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 3bxx_1_D DATA FIRST_RESID 6 DATA SEQUENCE ETVCVTGASG FIGSWLVMRL LERGYTVRAT VRDPTNVKKV KHLLDLPKAE DATA SEQUENCE THLTLWKADL ADEGSFDEAI KGCTGVFHVA TPMDFESKDP ENEVIKPTIE DATA SEQUENCE GMLGIMKSCA AAKTVRRLVF TSSAGTVNIQ EHQLPVYDES CWSDMEFCRA DATA SEQUENCE KKMTAWMYFV SKTLAEQAAW KYAKENNIDF ITIIPTLVVG PFIMSSMPPS DATA SEQUENCE LITALSPITG NEAHYSIIRQ GQFVHLDDLC NAHIYLFENP KAEGRYICSS DATA SEQUENCE HDCIILDLAK MLREKYPEYN IPTEFKGVDE NLKSVCFSSK KLTDLGFEFK DATA SEQUENCE YSLEDMFTGA VDTCRAKGLL PPSH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.734 176.600 0.223 0.000 1.382 6 E CA 0.000 56.469 56.400 0.114 0.000 0.976 6 E CB 0.000 29.790 29.700 0.150 0.000 0.812 7 T N 1.415 116.088 114.554 0.197 0.000 2.897 7 T HA 0.475 4.824 4.350 -0.001 0.000 0.294 7 T C -0.280 174.519 174.700 0.165 0.000 1.004 7 T CA -0.211 62.002 62.100 0.187 0.000 1.106 7 T CB 1.082 70.023 68.868 0.122 0.000 0.949 7 T HN 0.631 nan 8.240 nan 0.000 0.520 8 V N 1.789 121.761 119.914 0.097 0.000 2.876 8 V HA 0.688 4.807 4.120 -0.001 0.000 0.312 8 V C -0.021 176.063 176.094 -0.015 0.000 1.085 8 V CA -1.159 61.108 62.300 -0.055 0.000 0.945 8 V CB 1.354 33.029 31.823 -0.246 0.000 1.017 8 V HN 1.074 nan 8.190 nan 0.000 0.428 9 C N 4.424 123.691 119.300 -0.054 0.000 2.520 9 C HA 0.832 5.292 4.460 -0.001 0.000 0.376 9 C C 0.024 175.057 174.990 0.071 0.000 1.268 9 C CA 0.201 59.223 59.018 0.007 0.000 2.414 9 C CB 0.562 28.287 27.740 -0.025 0.000 2.521 9 C HN 1.005 nan 8.230 nan 0.000 0.618 10 V N 4.787 124.771 119.914 0.117 0.000 2.577 10 V HA 0.351 4.471 4.120 -0.001 0.000 0.294 10 V C 0.219 176.406 176.094 0.156 0.000 1.052 10 V CA -0.300 62.084 62.300 0.141 0.000 0.891 10 V CB 1.967 33.839 31.823 0.082 0.000 1.017 10 V HN 1.048 nan 8.190 nan 0.000 0.436 11 T N 0.797 115.465 114.554 0.191 0.000 2.889 11 T HA 0.597 4.946 4.350 -0.001 0.000 0.291 11 T C 0.918 175.725 174.700 0.178 0.000 0.995 11 T CA 0.468 62.715 62.100 0.246 0.000 1.092 11 T CB 1.448 70.525 68.868 0.349 0.000 0.954 11 T HN 2.171 nan 8.240 nan 0.000 0.506 12 G N 1.272 110.180 108.800 0.180 0.000 2.212 12 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.255 12 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.255 12 G C 0.891 175.852 174.900 0.102 0.000 1.062 12 G CA 0.004 45.180 45.100 0.126 0.000 0.815 12 G HN 1.451 nan 8.290 nan 0.000 0.497 13 A N 0.144 123.028 122.820 0.107 0.000 1.972 13 A HA 0.161 4.481 4.320 -0.001 0.000 0.219 13 A C 2.721 180.370 177.584 0.109 0.000 1.169 13 A CA 2.555 54.646 52.037 0.089 0.000 0.635 13 A CB -0.626 18.422 19.000 0.080 0.000 0.810 13 A HN 1.812 nan 8.150 nan 0.000 0.446 14 S N 0.078 115.846 115.700 0.114 0.000 2.368 14 S HA 0.135 4.604 4.470 -0.001 0.000 0.224 14 S C 1.445 176.216 174.600 0.285 0.000 1.029 14 S CA 0.573 58.878 58.200 0.175 0.000 0.988 14 S CB -1.359 61.910 63.200 0.115 0.000 0.838 14 S HN 0.808 nan 8.310 nan 0.000 0.462 15 G N 0.227 109.130 108.800 0.172 0.000 2.716 15 G HA2 0.301 4.261 3.960 -0.001 0.000 0.251 15 G HA3 0.301 4.261 3.960 -0.001 0.000 0.251 15 G C 0.298 175.296 174.900 0.164 0.000 1.224 15 G CA -0.158 45.032 45.100 0.149 0.000 0.891 15 G HN 0.198 nan 8.290 nan 0.000 0.561 16 F N 0.431 120.353 119.950 -0.046 0.000 2.063 16 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 16 F C 2.363 178.146 175.800 -0.029 0.000 1.109 16 F CA 1.851 59.798 58.000 -0.087 0.000 1.212 16 F CB -0.300 38.586 39.000 -0.191 0.000 0.973 16 F HN 0.283 nan 8.300 nan 0.000 0.480 17 I N -0.298 120.172 120.570 -0.167 0.000 2.141 17 I HA -0.127 4.043 4.170 -0.001 0.000 0.236 17 I C 2.832 178.866 176.117 -0.138 0.000 1.071 17 I CA 1.371 62.497 61.300 -0.290 0.000 1.345 17 I CB -1.394 36.488 38.000 -0.196 0.000 1.066 17 I HN 0.225 nan 8.210 nan 0.000 0.406 18 G N 0.764 109.519 108.800 -0.075 0.000 2.469 18 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.220 18 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.220 18 G C 1.749 176.654 174.900 0.008 0.000 1.136 18 G CA 1.365 46.434 45.100 -0.052 0.000 0.759 18 G HN 0.510 nan 8.290 nan 0.000 0.562 19 S N -0.110 115.641 115.700 0.086 0.000 2.378 19 S HA -0.242 4.227 4.470 -0.001 0.000 0.221 19 S C 2.006 176.677 174.600 0.119 0.000 1.037 19 S CA 1.413 59.706 58.200 0.155 0.000 1.069 19 S CB -1.080 62.282 63.200 0.269 0.000 1.006 19 S HN 0.562 nan 8.310 nan 0.000 0.423 20 W N 2.102 123.360 121.300 -0.071 0.000 2.302 20 W HA -0.208 4.452 4.660 -0.001 0.000 0.320 20 W C 2.269 178.718 176.519 -0.117 0.000 1.241 20 W CA 1.744 59.029 57.345 -0.099 0.000 1.264 20 W CB -0.720 28.631 29.460 -0.181 0.000 1.154 20 W HN 0.372 nan 8.180 nan 0.000 0.483 21 L N 0.826 122.076 121.223 0.045 0.000 2.021 21 L HA -0.263 4.076 4.340 -0.001 0.000 0.215 21 L C 2.378 179.154 176.870 -0.157 0.000 1.074 21 L CA 2.168 56.928 54.840 -0.133 0.000 0.760 21 L CB -1.453 40.429 42.059 -0.295 0.000 0.889 21 L HN -0.144 nan 8.230 nan 0.000 0.433 22 V N -0.663 119.192 119.914 -0.098 0.000 2.237 22 V HA -0.366 3.753 4.120 -0.001 0.000 0.245 22 V C 2.597 178.638 176.094 -0.088 0.000 1.046 22 V CA 2.175 64.431 62.300 -0.074 0.000 1.007 22 V CB -0.615 31.198 31.823 -0.017 0.000 0.638 22 V HN 0.596 nan 8.190 nan 0.000 0.445 23 M N -0.607 118.919 119.600 -0.122 0.000 2.108 23 M HA -0.266 4.214 4.480 -0.001 0.000 0.257 23 M C 2.419 178.598 176.300 -0.203 0.000 1.071 23 M CA 1.974 57.161 55.300 -0.188 0.000 1.093 23 M CB -0.235 32.165 32.600 -0.334 0.000 1.345 23 M HN 0.183 nan 8.290 nan 0.000 0.403 24 R N 0.113 120.474 120.500 -0.233 0.000 2.090 24 R HA -0.003 4.337 4.340 -0.001 0.000 0.228 24 R C 2.136 178.409 176.300 -0.046 0.000 1.110 24 R CA 1.103 57.118 56.100 -0.142 0.000 0.973 24 R CB -0.897 29.346 30.300 -0.096 0.000 0.869 24 R HN 0.483 nan 8.270 nan 0.000 0.440 25 L N 0.626 121.809 121.223 -0.066 0.000 2.042 25 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 25 L C 1.887 178.826 176.870 0.115 0.000 1.076 25 L CA 1.216 56.054 54.840 -0.002 0.000 0.749 25 L CB -0.277 41.695 42.059 -0.144 0.000 0.893 25 L HN 0.116 nan 8.230 nan 0.000 0.432 26 L N -0.843 120.402 121.223 0.036 0.000 2.627 26 L HA 0.009 4.348 4.340 -0.001 0.000 0.232 26 L C 1.400 178.274 176.870 0.006 0.000 1.150 26 L CA 0.139 54.997 54.840 0.030 0.000 0.917 26 L CB -0.203 41.876 42.059 0.032 0.000 1.104 26 L HN 0.221 nan 8.230 nan 0.000 0.445 27 E N 0.425 120.624 120.200 -0.002 0.000 2.496 27 E HA 0.051 4.401 4.350 -0.001 0.000 0.200 27 E C 1.463 178.070 176.600 0.011 0.000 1.016 27 E CA -0.087 56.305 56.400 -0.012 0.000 0.962 27 E CB 0.444 30.116 29.700 -0.046 0.000 1.071 27 E HN 0.326 nan 8.360 nan 0.000 0.457 28 R N -1.954 118.561 120.500 0.024 0.000 2.716 28 R HA 0.189 4.528 4.340 -0.001 0.000 0.186 28 R C 0.922 177.188 176.300 -0.057 0.000 0.830 28 R CA 0.989 57.102 56.100 0.022 0.000 1.059 28 R CB 1.025 31.396 30.300 0.119 0.000 1.531 28 R HN 0.134 nan 8.270 nan 0.000 0.633 29 G N -0.546 108.201 108.800 -0.089 0.000 2.234 29 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.153 29 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.153 29 G C -0.573 174.157 174.900 -0.283 0.000 1.013 29 G CA -0.388 44.590 45.100 -0.203 0.000 0.712 29 G HN 0.109 nan 8.290 nan 0.000 0.491 30 Y N 1.541 121.776 120.300 -0.109 0.000 2.299 30 Y HA 0.531 5.080 4.550 -0.001 0.000 0.335 30 Y C 1.105 176.890 175.900 -0.191 0.000 1.287 30 Y CA 0.829 58.881 58.100 -0.081 0.000 1.424 30 Y CB 0.981 39.446 38.460 0.008 0.000 1.326 30 Y HN 0.048 nan 8.280 nan 0.000 0.567 31 T N 1.629 116.250 114.554 0.111 0.000 2.840 31 T HA 0.609 4.958 4.350 -0.001 0.000 0.287 31 T C -0.909 173.899 174.700 0.182 0.000 0.991 31 T CA -0.735 61.442 62.100 0.128 0.000 0.964 31 T CB 0.941 69.939 68.868 0.218 0.000 0.954 31 T HN 0.309 nan 8.240 nan 0.000 0.438 32 V N 3.072 123.087 119.914 0.168 0.000 2.815 32 V HA 0.558 4.678 4.120 -0.001 0.000 0.314 32 V C -0.014 176.188 176.094 0.180 0.000 1.064 32 V CA -1.254 61.130 62.300 0.141 0.000 0.952 32 V CB 2.191 34.070 31.823 0.094 0.000 1.020 32 V HN 0.753 nan 8.190 nan 0.000 0.439 33 R N 2.130 122.739 120.500 0.182 0.000 2.423 33 R HA 0.598 4.937 4.340 -0.001 0.000 0.293 33 R C -0.160 176.309 176.300 0.281 0.000 1.196 33 R CA -0.306 55.971 56.100 0.294 0.000 1.262 33 R CB 1.295 31.691 30.300 0.160 0.000 1.116 33 R HN 0.811 nan 8.270 nan 0.000 0.566 34 A N 2.002 124.974 122.820 0.253 0.000 2.450 34 A HA 0.210 4.530 4.320 -0.001 0.000 0.255 34 A C 0.608 178.342 177.584 0.250 0.000 1.096 34 A CA -0.050 52.100 52.037 0.187 0.000 0.778 34 A CB 0.347 19.410 19.000 0.105 0.000 1.031 34 A HN 0.608 nan 8.150 nan 0.000 0.494 35 T N 0.228 114.916 114.554 0.223 0.000 2.807 35 T HA 0.657 5.007 4.350 -0.001 0.000 0.279 35 T C -0.149 174.650 174.700 0.164 0.000 0.993 35 T CA -0.001 62.236 62.100 0.228 0.000 0.970 35 T CB 0.742 69.780 68.868 0.283 0.000 0.950 35 T HN 1.716 nan 8.240 nan 0.000 0.441 36 V N 1.718 121.698 119.914 0.110 0.000 3.156 36 V HA 0.684 4.804 4.120 -0.001 0.000 0.311 36 V C 0.731 176.845 176.094 0.035 0.000 1.208 36 V CA -1.276 61.066 62.300 0.069 0.000 1.063 36 V CB 1.918 33.762 31.823 0.035 0.000 1.098 36 V HN 0.865 nan 8.190 nan 0.000 0.452 37 R N -0.792 119.718 120.500 0.016 0.000 2.164 37 R HA 0.267 4.606 4.340 -0.001 0.000 0.198 37 R C -0.237 176.047 176.300 -0.027 0.000 1.028 37 R CA 0.674 56.767 56.100 -0.012 0.000 1.083 37 R CB 0.260 30.553 30.300 -0.010 0.000 1.026 37 R HN 0.887 nan 8.270 nan 0.000 0.514 38 D N 1.111 121.497 120.400 -0.024 0.000 2.458 38 D HA 0.151 4.790 4.640 -0.001 0.000 0.258 38 D C -1.798 174.484 176.300 -0.030 0.000 1.134 38 D CA -2.418 51.563 54.000 -0.031 0.000 0.915 38 D CB 1.383 42.163 40.800 -0.034 0.000 1.028 38 D HN -0.092 nan 8.370 nan 0.000 0.508 39 P HA -0.148 nan 4.420 nan 0.000 0.221 39 P C 0.807 178.078 177.300 -0.047 0.000 1.141 39 P CA 1.049 64.120 63.100 -0.048 0.000 0.794 39 P CB -0.160 31.500 31.700 -0.066 0.000 0.764 40 T N -4.627 109.904 114.554 -0.039 0.000 3.278 40 T HA 0.095 4.444 4.350 -0.001 0.000 0.251 40 T C 0.691 175.377 174.700 -0.023 0.000 1.039 40 T CA -0.449 61.631 62.100 -0.033 0.000 0.935 40 T CB -0.921 67.928 68.868 -0.031 0.000 1.034 40 T HN -0.082 nan 8.240 nan 0.000 0.575 41 N N 1.737 120.425 118.700 -0.019 0.000 3.091 41 N HA 0.145 4.885 4.740 -0.001 0.000 0.255 41 N C 1.262 176.774 175.510 0.002 0.000 1.204 41 N CA -0.303 52.743 53.050 -0.005 0.000 0.990 41 N CB 0.503 38.989 38.487 -0.002 0.000 1.260 41 N HN 0.074 nan 8.380 nan 0.000 0.502 42 V N 2.403 122.317 119.914 0.001 0.000 2.353 42 V HA -0.386 3.733 4.120 -0.001 0.000 0.260 42 V C 2.518 178.632 176.094 0.033 0.000 1.091 42 V CA 2.444 64.748 62.300 0.006 0.000 1.088 42 V CB -0.644 31.185 31.823 0.010 0.000 0.672 42 V HN 0.633 nan 8.190 nan 0.000 0.455 43 K N 0.668 121.101 120.400 0.055 0.000 2.020 43 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 43 K C 2.046 178.742 176.600 0.160 0.000 1.050 43 K CA 1.869 58.220 56.287 0.107 0.000 0.929 43 K CB -0.273 32.279 32.500 0.087 0.000 0.714 43 K HN 0.344 nan 8.250 nan 0.000 0.443 44 K N 0.417 120.873 120.400 0.094 0.000 2.442 44 K HA -0.047 4.272 4.320 -0.001 0.000 0.198 44 K C 1.872 178.392 176.600 -0.133 0.000 1.042 44 K CA 1.359 57.697 56.287 0.086 0.000 0.958 44 K CB 0.327 32.857 32.500 0.049 0.000 0.766 44 K HN 0.392 nan 8.250 nan 0.000 0.474 45 V N -2.900 116.906 119.914 -0.181 0.000 3.251 45 V HA 0.117 4.237 4.120 -0.001 0.000 0.239 45 V C 2.222 178.164 176.094 -0.253 0.000 1.332 45 V CA -0.039 62.118 62.300 -0.238 0.000 1.224 45 V CB -0.223 31.533 31.823 -0.112 0.000 1.004 45 V HN -0.048 nan 8.190 nan 0.000 0.464 46 K N 1.448 121.770 120.400 -0.130 0.000 2.074 46 K HA -0.279 4.040 4.320 -0.001 0.000 0.209 46 K C 2.365 178.947 176.600 -0.030 0.000 1.048 46 K CA 2.434 58.695 56.287 -0.043 0.000 0.926 46 K CB -0.451 32.069 32.500 0.034 0.000 0.713 46 K HN 0.872 nan 8.250 nan 0.000 0.444 47 H N -0.004 119.088 119.070 0.036 0.000 2.421 47 H HA -0.103 4.453 4.556 -0.001 0.000 0.298 47 H C 2.035 177.380 175.328 0.029 0.000 1.087 47 H CA 1.175 57.249 56.048 0.043 0.000 1.330 47 H CB -0.466 29.342 29.762 0.077 0.000 1.388 47 H HN 0.255 nan 8.280 nan 0.000 0.526 48 L N 0.369 121.475 121.223 -0.194 0.000 2.217 48 L HA -0.040 4.300 4.340 -0.001 0.000 0.211 48 L C 2.490 179.331 176.870 -0.048 0.000 1.107 48 L CA 0.559 55.342 54.840 -0.097 0.000 0.783 48 L CB -0.078 41.893 42.059 -0.147 0.000 0.919 48 L HN 0.207 nan 8.230 nan 0.000 0.442 49 L N -1.339 119.852 121.223 -0.054 0.000 2.357 49 L HA -0.004 4.336 4.340 -0.001 0.000 0.211 49 L C 1.672 178.535 176.870 -0.013 0.000 1.075 49 L CA 0.165 54.986 54.840 -0.033 0.000 0.830 49 L CB -0.269 41.764 42.059 -0.043 0.000 0.996 49 L HN 0.102 nan 8.230 nan 0.000 0.467 50 D N 0.781 121.180 120.400 -0.002 0.000 2.351 50 D HA -0.019 4.621 4.640 -0.001 0.000 0.216 50 D C 0.868 177.173 176.300 0.007 0.000 0.968 50 D CA 0.687 54.693 54.000 0.010 0.000 0.899 50 D CB -0.108 40.710 40.800 0.029 0.000 0.907 50 D HN 0.190 nan 8.370 nan 0.000 0.514 51 L N 2.971 124.197 121.223 0.004 0.000 2.513 51 L HA 0.103 4.443 4.340 -0.001 0.000 0.272 51 L C -1.818 175.051 176.870 -0.002 0.000 1.187 51 L CA -1.497 53.340 54.840 -0.006 0.000 0.895 51 L CB -0.138 41.915 42.059 -0.010 0.000 1.147 51 L HN -0.171 nan 8.230 nan 0.000 0.483 52 P HA -0.095 nan 4.420 nan 0.000 0.263 52 P C -0.281 177.034 177.300 0.024 0.000 1.175 52 P CA 0.207 63.310 63.100 0.005 0.000 0.761 52 P CB 0.316 32.014 31.700 -0.003 0.000 0.794 53 K N 0.053 120.475 120.400 0.038 0.000 3.291 53 K HA -0.189 4.130 4.320 -0.001 0.000 0.290 53 K C 0.963 177.614 176.600 0.085 0.000 1.235 53 K CA 0.709 57.043 56.287 0.078 0.000 0.848 53 K CB -2.338 30.241 32.500 0.131 0.000 1.295 53 K HN 0.554 nan 8.250 nan 0.000 0.497 54 A N 0.982 123.828 122.820 0.043 0.000 1.898 54 A HA -0.089 4.231 4.320 -0.001 0.000 0.214 54 A C 2.007 179.601 177.584 0.016 0.000 1.183 54 A CA 1.159 53.216 52.037 0.035 0.000 0.622 54 A CB -0.088 18.918 19.000 0.010 0.000 0.824 54 A HN 0.430 nan 8.150 nan 0.000 0.444 55 E N -0.348 119.849 120.200 -0.005 0.000 2.118 55 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 55 E C 2.044 178.612 176.600 -0.054 0.000 0.992 55 E CA 1.822 58.205 56.400 -0.028 0.000 0.804 55 E CB -0.199 29.483 29.700 -0.030 0.000 0.741 55 E HN 0.831 nan 8.360 nan 0.000 0.458 56 T N -2.680 111.820 114.554 -0.090 0.000 3.037 56 T HA 0.039 4.389 4.350 -0.001 0.000 0.252 56 T C 1.468 175.954 174.700 -0.356 0.000 1.073 56 T CA 0.392 62.352 62.100 -0.233 0.000 1.091 56 T CB 0.156 68.836 68.868 -0.315 0.000 0.935 56 T HN 0.128 nan 8.240 nan 0.000 0.488 57 H N -0.801 118.288 119.070 0.031 0.000 3.400 57 H HA 0.446 5.002 4.556 -0.001 0.000 0.251 57 H C -0.102 175.262 175.328 0.060 0.000 1.040 57 H CA -0.562 55.517 56.048 0.051 0.000 1.175 57 H CB 0.588 30.383 29.762 0.056 0.000 1.487 57 H HN 0.240 nan 8.280 nan 0.000 0.505 58 L N 3.032 124.339 121.223 0.139 0.000 2.312 58 L HA 0.383 4.723 4.340 -0.001 0.000 0.281 58 L C 0.251 177.162 176.870 0.068 0.000 1.070 58 L CA -0.131 54.771 54.840 0.103 0.000 0.805 58 L CB 1.195 43.292 42.059 0.062 0.000 1.174 58 L HN 0.186 nan 8.230 nan 0.000 0.434 59 T N 3.163 117.773 114.554 0.094 0.000 2.906 59 T HA 0.701 5.050 4.350 -0.001 0.000 0.295 59 T C -0.543 174.153 174.700 -0.007 0.000 1.061 59 T CA -0.887 61.225 62.100 0.020 0.000 1.000 59 T CB 1.165 70.109 68.868 0.127 0.000 1.103 59 T HN 0.517 nan 8.240 nan 0.000 0.486 60 L N 1.141 122.217 121.223 -0.246 0.000 2.342 60 L HA 0.762 5.101 4.340 -0.001 0.000 0.271 60 L C -1.226 175.313 176.870 -0.550 0.000 1.008 60 L CA -0.946 53.777 54.840 -0.196 0.000 0.818 60 L CB 1.845 43.813 42.059 -0.151 0.000 1.296 60 L HN 0.723 nan 8.230 nan 0.000 0.427 61 W N 0.879 122.174 121.300 -0.008 0.000 3.032 61 W HA 0.446 5.106 4.660 -0.000 0.000 0.335 61 W C -0.417 176.071 176.519 -0.052 0.000 1.154 61 W CA -0.659 56.671 57.345 -0.026 0.000 1.204 61 W CB 1.718 31.169 29.460 -0.015 0.000 1.416 61 W HN 0.221 nan 8.180 nan 0.000 0.521 62 K N 2.148 122.626 120.400 0.131 0.000 2.354 62 K HA 0.760 5.079 4.320 -0.001 0.000 0.257 62 K C -0.908 175.649 176.600 -0.071 0.000 1.062 62 K CA -0.158 56.135 56.287 0.010 0.000 0.971 62 K CB 0.166 32.653 32.500 -0.021 0.000 1.305 62 K HN 0.568 nan 8.250 nan 0.000 0.449 63 A N 3.106 125.832 122.820 -0.156 0.000 2.475 63 A HA 0.478 4.798 4.320 -0.001 0.000 0.301 63 A C -1.694 175.701 177.584 -0.314 0.000 1.059 63 A CA -0.786 50.986 52.037 -0.442 0.000 0.710 63 A CB 1.664 20.038 19.000 -1.043 0.000 1.288 63 A HN 0.690 nan 8.150 nan 0.000 0.408 64 D N 1.482 121.700 120.400 -0.305 0.000 2.780 64 D HA 0.430 5.070 4.640 -0.001 0.000 0.242 64 D C 0.646 177.025 176.300 0.133 0.000 1.135 64 D CA -0.498 53.484 54.000 -0.030 0.000 0.859 64 D CB 1.754 42.534 40.800 -0.034 0.000 1.530 64 D HN 0.320 nan 8.370 nan 0.000 0.493 65 L N 2.431 123.839 121.223 0.309 0.000 2.131 65 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 65 L C 2.328 179.302 176.870 0.173 0.000 1.092 65 L CA 1.372 56.417 54.840 0.342 0.000 0.759 65 L CB -0.177 42.028 42.059 0.243 0.000 0.903 65 L HN 0.504 nan 8.230 nan 0.000 0.435 66 A N -1.456 121.424 122.820 0.100 0.000 2.066 66 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 66 A C 0.488 178.092 177.584 0.034 0.000 1.157 66 A CA 0.790 52.857 52.037 0.049 0.000 0.670 66 A CB -0.238 18.776 19.000 0.023 0.000 0.804 66 A HN 0.221 nan 8.150 nan 0.000 0.453 67 D N 1.152 121.570 120.400 0.031 0.000 2.456 67 D HA 0.211 4.851 4.640 -0.001 0.000 0.219 67 D C -0.245 176.064 176.300 0.015 0.000 1.126 67 D CA -0.124 53.876 54.000 0.000 0.000 0.890 67 D CB 0.401 41.176 40.800 -0.041 0.000 1.025 67 D HN 0.449 nan 8.370 nan 0.000 0.511 68 E N 0.489 120.700 120.200 0.018 0.000 2.608 68 E HA 0.075 4.425 4.350 -0.001 0.000 0.259 68 E C 1.223 177.831 176.600 0.012 0.000 0.951 68 E CA 0.836 57.247 56.400 0.020 0.000 0.945 68 E CB 0.391 30.091 29.700 0.001 0.000 0.916 68 E HN 0.721 nan 8.360 nan 0.000 0.477 69 G N 2.668 111.487 108.800 0.031 0.000 2.363 69 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.238 69 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.238 69 G C 1.093 175.995 174.900 0.003 0.000 1.062 69 G CA 0.820 45.930 45.100 0.016 0.000 0.629 69 G HN 0.824 nan 8.290 nan 0.000 0.514 70 S N -0.006 115.659 115.700 -0.058 0.000 2.444 70 S HA -0.087 4.383 4.470 -0.001 0.000 0.244 70 S C 1.817 176.202 174.600 -0.357 0.000 1.025 70 S CA 2.070 60.127 58.200 -0.239 0.000 0.995 70 S CB -0.510 62.453 63.200 -0.395 0.000 0.781 70 S HN 0.598 nan 8.310 nan 0.000 0.496 71 F N 1.856 121.771 119.950 -0.059 0.000 2.754 71 F HA 0.230 4.756 4.527 -0.000 0.000 0.297 71 F C 1.902 177.625 175.800 -0.128 0.000 1.122 71 F CA -0.228 57.720 58.000 -0.087 0.000 1.400 71 F CB -0.212 38.727 39.000 -0.102 0.000 1.117 71 F HN 0.031 nan 8.300 nan 0.000 0.587 72 D N 1.159 121.576 120.400 0.027 0.000 2.177 72 D HA -0.231 4.409 4.640 -0.001 0.000 0.189 72 D C 2.131 178.358 176.300 -0.123 0.000 1.002 72 D CA 2.010 55.986 54.000 -0.039 0.000 0.845 72 D CB -0.497 40.278 40.800 -0.042 0.000 0.960 72 D HN 0.369 nan 8.370 nan 0.000 0.447 73 E N 1.327 121.416 120.200 -0.185 0.000 2.077 73 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 73 E C 2.241 178.455 176.600 -0.642 0.000 0.989 73 E CA 1.166 57.351 56.400 -0.359 0.000 0.800 73 E CB -0.600 28.892 29.700 -0.347 0.000 0.746 73 E HN 0.257 nan 8.360 nan 0.000 0.452 74 A N 1.907 124.345 122.820 -0.637 0.000 1.884 74 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 74 A C 2.404 179.746 177.584 -0.404 0.000 1.197 74 A CA 1.923 53.545 52.037 -0.692 0.000 0.637 74 A CB -0.814 18.038 19.000 -0.246 0.000 0.827 74 A HN 0.249 nan 8.150 nan 0.000 0.450 75 I N -0.979 119.457 120.570 -0.224 0.000 2.584 75 I HA -0.068 4.101 4.170 -0.001 0.000 0.255 75 I C 0.683 176.722 176.117 -0.131 0.000 1.145 75 I CA 0.201 61.418 61.300 -0.138 0.000 1.462 75 I CB -0.137 37.812 38.000 -0.084 0.000 1.102 75 I HN 0.143 nan 8.210 nan 0.000 0.433 76 K N 1.384 121.692 120.400 -0.152 0.000 2.511 76 K HA -0.042 4.277 4.320 -0.001 0.000 0.277 76 K C 1.097 177.635 176.600 -0.103 0.000 1.025 76 K CA 1.045 57.260 56.287 -0.120 0.000 1.112 76 K CB 0.011 32.429 32.500 -0.137 0.000 0.859 76 K HN 0.464 nan 8.250 nan 0.000 0.485 77 G N 1.861 110.631 108.800 -0.051 0.000 2.579 77 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.222 77 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.222 77 G C 0.444 175.347 174.900 0.005 0.000 1.201 77 G CA -0.035 45.055 45.100 -0.017 0.000 0.710 77 G HN 0.792 nan 8.290 nan 0.000 0.516 78 C N 1.461 120.756 119.300 -0.008 0.000 2.649 78 C HA 0.657 5.117 4.460 -0.001 0.000 0.377 78 C C 2.169 177.194 174.990 0.057 0.000 1.321 78 C CA 0.830 59.863 59.018 0.025 0.000 2.368 78 C CB 0.462 28.196 27.740 -0.011 0.000 2.597 78 C HN 0.856 nan 8.230 nan 0.000 0.678 79 T N -1.451 113.182 114.554 0.132 0.000 3.065 79 T HA 0.399 4.748 4.350 -0.001 0.000 0.252 79 T C 0.693 175.600 174.700 0.344 0.000 1.099 79 T CA 0.610 62.846 62.100 0.227 0.000 1.063 79 T CB -0.125 68.933 68.868 0.316 0.000 0.948 79 T HN 1.274 nan 8.240 nan 0.000 0.506 80 G N 0.257 109.095 108.800 0.064 0.000 2.659 80 G HA2 0.574 4.533 3.960 -0.001 0.000 0.296 80 G HA3 0.574 4.533 3.960 -0.001 0.000 0.296 80 G C -1.878 172.751 174.900 -0.451 0.000 1.369 80 G CA -0.669 44.188 45.100 -0.405 0.000 0.937 80 G HN 0.184 nan 8.290 nan 0.000 0.485 81 V N 0.761 120.374 119.914 -0.502 0.000 2.577 81 V HA 0.435 4.554 4.120 -0.001 0.000 0.303 81 V C -1.206 174.620 176.094 -0.446 0.000 1.042 81 V CA -0.684 61.420 62.300 -0.327 0.000 0.872 81 V CB 1.551 33.280 31.823 -0.157 0.000 0.998 81 V HN 0.621 nan 8.190 nan 0.000 0.423 82 F N 3.337 123.222 119.950 -0.109 0.000 2.329 82 F HA 0.344 4.870 4.527 -0.001 0.000 0.362 82 F C 0.750 176.582 175.800 0.054 0.000 1.113 82 F CA -0.582 57.392 58.000 -0.044 0.000 1.212 82 F CB 0.012 38.924 39.000 -0.146 0.000 1.509 82 F HN 0.605 nan 8.300 nan 0.000 0.546 83 H N 2.327 121.480 119.070 0.138 0.000 3.325 83 H HA 0.124 4.680 4.556 -0.001 0.000 0.242 83 H C 0.549 175.977 175.328 0.167 0.000 1.117 83 H CA -0.163 55.970 56.048 0.141 0.000 1.470 83 H CB 0.371 30.238 29.762 0.175 0.000 1.573 83 H HN 0.432 nan 8.280 nan 0.000 0.501 84 V N 4.093 123.998 119.914 -0.014 0.000 3.085 84 V HA 0.193 4.313 4.120 -0.001 0.000 0.245 84 V C 1.578 177.570 176.094 -0.170 0.000 1.114 84 V CA 0.573 62.802 62.300 -0.119 0.000 1.108 84 V CB -0.719 31.051 31.823 -0.088 0.000 0.798 84 V HN 0.888 nan 8.190 nan 0.000 0.471 85 A N 0.271 123.028 122.820 -0.105 0.000 2.583 85 A HA 0.366 4.686 4.320 -0.001 0.000 0.231 85 A C 0.383 177.933 177.584 -0.056 0.000 1.065 85 A CA 1.252 53.281 52.037 -0.013 0.000 0.760 85 A CB -0.004 19.099 19.000 0.171 0.000 1.001 85 A HN 0.372 nan 8.150 nan 0.000 0.509 86 T N 2.586 117.170 114.554 0.050 0.000 3.225 86 T HA 0.514 4.863 4.350 -0.001 0.000 0.356 86 T C -3.002 171.751 174.700 0.088 0.000 1.460 86 T CA -0.612 61.534 62.100 0.077 0.000 1.126 86 T CB 1.222 70.127 68.868 0.061 0.000 1.321 86 T HN 0.690 nan 8.240 nan 0.000 0.478 87 P HA 0.524 nan 4.420 nan 0.000 0.276 87 P C 0.111 177.420 177.300 0.014 0.000 1.230 87 P CA -0.404 62.719 63.100 0.037 0.000 0.776 87 P CB 0.421 32.124 31.700 0.005 0.000 0.888 88 M N 1.223 120.859 119.600 0.059 0.000 1.960 88 M HA 0.260 4.739 4.480 -0.001 0.000 0.229 88 M C 0.304 176.568 176.300 -0.061 0.000 1.234 88 M CA -0.050 55.322 55.300 0.119 0.000 0.952 88 M CB -0.570 32.158 32.600 0.212 0.000 1.294 88 M HN 0.483 nan 8.290 nan 0.000 0.514 89 D N -0.970 119.404 120.400 -0.043 0.000 2.683 89 D HA 0.369 5.009 4.640 -0.001 0.000 0.309 89 D C 0.196 176.519 176.300 0.038 0.000 1.238 89 D CA -0.322 53.611 54.000 -0.110 0.000 0.936 89 D CB -0.284 40.347 40.800 -0.280 0.000 1.001 89 D HN 0.508 nan 8.370 nan 0.000 0.505 90 F N 1.957 121.883 119.950 -0.040 0.000 2.053 90 F HA -0.006 4.521 4.527 -0.001 0.000 0.292 90 F C 2.188 177.976 175.800 -0.019 0.000 1.125 90 F CA 2.199 60.191 58.000 -0.015 0.000 1.193 90 F CB -0.332 38.662 39.000 -0.010 0.000 0.996 90 F HN 0.227 nan 8.300 nan 0.000 0.470 91 E N -0.006 120.401 120.200 0.345 0.000 2.274 91 E HA 0.016 4.366 4.350 -0.001 0.000 0.194 91 E C 1.289 177.893 176.600 0.006 0.000 0.996 91 E CA 0.867 57.380 56.400 0.188 0.000 0.840 91 E CB -1.321 28.542 29.700 0.272 0.000 0.772 91 E HN 0.518 nan 8.360 nan 0.000 0.491 92 S N -1.954 113.739 115.700 -0.012 0.000 3.521 92 S HA -0.236 4.233 4.470 -0.001 0.000 0.362 92 S C 1.387 175.974 174.600 -0.021 0.000 1.044 92 S CA 1.429 59.604 58.200 -0.041 0.000 1.091 92 S CB -2.576 60.581 63.200 -0.072 0.000 0.908 92 S HN 1.155 nan 8.310 nan 0.000 0.473 93 K N 0.497 120.896 120.400 -0.002 0.000 2.225 93 K HA 0.246 4.566 4.320 -0.001 0.000 0.204 93 K C 0.660 177.270 176.600 0.015 0.000 1.047 93 K CA 0.907 57.199 56.287 0.008 0.000 0.970 93 K CB 0.122 32.631 32.500 0.015 0.000 0.939 93 K HN 0.391 nan 8.250 nan 0.000 0.472 94 D N -0.272 120.134 120.400 0.010 0.000 2.552 94 D HA 0.311 4.951 4.640 -0.001 0.000 0.285 94 D C -2.359 173.940 176.300 -0.003 0.000 1.206 94 D CA -2.072 51.939 54.000 0.019 0.000 0.826 94 D CB 1.451 42.264 40.800 0.022 0.000 1.179 94 D HN -0.033 nan 8.370 nan 0.000 0.508 95 P HA -0.147 nan 4.420 nan 0.000 0.215 95 P C 1.382 178.627 177.300 -0.092 0.000 1.153 95 P CA 0.649 63.669 63.100 -0.134 0.000 0.853 95 P CB 0.460 31.985 31.700 -0.291 0.000 0.788 96 E N -0.153 120.060 120.200 0.023 0.000 2.136 96 E HA -0.238 4.112 4.350 -0.001 0.000 0.202 96 E C 1.545 178.156 176.600 0.018 0.000 1.019 96 E CA 1.418 57.854 56.400 0.060 0.000 0.819 96 E CB -0.505 29.264 29.700 0.115 0.000 0.739 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 N N -0.347 118.359 118.700 0.009 0.000 2.402 97 N HA -0.069 4.671 4.740 -0.001 0.000 0.174 97 N C 1.809 177.311 175.510 -0.013 0.000 1.027 97 N CA 0.355 53.407 53.050 0.003 0.000 0.891 97 N CB 0.001 38.495 38.487 0.011 0.000 1.016 97 N HN 0.197 nan 8.380 nan 0.000 0.439 98 E N 0.768 120.950 120.200 -0.031 0.000 2.016 98 E HA -0.044 4.306 4.350 -0.001 0.000 0.190 98 E C 1.869 178.424 176.600 -0.076 0.000 0.985 98 E CA 0.970 57.344 56.400 -0.044 0.000 0.802 98 E CB 0.354 30.023 29.700 -0.052 0.000 0.762 98 E HN 0.002 nan 8.360 nan 0.000 0.448 99 V N -0.080 119.749 119.914 -0.142 0.000 2.672 99 V HA -0.002 4.118 4.120 -0.001 0.000 0.242 99 V C 2.057 178.076 176.094 -0.126 0.000 1.059 99 V CA 0.682 62.865 62.300 -0.195 0.000 1.081 99 V CB -0.159 31.420 31.823 -0.408 0.000 0.752 99 V HN 0.207 nan 8.190 nan 0.000 0.472 100 I N 0.160 120.668 120.570 -0.102 0.000 2.206 100 I HA -0.123 4.047 4.170 -0.001 0.000 0.239 100 I C 2.542 178.663 176.117 0.006 0.000 1.078 100 I CA 1.474 62.757 61.300 -0.028 0.000 1.367 100 I CB -0.371 37.636 38.000 0.011 0.000 1.078 100 I HN 0.153 nan 8.210 nan 0.000 0.413 101 K N 0.895 121.299 120.400 0.006 0.000 2.059 101 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 101 K C -0.608 175.997 176.600 0.007 0.000 1.050 101 K CA 2.123 58.415 56.287 0.010 0.000 0.927 101 K CB -0.893 31.612 32.500 0.009 0.000 0.714 101 K HN 0.188 nan 8.250 nan 0.000 0.447 102 P HA -0.047 nan 4.420 nan 0.000 0.217 102 P C 0.882 178.205 177.300 0.039 0.000 1.154 102 P CA 1.520 64.634 63.100 0.024 0.000 0.841 102 P CB 0.004 31.720 31.700 0.025 0.000 0.788 103 T N -0.631 113.949 114.554 0.044 0.000 2.833 103 T HA -0.093 4.256 4.350 -0.001 0.000 0.269 103 T C 1.758 176.493 174.700 0.059 0.000 1.054 103 T CA 1.131 63.283 62.100 0.086 0.000 1.135 103 T CB -0.926 68.007 68.868 0.108 0.000 0.869 103 T HN 0.057 nan 8.240 nan 0.000 0.466 104 I N 0.792 121.378 120.570 0.027 0.000 2.206 104 I HA -0.051 4.119 4.170 -0.001 0.000 0.239 104 I C 2.810 178.891 176.117 -0.060 0.000 1.078 104 I CA 1.224 62.519 61.300 -0.008 0.000 1.367 104 I CB -0.304 37.699 38.000 0.004 0.000 1.078 104 I HN 0.148 nan 8.210 nan 0.000 0.413 105 E N 0.846 121.018 120.200 -0.047 0.000 2.110 105 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 105 E C 2.262 178.802 176.600 -0.099 0.000 0.988 105 E CA 1.131 57.488 56.400 -0.073 0.000 0.804 105 E CB -0.229 29.448 29.700 -0.038 0.000 0.745 105 E HN 0.578 nan 8.360 nan 0.000 0.458 106 G N 1.234 109.997 108.800 -0.062 0.000 2.433 106 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.216 106 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.216 106 G C 1.477 176.220 174.900 -0.262 0.000 1.186 106 G CA 1.102 46.153 45.100 -0.082 0.000 0.779 106 G HN 0.160 nan 8.290 nan 0.000 0.543 107 M N 0.612 120.072 119.600 -0.233 0.000 2.163 107 M HA -0.055 4.425 4.480 -0.001 0.000 0.258 107 M C 2.448 178.487 176.300 -0.434 0.000 1.071 107 M CA 1.548 56.624 55.300 -0.372 0.000 1.093 107 M CB -0.856 31.556 32.600 -0.313 0.000 1.285 107 M HN 0.169 nan 8.290 nan 0.000 0.420 108 L N -0.593 120.400 121.223 -0.382 0.000 2.081 108 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 108 L C 2.434 179.033 176.870 -0.452 0.000 1.080 108 L CA 1.377 55.922 54.840 -0.492 0.000 0.754 108 L CB -1.569 40.220 42.059 -0.450 0.000 0.893 108 L HN 0.652 nan 8.230 nan 0.000 0.433 109 G N 0.470 109.081 108.800 -0.315 0.000 2.586 109 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.218 109 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.218 109 G C 1.502 176.239 174.900 -0.271 0.000 1.216 109 G CA 1.083 46.047 45.100 -0.226 0.000 0.786 109 G HN 0.299 nan 8.290 nan 0.000 0.583 110 I N 0.453 120.778 120.570 -0.408 0.000 2.264 110 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 110 I C 2.966 178.883 176.117 -0.334 0.000 1.111 110 I CA 1.143 62.174 61.300 -0.448 0.000 1.382 110 I CB -0.284 37.269 38.000 -0.744 0.000 1.060 110 I HN 0.266 nan 8.210 nan 0.000 0.418 111 M N 0.144 119.517 119.600 -0.379 0.000 2.159 111 M HA -0.218 4.261 4.480 -0.001 0.000 0.263 111 M C 2.242 178.443 176.300 -0.164 0.000 1.063 111 M CA 1.773 56.883 55.300 -0.316 0.000 1.110 111 M CB -0.317 32.020 32.600 -0.438 0.000 1.374 111 M HN 0.158 nan 8.290 nan 0.000 0.411 112 K N -0.090 120.194 120.400 -0.193 0.000 1.965 112 K HA -0.101 4.219 4.320 -0.001 0.000 0.214 112 K C 1.965 178.535 176.600 -0.049 0.000 1.046 112 K CA 1.811 58.060 56.287 -0.063 0.000 0.944 112 K CB -0.436 32.008 32.500 -0.094 0.000 0.726 112 K HN 0.161 nan 8.250 nan 0.000 0.441 113 S N 0.883 116.537 115.700 -0.075 0.000 2.428 113 S HA -0.223 4.247 4.470 -0.001 0.000 0.240 113 S C 2.152 176.715 174.600 -0.061 0.000 1.036 113 S CA 1.204 59.371 58.200 -0.056 0.000 1.009 113 S CB -0.511 62.665 63.200 -0.039 0.000 0.803 113 S HN 0.364 nan 8.310 nan 0.000 0.486 114 C N 1.023 120.274 119.300 -0.081 0.000 2.457 114 C HA 0.141 4.601 4.460 -0.001 0.000 0.278 114 C C 2.988 177.954 174.990 -0.041 0.000 1.309 114 C CA 0.296 59.272 59.018 -0.070 0.000 1.735 114 C CB -1.451 26.233 27.740 -0.093 0.000 1.992 114 C HN 0.699 nan 8.230 nan 0.000 0.493 115 A N 0.665 123.469 122.820 -0.027 0.000 1.845 115 A HA 0.051 4.371 4.320 -0.001 0.000 0.215 115 A C 2.409 179.984 177.584 -0.015 0.000 1.195 115 A CA 2.089 54.119 52.037 -0.013 0.000 0.616 115 A CB -1.214 17.790 19.000 0.006 0.000 0.832 115 A HN 0.568 nan 8.150 nan 0.000 0.443 116 A N -0.010 122.800 122.820 -0.016 0.000 1.927 116 A HA -0.035 4.285 4.320 -0.001 0.000 0.220 116 A C 2.505 180.076 177.584 -0.021 0.000 1.185 116 A CA 2.706 54.733 52.037 -0.017 0.000 0.639 116 A CB -1.195 17.793 19.000 -0.019 0.000 0.820 116 A HN 1.275 nan 8.150 nan 0.000 0.451 117 A N -1.700 121.103 122.820 -0.028 0.000 1.917 117 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 117 A C 1.506 179.080 177.584 -0.018 0.000 1.182 117 A CA 2.532 54.552 52.037 -0.029 0.000 0.633 117 A CB -0.328 18.649 19.000 -0.038 0.000 0.819 117 A HN 0.555 nan 8.150 nan 0.000 0.448 118 K N -3.099 117.294 120.400 -0.013 0.000 3.349 118 K HA -0.143 4.177 4.320 -0.001 0.000 0.310 118 K C 0.808 177.407 176.600 -0.000 0.000 1.267 118 K CA 1.728 58.011 56.287 -0.006 0.000 0.920 118 K CB -2.239 30.258 32.500 -0.005 0.000 1.240 118 K HN 0.615 nan 8.250 nan 0.000 0.453 119 T N -1.938 112.617 114.554 0.001 0.000 2.964 119 T HA 0.189 4.538 4.350 -0.001 0.000 0.250 119 T C 0.269 174.984 174.700 0.026 0.000 0.982 119 T CA 0.209 62.316 62.100 0.013 0.000 0.959 119 T CB 0.582 69.457 68.868 0.011 0.000 1.141 119 T HN -0.070 nan 8.240 nan 0.000 0.494 120 V N 5.007 124.931 119.914 0.016 0.000 2.403 120 V HA 0.111 4.231 4.120 -0.001 0.000 0.265 120 V C 1.690 177.810 176.094 0.044 0.000 1.034 120 V CA 0.017 62.335 62.300 0.031 0.000 1.036 120 V CB 0.254 32.077 31.823 -0.001 0.000 1.032 120 V HN 0.477 nan 8.190 nan 0.000 0.478 121 R N 4.669 125.211 120.500 0.071 0.000 2.119 121 R HA 0.079 4.418 4.340 -0.001 0.000 0.222 121 R C 1.051 177.394 176.300 0.072 0.000 1.088 121 R CA 0.679 56.808 56.100 0.048 0.000 0.984 121 R CB 0.357 30.660 30.300 0.005 0.000 0.884 121 R HN 0.586 nan 8.270 nan 0.000 0.447 122 R N 0.168 120.763 120.500 0.159 0.000 2.563 122 R HA 0.277 4.617 4.340 -0.001 0.000 0.262 122 R C -1.905 174.494 176.300 0.164 0.000 1.128 122 R CA -0.645 55.564 56.100 0.183 0.000 0.969 122 R CB 1.473 31.882 30.300 0.181 0.000 1.251 122 R HN 0.158 nan 8.270 nan 0.000 0.442 123 L N 5.381 126.682 121.223 0.128 0.000 2.275 123 L HA 0.499 4.838 4.340 -0.001 0.000 0.288 123 L C -0.968 176.017 176.870 0.191 0.000 1.046 123 L CA -0.797 54.107 54.840 0.107 0.000 0.805 123 L CB 1.731 43.872 42.059 0.138 0.000 1.193 123 L HN 0.477 nan 8.230 nan 0.000 0.426 124 V N 5.831 125.805 119.914 0.100 0.000 2.293 124 V HA 0.182 4.302 4.120 -0.001 0.000 0.275 124 V C -0.106 176.185 176.094 0.328 0.000 1.021 124 V CA -0.617 61.804 62.300 0.201 0.000 0.815 124 V CB 1.064 33.078 31.823 0.319 0.000 1.025 124 V HN 0.459 nan 8.190 nan 0.000 0.448 125 F N 4.227 124.231 119.950 0.091 0.000 2.467 125 F HA 0.415 4.942 4.527 -0.001 0.000 0.362 125 F C 0.846 176.719 175.800 0.121 0.000 1.090 125 F CA -0.242 57.838 58.000 0.133 0.000 1.202 125 F CB 0.908 39.944 39.000 0.060 0.000 1.113 125 F HN 0.465 nan 8.300 nan 0.000 0.541 126 T N 5.793 120.248 114.554 -0.165 0.000 2.729 126 T HA 0.318 4.668 4.350 -0.001 0.000 0.296 126 T C 0.162 174.324 174.700 -0.896 0.000 0.928 126 T CA -0.246 61.680 62.100 -0.291 0.000 1.045 126 T CB 0.872 69.697 68.868 -0.072 0.000 0.902 126 T HN 0.655 nan 8.240 nan 0.000 0.500 127 S N 2.252 117.547 115.700 -0.676 0.000 2.776 127 S HA 0.793 5.263 4.470 -0.001 0.000 0.306 127 S C -0.314 174.163 174.600 -0.206 0.000 1.114 127 S CA -0.711 57.126 58.200 -0.605 0.000 0.973 127 S CB 1.462 64.503 63.200 -0.265 0.000 1.250 127 S HN 0.671 nan 8.310 nan 0.000 0.549 128 S N -0.318 115.355 115.700 -0.045 0.000 2.526 128 S HA 0.663 5.132 4.470 -0.001 0.000 0.293 128 S C 0.734 175.364 174.600 0.050 0.000 1.092 128 S CA -0.091 58.123 58.200 0.023 0.000 0.980 128 S CB 1.176 64.434 63.200 0.097 0.000 1.048 128 S HN 1.061 nan 8.310 nan 0.000 0.483 129 A N 3.677 126.495 122.820 -0.003 0.000 1.940 129 A HA 0.116 4.435 4.320 -0.001 0.000 0.219 129 A C 2.029 179.624 177.584 0.018 0.000 1.176 129 A CA 1.868 53.877 52.037 -0.048 0.000 0.631 129 A CB -1.537 17.265 19.000 -0.331 0.000 0.814 129 A HN 1.343 nan 8.150 nan 0.000 0.446 130 G N -0.560 108.263 108.800 0.038 0.000 2.615 130 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.213 130 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.213 130 G C 1.393 176.340 174.900 0.078 0.000 1.135 130 G CA 1.693 46.797 45.100 0.007 0.000 0.772 130 G HN 0.731 nan 8.290 nan 0.000 0.542 131 T N -2.722 111.917 114.554 0.142 0.000 3.081 131 T HA 0.158 4.507 4.350 -0.001 0.000 0.255 131 T C 2.027 176.785 174.700 0.096 0.000 1.113 131 T CA 0.887 63.111 62.100 0.207 0.000 1.082 131 T CB 0.289 69.322 68.868 0.275 0.000 0.939 131 T HN 0.013 nan 8.240 nan 0.000 0.506 132 V N 2.926 122.839 119.914 -0.001 0.000 2.391 132 V HA 0.126 4.246 4.120 -0.001 0.000 0.237 132 V C 1.928 177.903 176.094 -0.198 0.000 1.046 132 V CA 1.176 63.398 62.300 -0.130 0.000 1.053 132 V CB -0.429 31.295 31.823 -0.165 0.000 0.704 132 V HN 0.690 nan 8.190 nan 0.000 0.475 133 N N 0.335 118.875 118.700 -0.267 0.000 2.328 133 N HA 0.115 4.854 4.740 -0.001 0.000 0.247 133 N C -0.250 175.121 175.510 -0.232 0.000 1.165 133 N CA -0.153 52.609 53.050 -0.480 0.000 0.873 133 N CB 0.047 38.040 38.487 -0.824 0.000 1.125 133 N HN 0.302 nan 8.380 nan 0.000 0.513 134 I N 2.529 122.998 120.570 -0.169 0.000 2.256 134 I HA 0.206 4.376 4.170 -0.001 0.000 0.294 134 I C 0.253 176.396 176.117 0.043 0.000 1.127 134 I CA 0.034 61.270 61.300 -0.108 0.000 1.247 134 I CB -0.417 37.398 38.000 -0.309 0.000 1.460 134 I HN 0.329 nan 8.210 nan 0.000 0.511 135 Q N 3.665 123.406 119.800 -0.099 0.000 2.534 135 Q HA 0.345 4.685 4.340 -0.001 0.000 0.290 135 Q C -0.104 175.430 176.000 -0.777 0.000 0.991 135 Q CA -0.716 54.814 55.803 -0.455 0.000 0.783 135 Q CB 1.892 30.514 28.738 -0.194 0.000 1.470 135 Q HN 0.422 nan 8.270 nan 0.000 0.406 136 E N -0.143 119.277 120.200 -1.301 0.000 2.333 136 E HA -0.121 4.229 4.350 -0.001 0.000 0.198 136 E C -0.633 175.566 176.600 -0.669 0.000 1.007 136 E CA 1.009 56.816 56.400 -0.988 0.000 0.845 136 E CB 0.195 29.434 29.700 -0.768 0.000 0.766 136 E HN 0.507 nan 8.360 nan 0.000 0.507 137 H N -0.380 118.568 119.070 -0.203 0.000 3.018 137 H HA 0.181 4.737 4.556 -0.001 0.000 0.334 137 H C -1.013 174.297 175.328 -0.029 0.000 0.983 137 H CA -0.884 55.114 56.048 -0.084 0.000 1.363 137 H CB 1.113 30.828 29.762 -0.078 0.000 1.668 137 H HN -0.084 nan 8.280 nan 0.000 0.513 138 Q N 3.253 123.126 119.800 0.121 0.000 2.289 138 Q HA 0.120 4.460 4.340 -0.001 0.000 0.273 138 Q C 0.250 176.266 176.000 0.026 0.000 1.029 138 Q CA -0.059 55.842 55.803 0.163 0.000 0.896 138 Q CB 0.979 29.819 28.738 0.170 0.000 1.182 138 Q HN 0.571 nan 8.270 nan 0.000 0.385 139 L N 5.199 126.328 121.223 -0.158 0.000 2.482 139 L HA -0.020 4.319 4.340 -0.001 0.000 0.273 139 L C -0.950 175.705 176.870 -0.358 0.000 1.228 139 L CA -1.052 53.542 54.840 -0.411 0.000 0.827 139 L CB -0.172 41.388 42.059 -0.831 0.000 1.099 139 L HN 0.441 nan 8.230 nan 0.000 0.494 140 P HA 0.022 nan 4.420 nan 0.000 0.240 140 P C -0.254 176.935 177.300 -0.185 0.000 1.190 140 P CA 0.633 63.636 63.100 -0.160 0.000 0.781 140 P CB 0.501 32.132 31.700 -0.115 0.000 0.931 141 V N -0.860 118.851 119.914 -0.337 0.000 2.932 141 V HA 0.375 4.495 4.120 -0.001 0.000 0.307 141 V C -1.088 174.705 176.094 -0.502 0.000 1.147 141 V CA -0.879 61.253 62.300 -0.280 0.000 0.951 141 V CB 1.848 33.565 31.823 -0.176 0.000 1.031 141 V HN -0.135 nan 8.190 nan 0.000 0.426 142 Y N 2.246 122.347 120.300 -0.332 0.000 2.549 142 Y HA 0.825 5.375 4.550 -0.001 0.000 0.339 142 Y C 0.028 175.683 175.900 -0.407 0.000 1.053 142 Y CA -0.427 57.388 58.100 -0.474 0.000 1.105 142 Y CB 2.128 40.048 38.460 -0.899 0.000 1.258 142 Y HN 0.897 nan 8.280 nan 0.000 0.478 143 D N -0.697 119.597 120.400 -0.177 0.000 2.768 143 D HA 0.145 4.785 4.640 -0.001 0.000 0.327 143 D C -0.601 175.587 176.300 -0.187 0.000 1.302 143 D CA -0.613 53.290 54.000 -0.162 0.000 0.897 143 D CB 1.052 41.773 40.800 -0.132 0.000 1.420 143 D HN 0.466 nan 8.370 nan 0.000 0.494 144 E N -0.602 119.488 120.200 -0.183 0.000 2.494 144 E HA 0.068 4.418 4.350 -0.001 0.000 0.193 144 E C 1.325 177.770 176.600 -0.257 0.000 1.074 144 E CA 0.598 56.856 56.400 -0.238 0.000 0.867 144 E CB 0.016 29.585 29.700 -0.219 0.000 0.924 144 E HN 0.441 nan 8.360 nan 0.000 0.502 145 S N -1.325 114.265 115.700 -0.183 0.000 2.528 145 S HA 0.038 4.508 4.470 -0.001 0.000 0.219 145 S C 0.837 175.379 174.600 -0.096 0.000 0.985 145 S CA -0.456 57.685 58.200 -0.098 0.000 0.914 145 S CB -0.082 63.089 63.200 -0.048 0.000 0.776 145 S HN 0.134 nan 8.310 nan 0.000 0.526 146 C N 2.209 121.382 119.300 -0.212 0.000 2.369 146 C HA 0.614 5.074 4.460 -0.001 0.000 0.358 146 C C -0.666 174.143 174.990 -0.302 0.000 1.274 146 C CA -0.957 57.990 59.018 -0.119 0.000 1.935 146 C CB -1.120 26.622 27.740 0.003 0.000 2.431 146 C HN 0.672 nan 8.230 nan 0.000 0.545 147 W N 2.149 123.481 121.300 0.053 0.000 2.715 147 W HA 0.418 5.078 4.660 -0.001 0.000 0.331 147 W C 0.292 176.851 176.519 0.067 0.000 1.031 147 W CA -0.256 57.130 57.345 0.067 0.000 1.237 147 W CB 1.047 30.553 29.460 0.076 0.000 1.378 147 W HN 0.625 nan 8.180 nan 0.000 0.454 148 S N 1.722 117.584 115.700 0.270 0.000 2.542 148 S HA -0.140 4.330 4.470 -0.001 0.000 0.287 148 S C -0.255 174.493 174.600 0.246 0.000 1.315 148 S CA 0.361 58.682 58.200 0.201 0.000 1.037 148 S CB 0.203 63.508 63.200 0.175 0.000 0.822 148 S HN 0.400 nan 8.310 nan 0.000 0.513 149 D N 1.485 122.020 120.400 0.225 0.000 2.412 149 D HA 0.260 4.900 4.640 -0.001 0.000 0.224 149 D C 0.822 177.280 176.300 0.264 0.000 1.093 149 D CA -0.493 53.645 54.000 0.230 0.000 0.850 149 D CB 0.501 41.423 40.800 0.203 0.000 1.046 149 D HN 0.212 nan 8.370 nan 0.000 0.507 150 M N 2.170 121.895 119.600 0.208 0.000 2.175 150 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 150 M C 1.656 178.041 176.300 0.142 0.000 1.063 150 M CA 1.071 56.480 55.300 0.182 0.000 1.119 150 M CB -0.740 31.948 32.600 0.145 0.000 1.377 150 M HN 0.409 nan 8.290 nan 0.000 0.415 151 E N 0.254 120.537 120.200 0.139 0.000 2.049 151 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 151 E C 1.784 178.468 176.600 0.140 0.000 1.007 151 E CA 1.619 58.088 56.400 0.115 0.000 0.809 151 E CB -0.343 29.426 29.700 0.114 0.000 0.749 151 E HN 0.389 nan 8.360 nan 0.000 0.450 152 F N 0.007 119.984 119.950 0.045 0.000 2.146 152 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 152 F C 2.128 177.959 175.800 0.051 0.000 1.096 152 F CA 1.164 59.190 58.000 0.043 0.000 1.275 152 F CB -0.578 38.453 39.000 0.053 0.000 1.008 152 F HN 0.112 nan 8.300 nan 0.000 0.480 153 C N 1.163 120.503 119.300 0.066 0.000 2.432 153 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 153 C C 2.889 177.787 174.990 -0.154 0.000 1.249 153 C CA 1.189 60.209 59.018 0.003 0.000 1.725 153 C CB -1.145 26.759 27.740 0.273 0.000 2.028 153 C HN 0.439 nan 8.230 nan 0.000 0.477 154 R N 0.935 121.363 120.500 -0.121 0.000 2.073 154 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 154 R C 2.427 178.572 176.300 -0.257 0.000 1.134 154 R CA 1.594 57.548 56.100 -0.244 0.000 0.952 154 R CB -0.704 29.518 30.300 -0.130 0.000 0.850 154 R HN 0.541 nan 8.270 nan 0.000 0.433 155 A N 1.411 124.132 122.820 -0.165 0.000 1.917 155 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 155 A C 1.964 179.423 177.584 -0.208 0.000 1.182 155 A CA 1.738 53.688 52.037 -0.146 0.000 0.633 155 A CB -0.193 18.768 19.000 -0.065 0.000 0.819 155 A HN 0.090 nan 8.150 nan 0.000 0.448 156 K N -1.473 118.746 120.400 -0.302 0.000 2.168 156 K HA 0.095 4.415 4.320 -0.001 0.000 0.201 156 K C 0.118 176.559 176.600 -0.266 0.000 1.049 156 K CA 0.478 56.576 56.287 -0.314 0.000 0.974 156 K CB 0.221 32.401 32.500 -0.534 0.000 0.792 156 K HN 0.263 nan 8.250 nan 0.000 0.463 157 K N 1.227 121.426 120.400 -0.336 0.000 3.244 157 K HA -0.153 4.166 4.320 -0.001 0.000 0.270 157 K C -0.040 176.518 176.600 -0.070 0.000 1.016 157 K CA 0.668 56.713 56.287 -0.404 0.000 0.754 157 K CB -2.017 30.194 32.500 -0.481 0.000 1.326 157 K HN 0.355 nan 8.250 nan 0.000 0.465 158 M N -1.867 117.751 119.600 0.029 0.000 2.197 158 M HA 0.261 4.740 4.480 -0.001 0.000 0.305 158 M C 0.302 176.720 176.300 0.195 0.000 1.162 158 M CA 0.242 55.603 55.300 0.101 0.000 1.099 158 M CB -0.356 32.308 32.600 0.107 0.000 1.430 158 M HN 0.027 nan 8.290 nan 0.000 0.481 159 T N 2.487 117.110 114.554 0.114 0.000 2.866 159 T HA 0.331 4.681 4.350 -0.001 0.000 0.293 159 T C 0.953 175.612 174.700 -0.068 0.000 1.005 159 T CA 1.572 63.696 62.100 0.041 0.000 1.162 159 T CB -0.379 68.482 68.868 -0.011 0.000 0.968 159 T HN 1.316 nan 8.240 nan 0.000 0.530 160 A N 3.347 126.072 122.820 -0.158 0.000 3.031 160 A HA -0.115 4.205 4.320 -0.001 0.000 0.244 160 A C 1.447 178.546 177.584 -0.808 0.000 1.341 160 A CA 1.128 52.939 52.037 -0.377 0.000 0.943 160 A CB -2.616 16.095 19.000 -0.481 0.000 1.122 160 A HN 1.066 nan 8.150 nan 0.000 0.760 161 W N 0.193 121.230 121.300 -0.439 0.000 2.338 161 W HA -0.265 4.394 4.660 -0.001 0.000 0.304 161 W C 1.966 178.398 176.519 -0.145 0.000 1.212 161 W CA 2.120 59.311 57.345 -0.257 0.000 1.264 161 W CB -1.276 28.170 29.460 -0.024 0.000 1.142 161 W HN 0.878 nan 8.180 nan 0.000 0.512 162 M N 0.488 119.350 119.600 -1.230 0.000 2.358 162 M HA -0.160 4.320 4.480 -0.001 0.000 0.264 162 M C 1.020 176.997 176.300 -0.538 0.000 1.064 162 M CA 1.518 56.149 55.300 -1.115 0.000 1.093 162 M CB -2.122 29.713 32.600 -1.275 0.000 1.401 162 M HN 0.078 nan 8.290 nan 0.000 0.440 163 Y N -0.565 119.497 120.300 -0.396 0.000 2.482 163 Y HA 0.147 4.696 4.550 -0.001 0.000 0.270 163 Y C 1.477 177.420 175.900 0.071 0.000 1.152 163 Y CA 0.209 58.207 58.100 -0.170 0.000 1.292 163 Y CB -0.296 38.043 38.460 -0.201 0.000 1.070 163 Y HN 0.055 nan 8.280 nan 0.000 0.528 164 F N -1.604 118.465 119.950 0.198 0.000 2.208 164 F HA -0.017 4.510 4.527 -0.000 0.000 0.282 164 F C 2.196 178.128 175.800 0.219 0.000 1.071 164 F CA 0.192 58.319 58.000 0.211 0.000 1.228 164 F CB -1.226 37.917 39.000 0.238 0.000 1.088 164 F HN -0.278 nan 8.300 nan 0.000 0.512 165 V N 0.632 120.804 119.914 0.430 0.000 2.427 165 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 165 V C 2.470 178.713 176.094 0.249 0.000 1.051 165 V CA 1.864 64.382 62.300 0.363 0.000 1.048 165 V CB -1.084 31.018 31.823 0.465 0.000 0.666 165 V HN 0.463 nan 8.190 nan 0.000 0.456 166 S N 0.594 116.385 115.700 0.151 0.000 2.365 166 S HA -0.264 4.206 4.470 -0.001 0.000 0.221 166 S C 1.899 176.620 174.600 0.202 0.000 1.037 166 S CA 1.267 59.536 58.200 0.115 0.000 1.060 166 S CB -0.529 62.677 63.200 0.011 0.000 0.974 166 S HN 0.487 nan 8.310 nan 0.000 0.427 167 K N 1.084 121.638 120.400 0.255 0.000 2.362 167 K HA 0.067 4.387 4.320 -0.001 0.000 0.200 167 K C 2.099 178.939 176.600 0.399 0.000 1.046 167 K CA 1.190 57.686 56.287 0.348 0.000 0.952 167 K CB -0.903 31.787 32.500 0.317 0.000 0.753 167 K HN 0.534 nan 8.250 nan 0.000 0.466 168 T N 1.647 116.421 114.554 0.366 0.000 2.937 168 T HA 0.102 4.451 4.350 -0.001 0.000 0.260 168 T C 1.916 176.797 174.700 0.302 0.000 1.051 168 T CA 0.379 62.726 62.100 0.410 0.000 1.141 168 T CB 0.106 69.209 68.868 0.392 0.000 0.879 168 T HN 0.069 nan 8.240 nan 0.000 0.459 169 L N 0.787 122.148 121.223 0.229 0.000 2.179 169 L HA 0.091 4.430 4.340 -0.001 0.000 0.208 169 L C 3.021 179.973 176.870 0.136 0.000 1.096 169 L CA 0.994 55.925 54.840 0.151 0.000 0.779 169 L CB -0.801 41.332 42.059 0.123 0.000 0.922 169 L HN 0.246 nan 8.230 nan 0.000 0.443 170 A N 0.284 123.207 122.820 0.172 0.000 1.873 170 A HA -0.238 4.082 4.320 -0.001 0.000 0.215 170 A C 2.255 179.896 177.584 0.095 0.000 1.186 170 A CA 1.710 53.813 52.037 0.110 0.000 0.616 170 A CB -0.430 18.668 19.000 0.163 0.000 0.823 170 A HN 0.416 nan 8.150 nan 0.000 0.442 171 E N -0.461 119.937 120.200 0.331 0.000 2.047 171 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 171 E C 2.168 179.036 176.600 0.447 0.000 0.987 171 E CA 1.294 57.970 56.400 0.461 0.000 0.799 171 E CB -0.148 30.044 29.700 0.821 0.000 0.752 171 E HN 0.733 nan 8.360 nan 0.000 0.449 172 Q N 0.131 120.116 119.800 0.308 0.000 1.927 172 Q HA -0.232 4.108 4.340 -0.001 0.000 0.210 172 Q C 2.278 178.368 176.000 0.150 0.000 1.001 172 Q CA 1.924 57.779 55.803 0.087 0.000 0.862 172 Q CB -0.390 28.269 28.738 -0.131 0.000 0.934 172 Q HN 0.392 nan 8.270 nan 0.000 0.420 173 A N 0.795 123.663 122.820 0.080 0.000 1.997 173 A HA -0.275 4.044 4.320 -0.001 0.000 0.221 173 A C 2.157 179.763 177.584 0.036 0.000 1.172 173 A CA 1.907 53.973 52.037 0.048 0.000 0.645 173 A CB -1.041 17.959 19.000 0.000 0.000 0.813 173 A HN 0.500 nan 8.150 nan 0.000 0.454 174 A N -0.913 121.912 122.820 0.008 0.000 1.829 174 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 174 A C 1.901 179.472 177.584 -0.022 0.000 1.207 174 A CA 1.517 53.474 52.037 -0.135 0.000 0.622 174 A CB -1.325 17.615 19.000 -0.101 0.000 0.846 174 A HN 0.743 nan 8.150 nan 0.000 0.447 175 W N 0.049 121.568 121.300 0.366 0.000 2.290 175 W HA -0.280 4.380 4.660 -0.000 0.000 0.311 175 W C 2.340 178.953 176.519 0.156 0.000 1.238 175 W CA 1.920 59.458 57.345 0.321 0.000 1.255 175 W CB -0.164 29.480 29.460 0.306 0.000 1.145 175 W HN 0.447 nan 8.180 nan 0.000 0.506 176 K N -0.952 119.644 120.400 0.327 0.000 2.160 176 K HA -0.284 4.035 4.320 -0.001 0.000 0.206 176 K C 1.895 178.597 176.600 0.170 0.000 1.047 176 K CA 1.733 58.137 56.287 0.196 0.000 0.930 176 K CB -0.563 32.014 32.500 0.130 0.000 0.720 176 K HN 0.249 nan 8.250 nan 0.000 0.450 177 Y N 0.140 120.433 120.300 -0.012 0.000 2.177 177 Y HA 0.054 4.604 4.550 -0.000 0.000 0.291 177 Y C 2.179 178.041 175.900 -0.063 0.000 1.117 177 Y CA 1.278 59.334 58.100 -0.074 0.000 1.114 177 Y CB -0.494 37.869 38.460 -0.162 0.000 1.017 177 Y HN 0.130 nan 8.280 nan 0.000 0.505 178 A N 0.356 123.199 122.820 0.039 0.000 1.958 178 A HA -0.327 3.992 4.320 -0.001 0.000 0.221 178 A C 2.122 179.764 177.584 0.097 0.000 1.178 178 A CA 2.415 54.460 52.037 0.014 0.000 0.642 178 A CB -0.763 18.251 19.000 0.024 0.000 0.816 178 A HN 0.448 nan 8.150 nan 0.000 0.453 179 K N 0.096 120.597 120.400 0.169 0.000 2.057 179 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 179 K C 1.787 178.403 176.600 0.026 0.000 1.050 179 K CA 2.014 58.379 56.287 0.130 0.000 0.935 179 K CB -0.356 32.240 32.500 0.160 0.000 0.715 179 K HN 0.581 nan 8.250 nan 0.000 0.439 180 E N -0.402 119.779 120.200 -0.031 0.000 2.204 180 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 180 E C 0.268 176.762 176.600 -0.176 0.000 0.989 180 E CA 0.910 57.248 56.400 -0.104 0.000 0.824 180 E CB 0.130 29.746 29.700 -0.140 0.000 0.756 180 E HN 0.334 nan 8.360 nan 0.000 0.477 181 N N 0.428 118.986 118.700 -0.238 0.000 2.299 181 N HA 0.057 4.797 4.740 -0.001 0.000 0.246 181 N C -0.769 174.661 175.510 -0.133 0.000 1.254 181 N CA -0.071 52.831 53.050 -0.247 0.000 0.879 181 N CB 0.781 38.985 38.487 -0.471 0.000 1.214 181 N HN -0.050 nan 8.380 nan 0.000 0.510 182 N N 0.896 119.557 118.700 -0.064 0.000 2.707 182 N HA -0.173 4.567 4.740 -0.001 0.000 0.253 182 N C -0.762 174.748 175.510 0.000 0.000 0.998 182 N CA 0.589 53.634 53.050 -0.008 0.000 0.751 182 N CB -1.015 37.470 38.487 -0.005 0.000 0.920 182 N HN 0.465 nan 8.380 nan 0.000 0.539 183 I N -0.590 119.975 120.570 -0.008 0.000 2.532 183 I HA 0.071 4.241 4.170 -0.001 0.000 0.292 183 I C 0.763 176.924 176.117 0.073 0.000 1.014 183 I CA -0.408 60.892 61.300 0.001 0.000 1.340 183 I CB 0.831 38.793 38.000 -0.063 0.000 1.422 183 I HN 0.044 nan 8.210 nan 0.000 0.528 184 D N 5.813 126.267 120.400 0.089 0.000 2.453 184 D HA 0.132 4.772 4.640 -0.001 0.000 0.223 184 D C -1.068 175.370 176.300 0.230 0.000 1.183 184 D CA -0.067 54.024 54.000 0.152 0.000 0.933 184 D CB 0.020 40.885 40.800 0.108 0.000 1.038 184 D HN 0.095 nan 8.370 nan 0.000 0.513 185 F N 5.196 125.177 119.950 0.052 0.000 2.361 185 F HA 0.327 4.853 4.527 -0.001 0.000 0.364 185 F C -0.428 175.420 175.800 0.079 0.000 1.117 185 F CA -1.309 56.656 58.000 -0.059 0.000 1.071 185 F CB 0.401 39.188 39.000 -0.356 0.000 1.188 185 F HN 0.129 nan 8.300 nan 0.000 0.464 186 I N 3.188 123.824 120.570 0.110 0.000 2.918 186 I HA 0.466 4.636 4.170 -0.001 0.000 0.316 186 I C 0.311 176.292 176.117 -0.227 0.000 1.001 186 I CA -0.602 60.741 61.300 0.072 0.000 1.142 186 I CB 1.677 39.747 38.000 0.116 0.000 1.356 186 I HN 0.600 nan 8.210 nan 0.000 0.524 187 T N 1.822 116.380 114.554 0.007 0.000 3.105 187 T HA 0.671 5.020 4.350 -0.001 0.000 0.321 187 T C -0.814 173.950 174.700 0.107 0.000 1.135 187 T CA -0.679 61.417 62.100 -0.006 0.000 1.053 187 T CB 0.869 69.739 68.868 0.004 0.000 1.133 187 T HN 0.287 nan 8.240 nan 0.000 0.463 188 I N 3.329 123.894 120.570 -0.009 0.000 2.392 188 I HA 0.470 4.640 4.170 -0.001 0.000 0.295 188 I C -0.124 175.973 176.117 -0.033 0.000 0.985 188 I CA -1.328 59.941 61.300 -0.052 0.000 1.221 188 I CB 1.670 39.475 38.000 -0.325 0.000 1.366 188 I HN 0.628 nan 8.210 nan 0.000 0.467 189 I N 7.040 127.619 120.570 0.016 0.000 2.442 189 I HA 0.266 4.435 4.170 -0.001 0.000 0.279 189 I C -2.272 173.857 176.117 0.020 0.000 1.081 189 I CA -1.854 59.456 61.300 0.017 0.000 1.197 189 I CB 0.513 38.550 38.000 0.061 0.000 1.394 189 I HN 0.230 nan 8.210 nan 0.000 0.488 190 P HA 0.110 nan 4.420 nan 0.000 0.269 190 P C 0.238 177.490 177.300 -0.080 0.000 1.215 190 P CA 0.017 63.114 63.100 -0.005 0.000 0.780 190 P CB 0.621 32.329 31.700 0.013 0.000 0.898 191 T N -0.557 113.933 114.554 -0.107 0.000 2.902 191 T HA 0.329 4.679 4.350 -0.001 0.000 0.287 191 T C 0.338 175.010 174.700 -0.047 0.000 1.048 191 T CA -0.925 61.040 62.100 -0.226 0.000 0.941 191 T CB -0.080 68.573 68.868 -0.359 0.000 1.432 191 T HN 0.151 nan 8.240 nan 0.000 0.586 192 L N 2.109 123.350 121.223 0.030 0.000 2.745 192 L HA 0.186 4.525 4.340 -0.001 0.000 0.273 192 L C -0.371 176.550 176.870 0.086 0.000 1.156 192 L CA 0.315 55.220 54.840 0.108 0.000 0.982 192 L CB -0.693 41.519 42.059 0.255 0.000 1.295 192 L HN 0.490 nan 8.230 nan 0.000 0.483 193 V N 6.311 126.250 119.914 0.041 0.000 2.470 193 V HA 0.319 4.439 4.120 -0.001 0.000 0.276 193 V C 0.274 176.374 176.094 0.010 0.000 1.040 193 V CA -0.366 61.957 62.300 0.037 0.000 1.008 193 V CB 1.022 32.884 31.823 0.065 0.000 0.990 193 V HN 0.479 nan 8.190 nan 0.000 0.477 194 V N 3.683 123.510 119.914 -0.146 0.000 2.789 194 V HA 1.042 5.162 4.120 -0.001 0.000 0.311 194 V C 0.404 176.219 176.094 -0.464 0.000 1.073 194 V CA 0.320 62.434 62.300 -0.311 0.000 0.921 194 V CB 1.765 33.233 31.823 -0.592 0.000 1.009 194 V HN 1.199 nan 8.190 nan 0.000 0.426 195 G N 3.962 112.519 108.800 -0.405 0.000 2.333 195 G HA2 0.428 4.388 3.960 -0.001 0.000 0.288 195 G HA3 0.428 4.388 3.960 -0.001 0.000 0.288 195 G C -3.443 171.269 174.900 -0.313 0.000 1.286 195 G CA -0.443 44.274 45.100 -0.639 0.000 0.865 195 G HN 0.559 nan 8.290 nan 0.000 0.506 196 P HA 0.611 nan 4.420 nan 0.000 0.275 196 P C -0.920 176.209 177.300 -0.285 0.000 1.270 196 P CA -0.005 62.914 63.100 -0.301 0.000 0.791 196 P CB 0.424 32.001 31.700 -0.205 0.000 1.089 197 F N -3.117 116.767 119.950 -0.110 0.000 2.744 197 F HA 0.432 4.959 4.527 -0.001 0.000 0.311 197 F C 0.600 176.555 175.800 0.258 0.000 1.144 197 F CA -0.957 57.089 58.000 0.077 0.000 0.938 197 F CB -0.069 39.066 39.000 0.225 0.000 1.292 197 F HN 0.197 nan 8.300 nan 0.000 0.444 198 I N 0.420 121.289 120.570 0.498 0.000 3.708 198 I HA 0.155 4.325 4.170 -0.001 0.000 0.302 198 I C 1.009 177.175 176.117 0.082 0.000 1.255 198 I CA -0.177 61.270 61.300 0.245 0.000 1.362 198 I CB 0.004 38.122 38.000 0.197 0.000 1.100 198 I HN 0.684 nan 8.210 nan 0.000 0.434 199 M N 1.842 121.447 119.600 0.009 0.000 2.219 199 M HA 0.184 4.664 4.480 -0.001 0.000 0.307 199 M C 1.356 177.599 176.300 -0.096 0.000 1.116 199 M CA 0.659 55.633 55.300 -0.544 0.000 1.181 199 M CB 0.501 32.882 32.600 -0.366 0.000 1.410 199 M HN 0.144 nan 8.290 nan 0.000 0.454 200 S N 0.826 116.468 115.700 -0.097 0.000 2.368 200 S HA -0.025 4.444 4.470 -0.001 0.000 0.225 200 S C 0.714 175.360 174.600 0.077 0.000 1.030 200 S CA 0.876 59.115 58.200 0.065 0.000 0.999 200 S CB -0.548 62.717 63.200 0.108 0.000 0.844 200 S HN 0.781 nan 8.310 nan 0.000 0.459 201 S N 1.369 117.079 115.700 0.017 0.000 2.664 201 S HA 0.585 5.054 4.470 -0.001 0.000 0.304 201 S C -0.371 174.132 174.600 -0.162 0.000 1.099 201 S CA -0.901 57.281 58.200 -0.030 0.000 1.003 201 S CB 0.958 64.126 63.200 -0.052 0.000 1.092 201 S HN 0.309 nan 8.310 nan 0.000 0.525 202 M N 3.026 122.519 119.600 -0.179 0.000 2.487 202 M HA 0.055 4.535 4.480 -0.001 0.000 0.398 202 M C -2.562 173.439 176.300 -0.498 0.000 1.685 202 M CA -1.057 54.036 55.300 -0.345 0.000 0.988 202 M CB -0.546 31.916 32.600 -0.229 0.000 2.129 202 M HN 0.206 nan 8.290 nan 0.000 0.485 203 P HA 0.199 nan 4.420 nan 0.000 0.271 203 P C -2.256 174.646 177.300 -0.663 0.000 1.216 203 P CA -1.175 61.416 63.100 -0.847 0.000 0.776 203 P CB 0.207 30.915 31.700 -1.654 0.000 0.881 204 P HA -0.275 nan 4.420 nan 0.000 0.218 204 P C 1.444 178.535 177.300 -0.347 0.000 1.152 204 P CA 2.090 65.003 63.100 -0.312 0.000 0.857 204 P CB -0.264 31.322 31.700 -0.190 0.000 0.787 205 S N -1.736 113.695 115.700 -0.448 0.000 2.461 205 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 205 S C 1.770 176.120 174.600 -0.417 0.000 1.005 205 S CA 0.662 58.649 58.200 -0.355 0.000 0.942 205 S CB -1.252 61.812 63.200 -0.225 0.000 0.776 205 S HN 0.104 nan 8.310 nan 0.000 0.514 206 L N 0.559 121.430 121.223 -0.587 0.000 2.418 206 L HA 0.250 4.589 4.340 -0.001 0.000 0.218 206 L C 2.101 178.727 176.870 -0.407 0.000 1.125 206 L CA 0.366 54.900 54.840 -0.511 0.000 0.835 206 L CB -0.581 41.123 42.059 -0.591 0.000 0.953 206 L HN 0.289 nan 8.230 nan 0.000 0.454 207 I N -0.148 120.171 120.570 -0.417 0.000 2.361 207 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 207 I C 2.360 178.151 176.117 -0.543 0.000 1.133 207 I CA 1.401 62.440 61.300 -0.435 0.000 1.413 207 I CB -0.512 37.223 38.000 -0.441 0.000 1.073 207 I HN 0.218 nan 8.210 nan 0.000 0.424 208 T N 0.499 114.782 114.554 -0.453 0.000 2.852 208 T HA 0.047 4.396 4.350 -0.001 0.000 0.256 208 T C 2.163 176.796 174.700 -0.112 0.000 1.038 208 T CA 1.086 63.043 62.100 -0.238 0.000 1.141 208 T CB -0.298 68.568 68.868 -0.004 0.000 0.869 208 T HN 0.410 nan 8.240 nan 0.000 0.439 209 A N 1.587 124.295 122.820 -0.187 0.000 1.902 209 A HA 0.042 4.362 4.320 -0.001 0.000 0.217 209 A C 2.123 179.684 177.584 -0.038 0.000 1.181 209 A CA 1.202 53.131 52.037 -0.179 0.000 0.623 209 A CB -0.945 17.751 19.000 -0.506 0.000 0.818 209 A HN 0.481 nan 8.150 nan 0.000 0.443 210 L N 1.172 122.322 121.223 -0.123 0.000 2.622 210 L HA -0.079 4.261 4.340 -0.001 0.000 0.233 210 L C 2.534 179.394 176.870 -0.017 0.000 1.156 210 L CA 0.709 55.518 54.840 -0.052 0.000 0.866 210 L CB -0.396 41.579 42.059 -0.140 0.000 0.980 210 L HN 0.600 nan 8.230 nan 0.000 0.448 211 S N -0.038 115.672 115.700 0.017 0.000 2.419 211 S HA -0.073 4.397 4.470 -0.001 0.000 0.235 211 S C -0.650 174.096 174.600 0.242 0.000 1.019 211 S CA 0.532 58.822 58.200 0.149 0.000 0.982 211 S CB -1.443 61.919 63.200 0.271 0.000 0.789 211 S HN 0.276 nan 8.310 nan 0.000 0.490 212 P HA 0.156 nan 4.420 nan 0.000 0.234 212 P C 0.874 178.239 177.300 0.109 0.000 1.167 212 P CA 0.650 63.796 63.100 0.077 0.000 0.763 212 P CB -0.085 31.606 31.700 -0.015 0.000 0.835 213 I N -1.253 119.342 120.570 0.041 0.000 2.726 213 I HA -0.068 4.102 4.170 -0.001 0.000 0.243 213 I C 2.029 178.163 176.117 0.028 0.000 1.082 213 I CA 1.406 62.665 61.300 -0.068 0.000 1.447 213 I CB -1.183 36.634 38.000 -0.305 0.000 1.250 213 I HN -0.091 nan 8.210 nan 0.000 0.453 214 T N -0.660 113.893 114.554 -0.002 0.000 3.098 214 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 214 T C 1.624 176.365 174.700 0.068 0.000 1.145 214 T CA 0.594 62.700 62.100 0.010 0.000 1.092 214 T CB -0.566 68.269 68.868 -0.054 0.000 0.908 214 T HN 0.620 nan 8.240 nan 0.000 0.526 215 G N 1.880 110.785 108.800 0.174 0.000 2.212 215 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.267 215 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.267 215 G C 0.138 175.058 174.900 0.033 0.000 1.002 215 G CA 0.194 45.412 45.100 0.197 0.000 0.729 215 G HN 0.672 nan 8.290 nan 0.000 0.517 216 N N 0.968 119.694 118.700 0.044 0.000 2.498 216 N HA 0.080 4.819 4.740 -0.001 0.000 0.277 216 N C 1.681 177.097 175.510 -0.158 0.000 1.208 216 N CA 0.158 53.202 53.050 -0.010 0.000 1.029 216 N CB 0.176 38.690 38.487 0.046 0.000 1.403 216 N HN 0.451 nan 8.380 nan 0.000 0.500 217 E N 2.257 122.196 120.200 -0.435 0.000 2.113 217 E HA -0.280 4.070 4.350 -0.001 0.000 0.210 217 E C 1.513 177.890 176.600 -0.370 0.000 1.040 217 E CA 1.653 57.628 56.400 -0.709 0.000 0.847 217 E CB -0.311 29.170 29.700 -0.364 0.000 0.755 217 E HN 0.709 nan 8.360 nan 0.000 0.459 218 A N 1.570 124.285 122.820 -0.176 0.000 2.032 218 A HA -0.226 4.093 4.320 -0.001 0.000 0.221 218 A C 1.847 179.284 177.584 -0.246 0.000 1.165 218 A CA 1.645 53.571 52.037 -0.185 0.000 0.645 218 A CB -0.785 18.075 19.000 -0.232 0.000 0.807 218 A HN 0.345 nan 8.150 nan 0.000 0.453 219 H N -2.811 116.252 119.070 -0.011 0.000 2.482 219 H HA -0.043 4.512 4.556 -0.001 0.000 0.286 219 H C 1.644 177.099 175.328 0.211 0.000 1.017 219 H CA 1.117 57.212 56.048 0.079 0.000 1.322 219 H CB -0.199 29.603 29.762 0.068 0.000 1.426 219 H HN 0.564 nan 8.280 nan 0.000 0.546 220 Y N 2.152 122.521 120.300 0.116 0.000 2.173 220 Y HA -0.286 4.263 4.550 -0.001 0.000 0.282 220 Y C 2.970 178.901 175.900 0.052 0.000 1.192 220 Y CA 1.217 59.363 58.100 0.078 0.000 1.176 220 Y CB -0.932 37.580 38.460 0.087 0.000 0.969 220 Y HN 0.271 nan 8.280 nan 0.000 0.519 221 S N -0.076 115.747 115.700 0.205 0.000 2.368 221 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 221 S C 1.933 176.601 174.600 0.113 0.000 1.030 221 S CA 1.511 59.792 58.200 0.135 0.000 0.999 221 S CB -1.141 62.125 63.200 0.110 0.000 0.844 221 S HN 0.485 nan 8.310 nan 0.000 0.459 222 I N 1.899 122.542 120.570 0.122 0.000 2.850 222 I HA -0.020 4.149 4.170 -0.001 0.000 0.266 222 I C 1.901 178.074 176.117 0.093 0.000 1.257 222 I CA 1.066 62.431 61.300 0.107 0.000 1.465 222 I CB -0.479 37.591 38.000 0.116 0.000 1.091 222 I HN 0.509 nan 8.210 nan 0.000 0.467 223 I N -3.183 117.445 120.570 0.096 0.000 4.240 223 I HA 0.232 4.402 4.170 -0.001 0.000 0.331 223 I C 2.126 178.231 176.117 -0.021 0.000 1.381 223 I CA -0.231 61.115 61.300 0.075 0.000 1.136 223 I CB -0.160 37.937 38.000 0.161 0.000 1.137 223 I HN -0.105 nan 8.210 nan 0.000 0.411 224 R N 2.132 122.623 120.500 -0.016 0.000 2.133 224 R HA -0.093 4.247 4.340 -0.001 0.000 0.247 224 R C 0.597 176.867 176.300 -0.051 0.000 1.151 224 R CA 1.895 57.969 56.100 -0.043 0.000 0.971 224 R CB 0.039 30.349 30.300 0.017 0.000 0.866 224 R HN 0.577 nan 8.270 nan 0.000 0.447 225 Q N -0.070 119.710 119.800 -0.033 0.000 3.075 225 Q HA 0.259 4.599 4.340 -0.001 0.000 0.318 225 Q C -0.828 175.117 176.000 -0.092 0.000 0.907 225 Q CA -0.392 55.384 55.803 -0.044 0.000 0.882 225 Q CB 1.874 30.613 28.738 0.003 0.000 1.386 225 Q HN 0.365 nan 8.270 nan 0.000 0.408 226 G N 1.251 109.948 108.800 -0.172 0.000 2.594 226 G HA2 0.290 4.250 3.960 -0.001 0.000 0.243 226 G HA3 0.290 4.250 3.960 -0.001 0.000 0.243 226 G C -0.367 174.172 174.900 -0.602 0.000 1.229 226 G CA 0.096 44.969 45.100 -0.379 0.000 0.843 226 G HN 0.282 nan 8.290 nan 0.000 0.578 227 Q N -0.639 118.699 119.800 -0.769 0.000 2.340 227 Q HA 0.653 4.993 4.340 -0.001 0.000 0.276 227 Q C -1.359 174.330 176.000 -0.518 0.000 1.048 227 Q CA -0.454 54.945 55.803 -0.673 0.000 0.832 227 Q CB 2.495 31.017 28.738 -0.359 0.000 1.373 227 Q HN 0.429 nan 8.270 nan 0.000 0.409 228 F N -0.351 119.595 119.950 -0.007 0.000 2.599 228 F HA 0.846 5.373 4.527 -0.000 0.000 0.311 228 F C -0.577 175.244 175.800 0.034 0.000 1.076 228 F CA -1.208 56.800 58.000 0.014 0.000 0.937 228 F CB 1.493 40.534 39.000 0.069 0.000 1.282 228 F HN 0.393 nan 8.300 nan 0.000 0.460 229 V N 0.305 120.366 119.914 0.245 0.000 3.158 229 V HA 0.466 4.586 4.120 -0.001 0.000 0.311 229 V C -1.184 175.008 176.094 0.163 0.000 1.181 229 V CA -0.578 61.853 62.300 0.218 0.000 1.054 229 V CB 2.556 34.510 31.823 0.218 0.000 1.085 229 V HN 0.844 nan 8.190 nan 0.000 0.446 230 H N 1.826 120.946 119.070 0.083 0.000 2.472 230 H HA 0.294 4.849 4.556 -0.001 0.000 0.335 230 H C 0.440 175.668 175.328 -0.167 0.000 1.136 230 H CA -0.345 55.639 56.048 -0.106 0.000 1.264 230 H CB 2.107 31.754 29.762 -0.192 0.000 1.486 230 H HN 0.588 nan 8.280 nan 0.000 0.517 231 L N 3.160 124.025 121.223 -0.596 0.000 2.083 231 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 231 L C 1.756 178.436 176.870 -0.317 0.000 1.083 231 L CA 1.992 56.489 54.840 -0.572 0.000 0.752 231 L CB -0.817 40.613 42.059 -1.049 0.000 0.899 231 L HN 0.717 nan 8.230 nan 0.000 0.433 232 D N -1.100 119.248 120.400 -0.086 0.000 2.264 232 D HA -0.163 4.476 4.640 -0.001 0.000 0.208 232 D C 1.583 178.110 176.300 0.379 0.000 0.966 232 D CA 0.895 55.064 54.000 0.281 0.000 0.864 232 D CB 0.084 41.090 40.800 0.344 0.000 0.933 232 D HN 0.430 nan 8.370 nan 0.000 0.499 233 D N -0.410 120.231 120.400 0.403 0.000 2.144 233 D HA -0.093 4.547 4.640 -0.001 0.000 0.207 233 D C 2.138 178.713 176.300 0.459 0.000 0.970 233 D CA 0.279 54.599 54.000 0.534 0.000 0.853 233 D CB -0.441 40.788 40.800 0.714 0.000 1.007 233 D HN 0.195 nan 8.370 nan 0.000 0.469 234 L N 1.077 122.496 121.223 0.326 0.000 2.089 234 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 234 L C 2.248 179.270 176.870 0.253 0.000 1.079 234 L CA 1.697 56.661 54.840 0.207 0.000 0.758 234 L CB -0.437 41.704 42.059 0.138 0.000 0.891 234 L HN 0.060 nan 8.230 nan 0.000 0.433 235 C N -0.171 119.267 119.300 0.230 0.000 2.541 235 C HA -0.119 4.341 4.460 -0.001 0.000 0.282 235 C C 2.450 177.565 174.990 0.208 0.000 1.263 235 C CA 1.220 60.360 59.018 0.204 0.000 1.709 235 C CB -1.473 26.415 27.740 0.247 0.000 2.097 235 C HN 0.692 nan 8.230 nan 0.000 0.480 236 N N 1.503 120.366 118.700 0.273 0.000 2.132 236 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 236 N C 1.738 177.456 175.510 0.346 0.000 1.015 236 N CA 1.341 54.578 53.050 0.311 0.000 0.864 236 N CB -0.247 38.451 38.487 0.350 0.000 1.006 236 N HN 0.570 nan 8.380 nan 0.000 0.430 237 A N 0.863 123.816 122.820 0.223 0.000 1.986 237 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 237 A C 1.692 179.163 177.584 -0.188 0.000 1.171 237 A CA 1.576 53.397 52.037 -0.360 0.000 0.640 237 A CB -0.703 17.870 19.000 -0.710 0.000 0.811 237 A HN 0.370 nan 8.150 nan 0.000 0.451 238 H N -0.856 118.174 119.070 -0.068 0.000 2.343 238 H HA 0.113 4.669 4.556 -0.001 0.000 0.303 238 H C 1.909 177.302 175.328 0.108 0.000 1.068 238 H CA 1.728 57.757 56.048 -0.033 0.000 1.359 238 H CB -0.121 29.516 29.762 -0.208 0.000 1.402 238 H HN 0.448 nan 8.280 nan 0.000 0.515 239 I N -0.353 120.314 120.570 0.162 0.000 2.286 239 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 239 I C 1.857 178.152 176.117 0.297 0.000 1.115 239 I CA 1.080 62.522 61.300 0.236 0.000 1.392 239 I CB -0.228 37.862 38.000 0.152 0.000 1.065 239 I HN 0.271 nan 8.210 nan 0.000 0.418 240 Y N 1.313 121.700 120.300 0.144 0.000 2.097 240 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 240 Y C 2.269 178.203 175.900 0.057 0.000 1.152 240 Y CA 1.772 59.936 58.100 0.107 0.000 1.136 240 Y CB -0.154 38.364 38.460 0.095 0.000 0.975 240 Y HN 0.022 nan 8.280 nan 0.000 0.498 241 L N -1.414 119.913 121.223 0.174 0.000 2.395 241 L HA -0.132 4.207 4.340 -0.001 0.000 0.218 241 L C 1.977 178.932 176.870 0.143 0.000 1.130 241 L CA 0.400 55.253 54.840 0.022 0.000 0.826 241 L CB -0.466 41.436 42.059 -0.260 0.000 0.941 241 L HN 0.238 nan 8.230 nan 0.000 0.451 242 F N 1.223 121.245 119.950 0.121 0.000 2.053 242 F HA -0.141 4.386 4.527 -0.001 0.000 0.292 242 F C 2.388 178.225 175.800 0.061 0.000 1.125 242 F CA 1.574 59.641 58.000 0.111 0.000 1.193 242 F CB -0.143 39.007 39.000 0.250 0.000 0.996 242 F HN -0.009 nan 8.300 nan 0.000 0.470 243 E N -0.268 119.984 120.200 0.086 0.000 2.204 243 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 243 E C 0.306 176.792 176.600 -0.190 0.000 0.990 243 E CA 0.696 57.038 56.400 -0.097 0.000 0.821 243 E CB -0.399 29.305 29.700 0.008 0.000 0.750 243 E HN 0.253 nan 8.360 nan 0.000 0.477 244 N N 1.073 119.646 118.700 -0.211 0.000 2.415 244 N HA 0.027 4.767 4.740 -0.001 0.000 0.246 244 N C -1.993 173.475 175.510 -0.070 0.000 1.078 244 N CA -1.459 51.473 53.050 -0.197 0.000 0.942 244 N CB 1.088 39.445 38.487 -0.217 0.000 1.140 244 N HN -0.216 nan 8.380 nan 0.000 0.501 245 P HA -0.193 nan 4.420 nan 0.000 0.215 245 P C 0.276 177.585 177.300 0.015 0.000 1.153 245 P CA 1.492 64.567 63.100 -0.041 0.000 0.853 245 P CB 0.106 31.784 31.700 -0.037 0.000 0.788 246 K N -0.632 119.797 120.400 0.048 0.000 2.555 246 K HA 0.245 4.565 4.320 -0.001 0.000 0.193 246 K C 0.733 177.414 176.600 0.135 0.000 1.032 246 K CA 0.137 56.473 56.287 0.082 0.000 1.004 246 K CB -0.423 32.125 32.500 0.080 0.000 0.804 246 K HN -0.018 nan 8.250 nan 0.000 0.496 247 A N 2.923 125.840 122.820 0.162 0.000 2.491 247 A HA 0.116 4.436 4.320 -0.001 0.000 0.261 247 A C -0.180 177.587 177.584 0.305 0.000 1.101 247 A CA -0.410 51.797 52.037 0.284 0.000 0.772 247 A CB -0.051 19.065 19.000 0.193 0.000 1.043 247 A HN 0.462 nan 8.150 nan 0.000 0.501 248 E N 2.514 122.911 120.200 0.328 0.000 2.281 248 E HA 0.773 5.122 4.350 -0.001 0.000 0.262 248 E C 0.627 177.396 176.600 0.282 0.000 0.933 248 E CA -0.274 56.296 56.400 0.284 0.000 0.809 248 E CB 0.500 30.300 29.700 0.166 0.000 1.242 248 E HN 1.767 nan 8.360 nan 0.000 0.418 249 G N 0.728 109.712 108.800 0.307 0.000 2.547 249 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.271 249 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.271 249 G C -0.487 174.611 174.900 0.331 0.000 1.209 249 G CA 0.169 45.322 45.100 0.087 0.000 0.959 249 G HN 0.656 nan 8.290 nan 0.000 0.563 250 R N -1.129 119.394 120.500 0.038 0.000 2.596 250 R HA 0.670 5.010 4.340 -0.001 0.000 0.267 250 R C -1.271 174.927 176.300 -0.171 0.000 1.026 250 R CA -0.494 55.676 56.100 0.118 0.000 1.087 250 R CB 1.037 31.345 30.300 0.013 0.000 1.132 250 R HN 0.473 nan 8.270 nan 0.000 0.531 251 Y N 0.478 120.790 120.300 0.019 0.000 2.301 251 Y HA 0.322 4.872 4.550 -0.000 0.000 0.325 251 Y C -0.309 175.584 175.900 -0.011 0.000 1.103 251 Y CA -0.527 57.566 58.100 -0.011 0.000 1.182 251 Y CB 1.070 39.503 38.460 -0.045 0.000 1.139 251 Y HN 0.364 nan 8.280 nan 0.000 0.443 252 I N 2.624 123.255 120.570 0.102 0.000 2.634 252 I HA 0.055 4.225 4.170 -0.001 0.000 0.284 252 I C 0.115 176.338 176.117 0.177 0.000 1.124 252 I CA 0.146 61.534 61.300 0.147 0.000 1.417 252 I CB 0.629 38.729 38.000 0.165 0.000 1.396 252 I HN 0.680 nan 8.210 nan 0.000 0.571 253 C N 6.006 125.410 119.300 0.174 0.000 3.335 253 C HA 0.485 4.944 4.460 -0.001 0.000 0.217 253 C C 0.003 175.137 174.990 0.240 0.000 1.330 253 C CA -0.244 58.915 59.018 0.235 0.000 1.470 253 C CB -0.843 26.958 27.740 0.101 0.000 1.806 253 C HN 0.740 nan 8.230 nan 0.000 0.468 254 S N 1.591 117.413 115.700 0.203 0.000 2.552 254 S HA 0.537 5.007 4.470 -0.001 0.000 0.314 254 S C 0.864 175.356 174.600 -0.180 0.000 1.099 254 S CA 0.147 58.380 58.200 0.055 0.000 1.070 254 S CB 1.400 64.655 63.200 0.091 0.000 0.998 254 S HN 0.912 nan 8.310 nan 0.000 0.474 255 S N 3.502 119.015 115.700 -0.311 0.000 2.497 255 S HA 0.320 4.790 4.470 -0.001 0.000 0.221 255 S C 0.269 174.710 174.600 -0.264 0.000 1.037 255 S CA 0.124 57.942 58.200 -0.637 0.000 0.920 255 S CB -0.203 62.540 63.200 -0.762 0.000 0.800 255 S HN 0.779 nan 8.310 nan 0.000 0.505 256 H N 1.142 120.147 119.070 -0.110 0.000 2.907 256 H HA 0.718 5.274 4.556 -0.001 0.000 0.361 256 H C -1.623 173.624 175.328 -0.133 0.000 1.194 256 H CA -0.750 55.265 56.048 -0.055 0.000 1.152 256 H CB 1.555 31.356 29.762 0.066 0.000 1.867 256 H HN 0.452 nan 8.280 nan 0.000 0.561 257 D N -0.586 119.800 120.400 -0.023 0.000 2.931 257 D HA 0.491 5.131 4.640 -0.001 0.000 0.215 257 D C -1.155 175.072 176.300 -0.122 0.000 1.297 257 D CA -0.710 53.195 54.000 -0.159 0.000 0.892 257 D CB 0.636 41.392 40.800 -0.073 0.000 1.642 257 D HN 0.852 nan 8.370 nan 0.000 0.560 258 C N 1.384 120.563 119.300 -0.202 0.000 3.283 258 C HA 0.738 5.197 4.460 -0.001 0.000 0.359 258 C C 0.056 174.978 174.990 -0.114 0.000 1.160 258 C CA -1.220 57.736 59.018 -0.103 0.000 1.232 258 C CB -0.241 27.480 27.740 -0.032 0.000 1.571 258 C HN 1.015 nan 8.230 nan 0.000 0.522 259 I N 1.343 121.864 120.570 -0.081 0.000 3.060 259 I HA 0.245 4.415 4.170 -0.001 0.000 0.285 259 I C 1.570 177.602 176.117 -0.142 0.000 1.190 259 I CA -0.339 60.905 61.300 -0.093 0.000 1.363 259 I CB 0.472 38.434 38.000 -0.064 0.000 1.396 259 I HN 0.941 nan 8.210 nan 0.000 0.607 260 I N 1.626 122.064 120.570 -0.220 0.000 2.236 260 I HA -0.295 3.875 4.170 -0.001 0.000 0.249 260 I C 2.123 177.934 176.117 -0.509 0.000 1.102 260 I CA 1.821 62.862 61.300 -0.433 0.000 1.365 260 I CB 0.030 37.612 38.000 -0.697 0.000 1.051 260 I HN 0.709 nan 8.210 nan 0.000 0.420 261 L N 0.572 121.603 121.223 -0.319 0.000 2.017 261 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 261 L C 1.990 178.839 176.870 -0.034 0.000 1.073 261 L CA 1.925 56.713 54.840 -0.087 0.000 0.745 261 L CB -0.781 41.310 42.059 0.054 0.000 0.894 261 L HN 0.238 nan 8.230 nan 0.000 0.432 262 D N -1.240 119.126 120.400 -0.056 0.000 2.178 262 D HA -0.157 4.482 4.640 -0.001 0.000 0.202 262 D C 2.106 178.369 176.300 -0.062 0.000 0.974 262 D CA 0.815 54.793 54.000 -0.037 0.000 0.841 262 D CB -0.110 40.675 40.800 -0.026 0.000 0.953 262 D HN 0.162 nan 8.370 nan 0.000 0.478 263 L N 0.524 121.690 121.223 -0.095 0.000 2.056 263 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 263 L C 2.036 178.806 176.870 -0.167 0.000 1.078 263 L CA 1.487 56.235 54.840 -0.153 0.000 0.749 263 L CB -0.620 41.372 42.059 -0.112 0.000 0.901 263 L HN -0.027 nan 8.230 nan 0.000 0.433 264 A N -0.237 122.516 122.820 -0.113 0.000 1.841 264 A HA -0.303 4.017 4.320 -0.001 0.000 0.216 264 A C 2.317 179.923 177.584 0.038 0.000 1.199 264 A CA 2.246 54.303 52.037 0.034 0.000 0.621 264 A CB -0.753 18.420 19.000 0.288 0.000 0.835 264 A HN 0.462 nan 8.150 nan 0.000 0.445 265 K N -1.485 118.937 120.400 0.036 0.000 2.090 265 K HA -0.273 4.046 4.320 -0.001 0.000 0.218 265 K C 2.185 178.770 176.600 -0.026 0.000 1.055 265 K CA 2.274 58.568 56.287 0.011 0.000 0.941 265 K CB -0.294 32.207 32.500 0.001 0.000 0.722 265 K HN 0.579 nan 8.250 nan 0.000 0.458 266 M N 0.689 120.250 119.600 -0.066 0.000 2.200 266 M HA -0.115 4.365 4.480 -0.001 0.000 0.265 266 M C 1.798 178.027 176.300 -0.119 0.000 1.066 266 M CA 1.546 56.784 55.300 -0.103 0.000 1.127 266 M CB -0.140 32.373 32.600 -0.146 0.000 1.379 266 M HN 0.168 nan 8.290 nan 0.000 0.420 267 L N -0.766 120.400 121.223 -0.095 0.000 2.109 267 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 267 L C 2.650 179.569 176.870 0.083 0.000 1.086 267 L CA 0.846 55.703 54.840 0.029 0.000 0.760 267 L CB -0.652 41.449 42.059 0.070 0.000 0.910 267 L HN 0.285 nan 8.230 nan 0.000 0.437 268 R N 0.249 120.776 120.500 0.044 0.000 2.070 268 R HA -0.223 4.117 4.340 -0.001 0.000 0.233 268 R C 2.277 178.576 176.300 -0.002 0.000 1.137 268 R CA 1.805 57.932 56.100 0.044 0.000 0.945 268 R CB -0.103 30.216 30.300 0.032 0.000 0.845 268 R HN 0.214 nan 8.270 nan 0.000 0.430 269 E N 0.347 120.522 120.200 -0.041 0.000 2.153 269 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 269 E C 1.708 178.229 176.600 -0.132 0.000 0.988 269 E CA 1.501 57.860 56.400 -0.069 0.000 0.811 269 E CB 0.145 29.804 29.700 -0.068 0.000 0.746 269 E HN 0.051 nan 8.360 nan 0.000 0.466 270 K N -1.080 119.184 120.400 -0.227 0.000 2.099 270 K HA -0.010 4.310 4.320 -0.001 0.000 0.203 270 K C -0.237 176.055 176.600 -0.512 0.000 1.047 270 K CA 0.842 56.839 56.287 -0.483 0.000 0.963 270 K CB 0.093 32.133 32.500 -0.766 0.000 0.759 270 K HN 0.054 nan 8.250 nan 0.000 0.451 271 Y N 1.402 121.707 120.300 0.010 0.000 2.960 271 Y HA 0.310 4.860 4.550 -0.001 0.000 0.343 271 Y C -2.033 173.842 175.900 -0.041 0.000 1.106 271 Y CA -3.003 55.087 58.100 -0.017 0.000 1.221 271 Y CB 1.048 39.582 38.460 0.124 0.000 1.232 271 Y HN 0.170 nan 8.280 nan 0.000 0.577 272 P HA -0.216 nan 4.420 nan 0.000 0.215 272 P C 1.318 178.603 177.300 -0.026 0.000 1.157 272 P CA 1.626 64.732 63.100 0.009 0.000 0.863 272 P CB 0.400 32.092 31.700 -0.013 0.000 0.787 273 E N -0.216 119.926 120.200 -0.095 0.000 2.339 273 E HA -0.207 4.143 4.350 -0.001 0.000 0.201 273 E C -0.147 176.325 176.600 -0.214 0.000 1.015 273 E CA 0.991 57.289 56.400 -0.170 0.000 0.841 273 E CB -1.125 28.431 29.700 -0.239 0.000 0.754 273 E HN 0.298 nan 8.360 nan 0.000 0.508 274 Y N 0.342 120.559 120.300 -0.138 0.000 2.334 274 Y HA 0.396 4.945 4.550 -0.001 0.000 0.328 274 Y C 1.227 176.930 175.900 -0.328 0.000 1.130 274 Y CA -0.794 57.034 58.100 -0.453 0.000 1.163 274 Y CB 0.624 38.855 38.460 -0.381 0.000 1.207 274 Y HN 0.087 nan 8.280 nan 0.000 0.471 275 N N 4.491 123.053 118.700 -0.230 0.000 2.868 275 N HA 0.415 5.155 4.740 -0.001 0.000 0.252 275 N C -0.426 175.092 175.510 0.013 0.000 1.130 275 N CA -0.262 52.779 53.050 -0.016 0.000 1.026 275 N CB -0.613 37.930 38.487 0.093 0.000 1.335 275 N HN 0.576 nan 8.380 nan 0.000 0.516 276 I N 1.925 122.506 120.570 0.019 0.000 2.365 276 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 276 I C -1.739 174.373 176.117 -0.008 0.000 1.004 276 I CA -1.907 59.418 61.300 0.041 0.000 1.311 276 I CB 1.773 39.823 38.000 0.082 0.000 1.401 276 I HN 0.371 nan 8.210 nan 0.000 0.491 277 P HA 0.043 nan 4.420 nan 0.000 0.271 277 P C 0.586 177.668 177.300 -0.363 0.000 1.220 277 P CA -0.175 62.761 63.100 -0.272 0.000 0.768 277 P CB 0.718 32.128 31.700 -0.483 0.000 0.848 278 T N -0.854 113.564 114.554 -0.227 0.000 3.160 278 T HA 0.025 4.374 4.350 -0.001 0.000 0.257 278 T C 0.336 174.915 174.700 -0.201 0.000 1.147 278 T CA 0.106 62.123 62.100 -0.138 0.000 1.064 278 T CB -0.381 68.457 68.868 -0.049 0.000 0.949 278 T HN 0.599 nan 8.240 nan 0.000 0.526 279 E N 0.169 120.099 120.200 -0.450 0.000 2.340 279 E HA 0.644 4.994 4.350 -0.001 0.000 0.273 279 E C -1.634 174.565 176.600 -0.668 0.000 0.891 279 E CA -1.190 55.009 56.400 -0.334 0.000 0.757 279 E CB 1.551 31.163 29.700 -0.146 0.000 1.231 279 E HN 0.236 nan 8.360 nan 0.000 0.439 280 F N 0.334 120.303 119.950 0.030 0.000 2.591 280 F HA 0.374 4.901 4.527 -0.001 0.000 0.309 280 F C 0.003 175.842 175.800 0.065 0.000 1.098 280 F CA -1.217 56.816 58.000 0.055 0.000 0.937 280 F CB 1.866 40.865 39.000 -0.001 0.000 1.250 280 F HN 0.120 nan 8.300 nan 0.000 0.447 281 K N 0.780 121.333 120.400 0.254 0.000 2.326 281 K HA 0.423 4.742 4.320 -0.001 0.000 0.275 281 K C 0.972 177.666 176.600 0.157 0.000 1.018 281 K CA 0.480 56.863 56.287 0.161 0.000 0.962 281 K CB 0.684 33.266 32.500 0.136 0.000 0.953 281 K HN 0.971 nan 8.250 nan 0.000 0.475 282 G N 0.934 109.801 108.800 0.112 0.000 2.196 282 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.268 282 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.268 282 G C 0.056 175.009 174.900 0.089 0.000 0.975 282 G CA 0.243 45.398 45.100 0.092 0.000 0.648 282 G HN 0.406 nan 8.290 nan 0.000 0.538 283 V N 2.439 122.419 119.914 0.110 0.000 2.294 283 V HA 0.461 4.580 4.120 -0.001 0.000 0.272 283 V C 0.461 176.607 176.094 0.087 0.000 1.027 283 V CA -0.350 62.004 62.300 0.090 0.000 0.823 283 V CB 0.993 32.871 31.823 0.091 0.000 1.030 283 V HN 0.537 nan 8.190 nan 0.000 0.457 284 D N 2.701 123.138 120.400 0.061 0.000 2.414 284 D HA 0.076 4.716 4.640 -0.001 0.000 0.251 284 D C 1.150 177.477 176.300 0.045 0.000 1.252 284 D CA -0.349 53.682 54.000 0.052 0.000 0.999 284 D CB 0.728 41.552 40.800 0.039 0.000 1.093 284 D HN 0.598 nan 8.370 nan 0.000 0.515 285 E N -0.763 119.459 120.200 0.037 0.000 2.371 285 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 285 E C 0.493 177.104 176.600 0.019 0.000 1.012 285 E CA 0.287 56.704 56.400 0.028 0.000 0.860 285 E CB -0.197 29.519 29.700 0.026 0.000 0.811 285 E HN 0.372 nan 8.360 nan 0.000 0.502 286 N N 0.985 119.696 118.700 0.019 0.000 2.412 286 N HA 0.013 4.753 4.740 -0.001 0.000 0.184 286 N C 0.302 175.819 175.510 0.012 0.000 1.101 286 N CA 0.026 53.084 53.050 0.013 0.000 0.881 286 N CB 0.264 38.759 38.487 0.014 0.000 0.969 286 N HN 0.221 nan 8.380 nan 0.000 0.459 287 L N 2.562 123.794 121.223 0.016 0.000 2.477 287 L HA 0.020 4.360 4.340 -0.001 0.000 0.272 287 L C 0.704 177.578 176.870 0.006 0.000 1.157 287 L CA -0.018 54.830 54.840 0.015 0.000 0.889 287 L CB 0.418 42.488 42.059 0.018 0.000 1.158 287 L HN -0.125 nan 8.230 nan 0.000 0.473 288 K N 4.986 125.389 120.400 0.007 0.000 2.383 288 K HA 0.049 4.368 4.320 -0.001 0.000 0.286 288 K C -0.084 176.517 176.600 0.001 0.000 1.051 288 K CA 0.046 56.333 56.287 0.001 0.000 0.974 288 K CB 0.698 33.197 32.500 -0.001 0.000 0.968 288 K HN 0.778 nan 8.250 nan 0.000 0.475 289 S N 3.487 119.182 115.700 -0.008 0.000 2.558 289 S HA 0.022 4.492 4.470 -0.001 0.000 0.293 289 S C 0.038 174.643 174.600 0.007 0.000 1.292 289 S CA -0.584 57.608 58.200 -0.012 0.000 1.063 289 S CB 0.290 63.476 63.200 -0.024 0.000 0.831 289 S HN 0.369 nan 8.310 nan 0.000 0.499 290 V N 4.909 124.842 119.914 0.032 0.000 2.743 290 V HA 0.473 4.592 4.120 -0.001 0.000 0.301 290 V C 0.447 176.608 176.094 0.111 0.000 1.057 290 V CA -0.780 61.577 62.300 0.094 0.000 1.006 290 V CB 1.375 33.310 31.823 0.187 0.000 1.024 290 V HN 1.085 nan 8.190 nan 0.000 0.473 291 C N 4.884 124.264 119.300 0.134 0.000 2.408 291 C HA 0.705 5.165 4.460 -0.001 0.000 0.321 291 C C -0.821 174.292 174.990 0.205 0.000 1.245 291 C CA -0.752 58.341 59.018 0.125 0.000 1.523 291 C CB 0.198 27.953 27.740 0.024 0.000 2.178 291 C HN 0.688 nan 8.230 nan 0.000 0.488 292 F N 3.733 123.695 119.950 0.020 0.000 2.426 292 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 292 F C 0.662 176.464 175.800 0.003 0.000 1.124 292 F CA 0.100 58.117 58.000 0.028 0.000 1.008 292 F CB 1.845 40.836 39.000 -0.014 0.000 1.139 292 F HN 0.584 nan 8.300 nan 0.000 0.452 293 S N 1.896 117.648 115.700 0.087 0.000 2.438 293 S HA 0.297 4.767 4.470 -0.001 0.000 0.293 293 S C 0.531 175.188 174.600 0.094 0.000 1.141 293 S CA -0.470 57.763 58.200 0.055 0.000 1.080 293 S CB 0.746 63.944 63.200 -0.005 0.000 0.978 293 S HN 0.595 nan 8.310 nan 0.000 0.479 294 S N 4.371 120.155 115.700 0.140 0.000 2.577 294 S HA 0.096 4.565 4.470 -0.001 0.000 0.219 294 S C 1.611 176.325 174.600 0.190 0.000 0.962 294 S CA -0.289 58.044 58.200 0.222 0.000 0.921 294 S CB -0.026 63.435 63.200 0.435 0.000 0.789 294 S HN 0.848 nan 8.310 nan 0.000 0.497 295 K N 2.760 123.228 120.400 0.114 0.000 2.127 295 K HA -0.262 4.058 4.320 -0.001 0.000 0.212 295 K C 2.002 178.640 176.600 0.064 0.000 1.050 295 K CA 1.750 58.085 56.287 0.079 0.000 0.929 295 K CB -0.143 32.376 32.500 0.031 0.000 0.715 295 K HN 0.243 nan 8.250 nan 0.000 0.457 296 K N 0.130 120.547 120.400 0.028 0.000 2.063 296 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 296 K C 2.135 178.787 176.600 0.086 0.000 1.048 296 K CA 1.445 57.728 56.287 -0.006 0.000 0.928 296 K CB -0.167 32.251 32.500 -0.137 0.000 0.713 296 K HN 0.156 nan 8.250 nan 0.000 0.442 297 L N 1.044 122.356 121.223 0.148 0.000 1.988 297 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 297 L C 2.572 179.522 176.870 0.134 0.000 1.071 297 L CA 2.583 57.534 54.840 0.185 0.000 0.744 297 L CB -1.146 40.975 42.059 0.102 0.000 0.893 297 L HN 0.452 nan 8.230 nan 0.000 0.433 298 T N -3.581 111.072 114.554 0.165 0.000 2.929 298 T HA -0.183 4.167 4.350 -0.001 0.000 0.271 298 T C 1.640 176.391 174.700 0.085 0.000 1.085 298 T CA 1.423 63.606 62.100 0.138 0.000 1.125 298 T CB -0.596 68.383 68.868 0.185 0.000 0.874 298 T HN 0.330 nan 8.240 nan 0.000 0.494 299 D N 0.939 121.392 120.400 0.088 0.000 2.178 299 D HA 0.030 4.670 4.640 -0.001 0.000 0.201 299 D C 1.976 178.331 176.300 0.092 0.000 0.980 299 D CA 0.650 54.695 54.000 0.075 0.000 0.842 299 D CB -0.321 40.517 40.800 0.064 0.000 0.948 299 D HN 0.401 nan 8.370 nan 0.000 0.472 300 L N -1.164 120.130 121.223 0.119 0.000 2.217 300 L HA 0.042 4.382 4.340 -0.001 0.000 0.211 300 L C 1.833 178.804 176.870 0.168 0.000 1.107 300 L CA 1.185 56.127 54.840 0.170 0.000 0.783 300 L CB 0.121 42.339 42.059 0.264 0.000 0.919 300 L HN 0.274 nan 8.230 nan 0.000 0.442 301 G N -1.549 107.293 108.800 0.070 0.000 3.345 301 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.199 301 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.199 301 G C 0.163 174.995 174.900 -0.113 0.000 1.057 301 G CA -0.324 44.816 45.100 0.066 0.000 0.865 301 G HN 0.032 nan 8.290 nan 0.000 0.449 302 F N 2.690 122.268 119.950 -0.621 0.000 2.646 302 F HA 0.434 4.961 4.527 -0.001 0.000 0.363 302 F C 0.403 175.971 175.800 -0.387 0.000 1.143 302 F CA 0.929 58.503 58.000 -0.710 0.000 1.356 302 F CB 0.531 39.007 39.000 -0.874 0.000 1.055 302 F HN 0.159 nan 8.300 nan 0.000 0.606 303 E N 5.881 125.389 120.200 -1.153 0.000 2.432 303 E HA 0.135 4.485 4.350 -0.001 0.000 0.272 303 E C -1.252 174.877 176.600 -0.785 0.000 0.937 303 E CA -0.654 55.331 56.400 -0.691 0.000 0.812 303 E CB 0.671 30.165 29.700 -0.343 0.000 1.377 303 E HN 0.375 nan 8.360 nan 0.000 0.399 304 F N 2.796 122.506 119.950 -0.400 0.000 2.580 304 F HA -0.093 4.434 4.527 -0.001 0.000 0.398 304 F C 1.724 177.438 175.800 -0.143 0.000 1.023 304 F CA 0.544 58.454 58.000 -0.151 0.000 1.188 304 F CB 0.365 39.408 39.000 0.073 0.000 1.005 304 F HN 0.265 nan 8.300 nan 0.000 0.546 305 K N 3.256 123.648 120.400 -0.013 0.000 2.404 305 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 305 K C -0.626 175.732 176.600 -0.403 0.000 1.023 305 K CA 0.333 56.459 56.287 -0.268 0.000 1.094 305 K CB 0.265 32.501 32.500 -0.441 0.000 0.841 305 K HN 0.470 nan 8.250 nan 0.000 0.523 306 Y N 0.135 120.482 120.300 0.078 0.000 2.545 306 Y HA 0.188 4.737 4.550 -0.001 0.000 0.348 306 Y C 0.244 176.236 175.900 0.153 0.000 1.002 306 Y CA -1.114 57.003 58.100 0.028 0.000 1.039 306 Y CB 2.004 40.373 38.460 -0.151 0.000 1.271 306 Y HN -0.132 nan 8.280 nan 0.000 0.467 307 S N 1.375 117.245 115.700 0.283 0.000 2.566 307 S HA 0.353 4.822 4.470 -0.001 0.000 0.298 307 S C 0.430 174.994 174.600 -0.061 0.000 1.083 307 S CA -0.906 57.394 58.200 0.166 0.000 0.978 307 S CB 1.567 64.879 63.200 0.187 0.000 1.073 307 S HN 0.839 nan 8.310 nan 0.000 0.491 308 L N 1.070 121.970 121.223 -0.539 0.000 2.103 308 L HA -0.211 4.128 4.340 -0.001 0.000 0.215 308 L C 2.089 178.984 176.870 0.043 0.000 1.080 308 L CA 2.189 56.877 54.840 -0.253 0.000 0.764 308 L CB -0.630 41.262 42.059 -0.278 0.000 0.890 308 L HN 0.887 nan 8.230 nan 0.000 0.435 309 E N -0.097 120.116 120.200 0.022 0.000 2.072 309 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 309 E C 1.911 178.602 176.600 0.151 0.000 0.985 309 E CA 1.525 57.965 56.400 0.066 0.000 0.801 309 E CB -0.271 29.445 29.700 0.028 0.000 0.750 309 E HN 0.624 nan 8.360 nan 0.000 0.452 310 D N 0.432 120.937 120.400 0.176 0.000 2.088 310 D HA -0.189 4.450 4.640 -0.001 0.000 0.191 310 D C 2.064 178.517 176.300 0.255 0.000 0.992 310 D CA 1.596 55.742 54.000 0.243 0.000 0.831 310 D CB -0.253 40.756 40.800 0.349 0.000 0.973 310 D HN 0.196 nan 8.370 nan 0.000 0.447 311 M N 0.127 119.897 119.600 0.282 0.000 2.151 311 M HA -0.241 4.238 4.480 -0.001 0.000 0.256 311 M C 2.361 178.590 176.300 -0.117 0.000 1.072 311 M CA 1.811 57.112 55.300 0.003 0.000 1.090 311 M CB -0.885 31.644 32.600 -0.118 0.000 1.294 311 M HN -0.049 nan 8.290 nan 0.000 0.415 312 F N 1.162 121.082 119.950 -0.049 0.000 2.102 312 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 312 F C 3.139 178.993 175.800 0.090 0.000 1.105 312 F CA 2.045 60.041 58.000 -0.007 0.000 1.239 312 F CB -1.416 37.590 39.000 0.008 0.000 0.991 312 F HN 0.352 nan 8.300 nan 0.000 0.474 313 T N -2.268 112.456 114.554 0.284 0.000 2.699 313 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 313 T C 2.367 177.151 174.700 0.140 0.000 1.036 313 T CA 1.396 63.647 62.100 0.252 0.000 1.147 313 T CB -1.453 67.526 68.868 0.186 0.000 0.862 313 T HN 0.320 nan 8.240 nan 0.000 0.446 314 G N 1.439 110.281 108.800 0.070 0.000 2.421 314 G HA2 0.044 4.003 3.960 -0.001 0.000 0.216 314 G HA3 0.044 4.003 3.960 -0.001 0.000 0.216 314 G C 1.953 176.805 174.900 -0.080 0.000 1.171 314 G CA 1.104 46.191 45.100 -0.022 0.000 0.775 314 G HN 0.786 nan 8.290 nan 0.000 0.543 315 A N 0.177 122.936 122.820 -0.102 0.000 1.851 315 A HA 0.019 4.339 4.320 -0.001 0.000 0.216 315 A C 2.640 180.203 177.584 -0.035 0.000 1.195 315 A CA 2.200 54.186 52.037 -0.085 0.000 0.622 315 A CB -0.843 17.991 19.000 -0.278 0.000 0.831 315 A HN 0.308 nan 8.150 nan 0.000 0.444 316 V N 0.623 120.529 119.914 -0.014 0.000 2.295 316 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 316 V C 2.228 178.312 176.094 -0.017 0.000 1.049 316 V CA 2.324 64.604 62.300 -0.035 0.000 1.024 316 V CB -1.019 30.718 31.823 -0.143 0.000 0.648 316 V HN 0.479 nan 8.190 nan 0.000 0.447 317 D N 0.058 120.466 120.400 0.013 0.000 2.092 317 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 317 D C 2.338 178.597 176.300 -0.069 0.000 0.994 317 D CA 2.006 56.004 54.000 -0.002 0.000 0.828 317 D CB -0.535 40.276 40.800 0.019 0.000 0.963 317 D HN 0.362 nan 8.370 nan 0.000 0.450 318 T N -0.003 114.457 114.554 -0.157 0.000 2.737 318 T HA -0.136 4.213 4.350 -0.001 0.000 0.265 318 T C 2.229 176.793 174.700 -0.227 0.000 1.038 318 T CA 0.977 62.883 62.100 -0.323 0.000 1.144 318 T CB -0.524 67.900 68.868 -0.741 0.000 0.866 318 T HN 0.215 nan 8.240 nan 0.000 0.434 319 C N 1.429 120.684 119.300 -0.076 0.000 2.393 319 C HA -0.093 4.367 4.460 -0.001 0.000 0.276 319 C C 2.898 177.895 174.990 0.013 0.000 1.215 319 C CA 0.643 59.696 59.018 0.058 0.000 1.743 319 C CB -0.998 26.778 27.740 0.060 0.000 2.044 319 C HN 0.549 nan 8.230 nan 0.000 0.464 320 R N 0.886 121.385 120.500 -0.002 0.000 2.080 320 R HA -0.166 4.174 4.340 -0.001 0.000 0.236 320 R C 2.432 178.731 176.300 -0.002 0.000 1.137 320 R CA 1.792 57.898 56.100 0.010 0.000 0.943 320 R CB -0.872 29.436 30.300 0.013 0.000 0.846 320 R HN 0.585 nan 8.270 nan 0.000 0.431 321 A N 1.896 124.701 122.820 -0.025 0.000 1.873 321 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 321 A C 1.891 179.464 177.584 -0.019 0.000 1.193 321 A CA 1.667 53.686 52.037 -0.029 0.000 0.629 321 A CB -0.384 18.581 19.000 -0.059 0.000 0.826 321 A HN 0.264 nan 8.150 nan 0.000 0.447 322 K N -1.070 119.316 120.400 -0.023 0.000 2.525 322 K HA 0.177 4.496 4.320 -0.001 0.000 0.192 322 K C 0.841 177.455 176.600 0.024 0.000 1.029 322 K CA 0.439 56.731 56.287 0.008 0.000 1.029 322 K CB -0.306 32.215 32.500 0.035 0.000 0.814 322 K HN 0.751 nan 8.250 nan 0.000 0.503 323 G N 1.861 110.672 108.800 0.018 0.000 2.314 323 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.292 323 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.292 323 G C 0.392 175.304 174.900 0.020 0.000 1.059 323 G CA 0.045 45.156 45.100 0.018 0.000 0.982 323 G HN 0.274 nan 8.290 nan 0.000 0.505 324 L N -1.526 119.712 121.223 0.025 0.000 2.349 324 L HA 0.417 4.757 4.340 -0.001 0.000 0.200 324 L C 1.777 178.645 176.870 -0.003 0.000 1.064 324 L CA 0.140 54.989 54.840 0.015 0.000 0.821 324 L CB -0.005 42.078 42.059 0.041 0.000 1.027 324 L HN 0.285 nan 8.230 nan 0.000 0.476 325 L N 0.705 121.931 121.223 0.005 0.000 2.357 325 L HA 0.326 4.665 4.340 -0.001 0.000 0.273 325 L C -2.090 174.807 176.870 0.046 0.000 1.080 325 L CA -1.832 53.010 54.840 0.003 0.000 0.803 325 L CB 1.399 43.457 42.059 -0.002 0.000 1.174 325 L HN -0.172 nan 8.230 nan 0.000 0.443 326 P HA 0.144 nan 4.420 nan 0.000 0.271 326 P C -2.207 175.209 177.300 0.193 0.000 1.218 326 P CA -1.150 62.021 63.100 0.119 0.000 0.780 326 P CB 0.090 31.871 31.700 0.136 0.000 0.901 327 P HA -0.101 nan 4.420 nan 0.000 0.219 327 P C -0.052 177.246 177.300 -0.003 0.000 1.146 327 P CA 1.363 64.496 63.100 0.056 0.000 0.808 327 P CB 0.125 31.835 31.700 0.017 0.000 0.779 328 S N -4.088 111.680 115.700 0.113 0.000 2.636 328 S HA 0.307 4.776 4.470 -0.001 0.000 0.266 328 S C -0.770 174.032 174.600 0.337 0.000 1.147 328 S CA -1.014 57.249 58.200 0.106 0.000 0.815 328 S CB 0.983 64.141 63.200 -0.070 0.000 1.119 328 S HN 0.024 nan 8.310 nan 0.000 0.470 329 H N 0.000 119.163 119.070 0.156 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 329 H CA 0.000 56.126 56.048 0.130 0.000 1.023 329 H CB 0.000 29.853 29.762 0.152 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496