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 1ma7_1_A DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRIAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL DSETGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.702 174.700 0.004 0.000 1.109 19 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 19 T CB 0.000 68.871 68.868 0.005 0.000 0.612 20 S N 0.921 116.626 115.700 0.008 0.000 2.489 20 S HA 0.055 4.525 4.470 0.000 0.000 0.228 20 S C 1.105 175.722 174.600 0.029 0.000 0.995 20 S CA 1.485 59.697 58.200 0.020 0.000 0.934 20 S CB -0.402 62.810 63.200 0.020 0.000 0.771 20 S HN 0.712 nan 8.310 nan 0.000 0.522 21 D N 1.141 121.554 120.400 0.022 0.000 2.194 21 D HA 0.006 4.646 4.640 0.000 0.000 0.204 21 D C 1.871 178.188 176.300 0.028 0.000 0.964 21 D CA 0.746 54.760 54.000 0.023 0.000 0.846 21 D CB -0.167 40.643 40.800 0.017 0.000 0.962 21 D HN 0.484 nan 8.370 nan 0.000 0.490 22 E N -0.031 120.185 120.200 0.026 0.000 2.072 22 E HA -0.099 4.251 4.350 0.000 0.000 0.191 22 E C 1.933 178.559 176.600 0.042 0.000 0.985 22 E CA 0.487 56.904 56.400 0.029 0.000 0.801 22 E CB 0.204 29.917 29.700 0.021 0.000 0.750 22 E HN -0.020 nan 8.360 nan 0.000 0.452 23 V N 0.971 120.914 119.914 0.048 0.000 2.453 23 V HA -0.214 3.906 4.120 0.000 0.000 0.247 23 V C 2.431 178.577 176.094 0.087 0.000 1.048 23 V CA 2.016 64.363 62.300 0.079 0.000 1.049 23 V CB -0.399 31.484 31.823 0.099 0.000 0.672 23 V HN 0.259 nan 8.190 nan 0.000 0.457 24 R N 0.981 121.521 120.500 0.067 0.000 2.115 24 R HA -0.201 4.139 4.340 0.000 0.000 0.230 24 R C 2.157 178.488 176.300 0.051 0.000 1.111 24 R CA 1.984 58.117 56.100 0.054 0.000 0.976 24 R CB -0.284 30.040 30.300 0.039 0.000 0.870 24 R HN 0.421 nan 8.270 nan 0.000 0.445 25 K N 0.597 121.027 120.400 0.050 0.000 2.155 25 K HA -0.016 4.304 4.320 0.000 0.000 0.203 25 K C 1.463 178.104 176.600 0.068 0.000 1.052 25 K CA 1.542 57.859 56.287 0.051 0.000 0.948 25 K CB -0.043 32.483 32.500 0.043 0.000 0.728 25 K HN 0.216 nan 8.250 nan 0.000 0.448 26 N N 0.534 119.279 118.700 0.074 0.000 2.216 26 N HA -0.069 4.671 4.740 0.000 0.000 0.183 26 N C 1.596 177.172 175.510 0.111 0.000 1.017 26 N CA 1.260 54.365 53.050 0.090 0.000 0.861 26 N CB -0.076 38.463 38.487 0.087 0.000 0.986 26 N HN 0.218 nan 8.380 nan 0.000 0.428 27 L N 0.380 121.664 121.223 0.101 0.000 2.217 27 L HA 0.016 4.356 4.340 0.000 0.000 0.211 27 L C 2.220 179.174 176.870 0.140 0.000 1.107 27 L CA 0.640 55.547 54.840 0.112 0.000 0.783 27 L CB -0.251 41.844 42.059 0.061 0.000 0.919 27 L HN 0.107 nan 8.230 nan 0.000 0.442 28 M N -0.907 118.759 119.600 0.110 0.000 2.288 28 M HA -0.126 4.354 4.480 0.000 0.000 0.266 28 M C 1.534 177.928 176.300 0.156 0.000 1.072 28 M CA 1.155 56.526 55.300 0.119 0.000 1.132 28 M CB -0.306 32.336 32.600 0.070 0.000 1.386 28 M HN 0.125 nan 8.290 nan 0.000 0.432 29 D N 0.494 120.976 120.400 0.136 0.000 2.117 29 D HA -0.120 4.520 4.640 0.000 0.000 0.198 29 D C 1.970 178.377 176.300 0.179 0.000 0.982 29 D CA 1.219 55.299 54.000 0.134 0.000 0.828 29 D CB -0.136 40.733 40.800 0.114 0.000 0.967 29 D HN 0.306 nan 8.370 nan 0.000 0.464 30 M N -0.632 119.101 119.600 0.221 0.000 2.086 30 M HA -0.173 4.307 4.480 0.000 0.000 0.261 30 M C 2.051 178.541 176.300 0.317 0.000 1.067 30 M CA 1.169 56.657 55.300 0.312 0.000 1.116 30 M CB -0.171 32.629 32.600 0.333 0.000 1.348 30 M HN -0.010 nan 8.290 nan 0.000 0.407 31 F N 0.358 120.384 119.950 0.128 0.000 2.206 31 F HA -0.130 4.397 4.527 0.000 0.000 0.298 31 F C 2.530 178.346 175.800 0.027 0.000 1.090 31 F CA 1.424 59.439 58.000 0.026 0.000 1.323 31 F CB -0.368 38.617 39.000 -0.025 0.000 1.028 31 F HN 0.013 nan 8.300 nan 0.000 0.492 32 R N 0.069 120.725 120.500 0.261 0.000 2.096 32 R HA -0.140 4.200 4.340 0.000 0.000 0.235 32 R C 0.227 176.558 176.300 0.051 0.000 1.127 32 R CA 1.937 58.140 56.100 0.173 0.000 0.968 32 R CB -0.333 30.057 30.300 0.150 0.000 0.861 32 R HN 0.152 nan 8.270 nan 0.000 0.440 33 D N 0.030 120.470 120.400 0.066 0.000 2.892 33 D HA 0.043 4.683 4.640 0.000 0.000 0.291 33 D C 0.730 177.091 176.300 0.101 0.000 1.341 33 D CA -0.101 53.927 54.000 0.047 0.000 0.844 33 D CB 0.518 41.346 40.800 0.047 0.000 1.093 33 D HN 0.374 nan 8.370 nan 0.000 0.480 34 R N -0.034 120.504 120.500 0.062 0.000 2.152 34 R HA -0.080 4.260 4.340 0.000 0.000 0.232 34 R C 1.132 177.668 176.300 0.394 0.000 1.117 34 R CA 0.745 57.025 56.100 0.300 0.000 0.981 34 R CB -0.341 29.733 30.300 -0.377 0.000 0.870 34 R HN 0.141 nan 8.270 nan 0.000 0.451 35 Q N 0.614 120.477 119.800 0.105 0.000 2.557 35 Q HA 0.049 4.389 4.340 0.000 0.000 0.217 35 Q C 1.570 177.579 176.000 0.016 0.000 0.978 35 Q CA 0.678 56.528 55.803 0.078 0.000 0.950 35 Q CB 0.185 28.923 28.738 0.000 0.000 0.991 35 Q HN 0.540 nan 8.270 nan 0.000 0.533 36 A N -0.245 122.535 122.820 -0.066 0.000 2.167 36 A HA 0.074 4.394 4.320 0.000 0.000 0.214 36 A C 0.150 177.301 177.584 -0.723 0.000 1.151 36 A CA 0.586 52.374 52.037 -0.414 0.000 0.735 36 A CB 0.271 18.921 19.000 -0.584 0.000 0.802 36 A HN 0.179 nan 8.150 nan 0.000 0.467 37 F N -2.074 117.912 119.950 0.060 0.000 2.631 37 F HA 0.547 5.074 4.527 0.000 0.000 0.328 37 F C 0.732 176.555 175.800 0.038 0.000 1.067 37 F CA -0.940 57.010 58.000 -0.085 0.000 0.969 37 F CB 1.186 39.890 39.000 -0.494 0.000 1.332 37 F HN -0.223 nan 8.300 nan 0.000 0.490 38 S N 0.464 116.283 115.700 0.197 0.000 2.614 38 S HA 0.043 4.513 4.470 0.000 0.000 0.265 38 S C 1.255 176.000 174.600 0.242 0.000 1.303 38 S CA -0.485 57.812 58.200 0.162 0.000 1.000 38 S CB 0.958 64.232 63.200 0.122 0.000 0.935 38 S HN 0.769 nan 8.310 nan 0.000 0.551 39 E N 1.139 121.416 120.200 0.128 0.000 2.110 39 E HA -0.222 4.128 4.350 0.000 0.000 0.193 39 E C 1.101 177.781 176.600 0.133 0.000 0.988 39 E CA 1.388 57.865 56.400 0.127 0.000 0.804 39 E CB -0.194 29.469 29.700 -0.061 0.000 0.745 39 E HN 0.708 nan 8.360 nan 0.000 0.458 40 H N 0.581 119.731 119.070 0.133 0.000 2.353 40 H HA -0.063 4.493 4.556 0.000 0.000 0.300 40 H C 2.247 177.612 175.328 0.062 0.000 1.090 40 H CA 2.074 58.175 56.048 0.088 0.000 1.327 40 H CB -0.722 29.077 29.762 0.061 0.000 1.383 40 H HN 0.253 nan 8.280 nan 0.000 0.508 41 T N -0.013 114.627 114.554 0.142 0.000 2.720 41 T HA -0.201 4.149 4.350 0.000 0.000 0.268 41 T C 2.005 176.641 174.700 -0.107 0.000 1.037 41 T CA 1.342 63.412 62.100 -0.051 0.000 1.144 41 T CB -0.532 68.234 68.868 -0.170 0.000 0.864 41 T HN 0.453 nan 8.240 nan 0.000 0.444 42 W N 1.683 122.996 121.300 0.021 0.000 2.381 42 W HA 0.011 4.671 4.660 0.000 0.000 0.301 42 W C 2.541 179.065 176.519 0.008 0.000 1.205 42 W CA 0.161 57.504 57.345 -0.003 0.000 1.285 42 W CB -0.008 29.460 29.460 0.012 0.000 1.133 42 W HN 0.020 nan 8.180 nan 0.000 0.521 43 K N -0.354 120.213 120.400 0.278 0.000 2.063 43 K HA -0.169 4.151 4.320 0.000 0.000 0.208 43 K C 1.786 178.457 176.600 0.119 0.000 1.048 43 K CA 1.281 57.677 56.287 0.182 0.000 0.928 43 K CB -0.738 31.871 32.500 0.182 0.000 0.713 43 K HN 0.208 nan 8.250 nan 0.000 0.442 44 M N 0.428 120.080 119.600 0.087 0.000 2.175 44 M HA -0.084 4.396 4.480 0.000 0.000 0.264 44 M C 2.266 178.561 176.300 -0.008 0.000 1.063 44 M CA 0.867 56.181 55.300 0.023 0.000 1.119 44 M CB -0.969 31.632 32.600 0.000 0.000 1.377 44 M HN 0.061 nan 8.290 nan 0.000 0.415 45 L N 0.665 121.887 121.223 -0.002 0.000 2.046 45 L HA -0.144 4.196 4.340 0.000 0.000 0.208 45 L C 1.998 178.907 176.870 0.066 0.000 1.077 45 L CA 1.635 56.471 54.840 -0.007 0.000 0.747 45 L CB -0.801 41.221 42.059 -0.063 0.000 0.896 45 L HN 0.115 nan 8.230 nan 0.000 0.432 46 L N -0.757 120.536 121.223 0.117 0.000 2.056 46 L HA -0.116 4.224 4.340 0.000 0.000 0.207 46 L C 2.817 179.715 176.870 0.048 0.000 1.078 46 L CA 1.913 56.811 54.840 0.096 0.000 0.749 46 L CB -1.803 40.319 42.059 0.105 0.000 0.901 46 L HN 0.445 nan 8.230 nan 0.000 0.433 47 S N -0.638 115.086 115.700 0.039 0.000 2.359 47 S HA -0.161 4.309 4.470 0.000 0.000 0.224 47 S C 2.111 176.711 174.600 0.001 0.000 1.035 47 S CA 1.649 59.863 58.200 0.023 0.000 1.018 47 S CB -0.182 63.030 63.200 0.020 0.000 0.876 47 S HN 0.184 nan 8.310 nan 0.000 0.448 48 V N 1.045 120.918 119.914 -0.069 0.000 2.343 48 V HA -0.208 3.912 4.120 0.000 0.000 0.247 48 V C 2.679 178.820 176.094 0.078 0.000 1.051 48 V CA 1.879 64.100 62.300 -0.132 0.000 1.036 48 V CB -1.076 30.609 31.823 -0.230 0.000 0.654 48 V HN 0.677 nan 8.190 nan 0.000 0.451 49 C N -0.410 118.945 119.300 0.091 0.000 2.429 49 C HA -0.140 4.320 4.460 0.000 0.000 0.277 49 C C 2.903 177.892 174.990 -0.002 0.000 1.262 49 C CA 0.897 59.996 59.018 0.134 0.000 1.733 49 C CB -1.180 26.622 27.740 0.104 0.000 2.010 49 C HN 0.490 nan 8.230 nan 0.000 0.483 50 R N 0.676 121.164 120.500 -0.021 0.000 2.096 50 R HA -0.120 4.220 4.340 0.000 0.000 0.235 50 R C 2.363 178.673 176.300 0.018 0.000 1.127 50 R CA 1.737 57.805 56.100 -0.053 0.000 0.968 50 R CB -0.324 29.965 30.300 -0.018 0.000 0.861 50 R HN 0.506 nan 8.270 nan 0.000 0.440 51 S N 0.144 115.924 115.700 0.133 0.000 2.345 51 S HA -0.155 4.315 4.470 0.000 0.000 0.219 51 S C 1.379 176.151 174.600 0.287 0.000 1.031 51 S CA 0.923 59.288 58.200 0.276 0.000 0.984 51 S CB -0.396 63.071 63.200 0.446 0.000 0.874 51 S HN 0.552 nan 8.310 nan 0.000 0.451 52 W N 2.727 124.035 121.300 0.014 0.000 2.338 52 W HA -0.205 4.455 4.660 0.000 0.000 0.304 52 W C 2.213 178.698 176.519 -0.057 0.000 1.212 52 W CA 1.312 58.496 57.345 -0.269 0.000 1.264 52 W CB -0.443 28.870 29.460 -0.244 0.000 1.142 52 W HN 0.334 nan 8.180 nan 0.000 0.512 53 A N 1.151 123.840 122.820 -0.218 0.000 1.930 53 A HA -0.041 4.279 4.320 0.000 0.000 0.217 53 A C 2.162 179.556 177.584 -0.317 0.000 1.175 53 A CA 2.386 54.123 52.037 -0.500 0.000 0.627 53 A CB -1.252 17.256 19.000 -0.819 0.000 0.815 53 A HN 0.370 nan 8.150 nan 0.000 0.443 54 A N -1.697 121.033 122.820 -0.151 0.000 1.930 54 A HA -0.110 4.210 4.320 0.000 0.000 0.217 54 A C 1.972 179.521 177.584 -0.058 0.000 1.175 54 A CA 1.406 53.396 52.037 -0.078 0.000 0.627 54 A CB -0.751 18.255 19.000 0.010 0.000 0.815 54 A HN 0.881 nan 8.150 nan 0.000 0.443 55 W N -0.384 120.780 121.300 -0.226 0.000 2.453 55 W HA -0.123 4.537 4.660 0.000 0.000 0.289 55 W C 2.130 178.457 176.519 -0.320 0.000 1.215 55 W CA 1.308 58.483 57.345 -0.282 0.000 1.297 55 W CB -0.435 28.862 29.460 -0.271 0.000 1.113 55 W HN 0.304 nan 8.180 nan 0.000 0.551 56 C N 0.977 120.104 119.300 -0.288 0.000 2.413 56 C HA -0.188 4.272 4.460 0.000 0.000 0.276 56 C C 2.769 177.487 174.990 -0.452 0.000 1.236 56 C CA 1.829 60.544 59.018 -0.504 0.000 1.735 56 C CB -1.330 26.105 27.740 -0.508 0.000 2.031 56 C HN 0.474 nan 8.230 nan 0.000 0.474 57 K N 0.460 120.670 120.400 -0.316 0.000 1.991 57 K HA -0.207 4.113 4.320 0.000 0.000 0.212 57 K C 1.954 178.390 176.600 -0.274 0.000 1.049 57 K CA 1.698 57.845 56.287 -0.233 0.000 0.932 57 K CB -0.570 31.825 32.500 -0.174 0.000 0.717 57 K HN 0.288 nan 8.250 nan 0.000 0.441 58 L N 1.893 122.934 121.223 -0.303 0.000 2.081 58 L HA -0.188 4.152 4.340 0.000 0.000 0.212 58 L C 1.244 177.874 176.870 -0.400 0.000 1.080 58 L CA 1.883 56.544 54.840 -0.299 0.000 0.754 58 L CB -0.458 41.433 42.059 -0.280 0.000 0.893 58 L HN 0.335 nan 8.230 nan 0.000 0.433 59 N N 0.463 118.773 118.700 -0.651 0.000 2.270 59 N HA 0.012 4.752 4.740 0.000 0.000 0.198 59 N C -0.492 174.739 175.510 -0.466 0.000 1.117 59 N CA 0.450 53.081 53.050 -0.699 0.000 0.845 59 N CB 0.001 37.678 38.487 -1.351 0.000 0.980 59 N HN 0.433 nan 8.380 nan 0.000 0.486 60 N N 1.115 119.606 118.700 -0.348 0.000 2.708 60 N HA -0.172 4.568 4.740 0.000 0.000 0.255 60 N C -0.670 174.727 175.510 -0.187 0.000 1.046 60 N CA 0.870 53.792 53.050 -0.214 0.000 0.715 60 N CB -1.038 37.358 38.487 -0.151 0.000 0.895 60 N HN 0.242 nan 8.380 nan 0.000 0.545 61 R N 0.461 120.831 120.500 -0.217 0.000 2.854 61 R HA 0.456 4.796 4.340 0.000 0.000 0.271 61 R C 0.186 176.450 176.300 -0.060 0.000 0.994 61 R CA -0.788 55.240 56.100 -0.120 0.000 0.945 61 R CB 1.293 31.511 30.300 -0.136 0.000 1.194 61 R HN 0.208 nan 8.270 nan 0.000 0.476 62 K N 2.462 122.876 120.400 0.023 0.000 2.276 62 K HA 0.101 4.421 4.320 0.000 0.000 0.285 62 K C 0.543 177.223 176.600 0.134 0.000 1.062 62 K CA -0.308 56.022 56.287 0.071 0.000 0.918 62 K CB 0.475 33.003 32.500 0.047 0.000 1.055 62 K HN 0.676 nan 8.250 nan 0.000 0.477 63 W N 5.647 126.952 121.300 0.007 0.000 2.905 63 W HA 0.085 4.745 4.660 0.000 0.000 0.251 63 W C -0.882 176.058 176.519 0.701 0.000 1.305 63 W CA -0.173 57.229 57.345 0.094 0.000 1.465 63 W CB -0.165 29.132 29.460 -0.272 0.000 1.122 63 W HN 0.373 nan 8.180 nan 0.000 0.659 64 F N 2.495 122.121 119.950 -0.541 0.000 2.670 64 F HA 0.466 4.993 4.527 0.000 0.000 0.332 64 F C -2.661 172.942 175.800 -0.329 0.000 1.179 64 F CA -2.173 55.478 58.000 -0.581 0.000 1.076 64 F CB 0.623 38.798 39.000 -1.374 0.000 1.322 64 F HN -0.374 nan 8.300 nan 0.000 0.515 65 P HA 0.452 nan 4.420 nan 0.000 0.274 65 P C -1.176 176.140 177.300 0.027 0.000 1.237 65 P CA -0.402 62.346 63.100 -0.586 0.000 0.793 65 P CB 0.904 32.339 31.700 -0.441 0.000 0.977 66 A N 1.943 124.975 122.820 0.353 0.000 2.362 66 A HA 0.213 4.533 4.320 0.000 0.000 0.276 66 A C 0.228 177.865 177.584 0.088 0.000 1.153 66 A CA -0.309 51.903 52.037 0.292 0.000 0.813 66 A CB -0.108 18.841 19.000 -0.085 0.000 1.081 66 A HN 0.424 nan 8.150 nan 0.000 0.507 67 E N 3.348 123.664 120.200 0.193 0.000 2.301 67 E HA 0.185 4.535 4.350 0.000 0.000 0.275 67 E C -1.669 174.986 176.600 0.092 0.000 1.030 67 E CA -1.807 54.660 56.400 0.110 0.000 0.852 67 E CB 0.958 30.738 29.700 0.134 0.000 1.060 67 E HN 0.347 nan 8.360 nan 0.000 0.401 68 P HA -0.195 nan 4.420 nan 0.000 0.216 68 P C 0.866 178.206 177.300 0.066 0.000 1.157 68 P CA 1.384 64.493 63.100 0.016 0.000 0.880 68 P CB 0.369 32.070 31.700 0.002 0.000 0.791 69 E N -0.744 119.513 120.200 0.095 0.000 2.338 69 E HA -0.132 4.218 4.350 0.000 0.000 0.197 69 E C 1.287 178.008 176.600 0.202 0.000 1.007 69 E CA 0.905 57.379 56.400 0.122 0.000 0.849 69 E CB -0.563 29.203 29.700 0.109 0.000 0.774 69 E HN 0.394 nan 8.360 nan 0.000 0.506 70 D N 0.135 120.697 120.400 0.270 0.000 2.144 70 D HA -0.062 4.578 4.640 0.000 0.000 0.207 70 D C 2.162 178.727 176.300 0.442 0.000 0.970 70 D CA 0.513 54.795 54.000 0.470 0.000 0.853 70 D CB -0.282 40.884 40.800 0.610 0.000 1.007 70 D HN -0.011 nan 8.370 nan 0.000 0.469 71 V N 1.328 121.403 119.914 0.269 0.000 2.490 71 V HA -0.208 3.912 4.120 0.000 0.000 0.250 71 V C 2.532 178.679 176.094 0.089 0.000 1.061 71 V CA 1.447 63.785 62.300 0.063 0.000 1.064 71 V CB -0.439 31.273 31.823 -0.186 0.000 0.670 71 V HN 0.129 nan 8.190 nan 0.000 0.461 72 R N 0.195 120.742 120.500 0.078 0.000 2.070 72 R HA -0.188 4.152 4.340 0.000 0.000 0.233 72 R C 2.118 178.453 176.300 0.059 0.000 1.137 72 R CA 2.171 58.301 56.100 0.051 0.000 0.945 72 R CB -0.410 29.921 30.300 0.053 0.000 0.845 72 R HN 0.450 nan 8.270 nan 0.000 0.430 73 D N -0.441 120.033 120.400 0.123 0.000 2.133 73 D HA -0.216 4.424 4.640 0.000 0.000 0.195 73 D C 1.574 177.853 176.300 -0.035 0.000 0.997 73 D CA 1.226 55.321 54.000 0.158 0.000 0.840 73 D CB -0.403 40.632 40.800 0.391 0.000 0.947 73 D HN 0.306 nan 8.370 nan 0.000 0.452 74 Y N 1.094 121.114 120.300 -0.467 0.000 2.181 74 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 74 Y C 2.033 177.776 175.900 -0.262 0.000 1.146 74 Y CA 1.194 58.815 58.100 -0.798 0.000 1.164 74 Y CB -0.405 37.734 38.460 -0.534 0.000 0.982 74 Y HN -0.046 nan 8.280 nan 0.000 0.515 75 L N -0.501 120.595 121.223 -0.211 0.000 2.201 75 L HA -0.204 4.136 4.340 0.000 0.000 0.212 75 L C 2.275 179.033 176.870 -0.187 0.000 1.105 75 L CA 0.841 55.535 54.840 -0.244 0.000 0.775 75 L CB -0.475 41.516 42.059 -0.114 0.000 0.913 75 L HN 0.298 nan 8.230 nan 0.000 0.440 76 L N -1.622 119.543 121.223 -0.096 0.000 2.240 76 L HA -0.199 4.141 4.340 0.000 0.000 0.211 76 L C 2.533 179.383 176.870 -0.033 0.000 1.106 76 L CA 0.791 55.606 54.840 -0.042 0.000 0.793 76 L CB -0.414 41.660 42.059 0.026 0.000 0.927 76 L HN 0.251 nan 8.230 nan 0.000 0.446 77 Y N 0.918 121.103 120.300 -0.192 0.000 2.163 77 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 77 Y C 2.251 178.018 175.900 -0.221 0.000 1.136 77 Y CA 1.423 59.429 58.100 -0.156 0.000 1.147 77 Y CB -0.164 38.154 38.460 -0.237 0.000 0.987 77 Y HN -0.022 nan 8.280 nan 0.000 0.509 78 L N 0.487 121.443 121.223 -0.444 0.000 2.093 78 L HA -0.218 4.122 4.340 0.000 0.000 0.208 78 L C 2.650 179.303 176.870 -0.363 0.000 1.085 78 L CA 1.885 56.411 54.840 -0.523 0.000 0.755 78 L CB -0.842 40.874 42.059 -0.571 0.000 0.904 78 L HN 0.358 nan 8.230 nan 0.000 0.435 79 Q N 0.947 120.591 119.800 -0.260 0.000 2.079 79 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 79 Q C 2.095 177.999 176.000 -0.161 0.000 0.974 79 Q CA 1.826 57.523 55.803 -0.177 0.000 0.840 79 Q CB -0.130 28.535 28.738 -0.122 0.000 0.898 79 Q HN 0.425 nan 8.270 nan 0.000 0.430 80 A N 0.283 123.004 122.820 -0.165 0.000 2.235 80 A HA 0.044 4.364 4.320 0.000 0.000 0.208 80 A C 1.875 179.344 177.584 -0.192 0.000 1.172 80 A CA 0.166 52.123 52.037 -0.133 0.000 0.786 80 A CB -0.186 18.770 19.000 -0.073 0.000 0.804 80 A HN 0.227 nan 8.150 nan 0.000 0.479 81 R N -0.790 119.531 120.500 -0.298 0.000 2.297 81 R HA 0.061 4.401 4.340 0.000 0.000 0.197 81 R C 1.169 177.349 176.300 -0.201 0.000 0.943 81 R CA 0.799 56.705 56.100 -0.323 0.000 1.038 81 R CB -0.244 29.767 30.300 -0.480 0.000 0.957 81 R HN 0.733 nan 8.270 nan 0.000 0.484 82 G N 1.367 110.066 108.800 -0.169 0.000 2.147 82 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 82 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 82 G C 0.050 174.876 174.900 -0.122 0.000 1.005 82 G CA 0.049 45.077 45.100 -0.120 0.000 0.713 82 G HN 0.206 nan 8.290 nan 0.000 0.515 83 L N 0.256 121.384 121.223 -0.159 0.000 2.418 83 L HA 0.637 4.977 4.340 0.000 0.000 0.265 83 L C 1.408 178.207 176.870 -0.118 0.000 1.143 83 L CA -0.304 54.446 54.840 -0.150 0.000 0.809 83 L CB 0.902 42.831 42.059 -0.216 0.000 1.124 83 L HN 0.369 nan 8.230 nan 0.000 0.456 84 A N 2.152 124.919 122.820 -0.089 0.000 2.429 84 A HA 0.197 4.517 4.320 0.000 0.000 0.242 84 A C 1.091 178.633 177.584 -0.070 0.000 1.088 84 A CA -0.359 51.639 52.037 -0.064 0.000 0.784 84 A CB 0.418 19.395 19.000 -0.039 0.000 1.038 84 A HN 0.577 nan 8.150 nan 0.000 0.501 85 V N 0.594 120.477 119.914 -0.051 0.000 2.591 85 V HA -0.104 4.016 4.120 0.000 0.000 0.249 85 V C 2.362 178.435 176.094 -0.035 0.000 1.053 85 V CA 2.285 64.555 62.300 -0.050 0.000 1.068 85 V CB -0.699 31.102 31.823 -0.038 0.000 0.689 85 V HN 0.946 nan 8.190 nan 0.000 0.462 86 K N 0.198 120.586 120.400 -0.021 0.000 2.365 86 K HA -0.070 4.250 4.320 0.000 0.000 0.199 86 K C 1.916 178.521 176.600 0.008 0.000 1.045 86 K CA 1.278 57.563 56.287 -0.003 0.000 0.962 86 K CB -0.338 32.165 32.500 0.005 0.000 0.759 86 K HN 0.442 nan 8.250 nan 0.000 0.469 87 T N 0.094 114.643 114.554 -0.007 0.000 2.983 87 T HA 0.144 4.494 4.350 0.000 0.000 0.250 87 T C 1.571 176.277 174.700 0.010 0.000 1.037 87 T CA 0.784 62.895 62.100 0.020 0.000 1.142 87 T CB -0.024 68.828 68.868 -0.026 0.000 0.876 87 T HN 0.101 nan 8.240 nan 0.000 0.455 88 I N 1.197 121.716 120.570 -0.086 0.000 2.361 88 I HA -0.171 3.999 4.170 0.000 0.000 0.251 88 I C 2.642 178.749 176.117 -0.016 0.000 1.133 88 I CA 1.234 62.459 61.300 -0.125 0.000 1.413 88 I CB -0.356 37.553 38.000 -0.152 0.000 1.073 88 I HN 0.260 nan 8.210 nan 0.000 0.424 89 Q N 0.257 120.056 119.800 -0.000 0.000 2.119 89 Q HA -0.264 4.076 4.340 0.000 0.000 0.201 89 Q C 2.217 178.244 176.000 0.044 0.000 0.972 89 Q CA 1.438 57.248 55.803 0.012 0.000 0.847 89 Q CB -0.049 28.690 28.738 0.002 0.000 0.903 89 Q HN 0.354 nan 8.270 nan 0.000 0.433 90 Q N -0.125 119.723 119.800 0.081 0.000 2.084 90 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 90 Q C 1.495 177.559 176.000 0.106 0.000 0.978 90 Q CA 1.739 57.595 55.803 0.088 0.000 0.844 90 Q CB -0.138 28.668 28.738 0.114 0.000 0.898 90 Q HN 0.552 nan 8.270 nan 0.000 0.426 91 H N -0.920 118.162 119.070 0.021 0.000 2.357 91 H HA -0.098 4.458 4.556 0.000 0.000 0.301 91 H C 1.821 177.170 175.328 0.036 0.000 1.082 91 H CA 1.276 57.369 56.048 0.075 0.000 1.342 91 H CB 0.134 29.977 29.762 0.136 0.000 1.389 91 H HN 0.266 nan 8.280 nan 0.000 0.511 92 L N 1.012 122.307 121.223 0.119 0.000 2.093 92 L HA -0.014 4.326 4.340 0.000 0.000 0.208 92 L C 2.485 179.340 176.870 -0.024 0.000 1.085 92 L CA 1.665 56.512 54.840 0.012 0.000 0.755 92 L CB -1.017 41.037 42.059 -0.008 0.000 0.904 92 L HN 0.197 nan 8.230 nan 0.000 0.435 93 G N -1.256 107.539 108.800 -0.008 0.000 2.433 93 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 93 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 93 G C 1.351 176.221 174.900 -0.050 0.000 1.186 93 G CA 0.535 45.617 45.100 -0.030 0.000 0.779 93 G HN 0.439 nan 8.290 nan 0.000 0.543 94 Q N 0.192 119.961 119.800 -0.052 0.000 2.084 94 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 94 Q C 2.777 178.761 176.000 -0.027 0.000 0.978 94 Q CA 0.722 56.484 55.803 -0.069 0.000 0.844 94 Q CB -0.513 28.179 28.738 -0.077 0.000 0.898 94 Q HN 0.493 nan 8.270 nan 0.000 0.426 95 L N 0.893 122.097 121.223 -0.033 0.000 2.083 95 L HA -0.177 4.163 4.340 0.000 0.000 0.209 95 L C 1.976 178.864 176.870 0.030 0.000 1.083 95 L CA 0.800 55.621 54.840 -0.032 0.000 0.752 95 L CB -0.407 41.504 42.059 -0.247 0.000 0.899 95 L HN 0.209 nan 8.230 nan 0.000 0.433 96 N N 0.151 118.827 118.700 -0.040 0.000 2.216 96 N HA -0.174 4.566 4.740 0.000 0.000 0.183 96 N C 1.839 177.365 175.510 0.028 0.000 1.017 96 N CA 1.425 54.458 53.050 -0.029 0.000 0.861 96 N CB -0.193 38.265 38.487 -0.048 0.000 0.986 96 N HN 0.335 nan 8.380 nan 0.000 0.428 97 M N 0.001 119.595 119.600 -0.010 0.000 2.132 97 M HA -0.029 4.451 4.480 0.000 0.000 0.263 97 M C 1.818 178.113 176.300 -0.008 0.000 1.065 97 M CA 1.313 56.582 55.300 -0.052 0.000 1.122 97 M CB -0.387 32.114 32.600 -0.164 0.000 1.365 97 M HN 0.040 nan 8.290 nan 0.000 0.411 98 L N 0.045 121.300 121.223 0.053 0.000 2.046 98 L HA -0.151 4.189 4.340 0.000 0.000 0.208 98 L C 2.078 179.012 176.870 0.108 0.000 1.077 98 L CA 2.145 57.038 54.840 0.088 0.000 0.747 98 L CB -1.058 41.089 42.059 0.146 0.000 0.896 98 L HN 0.447 nan 8.230 nan 0.000 0.432 99 H N -1.396 117.722 119.070 0.081 0.000 2.395 99 H HA -0.016 4.540 4.556 0.000 0.000 0.299 99 H C 2.304 177.659 175.328 0.045 0.000 1.070 99 H CA 1.463 57.555 56.048 0.075 0.000 1.356 99 H CB -0.092 29.668 29.762 -0.003 0.000 1.401 99 H HN 0.219 nan 8.280 nan 0.000 0.524 100 R N 0.872 121.455 120.500 0.138 0.000 2.081 100 R HA -0.009 4.331 4.340 0.000 0.000 0.235 100 R C 1.220 177.567 176.300 0.078 0.000 1.131 100 R CA 1.155 57.305 56.100 0.082 0.000 0.960 100 R CB 0.207 30.539 30.300 0.053 0.000 0.856 100 R HN 0.068 nan 8.270 nan 0.000 0.436 101 R N -0.256 120.291 120.500 0.078 0.000 2.335 101 R HA 0.169 4.509 4.340 0.000 0.000 0.223 101 R C 0.785 177.144 176.300 0.099 0.000 0.940 101 R CA 0.268 56.423 56.100 0.091 0.000 1.086 101 R CB 0.501 30.861 30.300 0.101 0.000 1.073 101 R HN 0.161 nan 8.270 nan 0.000 0.504 102 S N -1.211 114.547 115.700 0.096 0.000 2.520 102 S HA 0.208 4.678 4.470 0.000 0.000 0.219 102 S C 1.202 175.850 174.600 0.080 0.000 1.028 102 S CA 0.596 58.864 58.200 0.114 0.000 0.921 102 S CB 1.070 64.377 63.200 0.179 0.000 0.844 102 S HN 0.566 nan 8.310 nan 0.000 0.495 103 G N 1.333 110.170 108.800 0.063 0.000 2.176 103 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 103 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 103 G C 0.001 174.915 174.900 0.023 0.000 0.986 103 G CA -0.032 45.093 45.100 0.041 0.000 0.643 103 G HN 0.408 nan 8.290 nan 0.000 0.522 104 L N 1.725 122.960 121.223 0.019 0.000 2.421 104 L HA 0.499 4.839 4.340 0.000 0.000 0.263 104 L C -1.507 175.402 176.870 0.064 0.000 1.122 104 L CA -2.218 52.627 54.840 0.009 0.000 0.804 104 L CB 0.466 42.486 42.059 -0.066 0.000 1.150 104 L HN -0.053 nan 8.230 nan 0.000 0.457 105 P HA 0.116 nan 4.420 nan 0.000 0.271 105 P C -0.885 176.406 177.300 -0.015 0.000 1.216 105 P CA -0.199 62.905 63.100 0.007 0.000 0.771 105 P CB 0.535 32.224 31.700 -0.019 0.000 0.864 106 R N 4.509 124.992 120.500 -0.027 0.000 2.590 106 R HA 0.112 4.452 4.340 0.000 0.000 0.274 106 R C -1.212 174.994 176.300 -0.156 0.000 1.061 106 R CA -1.219 54.828 56.100 -0.088 0.000 1.081 106 R CB -0.136 30.136 30.300 -0.047 0.000 0.984 106 R HN 0.408 nan 8.270 nan 0.000 0.448 107 P HA -0.140 nan 4.420 nan 0.000 0.217 107 P C 0.825 178.045 177.300 -0.132 0.000 1.151 107 P CA 1.259 64.224 63.100 -0.225 0.000 0.828 107 P CB 0.112 31.619 31.700 -0.321 0.000 0.788 108 S N -0.886 114.746 115.700 -0.113 0.000 2.507 108 S HA -0.110 4.360 4.470 0.000 0.000 0.235 108 S C 1.221 175.788 174.600 -0.055 0.000 0.988 108 S CA 1.022 59.179 58.200 -0.072 0.000 0.944 108 S CB -1.072 62.092 63.200 -0.060 0.000 0.762 108 S HN 0.054 nan 8.310 nan 0.000 0.526 109 D N 1.674 122.039 120.400 -0.059 0.000 2.336 109 D HA 0.192 4.832 4.640 0.000 0.000 0.229 109 D C 0.382 176.659 176.300 -0.039 0.000 1.061 109 D CA 0.250 54.225 54.000 -0.041 0.000 0.875 109 D CB 0.147 40.925 40.800 -0.036 0.000 0.904 109 D HN 0.404 nan 8.370 nan 0.000 0.525 110 S N -0.345 115.327 115.700 -0.047 0.000 2.525 110 S HA 0.192 4.662 4.470 0.000 0.000 0.290 110 S C 1.081 175.665 174.600 -0.026 0.000 1.152 110 S CA -0.726 57.452 58.200 -0.037 0.000 1.072 110 S CB 1.463 64.637 63.200 -0.044 0.000 1.027 110 S HN -0.108 nan 8.310 nan 0.000 0.500 111 N N 3.709 122.399 118.700 -0.017 0.000 2.028 111 N HA -0.080 4.660 4.740 0.000 0.000 0.194 111 N C 1.956 177.461 175.510 -0.009 0.000 1.050 111 N CA 2.270 55.313 53.050 -0.011 0.000 0.848 111 N CB -0.755 37.728 38.487 -0.006 0.000 1.038 111 N HN 0.746 nan 8.380 nan 0.000 0.423 112 A N 0.066 122.884 122.820 -0.004 0.000 1.903 112 A HA -0.165 4.155 4.320 0.000 0.000 0.219 112 A C 2.497 180.080 177.584 -0.003 0.000 1.191 112 A CA 2.145 54.184 52.037 0.003 0.000 0.638 112 A CB -1.098 17.911 19.000 0.015 0.000 0.823 112 A HN 0.212 nan 8.150 nan 0.000 0.451 113 V N -1.062 118.843 119.914 -0.015 0.000 2.379 113 V HA -0.171 3.949 4.120 0.000 0.000 0.245 113 V C 2.756 178.833 176.094 -0.028 0.000 1.044 113 V CA 2.188 64.472 62.300 -0.027 0.000 1.036 113 V CB -0.717 31.074 31.823 -0.052 0.000 0.664 113 V HN 0.577 nan 8.190 nan 0.000 0.453 114 S N -0.423 115.261 115.700 -0.027 0.000 2.368 114 S HA -0.107 4.363 4.470 0.000 0.000 0.225 114 S C 1.897 176.486 174.600 -0.018 0.000 1.030 114 S CA 1.492 59.678 58.200 -0.024 0.000 0.999 114 S CB -0.282 62.905 63.200 -0.021 0.000 0.844 114 S HN 0.442 nan 8.310 nan 0.000 0.459 115 L N 0.240 121.455 121.223 -0.014 0.000 2.027 115 L HA -0.045 4.295 4.340 0.000 0.000 0.206 115 L C 2.407 179.270 176.870 -0.011 0.000 1.074 115 L CA 0.909 55.743 54.840 -0.010 0.000 0.745 115 L CB -0.535 41.521 42.059 -0.004 0.000 0.898 115 L HN 0.199 nan 8.230 nan 0.000 0.433 116 V N -0.353 119.554 119.914 -0.011 0.000 2.392 116 V HA -0.335 3.785 4.120 0.000 0.000 0.249 116 V C 2.466 178.546 176.094 -0.024 0.000 1.059 116 V CA 1.850 64.142 62.300 -0.014 0.000 1.051 116 V CB 0.001 31.818 31.823 -0.010 0.000 0.658 116 V HN 0.382 nan 8.190 nan 0.000 0.455 117 M N -0.398 119.186 119.600 -0.027 0.000 2.175 117 M HA -0.074 4.406 4.480 0.000 0.000 0.264 117 M C 2.156 178.440 176.300 -0.027 0.000 1.063 117 M CA 1.750 57.031 55.300 -0.032 0.000 1.119 117 M CB -0.714 31.867 32.600 -0.032 0.000 1.377 117 M HN 0.171 nan 8.290 nan 0.000 0.415 118 R N -0.586 119.901 120.500 -0.022 0.000 2.092 118 R HA -0.163 4.177 4.340 0.000 0.000 0.231 118 R C 2.380 178.669 176.300 -0.018 0.000 1.119 118 R CA 1.675 57.764 56.100 -0.018 0.000 0.970 118 R CB -0.193 30.098 30.300 -0.015 0.000 0.864 118 R HN 0.453 nan 8.270 nan 0.000 0.440 119 R N 0.390 120.880 120.500 -0.018 0.000 2.073 119 R HA -0.048 4.292 4.340 0.000 0.000 0.229 119 R C 2.098 178.384 176.300 -0.022 0.000 1.120 119 R CA 1.380 57.470 56.100 -0.017 0.000 0.967 119 R CB -0.351 29.941 30.300 -0.013 0.000 0.862 119 R HN 0.210 nan 8.270 nan 0.000 0.436 120 I N 0.818 121.370 120.570 -0.029 0.000 2.226 120 I HA -0.255 3.915 4.170 0.000 0.000 0.245 120 I C 2.847 178.942 176.117 -0.036 0.000 1.100 120 I CA 1.376 62.653 61.300 -0.038 0.000 1.374 120 I CB -0.334 37.635 38.000 -0.053 0.000 1.057 120 I HN 0.268 nan 8.210 nan 0.000 0.413 121 R N 1.804 122.285 120.500 -0.032 0.000 2.094 121 R HA -0.268 4.072 4.340 0.000 0.000 0.239 121 R C 2.366 178.652 176.300 -0.024 0.000 1.137 121 R CA 2.450 58.533 56.100 -0.028 0.000 0.943 121 R CB -0.269 30.017 30.300 -0.024 0.000 0.850 121 R HN 0.377 nan 8.270 nan 0.000 0.433 122 K N 0.027 120.415 120.400 -0.021 0.000 2.062 122 K HA -0.127 4.193 4.320 0.000 0.000 0.205 122 K C 1.755 178.344 176.600 -0.018 0.000 1.051 122 K CA 1.750 58.027 56.287 -0.018 0.000 0.941 122 K CB -0.146 32.346 32.500 -0.015 0.000 0.719 122 K HN 0.259 nan 8.250 nan 0.000 0.440 123 E N 0.377 120.565 120.200 -0.020 0.000 2.160 123 E HA -0.167 4.183 4.350 0.000 0.000 0.195 123 E C 1.614 178.200 176.600 -0.024 0.000 0.991 123 E CA 1.186 57.574 56.400 -0.021 0.000 0.810 123 E CB -0.025 29.661 29.700 -0.023 0.000 0.742 123 E HN 0.414 nan 8.360 nan 0.000 0.466 124 N N -0.108 118.575 118.700 -0.028 0.000 2.173 124 N HA -0.123 4.617 4.740 0.000 0.000 0.184 124 N C 2.024 177.520 175.510 -0.024 0.000 1.025 124 N CA 1.329 54.361 53.050 -0.030 0.000 0.852 124 N CB -0.215 38.249 38.487 -0.038 0.000 0.998 124 N HN 0.116 nan 8.380 nan 0.000 0.427 125 V N -1.024 118.877 119.914 -0.021 0.000 2.490 125 V HA -0.097 4.023 4.120 0.000 0.000 0.250 125 V C 1.155 177.241 176.094 -0.015 0.000 1.061 125 V CA 1.759 64.050 62.300 -0.016 0.000 1.064 125 V CB -0.574 31.241 31.823 -0.015 0.000 0.670 125 V HN 0.025 nan 8.190 nan 0.000 0.461 126 D N 0.765 121.155 120.400 -0.015 0.000 2.378 126 D HA 0.183 4.823 4.640 0.000 0.000 0.227 126 D C 1.628 177.920 176.300 -0.014 0.000 1.012 126 D CA 1.274 55.266 54.000 -0.013 0.000 0.905 126 D CB 0.490 41.282 40.800 -0.013 0.000 0.895 126 D HN 0.677 nan 8.370 nan 0.000 0.532 127 A N -1.093 121.718 122.820 -0.016 0.000 2.390 127 A HA 0.528 4.848 4.320 0.000 0.000 0.225 127 A C 1.288 178.863 177.584 -0.015 0.000 1.232 127 A CA 0.542 52.570 52.037 -0.016 0.000 0.964 127 A CB 0.686 19.674 19.000 -0.020 0.000 1.064 127 A HN 0.111 nan 8.150 nan 0.000 0.525 128 G N 0.323 109.114 108.800 -0.014 0.000 2.455 128 G HA2 -0.095 3.865 3.960 0.000 0.000 0.169 128 G HA3 -0.095 3.865 3.960 0.000 0.000 0.169 128 G C -0.384 174.508 174.900 -0.013 0.000 1.074 128 G CA 0.073 45.166 45.100 -0.012 0.000 0.796 128 G HN 0.525 nan 8.290 nan 0.000 0.489 129 E N 1.196 121.387 120.200 -0.014 0.000 1.932 129 E HA 0.406 4.756 4.350 0.000 0.000 0.275 129 E C 0.802 177.398 176.600 -0.006 0.000 1.159 129 E CA -0.429 55.962 56.400 -0.014 0.000 0.905 129 E CB 0.265 29.954 29.700 -0.019 0.000 1.059 129 E HN 0.283 nan 8.360 nan 0.000 0.400 130 R N 2.586 123.085 120.500 -0.001 0.000 2.368 130 R HA 0.479 4.819 4.340 0.000 0.000 0.302 130 R C -0.561 175.752 176.300 0.021 0.000 1.002 130 R CA -0.723 55.382 56.100 0.009 0.000 0.929 130 R CB 1.685 31.991 30.300 0.010 0.000 1.073 130 R HN 0.487 nan 8.270 nan 0.000 0.464 131 A N 3.733 126.570 122.820 0.028 0.000 2.301 131 A HA 0.358 4.678 4.320 0.000 0.000 0.298 131 A C -0.113 177.516 177.584 0.074 0.000 1.185 131 A CA -0.650 51.416 52.037 0.048 0.000 0.830 131 A CB 0.507 19.532 19.000 0.041 0.000 1.112 131 A HN 0.371 nan 8.150 nan 0.000 0.508 132 K N 2.148 122.628 120.400 0.133 0.000 2.218 132 K HA 0.268 4.588 4.320 0.000 0.000 0.276 132 K C 0.229 176.892 176.600 0.105 0.000 1.022 132 K CA -0.140 56.265 56.287 0.198 0.000 0.946 132 K CB 1.595 34.375 32.500 0.467 0.000 1.000 132 K HN 0.891 nan 8.250 nan 0.000 0.468 133 Q N 0.743 120.470 119.800 -0.121 0.000 2.429 133 Q HA 0.515 4.855 4.340 0.000 0.000 0.230 133 Q C -1.024 174.546 176.000 -0.717 0.000 0.970 133 Q CA 0.178 55.857 55.803 -0.207 0.000 0.778 133 Q CB 0.758 29.469 28.738 -0.045 0.000 2.016 133 Q HN 0.738 nan 8.270 nan 0.000 0.543 134 A N 0.159 122.601 122.820 -0.630 0.000 2.547 134 A HA 0.375 4.695 4.320 0.000 0.000 0.300 134 A C -1.920 175.485 177.584 -0.298 0.000 1.061 134 A CA -0.748 50.877 52.037 -0.686 0.000 0.808 134 A CB 0.397 19.112 19.000 -0.474 0.000 1.304 134 A HN 0.339 nan 8.150 nan 0.000 0.393 135 L N 2.875 123.996 121.223 -0.171 0.000 2.774 135 L HA 0.468 4.808 4.340 0.000 0.000 0.279 135 L C 0.954 177.960 176.870 0.228 0.000 1.137 135 L CA 0.911 55.752 54.840 0.002 0.000 1.021 135 L CB -0.583 41.415 42.059 -0.102 0.000 1.366 135 L HN 1.176 nan 8.230 nan 0.000 0.471 136 A N 5.068 127.969 122.820 0.135 0.000 2.555 136 A HA 0.107 4.427 4.320 0.000 0.000 0.233 136 A C -0.288 177.502 177.584 0.344 0.000 1.060 136 A CA 0.094 52.217 52.037 0.144 0.000 0.759 136 A CB -0.270 18.765 19.000 0.058 0.000 0.995 136 A HN 0.715 nan 8.150 nan 0.000 0.506 137 F N 2.034 121.974 119.950 -0.016 0.000 2.451 137 F HA 0.361 4.888 4.527 0.000 0.000 0.367 137 F C 0.293 176.025 175.800 -0.113 0.000 1.100 137 F CA -0.405 57.453 58.000 -0.237 0.000 1.171 137 F CB 0.526 39.168 39.000 -0.597 0.000 1.405 137 F HN 0.788 nan 8.300 nan 0.000 0.482 138 E N 2.974 122.979 120.200 -0.325 0.000 2.961 138 E HA 0.338 4.688 4.350 0.000 0.000 0.254 138 E C 0.847 177.084 176.600 -0.605 0.000 1.192 138 E CA -1.010 55.238 56.400 -0.254 0.000 1.069 138 E CB 0.651 30.319 29.700 -0.052 0.000 1.338 138 E HN 0.367 nan 8.360 nan 0.000 0.596 139 R N 0.612 120.872 120.500 -0.400 0.000 2.081 139 R HA -0.137 4.203 4.340 0.000 0.000 0.235 139 R C 2.423 178.573 176.300 -0.250 0.000 1.131 139 R CA 2.138 58.017 56.100 -0.368 0.000 0.960 139 R CB -0.807 29.448 30.300 -0.076 0.000 0.856 139 R HN 0.777 nan 8.270 nan 0.000 0.436 140 T N -0.127 114.325 114.554 -0.171 0.000 2.685 140 T HA -0.193 4.157 4.350 0.000 0.000 0.268 140 T C 1.033 175.633 174.700 -0.166 0.000 1.034 140 T CA 2.272 64.305 62.100 -0.111 0.000 1.149 140 T CB -0.207 68.635 68.868 -0.043 0.000 0.860 140 T HN 0.315 nan 8.240 nan 0.000 0.449 141 D N 0.094 120.291 120.400 -0.338 0.000 2.103 141 D HA 0.054 4.694 4.640 0.000 0.000 0.199 141 D C 1.597 177.580 176.300 -0.530 0.000 0.978 141 D CA 0.985 54.673 54.000 -0.519 0.000 0.829 141 D CB -0.547 39.643 40.800 -1.016 0.000 0.981 141 D HN 0.444 nan 8.370 nan 0.000 0.464 142 F N 1.774 121.250 119.950 -0.790 0.000 2.102 142 F HA -0.147 4.380 4.527 0.000 0.000 0.298 142 F C 1.539 177.244 175.800 -0.158 0.000 1.105 142 F CA 1.279 59.084 58.000 -0.325 0.000 1.239 142 F CB -0.328 38.464 39.000 -0.347 0.000 0.991 142 F HN -0.209 nan 8.300 nan 0.000 0.474 143 D N -0.146 120.100 120.400 -0.257 0.000 2.149 143 D HA -0.236 4.404 4.640 0.000 0.000 0.198 143 D C 2.217 178.387 176.300 -0.216 0.000 0.990 143 D CA 1.448 55.295 54.000 -0.255 0.000 0.839 143 D CB -0.418 40.307 40.800 -0.126 0.000 0.948 143 D HN 0.499 nan 8.370 nan 0.000 0.460 144 Q N 0.033 119.743 119.800 -0.150 0.000 2.096 144 Q HA -0.070 4.270 4.340 0.000 0.000 0.197 144 Q C 1.970 177.931 176.000 -0.066 0.000 0.964 144 Q CA 0.794 56.549 55.803 -0.081 0.000 0.838 144 Q CB 0.225 28.951 28.738 -0.020 0.000 0.906 144 Q HN 0.087 nan 8.270 nan 0.000 0.444 145 V N 0.932 120.816 119.914 -0.051 0.000 2.323 145 V HA -0.198 3.922 4.120 0.000 0.000 0.244 145 V C 2.510 178.541 176.094 -0.105 0.000 1.041 145 V CA 1.638 63.941 62.300 0.004 0.000 1.025 145 V CB -0.602 31.305 31.823 0.139 0.000 0.656 145 V HN 0.340 nan 8.190 nan 0.000 0.451 146 R N 0.240 120.563 120.500 -0.296 0.000 2.096 146 R HA -0.195 4.145 4.340 0.000 0.000 0.240 146 R C 2.706 178.891 176.300 -0.192 0.000 1.139 146 R CA 1.962 57.846 56.100 -0.359 0.000 0.952 146 R CB -0.715 29.163 30.300 -0.703 0.000 0.854 146 R HN 0.586 nan 8.270 nan 0.000 0.436 147 S N 0.384 115.983 115.700 -0.169 0.000 2.399 147 S HA -0.100 4.370 4.470 0.000 0.000 0.231 147 S C 2.003 176.562 174.600 -0.067 0.000 1.022 147 S CA 0.954 59.092 58.200 -0.103 0.000 0.983 147 S CB -0.093 63.053 63.200 -0.090 0.000 0.803 147 S HN 0.300 nan 8.310 nan 0.000 0.480 148 L N -0.003 121.185 121.223 -0.059 0.000 2.270 148 L HA 0.239 4.579 4.340 0.000 0.000 0.210 148 L C 2.276 179.132 176.870 -0.023 0.000 1.104 148 L CA 0.815 55.635 54.840 -0.033 0.000 0.804 148 L CB -0.171 41.878 42.059 -0.017 0.000 0.937 148 L HN 0.413 nan 8.230 nan 0.000 0.450 149 M N -2.497 117.086 119.600 -0.028 0.000 2.304 149 M HA 0.087 4.567 4.480 0.000 0.000 0.281 149 M C 1.488 177.782 176.300 -0.010 0.000 1.014 149 M CA 0.142 55.435 55.300 -0.012 0.000 1.054 149 M CB 0.300 32.898 32.600 -0.003 0.000 1.551 149 M HN 0.025 nan 8.290 nan 0.000 0.548 150 E N 1.788 121.972 120.200 -0.027 0.000 2.147 150 E HA -0.194 4.156 4.350 0.000 0.000 0.199 150 E C 1.212 177.813 176.600 0.002 0.000 1.005 150 E CA 1.244 57.634 56.400 -0.017 0.000 0.810 150 E CB -0.061 29.616 29.700 -0.037 0.000 0.736 150 E HN 0.542 nan 8.360 nan 0.000 0.460 151 N N 0.384 119.083 118.700 -0.001 0.000 2.415 151 N HA -0.058 4.682 4.740 0.000 0.000 0.176 151 N C 0.796 176.314 175.510 0.013 0.000 1.042 151 N CA 0.147 53.201 53.050 0.006 0.000 0.902 151 N CB 0.089 38.576 38.487 -0.001 0.000 0.986 151 N HN -0.055 nan 8.380 nan 0.000 0.447 152 S N 0.976 116.684 115.700 0.014 0.000 2.552 152 S HA -0.034 4.436 4.470 0.000 0.000 0.289 152 S C 0.693 175.312 174.600 0.032 0.000 1.304 152 S CA -0.044 58.168 58.200 0.020 0.000 1.063 152 S CB 0.672 63.883 63.200 0.018 0.000 0.848 152 S HN 0.101 nan 8.310 nan 0.000 0.499 153 D N 2.593 123.012 120.400 0.032 0.000 2.350 153 D HA 0.044 4.684 4.640 0.000 0.000 0.213 153 D C 0.258 176.590 176.300 0.053 0.000 1.031 153 D CA 0.129 54.154 54.000 0.042 0.000 0.861 153 D CB 0.184 41.004 40.800 0.033 0.000 0.926 153 D HN 0.550 nan 8.370 nan 0.000 0.520 154 R N 1.050 121.578 120.500 0.047 0.000 2.473 154 R HA -0.047 4.293 4.340 0.000 0.000 0.315 154 R C 1.308 177.656 176.300 0.080 0.000 0.972 154 R CA -0.116 56.016 56.100 0.052 0.000 1.047 154 R CB 0.586 30.906 30.300 0.034 0.000 0.932 154 R HN 0.152 nan 8.270 nan 0.000 0.411 155 C N 3.893 123.256 119.300 0.106 0.000 2.403 155 C HA -0.172 4.288 4.460 0.000 0.000 0.282 155 C C 1.935 177.033 174.990 0.180 0.000 1.297 155 C CA 1.093 60.221 59.018 0.183 0.000 1.785 155 C CB -0.345 27.508 27.740 0.189 0.000 1.963 155 C HN 0.779 nan 8.230 nan 0.000 0.507 156 Q N 0.450 120.299 119.800 0.081 0.000 2.096 156 Q HA -0.053 4.287 4.340 0.000 0.000 0.197 156 Q C 1.771 177.744 176.000 -0.045 0.000 0.964 156 Q CA 1.851 57.654 55.803 -0.001 0.000 0.838 156 Q CB -0.321 28.409 28.738 -0.013 0.000 0.906 156 Q HN 0.563 nan 8.270 nan 0.000 0.444 157 D N 0.644 121.041 120.400 -0.005 0.000 2.117 157 D HA -0.117 4.523 4.640 0.000 0.000 0.197 157 D C 1.723 178.025 176.300 0.003 0.000 0.987 157 D CA 0.871 54.866 54.000 -0.009 0.000 0.829 157 D CB -0.134 40.672 40.800 0.011 0.000 0.961 157 D HN 0.169 nan 8.370 nan 0.000 0.460 158 I N 0.467 121.070 120.570 0.055 0.000 2.208 158 I HA -0.271 3.899 4.170 0.000 0.000 0.245 158 I C 2.549 178.714 176.117 0.080 0.000 1.097 158 I CA 1.083 62.452 61.300 0.116 0.000 1.363 158 I CB -0.052 38.075 38.000 0.211 0.000 1.051 158 I HN -0.046 nan 8.210 nan 0.000 0.413 159 R N 0.857 121.308 120.500 -0.081 0.000 2.062 159 R HA -0.143 4.197 4.340 0.000 0.000 0.229 159 R C 1.859 177.907 176.300 -0.418 0.000 1.128 159 R CA 1.652 57.410 56.100 -0.570 0.000 0.960 159 R CB -0.181 29.367 30.300 -1.254 0.000 0.855 159 R HN 0.332 nan 8.270 nan 0.000 0.432 160 N N 0.969 119.484 118.700 -0.308 0.000 2.520 160 N HA -0.127 4.613 4.740 0.000 0.000 0.185 160 N C 1.580 177.033 175.510 -0.095 0.000 1.068 160 N CA 0.563 53.455 53.050 -0.264 0.000 0.911 160 N CB -0.037 38.304 38.487 -0.243 0.000 0.961 160 N HN 0.316 nan 8.380 nan 0.000 0.446 161 L N 0.080 121.289 121.223 -0.023 0.000 2.162 161 L HA 0.068 4.408 4.340 0.000 0.000 0.205 161 L C 1.976 178.936 176.870 0.150 0.000 1.086 161 L CA 0.562 55.452 54.840 0.084 0.000 0.778 161 L CB -0.184 41.922 42.059 0.080 0.000 0.928 161 L HN 0.085 nan 8.230 nan 0.000 0.446 162 A N -0.366 122.525 122.820 0.118 0.000 1.929 162 A HA -0.261 4.059 4.320 0.000 0.000 0.216 162 A C 2.052 179.733 177.584 0.161 0.000 1.176 162 A CA 1.255 53.407 52.037 0.192 0.000 0.628 162 A CB -0.757 18.414 19.000 0.284 0.000 0.816 162 A HN 0.478 nan 8.150 nan 0.000 0.444 163 F N 0.709 120.541 119.950 -0.196 0.000 2.075 163 F HA -0.136 4.391 4.527 0.000 0.000 0.297 163 F C 1.849 177.447 175.800 -0.335 0.000 1.113 163 F CA 1.863 59.573 58.000 -0.483 0.000 1.218 163 F CB -0.304 38.110 39.000 -0.977 0.000 0.984 163 F HN 0.125 nan 8.300 nan 0.000 0.472 164 L N 0.148 121.258 121.223 -0.189 0.000 2.131 164 L HA -0.111 4.229 4.340 0.000 0.000 0.210 164 L C 2.788 179.508 176.870 -0.249 0.000 1.092 164 L CA 1.086 55.723 54.840 -0.338 0.000 0.759 164 L CB -1.544 40.418 42.059 -0.161 0.000 0.903 164 L HN 0.398 nan 8.230 nan 0.000 0.435 165 G N 1.287 110.044 108.800 -0.072 0.000 2.480 165 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 165 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 165 G C 1.538 176.293 174.900 -0.242 0.000 1.200 165 G CA 1.196 46.195 45.100 -0.169 0.000 0.782 165 G HN 0.520 nan 8.290 nan 0.000 0.554 166 I N -0.378 120.106 120.570 -0.144 0.000 2.163 166 I HA 0.039 4.209 4.170 0.000 0.000 0.240 166 I C 2.887 178.880 176.117 -0.206 0.000 1.081 166 I CA 1.716 62.936 61.300 -0.133 0.000 1.353 166 I CB -0.720 37.258 38.000 -0.036 0.000 1.054 166 I HN 0.224 nan 8.210 nan 0.000 0.407 167 A N 0.891 123.504 122.820 -0.345 0.000 1.923 167 A HA -0.347 3.973 4.320 0.000 0.000 0.222 167 A C 2.323 179.848 177.584 -0.099 0.000 1.258 167 A CA 2.728 54.588 52.037 -0.295 0.000 0.670 167 A CB -1.642 17.097 19.000 -0.435 0.000 0.834 167 A HN 0.774 nan 8.150 nan 0.000 0.470 168 Y N 0.142 120.305 120.300 -0.228 0.000 2.109 168 Y HA -0.147 4.403 4.550 0.000 0.000 0.281 168 Y C 2.301 178.108 175.900 -0.156 0.000 1.113 168 Y CA 1.810 59.816 58.100 -0.156 0.000 1.098 168 Y CB -1.025 37.294 38.460 -0.235 0.000 0.996 168 Y HN 0.479 nan 8.280 nan 0.000 0.485 169 N N -1.436 117.126 118.700 -0.230 0.000 2.091 169 N HA -0.242 4.498 4.740 0.000 0.000 0.193 169 N C 1.531 176.915 175.510 -0.210 0.000 1.021 169 N CA 2.072 54.974 53.050 -0.247 0.000 0.862 169 N CB -0.150 38.255 38.487 -0.136 0.000 1.018 169 N HN 0.384 nan 8.380 nan 0.000 0.429 170 T N -0.010 114.444 114.554 -0.166 0.000 2.978 170 T HA 0.111 4.461 4.350 0.000 0.000 0.262 170 T C 0.991 175.603 174.700 -0.146 0.000 1.063 170 T CA 0.365 62.385 62.100 -0.133 0.000 1.140 170 T CB 0.162 68.971 68.868 -0.099 0.000 0.886 170 T HN 0.280 nan 8.240 nan 0.000 0.470 171 L N -0.443 120.684 121.223 -0.160 0.000 4.696 171 L HA -0.153 4.187 4.340 0.000 0.000 0.425 171 L C 0.437 177.181 176.870 -0.210 0.000 1.115 171 L CA 0.074 54.811 54.840 -0.172 0.000 0.996 171 L CB -1.556 40.400 42.059 -0.172 0.000 2.077 171 L HN 0.294 nan 8.230 nan 0.000 0.792 172 L N -0.562 120.567 121.223 -0.156 0.000 2.475 172 L HA 0.200 4.540 4.340 0.000 0.000 0.250 172 L C 1.463 178.273 176.870 -0.100 0.000 1.224 172 L CA -0.067 54.693 54.840 -0.133 0.000 0.821 172 L CB 0.665 42.681 42.059 -0.071 0.000 1.141 172 L HN 0.159 nan 8.230 nan 0.000 0.494 173 R N -0.175 120.293 120.500 -0.053 0.000 2.668 173 R HA 0.132 4.472 4.340 0.000 0.000 0.268 173 R C 1.265 177.626 176.300 0.102 0.000 1.232 173 R CA 0.009 56.130 56.100 0.035 0.000 1.166 173 R CB 0.475 30.814 30.300 0.064 0.000 1.179 173 R HN 0.644 nan 8.270 nan 0.000 0.606 174 I N -2.025 118.646 120.570 0.169 0.000 2.480 174 I HA 0.123 4.293 4.170 0.000 0.000 0.251 174 I C 1.555 177.784 176.117 0.187 0.000 1.124 174 I CA 1.158 62.585 61.300 0.212 0.000 1.444 174 I CB -0.183 37.951 38.000 0.223 0.000 1.098 174 I HN 0.444 nan 8.210 nan 0.000 0.428 175 A N 0.783 123.696 122.820 0.155 0.000 2.235 175 A HA 0.061 4.381 4.320 0.000 0.000 0.208 175 A C 1.807 179.476 177.584 0.141 0.000 1.172 175 A CA 0.737 52.862 52.037 0.147 0.000 0.786 175 A CB -0.568 18.515 19.000 0.138 0.000 0.804 175 A HN 0.615 nan 8.150 nan 0.000 0.479 176 E N -1.324 118.953 120.200 0.128 0.000 2.490 176 E HA 0.287 4.637 4.350 0.000 0.000 0.209 176 E C 1.062 177.737 176.600 0.126 0.000 0.971 176 E CA -0.064 56.399 56.400 0.105 0.000 0.988 176 E CB 0.332 30.065 29.700 0.054 0.000 1.029 176 E HN 0.597 nan 8.360 nan 0.000 0.496 177 I N 0.553 121.225 120.570 0.171 0.000 3.603 177 I HA 0.025 4.195 4.170 0.000 0.000 0.297 177 I C 1.989 178.321 176.117 0.359 0.000 1.269 177 I CA 0.163 61.604 61.300 0.234 0.000 1.361 177 I CB 0.330 38.458 38.000 0.213 0.000 1.063 177 I HN 0.094 nan 8.210 nan 0.000 0.448 178 A N 0.902 123.911 122.820 0.315 0.000 1.850 178 A HA -0.062 4.258 4.320 0.000 0.000 0.212 178 A C 2.237 180.059 177.584 0.396 0.000 1.208 178 A CA 0.706 52.947 52.037 0.341 0.000 0.609 178 A CB -0.406 18.738 19.000 0.240 0.000 0.860 178 A HN 0.189 nan 8.150 nan 0.000 0.448 179 R N -0.284 120.402 120.500 0.310 0.000 2.226 179 R HA -0.128 4.212 4.340 0.000 0.000 0.246 179 R C 0.902 177.285 176.300 0.138 0.000 1.161 179 R CA 0.903 57.171 56.100 0.281 0.000 0.997 179 R CB -1.087 29.308 30.300 0.158 0.000 0.870 179 R HN 0.713 nan 8.270 nan 0.000 0.465 180 I N 0.809 121.467 120.570 0.147 0.000 2.872 180 I HA -0.078 4.092 4.170 0.000 0.000 0.291 180 I C 0.339 176.448 176.117 -0.015 0.000 1.216 180 I CA 0.437 61.766 61.300 0.047 0.000 1.424 180 I CB 0.576 38.602 38.000 0.044 0.000 1.351 180 I HN -0.028 nan 8.210 nan 0.000 0.592 181 R N 3.624 124.070 120.500 -0.091 0.000 3.112 181 R HA 0.541 4.881 4.340 0.000 0.000 0.227 181 R C 0.903 177.157 176.300 -0.075 0.000 1.519 181 R CA -0.665 55.360 56.100 -0.125 0.000 1.051 181 R CB 0.753 30.923 30.300 -0.218 0.000 1.652 181 R HN 0.565 nan 8.270 nan 0.000 0.517 182 V N 0.801 120.674 119.914 -0.069 0.000 2.374 182 V HA -0.133 3.987 4.120 0.000 0.000 0.241 182 V C 1.589 177.648 176.094 -0.058 0.000 1.034 182 V CA 1.472 63.735 62.300 -0.062 0.000 1.037 182 V CB -0.500 31.288 31.823 -0.058 0.000 0.682 182 V HN 0.630 nan 8.190 nan 0.000 0.463 183 K N 1.088 121.459 120.400 -0.049 0.000 2.442 183 K HA -0.114 4.206 4.320 0.000 0.000 0.198 183 K C 0.752 177.335 176.600 -0.029 0.000 1.044 183 K CA 1.215 57.481 56.287 -0.035 0.000 0.948 183 K CB -0.621 31.865 32.500 -0.024 0.000 0.762 183 K HN 0.371 nan 8.250 nan 0.000 0.472 184 D N 0.695 121.075 120.400 -0.033 0.000 2.403 184 D HA 0.033 4.673 4.640 0.000 0.000 0.260 184 D C -0.668 175.564 176.300 -0.114 0.000 1.243 184 D CA 0.518 54.507 54.000 -0.019 0.000 0.918 184 D CB -0.344 40.454 40.800 -0.002 0.000 0.939 184 D HN 0.236 nan 8.370 nan 0.000 0.507 185 I N 0.230 120.724 120.570 -0.126 0.000 2.497 185 I HA 0.119 4.289 4.170 0.000 0.000 0.284 185 I C -0.116 175.916 176.117 -0.141 0.000 1.060 185 I CA -0.413 60.790 61.300 -0.162 0.000 1.071 185 I CB 1.881 39.820 38.000 -0.101 0.000 1.216 185 I HN -0.228 nan 8.210 nan 0.000 0.442 186 S N 4.980 120.565 115.700 -0.192 0.000 2.759 186 S HA 0.678 5.148 4.470 0.000 0.000 0.310 186 S C 0.632 175.181 174.600 -0.085 0.000 1.123 186 S CA -0.857 57.278 58.200 -0.110 0.000 0.959 186 S CB 2.297 65.446 63.200 -0.084 0.000 1.172 186 S HN 0.409 nan 8.310 nan 0.000 0.539 187 R N 0.307 120.780 120.500 -0.045 0.000 2.225 187 R HA 0.251 4.591 4.340 0.000 0.000 0.194 187 R C 1.864 178.153 176.300 -0.018 0.000 0.957 187 R CA 0.778 56.860 56.100 -0.029 0.000 1.042 187 R CB -1.846 28.444 30.300 -0.016 0.000 1.004 187 R HN 0.894 nan 8.270 nan 0.000 0.509 188 T N 1.763 116.311 114.554 -0.009 0.000 2.802 188 T HA -0.339 4.011 4.350 0.000 0.000 0.240 188 T C 1.285 175.990 174.700 0.008 0.000 1.158 188 T CA 2.315 64.420 62.100 0.009 0.000 1.120 188 T CB -0.518 68.370 68.868 0.033 0.000 0.809 188 T HN 0.352 nan 8.240 nan 0.000 0.494 189 D N 1.400 121.801 120.400 0.002 0.000 2.263 189 D HA -0.132 4.508 4.640 0.000 0.000 0.193 189 D C 1.019 177.322 176.300 0.005 0.000 1.013 189 D CA 1.940 55.942 54.000 0.004 0.000 0.892 189 D CB -0.409 40.387 40.800 -0.007 0.000 0.909 189 D HN 0.768 nan 8.370 nan 0.000 0.449 190 G N -1.917 106.884 108.800 0.002 0.000 2.881 190 G HA2 0.229 4.189 3.960 0.000 0.000 0.597 190 G HA3 0.229 4.189 3.960 0.000 0.000 0.597 190 G C 0.537 175.439 174.900 0.004 0.000 1.188 190 G CA -0.123 44.980 45.100 0.004 0.000 1.218 190 G HN 0.521 nan 8.290 nan 0.000 0.544 191 G N 0.561 109.363 108.800 0.002 0.000 2.450 191 G HA2 -0.066 3.894 3.960 0.000 0.000 0.302 191 G HA3 -0.066 3.894 3.960 0.000 0.000 0.302 191 G C 0.477 175.380 174.900 0.005 0.000 0.957 191 G CA 1.896 46.998 45.100 0.004 0.000 1.005 191 G HN 1.237 nan 8.290 nan 0.000 0.514 192 R N -1.733 118.768 120.500 0.001 0.000 2.741 192 R HA 0.616 4.956 4.340 0.000 0.000 0.274 192 R C -0.635 175.659 176.300 -0.011 0.000 1.029 192 R CA -1.088 55.012 56.100 0.001 0.000 0.880 192 R CB 0.799 31.101 30.300 0.004 0.000 1.264 192 R HN 0.194 nan 8.270 nan 0.000 0.465 193 M N 2.173 121.764 119.600 -0.014 0.000 2.472 193 M HA 0.488 4.968 4.480 0.000 0.000 0.331 193 M C -1.162 175.104 176.300 -0.056 0.000 1.170 193 M CA -0.729 54.549 55.300 -0.037 0.000 1.009 193 M CB 1.729 34.311 32.600 -0.031 0.000 1.672 193 M HN 0.284 nan 8.290 nan 0.000 0.453 194 L N 3.728 124.886 121.223 -0.108 0.000 2.438 194 L HA 0.616 4.956 4.340 0.000 0.000 0.270 194 L C -0.821 175.891 176.870 -0.264 0.000 0.972 194 L CA -0.387 54.362 54.840 -0.152 0.000 0.831 194 L CB 2.117 44.065 42.059 -0.184 0.000 1.273 194 L HN 0.658 nan 8.230 nan 0.000 0.405 195 I N 1.355 121.813 120.570 -0.186 0.000 2.336 195 I HA 0.459 4.629 4.170 0.000 0.000 0.292 195 I C -0.689 175.360 176.117 -0.113 0.000 0.991 195 I CA -0.328 60.866 61.300 -0.176 0.000 1.227 195 I CB 0.770 38.721 38.000 -0.082 0.000 1.366 195 I HN 0.563 nan 8.210 nan 0.000 0.466 196 H N 7.501 126.555 119.070 -0.027 0.000 2.525 196 H HA 0.522 5.078 4.556 0.000 0.000 0.339 196 H C -0.131 175.179 175.328 -0.029 0.000 1.109 196 H CA -0.269 55.763 56.048 -0.027 0.000 1.352 196 H CB 2.071 31.818 29.762 -0.026 0.000 1.461 196 H HN 0.595 nan 8.280 nan 0.000 0.533 197 I N 0.227 120.857 120.570 0.101 0.000 3.516 197 I HA 0.660 4.830 4.170 0.000 0.000 0.307 197 I C -0.499 175.627 176.117 0.014 0.000 1.157 197 I CA -0.808 60.515 61.300 0.038 0.000 0.983 197 I CB 2.591 40.603 38.000 0.020 0.000 1.351 197 I HN 0.680 nan 8.210 nan 0.000 0.484 198 G N 1.695 110.498 108.800 0.005 0.000 2.739 198 G HA2 0.463 4.423 3.960 0.000 0.000 0.292 198 G HA3 0.463 4.423 3.960 0.000 0.000 0.292 198 G C -0.848 174.050 174.900 -0.002 0.000 1.444 198 G CA -0.392 44.707 45.100 -0.002 0.000 1.144 198 G HN 0.572 nan 8.290 nan 0.000 0.550 199 R N 1.587 122.080 120.500 -0.011 0.000 2.548 199 R HA 0.206 4.546 4.340 0.000 0.000 0.449 199 R C 0.092 176.383 176.300 -0.016 0.000 0.928 199 R CA 0.217 56.307 56.100 -0.017 0.000 1.107 199 R CB 0.471 30.748 30.300 -0.039 0.000 1.557 199 R HN 0.710 nan 8.270 nan 0.000 0.584 200 T N -2.394 112.156 114.554 -0.007 0.000 2.678 200 T HA 0.531 4.881 4.350 0.000 0.000 0.260 200 T C -0.081 174.623 174.700 0.006 0.000 0.932 200 T CA -0.661 61.437 62.100 -0.003 0.000 1.043 200 T CB 1.997 70.861 68.868 -0.007 0.000 1.413 200 T HN -0.004 nan 8.240 nan 0.000 0.568 201 K N 0.098 120.502 120.400 0.007 0.000 2.895 201 K HA 0.223 4.543 4.320 0.000 0.000 0.161 201 K C -0.956 175.650 176.600 0.009 0.000 1.587 201 K CA 0.008 56.301 56.287 0.011 0.000 0.644 201 K CB -0.132 32.380 32.500 0.020 0.000 1.239 201 K HN 0.793 nan 8.250 nan 0.000 0.381 202 T N -0.549 114.007 114.554 0.004 0.000 2.529 202 T HA 0.412 4.762 4.350 0.000 0.000 0.224 202 T C -0.160 174.539 174.700 -0.001 0.000 0.791 202 T CA -0.692 61.410 62.100 0.003 0.000 1.241 202 T CB 0.621 69.492 68.868 0.004 0.000 1.554 202 T HN 0.000 nan 8.240 nan 0.000 0.491 203 L N 0.797 122.019 121.223 -0.002 0.000 3.112 203 L HA 0.311 4.651 4.340 0.000 0.000 0.166 203 L C 2.571 179.439 176.870 -0.004 0.000 1.170 203 L CA 1.036 55.873 54.840 -0.004 0.000 0.854 203 L CB -1.108 40.949 42.059 -0.005 0.000 1.424 203 L HN 0.525 nan 8.230 nan 0.000 0.542 204 V N -2.312 117.600 119.914 -0.003 0.000 2.688 204 V HA -0.139 3.981 4.120 0.000 0.000 0.256 204 V C 2.132 178.224 176.094 -0.003 0.000 1.084 204 V CA 1.462 63.760 62.300 -0.003 0.000 1.103 204 V CB -0.882 30.941 31.823 -0.001 0.000 0.688 204 V HN 0.353 nan 8.190 nan 0.000 0.480 205 S N 0.674 116.373 115.700 -0.002 0.000 2.496 205 S HA 0.048 4.518 4.470 0.000 0.000 0.302 205 S C 0.946 175.542 174.600 -0.006 0.000 1.450 205 S CA 1.860 60.059 58.200 -0.003 0.000 2.307 205 S CB -0.278 62.922 63.200 -0.001 0.000 0.510 205 S HN 1.140 nan 8.310 nan 0.000 0.344 206 T N -3.257 111.292 114.554 -0.008 0.000 2.669 206 T HA 0.787 5.137 4.350 0.000 0.000 0.283 206 T C 0.120 174.812 174.700 -0.013 0.000 1.019 206 T CA -0.096 61.997 62.100 -0.012 0.000 1.039 206 T CB 1.195 70.054 68.868 -0.015 0.000 1.374 206 T HN 0.449 nan 8.240 nan 0.000 0.523 207 A N -0.088 122.721 122.820 -0.018 0.000 2.008 207 A HA 0.892 5.212 4.320 0.000 0.000 0.201 207 A C 1.080 178.651 177.584 -0.021 0.000 1.794 207 A CA 0.675 52.701 52.037 -0.019 0.000 0.952 207 A CB -0.244 18.741 19.000 -0.024 0.000 1.147 207 A HN 1.567 nan 8.150 nan 0.000 0.589 208 G N -1.584 107.199 108.800 -0.027 0.000 2.687 208 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 208 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 208 G C -1.122 173.760 174.900 -0.030 0.000 1.420 208 G CA 0.206 45.289 45.100 -0.027 0.000 0.796 208 G HN 1.445 nan 8.290 nan 0.000 0.485 209 V N -2.125 117.779 119.914 -0.018 0.000 3.105 209 V HA 0.970 5.090 4.120 0.000 0.000 0.311 209 V C -1.546 174.567 176.094 0.033 0.000 1.287 209 V CA -0.978 61.316 62.300 -0.009 0.000 1.066 209 V CB 2.205 34.020 31.823 -0.014 0.000 1.105 209 V HN 0.623 nan 8.190 nan 0.000 0.462 210 E N 1.479 121.713 120.200 0.058 0.000 3.386 210 E HA 0.407 4.757 4.350 0.000 0.000 0.236 210 E C -1.068 175.587 176.600 0.093 0.000 1.227 210 E CA -0.381 56.120 56.400 0.169 0.000 0.970 210 E CB 0.634 30.424 29.700 0.151 0.000 1.343 210 E HN 0.558 nan 8.360 nan 0.000 0.397 211 K N 0.860 121.288 120.400 0.047 0.000 2.401 211 K HA 0.551 4.871 4.320 0.000 0.000 0.278 211 K C 0.098 176.685 176.600 -0.021 0.000 1.018 211 K CA -0.123 56.162 56.287 -0.004 0.000 0.981 211 K CB 1.248 33.731 32.500 -0.028 0.000 0.933 211 K HN 0.351 nan 8.250 nan 0.000 0.477 212 A N 3.024 125.829 122.820 -0.025 0.000 2.344 212 A HA 0.882 5.202 4.320 0.000 0.000 0.307 212 A C -0.808 176.759 177.584 -0.029 0.000 1.151 212 A CA -0.814 51.206 52.037 -0.028 0.000 0.842 212 A CB 0.929 19.920 19.000 -0.015 0.000 1.350 212 A HN 0.580 nan 8.150 nan 0.000 0.459 213 L N -1.018 120.194 121.223 -0.017 0.000 2.469 213 L HA 0.597 4.937 4.340 0.000 0.000 0.256 213 L C 0.254 177.134 176.870 0.016 0.000 1.006 213 L CA -0.907 53.929 54.840 -0.005 0.000 0.832 213 L CB 1.709 43.766 42.059 -0.003 0.000 1.421 213 L HN 0.706 nan 8.230 nan 0.000 0.410 214 S N -0.033 115.688 115.700 0.035 0.000 2.634 214 S HA 0.315 4.785 4.470 0.000 0.000 0.254 214 S C 0.331 174.966 174.600 0.058 0.000 1.299 214 S CA -0.639 57.592 58.200 0.052 0.000 0.974 214 S CB 0.450 63.700 63.200 0.084 0.000 1.001 214 S HN 0.582 nan 8.310 nan 0.000 0.584 215 L N 1.264 122.523 121.223 0.060 0.000 2.922 215 L HA 0.297 4.637 4.340 0.000 0.000 0.244 215 L C 0.994 177.914 176.870 0.082 0.000 1.324 215 L CA 0.092 54.968 54.840 0.059 0.000 1.172 215 L CB -1.181 40.905 42.059 0.045 0.000 1.545 215 L HN 0.937 nan 8.230 nan 0.000 0.438 216 G N -2.347 106.519 108.800 0.109 0.000 2.474 216 G HA2 0.032 3.992 3.960 0.000 0.000 0.182 216 G HA3 0.032 3.992 3.960 0.000 0.000 0.182 216 G C 0.983 175.981 174.900 0.164 0.000 1.702 216 G CA 0.392 45.590 45.100 0.163 0.000 0.708 216 G HN -0.094 nan 8.290 nan 0.000 0.753 217 V N 2.555 122.559 119.914 0.150 0.000 2.363 217 V HA -0.249 3.871 4.120 0.000 0.000 0.254 217 V C 3.209 179.353 176.094 0.083 0.000 1.074 217 V CA 3.032 65.389 62.300 0.095 0.000 1.069 217 V CB -1.606 30.223 31.823 0.009 0.000 0.659 217 V HN 0.715 nan 8.190 nan 0.000 0.455 218 T N -0.493 114.101 114.554 0.067 0.000 2.852 218 T HA -0.163 4.187 4.350 0.000 0.000 0.256 218 T C 1.841 176.582 174.700 0.068 0.000 1.038 218 T CA 1.269 63.399 62.100 0.049 0.000 1.141 218 T CB -0.284 68.600 68.868 0.026 0.000 0.869 218 T HN 0.616 nan 8.240 nan 0.000 0.439 219 K N 1.286 121.731 120.400 0.076 0.000 2.103 219 K HA 0.088 4.408 4.320 0.000 0.000 0.204 219 K C 2.402 179.065 176.600 0.106 0.000 1.052 219 K CA 0.844 57.178 56.287 0.079 0.000 0.945 219 K CB -0.575 31.966 32.500 0.068 0.000 0.722 219 K HN 0.351 nan 8.250 nan 0.000 0.443 220 L N 1.271 122.573 121.223 0.132 0.000 2.042 220 L HA -0.185 4.155 4.340 0.000 0.000 0.210 220 L C 2.513 179.497 176.870 0.190 0.000 1.076 220 L CA 1.049 55.985 54.840 0.160 0.000 0.749 220 L CB -0.472 41.706 42.059 0.199 0.000 0.893 220 L HN 0.081 nan 8.230 nan 0.000 0.432 221 V N -0.177 119.849 119.914 0.186 0.000 2.332 221 V HA -0.310 3.810 4.120 0.000 0.000 0.248 221 V C 2.374 178.595 176.094 0.212 0.000 1.055 221 V CA 1.837 64.275 62.300 0.229 0.000 1.038 221 V CB -0.413 31.502 31.823 0.154 0.000 0.651 221 V HN 0.424 nan 8.190 nan 0.000 0.450 222 E N -0.194 120.084 120.200 0.130 0.000 2.068 222 E HA -0.294 4.056 4.350 0.000 0.000 0.207 222 E C 2.481 179.143 176.600 0.105 0.000 1.032 222 E CA 1.990 58.442 56.400 0.087 0.000 0.839 222 E CB -0.252 29.486 29.700 0.062 0.000 0.758 222 E HN 0.385 nan 8.360 nan 0.000 0.457 223 R N -0.296 120.286 120.500 0.136 0.000 2.113 223 R HA -0.214 4.126 4.340 0.000 0.000 0.244 223 R C 2.287 178.717 176.300 0.217 0.000 1.142 223 R CA 1.806 57.996 56.100 0.149 0.000 0.953 223 R CB -0.593 29.800 30.300 0.156 0.000 0.860 223 R HN 0.516 nan 8.270 nan 0.000 0.438 224 W N 0.826 122.168 121.300 0.070 0.000 2.335 224 W HA -0.251 4.409 4.660 0.000 0.000 0.311 224 W C 1.606 178.153 176.519 0.048 0.000 1.213 224 W CA 0.723 58.118 57.345 0.084 0.000 1.274 224 W CB -0.140 29.403 29.460 0.138 0.000 1.148 224 W HN 0.063 nan 8.180 nan 0.000 0.498 225 I N 1.139 121.691 120.570 -0.031 0.000 2.264 225 I HA -0.310 3.860 4.170 0.000 0.000 0.248 225 I C 2.902 178.915 176.117 -0.173 0.000 1.111 225 I CA 2.154 63.348 61.300 -0.176 0.000 1.382 225 I CB -1.222 36.741 38.000 -0.061 0.000 1.060 225 I HN -0.047 nan 8.210 nan 0.000 0.418 226 S N -0.226 115.428 115.700 -0.077 0.000 2.387 226 S HA -0.065 4.405 4.470 0.000 0.000 0.226 226 S C 1.845 176.392 174.600 -0.088 0.000 1.026 226 S CA 1.330 59.493 58.200 -0.061 0.000 0.972 226 S CB -0.296 62.899 63.200 -0.007 0.000 0.814 226 S HN 0.305 nan 8.310 nan 0.000 0.477 227 V N 0.751 120.613 119.914 -0.086 0.000 3.647 227 V HA 0.419 4.539 4.120 0.000 0.000 0.279 227 V C 1.510 177.469 176.094 -0.225 0.000 1.314 227 V CA 0.872 63.127 62.300 -0.075 0.000 1.125 227 V CB -0.059 31.800 31.823 0.060 0.000 0.907 227 V HN 0.588 nan 8.190 nan 0.000 0.434 228 S N -1.113 114.267 115.700 -0.534 0.000 2.539 228 S HA 0.612 5.082 4.470 0.000 0.000 0.226 228 S C 1.515 175.838 174.600 -0.461 0.000 1.054 228 S CA 0.973 58.690 58.200 -0.804 0.000 0.910 228 S CB 1.041 62.912 63.200 -2.215 0.000 0.818 228 S HN 1.378 nan 8.310 nan 0.000 0.490 229 G N 0.250 108.834 108.800 -0.359 0.000 3.638 229 G HA2 0.117 4.077 3.960 0.000 0.000 0.196 229 G HA3 0.117 4.077 3.960 0.000 0.000 0.196 229 G C 0.231 175.015 174.900 -0.193 0.000 1.315 229 G CA -0.056 44.914 45.100 -0.217 0.000 0.944 229 G HN 1.441 nan 8.290 nan 0.000 0.434 230 V N -0.373 119.396 119.914 -0.242 0.000 3.529 230 V HA 0.213 4.333 4.120 0.000 0.000 0.505 230 V C 0.979 177.005 176.094 -0.112 0.000 0.682 230 V CA 0.633 62.828 62.300 -0.175 0.000 2.057 230 V CB -0.804 30.940 31.823 -0.130 0.000 2.484 230 V HN 2.367 nan 8.190 nan 0.000 0.509 231 A N 1.223 123.994 122.820 -0.082 0.000 3.046 231 A HA 0.236 4.556 4.320 0.000 0.000 0.259 231 A C 0.913 178.470 177.584 -0.045 0.000 1.843 231 A CA 0.843 52.847 52.037 -0.054 0.000 1.451 231 A CB -0.711 18.260 19.000 -0.049 0.000 1.025 231 A HN 0.841 nan 8.150 nan 0.000 0.625 232 D N 0.361 120.733 120.400 -0.046 0.000 2.149 232 D HA -0.114 4.526 4.640 0.000 0.000 0.198 232 D C 0.170 176.455 176.300 -0.024 0.000 0.990 232 D CA 1.623 55.602 54.000 -0.036 0.000 0.839 232 D CB 0.190 40.968 40.800 -0.037 0.000 0.948 232 D HN 0.650 nan 8.370 nan 0.000 0.460 233 D N -1.378 119.011 120.400 -0.018 0.000 2.375 233 D HA 0.189 4.829 4.640 0.000 0.000 0.259 233 D C -2.236 174.058 176.300 -0.011 0.000 1.235 233 D CA -2.108 51.887 54.000 -0.010 0.000 0.924 233 D CB 1.661 42.462 40.800 0.001 0.000 1.143 233 D HN -0.286 nan 8.370 nan 0.000 0.529 234 P HA -0.148 nan 4.420 nan 0.000 0.224 234 P C 0.696 177.965 177.300 -0.051 0.000 1.138 234 P CA 0.701 63.780 63.100 -0.036 0.000 0.780 234 P CB 0.199 31.876 31.700 -0.037 0.000 0.755 235 N N -1.112 117.569 118.700 -0.032 0.000 2.223 235 N HA -0.103 4.637 4.740 0.000 0.000 0.185 235 N C 0.512 176.000 175.510 -0.038 0.000 1.016 235 N CA 0.742 53.764 53.050 -0.047 0.000 0.863 235 N CB -1.346 37.148 38.487 0.012 0.000 0.983 235 N HN 0.108 nan 8.380 nan 0.000 0.429 236 N N 1.741 120.461 118.700 0.033 0.000 2.068 236 N HA -0.159 4.581 4.740 0.000 0.000 0.290 236 N C -0.649 174.926 175.510 0.108 0.000 1.372 236 N CA 0.487 53.596 53.050 0.098 0.000 0.863 236 N CB -0.401 38.106 38.487 0.034 0.000 1.174 236 N HN 0.157 nan 8.380 nan 0.000 0.494 237 Y N 1.626 121.949 120.300 0.037 0.000 2.550 237 Y HA -0.072 4.478 4.550 0.000 0.000 0.343 237 Y C 1.536 177.459 175.900 0.039 0.000 1.245 237 Y CA -0.430 57.699 58.100 0.049 0.000 1.462 237 Y CB 0.302 38.817 38.460 0.091 0.000 1.340 237 Y HN 0.401 nan 8.280 nan 0.000 0.604 238 L N 1.495 122.790 121.223 0.121 0.000 1.970 238 L HA -0.097 4.243 4.340 0.000 0.000 0.212 238 L C 0.124 177.059 176.870 0.109 0.000 1.071 238 L CA 1.580 56.389 54.840 -0.052 0.000 0.751 238 L CB -0.588 41.264 42.059 -0.345 0.000 0.889 238 L HN 0.402 nan 8.230 nan 0.000 0.432 239 F N -0.546 119.648 119.950 0.407 0.000 2.377 239 F HA 0.479 5.006 4.527 0.000 0.000 0.328 239 F C 0.767 176.760 175.800 0.321 0.000 1.094 239 F CA -0.730 57.506 58.000 0.394 0.000 1.093 239 F CB 0.669 39.755 39.000 0.142 0.000 1.214 239 F HN 0.258 nan 8.300 nan 0.000 0.518 240 C N -0.147 119.497 119.300 0.574 0.000 3.332 240 C HA 0.772 5.232 4.460 0.000 0.000 0.329 240 C C -0.603 174.538 174.990 0.252 0.000 1.434 240 C CA -1.802 57.418 59.018 0.338 0.000 1.314 240 C CB 1.595 29.523 27.740 0.313 0.000 1.664 240 C HN 0.885 nan 8.230 nan 0.000 0.457 241 R N 0.465 121.051 120.500 0.144 0.000 2.641 241 R HA 0.615 4.955 4.340 0.000 0.000 0.269 241 R C -1.010 175.378 176.300 0.145 0.000 1.074 241 R CA -0.326 55.828 56.100 0.090 0.000 1.133 241 R CB 0.343 30.671 30.300 0.047 0.000 1.029 241 R HN 0.583 nan 8.270 nan 0.000 0.488 242 V N 3.065 123.040 119.914 0.102 0.000 2.419 242 V HA 0.275 4.395 4.120 0.000 0.000 0.287 242 V C 0.212 176.345 176.094 0.064 0.000 1.017 242 V CA -0.907 61.468 62.300 0.124 0.000 0.844 242 V CB 1.155 33.077 31.823 0.165 0.000 1.011 242 V HN 0.704 nan 8.190 nan 0.000 0.429 243 R N 2.811 123.345 120.500 0.057 0.000 2.822 243 R HA 0.156 4.496 4.340 0.000 0.000 0.277 243 R C 1.511 177.829 176.300 0.030 0.000 1.102 243 R CA -0.367 55.754 56.100 0.035 0.000 1.207 243 R CB 0.706 31.024 30.300 0.031 0.000 1.139 243 R HN 0.793 nan 8.270 nan 0.000 0.557 244 K N 0.477 120.889 120.400 0.020 0.000 2.286 244 K HA -0.220 4.100 4.320 0.000 0.000 0.203 244 K C 0.824 177.437 176.600 0.021 0.000 1.045 244 K CA 2.270 58.567 56.287 0.017 0.000 0.935 244 K CB -0.504 32.003 32.500 0.012 0.000 0.737 244 K HN 0.707 nan 8.250 nan 0.000 0.460 245 N N 0.065 118.780 118.700 0.024 0.000 2.370 245 N HA 0.064 4.804 4.740 0.000 0.000 0.198 245 N C 0.574 176.104 175.510 0.033 0.000 1.156 245 N CA 0.039 53.103 53.050 0.025 0.000 0.839 245 N CB 0.291 38.792 38.487 0.023 0.000 0.989 245 N HN 0.301 nan 8.380 nan 0.000 0.468 246 G N 0.237 109.062 108.800 0.041 0.000 2.225 246 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 246 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 246 G C -0.263 174.680 174.900 0.071 0.000 1.024 246 G CA 0.305 45.440 45.100 0.057 0.000 0.784 246 G HN 0.267 nan 8.290 nan 0.000 0.507 247 V N 0.161 120.114 119.914 0.065 0.000 2.513 247 V HA 0.815 4.935 4.120 0.000 0.000 0.299 247 V C 0.792 176.937 176.094 0.084 0.000 1.035 247 V CA -0.362 61.975 62.300 0.062 0.000 0.889 247 V CB 1.597 33.443 31.823 0.038 0.000 0.988 247 V HN 0.962 nan 8.190 nan 0.000 0.440 248 A N 3.515 126.389 122.820 0.089 0.000 2.272 248 A HA 0.835 5.155 4.320 0.000 0.000 0.275 248 A C 0.414 178.040 177.584 0.070 0.000 1.096 248 A CA 0.101 52.210 52.037 0.121 0.000 0.822 248 A CB 0.838 19.887 19.000 0.082 0.000 1.088 248 A HN 1.531 nan 8.150 nan 0.000 0.495 249 A N 1.377 124.249 122.820 0.088 0.000 3.258 249 A HA 0.611 4.931 4.320 0.000 0.000 0.318 249 A C -2.661 174.960 177.584 0.062 0.000 0.990 249 A CA -1.282 50.790 52.037 0.057 0.000 0.885 249 A CB -0.371 18.661 19.000 0.053 0.000 1.090 249 A HN 0.534 nan 8.150 nan 0.000 0.479 250 P HA 0.014 nan 4.420 nan 0.000 0.259 250 P C 0.008 177.344 177.300 0.060 0.000 1.155 250 P CA 1.100 64.222 63.100 0.037 0.000 0.759 250 P CB 0.583 32.270 31.700 -0.022 0.000 0.753 251 S N 2.357 118.118 115.700 0.101 0.000 2.733 251 S HA 0.559 5.029 4.470 0.000 0.000 0.294 251 S C 0.886 175.616 174.600 0.217 0.000 1.149 251 S CA -0.178 58.088 58.200 0.110 0.000 1.034 251 S CB 0.795 64.030 63.200 0.058 0.000 1.015 251 S HN 0.357 nan 8.310 nan 0.000 0.486 252 A N 3.385 126.309 122.820 0.173 0.000 2.066 252 A HA 0.096 4.416 4.320 0.000 0.000 0.218 252 A C 1.766 179.521 177.584 0.285 0.000 1.157 252 A CA 1.729 53.872 52.037 0.177 0.000 0.670 252 A CB -0.538 18.514 19.000 0.086 0.000 0.804 252 A HN 0.943 nan 8.150 nan 0.000 0.453 253 T N -4.644 110.077 114.554 0.280 0.000 2.964 253 T HA 0.266 4.616 4.350 0.000 0.000 0.249 253 T C 0.821 175.651 174.700 0.216 0.000 1.000 253 T CA 0.498 62.775 62.100 0.294 0.000 0.992 253 T CB -0.045 68.906 68.868 0.138 0.000 1.087 253 T HN 0.138 nan 8.240 nan 0.000 0.489 254 S N 1.320 117.008 115.700 -0.021 0.000 2.554 254 S HA 0.424 4.894 4.470 0.000 0.000 0.278 254 S C -0.588 173.551 174.600 -0.767 0.000 1.242 254 S CA -0.641 57.410 58.200 -0.249 0.000 1.051 254 S CB 1.055 64.182 63.200 -0.122 0.000 0.986 254 S HN 0.386 nan 8.310 nan 0.000 0.502 255 Q N 2.757 122.178 119.800 -0.631 0.000 2.230 255 Q HA 0.377 4.717 4.340 0.000 0.000 0.253 255 Q C -0.802 175.046 176.000 -0.253 0.000 0.919 255 Q CA -0.530 54.890 55.803 -0.639 0.000 0.908 255 Q CB 1.100 29.679 28.738 -0.265 0.000 1.245 255 Q HN 0.645 nan 8.270 nan 0.000 0.437 256 L N 2.885 124.026 121.223 -0.137 0.000 2.418 256 L HA 0.059 4.399 4.340 0.000 0.000 0.274 256 L C 0.560 177.419 176.870 -0.020 0.000 1.135 256 L CA 0.058 54.875 54.840 -0.038 0.000 0.870 256 L CB 0.820 42.898 42.059 0.032 0.000 1.154 256 L HN 0.738 nan 8.230 nan 0.000 0.462 257 S N 1.720 117.404 115.700 -0.026 0.000 2.569 257 S HA -0.043 4.427 4.470 0.000 0.000 0.274 257 S C 1.334 175.940 174.600 0.010 0.000 1.353 257 S CA 0.036 58.234 58.200 -0.004 0.000 1.023 257 S CB 1.106 64.302 63.200 -0.007 0.000 0.876 257 S HN 0.782 nan 8.310 nan 0.000 0.540 258 T N 0.559 115.136 114.554 0.039 0.000 3.072 258 T HA 0.066 4.416 4.350 0.000 0.000 0.266 258 T C 1.763 176.483 174.700 0.032 0.000 1.127 258 T CA 0.166 62.300 62.100 0.057 0.000 1.107 258 T CB -0.176 68.740 68.868 0.079 0.000 0.910 258 T HN 0.515 nan 8.240 nan 0.000 0.513 259 R N 1.427 121.933 120.500 0.011 0.000 2.055 259 R HA 0.297 4.637 4.340 0.000 0.000 0.226 259 R C 2.875 179.155 176.300 -0.034 0.000 1.135 259 R CA 1.478 57.577 56.100 -0.002 0.000 0.959 259 R CB -1.268 29.029 30.300 -0.004 0.000 0.854 259 R HN 0.512 nan 8.270 nan 0.000 0.431 260 A N 1.208 123.992 122.820 -0.061 0.000 1.883 260 A HA -0.152 4.168 4.320 0.000 0.000 0.217 260 A C 2.426 179.875 177.584 -0.225 0.000 1.186 260 A CA 1.367 53.330 52.037 -0.123 0.000 0.624 260 A CB -0.711 18.218 19.000 -0.118 0.000 0.822 260 A HN 0.253 nan 8.150 nan 0.000 0.444 261 L N -1.202 119.895 121.223 -0.210 0.000 2.046 261 L HA -0.194 4.146 4.340 0.000 0.000 0.208 261 L C 2.637 179.404 176.870 -0.173 0.000 1.077 261 L CA 1.715 56.344 54.840 -0.352 0.000 0.747 261 L CB -0.501 41.531 42.059 -0.046 0.000 0.896 261 L HN 0.467 nan 8.230 nan 0.000 0.432 262 E N -0.169 120.047 120.200 0.028 0.000 2.106 262 E HA -0.147 4.203 4.350 0.000 0.000 0.192 262 E C 2.197 178.866 176.600 0.115 0.000 0.984 262 E CA 0.895 57.391 56.400 0.159 0.000 0.806 262 E CB -0.215 29.549 29.700 0.107 0.000 0.750 262 E HN 0.512 nan 8.360 nan 0.000 0.458 263 G N 1.081 109.877 108.800 -0.006 0.000 2.450 263 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 263 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 263 G C 1.522 176.394 174.900 -0.047 0.000 1.130 263 G CA 0.564 45.655 45.100 -0.016 0.000 0.760 263 G HN 0.169 nan 8.290 nan 0.000 0.557 264 I N -0.545 119.898 120.570 -0.212 0.000 2.361 264 I HA -0.113 4.057 4.170 0.000 0.000 0.251 264 I C 2.282 178.309 176.117 -0.150 0.000 1.133 264 I CA 0.756 61.861 61.300 -0.325 0.000 1.413 264 I CB -0.240 37.277 38.000 -0.806 0.000 1.073 264 I HN 0.041 nan 8.210 nan 0.000 0.424 265 F N 1.363 121.312 119.950 -0.002 0.000 2.259 265 F HA -0.110 4.417 4.527 0.000 0.000 0.298 265 F C 2.403 178.372 175.800 0.281 0.000 1.088 265 F CA 1.229 59.310 58.000 0.134 0.000 1.358 265 F CB -0.254 38.827 39.000 0.135 0.000 1.040 265 F HN 0.113 nan 8.300 nan 0.000 0.505 266 E N -0.348 120.056 120.200 0.341 0.000 2.060 266 E HA -0.011 4.339 4.350 0.000 0.000 0.189 266 E C 2.365 179.094 176.600 0.216 0.000 0.974 266 E CA 0.862 57.413 56.400 0.252 0.000 0.808 266 E CB -0.491 29.293 29.700 0.139 0.000 0.768 266 E HN 0.249 nan 8.360 nan 0.000 0.453 267 A N 1.374 124.277 122.820 0.137 0.000 1.933 267 A HA -0.159 4.161 4.320 0.000 0.000 0.218 267 A C 2.352 180.030 177.584 0.156 0.000 1.175 267 A CA 1.829 53.927 52.037 0.102 0.000 0.628 267 A CB -0.962 18.055 19.000 0.029 0.000 0.814 267 A HN 0.178 nan 8.150 nan 0.000 0.444 268 T N -1.425 113.257 114.554 0.214 0.000 2.821 268 T HA -0.136 4.214 4.350 0.000 0.000 0.267 268 T C 1.875 176.849 174.700 0.458 0.000 1.046 268 T CA 1.366 63.643 62.100 0.294 0.000 1.139 268 T CB -0.401 68.627 68.868 0.268 0.000 0.871 268 T HN 0.658 nan 8.240 nan 0.000 0.454 269 H N 0.892 120.226 119.070 0.441 0.000 2.462 269 H HA 0.154 4.710 4.556 0.000 0.000 0.292 269 H C 2.461 177.900 175.328 0.185 0.000 1.049 269 H CA 0.978 57.168 56.048 0.237 0.000 1.334 269 H CB 0.130 29.827 29.762 -0.110 0.000 1.404 269 H HN 0.225 nan 8.280 nan 0.000 0.544 270 R N 0.090 120.738 120.500 0.246 0.000 2.119 270 R HA -0.071 4.269 4.340 0.000 0.000 0.222 270 R C 2.581 178.943 176.300 0.103 0.000 1.088 270 R CA 0.862 57.057 56.100 0.158 0.000 0.984 270 R CB -0.037 30.337 30.300 0.124 0.000 0.884 270 R HN 0.256 nan 8.270 nan 0.000 0.447 271 L N 0.481 121.770 121.223 0.109 0.000 2.042 271 L HA -0.143 4.197 4.340 0.000 0.000 0.210 271 L C 1.745 178.630 176.870 0.026 0.000 1.076 271 L CA 1.801 56.680 54.840 0.064 0.000 0.749 271 L CB -0.233 41.870 42.059 0.074 0.000 0.893 271 L HN 0.106 nan 8.230 nan 0.000 0.432 272 I N -1.402 119.189 120.570 0.035 0.000 2.130 272 I HA -0.232 3.938 4.170 0.000 0.000 0.234 272 I C 1.986 177.947 176.117 -0.260 0.000 1.067 272 I CA 1.411 62.639 61.300 -0.120 0.000 1.339 272 I CB -0.374 37.559 38.000 -0.112 0.000 1.073 272 I HN 0.203 nan 8.210 nan 0.000 0.405 273 Y N 1.010 121.167 120.300 -0.238 0.000 2.510 273 Y HA 0.349 4.899 4.550 0.000 0.000 0.273 273 Y C 1.442 177.296 175.900 -0.076 0.000 1.119 273 Y CA 0.142 58.133 58.100 -0.180 0.000 1.286 273 Y CB -0.929 37.367 38.460 -0.273 0.000 1.061 273 Y HN 0.275 nan 8.280 nan 0.000 0.542 274 G N 0.462 109.326 108.800 0.105 0.000 2.915 274 G HA2 0.018 3.978 3.960 0.000 0.000 0.337 274 G HA3 0.018 3.978 3.960 0.000 0.000 0.337 274 G C 0.925 175.877 174.900 0.088 0.000 1.477 274 G CA 0.318 45.466 45.100 0.079 0.000 0.916 274 G HN 1.194 nan 8.290 nan 0.000 0.550 275 A N -0.450 122.406 122.820 0.060 0.000 3.408 275 A HA -0.238 4.082 4.320 0.000 0.000 0.269 275 A C 2.042 179.654 177.584 0.046 0.000 1.124 275 A CA 3.114 55.178 52.037 0.045 0.000 0.999 275 A CB -1.800 17.222 19.000 0.037 0.000 1.067 275 A HN 2.887 nan 8.150 nan 0.000 0.815 276 K N -3.457 116.987 120.400 0.073 0.000 3.548 276 K HA -0.338 3.982 4.320 0.000 0.000 0.303 276 K C -0.155 176.450 176.600 0.009 0.000 1.234 276 K CA 1.892 58.213 56.287 0.056 0.000 1.024 276 K CB -2.461 30.054 32.500 0.025 0.000 1.306 276 K HN 1.562 nan 8.250 nan 0.000 0.423 277 D N 1.190 121.599 120.400 0.014 0.000 8.644 277 D HA -0.028 4.612 4.640 0.000 0.000 0.260 277 D C -0.709 175.581 176.300 -0.016 0.000 2.405 277 D CA 1.357 55.354 54.000 -0.005 0.000 2.292 277 D CB -0.239 40.541 40.800 -0.033 0.000 0.893 277 D HN 0.507 nan 8.370 nan 0.000 0.594 278 D N -0.188 120.206 120.400 -0.010 0.000 2.387 278 D HA 0.797 5.437 4.640 0.000 0.000 0.255 278 D C 0.916 177.206 176.300 -0.017 0.000 1.081 278 D CA 0.353 54.346 54.000 -0.013 0.000 0.994 278 D CB 1.261 42.057 40.800 -0.007 0.000 1.127 278 D HN 0.641 nan 8.370 nan 0.000 0.513 279 S N -2.500 113.189 115.700 -0.018 0.000 1.241 279 S HA 0.084 4.554 4.470 0.000 0.000 0.253 279 S C 1.512 176.098 174.600 -0.023 0.000 0.592 279 S CA 0.539 58.728 58.200 -0.019 0.000 0.945 279 S CB -1.774 61.414 63.200 -0.020 0.000 0.842 279 S HN 1.860 nan 8.310 nan 0.000 0.485 280 G N 1.941 110.724 108.800 -0.028 0.000 2.205 280 G HA2 -0.119 3.841 3.960 0.000 0.000 0.180 280 G HA3 -0.119 3.841 3.960 0.000 0.000 0.180 280 G C -0.085 174.789 174.900 -0.044 0.000 1.004 280 G CA 0.542 45.622 45.100 -0.033 0.000 0.670 280 G HN 1.245 nan 8.290 nan 0.000 0.496 281 Q N 0.390 120.163 119.800 -0.044 0.000 2.308 281 Q HA 0.725 5.065 4.340 0.000 0.000 0.207 281 Q C 0.160 176.111 176.000 -0.082 0.000 1.035 281 Q CA -0.755 55.016 55.803 -0.053 0.000 1.008 281 Q CB 0.978 29.696 28.738 -0.033 0.000 1.168 281 Q HN 0.254 nan 8.270 nan 0.000 0.565 282 R N 0.067 120.509 120.500 -0.097 0.000 2.490 282 R HA 0.141 4.481 4.340 0.000 0.000 0.278 282 R C -0.798 175.434 176.300 -0.113 0.000 1.069 282 R CA -0.537 55.438 56.100 -0.209 0.000 1.080 282 R CB 0.077 30.208 30.300 -0.282 0.000 1.030 282 R HN 0.744 nan 8.270 nan 0.000 0.491 283 Y N 0.541 120.798 120.300 -0.072 0.000 2.970 283 Y HA -0.220 4.330 4.550 0.000 0.000 0.164 283 Y C 0.861 176.675 175.900 -0.145 0.000 1.661 283 Y CA 0.103 58.142 58.100 -0.101 0.000 0.895 283 Y CB -1.836 36.577 38.460 -0.078 0.000 1.437 283 Y HN 0.610 nan 8.280 nan 0.000 0.371 284 L N -0.934 120.249 121.223 -0.068 0.000 2.556 284 L HA 0.440 4.780 4.340 0.000 0.000 0.226 284 L C 1.616 178.270 176.870 -0.360 0.000 1.089 284 L CA 0.709 55.459 54.840 -0.149 0.000 0.864 284 L CB 0.167 42.162 42.059 -0.106 0.000 1.067 284 L HN 0.595 nan 8.230 nan 0.000 0.477 285 A N -1.633 120.941 122.820 -0.410 0.000 3.423 285 A HA 0.528 4.848 4.320 0.000 0.000 0.226 285 A C -1.701 175.548 177.584 -0.558 0.000 1.055 285 A CA -0.508 50.986 52.037 -0.905 0.000 0.786 285 A CB 0.453 19.142 19.000 -0.517 0.000 1.400 285 A HN -0.006 nan 8.150 nan 0.000 0.673 286 W N 1.023 122.185 121.300 -0.231 0.000 2.381 286 W HA 0.573 5.233 4.660 0.000 0.000 0.329 286 W C 0.465 176.971 176.519 -0.022 0.000 1.157 286 W CA -0.020 57.305 57.345 -0.033 0.000 1.240 286 W CB 1.436 31.015 29.460 0.198 0.000 1.199 286 W HN 0.884 nan 8.180 nan 0.000 0.579 287 S N -0.278 115.489 115.700 0.110 0.000 2.806 287 S HA 0.629 5.099 4.470 0.000 0.000 0.315 287 S C 1.005 175.446 174.600 -0.266 0.000 1.127 287 S CA -0.138 58.084 58.200 0.036 0.000 0.918 287 S CB 1.328 64.624 63.200 0.161 0.000 1.240 287 S HN 0.545 nan 8.310 nan 0.000 0.552 288 G N 0.122 108.894 108.800 -0.047 0.000 2.469 288 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 288 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 288 G C 1.082 175.946 174.900 -0.061 0.000 1.150 288 G CA 1.188 46.299 45.100 0.018 0.000 0.763 288 G HN 0.805 nan 8.290 nan 0.000 0.561 289 H N 0.123 119.087 119.070 -0.176 0.000 2.544 289 H HA 0.228 4.784 4.556 0.000 0.000 0.269 289 H C 2.851 178.025 175.328 -0.257 0.000 0.970 289 H CA 0.427 56.390 56.048 -0.142 0.000 1.219 289 H CB -0.020 29.725 29.762 -0.029 0.000 1.421 289 H HN 0.247 nan 8.280 nan 0.000 0.555 290 S N 0.569 116.110 115.700 -0.265 0.000 2.390 290 S HA -0.331 4.139 4.470 0.000 0.000 0.234 290 S C 2.438 176.937 174.600 -0.168 0.000 1.063 290 S CA 1.572 59.628 58.200 -0.239 0.000 1.108 290 S CB -0.534 62.499 63.200 -0.278 0.000 0.975 290 S HN 0.642 nan 8.310 nan 0.000 0.442 291 A N 0.996 123.648 122.820 -0.280 0.000 1.972 291 A HA -0.092 4.228 4.320 0.000 0.000 0.219 291 A C 2.164 179.814 177.584 0.110 0.000 1.169 291 A CA 1.506 53.591 52.037 0.080 0.000 0.635 291 A CB -0.425 18.686 19.000 0.185 0.000 0.810 291 A HN 0.435 nan 8.150 nan 0.000 0.446 292 R N -0.975 119.523 120.500 -0.004 0.000 2.090 292 R HA -0.018 4.322 4.340 0.000 0.000 0.228 292 R C 1.965 178.336 176.300 0.118 0.000 1.110 292 R CA 1.233 57.368 56.100 0.057 0.000 0.973 292 R CB -0.330 29.967 30.300 -0.006 0.000 0.869 292 R HN 0.363 nan 8.270 nan 0.000 0.440 293 V N -0.096 119.764 119.914 -0.089 0.000 2.515 293 V HA -0.146 3.974 4.120 0.000 0.000 0.250 293 V C 2.207 178.280 176.094 -0.035 0.000 1.058 293 V CA 2.084 64.225 62.300 -0.265 0.000 1.064 293 V CB -0.571 30.943 31.823 -0.515 0.000 0.675 293 V HN 0.554 nan 8.190 nan 0.000 0.461 294 G N -0.628 108.214 108.800 0.070 0.000 2.421 294 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 294 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 294 G C 1.702 176.764 174.900 0.269 0.000 1.143 294 G CA 0.860 46.062 45.100 0.170 0.000 0.784 294 G HN 0.586 nan 8.290 nan 0.000 0.541 295 A N 0.926 123.877 122.820 0.219 0.000 1.968 295 A HA 0.448 4.768 4.320 0.000 0.000 0.217 295 A C 2.716 180.335 177.584 0.058 0.000 1.169 295 A CA 1.831 53.880 52.037 0.020 0.000 0.638 295 A CB -0.516 18.359 19.000 -0.209 0.000 0.812 295 A HN 0.585 nan 8.150 nan 0.000 0.446 296 A N 0.429 123.317 122.820 0.113 0.000 1.841 296 A HA -0.125 4.195 4.320 0.000 0.000 0.214 296 A C 2.199 179.820 177.584 0.062 0.000 1.195 296 A CA 1.394 53.490 52.037 0.098 0.000 0.611 296 A CB -0.517 18.546 19.000 0.104 0.000 0.835 296 A HN 0.517 nan 8.150 nan 0.000 0.443 297 R N -0.289 120.250 120.500 0.065 0.000 2.127 297 R HA -0.129 4.211 4.340 0.000 0.000 0.238 297 R C 1.533 177.868 176.300 0.059 0.000 1.134 297 R CA 1.437 57.568 56.100 0.052 0.000 0.975 297 R CB -0.401 29.927 30.300 0.047 0.000 0.865 297 R HN 0.479 nan 8.270 nan 0.000 0.447 298 D N 0.497 120.949 120.400 0.087 0.000 2.123 298 D HA -0.100 4.540 4.640 0.000 0.000 0.200 298 D C 1.710 178.048 176.300 0.064 0.000 0.976 298 D CA 1.042 55.102 54.000 0.099 0.000 0.831 298 D CB -0.016 40.897 40.800 0.189 0.000 0.974 298 D HN 0.104 nan 8.370 nan 0.000 0.469 299 M N 0.126 119.754 119.600 0.046 0.000 2.549 299 M HA -0.054 4.426 4.480 0.000 0.000 0.260 299 M C 1.611 177.926 176.300 0.024 0.000 1.076 299 M CA 0.597 55.913 55.300 0.026 0.000 1.090 299 M CB 0.297 32.910 32.600 0.022 0.000 1.418 299 M HN -0.033 nan 8.290 nan 0.000 0.486 300 A N -0.016 122.820 122.820 0.027 0.000 1.924 300 A HA 0.001 4.322 4.320 0.000 0.000 0.211 300 A C 1.972 179.567 177.584 0.018 0.000 1.198 300 A CA 0.618 52.665 52.037 0.017 0.000 0.657 300 A CB -0.181 18.826 19.000 0.012 0.000 0.852 300 A HN 0.470 nan 8.150 nan 0.000 0.454 301 R N 0.109 120.625 120.500 0.026 0.000 2.148 301 R HA 0.121 4.461 4.340 0.000 0.000 0.223 301 R C 2.011 178.325 176.300 0.024 0.000 1.088 301 R CA 1.002 57.117 56.100 0.025 0.000 0.985 301 R CB -0.326 29.992 30.300 0.030 0.000 0.880 301 R HN 0.427 nan 8.270 nan 0.000 0.451 302 A N 0.541 123.377 122.820 0.027 0.000 2.167 302 A HA 0.232 4.552 4.320 0.000 0.000 0.214 302 A C 1.242 178.836 177.584 0.018 0.000 1.151 302 A CA 0.808 52.860 52.037 0.025 0.000 0.735 302 A CB -0.040 18.977 19.000 0.028 0.000 0.802 302 A HN 0.408 nan 8.150 nan 0.000 0.467 303 G N -1.060 107.749 108.800 0.015 0.000 2.427 303 G HA2 -0.019 3.941 3.960 0.000 0.000 0.193 303 G HA3 -0.019 3.941 3.960 0.000 0.000 0.193 303 G C -0.334 174.571 174.900 0.009 0.000 1.086 303 G CA -0.238 44.868 45.100 0.010 0.000 0.818 303 G HN 0.815 nan 8.290 nan 0.000 0.490 304 V N 1.291 121.210 119.914 0.009 0.000 2.394 304 V HA 0.716 4.836 4.120 0.000 0.000 0.282 304 V C 1.230 177.328 176.094 0.006 0.000 1.031 304 V CA -0.150 62.156 62.300 0.009 0.000 0.881 304 V CB 1.426 33.256 31.823 0.012 0.000 0.982 304 V HN 1.151 nan 8.190 nan 0.000 0.451 305 S N 4.158 119.862 115.700 0.007 0.000 2.579 305 S HA 0.222 4.692 4.470 0.000 0.000 0.275 305 S C 0.944 175.548 174.600 0.008 0.000 1.345 305 S CA -0.259 57.944 58.200 0.005 0.000 1.031 305 S CB 0.608 63.811 63.200 0.005 0.000 0.892 305 S HN 0.486 nan 8.310 nan 0.000 0.529 306 I N 2.852 123.424 120.570 0.004 0.000 2.361 306 I HA 0.037 4.208 4.170 0.000 0.000 0.251 306 I C -0.934 175.196 176.117 0.021 0.000 1.133 306 I CA 0.388 61.692 61.300 0.007 0.000 1.413 306 I CB -1.068 36.928 38.000 -0.006 0.000 1.073 306 I HN 0.622 nan 8.210 nan 0.000 0.424 307 P HA -0.218 nan 4.420 nan 0.000 0.216 307 P C 1.569 178.885 177.300 0.027 0.000 1.150 307 P CA 1.578 64.690 63.100 0.019 0.000 0.843 307 P CB 0.099 31.806 31.700 0.012 0.000 0.787 308 E N -0.991 119.224 120.200 0.024 0.000 2.076 308 E HA -0.044 4.306 4.350 0.000 0.000 0.190 308 E C 2.123 178.753 176.600 0.050 0.000 0.979 308 E CA 0.574 56.990 56.400 0.027 0.000 0.807 308 E CB -0.388 29.323 29.700 0.017 0.000 0.761 308 E HN 0.103 nan 8.360 nan 0.000 0.454 309 I N 0.454 121.059 120.570 0.058 0.000 2.233 309 I HA -0.246 3.924 4.170 0.000 0.000 0.243 309 I C 2.190 178.426 176.117 0.198 0.000 1.093 309 I CA 0.739 62.098 61.300 0.099 0.000 1.380 309 I CB -0.249 37.780 38.000 0.048 0.000 1.067 309 I HN 0.269 nan 8.210 nan 0.000 0.413 310 M N 0.259 119.954 119.600 0.159 0.000 2.086 310 M HA -0.233 4.247 4.480 0.000 0.000 0.261 310 M C 2.332 178.747 176.300 0.191 0.000 1.067 310 M CA 1.680 57.118 55.300 0.230 0.000 1.116 310 M CB -1.412 31.266 32.600 0.131 0.000 1.348 310 M HN 0.372 nan 8.290 nan 0.000 0.407 311 Q N 1.025 120.884 119.800 0.099 0.000 2.077 311 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 311 Q C 1.882 177.891 176.000 0.015 0.000 0.989 311 Q CA 2.418 58.247 55.803 0.043 0.000 0.853 311 Q CB -0.442 28.312 28.738 0.026 0.000 0.907 311 Q HN 0.465 nan 8.270 nan 0.000 0.418 312 A N 0.501 123.346 122.820 0.041 0.000 1.902 312 A HA -0.052 4.268 4.320 0.000 0.000 0.217 312 A C 2.192 179.715 177.584 -0.101 0.000 1.181 312 A CA 1.725 53.759 52.037 -0.006 0.000 0.623 312 A CB -0.918 18.098 19.000 0.026 0.000 0.818 312 A HN 0.591 nan 8.150 nan 0.000 0.443 313 G N -2.185 106.541 108.800 -0.124 0.000 3.233 313 G HA2 0.392 4.352 3.960 0.000 0.000 0.234 313 G HA3 0.392 4.352 3.960 0.000 0.000 0.234 313 G C 1.033 175.413 174.900 -0.866 0.000 1.137 313 G CA 0.515 45.114 45.100 -0.835 0.000 0.763 313 G HN 1.556 nan 8.290 nan 0.000 0.549 314 G N -0.276 108.325 108.800 -0.330 0.000 2.305 314 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 314 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 314 G C 0.209 175.000 174.900 -0.182 0.000 1.036 314 G CA -0.097 44.871 45.100 -0.220 0.000 0.887 314 G HN 0.304 nan 8.290 nan 0.000 0.505 315 W N 0.018 121.307 121.300 -0.018 0.000 2.358 315 W HA 0.474 5.134 4.660 0.000 0.000 0.307 315 W C 1.234 177.740 176.519 -0.022 0.000 1.203 315 W CA -0.155 57.177 57.345 -0.022 0.000 1.279 315 W CB 0.885 30.323 29.460 -0.037 0.000 1.264 315 W HN 0.087 nan 8.180 nan 0.000 0.474 316 T N 2.816 117.479 114.554 0.182 0.000 3.007 316 T HA -0.143 4.207 4.350 0.000 0.000 0.270 316 T C 0.529 175.280 174.700 0.085 0.000 1.107 316 T CA 1.225 63.387 62.100 0.102 0.000 1.118 316 T CB -0.084 68.825 68.868 0.068 0.000 0.889 316 T HN 0.553 nan 8.240 nan 0.000 0.506 317 N N -1.645 117.114 118.700 0.099 0.000 2.629 317 N HA 0.383 5.123 4.740 0.000 0.000 0.279 317 N C 0.360 175.855 175.510 -0.026 0.000 1.344 317 N CA -0.781 52.286 53.050 0.028 0.000 0.789 317 N CB 1.434 39.926 38.487 0.008 0.000 1.508 317 N HN -0.155 nan 8.380 nan 0.000 0.516 318 V N -1.319 118.555 119.914 -0.067 0.000 3.661 318 V HA 0.208 4.328 4.120 0.000 0.000 0.271 318 V C 1.443 177.433 176.094 -0.174 0.000 1.315 318 V CA -0.060 62.168 62.300 -0.120 0.000 1.072 318 V CB -0.912 30.863 31.823 -0.079 0.000 0.830 318 V HN 0.656 nan 8.190 nan 0.000 0.443 319 N N 1.073 119.683 118.700 -0.150 0.000 2.120 319 N HA -0.112 4.628 4.740 0.000 0.000 0.188 319 N C 1.718 177.071 175.510 -0.262 0.000 1.024 319 N CA 1.571 54.523 53.050 -0.162 0.000 0.852 319 N CB 0.030 38.451 38.487 -0.111 0.000 1.003 319 N HN 0.327 nan 8.380 nan 0.000 0.424 320 I N 1.223 121.584 120.570 -0.348 0.000 2.233 320 I HA -0.147 4.023 4.170 0.000 0.000 0.243 320 I C 2.398 177.931 176.117 -0.973 0.000 1.093 320 I CA 0.760 61.708 61.300 -0.587 0.000 1.380 320 I CB -1.009 36.684 38.000 -0.512 0.000 1.067 320 I HN -0.118 nan 8.210 nan 0.000 0.413 321 V N 0.871 120.238 119.914 -0.912 0.000 2.287 321 V HA -0.317 3.804 4.120 0.000 0.000 0.248 321 V C 2.686 178.474 176.094 -0.510 0.000 1.053 321 V CA 1.534 63.302 62.300 -0.886 0.000 1.027 321 V CB -0.555 30.877 31.823 -0.652 0.000 0.646 321 V HN 0.317 nan 8.190 nan 0.000 0.447 322 M N -0.298 119.090 119.600 -0.353 0.000 2.149 322 M HA -0.165 4.315 4.480 0.000 0.000 0.261 322 M C 2.054 178.251 176.300 -0.173 0.000 1.064 322 M CA 1.447 56.624 55.300 -0.205 0.000 1.102 322 M CB -1.640 30.867 32.600 -0.155 0.000 1.369 322 M HN 0.445 nan 8.290 nan 0.000 0.408 323 N N -0.200 118.350 118.700 -0.250 0.000 2.205 323 N HA -0.179 4.561 4.740 0.000 0.000 0.186 323 N C 1.604 177.113 175.510 -0.001 0.000 1.015 323 N CA 1.248 54.207 53.050 -0.152 0.000 0.862 323 N CB -0.045 38.316 38.487 -0.210 0.000 0.986 323 N HN 0.336 nan 8.380 nan 0.000 0.429 324 Y N 1.064 121.272 120.300 -0.154 0.000 2.263 324 Y HA 0.003 4.553 4.550 0.000 0.000 0.292 324 Y C 2.063 177.906 175.900 -0.095 0.000 1.130 324 Y CA 0.407 58.426 58.100 -0.134 0.000 1.179 324 Y CB -0.475 37.868 38.460 -0.194 0.000 0.998 324 Y HN 0.079 nan 8.280 nan 0.000 0.532 325 I N -0.497 120.105 120.570 0.054 0.000 3.861 325 I HA 0.180 4.350 4.170 0.000 0.000 0.329 325 I C 1.940 178.058 176.117 0.002 0.000 1.321 325 I CA -0.084 61.228 61.300 0.019 0.000 1.126 325 I CB -0.299 37.698 38.000 -0.004 0.000 1.018 325 I HN -0.073 nan 8.210 nan 0.000 0.407 326 R N 2.800 123.299 120.500 -0.001 0.000 2.113 326 R HA -0.218 4.122 4.340 0.000 0.000 0.244 326 R C 0.799 177.097 176.300 -0.004 0.000 1.142 326 R CA 2.380 58.474 56.100 -0.010 0.000 0.953 326 R CB -1.309 28.983 30.300 -0.012 0.000 0.860 326 R HN 0.582 nan 8.270 nan 0.000 0.438 327 N N 0.487 119.189 118.700 0.003 0.000 2.597 327 N HA 0.156 4.896 4.740 0.000 0.000 0.269 327 N C -1.126 174.387 175.510 0.006 0.000 1.204 327 N CA -0.153 52.899 53.050 0.003 0.000 0.947 327 N CB 0.534 39.024 38.487 0.005 0.000 1.258 327 N HN 0.129 nan 8.380 nan 0.000 0.508 328 L N 0.443 121.668 121.223 0.004 0.000 2.305 328 L HA 0.298 4.638 4.340 0.000 0.000 0.284 328 L C 0.755 177.627 176.870 0.003 0.000 1.013 328 L CA -0.280 54.564 54.840 0.006 0.000 0.819 328 L CB 1.313 43.376 42.059 0.007 0.000 1.227 328 L HN 0.127 nan 8.230 nan 0.000 0.417 329 D N 0.778 121.181 120.400 0.004 0.000 2.254 329 D HA -0.194 4.446 4.640 0.000 0.000 0.201 329 D C 1.438 177.739 176.300 0.001 0.000 0.998 329 D CA 1.829 55.831 54.000 0.003 0.000 0.885 329 D CB 0.333 41.136 40.800 0.005 0.000 0.915 329 D HN 0.672 nan 8.370 nan 0.000 0.460 330 S N 0.260 115.962 115.700 0.002 0.000 2.522 330 S HA -0.044 4.426 4.470 0.000 0.000 0.227 330 S C 1.245 175.842 174.600 -0.004 0.000 0.986 330 S CA 0.476 58.677 58.200 0.000 0.000 0.929 330 S CB 0.260 63.462 63.200 0.002 0.000 0.769 330 S HN 0.200 nan 8.310 nan 0.000 0.529 331 E N 1.373 121.569 120.200 -0.006 0.000 2.548 331 E HA 0.100 4.450 4.350 0.000 0.000 0.206 331 E C 1.542 178.135 176.600 -0.011 0.000 1.005 331 E CA 0.471 56.864 56.400 -0.011 0.000 0.951 331 E CB -0.176 29.515 29.700 -0.015 0.000 1.035 331 E HN 0.700 nan 8.360 nan 0.000 0.470 332 T N -0.936 113.613 114.554 -0.007 0.000 2.685 332 T HA -0.059 4.291 4.350 0.000 0.000 0.268 332 T C 1.228 175.923 174.700 -0.009 0.000 1.034 332 T CA 1.148 63.244 62.100 -0.007 0.000 1.149 332 T CB -0.152 68.714 68.868 -0.004 0.000 0.860 332 T HN 0.319 nan 8.240 nan 0.000 0.449 333 G N -0.407 108.387 108.800 -0.009 0.000 2.392 333 G HA2 0.419 4.379 3.960 0.000 0.000 0.677 333 G HA3 0.419 4.379 3.960 0.000 0.000 0.677 333 G C 0.501 175.396 174.900 -0.008 0.000 1.334 333 G CA -0.159 44.935 45.100 -0.010 0.000 0.961 333 G HN 0.786 nan 8.290 nan 0.000 0.616 334 A N -0.413 122.402 122.820 -0.009 0.000 1.930 334 A HA 0.147 4.467 4.320 0.000 0.000 0.217 334 A C 2.556 180.137 177.584 -0.006 0.000 1.175 334 A CA 2.824 54.856 52.037 -0.007 0.000 0.627 334 A CB -0.382 18.613 19.000 -0.008 0.000 0.815 334 A HN 0.862 nan 8.150 nan 0.000 0.443 335 M N -0.423 119.173 119.600 -0.006 0.000 2.065 335 M HA -0.092 4.388 4.480 0.000 0.000 0.259 335 M C 2.184 178.482 176.300 -0.005 0.000 1.069 335 M CA 1.312 56.608 55.300 -0.005 0.000 1.110 335 M CB -1.352 31.244 32.600 -0.006 0.000 1.328 335 M HN 0.184 nan 8.290 nan 0.000 0.405 336 V N -0.414 119.498 119.914 -0.005 0.000 2.392 336 V HA -0.292 3.828 4.120 0.000 0.000 0.249 336 V C 2.548 178.640 176.094 -0.003 0.000 1.059 336 V CA 1.972 64.270 62.300 -0.004 0.000 1.051 336 V CB -0.712 31.108 31.823 -0.004 0.000 0.658 336 V HN 0.460 nan 8.190 nan 0.000 0.455 337 R N -0.745 119.753 120.500 -0.004 0.000 2.075 337 R HA -0.120 4.220 4.340 0.000 0.000 0.232 337 R C 2.182 178.480 176.300 -0.003 0.000 1.126 337 R CA 1.468 57.567 56.100 -0.003 0.000 0.963 337 R CB -0.226 30.072 30.300 -0.004 0.000 0.858 337 R HN 0.376 nan 8.270 nan 0.000 0.435 338 L N 0.462 121.683 121.223 -0.003 0.000 2.056 338 L HA -0.100 4.240 4.340 0.000 0.000 0.207 338 L C 2.118 178.986 176.870 -0.002 0.000 1.078 338 L CA 1.386 56.224 54.840 -0.003 0.000 0.749 338 L CB -0.269 41.788 42.059 -0.003 0.000 0.901 338 L HN 0.223 nan 8.230 nan 0.000 0.433 339 L N -1.002 120.219 121.223 -0.003 0.000 2.201 339 L HA -0.166 4.174 4.340 0.000 0.000 0.212 339 L C 1.770 178.639 176.870 -0.002 0.000 1.105 339 L CA 1.023 55.862 54.840 -0.002 0.000 0.775 339 L CB -0.265 41.793 42.059 -0.002 0.000 0.913 339 L HN 0.345 nan 8.230 nan 0.000 0.440 340 E N -1.016 119.183 120.200 -0.002 0.000 2.474 340 E HA 0.018 4.368 4.350 0.000 0.000 0.195 340 E C 0.057 176.657 176.600 -0.001 0.000 1.039 340 E CA -0.406 55.993 56.400 -0.001 0.000 0.881 340 E CB 0.226 29.925 29.700 -0.001 0.000 0.970 340 E HN 0.356 nan 8.360 nan 0.000 0.486 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683