.000 0.281 278 L C -2.393 174.512 176.870 0.058 0.000 1.024 278 L CA -2.133 52.690 54.840 -0.028 0.000 0.810 278 L CB 1.140 43.185 42.059 -0.024 0.000 1.240 278 L HN 0.266 nan 8.230 nan 0.000 0.427 279 P HA 0.081 nan 4.420 nan 0.000 0.268 279 P C -1.370 176.139 177.300 0.348 0.000 1.205 279 P CA 0.198 63.394 63.100 0.160 0.000 0.771 279 P CB 0.445 32.139 31.700 -0.010 0.000 0.858 284 R N 1.033 121.450 120.500 -0.139 0.000 2.725 284 R HA 0.810 5.149 4.340 -0.001 0.000 0.277 284 R C -1.176 174.964 176.300 -0.268 0.000 0.987 284 R CA -0.815 55.096 56.100 -0.316 0.000 0.901 284 R CB 1.203 31.132 30.300 -0.618 0.000 1.207 284 R HN 0.525 nan 8.270 nan 0.000 0.463 285 I N 3.005 123.386 120.570 -0.316 0.000 2.598 285 I HA -0.065 4.104 4.170 -0.001 0.000 0.284 285 I C 0.942 176.941 176.117 -0.197 0.000 1.140 285 I CA -0.065 60.999 61.300 -0.393 0.000 1.420 285 I CB 1.097 38.772 38.000 -0.542 0.000 1.387 285 I HN 0.528 nan 8.210 nan 0.000 0.553 286 V N 4.546 124.396 119.914 -0.106 0.000 2.465 286 V HA 0.022 4.142 4.120 -0.001 0.000 0.230 286 V C 1.015 177.250 176.094 0.236 0.000 1.084 286 V CA 0.712 63.059 62.300 0.078 0.000 1.092 286 V CB -0.200 31.644 31.823 0.037 0.000 0.730 286 V HN 0.656 nan 8.190 nan 0.000 0.491 287 E N 1.364 121.629 120.200 0.108 0.000 2.001 287 E HA 0.116 4.466 4.350 -0.001 0.000 0.279 287 E C 0.596 177.222 176.600 0.043 0.000 1.045 287 E CA -0.224 56.245 56.400 0.115 0.000 0.833 287 E CB 1.271 30.971 29.700 0.001 0.000 1.077 287 E HN 0.282 nan 8.360 nan 0.000 0.397 288 L N 5.098 126.310 121.223 -0.018 0.000 2.131 288 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 288 L C 2.190 178.890 176.870 -0.284 0.000 1.092 288 L CA 1.977 56.672 54.840 -0.242 0.000 0.759 288 L CB -0.230 41.533 42.059 -0.493 0.000 0.903 288 L HN 0.561 nan 8.230 nan 0.000 0.435 289 Q N -1.430 118.221 119.800 -0.249 0.000 2.049 289 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 289 Q C 1.956 177.942 176.000 -0.024 0.000 0.971 289 Q CA 2.187 57.892 55.803 -0.163 0.000 0.833 289 Q CB -0.155 28.608 28.738 0.042 0.000 0.896 289 Q HN 0.497 nan 8.270 nan 0.000 0.434 290 T N 0.830 115.401 114.554 0.029 0.000 2.624 290 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 290 T C 1.293 176.060 174.700 0.111 0.000 1.041 290 T CA 1.658 63.800 62.100 0.070 0.000 1.159 290 T CB -0.570 68.344 68.868 0.076 0.000 0.863 290 T HN 0.401 nan 8.240 nan 0.000 0.434 291 F N 1.336 121.247 119.950 -0.064 0.000 2.075 291 F HA -0.021 4.506 4.527 -0.001 0.000 0.297 291 F C 2.005 177.763 175.800 -0.070 0.000 1.113 291 F CA 1.254 59.172 58.000 -0.137 0.000 1.218 291 F CB -0.385 38.397 39.000 -0.363 0.000 0.984 291 F HN 0.049 nan 8.300 nan 0.000 0.472 292 L N -0.125 121.017 121.223 -0.135 0.000 2.109 292 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 292 L C 2.323 179.171 176.870 -0.037 0.000 1.086 292 L CA 1.411 56.120 54.840 -0.217 0.000 0.760 292 L CB -0.681 41.236 42.059 -0.237 0.000 0.910 292 L HN 0.181 nan 8.230 nan 0.000 0.437 293 E N 0.232 120.434 120.200 0.003 0.000 2.150 293 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 293 E C 1.720 178.349 176.600 0.047 0.000 0.985 293 E CA 0.969 57.400 56.400 0.053 0.000 0.814 293 E CB 0.179 29.908 29.700 0.047 0.000 0.752 293 E HN 0.415 nan 8.360 nan 0.000 0.466 294 K N -0.344 120.065 120.400 0.016 0.000 2.404 294 K HA 0.019 4.338 4.320 -0.001 0.000 0.194 294 K C -0.089 176.460 176.600 -0.085 0.000 1.023 294 K CA -0.274 55.982 56.287 -0.051 0.000 1.094 294 K CB 0.201 32.617 32.500 -0.140 0.000 0.841 294 K HN 0.074 nan 8.250 nan 0.000 0.523 295 Y N 4.332 124.487 120.300 -0.243 0.000 2.805 295 Y HA -0.039 4.510 4.550 -0.001 0.000 0.331 295 Y C -2.014 173.692 175.900 -0.322 0.000 1.241 295 Y CA -2.033 55.814 58.100 -0.422 0.000 1.546 295 Y CB 0.525 38.459 38.460 -0.875 0.000 1.248 295 Y HN 0.017 nan 8.280 nan 0.000 0.559 296 P HA 0.067 nan 4.420 nan 0.000 0.238 296 P C -0.930 176.191 177.300 -0.299 0.000 1.794 296 P CA 0.150 63.046 63.100 -0.339 0.000 1.088 296 P CB -0.750 30.772 31.700 -0.296 0.000 1.923 297 F N 0.913 120.928 119.950 0.109 0.000 2.490 297 F HA 0.078 4.604 4.527 -0.001 0.000 0.336 297 F C 1.730 177.587 175.800 0.095 0.000 1.178 297 F CA 0.205 58.336 58.000 0.218 0.000 1.301 297 F CB 0.215 39.368 39.000 0.255 0.000 1.175 297 F HN 0.167 nan 8.300 nan 0.000 0.593 298 Q N 0.773 120.756 119.800 0.304 0.000 2.394 298 Q HA 0.180 4.519 4.340 -0.001 0.000 0.248 298 Q C 0.049 176.148 176.000 0.164 0.000 0.992 298 Q CA -0.257 55.646 55.803 0.167 0.000 0.888 298 Q CB 0.856 29.674 28.738 0.134 0.000 1.257 298 Q HN 0.745 nan 8.270 nan 0.000 0.462 299 S N -0.685 115.078 115.700 0.105 0.000 2.614 299 S HA 0.793 5.262 4.470 -0.001 0.000 0.265 299 S C 0.473 175.119 174.600 0.077 0.000 1.303 299 S CA 0.048 58.300 58.200 0.087 0.000 1.000 299 S CB 1.499 64.735 63.200 0.060 0.000 0.935 299 S HN 0.873 nan 8.310 nan 0.000 0.551 300 G N 0.419 109.257 108.800 0.063 0.000 2.600 300 G HA2 0.301 4.260 3.960 -0.001 0.000 0.103 300 G HA3 0.301 4.260 3.960 -0.001 0.000 0.103 300 G C -1.670 173.254 174.900 0.041 0.000 1.090 300 G CA -0.710 44.422 45.100 0.054 0.000 1.090 300 G HN 0.645 nan 8.290 nan 0.000 0.500 301 E N 0.630 120.852 120.200 0.037 0.000 2.250 301 E HA 0.412 4.761 4.350 -0.001 0.000 0.265 301 E C -0.394 176.214 176.600 0.014 0.000 1.033 301 E CA -0.756 55.657 56.400 0.021 0.000 0.888 301 E CB 2.058 31.766 29.700 0.013 0.000 1.151 301 E HN 0.496 nan 8.360 nan 0.000 0.412 302 K N 1.230 121.630 120.400 0.001 0.000 2.412 302 K HA 0.062 4.381 4.320 -0.001 0.000 0.281 302 K C -0.536 176.043 176.600 -0.035 0.000 1.027 302 K CA 0.526 56.807 56.287 -0.010 0.000 0.989 302 K CB 0.445 32.938 32.500 -0.011 0.000 0.935 302 K HN 0.348 nan 8.250 nan 0.000 0.475 303 E N 1.833 122.002 120.200 -0.051 0.000 2.331 303 E HA 0.268 4.617 4.350 -0.001 0.000 0.275 303 E C -1.506 174.992 176.600 -0.169 0.000 0.895 303 E CA -0.838 55.479 56.400 -0.138 0.000 0.753 303 E CB 2.464 32.106 29.700 -0.095 0.000 1.216 303 E HN 0.504 nan 8.360 nan 0.000 0.434 304 T N 1.792 116.166 114.554 -0.300 0.000 2.841 304 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 304 T C -1.396 173.079 174.700 -0.375 0.000 1.000 304 T CA -0.588 61.399 62.100 -0.188 0.000 0.977 304 T CB 0.482 69.294 68.868 -0.093 0.000 0.979 304 T HN 0.246 nan 8.240 nan 0.000 0.446 305 Y N 0.456 120.761 120.300 0.007 0.000 2.545 305 Y HA 0.607 5.156 4.550 -0.001 0.000 0.348 305 Y C 0.399 176.330 175.900 0.052 0.000 1.002 305 Y CA -1.262 56.861 58.100 0.038 0.000 1.039 305 Y CB 1.757 40.251 38.460 0.057 0.000 1.271 305 Y HN 0.624 nan 8.280 nan 0.000 0.467 306 S N 2.793 118.629 115.700 0.226 0.000 2.451 306 S HA 0.797 5.267 4.470 -0.001 0.000 0.301 306 S C -1.295 173.426 174.600 0.203 0.000 1.116 306 S CA -0.677 57.630 58.200 0.178 0.000 1.093 306 S CB 0.231 63.505 63.200 0.124 0.000 1.017 306 S HN 0.611 nan 8.310 nan 0.000 0.482 307 L N 2.865 124.185 121.223 0.163 0.000 2.325 307 L HA 0.557 4.896 4.340 -0.001 0.000 0.281 307 L C 0.050 177.025 176.870 0.176 0.000 1.004 307 L CA -0.541 54.353 54.840 0.091 0.000 0.823 307 L CB 1.610 43.479 42.059 -0.317 0.000 1.236 307 L HN 0.772 nan 8.230 nan 0.000 0.415 308 E N 3.202 123.575 120.200 0.288 0.000 2.174 308 E HA 0.496 4.846 4.350 -0.001 0.000 0.282 308 E C -1.236 175.585 176.600 0.368 0.000 0.992 308 E CA -0.779 55.787 56.400 0.276 0.000 0.803 308 E CB 1.360 31.190 29.700 0.218 0.000 1.090 308 E HN 0.368 nan 8.360 nan 0.000 0.396 309 I N 3.973 124.717 120.570 0.291 0.000 2.377 309 I HA 0.167 4.337 4.170 -0.001 0.000 0.293 309 I C -0.381 175.859 176.117 0.204 0.000 0.987 309 I CA -0.430 61.044 61.300 0.290 0.000 1.185 309 I CB 1.767 39.852 38.000 0.142 0.000 1.341 309 I HN 0.476 nan 8.210 nan 0.000 0.455 310 E N 4.676 124.987 120.200 0.185 0.000 2.156 310 E HA 0.507 4.856 4.350 -0.001 0.000 0.279 310 E C -0.988 175.648 176.600 0.061 0.000 0.965 310 E CA -0.434 56.021 56.400 0.093 0.000 0.789 310 E CB 1.469 31.211 29.700 0.071 0.000 1.098 310 E HN 0.316 nan 8.360 nan 0.000 0.397 311 D N 2.031 122.434 120.400 0.004 0.000 2.634 311 D HA 0.001 4.640 4.640 -0.001 0.000 0.236 311 D C 0.299 176.547 176.300 -0.086 0.000 1.323 311 D CA -0.162 53.810 54.000 -0.045 0.000 0.884 311 D CB 0.411 41.148 40.800 -0.106 0.000 1.496 311 D HN 0.338 nan 8.370 nan 0.000 0.525 312 S N 1.334 117.022 115.700 -0.020 0.000 2.414 312 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 312 S C 1.468 176.004 174.600 -0.108 0.000 1.022 312 S CA 0.563 58.730 58.200 -0.054 0.000 0.958 312 S CB -0.336 62.855 63.200 -0.016 0.000 0.797 312 S HN 0.409 nan 8.310 nan 0.000 0.493 313 Y N 2.214 122.457 120.300 -0.095 0.000 2.471 313 Y HA 0.444 4.993 4.550 -0.001 0.000 0.286 313 Y C 1.453 177.172 175.900 -0.302 0.000 1.188 313 Y CA -0.156 57.895 58.100 -0.082 0.000 1.286 313 Y CB 0.186 38.685 38.460 0.066 0.000 1.072 313 Y HN 0.470 nan 8.280 nan 0.000 0.517 314 G N 0.010 108.531 108.800 -0.466 0.000 4.740 314 G HA2 0.155 4.114 3.960 -0.001 0.000 0.290 314 G HA3 0.155 4.114 3.960 -0.001 0.000 0.290 314 G C -2.039 172.096 174.900 -1.274 0.000 1.333 314 G CA -0.841 43.474 45.100 -1.308 0.000 0.923 314 G HN -0.074 nan 8.290 nan 0.000 0.559 315 P HA -0.145 nan 4.420 nan 0.000 0.220 315 P C 1.619 178.809 177.300 -0.182 0.000 1.148 315 P CA 0.838 63.730 63.100 -0.347 0.000 0.803 315 P CB -0.013 31.605 31.700 -0.137 0.000 0.782 316 W N 1.048 122.401 121.300 0.089 0.000 2.341 316 W HA -0.092 4.567 4.660 -0.001 0.000 0.283 316 W C 1.298 177.961 176.519 0.240 0.000 1.215 316 W CA 0.942 58.364 57.345 0.127 0.000 1.211 316 W CB -2.308 27.216 29.460 0.106 0.000 1.131 316 W HN -0.136 nan 8.180 nan 0.000 0.552 317 N N 0.669 119.281 118.700 -0.148 0.000 2.446 317 N HA -0.040 4.699 4.740 -0.001 0.000 0.179 317 N C 0.125 175.802 175.510 0.278 0.000 1.054 317 N CA 0.687 53.814 53.050 0.128 0.000 0.905 317 N CB -0.315 38.083 38.487 -0.148 0.000 0.973 317 N HN 0.426 nan 8.380 nan 0.000 0.448 318 E N 0.267 120.527 120.200 0.100 0.000 2.390 318 E HA 0.408 4.758 4.350 -0.001 0.000 0.261 318 E C 0.706 177.377 176.600 0.118 0.000 1.076 318 E CA 0.035 56.497 56.400 0.103 0.000 0.905 318 E CB 0.723 30.424 29.700 0.002 0.000 0.984 318 E HN 0.251 nan 8.360 nan 0.000 0.427 319 G N 1.163 110.022 108.800 0.099 0.000 2.422 319 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.607 319 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.607 319 G C -0.827 174.093 174.900 0.033 0.000 1.270 319 G CA -0.980 44.117 45.100 -0.006 0.000 0.992 319 G HN 0.431 nan 8.290 nan 0.000 0.499 320 I N -0.123 120.404 120.570 -0.071 0.000 2.396 320 I HA 0.519 4.688 4.170 -0.001 0.000 0.292 320 I C -0.429 175.609 176.117 -0.132 0.000 0.999 320 I CA -0.319 60.988 61.300 0.012 0.000 1.310 320 I CB 1.216 39.220 38.000 0.005 0.000 1.404 320 I HN 0.462 nan 8.210 nan 0.000 0.496 321 W N 3.701 124.986 121.300 -0.026 0.000 2.632 321 W HA 0.416 5.075 4.660 -0.001 0.000 0.328 321 W C -0.194 176.319 176.519 -0.011 0.000 1.044 321 W CA -0.557 56.770 57.345 -0.029 0.000 1.225 321 W CB 1.665 31.085 29.460 -0.068 0.000 1.396 321 W HN 0.219 nan 8.180 nan 0.000 0.499 322 T N 4.613 119.283 114.554 0.192 0.000 2.743 322 T HA 0.472 4.821 4.350 -0.001 0.000 0.293 322 T C -0.634 174.158 174.700 0.153 0.000 0.945 322 T CA -0.286 61.897 62.100 0.139 0.000 1.030 322 T CB 0.390 69.303 68.868 0.075 0.000 0.912 322 T HN 0.319 nan 8.240 nan 0.000 0.483 323 I N 3.310 123.963 120.570 0.138 0.000 2.418 323 I HA 0.358 4.527 4.170 -0.001 0.000 0.287 323 I C -0.544 175.624 176.117 0.084 0.000 1.008 323 I CA -0.417 60.943 61.300 0.101 0.000 1.104 323 I CB 1.314 39.353 38.000 0.066 0.000 1.264 323 I HN 0.513 nan 8.210 nan 0.000 0.438 324 T N 8.104 122.682 114.554 0.040 0.000 2.772 324 T HA 0.523 4.873 4.350 -0.001 0.000 0.288 324 T C -0.148 174.537 174.700 -0.024 0.000 0.994 324 T CA -0.272 61.835 62.100 0.012 0.000 0.951 324 T CB 0.666 69.541 68.868 0.010 0.000 0.933 324 T HN 0.309 nan 8.240 nan 0.000 0.447 325 I N 4.243 124.776 120.570 -0.061 0.000 2.331 325 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 325 I C 0.615 176.714 176.117 -0.030 0.000 0.998 325 I CA -1.037 60.192 61.300 -0.118 0.000 1.267 325 I CB 0.918 38.742 38.000 -0.292 0.000 1.386 325 I HN 0.616 nan 8.210 nan 0.000 0.476 326 D N 4.366 124.769 120.400 0.005 0.000 2.414 326 D HA 0.037 4.677 4.640 -0.001 0.000 0.259 326 D C 0.578 176.897 176.300 0.031 0.000 1.269 326 D CA -0.341 53.671 54.000 0.020 0.000 1.028 326 D CB 0.658 41.475 40.800 0.029 0.000 1.093 326 D HN 0.472 nan 8.370 nan 0.000 0.545 327 E N -1.180 119.039 120.200 0.031 0.000 2.418 327 E HA -0.059 4.290 4.350 -0.001 0.000 0.197 327 E C 0.412 177.041 176.600 0.049 0.000 1.026 327 E CA 0.756 57.178 56.400 0.036 0.000 0.862 327 E CB 0.027 29.743 29.700 0.027 0.000 0.799 327 E HN 0.332 nan 8.360 nan 0.000 0.518 328 Q N -1.183 118.649 119.800 0.053 0.000 2.214 328 Q HA 0.376 4.715 4.340 -0.001 0.000 0.168 328 Q C 1.457 177.517 176.000 0.101 0.000 1.047 328 Q CA 0.421 56.261 55.803 0.062 0.000 1.102 328 Q CB -0.038 28.730 28.738 0.049 0.000 1.458 328 Q HN 0.175 nan 8.270 nan 0.000 0.561 329 G N -0.359 108.512 108.800 0.118 0.000 2.956 329 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.207 329 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.207 329 G C -0.037 175.037 174.900 0.290 0.000 1.162 329 G CA 0.029 45.257 45.100 0.214 0.000 0.796 329 G HN 0.148 nan 8.290 nan 0.000 0.527 330 K N 1.054 121.562 120.400 0.180 0.000 2.248 330 K HA 0.584 4.904 4.320 -0.001 0.000 0.281 330 K C -0.316 176.374 176.600 0.150 0.000 1.054 330 K CA -0.564 55.822 56.287 0.165 0.000 0.903 330 K CB 0.954 33.508 32.500 0.091 0.000 1.077 330 K HN 0.027 nan 8.250 nan 0.000 0.474 331 A N 2.966 125.908 122.820 0.203 0.000 2.290 331 A HA 0.332 4.651 4.320 -0.001 0.000 0.310 331 A C -0.249 177.390 177.584 0.092 0.000 1.202 331 A CA -0.630 51.482 52.037 0.126 0.000 0.837 331 A CB 0.693 19.839 19.000 0.243 0.000 1.139 331 A HN 0.776 nan 8.150 nan 0.000 0.509 332 T N -0.152 114.439 114.554 0.061 0.000 2.767 332 T HA 0.615 4.964 4.350 -0.001 0.000 0.284 332 T C -0.527 174.220 174.700 0.079 0.000 0.973 332 T CA -0.582 61.557 62.100 0.065 0.000 0.996 332 T CB 0.897 69.795 68.868 0.050 0.000 0.927 332 T HN 0.493 nan 8.240 nan 0.000 0.456 333 V N 3.706 123.683 119.914 0.105 0.000 2.540 333 V HA 0.671 4.791 4.120 -0.001 0.000 0.302 333 V C -0.073 176.154 176.094 0.222 0.000 1.035 333 V CA -0.630 61.766 62.300 0.161 0.000 0.873 333 V CB 2.116 34.019 31.823 0.133 0.000 0.992 333 V HN 1.163 nan 8.190 nan 0.000 0.428 334 T N 4.193 118.895 114.554 0.246 0.000 2.921 334 T HA 0.375 4.724 4.350 -0.001 0.000 0.297 334 T C -0.589 174.142 174.700 0.053 0.000 1.013 334 T CA -0.712 61.476 62.100 0.148 0.000 0.990 334 T CB 1.780 70.688 68.868 0.066 0.000 1.023 334 T HN 0.601 nan 8.240 nan 0.000 0.447 335 K N 1.940 122.217 120.400 -0.206 0.000 2.312 335 K HA 0.585 4.904 4.320 -0.001 0.000 0.287 335 K C 0.265 176.642 176.600 -0.372 0.000 1.062 335 K CA 0.184 56.068 56.287 -0.673 0.000 0.934 335 K CB 0.119 32.047 32.500 -0.954 0.000 1.027 335 K HN 0.969 nan 8.250 nan 0.000 0.478 336 G N 1.585 110.189 108.800 -0.326 0.000 2.326 336 G HA2 0.318 4.277 3.960 -0.001 0.000 0.413 336 G HA3 0.318 4.277 3.960 -0.001 0.000 0.413 336 G C -1.616 173.228 174.900 -0.093 0.000 1.444 336 G CA -0.478 44.518 45.100 -0.172 0.000 1.002 336 G HN 0.739 nan 8.290 nan 0.000 0.649 344 A N 0.825 123.655 122.820 0.017 0.000 2.771 344 A HA 0.833 5.152 4.320 -0.001 0.000 0.301 344 A C -0.225 177.448 177.584 0.148 0.000 1.194 344 A CA 0.040 52.110 52.037 0.055 0.000 0.837 344 A CB 0.201 19.177 19.000 -0.040 0.000 1.438 344 A HN 1.640 nan 8.150 nan 0.000 0.436 345 A N 1.849 124.748 122.820 0.132 0.000 2.301 345 A HA 0.784 5.103 4.320 -0.001 0.000 0.298 345 A C -0.693 177.002 177.584 0.186 0.000 1.185 345 A CA -0.121 52.008 52.037 0.153 0.000 0.830 345 A CB 0.333 19.398 19.000 0.108 0.000 1.112 345 A HN 0.819 nan 8.150 nan 0.000 0.508 346 L N 1.519 122.892 121.223 0.251 0.000 2.354 346 L HA 0.673 5.012 4.340 -0.001 0.000 0.264 346 L C -0.049 177.038 176.870 0.362 0.000 1.008 346 L CA -0.382 54.626 54.840 0.279 0.000 0.819 346 L CB 2.075 44.359 42.059 0.374 0.000 1.339 346 L HN 0.825 nan 8.230 nan 0.000 0.420 347 K N 1.567 122.116 120.400 0.249 0.000 2.501 347 K HA 0.929 5.249 4.320 -0.001 0.000 0.252 347 K C -1.786 174.837 176.600 0.039 0.000 0.934 347 K CA -0.406 56.035 56.287 0.256 0.000 0.797 347 K CB 2.335 34.922 32.500 0.145 0.000 1.270 347 K HN 0.774 nan 8.250 nan 0.000 0.431 348 A N 2.354 125.205 122.820 0.051 0.000 2.586 348 A HA 0.392 4.711 4.320 -0.001 0.000 0.291 348 A C -1.911 175.619 177.584 -0.089 0.000 1.062 348 A CA -0.872 50.957 52.037 -0.347 0.000 0.666 348 A CB 1.050 19.306 19.000 -1.240 0.000 1.281 348 A HN 0.871 nan 8.150 nan 0.000 0.421 349 D N 0.010 120.340 120.400 -0.118 0.000 2.354 349 D HA 0.323 4.963 4.640 -0.001 0.000 0.247 349 D C 0.972 177.329 176.300 0.096 0.000 1.138 349 D CA -0.530 53.487 54.000 0.029 0.000 0.958 349 D CB 0.545 41.339 40.800 -0.009 0.000 1.144 349 D HN 0.393 nan 8.370 nan 0.000 0.458 350 I N 0.374 121.036 120.570 0.154 0.000 2.248 350 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 350 I C 1.999 178.155 176.117 0.065 0.000 1.107 350 I CA 1.785 63.177 61.300 0.154 0.000 1.373 350 I CB -0.468 37.549 38.000 0.030 0.000 1.055 350 I HN 0.380 nan 8.210 nan 0.000 0.418 351 Q N -0.424 119.379 119.800 0.005 0.000 2.077 351 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 351 Q C 2.205 178.181 176.000 -0.039 0.000 0.989 351 Q CA 2.883 58.674 55.803 -0.019 0.000 0.853 351 Q CB -0.746 27.982 28.738 -0.017 0.000 0.907 351 Q HN 0.489 nan 8.270 nan 0.000 0.418 352 T N -0.865 113.625 114.554 -0.106 0.000 2.896 352 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 352 T C 1.108 175.672 174.700 -0.228 0.000 1.050 352 T CA 0.813 62.790 62.100 -0.204 0.000 1.140 352 T CB -0.331 68.329 68.868 -0.345 0.000 0.877 352 T HN 0.402 nan 8.240 nan 0.000 0.457 353 W N 1.593 122.848 121.300 -0.074 0.000 2.363 353 W HA -0.120 4.539 4.660 -0.001 0.000 0.296 353 W C 2.713 179.207 176.519 -0.041 0.000 1.212 353 W CA 0.723 58.021 57.345 -0.079 0.000 1.260 353 W CB -0.718 28.762 29.460 0.034 0.000 1.131 353 W HN 0.142 nan 8.180 nan 0.000 0.530 354 T N 0.092 114.725 114.554 0.132 0.000 2.708 354 T HA -0.255 4.094 4.350 -0.001 0.000 0.266 354 T C 1.588 176.302 174.700 0.023 0.000 1.037 354 T CA 1.603 63.708 62.100 0.009 0.000 1.146 354 T CB -0.440 68.386 68.868 -0.070 0.000 0.865 354 T HN 0.239 nan 8.240 nan 0.000 0.435 355 Q N 0.071 119.877 119.800 0.011 0.000 2.170 355 Q HA -0.025 4.315 4.340 -0.001 0.000 0.203 355 Q C 2.325 178.367 176.000 0.069 0.000 0.976 355 Q CA 0.927 56.766 55.803 0.060 0.000 0.858 355 Q CB -0.281 28.517 28.738 0.100 0.000 0.907 355 Q HN 0.343 nan 8.270 nan 0.000 0.433 356 L N -0.523 120.684 121.223 -0.026 0.000 2.023 356 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 356 L C 1.801 178.655 176.870 -0.027 0.000 1.073 356 L CA 1.658 56.431 54.840 -0.112 0.000 0.745 356 L CB -0.300 41.562 42.059 -0.328 0.000 0.900 356 L HN 0.090 nan 8.230 nan 0.000 0.435 357 F N -1.610 118.431 119.950 0.152 0.000 2.259 357 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 357 F C 1.931 177.980 175.800 0.415 0.000 1.088 357 F CA 0.113 58.228 58.000 0.192 0.000 1.358 357 F CB -0.101 38.956 39.000 0.095 0.000 1.040 357 F HN 0.074 nan 8.300 nan 0.000 0.505 358 L N -0.314 121.165 121.223 0.427 0.000 2.376 358 L HA 0.148 4.487 4.340 -0.001 0.000 0.219 358 L C 1.916 179.079 176.870 0.488 0.000 1.133 358 L CA 1.272 56.378 54.840 0.445 0.000 0.816 358 L CB -1.321 40.840 42.059 0.170 0.000 0.933 358 L HN 0.324 nan 8.230 nan 0.000 0.449 359 G N -2.301 106.704 108.800 0.342 0.000 2.141 359 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.231 359 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.231 359 G C 0.900 175.909 174.900 0.181 0.000 0.984 359 G CA 0.401 45.647 45.100 0.243 0.000 0.660 359 G HN 0.335 nan 8.290 nan 0.000 0.525 360 Y N 1.217 121.532 120.300 0.024 0.000 2.243 360 Y HA 0.331 4.880 4.550 -0.001 0.000 0.293 360 Y C 1.494 177.385 175.900 -0.016 0.000 1.124 360 Y CA 1.462 59.546 58.100 -0.027 0.000 1.159 360 Y CB 0.282 38.691 38.460 -0.085 0.000 1.008 360 Y HN 0.251 nan 8.280 nan 0.000 0.527 361 R N 0.311 120.798 120.500 -0.022 0.000 2.807 361 R HA 0.354 4.693 4.340 -0.001 0.000 0.276 361 R C -0.071 176.208 176.300 -0.035 0.000 0.979 361 R CA -0.275 55.766 56.100 -0.097 0.000 0.928 361 R CB 1.293 31.556 30.300 -0.061 0.000 1.191 361 R HN 0.198 nan 8.270 nan 0.000 0.471 362 S N 0.142 115.818 115.700 -0.040 0.000 2.589 362 S HA 0.193 4.663 4.470 -0.001 0.000 0.265 362 S C 1.367 175.948 174.600 -0.033 0.000 1.342 362 S CA -0.108 58.077 58.200 -0.025 0.000 1.005 362 S CB 1.060 64.245 63.200 -0.026 0.000 0.909 362 S HN 0.698 nan 8.310 nan 0.000 0.555 363 A N 0.867 123.665 122.820 -0.037 0.000 1.933 363 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 363 A C 2.030 179.597 177.584 -0.027 0.000 1.175 363 A CA 1.739 53.744 52.037 -0.052 0.000 0.628 363 A CB -1.098 17.878 19.000 -0.039 0.000 0.814 363 A HN 0.863 nan 8.150 nan 0.000 0.444 364 E N -0.607 119.586 120.200 -0.012 0.000 2.058 364 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 364 E C 2.136 178.745 176.600 0.015 0.000 0.997 364 E CA 1.876 58.275 56.400 -0.002 0.000 0.801 364 E CB -0.619 29.070 29.700 -0.018 0.000 0.746 364 E HN 0.555 nan 8.360 nan 0.000 0.450 365 T N 0.441 115.004 114.554 0.014 0.000 2.770 365 T HA -0.026 4.323 4.350 -0.001 0.000 0.263 365 T C 1.832 176.630 174.700 0.164 0.000 1.039 365 T CA 0.766 62.913 62.100 0.078 0.000 1.142 365 T CB -0.203 68.712 68.868 0.079 0.000 0.868 365 T HN 0.041 nan 8.240 nan 0.000 0.435 366 L N 0.763 122.031 121.223 0.075 0.000 2.093 366 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 366 L C 2.820 179.696 176.870 0.011 0.000 1.085 366 L CA 0.927 55.789 54.840 0.038 0.000 0.755 366 L CB -0.517 41.497 42.059 -0.074 0.000 0.904 366 L HN 0.263 nan 8.230 nan 0.000 0.435 367 S N -0.280 115.416 115.700 -0.006 0.000 2.382 367 S HA -0.215 4.254 4.470 -0.001 0.000 0.228 367 S C 1.961 176.549 174.600 -0.020 0.000 1.027 367 S CA 1.160 59.347 58.200 -0.022 0.000 0.991 367 S CB -0.290 62.904 63.200 -0.011 0.000 0.823 367 S HN 0.420 nan 8.310 nan 0.000 0.469 368 F N 1.072 120.930 119.950 -0.152 0.000 2.113 368 F HA 0.025 4.552 4.527 -0.001 0.000 0.297 368 F C 1.284 176.895 175.800 -0.315 0.000 1.103 368 F CA 1.256 59.092 58.000 -0.274 0.000 1.248 368 F CB -0.416 38.332 39.000 -0.419 0.000 0.999 368 F HN 0.233 nan 8.300 nan 0.000 0.475 369 Y N 1.577 121.920 120.300 0.071 0.000 2.488 369 Y HA 0.101 4.651 4.550 -0.001 0.000 0.319 369 Y C 0.686 176.527 175.900 -0.098 0.000 1.212 369 Y CA 0.293 58.376 58.100 -0.028 0.000 1.273 369 Y CB -1.393 37.112 38.460 0.076 0.000 1.074 369 Y HN 0.253 nan 8.280 nan 0.000 0.503 370 E N -1.285 118.885 120.200 -0.051 0.000 2.722 370 E HA -0.334 4.016 4.350 -0.001 0.000 0.265 370 E C 1.307 177.878 176.600 -0.048 0.000 1.081 370 E CA 0.423 56.782 56.400 -0.069 0.000 0.781 370 E CB -0.845 28.803 29.700 -0.086 0.000 1.372 370 E HN 0.596 nan 8.360 nan 0.000 0.423 371 R N -0.245 120.232 120.500 -0.039 0.000 2.128 371 R HA 0.097 4.436 4.340 -0.001 0.000 0.211 371 R C 0.818 177.007 176.300 -0.184 0.000 1.067 371 R CA 0.278 56.326 56.100 -0.087 0.000 1.010 371 R CB 0.174 30.437 30.300 -0.062 0.000 0.922 371 R HN 0.005 nan 8.270 nan 0.000 0.457 372 L N 2.501 123.604 121.223 -0.200 0.000 2.268 372 L HA 0.203 4.542 4.340 -0.001 0.000 0.289 372 L C -0.811 175.963 176.870 -0.160 0.000 1.064 372 L CA 0.036 54.705 54.840 -0.285 0.000 0.824 372 L CB 1.066 42.941 42.059 -0.307 0.000 1.202 372 L HN -0.037 nan 8.230 nan 0.000 0.433 373 Q N 3.201 122.926 119.800 -0.125 0.000 2.230 373 Q HA 0.808 5.147 4.340 -0.001 0.000 0.248 373 Q C 0.104 176.098 176.000 -0.010 0.000 0.915 373 Q CA 0.210 55.980 55.803 -0.054 0.000 0.900 373 Q CB 1.729 30.448 28.738 -0.031 0.000 1.229 373 Q HN 0.994 nan 8.270 nan 0.000 0.439 374 G N 1.350 110.152 108.800 0.003 0.000 2.355 374 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.619 374 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.619 374 G C -1.592 173.322 174.900 0.024 0.000 1.337 374 G CA -1.072 44.047 45.100 0.032 0.000 0.993 374 G HN 0.617 nan 8.290 nan 0.000 0.599 375 D N 0.566 120.988 120.400 0.036 0.000 2.487 375 D HA 0.380 5.019 4.640 -0.001 0.000 0.243 375 D C 1.657 177.976 176.300 0.033 0.000 1.154 375 D CA 0.866 54.883 54.000 0.030 0.000 0.876 375 D CB 1.367 42.189 40.800 0.037 0.000 1.161 375 D HN 0.925 nan 8.370 nan 0.000 0.478 376 A N 3.581 126.412 122.820 0.019 0.000 1.972 376 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 376 A C 2.185 179.789 177.584 0.034 0.000 1.169 376 A CA 1.649 53.698 52.037 0.019 0.000 0.635 376 A CB -0.391 18.616 19.000 0.011 0.000 0.810 376 A HN 0.680 nan 8.150 nan 0.000 0.446 377 T N 0.435 115.012 114.554 0.038 0.000 2.720 377 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 377 T C 1.734 176.480 174.700 0.076 0.000 1.037 377 T CA 1.531 63.659 62.100 0.047 0.000 1.144 377 T CB -0.276 68.614 68.868 0.037 0.000 0.864 377 T HN 0.346 nan 8.240 nan 0.000 0.444 378 I N 1.369 121.995 120.570 0.094 0.000 2.353 378 I HA -0.022 4.147 4.170 -0.001 0.000 0.248 378 I C 2.863 179.087 176.117 0.179 0.000 1.119 378 I CA 0.802 62.201 61.300 0.165 0.000 1.417 378 I CB -1.634 36.467 38.000 0.169 0.000 1.078 378 I HN 0.169 nan 8.210 nan 0.000 0.421 379 A N 0.451 123.331 122.820 0.101 0.000 1.902 379 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 379 A C 2.281 179.892 177.584 0.045 0.000 1.181 379 A CA 1.447 53.514 52.037 0.051 0.000 0.623 379 A CB -0.594 18.411 19.000 0.008 0.000 0.818 379 A HN 0.466 nan 8.150 nan 0.000 0.443 380 Q N -0.650 119.183 119.800 0.055 0.000 2.050 380 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 380 Q C 2.414 178.461 176.000 0.078 0.000 0.980 380 Q CA 1.643 57.477 55.803 0.052 0.000 0.840 380 Q CB -0.210 28.556 28.738 0.047 0.000 0.898 380 Q HN 0.584 nan 8.270 nan 0.000 0.424 381 R N 0.128 120.700 120.500 0.120 0.000 2.083 381 R HA -0.168 4.171 4.340 -0.001 0.000 0.237 381 R C 2.332 178.749 176.300 0.195 0.000 1.137 381 R CA 1.159 57.364 56.100 0.175 0.000 0.951 381 R CB -0.555 29.884 30.300 0.233 0.000 0.851 381 R HN 0.203 nan 8.270 nan 0.000 0.434 382 L N 0.602 121.893 121.223 0.114 0.000 2.017 382 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 382 L C 2.218 179.093 176.870 0.009 0.000 1.073 382 L CA 2.188 56.936 54.840 -0.154 0.000 0.745 382 L CB -1.135 40.702 42.059 -0.371 0.000 0.894 382 L HN 0.204 nan 8.230 nan 0.000 0.432 383 G N -1.560 107.256 108.800 0.027 0.000 2.450 383 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.220 383 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.220 383 G C 1.512 176.465 174.900 0.088 0.000 1.130 383 G CA 0.865 45.994 45.100 0.048 0.000 0.760 383 G HN 0.471 nan 8.290 nan 0.000 0.557 384 Q N 0.134 119.990 119.800 0.093 0.000 2.234 384 Q HA -0.039 4.300 4.340 -0.001 0.000 0.206 384 Q C 2.395 178.479 176.000 0.141 0.000 0.980 384 Q CA 0.997 56.860 55.803 0.101 0.000 0.869 384 Q CB -0.013 28.782 28.738 0.096 0.000 0.912 384 Q HN 0.269 nan 8.270 nan 0.000 0.436 385 R N -0.588 120.027 120.500 0.192 0.000 2.297 385 R HA 0.195 4.534 4.340 -0.001 0.000 0.197 385 R C 0.217 176.777 176.300 0.432 0.000 0.943 385 R CA 0.093 56.370 56.100 0.295 0.000 1.038 385 R CB -0.288 30.190 30.300 0.297 0.000 0.957 385 R HN 0.279 nan 8.270 nan 0.000 0.484 386 L N 0.481 121.910 121.223 0.343 0.000 2.439 386 L HA 0.175 4.514 4.340 -0.001 0.000 0.261 386 L C 0.731 177.731 176.870 0.216 0.000 1.153 386 L CA -0.667 54.405 54.840 0.387 0.000 0.808 386 L CB 0.683 42.915 42.059 0.289 0.000 1.126 386 L HN -0.249 nan 8.230 nan 0.000 0.460 387 V N 1.639 121.650 119.914 0.163 0.000 2.928 387 V HA -0.086 4.033 4.120 -0.001 0.000 0.307 387 V C 0.005 176.039 176.094 -0.100 0.000 1.105 387 V CA 0.255 62.447 62.300 -0.180 0.000 1.223 387 V CB 0.881 32.409 31.823 -0.491 0.000 0.930 387 V HN 0.713 nan 8.190 nan 0.000 0.499 388 K N 3.679 123.998 120.400 -0.135 0.000 2.207 388 K HA 0.887 5.206 4.320 -0.001 0.000 0.255 388 K C 0.049 176.656 176.600 0.010 0.000 0.941 388 K CA 0.142 56.412 56.287 -0.029 0.000 0.825 388 K CB 1.478 33.971 32.500 -0.011 0.000 1.119 388 K HN 1.228 nan 8.250 nan 0.000 0.430 392 I N 1.641 122.464 120.570 0.422 0.000 2.436 392 I HA 0.525 4.694 4.170 -0.001 0.000 0.289 392 I C -0.961 175.322 176.117 0.277 0.000 1.010 392 I CA -0.946 60.556 61.300 0.338 0.000 1.098 392 I CB 2.061 40.143 38.000 0.136 0.000 1.266 392 I HN 0.198 nan 8.210 nan 0.000 0.434 393 L N 6.528 127.798 121.223 0.078 0.000 2.349 393 L HA 0.458 4.798 4.340 -0.001 0.000 0.278 393 L C -0.267 176.644 176.870 0.068 0.000 0.996 393 L CA 0.253 54.996 54.840 -0.161 0.000 0.825 393 L CB 1.297 42.774 42.059 -0.970 0.000 1.243 393 L HN 0.557 nan 8.230 nan 0.000 0.412 394 E N 3.270 123.552 120.200 0.138 0.000 3.385 394 E HA 0.273 4.622 4.350 -0.001 0.000 0.206 394 E C -1.139 175.567 176.600 0.175 0.000 0.997 394 E CA -0.102 56.393 56.400 0.159 0.000 1.278 394 E CB 0.711 30.539 29.700 0.213 0.000 1.165 394 E HN 0.686 nan 8.360 nan 0.000 0.452 395 D N -0.046 120.467 120.400 0.188 0.000 2.547 395 D HA 0.326 4.965 4.640 -0.001 0.000 0.231 395 D C -1.561 174.873 176.300 0.223 0.000 1.099 395 D CA -0.537 53.610 54.000 0.245 0.000 0.901 395 D CB 1.765 42.756 40.800 0.318 0.000 1.478 395 D HN -0.020 nan 8.370 nan 0.000 0.471 396 Y N 1.880 122.261 120.300 0.135 0.000 2.391 396 Y HA 0.619 5.169 4.550 -0.001 0.000 0.341 396 Y C -1.704 174.281 175.900 0.142 0.000 0.965 396 Y CA -0.959 57.129 58.100 -0.020 0.000 1.067 396 Y CB 0.681 39.186 38.460 0.075 0.000 1.199 396 Y HN 0.411 nan 8.280 nan 0.000 0.450 397 F N 0.000 119.610 119.950 -0.567 0.000 2.286 397 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 397 F CA 0.000 57.804 58.000 -0.327 0.000 1.383 397 F CB 0.000 39.056 39.000 0.093 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574