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 1unl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKYEKLEKI GEGTYGTVFK AKNRETHEIV ALKRVRLDDD DEGVPSSALR DATA SEQUENCE EICLLKELKH KNIVRLHDVL HSDKKLTLVF EFCDQDLKKY FDSCNGDLDP DATA SEQUENCE EIVKSFLFQL LKGLGFCHSR NVLHRDLKPQ NLLINRNGEL KLANFGLARA DATA SEQUENCE FGIPVRCYSA EVVTLWYRPP DVLFGAKLYS TSIDMWSAGC IFAELANAGR DATA SEQUENCE PLFPGNDVDD QLKRIFRLLG TPTEEQWPSM TKLPDYKPYP MYPATTSLVN DATA SEQUENCE VVPKLNATGR DLLQNLLKCN PVQRISAEEA LQHPYFSDFC PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.681 32.600 0.136 0.000 1.302 2 Q N 1.685 121.489 119.800 0.007 0.000 2.065 2 Q HA -0.256 4.084 4.340 -0.000 0.000 0.213 2 Q C 1.359 177.312 176.000 -0.079 0.000 1.012 2 Q CA 2.979 58.764 55.803 -0.030 0.000 0.876 2 Q CB -0.109 28.609 28.738 -0.034 0.000 0.954 2 Q HN 0.576 nan 8.270 nan 0.000 0.413 3 K N -0.619 119.707 120.400 -0.123 0.000 2.057 3 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 3 K C -0.267 176.036 176.600 -0.495 0.000 1.049 3 K CA 0.883 56.950 56.287 -0.366 0.000 0.931 3 K CB 0.164 32.341 32.500 -0.539 0.000 0.714 3 K HN 0.130 nan 8.250 nan 0.000 0.440 4 Y N 1.014 121.292 120.300 -0.037 0.000 2.341 4 Y HA 0.235 4.785 4.550 -0.000 0.000 0.337 4 Y C -0.199 175.683 175.900 -0.030 0.000 1.014 4 Y CA -0.924 57.158 58.100 -0.029 0.000 1.111 4 Y CB 1.455 39.905 38.460 -0.016 0.000 1.194 4 Y HN -0.054 nan 8.280 nan 0.000 0.462 5 E N 3.955 124.221 120.200 0.110 0.000 2.289 5 E HA 0.134 4.484 4.350 -0.000 0.000 0.278 5 E C -0.545 176.099 176.600 0.073 0.000 1.032 5 E CA -0.735 55.706 56.400 0.068 0.000 0.854 5 E CB 0.702 30.436 29.700 0.056 0.000 1.046 5 E HN 0.460 nan 8.360 nan 0.000 0.409 6 K N 3.514 123.937 120.400 0.038 0.000 2.319 6 K HA 0.077 4.397 4.320 -0.000 0.000 0.265 6 K C 0.300 176.945 176.600 0.075 0.000 1.000 6 K CA -0.139 56.178 56.287 0.051 0.000 0.943 6 K CB 0.956 33.469 32.500 0.021 0.000 0.950 6 K HN 0.493 nan 8.250 nan 0.000 0.485 7 L N 0.191 121.476 121.223 0.103 0.000 2.678 7 L HA 0.141 4.480 4.340 -0.000 0.000 0.187 7 L C 0.116 177.038 176.870 0.086 0.000 1.073 7 L CA 1.129 56.011 54.840 0.069 0.000 0.883 7 L CB 0.096 42.171 42.059 0.026 0.000 1.501 7 L HN 0.853 nan 8.230 nan 0.000 0.488 8 E N -0.241 120.031 120.200 0.119 0.000 2.380 8 E HA 0.194 4.543 4.350 -0.000 0.000 0.281 8 E C -1.237 175.418 176.600 0.092 0.000 0.999 8 E CA -0.654 55.806 56.400 0.100 0.000 0.800 8 E CB 1.257 30.990 29.700 0.056 0.000 1.228 8 E HN -0.074 nan 8.360 nan 0.000 0.436 9 K N 2.100 122.504 120.400 0.007 0.000 2.278 9 K HA 0.264 4.583 4.320 -0.000 0.000 0.237 9 K C -0.279 176.215 176.600 -0.177 0.000 1.229 9 K CA -0.260 55.890 56.287 -0.227 0.000 1.155 9 K CB -0.425 31.938 32.500 -0.229 0.000 1.590 9 K HN 0.348 nan 8.250 nan 0.000 0.290 10 I N 1.566 122.071 120.570 -0.108 0.000 2.471 10 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 10 I C 1.099 177.159 176.117 -0.094 0.000 1.079 10 I CA 0.505 61.782 61.300 -0.038 0.000 1.398 10 I CB 0.527 38.574 38.000 0.077 0.000 1.403 10 I HN 0.825 nan 8.210 nan 0.000 0.530 11 G N 5.835 114.587 108.800 -0.080 0.000 2.471 11 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.301 11 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.301 11 G C 0.172 174.989 174.900 -0.138 0.000 0.902 11 G CA 0.606 45.651 45.100 -0.092 0.000 1.002 11 G HN 0.831 nan 8.290 nan 0.000 0.509 12 E N -0.428 119.649 120.200 -0.204 0.000 2.406 12 E HA 0.399 4.748 4.350 -0.000 0.000 0.247 12 E C 0.921 177.412 176.600 -0.183 0.000 1.160 12 E CA 0.178 56.420 56.400 -0.264 0.000 0.950 12 E CB 0.397 29.836 29.700 -0.435 0.000 0.993 12 E HN 0.475 nan 8.360 nan 0.000 0.472 13 G N 3.233 111.936 108.800 -0.162 0.000 5.338 13 G HA2 0.169 4.128 3.960 -0.000 0.000 0.198 13 G HA3 0.169 4.128 3.960 -0.000 0.000 0.198 13 G C -0.348 174.480 174.900 -0.120 0.000 0.708 13 G CA -0.360 44.666 45.100 -0.123 0.000 0.626 13 G HN 0.429 nan 8.290 nan 0.000 0.419 14 T N -1.161 113.293 114.554 -0.167 0.000 2.693 14 T HA 0.353 4.703 4.350 -0.000 0.000 0.278 14 T C 1.285 175.882 174.700 -0.171 0.000 0.994 14 T CA -0.235 61.761 62.100 -0.173 0.000 1.033 14 T CB 0.637 69.327 68.868 -0.297 0.000 1.342 14 T HN 0.348 nan 8.240 nan 0.000 0.538 15 Y N 0.426 120.720 120.300 -0.010 0.000 2.132 15 Y HA 0.145 4.695 4.550 -0.001 0.000 0.280 15 Y C 0.883 176.796 175.900 0.021 0.000 1.193 15 Y CA 0.876 58.978 58.100 0.005 0.000 1.157 15 Y CB -1.008 37.457 38.460 0.009 0.000 0.966 15 Y HN 0.686 nan 8.280 nan 0.000 0.511 16 G N -0.391 107.910 108.800 -0.831 0.000 2.498 16 G HA2 0.486 4.446 3.960 -0.000 0.000 0.312 16 G HA3 0.486 4.446 3.960 -0.000 0.000 0.312 16 G C -1.116 173.591 174.900 -0.322 0.000 1.230 16 G CA -0.535 44.308 45.100 -0.429 0.000 0.968 16 G HN 0.389 nan 8.290 nan 0.000 0.481 17 T N -1.338 113.159 114.554 -0.096 0.000 2.794 17 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 17 T C -0.071 174.619 174.700 -0.017 0.000 0.949 17 T CA -0.533 61.521 62.100 -0.077 0.000 1.101 17 T CB 1.459 70.335 68.868 0.014 0.000 0.905 17 T HN 0.313 nan 8.240 nan 0.000 0.516 18 V N 4.515 124.318 119.914 -0.186 0.000 2.383 18 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 18 V C -0.673 175.300 176.094 -0.203 0.000 1.036 18 V CA -0.703 61.550 62.300 -0.077 0.000 0.889 18 V CB -0.092 31.665 31.823 -0.110 0.000 0.985 18 V HN 0.800 nan 8.190 nan 0.000 0.459 19 F N 3.168 123.134 119.950 0.027 0.000 2.495 19 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 19 F C 0.328 176.174 175.800 0.077 0.000 1.103 19 F CA -1.051 56.975 58.000 0.043 0.000 0.949 19 F CB 1.574 40.594 39.000 0.032 0.000 1.142 19 F HN 0.306 nan 8.300 nan 0.000 0.457 20 K N 1.898 122.445 120.400 0.244 0.000 2.295 20 K HA 0.732 5.051 4.320 -0.000 0.000 0.270 20 K C -0.723 175.946 176.600 0.115 0.000 1.011 20 K CA -0.054 56.327 56.287 0.156 0.000 0.953 20 K CB 0.708 33.244 32.500 0.060 0.000 0.956 20 K HN 0.892 nan 8.250 nan 0.000 0.477 21 A N 3.180 126.025 122.820 0.041 0.000 2.564 21 A HA 0.509 4.829 4.320 -0.000 0.000 0.291 21 A C -1.707 175.917 177.584 0.066 0.000 1.102 21 A CA -0.814 51.267 52.037 0.074 0.000 0.660 21 A CB 1.475 20.539 19.000 0.107 0.000 1.283 21 A HN 0.655 nan 8.150 nan 0.000 0.430 22 K N 0.992 121.469 120.400 0.128 0.000 2.507 22 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 22 K C -0.702 175.999 176.600 0.169 0.000 0.943 22 K CA -0.711 55.656 56.287 0.132 0.000 0.794 22 K CB 1.283 33.840 32.500 0.095 0.000 1.188 22 K HN 0.815 nan 8.250 nan 0.000 0.428 23 N N 2.118 120.912 118.700 0.156 0.000 2.329 23 N HA -0.015 4.724 4.740 -0.000 0.000 0.237 23 N C -0.360 175.007 175.510 -0.238 0.000 1.258 23 N CA 0.714 53.689 53.050 -0.126 0.000 0.866 23 N CB 0.622 39.054 38.487 -0.093 0.000 1.102 23 N HN 0.572 nan 8.380 nan 0.000 0.440 24 R N 1.904 122.180 120.500 -0.374 0.000 2.700 24 R HA 0.202 4.541 4.340 -0.000 0.000 0.377 24 R C 0.093 176.108 176.300 -0.474 0.000 1.130 24 R CA -0.124 55.722 56.100 -0.424 0.000 1.055 24 R CB 0.662 30.816 30.300 -0.243 0.000 1.387 24 R HN 0.635 nan 8.270 nan 0.000 0.580 25 E N -0.676 119.245 120.200 -0.466 0.000 3.293 25 E HA -0.019 4.331 4.350 -0.000 0.000 0.218 25 E C 1.086 177.540 176.600 -0.243 0.000 1.112 25 E CA 0.750 56.961 56.400 -0.314 0.000 1.642 25 E CB 0.566 30.136 29.700 -0.216 0.000 1.630 25 E HN 0.179 nan 8.360 nan 0.000 0.820 26 T N -2.208 112.236 114.554 -0.184 0.000 3.067 26 T HA 0.025 4.374 4.350 -0.000 0.000 0.257 26 T C 0.371 175.078 174.700 0.012 0.000 1.105 26 T CA 0.730 62.788 62.100 -0.069 0.000 1.104 26 T CB -0.216 68.628 68.868 -0.040 0.000 0.925 26 T HN 0.284 nan 8.240 nan 0.000 0.498 27 H N 1.055 120.106 119.070 -0.031 0.000 2.861 27 H HA -0.108 4.447 4.556 -0.000 0.000 0.289 27 H C -0.117 175.210 175.328 -0.002 0.000 1.176 27 H CA 0.751 56.788 56.048 -0.019 0.000 1.146 27 H CB -1.555 28.194 29.762 -0.021 0.000 1.330 27 H HN 0.544 nan 8.280 nan 0.000 0.379 28 E N 0.481 120.732 120.200 0.084 0.000 2.373 28 E HA 0.156 4.505 4.350 -0.000 0.000 0.267 28 E C 0.660 177.308 176.600 0.081 0.000 1.032 28 E CA -0.272 56.176 56.400 0.079 0.000 0.889 28 E CB 1.069 30.811 29.700 0.070 0.000 0.984 28 E HN 0.311 nan 8.360 nan 0.000 0.425 29 I N 3.220 123.812 120.570 0.037 0.000 2.496 29 I HA 0.044 4.213 4.170 -0.000 0.000 0.285 29 I C 0.377 176.527 176.117 0.054 0.000 1.080 29 I CA -0.091 61.175 61.300 -0.056 0.000 1.404 29 I CB 0.536 38.389 38.000 -0.245 0.000 1.403 29 I HN 0.214 nan 8.210 nan 0.000 0.539 30 V N 3.188 123.146 119.914 0.073 0.000 3.181 30 V HA 0.909 5.028 4.120 -0.000 0.000 0.308 30 V C -0.580 175.662 176.094 0.246 0.000 1.214 30 V CA -0.918 61.512 62.300 0.216 0.000 1.053 30 V CB 1.764 33.700 31.823 0.189 0.000 1.069 30 V HN 0.727 nan 8.190 nan 0.000 0.441 31 A N 2.242 125.256 122.820 0.323 0.000 2.304 31 A HA 0.873 5.193 4.320 -0.000 0.000 0.323 31 A C -0.646 177.082 177.584 0.240 0.000 1.195 31 A CA -0.695 51.525 52.037 0.303 0.000 0.826 31 A CB 0.676 19.847 19.000 0.285 0.000 1.184 31 A HN 0.970 nan 8.150 nan 0.000 0.496 32 L N 2.026 123.369 121.223 0.200 0.000 2.307 32 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 32 L C 0.314 177.335 176.870 0.251 0.000 1.023 32 L CA -0.439 54.493 54.840 0.154 0.000 0.810 32 L CB 1.748 43.830 42.059 0.037 0.000 1.231 32 L HN 0.699 nan 8.230 nan 0.000 0.423 33 K N 4.014 124.567 120.400 0.254 0.000 2.404 33 K HA 0.330 4.649 4.320 -0.000 0.000 0.257 33 K C -0.673 176.024 176.600 0.162 0.000 1.026 33 K CA -0.753 55.662 56.287 0.213 0.000 0.951 33 K CB 0.673 33.337 32.500 0.275 0.000 1.203 33 K HN 0.458 nan 8.250 nan 0.000 0.446 34 R N 1.964 122.566 120.500 0.170 0.000 2.441 34 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 34 R C -0.625 175.742 176.300 0.111 0.000 1.070 34 R CA -0.512 55.663 56.100 0.125 0.000 1.047 34 R CB 1.424 31.800 30.300 0.127 0.000 1.016 34 R HN 0.250 nan 8.270 nan 0.000 0.477 35 V N 4.122 124.101 119.914 0.109 0.000 2.569 35 V HA 0.296 4.416 4.120 -0.000 0.000 0.301 35 V C -0.196 175.958 176.094 0.100 0.000 1.044 35 V CA -0.997 61.377 62.300 0.123 0.000 0.874 35 V CB 2.002 33.932 31.823 0.178 0.000 1.002 35 V HN 0.587 nan 8.190 nan 0.000 0.424 36 R N 2.864 123.419 120.500 0.091 0.000 2.438 36 R HA 0.464 4.803 4.340 -0.000 0.000 0.287 36 R C 0.827 177.169 176.300 0.070 0.000 1.077 36 R CA -0.102 56.043 56.100 0.076 0.000 1.034 36 R CB 0.568 30.909 30.300 0.068 0.000 0.993 36 R HN 0.706 nan 8.270 nan 0.000 0.459 37 L N 1.538 122.799 121.223 0.063 0.000 2.513 37 L HA 0.145 4.484 4.340 -0.000 0.000 0.222 37 L C 0.550 177.448 176.870 0.046 0.000 1.096 37 L CA 0.470 55.340 54.840 0.050 0.000 0.857 37 L CB 0.032 42.121 42.059 0.051 0.000 1.026 37 L HN 0.660 nan 8.230 nan 0.000 0.469 38 D N -2.648 117.781 120.400 0.048 0.000 2.740 38 D HA 0.098 4.737 4.640 -0.000 0.000 0.301 38 D C 0.160 176.483 176.300 0.039 0.000 1.408 38 D CA -0.218 53.806 54.000 0.041 0.000 0.808 38 D CB 0.337 41.161 40.800 0.040 0.000 1.128 38 D HN -0.024 nan 8.370 nan 0.000 0.465 39 D N 0.899 121.325 120.400 0.043 0.000 2.312 39 D HA 0.029 4.668 4.640 -0.000 0.000 0.290 39 D C 1.277 177.598 176.300 0.035 0.000 1.170 39 D CA -0.033 53.991 54.000 0.040 0.000 1.085 39 D CB 0.635 41.462 40.800 0.045 0.000 1.154 39 D HN -0.008 nan 8.370 nan 0.000 0.535 40 D N -0.299 120.122 120.400 0.034 0.000 2.003 40 D HA -0.156 4.483 4.640 -0.000 0.000 0.251 40 D C 0.148 176.467 176.300 0.032 0.000 1.063 40 D CA 0.729 54.747 54.000 0.031 0.000 0.968 40 D CB -1.048 39.771 40.800 0.032 0.000 1.349 40 D HN 0.194 nan 8.370 nan 0.000 0.514 41 D N 1.641 122.063 120.400 0.035 0.000 2.479 41 D HA -0.006 4.634 4.640 -0.000 0.000 0.253 41 D C -0.415 175.909 176.300 0.041 0.000 1.278 41 D CA 0.280 54.302 54.000 0.036 0.000 1.145 41 D CB -0.385 40.438 40.800 0.038 0.000 1.118 41 D HN 0.274 nan 8.370 nan 0.000 0.513 42 E N 0.520 120.739 120.200 0.033 0.000 1.881 42 E HA 0.235 4.584 4.350 -0.000 0.000 0.264 42 E C 1.006 177.621 176.600 0.026 0.000 1.243 42 E CA -0.178 56.240 56.400 0.029 0.000 0.965 42 E CB 0.490 30.205 29.700 0.024 0.000 1.055 42 E HN 0.680 nan 8.360 nan 0.000 0.412 43 G N 1.215 110.032 108.800 0.028 0.000 3.609 43 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 43 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 43 G C 1.037 175.950 174.900 0.022 0.000 0.951 43 G CA 0.101 45.214 45.100 0.021 0.000 0.867 43 G HN 0.361 nan 8.290 nan 0.000 0.478 44 V N 0.686 120.629 119.914 0.049 0.000 2.295 44 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 44 V C 0.351 176.478 176.094 0.053 0.000 1.049 44 V CA 2.168 64.516 62.300 0.081 0.000 1.024 44 V CB -1.819 30.101 31.823 0.162 0.000 0.648 44 V HN 0.272 nan 8.190 nan 0.000 0.447 45 P HA -0.200 nan 4.420 nan 0.000 0.216 45 P C 2.193 179.488 177.300 -0.008 0.000 1.150 45 P CA 2.269 65.387 63.100 0.030 0.000 0.843 45 P CB -0.169 31.540 31.700 0.015 0.000 0.787 46 S N -0.751 114.939 115.700 -0.016 0.000 2.374 46 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 46 S C 1.891 176.456 174.600 -0.058 0.000 1.037 46 S CA 2.181 60.364 58.200 -0.028 0.000 1.024 46 S CB -0.908 62.280 63.200 -0.019 0.000 0.861 46 S HN 0.198 nan 8.310 nan 0.000 0.456 47 S N 1.331 116.964 115.700 -0.111 0.000 2.446 47 S HA 0.314 4.783 4.470 -0.000 0.000 0.225 47 S C 2.172 176.635 174.600 -0.228 0.000 1.016 47 S CA 0.623 58.702 58.200 -0.202 0.000 0.943 47 S CB -0.578 62.411 63.200 -0.352 0.000 0.786 47 S HN 0.668 nan 8.310 nan 0.000 0.508 48 A N 2.452 125.176 122.820 -0.160 0.000 1.877 48 A HA 0.038 4.357 4.320 -0.000 0.000 0.216 48 A C 2.159 179.745 177.584 0.005 0.000 1.186 48 A CA 1.206 53.236 52.037 -0.011 0.000 0.620 48 A CB -0.867 18.202 19.000 0.116 0.000 0.822 48 A HN 0.458 nan 8.150 nan 0.000 0.443 49 L N -1.242 119.972 121.223 -0.014 0.000 2.046 49 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 49 L C 2.791 179.653 176.870 -0.013 0.000 1.077 49 L CA 1.762 56.593 54.840 -0.014 0.000 0.747 49 L CB -0.470 41.576 42.059 -0.021 0.000 0.896 49 L HN 0.472 nan 8.230 nan 0.000 0.432 50 R N 0.499 120.986 120.500 -0.021 0.000 2.096 50 R HA -0.220 4.119 4.340 -0.000 0.000 0.235 50 R C 2.221 178.526 176.300 0.008 0.000 1.127 50 R CA 1.691 57.786 56.100 -0.009 0.000 0.968 50 R CB -0.084 30.206 30.300 -0.015 0.000 0.861 50 R HN 0.386 nan 8.270 nan 0.000 0.440 51 E N 0.231 120.437 120.200 0.011 0.000 2.107 51 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 51 E C 1.879 178.508 176.600 0.049 0.000 0.982 51 E CA 1.156 57.597 56.400 0.068 0.000 0.809 51 E CB -0.039 29.730 29.700 0.115 0.000 0.756 51 E HN 0.426 nan 8.360 nan 0.000 0.459 52 I N 0.484 121.070 120.570 0.026 0.000 2.179 52 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 52 I C 2.559 178.662 176.117 -0.024 0.000 1.088 52 I CA 0.799 62.092 61.300 -0.011 0.000 1.357 52 I CB -0.281 37.708 38.000 -0.018 0.000 1.051 52 I HN 0.336 nan 8.210 nan 0.000 0.409 53 C N 0.543 119.834 119.300 -0.013 0.000 2.413 53 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 53 C C 2.716 177.694 174.990 -0.019 0.000 1.248 53 C CA 0.902 59.911 59.018 -0.014 0.000 1.742 53 C CB -0.976 26.760 27.740 -0.006 0.000 2.017 53 C HN 0.439 nan 8.230 nan 0.000 0.481 54 L N -0.865 120.348 121.223 -0.016 0.000 2.127 54 L HA -0.041 4.298 4.340 -0.000 0.000 0.203 54 L C 2.345 179.165 176.870 -0.084 0.000 1.080 54 L CA 0.661 55.486 54.840 -0.026 0.000 0.768 54 L CB -0.553 41.517 42.059 0.018 0.000 0.924 54 L HN 0.227 nan 8.230 nan 0.000 0.444 55 L N 0.016 121.168 121.223 -0.118 0.000 2.217 55 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 55 L C 2.332 179.143 176.870 -0.098 0.000 1.107 55 L CA 1.536 56.272 54.840 -0.173 0.000 0.783 55 L CB -0.614 41.358 42.059 -0.144 0.000 0.919 55 L HN 0.106 nan 8.230 nan 0.000 0.442 56 K N -0.523 119.836 120.400 -0.067 0.000 2.280 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 56 K C 0.995 177.584 176.600 -0.019 0.000 1.047 56 K CA 0.931 57.193 56.287 -0.043 0.000 0.942 56 K CB 0.143 32.623 32.500 -0.034 0.000 0.739 56 K HN 0.255 nan 8.250 nan 0.000 0.457 57 E N -0.060 120.130 120.200 -0.017 0.000 2.501 57 E HA 0.110 4.460 4.350 -0.000 0.000 0.201 57 E C -0.195 176.438 176.600 0.055 0.000 1.016 57 E CA 0.180 56.585 56.400 0.009 0.000 0.920 57 E CB 0.591 30.285 29.700 -0.010 0.000 1.023 57 E HN 0.192 nan 8.360 nan 0.000 0.474 58 L N 2.083 123.338 121.223 0.053 0.000 2.445 58 L HA 0.282 4.622 4.340 -0.000 0.000 0.252 58 L C -0.319 176.642 176.870 0.153 0.000 1.105 58 L CA -0.427 54.521 54.840 0.179 0.000 0.943 58 L CB 0.683 42.762 42.059 0.033 0.000 1.277 58 L HN -0.391 nan 8.230 nan 0.000 0.465 59 K N 2.816 123.331 120.400 0.192 0.000 2.281 59 K HA 0.519 4.839 4.320 -0.000 0.000 0.272 59 K C -0.938 175.560 176.600 -0.171 0.000 1.048 59 K CA -0.416 55.884 56.287 0.022 0.000 0.898 59 K CB 1.729 34.246 32.500 0.028 0.000 1.128 59 K HN 0.404 nan 8.250 nan 0.000 0.460 60 H N 1.573 120.443 119.070 -0.332 0.000 3.068 60 H HA 0.038 4.594 4.556 -0.000 0.000 0.342 60 H C 0.208 175.390 175.328 -0.243 0.000 1.284 60 H CA -0.297 55.458 56.048 -0.487 0.000 1.181 60 H CB 1.738 30.999 29.762 -0.835 0.000 1.898 60 H HN 0.505 nan 8.280 nan 0.000 0.540 61 K N 1.237 121.330 120.400 -0.513 0.000 2.365 61 K HA 0.042 4.362 4.320 -0.000 0.000 0.199 61 K C 0.069 176.647 176.600 -0.038 0.000 1.045 61 K CA 1.148 57.300 56.287 -0.224 0.000 0.962 61 K CB 0.329 32.676 32.500 -0.256 0.000 0.759 61 K HN 0.220 nan 8.250 nan 0.000 0.469 62 N N 0.577 119.373 118.700 0.160 0.000 2.238 62 N HA 0.240 4.980 4.740 -0.000 0.000 0.222 62 N C -0.682 174.885 175.510 0.096 0.000 1.133 62 N CA 0.040 53.169 53.050 0.132 0.000 0.854 62 N CB 0.691 39.273 38.487 0.158 0.000 1.041 62 N HN 0.191 nan 8.380 nan 0.000 0.510 63 I N 0.246 120.877 120.570 0.101 0.000 2.646 63 I HA 0.224 4.394 4.170 -0.000 0.000 0.299 63 I C 0.027 176.177 176.117 0.054 0.000 1.036 63 I CA -0.988 60.371 61.300 0.099 0.000 1.074 63 I CB 2.946 41.002 38.000 0.093 0.000 1.258 63 I HN -0.300 nan 8.210 nan 0.000 0.430 64 V N 5.385 125.347 119.914 0.080 0.000 2.637 64 V HA 0.227 4.347 4.120 -0.000 0.000 0.296 64 V C 0.075 176.221 176.094 0.087 0.000 1.046 64 V CA -0.022 62.317 62.300 0.065 0.000 1.066 64 V CB 1.161 33.008 31.823 0.038 0.000 0.968 64 V HN 0.686 nan 8.190 nan 0.000 0.483 65 R N 5.143 125.663 120.500 0.034 0.000 2.229 65 R HA 0.455 4.795 4.340 -0.000 0.000 0.328 65 R C -0.957 175.210 176.300 -0.221 0.000 1.009 65 R CA -0.467 55.570 56.100 -0.105 0.000 0.864 65 R CB 1.039 31.225 30.300 -0.190 0.000 1.085 65 R HN 0.674 nan 8.270 nan 0.000 0.453 66 L N 5.151 126.217 121.223 -0.262 0.000 2.278 66 L HA 0.269 4.609 4.340 -0.000 0.000 0.287 66 L C -0.022 176.633 176.870 -0.358 0.000 1.072 66 L CA 0.566 55.097 54.840 -0.515 0.000 0.819 66 L CB 0.524 42.313 42.059 -0.449 0.000 1.176 66 L HN 0.874 nan 8.230 nan 0.000 0.435 67 H N 1.735 120.693 119.070 -0.187 0.000 2.465 67 H HA 0.262 4.817 4.556 -0.000 0.000 0.289 67 H C -0.216 175.056 175.328 -0.093 0.000 1.022 67 H CA 0.470 56.464 56.048 -0.091 0.000 1.340 67 H CB 0.608 30.352 29.762 -0.030 0.000 1.437 67 H HN 0.616 nan 8.280 nan 0.000 0.539 68 D N -1.075 119.298 120.400 -0.044 0.000 2.671 68 D HA 0.239 4.879 4.640 -0.000 0.000 0.273 68 D C -1.572 174.671 176.300 -0.095 0.000 1.264 68 D CA -0.539 53.439 54.000 -0.037 0.000 0.788 68 D CB 2.314 43.139 40.800 0.040 0.000 1.324 68 D HN -0.194 nan 8.370 nan 0.000 0.424 69 V N 1.878 121.766 119.914 -0.043 0.000 2.482 69 V HA 0.506 4.625 4.120 -0.000 0.000 0.295 69 V C -0.822 175.285 176.094 0.022 0.000 1.026 69 V CA -0.778 61.503 62.300 -0.031 0.000 0.856 69 V CB 1.295 33.099 31.823 -0.032 0.000 1.001 69 V HN 0.367 nan 8.190 nan 0.000 0.424 70 L N 3.612 124.859 121.223 0.038 0.000 2.331 70 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 70 L C -0.107 176.844 176.870 0.135 0.000 1.022 70 L CA -0.421 54.469 54.840 0.082 0.000 0.812 70 L CB 1.234 43.344 42.059 0.084 0.000 1.257 70 L HN 0.774 nan 8.230 nan 0.000 0.435 71 H N 0.687 119.767 119.070 0.017 0.000 2.860 71 H HA 0.281 4.837 4.556 -0.001 0.000 0.312 71 H C -0.158 175.178 175.328 0.014 0.000 0.995 71 H CA 0.027 56.084 56.048 0.015 0.000 1.311 71 H CB 1.720 31.490 29.762 0.014 0.000 1.478 71 H HN 0.696 nan 8.280 nan 0.000 0.508 72 S N 2.718 118.436 115.700 0.030 0.000 2.731 72 S HA 0.013 4.483 4.470 -0.000 0.000 0.244 72 S C 0.681 175.221 174.600 -0.100 0.000 1.084 72 S CA 0.371 58.523 58.200 -0.079 0.000 0.877 72 S CB 0.491 63.683 63.200 -0.014 0.000 0.798 72 S HN 0.777 nan 8.310 nan 0.000 0.496 73 D N 0.235 120.617 120.400 -0.031 0.000 3.013 73 D HA 0.239 4.879 4.640 -0.000 0.000 0.256 73 D C -0.121 176.187 176.300 0.014 0.000 1.573 73 D CA 0.378 54.367 54.000 -0.019 0.000 1.197 73 D CB 0.695 41.499 40.800 0.007 0.000 1.041 73 D HN 0.258 nan 8.370 nan 0.000 0.304 74 K N 0.994 121.430 120.400 0.061 0.000 3.165 74 K HA 0.363 4.683 4.320 -0.000 0.000 0.206 74 K C -0.319 176.345 176.600 0.107 0.000 1.123 74 K CA -0.208 56.139 56.287 0.099 0.000 0.978 74 K CB 2.046 34.586 32.500 0.066 0.000 0.749 74 K HN 0.005 nan 8.250 nan 0.000 0.454 75 K N 0.946 121.429 120.400 0.138 0.000 2.444 75 K HA 0.528 4.847 4.320 -0.000 0.000 0.252 75 K C -1.438 175.257 176.600 0.159 0.000 0.993 75 K CA -1.194 55.162 56.287 0.115 0.000 0.847 75 K CB 2.271 34.811 32.500 0.067 0.000 1.340 75 K HN -0.046 nan 8.250 nan 0.000 0.446 76 L N 1.036 122.321 121.223 0.103 0.000 2.406 76 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 76 L C -1.312 175.602 176.870 0.073 0.000 0.982 76 L CA 0.031 54.922 54.840 0.085 0.000 0.843 76 L CB 1.963 44.050 42.059 0.046 0.000 1.225 76 L HN 0.540 nan 8.230 nan 0.000 0.412 77 T N 5.948 120.534 114.554 0.053 0.000 2.770 77 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 77 T C -0.094 174.601 174.700 -0.008 0.000 0.997 77 T CA -0.387 61.727 62.100 0.023 0.000 0.949 77 T CB 0.460 69.320 68.868 -0.015 0.000 0.941 77 T HN 0.354 nan 8.240 nan 0.000 0.457 78 L N 3.424 124.655 121.223 0.014 0.000 2.290 78 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 78 L C -0.052 176.713 176.870 -0.176 0.000 1.078 78 L CA -1.009 53.765 54.840 -0.110 0.000 0.815 78 L CB 0.685 42.701 42.059 -0.071 0.000 1.162 78 L HN 0.309 nan 8.230 nan 0.000 0.435 79 V N 4.149 123.884 119.914 -0.298 0.000 2.383 79 V HA 0.383 4.502 4.120 -0.000 0.000 0.275 79 V C -0.150 175.761 176.094 -0.305 0.000 1.036 79 V CA -0.148 62.001 62.300 -0.252 0.000 0.889 79 V CB 0.956 32.621 31.823 -0.264 0.000 0.985 79 V HN 0.414 nan 8.190 nan 0.000 0.459 80 F N 1.674 121.607 119.950 -0.028 0.000 2.556 80 F HA 0.425 4.952 4.527 -0.000 0.000 0.327 80 F C 0.643 176.450 175.800 0.012 0.000 1.059 80 F CA -0.828 57.135 58.000 -0.061 0.000 0.953 80 F CB 1.485 40.473 39.000 -0.020 0.000 1.227 80 F HN 0.538 nan 8.300 nan 0.000 0.478 81 E N 1.946 122.220 120.200 0.122 0.000 2.481 81 E HA -0.048 4.301 4.350 -0.000 0.000 0.263 81 E C -1.398 175.354 176.600 0.254 0.000 0.992 81 E CA -0.110 56.415 56.400 0.208 0.000 0.938 81 E CB 0.546 30.298 29.700 0.086 0.000 0.933 81 E HN 0.482 nan 8.360 nan 0.000 0.453 82 F N 4.602 124.626 119.950 0.123 0.000 2.404 82 F HA 0.399 4.926 4.527 -0.001 0.000 0.339 82 F C -0.838 174.990 175.800 0.046 0.000 1.105 82 F CA -0.538 57.509 58.000 0.078 0.000 1.087 82 F CB 0.834 39.885 39.000 0.084 0.000 1.143 82 F HN 0.431 nan 8.300 nan 0.000 0.491 83 C N 5.887 124.675 119.300 -0.854 0.000 2.614 83 C HA 0.296 4.756 4.460 -0.000 0.000 0.320 83 C C 1.167 175.531 174.990 -1.044 0.000 1.200 83 C CA -0.651 57.963 59.018 -0.673 0.000 1.700 83 C CB 1.710 29.221 27.740 -0.383 0.000 2.275 83 C HN 0.865 nan 8.230 nan 0.000 0.492 84 D N 0.319 120.426 120.400 -0.488 0.000 2.123 84 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 84 D C 0.684 176.865 176.300 -0.199 0.000 0.976 84 D CA 1.346 55.195 54.000 -0.252 0.000 0.831 84 D CB 0.379 41.164 40.800 -0.026 0.000 0.974 84 D HN 0.805 nan 8.370 nan 0.000 0.469 85 Q N 0.673 120.355 119.800 -0.197 0.000 2.685 85 Q HA 0.314 4.653 4.340 -0.000 0.000 0.301 85 Q C -1.883 174.011 176.000 -0.177 0.000 0.924 85 Q CA -0.918 54.805 55.803 -0.134 0.000 0.755 85 Q CB 1.665 30.386 28.738 -0.028 0.000 1.470 85 Q HN -0.142 nan 8.270 nan 0.000 0.434 86 D N 0.117 120.430 120.400 -0.145 0.000 2.387 86 D HA 0.197 4.837 4.640 -0.000 0.000 0.255 86 D C 0.678 176.861 176.300 -0.194 0.000 1.081 86 D CA -0.863 53.028 54.000 -0.182 0.000 0.994 86 D CB 0.959 41.667 40.800 -0.153 0.000 1.127 86 D HN 0.486 nan 8.370 nan 0.000 0.513 87 L N -0.154 120.894 121.223 -0.292 0.000 2.191 87 L HA -0.032 4.308 4.340 -0.000 0.000 0.212 87 L C 1.917 178.536 176.870 -0.418 0.000 1.103 87 L CA 1.802 56.370 54.840 -0.452 0.000 0.769 87 L CB -0.801 40.934 42.059 -0.540 0.000 0.908 87 L HN 0.485 nan 8.230 nan 0.000 0.438 88 K N -0.029 120.291 120.400 -0.133 0.000 2.025 88 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 88 K C 2.257 178.919 176.600 0.103 0.000 1.049 88 K CA 1.598 57.936 56.287 0.086 0.000 0.933 88 K CB -0.220 32.336 32.500 0.094 0.000 0.714 88 K HN 0.225 nan 8.250 nan 0.000 0.438 89 K N -0.994 119.427 120.400 0.036 0.000 2.148 89 K HA -0.175 4.144 4.320 -0.000 0.000 0.204 89 K C 2.073 178.714 176.600 0.070 0.000 1.050 89 K CA 1.271 57.588 56.287 0.051 0.000 0.942 89 K CB -0.193 32.321 32.500 0.023 0.000 0.724 89 K HN 0.204 nan 8.250 nan 0.000 0.446 90 Y N 0.429 120.676 120.300 -0.088 0.000 2.163 90 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 90 Y C 1.640 177.572 175.900 0.053 0.000 1.136 90 Y CA 1.663 59.723 58.100 -0.066 0.000 1.147 90 Y CB -0.388 37.970 38.460 -0.170 0.000 0.987 90 Y HN 0.009 nan 8.280 nan 0.000 0.509 91 F N 0.293 120.336 119.950 0.154 0.000 2.120 91 F HA -0.325 4.202 4.527 -0.000 0.000 0.300 91 F C 2.173 177.963 175.800 -0.016 0.000 1.095 91 F CA 1.125 59.168 58.000 0.072 0.000 1.249 91 F CB -0.230 38.834 39.000 0.107 0.000 0.995 91 F HN 0.107 nan 8.300 nan 0.000 0.480 92 D N -0.349 120.163 120.400 0.187 0.000 2.178 92 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 92 D C 2.247 178.556 176.300 0.014 0.000 0.974 92 D CA 0.953 55.004 54.000 0.085 0.000 0.841 92 D CB -0.245 40.600 40.800 0.075 0.000 0.953 92 D HN 0.087 nan 8.370 nan 0.000 0.478 93 S N -0.326 115.351 115.700 -0.038 0.000 2.423 93 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 93 S C 1.856 176.384 174.600 -0.120 0.000 1.014 93 S CA 1.042 59.188 58.200 -0.092 0.000 0.965 93 S CB 0.046 63.153 63.200 -0.156 0.000 0.785 93 S HN 0.543 nan 8.310 nan 0.000 0.495 94 C N 0.368 119.584 119.300 -0.140 0.000 2.969 94 C HA 0.590 5.050 4.460 -0.000 0.000 0.260 94 C C 0.314 175.283 174.990 -0.035 0.000 1.618 94 C CA -0.890 58.058 59.018 -0.117 0.000 1.774 94 C CB -1.435 26.171 27.740 -0.223 0.000 3.063 94 C HN 0.437 nan 8.230 nan 0.000 0.506 95 N N 1.117 119.809 118.700 -0.012 0.000 2.747 95 N HA -0.121 4.619 4.740 -0.000 0.000 0.249 95 N C 1.079 176.590 175.510 0.002 0.000 1.107 95 N CA 1.694 54.742 53.050 -0.003 0.000 0.707 95 N CB -1.488 36.992 38.487 -0.012 0.000 1.054 95 N HN 1.935 nan 8.380 nan 0.000 0.555 96 G N -0.554 108.269 108.800 0.037 0.000 2.212 96 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 96 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 96 G C -0.265 174.656 174.900 0.035 0.000 1.002 96 G CA 0.626 45.737 45.100 0.018 0.000 0.729 96 G HN 0.751 nan 8.290 nan 0.000 0.517 97 D N -0.081 120.354 120.400 0.058 0.000 2.462 97 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 97 D C 0.036 176.386 176.300 0.083 0.000 1.117 97 D CA -0.572 53.455 54.000 0.045 0.000 0.900 97 D CB 0.371 41.178 40.800 0.011 0.000 1.039 97 D HN 0.044 nan 8.370 nan 0.000 0.516 98 L N 2.391 123.695 121.223 0.136 0.000 2.334 98 L HA 0.290 4.630 4.340 -0.000 0.000 0.277 98 L C 0.774 177.699 176.870 0.092 0.000 1.075 98 L CA -0.415 54.526 54.840 0.168 0.000 0.804 98 L CB 1.236 43.455 42.059 0.267 0.000 1.174 98 L HN 0.308 nan 8.230 nan 0.000 0.438 99 D N 4.109 124.548 120.400 0.066 0.000 2.455 99 D HA 0.003 4.643 4.640 -0.000 0.000 0.241 99 D C -1.686 174.635 176.300 0.036 0.000 1.138 99 D CA -1.054 52.968 54.000 0.038 0.000 0.877 99 D CB 1.721 42.536 40.800 0.024 0.000 1.187 99 D HN 0.311 nan 8.370 nan 0.000 0.451 100 P HA -0.172 nan 4.420 nan 0.000 0.217 100 P C 0.859 178.185 177.300 0.044 0.000 1.148 100 P CA 1.093 64.227 63.100 0.056 0.000 0.834 100 P CB 0.312 32.038 31.700 0.044 0.000 0.783 101 E N -0.991 119.223 120.200 0.022 0.000 2.158 101 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 101 E C 2.085 178.690 176.600 0.009 0.000 0.982 101 E CA 0.721 57.139 56.400 0.030 0.000 0.823 101 E CB -0.590 29.139 29.700 0.048 0.000 0.766 101 E HN 0.357 nan 8.360 nan 0.000 0.468 102 I N 0.480 121.004 120.570 -0.077 0.000 2.439 102 I HA -0.196 3.973 4.170 -0.000 0.000 0.251 102 I C 2.291 178.192 176.117 -0.360 0.000 1.139 102 I CA 0.398 61.511 61.300 -0.311 0.000 1.438 102 I CB -0.142 37.628 38.000 -0.383 0.000 1.085 102 I HN -0.099 nan 8.210 nan 0.000 0.427 103 V N 1.038 120.910 119.914 -0.071 0.000 2.282 103 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 103 V C 2.533 178.747 176.094 0.201 0.000 1.057 103 V CA 2.106 64.486 62.300 0.133 0.000 1.032 103 V CB -0.700 31.267 31.823 0.239 0.000 0.645 103 V HN 0.417 nan 8.190 nan 0.000 0.447 104 K N -0.294 120.181 120.400 0.126 0.000 2.097 104 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 104 K C 2.510 179.125 176.600 0.024 0.000 1.050 104 K CA 1.561 57.865 56.287 0.027 0.000 0.938 104 K CB -0.270 31.999 32.500 -0.385 0.000 0.718 104 K HN 0.410 nan 8.250 nan 0.000 0.442 105 S N -0.343 115.418 115.700 0.101 0.000 2.368 105 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 105 S C 1.743 176.581 174.600 0.397 0.000 1.029 105 S CA 0.915 59.337 58.200 0.371 0.000 0.988 105 S CB -0.279 63.084 63.200 0.271 0.000 0.838 105 S HN 0.287 nan 8.310 nan 0.000 0.462 106 F N 1.240 121.278 119.950 0.147 0.000 2.163 106 F HA 0.139 4.666 4.527 -0.000 0.000 0.297 106 F C 2.075 177.912 175.800 0.061 0.000 1.094 106 F CA 0.218 58.255 58.000 0.061 0.000 1.290 106 F CB -1.303 37.700 39.000 0.005 0.000 1.017 106 F HN 0.263 nan 8.300 nan 0.000 0.483 107 L N -0.806 120.590 121.223 0.289 0.000 2.056 107 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 107 L C 2.322 179.264 176.870 0.120 0.000 1.078 107 L CA 1.460 56.380 54.840 0.133 0.000 0.749 107 L CB -1.101 40.924 42.059 -0.057 0.000 0.901 107 L HN 0.063 nan 8.230 nan 0.000 0.433 108 F N 0.077 120.015 119.950 -0.021 0.000 2.126 108 F HA -0.283 4.244 4.527 -0.001 0.000 0.299 108 F C 2.481 178.193 175.800 -0.147 0.000 1.096 108 F CA 2.020 59.791 58.000 -0.383 0.000 1.255 108 F CB -0.167 38.570 39.000 -0.438 0.000 0.997 108 F HN 0.216 nan 8.300 nan 0.000 0.479 109 Q N -0.448 119.454 119.800 0.171 0.000 2.123 109 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 109 Q C 2.176 178.149 176.000 -0.045 0.000 0.966 109 Q CA 1.406 57.267 55.803 0.097 0.000 0.845 109 Q CB -0.373 28.471 28.738 0.176 0.000 0.907 109 Q HN 0.474 nan 8.270 nan 0.000 0.439 110 L N 0.710 121.901 121.223 -0.053 0.000 2.017 110 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 110 L C 1.924 178.698 176.870 -0.161 0.000 1.073 110 L CA 1.669 56.442 54.840 -0.111 0.000 0.745 110 L CB -0.489 41.515 42.059 -0.092 0.000 0.894 110 L HN 0.169 nan 8.230 nan 0.000 0.432 111 L N -0.626 120.482 121.223 -0.191 0.000 2.083 111 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 111 L C 2.704 179.408 176.870 -0.276 0.000 1.083 111 L CA 1.254 55.957 54.840 -0.228 0.000 0.752 111 L CB -0.738 41.166 42.059 -0.258 0.000 0.899 111 L HN 0.267 nan 8.230 nan 0.000 0.433 112 K N 0.144 120.334 120.400 -0.350 0.000 2.002 112 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 112 K C 2.135 178.561 176.600 -0.290 0.000 1.048 112 K CA 1.535 57.644 56.287 -0.296 0.000 0.930 112 K CB -0.574 31.793 32.500 -0.223 0.000 0.714 112 K HN 0.400 nan 8.250 nan 0.000 0.438 113 G N 1.592 110.250 108.800 -0.237 0.000 2.440 113 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 113 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 113 G C 1.491 176.285 174.900 -0.177 0.000 1.154 113 G CA 0.479 45.439 45.100 -0.233 0.000 0.767 113 G HN 0.132 nan 8.290 nan 0.000 0.552 114 L N 1.509 122.601 121.223 -0.218 0.000 2.056 114 L HA 0.169 4.508 4.340 -0.000 0.000 0.207 114 L C 2.946 179.577 176.870 -0.398 0.000 1.078 114 L CA 2.023 56.658 54.840 -0.341 0.000 0.749 114 L CB -1.054 40.819 42.059 -0.309 0.000 0.901 114 L HN 0.204 nan 8.230 nan 0.000 0.433 115 G N -1.406 107.271 108.800 -0.204 0.000 2.440 115 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.218 115 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.218 115 G C 1.617 176.501 174.900 -0.027 0.000 1.154 115 G CA 0.986 46.040 45.100 -0.076 0.000 0.767 115 G HN 0.422 nan 8.290 nan 0.000 0.552 116 F N 0.970 120.779 119.950 -0.235 0.000 2.146 116 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 116 F C 2.764 178.513 175.800 -0.085 0.000 1.096 116 F CA 1.088 58.970 58.000 -0.197 0.000 1.275 116 F CB -0.422 38.319 39.000 -0.432 0.000 1.008 116 F HN 0.198 nan 8.300 nan 0.000 0.480 117 C N 0.144 119.436 119.300 -0.013 0.000 2.436 117 C HA -0.212 4.247 4.460 -0.000 0.000 0.277 117 C C 2.753 177.797 174.990 0.089 0.000 1.241 117 C CA 1.259 60.291 59.018 0.023 0.000 1.721 117 C CB -1.530 26.265 27.740 0.092 0.000 2.043 117 C HN 0.504 nan 8.230 nan 0.000 0.472 118 H N 1.365 120.488 119.070 0.090 0.000 2.352 118 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 118 H C 2.541 177.939 175.328 0.117 0.000 1.097 118 H CA 2.111 58.257 56.048 0.164 0.000 1.311 118 H CB -0.932 28.889 29.762 0.098 0.000 1.377 118 H HN 0.627 nan 8.280 nan 0.000 0.504 119 S N 0.393 116.146 115.700 0.087 0.000 2.453 119 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 119 S C 1.705 176.213 174.600 -0.154 0.000 1.005 119 S CA 0.440 58.621 58.200 -0.031 0.000 0.949 119 S CB 0.175 63.328 63.200 -0.079 0.000 0.774 119 S HN 0.164 nan 8.310 nan 0.000 0.510 120 R N 1.313 121.672 120.500 -0.236 0.000 2.388 120 R HA 0.280 4.620 4.340 -0.000 0.000 0.247 120 R C -0.392 175.789 176.300 -0.199 0.000 0.931 120 R CA 0.043 55.981 56.100 -0.270 0.000 1.082 120 R CB -1.159 28.893 30.300 -0.413 0.000 1.135 120 R HN 0.483 nan 8.270 nan 0.000 0.525 121 N N -0.465 118.112 118.700 -0.206 0.000 2.756 121 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 121 N C -1.510 173.885 175.510 -0.191 0.000 1.062 121 N CA 0.597 53.288 53.050 -0.598 0.000 0.696 121 N CB -0.879 37.154 38.487 -0.756 0.000 0.946 121 N HN -0.063 nan 8.380 nan 0.000 0.548 122 V N 0.781 120.853 119.914 0.264 0.000 2.577 122 V HA 0.471 4.591 4.120 -0.000 0.000 0.303 122 V C 0.161 176.538 176.094 0.471 0.000 1.042 122 V CA -0.741 61.759 62.300 0.332 0.000 0.872 122 V CB 2.054 34.012 31.823 0.225 0.000 0.998 122 V HN 0.137 nan 8.190 nan 0.000 0.423 123 L N 3.907 125.349 121.223 0.365 0.000 2.307 123 L HA 0.493 4.833 4.340 -0.000 0.000 0.282 123 L C 1.359 178.334 176.870 0.175 0.000 1.051 123 L CA -0.609 54.376 54.840 0.240 0.000 0.804 123 L CB 1.244 43.339 42.059 0.061 0.000 1.197 123 L HN 0.765 nan 8.230 nan 0.000 0.431 124 H N 4.329 123.416 119.070 0.029 0.000 2.317 124 H HA 0.027 4.583 4.556 -0.001 0.000 0.304 124 H C 0.540 175.783 175.328 -0.141 0.000 1.067 124 H CA 1.219 57.164 56.048 -0.172 0.000 1.352 124 H CB 0.540 30.108 29.762 -0.323 0.000 1.398 124 H HN 0.585 nan 8.280 nan 0.000 0.510 125 R N 0.181 120.703 120.500 0.037 0.000 3.875 125 R HA -0.188 4.152 4.340 -0.000 0.000 0.321 125 R C -0.762 175.526 176.300 -0.020 0.000 1.196 125 R CA 0.992 57.079 56.100 -0.022 0.000 0.868 125 R CB -1.763 28.505 30.300 -0.054 0.000 1.333 125 R HN 0.355 nan 8.270 nan 0.000 0.522 126 D N 0.021 120.491 120.400 0.117 0.000 3.404 126 D HA 0.164 4.803 4.640 -0.000 0.000 0.329 126 D C -0.709 175.677 176.300 0.144 0.000 1.421 126 D CA -0.245 53.804 54.000 0.081 0.000 0.742 126 D CB 0.442 41.209 40.800 -0.054 0.000 1.290 126 D HN 0.053 nan 8.370 nan 0.000 0.600 127 L N 2.403 123.662 121.223 0.059 0.000 2.369 127 L HA 0.332 4.672 4.340 -0.000 0.000 0.279 127 L C 0.116 176.809 176.870 -0.296 0.000 1.108 127 L CA 0.600 55.338 54.840 -0.171 0.000 0.852 127 L CB 0.266 42.240 42.059 -0.143 0.000 1.169 127 L HN 0.258 nan 8.230 nan 0.000 0.452 128 K N 3.145 123.311 120.400 -0.390 0.000 2.597 128 K HA 0.439 4.759 4.320 -0.000 0.000 0.282 128 K C -2.745 173.631 176.600 -0.373 0.000 0.975 128 K CA -1.461 54.427 56.287 -0.666 0.000 0.867 128 K CB 1.247 33.377 32.500 -0.617 0.000 1.465 128 K HN -0.089 nan 8.250 nan 0.000 0.417 129 P HA -0.274 nan 4.420 nan 0.000 0.216 129 P C 0.887 178.095 177.300 -0.153 0.000 1.150 129 P CA 1.462 64.475 63.100 -0.145 0.000 0.843 129 P CB 0.079 31.813 31.700 0.057 0.000 0.787 130 Q N -1.392 118.340 119.800 -0.113 0.000 2.364 130 Q HA -0.064 4.275 4.340 -0.000 0.000 0.207 130 Q C 0.658 176.579 176.000 -0.132 0.000 0.970 130 Q CA 1.156 56.897 55.803 -0.104 0.000 0.888 130 Q CB -0.985 27.715 28.738 -0.065 0.000 0.951 130 Q HN 0.309 nan 8.270 nan 0.000 0.469 131 N N 0.241 118.851 118.700 -0.150 0.000 2.276 131 N HA 0.166 4.905 4.740 -0.000 0.000 0.212 131 N C -0.932 174.463 175.510 -0.191 0.000 1.127 131 N CA 0.038 53.003 53.050 -0.141 0.000 0.834 131 N CB 0.473 38.906 38.487 -0.090 0.000 1.014 131 N HN 0.090 nan 8.380 nan 0.000 0.491 132 L N 1.445 122.534 121.223 -0.223 0.000 2.318 132 L HA 0.434 4.773 4.340 -0.000 0.000 0.277 132 L C -0.434 176.265 176.870 -0.285 0.000 1.008 132 L CA -0.297 54.386 54.840 -0.263 0.000 0.846 132 L CB 1.210 43.090 42.059 -0.299 0.000 1.220 132 L HN -0.086 nan 8.230 nan 0.000 0.423 133 L N 4.576 125.646 121.223 -0.256 0.000 2.312 133 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 133 L C -0.389 176.300 176.870 -0.301 0.000 1.070 133 L CA -0.497 54.186 54.840 -0.263 0.000 0.805 133 L CB 1.303 43.225 42.059 -0.228 0.000 1.174 133 L HN 0.323 nan 8.230 nan 0.000 0.434 134 I N 2.441 122.821 120.570 -0.316 0.000 2.406 134 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 134 I C -0.172 175.831 176.117 -0.191 0.000 0.999 134 I CA -0.486 60.618 61.300 -0.326 0.000 1.124 134 I CB 1.421 39.135 38.000 -0.477 0.000 1.289 134 I HN 0.668 nan 8.210 nan 0.000 0.441 135 N N 4.035 122.659 118.700 -0.127 0.000 2.458 135 N HA 0.342 5.081 4.740 -0.000 0.000 0.271 135 N C 1.046 176.557 175.510 0.002 0.000 1.210 135 N CA -0.747 52.270 53.050 -0.055 0.000 0.978 135 N CB 1.769 40.239 38.487 -0.029 0.000 1.206 135 N HN 0.457 nan 8.380 nan 0.000 0.536 136 R N 0.708 121.230 120.500 0.036 0.000 2.148 136 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 136 R C 0.908 177.248 176.300 0.067 0.000 1.088 136 R CA 0.930 57.071 56.100 0.068 0.000 0.985 136 R CB -0.142 30.202 30.300 0.073 0.000 0.880 136 R HN 0.661 nan 8.270 nan 0.000 0.451 137 N N -0.355 118.375 118.700 0.049 0.000 2.550 137 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 137 N C 0.899 176.440 175.510 0.052 0.000 1.110 137 N CA 1.128 54.203 53.050 0.042 0.000 0.912 137 N CB 0.340 38.843 38.487 0.027 0.000 0.968 137 N HN 0.318 nan 8.380 nan 0.000 0.448 138 G N 0.732 109.574 108.800 0.070 0.000 2.131 138 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 138 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 138 G C -0.547 174.436 174.900 0.139 0.000 0.990 138 G CA -0.304 44.873 45.100 0.129 0.000 0.671 138 G HN 0.488 nan 8.290 nan 0.000 0.521 139 E N -0.345 119.885 120.200 0.050 0.000 2.313 139 E HA 0.576 4.926 4.350 -0.000 0.000 0.276 139 E C 0.032 176.595 176.600 -0.063 0.000 1.031 139 E CA -0.505 55.908 56.400 0.023 0.000 0.857 139 E CB 2.025 31.726 29.700 0.001 0.000 1.040 139 E HN 0.346 nan 8.360 nan 0.000 0.408 140 L N 2.761 123.941 121.223 -0.072 0.000 2.329 140 L HA 0.457 4.797 4.340 -0.000 0.000 0.279 140 L C -1.087 175.711 176.870 -0.121 0.000 1.014 140 L CA -0.512 54.209 54.840 -0.200 0.000 0.814 140 L CB 0.832 42.728 42.059 -0.272 0.000 1.257 140 L HN 0.394 nan 8.230 nan 0.000 0.424 141 K N 4.484 124.796 120.400 -0.146 0.000 2.471 141 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 141 K C -1.423 175.121 176.600 -0.093 0.000 0.938 141 K CA -0.691 55.547 56.287 -0.083 0.000 0.796 141 K CB 2.081 34.541 32.500 -0.067 0.000 1.161 141 K HN 0.387 nan 8.250 nan 0.000 0.425 142 L N 2.912 124.111 121.223 -0.039 0.000 2.380 142 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 142 L C -0.701 176.242 176.870 0.122 0.000 1.138 142 L CA 0.566 55.374 54.840 -0.052 0.000 0.832 142 L CB 0.673 42.694 42.059 -0.064 0.000 1.124 142 L HN 0.799 nan 8.230 nan 0.000 0.454 143 A N 3.485 126.340 122.820 0.058 0.000 2.530 143 A HA 0.668 4.988 4.320 -0.000 0.000 0.288 143 A C -0.573 177.126 177.584 0.191 0.000 1.172 143 A CA -0.668 51.459 52.037 0.149 0.000 0.733 143 A CB 0.867 19.829 19.000 -0.063 0.000 1.320 143 A HN 0.782 nan 8.150 nan 0.000 0.419 144 N N -0.771 118.038 118.700 0.181 0.000 2.525 144 N HA -0.136 4.604 4.740 -0.000 0.000 0.283 144 N C -0.970 174.559 175.510 0.032 0.000 1.259 144 N CA 0.717 53.846 53.050 0.133 0.000 0.689 144 N CB -0.880 37.630 38.487 0.039 0.000 0.899 144 N HN 0.552 nan 8.380 nan 0.000 0.541 145 F N -0.182 119.760 119.950 -0.013 0.000 2.798 145 F HA 0.293 4.820 4.527 -0.000 0.000 0.291 145 F C 2.004 177.719 175.800 -0.142 0.000 1.174 145 F CA -0.051 57.864 58.000 -0.143 0.000 1.392 145 F CB 0.315 39.312 39.000 -0.004 0.000 0.966 145 F HN 0.446 nan 8.300 nan 0.000 0.509 146 G N -0.507 108.268 108.800 -0.042 0.000 2.464 146 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 146 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 146 G C 1.404 176.178 174.900 -0.210 0.000 1.138 146 G CA 0.434 45.393 45.100 -0.234 0.000 0.793 146 G HN 0.256 nan 8.290 nan 0.000 0.539 147 L N 0.853 121.966 121.223 -0.185 0.000 2.592 147 L HA 0.490 4.830 4.340 -0.000 0.000 0.227 147 L C 1.690 178.482 176.870 -0.131 0.000 1.127 147 L CA -0.464 54.289 54.840 -0.145 0.000 0.884 147 L CB -0.158 41.820 42.059 -0.135 0.000 1.065 147 L HN 0.190 nan 8.230 nan 0.000 0.457 148 A N 0.660 123.392 122.820 -0.147 0.000 2.332 148 A HA 0.627 4.947 4.320 -0.000 0.000 0.258 148 A C 0.396 178.002 177.584 0.036 0.000 1.087 148 A CA -0.212 51.794 52.037 -0.052 0.000 0.802 148 A CB 0.292 19.332 19.000 0.066 0.000 1.042 148 A HN 0.420 nan 8.150 nan 0.000 0.489 149 R N -0.305 120.238 120.500 0.072 0.000 2.716 149 R HA 0.701 5.041 4.340 -0.000 0.000 0.271 149 R C -0.716 175.654 176.300 0.118 0.000 1.028 149 R CA -0.333 55.815 56.100 0.079 0.000 0.883 149 R CB 1.185 31.521 30.300 0.060 0.000 1.250 149 R HN 1.041 nan 8.270 nan 0.000 0.465 150 A N 1.562 124.442 122.820 0.101 0.000 2.363 150 A HA 0.555 4.875 4.320 -0.000 0.000 0.270 150 A C -0.530 177.147 177.584 0.154 0.000 1.121 150 A CA -0.535 51.555 52.037 0.088 0.000 0.800 150 A CB -0.094 18.918 19.000 0.019 0.000 1.052 150 A HN 0.562 nan 8.150 nan 0.000 0.493 151 F N 0.304 120.253 119.950 -0.001 0.000 2.538 151 F HA 0.836 5.362 4.527 -0.000 0.000 0.325 151 F C 0.702 176.538 175.800 0.059 0.000 1.066 151 F CA -0.364 57.655 58.000 0.033 0.000 0.946 151 F CB 1.645 40.606 39.000 -0.065 0.000 1.199 151 F HN 1.014 nan 8.300 nan 0.000 0.473 152 G N 2.060 110.947 108.800 0.145 0.000 3.876 152 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.203 152 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.203 152 G C -0.197 174.730 174.900 0.046 0.000 1.162 152 G CA -0.372 44.733 45.100 0.010 0.000 0.903 152 G HN 0.784 nan 8.290 nan 0.000 0.390 153 I N 4.695 125.285 120.570 0.034 0.000 2.741 153 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 153 I C -1.372 174.764 176.117 0.032 0.000 1.192 153 I CA -0.981 60.333 61.300 0.024 0.000 1.426 153 I CB 0.698 38.710 38.000 0.019 0.000 1.367 153 I HN 0.053 nan 8.210 nan 0.000 0.563 154 P HA -0.085 nan 4.420 nan 0.000 0.249 154 P C -0.616 176.661 177.300 -0.039 0.000 1.140 154 P CA 0.405 63.500 63.100 -0.007 0.000 0.803 154 P CB -0.027 31.666 31.700 -0.011 0.000 0.745 155 V N 4.929 124.790 119.914 -0.087 0.000 2.581 155 V HA 0.245 4.365 4.120 -0.000 0.000 0.303 155 V C 2.022 177.986 176.094 -0.217 0.000 1.041 155 V CA -0.601 61.597 62.300 -0.170 0.000 0.907 155 V CB 2.012 33.666 31.823 -0.282 0.000 0.994 155 V HN 0.479 nan 8.190 nan 0.000 0.442 156 R N 2.238 122.632 120.500 -0.176 0.000 2.083 156 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 156 R C 0.535 176.693 176.300 -0.236 0.000 1.137 156 R CA 2.117 58.122 56.100 -0.158 0.000 0.951 156 R CB 0.040 30.277 30.300 -0.105 0.000 0.851 156 R HN 0.917 nan 8.270 nan 0.000 0.434 157 C N -5.150 113.940 119.300 -0.351 0.000 3.165 157 C HA 0.494 4.953 4.460 -0.000 0.000 0.345 157 C C -1.491 173.165 174.990 -0.556 0.000 1.367 157 C CA -1.715 57.036 59.018 -0.445 0.000 1.205 157 C CB 0.586 28.209 27.740 -0.195 0.000 1.447 157 C HN 0.287 nan 8.230 nan 0.000 0.451 158 Y N 0.324 120.539 120.300 -0.142 0.000 2.524 158 Y HA 0.648 5.198 4.550 -0.001 0.000 0.344 158 Y C 0.891 176.800 175.900 0.015 0.000 1.012 158 Y CA -0.471 57.552 58.100 -0.128 0.000 1.068 158 Y CB 1.848 40.059 38.460 -0.415 0.000 1.249 158 Y HN 0.916 nan 8.280 nan 0.000 0.468 159 S N 0.766 116.618 115.700 0.254 0.000 2.560 159 S HA 0.226 4.696 4.470 -0.000 0.000 0.284 159 S C 0.851 175.632 174.600 0.300 0.000 1.327 159 S CA 0.197 58.523 58.200 0.209 0.000 1.055 159 S CB 0.515 63.807 63.200 0.154 0.000 0.868 159 S HN 0.829 nan 8.310 nan 0.000 0.506 160 A N 3.939 126.889 122.820 0.216 0.000 2.275 160 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 160 A C 0.892 178.530 177.584 0.090 0.000 1.201 160 A CA 0.048 52.196 52.037 0.185 0.000 0.843 160 A CB 0.034 19.126 19.000 0.154 0.000 0.873 160 A HN 0.751 nan 8.150 nan 0.000 0.492 161 E N 1.143 121.393 120.200 0.084 0.000 2.232 161 E HA 0.266 4.615 4.350 -0.000 0.000 0.296 161 E C -0.540 176.080 176.600 0.033 0.000 1.372 161 E CA 0.104 56.531 56.400 0.045 0.000 1.527 161 E CB -0.066 29.660 29.700 0.042 0.000 1.424 161 E HN 0.442 nan 8.360 nan 0.000 0.485 162 V N -3.018 116.904 119.914 0.013 0.000 3.040 162 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 162 V C 0.065 176.138 176.094 -0.035 0.000 1.115 162 V CA -1.139 61.154 62.300 -0.011 0.000 0.998 162 V CB 1.996 33.815 31.823 -0.006 0.000 1.042 162 V HN 0.041 nan 8.190 nan 0.000 0.433 163 V N -0.208 119.694 119.914 -0.021 0.000 3.532 163 V HA -0.162 3.958 4.120 -0.000 0.000 0.505 163 V C 0.492 176.611 176.094 0.041 0.000 0.682 163 V CA 0.799 63.110 62.300 0.018 0.000 2.056 163 V CB -1.744 30.095 31.823 0.028 0.000 2.484 163 V HN 1.386 nan 8.190 nan 0.000 0.509 164 T N 5.642 120.242 114.554 0.077 0.000 2.946 164 T HA 0.186 4.536 4.350 -0.000 0.000 0.311 164 T C 1.118 175.876 174.700 0.097 0.000 1.063 164 T CA 0.498 62.636 62.100 0.064 0.000 1.139 164 T CB 0.734 69.662 68.868 0.100 0.000 0.994 164 T HN 0.920 nan 8.240 nan 0.000 0.547 165 L N 2.972 124.192 121.223 -0.004 0.000 2.043 165 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 165 L C 1.804 178.773 176.870 0.164 0.000 1.075 165 L CA 1.909 56.772 54.840 0.037 0.000 0.752 165 L CB -0.557 41.504 42.059 0.003 0.000 0.891 165 L HN 0.737 nan 8.230 nan 0.000 0.432 166 W N -1.220 120.041 121.300 -0.064 0.000 2.465 166 W HA -0.096 4.564 4.660 -0.000 0.000 0.268 166 W C 1.700 177.966 176.519 -0.422 0.000 1.242 166 W CA 0.550 57.733 57.345 -0.270 0.000 1.248 166 W CB -0.959 28.238 29.460 -0.439 0.000 1.118 166 W HN 0.286 nan 8.180 nan 0.000 0.587 167 Y N -0.981 119.529 120.300 0.350 0.000 2.531 167 Y HA 0.274 4.823 4.550 -0.000 0.000 0.249 167 Y C 1.204 177.296 175.900 0.321 0.000 1.168 167 Y CA -0.620 57.678 58.100 0.329 0.000 1.226 167 Y CB -0.272 38.319 38.460 0.217 0.000 1.177 167 Y HN -0.355 nan 8.280 nan 0.000 0.527 168 R N 3.156 123.795 120.500 0.233 0.000 2.340 168 R HA 0.221 4.561 4.340 -0.000 0.000 0.300 168 R C -2.672 173.475 176.300 -0.255 0.000 1.069 168 R CA -1.771 54.340 56.100 0.019 0.000 0.984 168 R CB 0.496 30.767 30.300 -0.049 0.000 1.003 168 R HN -0.050 nan 8.270 nan 0.000 0.459 169 P HA 0.112 nan 4.420 nan 0.000 0.274 169 P C -2.353 174.453 177.300 -0.824 0.000 1.231 169 P CA -1.459 60.929 63.100 -1.186 0.000 0.790 169 P CB 0.884 32.152 31.700 -0.720 0.000 0.951 170 P HA -0.188 nan 4.420 nan 0.000 0.218 170 P C 1.112 178.343 177.300 -0.115 0.000 1.149 170 P CA 1.557 64.324 63.100 -0.554 0.000 0.817 170 P CB -0.211 31.245 31.700 -0.408 0.000 0.785 171 D N 0.117 120.561 120.400 0.075 0.000 2.144 171 D HA -0.104 4.535 4.640 -0.000 0.000 0.199 171 D C 1.859 178.275 176.300 0.195 0.000 0.984 171 D CA 1.007 55.246 54.000 0.399 0.000 0.834 171 D CB -1.177 39.848 40.800 0.374 0.000 0.955 171 D HN 0.075 nan 8.370 nan 0.000 0.465 172 V N 0.831 120.733 119.914 -0.019 0.000 2.591 172 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 172 V C 2.753 178.826 176.094 -0.034 0.000 1.053 172 V CA 0.754 63.032 62.300 -0.037 0.000 1.068 172 V CB -0.478 31.230 31.823 -0.193 0.000 0.689 172 V HN 0.133 nan 8.190 nan 0.000 0.462 173 L N -1.258 119.879 121.223 -0.144 0.000 2.201 173 L HA -0.072 4.267 4.340 -0.000 0.000 0.212 173 L C 1.945 178.767 176.870 -0.080 0.000 1.105 173 L CA 1.595 56.322 54.840 -0.188 0.000 0.775 173 L CB -0.398 41.426 42.059 -0.391 0.000 0.913 173 L HN 0.271 nan 8.230 nan 0.000 0.440 174 F N -0.284 119.683 119.950 0.027 0.000 2.731 174 F HA 0.172 4.699 4.527 -0.001 0.000 0.304 174 F C 1.559 177.407 175.800 0.080 0.000 1.133 174 F CA 0.109 58.153 58.000 0.074 0.000 1.380 174 F CB 0.167 39.239 39.000 0.121 0.000 1.079 174 F HN 0.211 nan 8.300 nan 0.000 0.550 175 G N 1.027 109.961 108.800 0.223 0.000 2.149 175 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 175 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 175 G C 0.230 175.239 174.900 0.181 0.000 1.018 175 G CA -0.179 45.022 45.100 0.168 0.000 0.728 175 G HN 0.581 nan 8.290 nan 0.000 0.508 176 A N -0.223 122.729 122.820 0.220 0.000 2.548 176 A HA 0.519 4.839 4.320 -0.000 0.000 0.247 176 A C 1.356 179.117 177.584 0.296 0.000 1.067 176 A CA 1.000 53.188 52.037 0.251 0.000 0.757 176 A CB 0.313 19.495 19.000 0.303 0.000 0.996 176 A HN 0.316 nan 8.150 nan 0.000 0.504 177 K N 1.773 122.286 120.400 0.189 0.000 2.355 177 K HA 0.249 4.568 4.320 -0.000 0.000 0.198 177 K C -0.483 176.105 176.600 -0.020 0.000 1.039 177 K CA 0.442 56.794 56.287 0.108 0.000 1.075 177 K CB 0.299 32.816 32.500 0.029 0.000 0.870 177 K HN 0.681 nan 8.250 nan 0.000 0.540 178 L N 2.137 123.389 121.223 0.048 0.000 2.377 178 L HA 0.361 4.701 4.340 -0.000 0.000 0.270 178 L C -1.163 175.781 176.870 0.123 0.000 0.991 178 L CA -1.154 53.679 54.840 -0.011 0.000 0.851 178 L CB 0.825 42.880 42.059 -0.006 0.000 1.218 178 L HN 0.033 nan 8.230 nan 0.000 0.420 179 Y N 1.118 121.538 120.300 0.199 0.000 2.615 179 Y HA 0.847 5.397 4.550 -0.001 0.000 0.341 179 Y C -0.078 175.805 175.900 -0.028 0.000 1.089 179 Y CA -1.057 57.083 58.100 0.066 0.000 1.049 179 Y CB 1.265 39.737 38.460 0.020 0.000 1.296 179 Y HN 0.408 nan 8.280 nan 0.000 0.470 180 S N -1.090 114.654 115.700 0.073 0.000 2.993 180 S HA 0.286 4.755 4.470 -0.000 0.000 0.281 180 S C 0.983 175.381 174.600 -0.337 0.000 1.033 180 S CA -0.011 58.040 58.200 -0.248 0.000 0.950 180 S CB 0.322 63.395 63.200 -0.212 0.000 1.349 180 S HN 1.027 nan 8.310 nan 0.000 0.652 181 T N 0.236 114.446 114.554 -0.574 0.000 2.946 181 T HA -0.110 4.239 4.350 -0.000 0.000 0.271 181 T C 1.939 176.408 174.700 -0.386 0.000 1.104 181 T CA 1.568 63.237 62.100 -0.717 0.000 1.114 181 T CB -1.291 66.996 68.868 -0.969 0.000 0.867 181 T HN 0.794 nan 8.240 nan 0.000 0.513 182 S N 1.426 117.008 115.700 -0.198 0.000 2.440 182 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 182 S C 1.920 176.504 174.600 -0.026 0.000 1.010 182 S CA 0.841 58.996 58.200 -0.074 0.000 0.972 182 S CB -0.924 62.249 63.200 -0.045 0.000 0.774 182 S HN 0.649 nan 8.310 nan 0.000 0.501 183 I N 1.847 122.371 120.570 -0.077 0.000 2.179 183 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 183 I C 1.540 177.670 176.117 0.021 0.000 1.088 183 I CA 1.960 63.195 61.300 -0.108 0.000 1.357 183 I CB -0.214 37.583 38.000 -0.339 0.000 1.051 183 I HN 0.167 nan 8.210 nan 0.000 0.409 184 D N 0.402 120.838 120.400 0.058 0.000 2.183 184 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 184 D C 2.218 178.603 176.300 0.142 0.000 0.969 184 D CA 1.007 55.084 54.000 0.128 0.000 0.842 184 D CB -0.088 40.842 40.800 0.217 0.000 0.957 184 D HN 0.325 nan 8.370 nan 0.000 0.484 185 M N -0.374 119.311 119.600 0.141 0.000 2.175 185 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 185 M C 2.102 178.483 176.300 0.136 0.000 1.063 185 M CA 0.744 56.115 55.300 0.118 0.000 1.119 185 M CB -1.196 31.456 32.600 0.087 0.000 1.377 185 M HN 0.304 nan 8.290 nan 0.000 0.415 186 W N 1.501 122.806 121.300 0.008 0.000 2.355 186 W HA -0.164 4.496 4.660 -0.001 0.000 0.309 186 W C 1.961 178.532 176.519 0.087 0.000 1.206 186 W CA 1.856 59.218 57.345 0.028 0.000 1.284 186 W CB -0.486 28.967 29.460 -0.012 0.000 1.145 186 W HN 0.227 nan 8.180 nan 0.000 0.502 187 S N 1.195 117.082 115.700 0.311 0.000 2.383 187 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 187 S C 2.129 176.797 174.600 0.113 0.000 1.030 187 S CA 1.700 60.059 58.200 0.264 0.000 1.002 187 S CB -0.838 62.496 63.200 0.224 0.000 0.829 187 S HN 0.369 nan 8.310 nan 0.000 0.467 188 A N 1.577 124.427 122.820 0.050 0.000 1.933 188 A HA 0.082 4.401 4.320 -0.000 0.000 0.218 188 A C 2.333 179.932 177.584 0.025 0.000 1.175 188 A CA 1.659 53.703 52.037 0.012 0.000 0.628 188 A CB -1.366 17.627 19.000 -0.011 0.000 0.814 188 A HN 0.521 nan 8.150 nan 0.000 0.444 189 G N -0.885 107.892 108.800 -0.039 0.000 2.418 189 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 189 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 189 G C 1.575 176.420 174.900 -0.092 0.000 1.158 189 G CA 1.298 46.352 45.100 -0.078 0.000 0.771 189 G HN 0.521 nan 8.290 nan 0.000 0.545 190 C N 0.230 119.455 119.300 -0.125 0.000 2.429 190 C HA 0.049 4.508 4.460 -0.000 0.000 0.277 190 C C 2.829 177.884 174.990 0.109 0.000 1.262 190 C CA 0.467 59.463 59.018 -0.035 0.000 1.733 190 C CB -0.976 26.857 27.740 0.154 0.000 2.010 190 C HN 0.466 nan 8.230 nan 0.000 0.483 191 I N -0.068 120.615 120.570 0.187 0.000 2.202 191 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 191 I C 2.415 178.682 176.117 0.251 0.000 1.091 191 I CA 1.373 62.800 61.300 0.213 0.000 1.368 191 I CB -0.545 37.526 38.000 0.118 0.000 1.058 191 I HN 0.197 nan 8.210 nan 0.000 0.410 192 F N 1.969 121.923 119.950 0.006 0.000 2.115 192 F HA -0.331 4.195 4.527 -0.000 0.000 0.300 192 F C 2.434 178.198 175.800 -0.060 0.000 1.092 192 F CA 1.439 59.422 58.000 -0.028 0.000 1.245 192 F CB -0.869 38.066 39.000 -0.108 0.000 0.995 192 F HN 0.076 nan 8.300 nan 0.000 0.481 193 A N -0.167 122.601 122.820 -0.087 0.000 1.930 193 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 193 A C 2.164 179.637 177.584 -0.186 0.000 1.175 193 A CA 1.534 53.411 52.037 -0.267 0.000 0.627 193 A CB -0.731 18.076 19.000 -0.320 0.000 0.815 193 A HN 0.535 nan 8.150 nan 0.000 0.443 194 E N -0.499 119.654 120.200 -0.079 0.000 2.051 194 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 194 E C 1.861 178.425 176.600 -0.061 0.000 0.991 194 E CA 1.117 57.452 56.400 -0.108 0.000 0.799 194 E CB -0.329 29.381 29.700 0.016 0.000 0.748 194 E HN 0.394 nan 8.360 nan 0.000 0.449 195 L N 0.769 122.114 121.223 0.204 0.000 2.013 195 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 195 L C 2.104 179.069 176.870 0.159 0.000 1.073 195 L CA 1.947 56.993 54.840 0.344 0.000 0.753 195 L CB -0.791 41.539 42.059 0.452 0.000 0.890 195 L HN 0.070 nan 8.230 nan 0.000 0.432 196 A N -2.115 120.707 122.820 0.003 0.000 2.370 196 A HA 0.108 4.428 4.320 -0.000 0.000 0.238 196 A C 1.552 179.057 177.584 -0.130 0.000 1.289 196 A CA 0.441 52.419 52.037 -0.099 0.000 0.885 196 A CB -0.404 18.394 19.000 -0.336 0.000 0.961 196 A HN 0.505 nan 8.150 nan 0.000 0.499 197 N N -1.294 117.333 118.700 -0.122 0.000 3.327 197 N HA 0.394 5.134 4.740 -0.000 0.000 0.196 197 N C 0.621 176.060 175.510 -0.120 0.000 1.296 197 N CA 1.365 54.333 53.050 -0.136 0.000 1.122 197 N CB 0.350 38.728 38.487 -0.181 0.000 1.279 197 N HN 0.201 nan 8.380 nan 0.000 0.559 198 A N -1.292 121.422 122.820 -0.177 0.000 2.653 198 A HA 0.508 4.828 4.320 -0.000 0.000 0.231 198 A C 0.725 178.114 177.584 -0.326 0.000 1.146 198 A CA 0.619 52.546 52.037 -0.184 0.000 1.024 198 A CB -0.475 18.439 19.000 -0.144 0.000 1.202 198 A HN 0.928 nan 8.150 nan 0.000 0.543 199 G N 0.422 108.903 108.800 -0.531 0.000 2.225 199 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 199 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 199 G C 0.020 174.521 174.900 -0.664 0.000 1.024 199 G CA 0.548 44.957 45.100 -1.151 0.000 0.784 199 G HN 0.497 nan 8.290 nan 0.000 0.507 200 R N -0.239 120.036 120.500 -0.374 0.000 2.532 200 R HA 0.449 4.788 4.340 -0.000 0.000 0.295 200 R C -2.503 173.659 176.300 -0.230 0.000 0.968 200 R CA -2.326 53.627 56.100 -0.245 0.000 0.916 200 R CB 0.869 31.039 30.300 -0.217 0.000 1.124 200 R HN 0.034 nan 8.270 nan 0.000 0.463 201 P HA -0.054 nan 4.420 nan 0.000 0.262 201 P C 0.800 177.854 177.300 -0.411 0.000 1.182 201 P CA -0.133 62.813 63.100 -0.257 0.000 0.761 201 P CB 0.517 31.990 31.700 -0.378 0.000 0.795 202 L N 3.823 124.751 121.223 -0.491 0.000 2.056 202 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 202 L C 0.522 176.894 176.870 -0.831 0.000 1.078 202 L CA 1.885 56.265 54.840 -0.767 0.000 0.749 202 L CB -0.497 40.896 42.059 -1.109 0.000 0.901 202 L HN 0.213 nan 8.230 nan 0.000 0.433 203 F N 0.989 120.741 119.950 -0.330 0.000 2.531 203 F HA 0.401 4.928 4.527 -0.001 0.000 0.333 203 F C -2.089 173.361 175.800 -0.583 0.000 1.292 203 F CA -2.856 54.943 58.000 -0.335 0.000 1.184 203 F CB 0.116 39.007 39.000 -0.182 0.000 1.426 203 F HN 0.004 nan 8.300 nan 0.000 0.559 204 P HA 0.162 nan 4.420 nan 0.000 0.231 204 P C 0.566 177.486 177.300 -0.634 0.000 1.811 204 P CA 0.275 62.490 63.100 -1.475 0.000 1.051 204 P CB 0.442 31.401 31.700 -1.236 0.000 1.951 205 G N 1.633 110.307 108.800 -0.209 0.000 2.476 205 G HA2 0.066 4.025 3.960 -0.000 0.000 0.269 205 G HA3 0.066 4.025 3.960 -0.000 0.000 0.269 205 G C 0.698 175.766 174.900 0.279 0.000 1.195 205 G CA -0.622 44.521 45.100 0.072 0.000 0.843 205 G HN 0.259 nan 8.290 nan 0.000 0.545 206 N N -0.493 118.299 118.700 0.153 0.000 2.416 206 N HA 0.109 4.849 4.740 -0.000 0.000 0.177 206 N C -0.418 175.155 175.510 0.104 0.000 1.036 206 N CA 0.769 53.907 53.050 0.146 0.000 0.901 206 N CB 0.255 38.794 38.487 0.087 0.000 0.976 206 N HN 0.780 nan 8.380 nan 0.000 0.444 207 D N -2.933 117.515 120.400 0.081 0.000 2.738 207 D HA 0.071 4.711 4.640 -0.000 0.000 0.308 207 D C 0.469 176.784 176.300 0.024 0.000 1.311 207 D CA -0.733 53.295 54.000 0.048 0.000 0.799 207 D CB 0.915 41.738 40.800 0.038 0.000 1.332 207 D HN -0.337 nan 8.370 nan 0.000 0.441 208 V N 0.040 119.958 119.914 0.006 0.000 2.282 208 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 208 V C 1.809 177.875 176.094 -0.045 0.000 1.057 208 V CA 2.414 64.695 62.300 -0.032 0.000 1.032 208 V CB -0.643 31.170 31.823 -0.018 0.000 0.645 208 V HN 0.698 nan 8.190 nan 0.000 0.447 209 D N -0.362 120.054 120.400 0.026 0.000 2.097 209 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 209 D C 1.919 178.262 176.300 0.070 0.000 0.989 209 D CA 1.887 55.947 54.000 0.100 0.000 0.827 209 D CB -0.034 40.831 40.800 0.108 0.000 0.966 209 D HN 0.529 nan 8.370 nan 0.000 0.456 210 D N -0.243 120.176 120.400 0.032 0.000 2.178 210 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 210 D C 2.004 178.262 176.300 -0.070 0.000 0.980 210 D CA 1.036 55.041 54.000 0.007 0.000 0.842 210 D CB 0.005 40.818 40.800 0.021 0.000 0.948 210 D HN 0.050 nan 8.370 nan 0.000 0.472 211 Q N -0.071 119.668 119.800 -0.102 0.000 2.050 211 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 211 Q C 2.141 177.902 176.000 -0.398 0.000 0.980 211 Q CA 1.303 56.998 55.803 -0.180 0.000 0.840 211 Q CB -0.410 28.248 28.738 -0.133 0.000 0.898 211 Q HN 0.396 nan 8.270 nan 0.000 0.424 212 L N -0.019 120.891 121.223 -0.521 0.000 2.046 212 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 212 L C 2.452 178.755 176.870 -0.945 0.000 1.077 212 L CA 1.562 55.803 54.840 -0.999 0.000 0.747 212 L CB -0.323 41.006 42.059 -1.217 0.000 0.896 212 L HN 0.180 nan 8.230 nan 0.000 0.432 213 K N -0.365 119.814 120.400 -0.369 0.000 2.057 213 K HA -0.153 4.166 4.320 -0.000 0.000 0.207 213 K C 2.260 178.721 176.600 -0.232 0.000 1.049 213 K CA 1.283 57.517 56.287 -0.088 0.000 0.931 213 K CB -0.011 32.552 32.500 0.104 0.000 0.714 213 K HN 0.150 nan 8.250 nan 0.000 0.440 214 R N 0.239 120.600 120.500 -0.232 0.000 2.096 214 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 214 R C 2.216 178.382 176.300 -0.224 0.000 1.127 214 R CA 1.365 57.370 56.100 -0.159 0.000 0.968 214 R CB -0.257 30.010 30.300 -0.054 0.000 0.861 214 R HN 0.199 nan 8.270 nan 0.000 0.440 215 I N -0.335 119.894 120.570 -0.568 0.000 2.202 215 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 215 I C 1.595 177.630 176.117 -0.136 0.000 1.091 215 I CA 1.074 61.933 61.300 -0.735 0.000 1.368 215 I CB -0.131 37.356 38.000 -0.855 0.000 1.058 215 I HN 0.045 nan 8.210 nan 0.000 0.410 216 F N 0.679 120.532 119.950 -0.161 0.000 2.259 216 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 216 F C 2.587 178.360 175.800 -0.044 0.000 1.088 216 F CA 0.887 58.889 58.000 0.002 0.000 1.358 216 F CB -1.066 38.028 39.000 0.157 0.000 1.040 216 F HN -0.021 nan 8.300 nan 0.000 0.505 217 R N 0.103 120.510 120.500 -0.154 0.000 2.120 217 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 217 R C 2.086 178.358 176.300 -0.048 0.000 1.123 217 R CA 1.187 57.077 56.100 -0.350 0.000 0.975 217 R CB -0.360 29.671 30.300 -0.449 0.000 0.866 217 R HN 0.310 nan 8.270 nan 0.000 0.446 218 L N -0.561 120.696 121.223 0.057 0.000 2.253 218 L HA 0.071 4.410 4.340 -0.000 0.000 0.205 218 L C 1.315 178.262 176.870 0.127 0.000 1.078 218 L CA 1.207 56.110 54.840 0.104 0.000 0.805 218 L CB 0.047 42.216 42.059 0.183 0.000 0.963 218 L HN 0.129 nan 8.230 nan 0.000 0.459 219 L N 0.281 121.611 121.223 0.178 0.000 2.529 219 L HA 0.471 4.811 4.340 -0.000 0.000 0.223 219 L C 0.849 177.818 176.870 0.164 0.000 1.113 219 L CA 0.628 55.576 54.840 0.179 0.000 0.861 219 L CB -0.924 41.278 42.059 0.238 0.000 1.012 219 L HN 0.367 nan 8.230 nan 0.000 0.461 220 G N -0.485 108.426 108.800 0.185 0.000 2.722 220 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 220 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 220 G C -0.089 174.894 174.900 0.139 0.000 1.282 220 G CA -0.419 44.786 45.100 0.175 0.000 0.817 220 G HN 0.008 nan 8.290 nan 0.000 0.605 221 T N 5.036 119.635 114.554 0.075 0.000 2.779 221 T HA 0.491 4.840 4.350 -0.000 0.000 0.296 221 T C -1.421 173.165 174.700 -0.189 0.000 0.938 221 T CA -0.083 61.859 62.100 -0.263 0.000 1.119 221 T CB 1.129 69.912 68.868 -0.141 0.000 0.891 221 T HN 0.627 nan 8.240 nan 0.000 0.526 222 P HA 0.171 nan 4.420 nan 0.000 0.271 222 P C 0.262 177.569 177.300 0.012 0.000 1.216 222 P CA -0.368 62.740 63.100 0.013 0.000 0.776 222 P CB 0.449 32.288 31.700 0.232 0.000 0.881 223 T N -1.903 112.678 114.554 0.044 0.000 2.880 223 T HA 0.186 4.536 4.350 -0.000 0.000 0.279 223 T C 1.247 175.962 174.700 0.026 0.000 0.990 223 T CA -0.593 61.517 62.100 0.017 0.000 0.938 223 T CB 0.763 69.639 68.868 0.014 0.000 1.206 223 T HN 0.530 nan 8.240 nan 0.000 0.573 224 E N -0.255 119.932 120.200 -0.023 0.000 2.427 224 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 224 E C 1.361 177.968 176.600 0.012 0.000 1.028 224 E CA 0.509 56.883 56.400 -0.042 0.000 0.864 224 E CB -0.041 29.601 29.700 -0.097 0.000 0.813 224 E HN 0.658 nan 8.360 nan 0.000 0.514 225 E N 1.187 121.403 120.200 0.026 0.000 2.046 225 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 225 E C 2.022 178.661 176.600 0.066 0.000 0.982 225 E CA 1.127 57.549 56.400 0.036 0.000 0.800 225 E CB 0.022 29.739 29.700 0.027 0.000 0.756 225 E HN 0.436 nan 8.360 nan 0.000 0.449 226 Q N -1.371 118.483 119.800 0.090 0.000 2.187 226 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 226 Q C 0.411 176.539 176.000 0.215 0.000 0.957 226 Q CA 0.760 56.636 55.803 0.121 0.000 0.857 226 Q CB 0.258 29.065 28.738 0.116 0.000 0.929 226 Q HN 0.149 nan 8.270 nan 0.000 0.453 227 W N 1.035 122.326 121.300 -0.016 0.000 2.162 227 W HA 0.339 4.999 4.660 -0.001 0.000 0.292 227 W C -2.677 173.809 176.519 -0.054 0.000 0.998 227 W CA -2.801 54.532 57.345 -0.019 0.000 1.570 227 W CB 0.932 30.392 29.460 -0.001 0.000 1.644 227 W HN -0.046 nan 8.180 nan 0.000 0.360 228 P HA -0.167 nan 4.420 nan 0.000 0.220 228 P C 1.482 178.706 177.300 -0.128 0.000 1.148 228 P CA 2.039 65.128 63.100 -0.018 0.000 0.803 228 P CB -0.037 31.675 31.700 0.021 0.000 0.782 229 S N -1.911 113.755 115.700 -0.057 0.000 2.603 229 S HA 0.028 4.497 4.470 -0.000 0.000 0.220 229 S C 1.955 176.300 174.600 -0.425 0.000 0.967 229 S CA -0.087 58.037 58.200 -0.127 0.000 0.920 229 S CB -1.088 62.156 63.200 0.073 0.000 0.773 229 S HN -0.037 nan 8.310 nan 0.000 0.529 230 M N 2.801 121.836 119.600 -0.940 0.000 2.089 230 M HA -0.177 4.303 4.480 -0.000 0.000 0.257 230 M C 2.201 177.774 176.300 -1.212 0.000 1.071 230 M CA 2.340 56.775 55.300 -1.443 0.000 1.096 230 M CB -0.881 30.712 32.600 -1.678 0.000 1.330 230 M HN 0.632 nan 8.290 nan 0.000 0.403 231 T N -2.629 111.278 114.554 -1.078 0.000 3.072 231 T HA -0.045 4.304 4.350 -0.000 0.000 0.266 231 T C 1.303 175.682 174.700 -0.535 0.000 1.127 231 T CA 1.047 62.503 62.100 -1.073 0.000 1.107 231 T CB -0.263 68.216 68.868 -0.649 0.000 0.910 231 T HN 0.368 nan 8.240 nan 0.000 0.513 232 K N 0.326 120.493 120.400 -0.388 0.000 2.404 232 K HA 0.395 4.715 4.320 -0.000 0.000 0.194 232 K C 0.279 176.802 176.600 -0.128 0.000 1.023 232 K CA -0.105 56.064 56.287 -0.196 0.000 1.094 232 K CB 0.004 32.423 32.500 -0.135 0.000 0.841 232 K HN 0.399 nan 8.250 nan 0.000 0.523 233 L N 1.613 122.738 121.223 -0.164 0.000 2.426 233 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 233 L C -1.437 175.447 176.870 0.024 0.000 1.169 233 L CA -1.500 53.322 54.840 -0.030 0.000 0.836 233 L CB 0.506 42.572 42.059 0.011 0.000 1.112 233 L HN -0.071 nan 8.230 nan 0.000 0.465 234 P HA -0.158 nan 4.420 nan 0.000 0.216 234 P C 0.177 177.521 177.300 0.073 0.000 1.150 234 P CA 1.351 64.486 63.100 0.058 0.000 0.843 234 P CB 0.198 31.938 31.700 0.066 0.000 0.787 235 D N -2.807 117.663 120.400 0.118 0.000 2.670 235 D HA 0.055 4.695 4.640 -0.000 0.000 0.255 235 D C -0.145 176.243 176.300 0.147 0.000 1.286 235 D CA -0.440 53.640 54.000 0.134 0.000 0.830 235 D CB -0.295 40.605 40.800 0.167 0.000 1.065 235 D HN 0.187 nan 8.370 nan 0.000 0.486 236 Y N 3.399 123.624 120.300 -0.127 0.000 2.442 236 Y HA 0.090 4.640 4.550 -0.001 0.000 0.330 236 Y C 0.218 175.984 175.900 -0.223 0.000 1.129 236 Y CA -0.239 57.574 58.100 -0.477 0.000 1.365 236 Y CB 0.436 38.532 38.460 -0.608 0.000 1.233 236 Y HN -0.112 nan 8.280 nan 0.000 0.529 237 K N 6.160 125.889 120.400 -1.119 0.000 2.508 237 K HA 0.608 4.927 4.320 -0.000 0.000 0.260 237 K C -3.336 172.704 176.600 -0.934 0.000 0.949 237 K CA -2.314 53.464 56.287 -0.847 0.000 0.834 237 K CB 1.992 34.328 32.500 -0.273 0.000 1.365 237 K HN 0.254 nan 8.250 nan 0.000 0.437 238 P HA 0.030 nan 4.420 nan 0.000 0.268 238 P C -1.359 175.901 177.300 -0.066 0.000 1.204 238 P CA 0.141 63.128 63.100 -0.189 0.000 0.768 238 P CB 0.093 31.733 31.700 -0.100 0.000 0.842 239 Y N 2.780 123.098 120.300 0.030 0.000 2.528 239 Y HA 0.430 4.980 4.550 -0.000 0.000 0.335 239 Y C -1.587 174.311 175.900 -0.002 0.000 1.093 239 Y CA -2.213 55.958 58.100 0.119 0.000 1.134 239 Y CB 0.178 38.880 38.460 0.404 0.000 1.253 239 Y HN 0.354 nan 8.280 nan 0.000 0.478 240 P HA 0.049 nan 4.420 nan 0.000 0.266 240 P C -0.746 176.354 177.300 -0.333 0.000 1.193 240 P CA 0.141 63.092 63.100 -0.248 0.000 0.770 240 P CB 0.419 31.840 31.700 -0.465 0.000 0.836 241 M N 2.778 122.206 119.600 -0.287 0.000 2.201 241 M HA 0.196 4.675 4.480 -0.000 0.000 0.345 241 M C -0.590 175.579 176.300 -0.217 0.000 1.352 241 M CA -0.174 55.019 55.300 -0.178 0.000 1.218 241 M CB -1.007 31.541 32.600 -0.085 0.000 1.512 241 M HN 0.311 nan 8.290 nan 0.000 0.447 242 Y N 4.202 124.549 120.300 0.078 0.000 2.310 242 Y HA 0.386 4.935 4.550 -0.000 0.000 0.326 242 Y C -1.593 174.343 175.900 0.060 0.000 1.151 242 Y CA -2.049 56.099 58.100 0.080 0.000 1.195 242 Y CB 0.126 38.657 38.460 0.119 0.000 1.210 242 Y HN 0.483 nan 8.280 nan 0.000 0.483 243 P HA 0.120 nan 4.420 nan 0.000 0.271 243 P C -0.656 176.719 177.300 0.125 0.000 1.218 243 P CA -0.276 62.899 63.100 0.125 0.000 0.780 243 P CB 1.162 32.917 31.700 0.093 0.000 0.901 244 A N 2.045 124.921 122.820 0.094 0.000 3.159 244 A HA 0.326 4.646 4.320 -0.000 0.000 0.301 244 A C 0.869 178.489 177.584 0.060 0.000 1.271 244 A CA -0.116 51.973 52.037 0.086 0.000 0.998 244 A CB -0.735 18.313 19.000 0.081 0.000 1.101 244 A HN 0.515 nan 8.150 nan 0.000 0.610 245 T N -2.168 112.417 114.554 0.052 0.000 3.040 245 T HA 0.075 4.424 4.350 -0.000 0.000 0.266 245 T C 0.607 175.320 174.700 0.023 0.000 1.005 245 T CA 0.116 62.236 62.100 0.034 0.000 0.906 245 T CB -0.004 68.882 68.868 0.030 0.000 1.082 245 T HN 0.305 nan 8.240 nan 0.000 0.531 246 T N 4.614 119.183 114.554 0.026 0.000 2.759 246 T HA 0.209 4.558 4.350 -0.000 0.000 0.273 246 T C 0.718 175.414 174.700 -0.006 0.000 0.938 246 T CA -0.102 62.003 62.100 0.009 0.000 1.197 246 T CB -0.163 68.712 68.868 0.010 0.000 0.887 246 T HN 0.534 nan 8.240 nan 0.000 0.540 247 S N 4.281 119.971 115.700 -0.016 0.000 2.549 247 S HA 0.144 4.614 4.470 -0.000 0.000 0.283 247 S C 1.372 175.942 174.600 -0.049 0.000 1.320 247 S CA -0.852 57.331 58.200 -0.027 0.000 1.058 247 S CB 0.297 63.482 63.200 -0.026 0.000 0.882 247 S HN 0.644 nan 8.310 nan 0.000 0.498 248 L N 3.621 124.806 121.223 -0.063 0.000 2.450 248 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 248 L C 2.235 179.037 176.870 -0.113 0.000 1.149 248 L CA 0.280 55.059 54.840 -0.101 0.000 0.816 248 L CB -0.771 41.214 42.059 -0.123 0.000 0.932 248 L HN 0.676 nan 8.230 nan 0.000 0.449 249 V N -0.141 119.722 119.914 -0.086 0.000 2.282 249 V HA -0.341 3.778 4.120 -0.000 0.000 0.249 249 V C 2.142 178.182 176.094 -0.091 0.000 1.057 249 V CA 2.071 64.321 62.300 -0.082 0.000 1.032 249 V CB -0.570 31.219 31.823 -0.057 0.000 0.645 249 V HN 0.586 nan 8.190 nan 0.000 0.447 250 N N -0.404 118.246 118.700 -0.084 0.000 2.446 250 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 250 N C 1.577 177.020 175.510 -0.112 0.000 1.054 250 N CA 0.776 53.775 53.050 -0.086 0.000 0.905 250 N CB 0.561 39.006 38.487 -0.070 0.000 0.973 250 N HN 0.370 nan 8.380 nan 0.000 0.448 251 V N 0.605 120.439 119.914 -0.134 0.000 2.788 251 V HA -0.043 4.077 4.120 -0.000 0.000 0.251 251 V C 0.923 176.895 176.094 -0.204 0.000 1.068 251 V CA 0.884 63.079 62.300 -0.174 0.000 1.090 251 V CB 0.256 31.965 31.823 -0.190 0.000 0.710 251 V HN 0.152 nan 8.190 nan 0.000 0.467 252 V N -2.301 117.493 119.914 -0.200 0.000 2.467 252 V HA 0.432 4.552 4.120 -0.000 0.000 0.260 252 V C -1.786 174.208 176.094 -0.168 0.000 0.963 252 V CA -1.333 60.832 62.300 -0.226 0.000 0.856 252 V CB 0.910 32.528 31.823 -0.341 0.000 1.087 252 V HN 0.165 nan 8.190 nan 0.000 0.467 253 P HA -0.046 nan 4.420 nan 0.000 0.226 253 P C 1.048 178.304 177.300 -0.073 0.000 1.153 253 P CA 1.064 64.110 63.100 -0.090 0.000 0.777 253 P CB 0.307 31.961 31.700 -0.076 0.000 0.794 254 K N -1.133 119.220 120.400 -0.077 0.000 2.459 254 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 254 K C 0.553 177.135 176.600 -0.029 0.000 1.030 254 K CA 0.071 56.334 56.287 -0.039 0.000 1.026 254 K CB -0.040 32.449 32.500 -0.017 0.000 0.809 254 K HN 0.198 nan 8.250 nan 0.000 0.504 255 L N 2.979 124.155 121.223 -0.077 0.000 2.295 255 L HA 0.143 4.483 4.340 -0.000 0.000 0.285 255 L C 0.215 177.061 176.870 -0.041 0.000 1.035 255 L CA -0.699 54.099 54.840 -0.070 0.000 0.806 255 L CB 1.161 43.085 42.059 -0.225 0.000 1.214 255 L HN 0.140 nan 8.230 nan 0.000 0.426 256 N N 2.602 121.311 118.700 0.015 0.000 2.322 256 N HA 0.222 4.962 4.740 -0.000 0.000 0.270 256 N C 0.874 176.388 175.510 0.008 0.000 1.286 256 N CA 0.056 53.115 53.050 0.016 0.000 0.948 256 N CB -0.050 38.462 38.487 0.041 0.000 1.164 256 N HN 0.532 nan 8.380 nan 0.000 0.551 257 A N -0.735 122.094 122.820 0.015 0.000 1.978 257 A HA -0.146 4.173 4.320 -0.000 0.000 0.220 257 A C 2.009 179.619 177.584 0.044 0.000 1.170 257 A CA 2.022 54.068 52.037 0.014 0.000 0.636 257 A CB -1.447 17.564 19.000 0.017 0.000 0.810 257 A HN 0.777 nan 8.150 nan 0.000 0.448 258 T N -0.433 114.174 114.554 0.088 0.000 2.777 258 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 258 T C 1.990 176.789 174.700 0.165 0.000 1.040 258 T CA 1.318 63.524 62.100 0.176 0.000 1.141 258 T CB -0.570 68.414 68.868 0.193 0.000 0.868 258 T HN 0.577 nan 8.240 nan 0.000 0.444 259 G N 1.558 110.415 108.800 0.095 0.000 2.418 259 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 259 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 259 G C 1.719 176.470 174.900 -0.248 0.000 1.158 259 G CA 0.287 45.290 45.100 -0.161 0.000 0.771 259 G HN 0.399 nan 8.290 nan 0.000 0.545 260 R N 0.046 120.447 120.500 -0.165 0.000 2.115 260 R HA -0.043 4.296 4.340 -0.000 0.000 0.230 260 R C 2.220 178.448 176.300 -0.121 0.000 1.111 260 R CA 1.345 57.338 56.100 -0.178 0.000 0.976 260 R CB -0.326 29.901 30.300 -0.122 0.000 0.870 260 R HN 0.465 nan 8.270 nan 0.000 0.445 261 D N 0.585 120.956 120.400 -0.048 0.000 2.117 261 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 261 D C 1.824 178.078 176.300 -0.077 0.000 0.987 261 D CA 0.638 54.647 54.000 0.015 0.000 0.829 261 D CB 0.080 40.976 40.800 0.160 0.000 0.961 261 D HN 0.002 nan 8.370 nan 0.000 0.460 262 L N 0.228 121.256 121.223 -0.325 0.000 2.042 262 L HA -0.053 4.286 4.340 -0.000 0.000 0.210 262 L C 2.016 178.785 176.870 -0.169 0.000 1.076 262 L CA 1.427 55.953 54.840 -0.523 0.000 0.749 262 L CB -0.896 40.681 42.059 -0.803 0.000 0.893 262 L HN 0.268 nan 8.230 nan 0.000 0.432 263 L N -0.818 120.343 121.223 -0.103 0.000 2.093 263 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 263 L C 2.478 179.284 176.870 -0.106 0.000 1.085 263 L CA 1.619 56.407 54.840 -0.088 0.000 0.755 263 L CB -0.597 41.273 42.059 -0.316 0.000 0.904 263 L HN 0.398 nan 8.230 nan 0.000 0.435 264 Q N -0.632 119.112 119.800 -0.095 0.000 2.124 264 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 264 Q C 1.878 177.863 176.000 -0.026 0.000 0.977 264 Q CA 1.675 57.446 55.803 -0.052 0.000 0.850 264 Q CB -0.111 28.610 28.738 -0.028 0.000 0.901 264 Q HN 0.612 nan 8.270 nan 0.000 0.429 265 N N -0.260 118.426 118.700 -0.025 0.000 2.457 265 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 265 N C 1.501 177.010 175.510 -0.001 0.000 1.050 265 N CA 0.619 53.669 53.050 0.001 0.000 0.906 265 N CB 0.260 38.759 38.487 0.020 0.000 0.968 265 N HN 0.242 nan 8.380 nan 0.000 0.445 266 L N 0.305 121.511 121.223 -0.029 0.000 2.168 266 L HA 0.096 4.436 4.340 -0.000 0.000 0.203 266 L C 1.026 177.857 176.870 -0.066 0.000 1.078 266 L CA 0.525 55.346 54.840 -0.031 0.000 0.780 266 L CB 0.041 42.073 42.059 -0.045 0.000 0.939 266 L HN -0.004 nan 8.230 nan 0.000 0.451 267 L N 1.512 122.647 121.223 -0.146 0.000 2.648 267 L HA 0.171 4.510 4.340 -0.000 0.000 0.238 267 L C -0.286 176.632 176.870 0.080 0.000 1.316 267 L CA -0.153 54.510 54.840 -0.296 0.000 1.241 267 L CB -0.318 41.500 42.059 -0.402 0.000 1.499 267 L HN 0.015 nan 8.230 nan 0.000 0.411 268 K N -0.205 120.325 120.400 0.216 0.000 2.213 268 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 268 K C 0.716 177.434 176.600 0.197 0.000 1.002 268 K CA -0.346 56.042 56.287 0.168 0.000 0.868 268 K CB 1.981 34.509 32.500 0.046 0.000 1.093 268 K HN 0.256 nan 8.250 nan 0.000 0.454 269 C N 1.533 120.872 119.300 0.064 0.000 2.413 269 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 269 C C 1.413 175.833 174.990 -0.951 0.000 1.248 269 C CA 0.387 59.228 59.018 -0.294 0.000 1.742 269 C CB -0.738 26.979 27.740 -0.038 0.000 2.017 269 C HN 0.797 nan 8.230 nan 0.000 0.481 270 N N 1.718 119.887 118.700 -0.885 0.000 2.416 270 N HA 0.027 4.767 4.740 -0.000 0.000 0.265 270 N C -1.370 173.826 175.510 -0.524 0.000 1.195 270 N CA -0.969 51.415 53.050 -1.110 0.000 0.943 270 N CB 1.020 39.159 38.487 -0.581 0.000 1.115 270 N HN 0.249 nan 8.380 nan 0.000 0.481 271 P HA -0.185 nan 4.420 nan 0.000 0.216 271 P C 1.348 178.591 177.300 -0.096 0.000 1.150 271 P CA 0.947 63.941 63.100 -0.177 0.000 0.843 271 P CB 0.209 31.854 31.700 -0.091 0.000 0.787 272 V N 0.243 120.103 119.914 -0.089 0.000 2.392 272 V HA -0.224 3.895 4.120 -0.000 0.000 0.249 272 V C 2.542 178.618 176.094 -0.029 0.000 1.059 272 V CA 1.858 64.138 62.300 -0.034 0.000 1.051 272 V CB -1.359 30.462 31.823 -0.003 0.000 0.658 272 V HN 0.183 nan 8.190 nan 0.000 0.455 273 Q N -0.811 118.957 119.800 -0.053 0.000 2.444 273 Q HA 0.061 4.400 4.340 -0.000 0.000 0.206 273 Q C 0.793 176.790 176.000 -0.004 0.000 0.948 273 Q CA 0.074 55.863 55.803 -0.025 0.000 0.946 273 Q CB 0.134 28.851 28.738 -0.036 0.000 1.027 273 Q HN 0.571 nan 8.270 nan 0.000 0.513 274 R N 0.989 121.487 120.500 -0.005 0.000 2.347 274 R HA 0.191 4.531 4.340 -0.000 0.000 0.304 274 R C -0.147 176.169 176.300 0.026 0.000 1.072 274 R CA -0.315 55.800 56.100 0.025 0.000 0.980 274 R CB 0.637 30.965 30.300 0.047 0.000 0.986 274 R HN 0.164 nan 8.270 nan 0.000 0.448 275 I N 2.490 123.081 120.570 0.035 0.000 2.880 275 I HA -0.135 4.035 4.170 -0.000 0.000 0.296 275 I C 0.602 176.745 176.117 0.044 0.000 1.220 275 I CA 0.687 62.013 61.300 0.045 0.000 1.435 275 I CB 0.650 38.682 38.000 0.053 0.000 1.339 275 I HN 0.720 nan 8.210 nan 0.000 0.583 276 S N 5.854 121.583 115.700 0.049 0.000 2.632 276 S HA 0.451 4.921 4.470 -0.000 0.000 0.267 276 S C 1.102 175.746 174.600 0.074 0.000 1.276 276 S CA -0.211 58.022 58.200 0.055 0.000 0.998 276 S CB 1.630 64.860 63.200 0.050 0.000 0.953 276 S HN 0.842 nan 8.310 nan 0.000 0.547 277 A N 0.973 123.855 122.820 0.103 0.000 1.908 277 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 277 A C 2.139 179.743 177.584 0.032 0.000 1.181 277 A CA 1.723 53.799 52.037 0.064 0.000 0.627 277 A CB -1.266 17.779 19.000 0.074 0.000 0.818 277 A HN 1.004 nan 8.150 nan 0.000 0.445 278 E N -0.293 119.938 120.200 0.052 0.000 2.085 278 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 278 E C 1.937 178.575 176.600 0.063 0.000 0.994 278 E CA 1.682 58.108 56.400 0.044 0.000 0.801 278 E CB -0.101 29.632 29.700 0.056 0.000 0.743 278 E HN 0.795 nan 8.360 nan 0.000 0.453 279 E N -0.173 120.074 120.200 0.079 0.000 2.158 279 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 279 E C 1.949 178.640 176.600 0.153 0.000 0.982 279 E CA 0.649 57.111 56.400 0.104 0.000 0.823 279 E CB -0.029 29.728 29.700 0.094 0.000 0.766 279 E HN 0.257 nan 8.360 nan 0.000 0.468 280 A N 1.343 124.247 122.820 0.140 0.000 1.933 280 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 280 A C 2.170 179.960 177.584 0.342 0.000 1.175 280 A CA 0.974 53.127 52.037 0.194 0.000 0.628 280 A CB -0.614 18.452 19.000 0.109 0.000 0.814 280 A HN 0.144 nan 8.150 nan 0.000 0.444 281 L N -0.880 120.448 121.223 0.176 0.000 2.191 281 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 281 L C 2.420 179.473 176.870 0.306 0.000 1.103 281 L CA 1.300 56.197 54.840 0.095 0.000 0.769 281 L CB -0.381 41.585 42.059 -0.156 0.000 0.908 281 L HN 0.496 nan 8.230 nan 0.000 0.438 282 Q N -1.715 118.239 119.800 0.257 0.000 2.403 282 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 282 Q C 0.489 176.644 176.000 0.258 0.000 0.932 282 Q CA -0.144 55.798 55.803 0.231 0.000 0.945 282 Q CB 0.090 28.915 28.738 0.145 0.000 1.045 282 Q HN 0.403 nan 8.270 nan 0.000 0.511 283 H N 2.131 121.350 119.070 0.247 0.000 2.815 283 H HA 0.014 4.570 4.556 -0.001 0.000 0.350 283 H C -1.572 173.850 175.328 0.157 0.000 1.080 283 H CA -1.413 54.737 56.048 0.170 0.000 1.433 283 H CB 1.300 31.142 29.762 0.133 0.000 1.432 283 H HN -0.025 nan 8.280 nan 0.000 0.592 284 P HA -0.185 nan 4.420 nan 0.000 0.226 284 P C 1.185 178.558 177.300 0.123 0.000 1.146 284 P CA 0.916 64.009 63.100 -0.012 0.000 0.773 284 P CB -0.267 31.355 31.700 -0.130 0.000 0.772 285 Y N 0.480 120.882 120.300 0.170 0.000 2.224 285 Y HA -0.153 4.397 4.550 -0.001 0.000 0.289 285 Y C 1.561 177.274 175.900 -0.311 0.000 1.146 285 Y CA 1.545 59.569 58.100 -0.127 0.000 1.182 285 Y CB -0.756 37.502 38.460 -0.338 0.000 0.983 285 Y HN -0.213 nan 8.280 nan 0.000 0.524 286 F N -0.255 119.717 119.950 0.037 0.000 2.727 286 F HA 0.090 4.617 4.527 -0.000 0.000 0.302 286 F C 2.431 178.228 175.800 -0.005 0.000 1.097 286 F CA 0.428 58.378 58.000 -0.084 0.000 1.330 286 F CB -0.943 38.136 39.000 0.132 0.000 1.084 286 F HN 0.075 nan 8.300 nan 0.000 0.578 287 S N -0.260 115.527 115.700 0.145 0.000 2.428 287 S HA -0.225 4.244 4.470 -0.000 0.000 0.240 287 S C 0.102 174.760 174.600 0.097 0.000 1.036 287 S CA 1.516 59.784 58.200 0.113 0.000 1.009 287 S CB -0.977 62.257 63.200 0.057 0.000 0.803 287 S HN 0.448 nan 8.310 nan 0.000 0.486 288 D N -0.510 119.942 120.400 0.087 0.000 2.757 288 D HA 0.713 5.352 4.640 -0.000 0.000 0.249 288 D C -0.863 175.541 176.300 0.173 0.000 1.168 288 D CA -0.766 53.288 54.000 0.090 0.000 0.870 288 D CB 0.828 41.657 40.800 0.048 0.000 1.411 288 D HN 0.161 nan 8.370 nan 0.000 0.525 289 F N 0.253 120.135 119.950 -0.112 0.000 3.129 289 F HA 0.457 4.984 4.527 -0.000 0.000 0.326 289 F C 0.112 175.779 175.800 -0.222 0.000 1.202 289 F CA -1.178 56.696 58.000 -0.210 0.000 0.929 289 F CB 0.796 39.579 39.000 -0.362 0.000 1.473 289 F HN 0.573 nan 8.300 nan 0.000 0.512 290 C N -1.027 117.547 119.300 -1.211 0.000 2.426 290 C HA 0.317 4.776 4.460 -0.000 0.000 0.318 290 C C -0.546 174.127 174.990 -0.530 0.000 1.451 290 C CA 0.691 59.257 59.018 -0.755 0.000 2.090 290 C CB -1.768 25.536 27.740 -0.727 0.000 2.151 290 C HN 0.615 nan 8.230 nan 0.000 0.608 291 P HA 0.046 nan 4.420 nan 0.000 0.221 291 P C -1.728 175.546 177.300 -0.044 0.000 1.145 291 P CA 1.441 64.411 63.100 -0.217 0.000 0.795 291 P CB -1.260 30.421 31.700 -0.031 0.000 0.775 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.153 63.100 0.089 0.000 0.800 292 P CB 0.000 31.799 31.700 0.165 0.000 0.726