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 1yst_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVGVTAFGNF DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA DATA SEQUENCE ANQGPFPLPK PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP DATA SEQUENCE TGDPMKDGVG PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG DATA SEQUENCE LPVRGCDLEI AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS DATA SEQUENCE NRVHVNALSS DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS DATA SEQUENCE VVAAMLAEYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N -0.975 118.939 119.914 0.000 0.000 5.040 2 V HA 0.751 4.873 4.120 0.003 0.000 0.748 2 V C 0.305 176.401 176.094 0.005 0.000 2.178 2 V CA -0.185 62.116 62.300 0.002 0.000 3.616 2 V CB 0.159 31.981 31.823 -0.001 0.000 0.763 2 V HN 2.209 nan 8.190 nan 0.000 0.631 3 G N 0.298 109.103 108.800 0.008 0.000 2.698 3 G HA2 0.048 4.010 3.960 0.003 0.000 0.360 3 G HA3 0.048 4.010 3.960 0.003 0.000 0.360 3 G C -0.429 174.479 174.900 0.013 0.000 1.005 3 G CA -0.363 44.745 45.100 0.014 0.000 1.293 3 G HN 0.874 nan 8.290 nan 0.000 0.590 4 V N 1.240 121.163 119.914 0.015 0.000 2.975 4 V HA 0.346 4.467 4.120 0.003 0.000 0.300 4 V C 1.151 177.259 176.094 0.022 0.000 1.186 4 V CA 1.378 63.687 62.300 0.015 0.000 1.311 4 V CB 1.035 32.870 31.823 0.019 0.000 0.917 4 V HN 0.905 nan 8.190 nan 0.000 0.512 5 T N 3.401 117.966 114.554 0.018 0.000 2.916 5 T HA 0.700 5.052 4.350 0.003 0.000 0.305 5 T C -0.010 174.713 174.700 0.039 0.000 1.119 5 T CA 0.183 62.298 62.100 0.025 0.000 1.008 5 T CB 1.897 70.760 68.868 -0.007 0.000 1.129 5 T HN 0.986 nan 8.240 nan 0.000 0.480 6 A N 1.660 124.525 122.820 0.075 0.000 2.621 6 A HA 0.799 5.121 4.320 0.003 0.000 0.267 6 A C -0.041 177.640 177.584 0.162 0.000 1.506 6 A CA -0.593 51.514 52.037 0.117 0.000 0.873 6 A CB -0.148 18.936 19.000 0.141 0.000 1.577 6 A HN 0.790 nan 8.150 nan 0.000 0.536 7 F N 1.395 121.365 119.950 0.034 0.000 2.480 7 F HA 0.273 4.802 4.527 0.003 0.000 0.409 7 F C 1.320 177.065 175.800 -0.092 0.000 0.979 7 F CA 0.704 58.721 58.000 0.030 0.000 1.184 7 F CB -0.834 38.231 39.000 0.108 0.000 0.925 7 F HN 1.245 nan 8.300 nan 0.000 0.543 8 G N 8.019 116.779 108.800 -0.066 0.000 2.101 8 G HA2 -0.345 3.617 3.960 0.003 0.000 0.247 8 G HA3 -0.345 3.617 3.960 0.003 0.000 0.247 8 G C 0.850 175.128 174.900 -1.037 0.000 0.740 8 G CA 0.828 45.665 45.100 -0.438 0.000 1.130 8 G HN 2.050 nan 8.290 nan 0.000 0.342 9 N N -1.162 117.216 118.700 -0.538 0.000 2.717 9 N HA -0.293 4.449 4.740 0.003 0.000 0.248 9 N C -0.108 175.228 175.510 -0.291 0.000 1.099 9 N CA 1.704 54.522 53.050 -0.386 0.000 0.843 9 N CB -1.642 36.653 38.487 -0.321 0.000 1.155 9 N HN 0.581 nan 8.380 nan 0.000 0.580 10 F N 2.522 122.515 119.950 0.071 0.000 2.451 10 F HA 0.421 4.950 4.527 0.003 0.000 0.356 10 F C 0.790 176.614 175.800 0.039 0.000 1.178 10 F CA -1.091 56.931 58.000 0.036 0.000 1.210 10 F CB 0.057 39.059 39.000 0.002 0.000 1.504 10 F HN -0.064 nan 8.300 nan 0.000 0.598 11 D N 1.192 121.688 120.400 0.160 0.000 2.372 11 D HA 0.019 4.661 4.640 0.003 0.000 0.243 11 D C 1.505 177.868 176.300 0.105 0.000 1.297 11 D CA -0.381 53.680 54.000 0.102 0.000 0.958 11 D CB 0.745 41.591 40.800 0.077 0.000 1.114 11 D HN 0.302 nan 8.370 nan 0.000 0.496 12 L N 0.572 121.843 121.223 0.079 0.000 2.156 12 L HA 0.003 4.345 4.340 0.003 0.000 0.208 12 L C 1.912 178.830 176.870 0.081 0.000 1.095 12 L CA 1.601 56.486 54.840 0.074 0.000 0.770 12 L CB -0.784 41.309 42.059 0.058 0.000 0.914 12 L HN 0.496 nan 8.230 nan 0.000 0.439 13 A N -1.537 121.328 122.820 0.076 0.000 1.898 13 A HA -0.159 4.163 4.320 0.003 0.000 0.216 13 A C 2.371 180.016 177.584 0.102 0.000 1.181 13 A CA 1.823 53.907 52.037 0.077 0.000 0.620 13 A CB -0.840 18.198 19.000 0.062 0.000 0.819 13 A HN 0.488 nan 8.150 nan 0.000 0.442 14 S N -0.409 115.360 115.700 0.114 0.000 2.382 14 S HA -0.155 4.317 4.470 0.003 0.000 0.228 14 S C 1.867 176.552 174.600 0.143 0.000 1.027 14 S CA 1.422 59.705 58.200 0.137 0.000 0.991 14 S CB -0.471 62.838 63.200 0.182 0.000 0.823 14 S HN 0.541 nan 8.310 nan 0.000 0.469 15 L N 1.810 123.110 121.223 0.128 0.000 2.017 15 L HA -0.105 4.237 4.340 0.003 0.000 0.208 15 L C 2.389 179.354 176.870 0.159 0.000 1.073 15 L CA 1.822 56.736 54.840 0.124 0.000 0.745 15 L CB -0.817 41.298 42.059 0.094 0.000 0.894 15 L HN 0.252 nan 8.230 nan 0.000 0.432 16 A N 0.397 123.304 122.820 0.144 0.000 1.859 16 A HA -0.286 4.036 4.320 0.003 0.000 0.217 16 A C 2.261 179.985 177.584 0.233 0.000 1.198 16 A CA 2.568 54.702 52.037 0.161 0.000 0.629 16 A CB -1.275 17.796 19.000 0.119 0.000 0.830 16 A HN 0.723 nan 8.150 nan 0.000 0.446 17 I N -3.373 117.342 120.570 0.241 0.000 2.226 17 I HA -0.217 3.954 4.170 0.003 0.000 0.245 17 I C 2.307 178.695 176.117 0.452 0.000 1.100 17 I CA 2.192 63.711 61.300 0.365 0.000 1.374 17 I CB -0.643 37.544 38.000 0.312 0.000 1.057 17 I HN 0.329 nan 8.210 nan 0.000 0.413 18 Y N 1.374 121.779 120.300 0.176 0.000 2.224 18 Y HA -0.239 4.313 4.550 0.003 0.000 0.289 18 Y C 2.936 178.942 175.900 0.176 0.000 1.146 18 Y CA 1.701 59.869 58.100 0.114 0.000 1.182 18 Y CB -0.657 37.794 38.460 -0.016 0.000 0.983 18 Y HN 0.416 nan 8.280 nan 0.000 0.524 19 S N -0.564 115.244 115.700 0.180 0.000 2.368 19 S HA -0.243 4.229 4.470 0.003 0.000 0.225 19 S C 2.055 176.730 174.600 0.125 0.000 1.030 19 S CA 1.349 59.606 58.200 0.095 0.000 0.999 19 S CB -0.939 62.339 63.200 0.130 0.000 0.844 19 S HN 0.506 nan 8.310 nan 0.000 0.459 20 F N 0.964 120.980 119.950 0.111 0.000 2.046 20 F HA -0.082 4.446 4.527 0.002 0.000 0.297 20 F C 1.597 177.421 175.800 0.041 0.000 1.123 20 F CA 2.082 60.120 58.000 0.064 0.000 1.199 20 F CB -0.652 38.365 39.000 0.028 0.000 0.972 20 F HN 0.325 nan 8.300 nan 0.000 0.474 21 W N -0.239 121.116 121.300 0.091 0.000 2.611 21 W HA -0.080 4.582 4.660 0.004 0.000 0.251 21 W C 2.275 178.700 176.519 -0.157 0.000 1.265 21 W CA 0.144 57.473 57.345 -0.027 0.000 1.295 21 W CB -0.694 28.762 29.460 -0.006 0.000 1.129 21 W HN 0.039 nan 8.180 nan 0.000 0.630 22 I N -1.262 119.287 120.570 -0.034 0.000 2.286 22 I HA -0.246 3.926 4.170 0.003 0.000 0.245 22 I C 1.696 177.819 176.117 0.010 0.000 1.104 22 I CA 1.624 62.839 61.300 -0.143 0.000 1.397 22 I CB -0.433 37.412 38.000 -0.260 0.000 1.072 22 I HN -0.038 nan 8.210 nan 0.000 0.417 23 F N 0.106 119.952 119.950 -0.173 0.000 2.559 23 F HA 0.104 4.632 4.527 0.003 0.000 0.286 23 F C 2.164 177.830 175.800 -0.224 0.000 1.108 23 F CA 0.257 58.150 58.000 -0.179 0.000 1.436 23 F CB -0.580 38.319 39.000 -0.168 0.000 1.130 23 F HN -0.087 nan 8.300 nan 0.000 0.584 24 L N 0.284 121.361 121.223 -0.243 0.000 2.042 24 L HA -0.145 4.197 4.340 0.003 0.000 0.210 24 L C 2.389 179.177 176.870 -0.136 0.000 1.076 24 L CA 1.695 56.334 54.840 -0.334 0.000 0.749 24 L CB -0.556 41.180 42.059 -0.539 0.000 0.893 24 L HN 0.057 nan 8.230 nan 0.000 0.432 25 A N -0.167 122.623 122.820 -0.050 0.000 2.032 25 A HA -0.186 4.136 4.320 0.003 0.000 0.221 25 A C 2.230 179.840 177.584 0.042 0.000 1.165 25 A CA 1.724 53.773 52.037 0.020 0.000 0.645 25 A CB -1.332 17.700 19.000 0.053 0.000 0.807 25 A HN 0.594 nan 8.150 nan 0.000 0.453 26 G N -0.634 108.204 108.800 0.064 0.000 2.408 26 G HA2 0.009 3.971 3.960 0.003 0.000 0.215 26 G HA3 0.009 3.971 3.960 0.003 0.000 0.215 26 G C 1.438 176.385 174.900 0.079 0.000 1.156 26 G CA 0.881 46.054 45.100 0.122 0.000 0.793 26 G HN 0.469 nan 8.290 nan 0.000 0.535 27 L N 0.942 122.128 121.223 -0.063 0.000 1.989 27 L HA -0.041 4.301 4.340 0.003 0.000 0.211 27 L C 2.711 179.643 176.870 0.103 0.000 1.071 27 L CA 1.544 56.374 54.840 -0.017 0.000 0.749 27 L CB -0.383 41.613 42.059 -0.105 0.000 0.890 27 L HN 0.253 nan 8.230 nan 0.000 0.431 28 I N -1.618 118.988 120.570 0.059 0.000 2.113 28 I HA -0.404 3.768 4.170 0.003 0.000 0.242 28 I C 2.419 178.604 176.117 0.114 0.000 1.064 28 I CA 1.973 63.310 61.300 0.061 0.000 1.320 28 I CB -0.701 37.332 38.000 0.055 0.000 1.028 28 I HN 0.366 nan 8.210 nan 0.000 0.406 29 Y N 1.092 121.406 120.300 0.023 0.000 2.102 29 Y HA -0.389 4.162 4.550 0.003 0.000 0.280 29 Y C 2.602 178.535 175.900 0.055 0.000 1.178 29 Y CA 2.036 60.159 58.100 0.039 0.000 1.146 29 Y CB -0.938 37.554 38.460 0.054 0.000 0.968 29 Y HN 0.331 nan 8.280 nan 0.000 0.504 30 Y N 0.789 121.058 120.300 -0.053 0.000 2.092 30 Y HA -0.218 4.333 4.550 0.003 0.000 0.282 30 Y C 2.148 177.977 175.900 -0.118 0.000 1.126 30 Y CA 2.247 60.262 58.100 -0.141 0.000 1.111 30 Y CB -1.121 37.275 38.460 -0.106 0.000 0.987 30 Y HN 0.100 nan 8.280 nan 0.000 0.489 31 L N 0.450 121.296 121.223 -0.629 0.000 2.187 31 L HA -0.085 4.257 4.340 0.003 0.000 0.213 31 L C 2.212 178.872 176.870 -0.350 0.000 1.100 31 L CA 2.200 56.628 54.840 -0.687 0.000 0.765 31 L CB -1.824 40.016 42.059 -0.366 0.000 0.904 31 L HN 0.376 nan 8.230 nan 0.000 0.437 32 Q N 0.860 120.538 119.800 -0.205 0.000 2.079 32 Q HA -0.145 4.197 4.340 0.003 0.000 0.200 32 Q C 2.201 178.119 176.000 -0.137 0.000 0.974 32 Q CA 2.550 58.280 55.803 -0.122 0.000 0.840 32 Q CB -0.506 28.212 28.738 -0.033 0.000 0.898 32 Q HN 0.755 nan 8.270 nan 0.000 0.430 33 T N -1.258 113.178 114.554 -0.197 0.000 2.674 33 T HA -0.184 4.168 4.350 0.003 0.000 0.265 33 T C 1.669 176.275 174.700 -0.156 0.000 1.039 33 T CA 1.346 63.343 62.100 -0.171 0.000 1.150 33 T CB -0.623 68.098 68.868 -0.245 0.000 0.864 33 T HN 0.340 nan 8.240 nan 0.000 0.427 34 E N 1.852 121.898 120.200 -0.256 0.000 2.267 34 E HA -0.118 4.233 4.350 0.003 0.000 0.197 34 E C 1.946 178.441 176.600 -0.175 0.000 0.998 34 E CA 1.209 57.461 56.400 -0.246 0.000 0.830 34 E CB -0.735 28.688 29.700 -0.463 0.000 0.751 34 E HN 0.690 nan 8.360 nan 0.000 0.491 35 N N -0.955 117.639 118.700 -0.177 0.000 2.409 35 N HA -0.030 4.711 4.740 0.003 0.000 0.179 35 N C 1.056 176.497 175.510 -0.115 0.000 1.032 35 N CA 1.011 53.979 53.050 -0.137 0.000 0.898 35 N CB 0.000 38.402 38.487 -0.142 0.000 0.971 35 N HN 0.324 nan 8.380 nan 0.000 0.441 36 M N -1.212 118.333 119.600 -0.091 0.000 2.626 36 M HA 0.297 4.779 4.480 0.003 0.000 0.262 36 M C 0.505 176.803 176.300 -0.004 0.000 1.256 36 M CA -0.146 55.111 55.300 -0.071 0.000 0.981 36 M CB 0.467 33.087 32.600 0.034 0.000 1.492 36 M HN -0.080 nan 8.290 nan 0.000 0.474 37 R N 1.943 122.429 120.500 -0.024 0.000 2.119 37 R HA -0.081 4.261 4.340 0.003 0.000 0.246 37 R C 0.457 176.764 176.300 0.012 0.000 1.146 37 R CA 1.481 57.576 56.100 -0.009 0.000 0.962 37 R CB -0.349 29.942 30.300 -0.016 0.000 0.863 37 R HN 0.693 nan 8.270 nan 0.000 0.442 38 E N -2.103 118.102 120.200 0.007 0.000 2.803 38 E HA 0.351 4.703 4.350 0.003 0.000 0.250 38 E C 1.017 177.633 176.600 0.027 0.000 1.102 38 E CA -0.294 56.116 56.400 0.017 0.000 1.017 38 E CB 0.372 30.078 29.700 0.009 0.000 1.346 38 E HN 0.091 nan 8.360 nan 0.000 0.532 39 G N 0.544 109.361 108.800 0.029 0.000 4.637 39 G HA2 -0.433 3.529 3.960 0.003 0.000 0.359 39 G HA3 -0.433 3.529 3.960 0.003 0.000 0.359 39 G C 1.080 176.061 174.900 0.136 0.000 1.577 39 G CA 1.290 46.416 45.100 0.044 0.000 1.463 39 G HN 0.547 nan 8.290 nan 0.000 0.849 40 Y N 3.118 123.418 120.300 -0.001 0.000 2.264 40 Y HA -0.152 4.400 4.550 0.003 0.000 0.282 40 Y C 0.987 176.898 175.900 0.019 0.000 1.204 40 Y CA 1.916 60.018 58.100 0.003 0.000 1.228 40 Y CB -1.573 36.884 38.460 -0.005 0.000 0.971 40 Y HN 0.385 nan 8.280 nan 0.000 0.538 41 P HA -0.184 nan 4.420 nan 0.000 0.213 41 P C 0.469 177.810 177.300 0.067 0.000 1.170 41 P CA 1.550 64.704 63.100 0.089 0.000 0.902 41 P CB 0.155 31.894 31.700 0.066 0.000 0.789 42 L N 0.520 121.783 121.223 0.066 0.000 2.417 42 L HA 0.225 4.567 4.340 0.003 0.000 0.259 42 L C 0.756 177.657 176.870 0.051 0.000 1.023 42 L CA -0.258 54.611 54.840 0.048 0.000 0.901 42 L CB 0.741 42.822 42.059 0.037 0.000 1.227 42 L HN -0.146 nan 8.230 nan 0.000 0.454 43 E N 2.558 122.789 120.200 0.051 0.000 2.583 43 E HA 0.089 4.441 4.350 0.003 0.000 0.213 43 E C -0.522 176.100 176.600 0.037 0.000 0.989 43 E CA -0.296 56.134 56.400 0.050 0.000 0.991 43 E CB 0.311 30.047 29.700 0.061 0.000 1.040 43 E HN 0.640 nan 8.360 nan 0.000 0.481 44 N N 2.118 120.837 118.700 0.033 0.000 2.361 44 N HA 0.082 4.824 4.740 0.003 0.000 0.302 44 N C -0.627 174.898 175.510 0.025 0.000 1.074 44 N CA -0.280 52.787 53.050 0.028 0.000 0.850 44 N CB 2.192 40.696 38.487 0.029 0.000 1.228 44 N HN 0.028 nan 8.380 nan 0.000 0.491 45 E N 1.964 122.177 120.200 0.022 0.000 2.248 45 E HA 0.198 4.550 4.350 0.003 0.000 0.267 45 E C -0.932 175.678 176.600 0.016 0.000 0.877 45 E CA -0.473 55.938 56.400 0.019 0.000 0.759 45 E CB 1.262 30.974 29.700 0.020 0.000 1.182 45 E HN 0.443 nan 8.360 nan 0.000 0.418 46 D N 3.005 123.413 120.400 0.013 0.000 2.355 46 D HA 0.019 4.660 4.640 0.003 0.000 0.253 46 D C 1.383 177.689 176.300 0.009 0.000 1.187 46 D CA 0.606 54.612 54.000 0.010 0.000 0.900 46 D CB -0.228 40.576 40.800 0.008 0.000 0.915 46 D HN 0.773 nan 8.370 nan 0.000 0.516 47 G N 0.040 108.847 108.800 0.011 0.000 2.448 47 G HA2 -0.132 3.829 3.960 0.003 0.000 0.219 47 G HA3 -0.132 3.829 3.960 0.003 0.000 0.219 47 G C 0.606 175.511 174.900 0.009 0.000 1.127 47 G CA 0.616 45.722 45.100 0.010 0.000 0.766 47 G HN 0.260 nan 8.290 nan 0.000 0.552 48 T N -0.450 114.110 114.554 0.010 0.000 3.041 48 T HA 0.476 4.828 4.350 0.003 0.000 0.321 48 T C -2.773 171.933 174.700 0.010 0.000 1.184 48 T CA -1.054 61.051 62.100 0.009 0.000 1.050 48 T CB 2.822 71.695 68.868 0.009 0.000 1.159 48 T HN -0.171 nan 8.240 nan 0.000 0.469 49 P HA 0.480 nan 4.420 nan 0.000 0.330 49 P C -0.828 176.480 177.300 0.014 0.000 1.377 49 P CA -0.536 62.570 63.100 0.010 0.000 0.793 49 P CB 0.174 31.878 31.700 0.007 0.000 1.813 50 A N -1.389 121.441 122.820 0.016 0.000 2.287 50 A HA 0.651 4.973 4.320 0.003 0.000 0.317 50 A C 0.105 177.704 177.584 0.025 0.000 1.220 50 A CA 0.320 52.373 52.037 0.026 0.000 0.835 50 A CB 0.486 19.508 19.000 0.036 0.000 1.180 50 A HN 0.466 nan 8.150 nan 0.000 0.500 51 A N 2.540 125.375 122.820 0.025 0.000 2.011 51 A HA 0.173 4.495 4.320 0.003 0.000 0.170 51 A C 0.946 178.541 177.584 0.019 0.000 1.938 51 A CA 0.341 52.391 52.037 0.021 0.000 1.498 51 A CB -0.340 18.669 19.000 0.015 0.000 1.619 51 A HN 0.652 nan 8.150 nan 0.000 0.343 52 N N 0.111 118.822 118.700 0.018 0.000 2.383 52 N HA 0.412 5.154 4.740 0.003 0.000 0.288 52 N C -0.043 175.479 175.510 0.019 0.000 1.320 52 N CA 1.197 54.255 53.050 0.014 0.000 0.941 52 N CB 0.420 38.914 38.487 0.012 0.000 1.078 52 N HN 0.516 nan 8.380 nan 0.000 0.509 53 Q N -2.176 117.632 119.800 0.014 0.000 2.814 53 Q HA 0.638 4.980 4.340 0.003 0.000 0.322 53 Q C -1.216 174.792 176.000 0.012 0.000 0.861 53 Q CA -1.064 54.752 55.803 0.022 0.000 0.773 53 Q CB 0.548 29.278 28.738 -0.014 0.000 1.423 53 Q HN 0.537 nan 8.270 nan 0.000 0.495 54 G N 0.708 109.521 108.800 0.022 0.000 2.575 54 G HA2 0.607 4.569 3.960 0.003 0.000 0.279 54 G HA3 0.607 4.569 3.960 0.003 0.000 0.279 54 G C -2.920 171.945 174.900 -0.058 0.000 1.460 54 G CA -1.239 43.862 45.100 0.002 0.000 1.214 54 G HN 0.369 nan 8.290 nan 0.000 0.582 55 P HA 0.260 nan 4.420 nan 0.000 0.266 55 P C -0.211 176.859 177.300 -0.384 0.000 1.193 55 P CA -0.065 62.715 63.100 -0.533 0.000 0.770 55 P CB 0.248 31.509 31.700 -0.732 0.000 0.836 56 F N -0.057 119.785 119.950 -0.180 0.000 2.697 56 F HA 0.403 4.932 4.527 0.003 0.000 0.367 56 F C -2.104 173.659 175.800 -0.063 0.000 1.300 56 F CA -1.582 56.350 58.000 -0.113 0.000 1.121 56 F CB -0.860 38.098 39.000 -0.070 0.000 1.188 56 F HN 0.112 nan 8.300 nan 0.000 0.511 57 P HA -0.002 nan 4.420 nan 0.000 0.242 57 P C 0.292 177.611 177.300 0.031 0.000 1.198 57 P CA 0.578 63.712 63.100 0.055 0.000 0.756 57 P CB -0.012 31.695 31.700 0.013 0.000 0.911 58 L N 0.244 121.507 121.223 0.068 0.000 2.615 58 L HA 0.023 4.365 4.340 0.003 0.000 0.284 58 L C -1.574 175.309 176.870 0.023 0.000 1.237 58 L CA -1.440 53.433 54.840 0.054 0.000 0.905 58 L CB -0.983 41.124 42.059 0.081 0.000 1.149 58 L HN -0.045 nan 8.230 nan 0.000 0.499 59 P HA 0.159 nan 4.420 nan 0.000 0.274 59 P C -1.071 176.220 177.300 -0.014 0.000 1.256 59 P CA -0.724 62.365 63.100 -0.019 0.000 0.795 59 P CB 0.471 32.150 31.700 -0.035 0.000 1.038 60 K N 0.748 121.138 120.400 -0.017 0.000 2.234 60 K HA 0.496 4.818 4.320 0.003 0.000 0.277 60 K C -2.357 174.221 176.600 -0.037 0.000 1.038 60 K CA -1.549 54.725 56.287 -0.021 0.000 0.888 60 K CB -0.012 32.480 32.500 -0.013 0.000 1.091 60 K HN 0.180 nan 8.250 nan 0.000 0.467 61 P HA 0.235 nan 4.420 nan 0.000 0.274 61 P C -1.079 176.164 177.300 -0.094 0.000 1.260 61 P CA -0.634 62.416 63.100 -0.083 0.000 0.793 61 P CB 0.591 32.242 31.700 -0.082 0.000 1.048 62 K N -1.378 118.931 120.400 -0.152 0.000 2.318 62 K HA 0.697 5.018 4.320 0.003 0.000 0.265 62 K C -1.291 175.167 176.600 -0.236 0.000 1.055 62 K CA -0.610 55.579 56.287 -0.163 0.000 0.896 62 K CB 1.539 33.946 32.500 -0.155 0.000 1.479 62 K HN 0.315 nan 8.250 nan 0.000 0.449 63 T N 1.137 115.567 114.554 -0.206 0.000 2.879 63 T HA 0.454 4.806 4.350 0.003 0.000 0.290 63 T C -1.364 173.266 174.700 -0.117 0.000 0.993 63 T CA -0.538 61.451 62.100 -0.186 0.000 0.975 63 T CB 0.252 69.078 68.868 -0.070 0.000 0.981 63 T HN 0.212 nan 8.240 nan 0.000 0.439 64 F N 5.098 125.046 119.950 -0.003 0.000 2.462 64 F HA 0.293 4.821 4.527 0.002 0.000 0.360 64 F C 1.052 176.849 175.800 -0.004 0.000 1.134 64 F CA -2.009 55.987 58.000 -0.006 0.000 1.148 64 F CB 0.117 39.111 39.000 -0.010 0.000 1.147 64 F HN 0.386 nan 8.300 nan 0.000 0.550 65 I N 3.757 124.439 120.570 0.186 0.000 2.363 65 I HA 0.228 4.399 4.170 0.003 0.000 0.292 65 I C -0.556 175.609 176.117 0.080 0.000 1.075 65 I CA -0.330 61.032 61.300 0.105 0.000 1.333 65 I CB 0.301 38.344 38.000 0.072 0.000 1.415 65 I HN 0.364 nan 8.210 nan 0.000 0.502 66 L N 8.967 130.229 121.223 0.065 0.000 2.385 66 L HA 0.297 4.639 4.340 0.003 0.000 0.281 66 L C -1.993 174.895 176.870 0.030 0.000 1.106 66 L CA -1.347 53.511 54.840 0.030 0.000 0.856 66 L CB 0.285 42.365 42.059 0.035 0.000 1.186 66 L HN 0.448 nan 8.230 nan 0.000 0.453 67 P HA 0.136 nan 4.420 nan 0.000 0.279 67 P C -0.259 177.110 177.300 0.116 0.000 1.318 67 P CA 0.273 63.391 63.100 0.029 0.000 0.819 67 P CB 0.208 31.889 31.700 -0.032 0.000 0.927 68 H N 1.881 120.965 119.070 0.022 0.000 1.892 68 H HA 0.048 4.606 4.556 0.003 0.000 0.125 68 H C 0.895 176.240 175.328 0.027 0.000 0.977 68 H CA 0.122 56.186 56.048 0.026 0.000 0.445 68 H CB -0.283 29.493 29.762 0.025 0.000 0.668 68 H HN 0.637 nan 8.280 nan 0.000 0.259 69 G N 1.375 110.249 108.800 0.123 0.000 2.141 69 G HA2 -0.285 3.677 3.960 0.003 0.000 0.231 69 G HA3 -0.285 3.677 3.960 0.003 0.000 0.231 69 G C 1.184 176.126 174.900 0.069 0.000 0.984 69 G CA 0.481 45.625 45.100 0.073 0.000 0.660 69 G HN 0.140 nan 8.290 nan 0.000 0.525 70 R N 0.577 121.129 120.500 0.086 0.000 2.070 70 R HA 0.322 4.664 4.340 0.003 0.000 0.232 70 R C 1.900 178.233 176.300 0.055 0.000 1.138 70 R CA 2.540 58.682 56.100 0.071 0.000 0.936 70 R CB -1.057 29.285 30.300 0.070 0.000 0.839 70 R HN 1.796 nan 8.270 nan 0.000 0.429 71 G N -1.427 107.405 108.800 0.053 0.000 2.280 71 G HA2 -0.141 3.821 3.960 0.003 0.000 0.277 71 G HA3 -0.141 3.821 3.960 0.003 0.000 0.277 71 G C -1.152 173.778 174.900 0.051 0.000 1.288 71 G CA -0.237 44.891 45.100 0.046 0.000 1.075 71 G HN 0.358 nan 8.290 nan 0.000 0.480 72 T N -1.613 112.968 114.554 0.046 0.000 2.841 72 T HA 0.701 5.053 4.350 0.003 0.000 0.283 72 T C -0.784 173.946 174.700 0.049 0.000 1.000 72 T CA -0.475 61.654 62.100 0.049 0.000 0.977 72 T CB 2.004 70.891 68.868 0.032 0.000 0.979 72 T HN 1.756 nan 8.240 nan 0.000 0.446 73 L N 1.982 123.246 121.223 0.067 0.000 2.385 73 L HA 0.712 5.054 4.340 0.003 0.000 0.273 73 L C -0.589 176.291 176.870 0.016 0.000 0.990 73 L CA -0.200 54.678 54.840 0.064 0.000 0.821 73 L CB 2.381 44.510 42.059 0.116 0.000 1.279 73 L HN 0.832 nan 8.230 nan 0.000 0.412 74 T N 4.800 119.349 114.554 -0.008 0.000 2.853 74 T HA 0.276 4.628 4.350 0.003 0.000 0.317 74 T C 1.173 175.851 174.700 -0.036 0.000 1.059 74 T CA -0.373 61.694 62.100 -0.056 0.000 0.954 74 T CB 0.843 69.684 68.868 -0.045 0.000 0.994 74 T HN 0.486 nan 8.240 nan 0.000 0.479 75 V N 3.605 123.482 119.914 -0.062 0.000 3.141 75 V HA 0.042 4.164 4.120 0.003 0.000 0.265 75 V C -1.627 174.462 176.094 -0.009 0.000 1.126 75 V CA 0.055 62.353 62.300 -0.004 0.000 1.141 75 V CB -1.533 30.313 31.823 0.038 0.000 0.743 75 V HN 0.567 nan 8.190 nan 0.000 0.492 76 P HA 0.096 nan 4.420 nan 0.000 0.232 76 P C 1.070 178.375 177.300 0.009 0.000 1.606 76 P CA 0.680 63.774 63.100 -0.010 0.000 1.105 76 P CB -0.745 30.943 31.700 -0.021 0.000 1.919 77 G N 3.411 112.224 108.800 0.022 0.000 2.064 77 G HA2 -0.197 3.765 3.960 0.003 0.000 0.243 77 G HA3 -0.197 3.765 3.960 0.003 0.000 0.243 77 G C -1.523 173.393 174.900 0.026 0.000 0.594 77 G CA -0.579 44.537 45.100 0.027 0.000 1.003 77 G HN 0.328 nan 8.290 nan 0.000 0.403 78 P HA 0.050 nan 4.420 nan 0.000 0.269 78 P C 0.624 177.935 177.300 0.019 0.000 1.376 78 P CA 0.120 63.230 63.100 0.017 0.000 0.775 78 P CB 0.068 31.775 31.700 0.013 0.000 1.345 79 E N 0.645 120.859 120.200 0.022 0.000 2.729 79 E HA -0.011 4.340 4.350 0.003 0.000 0.246 79 E C -0.560 176.051 176.600 0.017 0.000 0.984 79 E CA 0.326 56.738 56.400 0.021 0.000 0.951 79 E CB -0.086 29.626 29.700 0.021 0.000 0.914 79 E HN -0.139 nan 8.360 nan 0.000 0.509 80 S N 4.575 120.284 115.700 0.015 0.000 2.652 80 S HA 0.082 4.554 4.470 0.003 0.000 0.252 80 S C -1.021 173.586 174.600 0.011 0.000 1.219 80 S CA -0.806 57.401 58.200 0.012 0.000 1.151 80 S CB 0.821 64.028 63.200 0.012 0.000 1.080 80 S HN 0.565 nan 8.310 nan 0.000 0.481 81 E N 3.620 123.822 120.200 0.003 0.000 2.271 81 E HA 0.006 4.358 4.350 0.003 0.000 0.255 81 E C -0.437 176.161 176.600 -0.003 0.000 1.177 81 E CA 0.317 56.714 56.400 -0.005 0.000 0.946 81 E CB 0.130 29.814 29.700 -0.026 0.000 1.009 81 E HN 0.620 nan 8.360 nan 0.000 0.451 82 D N 4.163 124.569 120.400 0.011 0.000 2.493 82 D HA 0.187 4.829 4.640 0.003 0.000 0.235 82 D C 0.348 176.662 176.300 0.024 0.000 1.117 82 D CA -0.602 53.407 54.000 0.015 0.000 0.930 82 D CB 0.442 41.255 40.800 0.022 0.000 1.010 82 D HN 0.382 nan 8.370 nan 0.000 0.514 83 R N 0.302 120.803 120.500 0.001 0.000 2.762 83 R HA 0.789 5.131 4.340 0.003 0.000 0.271 83 R C -3.090 173.187 176.300 -0.038 0.000 1.038 83 R CA -1.128 54.968 56.100 -0.007 0.000 0.906 83 R CB 0.400 30.667 30.300 -0.054 0.000 1.259 83 R HN 0.087 nan 8.270 nan 0.000 0.457 84 P HA 0.581 nan 4.420 nan 0.000 0.299 84 P C -1.177 176.063 177.300 -0.101 0.000 1.329 84 P CA -0.994 62.072 63.100 -0.056 0.000 1.073 84 P CB 1.650 33.336 31.700 -0.023 0.000 1.510 85 I N -2.596 117.921 120.570 -0.089 0.000 2.730 85 I HA 0.769 4.941 4.170 0.003 0.000 0.298 85 I C -0.657 175.413 176.117 -0.078 0.000 1.089 85 I CA -1.500 59.733 61.300 -0.111 0.000 1.041 85 I CB 2.396 40.315 38.000 -0.135 0.000 1.235 85 I HN 0.298 nan 8.210 nan 0.000 0.423 86 A N 7.153 129.929 122.820 -0.074 0.000 2.910 86 A HA 0.792 5.114 4.320 0.003 0.000 0.316 86 A C -0.549 177.003 177.584 -0.054 0.000 1.493 86 A CA -0.228 51.782 52.037 -0.045 0.000 1.150 86 A CB -0.372 18.614 19.000 -0.023 0.000 1.159 86 A HN 0.667 nan 8.150 nan 0.000 0.526 87 L N 0.542 121.724 121.223 -0.068 0.000 2.465 87 L HA 0.902 5.243 4.340 0.003 0.000 0.257 87 L C -0.165 176.676 176.870 -0.049 0.000 0.988 87 L CA -0.581 54.204 54.840 -0.092 0.000 0.827 87 L CB 2.375 44.302 42.059 -0.220 0.000 1.397 87 L HN 0.574 nan 8.230 nan 0.000 0.410 88 A N 1.018 123.837 122.820 -0.002 0.000 2.608 88 A HA 0.797 5.119 4.320 0.003 0.000 0.292 88 A C -1.187 176.476 177.584 0.132 0.000 1.066 88 A CA -0.786 51.286 52.037 0.059 0.000 0.676 88 A CB 1.582 20.605 19.000 0.037 0.000 1.277 88 A HN 0.603 nan 8.150 nan 0.000 0.413 89 R N -0.015 120.566 120.500 0.135 0.000 2.644 89 R HA 0.285 4.626 4.340 0.003 0.000 0.265 89 R C 0.591 176.936 176.300 0.073 0.000 0.985 89 R CA 1.675 57.842 56.100 0.112 0.000 1.097 89 R CB 0.009 30.343 30.300 0.056 0.000 0.931 89 R HN 0.723 nan 8.270 nan 0.000 0.419 90 T N 0.093 114.675 114.554 0.047 0.000 3.192 90 T HA 0.582 4.934 4.350 0.003 0.000 0.295 90 T C -0.789 173.852 174.700 -0.099 0.000 0.947 90 T CA 0.228 62.334 62.100 0.010 0.000 0.916 90 T CB 0.723 69.639 68.868 0.080 0.000 1.169 90 T HN 0.746 nan 8.240 nan 0.000 0.540 91 A N 0.138 122.897 122.820 -0.102 0.000 2.529 91 A HA 0.460 4.782 4.320 0.003 0.000 0.300 91 A C 0.020 177.550 177.584 -0.090 0.000 0.942 91 A CA -0.620 51.319 52.037 -0.163 0.000 0.614 91 A CB -0.216 18.556 19.000 -0.380 0.000 1.367 91 A HN 0.017 nan 8.150 nan 0.000 0.443 92 V N 0.556 120.424 119.914 -0.077 0.000 3.461 92 V HA 0.107 4.229 4.120 0.003 0.000 0.267 92 V C 1.054 177.136 176.094 -0.020 0.000 1.186 92 V CA 1.598 63.875 62.300 -0.039 0.000 1.154 92 V CB 0.143 31.947 31.823 -0.030 0.000 0.802 92 V HN 0.666 nan 8.190 nan 0.000 0.474 93 S N 1.021 116.718 115.700 -0.004 0.000 2.464 93 S HA 0.213 4.685 4.470 0.003 0.000 0.313 93 S C 1.177 175.813 174.600 0.059 0.000 1.078 93 S CA -0.380 57.846 58.200 0.042 0.000 1.096 93 S CB 0.762 64.013 63.200 0.085 0.000 1.032 93 S HN 0.332 nan 8.310 nan 0.000 0.498 94 E N 3.003 123.204 120.200 0.001 0.000 2.355 94 E HA -0.215 4.137 4.350 0.003 0.000 0.209 94 E C 1.923 178.482 176.600 -0.069 0.000 1.050 94 E CA 1.375 57.742 56.400 -0.056 0.000 0.843 94 E CB -0.265 29.419 29.700 -0.027 0.000 0.742 94 E HN 0.827 nan 8.360 nan 0.000 0.489 95 G N -0.870 107.923 108.800 -0.012 0.000 2.484 95 G HA2 -0.149 3.813 3.960 0.003 0.000 0.218 95 G HA3 -0.149 3.813 3.960 0.003 0.000 0.218 95 G C 0.487 175.325 174.900 -0.104 0.000 1.130 95 G CA -0.321 44.745 45.100 -0.057 0.000 0.784 95 G HN 0.093 nan 8.290 nan 0.000 0.543 96 F N 1.613 121.494 119.950 -0.114 0.000 2.484 96 F HA 0.328 4.857 4.527 0.003 0.000 0.360 96 F C -1.603 174.125 175.800 -0.121 0.000 1.101 96 F CA -1.972 55.972 58.000 -0.093 0.000 1.251 96 F CB 0.992 39.947 39.000 -0.075 0.000 1.132 96 F HN -0.089 nan 8.300 nan 0.000 0.570 97 P HA 0.062 nan 4.420 nan 0.000 0.268 97 P C -1.486 175.972 177.300 0.263 0.000 1.204 97 P CA 0.102 63.301 63.100 0.165 0.000 0.768 97 P CB 0.103 31.873 31.700 0.117 0.000 0.842 98 H N 1.148 120.264 119.070 0.077 0.000 2.866 98 H HA 0.685 5.243 4.556 0.003 0.000 0.287 98 H C 0.058 175.416 175.328 0.050 0.000 1.106 98 H CA -1.570 54.517 56.048 0.065 0.000 1.396 98 H CB 0.501 30.295 29.762 0.054 0.000 1.469 98 H HN 0.499 nan 8.280 nan 0.000 0.500 99 A N 3.819 126.723 122.820 0.140 0.000 2.674 99 A HA -0.134 4.188 4.320 0.003 0.000 0.233 99 A C -2.387 175.219 177.584 0.038 0.000 1.677 99 A CA -0.250 51.834 52.037 0.078 0.000 1.741 99 A CB -0.520 18.520 19.000 0.068 0.000 1.184 99 A HN 0.626 nan 8.150 nan 0.000 0.536 100 P HA 0.366 nan 4.420 nan 0.000 0.294 100 P C -0.401 176.918 177.300 0.031 0.000 1.294 100 P CA -0.263 62.860 63.100 0.037 0.000 0.827 100 P CB 1.170 32.922 31.700 0.087 0.000 0.992 101 T N 2.113 116.676 114.554 0.014 0.000 4.313 101 T HA 0.482 4.834 4.350 0.003 0.000 0.272 101 T C 0.564 175.278 174.700 0.023 0.000 1.298 101 T CA -0.058 62.052 62.100 0.017 0.000 1.124 101 T CB -1.276 67.596 68.868 0.007 0.000 1.352 101 T HN 0.832 nan 8.240 nan 0.000 1.013 102 G N 2.675 111.495 108.800 0.034 0.000 3.039 102 G HA2 -0.002 3.960 3.960 0.003 0.000 0.686 102 G HA3 -0.002 3.960 3.960 0.003 0.000 0.686 102 G C -0.464 174.468 174.900 0.053 0.000 1.066 102 G CA -0.706 44.418 45.100 0.040 0.000 0.774 102 G HN 0.960 nan 8.290 nan 0.000 0.591 103 D N 3.170 123.612 120.400 0.069 0.000 3.888 103 D HA -0.060 4.582 4.640 0.003 0.000 0.110 103 D C 0.199 176.546 176.300 0.080 0.000 0.927 103 D CA 0.943 55.000 54.000 0.094 0.000 0.508 103 D CB 0.866 41.720 40.800 0.090 0.000 1.015 103 D HN 0.308 nan 8.370 nan 0.000 0.499 104 P HA -0.201 nan 4.420 nan 0.000 0.200 104 P C 1.785 179.096 177.300 0.018 0.000 1.186 104 P CA 0.910 64.007 63.100 -0.005 0.000 0.896 104 P CB -0.142 31.467 31.700 -0.152 0.000 0.729 105 M N -0.890 118.711 119.600 0.000 0.000 2.211 105 M HA -0.292 4.190 4.480 0.003 0.000 0.244 105 M C 2.076 178.580 176.300 0.339 0.000 1.077 105 M CA 2.377 57.770 55.300 0.155 0.000 1.053 105 M CB -1.122 31.509 32.600 0.051 0.000 1.347 105 M HN -0.052 nan 8.290 nan 0.000 0.395 106 K N 0.346 120.883 120.400 0.227 0.000 2.148 106 K HA -0.122 4.200 4.320 0.003 0.000 0.204 106 K C 0.867 177.545 176.600 0.130 0.000 1.050 106 K CA 1.625 58.004 56.287 0.154 0.000 0.942 106 K CB -0.055 32.512 32.500 0.111 0.000 0.724 106 K HN 0.581 nan 8.250 nan 0.000 0.446 107 D N -2.144 118.326 120.400 0.117 0.000 2.503 107 D HA 0.207 4.849 4.640 0.003 0.000 0.218 107 D C -0.064 176.252 176.300 0.028 0.000 1.183 107 D CA 0.034 54.093 54.000 0.099 0.000 0.827 107 D CB 0.070 40.900 40.800 0.049 0.000 1.034 107 D HN 0.068 nan 8.370 nan 0.000 0.510 108 G N 0.915 109.732 108.800 0.029 0.000 2.666 108 G HA2 0.131 4.093 3.960 0.003 0.000 0.185 108 G HA3 0.131 4.093 3.960 0.003 0.000 0.185 108 G C -0.138 174.635 174.900 -0.211 0.000 0.483 108 G CA 0.156 45.203 45.100 -0.090 0.000 0.902 108 G HN 1.037 nan 8.290 nan 0.000 0.380 109 V N 0.646 120.449 119.914 -0.185 0.000 2.924 109 V HA 1.030 5.151 4.120 0.003 0.000 0.300 109 V C 0.813 176.796 176.094 -0.185 0.000 1.227 109 V CA 0.189 62.384 62.300 -0.176 0.000 0.954 109 V CB 1.265 33.011 31.823 -0.127 0.000 1.055 109 V HN 2.985 nan 8.190 nan 0.000 0.429 110 G N 3.613 112.327 108.800 -0.144 0.000 2.627 110 G HA2 0.006 3.968 3.960 0.003 0.000 0.214 110 G HA3 0.006 3.968 3.960 0.003 0.000 0.214 110 G C -2.747 172.061 174.900 -0.155 0.000 1.331 110 G CA -0.255 44.779 45.100 -0.110 0.000 0.891 110 G HN 1.164 nan 8.290 nan 0.000 0.539 111 P HA 0.465 nan 4.420 nan 0.000 0.252 111 P C 0.127 177.324 177.300 -0.173 0.000 1.694 111 P CA 1.237 64.281 63.100 -0.093 0.000 1.163 111 P CB 0.128 31.833 31.700 0.007 0.000 1.934 112 A N 0.549 123.274 122.820 -0.158 0.000 2.263 112 A HA 0.113 4.434 4.320 0.003 0.000 0.224 112 A C 0.149 177.696 177.584 -0.062 0.000 2.879 112 A CA -0.332 51.630 52.037 -0.125 0.000 1.767 112 A CB -0.953 17.909 19.000 -0.230 0.000 0.207 112 A HN 0.358 nan 8.150 nan 0.000 0.702 113 S N 1.313 116.966 115.700 -0.078 0.000 2.525 113 S HA 0.773 5.245 4.470 0.003 0.000 0.290 113 S C 0.195 174.788 174.600 -0.011 0.000 1.152 113 S CA -0.345 57.779 58.200 -0.126 0.000 1.072 113 S CB 0.610 63.690 63.200 -0.200 0.000 1.027 113 S HN 0.836 nan 8.310 nan 0.000 0.500 114 W N 2.608 123.895 121.300 -0.022 0.000 2.848 114 W HA 0.856 5.518 4.660 0.003 0.000 0.396 114 W C -1.072 175.437 176.519 -0.017 0.000 1.553 114 W CA -0.995 56.340 57.345 -0.016 0.000 1.488 114 W CB 0.092 29.546 29.460 -0.010 0.000 1.732 114 W HN 0.483 nan 8.180 nan 0.000 0.681 115 V N 0.370 120.576 119.914 0.487 0.000 3.023 115 V HA 0.474 4.596 4.120 0.003 0.000 0.294 115 V C -0.182 176.134 176.094 0.370 0.000 1.324 115 V CA -0.789 61.681 62.300 0.284 0.000 0.979 115 V CB 1.377 33.250 31.823 0.083 0.000 1.093 115 V HN 0.965 nan 8.190 nan 0.000 0.434 116 A N 4.714 127.720 122.820 0.310 0.000 2.586 116 A HA 0.602 4.924 4.320 0.003 0.000 0.231 116 A C 0.230 177.891 177.584 0.129 0.000 1.055 116 A CA 0.691 52.860 52.037 0.221 0.000 0.756 116 A CB -0.001 19.096 19.000 0.161 0.000 0.988 116 A HN 1.022 nan 8.150 nan 0.000 0.509 117 R N 1.221 121.773 120.500 0.088 0.000 2.983 117 R HA 0.202 4.544 4.340 0.003 0.000 0.290 117 R C -0.804 175.519 176.300 0.038 0.000 1.327 117 R CA -0.457 55.678 56.100 0.058 0.000 1.062 117 R CB 0.346 30.679 30.300 0.056 0.000 1.307 117 R HN 0.882 nan 8.270 nan 0.000 0.389 118 R N 2.434 122.957 120.500 0.037 0.000 4.209 118 R HA -0.215 4.127 4.340 0.003 0.000 0.120 118 R C -0.378 175.935 176.300 0.022 0.000 0.331 118 R CA 0.803 56.922 56.100 0.031 0.000 0.776 118 R CB -0.278 30.042 30.300 0.034 0.000 1.228 118 R HN 0.533 nan 8.270 nan 0.000 0.322 119 D N 3.327 123.735 120.400 0.014 0.000 2.864 119 D HA -0.058 4.584 4.640 0.003 0.000 0.220 119 D C -0.638 175.665 176.300 0.005 0.000 1.053 119 D CA 0.823 54.822 54.000 -0.001 0.000 1.360 119 D CB 0.101 40.896 40.800 -0.009 0.000 1.162 119 D HN 0.196 nan 8.370 nan 0.000 0.454 120 L N 1.298 122.530 121.223 0.015 0.000 2.513 120 L HA 0.381 4.723 4.340 0.003 0.000 0.261 120 L C -2.234 174.658 176.870 0.037 0.000 0.945 120 L CA -1.938 52.918 54.840 0.026 0.000 0.848 120 L CB 1.605 43.686 42.059 0.037 0.000 1.334 120 L HN -0.112 nan 8.230 nan 0.000 0.407 121 P HA -0.068 nan 4.420 nan 0.000 0.266 121 P C -0.150 177.198 177.300 0.079 0.000 1.180 121 P CA 0.231 63.366 63.100 0.058 0.000 0.765 121 P CB 0.632 32.374 31.700 0.069 0.000 0.806 122 E N 2.615 122.859 120.200 0.073 0.000 2.413 122 E HA 0.060 4.412 4.350 0.003 0.000 0.263 122 E C -0.684 175.994 176.600 0.130 0.000 1.015 122 E CA -0.457 55.989 56.400 0.075 0.000 0.916 122 E CB 0.065 29.791 29.700 0.044 0.000 0.947 122 E HN 0.100 nan 8.360 nan 0.000 0.440 123 L N 4.246 125.537 121.223 0.113 0.000 2.559 123 L HA 0.114 4.456 4.340 0.003 0.000 0.274 123 L C 0.289 177.254 176.870 0.159 0.000 1.205 123 L CA 0.814 55.731 54.840 0.128 0.000 0.907 123 L CB -0.257 41.628 42.059 -0.290 0.000 1.153 123 L HN 0.665 nan 8.230 nan 0.000 0.490 124 D N 1.424 122.099 120.400 0.458 0.000 2.440 124 D HA 0.475 5.117 4.640 0.003 0.000 0.258 124 D C 1.184 177.598 176.300 0.190 0.000 1.092 124 D CA 0.083 54.215 54.000 0.220 0.000 1.016 124 D CB 1.582 42.495 40.800 0.190 0.000 1.141 124 D HN 0.440 nan 8.370 nan 0.000 0.552 125 G N -0.695 108.115 108.800 0.016 0.000 2.421 125 G HA2 -0.136 3.826 3.960 0.003 0.000 0.216 125 G HA3 -0.136 3.826 3.960 0.003 0.000 0.216 125 G C 0.509 175.465 174.900 0.093 0.000 1.171 125 G CA 0.857 45.934 45.100 -0.040 0.000 0.775 125 G HN 0.601 nan 8.290 nan 0.000 0.543 126 H N -1.238 117.806 119.070 -0.044 0.000 2.505 126 H HA 0.381 4.939 4.556 0.003 0.000 0.355 126 H C 1.746 176.967 175.328 -0.178 0.000 1.179 126 H CA -0.512 55.406 56.048 -0.217 0.000 1.343 126 H CB 1.511 30.822 29.762 -0.752 0.000 1.501 126 H HN 0.134 nan 8.280 nan 0.000 0.569 127 G N 0.531 109.280 108.800 -0.085 0.000 2.527 127 G HA2 -0.182 3.780 3.960 0.003 0.000 0.219 127 G HA3 -0.182 3.780 3.960 0.003 0.000 0.219 127 G C 0.275 175.137 174.900 -0.064 0.000 1.117 127 G CA 0.340 45.280 45.100 -0.265 0.000 0.759 127 G HN 0.694 nan 8.290 nan 0.000 0.556 128 H N -0.238 118.829 119.070 -0.005 0.000 2.815 128 H HA 0.067 4.626 4.556 0.004 0.000 0.389 128 H C 0.128 175.484 175.328 0.048 0.000 1.585 128 H CA -0.320 55.750 56.048 0.038 0.000 1.472 128 H CB 0.256 30.083 29.762 0.108 0.000 1.519 128 H HN 0.171 nan 8.280 nan 0.000 0.603 129 N N -0.055 118.774 118.700 0.215 0.000 2.463 129 N HA 0.082 4.824 4.740 0.003 0.000 0.270 129 N C 0.674 176.288 175.510 0.173 0.000 1.205 129 N CA -0.462 52.683 53.050 0.158 0.000 0.974 129 N CB 1.616 40.178 38.487 0.125 0.000 1.197 129 N HN 0.479 nan 8.380 nan 0.000 0.504 130 K N 0.949 121.436 120.400 0.147 0.000 2.564 130 K HA 0.315 4.637 4.320 0.003 0.000 0.204 130 K C -0.158 176.521 176.600 0.131 0.000 1.073 130 K CA -0.160 56.202 56.287 0.125 0.000 1.137 130 K CB -0.037 32.519 32.500 0.094 0.000 1.490 130 K HN 0.424 nan 8.250 nan 0.000 0.466 131 I N 2.773 123.424 120.570 0.135 0.000 2.845 131 I HA -0.070 4.102 4.170 0.003 0.000 0.290 131 I C -0.054 176.262 176.117 0.332 0.000 1.202 131 I CA 0.724 62.143 61.300 0.198 0.000 1.406 131 I CB -0.025 38.062 38.000 0.144 0.000 1.383 131 I HN 0.310 nan 8.210 nan 0.000 0.549 132 K N 7.780 128.384 120.400 0.339 0.000 2.513 132 K HA 0.421 4.743 4.320 0.003 0.000 0.251 132 K C -2.663 173.961 176.600 0.040 0.000 0.939 132 K CA -1.855 54.568 56.287 0.226 0.000 0.793 132 K CB 2.460 35.034 32.500 0.124 0.000 1.241 132 K HN 0.100 nan 8.250 nan 0.000 0.431 133 P HA -0.060 nan 4.420 nan 0.000 0.260 133 P C 0.368 177.540 177.300 -0.212 0.000 1.185 133 P CA 0.140 62.865 63.100 -0.626 0.000 0.763 133 P CB 0.453 31.643 31.700 -0.850 0.000 0.776 134 M N 5.560 125.103 119.600 -0.094 0.000 2.146 134 M HA -0.262 4.220 4.480 0.003 0.000 0.256 134 M C 1.412 177.724 176.300 0.020 0.000 1.075 134 M CA 1.860 57.171 55.300 0.018 0.000 1.082 134 M CB -0.657 31.971 32.600 0.046 0.000 1.355 134 M HN 0.112 nan 8.290 nan 0.000 0.402 135 K N -0.206 120.160 120.400 -0.056 0.000 2.632 135 K HA 0.128 4.450 4.320 0.003 0.000 0.196 135 K C -0.455 176.111 176.600 -0.056 0.000 1.023 135 K CA 0.768 57.023 56.287 -0.055 0.000 1.098 135 K CB -0.361 32.079 32.500 -0.100 0.000 0.862 135 K HN 0.458 nan 8.250 nan 0.000 0.504 136 A N 0.261 123.064 122.820 -0.029 0.000 3.214 136 A HA 0.533 4.855 4.320 0.003 0.000 0.203 136 A C -0.878 176.737 177.584 0.051 0.000 0.960 136 A CA -0.113 51.914 52.037 -0.018 0.000 1.113 136 A CB 0.528 19.485 19.000 -0.073 0.000 1.280 136 A HN 0.203 nan 8.150 nan 0.000 0.573 137 A N -0.437 122.451 122.820 0.113 0.000 2.594 137 A HA 0.739 5.061 4.320 0.003 0.000 0.296 137 A C 0.357 177.990 177.584 0.080 0.000 1.061 137 A CA 0.008 52.163 52.037 0.196 0.000 0.689 137 A CB 0.192 19.484 19.000 0.487 0.000 1.280 137 A HN 1.863 nan 8.150 nan 0.000 0.406 138 A N 0.669 123.462 122.820 -0.044 0.000 3.607 138 A HA 0.405 4.727 4.320 0.003 0.000 0.277 138 A C 1.791 179.185 177.584 -0.318 0.000 2.232 138 A CA 1.677 53.611 52.037 -0.172 0.000 1.491 138 A CB -1.644 17.249 19.000 -0.178 0.000 0.720 138 A HN 2.884 nan 8.150 nan 0.000 0.551 139 G N -1.166 107.511 108.800 -0.205 0.000 2.176 139 G HA2 -0.230 3.732 3.960 0.003 0.000 0.232 139 G HA3 -0.230 3.732 3.960 0.003 0.000 0.232 139 G C 0.031 174.883 174.900 -0.081 0.000 0.986 139 G CA -0.131 44.862 45.100 -0.177 0.000 0.643 139 G HN 0.546 nan 8.290 nan 0.000 0.522 140 F N 3.106 123.121 119.950 0.108 0.000 2.623 140 F HA 0.419 4.948 4.527 0.003 0.000 0.383 140 F C 1.283 177.210 175.800 0.210 0.000 1.077 140 F CA 0.679 58.768 58.000 0.148 0.000 1.268 140 F CB 0.316 39.371 39.000 0.091 0.000 1.053 140 F HN 0.453 nan 8.300 nan 0.000 0.571 141 H N 1.973 121.155 119.070 0.186 0.000 3.277 141 H HA 0.318 4.875 4.556 0.003 0.000 0.329 141 H C -1.342 174.038 175.328 0.088 0.000 1.034 141 H CA -1.081 55.033 56.048 0.110 0.000 1.530 141 H CB 0.098 29.895 29.762 0.059 0.000 1.837 141 H HN 0.524 nan 8.280 nan 0.000 0.493 142 V N 4.010 123.905 119.914 -0.032 0.000 2.450 142 V HA 0.138 4.260 4.120 0.003 0.000 0.281 142 V C 0.312 176.363 176.094 -0.072 0.000 1.019 142 V CA 0.567 62.811 62.300 -0.093 0.000 1.062 142 V CB 0.341 32.157 31.823 -0.012 0.000 0.979 142 V HN 0.921 nan 8.190 nan 0.000 0.477 143 S N 5.449 121.067 115.700 -0.137 0.000 2.229 143 S HA 0.307 4.779 4.470 0.003 0.000 0.221 143 S C 1.747 176.358 174.600 0.019 0.000 1.316 143 S CA 0.245 58.439 58.200 -0.009 0.000 1.002 143 S CB -0.083 63.111 63.200 -0.011 0.000 0.854 143 S HN 1.310 nan 8.310 nan 0.000 0.451 144 A N 0.104 122.939 122.820 0.024 0.000 2.272 144 A HA 0.201 4.523 4.320 0.003 0.000 0.213 144 A C 0.976 178.567 177.584 0.013 0.000 1.183 144 A CA 1.034 53.084 52.037 0.022 0.000 0.719 144 A CB -1.149 17.863 19.000 0.021 0.000 0.771 144 A HN 0.602 nan 8.150 nan 0.000 0.484 145 G N -0.161 108.641 108.800 0.004 0.000 2.343 145 G HA2 0.457 4.419 3.960 0.003 0.000 0.319 145 G HA3 0.457 4.419 3.960 0.003 0.000 0.319 145 G C -0.103 174.801 174.900 0.006 0.000 1.126 145 G CA -0.823 44.279 45.100 0.003 0.000 0.889 145 G HN 0.397 nan 8.290 nan 0.000 0.457 146 K N 2.087 122.493 120.400 0.010 0.000 4.389 146 K HA -0.218 4.104 4.320 0.003 0.000 0.248 146 K C 0.415 177.026 176.600 0.018 0.000 0.791 146 K CA 0.314 56.610 56.287 0.014 0.000 0.861 146 K CB -1.096 31.413 32.500 0.014 0.000 2.068 146 K HN 0.590 nan 8.250 nan 0.000 0.382 147 N N 1.971 120.684 118.700 0.021 0.000 2.411 147 N HA 0.084 4.826 4.740 0.003 0.000 0.259 147 N C -1.713 173.816 175.510 0.033 0.000 1.103 147 N CA -1.682 51.385 53.050 0.028 0.000 0.954 147 N CB 1.006 39.512 38.487 0.032 0.000 1.085 147 N HN 0.185 nan 8.380 nan 0.000 0.485 148 P HA -0.022 nan 4.420 nan 0.000 0.250 148 P C 1.425 178.749 177.300 0.041 0.000 1.239 148 P CA 0.136 63.261 63.100 0.041 0.000 0.756 148 P CB 0.196 31.926 31.700 0.051 0.000 1.013 149 I N 0.195 120.788 120.570 0.038 0.000 2.194 149 I HA -0.188 3.984 4.170 0.003 0.000 0.246 149 I C 2.068 178.199 176.117 0.024 0.000 1.093 149 I CA 2.041 63.361 61.300 0.033 0.000 1.355 149 I CB -0.787 37.233 38.000 0.032 0.000 1.046 149 I HN 0.092 nan 8.210 nan 0.000 0.413 150 G N 1.038 109.850 108.800 0.020 0.000 3.371 150 G HA2 0.414 4.376 3.960 0.003 0.000 0.248 150 G HA3 0.414 4.376 3.960 0.003 0.000 0.248 150 G C 0.163 175.070 174.900 0.012 0.000 1.161 150 G CA -0.221 44.887 45.100 0.014 0.000 0.796 150 G HN 0.264 nan 8.290 nan 0.000 0.539 151 L N -2.815 118.417 121.223 0.016 0.000 2.354 151 L HA 0.718 5.060 4.340 0.003 0.000 0.269 151 L C -3.023 173.854 176.870 0.011 0.000 1.005 151 L CA -2.904 51.944 54.840 0.013 0.000 0.819 151 L CB 1.852 43.922 42.059 0.019 0.000 1.311 151 L HN -0.338 nan 8.230 nan 0.000 0.423 152 P HA 0.124 nan 4.420 nan 0.000 0.271 152 P C -0.288 177.011 177.300 -0.002 0.000 1.233 152 P CA -0.288 62.805 63.100 -0.012 0.000 0.764 152 P CB 0.938 32.626 31.700 -0.020 0.000 0.825 153 V N 2.766 122.677 119.914 -0.005 0.000 2.686 153 V HA 0.552 4.674 4.120 0.003 0.000 0.295 153 V C 0.001 176.100 176.094 0.010 0.000 1.055 153 V CA -0.194 62.127 62.300 0.035 0.000 1.050 153 V CB 0.917 32.782 31.823 0.072 0.000 0.984 153 V HN 0.568 nan 8.190 nan 0.000 0.482 154 R N 3.886 124.433 120.500 0.079 0.000 2.548 154 R HA 0.610 4.952 4.340 0.003 0.000 0.280 154 R C -0.146 176.244 176.300 0.151 0.000 1.061 154 R CA 0.226 56.363 56.100 0.061 0.000 0.915 154 R CB 1.587 31.863 30.300 -0.040 0.000 1.210 154 R HN 1.012 nan 8.270 nan 0.000 0.442 155 G N 1.073 110.031 108.800 0.265 0.000 2.574 155 G HA2 0.241 4.203 3.960 0.003 0.000 0.248 155 G HA3 0.241 4.203 3.960 0.003 0.000 0.248 155 G C 0.853 175.840 174.900 0.144 0.000 1.422 155 G CA -0.081 45.178 45.100 0.265 0.000 1.051 155 G HN 0.734 nan 8.290 nan 0.000 0.560 156 C N -0.368 119.026 119.300 0.158 0.000 2.386 156 C HA -0.054 4.407 4.460 0.003 0.000 0.279 156 C C 2.494 177.543 174.990 0.099 0.000 1.208 156 C CA 1.442 60.550 59.018 0.151 0.000 1.747 156 C CB -1.033 26.778 27.740 0.117 0.000 2.046 156 C HN 0.747 nan 8.230 nan 0.000 0.453 157 D N 0.376 120.826 120.400 0.083 0.000 2.036 157 D HA 0.135 4.777 4.640 0.003 0.000 0.236 157 D C 0.317 176.640 176.300 0.038 0.000 0.976 157 D CA 1.033 55.068 54.000 0.059 0.000 0.918 157 D CB -0.382 40.454 40.800 0.060 0.000 1.094 157 D HN 0.368 nan 8.370 nan 0.000 0.459 158 L N -1.356 119.891 121.223 0.039 0.000 2.286 158 L HA 0.490 4.832 4.340 0.003 0.000 0.265 158 L C -0.123 176.751 176.870 0.007 0.000 1.012 158 L CA -0.997 53.853 54.840 0.016 0.000 0.818 158 L CB 0.761 42.828 42.059 0.014 0.000 1.337 158 L HN 0.141 nan 8.230 nan 0.000 0.438 159 E N 0.976 121.167 120.200 -0.014 0.000 2.368 159 E HA 0.270 4.622 4.350 0.003 0.000 0.283 159 E C -0.567 176.009 176.600 -0.040 0.000 1.476 159 E CA -0.116 56.266 56.400 -0.030 0.000 1.786 159 E CB -0.064 29.617 29.700 -0.032 0.000 1.518 159 E HN 0.528 nan 8.360 nan 0.000 0.456 160 I N 1.117 121.663 120.570 -0.040 0.000 3.283 160 I HA 0.384 4.556 4.170 0.003 0.000 0.342 160 I C 0.130 176.199 176.117 -0.079 0.000 1.510 160 I CA -0.608 60.665 61.300 -0.045 0.000 1.006 160 I CB 0.146 38.134 38.000 -0.020 0.000 1.596 160 I HN 0.336 nan 8.210 nan 0.000 0.509 161 A N 0.980 123.710 122.820 -0.149 0.000 3.306 161 A HA 0.645 4.967 4.320 0.003 0.000 0.236 161 A C 0.371 177.738 177.584 -0.361 0.000 1.182 161 A CA -0.119 51.751 52.037 -0.278 0.000 1.024 161 A CB -0.254 18.502 19.000 -0.407 0.000 1.384 161 A HN 0.410 nan 8.150 nan 0.000 0.751 162 G N 0.977 109.659 108.800 -0.197 0.000 4.101 162 G HA2 0.403 4.365 3.960 0.003 0.000 0.262 162 G HA3 0.403 4.365 3.960 0.003 0.000 0.262 162 G C -0.683 174.165 174.900 -0.085 0.000 1.181 162 G CA -0.370 44.635 45.100 -0.159 0.000 0.640 162 G HN 0.129 nan 8.290 nan 0.000 0.467 163 K N 1.961 122.316 120.400 -0.076 0.000 2.266 163 K HA 0.326 4.648 4.320 0.003 0.000 0.274 163 K C 0.600 177.188 176.600 -0.021 0.000 1.090 163 K CA -0.368 55.896 56.287 -0.039 0.000 0.925 163 K CB 2.051 34.531 32.500 -0.034 0.000 1.225 163 K HN 0.380 nan 8.250 nan 0.000 0.458 164 V N 0.745 120.657 119.914 -0.003 0.000 2.686 164 V HA 0.192 4.314 4.120 0.003 0.000 0.295 164 V C 0.970 177.077 176.094 0.021 0.000 1.055 164 V CA -0.487 61.827 62.300 0.023 0.000 1.050 164 V CB 1.217 33.061 31.823 0.034 0.000 0.984 164 V HN 0.409 nan 8.190 nan 0.000 0.482 165 V N 2.035 121.968 119.914 0.031 0.000 3.054 165 V HA 0.339 4.461 4.120 0.003 0.000 0.227 165 V C 0.151 176.256 176.094 0.018 0.000 1.252 165 V CA 1.220 63.529 62.300 0.015 0.000 1.279 165 V CB 0.576 32.399 31.823 0.001 0.000 1.118 165 V HN 1.110 nan 8.190 nan 0.000 0.504 166 D N -1.446 118.973 120.400 0.031 0.000 2.753 166 D HA 0.432 5.074 4.640 0.003 0.000 0.224 166 D C -0.885 175.468 176.300 0.087 0.000 1.213 166 D CA -0.466 53.551 54.000 0.028 0.000 0.833 166 D CB 1.520 42.298 40.800 -0.035 0.000 1.607 166 D HN 0.141 nan 8.370 nan 0.000 0.463 167 I N 1.454 122.081 120.570 0.095 0.000 2.882 167 I HA 0.234 4.406 4.170 0.003 0.000 0.286 167 I C -0.326 175.920 176.117 0.215 0.000 1.139 167 I CA -0.340 61.054 61.300 0.156 0.000 1.379 167 I CB 0.717 38.782 38.000 0.109 0.000 1.410 167 I HN 0.321 nan 8.210 nan 0.000 0.594 168 W N 6.404 127.754 121.300 0.084 0.000 2.543 168 W HA 0.531 5.192 4.660 0.003 0.000 0.318 168 W C -1.201 175.369 176.519 0.085 0.000 1.002 168 W CA -0.897 56.501 57.345 0.088 0.000 1.302 168 W CB 1.206 30.736 29.460 0.116 0.000 1.299 168 W HN 0.181 nan 8.180 nan 0.000 0.424 169 V N 2.077 122.152 119.914 0.269 0.000 2.732 169 V HA 0.483 4.605 4.120 0.003 0.000 0.310 169 V C 0.011 176.117 176.094 0.019 0.000 1.053 169 V CA -0.807 61.519 62.300 0.043 0.000 0.957 169 V CB 2.062 33.767 31.823 -0.196 0.000 1.018 169 V HN 0.462 nan 8.190 nan 0.000 0.452 170 D N 1.692 122.065 120.400 -0.045 0.000 2.325 170 D HA 0.191 4.833 4.640 0.003 0.000 0.251 170 D C 0.754 176.968 176.300 -0.144 0.000 1.196 170 D CA -0.236 53.736 54.000 -0.047 0.000 0.866 170 D CB 1.520 42.298 40.800 -0.037 0.000 1.101 170 D HN 0.446 nan 8.370 nan 0.000 0.476 171 I N 6.878 127.390 120.570 -0.096 0.000 2.142 171 I HA -0.119 4.053 4.170 0.003 0.000 0.240 171 I C -0.833 175.338 176.117 0.089 0.000 1.078 171 I CA 0.611 61.877 61.300 -0.055 0.000 1.343 171 I CB -1.638 36.457 38.000 0.159 0.000 1.046 171 I HN 0.473 nan 8.210 nan 0.000 0.405 172 P HA -0.094 nan 4.420 nan 0.000 0.208 172 P C -0.211 177.115 177.300 0.044 0.000 1.203 172 P CA 0.798 63.935 63.100 0.062 0.000 0.920 172 P CB -0.205 31.506 31.700 0.018 0.000 0.769 173 E N 1.161 121.367 120.200 0.009 0.000 2.341 173 E HA 0.010 4.362 4.350 0.003 0.000 0.256 173 E C -0.200 176.393 176.600 -0.012 0.000 1.125 173 E CA 0.156 56.555 56.400 -0.002 0.000 0.939 173 E CB -0.624 29.064 29.700 -0.020 0.000 0.991 173 E HN 0.327 nan 8.360 nan 0.000 0.458 174 Q N 3.952 123.759 119.800 0.012 0.000 2.641 174 Q HA 0.170 4.512 4.340 0.003 0.000 0.225 174 Q C -0.377 175.608 176.000 -0.026 0.000 1.309 174 Q CA 0.536 56.338 55.803 -0.001 0.000 0.935 174 Q CB 0.022 28.814 28.738 0.090 0.000 1.557 174 Q HN 0.471 nan 8.270 nan 0.000 0.563 175 M N 0.680 120.245 119.600 -0.058 0.000 2.446 175 M HA 0.456 4.937 4.480 0.003 0.000 0.294 175 M C -0.868 175.396 176.300 -0.059 0.000 1.158 175 M CA -0.813 54.456 55.300 -0.053 0.000 0.899 175 M CB 2.226 34.793 32.600 -0.055 0.000 1.687 175 M HN 0.373 nan 8.290 nan 0.000 0.455 176 A N 2.431 125.227 122.820 -0.040 0.000 2.671 176 A HA 0.267 4.589 4.320 0.003 0.000 0.306 176 A C 0.777 178.340 177.584 -0.035 0.000 1.473 176 A CA -0.080 51.952 52.037 -0.009 0.000 1.155 176 A CB -0.389 18.617 19.000 0.012 0.000 1.123 176 A HN 0.981 nan 8.150 nan 0.000 0.545 177 R N 0.963 121.431 120.500 -0.052 0.000 2.313 177 R HA 0.244 4.586 4.340 0.003 0.000 0.199 177 R C -1.141 174.911 176.300 -0.413 0.000 0.958 177 R CA 0.583 56.544 56.100 -0.232 0.000 1.047 177 R CB 0.020 30.167 30.300 -0.255 0.000 0.955 177 R HN 0.595 nan 8.270 nan 0.000 0.481 178 F N -1.041 118.917 119.950 0.013 0.000 2.672 178 F HA 0.298 4.826 4.527 0.003 0.000 0.311 178 F C -1.154 174.717 175.800 0.119 0.000 1.113 178 F CA -1.012 57.002 58.000 0.024 0.000 0.996 178 F CB 1.325 40.276 39.000 -0.081 0.000 1.286 178 F HN -0.313 nan 8.300 nan 0.000 0.441 179 L N 2.180 123.616 121.223 0.355 0.000 2.329 179 L HA 0.476 4.818 4.340 0.003 0.000 0.279 179 L C -0.335 176.700 176.870 0.276 0.000 1.014 179 L CA -0.783 54.212 54.840 0.257 0.000 0.814 179 L CB 1.756 43.923 42.059 0.180 0.000 1.257 179 L HN 0.573 nan 8.230 nan 0.000 0.424 180 E N 1.890 122.235 120.200 0.242 0.000 2.146 180 E HA 0.471 4.822 4.350 0.003 0.000 0.282 180 E C -0.972 175.710 176.600 0.137 0.000 0.989 180 E CA -0.590 55.942 56.400 0.219 0.000 0.799 180 E CB 1.267 31.094 29.700 0.212 0.000 1.088 180 E HN 0.425 nan 8.360 nan 0.000 0.397 181 V N 2.386 122.376 119.914 0.126 0.000 2.294 181 V HA 0.330 4.452 4.120 0.003 0.000 0.272 181 V C -0.023 176.085 176.094 0.024 0.000 1.027 181 V CA -0.760 61.577 62.300 0.062 0.000 0.823 181 V CB 1.217 33.078 31.823 0.064 0.000 1.030 181 V HN 0.752 nan 8.190 nan 0.000 0.457 182 E N 5.474 125.675 120.200 0.002 0.000 1.858 182 E HA 0.236 4.588 4.350 0.003 0.000 0.267 182 E C -0.344 176.231 176.600 -0.042 0.000 1.215 182 E CA -0.418 55.976 56.400 -0.011 0.000 0.952 182 E CB 0.550 30.243 29.700 -0.012 0.000 1.058 182 E HN 0.850 nan 8.360 nan 0.000 0.407 183 L N 4.177 125.373 121.223 -0.046 0.000 2.490 183 L HA -0.001 4.341 4.340 0.003 0.000 0.274 183 L C 1.064 177.902 176.870 -0.054 0.000 1.201 183 L CA 0.261 55.054 54.840 -0.077 0.000 0.869 183 L CB 0.392 42.427 42.059 -0.041 0.000 1.123 183 L HN 0.509 nan 8.230 nan 0.000 0.484 184 K N 4.346 124.705 120.400 -0.068 0.000 1.826 184 K HA -0.105 4.216 4.320 0.003 0.000 0.214 184 K C -0.623 175.962 176.600 -0.025 0.000 1.139 184 K CA 0.810 57.071 56.287 -0.044 0.000 1.311 184 K CB -0.551 31.921 32.500 -0.047 0.000 1.014 184 K HN 0.727 nan 8.250 nan 0.000 0.272 185 D N 1.310 121.698 120.400 -0.020 0.000 4.427 185 D HA -0.062 4.580 4.640 0.003 0.000 0.104 185 D C 0.426 176.719 176.300 -0.011 0.000 0.424 185 D CA 0.231 54.224 54.000 -0.012 0.000 0.582 185 D CB -1.427 39.370 40.800 -0.006 0.000 1.646 185 D HN 0.448 nan 8.370 nan 0.000 0.095 186 G N 0.136 108.927 108.800 -0.015 0.000 2.269 186 G HA2 -0.283 3.678 3.960 0.003 0.000 0.277 186 G HA3 -0.283 3.678 3.960 0.003 0.000 0.277 186 G C 0.168 175.063 174.900 -0.008 0.000 1.008 186 G CA 0.648 45.741 45.100 -0.013 0.000 0.774 186 G HN 0.627 nan 8.290 nan 0.000 0.511 187 S N 0.552 116.249 115.700 -0.005 0.000 2.404 187 S HA 0.519 4.991 4.470 0.003 0.000 0.309 187 S C 0.642 175.251 174.600 0.015 0.000 1.076 187 S CA 0.313 58.516 58.200 0.004 0.000 1.095 187 S CB 1.104 64.308 63.200 0.007 0.000 0.972 187 S HN 0.908 nan 8.310 nan 0.000 0.484 188 T N 3.415 117.982 114.554 0.022 0.000 2.814 188 T HA 0.534 4.886 4.350 0.003 0.000 0.297 188 T C -0.183 174.560 174.700 0.071 0.000 0.956 188 T CA -0.445 61.683 62.100 0.047 0.000 1.123 188 T CB 0.315 69.209 68.868 0.045 0.000 0.902 188 T HN 0.377 nan 8.240 nan 0.000 0.528 189 R N 2.609 123.162 120.500 0.089 0.000 2.744 189 R HA 0.688 5.030 4.340 0.003 0.000 0.279 189 R C -0.597 175.768 176.300 0.109 0.000 0.977 189 R CA -0.900 55.253 56.100 0.088 0.000 0.906 189 R CB 1.578 31.948 30.300 0.116 0.000 1.197 189 R HN 0.860 nan 8.270 nan 0.000 0.463 190 L N -0.052 121.184 121.223 0.022 0.000 2.332 190 L HA 0.772 5.114 4.340 0.003 0.000 0.269 190 L C -0.975 175.973 176.870 0.131 0.000 1.016 190 L CA -1.251 53.593 54.840 0.006 0.000 0.809 190 L CB 0.993 42.791 42.059 -0.434 0.000 1.280 190 L HN 0.185 nan 8.230 nan 0.000 0.447 191 L N 1.244 122.650 121.223 0.306 0.000 2.408 191 L HA 0.601 4.943 4.340 0.003 0.000 0.268 191 L C -2.442 174.624 176.870 0.327 0.000 0.986 191 L CA -1.971 53.047 54.840 0.297 0.000 0.820 191 L CB 1.814 44.007 42.059 0.224 0.000 1.303 191 L HN 0.403 nan 8.230 nan 0.000 0.411 192 P HA 0.081 nan 4.420 nan 0.000 0.264 192 P C 0.910 178.116 177.300 -0.157 0.000 1.236 192 P CA -0.174 62.809 63.100 -0.196 0.000 0.811 192 P CB 0.402 32.030 31.700 -0.121 0.000 0.840 193 M N 4.632 124.094 119.600 -0.229 0.000 2.345 193 M HA -0.365 4.117 4.480 0.003 0.000 0.253 193 M C 1.522 177.772 176.300 -0.082 0.000 1.068 193 M CA 2.295 57.525 55.300 -0.117 0.000 1.069 193 M CB -1.164 31.347 32.600 -0.149 0.000 1.292 193 M HN 0.279 nan 8.290 nan 0.000 0.430 194 Q N -1.211 118.525 119.800 -0.105 0.000 2.096 194 Q HA -0.082 4.259 4.340 0.003 0.000 0.204 194 Q C 1.793 177.761 176.000 -0.054 0.000 0.982 194 Q CA 1.736 57.494 55.803 -0.076 0.000 0.850 194 Q CB -0.477 28.210 28.738 -0.084 0.000 0.901 194 Q HN 0.501 nan 8.270 nan 0.000 0.422 195 M N 0.520 120.089 119.600 -0.052 0.000 2.722 195 M HA 0.069 4.551 4.480 0.003 0.000 0.238 195 M C 0.082 176.372 176.300 -0.016 0.000 1.098 195 M CA 0.291 55.569 55.300 -0.038 0.000 1.062 195 M CB -0.663 31.914 32.600 -0.038 0.000 1.573 195 M HN 0.092 nan 8.290 nan 0.000 0.531 196 V N -0.596 119.317 119.914 -0.001 0.000 2.789 196 V HA 0.546 4.668 4.120 0.003 0.000 0.311 196 V C -0.718 175.390 176.094 0.022 0.000 1.073 196 V CA -1.087 61.233 62.300 0.033 0.000 0.921 196 V CB 2.599 34.468 31.823 0.077 0.000 1.009 196 V HN 0.332 nan 8.190 nan 0.000 0.426 197 K N 4.753 125.173 120.400 0.033 0.000 2.213 197 K HA 0.670 4.992 4.320 0.003 0.000 0.270 197 K C -0.610 176.023 176.600 0.054 0.000 1.002 197 K CA -0.424 55.876 56.287 0.021 0.000 0.868 197 K CB 1.950 34.439 32.500 -0.019 0.000 1.093 197 K HN 1.359 nan 8.250 nan 0.000 0.454 198 V N 2.195 122.131 119.914 0.036 0.000 2.184 198 V HA 0.201 4.322 4.120 0.003 0.000 0.262 198 V C -0.208 175.906 176.094 0.034 0.000 1.209 198 V CA -0.768 61.557 62.300 0.043 0.000 1.070 198 V CB 0.564 32.409 31.823 0.037 0.000 1.244 198 V HN 0.810 nan 8.190 nan 0.000 0.477 199 Q N 2.441 122.267 119.800 0.043 0.000 2.332 199 Q HA 0.247 4.588 4.340 0.003 0.000 0.263 199 Q C 0.664 176.681 176.000 0.028 0.000 0.979 199 Q CA 0.414 56.236 55.803 0.032 0.000 0.885 199 Q CB 1.607 30.368 28.738 0.039 0.000 1.218 199 Q HN 0.885 nan 8.270 nan 0.000 0.405 200 S N 3.819 119.531 115.700 0.020 0.000 3.844 200 S HA 0.028 4.500 4.470 0.003 0.000 0.193 200 S C 0.664 175.275 174.600 0.018 0.000 1.255 200 S CA 0.316 58.527 58.200 0.018 0.000 1.028 200 S CB -0.510 62.698 63.200 0.014 0.000 1.436 200 S HN 0.776 nan 8.310 nan 0.000 0.442 201 N N 0.646 119.359 118.700 0.021 0.000 1.960 201 N HA -0.011 4.731 4.740 0.003 0.000 0.271 201 N C -0.318 175.204 175.510 0.020 0.000 1.288 201 N CA -0.187 52.875 53.050 0.019 0.000 0.759 201 N CB 0.535 39.034 38.487 0.019 0.000 1.444 201 N HN 0.536 nan 8.380 nan 0.000 0.574 202 R N -0.908 119.608 120.500 0.027 0.000 3.033 202 R HA 0.378 4.720 4.340 0.003 0.000 0.284 202 R C -2.070 174.260 176.300 0.049 0.000 0.997 202 R CA -0.896 55.221 56.100 0.028 0.000 0.851 202 R CB 0.629 30.938 30.300 0.014 0.000 1.297 202 R HN -0.142 nan 8.270 nan 0.000 0.518 203 V N 1.740 121.689 119.914 0.057 0.000 2.311 203 V HA 0.266 4.388 4.120 0.003 0.000 0.275 203 V C -0.497 175.678 176.094 0.135 0.000 1.022 203 V CA -0.408 61.946 62.300 0.091 0.000 0.830 203 V CB 0.838 32.714 31.823 0.088 0.000 1.012 203 V HN 0.670 nan 8.190 nan 0.000 0.452 204 H N 4.116 123.215 119.070 0.048 0.000 2.604 204 H HA 0.463 5.021 4.556 0.003 0.000 0.306 204 H C -0.371 174.993 175.328 0.060 0.000 1.075 204 H CA -0.706 55.374 56.048 0.053 0.000 1.357 204 H CB 1.428 31.204 29.762 0.023 0.000 1.426 204 H HN 0.459 nan 8.280 nan 0.000 0.470 205 V N 5.807 125.976 119.914 0.426 0.000 2.219 205 V HA -0.044 4.078 4.120 0.003 0.000 0.267 205 V C 1.132 177.369 176.094 0.239 0.000 1.266 205 V CA -0.382 62.073 62.300 0.258 0.000 1.270 205 V CB -0.251 31.706 31.823 0.223 0.000 1.356 205 V HN 0.815 nan 8.190 nan 0.000 0.490 206 N N 2.677 121.455 118.700 0.130 0.000 2.651 206 N HA -0.159 4.583 4.740 0.003 0.000 0.193 206 N C 1.623 177.134 175.510 0.003 0.000 1.149 206 N CA 1.393 54.446 53.050 0.004 0.000 0.933 206 N CB 0.264 38.604 38.487 -0.245 0.000 0.974 206 N HN 0.623 nan 8.380 nan 0.000 0.448 207 A N -0.490 122.325 122.820 -0.009 0.000 1.854 207 A HA 0.178 4.500 4.320 0.003 0.000 0.214 207 A C 0.808 178.344 177.584 -0.081 0.000 1.192 207 A CA 0.806 52.812 52.037 -0.052 0.000 0.611 207 A CB -0.162 18.797 19.000 -0.067 0.000 0.832 207 A HN 0.268 nan 8.150 nan 0.000 0.442 208 L N -1.817 119.333 121.223 -0.122 0.000 2.422 208 L HA 0.509 4.851 4.340 0.003 0.000 0.263 208 L C 0.528 177.354 176.870 -0.073 0.000 1.110 208 L CA 0.071 54.805 54.840 -0.176 0.000 1.065 208 L CB 1.162 42.987 42.059 -0.390 0.000 1.701 208 L HN 0.267 nan 8.230 nan 0.000 0.548 209 S N -2.298 113.365 115.700 -0.062 0.000 2.600 209 S HA 0.354 4.826 4.470 0.003 0.000 0.300 209 S C 0.808 175.522 174.600 0.189 0.000 1.087 209 S CA 0.014 58.250 58.200 0.061 0.000 0.965 209 S CB 1.375 64.605 63.200 0.050 0.000 1.089 209 S HN 0.643 nan 8.310 nan 0.000 0.496 210 S N 0.761 116.590 115.700 0.215 0.000 2.399 210 S HA -0.230 4.242 4.470 0.003 0.000 0.235 210 S C 0.598 175.395 174.600 0.328 0.000 1.063 210 S CA 1.614 59.977 58.200 0.272 0.000 1.070 210 S CB -1.299 61.981 63.200 0.133 0.000 0.904 210 S HN 0.941 nan 8.310 nan 0.000 0.456 211 D N 0.612 121.137 120.400 0.209 0.000 2.388 211 D HA 0.337 4.979 4.640 0.003 0.000 0.254 211 D C 0.855 177.259 176.300 0.173 0.000 1.111 211 D CA -0.651 53.462 54.000 0.188 0.000 0.993 211 D CB 1.158 42.030 40.800 0.120 0.000 1.118 211 D HN 0.156 nan 8.370 nan 0.000 0.502 212 L N -1.575 119.758 121.223 0.183 0.000 4.110 212 L HA -0.241 4.101 4.340 0.003 0.000 0.404 212 L C 1.100 178.129 176.870 0.266 0.000 0.763 212 L CA 0.568 55.515 54.840 0.178 0.000 2.413 212 L CB -2.021 40.042 42.059 0.006 0.000 1.244 212 L HN 0.528 nan 8.230 nan 0.000 0.614 213 F N 0.816 120.861 119.950 0.159 0.000 2.098 213 F HA 0.141 4.670 4.527 0.003 0.000 0.294 213 F C 2.156 178.038 175.800 0.137 0.000 1.107 213 F CA 1.765 59.853 58.000 0.148 0.000 1.234 213 F CB -0.160 38.895 39.000 0.090 0.000 1.002 213 F HN 0.148 nan 8.300 nan 0.000 0.472 214 A N -0.492 122.525 122.820 0.328 0.000 2.358 214 A HA 0.369 4.690 4.320 0.003 0.000 0.232 214 A C 1.584 179.230 177.584 0.103 0.000 1.498 214 A CA 0.953 53.094 52.037 0.173 0.000 1.400 214 A CB -1.622 17.447 19.000 0.114 0.000 0.852 214 A HN 0.497 nan 8.150 nan 0.000 0.605 215 G N -0.531 108.324 108.800 0.093 0.000 2.535 215 G HA2 0.220 4.182 3.960 0.003 0.000 0.191 215 G HA3 0.220 4.182 3.960 0.003 0.000 0.191 215 G C 0.458 175.078 174.900 -0.465 0.000 1.242 215 G CA -0.234 44.758 45.100 -0.180 0.000 0.797 215 G HN 0.382 nan 8.290 nan 0.000 0.863 216 I N 2.595 123.074 120.570 -0.153 0.000 3.045 216 I HA 0.053 4.225 4.170 0.003 0.000 0.306 216 I C -2.395 173.612 176.117 -0.184 0.000 1.232 216 I CA -1.092 60.149 61.300 -0.098 0.000 1.415 216 I CB -0.748 37.326 38.000 0.122 0.000 1.364 216 I HN -0.055 nan 8.210 nan 0.000 0.538 217 P HA 0.008 nan 4.420 nan 0.000 0.260 217 P C 0.012 177.216 177.300 -0.160 0.000 1.185 217 P CA 0.255 63.219 63.100 -0.226 0.000 0.763 217 P CB 0.094 31.634 31.700 -0.268 0.000 0.776 218 T N 2.878 117.357 114.554 -0.125 0.000 2.946 218 T HA -0.059 4.293 4.350 0.003 0.000 0.312 218 T C 1.246 175.887 174.700 -0.099 0.000 1.066 218 T CA -0.284 61.764 62.100 -0.086 0.000 1.138 218 T CB 0.304 69.135 68.868 -0.061 0.000 1.014 218 T HN 0.410 nan 8.240 nan 0.000 0.544 219 I N 1.114 121.639 120.570 -0.075 0.000 3.684 219 I HA 0.042 4.214 4.170 0.003 0.000 0.308 219 I C 0.824 176.920 176.117 -0.034 0.000 1.263 219 I CA -0.053 61.203 61.300 -0.074 0.000 1.174 219 I CB -0.597 37.366 38.000 -0.062 0.000 1.021 219 I HN 0.697 nan 8.210 nan 0.000 0.451 220 K N 2.189 122.564 120.400 -0.041 0.000 4.678 220 K HA -0.198 4.124 4.320 0.003 0.000 0.256 220 K C -0.210 176.380 176.600 -0.016 0.000 0.721 220 K CA 0.707 56.977 56.287 -0.029 0.000 0.722 220 K CB -0.770 31.704 32.500 -0.043 0.000 2.169 220 K HN 0.488 nan 8.250 nan 0.000 0.381 221 S N 0.816 116.518 115.700 0.005 0.000 2.858 221 S HA 0.128 4.600 4.470 0.003 0.000 0.286 221 S C -2.551 172.076 174.600 0.044 0.000 0.807 221 S CA -1.119 57.091 58.200 0.017 0.000 0.800 221 S CB 0.758 63.970 63.200 0.020 0.000 1.005 221 S HN 0.081 nan 8.310 nan 0.000 0.520 222 P HA 0.052 nan 4.420 nan 0.000 0.214 222 P C 1.279 178.566 177.300 -0.021 0.000 1.162 222 P CA 1.478 64.577 63.100 -0.002 0.000 0.874 222 P CB 0.081 31.756 31.700 -0.042 0.000 0.784 223 T N -1.054 113.495 114.554 -0.009 0.000 2.914 223 T HA 0.036 4.388 4.350 0.003 0.000 0.240 223 T C 0.498 175.324 174.700 0.210 0.000 1.025 223 T CA 0.235 62.324 62.100 -0.019 0.000 1.198 223 T CB -0.696 68.149 68.868 -0.038 0.000 0.892 223 T HN 0.093 nan 8.240 nan 0.000 0.417 224 E N 2.183 122.472 120.200 0.149 0.000 2.463 224 E HA 0.198 4.550 4.350 0.003 0.000 0.248 224 E C -0.796 175.901 176.600 0.162 0.000 1.106 224 E CA -0.196 56.298 56.400 0.156 0.000 0.946 224 E CB 0.574 30.321 29.700 0.079 0.000 0.971 224 E HN 0.088 nan 8.360 nan 0.000 0.478 225 V N 3.750 123.757 119.914 0.155 0.000 2.612 225 V HA 0.591 4.713 4.120 0.003 0.000 0.301 225 V C -0.314 175.743 176.094 -0.062 0.000 1.046 225 V CA 0.076 62.335 62.300 -0.068 0.000 0.946 225 V CB 2.065 33.591 31.823 -0.495 0.000 1.003 225 V HN 0.666 nan 8.190 nan 0.000 0.459 226 T N 5.580 120.079 114.554 -0.092 0.000 3.225 226 T HA 0.345 4.697 4.350 0.003 0.000 0.356 226 T C 0.282 174.945 174.700 -0.062 0.000 1.460 226 T CA -0.251 61.819 62.100 -0.051 0.000 1.126 226 T CB 0.831 69.691 68.868 -0.014 0.000 1.321 226 T HN 0.827 nan 8.240 nan 0.000 0.478 227 L N 3.838 125.040 121.223 -0.034 0.000 2.500 227 L HA -0.266 4.076 4.340 0.003 0.000 0.237 227 L C 2.284 179.116 176.870 -0.064 0.000 1.254 227 L CA 2.092 56.915 54.840 -0.027 0.000 0.793 227 L CB -2.502 39.556 42.059 -0.002 0.000 1.065 227 L HN 0.693 nan 8.230 nan 0.000 0.408 228 L N 0.474 121.648 121.223 -0.081 0.000 2.137 228 L HA -0.209 4.133 4.340 0.003 0.000 0.213 228 L C 2.741 179.447 176.870 -0.273 0.000 1.085 228 L CA 2.090 56.829 54.840 -0.168 0.000 0.760 228 L CB -0.686 41.282 42.059 -0.152 0.000 0.893 228 L HN 0.518 nan 8.230 nan 0.000 0.434 229 E N -1.488 118.593 120.200 -0.198 0.000 2.166 229 E HA -0.133 4.219 4.350 0.003 0.000 0.192 229 E C 1.896 178.392 176.600 -0.173 0.000 0.967 229 E CA 0.661 56.932 56.400 -0.215 0.000 0.840 229 E CB -0.028 29.564 29.700 -0.182 0.000 0.795 229 E HN 0.606 nan 8.360 nan 0.000 0.470 230 E N 1.207 121.337 120.200 -0.116 0.000 2.072 230 E HA -0.178 4.174 4.350 0.003 0.000 0.190 230 E C 1.296 177.900 176.600 0.007 0.000 0.982 230 E CA 0.957 57.333 56.400 -0.039 0.000 0.803 230 E CB 0.210 29.909 29.700 -0.002 0.000 0.755 230 E HN 0.045 nan 8.360 nan 0.000 0.453 231 D N 0.059 120.458 120.400 -0.002 0.000 2.269 231 D HA -0.078 4.564 4.640 0.003 0.000 0.208 231 D C 1.616 177.961 176.300 0.076 0.000 0.963 231 D CA 0.655 54.689 54.000 0.058 0.000 0.864 231 D CB 0.097 40.960 40.800 0.105 0.000 0.936 231 D HN 0.089 nan 8.370 nan 0.000 0.505 232 K N 0.125 120.480 120.400 -0.076 0.000 2.044 232 K HA 0.034 4.356 4.320 0.003 0.000 0.204 232 K C 2.140 178.721 176.600 -0.031 0.000 1.049 232 K CA 0.320 56.493 56.287 -0.190 0.000 0.945 232 K CB 0.189 32.389 32.500 -0.502 0.000 0.724 232 K HN -0.009 nan 8.250 nan 0.000 0.440 233 I N 1.081 121.629 120.570 -0.037 0.000 2.099 233 I HA -0.381 3.791 4.170 0.003 0.000 0.239 233 I C 2.364 178.543 176.117 0.103 0.000 1.066 233 I CA 1.345 62.663 61.300 0.030 0.000 1.324 233 I CB -0.520 37.476 38.000 -0.007 0.000 1.037 233 I HN 0.379 nan 8.210 nan 0.000 0.401 234 C N 0.870 120.229 119.300 0.099 0.000 2.413 234 C HA -0.137 4.325 4.460 0.003 0.000 0.276 234 C C 2.938 177.975 174.990 0.079 0.000 1.248 234 C CA 0.853 59.917 59.018 0.076 0.000 1.742 234 C CB -1.919 25.849 27.740 0.046 0.000 2.017 234 C HN 0.695 nan 8.230 nan 0.000 0.481 235 G N -1.031 107.841 108.800 0.121 0.000 2.514 235 G HA2 -0.328 3.634 3.960 0.003 0.000 0.217 235 G HA3 -0.328 3.634 3.960 0.003 0.000 0.217 235 G C 1.423 176.411 174.900 0.147 0.000 1.198 235 G CA 1.257 46.450 45.100 0.155 0.000 0.780 235 G HN 0.599 nan 8.290 nan 0.000 0.565 236 Y N 0.274 120.604 120.300 0.050 0.000 2.509 236 Y HA 0.131 4.683 4.550 0.003 0.000 0.293 236 Y C 2.654 178.538 175.900 -0.028 0.000 1.133 236 Y CA 0.900 59.008 58.100 0.013 0.000 1.283 236 Y CB 0.055 38.526 38.460 0.018 0.000 1.001 236 Y HN 0.053 nan 8.280 nan 0.000 0.555 237 V N -0.238 119.704 119.914 0.047 0.000 2.488 237 V HA -0.183 3.939 4.120 0.003 0.000 0.246 237 V C 2.418 178.445 176.094 -0.111 0.000 1.046 237 V CA 1.555 63.821 62.300 -0.056 0.000 1.053 237 V CB -0.764 31.062 31.823 0.005 0.000 0.679 237 V HN 0.526 nan 8.190 nan 0.000 0.458 238 A N 0.091 122.868 122.820 -0.071 0.000 1.972 238 A HA -0.065 4.257 4.320 0.003 0.000 0.219 238 A C 2.256 179.770 177.584 -0.116 0.000 1.169 238 A CA 1.529 53.521 52.037 -0.075 0.000 0.635 238 A CB -1.120 17.852 19.000 -0.046 0.000 0.810 238 A HN 0.606 nan 8.150 nan 0.000 0.446 239 G N -0.689 107.998 108.800 -0.189 0.000 2.601 239 G HA2 0.099 4.061 3.960 0.003 0.000 0.214 239 G HA3 0.099 4.061 3.960 0.003 0.000 0.214 239 G C 1.085 175.875 174.900 -0.184 0.000 1.132 239 G CA 1.158 46.105 45.100 -0.255 0.000 0.761 239 G HN 0.686 nan 8.290 nan 0.000 0.550 240 G N 0.783 109.487 108.800 -0.160 0.000 2.561 240 G HA2 0.122 4.084 3.960 0.003 0.000 0.208 240 G HA3 0.122 4.084 3.960 0.003 0.000 0.208 240 G C 1.387 176.270 174.900 -0.029 0.000 1.510 240 G CA 0.644 45.679 45.100 -0.108 0.000 0.941 240 G HN 0.130 nan 8.290 nan 0.000 0.478 241 L N -0.253 120.954 121.223 -0.027 0.000 2.412 241 L HA -0.317 4.025 4.340 0.003 0.000 0.242 241 L C 2.646 179.538 176.870 0.036 0.000 1.139 241 L CA 2.722 57.562 54.840 0.000 0.000 0.818 241 L CB -1.720 40.336 42.059 -0.006 0.000 0.998 241 L HN 0.310 nan 8.230 nan 0.000 0.421 242 M N -1.626 118.029 119.600 0.092 0.000 2.074 242 M HA -0.143 4.339 4.480 0.003 0.000 0.258 242 M C 2.105 178.492 176.300 0.146 0.000 1.083 242 M CA 1.748 57.133 55.300 0.143 0.000 1.128 242 M CB -0.681 32.095 32.600 0.293 0.000 1.301 242 M HN 0.320 nan 8.290 nan 0.000 0.417 243 Y N 0.067 120.335 120.300 -0.052 0.000 2.488 243 Y HA 0.216 4.768 4.550 0.003 0.000 0.319 243 Y C 1.843 177.705 175.900 -0.063 0.000 1.212 243 Y CA 0.317 58.386 58.100 -0.053 0.000 1.273 243 Y CB -1.655 36.771 38.460 -0.057 0.000 1.074 243 Y HN 0.273 nan 8.280 nan 0.000 0.503 244 A N 0.549 123.406 122.820 0.060 0.000 1.972 244 A HA 0.480 4.802 4.320 0.003 0.000 0.219 244 A C 1.394 178.984 177.584 0.011 0.000 1.467 244 A CA 0.276 52.319 52.037 0.010 0.000 0.631 244 A CB -1.103 17.886 19.000 -0.020 0.000 1.143 244 A HN 0.207 nan 8.150 nan 0.000 0.502 245 A N 1.470 124.296 122.820 0.009 0.000 2.553 245 A HA 0.378 4.700 4.320 0.003 0.000 0.258 245 A C -0.638 176.944 177.584 -0.002 0.000 1.069 245 A CA -0.382 51.661 52.037 0.010 0.000 0.767 245 A CB -0.444 18.563 19.000 0.012 0.000 0.997 245 A HN 0.406 nan 8.150 nan 0.000 0.512 246 P HA -0.236 nan 4.420 nan 0.000 0.220 246 P C 0.032 177.318 177.300 -0.023 0.000 1.155 246 P CA 1.318 64.413 63.100 -0.009 0.000 0.880 246 P CB -0.146 31.554 31.700 -0.000 0.000 0.790 247 K N 0.850 121.239 120.400 -0.018 0.000 2.046 247 K HA -0.024 4.298 4.320 0.003 0.000 0.248 247 K C 1.241 177.817 176.600 -0.040 0.000 1.123 247 K CA -0.094 56.179 56.287 -0.023 0.000 1.145 247 K CB -0.129 32.363 32.500 -0.013 0.000 1.028 247 K HN -0.167 nan 8.250 nan 0.000 0.354 248 R N 2.737 123.202 120.500 -0.059 0.000 2.417 248 R HA -0.140 4.202 4.340 0.003 0.000 0.220 248 R C -0.046 176.204 176.300 -0.084 0.000 1.128 248 R CA 1.167 57.209 56.100 -0.096 0.000 1.048 248 R CB -0.402 29.837 30.300 -0.103 0.000 0.835 248 R HN 0.710 nan 8.270 nan 0.000 0.483 249 K N -3.445 116.924 120.400 -0.053 0.000 2.772 249 K HA 0.319 4.641 4.320 0.003 0.000 0.292 249 K C -1.721 174.865 176.600 -0.025 0.000 1.049 249 K CA -0.609 55.655 56.287 -0.039 0.000 0.846 249 K CB 0.695 33.173 32.500 -0.036 0.000 1.514 249 K HN -0.088 nan 8.250 nan 0.000 0.373 250 S N 0.842 116.531 115.700 -0.018 0.000 2.744 250 S HA 0.197 4.669 4.470 0.003 0.000 0.310 250 S C -1.107 173.488 174.600 -0.009 0.000 0.896 250 S CA -0.482 57.711 58.200 -0.011 0.000 0.807 250 S CB 0.810 64.006 63.200 -0.007 0.000 1.007 250 S HN 0.699 nan 8.310 nan 0.000 0.483 251 V N 4.610 124.520 119.914 -0.007 0.000 3.061 251 V HA 0.231 4.353 4.120 0.003 0.000 0.306 251 V C 1.574 177.666 176.094 -0.003 0.000 1.118 251 V CA 0.632 62.929 62.300 -0.005 0.000 1.231 251 V CB 0.167 31.988 31.823 -0.004 0.000 0.956 251 V HN 1.015 nan 8.190 nan 0.000 0.499 252 V N 0.316 120.228 119.914 -0.003 0.000 4.263 252 V HA 1.098 5.220 4.120 0.003 0.000 0.280 252 V C 0.119 176.214 176.094 0.001 0.000 1.327 252 V CA -0.260 62.039 62.300 -0.002 0.000 0.863 252 V CB 1.104 32.924 31.823 -0.005 0.000 1.289 252 V HN 2.152 nan 8.190 nan 0.000 0.450 253 A N -2.662 120.158 122.820 -0.000 0.000 2.567 253 A HA 0.757 5.079 4.320 0.003 0.000 0.301 253 A C 0.353 177.935 177.584 -0.004 0.000 0.940 253 A CA 0.136 52.173 52.037 0.000 0.000 0.637 253 A CB -0.158 18.846 19.000 0.007 0.000 1.332 253 A HN 2.346 nan 8.150 nan 0.000 0.427 254 A N 2.080 124.896 122.820 -0.006 0.000 2.106 254 A HA 0.165 4.487 4.320 0.003 0.000 0.207 254 A C 1.664 179.235 177.584 -0.021 0.000 1.226 254 A CA 2.120 54.149 52.037 -0.014 0.000 0.783 254 A CB -0.743 18.250 19.000 -0.013 0.000 0.826 254 A HN 2.220 nan 8.150 nan 0.000 0.507 255 M N -0.204 119.383 119.600 -0.023 0.000 2.189 255 M HA -0.021 4.461 4.480 0.003 0.000 0.285 255 M C -0.400 175.870 176.300 -0.050 0.000 1.053 255 M CA 0.139 55.414 55.300 -0.043 0.000 1.091 255 M CB -0.701 31.879 32.600 -0.034 0.000 1.361 255 M HN 0.378 nan 8.290 nan 0.000 0.416 256 L N 3.132 124.296 121.223 -0.098 0.000 2.795 256 L HA -0.123 4.219 4.340 0.003 0.000 0.290 256 L C 0.836 177.695 176.870 -0.018 0.000 1.206 256 L CA 0.921 55.698 54.840 -0.104 0.000 0.919 256 L CB -1.973 39.964 42.059 -0.204 0.000 1.227 256 L HN 0.863 nan 8.230 nan 0.000 0.483 257 A N 4.712 127.522 122.820 -0.016 0.000 2.415 257 A HA -0.142 4.180 4.320 0.003 0.000 0.298 257 A C 1.474 179.094 177.584 0.060 0.000 1.070 257 A CA 1.161 53.207 52.037 0.015 0.000 1.116 257 A CB -0.849 18.153 19.000 0.004 0.000 0.849 257 A HN 0.913 nan 8.150 nan 0.000 0.478 258 E N 0.685 120.926 120.200 0.067 0.000 4.145 258 E HA -0.396 3.956 4.350 0.003 0.000 0.296 258 E C 0.581 177.279 176.600 0.162 0.000 0.666 258 E CA 1.967 58.417 56.400 0.084 0.000 1.214 258 E CB -1.464 28.268 29.700 0.053 0.000 1.679 258 E HN 1.805 nan 8.360 nan 0.000 0.406 259 Y N -0.959 119.350 120.300 0.016 0.000 2.887 259 Y HA -0.303 4.249 4.550 0.003 0.000 0.467 259 Y C -0.020 175.901 175.900 0.035 0.000 1.191 259 Y CA 3.140 61.260 58.100 0.033 0.000 2.539 259 Y CB -1.664 36.814 38.460 0.029 0.000 1.225 259 Y HN 0.916 nan 8.280 nan 0.000 0.630 260 A N 0.000 122.591 122.820 -0.382 0.000 2.254 260 A HA 0.000 4.322 4.320 0.003 0.000 0.244 260 A CA 0.000 51.796 52.037 -0.402 0.000 0.836 260 A CB 0.000 18.872 19.000 -0.214 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486