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 3h4p_1_C DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.115 176.117 -0.004 0.000 1.063 13 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 13 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 14 T N 0.935 115.490 114.554 0.002 0.000 3.538 14 T HA 0.545 4.895 4.350 0.000 0.000 0.204 14 T C 0.473 175.205 174.700 0.053 0.000 0.870 14 T CA 1.008 63.123 62.100 0.024 0.000 1.727 14 T CB 0.657 69.539 68.868 0.023 0.000 1.685 14 T HN 0.194 nan 8.240 nan 0.000 0.454 15 V N -1.432 118.522 119.914 0.066 0.000 3.298 15 V HA 0.738 4.858 4.120 0.000 0.000 0.276 15 V C -1.948 174.224 176.094 0.131 0.000 1.699 15 V CA -1.477 60.860 62.300 0.061 0.000 1.039 15 V CB 1.945 33.851 31.823 0.139 0.000 1.243 15 V HN 0.503 nan 8.190 nan 0.000 0.472 16 F N 0.609 120.480 119.950 -0.131 0.000 2.688 16 F HA 0.730 5.257 4.527 0.000 0.000 0.308 16 F C 0.111 175.807 175.800 -0.174 0.000 1.117 16 F CA 0.421 58.362 58.000 -0.098 0.000 0.976 16 F CB 2.080 41.035 39.000 -0.075 0.000 1.291 16 F HN 1.139 nan 8.300 nan 0.000 0.439 17 S N 3.575 118.967 115.700 -0.513 0.000 2.614 17 S HA 0.485 4.955 4.470 0.000 0.000 0.265 17 S C -2.248 172.325 174.600 -0.044 0.000 1.303 17 S CA -0.780 57.276 58.200 -0.240 0.000 1.000 17 S CB 1.315 64.374 63.200 -0.235 0.000 0.935 17 S HN 0.456 nan 8.310 nan 0.000 0.551 18 P HA 0.255 nan 4.420 nan 0.000 0.255 18 P C -0.931 176.398 177.300 0.049 0.000 1.248 18 P CA 0.265 63.387 63.100 0.036 0.000 0.807 18 P CB -0.141 31.581 31.700 0.036 0.000 1.150 19 E N -1.737 118.485 120.200 0.036 0.000 2.781 19 E HA 0.419 4.769 4.350 0.000 0.000 0.352 19 E C 0.653 177.259 176.600 0.011 0.000 1.075 19 E CA -0.128 56.294 56.400 0.036 0.000 0.863 19 E CB -0.447 29.268 29.700 0.026 0.000 1.410 19 E HN 0.049 nan 8.360 nan 0.000 0.393 20 G N 1.135 109.949 108.800 0.024 0.000 3.079 20 G HA2 -0.366 3.594 3.960 0.000 0.000 0.214 20 G HA3 -0.366 3.594 3.960 0.000 0.000 0.214 20 G C 0.744 175.564 174.900 -0.134 0.000 1.335 20 G CA 0.015 45.116 45.100 0.003 0.000 0.822 20 G HN 0.459 nan 8.290 nan 0.000 0.545 21 R N -0.077 120.325 120.500 -0.165 0.000 3.160 21 R HA 0.717 5.057 4.340 0.000 0.000 0.266 21 R C 0.143 176.185 176.300 -0.430 0.000 1.167 21 R CA 0.445 56.416 56.100 -0.217 0.000 1.124 21 R CB 0.055 30.266 30.300 -0.149 0.000 1.034 21 R HN 0.446 nan 8.270 nan 0.000 0.536 22 L N 0.194 121.221 121.223 -0.327 0.000 2.526 22 L HA 0.210 4.550 4.340 0.000 0.000 0.263 22 L C -0.338 176.476 176.870 -0.094 0.000 0.943 22 L CA -0.844 53.783 54.840 -0.355 0.000 0.859 22 L CB 1.309 43.161 42.059 -0.345 0.000 1.313 22 L HN 0.529 nan 8.230 nan 0.000 0.406 23 Y N 1.587 121.773 120.300 -0.190 0.000 2.229 23 Y HA -0.258 4.292 4.550 0.000 0.000 0.203 23 Y C 2.190 178.095 175.900 0.008 0.000 0.940 23 Y CA 1.584 59.653 58.100 -0.052 0.000 0.928 23 Y CB -0.268 38.266 38.460 0.123 0.000 0.947 23 Y HN 0.602 nan 8.280 nan 0.000 0.549 24 Q N -0.009 120.010 119.800 0.365 0.000 2.103 24 Q HA -0.235 4.105 4.340 0.000 0.000 0.213 24 Q C 2.379 178.471 176.000 0.154 0.000 1.008 24 Q CA 2.008 57.998 55.803 0.312 0.000 0.879 24 Q CB -1.362 27.490 28.738 0.191 0.000 0.946 24 Q HN 0.466 nan 8.270 nan 0.000 0.413 25 V N 1.228 121.183 119.914 0.068 0.000 2.262 25 V HA -0.374 3.746 4.120 0.000 0.000 0.254 25 V C 2.243 178.327 176.094 -0.017 0.000 1.050 25 V CA 2.708 65.017 62.300 0.016 0.000 1.080 25 V CB -0.791 31.021 31.823 -0.019 0.000 0.711 25 V HN 0.475 nan 8.190 nan 0.000 0.479 26 E N -1.467 118.661 120.200 -0.120 0.000 2.110 26 E HA -0.222 4.128 4.350 0.000 0.000 0.193 26 E C 2.096 178.626 176.600 -0.117 0.000 0.988 26 E CA 1.652 57.956 56.400 -0.161 0.000 0.804 26 E CB -0.252 29.284 29.700 -0.274 0.000 0.745 26 E HN 0.766 nan 8.360 nan 0.000 0.458 27 Y N 0.344 120.617 120.300 -0.045 0.000 2.207 27 Y HA -0.206 4.344 4.550 0.000 0.000 0.287 27 Y C 2.306 178.196 175.900 -0.016 0.000 1.156 27 Y CA 1.048 59.120 58.100 -0.047 0.000 1.182 27 Y CB -0.659 37.761 38.460 -0.067 0.000 0.979 27 Y HN 0.067 nan 8.280 nan 0.000 0.521 28 A N 0.054 122.959 122.820 0.141 0.000 1.968 28 A HA -0.135 4.185 4.320 0.000 0.000 0.217 28 A C 2.302 179.930 177.584 0.073 0.000 1.169 28 A CA 0.983 53.080 52.037 0.101 0.000 0.638 28 A CB -0.445 18.610 19.000 0.091 0.000 0.812 28 A HN 0.364 nan 8.150 nan 0.000 0.446 29 R N -0.005 120.523 120.500 0.047 0.000 2.103 29 R HA -0.177 4.163 4.340 0.000 0.000 0.234 29 R C 2.060 178.381 176.300 0.034 0.000 1.132 29 R CA 1.673 57.792 56.100 0.031 0.000 0.925 29 R CB -0.611 29.689 30.300 0.001 0.000 0.842 29 R HN 0.593 nan 8.270 nan 0.000 0.430 30 E N 0.533 120.752 120.200 0.032 0.000 2.113 30 E HA -0.318 4.032 4.350 0.000 0.000 0.210 30 E C 2.043 178.665 176.600 0.037 0.000 1.040 30 E CA 1.669 58.089 56.400 0.033 0.000 0.847 30 E CB -0.430 29.299 29.700 0.049 0.000 0.755 30 E HN 0.440 nan 8.360 nan 0.000 0.459 31 A N 1.134 123.984 122.820 0.050 0.000 1.954 31 A HA -0.248 4.072 4.320 0.000 0.000 0.222 31 A C 2.633 180.242 177.584 0.040 0.000 1.199 31 A CA 2.210 54.276 52.037 0.048 0.000 0.657 31 A CB -0.945 18.092 19.000 0.061 0.000 0.823 31 A HN 0.178 nan 8.150 nan 0.000 0.463 32 V N -0.340 119.599 119.914 0.041 0.000 2.244 32 V HA -0.208 3.912 4.120 0.000 0.000 0.244 32 V C 2.571 178.677 176.094 0.019 0.000 1.042 32 V CA 2.131 64.451 62.300 0.033 0.000 1.006 32 V CB -0.649 31.195 31.823 0.036 0.000 0.641 32 V HN 0.678 nan 8.190 nan 0.000 0.446 33 R N -0.504 120.006 120.500 0.016 0.000 2.355 33 R HA -0.170 4.170 4.340 0.000 0.000 0.219 33 R C 2.231 178.535 176.300 0.006 0.000 1.107 33 R CA 1.375 57.480 56.100 0.007 0.000 1.021 33 R CB -0.098 30.205 30.300 0.005 0.000 0.852 33 R HN 0.388 nan 8.270 nan 0.000 0.475 34 R N -0.838 119.669 120.500 0.012 0.000 2.225 34 R HA 0.110 4.450 4.340 0.000 0.000 0.194 34 R C 0.971 177.276 176.300 0.009 0.000 0.957 34 R CA 0.497 56.603 56.100 0.010 0.000 1.042 34 R CB 0.198 30.507 30.300 0.015 0.000 1.004 34 R HN 0.203 nan 8.270 nan 0.000 0.509 35 G N -0.001 108.806 108.800 0.012 0.000 2.593 35 G HA2 -0.079 3.881 3.960 0.000 0.000 0.279 35 G HA3 -0.079 3.881 3.960 0.000 0.000 0.279 35 G C -0.207 174.693 174.900 0.000 0.000 1.329 35 G CA 0.097 45.203 45.100 0.010 0.000 1.036 35 G HN 0.323 nan 8.290 nan 0.000 0.555 36 T N -2.777 111.775 114.554 -0.004 0.000 2.899 36 T HA 0.414 4.764 4.350 0.000 0.000 0.295 36 T C 0.723 175.412 174.700 -0.019 0.000 1.033 36 T CA 0.337 62.429 62.100 -0.013 0.000 1.084 36 T CB 1.089 69.946 68.868 -0.018 0.000 0.979 36 T HN 0.755 nan 8.240 nan 0.000 0.532 37 T N 0.663 115.202 114.554 -0.024 0.000 2.828 37 T HA 0.570 4.920 4.350 0.000 0.000 0.290 37 T C -0.275 174.401 174.700 -0.039 0.000 1.019 37 T CA -0.092 61.990 62.100 -0.031 0.000 1.031 37 T CB 0.064 68.913 68.868 -0.031 0.000 1.001 37 T HN 1.464 nan 8.240 nan 0.000 0.531 38 A N 2.822 125.614 122.820 -0.047 0.000 2.565 38 A HA 0.627 4.947 4.320 0.000 0.000 0.298 38 A C -1.159 176.385 177.584 -0.068 0.000 1.062 38 A CA -0.774 51.231 52.037 -0.054 0.000 0.723 38 A CB 0.932 19.901 19.000 -0.051 0.000 1.282 38 A HN 0.833 nan 8.150 nan 0.000 0.400 39 I N 1.521 122.050 120.570 -0.069 0.000 2.530 39 I HA 0.683 4.853 4.170 0.000 0.000 0.297 39 I C 0.608 176.677 176.117 -0.080 0.000 1.011 39 I CA -0.728 60.521 61.300 -0.086 0.000 1.107 39 I CB 2.505 40.458 38.000 -0.079 0.000 1.285 39 I HN 0.806 nan 8.210 nan 0.000 0.436 40 G N 6.298 115.038 108.800 -0.100 0.000 2.566 40 G HA2 0.814 4.774 3.960 0.000 0.000 0.311 40 G HA3 0.814 4.774 3.960 0.000 0.000 0.311 40 G C -1.149 173.690 174.900 -0.103 0.000 1.322 40 G CA -0.397 44.655 45.100 -0.081 0.000 0.969 40 G HN 0.459 nan 8.290 nan 0.000 0.490 41 I N 1.293 121.818 120.570 -0.075 0.000 2.582 41 I HA 0.565 4.735 4.170 0.000 0.000 0.292 41 I C 0.651 176.746 176.117 -0.037 0.000 1.066 41 I CA -0.945 60.306 61.300 -0.081 0.000 1.053 41 I CB 2.248 40.228 38.000 -0.032 0.000 1.241 41 I HN 0.636 nan 8.210 nan 0.000 0.421 42 A N 3.970 126.767 122.820 -0.037 0.000 2.529 42 A HA 0.844 5.164 4.320 0.000 0.000 0.269 42 A C 0.343 177.993 177.584 0.110 0.000 1.509 42 A CA 0.398 52.444 52.037 0.015 0.000 0.857 42 A CB 0.366 19.366 19.000 -0.000 0.000 1.531 42 A HN 1.133 nan 8.150 nan 0.000 0.541 43 C N -4.096 115.264 119.300 0.100 0.000 2.794 43 C HA 0.558 5.018 4.460 0.000 0.000 0.306 43 C C 0.480 175.497 174.990 0.044 0.000 5.339 43 C CA 0.276 59.353 59.018 0.097 0.000 1.384 43 C CB 0.328 28.107 27.740 0.064 0.000 5.952 43 C HN 0.915 nan 8.230 nan 0.000 0.387 44 K N 0.077 120.488 120.400 0.019 0.000 2.612 44 K HA 0.188 4.508 4.320 0.000 0.000 0.199 44 K C -0.436 176.166 176.600 0.003 0.000 1.520 44 K CA 0.687 56.978 56.287 0.007 0.000 1.039 44 K CB 0.336 32.834 32.500 -0.003 0.000 1.286 44 K HN 0.653 nan 8.250 nan 0.000 0.622 45 D N -0.047 120.355 120.400 0.004 0.000 2.469 45 D HA 0.264 4.904 4.640 0.000 0.000 0.213 45 D C 0.681 176.982 176.300 0.001 0.000 1.135 45 D CA 0.657 54.657 54.000 0.000 0.000 0.834 45 D CB 1.594 42.392 40.800 -0.003 0.000 1.009 45 D HN 0.368 nan 8.370 nan 0.000 0.507 46 G N -0.477 108.325 108.800 0.003 0.000 2.295 46 G HA2 0.263 4.223 3.960 0.000 0.000 0.155 46 G HA3 0.263 4.223 3.960 0.000 0.000 0.155 46 G C -1.802 173.096 174.900 -0.003 0.000 1.307 46 G CA -0.102 44.999 45.100 0.001 0.000 1.140 46 G HN 0.473 nan 8.290 nan 0.000 0.470 47 V N -0.705 119.204 119.914 -0.008 0.000 2.903 47 V HA 0.633 4.753 4.120 0.000 0.000 0.289 47 V C -1.405 174.677 176.094 -0.019 0.000 1.355 47 V CA -0.312 61.980 62.300 -0.013 0.000 0.953 47 V CB 1.610 33.418 31.823 -0.025 0.000 1.102 47 V HN 1.395 nan 8.190 nan 0.000 0.435 48 V N 6.958 126.858 119.914 -0.022 0.000 2.735 48 V HA 0.705 4.825 4.120 0.000 0.000 0.310 48 V C -0.738 175.336 176.094 -0.033 0.000 1.061 48 V CA -0.607 61.673 62.300 -0.033 0.000 0.913 48 V CB 1.760 33.559 31.823 -0.039 0.000 1.005 48 V HN 0.771 nan 8.190 nan 0.000 0.428 49 L N 2.737 123.940 121.223 -0.033 0.000 2.286 49 L HA 1.063 5.403 4.340 0.000 0.000 0.265 49 L C 0.020 176.866 176.870 -0.040 0.000 1.012 49 L CA -0.318 54.503 54.840 -0.032 0.000 0.818 49 L CB 1.977 44.029 42.059 -0.013 0.000 1.337 49 L HN 0.961 nan 8.230 nan 0.000 0.438 50 A N 0.415 123.209 122.820 -0.043 0.000 2.581 50 A HA 0.738 5.058 4.320 0.000 0.000 0.294 50 A C -2.065 175.489 177.584 -0.050 0.000 1.035 50 A CA -0.529 51.480 52.037 -0.046 0.000 0.684 50 A CB 1.058 20.032 19.000 -0.043 0.000 1.282 50 A HN 0.461 nan 8.150 nan 0.000 0.417 51 V N 0.599 120.483 119.914 -0.050 0.000 2.932 51 V HA 0.540 4.660 4.120 0.000 0.000 0.307 51 V C -1.017 175.051 176.094 -0.044 0.000 1.147 51 V CA -0.531 61.738 62.300 -0.052 0.000 0.951 51 V CB 2.144 33.928 31.823 -0.065 0.000 1.031 51 V HN 0.979 nan 8.190 nan 0.000 0.426 52 D N 3.090 123.467 120.400 -0.038 0.000 2.563 52 D HA 0.263 4.903 4.640 0.000 0.000 0.222 52 D C 0.568 176.850 176.300 -0.029 0.000 1.145 52 D CA -0.374 53.608 54.000 -0.031 0.000 1.001 52 D CB 0.157 40.940 40.800 -0.027 0.000 1.049 52 D HN 0.457 nan 8.370 nan 0.000 0.515 53 R N 1.522 122.003 120.500 -0.031 0.000 2.697 53 R HA 0.090 4.430 4.340 0.000 0.000 0.265 53 R C 0.669 176.957 176.300 -0.019 0.000 1.009 53 R CA 0.272 56.356 56.100 -0.026 0.000 1.099 53 R CB 0.560 30.844 30.300 -0.027 0.000 0.965 53 R HN 0.265 nan 8.270 nan 0.000 0.428 54 R N 2.731 123.223 120.500 -0.014 0.000 3.135 54 R HA 0.205 4.545 4.340 0.000 0.000 0.343 54 R C -0.424 175.872 176.300 -0.008 0.000 1.227 54 R CA -0.254 55.840 56.100 -0.011 0.000 1.227 54 R CB 0.076 30.370 30.300 -0.009 0.000 1.436 54 R HN 0.536 nan 8.270 nan 0.000 0.595 55 I N 1.592 122.157 120.570 -0.008 0.000 2.680 55 I HA -0.091 4.079 4.170 0.000 0.000 0.286 55 I C 1.701 177.815 176.117 -0.004 0.000 1.144 55 I CA 0.070 61.367 61.300 -0.006 0.000 1.370 55 I CB 0.543 38.540 38.000 -0.006 0.000 1.420 55 I HN 0.375 nan 8.210 nan 0.000 0.540 56 T N 1.588 116.140 114.554 -0.003 0.000 2.754 56 T HA -0.055 4.295 4.350 0.000 0.000 0.238 56 T C 1.123 175.822 174.700 -0.002 0.000 1.091 56 T CA 0.325 62.424 62.100 -0.002 0.000 1.358 56 T CB -0.293 68.574 68.868 -0.001 0.000 1.006 56 T HN 0.524 nan 8.240 nan 0.000 0.411 57 S N 2.031 117.731 115.700 -0.000 0.000 2.554 57 S HA 0.048 4.518 4.470 0.000 0.000 0.290 57 S C 0.340 174.940 174.600 0.000 0.000 1.309 57 S CA -0.393 57.807 58.200 0.000 0.000 1.047 57 S CB 0.181 63.382 63.200 0.001 0.000 0.828 57 S HN 0.638 nan 8.310 nan 0.000 0.509 58 K N 3.602 124.002 120.400 0.000 0.000 2.576 58 K HA 0.352 4.672 4.320 0.000 0.000 0.209 58 K C 0.095 176.696 176.600 0.001 0.000 1.049 58 K CA 0.085 56.372 56.287 0.000 0.000 1.140 58 K CB 0.046 32.545 32.500 -0.001 0.000 0.871 58 K HN 0.350 nan 8.250 nan 0.000 0.479 59 L N 0.418 121.642 121.223 0.002 0.000 2.607 59 L HA 0.157 4.497 4.340 0.000 0.000 0.228 59 L C -0.334 176.538 176.870 0.004 0.000 1.123 59 L CA 0.112 54.953 54.840 0.003 0.000 0.890 59 L CB 0.449 42.510 42.059 0.003 0.000 1.103 59 L HN 0.001 nan 8.230 nan 0.000 0.468 60 V N -0.398 119.519 119.914 0.004 0.000 2.334 60 V HA 0.236 4.356 4.120 0.000 0.000 0.281 60 V C 0.547 176.644 176.094 0.005 0.000 1.016 60 V CA -1.394 60.909 62.300 0.005 0.000 0.832 60 V CB 1.137 32.963 31.823 0.005 0.000 0.999 60 V HN 0.104 nan 8.190 nan 0.000 0.439 61 K N 3.556 123.960 120.400 0.007 0.000 2.440 61 K HA 0.075 4.395 4.320 0.000 0.000 0.275 61 K C 1.002 177.606 176.600 0.007 0.000 1.082 61 K CA 0.102 56.393 56.287 0.007 0.000 1.135 61 K CB 0.324 32.829 32.500 0.010 0.000 0.864 61 K HN 0.669 nan 8.250 nan 0.000 0.479 62 I N 4.158 124.730 120.570 0.004 0.000 2.916 62 I HA -0.224 3.946 4.170 0.000 0.000 0.267 62 I C 1.733 177.851 176.117 0.002 0.000 1.263 62 I CA 0.486 61.786 61.300 0.000 0.000 1.471 62 I CB -0.226 37.772 38.000 -0.003 0.000 1.089 62 I HN 0.498 nan 8.210 nan 0.000 0.468 63 R N 0.648 121.152 120.500 0.008 0.000 2.235 63 R HA -0.019 4.321 4.340 0.000 0.000 0.213 63 R C 2.321 178.633 176.300 0.020 0.000 1.059 63 R CA 1.249 57.357 56.100 0.014 0.000 0.997 63 R CB -0.958 29.352 30.300 0.017 0.000 0.884 63 R HN 0.482 nan 8.270 nan 0.000 0.462 64 S N 0.400 116.112 115.700 0.019 0.000 2.458 64 S HA 0.058 4.528 4.470 0.000 0.000 0.223 64 S C 1.218 175.835 174.600 0.028 0.000 1.019 64 S CA -0.296 57.921 58.200 0.029 0.000 0.937 64 S CB -0.225 62.991 63.200 0.025 0.000 0.788 64 S HN 0.306 nan 8.310 nan 0.000 0.511 65 I N 2.639 123.215 120.570 0.011 0.000 2.573 65 I HA 0.132 4.302 4.170 0.000 0.000 0.295 65 I C -0.526 175.575 176.117 -0.026 0.000 1.141 65 I CA 0.098 61.397 61.300 -0.001 0.000 1.364 65 I CB -0.075 37.919 38.000 -0.010 0.000 1.447 65 I HN 0.258 nan 8.210 nan 0.000 0.571 66 E N 6.558 126.750 120.200 -0.014 0.000 2.146 66 E HA 0.174 4.524 4.350 0.000 0.000 0.282 66 E C -0.033 176.392 176.600 -0.292 0.000 0.989 66 E CA -0.400 55.931 56.400 -0.117 0.000 0.799 66 E CB 1.502 31.256 29.700 0.090 0.000 1.088 66 E HN 0.445 nan 8.360 nan 0.000 0.397 67 K N 2.100 122.236 120.400 -0.439 0.000 2.567 67 K HA 0.196 4.516 4.320 0.000 0.000 0.218 67 K C -0.453 175.877 176.600 -0.450 0.000 1.440 67 K CA 0.148 56.222 56.287 -0.354 0.000 0.995 67 K CB 0.869 33.264 32.500 -0.175 0.000 1.186 67 K HN 0.473 nan 8.250 nan 0.000 0.593 68 I N -0.535 119.699 120.570 -0.560 0.000 2.499 68 I HA 0.531 4.701 4.170 0.000 0.000 0.288 68 I C -1.210 174.614 176.117 -0.488 0.000 1.048 68 I CA -0.755 60.304 61.300 -0.402 0.000 1.062 68 I CB 0.938 38.861 38.000 -0.127 0.000 1.238 68 I HN -0.239 nan 8.210 nan 0.000 0.426 69 F N 3.211 123.164 119.950 0.005 0.000 2.532 69 F HA 0.531 5.058 4.527 0.000 0.000 0.321 69 F C 0.644 176.387 175.800 -0.095 0.000 1.089 69 F CA -0.702 57.273 58.000 -0.041 0.000 0.926 69 F CB 1.816 40.786 39.000 -0.050 0.000 1.168 69 F HN 0.588 nan 8.300 nan 0.000 0.459 70 Q N 1.982 121.787 119.800 0.008 0.000 2.340 70 Q HA 0.345 4.685 4.340 0.000 0.000 0.249 70 Q C -0.084 175.859 176.000 -0.096 0.000 0.957 70 Q CA 0.044 55.711 55.803 -0.226 0.000 0.882 70 Q CB 0.770 29.196 28.738 -0.520 0.000 1.235 70 Q HN 0.648 nan 8.270 nan 0.000 0.439 71 I N 1.039 121.549 120.570 -0.099 0.000 4.471 71 I HA 0.337 4.507 4.170 0.000 0.000 0.326 71 I C -0.196 175.900 176.117 -0.034 0.000 1.300 71 I CA 0.425 61.691 61.300 -0.056 0.000 1.237 71 I CB 0.352 38.329 38.000 -0.039 0.000 1.195 71 I HN 0.626 nan 8.210 nan 0.000 0.427 72 D N -0.264 120.119 120.400 -0.029 0.000 2.755 72 D HA 0.091 4.731 4.640 0.000 0.000 0.277 72 D C -0.358 176.008 176.300 0.110 0.000 1.261 72 D CA -0.277 53.772 54.000 0.081 0.000 0.759 72 D CB 1.234 42.178 40.800 0.240 0.000 1.279 72 D HN -0.239 nan 8.370 nan 0.000 0.420 73 D N -0.892 119.603 120.400 0.159 0.000 2.271 73 D HA -0.176 4.464 4.640 0.000 0.000 0.207 73 D C 1.347 177.782 176.300 0.224 0.000 0.983 73 D CA 1.521 55.599 54.000 0.131 0.000 0.878 73 D CB 0.072 40.921 40.800 0.081 0.000 0.920 73 D HN 0.406 nan 8.370 nan 0.000 0.479 74 H N -2.203 116.888 119.070 0.036 0.000 3.241 74 H HA 0.347 4.903 4.556 0.000 0.000 0.260 74 H C -0.291 175.075 175.328 0.062 0.000 1.084 74 H CA -0.065 56.018 56.048 0.058 0.000 1.203 74 H CB -0.042 29.744 29.762 0.040 0.000 1.524 74 H HN -0.087 nan 8.280 nan 0.000 0.521 75 V N 1.099 120.857 119.914 -0.261 0.000 2.760 75 V HA 0.790 4.910 4.120 0.000 0.000 0.309 75 V C -0.404 175.631 176.094 -0.099 0.000 1.077 75 V CA -0.346 61.797 62.300 -0.262 0.000 0.910 75 V CB 1.489 33.028 31.823 -0.473 0.000 1.008 75 V HN 0.734 nan 8.190 nan 0.000 0.424 76 A N 2.986 125.796 122.820 -0.017 0.000 2.594 76 A HA 1.068 5.388 4.320 0.000 0.000 0.291 76 A C -0.759 176.857 177.584 0.052 0.000 1.105 76 A CA -0.158 51.888 52.037 0.014 0.000 0.694 76 A CB 2.094 21.117 19.000 0.038 0.000 1.291 76 A HN 1.762 nan 8.150 nan 0.000 0.410 77 A N -0.362 122.500 122.820 0.070 0.000 2.515 77 A HA 0.949 5.269 4.320 0.000 0.000 0.296 77 A C -0.326 177.290 177.584 0.053 0.000 1.094 77 A CA -0.054 52.024 52.037 0.070 0.000 0.718 77 A CB 1.469 20.514 19.000 0.075 0.000 1.307 77 A HN 2.482 nan 8.150 nan 0.000 0.408 78 A N 0.611 123.442 122.820 0.020 0.000 2.342 78 A HA 0.792 5.112 4.320 0.000 0.000 0.323 78 A C 0.197 177.770 177.584 -0.019 0.000 1.125 78 A CA 0.073 52.086 52.037 -0.040 0.000 0.785 78 A CB 0.653 19.626 19.000 -0.046 0.000 1.221 78 A HN 1.694 nan 8.150 nan 0.000 0.463 79 T N -0.683 113.839 114.554 -0.054 0.000 2.907 79 T HA 0.705 5.055 4.350 0.000 0.000 0.284 79 T C -0.033 174.660 174.700 -0.011 0.000 1.004 79 T CA -0.402 61.698 62.100 0.001 0.000 1.063 79 T CB 1.358 70.252 68.868 0.044 0.000 0.992 79 T HN 1.279 nan 8.240 nan 0.000 0.483 80 S N 0.947 116.655 115.700 0.014 0.000 2.592 80 S HA 0.732 5.202 4.470 0.000 0.000 0.275 80 S C -0.117 174.501 174.600 0.029 0.000 1.169 80 S CA 0.408 58.614 58.200 0.010 0.000 0.958 80 S CB 0.633 63.832 63.200 -0.001 0.000 1.095 80 S HN 1.979 nan 8.310 nan 0.000 0.471 81 G N 2.702 111.521 108.800 0.030 0.000 2.270 81 G HA2 0.107 4.067 3.960 0.000 0.000 0.268 81 G HA3 0.107 4.067 3.960 0.000 0.000 0.268 81 G C -1.454 173.474 174.900 0.046 0.000 1.312 81 G CA -0.415 44.712 45.100 0.045 0.000 1.050 81 G HN 1.404 nan 8.290 nan 0.000 0.474 82 L N -0.159 121.099 121.223 0.058 0.000 2.371 82 L HA 0.626 4.966 4.340 0.000 0.000 0.272 82 L C 1.554 178.459 176.870 0.058 0.000 1.124 82 L CA -0.538 54.336 54.840 0.055 0.000 0.816 82 L CB 0.526 42.622 42.059 0.061 0.000 1.129 82 L HN 0.499 nan 8.230 nan 0.000 0.448 83 V N 2.789 122.734 119.914 0.053 0.000 3.305 83 V HA -0.136 3.984 4.120 0.000 0.000 0.269 83 V C 2.514 178.641 176.094 0.054 0.000 1.157 83 V CA 1.564 63.901 62.300 0.063 0.000 1.157 83 V CB -0.017 31.843 31.823 0.062 0.000 0.772 83 V HN 1.048 nan 8.190 nan 0.000 0.498 84 A N 0.369 123.219 122.820 0.050 0.000 1.845 84 A HA -0.203 4.117 4.320 0.000 0.000 0.215 84 A C 1.803 179.408 177.584 0.034 0.000 1.195 84 A CA 2.061 54.125 52.037 0.046 0.000 0.616 84 A CB -0.454 18.582 19.000 0.060 0.000 0.832 84 A HN 0.543 nan 8.150 nan 0.000 0.443 85 D N -0.389 120.039 120.400 0.047 0.000 2.340 85 D HA 0.348 4.988 4.640 0.000 0.000 0.220 85 D C 1.678 177.937 176.300 -0.069 0.000 1.039 85 D CA 0.765 54.765 54.000 0.000 0.000 0.866 85 D CB -0.016 40.857 40.800 0.121 0.000 0.913 85 D HN 0.421 nan 8.370 nan 0.000 0.523 86 A N 1.401 124.223 122.820 0.003 0.000 1.819 86 A HA -0.144 4.176 4.320 0.000 0.000 0.215 86 A C 2.100 179.672 177.584 -0.021 0.000 1.226 86 A CA 0.856 52.924 52.037 0.052 0.000 0.608 86 A CB -0.401 18.693 19.000 0.157 0.000 0.877 86 A HN 0.034 nan 8.150 nan 0.000 0.452 87 R N -0.353 120.127 120.500 -0.033 0.000 2.162 87 R HA -0.243 4.097 4.340 0.000 0.000 0.245 87 R C 2.101 178.262 176.300 -0.233 0.000 1.129 87 R CA 2.528 58.506 56.100 -0.203 0.000 0.940 87 R CB -1.415 28.806 30.300 -0.132 0.000 0.875 87 R HN 0.604 nan 8.270 nan 0.000 0.437 88 V N -0.543 119.263 119.914 -0.179 0.000 2.324 88 V HA -0.238 3.882 4.120 0.000 0.000 0.250 88 V C 2.194 178.120 176.094 -0.280 0.000 1.060 88 V CA 1.877 64.057 62.300 -0.199 0.000 1.042 88 V CB -0.762 30.961 31.823 -0.168 0.000 0.650 88 V HN 0.118 nan 8.190 nan 0.000 0.450 89 L N 0.374 121.385 121.223 -0.352 0.000 2.141 89 L HA 0.022 4.362 4.340 0.000 0.000 0.209 89 L C 2.341 179.063 176.870 -0.246 0.000 1.094 89 L CA 2.260 56.873 54.840 -0.379 0.000 0.763 89 L CB -0.710 41.092 42.059 -0.428 0.000 0.908 89 L HN 0.620 nan 8.230 nan 0.000 0.437 90 I N -3.312 117.111 120.570 -0.245 0.000 2.339 90 I HA -0.023 4.147 4.170 0.000 0.000 0.245 90 I C 1.171 177.139 176.117 -0.249 0.000 1.096 90 I CA 1.140 62.289 61.300 -0.252 0.000 1.408 90 I CB -0.734 37.042 38.000 -0.374 0.000 1.092 90 I HN -0.083 nan 8.210 nan 0.000 0.423 91 D N 0.796 121.032 120.400 -0.274 0.000 2.413 91 D HA -0.054 4.586 4.640 0.000 0.000 0.262 91 D C 1.553 177.767 176.300 -0.144 0.000 1.254 91 D CA 0.563 54.443 54.000 -0.199 0.000 0.942 91 D CB -0.091 40.600 40.800 -0.181 0.000 0.937 91 D HN 0.464 nan 8.370 nan 0.000 0.508 92 R N -0.866 119.548 120.500 -0.144 0.000 2.729 92 R HA 0.288 4.628 4.340 0.000 0.000 0.215 92 R C 1.431 177.674 176.300 -0.094 0.000 0.970 92 R CA 0.754 56.787 56.100 -0.113 0.000 1.196 92 R CB -0.351 29.866 30.300 -0.139 0.000 1.670 92 R HN -0.090 nan 8.270 nan 0.000 0.575 93 A N 1.411 124.166 122.820 -0.108 0.000 1.872 93 A HA 0.020 4.340 4.320 0.000 0.000 0.214 93 A C 1.790 179.338 177.584 -0.060 0.000 1.187 93 A CA 1.230 53.221 52.037 -0.078 0.000 0.614 93 A CB -0.453 18.501 19.000 -0.077 0.000 0.826 93 A HN 0.307 nan 8.150 nan 0.000 0.442 94 R N -1.190 119.263 120.500 -0.079 0.000 2.316 94 R HA -0.116 4.224 4.340 0.000 0.000 0.232 94 R C 1.410 177.687 176.300 -0.038 0.000 1.137 94 R CA 0.935 56.997 56.100 -0.064 0.000 1.012 94 R CB -0.325 29.917 30.300 -0.096 0.000 0.859 94 R HN 0.406 nan 8.270 nan 0.000 0.474 95 L N -0.479 120.721 121.223 -0.037 0.000 2.262 95 L HA 0.042 4.382 4.340 0.000 0.000 0.197 95 L C 1.832 178.708 176.870 0.011 0.000 1.073 95 L CA 1.359 56.190 54.840 -0.016 0.000 0.800 95 L CB -0.268 41.775 42.059 -0.026 0.000 0.987 95 L HN -0.143 nan 8.230 nan 0.000 0.470 96 E N -0.517 119.686 120.200 0.005 0.000 2.510 96 E HA -0.086 4.264 4.350 0.000 0.000 0.202 96 E C 1.818 178.453 176.600 0.058 0.000 1.072 96 E CA 0.851 57.270 56.400 0.033 0.000 0.883 96 E CB 0.086 29.794 29.700 0.014 0.000 0.818 96 E HN 0.457 nan 8.360 nan 0.000 0.548 97 A N -0.443 122.400 122.820 0.040 0.000 1.956 97 A HA 0.011 4.331 4.320 0.000 0.000 0.212 97 A C 1.802 179.449 177.584 0.105 0.000 1.188 97 A CA 0.333 52.402 52.037 0.052 0.000 0.675 97 A CB 0.152 19.165 19.000 0.021 0.000 0.845 97 A HN 0.084 nan 8.150 nan 0.000 0.455 98 Q N -0.506 119.343 119.800 0.082 0.000 2.408 98 Q HA 0.264 4.604 4.340 0.000 0.000 0.205 98 Q C 1.764 177.823 176.000 0.098 0.000 0.919 98 Q CA 0.207 56.061 55.803 0.085 0.000 0.932 98 Q CB 0.119 28.884 28.738 0.045 0.000 1.058 98 Q HN 0.705 nan 8.270 nan 0.000 0.517 99 I N -0.151 120.483 120.570 0.106 0.000 2.163 99 I HA -0.301 3.869 4.170 0.000 0.000 0.240 99 I C 2.181 178.397 176.117 0.164 0.000 1.081 99 I CA 1.203 62.566 61.300 0.105 0.000 1.353 99 I CB -0.251 37.806 38.000 0.095 0.000 1.054 99 I HN 0.157 nan 8.210 nan 0.000 0.407 100 Y N 1.669 122.023 120.300 0.091 0.000 2.070 100 Y HA -0.327 4.223 4.550 0.000 0.000 0.280 100 Y C 2.783 178.790 175.900 0.178 0.000 1.148 100 Y CA 1.808 60.004 58.100 0.160 0.000 1.125 100 Y CB -0.314 38.204 38.460 0.097 0.000 0.975 100 Y HN -0.038 nan 8.280 nan 0.000 0.492 101 R N 0.512 121.251 120.500 0.397 0.000 2.261 101 R HA -0.208 4.132 4.340 0.000 0.000 0.236 101 R C 2.090 178.462 176.300 0.119 0.000 1.141 101 R CA 1.548 57.799 56.100 0.251 0.000 1.001 101 R CB -0.455 29.946 30.300 0.169 0.000 0.866 101 R HN 0.633 nan 8.270 nan 0.000 0.468 102 L N -0.463 120.809 121.223 0.083 0.000 2.357 102 L HA 0.074 4.414 4.340 0.000 0.000 0.211 102 L C 1.022 177.863 176.870 -0.049 0.000 1.075 102 L CA 1.024 55.875 54.840 0.018 0.000 0.830 102 L CB 0.381 42.450 42.059 0.017 0.000 0.996 102 L HN 0.092 nan 8.230 nan 0.000 0.467 103 T N -3.442 111.058 114.554 -0.091 0.000 3.251 103 T HA 0.246 4.596 4.350 0.000 0.000 0.259 103 T C 0.153 174.475 174.700 -0.630 0.000 0.998 103 T CA -0.116 61.805 62.100 -0.297 0.000 0.905 103 T CB -0.062 68.629 68.868 -0.296 0.000 1.067 103 T HN 0.435 nan 8.240 nan 0.000 0.569 104 Y N -0.372 119.806 120.300 -0.203 0.000 3.004 104 Y HA 0.438 4.988 4.550 0.000 0.000 0.236 104 Y C 1.971 177.813 175.900 -0.097 0.000 1.097 104 Y CA 0.023 58.001 58.100 -0.203 0.000 1.351 104 Y CB 0.051 38.266 38.460 -0.407 0.000 1.406 104 Y HN 0.291 nan 8.280 nan 0.000 0.460 105 G N 0.426 109.295 108.800 0.114 0.000 2.253 105 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 105 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 105 G C -0.085 174.880 174.900 0.109 0.000 0.997 105 G CA -0.100 45.051 45.100 0.084 0.000 0.640 105 G HN 0.238 nan 8.290 nan 0.000 0.496 106 E N 1.642 121.944 120.200 0.170 0.000 2.290 106 E HA 0.289 4.639 4.350 0.000 0.000 0.277 106 E C 0.028 176.752 176.600 0.207 0.000 1.035 106 E CA -0.292 56.220 56.400 0.187 0.000 0.873 106 E CB 0.631 30.480 29.700 0.249 0.000 1.029 106 E HN 0.451 nan 8.360 nan 0.000 0.419 107 E N 2.761 122.984 120.200 0.039 0.000 2.752 107 E HA -0.115 4.235 4.350 0.000 0.000 0.241 107 E C 0.244 176.878 176.600 0.058 0.000 1.016 107 E CA 0.129 56.476 56.400 -0.089 0.000 0.952 107 E CB 0.207 29.609 29.700 -0.497 0.000 0.921 107 E HN 0.443 nan 8.360 nan 0.000 0.515 108 I N 3.219 123.828 120.570 0.066 0.000 2.821 108 I HA -0.123 4.047 4.170 0.000 0.000 0.294 108 I C 0.499 176.499 176.117 -0.195 0.000 1.210 108 I CA 0.415 61.519 61.300 -0.327 0.000 1.430 108 I CB 0.579 38.364 38.000 -0.357 0.000 1.356 108 I HN 0.347 nan 8.210 nan 0.000 0.563 109 S N 5.981 121.475 115.700 -0.342 0.000 2.558 109 S HA 0.100 4.570 4.470 0.000 0.000 0.288 109 S C 1.156 175.696 174.600 -0.100 0.000 1.318 109 S CA -0.261 57.858 58.200 -0.135 0.000 1.056 109 S CB 0.456 63.579 63.200 -0.129 0.000 0.853 109 S HN 0.599 nan 8.310 nan 0.000 0.505 110 I N 3.449 124.024 120.570 0.007 0.000 2.353 110 I HA -0.046 4.124 4.170 0.000 0.000 0.248 110 I C 2.443 178.637 176.117 0.128 0.000 1.119 110 I CA 1.023 62.368 61.300 0.076 0.000 1.417 110 I CB -0.373 37.718 38.000 0.152 0.000 1.078 110 I HN 0.762 nan 8.210 nan 0.000 0.421 111 E N 0.961 121.252 120.200 0.151 0.000 2.409 111 E HA -0.186 4.164 4.350 0.000 0.000 0.198 111 E C 2.092 178.578 176.600 -0.190 0.000 1.024 111 E CA 0.827 57.170 56.400 -0.095 0.000 0.861 111 E CB 0.238 29.972 29.700 0.058 0.000 0.788 111 E HN 0.318 nan 8.360 nan 0.000 0.521 112 M N -0.032 119.484 119.600 -0.139 0.000 2.429 112 M HA -0.002 4.478 4.480 0.000 0.000 0.265 112 M C 2.114 178.318 176.300 -0.161 0.000 1.120 112 M CA 0.485 55.690 55.300 -0.158 0.000 1.173 112 M CB -1.021 31.459 32.600 -0.201 0.000 1.343 112 M HN 0.223 nan 8.290 nan 0.000 0.464 113 L N 1.076 122.202 121.223 -0.162 0.000 1.970 113 L HA -0.108 4.232 4.340 0.000 0.000 0.212 113 L C 2.411 179.212 176.870 -0.115 0.000 1.071 113 L CA 2.406 57.172 54.840 -0.122 0.000 0.751 113 L CB -1.290 40.711 42.059 -0.096 0.000 0.889 113 L HN 0.259 nan 8.230 nan 0.000 0.432 114 A N -0.360 122.369 122.820 -0.153 0.000 1.849 114 A HA -0.343 3.977 4.320 0.000 0.000 0.216 114 A C 2.306 179.775 177.584 -0.192 0.000 1.225 114 A CA 2.444 54.355 52.037 -0.211 0.000 0.653 114 A CB -1.029 17.673 19.000 -0.497 0.000 0.844 114 A HN 0.499 nan 8.150 nan 0.000 0.453 115 K N -0.947 119.309 120.400 -0.241 0.000 2.521 115 K HA -0.240 4.080 4.320 0.000 0.000 0.198 115 K C 1.858 178.406 176.600 -0.087 0.000 1.046 115 K CA 1.681 57.873 56.287 -0.158 0.000 0.931 115 K CB -0.083 32.329 32.500 -0.147 0.000 0.764 115 K HN 0.425 nan 8.250 nan 0.000 0.487 116 K N 1.414 121.766 120.400 -0.080 0.000 2.057 116 K HA -0.029 4.291 4.320 0.000 0.000 0.209 116 K C 1.878 178.460 176.600 -0.031 0.000 1.028 116 K CA 0.807 57.069 56.287 -0.041 0.000 0.950 116 K CB -0.357 32.123 32.500 -0.034 0.000 0.784 116 K HN 0.039 nan 8.250 nan 0.000 0.448 117 I N 0.244 120.789 120.570 -0.042 0.000 2.399 117 I HA -0.261 3.909 4.170 0.000 0.000 0.254 117 I C 1.884 177.996 176.117 -0.009 0.000 1.146 117 I CA 1.603 62.880 61.300 -0.039 0.000 1.412 117 I CB -1.624 36.339 38.000 -0.061 0.000 1.076 117 I HN 0.217 nan 8.210 nan 0.000 0.432 118 C N 1.474 120.762 119.300 -0.020 0.000 2.448 118 C HA -0.064 4.396 4.460 0.000 0.000 0.280 118 C C 2.350 177.351 174.990 0.020 0.000 1.398 118 C CA 0.844 59.862 59.018 -0.000 0.000 1.774 118 C CB -1.180 26.536 27.740 -0.039 0.000 1.888 118 C HN 0.550 nan 8.230 nan 0.000 0.519 119 D N 0.476 120.883 120.400 0.011 0.000 2.162 119 D HA 0.018 4.658 4.640 0.000 0.000 0.205 119 D C 1.988 178.321 176.300 0.055 0.000 0.964 119 D CA 0.963 54.980 54.000 0.029 0.000 0.847 119 D CB -0.208 40.602 40.800 0.017 0.000 0.988 119 D HN 0.458 nan 8.370 nan 0.000 0.480 120 I N 0.955 121.554 120.570 0.049 0.000 2.099 120 I HA -0.299 3.871 4.170 0.000 0.000 0.239 120 I C 2.424 178.608 176.117 0.112 0.000 1.066 120 I CA 1.153 62.493 61.300 0.067 0.000 1.324 120 I CB -0.307 37.710 38.000 0.029 0.000 1.037 120 I HN -0.100 nan 8.210 nan 0.000 0.401 121 K N 0.455 120.948 120.400 0.155 0.000 2.127 121 K HA -0.291 4.029 4.320 0.000 0.000 0.208 121 K C 2.308 178.975 176.600 0.112 0.000 1.047 121 K CA 1.659 58.073 56.287 0.210 0.000 0.927 121 K CB -0.195 32.454 32.500 0.247 0.000 0.716 121 K HN 0.270 nan 8.250 nan 0.000 0.450 122 Q N 0.274 120.139 119.800 0.109 0.000 2.050 122 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 122 Q C 1.941 178.029 176.000 0.147 0.000 0.980 122 Q CA 2.050 57.916 55.803 0.105 0.000 0.840 122 Q CB -0.287 28.502 28.738 0.085 0.000 0.898 122 Q HN 0.370 nan 8.270 nan 0.000 0.424 123 A N -0.391 122.532 122.820 0.172 0.000 1.972 123 A HA -0.176 4.144 4.320 0.000 0.000 0.219 123 A C 1.902 179.657 177.584 0.285 0.000 1.169 123 A CA 1.139 53.313 52.037 0.229 0.000 0.635 123 A CB -1.036 18.035 19.000 0.117 0.000 0.810 123 A HN 0.559 nan 8.150 nan 0.000 0.446 124 Y N -0.053 120.229 120.300 -0.030 0.000 2.639 124 Y HA -0.125 4.425 4.550 0.000 0.000 0.297 124 Y C 2.515 178.365 175.900 -0.084 0.000 1.151 124 Y CA 1.144 59.161 58.100 -0.138 0.000 1.335 124 Y CB 0.073 38.252 38.460 -0.469 0.000 0.994 124 Y HN 0.338 nan 8.280 nan 0.000 0.548 125 T N -0.804 113.814 114.554 0.108 0.000 2.939 125 T HA -0.132 4.218 4.350 0.000 0.000 0.254 125 T C 1.493 176.237 174.700 0.074 0.000 1.041 125 T CA 1.191 63.334 62.100 0.072 0.000 1.142 125 T CB -0.002 68.917 68.868 0.084 0.000 0.874 125 T HN 0.486 nan 8.240 nan 0.000 0.452 126 Q N 0.054 119.914 119.800 0.101 0.000 2.198 126 Q HA 0.218 4.558 4.340 0.000 0.000 0.209 126 Q C -0.477 175.433 176.000 -0.150 0.000 0.848 126 Q CA -0.132 55.668 55.803 -0.005 0.000 0.974 126 Q CB 0.011 28.723 28.738 -0.043 0.000 1.115 126 Q HN 0.443 nan 8.270 nan 0.000 0.494 127 H N 0.270 119.317 119.070 -0.039 0.000 2.469 127 H HA 0.467 5.023 4.556 0.000 0.000 0.342 127 H C 0.133 175.413 175.328 -0.081 0.000 1.115 127 H CA -0.066 55.946 56.048 -0.061 0.000 1.204 127 H CB 1.741 31.460 29.762 -0.071 0.000 1.492 127 H HN 0.368 nan 8.280 nan 0.000 0.499 128 G N 1.636 110.449 108.800 0.021 0.000 2.138 128 G HA2 0.255 4.215 3.960 0.000 0.000 0.244 128 G HA3 0.255 4.215 3.960 0.000 0.000 0.244 128 G C 0.687 175.573 174.900 -0.023 0.000 1.166 128 G CA 0.277 45.373 45.100 -0.006 0.000 0.902 128 G HN 1.058 nan 8.290 nan 0.000 0.460 129 G N -0.497 108.281 108.800 -0.036 0.000 2.387 129 G HA2 0.231 4.191 3.960 0.000 0.000 0.270 129 G HA3 0.231 4.191 3.960 0.000 0.000 0.270 129 G C -0.111 174.724 174.900 -0.108 0.000 0.957 129 G CA 0.431 45.500 45.100 -0.053 0.000 1.352 129 G HN 2.157 nan 8.290 nan 0.000 0.457 130 V N 2.771 122.605 119.914 -0.133 0.000 2.825 130 V HA 0.532 4.652 4.120 0.000 0.000 0.250 130 V C -0.073 175.906 176.094 -0.192 0.000 1.755 130 V CA -0.303 61.863 62.300 -0.223 0.000 0.875 130 V CB 1.219 32.745 31.823 -0.496 0.000 1.280 130 V HN 1.424 nan 8.190 nan 0.000 0.477 131 R N 6.219 126.655 120.500 -0.107 0.000 2.267 131 R HA 0.647 4.987 4.340 0.000 0.000 0.319 131 R C -2.578 173.681 176.300 -0.068 0.000 1.067 131 R CA -1.398 54.676 56.100 -0.044 0.000 0.936 131 R CB 0.587 30.895 30.300 0.014 0.000 1.006 131 R HN 0.451 nan 8.270 nan 0.000 0.452 132 P HA -0.130 nan 4.420 nan 0.000 0.272 132 P C -0.835 176.378 177.300 -0.146 0.000 1.239 132 P CA 0.228 63.213 63.100 -0.190 0.000 0.807 132 P CB 0.333 31.999 31.700 -0.056 0.000 0.951 133 F N -0.725 119.305 119.950 0.134 0.000 2.396 133 F HA 0.348 4.875 4.527 0.000 0.000 0.343 133 F C 1.648 177.488 175.800 0.067 0.000 1.104 133 F CA -0.508 57.541 58.000 0.082 0.000 1.161 133 F CB 0.533 39.548 39.000 0.025 0.000 1.146 133 F HN 0.217 nan 8.300 nan 0.000 0.522 134 G N 2.738 111.695 108.800 0.262 0.000 3.213 134 G HA2 0.400 4.360 3.960 0.000 0.000 0.263 134 G HA3 0.400 4.360 3.960 0.000 0.000 0.263 134 G C -0.995 173.987 174.900 0.137 0.000 0.829 134 G CA -0.128 45.068 45.100 0.160 0.000 1.983 134 G HN 0.588 nan 8.290 nan 0.000 0.616 135 V N -0.591 119.410 119.914 0.144 0.000 2.950 135 V HA 0.733 4.853 4.120 0.000 0.000 0.295 135 V C -0.933 175.216 176.094 0.093 0.000 1.297 135 V CA -0.700 61.660 62.300 0.100 0.000 0.962 135 V CB 1.913 33.783 31.823 0.079 0.000 1.081 135 V HN 0.272 nan 8.190 nan 0.000 0.432 136 S N 5.426 121.166 115.700 0.067 0.000 2.593 136 S HA 0.876 5.346 4.470 0.000 0.000 0.297 136 S C -0.654 173.977 174.600 0.052 0.000 1.112 136 S CA -0.586 57.651 58.200 0.062 0.000 1.043 136 S CB 1.537 64.768 63.200 0.051 0.000 1.054 136 S HN 0.742 nan 8.310 nan 0.000 0.516 137 L N 1.966 123.224 121.223 0.058 0.000 2.323 137 L HA 0.623 4.963 4.340 0.000 0.000 0.265 137 L C -1.160 175.748 176.870 0.063 0.000 1.012 137 L CA -0.696 54.177 54.840 0.055 0.000 0.820 137 L CB 1.399 43.491 42.059 0.055 0.000 1.334 137 L HN 0.393 nan 8.230 nan 0.000 0.427 138 L N 3.665 124.919 121.223 0.052 0.000 2.353 138 L HA 0.539 4.879 4.340 0.000 0.000 0.270 138 L C -1.039 175.872 176.870 0.068 0.000 1.003 138 L CA -0.231 54.642 54.840 0.055 0.000 0.862 138 L CB 1.362 43.426 42.059 0.008 0.000 1.221 138 L HN 0.430 nan 8.230 nan 0.000 0.430 139 I N 2.772 123.410 120.570 0.113 0.000 2.433 139 I HA 0.828 4.998 4.170 0.000 0.000 0.292 139 I C 0.048 176.224 176.117 0.097 0.000 1.001 139 I CA -0.291 61.076 61.300 0.113 0.000 1.119 139 I CB 1.956 40.044 38.000 0.146 0.000 1.289 139 I HN 0.597 nan 8.210 nan 0.000 0.438 140 A N 3.892 126.735 122.820 0.037 0.000 2.609 140 A HA 1.019 5.339 4.320 0.000 0.000 0.291 140 A C -0.408 177.159 177.584 -0.028 0.000 1.096 140 A CA -0.088 51.938 52.037 -0.020 0.000 0.684 140 A CB 1.813 20.791 19.000 -0.037 0.000 1.282 140 A HN 0.984 nan 8.150 nan 0.000 0.412 141 G N -0.894 107.875 108.800 -0.052 0.000 2.392 141 G HA2 0.474 4.434 3.960 0.000 0.000 0.260 141 G HA3 0.474 4.434 3.960 0.000 0.000 0.260 141 G C -1.932 172.949 174.900 -0.031 0.000 1.226 141 G CA -0.297 44.770 45.100 -0.054 0.000 0.913 141 G HN 0.841 nan 8.290 nan 0.000 0.483 142 I N 2.055 122.624 120.570 -0.001 0.000 2.555 142 I HA 0.290 4.460 4.170 0.000 0.000 0.275 142 I C -0.810 175.369 176.117 0.103 0.000 1.082 142 I CA -0.836 60.498 61.300 0.058 0.000 1.167 142 I CB 0.672 38.730 38.000 0.097 0.000 1.312 142 I HN 0.435 nan 8.210 nan 0.000 0.493 143 D N 7.269 127.704 120.400 0.059 0.000 2.545 143 D HA 0.071 4.711 4.640 0.000 0.000 0.227 143 D C 0.201 176.539 176.300 0.064 0.000 1.150 143 D CA 0.172 54.218 54.000 0.076 0.000 1.046 143 D CB 0.032 40.865 40.800 0.055 0.000 1.098 143 D HN 0.337 nan 8.370 nan 0.000 0.502 144 K N 2.908 123.354 120.400 0.076 0.000 3.898 144 K HA -0.240 4.080 4.320 0.000 0.000 0.282 144 K C 0.074 176.697 176.600 0.038 0.000 1.014 144 K CA 0.370 56.688 56.287 0.051 0.000 0.848 144 K CB -0.957 31.569 32.500 0.043 0.000 1.469 144 K HN 0.463 nan 8.250 nan 0.000 0.446 145 N N -1.292 117.431 118.700 0.038 0.000 2.967 145 N HA -0.194 4.546 4.740 0.000 0.000 0.218 145 N C -0.109 175.413 175.510 0.020 0.000 0.870 145 N CA 1.960 55.026 53.050 0.027 0.000 1.030 145 N CB -0.561 37.939 38.487 0.021 0.000 1.027 145 N HN 0.693 nan 8.380 nan 0.000 0.603 146 E N 0.984 121.196 120.200 0.020 0.000 2.035 146 E HA 0.640 4.990 4.350 0.000 0.000 0.271 146 E C -0.670 175.926 176.600 -0.007 0.000 0.953 146 E CA -0.291 56.112 56.400 0.006 0.000 0.777 146 E CB 0.453 30.157 29.700 0.007 0.000 1.104 146 E HN 0.330 nan 8.360 nan 0.000 0.408 147 A N 5.851 128.662 122.820 -0.014 0.000 2.310 147 A HA 0.504 4.824 4.320 0.000 0.000 0.300 147 A C -0.091 177.449 177.584 -0.074 0.000 1.269 147 A CA -0.370 51.649 52.037 -0.030 0.000 0.909 147 A CB 0.199 19.191 19.000 -0.013 0.000 1.144 147 A HN 0.637 nan 8.150 nan 0.000 0.540 148 R N 0.918 121.338 120.500 -0.132 0.000 2.919 148 R HA 0.767 5.107 4.340 0.000 0.000 0.260 148 R C -1.545 174.553 176.300 -0.336 0.000 1.067 148 R CA -0.916 55.025 56.100 -0.265 0.000 1.003 148 R CB 1.764 31.832 30.300 -0.387 0.000 1.192 148 R HN 0.581 nan 8.270 nan 0.000 0.488 149 L N 0.781 121.717 121.223 -0.479 0.000 2.401 149 L HA 0.621 4.961 4.340 0.000 0.000 0.266 149 L C -1.816 174.750 176.870 -0.506 0.000 0.991 149 L CA -0.354 54.277 54.840 -0.348 0.000 0.818 149 L CB 1.797 43.777 42.059 -0.133 0.000 1.321 149 L HN 0.412 nan 8.230 nan 0.000 0.413 150 F N 2.086 122.076 119.950 0.066 0.000 2.578 150 F HA 0.544 5.071 4.527 0.000 0.000 0.311 150 F C -0.360 175.509 175.800 0.116 0.000 1.094 150 F CA -0.703 57.346 58.000 0.080 0.000 0.923 150 F CB 2.044 41.060 39.000 0.026 0.000 1.230 150 F HN 0.509 nan 8.300 nan 0.000 0.450 151 E N 1.366 121.807 120.200 0.401 0.000 2.199 151 E HA 0.601 4.951 4.350 0.000 0.000 0.269 151 E C -1.097 175.616 176.600 0.189 0.000 0.899 151 E CA -0.563 56.002 56.400 0.275 0.000 0.772 151 E CB 1.926 31.849 29.700 0.370 0.000 1.155 151 E HN 0.726 nan 8.360 nan 0.000 0.408 152 T N 0.758 115.386 114.554 0.123 0.000 2.948 152 T HA 0.501 4.851 4.350 0.000 0.000 0.285 152 T C -0.543 174.207 174.700 0.083 0.000 1.019 152 T CA -0.876 61.274 62.100 0.083 0.000 1.013 152 T CB 1.644 70.547 68.868 0.059 0.000 1.117 152 T HN 0.478 nan 8.240 nan 0.000 0.533 153 D N -0.342 120.102 120.400 0.073 0.000 2.732 153 D HA 0.429 5.069 4.640 0.000 0.000 0.229 153 D C -2.514 173.837 176.300 0.085 0.000 1.152 153 D CA -2.471 51.573 54.000 0.073 0.000 0.854 153 D CB 1.833 42.670 40.800 0.062 0.000 1.590 153 D HN 0.168 nan 8.370 nan 0.000 0.468 154 P HA 0.007 nan 4.420 nan 0.000 0.260 154 P C -0.739 176.610 177.300 0.081 0.000 1.264 154 P CA 0.952 64.118 63.100 0.110 0.000 0.748 154 P CB -0.373 31.384 31.700 0.095 0.000 1.025 155 S N -2.449 113.295 115.700 0.073 0.000 2.828 155 S HA 0.474 4.944 4.470 0.000 0.000 0.149 155 S C -0.052 174.580 174.600 0.054 0.000 0.924 155 S CA -0.315 57.924 58.200 0.064 0.000 1.044 155 S CB -0.642 62.590 63.200 0.054 0.000 1.595 155 S HN 0.383 nan 8.310 nan 0.000 0.454 156 G N 0.516 109.347 108.800 0.052 0.000 2.977 156 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 156 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 156 G C -0.098 174.816 174.900 0.023 0.000 1.088 156 G CA -0.470 44.648 45.100 0.030 0.000 0.845 156 G HN 2.271 nan 8.290 nan 0.000 0.565 157 A N 2.360 125.182 122.820 0.003 0.000 2.839 157 A HA 0.595 4.915 4.320 0.000 0.000 0.303 157 A C 0.037 177.604 177.584 -0.028 0.000 1.181 157 A CA -0.338 51.704 52.037 0.008 0.000 0.808 157 A CB 0.444 19.470 19.000 0.044 0.000 1.391 157 A HN 1.400 nan 8.150 nan 0.000 0.433 158 L N 3.590 124.792 121.223 -0.036 0.000 2.533 158 L HA 0.287 4.627 4.340 0.000 0.000 0.239 158 L C -0.213 176.635 176.870 -0.037 0.000 1.376 158 L CA 0.299 55.105 54.840 -0.057 0.000 1.240 158 L CB -0.656 41.375 42.059 -0.047 0.000 1.487 158 L HN 0.678 nan 8.230 nan 0.000 0.419 159 I N -1.642 118.924 120.570 -0.007 0.000 2.502 159 I HA 0.335 4.505 4.170 0.000 0.000 0.276 159 I C -0.158 175.972 176.117 0.023 0.000 1.057 159 I CA -0.497 60.736 61.300 -0.110 0.000 1.163 159 I CB 1.196 39.088 38.000 -0.181 0.000 1.288 159 I HN 0.214 nan 8.210 nan 0.000 0.479 160 E N 5.829 126.086 120.200 0.095 0.000 1.996 160 E HA 0.264 4.614 4.350 0.000 0.000 0.280 160 E C -1.344 175.160 176.600 -0.160 0.000 1.092 160 E CA -0.468 55.983 56.400 0.086 0.000 0.862 160 E CB 0.641 30.435 29.700 0.156 0.000 1.066 160 E HN 0.554 nan 8.360 nan 0.000 0.396 161 Y N 2.916 123.169 120.300 -0.079 0.000 2.354 161 Y HA 0.131 4.681 4.550 0.000 0.000 0.322 161 Y C 1.289 177.094 175.900 -0.158 0.000 1.253 161 Y CA -0.499 57.539 58.100 -0.103 0.000 1.272 161 Y CB 1.016 39.413 38.460 -0.106 0.000 1.255 161 Y HN 0.416 nan 8.280 nan 0.000 0.500 162 K N 1.081 121.485 120.400 0.007 0.000 2.361 162 K HA 0.442 4.762 4.320 0.000 0.000 0.196 162 K C -0.951 175.452 176.600 -0.327 0.000 1.039 162 K CA 0.586 56.811 56.287 -0.103 0.000 1.001 162 K CB 0.361 32.856 32.500 -0.009 0.000 0.795 162 K HN 0.661 nan 8.250 nan 0.000 0.495 163 A N -1.651 120.998 122.820 -0.286 0.000 2.601 163 A HA 0.468 4.788 4.320 0.000 0.000 0.303 163 A C -0.567 176.811 177.584 -0.343 0.000 1.004 163 A CA -0.361 51.473 52.037 -0.339 0.000 0.742 163 A CB 0.486 19.153 19.000 -0.555 0.000 1.250 163 A HN -0.009 nan 8.150 nan 0.000 0.406 164 T N -0.688 113.632 114.554 -0.390 0.000 2.649 164 T HA 0.977 5.327 4.350 0.000 0.000 0.305 164 T C -1.295 173.199 174.700 -0.344 0.000 1.409 164 T CA 0.704 62.480 62.100 -0.540 0.000 1.021 164 T CB 1.205 69.300 68.868 -1.287 0.000 1.726 164 T HN 2.650 nan 8.240 nan 0.000 0.475 165 A N 0.638 123.267 122.820 -0.319 0.000 2.612 165 A HA 0.835 5.155 4.320 0.000 0.000 0.293 165 A C -1.609 175.888 177.584 -0.146 0.000 1.075 165 A CA -0.616 51.310 52.037 -0.185 0.000 0.680 165 A CB 0.988 19.908 19.000 -0.134 0.000 1.279 165 A HN 1.317 nan 8.150 nan 0.000 0.411 166 I N -1.898 118.617 120.570 -0.092 0.000 2.913 166 I HA 0.932 5.102 4.170 0.000 0.000 0.302 166 I C 0.250 176.344 176.117 -0.038 0.000 1.246 166 I CA -0.232 61.034 61.300 -0.057 0.000 1.010 166 I CB 1.974 39.952 38.000 -0.036 0.000 1.259 166 I HN 2.171 nan 8.210 nan 0.000 0.434 167 G N 2.490 111.275 108.800 -0.024 0.000 2.358 167 G HA2 -0.161 3.799 3.960 0.000 0.000 0.198 167 G HA3 -0.161 3.799 3.960 0.000 0.000 0.198 167 G C 0.304 175.195 174.900 -0.014 0.000 1.220 167 G CA 0.604 45.695 45.100 -0.015 0.000 1.187 167 G HN 1.383 nan 8.290 nan 0.000 0.544 168 S N -0.022 115.670 115.700 -0.013 0.000 2.504 168 S HA 0.009 4.479 4.470 0.000 0.000 0.276 168 S C 2.049 176.640 174.600 -0.016 0.000 1.065 168 S CA 3.030 61.222 58.200 -0.013 0.000 1.500 168 S CB -1.209 61.983 63.200 -0.014 0.000 1.295 168 S HN 2.389 nan 8.310 nan 0.000 0.432 169 G N 0.975 109.763 108.800 -0.020 0.000 3.581 169 G HA2 0.290 4.250 3.960 0.000 0.000 0.255 169 G HA3 0.290 4.250 3.960 0.000 0.000 0.255 169 G C 0.922 175.804 174.900 -0.030 0.000 1.121 169 G CA -0.418 44.669 45.100 -0.022 0.000 1.739 169 G HN 0.507 nan 8.290 nan 0.000 0.646 170 R N 0.801 121.283 120.500 -0.030 0.000 2.132 170 R HA -0.147 4.193 4.340 0.000 0.000 0.233 170 R C -0.393 175.884 176.300 -0.039 0.000 1.125 170 R CA 1.947 58.022 56.100 -0.041 0.000 0.914 170 R CB -1.107 29.173 30.300 -0.033 0.000 0.845 170 R HN 0.271 nan 8.270 nan 0.000 0.431 171 P HA -0.077 nan 4.420 nan 0.000 0.221 171 P C 1.388 178.675 177.300 -0.021 0.000 1.145 171 P CA 0.843 63.930 63.100 -0.021 0.000 0.795 171 P CB -0.001 31.691 31.700 -0.014 0.000 0.775 172 V N -0.065 119.836 119.914 -0.023 0.000 2.237 172 V HA -0.204 3.916 4.120 0.000 0.000 0.245 172 V C 2.477 178.557 176.094 -0.023 0.000 1.046 172 V CA 2.471 64.759 62.300 -0.020 0.000 1.007 172 V CB -1.307 30.504 31.823 -0.020 0.000 0.638 172 V HN 0.092 nan 8.190 nan 0.000 0.445 173 V N -3.130 116.764 119.914 -0.032 0.000 2.795 173 V HA 0.066 4.186 4.120 0.000 0.000 0.243 173 V C 2.131 178.196 176.094 -0.049 0.000 1.069 173 V CA 1.325 63.603 62.300 -0.037 0.000 1.089 173 V CB -0.390 31.407 31.823 -0.044 0.000 0.756 173 V HN 0.423 nan 8.190 nan 0.000 0.471 174 M N 0.571 120.133 119.600 -0.064 0.000 2.617 174 M HA -0.123 4.357 4.480 0.000 0.000 0.258 174 M C 1.332 177.602 176.300 -0.050 0.000 1.067 174 M CA 1.850 57.100 55.300 -0.084 0.000 1.057 174 M CB -0.137 32.409 32.600 -0.090 0.000 1.397 174 M HN 0.583 nan 8.290 nan 0.000 0.499 175 E N -1.644 118.538 120.200 -0.030 0.000 2.743 175 E HA 0.013 4.363 4.350 0.000 0.000 0.222 175 E C 0.882 177.479 176.600 -0.006 0.000 0.959 175 E CA -0.145 56.248 56.400 -0.012 0.000 1.198 175 E CB 0.448 30.144 29.700 -0.008 0.000 1.100 175 E HN 0.335 nan 8.360 nan 0.000 0.518 176 L N 0.475 121.691 121.223 -0.011 0.000 2.116 176 L HA 0.053 4.393 4.340 0.000 0.000 0.200 176 L C 1.647 178.522 176.870 0.008 0.000 1.084 176 L CA 1.427 56.266 54.840 -0.002 0.000 0.766 176 L CB -0.492 41.563 42.059 -0.008 0.000 0.930 176 L HN 0.027 nan 8.230 nan 0.000 0.453 177 L N 0.688 121.910 121.223 -0.001 0.000 2.171 177 L HA -0.276 4.064 4.340 0.000 0.000 0.216 177 L C 2.555 179.449 176.870 0.041 0.000 1.084 177 L CA 2.013 56.861 54.840 0.014 0.000 0.771 177 L CB -1.343 40.685 42.059 -0.052 0.000 0.890 177 L HN 0.501 nan 8.230 nan 0.000 0.437 178 E N -0.535 119.678 120.200 0.021 0.000 2.333 178 E HA -0.213 4.137 4.350 0.000 0.000 0.200 178 E C 1.740 178.372 176.600 0.053 0.000 1.010 178 E CA 1.395 57.816 56.400 0.034 0.000 0.841 178 E CB 0.135 29.848 29.700 0.021 0.000 0.757 178 E HN 0.547 nan 8.360 nan 0.000 0.508 179 K N -0.633 119.800 120.400 0.055 0.000 2.386 179 K HA 0.036 4.356 4.320 0.000 0.000 0.237 179 K C 1.708 178.348 176.600 0.067 0.000 1.122 179 K CA 0.397 56.715 56.287 0.052 0.000 0.838 179 K CB -0.267 32.252 32.500 0.032 0.000 1.364 179 K HN -0.002 nan 8.250 nan 0.000 0.440 180 E N 1.878 122.114 120.200 0.059 0.000 2.472 180 E HA -0.167 4.183 4.350 0.000 0.000 0.200 180 E C 0.202 176.842 176.600 0.066 0.000 1.046 180 E CA 0.510 56.938 56.400 0.047 0.000 0.871 180 E CB -0.715 29.004 29.700 0.031 0.000 0.806 180 E HN 0.288 nan 8.360 nan 0.000 0.533 181 Y N 2.217 122.515 120.300 -0.004 0.000 2.550 181 Y HA 0.174 4.724 4.550 0.000 0.000 0.343 181 Y C 0.135 176.034 175.900 -0.001 0.000 1.245 181 Y CA 0.088 58.185 58.100 -0.004 0.000 1.462 181 Y CB 0.540 38.999 38.460 -0.000 0.000 1.340 181 Y HN -0.160 nan 8.280 nan 0.000 0.604 182 R N 3.278 123.143 120.500 -1.059 0.000 2.651 182 R HA 0.188 4.528 4.340 0.000 0.000 0.278 182 R C -0.853 174.926 176.300 -0.868 0.000 1.010 182 R CA -0.885 54.793 56.100 -0.703 0.000 0.896 182 R CB 1.238 31.329 30.300 -0.347 0.000 1.211 182 R HN 0.571 nan 8.270 nan 0.000 0.456 183 D N 1.131 121.305 120.400 -0.376 0.000 2.403 183 D HA -0.078 4.562 4.640 0.000 0.000 0.260 183 D C 0.335 176.550 176.300 -0.141 0.000 1.243 183 D CA 1.192 55.093 54.000 -0.165 0.000 0.918 183 D CB 0.176 40.958 40.800 -0.029 0.000 0.939 183 D HN 0.534 nan 8.370 nan 0.000 0.507 184 D N -0.750 119.520 120.400 -0.217 0.000 2.331 184 D HA -0.062 4.578 4.640 0.000 0.000 0.300 184 D C 0.664 176.883 176.300 -0.135 0.000 1.090 184 D CA -0.347 53.572 54.000 -0.135 0.000 0.905 184 D CB 0.087 40.816 40.800 -0.118 0.000 1.600 184 D HN 0.134 nan 8.370 nan 0.000 0.511 185 I N 2.085 122.524 120.570 -0.218 0.000 3.163 185 I HA 0.107 4.277 4.170 0.000 0.000 0.332 185 I C 0.559 176.641 176.117 -0.059 0.000 1.205 185 I CA 0.389 61.602 61.300 -0.145 0.000 1.473 185 I CB -0.127 37.766 38.000 -0.178 0.000 1.300 185 I HN 0.145 nan 8.210 nan 0.000 0.532 186 T N 3.661 118.193 114.554 -0.036 0.000 2.849 186 T HA 0.473 4.823 4.350 0.000 0.000 0.276 186 T C 1.105 175.803 174.700 -0.003 0.000 0.971 186 T CA -0.677 61.412 62.100 -0.018 0.000 0.949 186 T CB 1.040 69.896 68.868 -0.020 0.000 1.093 186 T HN 0.682 nan 8.240 nan 0.000 0.545 187 L N -0.049 121.171 121.223 -0.004 0.000 1.961 187 L HA -0.065 4.275 4.340 0.000 0.000 0.210 187 L C 2.410 179.275 176.870 -0.008 0.000 1.072 187 L CA 1.687 56.524 54.840 -0.005 0.000 0.749 187 L CB -0.516 41.536 42.059 -0.012 0.000 0.889 187 L HN 0.746 nan 8.230 nan 0.000 0.432 188 D N -0.605 119.788 120.400 -0.013 0.000 2.392 188 D HA -0.143 4.497 4.640 0.000 0.000 0.228 188 D C 1.721 178.014 176.300 -0.011 0.000 1.003 188 D CA 0.665 54.657 54.000 -0.014 0.000 0.917 188 D CB 0.333 41.124 40.800 -0.015 0.000 0.890 188 D HN 0.450 nan 8.370 nan 0.000 0.532 189 E N -0.333 119.862 120.200 -0.009 0.000 2.166 189 E HA 0.016 4.366 4.350 0.000 0.000 0.192 189 E C 2.028 178.631 176.600 0.004 0.000 0.967 189 E CA 0.195 56.589 56.400 -0.009 0.000 0.840 189 E CB 0.237 29.925 29.700 -0.020 0.000 0.795 189 E HN 0.149 nan 8.360 nan 0.000 0.470 190 G N 1.090 109.900 108.800 0.016 0.000 2.650 190 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 190 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 190 G C 1.319 176.225 174.900 0.010 0.000 1.136 190 G CA 0.162 45.282 45.100 0.033 0.000 0.789 190 G HN 0.187 nan 8.290 nan 0.000 0.536 191 L N 0.943 122.165 121.223 -0.002 0.000 2.013 191 L HA -0.292 4.048 4.340 0.000 0.000 0.239 191 L C 2.660 179.524 176.870 -0.009 0.000 1.100 191 L CA 2.779 57.613 54.840 -0.011 0.000 0.826 191 L CB -0.668 41.383 42.059 -0.013 0.000 0.921 191 L HN 0.375 nan 8.230 nan 0.000 0.445 192 E N -0.982 119.214 120.200 -0.006 0.000 2.077 192 E HA -0.235 4.115 4.350 0.000 0.000 0.193 192 E C 2.136 178.735 176.600 -0.001 0.000 0.989 192 E CA 1.178 57.575 56.400 -0.005 0.000 0.800 192 E CB -0.267 29.431 29.700 -0.004 0.000 0.746 192 E HN 0.318 nan 8.360 nan 0.000 0.452 193 L N 1.253 122.482 121.223 0.009 0.000 2.017 193 L HA -0.350 3.990 4.340 0.000 0.000 0.234 193 L C 2.448 179.319 176.870 0.002 0.000 1.097 193 L CA 2.421 57.273 54.840 0.018 0.000 0.816 193 L CB -1.454 40.633 42.059 0.048 0.000 0.914 193 L HN 0.143 nan 8.230 nan 0.000 0.444 194 A N -0.750 122.066 122.820 -0.006 0.000 1.873 194 A HA -0.230 4.090 4.320 0.000 0.000 0.218 194 A C 2.277 179.849 177.584 -0.021 0.000 1.193 194 A CA 2.334 54.358 52.037 -0.021 0.000 0.629 194 A CB -0.922 18.061 19.000 -0.029 0.000 0.826 194 A HN 0.495 nan 8.150 nan 0.000 0.447 195 I N -1.003 119.556 120.570 -0.018 0.000 2.127 195 I HA -0.250 3.920 4.170 0.000 0.000 0.241 195 I C 2.645 178.753 176.117 -0.015 0.000 1.075 195 I CA 1.871 63.160 61.300 -0.018 0.000 1.334 195 I CB -1.064 36.925 38.000 -0.017 0.000 1.040 195 I HN 0.240 nan 8.210 nan 0.000 0.405 196 T N 0.723 115.270 114.554 -0.011 0.000 2.674 196 T HA -0.156 4.194 4.350 0.000 0.000 0.265 196 T C 2.079 176.772 174.700 -0.011 0.000 1.039 196 T CA 1.580 63.675 62.100 -0.009 0.000 1.150 196 T CB -0.380 68.485 68.868 -0.005 0.000 0.864 196 T HN 0.485 nan 8.240 nan 0.000 0.427 197 A N 1.554 124.366 122.820 -0.012 0.000 1.852 197 A HA -0.160 4.160 4.320 0.000 0.000 0.217 197 A C 2.272 179.843 177.584 -0.021 0.000 1.215 197 A CA 2.090 54.117 52.037 -0.017 0.000 0.641 197 A CB -1.334 17.652 19.000 -0.023 0.000 0.838 197 A HN 0.516 nan 8.150 nan 0.000 0.450 198 L N -0.571 120.637 121.223 -0.025 0.000 2.151 198 L HA -0.249 4.091 4.340 0.000 0.000 0.215 198 L C 2.503 179.361 176.870 -0.021 0.000 1.084 198 L CA 2.347 57.171 54.840 -0.026 0.000 0.764 198 L CB -0.417 41.625 42.059 -0.028 0.000 0.891 198 L HN 0.526 nan 8.230 nan 0.000 0.435 199 T N -1.056 113.487 114.554 -0.018 0.000 2.857 199 T HA -0.212 4.138 4.350 0.000 0.000 0.266 199 T C 1.791 176.483 174.700 -0.013 0.000 1.048 199 T CA 1.381 63.472 62.100 -0.015 0.000 1.139 199 T CB -0.095 68.766 68.868 -0.013 0.000 0.874 199 T HN 0.321 nan 8.240 nan 0.000 0.455 200 K N 1.173 121.565 120.400 -0.013 0.000 2.020 200 K HA -0.158 4.162 4.320 0.000 0.000 0.212 200 K C 2.510 179.102 176.600 -0.013 0.000 1.050 200 K CA 1.575 57.855 56.287 -0.012 0.000 0.929 200 K CB -0.359 32.134 32.500 -0.012 0.000 0.714 200 K HN 0.297 nan 8.250 nan 0.000 0.443 201 A N 0.978 123.789 122.820 -0.016 0.000 1.898 201 A HA -0.115 4.205 4.320 0.000 0.000 0.216 201 A C 1.196 178.772 177.584 -0.014 0.000 1.181 201 A CA 1.205 53.232 52.037 -0.016 0.000 0.620 201 A CB -0.303 18.685 19.000 -0.020 0.000 0.819 201 A HN 0.355 nan 8.150 nan 0.000 0.442 202 N N 1.018 119.710 118.700 -0.015 0.000 2.767 202 N HA 0.216 4.956 4.740 0.000 0.000 0.238 202 N C -0.971 174.533 175.510 -0.011 0.000 1.083 202 N CA -0.235 52.807 53.050 -0.013 0.000 0.964 202 N CB 0.146 38.624 38.487 -0.015 0.000 1.252 202 N HN 0.312 nan 8.380 nan 0.000 0.512 203 E N 2.012 122.206 120.200 -0.010 0.000 2.415 203 E HA 0.023 4.373 4.350 0.000 0.000 0.260 203 E C -0.924 175.671 176.600 -0.008 0.000 1.016 203 E CA 0.452 56.847 56.400 -0.008 0.000 0.924 203 E CB 0.056 29.752 29.700 -0.007 0.000 0.961 203 E HN 0.378 nan 8.360 nan 0.000 0.459 204 D N 2.802 123.197 120.400 -0.008 0.000 4.248 204 D HA -0.156 4.484 4.640 0.000 0.000 0.248 204 D C -1.160 175.134 176.300 -0.009 0.000 1.056 204 D CA 0.728 54.723 54.000 -0.008 0.000 1.191 204 D CB -1.253 39.542 40.800 -0.007 0.000 0.870 204 D HN 0.360 nan 8.370 nan 0.000 0.410 205 I N 0.050 120.614 120.570 -0.010 0.000 2.404 205 I HA 0.299 4.469 4.170 0.000 0.000 0.293 205 I C 1.025 177.135 176.117 -0.011 0.000 0.992 205 I CA -0.969 60.324 61.300 -0.012 0.000 1.149 205 I CB 1.543 39.534 38.000 -0.014 0.000 1.315 205 I HN -0.135 nan 8.210 nan 0.000 0.446 206 K N 5.562 125.956 120.400 -0.011 0.000 2.380 206 K HA 0.172 4.492 4.320 0.000 0.000 0.267 206 K C -2.166 174.427 176.600 -0.012 0.000 0.990 206 K CA -1.154 55.127 56.287 -0.010 0.000 0.946 206 K CB 0.392 32.887 32.500 -0.009 0.000 0.937 206 K HN 0.316 nan 8.250 nan 0.000 0.491 207 P HA 0.120 nan 4.420 nan 0.000 0.219 207 P C -1.209 176.084 177.300 -0.013 0.000 1.832 207 P CA -0.022 63.071 63.100 -0.013 0.000 1.014 207 P CB 0.273 31.967 31.700 -0.011 0.000 1.939 208 E N -1.543 118.649 120.200 -0.014 0.000 1.201 208 E HA -0.095 4.255 4.350 0.000 0.000 0.199 208 E C 0.925 177.516 176.600 -0.016 0.000 0.810 208 E CA -0.031 56.360 56.400 -0.014 0.000 0.897 208 E CB -2.233 27.461 29.700 -0.011 0.000 4.595 208 E HN -0.088 nan 8.360 nan 0.000 0.578 209 N N 1.088 119.779 118.700 -0.015 0.000 2.513 209 N HA -0.013 4.727 4.740 0.000 0.000 0.187 209 N C 0.098 175.595 175.510 -0.022 0.000 1.056 209 N CA 1.262 54.302 53.050 -0.017 0.000 0.907 209 N CB 0.294 38.771 38.487 -0.015 0.000 0.954 209 N HN 0.398 nan 8.380 nan 0.000 0.445 210 V N -2.834 117.066 119.914 -0.024 0.000 2.815 210 V HA 0.580 4.700 4.120 0.000 0.000 0.314 210 V C -0.571 175.504 176.094 -0.032 0.000 1.064 210 V CA -1.190 61.092 62.300 -0.029 0.000 0.952 210 V CB 2.170 33.977 31.823 -0.028 0.000 1.020 210 V HN -0.215 nan 8.190 nan 0.000 0.439 211 D N 1.164 121.541 120.400 -0.038 0.000 2.649 211 D HA 0.700 5.340 4.640 0.000 0.000 0.249 211 D C -1.032 175.243 176.300 -0.043 0.000 1.112 211 D CA -0.134 53.842 54.000 -0.040 0.000 0.850 211 D CB 2.144 42.915 40.800 -0.047 0.000 1.399 211 D HN 0.657 nan 8.370 nan 0.000 0.503 212 V N 2.025 121.911 119.914 -0.047 0.000 2.540 212 V HA 0.629 4.749 4.120 0.000 0.000 0.302 212 V C -0.468 175.570 176.094 -0.094 0.000 1.035 212 V CA -0.811 61.452 62.300 -0.062 0.000 0.873 212 V CB 1.545 33.330 31.823 -0.062 0.000 0.992 212 V HN 0.711 nan 8.190 nan 0.000 0.428 213 C N 5.954 125.187 119.300 -0.111 0.000 2.516 213 C HA 0.694 5.154 4.460 0.000 0.000 0.338 213 C C -0.516 174.336 174.990 -0.230 0.000 1.132 213 C CA -0.478 58.404 59.018 -0.227 0.000 1.310 213 C CB 0.775 28.442 27.740 -0.122 0.000 1.898 213 C HN 0.759 nan 8.230 nan 0.000 0.452 214 I N 4.096 124.473 120.570 -0.323 0.000 2.378 214 I HA 0.501 4.671 4.170 0.000 0.000 0.291 214 I C -0.079 175.920 176.117 -0.195 0.000 0.992 214 I CA -0.241 60.940 61.300 -0.199 0.000 1.154 214 I CB 0.877 38.788 38.000 -0.149 0.000 1.315 214 I HN 0.471 nan 8.210 nan 0.000 0.448 215 I N 5.869 126.395 120.570 -0.074 0.000 2.359 215 I HA 0.252 4.422 4.170 0.000 0.000 0.284 215 I C 0.078 176.194 176.117 -0.002 0.000 1.018 215 I CA -0.514 60.785 61.300 -0.002 0.000 1.173 215 I CB 1.255 39.296 38.000 0.068 0.000 1.326 215 I HN 0.621 nan 8.210 nan 0.000 0.462 216 T N 2.260 116.813 114.554 -0.002 0.000 2.869 216 T HA 0.122 4.472 4.350 0.000 0.000 0.295 216 T C 0.821 175.533 174.700 0.021 0.000 0.987 216 T CA -0.614 61.488 62.100 0.003 0.000 1.109 216 T CB 2.427 71.293 68.868 -0.004 0.000 0.932 216 T HN 0.327 nan 8.240 nan 0.000 0.518 217 V N 1.816 121.741 119.914 0.018 0.000 3.510 217 V HA 0.022 4.142 4.120 0.000 0.000 0.270 217 V C 1.266 177.374 176.094 0.024 0.000 1.201 217 V CA 0.840 63.155 62.300 0.025 0.000 1.166 217 V CB -0.867 30.967 31.823 0.018 0.000 0.825 217 V HN 0.740 nan 8.190 nan 0.000 0.484 218 K N 1.804 122.214 120.400 0.018 0.000 2.665 218 K HA 0.157 4.477 4.320 0.000 0.000 0.214 218 K C 0.273 176.885 176.600 0.019 0.000 1.032 218 K CA 0.850 57.145 56.287 0.015 0.000 1.198 218 K CB -0.267 32.237 32.500 0.008 0.000 0.941 218 K HN 0.883 nan 8.250 nan 0.000 0.491 219 D N -3.581 116.837 120.400 0.029 0.000 3.531 219 D HA 0.006 4.646 4.640 0.000 0.000 0.443 219 D C 0.075 176.404 176.300 0.048 0.000 0.722 219 D CA 0.238 54.257 54.000 0.033 0.000 0.931 219 D CB -0.796 40.022 40.800 0.029 0.000 1.666 219 D HN -0.025 nan 8.370 nan 0.000 0.244 220 A N 0.110 122.967 122.820 0.060 0.000 2.739 220 A HA -0.109 4.211 4.320 0.000 0.000 0.296 220 A C 0.256 177.912 177.584 0.121 0.000 1.488 220 A CA 1.591 53.684 52.037 0.093 0.000 0.746 220 A CB -1.631 17.417 19.000 0.080 0.000 1.047 220 A HN 0.654 nan 8.150 nan 0.000 0.477 221 Q N -1.053 118.815 119.800 0.113 0.000 2.456 221 Q HA 0.732 5.072 4.340 0.000 0.000 0.284 221 Q C -1.496 174.604 176.000 0.168 0.000 1.061 221 Q CA -0.717 55.169 55.803 0.139 0.000 0.799 221 Q CB 1.729 30.524 28.738 0.096 0.000 1.445 221 Q HN 0.979 nan 8.270 nan 0.000 0.411 222 F N 2.396 122.367 119.950 0.035 0.000 2.444 222 F HA 0.626 5.153 4.527 0.000 0.000 0.342 222 F C -0.890 174.920 175.800 0.018 0.000 1.121 222 F CA -0.373 57.642 58.000 0.025 0.000 0.997 222 F CB 1.214 40.233 39.000 0.031 0.000 1.130 222 F HN 0.451 nan 8.300 nan 0.000 0.454 223 K N 4.156 124.184 120.400 -0.621 0.000 2.350 223 K HA 0.553 4.873 4.320 0.000 0.000 0.241 223 K C -1.411 174.824 176.600 -0.609 0.000 0.994 223 K CA -0.763 55.250 56.287 -0.457 0.000 0.839 223 K CB 1.423 33.796 32.500 -0.210 0.000 1.244 223 K HN 0.452 nan 8.250 nan 0.000 0.443 224 K N 1.583 121.803 120.400 -0.301 0.000 2.267 224 K HA 0.512 4.832 4.320 0.000 0.000 0.246 224 K C -0.635 175.892 176.600 -0.122 0.000 0.954 224 K CA -0.586 55.581 56.287 -0.200 0.000 0.824 224 K CB 1.522 33.980 32.500 -0.071 0.000 1.167 224 K HN 0.601 nan 8.250 nan 0.000 0.431 225 I N 4.381 124.895 120.570 -0.094 0.000 2.389 225 I HA 0.240 4.410 4.170 0.000 0.000 0.288 225 I C -1.979 174.113 176.117 -0.041 0.000 0.999 225 I CA -2.137 59.124 61.300 -0.064 0.000 1.129 225 I CB 2.303 40.264 38.000 -0.064 0.000 1.288 225 I HN 0.267 nan 8.210 nan 0.000 0.444 226 P HA 0.136 nan 4.420 nan 0.000 0.274 226 P C -0.195 177.094 177.300 -0.019 0.000 1.231 226 P CA -0.232 62.856 63.100 -0.020 0.000 0.790 226 P CB 0.999 32.689 31.700 -0.016 0.000 0.951 227 V N 2.576 122.482 119.914 -0.014 0.000 3.178 227 V HA -0.098 4.022 4.120 0.000 0.000 0.306 227 V C 1.567 177.653 176.094 -0.013 0.000 1.107 227 V CA 0.875 63.167 62.300 -0.014 0.000 1.195 227 V CB -0.493 31.324 31.823 -0.010 0.000 0.993 227 V HN 0.803 nan 8.190 nan 0.000 0.493 228 E N 0.185 120.377 120.200 -0.013 0.000 4.851 228 E HA -0.221 4.129 4.350 0.000 0.000 0.191 228 E C 1.564 178.156 176.600 -0.014 0.000 0.953 228 E CA 1.574 57.967 56.400 -0.012 0.000 2.275 228 E CB -1.059 28.635 29.700 -0.010 0.000 1.723 228 E HN 0.902 nan 8.360 nan 0.000 0.514 229 E N 0.841 121.031 120.200 -0.017 0.000 2.038 229 E HA -0.080 4.270 4.350 0.000 0.000 0.195 229 E C 2.427 179.015 176.600 -0.020 0.000 1.000 229 E CA 1.415 57.803 56.400 -0.019 0.000 0.803 229 E CB -0.467 29.219 29.700 -0.024 0.000 0.750 229 E HN 0.526 nan 8.360 nan 0.000 0.448 230 I N 1.297 121.855 120.570 -0.021 0.000 2.087 230 I HA -0.356 3.814 4.170 0.000 0.000 0.240 230 I C 2.701 178.808 176.117 -0.017 0.000 1.054 230 I CA 1.787 63.074 61.300 -0.021 0.000 1.311 230 I CB -0.435 37.552 38.000 -0.021 0.000 1.024 230 I HN 0.094 nan 8.210 nan 0.000 0.402 231 K N 1.644 122.035 120.400 -0.015 0.000 1.984 231 K HA -0.192 4.128 4.320 0.000 0.000 0.209 231 K C 2.138 178.731 176.600 -0.012 0.000 1.046 231 K CA 1.557 57.836 56.287 -0.013 0.000 0.934 231 K CB -0.084 32.409 32.500 -0.011 0.000 0.717 231 K HN 0.151 nan 8.250 nan 0.000 0.438 232 K N 0.437 120.829 120.400 -0.012 0.000 2.293 232 K HA -0.152 4.168 4.320 0.000 0.000 0.204 232 K C 1.888 178.481 176.600 -0.012 0.000 1.045 232 K CA 1.217 57.497 56.287 -0.011 0.000 0.933 232 K CB -0.057 32.437 32.500 -0.011 0.000 0.736 232 K HN 0.257 nan 8.250 nan 0.000 0.463 233 L N -0.089 121.126 121.223 -0.013 0.000 2.463 233 L HA 0.109 4.449 4.340 0.000 0.000 0.219 233 L C 1.894 178.756 176.870 -0.013 0.000 1.088 233 L CA 0.027 54.859 54.840 -0.014 0.000 0.849 233 L CB 0.139 42.188 42.059 -0.016 0.000 1.012 233 L HN 0.128 nan 8.230 nan 0.000 0.468 234 I N 0.215 120.777 120.570 -0.013 0.000 3.550 234 I HA -0.122 4.048 4.170 0.000 0.000 0.295 234 I C 1.723 177.834 176.117 -0.010 0.000 1.291 234 I CA 0.387 61.680 61.300 -0.012 0.000 1.298 234 I CB 0.061 38.053 38.000 -0.013 0.000 1.026 234 I HN 0.308 nan 8.210 nan 0.000 0.491 235 E N 1.340 121.534 120.200 -0.010 0.000 2.042 235 E HA -0.061 4.289 4.350 0.000 0.000 0.189 235 E C 0.681 177.276 176.600 -0.008 0.000 0.974 235 E CA 0.522 56.917 56.400 -0.009 0.000 0.806 235 E CB -0.178 29.516 29.700 -0.008 0.000 0.769 235 E HN 0.417 nan 8.360 nan 0.000 0.451 236 K N 1.662 122.057 120.400 -0.008 0.000 1.981 236 K HA 0.078 4.398 4.320 0.000 0.000 0.220 236 K C 0.353 176.949 176.600 -0.007 0.000 1.176 236 K CA -0.030 56.253 56.287 -0.008 0.000 1.181 236 K CB 0.272 32.768 32.500 -0.008 0.000 1.218 236 K HN -0.091 nan 8.250 nan 0.000 0.260 237 V N 0.682 120.591 119.914 -0.007 0.000 3.093 237 V HA -0.085 4.035 4.120 0.000 0.000 0.251 237 V C 0.759 176.849 176.094 -0.006 0.000 1.719 237 V CA 0.154 62.450 62.300 -0.007 0.000 1.026 237 V CB 0.413 32.231 31.823 -0.008 0.000 0.926 237 V HN 0.281 nan 8.190 nan 0.000 0.396 238 K N 1.822 122.219 120.400 -0.006 0.000 2.486 238 K HA 0.059 4.379 4.320 0.000 0.000 0.194 238 K C 1.358 177.955 176.600 -0.005 0.000 1.033 238 K CA 0.593 56.877 56.287 -0.006 0.000 1.004 238 K CB -0.162 32.335 32.500 -0.005 0.000 0.798 238 K HN 0.647 nan 8.250 nan 0.000 0.495 239 K N -0.256 120.141 120.400 -0.005 0.000 2.437 239 K HA 0.204 4.524 4.320 0.000 0.000 0.205 239 K C 0.408 177.005 176.600 -0.004 0.000 1.026 239 K CA -0.048 56.236 56.287 -0.005 0.000 1.153 239 K CB 0.490 32.987 32.500 -0.005 0.000 0.863 239 K HN -0.196 nan 8.250 nan 0.000 0.502 240 K N 0.523 120.920 120.400 -0.005 0.000 2.425 240 K HA 0.209 4.529 4.320 0.000 0.000 0.201 240 K C 0.521 177.118 176.600 -0.004 0.000 1.128 240 K CA 0.075 56.360 56.287 -0.004 0.000 1.000 240 K CB 0.596 33.093 32.500 -0.005 0.000 0.961 240 K HN 0.127 nan 8.250 nan 0.000 0.555 241 L N 3.152 124.373 121.223 -0.004 0.000 2.648 241 L HA 0.176 4.516 4.340 0.000 0.000 0.238 241 L C -1.168 175.700 176.870 -0.004 0.000 1.316 241 L CA -0.208 54.630 54.840 -0.004 0.000 1.241 241 L CB -0.839 41.218 42.059 -0.004 0.000 1.499 241 L HN 0.131 nan 8.230 nan 0.000 0.411 242 N N 0.031 118.729 118.700 -0.003 0.000 2.594 242 N HA 0.185 4.925 4.740 0.000 0.000 0.280 242 N C -0.138 175.371 175.510 -0.003 0.000 1.156 242 N CA -0.852 52.196 53.050 -0.003 0.000 0.831 242 N CB 1.038 39.523 38.487 -0.003 0.000 1.379 242 N HN 0.353 nan 8.380 nan 0.000 0.536 243 E N -0.328 119.871 120.200 -0.002 0.000 2.735 243 E HA -0.381 3.969 4.350 0.000 0.000 0.261 243 E C -1.011 175.588 176.600 -0.002 0.000 1.137 243 E CA 1.492 57.891 56.400 -0.002 0.000 0.754 243 E CB -1.527 28.172 29.700 -0.002 0.000 1.352 243 E HN 0.773 nan 8.360 nan 0.000 0.430 244 E N 0.000 120.199 120.200 -0.002 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 244 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440