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 1h3j_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TVEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAXSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.622 174.600 0.037 0.000 1.055 8 S CA 0.000 58.222 58.200 0.037 0.000 1.107 8 S CB 0.000 63.220 63.200 0.033 0.000 0.593 9 V N 1.326 121.268 119.914 0.047 0.000 3.077 9 V HA 0.846 4.966 4.120 -0.000 0.000 0.299 9 V C -1.341 174.778 176.094 0.042 0.000 1.276 9 V CA -0.196 62.130 62.300 0.044 0.000 0.993 9 V CB 1.906 33.761 31.823 0.053 0.000 1.076 9 V HN 0.958 nan 8.190 nan 0.000 0.434 10 T N 4.928 119.496 114.554 0.023 0.000 2.770 10 T HA 0.455 4.805 4.350 -0.000 0.000 0.297 10 T C 0.058 174.757 174.700 -0.002 0.000 0.997 10 T CA -0.193 61.907 62.100 -0.000 0.000 0.949 10 T CB 0.427 69.288 68.868 -0.011 0.000 0.941 10 T HN 1.000 nan 8.240 nan 0.000 0.457 11 c N 4.860 123.451 118.600 -0.014 0.000 2.705 11 c HA 0.143 4.713 4.570 -0.000 0.000 0.382 11 c C -0.337 173.736 174.090 -0.027 0.000 1.322 11 c CA -1.179 55.150 56.329 -0.000 0.000 2.290 11 c CB 0.024 42.544 42.510 0.018 0.000 2.650 11 c HN 0.677 nan 8.230 nan 0.000 0.695 12 P HA -0.038 nan 4.420 nan 0.000 0.221 12 P C 1.042 178.328 177.300 -0.024 0.000 1.141 12 P CA 1.593 64.688 63.100 -0.009 0.000 0.794 12 P CB 0.019 31.723 31.700 0.006 0.000 0.764 13 G N -2.696 106.074 108.800 -0.050 0.000 3.453 13 G HA2 0.394 4.353 3.960 -0.000 0.000 0.263 13 G HA3 0.394 4.353 3.960 -0.000 0.000 0.263 13 G C 1.027 175.869 174.900 -0.096 0.000 1.060 13 G CA 0.276 45.339 45.100 -0.063 0.000 0.793 13 G HN 0.341 nan 8.290 nan 0.000 0.532 14 G N -0.214 108.526 108.800 -0.100 0.000 2.258 14 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 14 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 14 G C 0.419 175.226 174.900 -0.156 0.000 1.006 14 G CA 0.043 45.083 45.100 -0.101 0.000 0.620 14 G HN 0.587 nan 8.290 nan 0.000 0.511 15 Q N 1.354 120.982 119.800 -0.287 0.000 2.274 15 Q HA 0.530 4.870 4.340 -0.000 0.000 0.280 15 Q C 0.451 176.283 176.000 -0.280 0.000 1.047 15 Q CA 0.732 56.259 55.803 -0.459 0.000 0.907 15 Q CB 1.335 29.342 28.738 -1.218 0.000 1.171 15 Q HN 0.320 nan 8.270 nan 0.000 0.381 16 S N 1.932 117.549 115.700 -0.138 0.000 2.554 16 S HA 0.649 5.119 4.470 -0.000 0.000 0.278 16 S C -0.422 174.230 174.600 0.087 0.000 1.242 16 S CA -0.252 57.938 58.200 -0.017 0.000 1.051 16 S CB 0.985 64.185 63.200 -0.001 0.000 0.986 16 S HN 0.646 nan 8.310 nan 0.000 0.502 17 T N 0.817 115.449 114.554 0.131 0.000 2.739 17 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 17 T C 0.811 175.588 174.700 0.129 0.000 1.389 17 T CA 0.074 62.294 62.100 0.199 0.000 1.001 17 T CB 0.756 69.846 68.868 0.370 0.000 1.436 17 T HN 0.676 nan 8.240 nan 0.000 0.500 18 S N 1.485 117.254 115.700 0.116 0.000 2.496 18 S HA 0.235 4.704 4.470 -0.000 0.000 0.224 18 S C 0.679 175.318 174.600 0.065 0.000 0.996 18 S CA -0.030 58.214 58.200 0.074 0.000 0.927 18 S CB -0.213 63.021 63.200 0.056 0.000 0.774 18 S HN 0.681 nan 8.310 nan 0.000 0.524 19 N N 0.499 119.249 118.700 0.083 0.000 2.367 19 N HA 0.150 4.890 4.740 -0.000 0.000 0.278 19 N C 0.381 175.945 175.510 0.089 0.000 1.117 19 N CA 0.421 53.510 53.050 0.066 0.000 0.867 19 N CB 2.136 40.650 38.487 0.045 0.000 1.649 19 N HN 0.128 nan 8.380 nan 0.000 0.479 20 S N 1.975 117.717 115.700 0.070 0.000 2.469 20 S HA -0.135 4.334 4.470 -0.000 0.000 0.238 20 S C 1.230 175.877 174.600 0.077 0.000 0.998 20 S CA 0.927 59.172 58.200 0.074 0.000 0.957 20 S CB -0.118 63.110 63.200 0.046 0.000 0.764 20 S HN 0.667 nan 8.310 nan 0.000 0.514 21 Q N -0.034 119.811 119.800 0.075 0.000 2.224 21 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 21 Q C 1.971 178.076 176.000 0.175 0.000 0.970 21 Q CA 1.464 57.319 55.803 0.088 0.000 0.865 21 Q CB -0.503 28.281 28.738 0.078 0.000 0.922 21 Q HN 0.730 nan 8.270 nan 0.000 0.445 22 c N -0.701 118.020 118.600 0.201 0.000 2.481 22 c HA -0.025 4.545 4.570 -0.000 0.000 0.275 22 c C 2.646 176.871 174.090 0.225 0.000 1.419 22 c CA -0.475 56.026 56.329 0.285 0.000 1.773 22 c CB -1.039 41.576 42.510 0.175 0.000 1.862 22 c HN 0.622 nan 8.230 nan 0.000 0.530 23 c N -0.029 118.702 118.600 0.218 0.000 2.425 23 c HA -0.107 4.463 4.570 -0.000 0.000 0.277 23 c C 2.792 176.979 174.090 0.161 0.000 1.280 23 c CA 1.264 57.771 56.329 0.296 0.000 1.744 23 c CB -1.452 41.175 42.510 0.195 0.000 1.989 23 c HN 0.552 nan 8.230 nan 0.000 0.491 24 V N -0.480 119.379 119.914 -0.092 0.000 2.594 24 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 24 V C 1.828 177.680 176.094 -0.403 0.000 1.069 24 V CA 1.712 63.843 62.300 -0.283 0.000 1.082 24 V CB -0.436 31.091 31.823 -0.494 0.000 0.680 24 V HN 0.794 nan 8.190 nan 0.000 0.469 25 W N -1.056 120.089 121.300 -0.258 0.000 2.525 25 W HA -0.028 4.632 4.660 -0.000 0.000 0.259 25 W C 2.052 178.333 176.519 -0.397 0.000 1.253 25 W CA 0.529 57.539 57.345 -0.557 0.000 1.262 25 W CB -0.460 28.619 29.460 -0.635 0.000 1.122 25 W HN 0.260 nan 8.180 nan 0.000 0.607 26 F N 0.303 120.321 119.950 0.114 0.000 2.325 26 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 26 F C 1.952 177.791 175.800 0.065 0.000 1.090 26 F CA 0.998 59.072 58.000 0.123 0.000 1.392 26 F CB -0.300 38.758 39.000 0.097 0.000 1.053 26 F HN -0.181 nan 8.300 nan 0.000 0.521 27 D N -0.185 120.301 120.400 0.143 0.000 2.162 27 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 27 D C 2.510 178.738 176.300 -0.119 0.000 0.967 27 D CA 0.992 55.032 54.000 0.067 0.000 0.840 27 D CB -0.547 40.316 40.800 0.106 0.000 0.972 27 D HN 0.077 nan 8.370 nan 0.000 0.482 28 V N 1.608 121.322 119.914 -0.334 0.000 2.343 28 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 28 V C 2.524 178.667 176.094 0.082 0.000 1.051 28 V CA 1.100 63.150 62.300 -0.416 0.000 1.036 28 V CB -0.514 31.039 31.823 -0.451 0.000 0.654 28 V HN 0.125 nan 8.190 nan 0.000 0.451 29 L N 1.163 122.568 121.223 0.303 0.000 1.989 29 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 29 L C 2.162 179.162 176.870 0.216 0.000 1.071 29 L CA 2.766 57.833 54.840 0.378 0.000 0.749 29 L CB -0.947 41.339 42.059 0.378 0.000 0.890 29 L HN 0.500 nan 8.230 nan 0.000 0.431 30 D N -1.295 119.211 120.400 0.176 0.000 2.144 30 D HA -0.259 4.381 4.640 -0.000 0.000 0.199 30 D C 1.905 178.281 176.300 0.127 0.000 0.984 30 D CA 1.356 55.441 54.000 0.143 0.000 0.834 30 D CB -0.189 40.691 40.800 0.133 0.000 0.955 30 D HN 0.535 nan 8.370 nan 0.000 0.465 31 D N -0.335 120.129 120.400 0.107 0.000 2.084 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 31 D C 2.326 178.698 176.300 0.120 0.000 0.985 31 D CA 0.705 54.773 54.000 0.113 0.000 0.826 31 D CB -0.285 40.585 40.800 0.116 0.000 0.978 31 D HN 0.304 nan 8.370 nan 0.000 0.456 32 L N 0.416 121.716 121.223 0.129 0.000 1.989 32 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 32 L C 2.731 179.748 176.870 0.245 0.000 1.071 32 L CA 1.139 56.070 54.840 0.152 0.000 0.749 32 L CB -0.512 41.665 42.059 0.198 0.000 0.890 32 L HN 0.101 nan 8.230 nan 0.000 0.431 33 Q N -0.631 119.332 119.800 0.271 0.000 2.181 33 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 33 Q C 2.160 178.270 176.000 0.184 0.000 0.980 33 Q CA 2.048 58.007 55.803 0.260 0.000 0.862 33 Q CB -0.532 28.305 28.738 0.164 0.000 0.905 33 Q HN 0.540 nan 8.270 nan 0.000 0.429 34 T N 1.172 115.810 114.554 0.141 0.000 2.894 34 T HA 0.014 4.364 4.350 -0.000 0.000 0.258 34 T C 1.468 176.223 174.700 0.092 0.000 1.043 34 T CA 0.976 63.138 62.100 0.104 0.000 1.141 34 T CB 0.088 69.010 68.868 0.090 0.000 0.873 34 T HN 0.256 nan 8.240 nan 0.000 0.449 35 N N 0.191 118.952 118.700 0.101 0.000 2.517 35 N HA 0.175 4.915 4.740 -0.000 0.000 0.202 35 N C 1.600 177.159 175.510 0.082 0.000 1.042 35 N CA 0.302 53.403 53.050 0.086 0.000 0.952 35 N CB -0.662 37.879 38.487 0.090 0.000 1.211 35 N HN 0.248 nan 8.380 nan 0.000 0.458 36 F N 1.373 121.252 119.950 -0.119 0.000 2.126 36 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 36 F C 1.358 176.986 175.800 -0.287 0.000 1.096 36 F CA 1.482 59.323 58.000 -0.266 0.000 1.255 36 F CB -0.078 38.645 39.000 -0.462 0.000 0.997 36 F HN 0.052 nan 8.300 nan 0.000 0.479 37 Y N 0.444 120.753 120.300 0.016 0.000 2.470 37 Y HA 0.128 4.678 4.550 -0.000 0.000 0.284 37 Y C 0.505 176.365 175.900 -0.067 0.000 1.188 37 Y CA -0.374 57.667 58.100 -0.099 0.000 1.269 37 Y CB -0.442 38.009 38.460 -0.015 0.000 1.094 37 Y HN 0.113 nan 8.280 nan 0.000 0.518 38 Q N 0.370 120.207 119.800 0.062 0.000 2.411 38 Q HA -0.251 4.089 4.340 -0.000 0.000 0.305 38 Q C 0.934 176.967 176.000 0.055 0.000 1.273 38 Q CA 1.030 56.858 55.803 0.042 0.000 0.895 38 Q CB -1.752 26.990 28.738 0.007 0.000 1.198 38 Q HN 0.753 nan 8.270 nan 0.000 0.470 39 G N -1.196 107.652 108.800 0.080 0.000 2.288 39 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.205 39 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.205 39 G C 0.149 175.081 174.900 0.054 0.000 1.071 39 G CA -0.204 44.933 45.100 0.061 0.000 0.788 39 G HN 0.841 nan 8.290 nan 0.000 0.491 40 S N -1.509 114.241 115.700 0.084 0.000 3.698 40 S HA -0.188 4.281 4.470 -0.000 0.000 0.338 40 S C 0.822 175.401 174.600 -0.035 0.000 1.089 40 S CA 1.882 60.095 58.200 0.023 0.000 0.991 40 S CB -0.880 62.322 63.200 0.003 0.000 0.909 40 S HN 1.043 nan 8.310 nan 0.000 0.485 41 K N 0.012 120.407 120.400 -0.008 0.000 2.090 41 K HA 0.494 4.814 4.320 -0.000 0.000 0.250 41 K C 0.339 176.878 176.600 -0.101 0.000 1.004 41 K CA -0.433 55.831 56.287 -0.039 0.000 0.919 41 K CB 1.138 33.633 32.500 -0.007 0.000 1.045 41 K HN 0.330 nan 8.250 nan 0.000 0.471 42 c N 3.078 121.625 118.600 -0.089 0.000 2.503 42 c HA 0.302 4.872 4.570 -0.000 0.000 0.356 42 c C -0.220 173.832 174.090 -0.063 0.000 1.168 42 c CA -0.163 56.102 56.329 -0.106 0.000 1.655 42 c CB -1.694 40.758 42.510 -0.096 0.000 1.660 42 c HN 0.741 nan 8.230 nan 0.000 0.484 43 E N 0.302 120.473 120.200 -0.049 0.000 2.604 43 E HA 0.263 4.612 4.350 -0.000 0.000 0.201 43 E C 0.972 177.545 176.600 -0.044 0.000 0.728 43 E CA -0.431 55.945 56.400 -0.039 0.000 1.030 43 E CB 0.616 30.297 29.700 -0.031 0.000 1.759 43 E HN 0.225 nan 8.360 nan 0.000 0.377 44 S N 0.406 116.076 115.700 -0.050 0.000 2.372 44 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 44 S C -1.046 173.512 174.600 -0.069 0.000 1.044 44 S CA 2.112 60.276 58.200 -0.060 0.000 1.050 44 S CB -1.051 62.117 63.200 -0.053 0.000 0.901 44 S HN 0.201 nan 8.310 nan 0.000 0.447 45 P HA -0.083 nan 4.420 nan 0.000 0.216 45 P C 1.554 178.876 177.300 0.035 0.000 1.154 45 P CA 1.105 64.045 63.100 -0.267 0.000 0.865 45 P CB -0.129 31.122 31.700 -0.748 0.000 0.789 46 V N -0.326 119.670 119.914 0.136 0.000 2.427 46 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 46 V C 2.427 178.565 176.094 0.073 0.000 1.051 46 V CA 1.747 64.141 62.300 0.157 0.000 1.048 46 V CB -0.973 30.825 31.823 -0.040 0.000 0.666 46 V HN 0.107 nan 8.190 nan 0.000 0.456 47 R N 0.031 120.539 120.500 0.013 0.000 2.075 47 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 47 R C 2.427 178.724 176.300 -0.005 0.000 1.126 47 R CA 0.977 57.066 56.100 -0.017 0.000 0.963 47 R CB -0.342 29.926 30.300 -0.053 0.000 0.858 47 R HN 0.388 nan 8.270 nan 0.000 0.435 48 K N 0.839 121.246 120.400 0.011 0.000 2.057 48 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 48 K C 2.041 178.678 176.600 0.061 0.000 1.049 48 K CA 0.781 57.081 56.287 0.023 0.000 0.931 48 K CB -0.332 32.194 32.500 0.044 0.000 0.714 48 K HN 0.159 nan 8.250 nan 0.000 0.440 49 I N 1.328 121.984 120.570 0.144 0.000 2.394 49 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 49 I C 2.122 178.294 176.117 0.092 0.000 1.136 49 I CA 0.935 62.333 61.300 0.164 0.000 1.425 49 I CB -0.436 37.749 38.000 0.308 0.000 1.079 49 I HN 0.103 nan 8.210 nan 0.000 0.425 50 L N -0.291 120.974 121.223 0.069 0.000 2.141 50 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 50 L C 2.690 179.587 176.870 0.044 0.000 1.094 50 L CA 0.942 55.816 54.840 0.055 0.000 0.763 50 L CB -0.413 41.667 42.059 0.036 0.000 0.908 50 L HN 0.159 nan 8.230 nan 0.000 0.437 51 R N -0.029 120.457 120.500 -0.023 0.000 2.066 51 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 51 R C 2.282 178.438 176.300 -0.240 0.000 1.131 51 R CA 1.352 57.355 56.100 -0.163 0.000 0.955 51 R CB -0.257 29.906 30.300 -0.227 0.000 0.851 51 R HN 0.300 nan 8.270 nan 0.000 0.432 52 I N -0.098 120.410 120.570 -0.102 0.000 2.163 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 52 I C 2.480 178.626 176.117 0.048 0.000 1.085 52 I CA 1.127 62.406 61.300 -0.035 0.000 1.347 52 I CB -0.379 37.622 38.000 0.003 0.000 1.044 52 I HN 0.076 nan 8.210 nan 0.000 0.408 53 V N 0.926 120.890 119.914 0.083 0.000 2.287 53 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 53 V C 2.284 178.503 176.094 0.208 0.000 1.053 53 V CA 2.120 64.495 62.300 0.125 0.000 1.027 53 V CB -0.377 31.508 31.823 0.103 0.000 0.646 53 V HN 0.443 nan 8.190 nan 0.000 0.447 54 F N 0.413 120.405 119.950 0.071 0.000 2.102 54 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 54 F C 2.348 178.307 175.800 0.264 0.000 1.105 54 F CA 2.270 60.353 58.000 0.139 0.000 1.239 54 F CB -0.346 38.739 39.000 0.141 0.000 0.991 54 F HN 0.352 nan 8.300 nan 0.000 0.474 55 H N -1.431 117.563 119.070 -0.126 0.000 2.457 55 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 55 H C 1.528 176.825 175.328 -0.052 0.000 1.064 55 H CA 0.883 56.811 56.048 -0.199 0.000 1.330 55 H CB -0.100 29.623 29.762 -0.065 0.000 1.395 55 H HN 0.365 nan 8.280 nan 0.000 0.541 56 D N 0.813 121.298 120.400 0.142 0.000 2.091 56 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 56 D C 2.357 178.745 176.300 0.146 0.000 0.980 56 D CA 1.226 55.308 54.000 0.137 0.000 0.831 56 D CB -0.150 40.728 40.800 0.131 0.000 0.987 56 D HN 0.265 nan 8.370 nan 0.000 0.460 57 A N 0.001 122.914 122.820 0.154 0.000 1.969 57 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 57 A C 2.187 179.881 177.584 0.183 0.000 1.169 57 A CA 0.927 53.069 52.037 0.175 0.000 0.635 57 A CB -0.700 18.421 19.000 0.201 0.000 0.810 57 A HN 0.368 nan 8.150 nan 0.000 0.445 58 I N 0.241 120.878 120.570 0.111 0.000 3.176 58 I HA 0.018 4.187 4.170 -0.000 0.000 0.275 58 I C 1.549 177.734 176.117 0.112 0.000 1.298 58 I CA 0.284 61.646 61.300 0.102 0.000 1.445 58 I CB -0.423 37.472 38.000 -0.174 0.000 1.075 58 I HN 0.174 nan 8.210 nan 0.000 0.482 59 G N 0.814 109.682 108.800 0.113 0.000 3.008 59 G HA2 0.229 4.188 3.960 -0.000 0.000 0.272 59 G HA3 0.229 4.188 3.960 -0.000 0.000 0.272 59 G C -0.763 174.227 174.900 0.150 0.000 0.764 59 G CA -0.060 45.101 45.100 0.101 0.000 2.029 59 G HN 0.173 nan 8.290 nan 0.000 0.587 60 F N 1.303 121.224 119.950 -0.048 0.000 2.605 60 F HA 0.600 5.127 4.527 -0.000 0.000 0.320 60 F C -0.797 174.960 175.800 -0.071 0.000 1.159 60 F CA -1.195 56.759 58.000 -0.077 0.000 0.999 60 F CB 2.263 41.257 39.000 -0.010 0.000 1.258 60 F HN 0.089 nan 8.300 nan 0.000 0.464 61 S N 7.600 122.865 115.700 -0.725 0.000 2.571 61 S HA 0.416 4.886 4.470 -0.000 0.000 0.238 61 S C -2.490 171.770 174.600 -0.567 0.000 1.153 61 S CA -1.048 56.844 58.200 -0.513 0.000 1.141 61 S CB 1.340 64.375 63.200 -0.275 0.000 1.133 61 S HN 0.434 nan 8.310 nan 0.000 0.464 62 P HA -0.052 nan 4.420 nan 0.000 0.218 62 P C 1.457 178.627 177.300 -0.218 0.000 1.148 62 P CA 1.358 64.236 63.100 -0.369 0.000 0.822 62 P CB 0.184 31.747 31.700 -0.228 0.000 0.784 63 A N -0.661 122.054 122.820 -0.176 0.000 1.902 63 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 63 A C 2.168 179.682 177.584 -0.116 0.000 1.181 63 A CA 1.365 53.334 52.037 -0.115 0.000 0.623 63 A CB -1.574 17.376 19.000 -0.084 0.000 0.818 63 A HN 0.115 nan 8.150 nan 0.000 0.443 64 L N -0.722 120.411 121.223 -0.149 0.000 2.093 64 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 64 L C 2.756 179.558 176.870 -0.114 0.000 1.085 64 L CA 1.730 56.494 54.840 -0.126 0.000 0.755 64 L CB -0.922 41.042 42.059 -0.157 0.000 0.904 64 L HN 0.360 nan 8.230 nan 0.000 0.435 65 T N 0.003 114.462 114.554 -0.157 0.000 2.777 65 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 65 T C 1.994 176.651 174.700 -0.071 0.000 1.040 65 T CA 1.277 63.308 62.100 -0.115 0.000 1.141 65 T CB -0.214 68.558 68.868 -0.161 0.000 0.868 65 T HN 0.435 nan 8.240 nan 0.000 0.444 66 A N 1.211 123.985 122.820 -0.077 0.000 2.019 66 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 66 A C 2.346 179.908 177.584 -0.037 0.000 1.164 66 A CA 1.536 53.543 52.037 -0.050 0.000 0.644 66 A CB -0.680 18.290 19.000 -0.051 0.000 0.805 66 A HN 0.504 nan 8.150 nan 0.000 0.449 67 A N -1.989 120.806 122.820 -0.041 0.000 2.251 67 A HA 0.434 4.753 4.320 -0.000 0.000 0.209 67 A C 1.693 179.266 177.584 -0.018 0.000 1.187 67 A CA 1.092 53.112 52.037 -0.029 0.000 0.823 67 A CB -0.787 18.194 19.000 -0.032 0.000 0.846 67 A HN 1.819 nan 8.150 nan 0.000 0.486 68 G N -1.292 107.498 108.800 -0.015 0.000 2.157 68 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 68 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 68 G C 0.040 174.949 174.900 0.015 0.000 0.979 68 G CA 0.352 45.452 45.100 -0.000 0.000 0.650 68 G HN 0.621 nan 8.290 nan 0.000 0.529 69 Q N -1.114 118.692 119.800 0.010 0.000 2.240 69 Q HA 0.670 5.009 4.340 -0.000 0.000 0.260 69 Q C -0.496 175.552 176.000 0.080 0.000 1.018 69 Q CA -1.148 54.679 55.803 0.040 0.000 0.898 69 Q CB 1.511 30.256 28.738 0.013 0.000 1.301 69 Q HN 0.259 nan 8.270 nan 0.000 0.469 70 F N 0.537 120.463 119.950 -0.040 0.000 2.467 70 F HA 0.329 4.856 4.527 -0.000 0.000 0.362 70 F C 0.840 176.607 175.800 -0.055 0.000 1.090 70 F CA -0.262 57.714 58.000 -0.041 0.000 1.202 70 F CB 0.782 39.766 39.000 -0.026 0.000 1.113 70 F HN 0.626 nan 8.300 nan 0.000 0.541 71 G N 3.181 111.625 108.800 -0.594 0.000 3.088 71 G HA2 0.429 4.389 3.960 -0.000 0.000 0.217 71 G HA3 0.429 4.389 3.960 -0.000 0.000 0.217 71 G C 0.467 174.897 174.900 -0.783 0.000 1.159 71 G CA 0.183 44.928 45.100 -0.592 0.000 0.760 71 G HN 1.399 nan 8.290 nan 0.000 0.550 72 G N -1.716 106.154 108.800 -1.549 0.000 2.675 72 G HA2 0.316 4.275 3.960 -0.000 0.000 0.686 72 G HA3 0.316 4.275 3.960 -0.000 0.000 0.686 72 G C 0.595 175.300 174.900 -0.324 0.000 1.215 72 G CA -0.249 44.318 45.100 -0.888 0.000 0.777 72 G HN 0.919 nan 8.290 nan 0.000 0.638 73 G N 0.074 108.912 108.800 0.064 0.000 3.233 73 G HA2 0.623 4.583 3.960 -0.000 0.000 0.227 73 G HA3 0.623 4.583 3.960 -0.000 0.000 0.227 73 G C 1.642 176.628 174.900 0.143 0.000 1.175 73 G CA 1.603 46.802 45.100 0.165 0.000 0.781 73 G HN 2.612 nan 8.290 nan 0.000 0.542 74 G N 0.294 109.233 108.800 0.232 0.000 2.556 74 G HA2 0.059 4.019 3.960 -0.000 0.000 0.283 74 G HA3 0.059 4.019 3.960 -0.000 0.000 0.283 74 G C 0.962 175.994 174.900 0.220 0.000 1.177 74 G CA 0.288 45.483 45.100 0.157 0.000 0.978 74 G HN 1.351 nan 8.290 nan 0.000 0.554 75 A N 1.175 124.163 122.820 0.280 0.000 3.029 75 A HA 0.474 4.794 4.320 -0.000 0.000 0.251 75 A C 1.222 179.068 177.584 0.437 0.000 1.749 75 A CA 1.402 53.624 52.037 0.309 0.000 1.386 75 A CB -0.731 18.394 19.000 0.208 0.000 1.043 75 A HN 1.029 nan 8.150 nan 0.000 0.638 76 D N -1.226 119.431 120.400 0.429 0.000 2.363 76 D HA 0.227 4.867 4.640 -0.000 0.000 0.214 76 D C 1.093 177.590 176.300 0.329 0.000 1.093 76 D CA 0.434 54.712 54.000 0.463 0.000 0.837 76 D CB -0.404 40.647 40.800 0.419 0.000 0.948 76 D HN 0.684 nan 8.370 nan 0.000 0.507 77 G N 0.869 109.827 108.800 0.263 0.000 2.155 77 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.257 77 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.257 77 G C 1.251 176.283 174.900 0.220 0.000 0.983 77 G CA 1.043 46.287 45.100 0.241 0.000 0.676 77 G HN 0.646 nan 8.290 nan 0.000 0.528 78 S N -0.334 115.515 115.700 0.248 0.000 2.400 78 S HA -0.065 4.405 4.470 -0.000 0.000 0.232 78 S C 2.224 176.924 174.600 0.167 0.000 1.025 78 S CA 1.375 59.748 58.200 0.289 0.000 0.993 78 S CB -0.209 63.183 63.200 0.320 0.000 0.808 78 S HN 0.961 nan 8.310 nan 0.000 0.478 79 I N 0.535 121.161 120.570 0.093 0.000 2.530 79 I HA -0.113 4.057 4.170 -0.000 0.000 0.257 79 I C 1.861 177.935 176.117 -0.072 0.000 1.179 79 I CA 1.317 62.623 61.300 0.010 0.000 1.440 79 I CB -0.034 37.983 38.000 0.028 0.000 1.087 79 I HN 0.356 nan 8.210 nan 0.000 0.440 80 I N -0.283 120.204 120.570 -0.137 0.000 2.685 80 I HA -0.017 4.152 4.170 -0.000 0.000 0.251 80 I C 2.624 178.540 176.117 -0.334 0.000 1.102 80 I CA 0.834 61.919 61.300 -0.358 0.000 1.442 80 I CB -0.549 36.993 38.000 -0.764 0.000 1.194 80 I HN 0.098 nan 8.210 nan 0.000 0.448 81 A N 0.305 123.016 122.820 -0.182 0.000 1.948 81 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 81 A C 1.512 178.839 177.584 -0.428 0.000 1.177 81 A CA 1.620 53.578 52.037 -0.131 0.000 0.636 81 A CB -0.649 18.324 19.000 -0.045 0.000 0.815 81 A HN 0.503 nan 8.150 nan 0.000 0.449 82 H N -0.635 118.449 119.070 0.023 0.000 2.481 82 H HA 0.199 4.755 4.556 -0.000 0.000 0.273 82 H C 1.524 176.808 175.328 -0.073 0.000 1.145 82 H CA 0.533 56.577 56.048 -0.007 0.000 0.964 82 H CB 0.004 29.777 29.762 0.017 0.000 1.722 82 H HN 0.647 nan 8.280 nan 0.000 0.573 83 S N 0.478 116.154 115.700 -0.040 0.000 2.419 83 S HA -0.247 4.222 4.470 -0.000 0.000 0.235 83 S C 1.794 176.348 174.600 -0.076 0.000 1.019 83 S CA 1.385 59.536 58.200 -0.083 0.000 0.982 83 S CB -0.438 62.703 63.200 -0.100 0.000 0.789 83 S HN 0.702 nan 8.310 nan 0.000 0.490 84 N N 1.383 120.062 118.700 -0.034 0.000 2.205 84 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 84 N C 1.633 177.121 175.510 -0.036 0.000 1.015 84 N CA 1.457 54.495 53.050 -0.020 0.000 0.862 84 N CB -0.277 38.217 38.487 0.011 0.000 0.986 84 N HN 0.340 nan 8.380 nan 0.000 0.429 85 I N 0.972 121.510 120.570 -0.054 0.000 2.512 85 I HA -0.035 4.134 4.170 -0.000 0.000 0.247 85 I C 2.226 178.101 176.117 -0.404 0.000 1.094 85 I CA 0.903 62.139 61.300 -0.106 0.000 1.427 85 I CB -1.068 36.907 38.000 -0.041 0.000 1.149 85 I HN 0.259 nan 8.210 nan 0.000 0.438 86 E N 0.599 120.463 120.200 -0.560 0.000 2.150 86 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 86 E C 1.861 178.050 176.600 -0.685 0.000 0.985 86 E CA 0.844 56.587 56.400 -1.094 0.000 0.814 86 E CB -0.029 29.323 29.700 -0.579 0.000 0.752 86 E HN 0.179 nan 8.360 nan 0.000 0.466 87 L N 0.149 121.192 121.223 -0.300 0.000 2.622 87 L HA -0.013 4.327 4.340 -0.000 0.000 0.233 87 L C 1.832 178.672 176.870 -0.049 0.000 1.156 87 L CA 0.776 55.542 54.840 -0.125 0.000 0.866 87 L CB -0.370 41.648 42.059 -0.069 0.000 0.980 87 L HN 0.022 nan 8.230 nan 0.000 0.448 88 A N -1.977 120.803 122.820 -0.067 0.000 2.267 88 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 88 A C 0.564 178.284 177.584 0.227 0.000 1.192 88 A CA -0.272 51.804 52.037 0.066 0.000 0.851 88 A CB -0.317 18.723 19.000 0.067 0.000 0.881 88 A HN 0.090 nan 8.150 nan 0.000 0.494 89 F N 0.313 120.280 119.950 0.029 0.000 2.529 89 F HA 0.246 4.773 4.527 -0.000 0.000 0.365 89 F C -1.248 174.565 175.800 0.022 0.000 1.102 89 F CA -2.110 55.900 58.000 0.017 0.000 1.271 89 F CB 0.055 39.059 39.000 0.007 0.000 1.120 89 F HN 0.020 nan 8.300 nan 0.000 0.579 90 P HA -0.219 nan 4.420 nan 0.000 0.216 90 P C 1.168 178.546 177.300 0.130 0.000 1.154 90 P CA 2.489 65.654 63.100 0.109 0.000 0.865 90 P CB 0.169 31.899 31.700 0.051 0.000 0.789 91 A N -1.450 121.446 122.820 0.128 0.000 2.239 91 A HA -0.054 4.266 4.320 -0.000 0.000 0.209 91 A C 1.438 179.159 177.584 0.229 0.000 1.171 91 A CA 0.958 53.070 52.037 0.125 0.000 0.768 91 A CB -0.835 18.139 19.000 -0.044 0.000 0.790 91 A HN 0.131 nan 8.150 nan 0.000 0.478 92 N N 0.457 119.293 118.700 0.227 0.000 2.321 92 N HA 0.153 4.893 4.740 -0.000 0.000 0.242 92 N C 0.499 176.094 175.510 0.141 0.000 1.141 92 N CA 0.390 53.578 53.050 0.229 0.000 0.864 92 N CB 0.629 39.224 38.487 0.180 0.000 1.100 92 N HN 0.374 nan 8.380 nan 0.000 0.510 93 G N -1.287 107.591 108.800 0.131 0.000 2.539 93 G HA2 0.423 4.382 3.960 -0.000 0.000 0.258 93 G HA3 0.423 4.382 3.960 -0.000 0.000 0.258 93 G C 0.928 175.874 174.900 0.076 0.000 1.202 93 G CA 0.124 45.280 45.100 0.093 0.000 0.851 93 G HN 0.201 nan 8.290 nan 0.000 0.556 94 G N -0.506 108.332 108.800 0.064 0.000 2.198 94 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 94 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 94 G C 0.729 175.654 174.900 0.041 0.000 1.025 94 G CA 0.656 45.789 45.100 0.056 0.000 0.769 94 G HN 0.715 nan 8.290 nan 0.000 0.507 95 L N -0.968 120.279 121.223 0.038 0.000 2.749 95 L HA 0.107 4.447 4.340 -0.000 0.000 0.242 95 L C 2.698 179.580 176.870 0.021 0.000 1.103 95 L CA 0.788 55.645 54.840 0.028 0.000 0.906 95 L CB -0.367 41.706 42.059 0.022 0.000 1.228 95 L HN 0.215 nan 8.230 nan 0.000 0.517 96 T N 0.228 114.794 114.554 0.019 0.000 2.565 96 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 96 T C 1.284 175.990 174.700 0.011 0.000 1.082 96 T CA 2.314 64.418 62.100 0.007 0.000 1.173 96 T CB -0.267 68.608 68.868 0.012 0.000 0.864 96 T HN 0.247 nan 8.240 nan 0.000 0.425 97 D N 0.348 120.765 120.400 0.028 0.000 2.149 97 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 97 D C 2.399 178.737 176.300 0.064 0.000 0.990 97 D CA 1.225 55.249 54.000 0.039 0.000 0.839 97 D CB -0.534 40.293 40.800 0.045 0.000 0.948 97 D HN 0.375 nan 8.370 nan 0.000 0.460 98 T N -0.371 114.231 114.554 0.081 0.000 2.812 98 T HA -0.068 4.282 4.350 -0.000 0.000 0.264 98 T C 2.185 176.918 174.700 0.053 0.000 1.042 98 T CA 0.557 62.750 62.100 0.155 0.000 1.140 98 T CB -0.323 68.644 68.868 0.165 0.000 0.870 98 T HN -0.034 nan 8.240 nan 0.000 0.445 99 V N 1.779 121.688 119.914 -0.007 0.000 2.407 99 V HA -0.131 3.988 4.120 -0.000 0.000 0.248 99 V C 2.648 178.677 176.094 -0.109 0.000 1.055 99 V CA 1.543 63.792 62.300 -0.084 0.000 1.049 99 V CB -0.463 31.306 31.823 -0.089 0.000 0.662 99 V HN 0.412 nan 8.190 nan 0.000 0.455 100 E N 0.089 120.255 120.200 -0.057 0.000 2.152 100 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 100 E C 2.346 178.921 176.600 -0.040 0.000 0.983 100 E CA 1.300 57.668 56.400 -0.052 0.000 0.818 100 E CB -0.489 29.198 29.700 -0.021 0.000 0.758 100 E HN 0.571 nan 8.360 nan 0.000 0.467 101 A N 1.118 123.932 122.820 -0.009 0.000 1.877 101 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 101 A C 2.178 179.693 177.584 -0.114 0.000 1.186 101 A CA 1.113 53.153 52.037 0.004 0.000 0.620 101 A CB -0.493 18.601 19.000 0.155 0.000 0.822 101 A HN 0.161 nan 8.150 nan 0.000 0.443 102 L N -0.342 120.753 121.223 -0.213 0.000 2.093 102 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 102 L C 2.497 179.282 176.870 -0.141 0.000 1.085 102 L CA 1.825 56.504 54.840 -0.269 0.000 0.755 102 L CB -0.937 40.940 42.059 -0.304 0.000 0.904 102 L HN 0.482 nan 8.230 nan 0.000 0.435 103 R N -0.502 119.894 120.500 -0.173 0.000 2.091 103 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 103 R C 2.122 178.467 176.300 0.076 0.000 1.136 103 R CA 1.613 57.630 56.100 -0.139 0.000 0.959 103 R CB -0.146 30.047 30.300 -0.178 0.000 0.856 103 R HN 0.360 nan 8.270 nan 0.000 0.437 104 A N 0.523 123.356 122.820 0.023 0.000 1.898 104 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 104 A C 2.252 179.874 177.584 0.064 0.000 1.181 104 A CA 1.595 53.658 52.037 0.043 0.000 0.620 104 A CB -0.810 18.202 19.000 0.020 0.000 0.819 104 A HN 0.371 nan 8.150 nan 0.000 0.442 105 V N -0.537 119.412 119.914 0.058 0.000 2.427 105 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 105 V C 2.213 178.415 176.094 0.181 0.000 1.051 105 V CA 2.492 64.869 62.300 0.128 0.000 1.048 105 V CB -1.291 30.573 31.823 0.069 0.000 0.666 105 V HN 0.418 nan 8.190 nan 0.000 0.456 106 G N 0.027 108.930 108.800 0.172 0.000 2.418 106 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 106 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 106 G C 1.590 176.540 174.900 0.085 0.000 1.158 106 G CA 1.219 46.430 45.100 0.185 0.000 0.771 106 G HN 0.558 nan 8.290 nan 0.000 0.545 107 I N 0.999 121.640 120.570 0.118 0.000 2.179 107 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 107 I C 2.498 178.591 176.117 -0.040 0.000 1.088 107 I CA 0.859 62.171 61.300 0.021 0.000 1.357 107 I CB -0.197 37.844 38.000 0.068 0.000 1.051 107 I HN 0.099 nan 8.210 nan 0.000 0.409 108 N N 0.070 118.742 118.700 -0.046 0.000 2.166 108 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 108 N C 1.622 176.935 175.510 -0.329 0.000 1.019 108 N CA 1.345 54.286 53.050 -0.183 0.000 0.856 108 N CB -0.410 37.941 38.487 -0.227 0.000 0.993 108 N HN 0.508 nan 8.380 nan 0.000 0.426 109 H N -0.665 118.342 119.070 -0.106 0.000 2.575 109 H HA 0.179 4.735 4.556 -0.000 0.000 0.267 109 H C 0.763 175.965 175.328 -0.211 0.000 0.966 109 H CA 0.571 56.517 56.048 -0.170 0.000 1.165 109 H CB 0.476 30.102 29.762 -0.228 0.000 1.433 109 H HN 0.240 nan 8.280 nan 0.000 0.544 110 G N 1.944 110.684 108.800 -0.099 0.000 2.246 110 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 110 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 110 G C 0.378 175.175 174.900 -0.172 0.000 1.055 110 G CA 0.536 45.554 45.100 -0.136 0.000 0.851 110 G HN 0.392 nan 8.290 nan 0.000 0.500 111 V N -2.036 117.773 119.914 -0.175 0.000 2.667 111 V HA 0.928 5.047 4.120 -0.000 0.000 0.308 111 V C 0.764 176.817 176.094 -0.069 0.000 1.048 111 V CA -0.375 61.819 62.300 -0.178 0.000 0.928 111 V CB 1.656 33.234 31.823 -0.409 0.000 1.004 111 V HN 1.403 nan 8.190 nan 0.000 0.444 112 S N 2.375 118.079 115.700 0.007 0.000 2.572 112 S HA 0.285 4.754 4.470 -0.000 0.000 0.279 112 S C 0.588 175.271 174.600 0.138 0.000 1.341 112 S CA -0.203 57.986 58.200 -0.019 0.000 1.043 112 S CB 0.191 63.410 63.200 0.032 0.000 0.887 112 S HN 0.597 nan 8.310 nan 0.000 0.516 113 F N 2.176 122.171 119.950 0.074 0.000 2.202 113 F HA 0.086 4.613 4.527 -0.000 0.000 0.301 113 F C 2.579 178.432 175.800 0.087 0.000 1.082 113 F CA 0.921 58.961 58.000 0.067 0.000 1.313 113 F CB -1.508 37.517 39.000 0.042 0.000 1.024 113 F HN 0.807 nan 8.300 nan 0.000 0.495 114 G N -0.431 108.533 108.800 0.273 0.000 2.402 114 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 114 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 114 G C 1.413 176.381 174.900 0.112 0.000 1.162 114 G CA 0.960 46.158 45.100 0.164 0.000 0.777 114 G HN 0.219 nan 8.290 nan 0.000 0.539 115 D N 0.024 120.511 120.400 0.144 0.000 2.117 115 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 115 D C 2.383 178.850 176.300 0.278 0.000 0.982 115 D CA 0.390 54.506 54.000 0.193 0.000 0.828 115 D CB -0.341 40.674 40.800 0.358 0.000 0.967 115 D HN 0.208 nan 8.370 nan 0.000 0.464 116 L N 0.832 122.273 121.223 0.364 0.000 2.042 116 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 116 L C 2.056 179.042 176.870 0.192 0.000 1.076 116 L CA 1.373 56.419 54.840 0.343 0.000 0.749 116 L CB -0.449 41.795 42.059 0.308 0.000 0.893 116 L HN 0.015 nan 8.230 nan 0.000 0.432 117 I N -0.924 119.734 120.570 0.146 0.000 2.226 117 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 117 I C 2.448 178.609 176.117 0.073 0.000 1.100 117 I CA 0.920 62.270 61.300 0.084 0.000 1.374 117 I CB -0.402 37.648 38.000 0.083 0.000 1.057 117 I HN 0.376 nan 8.210 nan 0.000 0.413 118 Q N 0.010 119.868 119.800 0.096 0.000 2.079 118 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 118 Q C 2.168 178.163 176.000 -0.008 0.000 0.974 118 Q CA 1.709 57.561 55.803 0.083 0.000 0.840 118 Q CB -0.593 28.229 28.738 0.140 0.000 0.898 118 Q HN 0.491 nan 8.270 nan 0.000 0.430 119 F N 1.342 121.097 119.950 -0.326 0.000 2.075 119 F HA -0.179 4.347 4.527 -0.000 0.000 0.297 119 F C 2.250 177.838 175.800 -0.354 0.000 1.113 119 F CA 1.450 58.968 58.000 -0.803 0.000 1.218 119 F CB -0.150 38.194 39.000 -1.094 0.000 0.984 119 F HN 0.070 nan 8.300 nan 0.000 0.472 120 A N -0.578 122.217 122.820 -0.043 0.000 1.978 120 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 120 A C 2.112 179.712 177.584 0.027 0.000 1.170 120 A CA 2.250 54.292 52.037 0.008 0.000 0.636 120 A CB -1.376 17.631 19.000 0.010 0.000 0.810 120 A HN 0.469 nan 8.150 nan 0.000 0.448 121 T N 0.132 114.668 114.554 -0.030 0.000 2.701 121 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 121 T C 2.284 176.903 174.700 -0.135 0.000 1.040 121 T CA 1.660 63.743 62.100 -0.029 0.000 1.147 121 T CB -0.475 68.385 68.868 -0.014 0.000 0.865 121 T HN 0.606 nan 8.240 nan 0.000 0.426 122 A N 0.816 123.497 122.820 -0.232 0.000 1.902 122 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 122 A C 2.578 179.942 177.584 -0.367 0.000 1.181 122 A CA 1.370 53.232 52.037 -0.293 0.000 0.623 122 A CB -0.981 17.820 19.000 -0.331 0.000 0.818 122 A HN 0.352 nan 8.150 nan 0.000 0.443 123 V N -0.208 119.409 119.914 -0.494 0.000 2.307 123 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 123 V C 2.856 178.721 176.094 -0.383 0.000 1.045 123 V CA 1.911 63.940 62.300 -0.451 0.000 1.024 123 V CB -1.467 30.061 31.823 -0.492 0.000 0.651 123 V HN 0.597 nan 8.190 nan 0.000 0.449 124 G N -0.623 107.955 108.800 -0.371 0.000 2.440 124 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 124 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 124 G C 1.604 176.246 174.900 -0.430 0.000 1.154 124 G CA 1.118 45.803 45.100 -0.692 0.000 0.767 124 G HN 0.412 nan 8.290 nan 0.000 0.552 125 M N 1.661 121.093 119.600 -0.279 0.000 2.279 125 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 125 M C 2.889 179.044 176.300 -0.241 0.000 1.062 125 M CA 1.470 56.622 55.300 -0.247 0.000 1.099 125 M CB -0.243 32.215 32.600 -0.237 0.000 1.394 125 M HN 0.450 nan 8.290 nan 0.000 0.426 126 S N 0.151 115.703 115.700 -0.247 0.000 2.474 126 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 126 S C 1.128 175.621 174.600 -0.178 0.000 0.997 126 S CA 1.276 59.359 58.200 -0.195 0.000 0.949 126 S CB -0.853 62.235 63.200 -0.187 0.000 0.766 126 S HN 0.591 nan 8.310 nan 0.000 0.517 127 N N -0.007 118.555 118.700 -0.230 0.000 2.467 127 N HA 0.148 4.888 4.740 -0.000 0.000 0.184 127 N C -0.611 174.813 175.510 -0.142 0.000 1.106 127 N CA 0.216 53.147 53.050 -0.198 0.000 0.892 127 N CB 0.050 38.366 38.487 -0.285 0.000 0.969 127 N HN 0.358 nan 8.380 nan 0.000 0.454 128 c N 2.103 120.623 118.600 -0.134 0.000 2.264 128 c HA 0.384 4.953 4.570 -0.000 0.000 0.324 128 c C -2.217 171.848 174.090 -0.041 0.000 1.267 128 c CA -2.037 54.245 56.329 -0.078 0.000 1.618 128 c CB 0.877 43.346 42.510 -0.069 0.000 2.278 128 c HN 0.142 nan 8.230 nan 0.000 0.499 129 P HA 0.202 nan 4.420 nan 0.000 0.263 129 P C 1.030 178.354 177.300 0.040 0.000 1.175 129 P CA 1.962 65.062 63.100 -0.000 0.000 0.761 129 P CB 0.343 32.043 31.700 0.000 0.000 0.794 130 G N 1.480 110.307 108.800 0.046 0.000 2.258 130 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.233 130 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.233 130 G C 0.344 175.341 174.900 0.162 0.000 1.006 130 G CA 0.024 45.189 45.100 0.107 0.000 0.620 130 G HN 0.586 nan 8.290 nan 0.000 0.511 131 S N 3.470 119.192 115.700 0.036 0.000 2.562 131 S HA 0.500 4.970 4.470 -0.000 0.000 0.281 131 S C -1.200 173.316 174.600 -0.139 0.000 1.333 131 S CA -0.162 57.919 58.200 -0.199 0.000 1.052 131 S CB 1.534 64.543 63.200 -0.319 0.000 0.884 131 S HN 0.567 nan 8.310 nan 0.000 0.506 132 P HA 0.270 nan 4.420 nan 0.000 0.279 132 P C -0.824 176.416 177.300 -0.100 0.000 1.282 132 P CA -0.715 62.344 63.100 -0.067 0.000 0.788 132 P CB 0.702 32.399 31.700 -0.005 0.000 1.139 133 R N 0.581 121.042 120.500 -0.066 0.000 2.204 133 R HA 0.380 4.720 4.340 -0.000 0.000 0.341 133 R C -0.085 176.170 176.300 -0.075 0.000 1.035 133 R CA -0.572 55.482 56.100 -0.077 0.000 0.887 133 R CB -0.158 30.112 30.300 -0.050 0.000 1.114 133 R HN 0.447 nan 8.270 nan 0.000 0.473 134 L N 2.988 124.150 121.223 -0.102 0.000 2.426 134 L HA 0.128 4.468 4.340 -0.000 0.000 0.271 134 L C 0.941 177.778 176.870 -0.054 0.000 1.169 134 L CA 0.167 54.950 54.840 -0.095 0.000 0.836 134 L CB 0.681 42.665 42.059 -0.125 0.000 1.112 134 L HN 0.585 nan 8.230 nan 0.000 0.465 135 E N 2.338 122.513 120.200 -0.041 0.000 2.415 135 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 135 E C -1.485 175.144 176.600 0.049 0.000 1.038 135 E CA -0.250 56.142 56.400 -0.013 0.000 0.921 135 E CB 0.726 30.404 29.700 -0.037 0.000 0.950 135 E HN 0.335 nan 8.360 nan 0.000 0.438 136 F N 5.742 125.612 119.950 -0.133 0.000 2.612 136 F HA 0.361 4.888 4.527 -0.000 0.000 0.332 136 F C -1.687 173.999 175.800 -0.191 0.000 1.167 136 F CA -0.886 57.010 58.000 -0.173 0.000 0.970 136 F CB 0.591 39.484 39.000 -0.180 0.000 1.234 136 F HN 0.308 nan 8.300 nan 0.000 0.453 137 L N 4.854 125.599 121.223 -0.797 0.000 2.325 137 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 137 L C 0.130 176.347 176.870 -1.088 0.000 1.023 137 L CA -0.800 53.584 54.840 -0.759 0.000 0.811 137 L CB 2.004 43.829 42.059 -0.391 0.000 1.249 137 L HN 0.592 nan 8.230 nan 0.000 0.431 138 T N 0.064 114.143 114.554 -0.792 0.000 2.924 138 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 138 T C 0.431 175.003 174.700 -0.214 0.000 1.045 138 T CA 0.439 62.232 62.100 -0.512 0.000 1.015 138 T CB 1.725 70.418 68.868 -0.293 0.000 1.103 138 T HN 0.908 nan 8.240 nan 0.000 0.496 139 G N 2.341 111.086 108.800 -0.091 0.000 2.318 139 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.172 139 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.172 139 G C 0.051 174.905 174.900 -0.076 0.000 1.002 139 G CA -0.521 44.543 45.100 -0.060 0.000 0.697 139 G HN 0.823 nan 8.290 nan 0.000 0.483 140 R N 1.553 121.939 120.500 -0.191 0.000 2.522 140 R HA 0.429 4.769 4.340 -0.000 0.000 0.284 140 R C 1.117 177.423 176.300 0.011 0.000 1.032 140 R CA 0.740 56.676 56.100 -0.273 0.000 1.049 140 R CB 0.777 30.664 30.300 -0.687 0.000 0.956 140 R HN 0.311 nan 8.270 nan 0.000 0.422 141 S N 1.351 117.160 115.700 0.181 0.000 2.563 141 S HA -0.097 4.373 4.470 -0.000 0.000 0.284 141 S C 1.072 175.753 174.600 0.135 0.000 1.331 141 S CA -0.265 58.028 58.200 0.155 0.000 1.047 141 S CB 0.565 63.882 63.200 0.195 0.000 0.859 141 S HN 0.688 nan 8.310 nan 0.000 0.514 142 N N 1.885 120.619 118.700 0.058 0.000 2.463 142 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 142 N C 0.194 175.736 175.510 0.054 0.000 1.078 142 N CA 0.601 53.654 53.050 0.005 0.000 0.902 142 N CB -0.060 38.353 38.487 -0.123 0.000 0.970 142 N HN 0.629 nan 8.380 nan 0.000 0.451 143 S N -0.484 115.271 115.700 0.091 0.000 2.565 143 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 143 S C -0.056 174.655 174.600 0.184 0.000 1.309 143 S CA -0.432 57.837 58.200 0.115 0.000 1.043 143 S CB 1.364 64.615 63.200 0.084 0.000 0.939 143 S HN 0.283 nan 8.310 nan 0.000 0.504 144 S N 1.691 117.532 115.700 0.235 0.000 2.587 144 S HA 0.511 4.980 4.470 -0.000 0.000 0.269 144 S C -1.572 173.220 174.600 0.319 0.000 1.154 144 S CA -1.067 57.306 58.200 0.289 0.000 0.824 144 S CB 1.090 64.499 63.200 0.348 0.000 1.118 144 S HN 0.823 nan 8.310 nan 0.000 0.462 145 Q N 0.351 120.252 119.800 0.169 0.000 2.301 145 Q HA 0.557 4.896 4.340 -0.000 0.000 0.267 145 Q C -2.776 173.172 176.000 -0.087 0.000 1.035 145 Q CA -2.473 53.246 55.803 -0.140 0.000 0.856 145 Q CB 1.719 30.236 28.738 -0.368 0.000 1.337 145 Q HN 0.420 nan 8.270 nan 0.000 0.450 146 P HA -0.064 nan 4.420 nan 0.000 0.267 146 P C -0.706 176.733 177.300 0.232 0.000 1.200 146 P CA 0.128 63.170 63.100 -0.098 0.000 0.772 146 P CB 0.641 32.260 31.700 -0.136 0.000 0.855 147 S N 3.220 119.070 115.700 0.249 0.000 2.564 147 S HA 0.318 4.788 4.470 -0.000 0.000 0.278 147 S C -2.219 172.567 174.600 0.310 0.000 1.333 147 S CA -1.235 57.124 58.200 0.266 0.000 1.048 147 S CB -0.471 62.900 63.200 0.284 0.000 0.900 147 S HN 0.184 nan 8.310 nan 0.000 0.505 148 P HA 0.273 nan 4.420 nan 0.000 0.272 148 P C -2.333 174.955 177.300 -0.020 0.000 1.230 148 P CA -1.103 62.052 63.100 0.091 0.000 0.788 148 P CB 0.052 31.735 31.700 -0.028 0.000 0.949 149 P HA 0.028 nan 4.420 nan 0.000 0.277 149 P C -0.478 176.560 177.300 -0.437 0.000 1.271 149 P CA -0.091 62.587 63.100 -0.702 0.000 0.795 149 P CB 0.328 31.689 31.700 -0.566 0.000 1.101 150 S N -1.297 114.114 115.700 -0.482 0.000 3.698 150 S HA -0.126 4.344 4.470 -0.000 0.000 0.338 150 S C 0.711 175.205 174.600 -0.176 0.000 1.089 150 S CA 0.571 58.615 58.200 -0.260 0.000 0.991 150 S CB -2.083 61.011 63.200 -0.177 0.000 0.909 150 S HN 0.489 nan 8.310 nan 0.000 0.485 151 L N -0.689 120.425 121.223 -0.182 0.000 2.731 151 L HA 0.405 4.745 4.340 -0.000 0.000 0.240 151 L C 0.420 177.226 176.870 -0.107 0.000 1.120 151 L CA 0.263 55.038 54.840 -0.107 0.000 0.913 151 L CB 0.274 42.285 42.059 -0.080 0.000 1.213 151 L HN 0.343 nan 8.230 nan 0.000 0.515 152 I N 1.413 121.885 120.570 -0.162 0.000 2.315 152 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 152 I C -1.998 174.049 176.117 -0.117 0.000 1.006 152 I CA -1.844 59.311 61.300 -0.242 0.000 1.265 152 I CB 1.037 38.795 38.000 -0.404 0.000 1.387 152 I HN -0.199 nan 8.210 nan 0.000 0.475 153 P HA 0.123 nan 4.420 nan 0.000 0.266 153 P C 0.028 177.382 177.300 0.092 0.000 1.195 153 P CA -0.107 63.045 63.100 0.088 0.000 0.768 153 P CB 0.635 32.456 31.700 0.202 0.000 0.838 154 G N 2.635 111.490 108.800 0.091 0.000 2.489 154 G HA2 0.427 4.387 3.960 -0.000 0.000 0.327 154 G HA3 0.427 4.387 3.960 -0.000 0.000 0.327 154 G C -1.897 173.066 174.900 0.106 0.000 1.189 154 G CA -1.359 43.811 45.100 0.117 0.000 0.962 154 G HN 0.265 nan 8.290 nan 0.000 0.486 155 P HA 0.000 nan 4.420 nan 0.000 0.230 155 P C 1.277 178.518 177.300 -0.098 0.000 1.158 155 P CA 1.044 64.142 63.100 -0.004 0.000 0.769 155 P CB 0.381 32.056 31.700 -0.042 0.000 0.807 156 G N -0.844 107.922 108.800 -0.057 0.000 3.088 156 G HA2 0.018 3.978 3.960 -0.000 0.000 0.217 156 G HA3 0.018 3.978 3.960 -0.000 0.000 0.217 156 G C 0.509 175.429 174.900 0.034 0.000 1.159 156 G CA -0.313 44.763 45.100 -0.040 0.000 0.760 156 G HN 0.307 nan 8.290 nan 0.000 0.550 157 N N 1.182 119.910 118.700 0.047 0.000 2.482 157 N HA 0.280 5.020 4.740 -0.000 0.000 0.260 157 N C 0.550 176.077 175.510 0.028 0.000 1.236 157 N CA 0.091 53.169 53.050 0.047 0.000 0.938 157 N CB 0.722 39.244 38.487 0.059 0.000 1.128 157 N HN 0.182 nan 8.380 nan 0.000 0.448 158 T N -2.023 112.546 114.554 0.026 0.000 2.828 158 T HA 0.085 4.435 4.350 -0.000 0.000 0.290 158 T C 1.483 176.197 174.700 0.022 0.000 1.019 158 T CA -0.887 61.222 62.100 0.015 0.000 1.031 158 T CB 0.890 69.766 68.868 0.013 0.000 1.001 158 T HN 0.129 nan 8.240 nan 0.000 0.531 159 V N 1.823 121.744 119.914 0.012 0.000 2.407 159 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 159 V C 2.987 179.102 176.094 0.036 0.000 1.055 159 V CA 2.457 64.771 62.300 0.023 0.000 1.049 159 V CB -1.353 30.473 31.823 0.005 0.000 0.662 159 V HN 1.112 nan 8.190 nan 0.000 0.455 160 T N 0.399 114.969 114.554 0.027 0.000 2.684 160 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 160 T C 2.066 176.790 174.700 0.039 0.000 1.036 160 T CA 1.702 63.820 62.100 0.031 0.000 1.148 160 T CB -0.445 68.436 68.868 0.022 0.000 0.863 160 T HN 0.585 nan 8.240 nan 0.000 0.436 161 A N 1.019 123.862 122.820 0.037 0.000 1.902 161 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 161 A C 2.299 179.919 177.584 0.060 0.000 1.181 161 A CA 1.274 53.336 52.037 0.042 0.000 0.623 161 A CB -0.783 18.239 19.000 0.037 0.000 0.818 161 A HN 0.528 nan 8.150 nan 0.000 0.443 162 I N -0.326 120.287 120.570 0.071 0.000 2.179 162 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 162 I C 2.354 178.538 176.117 0.113 0.000 1.088 162 I CA 1.107 62.466 61.300 0.099 0.000 1.357 162 I CB -0.321 37.741 38.000 0.103 0.000 1.051 162 I HN 0.288 nan 8.210 nan 0.000 0.409 163 L N 0.095 121.377 121.223 0.098 0.000 2.093 163 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 163 L C 2.139 179.070 176.870 0.102 0.000 1.085 163 L CA 1.156 56.060 54.840 0.106 0.000 0.755 163 L CB -0.721 41.390 42.059 0.087 0.000 0.904 163 L HN 0.259 nan 8.230 nan 0.000 0.435 164 D N -0.185 120.261 120.400 0.078 0.000 2.097 164 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 164 D C 2.218 178.563 176.300 0.075 0.000 0.989 164 D CA 1.021 55.060 54.000 0.064 0.000 0.827 164 D CB -0.061 40.765 40.800 0.042 0.000 0.966 164 D HN 0.065 nan 8.370 nan 0.000 0.456 165 R N 0.425 120.975 120.500 0.084 0.000 2.070 165 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 165 R C 2.147 178.540 176.300 0.156 0.000 1.138 165 R CA 1.278 57.434 56.100 0.093 0.000 0.936 165 R CB -0.518 29.834 30.300 0.087 0.000 0.839 165 R HN 0.051 nan 8.270 nan 0.000 0.429 166 M N -0.399 119.325 119.600 0.206 0.000 2.159 166 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 166 M C 2.215 178.708 176.300 0.322 0.000 1.063 166 M CA 1.825 57.319 55.300 0.324 0.000 1.110 166 M CB -1.398 31.378 32.600 0.293 0.000 1.374 166 M HN 0.444 nan 8.290 nan 0.000 0.411 167 G N 0.073 108.994 108.800 0.201 0.000 2.422 167 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 167 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 167 G C 1.255 176.212 174.900 0.096 0.000 1.146 167 G CA 1.284 46.469 45.100 0.142 0.000 0.769 167 G HN 0.452 nan 8.290 nan 0.000 0.547 168 D N 1.098 121.550 120.400 0.086 0.000 2.117 168 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 168 D C 2.670 179.002 176.300 0.053 0.000 0.987 168 D CA 1.431 55.455 54.000 0.039 0.000 0.829 168 D CB -0.459 40.351 40.800 0.017 0.000 0.961 168 D HN 0.223 nan 8.370 nan 0.000 0.460 169 A N -0.893 122.013 122.820 0.145 0.000 2.070 169 A HA 0.261 4.581 4.320 -0.000 0.000 0.220 169 A C 1.905 179.520 177.584 0.052 0.000 1.159 169 A CA 1.782 53.967 52.037 0.247 0.000 0.656 169 A CB -0.474 18.780 19.000 0.424 0.000 0.800 169 A HN 0.645 nan 8.150 nan 0.000 0.453 170 G N -3.211 105.544 108.800 -0.075 0.000 2.151 170 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.140 170 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.140 170 G C -0.215 174.434 174.900 -0.418 0.000 1.020 170 G CA -0.260 44.688 45.100 -0.253 0.000 0.688 170 G HN 0.278 nan 8.290 nan 0.000 0.500 171 F N 2.388 122.399 119.950 0.102 0.000 2.443 171 F HA 0.693 5.220 4.527 -0.000 0.000 0.335 171 F C 1.073 176.921 175.800 0.080 0.000 1.104 171 F CA -0.382 57.672 58.000 0.090 0.000 1.013 171 F CB 1.842 40.905 39.000 0.105 0.000 1.136 171 F HN 0.213 nan 8.300 nan 0.000 0.470 172 S N 2.272 118.119 115.700 0.245 0.000 2.645 172 S HA 0.355 4.824 4.470 -0.000 0.000 0.266 172 S C -2.094 172.611 174.600 0.175 0.000 1.258 172 S CA -1.059 57.239 58.200 0.164 0.000 0.990 172 S CB 1.342 64.615 63.200 0.121 0.000 0.967 172 S HN 0.370 nan 8.310 nan 0.000 0.556 173 P HA -0.064 nan 4.420 nan 0.000 0.216 173 P C 0.712 178.095 177.300 0.139 0.000 1.150 173 P CA 1.171 64.351 63.100 0.133 0.000 0.837 173 P CB -0.048 31.716 31.700 0.106 0.000 0.786 174 D N -0.343 120.129 120.400 0.121 0.000 2.104 174 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 174 D C 1.835 178.205 176.300 0.116 0.000 0.994 174 D CA 1.184 55.248 54.000 0.108 0.000 0.830 174 D CB -0.529 40.321 40.800 0.083 0.000 0.959 174 D HN 0.341 nan 8.370 nan 0.000 0.452 175 E N 0.265 120.550 120.200 0.142 0.000 2.153 175 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 175 E C 2.286 178.935 176.600 0.082 0.000 0.988 175 E CA 0.387 56.878 56.400 0.150 0.000 0.811 175 E CB 0.140 30.013 29.700 0.287 0.000 0.746 175 E HN 0.103 nan 8.360 nan 0.000 0.466 176 V N 1.054 121.032 119.914 0.106 0.000 2.295 176 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 176 V C 2.355 178.512 176.094 0.106 0.000 1.049 176 V CA 1.382 63.720 62.300 0.062 0.000 1.024 176 V CB -0.367 31.531 31.823 0.124 0.000 0.648 176 V HN 0.135 nan 8.190 nan 0.000 0.447 177 V N 0.340 120.361 119.914 0.179 0.000 2.343 177 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 177 V C 2.273 178.466 176.094 0.165 0.000 1.051 177 V CA 2.134 64.583 62.300 0.248 0.000 1.036 177 V CB -0.744 31.245 31.823 0.278 0.000 0.654 177 V HN 0.579 nan 8.190 nan 0.000 0.451 178 D N 0.005 120.471 120.400 0.111 0.000 2.117 178 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 178 D C 2.015 178.439 176.300 0.207 0.000 0.987 178 D CA 0.933 55.009 54.000 0.127 0.000 0.829 178 D CB -0.245 40.617 40.800 0.103 0.000 0.961 178 D HN 0.232 nan 8.370 nan 0.000 0.460 179 L N 0.587 121.866 121.223 0.093 0.000 2.131 179 L HA -0.044 4.295 4.340 -0.000 0.000 0.210 179 L C 2.180 179.069 176.870 0.033 0.000 1.092 179 L CA 0.924 55.789 54.840 0.041 0.000 0.759 179 L CB -0.839 41.075 42.059 -0.242 0.000 0.903 179 L HN 0.057 nan 8.230 nan 0.000 0.435 180 L N -0.931 120.284 121.223 -0.014 0.000 2.622 180 L HA -0.082 4.258 4.340 -0.000 0.000 0.233 180 L C 2.309 178.984 176.870 -0.324 0.000 1.156 180 L CA 0.448 55.209 54.840 -0.133 0.000 0.866 180 L CB -0.474 41.602 42.059 0.028 0.000 0.980 180 L HN 0.228 nan 8.230 nan 0.000 0.448 181 A N 0.153 122.889 122.820 -0.141 0.000 2.070 181 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 181 A C 1.653 178.933 177.584 -0.507 0.000 1.159 181 A CA 0.973 52.809 52.037 -0.334 0.000 0.656 181 A CB -0.407 18.468 19.000 -0.209 0.000 0.800 181 A HN 0.374 nan 8.150 nan 0.000 0.453 185 L N 2.560 123.678 121.223 -0.175 0.000 2.678 185 L HA 0.832 5.171 4.340 -0.000 0.000 0.250 185 L C -0.336 176.467 176.870 -0.112 0.000 1.455 185 L CA -0.022 54.766 54.840 -0.087 0.000 0.823 185 L CB 1.024 43.068 42.059 -0.025 0.000 1.107 185 L HN 0.309 nan 8.230 nan 0.000 0.514 186 A N 0.366 123.111 122.820 -0.125 0.000 2.587 186 A HA 0.925 5.244 4.320 -0.000 0.000 0.293 186 A C -0.556 176.967 177.584 -0.102 0.000 1.087 186 A CA -0.230 51.730 52.037 -0.127 0.000 0.692 186 A CB 2.160 21.053 19.000 -0.179 0.000 1.291 186 A HN 0.274 nan 8.150 nan 0.000 0.407 187 S N -0.191 115.432 115.700 -0.129 0.000 2.705 187 S HA 0.788 5.257 4.470 -0.000 0.000 0.280 187 S C -1.256 173.199 174.600 -0.242 0.000 1.174 187 S CA -0.422 57.683 58.200 -0.159 0.000 0.823 187 S CB 1.605 64.706 63.200 -0.166 0.000 1.162 187 S HN 1.790 nan 8.310 nan 0.000 0.487 188 Q N -0.435 119.153 119.800 -0.353 0.000 2.372 188 Q HA 0.689 5.029 4.340 -0.000 0.000 0.273 188 Q C -0.601 175.138 176.000 -0.434 0.000 1.078 188 Q CA -0.609 54.936 55.803 -0.430 0.000 0.806 188 Q CB 1.667 29.955 28.738 -0.749 0.000 1.332 188 Q HN 0.746 nan 8.270 nan 0.000 0.435 189 E N 1.657 121.629 120.200 -0.381 0.000 2.421 189 E HA 0.176 4.526 4.350 -0.000 0.000 0.209 189 E C 0.871 177.410 176.600 -0.102 0.000 0.871 189 E CA 0.505 56.627 56.400 -0.463 0.000 1.064 189 E CB 0.783 30.099 29.700 -0.639 0.000 1.075 189 E HN 0.864 nan 8.360 nan 0.000 0.513 190 G N 0.715 109.473 108.800 -0.069 0.000 2.921 190 G HA2 0.051 4.011 3.960 -0.000 0.000 0.213 190 G HA3 0.051 4.011 3.960 -0.000 0.000 0.213 190 G C 1.450 176.392 174.900 0.070 0.000 1.143 190 G CA -0.139 44.984 45.100 0.038 0.000 0.764 190 G HN -0.020 nan 8.290 nan 0.000 0.542 191 L N -0.237 120.988 121.223 0.005 0.000 2.179 191 L HA 0.197 4.537 4.340 -0.000 0.000 0.208 191 L C 0.694 177.682 176.870 0.197 0.000 1.096 191 L CA 0.515 55.433 54.840 0.130 0.000 0.779 191 L CB 0.150 42.260 42.059 0.085 0.000 0.922 191 L HN 0.138 nan 8.230 nan 0.000 0.443 192 N N -0.764 118.011 118.700 0.124 0.000 2.732 192 N HA 0.005 4.745 4.740 -0.000 0.000 0.247 192 N C 0.679 176.274 175.510 0.142 0.000 1.305 192 N CA 0.244 53.405 53.050 0.184 0.000 0.762 192 N CB 0.982 39.650 38.487 0.302 0.000 1.361 192 N HN -0.023 nan 8.380 nan 0.000 0.545 193 S N 0.820 116.611 115.700 0.151 0.000 2.469 193 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 193 S C 1.774 176.481 174.600 0.177 0.000 0.998 193 S CA 0.972 59.290 58.200 0.196 0.000 0.957 193 S CB -0.038 63.259 63.200 0.163 0.000 0.764 193 S HN 0.461 nan 8.310 nan 0.000 0.514 194 A N 2.065 124.968 122.820 0.138 0.000 2.015 194 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 194 A C 1.616 179.278 177.584 0.131 0.000 1.163 194 A CA 0.946 53.051 52.037 0.113 0.000 0.646 194 A CB -0.671 18.386 19.000 0.096 0.000 0.806 194 A HN 0.935 nan 8.150 nan 0.000 0.448 195 I N -4.519 116.145 120.570 0.157 0.000 2.997 195 I HA 0.446 4.616 4.170 -0.000 0.000 0.329 195 I C -0.251 175.962 176.117 0.159 0.000 1.367 195 I CA -0.924 60.469 61.300 0.155 0.000 0.902 195 I CB -0.084 38.011 38.000 0.158 0.000 2.104 195 I HN 0.051 nan 8.210 nan 0.000 0.581 196 F N 4.277 124.236 119.950 0.016 0.000 2.602 196 F HA 0.196 4.723 4.527 -0.000 0.000 0.385 196 F C 1.438 177.230 175.800 -0.013 0.000 1.063 196 F CA 0.594 58.590 58.000 -0.008 0.000 1.233 196 F CB 0.186 39.187 39.000 0.000 0.000 1.067 196 F HN 0.490 nan 8.300 nan 0.000 0.564 197 R N 1.763 122.041 120.500 -0.370 0.000 3.878 197 R HA -0.184 4.156 4.340 -0.000 0.000 0.330 197 R C -0.133 176.106 176.300 -0.101 0.000 1.186 197 R CA 0.641 56.572 56.100 -0.282 0.000 0.885 197 R CB -2.305 27.870 30.300 -0.209 0.000 1.377 197 R HN 0.706 nan 8.270 nan 0.000 0.523 198 S N 0.562 116.224 115.700 -0.062 0.000 2.516 198 S HA 0.356 4.825 4.470 -0.000 0.000 0.282 198 S C -1.965 172.635 174.600 0.000 0.000 1.286 198 S CA -1.140 57.076 58.200 0.026 0.000 1.066 198 S CB 1.141 64.406 63.200 0.107 0.000 0.884 198 S HN -0.061 nan 8.310 nan 0.000 0.491 199 P HA 0.212 nan 4.420 nan 0.000 0.274 199 P C 0.312 177.670 177.300 0.097 0.000 1.237 199 P CA -0.655 62.467 63.100 0.037 0.000 0.793 199 P CB 0.429 32.160 31.700 0.051 0.000 0.977 200 L N 0.368 121.643 121.223 0.085 0.000 2.509 200 L HA 0.191 4.531 4.340 -0.000 0.000 0.222 200 L C 0.733 177.728 176.870 0.209 0.000 1.123 200 L CA 1.433 56.377 54.840 0.172 0.000 0.856 200 L CB -1.123 41.020 42.059 0.140 0.000 0.985 200 L HN 0.480 nan 8.230 nan 0.000 0.456 201 D N -3.997 116.494 120.400 0.151 0.000 2.596 201 D HA 0.100 4.740 4.640 -0.000 0.000 0.262 201 D C 0.651 177.043 176.300 0.153 0.000 1.210 201 D CA 0.159 54.257 54.000 0.163 0.000 0.873 201 D CB 0.587 41.489 40.800 0.170 0.000 1.408 201 D HN -0.144 nan 8.370 nan 0.000 0.441 202 S N -1.048 114.764 115.700 0.188 0.000 2.547 202 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 202 S C 0.868 175.510 174.600 0.071 0.000 0.980 202 S CA 0.922 59.213 58.200 0.151 0.000 0.941 202 S CB -0.964 62.318 63.200 0.136 0.000 0.763 202 S HN 0.781 nan 8.310 nan 0.000 0.532 203 T N -1.059 113.527 114.554 0.053 0.000 3.410 203 T HA 0.429 4.779 4.350 -0.000 0.000 0.328 203 T C -2.204 172.499 174.700 0.004 0.000 1.567 203 T CA -1.524 60.588 62.100 0.020 0.000 1.626 203 T CB 1.526 70.399 68.868 0.009 0.000 0.939 203 T HN 0.023 nan 8.240 nan 0.000 0.656 204 P HA -0.032 nan 4.420 nan 0.000 0.234 204 P C 0.663 177.950 177.300 -0.022 0.000 1.167 204 P CA 0.714 63.804 63.100 -0.017 0.000 0.763 204 P CB 0.275 31.967 31.700 -0.014 0.000 0.835 205 Q N -0.505 119.287 119.800 -0.013 0.000 2.179 205 Q HA 0.232 4.572 4.340 -0.000 0.000 0.213 205 Q C -0.426 175.571 176.000 -0.004 0.000 0.833 205 Q CA -0.027 55.767 55.803 -0.016 0.000 0.990 205 Q CB 1.227 29.955 28.738 -0.018 0.000 1.132 205 Q HN 0.062 nan 8.270 nan 0.000 0.493 206 V N 1.108 121.024 119.914 0.003 0.000 2.525 206 V HA 0.242 4.362 4.120 -0.000 0.000 0.299 206 V C -0.941 175.171 176.094 0.031 0.000 1.034 206 V CA -0.836 61.476 62.300 0.020 0.000 0.863 206 V CB 1.388 33.214 31.823 0.005 0.000 0.999 206 V HN 0.178 nan 8.190 nan 0.000 0.423 207 F N 6.710 126.608 119.950 -0.087 0.000 2.464 207 F HA 0.501 5.028 4.527 -0.000 0.000 0.353 207 F C 0.183 175.936 175.800 -0.080 0.000 1.191 207 F CA -0.250 57.680 58.000 -0.118 0.000 1.147 207 F CB -0.188 38.726 39.000 -0.143 0.000 1.294 207 F HN 0.757 nan 8.300 nan 0.000 0.583 208 D N 0.858 121.051 120.400 -0.344 0.000 2.610 208 D HA 0.181 4.821 4.640 -0.000 0.000 0.271 208 D C 0.549 176.713 176.300 -0.228 0.000 1.174 208 D CA -0.369 53.491 54.000 -0.234 0.000 0.949 208 D CB 0.711 41.459 40.800 -0.086 0.000 1.430 208 D HN 0.150 nan 8.370 nan 0.000 0.467 209 T N -2.788 111.706 114.554 -0.101 0.000 3.163 209 T HA -0.109 4.241 4.350 -0.000 0.000 0.260 209 T C 1.203 175.947 174.700 0.074 0.000 1.156 209 T CA 0.499 62.611 62.100 0.021 0.000 1.072 209 T CB -0.198 68.665 68.868 -0.008 0.000 0.937 209 T HN 0.216 nan 8.240 nan 0.000 0.528 210 Q N 0.633 120.452 119.800 0.032 0.000 2.173 210 Q HA -0.119 4.221 4.340 -0.000 0.000 0.208 210 Q C 1.723 177.772 176.000 0.082 0.000 0.989 210 Q CA 1.424 57.268 55.803 0.068 0.000 0.872 210 Q CB -0.830 27.946 28.738 0.064 0.000 0.909 210 Q HN 0.725 nan 8.270 nan 0.000 0.420 211 F N 0.327 120.196 119.950 -0.134 0.000 2.095 211 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 211 F C 1.819 177.507 175.800 -0.186 0.000 1.104 211 F CA 1.387 59.252 58.000 -0.226 0.000 1.232 211 F CB -0.520 38.199 39.000 -0.468 0.000 0.987 211 F HN 0.022 nan 8.300 nan 0.000 0.475 212 Y N 0.163 120.299 120.300 -0.273 0.000 2.242 212 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 212 Y C 2.443 178.355 175.900 0.020 0.000 1.137 212 Y CA 1.657 59.535 58.100 -0.370 0.000 1.181 212 Y CB -0.676 37.493 38.460 -0.485 0.000 0.989 212 Y HN 0.088 nan 8.280 nan 0.000 0.527 213 I N -0.075 120.598 120.570 0.171 0.000 2.193 213 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 213 I C 2.060 178.244 176.117 0.111 0.000 1.084 213 I CA 1.477 62.898 61.300 0.200 0.000 1.365 213 I CB -0.372 37.735 38.000 0.178 0.000 1.064 213 I HN 0.212 nan 8.210 nan 0.000 0.410 214 E N 0.342 120.573 120.200 0.052 0.000 2.153 214 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 214 E C 2.014 178.545 176.600 -0.115 0.000 0.988 214 E CA 1.892 58.283 56.400 -0.016 0.000 0.811 214 E CB -0.201 29.513 29.700 0.023 0.000 0.746 214 E HN 0.603 nan 8.360 nan 0.000 0.466 215 T N -0.901 113.573 114.554 -0.133 0.000 3.035 215 T HA 0.006 4.355 4.350 -0.000 0.000 0.268 215 T C 1.741 176.352 174.700 -0.148 0.000 1.109 215 T CA 0.402 62.398 62.100 -0.174 0.000 1.119 215 T CB -0.023 68.696 68.868 -0.247 0.000 0.900 215 T HN 0.064 nan 8.240 nan 0.000 0.503 216 L N -0.046 121.143 121.223 -0.057 0.000 2.567 216 L HA 0.396 4.735 4.340 -0.000 0.000 0.225 216 L C 0.704 177.500 176.870 -0.124 0.000 1.119 216 L CA -0.110 54.679 54.840 -0.085 0.000 0.871 216 L CB -0.082 41.995 42.059 0.030 0.000 1.036 216 L HN 0.247 nan 8.230 nan 0.000 0.459 217 L N 0.238 121.390 121.223 -0.118 0.000 2.464 217 L HA 0.096 4.436 4.340 -0.000 0.000 0.264 217 L C 0.586 177.373 176.870 -0.138 0.000 1.199 217 L CA -0.243 54.524 54.840 -0.122 0.000 0.818 217 L CB 0.323 42.321 42.059 -0.102 0.000 1.102 217 L HN -0.000 nan 8.230 nan 0.000 0.473 218 K N 0.968 121.298 120.400 -0.117 0.000 2.451 218 K HA 0.132 4.451 4.320 -0.000 0.000 0.280 218 K C 0.260 176.786 176.600 -0.122 0.000 1.020 218 K CA -0.160 56.061 56.287 -0.111 0.000 1.008 218 K CB 0.390 32.839 32.500 -0.085 0.000 0.917 218 K HN 0.754 nan 8.250 nan 0.000 0.478 219 G N 1.085 109.807 108.800 -0.129 0.000 2.364 219 G HA2 0.176 4.136 3.960 -0.000 0.000 0.267 219 G HA3 0.176 4.136 3.960 -0.000 0.000 0.267 219 G C 0.685 175.521 174.900 -0.106 0.000 1.233 219 G CA -0.361 44.655 45.100 -0.139 0.000 0.885 219 G HN 0.727 nan 8.290 nan 0.000 0.490 220 T N -1.597 112.898 114.554 -0.097 0.000 3.046 220 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 220 T C 0.676 175.346 174.700 -0.050 0.000 0.920 220 T CA 0.146 62.209 62.100 -0.062 0.000 0.874 220 T CB 0.621 69.466 68.868 -0.037 0.000 1.214 220 T HN 0.409 nan 8.240 nan 0.000 0.536 221 T N 2.106 116.620 114.554 -0.066 0.000 2.863 221 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 221 T C -1.360 173.303 174.700 -0.061 0.000 1.009 221 T CA -0.635 61.438 62.100 -0.044 0.000 0.989 221 T CB 2.492 71.350 68.868 -0.016 0.000 1.004 221 T HN 0.260 nan 8.240 nan 0.000 0.455 222 Q N 3.430 123.208 119.800 -0.037 0.000 2.425 222 Q HA 0.268 4.608 4.340 -0.000 0.000 0.254 222 Q C -1.640 174.357 176.000 -0.005 0.000 1.032 222 Q CA -2.303 53.477 55.803 -0.038 0.000 0.798 222 Q CB 1.182 29.905 28.738 -0.026 0.000 1.210 222 Q HN 0.337 nan 8.270 nan 0.000 0.491 223 P HA -0.003 nan 4.420 nan 0.000 0.223 223 P C 0.354 177.692 177.300 0.064 0.000 1.151 223 P CA 0.533 63.660 63.100 0.046 0.000 0.787 223 P CB 0.440 32.181 31.700 0.068 0.000 0.788 224 G N 0.094 108.933 108.800 0.064 0.000 2.667 224 G HA2 0.407 4.367 3.960 -0.000 0.000 0.310 224 G HA3 0.407 4.367 3.960 -0.000 0.000 0.310 224 G C -2.030 172.903 174.900 0.055 0.000 1.259 224 G CA -1.369 43.776 45.100 0.077 0.000 1.019 224 G HN -0.198 nan 8.290 nan 0.000 0.496 225 P HA -0.002 nan 4.420 nan 0.000 0.218 225 P C 0.652 177.976 177.300 0.040 0.000 1.148 225 P CA 1.550 64.677 63.100 0.044 0.000 0.822 225 P CB 0.219 31.947 31.700 0.047 0.000 0.784 226 S N -3.142 112.587 115.700 0.049 0.000 2.656 226 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 226 S C -1.312 173.318 174.600 0.049 0.000 1.168 226 S CA -0.962 57.264 58.200 0.043 0.000 0.817 226 S CB 0.541 63.769 63.200 0.048 0.000 1.146 226 S HN -0.251 nan 8.310 nan 0.000 0.475 227 L N 2.160 123.405 121.223 0.037 0.000 2.290 227 L HA 0.669 5.008 4.340 -0.000 0.000 0.284 227 L C 1.063 177.981 176.870 0.080 0.000 1.078 227 L CA 0.512 55.368 54.840 0.027 0.000 0.815 227 L CB 0.551 42.607 42.059 -0.005 0.000 1.162 227 L HN 1.106 nan 8.230 nan 0.000 0.435 228 G N 2.745 111.623 108.800 0.130 0.000 2.510 228 G HA2 0.168 4.128 3.960 -0.000 0.000 0.280 228 G HA3 0.168 4.128 3.960 -0.000 0.000 0.280 228 G C -0.620 174.420 174.900 0.234 0.000 1.386 228 G CA -0.505 44.721 45.100 0.210 0.000 1.047 228 G HN 0.383 nan 8.290 nan 0.000 0.527 229 F N 0.937 120.965 119.950 0.131 0.000 2.538 229 F HA 0.387 4.914 4.527 -0.000 0.000 0.371 229 F C 1.098 176.984 175.800 0.144 0.000 1.087 229 F CA -0.198 57.868 58.000 0.109 0.000 1.250 229 F CB 0.438 39.496 39.000 0.096 0.000 1.110 229 F HN 1.149 nan 8.300 nan 0.000 0.570 230 A N 3.594 126.060 122.820 -0.590 0.000 2.832 230 A HA -0.303 4.017 4.320 -0.000 0.000 0.280 230 A C 0.498 177.951 177.584 -0.218 0.000 1.464 230 A CA 1.201 52.913 52.037 -0.541 0.000 0.804 230 A CB -2.471 16.015 19.000 -0.856 0.000 1.020 230 A HN 0.869 nan 8.150 nan 0.000 0.563 231 E N 0.264 120.362 120.200 -0.169 0.000 2.175 231 E HA 0.464 4.813 4.350 -0.000 0.000 0.278 231 E C 0.038 176.455 176.600 -0.305 0.000 0.969 231 E CA -0.652 55.536 56.400 -0.353 0.000 0.796 231 E CB 0.582 30.084 29.700 -0.331 0.000 1.104 231 E HN 0.452 nan 8.360 nan 0.000 0.395 232 E N 2.547 122.525 120.200 -0.370 0.000 2.264 232 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 232 E C -0.504 175.931 176.600 -0.275 0.000 0.961 232 E CA -0.991 55.254 56.400 -0.258 0.000 0.834 232 E CB 1.022 30.589 29.700 -0.221 0.000 1.230 232 E HN 0.400 nan 8.360 nan 0.000 0.412 233 L N 1.379 122.483 121.223 -0.198 0.000 2.426 233 L HA 0.084 4.424 4.340 -0.000 0.000 0.271 233 L C 0.846 177.594 176.870 -0.203 0.000 1.169 233 L CA 0.426 55.161 54.840 -0.175 0.000 0.836 233 L CB 0.291 42.274 42.059 -0.127 0.000 1.112 233 L HN 0.573 nan 8.230 nan 0.000 0.465 234 S N 4.754 120.331 115.700 -0.205 0.000 2.768 234 S HA 0.639 5.108 4.470 -0.000 0.000 0.300 234 S C -2.048 172.388 174.600 -0.273 0.000 1.122 234 S CA -0.983 57.068 58.200 -0.249 0.000 0.995 234 S CB 1.560 64.615 63.200 -0.242 0.000 1.195 234 S HN 0.571 nan 8.310 nan 0.000 0.547 235 P HA 0.254 nan 4.420 nan 0.000 0.245 235 P C -0.466 176.654 177.300 -0.301 0.000 1.203 235 P CA 0.320 63.145 63.100 -0.459 0.000 0.792 235 P CB -0.366 30.972 31.700 -0.604 0.000 0.997 236 F N -3.756 116.187 119.950 -0.011 0.000 2.741 236 F HA 0.620 5.146 4.527 -0.000 0.000 0.311 236 F C -3.149 172.655 175.800 0.007 0.000 1.149 236 F CA -3.280 54.719 58.000 -0.002 0.000 0.930 236 F CB -0.359 38.642 39.000 0.002 0.000 1.312 236 F HN -0.453 nan 8.300 nan 0.000 0.450 237 P HA 0.236 nan 4.420 nan 0.000 0.266 237 P C 0.794 178.202 177.300 0.180 0.000 1.193 237 P CA 2.042 65.235 63.100 0.154 0.000 0.770 237 P CB 0.738 32.505 31.700 0.112 0.000 0.836 238 G N 1.329 110.210 108.800 0.135 0.000 2.347 238 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.247 238 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.247 238 G C 0.252 175.246 174.900 0.156 0.000 1.037 238 G CA 0.247 45.430 45.100 0.138 0.000 0.622 238 G HN 0.650 nan 8.290 nan 0.000 0.521 239 E N 0.134 120.432 120.200 0.163 0.000 2.259 239 E HA 0.577 4.927 4.350 -0.000 0.000 0.281 239 E C -0.680 175.988 176.600 0.113 0.000 1.027 239 E CA -1.022 55.454 56.400 0.126 0.000 0.838 239 E CB 0.308 30.019 29.700 0.019 0.000 1.066 239 E HN 0.244 nan 8.360 nan 0.000 0.401 240 F N 4.220 124.167 119.950 -0.005 0.000 2.422 240 F HA 0.423 4.950 4.527 -0.000 0.000 0.333 240 F C -0.465 175.322 175.800 -0.022 0.000 1.095 240 F CA -0.783 57.209 58.000 -0.013 0.000 1.038 240 F CB 1.071 40.072 39.000 0.001 0.000 1.156 240 F HN 0.392 nan 8.300 nan 0.000 0.483 241 R N 8.158 128.422 120.500 -0.393 0.000 2.439 241 R HA 0.469 4.809 4.340 -0.000 0.000 0.310 241 R C -0.983 175.124 176.300 -0.322 0.000 0.955 241 R CA -0.882 55.096 56.100 -0.204 0.000 0.853 241 R CB 1.252 31.412 30.300 -0.234 0.000 1.171 241 R HN 0.927 nan 8.270 nan 0.000 0.449 242 M N 3.146 122.785 119.600 0.066 0.000 2.314 242 M HA 0.342 4.821 4.480 -0.000 0.000 0.342 242 M C 0.789 177.072 176.300 -0.029 0.000 1.171 242 M CA -0.372 54.986 55.300 0.097 0.000 1.098 242 M CB 1.904 34.694 32.600 0.317 0.000 1.559 242 M HN 0.673 nan 8.290 nan 0.000 0.459 243 R N 1.465 121.911 120.500 -0.091 0.000 2.096 243 R HA -0.160 4.179 4.340 -0.000 0.000 0.240 243 R C 2.069 178.324 176.300 -0.075 0.000 1.139 243 R CA 2.848 58.883 56.100 -0.109 0.000 0.952 243 R CB -0.358 29.860 30.300 -0.137 0.000 0.854 243 R HN 1.049 nan 8.270 nan 0.000 0.436 244 S N 0.517 116.198 115.700 -0.031 0.000 2.370 244 S HA -0.167 4.302 4.470 -0.000 0.000 0.226 244 S C 1.460 176.059 174.600 -0.002 0.000 1.033 244 S CA 1.541 59.742 58.200 0.001 0.000 1.011 244 S CB -0.420 62.814 63.200 0.056 0.000 0.852 244 S HN 0.338 nan 8.310 nan 0.000 0.457 245 D N 2.491 122.924 120.400 0.055 0.000 2.097 245 D HA 0.059 4.698 4.640 -0.000 0.000 0.195 245 D C 2.341 178.494 176.300 -0.245 0.000 0.989 245 D CA 1.494 55.540 54.000 0.076 0.000 0.827 245 D CB -0.785 40.204 40.800 0.315 0.000 0.966 245 D HN 0.533 nan 8.370 nan 0.000 0.456 246 A N 0.639 123.342 122.820 -0.195 0.000 1.933 246 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 246 A C 2.398 179.799 177.584 -0.305 0.000 1.175 246 A CA 0.950 52.826 52.037 -0.269 0.000 0.628 246 A CB -0.701 18.180 19.000 -0.197 0.000 0.814 246 A HN 0.205 nan 8.150 nan 0.000 0.444 247 L N -1.007 120.079 121.223 -0.229 0.000 2.072 247 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 247 L C 2.478 179.197 176.870 -0.252 0.000 1.079 247 L CA 0.835 55.556 54.840 -0.197 0.000 0.752 247 L CB -0.480 41.509 42.059 -0.116 0.000 0.906 247 L HN 0.343 nan 8.230 nan 0.000 0.436 248 L N -0.294 120.750 121.223 -0.298 0.000 2.141 248 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 248 L C 2.812 179.303 176.870 -0.631 0.000 1.094 248 L CA 0.972 55.629 54.840 -0.304 0.000 0.763 248 L CB -0.643 41.361 42.059 -0.093 0.000 0.908 248 L HN 0.225 nan 8.230 nan 0.000 0.437 249 A N 0.197 122.298 122.820 -1.197 0.000 1.969 249 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 249 A C 2.314 179.531 177.584 -0.613 0.000 1.169 249 A CA 1.419 52.550 52.037 -1.510 0.000 0.635 249 A CB -0.288 17.845 19.000 -1.446 0.000 0.810 249 A HN 0.392 nan 8.150 nan 0.000 0.445 250 R N -0.771 119.482 120.500 -0.412 0.000 2.308 250 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 250 R C 0.047 176.261 176.300 -0.142 0.000 0.898 250 R CA -0.066 55.898 56.100 -0.227 0.000 1.046 250 R CB 0.181 30.359 30.300 -0.202 0.000 1.026 250 R HN 0.455 nan 8.270 nan 0.000 0.512 251 D N 0.890 121.208 120.400 -0.137 0.000 2.414 251 D HA -0.052 4.587 4.640 -0.000 0.000 0.242 251 D C 0.981 177.260 176.300 -0.036 0.000 1.129 251 D CA 0.262 54.218 54.000 -0.072 0.000 0.885 251 D CB 1.273 42.039 40.800 -0.056 0.000 1.198 251 D HN 0.107 nan 8.370 nan 0.000 0.437 252 S N 3.683 119.372 115.700 -0.019 0.000 2.447 252 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 252 S C 1.566 176.177 174.600 0.017 0.000 1.006 252 S CA 0.648 58.847 58.200 -0.000 0.000 0.957 252 S CB 0.080 63.279 63.200 -0.001 0.000 0.773 252 S HN 0.476 nan 8.310 nan 0.000 0.507 253 R N 1.035 121.549 120.500 0.022 0.000 2.200 253 R HA 0.133 4.473 4.340 -0.000 0.000 0.208 253 R C 2.018 178.355 176.300 0.062 0.000 1.033 253 R CA 1.383 57.507 56.100 0.040 0.000 1.000 253 R CB -0.201 30.125 30.300 0.042 0.000 0.906 253 R HN 0.755 nan 8.270 nan 0.000 0.462 254 T N -4.614 109.980 114.554 0.066 0.000 3.016 254 T HA 0.363 4.713 4.350 -0.000 0.000 0.271 254 T C 1.729 176.517 174.700 0.147 0.000 0.968 254 T CA 0.165 62.337 62.100 0.120 0.000 0.891 254 T CB 0.597 69.553 68.868 0.147 0.000 1.149 254 T HN 0.066 nan 8.240 nan 0.000 0.524 255 A N 1.047 123.913 122.820 0.077 0.000 1.933 255 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 255 A C 2.460 180.128 177.584 0.140 0.000 1.175 255 A CA 1.525 53.610 52.037 0.079 0.000 0.628 255 A CB -1.397 17.611 19.000 0.014 0.000 0.814 255 A HN 0.684 nan 8.150 nan 0.000 0.444 256 c N -1.456 117.206 118.600 0.103 0.000 2.440 256 c HA 0.010 4.580 4.570 -0.000 0.000 0.278 256 c C 2.759 176.900 174.090 0.084 0.000 1.295 256 c CA 1.223 57.603 56.329 0.085 0.000 1.738 256 c CB -1.149 41.394 42.510 0.054 0.000 1.987 256 c HN 0.716 nan 8.230 nan 0.000 0.492 257 R N 0.313 120.875 120.500 0.103 0.000 2.075 257 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 257 R C 2.192 178.528 176.300 0.060 0.000 1.126 257 R CA 1.451 57.591 56.100 0.067 0.000 0.963 257 R CB -0.864 29.490 30.300 0.090 0.000 0.858 257 R HN 0.722 nan 8.270 nan 0.000 0.435 258 W N 1.497 122.787 121.300 -0.017 0.000 2.338 258 W HA -0.221 4.439 4.660 -0.000 0.000 0.304 258 W C 1.770 178.259 176.519 -0.051 0.000 1.212 258 W CA 2.042 59.392 57.345 0.008 0.000 1.264 258 W CB -0.418 29.108 29.460 0.111 0.000 1.142 258 W HN 0.369 nan 8.180 nan 0.000 0.512 259 Q N 0.372 120.330 119.800 0.263 0.000 2.084 259 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 259 Q C 2.368 178.329 176.000 -0.066 0.000 0.978 259 Q CA 2.764 58.661 55.803 0.156 0.000 0.844 259 Q CB -0.387 28.448 28.738 0.162 0.000 0.898 259 Q HN 0.194 nan 8.270 nan 0.000 0.426 260 S N -0.665 114.981 115.700 -0.089 0.000 2.507 260 S HA -0.066 4.403 4.470 -0.000 0.000 0.235 260 S C 1.649 176.105 174.600 -0.240 0.000 0.988 260 S CA 0.634 58.741 58.200 -0.154 0.000 0.944 260 S CB -0.016 63.120 63.200 -0.107 0.000 0.762 260 S HN 0.329 nan 8.310 nan 0.000 0.526 261 M N 2.357 121.731 119.600 -0.376 0.000 2.556 261 M HA 0.074 4.554 4.480 -0.000 0.000 0.245 261 M C 2.090 178.144 176.300 -0.410 0.000 1.128 261 M CA 1.187 56.126 55.300 -0.602 0.000 1.069 261 M CB -1.300 30.402 32.600 -1.497 0.000 1.469 261 M HN 0.695 nan 8.290 nan 0.000 0.494 262 T N -1.763 112.643 114.554 -0.247 0.000 2.857 262 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 262 T C 1.878 176.508 174.700 -0.117 0.000 1.048 262 T CA 1.600 63.634 62.100 -0.110 0.000 1.139 262 T CB -0.436 68.385 68.868 -0.078 0.000 0.874 262 T HN 0.407 nan 8.240 nan 0.000 0.455 263 S N 0.562 116.160 115.700 -0.170 0.000 2.478 263 S HA 0.238 4.708 4.470 -0.000 0.000 0.222 263 S C 1.025 175.568 174.600 -0.095 0.000 1.008 263 S CA -0.008 58.112 58.200 -0.134 0.000 0.928 263 S CB -0.068 63.033 63.200 -0.166 0.000 0.781 263 S HN 0.500 nan 8.310 nan 0.000 0.518 264 S N 0.858 116.497 115.700 -0.102 0.000 2.756 264 S HA 0.424 4.894 4.470 -0.000 0.000 0.303 264 S C 0.300 174.858 174.600 -0.070 0.000 1.135 264 S CA -0.831 57.325 58.200 -0.074 0.000 1.066 264 S CB 0.731 63.890 63.200 -0.069 0.000 1.008 264 S HN 0.189 nan 8.310 nan 0.000 0.482 265 N N 3.585 122.255 118.700 -0.049 0.000 2.149 265 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 265 N C 1.600 177.109 175.510 -0.002 0.000 1.019 265 N CA 1.318 54.344 53.050 -0.039 0.000 0.857 265 N CB -0.212 38.265 38.487 -0.017 0.000 0.997 265 N HN 0.892 nan 8.380 nan 0.000 0.426 266 E N 0.961 121.161 120.200 0.001 0.000 2.038 266 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 266 E C 1.802 178.412 176.600 0.016 0.000 1.000 266 E CA 1.107 57.518 56.400 0.017 0.000 0.803 266 E CB 0.076 29.778 29.700 0.004 0.000 0.750 266 E HN 0.012 nan 8.360 nan 0.000 0.448 267 V N 1.510 121.416 119.914 -0.014 0.000 2.407 267 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 267 V C 2.483 178.565 176.094 -0.020 0.000 1.055 267 V CA 1.909 64.195 62.300 -0.023 0.000 1.049 267 V CB -0.437 31.353 31.823 -0.055 0.000 0.662 267 V HN 0.433 nan 8.190 nan 0.000 0.455 268 M N 0.171 119.746 119.600 -0.041 0.000 2.067 268 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 268 M C 2.138 178.512 176.300 0.124 0.000 1.069 268 M CA 2.456 57.730 55.300 -0.044 0.000 1.117 268 M CB -0.716 31.809 32.600 -0.126 0.000 1.334 268 M HN 0.383 nan 8.290 nan 0.000 0.407 269 G N -0.181 108.737 108.800 0.197 0.000 2.469 269 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 269 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 269 G C 1.253 176.282 174.900 0.215 0.000 1.150 269 G CA 1.071 46.366 45.100 0.326 0.000 0.763 269 G HN 0.636 nan 8.290 nan 0.000 0.561 270 Q N -0.130 119.741 119.800 0.119 0.000 2.061 270 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 270 Q C 2.834 178.883 176.000 0.083 0.000 0.984 270 Q CA 1.408 57.257 55.803 0.076 0.000 0.846 270 Q CB -0.186 28.576 28.738 0.041 0.000 0.902 270 Q HN 0.417 nan 8.270 nan 0.000 0.421 271 R N -0.511 120.044 120.500 0.092 0.000 2.075 271 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 271 R C 2.149 178.531 176.300 0.137 0.000 1.126 271 R CA 1.511 57.663 56.100 0.087 0.000 0.963 271 R CB -0.395 29.939 30.300 0.056 0.000 0.858 271 R HN 0.346 nan 8.270 nan 0.000 0.435 272 Y N 1.471 121.812 120.300 0.068 0.000 2.163 272 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 272 Y C 2.610 178.530 175.900 0.034 0.000 1.136 272 Y CA 1.460 59.611 58.100 0.084 0.000 1.147 272 Y CB -0.004 38.593 38.460 0.227 0.000 0.987 272 Y HN -0.113 nan 8.280 nan 0.000 0.509 273 R N 0.481 120.986 120.500 0.008 0.000 2.091 273 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 273 R C 2.317 178.549 176.300 -0.114 0.000 1.136 273 R CA 1.411 57.440 56.100 -0.118 0.000 0.959 273 R CB -0.608 29.680 30.300 -0.020 0.000 0.856 273 R HN 0.483 nan 8.270 nan 0.000 0.437 274 A N 0.623 123.421 122.820 -0.038 0.000 1.902 274 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 274 A C 2.341 179.921 177.584 -0.007 0.000 1.181 274 A CA 1.721 53.750 52.037 -0.014 0.000 0.623 274 A CB -0.724 18.286 19.000 0.017 0.000 0.818 274 A HN 0.544 nan 8.150 nan 0.000 0.443 275 A N -1.076 121.735 122.820 -0.015 0.000 1.930 275 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 275 A C 2.171 179.740 177.584 -0.025 0.000 1.175 275 A CA 1.800 53.858 52.037 0.036 0.000 0.627 275 A CB -0.450 18.556 19.000 0.010 0.000 0.815 275 A HN 0.420 nan 8.150 nan 0.000 0.443 276 M N -0.276 119.189 119.600 -0.224 0.000 2.117 276 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 276 M C 2.534 178.783 176.300 -0.086 0.000 1.065 276 M CA 1.568 56.724 55.300 -0.240 0.000 1.114 276 M CB -1.532 30.780 32.600 -0.480 0.000 1.361 276 M HN 0.485 nan 8.290 nan 0.000 0.408 277 A N 0.241 123.015 122.820 -0.077 0.000 1.948 277 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 277 A C 2.319 179.905 177.584 0.004 0.000 1.177 277 A CA 2.247 54.261 52.037 -0.038 0.000 0.636 277 A CB -0.716 18.262 19.000 -0.037 0.000 0.815 277 A HN 0.535 nan 8.150 nan 0.000 0.449 278 K N -1.120 119.310 120.400 0.050 0.000 2.103 278 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 278 K C 2.050 178.738 176.600 0.147 0.000 1.052 278 K CA 1.476 57.813 56.287 0.085 0.000 0.945 278 K CB -0.203 32.380 32.500 0.137 0.000 0.722 278 K HN 0.508 nan 8.250 nan 0.000 0.443 279 M N 0.704 120.455 119.600 0.253 0.000 2.349 279 M HA -0.092 4.387 4.480 -0.000 0.000 0.266 279 M C 1.642 178.031 176.300 0.149 0.000 1.076 279 M CA 1.435 56.930 55.300 0.324 0.000 1.126 279 M CB 0.088 32.854 32.600 0.276 0.000 1.392 279 M HN 0.220 nan 8.290 nan 0.000 0.440 280 S N -0.270 115.473 115.700 0.072 0.000 2.474 280 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 280 S C 1.149 175.758 174.600 0.015 0.000 0.997 280 S CA 0.817 59.036 58.200 0.031 0.000 0.949 280 S CB -0.805 62.389 63.200 -0.009 0.000 0.766 280 S HN 0.538 nan 8.310 nan 0.000 0.517 281 V N -1.607 118.324 119.914 0.028 0.000 3.176 281 V HA 0.497 4.617 4.120 -0.000 0.000 0.332 281 V C 0.106 176.232 176.094 0.054 0.000 1.414 281 V CA -0.719 61.620 62.300 0.066 0.000 1.133 281 V CB -0.696 31.140 31.823 0.021 0.000 1.088 281 V HN 0.346 nan 8.190 nan 0.000 0.473 282 L N 2.715 123.896 121.223 -0.070 0.000 2.513 282 L HA 0.523 4.862 4.340 -0.000 0.000 0.272 282 L C 1.521 178.082 176.870 -0.515 0.000 1.187 282 L CA 1.383 55.927 54.840 -0.495 0.000 0.895 282 L CB 0.370 42.116 42.059 -0.522 0.000 1.147 282 L HN 0.606 nan 8.230 nan 0.000 0.483 283 G N 2.625 110.958 108.800 -0.778 0.000 2.194 283 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 283 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 283 G C -0.147 174.307 174.900 -0.743 0.000 0.987 283 G CA -0.412 44.350 45.100 -0.564 0.000 0.635 283 G HN 0.452 nan 8.290 nan 0.000 0.520 284 F N 0.072 119.961 119.950 -0.103 0.000 2.640 284 F HA 0.669 5.195 4.527 -0.000 0.000 0.324 284 F C -0.376 175.395 175.800 -0.049 0.000 1.077 284 F CA -1.099 56.874 58.000 -0.045 0.000 0.965 284 F CB 1.531 40.507 39.000 -0.041 0.000 1.351 284 F HN -0.081 nan 8.300 nan 0.000 0.487 285 D N 0.765 121.268 120.400 0.172 0.000 2.329 285 D HA 0.227 4.867 4.640 -0.000 0.000 0.232 285 D C 0.904 177.244 176.300 0.067 0.000 1.088 285 D CA -0.561 53.487 54.000 0.081 0.000 0.835 285 D CB 1.197 42.032 40.800 0.058 0.000 1.078 285 D HN 0.660 nan 8.370 nan 0.000 0.495 286 R N 3.471 123.989 120.500 0.029 0.000 2.120 286 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 286 R C 1.007 177.297 176.300 -0.017 0.000 1.123 286 R CA 1.104 57.200 56.100 -0.007 0.000 0.975 286 R CB -0.601 29.685 30.300 -0.023 0.000 0.866 286 R HN 0.372 nan 8.270 nan 0.000 0.446 287 N N 0.833 119.530 118.700 -0.005 0.000 2.501 287 N HA -0.007 4.733 4.740 -0.000 0.000 0.195 287 N C 0.778 176.286 175.510 -0.004 0.000 1.213 287 N CA 0.734 53.779 53.050 -0.009 0.000 0.864 287 N CB 0.562 39.046 38.487 -0.004 0.000 0.999 287 N HN 0.394 nan 8.380 nan 0.000 0.454 288 A N 0.268 123.090 122.820 0.004 0.000 2.382 288 A HA 0.337 4.657 4.320 -0.000 0.000 0.228 288 A C 0.827 178.405 177.584 -0.011 0.000 1.217 288 A CA -0.335 51.709 52.037 0.012 0.000 0.923 288 A CB 0.333 19.359 19.000 0.044 0.000 0.979 288 A HN 0.156 nan 8.150 nan 0.000 0.515 289 L N -0.387 120.810 121.223 -0.042 0.000 2.365 289 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 289 L C -0.075 176.731 176.870 -0.106 0.000 1.033 289 L CA -0.641 54.142 54.840 -0.094 0.000 0.802 289 L CB 1.673 43.639 42.059 -0.155 0.000 1.267 289 L HN -0.064 nan 8.230 nan 0.000 0.457 290 T N -0.377 114.092 114.554 -0.141 0.000 2.824 290 T HA 0.156 4.506 4.350 -0.000 0.000 0.280 290 T C -0.680 173.897 174.700 -0.205 0.000 0.995 290 T CA -0.386 61.637 62.100 -0.127 0.000 1.009 290 T CB 1.201 70.021 68.868 -0.079 0.000 0.955 290 T HN 0.388 nan 8.240 nan 0.000 0.452 291 D N 1.613 121.923 120.400 -0.150 0.000 2.325 291 D HA 0.194 4.834 4.640 -0.000 0.000 0.251 291 D C -0.232 175.990 176.300 -0.131 0.000 1.196 291 D CA -0.548 53.354 54.000 -0.163 0.000 0.866 291 D CB 0.444 41.189 40.800 -0.093 0.000 1.101 291 D HN 0.503 nan 8.370 nan 0.000 0.476 292 c N 2.940 121.424 118.600 -0.193 0.000 2.741 292 c HA 0.170 4.740 4.570 -0.000 0.000 0.267 292 c C 2.044 176.182 174.090 0.080 0.000 1.549 292 c CA -0.426 55.873 56.329 -0.050 0.000 1.772 292 c CB -1.117 41.349 42.510 -0.073 0.000 2.962 292 c HN 0.590 nan 8.230 nan 0.000 0.514 293 S N 2.136 117.859 115.700 0.037 0.000 2.419 293 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 293 S C 1.864 176.505 174.600 0.067 0.000 1.019 293 S CA 1.924 60.167 58.200 0.071 0.000 0.982 293 S CB -0.251 62.961 63.200 0.021 0.000 0.789 293 S HN 0.861 nan 8.310 nan 0.000 0.490 294 D N 1.143 121.586 120.400 0.071 0.000 2.309 294 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 294 D C 1.557 177.930 176.300 0.122 0.000 0.968 294 D CA 0.756 54.813 54.000 0.095 0.000 0.882 294 D CB -0.278 40.593 40.800 0.118 0.000 0.918 294 D HN 0.357 nan 8.370 nan 0.000 0.503 295 V N 1.073 121.033 119.914 0.076 0.000 2.719 295 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 295 V C 1.302 177.415 176.094 0.031 0.000 1.065 295 V CA 0.299 62.598 62.300 -0.001 0.000 1.086 295 V CB -0.317 31.391 31.823 -0.192 0.000 0.700 295 V HN 0.153 nan 8.190 nan 0.000 0.467 296 I N 3.422 123.988 120.570 -0.007 0.000 2.587 296 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 296 I C -1.789 174.293 176.117 -0.059 0.000 1.134 296 I CA -2.662 58.577 61.300 -0.103 0.000 1.410 296 I CB -0.283 37.641 38.000 -0.127 0.000 1.392 296 I HN 0.162 nan 8.210 nan 0.000 0.545 297 P HA 0.156 nan 4.420 nan 0.000 0.272 297 P C -0.373 176.890 177.300 -0.062 0.000 1.240 297 P CA -0.369 62.706 63.100 -0.042 0.000 0.791 297 P CB 0.650 32.323 31.700 -0.045 0.000 0.978 298 S N -0.312 115.364 115.700 -0.039 0.000 2.578 298 S HA 0.586 5.056 4.470 -0.000 0.000 0.283 298 S C 0.145 174.713 174.600 -0.053 0.000 1.195 298 S CA -0.491 57.683 58.200 -0.043 0.000 1.050 298 S CB 1.108 64.295 63.200 -0.022 0.000 1.012 298 S HN 0.634 nan 8.310 nan 0.000 0.511 299 A N 1.775 124.560 122.820 -0.060 0.000 2.279 299 A HA 0.672 4.991 4.320 -0.000 0.000 0.303 299 A C 0.373 177.936 177.584 -0.035 0.000 1.108 299 A CA -0.780 51.221 52.037 -0.060 0.000 0.830 299 A CB 0.144 19.099 19.000 -0.075 0.000 1.106 299 A HN 0.953 nan 8.150 nan 0.000 0.493 300 V N 0.754 120.650 119.914 -0.030 0.000 2.963 300 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 300 V C 0.655 176.744 176.094 -0.008 0.000 1.077 300 V CA -0.076 62.214 62.300 -0.017 0.000 1.124 300 V CB 0.444 32.258 31.823 -0.016 0.000 0.987 300 V HN 1.251 nan 8.190 nan 0.000 0.487 301 S N 2.932 118.630 115.700 -0.003 0.000 2.592 301 S HA 0.235 4.704 4.470 -0.000 0.000 0.271 301 S C -0.068 174.536 174.600 0.007 0.000 1.326 301 S CA -0.476 57.727 58.200 0.005 0.000 1.024 301 S CB 0.485 63.687 63.200 0.005 0.000 0.921 301 S HN 1.097 nan 8.310 nan 0.000 0.527 302 N N 1.673 120.382 118.700 0.015 0.000 2.425 302 N HA 0.204 4.944 4.740 -0.000 0.000 0.268 302 N C -0.163 175.352 175.510 0.007 0.000 0.991 302 N CA -0.709 52.349 53.050 0.012 0.000 0.931 302 N CB 0.502 39.001 38.487 0.020 0.000 1.130 302 N HN 0.634 nan 8.380 nan 0.000 0.493 303 N N 2.106 120.808 118.700 0.003 0.000 2.282 303 N HA 0.040 4.780 4.740 -0.000 0.000 0.185 303 N C 0.133 175.642 175.510 -0.001 0.000 1.099 303 N CA -0.090 52.961 53.050 0.001 0.000 0.878 303 N CB 0.466 38.953 38.487 -0.000 0.000 0.993 303 N HN 0.535 nan 8.380 nan 0.000 0.481 304 A N 0.998 123.818 122.820 -0.001 0.000 2.483 304 A HA 0.523 4.843 4.320 -0.000 0.000 0.238 304 A C 0.453 178.036 177.584 -0.002 0.000 1.070 304 A CA -0.179 51.857 52.037 -0.002 0.000 0.770 304 A CB 0.194 19.193 19.000 -0.002 0.000 1.008 304 A HN 0.238 nan 8.150 nan 0.000 0.497 305 A N 2.760 125.578 122.820 -0.002 0.000 2.293 305 A HA 0.680 5.000 4.320 -0.000 0.000 0.302 305 A C -2.461 175.124 177.584 0.002 0.000 1.119 305 A CA -1.661 50.374 52.037 -0.002 0.000 0.823 305 A CB -0.191 18.808 19.000 -0.001 0.000 1.097 305 A HN 0.641 nan 8.150 nan 0.000 0.491 306 P HA 0.296 nan 4.420 nan 0.000 0.267 306 P C -0.666 176.650 177.300 0.027 0.000 1.205 306 P CA 0.212 63.319 63.100 0.011 0.000 0.765 306 P CB 0.678 32.378 31.700 -0.001 0.000 0.828 307 V N 1.313 121.252 119.914 0.041 0.000 3.007 307 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 307 V C -0.511 175.628 176.094 0.075 0.000 1.120 307 V CA -1.019 61.310 62.300 0.048 0.000 0.980 307 V CB 2.257 34.096 31.823 0.026 0.000 1.033 307 V HN 0.248 nan 8.190 nan 0.000 0.429 308 I N 5.184 125.801 120.570 0.080 0.000 2.291 308 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 308 I C -1.955 174.198 176.117 0.060 0.000 1.064 308 I CA -1.674 59.682 61.300 0.094 0.000 1.269 308 I CB 1.740 39.793 38.000 0.090 0.000 1.418 308 I HN 0.583 nan 8.210 nan 0.000 0.485 309 P HA 0.067 nan 4.420 nan 0.000 0.275 309 P C 0.651 177.914 177.300 -0.062 0.000 1.266 309 P CA 0.050 63.130 63.100 -0.034 0.000 0.793 309 P CB 0.645 32.274 31.700 -0.118 0.000 1.074 310 G N -0.386 108.338 108.800 -0.128 0.000 2.449 310 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.304 310 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.304 310 G C 0.967 175.841 174.900 -0.044 0.000 0.962 310 G CA 1.122 46.153 45.100 -0.115 0.000 0.943 310 G HN 1.071 nan 8.290 nan 0.000 0.514 311 G N -2.174 106.614 108.800 -0.020 0.000 2.195 311 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 311 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 311 G C 0.573 175.480 174.900 0.013 0.000 0.984 311 G CA 0.380 45.478 45.100 -0.003 0.000 0.633 311 G HN 1.167 nan 8.290 nan 0.000 0.525 312 L N 1.423 122.664 121.223 0.030 0.000 2.464 312 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 312 L C 1.322 178.205 176.870 0.022 0.000 1.199 312 L CA 0.412 55.273 54.840 0.035 0.000 0.818 312 L CB 0.858 42.959 42.059 0.070 0.000 1.102 312 L HN 0.474 nan 8.230 nan 0.000 0.473 313 T N -2.813 111.743 114.554 0.004 0.000 2.742 313 T HA 0.198 4.547 4.350 -0.000 0.000 0.282 313 T C 0.590 175.269 174.700 -0.035 0.000 1.025 313 T CA -0.606 61.494 62.100 -0.001 0.000 1.020 313 T CB 1.361 70.228 68.868 -0.003 0.000 1.317 313 T HN 0.213 nan 8.240 nan 0.000 0.538 314 V N 0.876 120.769 119.914 -0.034 0.000 2.867 314 V HA -0.102 4.017 4.120 -0.000 0.000 0.260 314 V C 1.653 177.663 176.094 -0.141 0.000 1.099 314 V CA 2.109 64.341 62.300 -0.114 0.000 1.122 314 V CB -1.099 30.711 31.823 -0.023 0.000 0.708 314 V HN 0.817 nan 8.190 nan 0.000 0.490 315 D N 0.042 120.395 120.400 -0.078 0.000 2.219 315 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 315 D C 1.518 177.767 176.300 -0.084 0.000 0.970 315 D CA 1.311 55.269 54.000 -0.070 0.000 0.851 315 D CB -0.172 40.604 40.800 -0.040 0.000 0.943 315 D HN 0.559 nan 8.370 nan 0.000 0.488 316 D N 0.116 120.465 120.400 -0.085 0.000 2.328 316 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 316 D C 0.508 176.733 176.300 -0.125 0.000 1.066 316 D CA 0.045 53.996 54.000 -0.082 0.000 0.861 316 D CB 1.136 41.910 40.800 -0.043 0.000 0.912 316 D HN 0.169 nan 8.370 nan 0.000 0.521 317 I N 1.619 122.071 120.570 -0.196 0.000 2.336 317 I HA 0.081 4.251 4.170 -0.000 0.000 0.292 317 I C 0.656 176.627 176.117 -0.243 0.000 0.991 317 I CA -0.325 60.803 61.300 -0.287 0.000 1.227 317 I CB 1.289 38.927 38.000 -0.603 0.000 1.366 317 I HN -0.245 nan 8.210 nan 0.000 0.466 318 E N 5.722 125.807 120.200 -0.192 0.000 1.892 318 E HA 0.162 4.512 4.350 -0.000 0.000 0.271 318 E C -0.379 176.140 176.600 -0.136 0.000 1.146 318 E CA -0.370 55.941 56.400 -0.147 0.000 1.096 318 E CB 0.492 30.114 29.700 -0.130 0.000 1.155 318 E HN 0.299 nan 8.360 nan 0.000 0.458 319 V N 2.344 122.171 119.914 -0.145 0.000 2.506 319 V HA -0.135 3.985 4.120 -0.000 0.000 0.296 319 V C 1.009 177.087 176.094 -0.026 0.000 1.004 319 V CA 0.907 63.164 62.300 -0.071 0.000 1.150 319 V CB 0.599 32.396 31.823 -0.044 0.000 0.911 319 V HN 0.571 nan 8.190 nan 0.000 0.476 320 S N 2.218 117.921 115.700 0.005 0.000 2.603 320 S HA 0.095 4.565 4.470 -0.000 0.000 0.232 320 S C 0.326 174.939 174.600 0.020 0.000 1.016 320 S CA -0.180 58.015 58.200 -0.009 0.000 0.976 320 S CB 0.590 63.761 63.200 -0.050 0.000 0.921 320 S HN 0.805 nan 8.310 nan 0.000 0.516 321 c N 5.437 124.073 118.600 0.059 0.000 2.239 321 c HA 0.503 5.073 4.570 -0.000 0.000 0.325 321 c C -1.161 172.959 174.090 0.050 0.000 1.231 321 c CA -2.048 54.316 56.329 0.059 0.000 1.652 321 c CB 0.692 43.250 42.510 0.081 0.000 2.284 321 c HN 0.290 nan 8.230 nan 0.000 0.499 322 P HA -0.088 nan 4.420 nan 0.000 0.215 322 P C 1.540 178.856 177.300 0.027 0.000 1.157 322 P CA 1.968 65.084 63.100 0.026 0.000 0.856 322 P CB -0.067 31.642 31.700 0.015 0.000 0.786 323 S N -0.863 114.851 115.700 0.024 0.000 2.440 323 S HA -0.126 4.343 4.470 -0.000 0.000 0.238 323 S C 0.586 175.199 174.600 0.021 0.000 1.010 323 S CA 0.810 59.022 58.200 0.020 0.000 0.972 323 S CB -0.848 62.363 63.200 0.018 0.000 0.774 323 S HN 0.272 nan 8.310 nan 0.000 0.501 324 E N 1.695 121.912 120.200 0.029 0.000 2.256 324 E HA 0.456 4.806 4.350 -0.000 0.000 0.268 324 E C -2.914 173.713 176.600 0.045 0.000 0.877 324 E CA -2.562 53.853 56.400 0.025 0.000 0.757 324 E CB 2.155 31.862 29.700 0.012 0.000 1.183 324 E HN 0.165 nan 8.360 nan 0.000 0.418 325 P HA 0.016 nan 4.420 nan 0.000 0.275 325 P C -0.647 176.704 177.300 0.085 0.000 1.228 325 P CA -0.316 62.827 63.100 0.071 0.000 0.786 325 P CB 0.505 32.233 31.700 0.046 0.000 0.927 326 F N 5.208 125.161 119.950 0.005 0.000 2.543 326 F HA 0.152 4.679 4.527 -0.000 0.000 0.375 326 F C -1.318 174.485 175.800 0.005 0.000 1.075 326 F CA -1.587 56.417 58.000 0.008 0.000 1.225 326 F CB -0.165 38.841 39.000 0.010 0.000 1.099 326 F HN 0.265 nan 8.300 nan 0.000 0.561 327 P HA -0.046 nan 4.420 nan 0.000 0.269 327 P C -1.020 176.189 177.300 -0.152 0.000 1.217 327 P CA -0.104 62.807 63.100 -0.314 0.000 0.783 327 P CB 0.552 32.012 31.700 -0.399 0.000 0.898 328 E N 0.895 121.058 120.200 -0.062 0.000 2.217 328 E HA 0.269 4.619 4.350 -0.000 0.000 0.279 328 E C -0.124 176.473 176.600 -0.004 0.000 1.068 328 E CA 0.061 56.465 56.400 0.006 0.000 0.882 328 E CB -0.087 29.616 29.700 0.004 0.000 1.039 328 E HN 0.224 nan 8.360 nan 0.000 0.418 329 I N 1.856 122.456 120.570 0.050 0.000 2.846 329 I HA 0.498 4.668 4.170 -0.000 0.000 0.307 329 I C 0.183 176.332 176.117 0.054 0.000 1.053 329 I CA -1.315 60.014 61.300 0.048 0.000 1.050 329 I CB 1.480 39.545 38.000 0.109 0.000 1.239 329 I HN 0.462 nan 8.210 nan 0.000 0.439 330 A N 2.845 125.688 122.820 0.038 0.000 2.425 330 A HA 0.563 4.883 4.320 -0.000 0.000 0.249 330 A C 0.041 177.649 177.584 0.040 0.000 1.084 330 A CA 0.037 52.092 52.037 0.031 0.000 0.781 330 A CB -0.075 18.936 19.000 0.018 0.000 1.019 330 A HN 0.717 nan 8.150 nan 0.000 0.490 331 T N 1.675 116.248 114.554 0.031 0.000 2.797 331 T HA 0.611 4.961 4.350 -0.000 0.000 0.279 331 T C 0.232 174.941 174.700 0.014 0.000 0.991 331 T CA 0.225 62.343 62.100 0.029 0.000 0.979 331 T CB 1.477 70.361 68.868 0.027 0.000 0.943 331 T HN 1.051 nan 8.240 nan 0.000 0.444 332 A N 2.124 124.949 122.820 0.007 0.000 2.269 332 A HA 0.867 5.186 4.320 -0.000 0.000 0.319 332 A C 0.619 178.196 177.584 -0.012 0.000 1.110 332 A CA -0.628 51.404 52.037 -0.008 0.000 0.847 332 A CB 0.213 19.201 19.000 -0.020 0.000 1.161 332 A HN 1.037 nan 8.150 nan 0.000 0.497 333 S N -0.318 115.371 115.700 -0.018 0.000 2.632 333 S HA 0.614 5.084 4.470 -0.000 0.000 0.271 333 S C 0.762 175.344 174.600 -0.030 0.000 1.260 333 S CA -0.201 57.988 58.200 -0.018 0.000 1.010 333 S CB 0.277 nan 63.200 nan 0.000 0.965 333 S HN 1.584 nan 8.310 nan 0.000 0.534 334 G N 1.348 110.133 108.800 -0.026 0.000 2.631 334 G HA2 0.508 4.468 3.960 -0.000 0.000 0.271 334 G HA3 0.508 4.468 3.960 -0.000 0.000 0.271 334 G C -1.609 173.268 174.900 -0.038 0.000 1.302 334 G CA -0.418 44.662 45.100 -0.034 0.000 1.002 334 G HN 0.663 nan 8.290 nan 0.000 0.519 335 P HA 0.344 nan 4.420 nan 0.000 0.306 335 P C -0.625 176.634 177.300 -0.070 0.000 1.309 335 P CA -0.875 62.201 63.100 -0.039 0.000 0.759 335 P CB 0.612 32.295 31.700 -0.027 0.000 1.314 336 L N 1.958 123.147 121.223 -0.057 0.000 2.499 336 L HA 0.194 4.533 4.340 -0.000 0.000 0.273 336 L C -1.689 175.087 176.870 -0.158 0.000 1.195 336 L CA -1.054 53.728 54.840 -0.096 0.000 0.882 336 L CB -1.009 41.060 42.059 0.018 0.000 1.133 336 L HN 0.338 nan 8.230 nan 0.000 0.483 337 P HA 0.121 nan 4.420 nan 0.000 0.274 337 P C -1.120 176.094 177.300 -0.143 0.000 1.246 337 P CA -0.562 62.368 63.100 -0.284 0.000 0.795 337 P CB 1.014 32.450 31.700 -0.440 0.000 1.006 338 S N 0.814 116.481 115.700 -0.055 0.000 2.733 338 S HA 0.400 4.870 4.470 -0.000 0.000 0.307 338 S C -0.201 174.422 174.600 0.039 0.000 1.127 338 S CA -0.750 57.468 58.200 0.031 0.000 1.097 338 S CB -0.387 62.830 63.200 0.027 0.000 1.003 338 S HN 0.232 nan 8.310 nan 0.000 0.477 339 L N 3.792 125.071 121.223 0.093 0.000 2.416 339 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 339 L C 0.875 177.789 176.870 0.073 0.000 1.161 339 L CA -0.533 54.360 54.840 0.088 0.000 0.845 339 L CB 0.501 42.645 42.059 0.141 0.000 1.119 339 L HN 0.653 nan 8.230 nan 0.000 0.464 340 A N 4.718 127.570 122.820 0.053 0.000 2.279 340 A HA 0.673 4.993 4.320 -0.000 0.000 0.303 340 A C -2.295 175.320 177.584 0.052 0.000 1.108 340 A CA -1.481 50.585 52.037 0.048 0.000 0.830 340 A CB 0.049 19.069 19.000 0.033 0.000 1.106 340 A HN 0.500 nan 8.150 nan 0.000 0.493 341 P HA 0.296 nan 4.420 nan 0.000 0.269 341 P C -0.252 177.067 177.300 0.033 0.000 1.209 341 P CA 0.248 63.380 63.100 0.053 0.000 0.776 341 P CB 0.566 32.314 31.700 0.081 0.000 0.876 342 A N 4.985 127.809 122.820 0.008 0.000 2.445 342 A HA 0.379 4.699 4.320 -0.000 0.000 0.242 342 A C -1.684 175.899 177.584 -0.001 0.000 1.075 342 A CA -0.816 51.217 52.037 -0.008 0.000 0.777 342 A CB -1.061 17.917 19.000 -0.037 0.000 1.013 342 A HN 0.449 nan 8.150 nan 0.000 0.493 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.103 63.100 0.005 0.000 0.800 343 P CB 0.000 31.699 31.700 -0.002 0.000 0.726