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 1aig_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKRKS VVAAMLAE 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.320 176.300 0.033 0.000 2.045 11 D CA 0.000 54.013 54.000 0.022 0.000 0.868 11 D CB 0.000 40.813 40.800 0.021 0.000 0.688 12 L N 2.602 123.843 121.223 0.030 0.000 2.083 12 L HA -0.046 4.294 4.340 0.000 0.000 0.209 12 L C 2.260 179.157 176.870 0.045 0.000 1.083 12 L CA 1.789 56.650 54.840 0.035 0.000 0.752 12 L CB -0.265 41.809 42.059 0.025 0.000 0.899 12 L HN 0.661 nan 8.230 nan 0.000 0.433 13 A N -1.358 121.486 122.820 0.041 0.000 1.897 13 A HA -0.163 4.157 4.320 0.000 0.000 0.215 13 A C 2.414 180.042 177.584 0.074 0.000 1.181 13 A CA 1.801 53.865 52.037 0.046 0.000 0.620 13 A CB -0.486 18.535 19.000 0.034 0.000 0.821 13 A HN 0.395 nan 8.150 nan 0.000 0.443 14 S N -0.488 115.257 115.700 0.076 0.000 2.382 14 S HA -0.125 4.345 4.470 0.000 0.000 0.228 14 S C 1.852 176.542 174.600 0.150 0.000 1.027 14 S CA 1.422 59.683 58.200 0.101 0.000 0.991 14 S CB -0.356 62.883 63.200 0.065 0.000 0.823 14 S HN 0.531 nan 8.310 nan 0.000 0.469 15 L N 1.820 123.119 121.223 0.128 0.000 2.072 15 L HA 0.112 4.452 4.340 0.000 0.000 0.205 15 L C 2.271 179.256 176.870 0.192 0.000 1.079 15 L CA 1.722 56.664 54.840 0.169 0.000 0.752 15 L CB -0.958 41.169 42.059 0.113 0.000 0.906 15 L HN 0.209 nan 8.230 nan 0.000 0.436 16 A N -0.108 122.792 122.820 0.135 0.000 1.877 16 A HA -0.220 4.100 4.320 0.000 0.000 0.216 16 A C 2.411 180.093 177.584 0.164 0.000 1.186 16 A CA 2.095 54.202 52.037 0.116 0.000 0.620 16 A CB -0.990 18.049 19.000 0.066 0.000 0.822 16 A HN 0.554 nan 8.150 nan 0.000 0.443 17 I N -2.012 118.668 120.570 0.182 0.000 2.315 17 I HA -0.201 3.969 4.170 0.000 0.000 0.248 17 I C 2.323 178.679 176.117 0.399 0.000 1.117 17 I CA 1.620 63.063 61.300 0.239 0.000 1.404 17 I CB -0.232 37.904 38.000 0.227 0.000 1.071 17 I HN 0.514 nan 8.210 nan 0.000 0.419 18 Y N 2.093 122.545 120.300 0.254 0.000 2.114 18 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 18 Y C 2.948 179.004 175.900 0.261 0.000 1.143 18 Y CA 1.996 60.254 58.100 0.264 0.000 1.135 18 Y CB -0.812 37.741 38.460 0.156 0.000 0.980 18 Y HN 0.352 nan 8.280 nan 0.000 0.499 19 S N -0.469 115.260 115.700 0.049 0.000 2.474 19 S HA -0.213 4.257 4.470 0.000 0.000 0.235 19 S C 1.983 176.599 174.600 0.027 0.000 0.997 19 S CA 0.890 59.062 58.200 -0.045 0.000 0.949 19 S CB -1.433 61.789 63.200 0.037 0.000 0.766 19 S HN 0.496 nan 8.310 nan 0.000 0.517 20 F N 1.328 121.271 119.950 -0.012 0.000 2.102 20 F HA 0.050 4.577 4.527 0.000 0.000 0.298 20 F C 1.792 177.558 175.800 -0.057 0.000 1.105 20 F CA 1.140 59.124 58.000 -0.027 0.000 1.239 20 F CB -0.542 38.350 39.000 -0.180 0.000 0.991 20 F HN 0.190 nan 8.300 nan 0.000 0.474 21 W N 0.117 121.430 121.300 0.022 0.000 2.465 21 W HA -0.137 4.523 4.660 0.000 0.000 0.268 21 W C 2.115 178.509 176.519 -0.210 0.000 1.242 21 W CA 0.140 57.429 57.345 -0.093 0.000 1.248 21 W CB -0.201 29.276 29.460 0.029 0.000 1.118 21 W HN -0.011 nan 8.180 nan 0.000 0.587 22 I N -0.708 119.825 120.570 -0.062 0.000 2.252 22 I HA -0.264 3.906 4.170 0.000 0.000 0.245 22 I C 2.188 178.268 176.117 -0.061 0.000 1.102 22 I CA 1.267 62.508 61.300 -0.099 0.000 1.385 22 I CB -1.831 36.065 38.000 -0.174 0.000 1.064 22 I HN 0.009 nan 8.210 nan 0.000 0.414 23 F N 1.962 121.753 119.950 -0.266 0.000 2.102 23 F HA -0.211 4.316 4.527 0.000 0.000 0.298 23 F C 2.235 177.845 175.800 -0.316 0.000 1.105 23 F CA 1.373 59.195 58.000 -0.296 0.000 1.239 23 F CB -0.632 38.139 39.000 -0.382 0.000 0.991 23 F HN 0.023 nan 8.300 nan 0.000 0.474 24 L N 0.563 121.278 121.223 -0.847 0.000 2.275 24 L HA 0.123 4.463 4.340 0.000 0.000 0.215 24 L C 2.197 178.886 176.870 -0.302 0.000 1.119 24 L CA 1.737 56.117 54.840 -0.768 0.000 0.790 24 L CB -1.228 40.376 42.059 -0.758 0.000 0.919 24 L HN 0.192 nan 8.230 nan 0.000 0.443 25 A N -0.863 121.865 122.820 -0.153 0.000 1.935 25 A HA 0.134 4.455 4.320 0.000 0.000 0.214 25 A C 2.282 179.876 177.584 0.016 0.000 1.178 25 A CA 0.936 52.962 52.037 -0.018 0.000 0.640 25 A CB -1.237 17.762 19.000 -0.001 0.000 0.825 25 A HN 0.448 nan 8.150 nan 0.000 0.447 26 G N -0.356 108.428 108.800 -0.027 0.000 2.408 26 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 26 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 26 G C 1.465 176.430 174.900 0.109 0.000 1.150 26 G CA 1.170 46.319 45.100 0.081 0.000 0.776 26 G HN 0.400 nan 8.290 nan 0.000 0.542 27 L N 0.577 121.729 121.223 -0.120 0.000 2.095 27 L HA 0.263 4.603 4.340 0.000 0.000 0.204 27 L C 2.641 179.522 176.870 0.019 0.000 1.080 27 L CA 1.051 55.829 54.840 -0.103 0.000 0.759 27 L CB -0.281 41.487 42.059 -0.485 0.000 0.914 27 L HN 0.200 nan 8.230 nan 0.000 0.439 28 I N -1.595 118.967 120.570 -0.013 0.000 2.361 28 I HA -0.329 3.841 4.170 0.000 0.000 0.251 28 I C 2.303 178.487 176.117 0.112 0.000 1.133 28 I CA 1.234 62.555 61.300 0.034 0.000 1.413 28 I CB -0.407 37.635 38.000 0.070 0.000 1.073 28 I HN 0.339 nan 8.210 nan 0.000 0.424 29 Y N 1.058 121.414 120.300 0.094 0.000 2.145 29 Y HA -0.363 4.187 4.550 0.000 0.000 0.286 29 Y C 2.575 178.524 175.900 0.083 0.000 1.145 29 Y CA 1.747 59.959 58.100 0.187 0.000 1.148 29 Y CB -0.857 37.707 38.460 0.173 0.000 0.981 29 Y HN 0.257 nan 8.280 nan 0.000 0.507 30 Y N 0.151 120.373 120.300 -0.130 0.000 2.070 30 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 30 Y C 2.178 177.946 175.900 -0.219 0.000 1.148 30 Y CA 2.134 60.109 58.100 -0.207 0.000 1.125 30 Y CB -0.890 37.522 38.460 -0.080 0.000 0.975 30 Y HN 0.151 nan 8.280 nan 0.000 0.492 31 L N -0.014 120.918 121.223 -0.485 0.000 2.012 31 L HA -0.245 4.095 4.340 0.000 0.000 0.210 31 L C 2.609 179.193 176.870 -0.477 0.000 1.073 31 L CA 1.928 56.447 54.840 -0.535 0.000 0.748 31 L CB -0.722 41.198 42.059 -0.231 0.000 0.891 31 L HN 0.267 nan 8.230 nan 0.000 0.431 32 Q N 0.016 119.539 119.800 -0.462 0.000 2.167 32 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 32 Q C 2.136 177.749 176.000 -0.645 0.000 0.970 32 Q CA 2.139 57.578 55.803 -0.607 0.000 0.855 32 Q CB -0.441 27.728 28.738 -0.948 0.000 0.911 32 Q HN 0.620 nan 8.270 nan 0.000 0.438 33 T N -2.516 111.681 114.554 -0.596 0.000 2.867 33 T HA -0.088 4.262 4.350 0.000 0.000 0.268 33 T C 1.621 176.085 174.700 -0.395 0.000 1.057 33 T CA 1.240 63.053 62.100 -0.478 0.000 1.136 33 T CB -0.211 68.377 68.868 -0.466 0.000 0.874 33 T HN 0.174 nan 8.240 nan 0.000 0.466 34 E N 1.857 121.793 120.200 -0.440 0.000 2.204 34 E HA 0.014 4.364 4.350 0.000 0.000 0.194 34 E C 1.593 178.039 176.600 -0.256 0.000 0.989 34 E CA 0.661 56.845 56.400 -0.361 0.000 0.824 34 E CB -0.289 29.096 29.700 -0.524 0.000 0.756 34 E HN 0.556 nan 8.360 nan 0.000 0.477 35 N N -0.373 118.160 118.700 -0.277 0.000 2.295 35 N HA 0.083 4.824 4.740 0.000 0.000 0.221 35 N C 0.282 175.711 175.510 -0.135 0.000 1.129 35 N CA 0.107 53.053 53.050 -0.172 0.000 0.836 35 N CB 0.313 38.702 38.487 -0.163 0.000 1.040 35 N HN 0.262 nan 8.380 nan 0.000 0.494 36 M N -0.471 118.984 119.600 -0.241 0.000 2.356 36 M HA 0.182 4.662 4.480 0.000 0.000 0.262 36 M C 1.199 177.466 176.300 -0.055 0.000 1.097 36 M CA 0.007 55.112 55.300 -0.324 0.000 0.991 36 M CB 0.473 32.684 32.600 -0.647 0.000 1.450 36 M HN -0.040 nan 8.290 nan 0.000 0.495 37 R N 0.746 121.229 120.500 -0.028 0.000 2.316 37 R HA 0.079 4.419 4.340 0.000 0.000 0.202 37 R C -0.071 176.271 176.300 0.070 0.000 1.029 37 R CA 0.711 56.821 56.100 0.016 0.000 1.018 37 R CB 0.107 30.412 30.300 0.008 0.000 0.888 37 R HN 0.380 nan 8.270 nan 0.000 0.471 38 E N -1.107 119.157 120.200 0.107 0.000 2.383 38 E HA 0.282 4.632 4.350 0.000 0.000 0.275 38 E C 0.012 176.681 176.600 0.115 0.000 0.918 38 E CA -0.180 56.272 56.400 0.086 0.000 0.764 38 E CB 2.089 31.817 29.700 0.047 0.000 1.252 38 E HN 0.086 nan 8.360 nan 0.000 0.449 39 G N 1.080 109.898 108.800 0.029 0.000 2.267 39 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 39 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 39 G C -0.341 174.451 174.900 -0.180 0.000 0.998 39 G CA 0.523 45.565 45.100 -0.097 0.000 0.620 39 G HN 0.407 nan 8.290 nan 0.000 0.529 40 Y N 1.116 121.404 120.300 -0.020 0.000 2.446 40 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 40 Y C -1.897 173.998 175.900 -0.008 0.000 1.055 40 Y CA -2.257 55.836 58.100 -0.013 0.000 1.101 40 Y CB 1.527 39.978 38.460 -0.014 0.000 1.221 40 Y HN -0.020 nan 8.280 nan 0.000 0.460 41 P HA 0.204 nan 4.420 nan 0.000 0.274 41 P C -0.804 176.539 177.300 0.072 0.000 1.231 41 P CA -0.511 62.687 63.100 0.164 0.000 0.790 41 P CB 0.657 32.417 31.700 0.100 0.000 0.951 42 L N 1.615 122.884 121.223 0.078 0.000 2.456 42 L HA 0.131 4.472 4.340 0.000 0.000 0.272 42 L C 0.919 177.784 176.870 -0.008 0.000 1.189 42 L CA 0.464 55.291 54.840 -0.021 0.000 0.846 42 L CB -0.117 41.949 42.059 0.012 0.000 1.111 42 L HN 0.409 nan 8.230 nan 0.000 0.475 43 E N 1.830 122.008 120.200 -0.036 0.000 2.281 43 E HA 0.366 4.716 4.350 0.000 0.000 0.262 43 E C -0.895 175.693 176.600 -0.018 0.000 0.933 43 E CA -0.950 55.436 56.400 -0.023 0.000 0.809 43 E CB 1.427 31.106 29.700 -0.036 0.000 1.242 43 E HN 0.508 nan 8.360 nan 0.000 0.418 44 N N 0.910 119.608 118.700 -0.005 0.000 2.379 44 N HA 0.026 4.766 4.740 0.000 0.000 0.260 44 N C 0.430 175.941 175.510 0.001 0.000 1.254 44 N CA -0.071 52.983 53.050 0.007 0.000 0.958 44 N CB 0.552 39.050 38.487 0.019 0.000 1.208 44 N HN 0.510 nan 8.380 nan 0.000 0.532 45 E N -0.095 120.121 120.200 0.027 0.000 2.401 45 E HA -0.183 4.167 4.350 0.000 0.000 0.199 45 E C 0.200 176.810 176.600 0.017 0.000 1.023 45 E CA 0.942 57.359 56.400 0.030 0.000 0.859 45 E CB -0.009 29.784 29.700 0.156 0.000 0.780 45 E HN 0.515 nan 8.360 nan 0.000 0.523 46 D N -1.814 118.600 120.400 0.023 0.000 2.367 46 D HA 0.063 4.704 4.640 0.000 0.000 0.207 46 D C 1.351 177.646 176.300 -0.007 0.000 1.034 46 D CA 0.728 54.737 54.000 0.015 0.000 0.861 46 D CB 0.464 41.279 40.800 0.025 0.000 0.943 46 D HN 0.141 nan 8.370 nan 0.000 0.515 47 G N 0.097 108.887 108.800 -0.016 0.000 2.238 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 47 G C 0.525 175.418 174.900 -0.013 0.000 0.996 47 G CA 0.134 45.220 45.100 -0.023 0.000 0.632 47 G HN 0.741 nan 8.290 nan 0.000 0.503 48 T N 0.661 115.213 114.554 -0.003 0.000 2.919 48 T HA 0.532 4.882 4.350 0.000 0.000 0.302 48 T C -2.259 172.444 174.700 0.004 0.000 1.031 48 T CA -1.110 60.992 62.100 0.002 0.000 1.127 48 T CB 1.474 70.346 68.868 0.006 0.000 0.952 48 T HN 0.085 nan 8.240 nan 0.000 0.540 49 P HA 0.169 nan 4.420 nan 0.000 0.257 49 P C -0.297 177.014 177.300 0.017 0.000 1.162 49 P CA 0.246 63.355 63.100 0.014 0.000 0.762 49 P CB -0.027 31.684 31.700 0.019 0.000 0.753 50 A N 4.354 127.186 122.820 0.020 0.000 2.425 50 A HA 0.447 4.767 4.320 0.000 0.000 0.249 50 A C 1.619 179.221 177.584 0.030 0.000 1.084 50 A CA 0.329 52.380 52.037 0.023 0.000 0.781 50 A CB 0.173 19.186 19.000 0.022 0.000 1.019 50 A HN 0.576 nan 8.150 nan 0.000 0.490 51 A N 2.286 125.122 122.820 0.027 0.000 1.877 51 A HA -0.091 4.229 4.320 0.000 0.000 0.216 51 A C 1.278 178.882 177.584 0.033 0.000 1.186 51 A CA 1.683 53.736 52.037 0.027 0.000 0.620 51 A CB -0.581 18.433 19.000 0.023 0.000 0.822 51 A HN 0.835 nan 8.150 nan 0.000 0.443 52 N N -0.137 118.585 118.700 0.037 0.000 2.401 52 N HA 0.255 4.995 4.740 0.000 0.000 0.255 52 N C 0.187 175.736 175.510 0.064 0.000 1.110 52 N CA -0.002 53.074 53.050 0.044 0.000 0.949 52 N CB 1.170 39.682 38.487 0.042 0.000 1.110 52 N HN 0.186 nan 8.380 nan 0.000 0.490 53 Q N 2.785 122.628 119.800 0.071 0.000 2.319 53 Q HA 0.331 4.671 4.340 0.000 0.000 0.202 53 Q C -0.048 176.031 176.000 0.132 0.000 0.896 53 Q CA 0.284 56.148 55.803 0.101 0.000 0.942 53 Q CB -0.137 28.648 28.738 0.079 0.000 1.083 53 Q HN 0.836 nan 8.270 nan 0.000 0.510 54 G N 0.944 109.811 108.800 0.113 0.000 2.722 54 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 54 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 54 G C -1.867 173.084 174.900 0.085 0.000 1.282 54 G CA -0.333 44.849 45.100 0.136 0.000 0.817 54 G HN 0.163 nan 8.290 nan 0.000 0.605 55 P HA 0.122 nan 4.420 nan 0.000 0.239 55 P C 0.042 177.146 177.300 -0.326 0.000 1.184 55 P CA 0.756 63.725 63.100 -0.219 0.000 0.760 55 P CB -0.076 31.397 31.700 -0.377 0.000 0.884 56 F N 1.066 121.036 119.950 0.033 0.000 2.508 56 F HA 0.499 5.026 4.527 0.000 0.000 0.325 56 F C -2.175 173.612 175.800 -0.022 0.000 1.090 56 F CA -3.036 54.988 58.000 0.039 0.000 0.945 56 F CB 0.932 39.900 39.000 -0.054 0.000 1.156 56 F HN -0.304 nan 8.300 nan 0.000 0.463 57 P HA 0.272 nan 4.420 nan 0.000 0.285 57 P C -0.563 176.731 177.300 -0.011 0.000 1.259 57 P CA -0.470 62.676 63.100 0.077 0.000 0.794 57 P CB 0.746 32.507 31.700 0.102 0.000 0.940 58 L N 5.129 126.334 121.223 -0.030 0.000 2.514 58 L HA 0.109 4.449 4.340 0.000 0.000 0.280 58 L C -1.420 175.413 176.870 -0.061 0.000 1.223 58 L CA -1.072 53.727 54.840 -0.068 0.000 0.864 58 L CB -0.150 41.893 42.059 -0.026 0.000 1.118 58 L HN 0.301 nan 8.230 nan 0.000 0.494 59 P HA 0.192 nan 4.420 nan 0.000 0.278 59 P C -1.456 175.818 177.300 -0.043 0.000 1.258 59 P CA -0.913 62.144 63.100 -0.072 0.000 0.811 59 P CB 0.826 32.459 31.700 -0.111 0.000 1.063 60 K N 1.176 121.559 120.400 -0.030 0.000 2.451 60 K HA 0.284 4.604 4.320 0.000 0.000 0.280 60 K C -2.295 174.284 176.600 -0.035 0.000 1.020 60 K CA -1.314 54.959 56.287 -0.023 0.000 1.008 60 K CB -1.773 30.718 32.500 -0.015 0.000 0.917 60 K HN 0.269 nan 8.250 nan 0.000 0.478 61 P HA -0.133 nan 4.420 nan 0.000 0.264 61 P C -0.892 176.361 177.300 -0.077 0.000 1.173 61 P CA 0.157 63.230 63.100 -0.045 0.000 0.761 61 P CB 0.465 32.147 31.700 -0.030 0.000 0.794 62 K N 1.768 122.099 120.400 -0.115 0.000 2.207 62 K HA 0.501 4.821 4.320 0.000 0.000 0.255 62 K C -1.010 175.433 176.600 -0.261 0.000 0.941 62 K CA -0.438 55.719 56.287 -0.217 0.000 0.825 62 K CB 1.021 33.353 32.500 -0.279 0.000 1.119 62 K HN 0.317 nan 8.250 nan 0.000 0.430 63 T N 3.812 118.188 114.554 -0.297 0.000 2.812 63 T HA 0.417 4.767 4.350 0.000 0.000 0.282 63 T C -0.968 173.547 174.700 -0.308 0.000 0.990 63 T CA -0.473 61.493 62.100 -0.222 0.000 0.960 63 T CB 0.257 69.069 68.868 -0.093 0.000 0.948 63 T HN 0.297 nan 8.240 nan 0.000 0.438 64 F N 2.223 122.169 119.950 -0.007 0.000 2.394 64 F HA 0.518 5.045 4.527 0.000 0.000 0.340 64 F C 0.647 176.440 175.800 -0.012 0.000 1.105 64 F CA -1.201 56.793 58.000 -0.009 0.000 1.124 64 F CB 0.753 39.747 39.000 -0.009 0.000 1.145 64 F HN 0.339 nan 8.300 nan 0.000 0.505 65 I N 4.943 125.613 120.570 0.167 0.000 2.297 65 I HA 0.156 4.326 4.170 0.000 0.000 0.291 65 I C -0.844 175.314 176.117 0.068 0.000 1.033 65 I CA -0.669 60.681 61.300 0.083 0.000 1.253 65 I CB 0.779 38.801 38.000 0.038 0.000 1.396 65 I HN 0.257 nan 8.210 nan 0.000 0.476 66 L N 9.852 131.104 121.223 0.048 0.000 2.305 66 L HA 0.378 4.718 4.340 0.000 0.000 0.281 66 L C -1.818 175.034 176.870 -0.030 0.000 1.085 66 L CA -1.495 53.353 54.840 0.013 0.000 0.813 66 L CB 0.066 42.136 42.059 0.020 0.000 1.157 66 L HN 0.375 nan 8.230 nan 0.000 0.436 67 P HA 0.101 nan 4.420 nan 0.000 0.271 67 P C -0.679 176.506 177.300 -0.193 0.000 1.218 67 P CA -0.174 62.787 63.100 -0.231 0.000 0.780 67 P CB 0.264 31.761 31.700 -0.337 0.000 0.901 68 H N 0.671 119.733 119.070 -0.013 0.000 2.826 68 H HA -0.100 4.457 4.556 0.000 0.000 0.306 68 H C 1.080 176.403 175.328 -0.008 0.000 1.235 68 H CA 0.779 56.817 56.048 -0.017 0.000 1.150 68 H CB -2.361 27.381 29.762 -0.035 0.000 1.409 68 H HN 0.942 nan 8.280 nan 0.000 0.420 69 G N -0.126 108.707 108.800 0.054 0.000 2.176 69 G HA2 -0.379 3.582 3.960 0.000 0.000 0.252 69 G HA3 -0.379 3.582 3.960 0.000 0.000 0.252 69 G C 1.187 176.110 174.900 0.038 0.000 1.024 69 G CA 0.346 45.471 45.100 0.042 0.000 0.755 69 G HN 0.508 nan 8.290 nan 0.000 0.507 70 R N -0.121 120.400 120.500 0.036 0.000 2.276 70 R HA 0.336 4.676 4.340 0.000 0.000 0.196 70 R C 1.910 178.226 176.300 0.027 0.000 0.961 70 R CA 1.463 57.582 56.100 0.032 0.000 1.024 70 R CB -0.036 30.283 30.300 0.032 0.000 0.940 70 R HN 1.547 nan 8.270 nan 0.000 0.480 71 G N 0.604 109.418 108.800 0.024 0.000 2.709 71 G HA2 -0.288 3.673 3.960 0.000 0.000 0.228 71 G HA3 -0.288 3.673 3.960 0.000 0.000 0.228 71 G C -0.217 174.704 174.900 0.034 0.000 1.215 71 G CA -0.069 45.047 45.100 0.026 0.000 1.003 71 G HN 0.412 nan 8.290 nan 0.000 0.584 72 T N -2.038 112.542 114.554 0.044 0.000 2.787 72 T HA 0.731 5.081 4.350 0.000 0.000 0.297 72 T C -1.045 173.708 174.700 0.087 0.000 1.221 72 T CA -0.251 61.889 62.100 0.068 0.000 1.006 72 T CB 2.234 71.133 68.868 0.051 0.000 1.328 72 T HN 1.558 nan 8.240 nan 0.000 0.509 73 L N 1.002 122.311 121.223 0.144 0.000 2.438 73 L HA 0.657 4.997 4.340 0.000 0.000 0.270 73 L C -1.285 175.685 176.870 0.167 0.000 0.972 73 L CA -0.497 54.447 54.840 0.174 0.000 0.831 73 L CB 2.215 44.431 42.059 0.261 0.000 1.273 73 L HN 1.020 nan 8.230 nan 0.000 0.405 74 T N 3.730 118.344 114.554 0.101 0.000 2.864 74 T HA 0.420 4.770 4.350 0.000 0.000 0.299 74 T C -0.774 173.961 174.700 0.058 0.000 1.011 74 T CA -0.281 61.849 62.100 0.050 0.000 0.975 74 T CB 1.954 70.834 68.868 0.019 0.000 0.962 74 T HN 0.256 nan 8.240 nan 0.000 0.448 75 V N 6.946 126.895 119.914 0.058 0.000 2.487 75 V HA 0.541 4.662 4.120 0.000 0.000 0.298 75 V C -2.127 173.979 176.094 0.020 0.000 1.028 75 V CA -2.302 60.040 62.300 0.069 0.000 0.860 75 V CB 2.358 34.283 31.823 0.169 0.000 0.991 75 V HN 0.640 nan 8.190 nan 0.000 0.427 76 P HA 0.412 nan 4.420 nan 0.000 0.274 76 P C -0.273 177.043 177.300 0.028 0.000 1.237 76 P CA 0.151 63.270 63.100 0.032 0.000 0.793 76 P CB 1.781 33.499 31.700 0.030 0.000 0.977 77 G N 0.614 109.434 108.800 0.033 0.000 2.975 77 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 77 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 77 G C -2.911 172.003 174.900 0.024 0.000 1.334 77 G CA -1.138 43.978 45.100 0.027 0.000 0.843 77 G HN 0.302 nan 8.290 nan 0.000 0.548 78 P HA 0.219 nan 4.420 nan 0.000 0.276 78 P C -0.221 177.086 177.300 0.012 0.000 1.230 78 P CA -0.414 62.695 63.100 0.014 0.000 0.776 78 P CB 0.792 32.498 31.700 0.011 0.000 0.888 79 E N 1.647 121.851 120.200 0.006 0.000 2.465 79 E HA -0.051 4.299 4.350 0.000 0.000 0.260 79 E C 0.190 176.786 176.600 -0.006 0.000 0.980 79 E CA 0.225 56.624 56.400 -0.002 0.000 0.927 79 E CB 0.389 30.080 29.700 -0.015 0.000 0.934 79 E HN 0.454 nan 8.360 nan 0.000 0.459 80 S N 2.285 117.982 115.700 -0.005 0.000 2.660 80 S HA -0.047 4.423 4.470 0.000 0.000 0.228 80 S C 0.326 174.914 174.600 -0.019 0.000 0.966 80 S CA -0.090 58.107 58.200 -0.004 0.000 0.940 80 S CB -0.012 63.191 63.200 0.005 0.000 0.773 80 S HN 0.458 nan 8.310 nan 0.000 0.535 81 E N 2.034 122.212 120.200 -0.037 0.000 2.283 81 E HA 0.314 4.664 4.350 0.000 0.000 0.278 81 E C -0.155 176.415 176.600 -0.051 0.000 1.027 81 E CA 0.174 56.537 56.400 -0.061 0.000 0.843 81 E CB 1.552 31.204 29.700 -0.080 0.000 1.062 81 E HN 0.692 nan 8.360 nan 0.000 0.401 82 D N 0.328 120.692 120.400 -0.059 0.000 2.001 82 D HA -0.060 4.580 4.640 0.000 0.000 0.337 82 D C -0.074 176.197 176.300 -0.048 0.000 1.148 82 D CA -0.333 53.643 54.000 -0.040 0.000 1.057 82 D CB -0.397 40.393 40.800 -0.016 0.000 1.884 82 D HN 0.291 nan 8.370 nan 0.000 0.529 83 R N 1.792 122.253 120.500 -0.066 0.000 2.537 83 R HA 0.342 4.682 4.340 0.000 0.000 0.281 83 R C -2.224 174.021 176.300 -0.092 0.000 0.988 83 R CA -0.887 55.172 56.100 -0.068 0.000 1.077 83 R CB -0.973 29.256 30.300 -0.120 0.000 0.932 83 R HN -0.049 nan 8.270 nan 0.000 0.409 84 P HA -0.036 nan 4.420 nan 0.000 0.262 84 P C -0.564 176.688 177.300 -0.080 0.000 1.182 84 P CA 0.232 63.302 63.100 -0.050 0.000 0.761 84 P CB 0.387 32.077 31.700 -0.017 0.000 0.795 85 I N 3.023 123.542 120.570 -0.085 0.000 2.291 85 I HA 0.222 4.392 4.170 0.000 0.000 0.290 85 I C 0.639 176.724 176.117 -0.053 0.000 1.050 85 I CA -0.794 60.448 61.300 -0.097 0.000 1.245 85 I CB 0.402 38.336 38.000 -0.111 0.000 1.405 85 I HN 0.321 nan 8.210 nan 0.000 0.478 86 A N 8.020 130.817 122.820 -0.039 0.000 2.922 86 A HA 0.551 4.871 4.320 0.000 0.000 0.298 86 A C -0.489 177.092 177.584 -0.006 0.000 1.588 86 A CA -0.130 51.898 52.037 -0.016 0.000 1.288 86 A CB -0.350 18.645 19.000 -0.008 0.000 1.130 86 A HN 0.513 nan 8.150 nan 0.000 0.557 87 L N 1.244 122.473 121.223 0.010 0.000 2.543 87 L HA 0.675 5.016 4.340 0.000 0.000 0.265 87 L C -0.283 176.641 176.870 0.089 0.000 0.945 87 L CA -0.055 54.814 54.840 0.048 0.000 0.869 87 L CB 1.859 43.941 42.059 0.039 0.000 1.294 87 L HN 0.585 nan 8.230 nan 0.000 0.405 88 A N 3.882 126.759 122.820 0.094 0.000 2.342 88 A HA 0.760 5.080 4.320 0.000 0.000 0.323 88 A C -0.236 177.372 177.584 0.040 0.000 1.125 88 A CA -0.736 51.352 52.037 0.084 0.000 0.785 88 A CB 1.062 20.080 19.000 0.030 0.000 1.221 88 A HN 0.725 nan 8.150 nan 0.000 0.463 89 R N 0.863 121.355 120.500 -0.013 0.000 2.619 89 R HA 0.069 4.410 4.340 0.000 0.000 0.268 89 R C 0.910 177.086 176.300 -0.207 0.000 0.990 89 R CA 1.331 57.240 56.100 -0.319 0.000 1.092 89 R CB 0.342 30.553 30.300 -0.149 0.000 0.935 89 R HN 0.850 nan 8.270 nan 0.000 0.415 90 T N 0.103 114.526 114.554 -0.218 0.000 3.054 90 T HA 0.428 4.778 4.350 0.000 0.000 0.255 90 T C 0.023 174.628 174.700 -0.158 0.000 1.035 90 T CA 0.093 62.124 62.100 -0.115 0.000 0.941 90 T CB 0.667 69.512 68.868 -0.038 0.000 1.026 90 T HN 0.565 nan 8.240 nan 0.000 0.533 91 A N 0.267 122.963 122.820 -0.206 0.000 2.594 91 A HA 0.691 5.011 4.320 0.000 0.000 0.295 91 A C 0.789 178.255 177.584 -0.197 0.000 1.071 91 A CA -0.552 51.294 52.037 -0.320 0.000 0.685 91 A CB 1.022 19.549 19.000 -0.789 0.000 1.285 91 A HN 0.021 nan 8.150 nan 0.000 0.405 92 V N 1.062 120.871 119.914 -0.175 0.000 2.343 92 V HA -0.108 4.012 4.120 0.000 0.000 0.247 92 V C 1.589 177.650 176.094 -0.055 0.000 1.051 92 V CA 2.209 64.452 62.300 -0.095 0.000 1.036 92 V CB -1.010 30.762 31.823 -0.085 0.000 0.654 92 V HN 0.991 nan 8.190 nan 0.000 0.451 93 S N 0.282 115.937 115.700 -0.075 0.000 2.580 93 S HA 0.214 4.684 4.470 0.000 0.000 0.274 93 S C -0.106 174.578 174.600 0.140 0.000 1.329 93 S CA -0.675 57.536 58.200 0.018 0.000 1.036 93 S CB 0.778 63.989 63.200 0.018 0.000 0.919 93 S HN 0.440 nan 8.310 nan 0.000 0.515 94 E N 0.738 121.028 120.200 0.149 0.000 2.360 94 E HA 0.381 4.731 4.350 0.000 0.000 0.269 94 E C 0.950 177.688 176.600 0.230 0.000 1.022 94 E CA 0.734 57.237 56.400 0.171 0.000 0.887 94 E CB 0.944 30.706 29.700 0.103 0.000 0.990 94 E HN 1.155 nan 8.360 nan 0.000 0.426 95 G N 2.483 111.390 108.800 0.179 0.000 2.151 95 G HA2 -0.174 3.786 3.960 0.000 0.000 0.140 95 G HA3 -0.174 3.786 3.960 0.000 0.000 0.140 95 G C -0.451 174.236 174.900 -0.354 0.000 1.020 95 G CA -0.682 44.393 45.100 -0.042 0.000 0.688 95 G HN 0.337 nan 8.290 nan 0.000 0.500 96 F N 0.260 120.212 119.950 0.005 0.000 2.579 96 F HA 0.682 5.209 4.527 0.000 0.000 0.324 96 F C -1.847 173.939 175.800 -0.024 0.000 1.058 96 F CA -2.392 55.591 58.000 -0.028 0.000 0.944 96 F CB 1.561 40.518 39.000 -0.071 0.000 1.245 96 F HN -0.167 nan 8.300 nan 0.000 0.477 97 P HA 0.022 nan 4.420 nan 0.000 0.269 97 P C -1.173 176.135 177.300 0.014 0.000 1.211 97 P CA 0.257 63.422 63.100 0.109 0.000 0.781 97 P CB 0.297 32.050 31.700 0.090 0.000 0.877 98 H N 0.308 119.409 119.070 0.052 0.000 2.762 98 H HA 0.449 5.006 4.556 0.000 0.000 0.310 98 H C -0.173 175.174 175.328 0.033 0.000 1.004 98 H CA -0.769 55.303 56.048 0.038 0.000 1.267 98 H CB 1.358 31.132 29.762 0.020 0.000 1.437 98 H HN 0.450 nan 8.280 nan 0.000 0.498 99 A N 5.403 128.274 122.820 0.085 0.000 2.425 99 A HA 0.296 4.616 4.320 0.000 0.000 0.249 99 A C -2.257 175.358 177.584 0.051 0.000 1.084 99 A CA -1.318 50.758 52.037 0.064 0.000 0.781 99 A CB -0.046 18.975 19.000 0.035 0.000 1.019 99 A HN 0.387 nan 8.150 nan 0.000 0.490 100 P HA 0.070 nan 4.420 nan 0.000 0.267 100 P C 1.074 178.370 177.300 -0.008 0.000 1.205 100 P CA 0.454 63.550 63.100 -0.007 0.000 0.765 100 P CB 0.668 32.328 31.700 -0.065 0.000 0.828 101 T N 0.148 114.700 114.554 -0.004 0.000 2.942 101 T HA 0.081 4.431 4.350 0.000 0.000 0.265 101 T C 1.141 175.834 174.700 -0.013 0.000 1.062 101 T CA 1.156 63.254 62.100 -0.003 0.000 1.139 101 T CB -0.503 68.367 68.868 0.002 0.000 0.883 101 T HN 0.409 nan 8.240 nan 0.000 0.468 102 G N 0.560 109.346 108.800 -0.022 0.000 3.341 102 G HA2 0.449 4.409 3.960 0.000 0.000 0.177 102 G HA3 0.449 4.409 3.960 0.000 0.000 0.177 102 G C -1.335 173.531 174.900 -0.056 0.000 1.236 102 G CA -0.212 44.872 45.100 -0.027 0.000 0.888 102 G HN 0.318 nan 8.290 nan 0.000 0.644 103 D N 0.757 121.122 120.400 -0.059 0.000 2.274 103 D HA 0.342 4.982 4.640 0.000 0.000 0.239 103 D C -1.118 175.101 176.300 -0.134 0.000 1.104 103 D CA -2.284 51.653 54.000 -0.105 0.000 0.840 103 D CB 2.090 42.857 40.800 -0.055 0.000 1.100 103 D HN -0.039 nan 8.370 nan 0.000 0.477 104 P HA -0.179 nan 4.420 nan 0.000 0.218 104 P C 1.622 178.837 177.300 -0.142 0.000 1.148 104 P CA 0.899 63.817 63.100 -0.303 0.000 0.822 104 P CB 0.278 31.528 31.700 -0.750 0.000 0.784 105 M N -0.289 119.221 119.600 -0.150 0.000 2.086 105 M HA -0.106 4.374 4.480 0.000 0.000 0.261 105 M C 2.012 178.454 176.300 0.236 0.000 1.067 105 M CA 1.712 57.036 55.300 0.039 0.000 1.116 105 M CB -1.352 31.242 32.600 -0.010 0.000 1.348 105 M HN -0.040 nan 8.290 nan 0.000 0.407 106 K N 0.458 120.946 120.400 0.147 0.000 2.001 106 K HA -0.101 4.219 4.320 0.000 0.000 0.208 106 K C 1.500 178.194 176.600 0.156 0.000 1.048 106 K CA 1.212 57.581 56.287 0.137 0.000 0.932 106 K CB -0.822 31.722 32.500 0.073 0.000 0.715 106 K HN 0.313 nan 8.250 nan 0.000 0.437 107 D N -0.061 120.406 120.400 0.111 0.000 2.350 107 D HA -0.028 4.612 4.640 0.000 0.000 0.216 107 D C 0.770 177.168 176.300 0.163 0.000 0.968 107 D CA 1.016 55.083 54.000 0.113 0.000 0.894 107 D CB -0.134 40.687 40.800 0.034 0.000 0.909 107 D HN 0.455 nan 8.370 nan 0.000 0.520 108 G N 0.240 109.187 108.800 0.245 0.000 2.248 108 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 108 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 108 G C -0.021 174.881 174.900 0.002 0.000 1.082 108 G CA 0.251 45.526 45.100 0.291 0.000 0.863 108 G HN 0.331 nan 8.290 nan 0.000 0.495 109 V N -0.805 119.134 119.914 0.042 0.000 3.046 109 V HA 0.941 5.062 4.120 0.000 0.000 0.316 109 V C 1.548 177.692 176.094 0.083 0.000 1.104 109 V CA 0.849 63.152 62.300 0.005 0.000 1.006 109 V CB 1.522 33.334 31.823 -0.018 0.000 1.058 109 V HN 2.230 nan 8.190 nan 0.000 0.440 110 G N 4.098 112.941 108.800 0.071 0.000 2.574 110 G HA2 -0.204 3.756 3.960 0.000 0.000 0.286 110 G HA3 -0.204 3.756 3.960 0.000 0.000 0.286 110 G C -1.392 173.571 174.900 0.105 0.000 1.212 110 G CA 0.335 45.508 45.100 0.120 0.000 0.979 110 G HN 0.670 nan 8.290 nan 0.000 0.557 111 P HA 0.187 nan 4.420 nan 0.000 0.239 111 P C 0.927 178.286 177.300 0.098 0.000 1.184 111 P CA 1.891 65.019 63.100 0.048 0.000 0.760 111 P CB -0.135 31.528 31.700 -0.061 0.000 0.884 112 A N -0.821 122.107 122.820 0.180 0.000 2.423 112 A HA 0.267 4.587 4.320 0.000 0.000 0.246 112 A C 0.928 178.645 177.584 0.222 0.000 1.278 112 A CA -0.104 52.047 52.037 0.189 0.000 0.903 112 A CB -0.418 18.701 19.000 0.198 0.000 0.997 112 A HN 0.053 nan 8.150 nan 0.000 0.510 113 S N 1.733 117.513 115.700 0.134 0.000 2.568 113 S HA 0.323 4.793 4.470 0.000 0.000 0.282 113 S C -0.199 174.511 174.600 0.184 0.000 1.338 113 S CA 0.082 58.318 58.200 0.061 0.000 1.045 113 S CB 0.094 63.281 63.200 -0.023 0.000 0.873 113 S HN 0.656 nan 8.310 nan 0.000 0.516 114 W N 0.516 121.829 121.300 0.022 0.000 3.031 114 W HA 0.725 5.385 4.660 0.000 0.000 0.337 114 W C -1.906 174.617 176.519 0.007 0.000 1.187 114 W CA -1.097 56.259 57.345 0.018 0.000 1.166 114 W CB 0.295 29.769 29.460 0.023 0.000 1.437 114 W HN 0.266 nan 8.180 nan 0.000 0.551 115 V N 1.860 121.963 119.914 0.316 0.000 2.715 115 V HA 0.556 4.676 4.120 0.000 0.000 0.310 115 V C 0.500 176.800 176.094 0.343 0.000 1.054 115 V CA -0.927 61.459 62.300 0.143 0.000 0.928 115 V CB 1.307 33.176 31.823 0.077 0.000 1.007 115 V HN 0.723 nan 8.190 nan 0.000 0.437 116 A N 4.376 127.321 122.820 0.208 0.000 3.026 116 A HA 0.301 4.621 4.320 0.000 0.000 0.272 116 A C 0.691 178.364 177.584 0.149 0.000 1.782 116 A CA -0.120 52.077 52.037 0.267 0.000 1.451 116 A CB -0.741 18.362 19.000 0.171 0.000 1.081 116 A HN 0.792 nan 8.150 nan 0.000 0.611 117 R N 0.405 120.994 120.500 0.149 0.000 2.637 117 R HA 0.243 4.583 4.340 0.000 0.000 0.269 117 R C 0.499 176.840 176.300 0.069 0.000 1.089 117 R CA -0.744 55.408 56.100 0.087 0.000 1.177 117 R CB 0.721 31.069 30.300 0.078 0.000 1.091 117 R HN 0.665 nan 8.270 nan 0.000 0.540 118 R N 1.483 122.010 120.500 0.046 0.000 2.486 118 R HA -0.140 4.200 4.340 0.000 0.000 0.303 118 R C -0.415 175.902 176.300 0.028 0.000 0.958 118 R CA 0.383 56.504 56.100 0.036 0.000 1.077 118 R CB 0.095 30.412 30.300 0.028 0.000 0.921 118 R HN 0.481 nan 8.270 nan 0.000 0.406 119 D N 5.378 125.792 120.400 0.023 0.000 2.671 119 D HA 0.167 4.807 4.640 0.000 0.000 0.228 119 D C -0.875 175.428 176.300 0.005 0.000 1.102 119 D CA 0.222 54.226 54.000 0.006 0.000 1.044 119 D CB -0.161 40.641 40.800 0.002 0.000 1.113 119 D HN 0.322 nan 8.370 nan 0.000 0.480 120 L N 1.528 122.757 121.223 0.010 0.000 2.506 120 L HA 0.450 4.790 4.340 0.000 0.000 0.257 120 L C -2.413 174.467 176.870 0.017 0.000 0.964 120 L CA -2.282 52.565 54.840 0.012 0.000 0.836 120 L CB 2.610 44.679 42.059 0.017 0.000 1.384 120 L HN -0.015 nan 8.230 nan 0.000 0.410 121 P HA 0.063 nan 4.420 nan 0.000 0.272 121 P C -0.989 176.330 177.300 0.030 0.000 1.223 121 P CA -0.244 62.873 63.100 0.028 0.000 0.784 121 P CB 0.549 32.265 31.700 0.027 0.000 0.923 122 E N 1.389 121.613 120.200 0.041 0.000 2.360 122 E HA 0.156 4.506 4.350 0.000 0.000 0.269 122 E C -0.827 175.792 176.600 0.031 0.000 1.022 122 E CA -0.406 56.017 56.400 0.038 0.000 0.887 122 E CB 0.226 29.954 29.700 0.046 0.000 0.990 122 E HN 0.180 nan 8.360 nan 0.000 0.426 123 L N 4.402 125.642 121.223 0.029 0.000 2.343 123 L HA 0.223 4.563 4.340 0.000 0.000 0.275 123 L C 0.181 177.065 176.870 0.023 0.000 1.056 123 L CA -0.148 54.702 54.840 0.018 0.000 0.804 123 L CB 1.300 43.383 42.059 0.040 0.000 1.203 123 L HN 0.687 nan 8.230 nan 0.000 0.440 124 D N 0.985 121.386 120.400 0.001 0.000 2.506 124 D HA 0.183 4.823 4.640 0.000 0.000 0.272 124 D C 1.059 177.352 176.300 -0.012 0.000 1.214 124 D CA 0.012 54.017 54.000 0.008 0.000 1.067 124 D CB 0.742 41.570 40.800 0.047 0.000 1.117 124 D HN 0.528 nan 8.370 nan 0.000 0.578 125 G N -1.074 107.673 108.800 -0.090 0.000 2.450 125 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 125 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 125 G C 1.237 175.993 174.900 -0.240 0.000 1.130 125 G CA 0.787 45.764 45.100 -0.205 0.000 0.760 125 G HN 0.606 nan 8.290 nan 0.000 0.557 126 H N -0.286 118.789 119.070 0.008 0.000 2.553 126 H HA 0.214 4.770 4.556 0.000 0.000 0.265 126 H C 2.190 177.148 175.328 -0.617 0.000 0.964 126 H CA 0.636 56.605 56.048 -0.132 0.000 1.156 126 H CB 0.540 30.298 29.762 -0.006 0.000 1.411 126 H HN 0.458 nan 8.280 nan 0.000 0.558 127 G N 0.704 109.073 108.800 -0.719 0.000 2.179 127 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 127 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 127 G C -0.227 174.284 174.900 -0.648 0.000 0.990 127 G CA -0.165 44.249 45.100 -1.143 0.000 0.646 127 G HN 0.523 nan 8.290 nan 0.000 0.517 128 H N 0.675 119.666 119.070 -0.132 0.000 2.505 128 H HA 0.522 5.078 4.556 0.000 0.000 0.351 128 H C 0.428 175.724 175.328 -0.053 0.000 1.151 128 H CA -0.641 55.365 56.048 -0.070 0.000 1.339 128 H CB 0.453 30.197 29.762 -0.031 0.000 1.483 128 H HN 0.118 nan 8.280 nan 0.000 0.558 129 N N 1.834 120.574 118.700 0.067 0.000 2.359 129 N HA -0.090 4.650 4.740 0.000 0.000 0.261 129 N C 1.153 176.669 175.510 0.011 0.000 1.267 129 N CA 0.233 53.294 53.050 0.018 0.000 0.864 129 N CB 0.639 39.117 38.487 -0.014 0.000 1.063 129 N HN 0.619 nan 8.380 nan 0.000 0.474 130 K N 2.309 122.719 120.400 0.016 0.000 2.002 130 K HA 0.012 4.332 4.320 0.000 0.000 0.209 130 K C 0.134 176.727 176.600 -0.012 0.000 1.048 130 K CA 0.936 57.232 56.287 0.015 0.000 0.930 130 K CB 0.140 32.661 32.500 0.035 0.000 0.714 130 K HN 0.518 nan 8.250 nan 0.000 0.438 131 I N 1.119 121.698 120.570 0.014 0.000 2.392 131 I HA 0.249 4.419 4.170 0.000 0.000 0.295 131 I C -0.434 175.601 176.117 -0.136 0.000 0.985 131 I CA -0.581 60.730 61.300 0.019 0.000 1.221 131 I CB 1.759 39.888 38.000 0.214 0.000 1.366 131 I HN -0.013 nan 8.210 nan 0.000 0.467 132 K N 7.125 127.322 120.400 -0.338 0.000 2.557 132 K HA 0.428 4.748 4.320 0.000 0.000 0.261 132 K C -2.817 173.223 176.600 -0.934 0.000 0.932 132 K CA -1.655 54.254 56.287 -0.630 0.000 0.829 132 K CB 2.567 34.827 32.500 -0.400 0.000 1.358 132 K HN 0.177 nan 8.250 nan 0.000 0.430 133 P HA -0.075 nan 4.420 nan 0.000 0.266 133 P C 0.296 177.300 177.300 -0.493 0.000 1.195 133 P CA 0.194 62.583 63.100 -1.186 0.000 0.768 133 P CB 0.622 31.799 31.700 -0.871 0.000 0.838 134 M N 2.560 122.010 119.600 -0.249 0.000 2.476 134 M HA -0.134 4.346 4.480 0.000 0.000 0.262 134 M C 1.632 177.898 176.300 -0.055 0.000 1.079 134 M CA 1.490 56.718 55.300 -0.120 0.000 1.104 134 M CB -0.212 32.386 32.600 -0.002 0.000 1.409 134 M HN 0.244 nan 8.290 nan 0.000 0.467 135 K N 0.433 120.796 120.400 -0.062 0.000 2.001 135 K HA -0.155 4.165 4.320 0.000 0.000 0.214 135 K C 1.782 178.353 176.600 -0.048 0.000 1.050 135 K CA 1.810 58.079 56.287 -0.031 0.000 0.934 135 K CB -0.452 32.029 32.500 -0.032 0.000 0.718 135 K HN 0.398 nan 8.250 nan 0.000 0.443 136 A N 0.852 123.608 122.820 -0.107 0.000 2.206 136 A HA 0.197 4.517 4.320 0.000 0.000 0.211 136 A C 0.986 178.503 177.584 -0.112 0.000 1.158 136 A CA 0.479 52.449 52.037 -0.112 0.000 0.761 136 A CB -0.105 18.801 19.000 -0.158 0.000 0.801 136 A HN 0.286 nan 8.150 nan 0.000 0.473 137 A N 0.802 123.550 122.820 -0.121 0.000 2.650 137 A HA 0.615 4.935 4.320 0.000 0.000 0.320 137 A C 0.654 178.325 177.584 0.145 0.000 1.466 137 A CA 0.150 52.119 52.037 -0.113 0.000 1.099 137 A CB -0.799 17.971 19.000 -0.385 0.000 1.136 137 A HN 0.992 nan 8.150 nan 0.000 0.532 138 A N 1.889 124.786 122.820 0.128 0.000 2.524 138 A HA 0.485 4.806 4.320 0.000 0.000 0.250 138 A C 1.590 179.319 177.584 0.241 0.000 1.078 138 A CA 0.718 52.840 52.037 0.141 0.000 0.761 138 A CB -0.464 18.572 19.000 0.059 0.000 1.012 138 A HN 2.525 nan 8.150 nan 0.000 0.500 139 G N 1.331 110.227 108.800 0.160 0.000 2.195 139 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 139 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 139 G C -0.035 174.911 174.900 0.078 0.000 0.984 139 G CA 0.243 45.381 45.100 0.063 0.000 0.633 139 G HN 0.665 nan 8.290 nan 0.000 0.525 140 F N 3.199 123.215 119.950 0.110 0.000 2.394 140 F HA 0.712 5.239 4.527 0.000 0.000 0.340 140 F C 1.081 176.987 175.800 0.178 0.000 1.105 140 F CA -0.171 57.896 58.000 0.111 0.000 1.124 140 F CB 0.975 39.981 39.000 0.010 0.000 1.145 140 F HN 0.400 nan 8.300 nan 0.000 0.505 141 H N -0.405 118.746 119.070 0.136 0.000 2.966 141 H HA 0.552 5.108 4.556 0.000 0.000 0.330 141 H C -1.520 173.861 175.328 0.089 0.000 1.292 141 H CA -1.373 54.727 56.048 0.087 0.000 1.127 141 H CB 0.582 30.363 29.762 0.032 0.000 1.863 141 H HN 0.256 nan 8.280 nan 0.000 0.543 142 V N 2.465 122.421 119.914 0.070 0.000 2.408 142 V HA 0.059 4.179 4.120 0.000 0.000 0.267 142 V C 1.402 177.500 176.094 0.006 0.000 1.047 142 V CA 0.610 62.918 62.300 0.014 0.000 0.937 142 V CB 0.765 32.625 31.823 0.062 0.000 0.999 142 V HN 0.918 nan 8.190 nan 0.000 0.472 143 S N 3.379 119.026 115.700 -0.089 0.000 2.503 143 S HA 0.552 5.022 4.470 0.000 0.000 0.217 143 S C 0.560 175.164 174.600 0.007 0.000 0.999 143 S CA 0.345 58.516 58.200 -0.047 0.000 0.914 143 S CB 0.379 63.499 63.200 -0.133 0.000 0.782 143 S HN 1.266 nan 8.310 nan 0.000 0.520 144 A N -0.564 122.260 122.820 0.007 0.000 2.583 144 A HA 0.683 5.003 4.320 0.000 0.000 0.292 144 A C 0.205 177.800 177.584 0.018 0.000 1.045 144 A CA -0.201 51.845 52.037 0.015 0.000 0.672 144 A CB 0.217 19.223 19.000 0.010 0.000 1.283 144 A HN 1.790 nan 8.150 nan 0.000 0.419 145 G N 0.141 108.953 108.800 0.019 0.000 2.795 145 G HA2 0.324 4.284 3.960 0.000 0.000 0.664 145 G HA3 0.324 4.284 3.960 0.000 0.000 0.664 145 G C -0.330 174.585 174.900 0.025 0.000 1.381 145 G CA 0.082 45.194 45.100 0.020 0.000 0.853 145 G HN 1.916 nan 8.290 nan 0.000 0.545 146 K N 0.397 120.812 120.400 0.025 0.000 2.416 146 K HA 0.300 4.620 4.320 0.000 0.000 0.283 146 K C 0.471 177.091 176.600 0.034 0.000 1.037 146 K CA -0.192 56.112 56.287 0.028 0.000 0.995 146 K CB 0.422 32.938 32.500 0.026 0.000 0.938 146 K HN 0.649 nan 8.250 nan 0.000 0.475 147 N N 5.943 124.666 118.700 0.037 0.000 2.408 147 N HA 0.154 4.894 4.740 0.000 0.000 0.257 147 N C -1.929 173.609 175.510 0.046 0.000 1.064 147 N CA -2.031 51.045 53.050 0.045 0.000 0.952 147 N CB 1.072 39.589 38.487 0.048 0.000 1.093 147 N HN 0.462 nan 8.380 nan 0.000 0.490 148 P HA 0.062 nan 4.420 nan 0.000 0.240 148 P C 0.376 177.710 177.300 0.057 0.000 1.190 148 P CA 0.284 63.416 63.100 0.053 0.000 0.781 148 P CB 0.443 32.178 31.700 0.059 0.000 0.931 149 I N 0.754 121.361 120.570 0.062 0.000 2.664 149 I HA 0.064 4.234 4.170 0.000 0.000 0.284 149 I C 1.659 177.805 176.117 0.048 0.000 1.154 149 I CA 1.396 62.734 61.300 0.062 0.000 1.402 149 I CB -0.432 37.608 38.000 0.068 0.000 1.395 149 I HN 0.195 nan 8.210 nan 0.000 0.545 150 G N 5.287 114.113 108.800 0.044 0.000 2.259 150 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 150 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 150 G C 0.286 175.201 174.900 0.026 0.000 1.001 150 G CA -0.622 44.498 45.100 0.032 0.000 0.627 150 G HN 0.440 nan 8.290 nan 0.000 0.501 151 L N 3.296 124.536 121.223 0.030 0.000 2.461 151 L HA 0.296 4.636 4.340 0.000 0.000 0.272 151 L C -1.200 175.679 176.870 0.015 0.000 1.197 151 L CA -1.412 53.442 54.840 0.024 0.000 0.836 151 L CB 0.197 42.275 42.059 0.031 0.000 1.105 151 L HN 0.112 nan 8.230 nan 0.000 0.477 152 P HA 0.053 nan 4.420 nan 0.000 0.268 152 P C -0.883 176.414 177.300 -0.006 0.000 1.205 152 P CA -0.118 62.976 63.100 -0.011 0.000 0.771 152 P CB 1.060 32.751 31.700 -0.014 0.000 0.858 153 V N 4.570 124.462 119.914 -0.037 0.000 2.417 153 V HA 0.438 4.558 4.120 0.000 0.000 0.291 153 V C 0.727 176.774 176.094 -0.078 0.000 1.024 153 V CA -0.598 61.684 62.300 -0.030 0.000 0.861 153 V CB 1.306 33.102 31.823 -0.046 0.000 0.985 153 V HN 0.551 nan 8.190 nan 0.000 0.436 154 R N 2.190 122.712 120.500 0.037 0.000 2.589 154 R HA 0.713 5.053 4.340 0.000 0.000 0.293 154 R C 0.284 176.697 176.300 0.189 0.000 0.963 154 R CA -0.258 55.891 56.100 0.081 0.000 0.905 154 R CB 1.922 32.310 30.300 0.148 0.000 1.144 154 R HN 0.908 nan 8.270 nan 0.000 0.459 155 G N 0.312 109.199 108.800 0.145 0.000 2.537 155 G HA2 0.173 4.133 3.960 0.000 0.000 0.297 155 G HA3 0.173 4.133 3.960 0.000 0.000 0.297 155 G C 0.853 175.904 174.900 0.251 0.000 1.310 155 G CA -0.412 44.836 45.100 0.246 0.000 1.027 155 G HN 0.925 nan 8.290 nan 0.000 0.505 156 C N -1.035 118.369 119.300 0.174 0.000 2.500 156 C HA 0.088 4.548 4.460 0.000 0.000 0.273 156 C C 1.711 176.786 174.990 0.140 0.000 1.428 156 C CA 0.647 59.770 59.018 0.175 0.000 1.766 156 C CB -0.924 26.864 27.740 0.080 0.000 1.817 156 C HN 0.637 nan 8.230 nan 0.000 0.543 157 D N 0.948 121.418 120.400 0.117 0.000 2.363 157 D HA -0.010 4.630 4.640 0.000 0.000 0.226 157 D C 1.115 177.456 176.300 0.068 0.000 1.020 157 D CA 0.039 54.088 54.000 0.081 0.000 0.892 157 D CB -0.776 40.066 40.800 0.070 0.000 0.900 157 D HN 0.644 nan 8.370 nan 0.000 0.531 158 L N -0.838 120.440 121.223 0.092 0.000 3.865 158 L HA -0.183 4.157 4.340 0.000 0.000 0.408 158 L C -0.588 176.296 176.870 0.023 0.000 1.209 158 L CA 0.628 55.499 54.840 0.053 0.000 0.940 158 L CB -1.451 40.617 42.059 0.015 0.000 1.971 158 L HN 0.126 nan 8.230 nan 0.000 0.899 159 E N 0.788 121.005 120.200 0.028 0.000 2.195 159 E HA 0.471 4.821 4.350 0.000 0.000 0.271 159 E C 0.229 176.805 176.600 -0.041 0.000 0.923 159 E CA -0.911 55.486 56.400 -0.004 0.000 0.790 159 E CB 2.001 31.700 29.700 -0.001 0.000 1.155 159 E HN 0.010 nan 8.360 nan 0.000 0.402 160 I N 2.577 123.112 120.570 -0.059 0.000 2.483 160 I HA -0.017 4.153 4.170 0.000 0.000 0.291 160 I C 1.328 177.341 176.117 -0.173 0.000 1.112 160 I CA 0.302 61.542 61.300 -0.100 0.000 1.350 160 I CB -0.254 37.705 38.000 -0.068 0.000 1.419 160 I HN 0.556 nan 8.210 nan 0.000 0.523 161 A N 5.383 128.005 122.820 -0.330 0.000 1.975 161 A HA 0.447 4.767 4.320 0.000 0.000 0.215 161 A C 1.195 178.509 177.584 -0.449 0.000 1.170 161 A CA 1.146 52.825 52.037 -0.596 0.000 0.656 161 A CB -0.000 18.067 19.000 -1.555 0.000 0.821 161 A HN 0.805 nan 8.150 nan 0.000 0.449 162 G N -1.284 107.330 108.800 -0.310 0.000 2.510 162 G HA2 0.465 4.425 3.960 0.000 0.000 0.277 162 G HA3 0.465 4.425 3.960 0.000 0.000 0.277 162 G C -1.429 173.419 174.900 -0.086 0.000 1.223 162 G CA -0.002 45.002 45.100 -0.160 0.000 0.887 162 G HN 0.368 nan 8.290 nan 0.000 0.485 163 K N 0.299 120.676 120.400 -0.039 0.000 2.565 163 K HA 0.536 4.856 4.320 0.000 0.000 0.249 163 K C -0.906 175.704 176.600 0.017 0.000 0.958 163 K CA -0.577 55.704 56.287 -0.009 0.000 0.806 163 K CB 2.290 34.785 32.500 -0.008 0.000 1.194 163 K HN 0.394 nan 8.250 nan 0.000 0.434 164 V N 4.707 124.641 119.914 0.033 0.000 2.540 164 V HA -0.018 4.103 4.120 0.000 0.000 0.297 164 V C 1.228 177.357 176.094 0.058 0.000 1.024 164 V CA 0.061 62.395 62.300 0.056 0.000 1.105 164 V CB 0.769 32.631 31.823 0.066 0.000 0.938 164 V HN 0.694 nan 8.190 nan 0.000 0.482 165 V N -0.235 119.721 119.914 0.071 0.000 3.528 165 V HA 0.527 4.647 4.120 0.000 0.000 0.294 165 V C 0.134 176.288 176.094 0.101 0.000 1.404 165 V CA 0.299 62.643 62.300 0.074 0.000 1.065 165 V CB 0.350 32.211 31.823 0.063 0.000 0.904 165 V HN 0.831 nan 8.190 nan 0.000 0.435 166 D N -0.894 119.588 120.400 0.136 0.000 2.783 166 D HA 0.415 5.056 4.640 0.000 0.000 0.253 166 D C -1.535 174.908 176.300 0.240 0.000 1.206 166 D CA -0.409 53.695 54.000 0.172 0.000 0.740 166 D CB 1.707 42.623 40.800 0.195 0.000 1.313 166 D HN 0.127 nan 8.370 nan 0.000 0.427 167 I N 1.462 122.167 120.570 0.224 0.000 2.359 167 I HA 0.385 4.555 4.170 0.000 0.000 0.294 167 I C -0.470 175.846 176.117 0.331 0.000 0.987 167 I CA -0.715 60.736 61.300 0.251 0.000 1.225 167 I CB 1.167 39.258 38.000 0.152 0.000 1.366 167 I HN 0.215 nan 8.210 nan 0.000 0.466 168 W N 5.956 127.301 121.300 0.076 0.000 2.335 168 W HA 0.492 5.152 4.660 0.000 0.000 0.307 168 W C -0.472 176.078 176.519 0.052 0.000 1.117 168 W CA -0.464 56.919 57.345 0.064 0.000 1.228 168 W CB 1.163 30.695 29.460 0.121 0.000 1.240 168 W HN 0.039 nan 8.180 nan 0.000 0.468 169 V N 4.145 124.071 119.914 0.021 0.000 2.547 169 V HA 0.143 4.263 4.120 0.000 0.000 0.299 169 V C -0.138 175.879 176.094 -0.128 0.000 1.040 169 V CA -0.907 61.342 62.300 -0.086 0.000 0.913 169 V CB 1.796 33.447 31.823 -0.286 0.000 0.992 169 V HN 0.278 nan 8.190 nan 0.000 0.449 170 D N 3.198 123.561 120.400 -0.062 0.000 2.352 170 D HA 0.202 4.843 4.640 0.000 0.000 0.245 170 D C 0.699 176.926 176.300 -0.122 0.000 1.224 170 D CA -0.101 53.871 54.000 -0.046 0.000 0.879 170 D CB 1.230 42.044 40.800 0.024 0.000 1.057 170 D HN 0.307 nan 8.370 nan 0.000 0.491 171 I N 7.008 127.462 120.570 -0.194 0.000 2.110 171 I HA -0.130 4.040 4.170 0.000 0.000 0.236 171 I C -0.525 175.663 176.117 0.119 0.000 1.068 171 I CA 0.834 62.036 61.300 -0.163 0.000 1.333 171 I CB -1.194 36.725 38.000 -0.136 0.000 1.054 171 I HN 0.470 nan 8.210 nan 0.000 0.402 172 P HA -0.182 nan 4.420 nan 0.000 0.218 172 P C 0.948 178.313 177.300 0.109 0.000 1.148 172 P CA 1.664 64.834 63.100 0.116 0.000 0.822 172 P CB -0.023 31.723 31.700 0.076 0.000 0.784 173 E N -0.941 119.314 120.200 0.092 0.000 2.498 173 E HA 0.060 4.410 4.350 0.000 0.000 0.203 173 E C -0.109 176.553 176.600 0.103 0.000 1.013 173 E CA -0.177 56.270 56.400 0.079 0.000 0.927 173 E CB 0.041 29.771 29.700 0.050 0.000 1.012 173 E HN 0.285 nan 8.360 nan 0.000 0.482 174 Q N 0.521 120.424 119.800 0.171 0.000 2.448 174 Q HA -0.203 4.137 4.340 0.000 0.000 0.356 174 Q C -0.360 175.731 176.000 0.151 0.000 1.430 174 Q CA 0.776 56.737 55.803 0.262 0.000 1.011 174 Q CB -1.530 27.349 28.738 0.235 0.000 1.203 174 Q HN 0.379 nan 8.270 nan 0.000 0.351 175 M N -3.076 116.585 119.600 0.103 0.000 2.682 175 M HA 0.756 5.236 4.480 0.000 0.000 0.272 175 M C -1.281 175.048 176.300 0.049 0.000 1.232 175 M CA -0.816 54.523 55.300 0.064 0.000 0.849 175 M CB 1.534 34.157 32.600 0.038 0.000 1.695 175 M HN 0.045 nan 8.290 nan 0.000 0.481 176 A N 1.869 124.715 122.820 0.043 0.000 2.444 176 A HA 0.418 4.738 4.320 0.000 0.000 0.287 176 A C 0.672 178.268 177.584 0.020 0.000 1.195 176 A CA -0.472 51.596 52.037 0.051 0.000 0.858 176 A CB -0.058 18.969 19.000 0.046 0.000 1.117 176 A HN 0.816 nan 8.150 nan 0.000 0.521 177 R N 1.420 121.956 120.500 0.060 0.000 2.080 177 R HA 0.180 4.520 4.340 0.000 0.000 0.222 177 R C -0.633 175.478 176.300 -0.315 0.000 1.107 177 R CA 1.137 57.209 56.100 -0.048 0.000 0.980 177 R CB -0.091 30.310 30.300 0.169 0.000 0.879 177 R HN 0.679 nan 8.270 nan 0.000 0.439 178 F N -0.591 119.417 119.950 0.096 0.000 2.613 178 F HA 0.436 4.963 4.527 0.000 0.000 0.310 178 F C -0.319 175.511 175.800 0.049 0.000 1.085 178 F CA -0.885 57.135 58.000 0.034 0.000 0.945 178 F CB 1.566 40.529 39.000 -0.063 0.000 1.298 178 F HN -0.314 nan 8.300 nan 0.000 0.455 179 L N 1.453 122.800 121.223 0.208 0.000 2.322 179 L HA 0.476 4.816 4.340 0.000 0.000 0.279 179 L C -0.347 176.564 176.870 0.069 0.000 1.036 179 L CA -0.690 54.240 54.840 0.149 0.000 0.807 179 L CB 1.808 43.936 42.059 0.115 0.000 1.226 179 L HN 0.608 nan 8.230 nan 0.000 0.433 180 E N 1.832 122.073 120.200 0.068 0.000 2.174 180 E HA 0.404 4.754 4.350 0.000 0.000 0.282 180 E C -1.503 175.119 176.600 0.037 0.000 0.992 180 E CA -0.550 55.837 56.400 -0.023 0.000 0.803 180 E CB 1.782 31.527 29.700 0.074 0.000 1.090 180 E HN 0.269 nan 8.360 nan 0.000 0.396 181 V N 4.934 124.862 119.914 0.023 0.000 2.350 181 V HA 0.156 4.276 4.120 0.000 0.000 0.285 181 V C -0.050 176.064 176.094 0.034 0.000 1.014 181 V CA -0.733 61.598 62.300 0.053 0.000 0.831 181 V CB 1.397 33.290 31.823 0.117 0.000 1.000 181 V HN 0.708 nan 8.190 nan 0.000 0.433 182 E N 4.816 125.030 120.200 0.023 0.000 2.299 182 E HA 0.307 4.657 4.350 0.000 0.000 0.272 182 E C -0.401 176.198 176.600 -0.002 0.000 1.043 182 E CA -0.256 56.151 56.400 0.012 0.000 0.895 182 E CB 0.619 30.327 29.700 0.013 0.000 1.011 182 E HN 0.562 nan 8.360 nan 0.000 0.432 183 L N 3.837 125.062 121.223 0.002 0.000 2.505 183 L HA 0.132 4.472 4.340 0.000 0.000 0.226 183 L C 1.596 178.456 176.870 -0.017 0.000 1.211 183 L CA -0.572 54.263 54.840 -0.008 0.000 0.828 183 L CB 0.046 42.116 42.059 0.018 0.000 1.331 183 L HN 0.493 nan 8.230 nan 0.000 0.513 184 K N 0.738 121.126 120.400 -0.020 0.000 2.281 184 K HA -0.163 4.157 4.320 0.000 0.000 0.203 184 K C 1.034 177.628 176.600 -0.009 0.000 1.046 184 K CA 1.374 57.650 56.287 -0.018 0.000 0.938 184 K CB -0.182 32.309 32.500 -0.015 0.000 0.737 184 K HN 0.695 nan 8.250 nan 0.000 0.458 185 D N -2.289 118.108 120.400 -0.005 0.000 2.463 185 D HA 0.111 4.751 4.640 0.000 0.000 0.224 185 D C 0.590 176.888 176.300 -0.003 0.000 1.174 185 D CA 0.442 54.440 54.000 -0.004 0.000 0.829 185 D CB 0.087 40.885 40.800 -0.002 0.000 0.993 185 D HN 0.208 nan 8.370 nan 0.000 0.497 186 G N 1.334 110.133 108.800 -0.003 0.000 2.166 186 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 186 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 186 G C 0.446 175.346 174.900 -0.000 0.000 0.986 186 G CA 0.728 45.828 45.100 -0.000 0.000 0.683 186 G HN 0.708 nan 8.290 nan 0.000 0.527 187 S N -1.413 114.285 115.700 -0.003 0.000 2.707 187 S HA 0.834 5.304 4.470 0.000 0.000 0.276 187 S C -0.012 174.584 174.600 -0.007 0.000 1.179 187 S CA 0.267 58.462 58.200 -0.008 0.000 0.992 187 S CB 2.454 65.646 63.200 -0.014 0.000 1.030 187 S HN 0.561 nan 8.310 nan 0.000 0.554 188 T N 0.253 114.794 114.554 -0.021 0.000 2.906 188 T HA 0.677 5.027 4.350 0.000 0.000 0.295 188 T C -0.791 173.867 174.700 -0.071 0.000 1.061 188 T CA -0.624 61.458 62.100 -0.031 0.000 1.000 188 T CB 1.363 70.217 68.868 -0.022 0.000 1.103 188 T HN 0.678 nan 8.240 nan 0.000 0.486 189 R N 1.165 121.620 120.500 -0.075 0.000 2.836 189 R HA 0.685 5.025 4.340 0.000 0.000 0.269 189 R C -1.263 174.921 176.300 -0.193 0.000 1.010 189 R CA -0.839 55.185 56.100 -0.126 0.000 0.930 189 R CB 1.620 31.893 30.300 -0.045 0.000 1.218 189 R HN 0.400 nan 8.270 nan 0.000 0.473 190 L N 2.597 123.654 121.223 -0.276 0.000 2.322 190 L HA 0.474 4.814 4.340 0.000 0.000 0.281 190 L C -0.942 175.912 176.870 -0.026 0.000 1.014 190 L CA -0.957 53.701 54.840 -0.304 0.000 0.815 190 L CB 1.397 43.008 42.059 -0.747 0.000 1.247 190 L HN 0.269 nan 8.230 nan 0.000 0.421 191 L N 4.682 125.979 121.223 0.124 0.000 2.307 191 L HA 0.483 4.823 4.340 0.000 0.000 0.284 191 L C -2.236 174.775 176.870 0.234 0.000 1.023 191 L CA -1.870 53.065 54.840 0.159 0.000 0.810 191 L CB 1.707 43.833 42.059 0.112 0.000 1.231 191 L HN 0.225 nan 8.230 nan 0.000 0.423 192 P HA 0.123 nan 4.420 nan 0.000 0.271 192 P C 0.964 178.137 177.300 -0.212 0.000 1.226 192 P CA -0.260 62.643 63.100 -0.328 0.000 0.765 192 P CB 0.593 32.152 31.700 -0.234 0.000 0.835 193 M N 2.399 121.839 119.600 -0.266 0.000 2.267 193 M HA -0.163 4.317 4.480 0.000 0.000 0.263 193 M C 1.444 177.689 176.300 -0.091 0.000 1.063 193 M CA 1.856 57.084 55.300 -0.120 0.000 1.090 193 M CB -0.769 31.771 32.600 -0.101 0.000 1.392 193 M HN 0.445 nan 8.290 nan 0.000 0.422 194 Q N -1.757 117.966 119.800 -0.129 0.000 2.228 194 Q HA 0.050 4.390 4.340 0.000 0.000 0.211 194 Q C 0.870 176.826 176.000 -0.074 0.000 0.890 194 Q CA 0.330 56.079 55.803 -0.090 0.000 0.953 194 Q CB 0.069 28.747 28.738 -0.100 0.000 1.053 194 Q HN 0.380 nan 8.270 nan 0.000 0.471 195 M N -0.071 119.488 119.600 -0.070 0.000 2.075 195 M HA 0.116 4.596 4.480 0.000 0.000 0.358 195 M C -0.225 176.048 176.300 -0.044 0.000 0.855 195 M CA 0.042 55.306 55.300 -0.060 0.000 1.148 195 M CB 1.561 34.120 32.600 -0.069 0.000 2.163 195 M HN 0.084 nan 8.290 nan 0.000 0.734 196 V N 0.079 119.977 119.914 -0.025 0.000 2.997 196 V HA 0.751 4.871 4.120 0.000 0.000 0.311 196 V C -0.462 175.640 176.094 0.013 0.000 1.066 196 V CA -0.707 61.596 62.300 0.005 0.000 1.039 196 V CB 1.523 33.367 31.823 0.035 0.000 1.081 196 V HN 0.263 nan 8.190 nan 0.000 0.467 197 K N 2.313 122.737 120.400 0.040 0.000 2.535 197 K HA 0.558 4.878 4.320 0.000 0.000 0.253 197 K C -1.341 175.300 176.600 0.068 0.000 0.953 197 K CA -0.482 55.837 56.287 0.053 0.000 0.863 197 K CB 1.427 33.972 32.500 0.075 0.000 1.111 197 K HN 0.673 nan 8.250 nan 0.000 0.431 198 V N 6.125 126.069 119.914 0.051 0.000 2.352 198 V HA 0.127 4.247 4.120 0.000 0.000 0.253 198 V C 0.421 176.542 176.094 0.045 0.000 1.083 198 V CA -0.171 62.159 62.300 0.050 0.000 0.993 198 V CB 0.105 31.953 31.823 0.042 0.000 1.111 198 V HN 0.789 nan 8.190 nan 0.000 0.490 199 Q N 2.444 122.273 119.800 0.049 0.000 2.179 199 Q HA 0.229 4.569 4.340 0.000 0.000 0.174 199 Q C 1.561 177.577 176.000 0.027 0.000 1.044 199 Q CA 0.220 56.044 55.803 0.035 0.000 1.105 199 Q CB 0.450 29.207 28.738 0.030 0.000 1.213 199 Q HN 0.770 nan 8.270 nan 0.000 0.574 200 S N -0.314 115.397 115.700 0.018 0.000 2.439 200 S HA -0.066 4.404 4.470 0.000 0.000 0.224 200 S C 0.980 175.589 174.600 0.015 0.000 1.029 200 S CA 0.943 59.153 58.200 0.016 0.000 0.946 200 S CB -0.073 63.134 63.200 0.012 0.000 0.797 200 S HN 0.725 nan 8.310 nan 0.000 0.504 201 N N 1.413 120.120 118.700 0.011 0.000 2.177 201 N HA 0.188 4.928 4.740 0.000 0.000 0.218 201 N C 0.132 175.648 175.510 0.010 0.000 1.182 201 N CA -0.357 52.697 53.050 0.008 0.000 0.882 201 N CB 0.411 38.899 38.487 0.001 0.000 1.052 201 N HN 0.559 nan 8.380 nan 0.000 0.519 202 R N -0.415 120.097 120.500 0.019 0.000 2.824 202 R HA 0.257 4.597 4.340 0.000 0.000 0.267 202 R C -2.408 173.923 176.300 0.051 0.000 1.035 202 R CA -0.611 55.505 56.100 0.028 0.000 0.887 202 R CB 1.074 31.383 30.300 0.016 0.000 1.262 202 R HN -0.125 nan 8.270 nan 0.000 0.487 203 V N 3.728 123.683 119.914 0.067 0.000 2.417 203 V HA 0.425 4.545 4.120 0.000 0.000 0.291 203 V C -0.830 175.352 176.094 0.148 0.000 1.024 203 V CA -0.413 61.943 62.300 0.095 0.000 0.861 203 V CB 1.331 33.202 31.823 0.080 0.000 0.985 203 V HN 0.777 nan 8.190 nan 0.000 0.436 204 H N 5.869 124.967 119.070 0.046 0.000 2.594 204 H HA 0.496 5.052 4.556 0.000 0.000 0.304 204 H C -1.064 174.314 175.328 0.083 0.000 1.068 204 H CA -0.652 55.431 56.048 0.058 0.000 1.308 204 H CB 1.766 31.551 29.762 0.039 0.000 1.409 204 H HN 0.574 nan 8.280 nan 0.000 0.460 205 V N 7.196 127.066 119.914 -0.073 0.000 2.320 205 V HA -0.044 4.076 4.120 0.000 0.000 0.265 205 V C 1.407 177.324 176.094 -0.295 0.000 1.048 205 V CA -0.438 61.818 62.300 -0.074 0.000 0.865 205 V CB 0.708 32.659 31.823 0.212 0.000 1.043 205 V HN 0.844 nan 8.190 nan 0.000 0.474 206 N N 4.679 123.144 118.700 -0.392 0.000 2.142 206 N HA -0.151 4.589 4.740 0.000 0.000 0.186 206 N C 1.892 177.318 175.510 -0.141 0.000 1.023 206 N CA 1.484 54.339 53.050 -0.326 0.000 0.852 206 N CB 0.299 38.669 38.487 -0.194 0.000 0.998 206 N HN 0.709 nan 8.380 nan 0.000 0.424 207 A N 0.678 123.423 122.820 -0.125 0.000 1.986 207 A HA -0.061 4.259 4.320 0.000 0.000 0.220 207 A C 0.630 178.142 177.584 -0.119 0.000 1.171 207 A CA 1.020 52.988 52.037 -0.115 0.000 0.640 207 A CB -0.132 18.793 19.000 -0.126 0.000 0.811 207 A HN 0.279 nan 8.150 nan 0.000 0.451 208 L N -0.102 121.057 121.223 -0.107 0.000 2.362 208 L HA 0.398 4.739 4.340 0.000 0.000 0.275 208 L C 0.406 177.367 176.870 0.152 0.000 0.998 208 L CA -0.320 54.468 54.840 -0.085 0.000 0.820 208 L CB 1.706 43.512 42.059 -0.421 0.000 1.270 208 L HN 0.238 nan 8.230 nan 0.000 0.415 209 S N 0.138 115.925 115.700 0.146 0.000 2.610 209 S HA 0.310 4.780 4.470 0.000 0.000 0.273 209 S C 1.314 176.112 174.600 0.330 0.000 1.274 209 S CA 0.001 58.321 58.200 0.200 0.000 1.023 209 S CB 1.173 64.443 63.200 0.117 0.000 0.962 209 S HN 0.705 nan 8.310 nan 0.000 0.523 210 S N 1.262 117.114 115.700 0.252 0.000 2.372 210 S HA -0.300 4.170 4.470 0.000 0.000 0.227 210 S C 1.565 176.312 174.600 0.247 0.000 1.044 210 S CA 1.619 59.937 58.200 0.197 0.000 1.050 210 S CB -1.226 61.975 63.200 0.002 0.000 0.901 210 S HN 0.925 nan 8.310 nan 0.000 0.447 211 D N 1.567 122.066 120.400 0.165 0.000 2.190 211 D HA -0.161 4.480 4.640 0.000 0.000 0.200 211 D C 1.770 178.181 176.300 0.184 0.000 0.992 211 D CA 0.994 55.079 54.000 0.141 0.000 0.854 211 D CB -0.397 40.461 40.800 0.097 0.000 0.936 211 D HN 0.378 nan 8.370 nan 0.000 0.462 212 L N -0.354 121.000 121.223 0.218 0.000 2.478 212 L HA 0.075 4.415 4.340 0.000 0.000 0.223 212 L C 2.090 179.122 176.870 0.270 0.000 1.140 212 L CA 0.429 55.400 54.840 0.220 0.000 0.842 212 L CB -1.328 40.798 42.059 0.112 0.000 0.953 212 L HN -0.065 nan 8.230 nan 0.000 0.452 213 F N 0.271 120.291 119.950 0.117 0.000 2.216 213 F HA -0.200 4.327 4.527 0.000 0.000 0.300 213 F C 2.433 178.257 175.800 0.040 0.000 1.085 213 F CA 1.268 59.324 58.000 0.093 0.000 1.326 213 F CB -0.535 38.494 39.000 0.049 0.000 1.027 213 F HN 0.121 nan 8.300 nan 0.000 0.497 214 A N -0.267 122.671 122.820 0.196 0.000 2.015 214 A HA -0.008 4.312 4.320 0.000 0.000 0.219 214 A C 2.445 180.009 177.584 -0.032 0.000 1.163 214 A CA 1.475 53.554 52.037 0.071 0.000 0.646 214 A CB -1.435 17.602 19.000 0.061 0.000 0.806 214 A HN 0.371 nan 8.150 nan 0.000 0.448 215 G N -0.561 108.220 108.800 -0.032 0.000 2.848 215 G HA2 0.201 4.161 3.960 0.000 0.000 0.208 215 G HA3 0.201 4.161 3.960 0.000 0.000 0.208 215 G C 0.565 175.031 174.900 -0.725 0.000 1.152 215 G CA -0.231 44.750 45.100 -0.197 0.000 0.789 215 G HN 0.470 nan 8.290 nan 0.000 0.531 216 I N 2.009 122.220 120.570 -0.598 0.000 2.742 216 I HA 0.051 4.221 4.170 0.000 0.000 0.287 216 I C -1.889 173.914 176.117 -0.524 0.000 1.186 216 I CA -1.463 59.418 61.300 -0.699 0.000 1.417 216 I CB 0.814 38.660 38.000 -0.257 0.000 1.377 216 I HN -0.067 nan 8.210 nan 0.000 0.556 217 P HA -0.031 nan 4.420 nan 0.000 0.262 217 P C -0.254 176.867 177.300 -0.299 0.000 1.182 217 P CA 0.089 62.959 63.100 -0.382 0.000 0.761 217 P CB 0.294 31.762 31.700 -0.387 0.000 0.795 218 T N 1.149 115.556 114.554 -0.245 0.000 2.874 218 T HA 0.521 4.871 4.350 0.000 0.000 0.281 218 T C 0.394 174.973 174.700 -0.202 0.000 0.994 218 T CA -0.766 61.211 62.100 -0.205 0.000 1.015 218 T CB 0.498 69.274 68.868 -0.152 0.000 1.028 218 T HN 0.115 nan 8.240 nan 0.000 0.523 219 I N 2.601 123.057 120.570 -0.189 0.000 2.440 219 I HA 0.282 4.452 4.170 0.000 0.000 0.294 219 I C 1.660 177.717 176.117 -0.100 0.000 0.995 219 I CA -0.977 60.227 61.300 -0.159 0.000 1.306 219 I CB 1.404 39.309 38.000 -0.159 0.000 1.407 219 I HN 0.751 nan 8.210 nan 0.000 0.501 220 K N 3.111 123.466 120.400 -0.075 0.000 2.137 220 K HA 0.045 4.365 4.320 0.000 0.000 0.202 220 K C 0.391 176.975 176.600 -0.026 0.000 1.052 220 K CA 0.799 57.055 56.287 -0.051 0.000 0.961 220 K CB -0.229 32.242 32.500 -0.049 0.000 0.741 220 K HN 0.550 nan 8.250 nan 0.000 0.452 221 S N 3.976 119.669 115.700 -0.010 0.000 2.422 221 S HA 0.293 4.763 4.470 0.000 0.000 0.308 221 S C -1.958 172.671 174.600 0.049 0.000 1.097 221 S CA -1.351 56.857 58.200 0.013 0.000 1.099 221 S CB 1.657 64.865 63.200 0.014 0.000 0.976 221 S HN 0.130 nan 8.310 nan 0.000 0.471 222 P HA -0.012 nan 4.420 nan 0.000 0.239 222 P C 0.514 177.931 177.300 0.194 0.000 1.184 222 P CA 0.678 63.841 63.100 0.106 0.000 0.760 222 P CB -0.312 31.426 31.700 0.064 0.000 0.884 223 T N -3.148 111.479 114.554 0.121 0.000 3.231 223 T HA 0.269 4.619 4.350 0.000 0.000 0.292 223 T C 0.158 174.806 174.700 -0.087 0.000 1.001 223 T CA -0.508 61.585 62.100 -0.012 0.000 0.920 223 T CB -0.025 68.798 68.868 -0.074 0.000 1.140 223 T HN 0.320 nan 8.240 nan 0.000 0.525 224 E N 0.170 120.453 120.200 0.138 0.000 2.412 224 E HA 0.626 4.976 4.350 0.000 0.000 0.279 224 E C -1.541 175.236 176.600 0.295 0.000 0.984 224 E CA -1.367 55.120 56.400 0.145 0.000 0.788 224 E CB 2.104 31.830 29.700 0.043 0.000 1.277 224 E HN 0.056 nan 8.360 nan 0.000 0.455 225 V N -0.446 119.623 119.914 0.258 0.000 2.680 225 V HA 0.576 4.696 4.120 0.000 0.000 0.309 225 V C 0.041 176.150 176.094 0.026 0.000 1.052 225 V CA -0.816 61.516 62.300 0.054 0.000 0.908 225 V CB 1.445 33.207 31.823 -0.102 0.000 1.001 225 V HN 0.803 nan 8.190 nan 0.000 0.431 226 T N 2.470 117.009 114.554 -0.025 0.000 2.902 226 T HA 0.411 4.761 4.350 0.000 0.000 0.280 226 T C 0.920 175.612 174.700 -0.012 0.000 0.992 226 T CA -0.314 61.779 62.100 -0.012 0.000 1.015 226 T CB 1.166 70.017 68.868 -0.029 0.000 1.044 226 T HN 0.532 nan 8.240 nan 0.000 0.520 227 L N 2.248 123.478 121.223 0.011 0.000 2.093 227 L HA 0.051 4.391 4.340 0.000 0.000 0.208 227 L C 2.226 179.107 176.870 0.018 0.000 1.085 227 L CA 1.326 56.182 54.840 0.027 0.000 0.755 227 L CB -1.197 40.883 42.059 0.035 0.000 0.904 227 L HN 0.608 nan 8.230 nan 0.000 0.435 228 L N -0.518 120.706 121.223 0.001 0.000 2.046 228 L HA -0.196 4.144 4.340 0.000 0.000 0.208 228 L C 2.368 179.171 176.870 -0.112 0.000 1.077 228 L CA 1.630 56.459 54.840 -0.018 0.000 0.747 228 L CB -0.418 41.625 42.059 -0.027 0.000 0.896 228 L HN 0.316 nan 8.230 nan 0.000 0.432 229 E N -0.506 119.615 120.200 -0.132 0.000 2.051 229 E HA -0.249 4.101 4.350 0.000 0.000 0.192 229 E C 2.081 178.577 176.600 -0.172 0.000 0.991 229 E CA 1.554 57.837 56.400 -0.194 0.000 0.799 229 E CB -0.176 29.412 29.700 -0.186 0.000 0.748 229 E HN 0.599 nan 8.360 nan 0.000 0.449 230 E N 0.685 120.824 120.200 -0.102 0.000 2.058 230 E HA -0.232 4.118 4.350 0.000 0.000 0.194 230 E C 1.754 178.391 176.600 0.063 0.000 0.997 230 E CA 1.472 57.870 56.400 -0.003 0.000 0.801 230 E CB -0.072 29.695 29.700 0.111 0.000 0.746 230 E HN 0.163 nan 8.360 nan 0.000 0.450 231 D N -0.015 120.417 120.400 0.052 0.000 2.178 231 D HA -0.102 4.538 4.640 0.000 0.000 0.201 231 D C 1.654 177.998 176.300 0.075 0.000 0.980 231 D CA 0.987 55.046 54.000 0.098 0.000 0.842 231 D CB 0.175 41.059 40.800 0.140 0.000 0.948 231 D HN -0.011 nan 8.370 nan 0.000 0.472 232 K N -0.425 119.909 120.400 -0.110 0.000 2.155 232 K HA 0.014 4.334 4.320 0.000 0.000 0.203 232 K C 1.972 178.496 176.600 -0.127 0.000 1.052 232 K CA 0.485 56.589 56.287 -0.305 0.000 0.948 232 K CB 0.150 32.270 32.500 -0.633 0.000 0.728 232 K HN 0.220 nan 8.250 nan 0.000 0.448 233 I N 0.318 120.838 120.570 -0.084 0.000 2.286 233 I HA -0.293 3.877 4.170 0.000 0.000 0.245 233 I C 2.149 178.321 176.117 0.091 0.000 1.104 233 I CA 0.861 62.145 61.300 -0.026 0.000 1.397 233 I CB -0.087 37.871 38.000 -0.070 0.000 1.072 233 I HN 0.199 nan 8.210 nan 0.000 0.417 234 C N 0.697 120.067 119.300 0.117 0.000 2.446 234 C HA 0.009 4.469 4.460 0.000 0.000 0.279 234 C C 2.875 177.928 174.990 0.105 0.000 1.366 234 C CA 0.673 59.759 59.018 0.113 0.000 1.763 234 C CB -1.612 26.194 27.740 0.110 0.000 1.929 234 C HN 0.654 nan 8.230 nan 0.000 0.509 235 G N -0.793 108.093 108.800 0.143 0.000 2.453 235 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 235 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 235 G C 1.398 176.405 174.900 0.179 0.000 1.201 235 G CA 0.948 46.159 45.100 0.185 0.000 0.784 235 G HN 0.544 nan 8.290 nan 0.000 0.545 236 Y N 0.963 121.292 120.300 0.048 0.000 2.224 236 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 236 Y C 2.853 178.739 175.900 -0.022 0.000 1.146 236 Y CA 1.577 59.686 58.100 0.016 0.000 1.182 236 Y CB -0.065 38.372 38.460 -0.037 0.000 0.983 236 Y HN 0.046 nan 8.280 nan 0.000 0.524 237 V N -0.074 119.890 119.914 0.083 0.000 2.323 237 V HA -0.271 3.849 4.120 0.000 0.000 0.244 237 V C 2.623 178.662 176.094 -0.092 0.000 1.041 237 V CA 1.681 63.953 62.300 -0.048 0.000 1.025 237 V CB -1.458 30.353 31.823 -0.019 0.000 0.656 237 V HN 0.519 nan 8.190 nan 0.000 0.451 238 A N 0.694 123.489 122.820 -0.042 0.000 1.972 238 A HA -0.107 4.213 4.320 0.000 0.000 0.219 238 A C 2.367 179.908 177.584 -0.073 0.000 1.169 238 A CA 1.819 53.824 52.037 -0.053 0.000 0.635 238 A CB -1.171 17.816 19.000 -0.021 0.000 0.810 238 A HN 0.553 nan 8.150 nan 0.000 0.446 239 G N -0.612 108.154 108.800 -0.056 0.000 2.479 239 G HA2 0.024 3.984 3.960 0.000 0.000 0.220 239 G HA3 0.024 3.984 3.960 0.000 0.000 0.220 239 G C 1.356 176.214 174.900 -0.070 0.000 1.115 239 G CA 1.109 46.200 45.100 -0.015 0.000 0.757 239 G HN 0.711 nan 8.290 nan 0.000 0.560 240 G N 0.499 109.204 108.800 -0.159 0.000 2.534 240 G HA2 -0.007 3.954 3.960 0.000 0.000 0.217 240 G HA3 -0.007 3.954 3.960 0.000 0.000 0.217 240 G C 1.675 176.499 174.900 -0.127 0.000 1.128 240 G CA 0.286 45.294 45.100 -0.152 0.000 0.784 240 G HN 0.441 nan 8.290 nan 0.000 0.542 241 L N -0.445 120.693 121.223 -0.142 0.000 2.017 241 L HA -0.006 4.334 4.340 0.000 0.000 0.208 241 L C 2.853 179.614 176.870 -0.182 0.000 1.073 241 L CA 1.334 56.092 54.840 -0.136 0.000 0.745 241 L CB -0.270 41.715 42.059 -0.122 0.000 0.894 241 L HN 0.272 nan 8.230 nan 0.000 0.432 242 M N -1.623 117.788 119.600 -0.316 0.000 2.216 242 M HA -0.154 4.326 4.480 0.000 0.000 0.264 242 M C 2.259 178.319 176.300 -0.399 0.000 1.080 242 M CA 1.661 56.694 55.300 -0.444 0.000 1.153 242 M CB 0.038 32.192 32.600 -0.743 0.000 1.356 242 M HN 0.079 nan 8.290 nan 0.000 0.432 243 Y N -0.223 120.038 120.300 -0.065 0.000 2.365 243 Y HA 0.184 4.734 4.550 0.000 0.000 0.293 243 Y C 2.363 178.226 175.900 -0.061 0.000 1.119 243 Y CA 0.871 58.933 58.100 -0.063 0.000 1.203 243 Y CB -0.875 37.535 38.460 -0.082 0.000 1.026 243 Y HN 0.311 nan 8.280 nan 0.000 0.549 244 A N -0.164 122.683 122.820 0.045 0.000 2.278 244 A HA 0.369 4.689 4.320 0.000 0.000 0.212 244 A C 2.251 179.843 177.584 0.014 0.000 1.213 244 A CA 0.695 52.745 52.037 0.022 0.000 0.840 244 A CB -0.891 18.102 19.000 -0.012 0.000 0.866 244 A HN 0.309 nan 8.150 nan 0.000 0.489 245 A N 1.486 124.305 122.820 -0.001 0.000 1.917 245 A HA -0.098 4.222 4.320 0.000 0.000 0.219 245 A C 0.247 177.838 177.584 0.012 0.000 1.182 245 A CA 1.958 53.991 52.037 -0.007 0.000 0.633 245 A CB -1.570 17.413 19.000 -0.027 0.000 0.819 245 A HN 0.455 nan 8.150 nan 0.000 0.448 246 P HA -0.164 nan 4.420 nan 0.000 0.216 246 P C 0.906 178.222 177.300 0.028 0.000 1.150 246 P CA 1.567 64.683 63.100 0.027 0.000 0.843 246 P CB -0.068 31.652 31.700 0.033 0.000 0.787 247 K N -1.150 119.269 120.400 0.033 0.000 2.487 247 K HA 0.004 4.324 4.320 0.000 0.000 0.192 247 K C 1.017 177.643 176.600 0.043 0.000 1.027 247 K CA 0.009 56.319 56.287 0.039 0.000 1.054 247 K CB -0.043 32.486 32.500 0.048 0.000 0.824 247 K HN 0.035 nan 8.250 nan 0.000 0.510 248 R N 2.261 122.782 120.500 0.036 0.000 2.196 248 R HA 0.094 4.434 4.340 0.000 0.000 0.340 248 R C -0.873 175.450 176.300 0.039 0.000 1.043 248 R CA -0.279 55.846 56.100 0.042 0.000 0.883 248 R CB 0.416 30.733 30.300 0.028 0.000 1.078 248 R HN -0.122 nan 8.270 nan 0.000 0.462 249 K N 2.342 122.772 120.400 0.050 0.000 2.326 249 K HA 0.067 4.387 4.320 0.000 0.000 0.275 249 K C 0.278 176.903 176.600 0.041 0.000 1.018 249 K CA -0.159 56.152 56.287 0.039 0.000 0.962 249 K CB 1.066 33.589 32.500 0.037 0.000 0.953 249 K HN 0.750 nan 8.250 nan 0.000 0.475 250 S N 0.578 116.294 115.700 0.027 0.000 2.634 250 S HA 0.009 4.479 4.470 0.000 0.000 0.261 250 S C 1.673 176.286 174.600 0.021 0.000 1.271 250 S CA -0.362 57.853 58.200 0.024 0.000 0.985 250 S CB 0.836 64.045 63.200 0.015 0.000 0.968 250 S HN 0.473 nan 8.310 nan 0.000 0.568 251 V N -0.491 119.434 119.914 0.019 0.000 2.363 251 V HA -0.190 3.930 4.120 0.000 0.000 0.254 251 V C 2.055 178.152 176.094 0.005 0.000 1.074 251 V CA 2.044 64.353 62.300 0.014 0.000 1.069 251 V CB -1.788 30.043 31.823 0.012 0.000 0.659 251 V HN 0.676 nan 8.190 nan 0.000 0.455 252 V N 1.211 121.127 119.914 0.004 0.000 2.216 252 V HA -0.190 3.930 4.120 0.000 0.000 0.243 252 V C 3.080 179.173 176.094 -0.002 0.000 1.044 252 V CA 2.599 64.899 62.300 0.001 0.000 0.995 252 V CB -1.448 30.377 31.823 0.003 0.000 0.633 252 V HN 0.674 nan 8.190 nan 0.000 0.446 253 A N -0.408 122.412 122.820 0.000 0.000 2.125 253 A HA -0.039 4.281 4.320 0.000 0.000 0.219 253 A C 2.278 179.854 177.584 -0.014 0.000 1.156 253 A CA 1.851 53.886 52.037 -0.003 0.000 0.671 253 A CB -0.623 18.379 19.000 0.004 0.000 0.794 253 A HN 0.615 nan 8.150 nan 0.000 0.459 254 A N 0.172 122.981 122.820 -0.019 0.000 1.968 254 A HA 0.032 4.352 4.320 0.000 0.000 0.217 254 A C 2.165 179.717 177.584 -0.053 0.000 1.169 254 A CA 1.700 53.708 52.037 -0.049 0.000 0.638 254 A CB -0.472 18.501 19.000 -0.045 0.000 0.812 254 A HN 0.812 nan 8.150 nan 0.000 0.446 255 M N -2.034 117.547 119.600 -0.032 0.000 2.534 255 M HA 0.318 4.798 4.480 0.000 0.000 0.263 255 M C 1.734 178.021 176.300 -0.022 0.000 1.152 255 M CA 1.000 56.283 55.300 -0.027 0.000 1.145 255 M CB -0.335 32.255 32.600 -0.017 0.000 1.333 255 M HN 0.107 nan 8.290 nan 0.000 0.477 256 L N 1.875 123.087 121.223 -0.018 0.000 2.131 256 L HA 0.116 4.456 4.340 0.000 0.000 0.210 256 L C 2.547 179.406 176.870 -0.018 0.000 1.092 256 L CA 1.893 56.725 54.840 -0.014 0.000 0.759 256 L CB -0.707 41.347 42.059 -0.010 0.000 0.903 256 L HN 0.400 nan 8.230 nan 0.000 0.435 257 A N -1.126 121.678 122.820 -0.026 0.000 2.186 257 A HA -0.121 4.199 4.320 0.000 0.000 0.219 257 A C 1.084 178.649 177.584 -0.032 0.000 1.159 257 A CA 1.172 53.190 52.037 -0.032 0.000 0.680 257 A CB -0.560 18.410 19.000 -0.051 0.000 0.787 257 A HN 0.656 nan 8.150 nan 0.000 0.467 258 E N 0.000 120.183 120.200 -0.028 0.000 2.725 258 E HA 0.000 4.350 4.350 0.000 0.000 0.291 258 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 258 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440