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 1pe9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGHSDSNGS QDKGKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKAcKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGcGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.061 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 E N -0.251 119.928 120.200 -0.035 0.000 2.349 2 E HA 0.441 4.788 4.350 -0.005 0.000 0.265 2 E C -1.005 175.585 176.600 -0.017 0.000 1.064 2 E CA -0.596 55.789 56.400 -0.025 0.000 0.886 2 E CB 0.773 30.462 29.700 -0.018 0.000 1.036 2 E HN 0.564 nan 8.360 nan 0.000 0.413 3 L N 5.436 126.652 121.223 -0.012 0.000 2.278 3 L HA 0.088 4.425 4.340 -0.005 0.000 0.287 3 L C 0.293 177.161 176.870 -0.003 0.000 1.072 3 L CA 0.332 55.170 54.840 -0.003 0.000 0.819 3 L CB 1.235 43.295 42.059 0.001 0.000 1.176 3 L HN 0.577 nan 8.230 nan 0.000 0.435 4 V N 2.255 122.167 119.914 -0.002 0.000 2.599 4 V HA 0.080 4.197 4.120 -0.005 0.000 0.245 4 V C 1.182 177.271 176.094 -0.009 0.000 1.046 4 V CA 0.800 63.095 62.300 -0.008 0.000 1.065 4 V CB -0.061 31.755 31.823 -0.011 0.000 0.703 4 V HN 0.803 nan 8.190 nan 0.000 0.464 5 S N 1.766 117.463 115.700 -0.006 0.000 2.474 5 S HA 0.072 4.538 4.470 -0.005 0.000 0.276 5 S C 0.829 175.429 174.600 -0.000 0.000 1.227 5 S CA -0.411 57.784 58.200 -0.008 0.000 1.050 5 S CB 0.567 63.762 63.200 -0.008 0.000 0.939 5 S HN 0.664 nan 8.310 nan 0.000 0.490 6 D N 4.000 124.398 120.400 -0.003 0.000 2.336 6 D HA 0.045 4.682 4.640 -0.005 0.000 0.229 6 D C 0.707 177.015 176.300 0.014 0.000 1.061 6 D CA 0.476 54.478 54.000 0.004 0.000 0.875 6 D CB 0.053 40.853 40.800 -0.000 0.000 0.904 6 D HN 0.549 nan 8.370 nan 0.000 0.525 7 K N -0.545 119.865 120.400 0.016 0.000 2.438 7 K HA 0.371 4.688 4.320 -0.005 0.000 0.206 7 K C 1.587 178.220 176.600 0.055 0.000 1.081 7 K CA 0.256 56.565 56.287 0.037 0.000 1.053 7 K CB 0.911 33.427 32.500 0.026 0.000 0.908 7 K HN 0.088 nan 8.250 nan 0.000 0.556 8 A N 1.269 124.113 122.820 0.040 0.000 2.024 8 A HA -0.105 4.212 4.320 -0.005 0.000 0.220 8 A C 1.821 179.451 177.584 0.076 0.000 1.164 8 A CA 1.192 53.259 52.037 0.051 0.000 0.643 8 A CB -0.428 18.595 19.000 0.039 0.000 0.806 8 A HN 0.200 nan 8.150 nan 0.000 0.451 9 L N -0.381 120.883 121.223 0.070 0.000 2.558 9 L HA 0.062 4.399 4.340 -0.005 0.000 0.225 9 L C 0.325 177.251 176.870 0.094 0.000 1.128 9 L CA -0.189 54.694 54.840 0.072 0.000 0.868 9 L CB -0.344 41.743 42.059 0.046 0.000 1.006 9 L HN 0.377 nan 8.230 nan 0.000 0.454 10 E N 1.032 121.309 120.200 0.128 0.000 2.392 10 E HA 0.091 4.438 4.350 -0.005 0.000 0.264 10 E C 0.269 177.008 176.600 0.232 0.000 1.024 10 E CA -0.126 56.370 56.400 0.161 0.000 0.903 10 E CB 0.823 30.652 29.700 0.215 0.000 0.963 10 E HN 0.196 nan 8.360 nan 0.000 0.432 11 S N 1.185 116.943 115.700 0.097 0.000 2.758 11 S HA 0.659 5.126 4.470 -0.005 0.000 0.292 11 S C 0.046 174.460 174.600 -0.309 0.000 1.131 11 S CA -0.987 57.233 58.200 0.033 0.000 0.997 11 S CB 1.396 64.568 63.200 -0.047 0.000 1.111 11 S HN 0.597 nan 8.310 nan 0.000 0.552 12 A N 1.963 124.465 122.820 -0.530 0.000 2.483 12 A HA 0.522 4.839 4.320 -0.005 0.000 0.238 12 A C -1.777 175.382 177.584 -0.707 0.000 1.070 12 A CA -1.094 50.191 52.037 -1.253 0.000 0.770 12 A CB -0.986 17.544 19.000 -0.783 0.000 1.008 12 A HN 0.761 nan 8.150 nan 0.000 0.497 13 P HA 0.077 nan 4.420 nan 0.000 0.273 13 P C 0.936 178.127 177.300 -0.181 0.000 1.250 13 P CA 0.449 63.387 63.100 -0.271 0.000 0.793 13 P CB 0.260 31.901 31.700 -0.098 0.000 1.011 14 T N -2.850 111.640 114.554 -0.107 0.000 3.007 14 T HA 0.003 4.349 4.350 -0.005 0.000 0.270 14 T C 0.904 175.555 174.700 -0.083 0.000 1.107 14 T CA 0.448 62.517 62.100 -0.052 0.000 1.118 14 T CB -0.623 68.235 68.868 -0.016 0.000 0.889 14 T HN 0.135 nan 8.240 nan 0.000 0.506 15 V N 1.912 121.742 119.914 -0.140 0.000 2.465 15 V HA 0.669 4.785 4.120 -0.005 0.000 0.279 15 V C 0.857 176.670 176.094 -0.467 0.000 1.045 15 V CA 0.320 62.444 62.300 -0.293 0.000 0.938 15 V CB 0.139 31.838 31.823 -0.207 0.000 0.986 15 V HN 0.971 nan 8.190 nan 0.000 0.467 16 G N 4.040 112.052 108.800 -1.314 0.000 2.592 16 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.685 16 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.685 16 G C -0.441 174.195 174.900 -0.440 0.000 1.278 16 G CA -0.403 44.249 45.100 -0.746 0.000 0.822 16 G HN 0.693 nan 8.290 nan 0.000 0.652 17 W N 1.130 122.460 121.300 0.051 0.000 2.421 17 W HA 0.160 4.818 4.660 -0.004 0.000 0.270 17 W C 2.641 179.297 176.519 0.228 0.000 1.233 17 W CA 1.455 58.959 57.345 0.263 0.000 1.226 17 W CB 0.085 29.735 29.460 0.317 0.000 1.121 17 W HN 0.973 nan 8.180 nan 0.000 0.579 18 A N -0.881 122.138 122.820 0.332 0.000 2.216 18 A HA -0.068 4.249 4.320 -0.005 0.000 0.214 18 A C 1.672 179.415 177.584 0.265 0.000 1.160 18 A CA 1.510 53.704 52.037 0.262 0.000 0.725 18 A CB -0.416 18.720 19.000 0.227 0.000 0.784 18 A HN 0.101 nan 8.150 nan 0.000 0.472 19 S N -0.227 115.586 115.700 0.188 0.000 2.593 19 S HA 0.187 4.654 4.470 -0.005 0.000 0.236 19 S C 0.145 174.839 174.600 0.157 0.000 0.991 19 S CA -0.349 57.981 58.200 0.216 0.000 0.963 19 S CB 0.185 63.464 63.200 0.131 0.000 0.865 19 S HN 0.511 nan 8.310 nan 0.000 0.488 20 Q N 1.739 121.637 119.800 0.163 0.000 2.274 20 Q HA 0.348 4.685 4.340 -0.005 0.000 0.260 20 Q C -0.029 175.897 176.000 -0.123 0.000 0.974 20 Q CA -0.300 55.557 55.803 0.088 0.000 0.876 20 Q CB 1.032 29.955 28.738 0.308 0.000 1.297 20 Q HN 0.254 nan 8.270 nan 0.000 0.446 21 N N 0.340 118.931 118.700 -0.183 0.000 2.727 21 N HA -0.212 4.525 4.740 -0.005 0.000 0.249 21 N C -0.518 174.805 175.510 -0.311 0.000 1.048 21 N CA 1.412 54.297 53.050 -0.275 0.000 0.714 21 N CB -0.832 37.406 38.487 -0.414 0.000 0.959 21 N HN 1.016 nan 8.380 nan 0.000 0.544 22 G N -1.948 106.595 108.800 -0.429 0.000 2.362 22 G HA2 0.197 4.154 3.960 -0.005 0.000 0.656 22 G HA3 0.197 4.154 3.960 -0.005 0.000 0.656 22 G C -0.830 173.756 174.900 -0.524 0.000 1.376 22 G CA -0.564 44.168 45.100 -0.613 0.000 0.971 22 G HN 0.250 nan 8.290 nan 0.000 0.636 23 F N -0.088 119.782 119.950 -0.134 0.000 2.470 23 F HA 0.666 5.190 4.527 -0.005 0.000 0.329 23 F C 0.932 176.740 175.800 0.013 0.000 1.072 23 F CA -0.793 57.195 58.000 -0.020 0.000 0.989 23 F CB 2.686 41.668 39.000 -0.030 0.000 1.193 23 F HN 0.341 nan 8.300 nan 0.000 0.481 24 T N 0.259 115.000 114.554 0.311 0.000 2.853 24 T HA 0.197 4.544 4.350 -0.005 0.000 0.317 24 T C 0.714 175.534 174.700 0.200 0.000 1.059 24 T CA -0.439 61.816 62.100 0.259 0.000 0.954 24 T CB 0.591 69.644 68.868 0.309 0.000 0.994 24 T HN 0.802 nan 8.240 nan 0.000 0.479 25 T N -0.246 114.411 114.554 0.171 0.000 3.010 25 T HA 0.470 4.816 4.350 -0.005 0.000 0.257 25 T C 1.492 176.283 174.700 0.152 0.000 1.020 25 T CA 0.255 62.439 62.100 0.140 0.000 0.938 25 T CB -0.000 68.928 68.868 0.100 0.000 1.049 25 T HN 0.800 nan 8.240 nan 0.000 0.522 26 G N 1.461 110.357 108.800 0.160 0.000 2.611 26 G HA2 -0.137 3.819 3.960 -0.005 0.000 0.301 26 G HA3 -0.137 3.819 3.960 -0.005 0.000 0.301 26 G C 0.748 175.711 174.900 0.106 0.000 1.233 26 G CA 0.012 45.197 45.100 0.141 0.000 0.993 26 G HN 1.232 nan 8.290 nan 0.000 0.553 27 G N -0.071 108.791 108.800 0.104 0.000 3.702 27 G HA2 0.616 4.572 3.960 -0.005 0.000 0.288 27 G HA3 0.616 4.572 3.960 -0.005 0.000 0.288 27 G C 1.357 176.305 174.900 0.080 0.000 1.193 27 G CA 1.518 46.672 45.100 0.089 0.000 0.952 27 G HN 1.689 nan 8.290 nan 0.000 0.544 28 A N 0.543 123.411 122.820 0.081 0.000 2.024 28 A HA 0.188 4.505 4.320 -0.005 0.000 0.220 28 A C 2.373 179.985 177.584 0.048 0.000 1.164 28 A CA 1.848 53.925 52.037 0.066 0.000 0.643 28 A CB -0.090 18.950 19.000 0.067 0.000 0.806 28 A HN 0.795 nan 8.150 nan 0.000 0.451 29 A N -0.817 122.031 122.820 0.047 0.000 2.337 29 A HA 0.620 4.937 4.320 -0.005 0.000 0.227 29 A C 1.091 178.694 177.584 0.031 0.000 1.259 29 A CA 0.486 52.543 52.037 0.035 0.000 0.870 29 A CB -0.946 18.074 19.000 0.034 0.000 0.927 29 A HN 0.950 nan 8.150 nan 0.000 0.497 30 A N 0.968 123.810 122.820 0.037 0.000 2.498 30 A HA 0.458 4.775 4.320 -0.005 0.000 0.239 30 A C 1.027 178.615 177.584 0.008 0.000 1.068 30 A CA 0.561 52.617 52.037 0.031 0.000 0.766 30 A CB -0.324 18.702 19.000 0.044 0.000 1.003 30 A HN 0.787 nan 8.150 nan 0.000 0.497 31 T N 0.033 114.585 114.554 -0.002 0.000 2.849 31 T HA 0.342 4.689 4.350 -0.005 0.000 0.284 31 T C 1.476 176.146 174.700 -0.050 0.000 1.004 31 T CA 0.031 62.120 62.100 -0.019 0.000 1.021 31 T CB 0.902 69.760 68.868 -0.016 0.000 1.013 31 T HN 1.318 nan 8.240 nan 0.000 0.527 32 S N 0.528 116.195 115.700 -0.054 0.000 2.387 32 S HA -0.196 4.271 4.470 -0.005 0.000 0.230 32 S C 1.264 175.779 174.600 -0.142 0.000 1.035 32 S CA 1.410 59.561 58.200 -0.081 0.000 1.014 32 S CB -0.804 62.360 63.200 -0.059 0.000 0.836 32 S HN 0.764 nan 8.310 nan 0.000 0.466 33 D N 1.972 122.296 120.400 -0.128 0.000 2.310 33 D HA 0.040 4.677 4.640 -0.005 0.000 0.212 33 D C 0.726 176.833 176.300 -0.322 0.000 0.965 33 D CA 0.697 54.594 54.000 -0.172 0.000 0.879 33 D CB -0.552 40.200 40.800 -0.081 0.000 0.921 33 D HN 0.654 nan 8.370 nan 0.000 0.510 34 N N -0.401 118.139 118.700 -0.266 0.000 2.275 34 N HA 0.227 4.964 4.740 -0.005 0.000 0.236 34 N C -0.449 174.878 175.510 -0.305 0.000 1.154 34 N CA -0.104 52.791 53.050 -0.259 0.000 0.866 34 N CB 1.079 39.590 38.487 0.039 0.000 1.093 34 N HN 0.013 nan 8.380 nan 0.000 0.515 35 I N 1.476 121.767 120.570 -0.465 0.000 2.355 35 I HA 0.296 4.463 4.170 -0.005 0.000 0.288 35 I C -1.009 174.889 176.117 -0.365 0.000 0.999 35 I CA -0.666 60.502 61.300 -0.221 0.000 1.163 35 I CB 0.554 38.487 38.000 -0.110 0.000 1.316 35 I HN -0.021 nan 8.210 nan 0.000 0.454 36 Y N 5.975 126.300 120.300 0.042 0.000 2.549 36 Y HA 0.636 5.183 4.550 -0.005 0.000 0.339 36 Y C -0.044 175.879 175.900 0.040 0.000 1.053 36 Y CA -1.042 57.084 58.100 0.044 0.000 1.105 36 Y CB 1.783 40.282 38.460 0.066 0.000 1.258 36 Y HN 0.276 nan 8.280 nan 0.000 0.478 37 I N 3.244 123.933 120.570 0.200 0.000 2.448 37 I HA 0.366 4.533 4.170 -0.005 0.000 0.281 37 I C -1.081 175.098 176.117 0.103 0.000 1.027 37 I CA -0.921 60.442 61.300 0.106 0.000 1.111 37 I CB 1.217 39.247 38.000 0.051 0.000 1.236 37 I HN 0.390 nan 8.210 nan 0.000 0.452 38 V N 2.279 122.241 119.914 0.080 0.000 2.547 38 V HA 0.635 4.752 4.120 -0.005 0.000 0.299 38 V C 0.635 176.710 176.094 -0.031 0.000 1.040 38 V CA -0.049 62.282 62.300 0.053 0.000 0.913 38 V CB 1.466 33.352 31.823 0.104 0.000 0.992 38 V HN 0.826 nan 8.190 nan 0.000 0.449 39 T N -0.258 114.279 114.554 -0.028 0.000 3.043 39 T HA 0.338 4.685 4.350 -0.005 0.000 0.272 39 T C 0.308 174.965 174.700 -0.071 0.000 0.990 39 T CA 0.380 62.440 62.100 -0.067 0.000 0.897 39 T CB -0.605 68.237 68.868 -0.044 0.000 1.111 39 T HN 1.045 nan 8.240 nan 0.000 0.529 40 N N -0.466 118.212 118.700 -0.036 0.000 2.934 40 N HA 0.426 5.163 4.740 -0.005 0.000 0.253 40 N C 0.222 175.761 175.510 0.047 0.000 1.466 40 N CA -0.984 52.056 53.050 -0.017 0.000 0.858 40 N CB 0.534 39.018 38.487 -0.005 0.000 1.459 40 N HN -0.114 nan 8.380 nan 0.000 0.532 41 I N 0.208 120.822 120.570 0.073 0.000 2.361 41 I HA -0.104 4.063 4.170 -0.005 0.000 0.251 41 I C 1.460 177.667 176.117 0.150 0.000 1.133 41 I CA 1.588 62.986 61.300 0.164 0.000 1.413 41 I CB -0.609 37.471 38.000 0.133 0.000 1.073 41 I HN 0.633 nan 8.210 nan 0.000 0.424 42 S N 0.381 116.129 115.700 0.081 0.000 2.356 42 S HA -0.196 4.271 4.470 -0.005 0.000 0.223 42 S C 1.831 176.465 174.600 0.057 0.000 1.032 42 S CA 1.636 59.867 58.200 0.052 0.000 1.005 42 S CB -0.398 62.820 63.200 0.030 0.000 0.867 42 S HN 0.578 nan 8.310 nan 0.000 0.449 43 E N 0.004 120.249 120.200 0.074 0.000 2.150 43 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 43 E C 1.736 178.401 176.600 0.109 0.000 0.985 43 E CA 0.723 57.167 56.400 0.073 0.000 0.814 43 E CB -0.182 29.564 29.700 0.076 0.000 0.752 43 E HN 0.430 nan 8.360 nan 0.000 0.466 44 F N 2.202 122.135 119.950 -0.029 0.000 2.084 44 F HA -0.195 4.329 4.527 -0.005 0.000 0.296 44 F C 2.640 178.398 175.800 -0.069 0.000 1.111 44 F CA 1.970 59.956 58.000 -0.025 0.000 1.224 44 F CB -0.915 38.124 39.000 0.064 0.000 0.991 44 F HN -0.019 nan 8.300 nan 0.000 0.471 45 T N -2.838 111.682 114.554 -0.057 0.000 2.788 45 T HA -0.193 4.153 4.350 -0.005 0.000 0.268 45 T C 2.333 176.924 174.700 -0.180 0.000 1.044 45 T CA 1.501 63.485 62.100 -0.193 0.000 1.139 45 T CB -1.063 67.750 68.868 -0.091 0.000 0.867 45 T HN 0.277 nan 8.240 nan 0.000 0.454 46 S N 1.490 117.119 115.700 -0.119 0.000 2.356 46 S HA 0.019 4.486 4.470 -0.005 0.000 0.223 46 S C 2.492 176.941 174.600 -0.252 0.000 1.032 46 S CA 1.283 59.410 58.200 -0.123 0.000 1.005 46 S CB -0.972 62.194 63.200 -0.056 0.000 0.867 46 S HN 0.742 nan 8.310 nan 0.000 0.449 47 A N 1.339 123.912 122.820 -0.413 0.000 1.902 47 A HA 0.055 4.372 4.320 -0.005 0.000 0.217 47 A C 2.144 179.402 177.584 -0.544 0.000 1.181 47 A CA 1.412 52.910 52.037 -0.899 0.000 0.623 47 A CB -0.806 17.636 19.000 -0.930 0.000 0.818 47 A HN 0.585 nan 8.150 nan 0.000 0.443 48 L N 0.812 121.792 121.223 -0.405 0.000 2.362 48 L HA -0.128 4.209 4.340 -0.005 0.000 0.219 48 L C 2.598 179.342 176.870 -0.211 0.000 1.134 48 L CA 1.159 55.802 54.840 -0.327 0.000 0.807 48 L CB -0.396 41.391 42.059 -0.454 0.000 0.927 48 L HN 0.589 nan 8.230 nan 0.000 0.447 49 S N -0.174 115.415 115.700 -0.185 0.000 2.595 49 S HA -0.032 4.435 4.470 -0.005 0.000 0.235 49 S C 1.919 176.481 174.600 -0.064 0.000 0.974 49 S CA 0.551 58.685 58.200 -0.109 0.000 0.942 49 S CB -0.175 62.975 63.200 -0.084 0.000 0.766 49 S HN 0.338 nan 8.310 nan 0.000 0.536 50 A N 1.167 123.951 122.820 -0.060 0.000 2.209 50 A HA 0.469 4.786 4.320 -0.005 0.000 0.212 50 A C 1.823 179.406 177.584 -0.001 0.000 1.158 50 A CA 0.848 52.890 52.037 0.009 0.000 0.742 50 A CB -1.499 17.547 19.000 0.076 0.000 0.790 50 A HN 1.355 nan 8.150 nan 0.000 0.472 51 G N -0.726 108.054 108.800 -0.033 0.000 2.591 51 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.298 51 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.298 51 G C 1.266 176.158 174.900 -0.013 0.000 1.195 51 G CA 1.069 46.152 45.100 -0.028 0.000 0.989 51 G HN 1.537 nan 8.290 nan 0.000 0.551 52 A N 0.602 123.421 122.820 -0.002 0.000 2.238 52 A HA 0.442 4.759 4.320 -0.005 0.000 0.208 52 A C 0.988 178.583 177.584 0.019 0.000 1.177 52 A CA 1.405 53.445 52.037 0.006 0.000 0.804 52 A CB -0.247 18.757 19.000 0.006 0.000 0.823 52 A HN 0.616 nan 8.150 nan 0.000 0.482 53 E N 0.490 120.706 120.200 0.026 0.000 2.373 53 E HA 0.403 4.750 4.350 -0.005 0.000 0.267 53 E C 0.307 176.938 176.600 0.052 0.000 1.032 53 E CA -0.191 56.233 56.400 0.039 0.000 0.889 53 E CB 0.761 30.489 29.700 0.047 0.000 0.984 53 E HN 0.407 nan 8.360 nan 0.000 0.425 54 A N 4.224 127.075 122.820 0.052 0.000 2.546 54 A HA 0.062 4.379 4.320 -0.005 0.000 0.243 54 A C 0.045 177.681 177.584 0.087 0.000 1.063 54 A CA 0.459 52.533 52.037 0.062 0.000 0.757 54 A CB -0.064 18.967 19.000 0.052 0.000 0.991 54 A HN 0.618 nan 8.150 nan 0.000 0.503 55 K N 2.061 122.526 120.400 0.108 0.000 2.527 55 K HA 0.718 5.034 4.320 -0.005 0.000 0.260 55 K C -1.776 174.922 176.600 0.163 0.000 0.937 55 K CA -0.723 55.665 56.287 0.168 0.000 0.826 55 K CB 1.583 34.216 32.500 0.222 0.000 1.359 55 K HN 0.429 nan 8.250 nan 0.000 0.434 56 I N 3.401 124.087 120.570 0.193 0.000 2.410 56 I HA 0.363 4.530 4.170 -0.005 0.000 0.286 56 I C -0.719 175.546 176.117 0.248 0.000 1.009 56 I CA -0.967 60.434 61.300 0.168 0.000 1.111 56 I CB 1.619 39.683 38.000 0.106 0.000 1.262 56 I HN 0.501 nan 8.210 nan 0.000 0.443 57 I N 6.460 127.167 120.570 0.228 0.000 2.359 57 I HA 0.265 4.432 4.170 -0.005 0.000 0.284 57 I C -0.326 175.898 176.117 0.178 0.000 1.018 57 I CA -0.489 60.967 61.300 0.260 0.000 1.173 57 I CB 1.172 39.349 38.000 0.294 0.000 1.326 57 I HN 0.502 nan 8.210 nan 0.000 0.462 58 Q N 6.073 125.957 119.800 0.139 0.000 2.294 58 Q HA 0.431 4.768 4.340 -0.005 0.000 0.257 58 Q C -0.643 175.366 176.000 0.015 0.000 0.955 58 Q CA -0.511 55.329 55.803 0.063 0.000 0.936 58 Q CB 1.916 30.681 28.738 0.046 0.000 1.188 58 Q HN 0.467 nan 8.270 nan 0.000 0.420 59 I N 3.126 123.666 120.570 -0.050 0.000 2.325 59 I HA 0.208 4.375 4.170 -0.005 0.000 0.291 59 I C 0.094 176.113 176.117 -0.163 0.000 1.019 59 I CA -0.125 61.075 61.300 -0.168 0.000 1.302 59 I CB 0.795 38.608 38.000 -0.312 0.000 1.401 59 I HN 0.525 nan 8.210 nan 0.000 0.485 60 K N 5.271 125.577 120.400 -0.157 0.000 2.307 60 K HA 0.563 4.879 4.320 -0.005 0.000 0.263 60 K C 0.413 176.913 176.600 -0.167 0.000 0.973 60 K CA -0.032 56.176 56.287 -0.132 0.000 0.846 60 K CB 1.280 33.729 32.500 -0.084 0.000 1.100 60 K HN 0.854 nan 8.250 nan 0.000 0.438 61 G N 2.187 110.887 108.800 -0.166 0.000 2.601 61 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.252 61 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.252 61 G C -0.641 174.116 174.900 -0.238 0.000 1.294 61 G CA -0.344 44.652 45.100 -0.172 0.000 0.912 61 G HN 0.574 nan 8.290 nan 0.000 0.574 62 T N 1.521 115.951 114.554 -0.207 0.000 2.806 62 T HA 0.537 4.884 4.350 -0.005 0.000 0.290 62 T C 0.413 174.972 174.700 -0.235 0.000 0.966 62 T CA -0.217 61.745 62.100 -0.230 0.000 1.060 62 T CB 0.887 69.661 68.868 -0.157 0.000 0.927 62 T HN 0.512 nan 8.240 nan 0.000 0.485 63 I N 3.732 124.107 120.570 -0.325 0.000 2.330 63 I HA 0.220 4.386 4.170 -0.005 0.000 0.286 63 I C 0.242 176.320 176.117 -0.065 0.000 1.025 63 I CA -0.912 60.241 61.300 -0.244 0.000 1.197 63 I CB 0.962 38.689 38.000 -0.455 0.000 1.358 63 I HN 0.597 nan 8.210 nan 0.000 0.467 64 D N 6.825 127.210 120.400 -0.026 0.000 2.393 64 D HA 0.228 4.865 4.640 -0.005 0.000 0.232 64 D C 1.251 177.585 176.300 0.057 0.000 1.192 64 D CA -0.185 53.824 54.000 0.014 0.000 0.882 64 D CB 0.758 41.545 40.800 -0.021 0.000 1.038 64 D HN 0.436 nan 8.370 nan 0.000 0.499 65 I N 2.214 122.856 120.570 0.120 0.000 2.530 65 I HA -0.263 3.904 4.170 -0.005 0.000 0.257 65 I C 2.121 178.311 176.117 0.121 0.000 1.179 65 I CA 1.006 62.398 61.300 0.154 0.000 1.440 65 I CB -0.166 37.942 38.000 0.180 0.000 1.087 65 I HN 0.383 nan 8.210 nan 0.000 0.440 66 S N 0.413 116.137 115.700 0.041 0.000 2.522 66 S HA 0.075 4.542 4.470 -0.005 0.000 0.227 66 S C 1.780 176.316 174.600 -0.107 0.000 0.986 66 S CA 0.452 58.568 58.200 -0.141 0.000 0.929 66 S CB -0.054 62.856 63.200 -0.483 0.000 0.769 66 S HN 0.589 nan 8.310 nan 0.000 0.529 67 G N 0.826 109.601 108.800 -0.043 0.000 2.179 67 G HA2 0.037 3.994 3.960 -0.005 0.000 0.257 67 G HA3 0.037 3.994 3.960 -0.005 0.000 0.257 67 G C 1.107 175.971 174.900 -0.060 0.000 1.010 67 G CA 0.453 45.532 45.100 -0.034 0.000 0.736 67 G HN 1.869 nan 8.290 nan 0.000 0.513 68 G N -2.679 106.069 108.800 -0.087 0.000 2.176 68 G HA2 -0.037 3.919 3.960 -0.005 0.000 0.253 68 G HA3 -0.037 3.919 3.960 -0.005 0.000 0.253 68 G C 0.224 175.057 174.900 -0.112 0.000 0.979 68 G CA 0.817 45.864 45.100 -0.087 0.000 0.641 68 G HN 1.708 nan 8.290 nan 0.000 0.530 69 T N 2.724 117.184 114.554 -0.157 0.000 2.842 69 T HA 0.543 4.890 4.350 -0.005 0.000 0.308 69 T C -2.301 172.215 174.700 -0.306 0.000 1.041 69 T CA -0.904 61.094 62.100 -0.169 0.000 0.964 69 T CB 2.310 71.107 68.868 -0.119 0.000 0.972 69 T HN 0.068 nan 8.240 nan 0.000 0.460 70 P HA 0.056 nan 4.420 nan 0.000 0.266 70 P C -0.661 176.454 177.300 -0.308 0.000 1.193 70 P CA -0.172 62.734 63.100 -0.324 0.000 0.770 70 P CB 0.226 31.839 31.700 -0.145 0.000 0.836 71 Y N 0.025 120.306 120.300 -0.033 0.000 2.402 71 Y HA 0.049 4.596 4.550 -0.005 0.000 0.333 71 Y C 2.211 178.109 175.900 -0.002 0.000 1.076 71 Y CA 0.054 58.132 58.100 -0.035 0.000 1.299 71 Y CB 0.136 38.558 38.460 -0.063 0.000 1.197 71 Y HN 0.425 nan 8.280 nan 0.000 0.517 72 T N -1.949 112.691 114.554 0.142 0.000 2.942 72 T HA -0.004 4.343 4.350 -0.005 0.000 0.265 72 T C -0.001 174.776 174.700 0.128 0.000 1.062 72 T CA 1.289 63.451 62.100 0.103 0.000 1.139 72 T CB -0.182 68.731 68.868 0.074 0.000 0.883 72 T HN 0.742 nan 8.240 nan 0.000 0.468 73 D N -1.415 119.078 120.400 0.154 0.000 2.768 73 D HA 0.258 4.895 4.640 -0.005 0.000 0.327 73 D C 0.353 176.783 176.300 0.218 0.000 1.302 73 D CA -1.018 53.095 54.000 0.188 0.000 0.897 73 D CB -0.140 40.765 40.800 0.175 0.000 1.420 73 D HN -0.098 nan 8.370 nan 0.000 0.494 74 F N 1.011 121.048 119.950 0.146 0.000 2.095 74 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 74 F C 2.308 178.202 175.800 0.157 0.000 1.104 74 F CA 2.744 60.861 58.000 0.196 0.000 1.232 74 F CB -0.515 38.594 39.000 0.182 0.000 0.987 74 F HN 0.485 nan 8.300 nan 0.000 0.475 75 A N -0.317 122.648 122.820 0.242 0.000 1.908 75 A HA -0.284 4.033 4.320 -0.005 0.000 0.218 75 A C 1.948 179.501 177.584 -0.053 0.000 1.181 75 A CA 2.192 54.290 52.037 0.101 0.000 0.627 75 A CB -1.284 17.807 19.000 0.151 0.000 0.818 75 A HN 0.530 nan 8.150 nan 0.000 0.445 76 D N -1.125 119.267 120.400 -0.014 0.000 2.097 76 D HA -0.198 4.439 4.640 -0.005 0.000 0.197 76 D C 2.128 178.324 176.300 -0.174 0.000 0.984 76 D CA 1.661 55.651 54.000 -0.017 0.000 0.826 76 D CB -0.261 40.592 40.800 0.090 0.000 0.973 76 D HN 0.591 nan 8.370 nan 0.000 0.460 77 Q N 0.033 119.618 119.800 -0.358 0.000 2.124 77 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 77 Q C 2.103 177.441 176.000 -1.104 0.000 0.977 77 Q CA 1.426 56.625 55.803 -1.006 0.000 0.850 77 Q CB -0.055 28.165 28.738 -0.864 0.000 0.901 77 Q HN 0.175 nan 8.270 nan 0.000 0.429 78 K N -0.581 119.306 120.400 -0.856 0.000 2.097 78 K HA -0.098 4.219 4.320 -0.005 0.000 0.205 78 K C 1.802 178.113 176.600 -0.483 0.000 1.050 78 K CA 1.156 56.962 56.287 -0.801 0.000 0.938 78 K CB -0.172 32.081 32.500 -0.412 0.000 0.718 78 K HN 0.254 nan 8.250 nan 0.000 0.442 79 A N 0.928 123.557 122.820 -0.318 0.000 2.016 79 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 79 A C 1.821 179.297 177.584 -0.180 0.000 1.162 79 A CA 0.874 52.799 52.037 -0.187 0.000 0.662 79 A CB -0.096 18.845 19.000 -0.098 0.000 0.812 79 A HN 0.296 nan 8.150 nan 0.000 0.450 80 R N -0.918 119.448 120.500 -0.223 0.000 2.316 80 R HA 0.050 4.387 4.340 -0.005 0.000 0.201 80 R C 1.918 178.128 176.300 -0.150 0.000 0.888 80 R CA 0.932 56.965 56.100 -0.111 0.000 1.041 80 R CB 0.071 30.414 30.300 0.072 0.000 1.115 80 R HN 0.563 nan 8.270 nan 0.000 0.559 81 S N 0.275 115.725 115.700 -0.415 0.000 2.548 81 S HA 0.086 4.553 4.470 -0.005 0.000 0.215 81 S C 0.561 174.951 174.600 -0.349 0.000 0.976 81 S CA -0.119 57.842 58.200 -0.399 0.000 0.908 81 S CB 0.372 63.096 63.200 -0.792 0.000 0.781 81 S HN -0.005 nan 8.310 nan 0.000 0.519 82 Q N 2.298 121.883 119.800 -0.358 0.000 2.503 82 Q HA 0.372 4.709 4.340 -0.005 0.000 0.227 82 Q C -0.813 175.095 176.000 -0.152 0.000 1.109 82 Q CA -0.210 55.447 55.803 -0.243 0.000 0.922 82 Q CB 0.665 29.257 28.738 -0.244 0.000 1.249 82 Q HN 0.413 nan 8.270 nan 0.000 0.530 83 I N 2.064 122.564 120.570 -0.117 0.000 2.322 83 I HA 0.154 4.321 4.170 -0.005 0.000 0.292 83 I C 0.573 176.609 176.117 -0.135 0.000 1.060 83 I CA -0.329 60.901 61.300 -0.116 0.000 1.309 83 I CB -0.160 37.807 38.000 -0.055 0.000 1.415 83 I HN 0.248 nan 8.210 nan 0.000 0.492 84 N N 6.738 125.351 118.700 -0.144 0.000 2.488 84 N HA 0.304 5.041 4.740 -0.005 0.000 0.274 84 N C -0.564 174.848 175.510 -0.163 0.000 1.111 84 N CA -0.577 52.397 53.050 -0.126 0.000 0.974 84 N CB 1.542 39.969 38.487 -0.100 0.000 1.089 84 N HN 0.342 nan 8.380 nan 0.000 0.465 85 I N 4.274 124.772 120.570 -0.121 0.000 2.330 85 I HA 0.305 4.472 4.170 -0.005 0.000 0.289 85 I C -1.821 174.251 176.117 -0.075 0.000 1.001 85 I CA -2.393 58.839 61.300 -0.113 0.000 1.193 85 I CB 0.652 38.615 38.000 -0.062 0.000 1.345 85 I HN 0.306 nan 8.210 nan 0.000 0.461 86 P HA 0.248 nan 4.420 nan 0.000 0.279 86 P C -0.354 176.930 177.300 -0.026 0.000 1.282 86 P CA -0.435 62.635 63.100 -0.051 0.000 0.788 86 P CB 1.000 32.665 31.700 -0.058 0.000 1.139 87 A N 0.714 123.523 122.820 -0.019 0.000 2.466 87 A HA 0.092 4.409 4.320 -0.005 0.000 0.238 87 A C 0.628 178.218 177.584 0.011 0.000 1.074 87 A CA -0.021 52.011 52.037 -0.009 0.000 0.774 87 A CB -1.123 17.869 19.000 -0.014 0.000 1.015 87 A HN 0.742 nan 8.150 nan 0.000 0.498 88 N N -0.093 118.622 118.700 0.025 0.000 2.696 88 N HA -0.129 4.608 4.740 -0.005 0.000 0.256 88 N C -0.608 174.936 175.510 0.058 0.000 1.031 88 N CA 1.558 54.636 53.050 0.046 0.000 0.730 88 N CB -1.556 36.955 38.487 0.040 0.000 0.894 88 N HN 0.708 nan 8.380 nan 0.000 0.544 89 T N 0.319 114.911 114.554 0.063 0.000 2.861 89 T HA 0.474 4.821 4.350 -0.005 0.000 0.287 89 T C 0.137 174.894 174.700 0.094 0.000 1.003 89 T CA -0.329 61.815 62.100 0.073 0.000 0.977 89 T CB 2.314 71.209 68.868 0.046 0.000 0.996 89 T HN 0.022 nan 8.240 nan 0.000 0.448 90 T N 2.586 117.205 114.554 0.108 0.000 2.833 90 T HA 0.467 4.814 4.350 -0.005 0.000 0.297 90 T C -0.346 174.424 174.700 0.118 0.000 1.015 90 T CA -0.434 61.730 62.100 0.108 0.000 0.963 90 T CB 0.821 69.755 68.868 0.109 0.000 0.955 90 T HN 0.346 nan 8.240 nan 0.000 0.449 91 V N 5.675 125.656 119.914 0.112 0.000 2.333 91 V HA 0.537 4.654 4.120 -0.005 0.000 0.274 91 V C -0.115 176.032 176.094 0.088 0.000 1.028 91 V CA -0.700 61.691 62.300 0.153 0.000 0.851 91 V CB 1.009 32.955 31.823 0.205 0.000 1.000 91 V HN 0.791 nan 8.190 nan 0.000 0.456 92 I N 3.753 124.367 120.570 0.073 0.000 2.466 92 I HA 0.761 4.928 4.170 -0.005 0.000 0.289 92 I C 0.630 176.748 176.117 0.001 0.000 1.026 92 I CA -0.359 60.953 61.300 0.020 0.000 1.078 92 I CB 1.646 39.651 38.000 0.010 0.000 1.249 92 I HN 0.682 nan 8.210 nan 0.000 0.429 93 G N 7.500 116.285 108.800 -0.024 0.000 2.432 93 G HA2 0.475 4.432 3.960 -0.005 0.000 0.257 93 G HA3 0.475 4.432 3.960 -0.005 0.000 0.257 93 G C -0.692 174.171 174.900 -0.061 0.000 1.238 93 G CA -0.568 44.498 45.100 -0.057 0.000 0.838 93 G HN 0.566 nan 8.290 nan 0.000 0.547 94 L N 1.884 123.064 121.223 -0.071 0.000 2.325 94 L HA 0.577 4.914 4.340 -0.005 0.000 0.279 94 L C 1.314 178.142 176.870 -0.070 0.000 1.054 94 L CA 0.249 55.052 54.840 -0.062 0.000 0.804 94 L CB 1.070 43.096 42.059 -0.055 0.000 1.200 94 L HN 1.008 nan 8.230 nan 0.000 0.436 95 G N 2.002 110.764 108.800 -0.064 0.000 2.564 95 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.273 95 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.273 95 G C 0.590 175.449 174.900 -0.068 0.000 1.242 95 G CA 0.326 45.388 45.100 -0.064 0.000 0.951 95 G HN 0.830 nan 8.290 nan 0.000 0.564 96 T N -2.745 111.770 114.554 -0.065 0.000 3.069 96 T HA 0.339 4.686 4.350 -0.005 0.000 0.252 96 T C 0.978 175.636 174.700 -0.070 0.000 1.053 96 T CA 1.299 63.363 62.100 -0.060 0.000 0.964 96 T CB 0.239 69.076 68.868 -0.053 0.000 1.005 96 T HN 0.984 nan 8.240 nan 0.000 0.532 97 D N 0.967 121.313 120.400 -0.089 0.000 2.571 97 D HA 0.336 4.973 4.640 -0.005 0.000 0.239 97 D C 0.321 176.533 176.300 -0.146 0.000 1.267 97 D CA -0.587 53.341 54.000 -0.120 0.000 0.823 97 D CB -0.093 40.634 40.800 -0.122 0.000 1.056 97 D HN 0.422 nan 8.370 nan 0.000 0.494 98 A N 0.897 123.637 122.820 -0.133 0.000 2.491 98 A HA 0.412 4.728 4.320 -0.005 0.000 0.261 98 A C 0.208 177.674 177.584 -0.198 0.000 1.101 98 A CA 0.030 51.952 52.037 -0.192 0.000 0.772 98 A CB 0.262 19.167 19.000 -0.158 0.000 1.043 98 A HN 0.282 nan 8.150 nan 0.000 0.501 99 K N 2.235 122.438 120.400 -0.329 0.000 2.546 99 K HA 0.632 4.949 4.320 -0.005 0.000 0.264 99 K C -1.990 174.354 176.600 -0.426 0.000 0.937 99 K CA -0.586 55.559 56.287 -0.236 0.000 0.833 99 K CB 1.250 33.636 32.500 -0.189 0.000 1.378 99 K HN 0.474 nan 8.250 nan 0.000 0.432 100 F N 3.990 123.946 119.950 0.009 0.000 2.520 100 F HA 0.546 5.070 4.527 -0.005 0.000 0.322 100 F C 0.063 175.892 175.800 0.048 0.000 1.103 100 F CA -0.711 57.280 58.000 -0.016 0.000 0.926 100 F CB 1.591 40.573 39.000 -0.029 0.000 1.154 100 F HN 0.383 nan 8.300 nan 0.000 0.453 101 I N -0.525 120.172 120.570 0.210 0.000 2.969 101 I HA 0.556 4.723 4.170 -0.005 0.000 0.307 101 I C -0.384 175.826 176.117 0.155 0.000 1.149 101 I CA -1.121 60.278 61.300 0.165 0.000 1.008 101 I CB 2.178 40.237 38.000 0.097 0.000 1.232 101 I HN 0.589 nan 8.210 nan 0.000 0.435 102 N N 1.771 120.563 118.700 0.154 0.000 2.741 102 N HA -0.138 4.599 4.740 -0.005 0.000 0.250 102 N C -0.170 175.459 175.510 0.198 0.000 1.115 102 N CA 1.264 54.425 53.050 0.185 0.000 0.724 102 N CB -1.299 37.270 38.487 0.137 0.000 1.090 102 N HN 1.220 nan 8.380 nan 0.000 0.558 103 G N -2.134 106.738 108.800 0.121 0.000 2.606 103 G HA2 0.663 4.619 3.960 -0.005 0.000 0.300 103 G HA3 0.663 4.619 3.960 -0.005 0.000 0.300 103 G C -1.535 173.365 174.900 -0.000 0.000 1.360 103 G CA -0.172 44.941 45.100 0.023 0.000 0.783 103 G HN 0.086 nan 8.290 nan 0.000 0.484 104 S N -0.581 115.083 115.700 -0.060 0.000 2.526 104 S HA 0.631 5.098 4.470 -0.005 0.000 0.293 104 S C -0.614 173.931 174.600 -0.092 0.000 1.092 104 S CA -0.571 57.601 58.200 -0.047 0.000 0.980 104 S CB 1.599 64.801 63.200 0.003 0.000 1.048 104 S HN 0.534 nan 8.310 nan 0.000 0.483 105 L N 3.373 124.524 121.223 -0.120 0.000 2.257 105 L HA 0.483 4.820 4.340 -0.005 0.000 0.290 105 L C -0.830 175.991 176.870 -0.083 0.000 1.044 105 L CA -0.589 54.164 54.840 -0.144 0.000 0.810 105 L CB 0.480 42.407 42.059 -0.221 0.000 1.193 105 L HN 0.445 nan 8.230 nan 0.000 0.425 106 I N 5.445 125.971 120.570 -0.073 0.000 2.330 106 I HA 0.338 4.505 4.170 -0.005 0.000 0.289 106 I C 0.151 176.241 176.117 -0.045 0.000 1.001 106 I CA -0.362 60.910 61.300 -0.047 0.000 1.193 106 I CB 1.735 39.710 38.000 -0.042 0.000 1.345 106 I HN 0.504 nan 8.210 nan 0.000 0.461 107 I N 5.277 125.831 120.570 -0.028 0.000 2.361 107 I HA 0.180 4.347 4.170 -0.005 0.000 0.282 107 I C -0.095 176.016 176.117 -0.011 0.000 1.075 107 I CA -0.253 61.036 61.300 -0.019 0.000 1.205 107 I CB 0.728 38.726 38.000 -0.003 0.000 1.406 107 I HN 0.418 nan 8.210 nan 0.000 0.481 108 D N 4.738 125.128 120.400 -0.017 0.000 2.329 108 D HA 0.220 4.857 4.640 -0.005 0.000 0.232 108 D C 1.071 177.370 176.300 -0.003 0.000 1.088 108 D CA -0.309 53.685 54.000 -0.010 0.000 0.835 108 D CB 2.100 42.890 40.800 -0.016 0.000 1.078 108 D HN 0.610 nan 8.370 nan 0.000 0.495 109 G N 2.577 111.385 108.800 0.013 0.000 2.848 109 G HA2 -0.136 3.820 3.960 -0.005 0.000 0.208 109 G HA3 -0.136 3.820 3.960 -0.005 0.000 0.208 109 G C 1.352 176.270 174.900 0.029 0.000 1.152 109 G CA 0.349 45.466 45.100 0.028 0.000 0.789 109 G HN 0.508 nan 8.290 nan 0.000 0.531 110 T N 1.624 116.187 114.554 0.016 0.000 2.699 110 T HA -0.173 4.174 4.350 -0.005 0.000 0.268 110 T C 1.946 176.655 174.700 0.015 0.000 1.036 110 T CA 1.706 63.815 62.100 0.014 0.000 1.147 110 T CB -0.201 68.670 68.868 0.005 0.000 0.862 110 T HN 0.635 nan 8.240 nan 0.000 0.446 111 D N 0.142 120.546 120.400 0.007 0.000 2.319 111 D HA 0.232 4.868 4.640 -0.005 0.000 0.230 111 D C 1.332 177.640 176.300 0.013 0.000 1.094 111 D CA 0.636 54.640 54.000 0.006 0.000 0.856 111 D CB -0.626 40.171 40.800 -0.006 0.000 0.915 111 D HN 0.485 nan 8.370 nan 0.000 0.517 112 G N -0.311 108.504 108.800 0.025 0.000 2.157 112 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.239 112 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.239 112 G C 0.427 175.331 174.900 0.008 0.000 0.982 112 G CA 0.103 45.226 45.100 0.039 0.000 0.650 112 G HN 0.428 nan 8.290 nan 0.000 0.527 113 T N 2.409 116.956 114.554 -0.011 0.000 2.891 113 T HA 0.389 4.736 4.350 -0.005 0.000 0.296 113 T C 0.482 175.117 174.700 -0.108 0.000 1.025 113 T CA 1.109 63.185 62.100 -0.040 0.000 1.149 113 T CB 0.300 69.150 68.868 -0.029 0.000 1.007 113 T HN 1.079 nan 8.240 nan 0.000 0.528 114 N N 2.614 121.229 118.700 -0.141 0.000 3.185 114 N HA 0.133 4.870 4.740 -0.005 0.000 0.238 114 N C -0.984 174.474 175.510 -0.087 0.000 1.451 114 N CA -0.843 52.041 53.050 -0.277 0.000 0.888 114 N CB 0.940 39.016 38.487 -0.685 0.000 1.413 114 N HN 0.764 nan 8.380 nan 0.000 0.511 115 N N -0.359 118.344 118.700 0.006 0.000 2.699 115 N HA -0.172 4.565 4.740 -0.005 0.000 0.257 115 N C -1.717 173.853 175.510 0.099 0.000 1.077 115 N CA 0.135 53.241 53.050 0.093 0.000 0.702 115 N CB -0.600 37.916 38.487 0.049 0.000 0.886 115 N HN 0.389 nan 8.380 nan 0.000 0.549 116 V N 3.431 123.420 119.914 0.124 0.000 2.656 116 V HA 0.609 4.726 4.120 -0.005 0.000 0.307 116 V C 0.384 176.572 176.094 0.157 0.000 1.051 116 V CA -0.569 61.798 62.300 0.111 0.000 0.893 116 V CB 2.014 33.877 31.823 0.066 0.000 0.999 116 V HN 0.215 nan 8.190 nan 0.000 0.426 117 I N 5.347 126.000 120.570 0.138 0.000 2.436 117 I HA 0.488 4.655 4.170 -0.005 0.000 0.289 117 I C -1.084 175.043 176.117 0.017 0.000 1.010 117 I CA -0.519 60.853 61.300 0.121 0.000 1.098 117 I CB 1.869 39.982 38.000 0.188 0.000 1.266 117 I HN 0.318 nan 8.210 nan 0.000 0.434 118 I N 6.607 127.136 120.570 -0.067 0.000 2.382 118 I HA 0.510 4.677 4.170 -0.005 0.000 0.286 118 I C -0.256 175.753 176.117 -0.181 0.000 1.002 118 I CA -0.446 60.810 61.300 -0.072 0.000 1.135 118 I CB 1.468 39.432 38.000 -0.059 0.000 1.288 118 I HN 0.642 nan 8.210 nan 0.000 0.448 119 R N 4.510 124.928 120.500 -0.136 0.000 2.626 119 R HA 0.310 4.647 4.340 -0.005 0.000 0.274 119 R C -0.098 176.148 176.300 -0.090 0.000 1.031 119 R CA -0.544 55.440 56.100 -0.193 0.000 0.898 119 R CB 1.151 31.276 30.300 -0.292 0.000 1.222 119 R HN 0.594 nan 8.270 nan 0.000 0.455 120 N N 0.940 119.598 118.700 -0.069 0.000 2.735 120 N HA -0.179 4.558 4.740 -0.005 0.000 0.248 120 N C -1.337 174.165 175.510 -0.013 0.000 1.083 120 N CA 1.337 54.364 53.050 -0.038 0.000 0.703 120 N CB -0.649 37.791 38.487 -0.078 0.000 1.005 120 N HN 0.343 nan 8.380 nan 0.000 0.550 121 V N -2.742 117.184 119.914 0.020 0.000 2.914 121 V HA 0.686 4.803 4.120 -0.005 0.000 0.314 121 V C -0.313 175.854 176.094 0.122 0.000 1.084 121 V CA -1.176 61.170 62.300 0.077 0.000 0.963 121 V CB 1.897 33.835 31.823 0.192 0.000 1.025 121 V HN 0.157 nan 8.190 nan 0.000 0.432 122 Y N 3.329 123.631 120.300 0.003 0.000 2.330 122 Y HA 0.793 5.340 4.550 -0.005 0.000 0.336 122 Y C -0.422 175.522 175.900 0.073 0.000 1.036 122 Y CA -0.870 57.231 58.100 0.003 0.000 1.125 122 Y CB 1.555 39.996 38.460 -0.032 0.000 1.194 122 Y HN 0.707 nan 8.280 nan 0.000 0.469 123 I N 6.671 127.269 120.570 0.048 0.000 2.411 123 I HA 0.206 4.373 4.170 -0.005 0.000 0.284 123 I C -0.765 175.371 176.117 0.032 0.000 1.012 123 I CA -0.728 60.658 61.300 0.143 0.000 1.119 123 I CB 1.772 39.788 38.000 0.027 0.000 1.261 123 I HN 0.585 nan 8.210 nan 0.000 0.448 124 Q N 5.413 125.371 119.800 0.263 0.000 2.288 124 Q HA 0.238 4.575 4.340 -0.005 0.000 0.258 124 Q C 0.049 176.138 176.000 0.148 0.000 0.957 124 Q CA -0.606 55.344 55.803 0.245 0.000 0.919 124 Q CB 1.109 30.055 28.738 0.348 0.000 1.185 124 Q HN 0.737 nan 8.270 nan 0.000 0.408 125 T N 3.239 117.843 114.554 0.082 0.000 2.933 125 T HA 0.190 4.536 4.350 -0.005 0.000 0.306 125 T C -2.147 172.704 174.700 0.252 0.000 1.045 125 T CA -1.185 60.979 62.100 0.107 0.000 1.143 125 T CB 0.361 69.240 68.868 0.018 0.000 1.003 125 T HN 0.478 nan 8.240 nan 0.000 0.540 126 P HA 0.346 nan 4.420 nan 0.000 0.276 126 P C -0.613 176.862 177.300 0.290 0.000 1.244 126 P CA -0.746 62.501 63.100 0.244 0.000 0.801 126 P CB 0.681 32.494 31.700 0.188 0.000 1.006 127 I N 2.207 122.872 120.570 0.158 0.000 2.330 127 I HA 0.146 4.312 4.170 -0.005 0.000 0.289 127 I C 0.570 176.738 176.117 0.086 0.000 1.001 127 I CA -0.461 60.841 61.300 0.004 0.000 1.193 127 I CB 0.616 38.458 38.000 -0.263 0.000 1.345 127 I HN 0.329 nan 8.210 nan 0.000 0.461 128 D N 6.219 126.684 120.400 0.109 0.000 2.346 128 D HA 0.022 4.659 4.640 -0.005 0.000 0.260 128 D C 1.252 177.592 176.300 0.066 0.000 1.252 128 D CA -0.094 54.027 54.000 0.201 0.000 0.895 128 D CB 1.347 42.228 40.800 0.134 0.000 1.097 128 D HN 0.409 nan 8.370 nan 0.000 0.489 129 V N 1.655 121.656 119.914 0.146 0.000 3.305 129 V HA 0.074 4.190 4.120 -0.005 0.000 0.269 129 V C 0.723 176.898 176.094 0.135 0.000 1.157 129 V CA 0.862 63.232 62.300 0.117 0.000 1.157 129 V CB -0.495 31.428 31.823 0.167 0.000 0.772 129 V HN 0.608 nan 8.190 nan 0.000 0.498 130 E N 0.841 121.146 120.200 0.175 0.000 3.284 130 E HA 0.364 4.711 4.350 -0.005 0.000 0.277 130 E C -2.875 173.844 176.600 0.199 0.000 1.218 130 E CA -1.856 54.669 56.400 0.209 0.000 0.925 130 E CB 1.356 31.239 29.700 0.306 0.000 1.409 130 E HN 0.374 nan 8.360 nan 0.000 0.388 131 P HA -0.035 nan 4.420 nan 0.000 0.267 131 P C -0.853 176.628 177.300 0.301 0.000 1.200 131 P CA 0.290 63.387 63.100 -0.004 0.000 0.772 131 P CB 0.335 31.812 31.700 -0.371 0.000 0.855 132 H N 1.068 120.244 119.070 0.176 0.000 2.472 132 H HA 0.341 4.892 4.556 -0.007 0.000 0.335 132 H C -1.126 174.307 175.328 0.176 0.000 1.136 132 H CA -0.651 55.494 56.048 0.162 0.000 1.264 132 H CB 0.401 30.123 29.762 -0.066 0.000 1.486 132 H HN 0.375 nan 8.280 nan 0.000 0.517 133 Y N 1.104 121.377 120.300 -0.045 0.000 2.323 133 Y HA 0.266 4.810 4.550 -0.009 0.000 0.331 133 Y C -0.518 175.234 175.900 -0.245 0.000 1.092 133 Y CA -0.592 57.247 58.100 -0.434 0.000 1.150 133 Y CB 1.306 39.218 38.460 -0.913 0.000 1.200 133 Y HN 0.689 nan 8.280 nan 0.000 0.472 134 E N 4.309 124.124 120.200 -0.643 0.000 2.235 134 E HA 0.294 4.641 4.350 -0.005 0.000 0.252 134 E C -0.742 175.594 176.600 -0.440 0.000 0.886 134 E CA -0.881 55.321 56.400 -0.330 0.000 0.767 134 E CB 0.969 30.529 29.700 -0.234 0.000 1.205 134 E HN 0.698 nan 8.360 nan 0.000 0.421 135 K N 1.509 121.866 120.400 -0.072 0.000 2.440 135 K HA 0.180 4.497 4.320 -0.005 0.000 0.275 135 K C 1.039 177.590 176.600 -0.082 0.000 1.082 135 K CA 0.805 57.119 56.287 0.045 0.000 1.135 135 K CB -0.764 31.788 32.500 0.088 0.000 0.864 135 K HN 0.921 nan 8.250 nan 0.000 0.479 136 G N 0.429 109.165 108.800 -0.106 0.000 2.159 136 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.227 136 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.227 136 G C 0.467 175.282 174.900 -0.142 0.000 0.986 136 G CA 0.651 45.695 45.100 -0.093 0.000 0.651 136 G HN 0.871 nan 8.290 nan 0.000 0.523 137 D N -0.558 119.685 120.400 -0.262 0.000 2.345 137 D HA 0.377 5.014 4.640 -0.005 0.000 0.290 137 D C 1.398 177.484 176.300 -0.356 0.000 1.107 137 D CA 1.637 55.487 54.000 -0.249 0.000 0.836 137 D CB 0.490 41.160 40.800 -0.217 0.000 1.406 137 D HN 1.543 nan 8.370 nan 0.000 0.532 138 G N 0.748 109.149 108.800 -0.664 0.000 2.584 138 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.229 138 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.229 138 G C -0.711 173.667 174.900 -0.870 0.000 1.320 138 G CA -0.221 44.407 45.100 -0.787 0.000 0.891 138 G HN 0.167 nan 8.290 nan 0.000 0.573 139 W N 0.963 122.088 121.300 -0.291 0.000 2.238 139 W HA 0.593 5.253 4.660 0.001 0.000 0.321 139 W C 0.370 176.682 176.519 -0.345 0.000 1.293 139 W CA -0.104 57.100 57.345 -0.236 0.000 1.204 139 W CB 0.723 30.137 29.460 -0.077 0.000 1.167 139 W HN 0.613 nan 8.180 nan 0.000 0.553 140 N N 1.607 120.146 118.700 -0.268 0.000 2.258 140 N HA 0.642 5.379 4.740 -0.005 0.000 0.299 140 N C -0.961 174.256 175.510 -0.488 0.000 1.047 140 N CA -0.720 52.070 53.050 -0.433 0.000 0.814 140 N CB 1.714 39.850 38.487 -0.584 0.000 1.413 140 N HN 0.418 nan 8.380 nan 0.000 0.478 141 A N 0.570 123.260 122.820 -0.217 0.000 2.293 141 A HA 0.423 4.740 4.320 -0.005 0.000 0.302 141 A C 0.838 178.386 177.584 -0.059 0.000 1.119 141 A CA -0.182 51.791 52.037 -0.106 0.000 0.823 141 A CB 0.832 19.819 19.000 -0.022 0.000 1.097 141 A HN 0.796 nan 8.150 nan 0.000 0.491 142 E N 0.542 120.615 120.200 -0.212 0.000 2.201 142 E HA 0.091 4.438 4.350 -0.005 0.000 0.193 142 E C -0.505 175.731 176.600 -0.607 0.000 0.957 142 E CA 0.354 56.433 56.400 -0.535 0.000 0.858 142 E CB 0.022 29.098 29.700 -1.039 0.000 0.816 142 E HN 0.718 nan 8.360 nan 0.000 0.475 143 W N 2.414 123.773 121.300 0.098 0.000 2.365 143 W HA 0.338 4.996 4.660 -0.003 0.000 0.316 143 W C -0.105 176.454 176.519 0.066 0.000 1.164 143 W CA -1.134 56.236 57.345 0.042 0.000 1.204 143 W CB 0.602 30.049 29.460 -0.022 0.000 1.213 143 W HN -0.038 nan 8.180 nan 0.000 0.539 144 D N 0.717 121.270 120.400 0.255 0.000 2.549 144 D HA 0.564 5.201 4.640 -0.005 0.000 0.270 144 D C 0.717 177.077 176.300 0.098 0.000 1.181 144 D CA -0.669 53.416 54.000 0.143 0.000 1.070 144 D CB 0.589 41.437 40.800 0.081 0.000 1.154 144 D HN 0.317 nan 8.370 nan 0.000 0.602 145 A N -0.684 122.143 122.820 0.012 0.000 1.903 145 A HA 0.212 4.529 4.320 -0.005 0.000 0.213 145 A C 0.956 178.516 177.584 -0.040 0.000 1.185 145 A CA 0.687 52.711 52.037 -0.022 0.000 0.628 145 A CB -0.333 18.613 19.000 -0.090 0.000 0.830 145 A HN 0.594 nan 8.150 nan 0.000 0.446 146 M N -0.465 119.111 119.600 -0.039 0.000 2.371 146 M HA 0.478 4.955 4.480 -0.005 0.000 0.287 146 M C -2.324 173.967 176.300 -0.014 0.000 1.149 146 M CA -0.626 54.649 55.300 -0.042 0.000 0.929 146 M CB 1.990 34.553 32.600 -0.062 0.000 1.683 146 M HN 0.190 nan 8.290 nan 0.000 0.470 147 N N 4.424 123.119 118.700 -0.008 0.000 2.296 147 N HA 0.609 5.346 4.740 -0.005 0.000 0.294 147 N C -2.064 173.446 175.510 -0.000 0.000 1.033 147 N CA -0.403 52.649 53.050 0.004 0.000 0.839 147 N CB 1.762 40.259 38.487 0.017 0.000 1.395 147 N HN 0.725 nan 8.380 nan 0.000 0.479 148 I N 2.145 122.719 120.570 0.007 0.000 2.382 148 I HA 0.347 4.513 4.170 -0.005 0.000 0.285 148 I C 0.139 176.262 176.117 0.010 0.000 1.007 148 I CA -0.393 60.916 61.300 0.015 0.000 1.142 148 I CB 1.617 39.636 38.000 0.032 0.000 1.289 148 I HN 0.416 nan 8.210 nan 0.000 0.453 149 T N 3.532 118.088 114.554 0.004 0.000 2.778 149 T HA 0.330 4.677 4.350 -0.005 0.000 0.293 149 T C -0.311 174.392 174.700 0.004 0.000 1.144 149 T CA -0.464 61.631 62.100 -0.008 0.000 1.010 149 T CB 1.036 69.884 68.868 -0.034 0.000 1.325 149 T HN 0.629 nan 8.240 nan 0.000 0.515 150 N N 0.877 119.574 118.700 -0.004 0.000 2.705 150 N HA -0.200 4.537 4.740 -0.005 0.000 0.255 150 N C 0.830 176.363 175.510 0.038 0.000 1.008 150 N CA 1.784 54.839 53.050 0.009 0.000 0.742 150 N CB -1.552 36.938 38.487 0.004 0.000 0.906 150 N HN 1.475 nan 8.380 nan 0.000 0.541 151 G N -2.176 106.656 108.800 0.052 0.000 2.148 151 G HA2 -0.200 3.756 3.960 -0.005 0.000 0.254 151 G HA3 -0.200 3.756 3.960 -0.005 0.000 0.254 151 G C 0.385 175.389 174.900 0.172 0.000 0.981 151 G CA 0.912 46.073 45.100 0.102 0.000 0.670 151 G HN 1.224 nan 8.290 nan 0.000 0.528 152 A N 0.257 123.144 122.820 0.111 0.000 2.498 152 A HA 0.607 4.924 4.320 -0.005 0.000 0.239 152 A C 0.402 178.093 177.584 0.178 0.000 1.068 152 A CA 1.152 53.242 52.037 0.089 0.000 0.766 152 A CB 0.046 19.071 19.000 0.041 0.000 1.003 152 A HN 2.066 nan 8.150 nan 0.000 0.497 153 H N -1.888 117.275 119.070 0.156 0.000 3.008 153 H HA 0.659 5.212 4.556 -0.005 0.000 0.354 153 H C -0.483 175.016 175.328 0.285 0.000 1.252 153 H CA -0.722 55.451 56.048 0.207 0.000 1.117 153 H CB 0.591 30.532 29.762 0.298 0.000 1.857 153 H HN 0.749 nan 8.280 nan 0.000 0.547 154 H N -0.394 118.907 119.070 0.385 0.000 2.935 154 H HA -0.078 4.474 4.556 -0.005 0.000 0.341 154 H C -1.258 174.190 175.328 0.200 0.000 1.161 154 H CA 0.772 56.992 56.048 0.288 0.000 1.135 154 H CB -1.374 28.530 29.762 0.237 0.000 1.605 154 H HN 0.493 nan 8.280 nan 0.000 0.409 155 V N 2.332 122.403 119.914 0.261 0.000 2.588 155 V HA 0.289 4.406 4.120 -0.005 0.000 0.304 155 V C -0.197 176.087 176.094 0.315 0.000 1.042 155 V CA -0.772 61.669 62.300 0.235 0.000 0.877 155 V CB 2.494 34.411 31.823 0.156 0.000 0.996 155 V HN 0.496 nan 8.190 nan 0.000 0.425 156 W N 6.974 128.326 121.300 0.086 0.000 2.475 156 W HA 0.739 5.396 4.660 -0.005 0.000 0.320 156 W C -1.169 175.364 176.519 0.023 0.000 1.022 156 W CA -1.563 55.817 57.345 0.059 0.000 1.240 156 W CB 1.199 30.704 29.460 0.075 0.000 1.328 156 W HN 0.417 nan 8.180 nan 0.000 0.439 157 I N 6.270 126.793 120.570 -0.078 0.000 2.330 157 I HA 0.204 4.371 4.170 -0.005 0.000 0.289 157 I C -0.666 175.159 176.117 -0.487 0.000 1.001 157 I CA -0.361 60.783 61.300 -0.260 0.000 1.193 157 I CB 1.351 39.282 38.000 -0.115 0.000 1.345 157 I HN 0.318 nan 8.210 nan 0.000 0.461 158 D N 4.694 124.697 120.400 -0.662 0.000 2.879 158 D HA 0.305 4.942 4.640 -0.005 0.000 0.236 158 D C -0.029 176.081 176.300 -0.318 0.000 1.171 158 D CA -0.156 53.470 54.000 -0.623 0.000 0.868 158 D CB 0.879 41.008 40.800 -1.118 0.000 1.598 158 D HN 0.482 nan 8.370 nan 0.000 0.497 159 H N 1.048 119.948 119.070 -0.282 0.000 2.692 159 H HA -0.126 4.427 4.556 -0.005 0.000 0.316 159 H C -0.885 174.332 175.328 -0.185 0.000 1.176 159 H CA 0.597 56.523 56.048 -0.204 0.000 1.142 159 H CB -1.254 28.410 29.762 -0.164 0.000 1.475 159 H HN 0.079 nan 8.280 nan 0.000 0.423 160 V N 0.921 120.744 119.914 -0.150 0.000 2.630 160 V HA 0.379 4.496 4.120 -0.005 0.000 0.305 160 V C 0.776 176.763 176.094 -0.179 0.000 1.046 160 V CA -0.343 61.877 62.300 -0.133 0.000 0.934 160 V CB 2.371 34.103 31.823 -0.152 0.000 1.003 160 V HN 0.305 nan 8.190 nan 0.000 0.451 161 T N 5.458 119.899 114.554 -0.188 0.000 2.824 161 T HA 0.678 5.025 4.350 -0.005 0.000 0.282 161 T C -0.577 173.834 174.700 -0.481 0.000 0.993 161 T CA -0.158 61.750 62.100 -0.320 0.000 0.967 161 T CB 0.961 69.649 68.868 -0.300 0.000 0.960 161 T HN 0.380 nan 8.240 nan 0.000 0.441 162 I N 2.410 122.710 120.570 -0.449 0.000 2.466 162 I HA 0.652 4.818 4.170 -0.005 0.000 0.289 162 I C -0.148 175.709 176.117 -0.433 0.000 1.026 162 I CA -0.553 60.490 61.300 -0.428 0.000 1.078 162 I CB 1.957 39.780 38.000 -0.295 0.000 1.249 162 I HN 0.554 nan 8.210 nan 0.000 0.429 163 S N 3.124 118.569 115.700 -0.426 0.000 2.547 163 S HA 0.291 4.758 4.470 -0.005 0.000 0.270 163 S C -0.214 174.329 174.600 -0.094 0.000 1.150 163 S CA -0.574 57.474 58.200 -0.254 0.000 0.850 163 S CB 1.724 64.793 63.200 -0.220 0.000 1.118 163 S HN 0.616 nan 8.310 nan 0.000 0.461 164 D N 1.976 122.348 120.400 -0.047 0.000 2.312 164 D HA 0.187 4.824 4.640 -0.005 0.000 0.211 164 D C 1.583 178.003 176.300 0.200 0.000 0.964 164 D CA 1.592 55.612 54.000 0.034 0.000 0.877 164 D CB -0.512 40.294 40.800 0.011 0.000 0.924 164 D HN 0.911 nan 8.370 nan 0.000 0.515 165 G N 1.824 110.735 108.800 0.186 0.000 2.651 165 G HA2 -0.453 3.504 3.960 -0.005 0.000 0.315 165 G HA3 -0.453 3.504 3.960 -0.005 0.000 0.315 165 G C 0.812 175.831 174.900 0.199 0.000 1.258 165 G CA 0.849 46.094 45.100 0.242 0.000 1.002 165 G HN 0.441 nan 8.290 nan 0.000 0.551 166 N N 0.383 119.204 118.700 0.201 0.000 2.521 166 N HA 0.284 5.020 4.740 -0.005 0.000 0.188 166 N C 0.461 176.117 175.510 0.244 0.000 1.146 166 N CA 1.282 54.438 53.050 0.175 0.000 0.893 166 N CB 0.083 38.655 38.487 0.142 0.000 0.975 166 N HN 0.570 nan 8.380 nan 0.000 0.451 167 F N 1.513 121.561 119.950 0.164 0.000 2.676 167 F HA 0.372 4.896 4.527 -0.006 0.000 0.371 167 F C -0.348 175.606 175.800 0.257 0.000 1.141 167 F CA -0.843 57.266 58.000 0.181 0.000 1.133 167 F CB 0.635 39.755 39.000 0.199 0.000 1.376 167 F HN -0.022 nan 8.300 nan 0.000 0.491 168 T N 0.103 114.606 114.554 -0.085 0.000 2.927 168 T HA 0.230 4.577 4.350 -0.005 0.000 0.281 168 T C 0.799 175.305 174.700 -0.323 0.000 0.998 168 T CA -0.697 61.410 62.100 0.013 0.000 1.019 168 T CB 1.336 70.235 68.868 0.052 0.000 1.061 168 T HN 0.325 nan 8.240 nan 0.000 0.518 169 D N 0.764 120.960 120.400 -0.340 0.000 2.265 169 D HA -0.110 4.527 4.640 -0.005 0.000 0.208 169 D C 1.767 177.664 176.300 -0.672 0.000 0.977 169 D CA 1.055 54.536 54.000 -0.865 0.000 0.871 169 D CB -0.171 40.235 40.800 -0.656 0.000 0.925 169 D HN 0.789 nan 8.370 nan 0.000 0.485 170 D N -0.326 119.803 120.400 -0.451 0.000 2.348 170 D HA -0.128 4.508 4.640 -0.005 0.000 0.216 170 D C 1.500 177.655 176.300 -0.241 0.000 0.970 170 D CA 0.304 54.136 54.000 -0.280 0.000 0.889 170 D CB -0.313 40.356 40.800 -0.219 0.000 0.912 170 D HN 0.283 nan 8.370 nan 0.000 0.524 171 M N -0.474 118.889 119.600 -0.394 0.000 2.495 171 M HA 0.078 4.555 4.480 -0.005 0.000 0.237 171 M C -0.322 175.883 176.300 -0.158 0.000 1.131 171 M CA -0.251 54.814 55.300 -0.392 0.000 1.032 171 M CB 0.132 32.259 32.600 -0.788 0.000 1.513 171 M HN -0.209 nan 8.290 nan 0.000 0.488 172 Y N 1.847 122.085 120.300 -0.103 0.000 2.578 172 Y HA 0.048 4.596 4.550 -0.004 0.000 0.339 172 Y C 1.475 177.428 175.900 0.089 0.000 1.231 172 Y CA -0.561 57.593 58.100 0.090 0.000 1.461 172 Y CB -0.054 38.460 38.460 0.091 0.000 1.323 172 Y HN 0.188 nan 8.280 nan 0.000 0.590 173 T N -1.413 113.323 114.554 0.303 0.000 2.880 173 T HA 0.645 4.992 4.350 -0.005 0.000 0.279 173 T C -0.226 174.539 174.700 0.108 0.000 0.990 173 T CA -0.885 61.307 62.100 0.154 0.000 0.938 173 T CB 1.239 70.163 68.868 0.094 0.000 1.206 173 T HN 0.453 nan 8.240 nan 0.000 0.573 174 T N 0.979 115.548 114.554 0.025 0.000 2.863 174 T HA 0.614 4.961 4.350 -0.005 0.000 0.285 174 T C -0.851 173.793 174.700 -0.093 0.000 1.009 174 T CA -0.790 61.324 62.100 0.023 0.000 0.989 174 T CB 1.435 70.337 68.868 0.056 0.000 1.004 174 T HN 0.729 nan 8.240 nan 0.000 0.455 175 K N 2.015 122.372 120.400 -0.071 0.000 2.541 175 K HA 0.327 4.644 4.320 -0.005 0.000 0.250 175 K C -0.920 175.825 176.600 0.241 0.000 0.950 175 K CA -0.544 55.665 56.287 -0.130 0.000 0.805 175 K CB 0.838 32.921 32.500 -0.696 0.000 1.166 175 K HN 0.585 nan 8.250 nan 0.000 0.430 176 D N 3.297 123.785 120.400 0.145 0.000 2.772 176 D HA -0.180 4.457 4.640 -0.005 0.000 0.233 176 D C 0.559 176.954 176.300 0.159 0.000 1.143 176 D CA 1.763 55.856 54.000 0.154 0.000 0.700 176 D CB -1.127 39.786 40.800 0.189 0.000 1.076 176 D HN 1.116 nan 8.370 nan 0.000 0.430 177 G N -0.218 108.663 108.800 0.134 0.000 2.148 177 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.254 177 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.254 177 G C 0.031 175.030 174.900 0.165 0.000 0.981 177 G CA 0.804 45.975 45.100 0.119 0.000 0.670 177 G HN 0.515 nan 8.290 nan 0.000 0.528 178 E N -0.133 120.229 120.200 0.269 0.000 2.317 178 E HA 0.469 4.815 4.350 -0.005 0.000 0.270 178 E C -0.276 176.541 176.600 0.361 0.000 0.885 178 E CA -0.716 55.873 56.400 0.314 0.000 0.760 178 E CB 1.308 31.230 29.700 0.369 0.000 1.227 178 E HN 0.085 nan 8.360 nan 0.000 0.434 179 T N 1.845 116.557 114.554 0.264 0.000 2.866 179 T HA -0.117 4.230 4.350 -0.005 0.000 0.293 179 T C -0.288 174.542 174.700 0.216 0.000 1.005 179 T CA 0.598 62.820 62.100 0.205 0.000 1.162 179 T CB -0.152 68.816 68.868 0.167 0.000 0.968 179 T HN 0.350 nan 8.240 nan 0.000 0.530 180 Y N 4.441 124.646 120.300 -0.158 0.000 2.570 180 Y HA 0.295 4.841 4.550 -0.007 0.000 0.336 180 Y C 0.241 175.794 175.900 -0.579 0.000 1.284 180 Y CA -1.019 56.816 58.100 -0.441 0.000 1.761 180 Y CB -0.050 38.130 38.460 -0.468 0.000 1.724 180 Y HN 0.360 nan 8.280 nan 0.000 0.455 181 V N 5.952 125.548 119.914 -0.530 0.000 2.458 181 V HA -0.126 3.991 4.120 -0.005 0.000 0.287 181 V C 0.506 176.203 176.094 -0.663 0.000 1.009 181 V CA 0.895 62.718 62.300 -0.796 0.000 1.091 181 V CB 0.947 32.600 31.823 -0.284 0.000 0.960 181 V HN 0.768 nan 8.190 nan 0.000 0.476 182 Q N 2.398 121.806 119.800 -0.653 0.000 2.189 182 Q HA 0.247 4.584 4.340 -0.005 0.000 0.223 182 Q C -0.186 175.792 176.000 -0.038 0.000 0.828 182 Q CA -0.005 55.613 55.803 -0.309 0.000 0.967 182 Q CB 0.728 29.277 28.738 -0.314 0.000 1.139 182 Q HN 0.866 nan 8.270 nan 0.000 0.497 183 H N -0.197 119.027 119.070 0.255 0.000 2.469 183 H HA 0.200 4.753 4.556 -0.005 0.000 0.342 183 H C -0.481 174.979 175.328 0.221 0.000 1.115 183 H CA -0.663 55.576 56.048 0.320 0.000 1.204 183 H CB 1.959 31.983 29.762 0.437 0.000 1.492 183 H HN 0.064 nan 8.280 nan 0.000 0.499 184 D N 1.458 122.079 120.400 0.367 0.000 2.540 184 D HA 0.310 4.947 4.640 -0.005 0.000 0.229 184 D C 0.728 177.221 176.300 0.322 0.000 1.258 184 D CA -0.300 53.840 54.000 0.234 0.000 1.158 184 D CB 0.409 41.292 40.800 0.139 0.000 1.178 184 D HN 0.552 nan 8.370 nan 0.000 0.541 185 G N -1.705 107.229 108.800 0.224 0.000 2.562 185 G HA2 0.469 4.426 3.960 -0.005 0.000 0.275 185 G HA3 0.469 4.426 3.960 -0.005 0.000 0.275 185 G C 0.128 175.067 174.900 0.064 0.000 1.196 185 G CA 0.170 45.400 45.100 0.216 0.000 0.908 185 G HN 0.538 nan 8.290 nan 0.000 0.524 186 A N -0.210 122.540 122.820 -0.118 0.000 1.884 186 A HA 0.500 4.817 4.320 -0.005 0.000 0.212 186 A C 0.583 178.087 177.584 -0.132 0.000 1.265 186 A CA 0.810 52.641 52.037 -0.344 0.000 0.626 186 A CB -0.344 18.361 19.000 -0.492 0.000 0.943 186 A HN 0.892 nan 8.150 nan 0.000 0.466 187 L N 0.987 122.173 121.223 -0.061 0.000 2.376 187 L HA 0.546 4.883 4.340 -0.005 0.000 0.275 187 L C -2.135 174.746 176.870 0.018 0.000 0.987 187 L CA -0.520 54.308 54.840 -0.020 0.000 0.828 187 L CB 1.935 43.986 42.059 -0.012 0.000 1.249 187 L HN 0.195 nan 8.230 nan 0.000 0.409 188 D N 6.217 126.630 120.400 0.021 0.000 2.362 188 D HA 0.527 5.163 4.640 -0.005 0.000 0.247 188 D C -0.715 175.603 176.300 0.030 0.000 1.050 188 D CA 0.000 54.019 54.000 0.032 0.000 0.839 188 D CB 2.564 43.381 40.800 0.028 0.000 1.283 188 D HN 0.450 nan 8.370 nan 0.000 0.477 189 I N 2.425 123.020 120.570 0.040 0.000 2.468 189 I HA 0.287 4.453 4.170 -0.005 0.000 0.284 189 I C -0.003 176.139 176.117 0.041 0.000 1.038 189 I CA -0.587 60.736 61.300 0.038 0.000 1.083 189 I CB 1.385 39.413 38.000 0.047 0.000 1.223 189 I HN 0.284 nan 8.210 nan 0.000 0.443 190 K N 4.007 124.422 120.400 0.025 0.000 2.373 190 K HA 0.636 4.953 4.320 -0.005 0.000 0.274 190 K C -0.700 175.908 176.600 0.014 0.000 1.024 190 K CA -1.183 55.127 56.287 0.038 0.000 0.867 190 K CB 1.054 33.565 32.500 0.019 0.000 1.524 190 K HN 0.316 nan 8.250 nan 0.000 0.406 191 R N 0.077 120.599 120.500 0.037 0.000 3.127 191 R HA -0.213 4.124 4.340 -0.005 0.000 0.247 191 R C 0.519 176.820 176.300 0.003 0.000 0.896 191 R CA 0.704 56.813 56.100 0.015 0.000 0.624 191 R CB -2.326 27.955 30.300 -0.032 0.000 1.154 191 R HN 1.190 nan 8.270 nan 0.000 0.474 192 G N -0.816 107.977 108.800 -0.012 0.000 2.162 192 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.260 192 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.260 192 G C 0.274 175.177 174.900 0.005 0.000 0.976 192 G CA 0.367 45.455 45.100 -0.019 0.000 0.655 192 G HN 0.521 nan 8.290 nan 0.000 0.533 193 S N 0.143 115.853 115.700 0.016 0.000 2.576 193 S HA 0.515 4.982 4.470 -0.005 0.000 0.272 193 S C 0.116 174.719 174.600 0.005 0.000 1.352 193 S CA 0.480 58.708 58.200 0.047 0.000 1.021 193 S CB 1.528 64.754 63.200 0.045 0.000 0.887 193 S HN 0.538 nan 8.310 nan 0.000 0.542 194 D N -1.310 119.116 120.400 0.042 0.000 2.639 194 D HA 0.279 4.916 4.640 -0.005 0.000 0.271 194 D C -1.619 174.666 176.300 -0.024 0.000 1.254 194 D CA -0.678 53.249 54.000 -0.121 0.000 0.810 194 D CB 0.406 41.038 40.800 -0.281 0.000 1.351 194 D HN 0.554 nan 8.370 nan 0.000 0.427 195 Y N -1.162 119.153 120.300 0.026 0.000 2.970 195 Y HA -0.155 4.392 4.550 -0.005 0.000 0.164 195 Y C -0.486 175.456 175.900 0.071 0.000 1.661 195 Y CA -0.031 58.074 58.100 0.008 0.000 0.895 195 Y CB -1.310 36.893 38.460 -0.430 0.000 1.437 195 Y HN 0.058 nan 8.280 nan 0.000 0.371 196 V N 1.071 121.142 119.914 0.261 0.000 2.680 196 V HA 0.681 4.798 4.120 -0.005 0.000 0.309 196 V C 0.185 176.454 176.094 0.291 0.000 1.052 196 V CA -0.738 61.708 62.300 0.243 0.000 0.908 196 V CB 2.522 34.446 31.823 0.168 0.000 1.001 196 V HN 0.370 nan 8.190 nan 0.000 0.431 197 T N 5.328 120.048 114.554 0.277 0.000 2.841 197 T HA 0.666 5.013 4.350 -0.005 0.000 0.285 197 T C -0.611 174.226 174.700 0.228 0.000 0.991 197 T CA -0.167 62.084 62.100 0.252 0.000 0.966 197 T CB 1.075 70.070 68.868 0.210 0.000 0.962 197 T HN 0.416 nan 8.240 nan 0.000 0.438 198 I N 3.617 124.222 120.570 0.057 0.000 2.410 198 I HA 0.475 4.642 4.170 -0.005 0.000 0.286 198 I C 0.114 176.036 176.117 -0.324 0.000 1.009 198 I CA -0.554 60.705 61.300 -0.068 0.000 1.111 198 I CB 1.466 39.450 38.000 -0.027 0.000 1.262 198 I HN 0.654 nan 8.210 nan 0.000 0.443 199 S N 3.991 119.453 115.700 -0.397 0.000 2.570 199 S HA 0.465 4.932 4.470 -0.005 0.000 0.286 199 S C 0.051 174.328 174.600 -0.538 0.000 1.099 199 S CA -0.848 56.928 58.200 -0.707 0.000 0.913 199 S CB 1.782 64.457 63.200 -0.875 0.000 1.085 199 S HN 0.682 nan 8.310 nan 0.000 0.480 200 N N 0.316 118.688 118.700 -0.547 0.000 2.701 200 N HA -0.149 4.588 4.740 -0.005 0.000 0.250 200 N C -0.523 174.634 175.510 -0.588 0.000 1.046 200 N CA 1.221 53.915 53.050 -0.593 0.000 0.733 200 N CB -1.540 36.385 38.487 -0.937 0.000 0.973 200 N HN 0.628 nan 8.380 nan 0.000 0.541 201 S N -0.167 115.248 115.700 -0.475 0.000 2.747 201 S HA 0.770 5.237 4.470 -0.005 0.000 0.300 201 S C -0.075 174.258 174.600 -0.445 0.000 1.121 201 S CA -0.778 57.178 58.200 -0.406 0.000 0.995 201 S CB 2.433 65.417 63.200 -0.361 0.000 1.113 201 S HN 0.296 nan 8.310 nan 0.000 0.547 202 L N 1.625 122.618 121.223 -0.384 0.000 2.438 202 L HA 0.646 4.983 4.340 -0.005 0.000 0.270 202 L C -1.773 174.873 176.870 -0.372 0.000 0.972 202 L CA -0.221 54.381 54.840 -0.398 0.000 0.831 202 L CB 1.026 42.923 42.059 -0.269 0.000 1.273 202 L HN 0.632 nan 8.230 nan 0.000 0.405 203 I N 4.061 124.393 120.570 -0.396 0.000 2.382 203 I HA 0.405 4.572 4.170 -0.005 0.000 0.286 203 I C -1.204 174.793 176.117 -0.200 0.000 1.002 203 I CA -0.426 60.717 61.300 -0.261 0.000 1.135 203 I CB 1.751 39.674 38.000 -0.129 0.000 1.288 203 I HN 0.611 nan 8.210 nan 0.000 0.448 204 D N 6.466 126.745 120.400 -0.202 0.000 2.696 204 D HA 0.316 4.953 4.640 -0.005 0.000 0.251 204 D C -1.092 175.083 176.300 -0.208 0.000 1.188 204 D CA 0.013 53.913 54.000 -0.167 0.000 0.876 204 D CB 1.104 41.825 40.800 -0.131 0.000 1.334 204 D HN 0.471 nan 8.370 nan 0.000 0.540 205 Q N 1.755 121.369 119.800 -0.309 0.000 2.397 205 Q HA -0.235 4.102 4.340 -0.005 0.000 0.352 205 Q C -1.370 174.104 176.000 -0.877 0.000 1.363 205 Q CA 0.714 56.097 55.803 -0.700 0.000 0.937 205 Q CB -1.317 27.240 28.738 -0.301 0.000 1.084 205 Q HN 0.734 nan 8.270 nan 0.000 0.314 206 H N -1.006 117.354 119.070 -1.182 0.000 3.060 206 H HA 0.239 4.792 4.556 -0.005 0.000 0.330 206 H C -0.389 174.820 175.328 -0.197 0.000 1.305 206 H CA -0.146 55.561 56.048 -0.569 0.000 1.209 206 H CB 1.478 31.067 29.762 -0.288 0.000 1.913 206 H HN 0.250 nan 8.280 nan 0.000 0.534 207 D N 1.233 121.343 120.400 -0.483 0.000 2.267 207 D HA 0.043 4.680 4.640 -0.005 0.000 0.258 207 D C -0.276 175.970 176.300 -0.091 0.000 1.207 207 D CA 0.471 54.401 54.000 -0.117 0.000 0.954 207 D CB 0.330 41.117 40.800 -0.022 0.000 0.975 207 D HN 0.256 nan 8.370 nan 0.000 0.371 208 K N 0.591 120.942 120.400 -0.082 0.000 2.237 208 K HA 0.225 4.541 4.320 -0.005 0.000 0.283 208 K C 0.661 177.425 176.600 0.273 0.000 1.080 208 K CA 0.133 56.470 56.287 0.084 0.000 0.965 208 K CB 0.597 33.155 32.500 0.097 0.000 1.098 208 K HN 0.146 nan 8.250 nan 0.000 0.434 209 T N 1.631 116.316 114.554 0.217 0.000 2.896 209 T HA 0.094 4.441 4.350 -0.005 0.000 0.238 209 T C 0.345 175.103 174.700 0.096 0.000 1.045 209 T CA 0.275 62.502 62.100 0.212 0.000 1.248 209 T CB 0.055 69.017 68.868 0.157 0.000 0.955 209 T HN 0.457 nan 8.240 nan 0.000 0.416 210 M N 2.037 121.683 119.600 0.077 0.000 2.046 210 M HA 0.511 4.987 4.480 -0.005 0.000 0.309 210 M C -1.983 174.361 176.300 0.072 0.000 0.935 210 M CA -0.802 54.542 55.300 0.074 0.000 0.915 210 M CB 0.977 33.635 32.600 0.095 0.000 1.474 210 M HN 0.141 nan 8.290 nan 0.000 0.415 211 L N 6.954 128.217 121.223 0.067 0.000 2.280 211 L HA 0.597 4.934 4.340 -0.005 0.000 0.287 211 L C -1.312 175.600 176.870 0.069 0.000 1.023 211 L CA -0.042 54.834 54.840 0.061 0.000 0.819 211 L CB 1.103 43.196 42.059 0.057 0.000 1.212 211 L HN 0.642 nan 8.230 nan 0.000 0.420 212 I N 5.663 126.275 120.570 0.070 0.000 2.354 212 I HA 0.576 4.743 4.170 -0.005 0.000 0.286 212 I C 0.363 176.527 176.117 0.078 0.000 1.007 212 I CA -0.630 60.713 61.300 0.071 0.000 1.167 212 I CB 1.205 39.247 38.000 0.070 0.000 1.320 212 I HN 0.794 nan 8.210 nan 0.000 0.458 213 G N 5.837 114.702 108.800 0.108 0.000 3.081 213 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.603 213 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.603 213 G C 0.394 175.379 174.900 0.141 0.000 1.106 213 G CA -0.128 45.061 45.100 0.149 0.000 1.001 213 G HN 0.956 nan 8.290 nan 0.000 0.445 214 H N 0.165 119.256 119.070 0.035 0.000 2.535 214 H HA 0.387 4.940 4.556 -0.006 0.000 0.273 214 H C 0.756 176.096 175.328 0.020 0.000 0.983 214 H CA 0.980 57.038 56.048 0.017 0.000 1.238 214 H CB 0.739 30.507 29.762 0.010 0.000 1.412 214 H HN 0.918 nan 8.280 nan 0.000 0.562 215 S N -0.050 115.330 115.700 -0.534 0.000 2.536 215 S HA 0.203 4.670 4.470 -0.005 0.000 0.271 215 S C 0.012 174.558 174.600 -0.090 0.000 1.134 215 S CA -0.711 57.245 58.200 -0.405 0.000 0.897 215 S CB 1.698 64.496 63.200 -0.670 0.000 1.094 215 S HN 0.163 nan 8.310 nan 0.000 0.473 216 D N 2.204 122.587 120.400 -0.028 0.000 2.219 216 D HA -0.054 4.583 4.640 -0.005 0.000 0.205 216 D C 1.514 177.893 176.300 0.133 0.000 0.970 216 D CA 1.401 55.447 54.000 0.076 0.000 0.851 216 D CB -0.034 40.767 40.800 0.002 0.000 0.943 216 D HN 0.582 nan 8.370 nan 0.000 0.488 217 S N -0.212 115.499 115.700 0.018 0.000 2.614 217 S HA 0.060 4.527 4.470 -0.005 0.000 0.230 217 S C 0.814 175.383 174.600 -0.051 0.000 0.952 217 S CA -0.476 57.725 58.200 0.001 0.000 0.949 217 S CB -0.091 63.097 63.200 -0.019 0.000 0.786 217 S HN -0.054 nan 8.310 nan 0.000 0.478 218 N N 0.844 119.483 118.700 -0.101 0.000 2.328 218 N HA 0.306 5.043 4.740 -0.005 0.000 0.247 218 N C 1.431 176.711 175.510 -0.383 0.000 1.165 218 N CA 0.260 53.209 53.050 -0.169 0.000 0.873 218 N CB -0.056 38.350 38.487 -0.135 0.000 1.125 218 N HN 0.375 nan 8.380 nan 0.000 0.513 219 G N -0.593 107.905 108.800 -0.503 0.000 2.432 219 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.219 219 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.219 219 G C 1.571 176.201 174.900 -0.450 0.000 1.135 219 G CA 1.128 45.680 45.100 -0.913 0.000 0.767 219 G HN 0.457 nan 8.290 nan 0.000 0.550 220 S N -0.227 115.333 115.700 -0.233 0.000 2.402 220 S HA -0.223 4.244 4.470 -0.005 0.000 0.233 220 S C 2.114 176.630 174.600 -0.140 0.000 1.030 220 S CA 1.825 59.941 58.200 -0.139 0.000 1.003 220 S CB -0.235 62.915 63.200 -0.083 0.000 0.813 220 S HN 0.589 nan 8.310 nan 0.000 0.477 221 Q N 0.119 119.816 119.800 -0.172 0.000 2.394 221 Q HA 0.034 4.371 4.340 -0.005 0.000 0.218 221 Q C 0.741 176.644 176.000 -0.162 0.000 0.907 221 Q CA 0.668 56.396 55.803 -0.125 0.000 0.919 221 Q CB 0.279 28.973 28.738 -0.074 0.000 1.051 221 Q HN 0.462 nan 8.270 nan 0.000 0.538 222 D N 0.637 120.861 120.400 -0.293 0.000 2.346 222 D HA 0.030 4.667 4.640 -0.005 0.000 0.206 222 D C -0.236 175.909 176.300 -0.258 0.000 1.001 222 D CA 0.334 54.164 54.000 -0.284 0.000 0.871 222 D CB 0.246 40.853 40.800 -0.323 0.000 0.943 222 D HN 0.117 nan 8.370 nan 0.000 0.518 223 K N 0.550 120.758 120.400 -0.321 0.000 2.491 223 K HA 0.205 4.522 4.320 -0.005 0.000 0.279 223 K C 1.138 177.699 176.600 -0.065 0.000 1.026 223 K CA 0.800 57.029 56.287 -0.096 0.000 1.070 223 K CB 0.386 32.846 32.500 -0.067 0.000 0.887 223 K HN 0.136 nan 8.250 nan 0.000 0.481 224 G N 2.039 110.808 108.800 -0.051 0.000 2.155 224 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.257 224 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.257 224 G C 0.102 174.927 174.900 -0.126 0.000 0.983 224 G CA 0.499 45.556 45.100 -0.070 0.000 0.676 224 G HN 0.480 nan 8.290 nan 0.000 0.528 225 K N -0.946 119.323 120.400 -0.218 0.000 2.209 225 K HA 0.743 5.059 4.320 -0.005 0.000 0.252 225 K C 1.356 177.686 176.600 -0.450 0.000 1.062 225 K CA -0.852 55.279 56.287 -0.260 0.000 1.003 225 K CB -0.243 32.171 32.500 -0.143 0.000 1.495 225 K HN 0.591 nan 8.250 nan 0.000 0.641 226 L N 1.606 122.648 121.223 -0.301 0.000 3.660 226 L HA -0.224 4.113 4.340 -0.005 0.000 0.440 226 L C -0.807 175.820 176.870 -0.405 0.000 1.262 226 L CA 0.331 55.017 54.840 -0.256 0.000 0.837 226 L CB -1.937 40.040 42.059 -0.138 0.000 1.689 226 L HN 0.501 nan 8.230 nan 0.000 0.890 227 H N -0.935 117.832 119.070 -0.505 0.000 2.668 227 H HA 0.596 5.149 4.556 -0.005 0.000 0.303 227 H C 0.003 175.099 175.328 -0.387 0.000 1.074 227 H CA -0.349 55.214 56.048 -0.809 0.000 1.406 227 H CB 0.947 29.634 29.762 -1.792 0.000 1.442 227 H HN 0.026 nan 8.280 nan 0.000 0.482 228 V N 3.720 123.641 119.914 0.012 0.000 2.686 228 V HA 0.314 4.431 4.120 -0.005 0.000 0.306 228 V C -0.041 176.344 176.094 0.485 0.000 1.065 228 V CA -0.842 61.615 62.300 0.261 0.000 0.894 228 V CB 2.232 34.153 31.823 0.165 0.000 1.004 228 V HN 0.782 nan 8.190 nan 0.000 0.424 229 T N 5.949 120.814 114.554 0.517 0.000 2.797 229 T HA 0.793 5.140 4.350 -0.005 0.000 0.279 229 T C -0.734 174.117 174.700 0.251 0.000 0.991 229 T CA -0.326 62.058 62.100 0.473 0.000 0.979 229 T CB 1.168 70.305 68.868 0.448 0.000 0.943 229 T HN 0.337 nan 8.240 nan 0.000 0.444 230 L N 4.913 126.243 121.223 0.179 0.000 2.406 230 L HA 0.729 5.066 4.340 -0.005 0.000 0.272 230 L C -0.831 175.978 176.870 -0.102 0.000 0.980 230 L CA -0.720 54.142 54.840 0.037 0.000 0.831 230 L CB 1.020 43.188 42.059 0.182 0.000 1.253 230 L HN 0.711 nan 8.230 nan 0.000 0.406 231 F N 0.853 120.603 119.950 -0.332 0.000 2.619 231 F HA 0.622 5.146 4.527 -0.005 0.000 0.308 231 F C 0.309 175.886 175.800 -0.372 0.000 1.097 231 F CA -1.228 56.403 58.000 -0.614 0.000 0.953 231 F CB 1.443 39.671 39.000 -1.286 0.000 1.287 231 F HN 0.370 nan 8.300 nan 0.000 0.446 232 N N 0.951 119.597 118.700 -0.091 0.000 2.725 232 N HA -0.227 4.510 4.740 -0.005 0.000 0.249 232 N C -1.112 174.243 175.510 -0.260 0.000 1.103 232 N CA 0.865 53.855 53.050 -0.100 0.000 0.707 232 N CB -1.350 37.161 38.487 0.040 0.000 1.043 232 N HN 0.758 nan 8.380 nan 0.000 0.553 233 N N -0.345 118.154 118.700 -0.334 0.000 2.485 233 N HA 0.570 5.307 4.740 -0.005 0.000 0.280 233 N C -0.149 175.000 175.510 -0.602 0.000 1.205 233 N CA -0.345 52.393 53.050 -0.520 0.000 0.959 233 N CB 1.770 39.860 38.487 -0.661 0.000 1.206 233 N HN -0.149 nan 8.380 nan 0.000 0.545 234 V N 1.609 121.075 119.914 -0.747 0.000 2.531 234 V HA 0.442 4.559 4.120 -0.005 0.000 0.301 234 V C -1.173 174.415 176.094 -0.844 0.000 1.034 234 V CA -0.616 61.314 62.300 -0.616 0.000 0.865 234 V CB 0.956 32.568 31.823 -0.353 0.000 0.995 234 V HN 0.458 nan 8.190 nan 0.000 0.424 235 F N 3.448 123.179 119.950 -0.365 0.000 2.359 235 F HA 0.487 5.011 4.527 -0.005 0.000 0.369 235 F C 0.218 175.951 175.800 -0.112 0.000 1.084 235 F CA -0.508 57.350 58.000 -0.236 0.000 1.096 235 F CB 1.170 40.018 39.000 -0.253 0.000 1.335 235 F HN 0.466 nan 8.300 nan 0.000 0.457 236 N N 2.756 121.452 118.700 -0.005 0.000 2.392 236 N HA 0.424 5.161 4.740 -0.005 0.000 0.283 236 N C -0.167 175.344 175.510 0.001 0.000 1.003 236 N CA -0.514 52.538 53.050 0.004 0.000 0.892 236 N CB 0.785 39.243 38.487 -0.048 0.000 1.193 236 N HN 0.392 nan 8.380 nan 0.000 0.487 237 R N 0.635 121.166 120.500 0.051 0.000 3.336 237 R HA -0.112 4.225 4.340 -0.005 0.000 0.260 237 R C -0.950 175.327 176.300 -0.038 0.000 1.032 237 R CA 0.709 56.839 56.100 0.049 0.000 0.693 237 R CB -2.849 27.455 30.300 0.006 0.000 1.134 237 R HN 0.408 nan 8.270 nan 0.000 0.433 238 V N -3.351 116.607 119.914 0.072 0.000 2.384 238 V HA 0.400 4.516 4.120 -0.005 0.000 0.287 238 V C 1.577 177.722 176.094 0.084 0.000 1.020 238 V CA -0.593 61.733 62.300 0.043 0.000 0.850 238 V CB 1.994 33.881 31.823 0.106 0.000 0.987 238 V HN 0.178 nan 8.190 nan 0.000 0.436 239 T N 3.851 118.441 114.554 0.060 0.000 2.674 239 T HA -0.052 4.295 4.350 -0.005 0.000 0.265 239 T C 0.533 175.094 174.700 -0.231 0.000 1.039 239 T CA 2.189 64.290 62.100 0.001 0.000 1.150 239 T CB -0.238 68.663 68.868 0.056 0.000 0.864 239 T HN 1.040 nan 8.240 nan 0.000 0.427 240 E N -0.977 119.062 120.200 -0.268 0.000 2.437 240 E HA 0.588 4.934 4.350 -0.005 0.000 0.280 240 E C -1.225 175.138 176.600 -0.395 0.000 1.044 240 E CA -1.284 54.751 56.400 -0.609 0.000 0.826 240 E CB 1.177 30.536 29.700 -0.569 0.000 1.358 240 E HN 0.074 nan 8.360 nan 0.000 0.459 241 R N -0.279 119.910 120.500 -0.518 0.000 3.201 241 R HA -0.210 4.127 4.340 -0.005 0.000 0.254 241 R C 0.676 176.927 176.300 -0.081 0.000 0.978 241 R CA 0.490 56.532 56.100 -0.098 0.000 0.661 241 R CB -2.301 28.004 30.300 0.008 0.000 1.170 241 R HN 0.717 nan 8.270 nan 0.000 0.430 242 A N 0.751 123.471 122.820 -0.167 0.000 1.902 242 A HA -0.048 4.269 4.320 -0.005 0.000 0.217 242 A C -1.458 176.029 177.584 -0.161 0.000 1.181 242 A CA 1.519 53.373 52.037 -0.305 0.000 0.623 242 A CB -0.053 18.655 19.000 -0.488 0.000 0.818 242 A HN 0.421 nan 8.150 nan 0.000 0.443 243 P HA 0.325 nan 4.420 nan 0.000 0.237 243 P C -1.316 176.127 177.300 0.238 0.000 1.716 243 P CA -0.312 62.890 63.100 0.170 0.000 1.473 243 P CB 1.101 32.983 31.700 0.304 0.000 1.217 244 R N 2.698 123.302 120.500 0.173 0.000 2.229 244 R HA 0.709 5.046 4.340 -0.005 0.000 0.332 244 R C -1.327 175.023 176.300 0.083 0.000 0.989 244 R CA -0.832 55.364 56.100 0.159 0.000 0.842 244 R CB 1.042 31.394 30.300 0.087 0.000 1.119 244 R HN 0.269 nan 8.270 nan 0.000 0.456 245 V N 5.274 125.236 119.914 0.080 0.000 2.680 245 V HA 0.589 4.706 4.120 -0.005 0.000 0.309 245 V C -0.964 175.129 176.094 -0.001 0.000 1.052 245 V CA -0.803 61.526 62.300 0.050 0.000 0.908 245 V CB 1.914 33.780 31.823 0.073 0.000 1.001 245 V HN 0.853 nan 8.190 nan 0.000 0.431 246 R N 4.684 125.182 120.500 -0.003 0.000 2.534 246 R HA 0.498 4.835 4.340 -0.005 0.000 0.301 246 R C -0.222 176.093 176.300 0.025 0.000 0.961 246 R CA -0.421 55.635 56.100 -0.072 0.000 0.871 246 R CB 1.458 31.761 30.300 0.006 0.000 1.170 246 R HN 0.912 nan 8.270 nan 0.000 0.446 247 Y N -0.559 119.711 120.300 -0.051 0.000 3.301 247 Y HA -0.372 4.175 4.550 -0.006 0.000 0.459 247 Y C 1.283 177.101 175.900 -0.137 0.000 1.135 247 Y CA 1.615 59.664 58.100 -0.085 0.000 2.611 247 Y CB -1.491 36.919 38.460 -0.084 0.000 0.841 247 Y HN 0.829 nan 8.280 nan 0.000 0.522 248 G N 0.147 108.949 108.800 0.004 0.000 2.667 248 G HA2 0.419 4.376 3.960 -0.005 0.000 0.250 248 G HA3 0.419 4.376 3.960 -0.005 0.000 0.250 248 G C -0.333 174.487 174.900 -0.134 0.000 1.212 248 G CA 0.322 45.346 45.100 -0.127 0.000 0.874 248 G HN 0.194 nan 8.290 nan 0.000 0.561 249 S N 0.413 115.978 115.700 -0.226 0.000 2.669 249 S HA 0.395 4.862 4.470 -0.005 0.000 0.315 249 S C -0.343 174.328 174.600 0.118 0.000 1.106 249 S CA -0.499 57.682 58.200 -0.032 0.000 1.107 249 S CB 0.876 64.013 63.200 -0.105 0.000 0.990 249 S HN 0.374 nan 8.310 nan 0.000 0.471 250 I N 3.204 123.912 120.570 0.230 0.000 2.359 250 I HA 0.312 4.479 4.170 -0.005 0.000 0.294 250 I C 0.409 176.700 176.117 0.290 0.000 0.987 250 I CA -0.407 61.044 61.300 0.251 0.000 1.225 250 I CB 0.841 38.950 38.000 0.182 0.000 1.366 250 I HN 0.731 nan 8.210 nan 0.000 0.466 251 H N 4.333 123.558 119.070 0.258 0.000 2.762 251 H HA 0.369 4.922 4.556 -0.005 0.000 0.310 251 H C -0.913 174.583 175.328 0.280 0.000 1.004 251 H CA -0.194 55.969 56.048 0.191 0.000 1.267 251 H CB 1.189 31.130 29.762 0.298 0.000 1.437 251 H HN 0.596 nan 8.280 nan 0.000 0.498 252 S N 6.559 122.403 115.700 0.241 0.000 2.566 252 S HA 0.411 4.878 4.470 -0.005 0.000 0.324 252 S C -1.072 173.706 174.600 0.298 0.000 1.081 252 S CA -0.728 57.632 58.200 0.266 0.000 1.105 252 S CB -0.219 63.252 63.200 0.453 0.000 0.981 252 S HN 0.555 nan 8.310 nan 0.000 0.464 253 F N 2.658 122.636 119.950 0.047 0.000 2.588 253 F HA 0.642 5.166 4.527 -0.005 0.000 0.310 253 F C 0.091 175.976 175.800 0.142 0.000 1.082 253 F CA -1.035 57.009 58.000 0.074 0.000 0.929 253 F CB 0.721 39.688 39.000 -0.054 0.000 1.254 253 F HN 0.449 nan 8.300 nan 0.000 0.455 254 N N 1.860 120.726 118.700 0.277 0.000 2.725 254 N HA -0.232 4.505 4.740 -0.005 0.000 0.251 254 N C -1.329 174.197 175.510 0.026 0.000 1.031 254 N CA 0.678 53.819 53.050 0.152 0.000 0.720 254 N CB -1.097 37.501 38.487 0.186 0.000 0.930 254 N HN 0.725 nan 8.380 nan 0.000 0.543 255 N N -0.556 118.176 118.700 0.052 0.000 2.443 255 N HA 0.504 5.241 4.740 -0.005 0.000 0.293 255 N C -0.252 175.173 175.510 -0.141 0.000 1.159 255 N CA -0.401 52.599 53.050 -0.082 0.000 0.904 255 N CB 1.976 40.438 38.487 -0.042 0.000 1.214 255 N HN -0.148 nan 8.380 nan 0.000 0.513 256 V N 2.296 122.036 119.914 -0.290 0.000 2.384 256 V HA 0.457 4.574 4.120 -0.005 0.000 0.287 256 V C -0.975 174.936 176.094 -0.305 0.000 1.020 256 V CA -0.537 61.644 62.300 -0.198 0.000 0.850 256 V CB 0.362 32.103 31.823 -0.137 0.000 0.987 256 V HN 0.433 nan 8.190 nan 0.000 0.436 257 F N 3.992 123.892 119.950 -0.084 0.000 2.449 257 F HA 0.614 5.138 4.527 -0.005 0.000 0.342 257 F C 0.142 175.944 175.800 0.004 0.000 1.127 257 F CA -0.670 57.342 58.000 0.020 0.000 0.975 257 F CB 1.617 40.616 39.000 -0.001 0.000 1.146 257 F HN 0.279 nan 8.300 nan 0.000 0.444 258 K N 2.480 122.972 120.400 0.155 0.000 2.426 258 K HA 0.816 5.133 4.320 -0.005 0.000 0.254 258 K C -0.526 176.115 176.600 0.068 0.000 0.936 258 K CA -0.441 55.890 56.287 0.074 0.000 0.801 258 K CB 1.723 34.243 32.500 0.033 0.000 1.139 258 K HN 0.878 nan 8.250 nan 0.000 0.424 259 G N 1.558 110.360 108.800 0.003 0.000 2.619 259 G HA2 0.321 4.278 3.960 -0.005 0.000 0.305 259 G HA3 0.321 4.278 3.960 -0.005 0.000 0.305 259 G C -1.955 172.942 174.900 -0.006 0.000 1.330 259 G CA -0.385 44.733 45.100 0.030 0.000 0.789 259 G HN 0.507 nan 8.290 nan 0.000 0.487 260 D N -1.186 119.254 120.400 0.067 0.000 2.890 260 D HA 0.536 5.173 4.640 -0.005 0.000 0.233 260 D C 0.905 177.281 176.300 0.127 0.000 1.306 260 D CA 0.130 54.167 54.000 0.062 0.000 0.929 260 D CB 1.899 42.736 40.800 0.062 0.000 1.512 260 D HN 0.572 nan 8.370 nan 0.000 0.568 261 A N 3.846 126.736 122.820 0.117 0.000 2.178 261 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 261 A C 1.240 178.887 177.584 0.105 0.000 1.157 261 A CA 1.104 53.236 52.037 0.158 0.000 0.689 261 A CB -0.023 19.055 19.000 0.130 0.000 0.787 261 A HN 0.488 nan 8.150 nan 0.000 0.465 262 K N 0.196 120.643 120.400 0.078 0.000 2.646 262 K HA 0.089 4.406 4.320 -0.005 0.000 0.206 262 K C -0.647 175.983 176.600 0.049 0.000 1.069 262 K CA -0.379 55.941 56.287 0.054 0.000 1.067 262 K CB 0.434 32.957 32.500 0.039 0.000 0.807 262 K HN 0.360 nan 8.250 nan 0.000 0.482 263 D N 2.737 123.179 120.400 0.069 0.000 2.493 263 D HA -0.022 4.614 4.640 -0.005 0.000 0.240 263 D C -1.271 175.044 176.300 0.024 0.000 1.142 263 D CA -1.015 53.023 54.000 0.064 0.000 0.872 263 D CB 1.313 42.181 40.800 0.114 0.000 1.173 263 D HN 0.050 nan 8.370 nan 0.000 0.467 264 P HA -0.075 nan 4.420 nan 0.000 0.226 264 P C 1.040 178.280 177.300 -0.100 0.000 1.153 264 P CA 0.507 63.586 63.100 -0.035 0.000 0.777 264 P CB 0.634 32.317 31.700 -0.029 0.000 0.794 265 V N -2.720 117.101 119.914 -0.154 0.000 3.137 265 V HA 0.124 4.241 4.120 -0.005 0.000 0.236 265 V C 0.521 176.259 176.094 -0.593 0.000 1.260 265 V CA 0.530 62.581 62.300 -0.414 0.000 1.244 265 V CB -0.391 31.099 31.823 -0.554 0.000 1.016 265 V HN -0.118 nan 8.190 nan 0.000 0.477 266 Y N 1.255 121.554 120.300 -0.002 0.000 2.747 266 Y HA 0.496 5.043 4.550 -0.006 0.000 0.362 266 Y C 0.590 176.514 175.900 0.039 0.000 1.026 266 Y CA -0.607 57.497 58.100 0.006 0.000 1.135 266 Y CB 0.403 38.869 38.460 0.009 0.000 1.175 266 Y HN 0.004 nan 8.280 nan 0.000 0.643 267 R N 1.660 122.224 120.500 0.107 0.000 2.473 267 R HA -0.047 4.290 4.340 -0.005 0.000 0.315 267 R C -0.498 175.881 176.300 0.131 0.000 0.972 267 R CA -0.176 55.989 56.100 0.109 0.000 1.047 267 R CB 0.129 30.464 30.300 0.058 0.000 0.932 267 R HN 0.557 nan 8.270 nan 0.000 0.411 268 Y N 4.586 124.916 120.300 0.051 0.000 2.650 268 Y HA -0.132 4.415 4.550 -0.004 0.000 0.331 268 Y C 0.577 176.490 175.900 0.020 0.000 1.165 268 Y CA 0.686 58.804 58.100 0.030 0.000 1.473 268 Y CB 0.802 39.284 38.460 0.038 0.000 1.224 268 Y HN 0.649 nan 8.280 nan 0.000 0.533 269 Q N 5.520 124.977 119.800 -0.571 0.000 2.389 269 Q HA 0.113 4.450 4.340 -0.005 0.000 0.201 269 Q C -0.923 174.774 176.000 -0.504 0.000 0.956 269 Q CA 1.045 56.637 55.803 -0.351 0.000 0.871 269 Q CB 0.432 29.080 28.738 -0.150 0.000 0.990 269 Q HN 0.809 nan 8.270 nan 0.000 0.554 270 Y N -4.278 115.482 120.300 -0.901 0.000 2.741 270 Y HA 0.519 5.066 4.550 -0.006 0.000 0.339 270 Y C 0.297 175.879 175.900 -0.530 0.000 1.226 270 Y CA -0.723 56.971 58.100 -0.677 0.000 1.072 270 Y CB 0.382 38.673 38.460 -0.281 0.000 1.331 270 Y HN -0.247 nan 8.280 nan 0.000 0.453 271 S N -0.003 115.596 115.700 -0.168 0.000 2.541 271 S HA 0.309 4.776 4.470 -0.005 0.000 0.219 271 S C -0.471 174.030 174.600 -0.165 0.000 1.025 271 S CA 0.197 58.214 58.200 -0.304 0.000 0.917 271 S CB 0.013 62.851 63.200 -0.603 0.000 0.859 271 S HN 0.406 nan 8.310 nan 0.000 0.584 272 F N 2.129 122.155 119.950 0.126 0.000 2.411 272 F HA 0.590 5.113 4.527 -0.006 0.000 0.355 272 F C 0.836 176.710 175.800 0.124 0.000 1.117 272 F CA -1.323 56.732 58.000 0.092 0.000 1.139 272 F CB 0.538 39.485 39.000 -0.089 0.000 1.120 272 F HN 0.097 nan 8.300 nan 0.000 0.493 273 G N 4.907 113.969 108.800 0.437 0.000 2.384 273 G HA2 0.524 4.481 3.960 -0.005 0.000 0.316 273 G HA3 0.524 4.481 3.960 -0.005 0.000 0.316 273 G C -0.609 174.431 174.900 0.234 0.000 1.160 273 G CA -0.501 44.790 45.100 0.318 0.000 0.936 273 G HN 0.427 nan 8.290 nan 0.000 0.455 274 I N 3.680 124.375 120.570 0.208 0.000 2.276 274 I HA 0.264 4.431 4.170 -0.005 0.000 0.290 274 I C 1.118 177.368 176.117 0.222 0.000 1.109 274 I CA -0.599 60.796 61.300 0.158 0.000 1.229 274 I CB 0.190 38.253 38.000 0.106 0.000 1.452 274 I HN 0.402 nan 8.210 nan 0.000 0.497 275 G N 4.207 113.074 108.800 0.111 0.000 2.537 275 G HA2 0.325 4.282 3.960 -0.005 0.000 0.297 275 G HA3 0.325 4.282 3.960 -0.005 0.000 0.297 275 G C -0.223 174.637 174.900 -0.066 0.000 1.310 275 G CA -0.393 44.726 45.100 0.033 0.000 1.027 275 G HN 0.465 nan 8.290 nan 0.000 0.505 276 T N 1.066 115.534 114.554 -0.144 0.000 2.709 276 T HA 0.141 4.488 4.350 -0.005 0.000 0.269 276 T C 1.177 175.575 174.700 -0.503 0.000 1.008 276 T CA 1.404 63.335 62.100 -0.282 0.000 1.194 276 T CB 0.040 68.713 68.868 -0.324 0.000 0.986 276 T HN 0.894 nan 8.240 nan 0.000 0.508 277 S N 0.833 116.327 115.700 -0.343 0.000 3.358 277 S HA -0.159 4.308 4.470 -0.005 0.000 0.309 277 S C 1.011 175.473 174.600 -0.231 0.000 1.247 277 S CA 0.740 58.753 58.200 -0.312 0.000 0.961 277 S CB -1.416 61.512 63.200 -0.453 0.000 1.074 277 S HN 1.209 nan 8.310 nan 0.000 0.625 278 G N 0.813 109.514 108.800 -0.165 0.000 2.476 278 G HA2 0.607 4.563 3.960 -0.005 0.000 0.286 278 G HA3 0.607 4.563 3.960 -0.005 0.000 0.286 278 G C -0.254 174.642 174.900 -0.006 0.000 1.177 278 G CA 0.208 45.265 45.100 -0.072 0.000 0.870 278 G HN 0.953 nan 8.290 nan 0.000 0.528 279 S N -1.068 114.655 115.700 0.037 0.000 2.540 279 S HA 0.705 5.172 4.470 -0.005 0.000 0.275 279 S C -1.181 173.577 174.600 0.263 0.000 1.123 279 S CA -0.740 57.532 58.200 0.122 0.000 0.907 279 S CB 2.159 65.339 63.200 -0.034 0.000 1.081 279 S HN 0.693 nan 8.310 nan 0.000 0.476 280 V N 2.833 122.921 119.914 0.290 0.000 2.638 280 V HA 0.590 4.707 4.120 -0.005 0.000 0.306 280 V C -1.277 174.735 176.094 -0.136 0.000 1.052 280 V CA -0.649 61.709 62.300 0.096 0.000 0.885 280 V CB 1.643 33.449 31.823 -0.029 0.000 0.999 280 V HN 0.916 nan 8.190 nan 0.000 0.424 281 L N 4.550 125.516 121.223 -0.427 0.000 2.295 281 L HA 0.678 5.015 4.340 -0.005 0.000 0.281 281 L C 0.023 176.735 176.870 -0.264 0.000 1.018 281 L CA 0.348 54.816 54.840 -0.621 0.000 0.841 281 L CB 1.507 42.901 42.059 -1.108 0.000 1.218 281 L HN 0.665 nan 8.230 nan 0.000 0.424 282 S N 4.733 120.240 115.700 -0.321 0.000 2.442 282 S HA 0.642 5.109 4.470 -0.005 0.000 0.297 282 S C -0.676 173.971 174.600 0.079 0.000 1.131 282 S CA -0.399 57.767 58.200 -0.057 0.000 1.092 282 S CB 0.447 63.653 63.200 0.010 0.000 0.998 282 S HN 0.734 nan 8.310 nan 0.000 0.478 283 E N 2.514 122.852 120.200 0.230 0.000 2.275 283 E HA 0.469 4.816 4.350 -0.005 0.000 0.270 283 E C 0.216 176.989 176.600 0.289 0.000 0.882 283 E CA -0.812 55.727 56.400 0.232 0.000 0.758 283 E CB 1.565 31.404 29.700 0.232 0.000 1.195 283 E HN 0.952 nan 8.360 nan 0.000 0.419 284 G N 3.163 112.100 108.800 0.229 0.000 2.356 284 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.296 284 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.296 284 G C -0.135 174.892 174.900 0.212 0.000 1.022 284 G CA 0.134 45.361 45.100 0.212 0.000 0.961 284 G HN 0.448 nan 8.290 nan 0.000 0.510 285 N N -0.403 118.429 118.700 0.220 0.000 2.495 285 N HA 0.541 5.278 4.740 -0.005 0.000 0.280 285 N C -0.168 175.339 175.510 -0.006 0.000 1.168 285 N CA 0.051 53.177 53.050 0.126 0.000 0.978 285 N CB 1.639 40.205 38.487 0.132 0.000 1.191 285 N HN 0.219 nan 8.380 nan 0.000 0.497 286 S N 1.163 116.811 115.700 -0.086 0.000 2.530 286 S HA 0.553 5.020 4.470 -0.005 0.000 0.322 286 S C -1.395 173.128 174.600 -0.128 0.000 1.085 286 S CA -0.661 57.514 58.200 -0.041 0.000 1.096 286 S CB -0.384 62.830 63.200 0.023 0.000 0.988 286 S HN 0.302 nan 8.310 nan 0.000 0.466 287 F N 2.997 123.038 119.950 0.151 0.000 2.402 287 F HA 0.381 4.905 4.527 -0.005 0.000 0.355 287 F C 0.690 176.498 175.800 0.013 0.000 1.123 287 F CA -0.577 57.464 58.000 0.069 0.000 1.021 287 F CB 2.109 41.080 39.000 -0.049 0.000 1.160 287 F HN 0.341 nan 8.300 nan 0.000 0.451 288 T N 5.552 120.191 114.554 0.141 0.000 3.060 288 T HA 0.458 4.805 4.350 -0.005 0.000 0.367 288 T C -0.415 174.277 174.700 -0.013 0.000 1.229 288 T CA -0.344 61.792 62.100 0.061 0.000 1.104 288 T CB 0.054 68.950 68.868 0.048 0.000 1.083 288 T HN 0.154 nan 8.240 nan 0.000 0.524 289 I N 3.020 123.551 120.570 -0.066 0.000 2.359 289 I HA 0.489 4.656 4.170 -0.005 0.000 0.284 289 I C 0.802 176.874 176.117 -0.075 0.000 1.018 289 I CA -1.333 59.866 61.300 -0.169 0.000 1.173 289 I CB 0.416 38.193 38.000 -0.372 0.000 1.326 289 I HN 0.528 nan 8.210 nan 0.000 0.462 290 A N 5.800 128.596 122.820 -0.040 0.000 2.483 290 A HA 0.243 4.560 4.320 -0.005 0.000 0.238 290 A C 1.054 178.640 177.584 0.004 0.000 1.070 290 A CA 0.115 52.148 52.037 -0.006 0.000 0.770 290 A CB -0.065 18.941 19.000 0.009 0.000 1.008 290 A HN 0.856 nan 8.150 nan 0.000 0.497 291 N N -1.785 116.923 118.700 0.013 0.000 2.741 291 N HA -0.166 4.571 4.740 -0.005 0.000 0.250 291 N C -0.811 174.714 175.510 0.025 0.000 1.115 291 N CA 1.272 54.335 53.050 0.022 0.000 0.724 291 N CB -1.126 37.380 38.487 0.032 0.000 1.090 291 N HN 0.657 nan 8.380 nan 0.000 0.558 292 L N 0.723 121.953 121.223 0.012 0.000 2.406 292 L HA 0.399 4.736 4.340 -0.005 0.000 0.270 292 L C 0.310 177.186 176.870 0.009 0.000 0.982 292 L CA -0.569 54.279 54.840 0.014 0.000 0.843 292 L CB 1.534 43.590 42.059 -0.005 0.000 1.225 292 L HN 0.185 nan 8.230 nan 0.000 0.412 293 S N 3.277 118.985 115.700 0.014 0.000 2.617 293 S HA 0.603 5.070 4.470 -0.005 0.000 0.269 293 S C 1.391 175.999 174.600 0.013 0.000 1.292 293 S CA -0.099 58.109 58.200 0.014 0.000 1.010 293 S CB 1.456 64.664 63.200 0.014 0.000 0.944 293 S HN 0.895 nan 8.310 nan 0.000 0.536 294 A N 1.769 124.599 122.820 0.016 0.000 1.978 294 A HA -0.066 4.251 4.320 -0.005 0.000 0.220 294 A C 2.359 179.953 177.584 0.016 0.000 1.170 294 A CA 1.862 53.911 52.037 0.019 0.000 0.636 294 A CB -1.586 17.429 19.000 0.025 0.000 0.810 294 A HN 1.343 nan 8.150 nan 0.000 0.448 295 S N -0.867 114.841 115.700 0.014 0.000 2.474 295 S HA -0.033 4.434 4.470 -0.005 0.000 0.235 295 S C 1.170 175.776 174.600 0.009 0.000 0.997 295 S CA 1.077 59.285 58.200 0.012 0.000 0.949 295 S CB -0.037 63.169 63.200 0.010 0.000 0.766 295 S HN 0.416 nan 8.310 nan 0.000 0.517 296 K N 0.964 121.369 120.400 0.008 0.000 2.514 296 K HA 0.504 4.821 4.320 -0.005 0.000 0.207 296 K C 1.483 178.084 176.600 0.001 0.000 1.035 296 K CA 0.460 56.751 56.287 0.006 0.000 1.113 296 K CB 0.076 32.584 32.500 0.013 0.000 0.846 296 K HN 0.378 nan 8.250 nan 0.000 0.491 297 A N 0.404 123.222 122.820 -0.003 0.000 1.986 297 A HA -0.208 4.108 4.320 -0.005 0.000 0.220 297 A C 2.092 179.649 177.584 -0.044 0.000 1.171 297 A CA 1.486 53.509 52.037 -0.024 0.000 0.640 297 A CB -0.866 18.132 19.000 -0.003 0.000 0.811 297 A HN 0.429 nan 8.150 nan 0.000 0.451 298 c N -0.633 117.957 118.600 -0.016 0.000 2.443 298 c HA -0.019 4.548 4.570 -0.005 0.000 0.290 298 c C 2.452 176.516 174.090 -0.043 0.000 1.476 298 c CA 1.097 57.416 56.329 -0.015 0.000 1.772 298 c CB -1.422 41.096 42.510 0.012 0.000 1.714 298 c HN 0.712 nan 8.230 nan 0.000 0.562 299 K N 1.445 121.828 120.400 -0.028 0.000 2.280 299 K HA -0.120 4.197 4.320 -0.005 0.000 0.202 299 K C 1.856 178.460 176.600 0.007 0.000 1.047 299 K CA 1.532 57.820 56.287 0.002 0.000 0.942 299 K CB 0.008 32.547 32.500 0.065 0.000 0.739 299 K HN 0.521 nan 8.250 nan 0.000 0.457 300 V N -1.419 118.443 119.914 -0.088 0.000 2.913 300 V HA 0.015 4.131 4.120 -0.005 0.000 0.260 300 V C 0.863 176.828 176.094 -0.215 0.000 1.098 300 V CA 0.656 62.832 62.300 -0.206 0.000 1.121 300 V CB -0.045 31.305 31.823 -0.788 0.000 0.714 300 V HN 0.064 nan 8.190 nan 0.000 0.487 301 V N 1.012 120.792 119.914 -0.224 0.000 2.483 301 V HA 0.595 4.712 4.120 -0.005 0.000 0.297 301 V C -0.535 175.420 176.094 -0.231 0.000 1.027 301 V CA -0.845 61.257 62.300 -0.329 0.000 0.855 301 V CB 1.621 32.905 31.823 -0.899 0.000 0.995 301 V HN 0.563 nan 8.190 nan 0.000 0.424 302 K N 5.788 126.003 120.400 -0.308 0.000 2.292 302 K HA 0.511 4.828 4.320 -0.005 0.000 0.257 302 K C -0.636 175.749 176.600 -0.358 0.000 0.940 302 K CA -0.762 55.262 56.287 -0.439 0.000 0.811 302 K CB 1.497 33.436 32.500 -0.935 0.000 1.120 302 K HN 0.739 nan 8.250 nan 0.000 0.428 303 K N 4.124 124.391 120.400 -0.222 0.000 2.234 303 K HA 0.184 4.501 4.320 -0.005 0.000 0.282 303 K C -0.625 175.692 176.600 -0.471 0.000 1.039 303 K CA -0.207 56.021 56.287 -0.100 0.000 0.928 303 K CB 0.528 32.947 32.500 -0.134 0.000 1.039 303 K HN 0.513 nan 8.250 nan 0.000 0.470 304 F N 1.498 121.419 119.950 -0.049 0.000 2.373 304 F HA 0.198 4.721 4.527 -0.006 0.000 0.253 304 F C 1.486 177.251 175.800 -0.058 0.000 0.954 304 F CA -0.191 57.765 58.000 -0.074 0.000 1.136 304 F CB 0.278 39.230 39.000 -0.081 0.000 1.342 304 F HN 0.527 nan 8.300 nan 0.000 0.701 305 N N -0.674 118.125 118.700 0.165 0.000 2.118 305 N HA 0.211 4.948 4.740 -0.005 0.000 0.226 305 N C 0.272 175.795 175.510 0.022 0.000 1.305 305 N CA 0.301 53.381 53.050 0.050 0.000 0.890 305 N CB 1.335 39.834 38.487 0.020 0.000 1.118 305 N HN 0.272 nan 8.380 nan 0.000 0.511 306 G N 0.039 108.880 108.800 0.069 0.000 2.552 306 G HA2 0.437 4.394 3.960 -0.005 0.000 0.318 306 G HA3 0.437 4.394 3.960 -0.005 0.000 0.318 306 G C 0.512 175.493 174.900 0.134 0.000 1.240 306 G CA -0.198 44.940 45.100 0.062 0.000 1.002 306 G HN 0.085 nan 8.290 nan 0.000 0.493 307 S N -1.636 114.158 115.700 0.158 0.000 2.733 307 S HA 0.223 4.690 4.470 -0.005 0.000 0.270 307 S C 0.153 174.953 174.600 0.333 0.000 1.062 307 S CA -0.224 58.122 58.200 0.244 0.000 1.256 307 S CB 0.376 63.632 63.200 0.093 0.000 1.187 307 S HN 0.306 nan 8.310 nan 0.000 0.666 308 I N 3.317 124.019 120.570 0.221 0.000 2.301 308 I HA 0.596 4.763 4.170 -0.005 0.000 0.292 308 I C -0.788 175.468 176.117 0.233 0.000 1.046 308 I CA -0.720 60.692 61.300 0.187 0.000 1.282 308 I CB 0.013 38.047 38.000 0.057 0.000 1.409 308 I HN 0.410 nan 8.210 nan 0.000 0.484 309 F N 5.068 125.044 119.950 0.043 0.000 2.622 309 F HA 0.526 5.050 4.527 -0.005 0.000 0.318 309 F C -1.081 174.708 175.800 -0.019 0.000 1.135 309 F CA -0.178 57.749 58.000 -0.122 0.000 1.015 309 F CB 1.686 40.321 39.000 -0.609 0.000 1.275 309 F HN 0.292 nan 8.300 nan 0.000 0.457 310 S N 4.785 119.906 115.700 -0.964 0.000 2.541 310 S HA 0.414 4.881 4.470 -0.005 0.000 0.280 310 S C -1.971 172.058 174.600 -0.951 0.000 1.112 310 S CA -0.764 57.013 58.200 -0.705 0.000 0.925 310 S CB 2.004 65.055 63.200 -0.249 0.000 1.067 310 S HN 0.706 nan 8.310 nan 0.000 0.479 311 D N 1.655 121.723 120.400 -0.554 0.000 2.646 311 D HA 0.327 4.964 4.640 -0.005 0.000 0.245 311 D C -1.337 174.927 176.300 -0.060 0.000 1.099 311 D CA -0.418 53.428 54.000 -0.256 0.000 0.849 311 D CB 1.183 41.983 40.800 0.001 0.000 1.448 311 D HN 0.586 nan 8.370 nan 0.000 0.489 312 N N 1.348 120.050 118.700 0.005 0.000 2.491 312 N HA 0.421 5.158 4.740 -0.005 0.000 0.274 312 N C 0.316 175.882 175.510 0.092 0.000 1.023 312 N CA -0.589 52.486 53.050 0.041 0.000 0.902 312 N CB 1.845 40.348 38.487 0.027 0.000 1.267 312 N HN 0.612 nan 8.380 nan 0.000 0.503 313 G N 1.000 109.857 108.800 0.095 0.000 2.203 313 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.263 313 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.263 313 G C 0.094 175.084 174.900 0.150 0.000 1.012 313 G CA 0.274 45.440 45.100 0.110 0.000 0.749 313 G HN 0.502 nan 8.290 nan 0.000 0.512 314 S N -1.387 114.433 115.700 0.199 0.000 2.645 314 S HA 0.726 5.193 4.470 -0.005 0.000 0.266 314 S C 0.557 175.302 174.600 0.242 0.000 1.258 314 S CA 0.082 58.439 58.200 0.262 0.000 0.990 314 S CB 2.003 65.461 63.200 0.432 0.000 0.967 314 S HN 1.558 nan 8.310 nan 0.000 0.556 315 V N 0.088 120.160 119.914 0.263 0.000 2.962 315 V HA 0.849 4.966 4.120 -0.005 0.000 0.313 315 V C -1.244 175.021 176.094 0.285 0.000 1.099 315 V CA -1.039 61.392 62.300 0.218 0.000 0.971 315 V CB 1.596 33.508 31.823 0.147 0.000 1.028 315 V HN 0.619 nan 8.190 nan 0.000 0.430 316 L N 3.824 125.167 121.223 0.200 0.000 2.376 316 L HA 0.701 5.038 4.340 -0.005 0.000 0.275 316 L C 0.156 177.092 176.870 0.109 0.000 0.987 316 L CA 0.251 55.196 54.840 0.175 0.000 0.828 316 L CB 1.201 43.320 42.059 0.100 0.000 1.249 316 L HN 0.869 nan 8.230 nan 0.000 0.409 317 N N 4.434 123.193 118.700 0.099 0.000 2.716 317 N HA -0.222 4.515 4.740 -0.005 0.000 0.250 317 N C 0.971 176.517 175.510 0.061 0.000 1.033 317 N CA 1.357 54.445 53.050 0.064 0.000 0.727 317 N CB -1.168 37.345 38.487 0.043 0.000 0.950 317 N HN 1.291 nan 8.380 nan 0.000 0.541 318 G N -2.567 106.276 108.800 0.072 0.000 2.225 318 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.254 318 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.254 318 G C 0.003 174.941 174.900 0.064 0.000 0.988 318 G CA 0.519 45.657 45.100 0.062 0.000 0.625 318 G HN 0.594 nan 8.290 nan 0.000 0.527 319 S N 0.204 115.947 115.700 0.072 0.000 2.536 319 S HA 0.801 5.268 4.470 -0.005 0.000 0.298 319 S C 0.472 175.123 174.600 0.085 0.000 1.083 319 S CA 0.080 58.321 58.200 0.068 0.000 0.995 319 S CB 1.874 65.107 63.200 0.056 0.000 1.058 319 S HN 1.651 nan 8.310 nan 0.000 0.488 320 A N 1.884 124.752 122.820 0.081 0.000 2.561 320 A HA 0.401 4.718 4.320 -0.005 0.000 0.234 320 A C 0.291 177.932 177.584 0.095 0.000 1.055 320 A CA -0.130 51.963 52.037 0.093 0.000 0.756 320 A CB -0.424 18.622 19.000 0.077 0.000 0.986 320 A HN 1.171 nan 8.150 nan 0.000 0.505 321 V N 0.277 120.262 119.914 0.117 0.000 2.680 321 V HA 0.678 4.795 4.120 -0.005 0.000 0.309 321 V C -0.622 175.537 176.094 0.110 0.000 1.052 321 V CA -0.999 61.366 62.300 0.108 0.000 0.908 321 V CB 1.985 33.880 31.823 0.120 0.000 1.001 321 V HN 0.800 nan 8.190 nan 0.000 0.431 322 D N 3.376 123.831 120.400 0.091 0.000 2.349 322 D HA 0.479 5.116 4.640 -0.005 0.000 0.232 322 D C 0.145 176.512 176.300 0.111 0.000 1.071 322 D CA -0.263 53.793 54.000 0.094 0.000 0.832 322 D CB 1.840 42.684 40.800 0.072 0.000 1.086 322 D HN 0.696 nan 8.370 nan 0.000 0.504 323 L N 2.839 124.155 121.223 0.155 0.000 2.959 323 L HA 0.056 4.393 4.340 -0.005 0.000 0.259 323 L C 2.003 179.020 176.870 0.245 0.000 1.185 323 L CA -0.102 54.866 54.840 0.214 0.000 0.998 323 L CB 0.293 42.553 42.059 0.335 0.000 1.337 323 L HN 0.308 nan 8.230 nan 0.000 0.555 324 S N -0.599 115.202 115.700 0.168 0.000 2.507 324 S HA -0.055 4.412 4.470 -0.005 0.000 0.235 324 S C 1.585 176.265 174.600 0.134 0.000 0.988 324 S CA 0.905 59.195 58.200 0.149 0.000 0.944 324 S CB -0.211 63.046 63.200 0.094 0.000 0.762 324 S HN 0.411 nan 8.310 nan 0.000 0.526 325 G N -0.560 108.309 108.800 0.115 0.000 3.393 325 G HA2 0.206 4.162 3.960 -0.005 0.000 0.255 325 G HA3 0.206 4.162 3.960 -0.005 0.000 0.255 325 G C 0.668 175.605 174.900 0.061 0.000 1.097 325 G CA 0.051 45.194 45.100 0.071 0.000 0.780 325 G HN 0.578 nan 8.290 nan 0.000 0.540 326 c N 0.258 118.936 118.600 0.130 0.000 2.576 326 c HA 0.459 5.026 4.570 -0.005 0.000 0.267 326 c C 2.085 176.109 174.090 -0.110 0.000 1.364 326 c CA 0.286 56.676 56.329 0.103 0.000 1.723 326 c CB -0.938 41.741 42.510 0.281 0.000 1.778 326 c HN 0.748 nan 8.230 nan 0.000 0.572 327 G N -0.133 108.596 108.800 -0.119 0.000 2.131 327 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.201 327 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.201 327 G C -0.281 174.319 174.900 -0.500 0.000 1.000 327 G CA -0.449 44.452 45.100 -0.332 0.000 0.680 327 G HN 0.426 nan 8.290 nan 0.000 0.514 328 F N 0.780 120.771 119.950 0.069 0.000 2.523 328 F HA 0.764 5.288 4.527 -0.006 0.000 0.329 328 F C 0.842 176.693 175.800 0.085 0.000 1.061 328 F CA -0.842 57.216 58.000 0.097 0.000 0.967 328 F CB 1.932 41.059 39.000 0.213 0.000 1.218 328 F HN 0.015 nan 8.300 nan 0.000 0.480 329 S N 0.587 116.450 115.700 0.271 0.000 2.585 329 S HA 0.661 5.127 4.470 -0.005 0.000 0.277 329 S C -0.113 174.580 174.600 0.156 0.000 1.241 329 S CA -0.835 57.457 58.200 0.153 0.000 1.041 329 S CB 1.374 64.630 63.200 0.093 0.000 0.987 329 S HN 0.761 nan 8.310 nan 0.000 0.512 330 A N 1.699 124.579 122.820 0.099 0.000 2.483 330 A HA 0.264 4.581 4.320 -0.005 0.000 0.238 330 A C -0.532 177.105 177.584 0.089 0.000 1.070 330 A CA -0.053 52.033 52.037 0.082 0.000 0.770 330 A CB -0.237 18.797 19.000 0.057 0.000 1.008 330 A HN 0.768 nan 8.150 nan 0.000 0.497 331 Y N 2.292 122.565 120.300 -0.045 0.000 2.486 331 Y HA 0.312 4.858 4.550 -0.005 0.000 0.348 331 Y C 1.554 177.436 175.900 -0.031 0.000 1.000 331 Y CA 0.734 58.808 58.100 -0.043 0.000 1.253 331 Y CB 0.791 39.198 38.460 -0.088 0.000 1.140 331 Y HN 0.732 nan 8.280 nan 0.000 0.526 332 T N -0.401 114.113 114.554 -0.066 0.000 2.990 332 T HA 0.182 4.529 4.350 -0.005 0.000 0.250 332 T C 0.619 175.307 174.700 -0.020 0.000 1.041 332 T CA -0.031 62.065 62.100 -0.007 0.000 1.010 332 T CB -0.188 68.662 68.868 -0.030 0.000 1.003 332 T HN 0.437 nan 8.240 nan 0.000 0.499 333 S N 2.417 118.011 115.700 -0.175 0.000 2.568 333 S HA 0.256 4.723 4.470 -0.005 0.000 0.282 333 S C 0.279 174.965 174.600 0.143 0.000 1.338 333 S CA -0.378 57.788 58.200 -0.057 0.000 1.045 333 S CB 0.374 63.474 63.200 -0.168 0.000 0.873 333 S HN 0.288 nan 8.310 nan 0.000 0.516 334 K N 1.969 122.434 120.400 0.109 0.000 2.185 334 K HA 0.322 4.639 4.320 -0.005 0.000 0.271 334 K C -0.237 176.398 176.600 0.058 0.000 1.013 334 K CA -0.413 55.919 56.287 0.074 0.000 0.943 334 K CB 0.535 33.052 32.500 0.028 0.000 0.998 334 K HN 0.420 nan 8.250 nan 0.000 0.468 335 I N 5.767 126.277 120.570 -0.099 0.000 2.312 335 I HA 0.076 4.243 4.170 -0.005 0.000 0.291 335 I C -0.808 175.045 176.117 -0.440 0.000 1.031 335 I CA -2.146 58.914 61.300 -0.401 0.000 1.293 335 I CB 0.892 38.519 38.000 -0.622 0.000 1.403 335 I HN 0.366 nan 8.210 nan 0.000 0.484 336 P HA -0.101 nan 4.420 nan 0.000 0.223 336 P C -0.096 177.070 177.300 -0.222 0.000 1.151 336 P CA 1.044 63.970 63.100 -0.290 0.000 0.787 336 P CB 0.069 31.645 31.700 -0.208 0.000 0.788 337 Y N -1.001 119.200 120.300 -0.166 0.000 2.419 337 Y HA 0.557 5.104 4.550 -0.005 0.000 0.328 337 Y C 0.618 176.549 175.900 0.052 0.000 1.162 337 Y CA -2.191 55.868 58.100 -0.069 0.000 1.174 337 Y CB 0.362 38.761 38.460 -0.102 0.000 1.228 337 Y HN -0.348 nan 8.280 nan 0.000 0.473 338 I N 3.586 124.291 120.570 0.226 0.000 2.575 338 I HA 0.144 4.311 4.170 -0.005 0.000 0.285 338 I C -0.333 175.951 176.117 0.279 0.000 1.085 338 I CA -0.511 60.863 61.300 0.123 0.000 1.403 338 I CB -0.117 37.901 38.000 0.031 0.000 1.409 338 I HN 0.926 nan 8.210 nan 0.000 0.557 339 Y N 2.151 122.442 120.300 -0.015 0.000 2.638 339 Y HA 0.621 5.168 4.550 -0.005 0.000 0.335 339 Y C -1.432 174.365 175.900 -0.172 0.000 1.155 339 Y CA -1.493 56.559 58.100 -0.080 0.000 1.046 339 Y CB 1.393 39.791 38.460 -0.103 0.000 1.303 339 Y HN 0.444 nan 8.280 nan 0.000 0.460 340 D N 1.397 121.743 120.400 -0.089 0.000 2.469 340 D HA 0.424 5.061 4.640 -0.005 0.000 0.251 340 D C -1.595 174.692 176.300 -0.022 0.000 1.173 340 D CA -0.374 53.550 54.000 -0.127 0.000 0.882 340 D CB 1.838 42.607 40.800 -0.052 0.000 1.129 340 D HN 0.606 nan 8.370 nan 0.000 0.549 341 V N 4.935 124.801 119.914 -0.081 0.000 2.405 341 V HA 0.184 4.301 4.120 -0.005 0.000 0.264 341 V C 0.605 176.752 176.094 0.088 0.000 1.048 341 V CA -0.364 61.981 62.300 0.074 0.000 0.966 341 V CB 0.620 32.480 31.823 0.062 0.000 1.015 341 V HN 0.512 nan 8.190 nan 0.000 0.477 342 Q N 6.000 125.885 119.800 0.141 0.000 2.327 342 Q HA 0.285 4.622 4.340 -0.005 0.000 0.254 342 Q C -2.358 173.699 176.000 0.095 0.000 0.952 342 Q CA -1.734 54.127 55.803 0.095 0.000 0.884 342 Q CB 0.594 29.390 28.738 0.097 0.000 1.224 342 Q HN 0.480 nan 8.270 nan 0.000 0.422 343 P HA -0.063 nan 4.420 nan 0.000 0.263 343 P C -0.794 176.551 177.300 0.075 0.000 1.195 343 P CA 0.019 63.159 63.100 0.068 0.000 0.762 343 P CB 0.379 32.108 31.700 0.049 0.000 0.799 344 M N 4.827 124.480 119.600 0.087 0.000 2.194 344 M HA 0.235 4.712 4.480 -0.005 0.000 0.347 344 M C -0.155 176.187 176.300 0.069 0.000 1.439 344 M CA 0.448 55.798 55.300 0.084 0.000 1.131 344 M CB -0.646 32.014 32.600 0.100 0.000 1.733 344 M HN 0.403 nan 8.290 nan 0.000 0.467 345 T N 0.300 114.888 114.554 0.057 0.000 2.907 345 T HA 0.540 4.887 4.350 -0.005 0.000 0.290 345 T C 0.993 175.718 174.700 0.042 0.000 1.066 345 T CA -0.153 61.976 62.100 0.048 0.000 1.012 345 T CB 0.950 69.843 68.868 0.041 0.000 1.184 345 T HN 0.667 nan 8.240 nan 0.000 0.522 346 T N -1.266 113.311 114.554 0.037 0.000 2.915 346 T HA -0.067 4.280 4.350 -0.005 0.000 0.269 346 T C 1.389 176.105 174.700 0.025 0.000 1.071 346 T CA 1.275 63.394 62.100 0.031 0.000 1.132 346 T CB -0.561 68.324 68.868 0.028 0.000 0.878 346 T HN 0.644 nan 8.240 nan 0.000 0.479 347 E N 1.163 121.378 120.200 0.026 0.000 2.047 347 E HA 0.065 4.412 4.350 -0.005 0.000 0.191 347 E C 1.959 178.573 176.600 0.024 0.000 0.987 347 E CA 0.624 57.038 56.400 0.023 0.000 0.799 347 E CB -0.607 29.107 29.700 0.023 0.000 0.752 347 E HN 0.380 nan 8.360 nan 0.000 0.449 348 L N 0.407 121.648 121.223 0.030 0.000 2.056 348 L HA -0.040 4.297 4.340 -0.005 0.000 0.207 348 L C 2.039 178.923 176.870 0.023 0.000 1.078 348 L CA 1.931 56.791 54.840 0.033 0.000 0.749 348 L CB -0.799 41.287 42.059 0.046 0.000 0.901 348 L HN 0.118 nan 8.230 nan 0.000 0.433 349 A N -0.980 121.853 122.820 0.022 0.000 1.908 349 A HA -0.297 4.020 4.320 -0.005 0.000 0.218 349 A C 2.277 179.859 177.584 -0.004 0.000 1.181 349 A CA 1.892 53.933 52.037 0.008 0.000 0.627 349 A CB -0.718 18.291 19.000 0.015 0.000 0.818 349 A HN 0.575 nan 8.150 nan 0.000 0.445 350 Q N -0.104 119.698 119.800 0.004 0.000 2.079 350 Q HA -0.107 4.230 4.340 -0.005 0.000 0.200 350 Q C 2.278 178.277 176.000 -0.002 0.000 0.974 350 Q CA 2.048 57.851 55.803 -0.000 0.000 0.840 350 Q CB -0.523 28.219 28.738 0.006 0.000 0.898 350 Q HN 0.564 nan 8.270 nan 0.000 0.430 351 S N -0.774 114.929 115.700 0.005 0.000 2.356 351 S HA -0.107 4.360 4.470 -0.005 0.000 0.223 351 S C 1.840 176.440 174.600 -0.000 0.000 1.032 351 S CA 1.334 59.540 58.200 0.009 0.000 1.005 351 S CB -0.341 62.871 63.200 0.020 0.000 0.867 351 S HN 0.498 nan 8.310 nan 0.000 0.449 352 I N 0.909 121.472 120.570 -0.011 0.000 2.226 352 I HA -0.157 4.010 4.170 -0.005 0.000 0.245 352 I C 2.573 178.650 176.117 -0.066 0.000 1.100 352 I CA 1.459 62.736 61.300 -0.039 0.000 1.374 352 I CB -0.762 37.207 38.000 -0.050 0.000 1.057 352 I HN 0.319 nan 8.210 nan 0.000 0.413 353 T N 0.099 114.619 114.554 -0.057 0.000 2.746 353 T HA -0.175 4.172 4.350 -0.005 0.000 0.267 353 T C 1.477 176.149 174.700 -0.046 0.000 1.039 353 T CA 1.539 63.600 62.100 -0.065 0.000 1.142 353 T CB -0.295 68.545 68.868 -0.046 0.000 0.866 353 T HN 0.310 nan 8.240 nan 0.000 0.444 354 D N 0.780 121.166 120.400 -0.023 0.000 2.219 354 D HA -0.040 4.597 4.640 -0.005 0.000 0.205 354 D C 1.841 178.144 176.300 0.004 0.000 0.970 354 D CA 0.856 54.850 54.000 -0.009 0.000 0.851 354 D CB -0.304 40.496 40.800 0.000 0.000 0.943 354 D HN 0.341 nan 8.370 nan 0.000 0.488 355 N N -0.352 118.352 118.700 0.007 0.000 2.236 355 N HA 0.099 4.836 4.740 -0.005 0.000 0.196 355 N C -0.318 175.220 175.510 0.046 0.000 1.114 355 N CA -0.086 52.998 53.050 0.057 0.000 0.859 355 N CB 0.428 38.960 38.487 0.075 0.000 0.982 355 N HN -0.059 nan 8.380 nan 0.000 0.493 356 A N -0.117 122.668 122.820 -0.057 0.000 2.388 356 A HA 0.636 4.953 4.320 -0.005 0.000 0.257 356 A C 0.917 178.447 177.584 -0.091 0.000 1.095 356 A CA 0.330 52.277 52.037 -0.149 0.000 0.791 356 A CB -0.296 18.572 19.000 -0.219 0.000 1.029 356 A HN 0.516 nan 8.150 nan 0.000 0.489 357 G N 0.505 109.229 108.800 -0.126 0.000 2.710 357 G HA2 0.248 4.205 3.960 -0.005 0.000 0.668 357 G HA3 0.248 4.205 3.960 -0.005 0.000 0.668 357 G C 0.059 175.001 174.900 0.070 0.000 1.320 357 G CA -0.111 44.950 45.100 -0.065 0.000 0.860 357 G HN 2.229 nan 8.290 nan 0.000 0.538 358 S N -0.424 115.297 115.700 0.035 0.000 2.585 358 S HA 0.579 5.045 4.470 -0.005 0.000 0.273 358 S C 1.742 176.360 174.600 0.030 0.000 1.339 358 S CA 1.135 59.364 58.200 0.047 0.000 1.028 358 S CB 1.336 64.576 63.200 0.066 0.000 0.906 358 S HN 2.894 nan 8.310 nan 0.000 0.528 359 G N 1.384 110.172 108.800 -0.020 0.000 2.179 359 G HA2 -0.224 3.732 3.960 -0.005 0.000 0.260 359 G HA3 -0.224 3.732 3.960 -0.005 0.000 0.260 359 G C 0.612 175.474 174.900 -0.062 0.000 0.977 359 G CA 0.371 45.445 45.100 -0.043 0.000 0.641 359 G HN 0.620 nan 8.290 nan 0.000 0.533 360 K N -0.672 119.683 120.400 -0.074 0.000 2.358 360 K HA 0.397 4.713 4.320 -0.005 0.000 0.200 360 K C 1.200 177.593 176.600 -0.345 0.000 1.030 360 K CA -0.267 55.965 56.287 -0.092 0.000 1.097 360 K CB 0.387 32.930 32.500 0.071 0.000 0.862 360 K HN 0.494 nan 8.250 nan 0.000 0.534 361 L N 0.000 120.882 121.223 -0.568 0.000 2.949 361 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 361 L CA 0.000 54.414 54.840 -0.711 0.000 0.813 361 L CB 0.000 41.736 42.059 -0.539 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502