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 3c23_1_B DATA FIRST_RESID 7 DATA SEQUENCE VPQELIEKIK LISPGTELRK ALDDIINANF GALIFLVDDP KKYEDVIQGG DATA SEQUENCE FWLDTDFSAE KLYELSKMDG AIVLSEDITK IYYANVHLVP DPTIPTGETG DATA SEQUENCE TRHRTAERLA KQTGKVVIAV SRRRNIISLY YKNYKYVVNQ VDFLISKVTQ DATA SEQUENCE AISTLEKYKD NFNKLLSELE VLELENRVTL ADVVRTLAKG FELLRIVEEI DATA SEQUENCE RPYIVELGEE GRLARMQLRE LTEDVDDLLV LLIMDYSSEE VEEETAQNIL DATA SEQUENCE QDFITRREPS PISISRVLGY DVQQAAQLDD VLVSARGYRL LKTVARIPLS DATA SEQUENCE IGYNVVRMFK TLDQISKASV EDLKKVEGIG EKRARAISES ISSLKHRKT 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.077 176.094 -0.029 0.000 1.182 7 V CA 0.000 62.305 62.300 0.009 0.000 1.235 7 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 8 P HA 0.177 nan 4.420 nan 0.000 0.265 8 P C 0.670 177.911 177.300 -0.098 0.000 1.193 8 P CA -0.046 63.029 63.100 -0.042 0.000 0.765 8 P CB 0.785 32.483 31.700 -0.004 0.000 0.823 9 Q N 2.673 122.440 119.800 -0.054 0.000 2.234 9 Q HA -0.241 4.101 4.340 0.004 0.000 0.206 9 Q C 1.765 177.716 176.000 -0.082 0.000 0.980 9 Q CA 1.801 57.565 55.803 -0.065 0.000 0.869 9 Q CB -0.385 28.334 28.738 -0.033 0.000 0.912 9 Q HN 0.621 nan 8.270 nan 0.000 0.436 10 E N -0.968 119.203 120.200 -0.049 0.000 2.110 10 E HA -0.198 4.155 4.350 0.004 0.000 0.193 10 E C 1.621 178.161 176.600 -0.100 0.000 0.988 10 E CA 1.253 57.658 56.400 0.008 0.000 0.804 10 E CB -0.122 29.660 29.700 0.137 0.000 0.745 10 E HN 0.433 nan 8.360 nan 0.000 0.458 11 L N 0.596 121.652 121.223 -0.279 0.000 2.209 11 L HA 0.073 4.415 4.340 0.004 0.000 0.207 11 L C 1.970 178.604 176.870 -0.393 0.000 1.094 11 L CA 1.069 55.652 54.840 -0.428 0.000 0.790 11 L CB -0.122 41.521 42.059 -0.692 0.000 0.932 11 L HN 0.176 nan 8.230 nan 0.000 0.447 12 I N -0.332 120.052 120.570 -0.310 0.000 2.361 12 I HA -0.193 3.980 4.170 0.004 0.000 0.251 12 I C 2.186 178.156 176.117 -0.246 0.000 1.133 12 I CA 0.727 61.858 61.300 -0.281 0.000 1.413 12 I CB -0.354 37.532 38.000 -0.190 0.000 1.073 12 I HN 0.301 nan 8.210 nan 0.000 0.424 13 E N 0.997 121.064 120.200 -0.222 0.000 2.106 13 E HA -0.153 4.199 4.350 0.004 0.000 0.192 13 E C 2.075 178.530 176.600 -0.241 0.000 0.984 13 E CA 0.917 57.201 56.400 -0.193 0.000 0.806 13 E CB -0.107 29.498 29.700 -0.159 0.000 0.750 13 E HN 0.362 nan 8.360 nan 0.000 0.458 14 K N 0.527 120.723 120.400 -0.340 0.000 2.217 14 K HA 0.045 4.368 4.320 0.004 0.000 0.202 14 K C 2.201 178.632 176.600 -0.283 0.000 1.051 14 K CA 0.324 56.395 56.287 -0.359 0.000 0.952 14 K CB -0.162 32.000 32.500 -0.563 0.000 0.736 14 K HN 0.225 nan 8.250 nan 0.000 0.453 15 I N 0.982 121.354 120.570 -0.329 0.000 2.439 15 I HA -0.214 3.958 4.170 0.004 0.000 0.251 15 I C 1.868 177.863 176.117 -0.204 0.000 1.139 15 I CA 0.987 62.086 61.300 -0.336 0.000 1.438 15 I CB -0.120 37.553 38.000 -0.545 0.000 1.085 15 I HN 0.113 nan 8.210 nan 0.000 0.427 16 K N 0.777 121.068 120.400 -0.182 0.000 2.280 16 K HA -0.114 4.208 4.320 0.004 0.000 0.202 16 K C 1.958 178.500 176.600 -0.097 0.000 1.047 16 K CA 1.054 57.268 56.287 -0.121 0.000 0.942 16 K CB -0.096 32.337 32.500 -0.111 0.000 0.739 16 K HN 0.335 nan 8.250 nan 0.000 0.457 17 L N 0.869 122.024 121.223 -0.114 0.000 2.275 17 L HA -0.075 4.267 4.340 0.004 0.000 0.215 17 L C 1.890 178.723 176.870 -0.061 0.000 1.119 17 L CA 0.868 55.652 54.840 -0.094 0.000 0.790 17 L CB -0.190 41.801 42.059 -0.113 0.000 0.919 17 L HN 0.273 nan 8.230 nan 0.000 0.443 18 I N -5.095 115.446 120.570 -0.049 0.000 3.947 18 I HA 0.266 4.438 4.170 0.004 0.000 0.327 18 I C 0.252 176.372 176.117 0.004 0.000 1.519 18 I CA -0.417 60.877 61.300 -0.009 0.000 1.122 18 I CB 0.222 38.230 38.000 0.014 0.000 1.146 18 I HN -0.124 nan 8.210 nan 0.000 0.442 19 S N 2.826 118.517 115.700 -0.014 0.000 2.585 19 S HA 0.307 4.780 4.470 0.004 0.000 0.273 19 S C -2.285 172.322 174.600 0.012 0.000 1.339 19 S CA -0.656 57.543 58.200 -0.002 0.000 1.028 19 S CB 0.051 63.239 63.200 -0.019 0.000 0.906 19 S HN 0.136 nan 8.310 nan 0.000 0.528 20 P HA 0.184 nan 4.420 nan 0.000 0.265 20 P C 1.039 178.349 177.300 0.017 0.000 1.187 20 P CA 1.138 64.253 63.100 0.025 0.000 0.766 20 P CB 0.233 31.950 31.700 0.029 0.000 0.820 21 G N 1.348 110.160 108.800 0.019 0.000 2.284 21 G HA2 -0.201 3.761 3.960 0.004 0.000 0.216 21 G HA3 -0.201 3.761 3.960 0.004 0.000 0.216 21 G C 0.291 175.203 174.900 0.020 0.000 1.009 21 G CA 0.176 45.285 45.100 0.016 0.000 0.625 21 G HN 0.780 nan 8.290 nan 0.000 0.501 22 T N -0.498 114.069 114.554 0.022 0.000 2.913 22 T HA 0.594 4.946 4.350 0.004 0.000 0.297 22 T C 1.096 175.833 174.700 0.061 0.000 1.029 22 T CA 0.362 62.480 62.100 0.029 0.000 1.104 22 T CB 1.840 70.714 68.868 0.010 0.000 0.964 22 T HN 0.034 nan 8.240 nan 0.000 0.532 23 E N 0.532 120.791 120.200 0.098 0.000 2.204 23 E HA -0.084 4.268 4.350 0.004 0.000 0.195 23 E C 1.715 178.460 176.600 0.242 0.000 0.990 23 E CA 0.495 56.998 56.400 0.173 0.000 0.821 23 E CB -0.253 29.613 29.700 0.277 0.000 0.750 23 E HN 0.625 nan 8.360 nan 0.000 0.477 24 L N 0.967 122.292 121.223 0.170 0.000 2.072 24 L HA -0.080 4.262 4.340 0.004 0.000 0.205 24 L C 2.348 179.289 176.870 0.118 0.000 1.079 24 L CA 1.571 56.499 54.840 0.146 0.000 0.752 24 L CB -0.377 41.677 42.059 -0.007 0.000 0.906 24 L HN -0.087 nan 8.230 nan 0.000 0.436 25 R N 0.089 120.635 120.500 0.078 0.000 2.092 25 R HA -0.160 4.183 4.340 0.004 0.000 0.231 25 R C 2.304 178.645 176.300 0.068 0.000 1.119 25 R CA 1.796 57.935 56.100 0.066 0.000 0.970 25 R CB -0.458 29.870 30.300 0.046 0.000 0.864 25 R HN 0.362 nan 8.270 nan 0.000 0.440 26 K N -0.410 120.030 120.400 0.068 0.000 2.063 26 K HA -0.096 4.226 4.320 0.004 0.000 0.208 26 K C 1.822 178.452 176.600 0.049 0.000 1.048 26 K CA 1.595 57.908 56.287 0.044 0.000 0.928 26 K CB -0.246 32.277 32.500 0.037 0.000 0.713 26 K HN 0.289 nan 8.250 nan 0.000 0.442 27 A N 0.838 123.720 122.820 0.103 0.000 1.855 27 A HA -0.094 4.229 4.320 0.004 0.000 0.215 27 A C 2.057 179.730 177.584 0.149 0.000 1.191 27 A CA 1.223 53.343 52.037 0.139 0.000 0.613 27 A CB -0.667 18.468 19.000 0.225 0.000 0.829 27 A HN 0.282 nan 8.150 nan 0.000 0.442 28 L N -0.271 121.034 121.223 0.137 0.000 2.127 28 L HA -0.210 4.132 4.340 0.004 0.000 0.211 28 L C 1.951 178.884 176.870 0.105 0.000 1.089 28 L CA 1.310 56.226 54.840 0.128 0.000 0.757 28 L CB -0.689 41.433 42.059 0.104 0.000 0.899 28 L HN 0.335 nan 8.230 nan 0.000 0.434 29 D N 0.010 120.453 120.400 0.072 0.000 2.117 29 D HA -0.158 4.485 4.640 0.004 0.000 0.198 29 D C 1.775 178.092 176.300 0.029 0.000 0.982 29 D CA 1.162 55.188 54.000 0.043 0.000 0.828 29 D CB -0.144 40.668 40.800 0.021 0.000 0.967 29 D HN 0.275 nan 8.370 nan 0.000 0.464 30 D N 0.490 120.890 120.400 0.000 0.000 2.144 30 D HA -0.085 4.557 4.640 0.004 0.000 0.199 30 D C 2.255 178.629 176.300 0.124 0.000 0.984 30 D CA 0.386 54.330 54.000 -0.093 0.000 0.834 30 D CB -0.247 40.333 40.800 -0.367 0.000 0.955 30 D HN 0.280 nan 8.370 nan 0.000 0.465 31 I N 0.502 121.239 120.570 0.277 0.000 2.286 31 I HA -0.214 3.958 4.170 0.004 0.000 0.248 31 I C 2.167 178.414 176.117 0.217 0.000 1.115 31 I CA 0.492 62.029 61.300 0.395 0.000 1.392 31 I CB -0.046 38.150 38.000 0.326 0.000 1.065 31 I HN 0.009 nan 8.210 nan 0.000 0.418 32 I N 1.012 121.657 120.570 0.124 0.000 2.163 32 I HA -0.246 3.926 4.170 0.004 0.000 0.240 32 I C 2.217 178.341 176.117 0.012 0.000 1.081 32 I CA 1.555 62.893 61.300 0.064 0.000 1.353 32 I CB -1.365 36.666 38.000 0.051 0.000 1.054 32 I HN 0.323 nan 8.210 nan 0.000 0.407 33 N N 1.448 120.150 118.700 0.004 0.000 2.205 33 N HA -0.136 4.606 4.740 0.004 0.000 0.186 33 N C 1.607 177.071 175.510 -0.076 0.000 1.015 33 N CA 1.534 54.565 53.050 -0.032 0.000 0.862 33 N CB -0.198 38.267 38.487 -0.037 0.000 0.986 33 N HN 0.354 nan 8.380 nan 0.000 0.429 34 A N 0.326 123.090 122.820 -0.094 0.000 2.251 34 A HA 0.084 4.406 4.320 0.004 0.000 0.209 34 A C 0.323 177.544 177.584 -0.605 0.000 1.187 34 A CA -0.169 51.684 52.037 -0.307 0.000 0.823 34 A CB -0.080 18.823 19.000 -0.161 0.000 0.846 34 A HN 0.203 nan 8.150 nan 0.000 0.486 35 N N -1.211 117.314 118.700 -0.292 0.000 2.735 35 N HA -0.155 4.587 4.740 0.004 0.000 0.248 35 N C -0.848 174.547 175.510 -0.193 0.000 1.083 35 N CA 1.060 53.985 53.050 -0.207 0.000 0.703 35 N CB -1.513 36.866 38.487 -0.179 0.000 1.005 35 N HN 0.429 nan 8.380 nan 0.000 0.550 36 F N 0.281 120.279 119.950 0.079 0.000 2.411 36 F HA 0.697 5.226 4.527 0.004 0.000 0.324 36 F C 1.683 177.518 175.800 0.058 0.000 1.086 36 F CA -0.271 57.764 58.000 0.058 0.000 1.028 36 F CB 0.633 39.663 39.000 0.050 0.000 1.284 36 F HN -0.043 nan 8.300 nan 0.000 0.501 37 G N -0.741 108.221 108.800 0.270 0.000 0.000 37 G HA2 0.788 4.750 3.960 0.004 0.000 0.000 37 G HA3 0.788 4.750 3.960 0.004 0.000 0.000 37 G C -1.757 173.218 174.900 0.125 0.000 0.000 37 G CA -0.457 44.738 45.100 0.158 0.000 0.000 37 G HN 0.963 nan 8.290 nan 0.000 0.000 38 A N -1.400 121.468 122.820 0.080 0.000 2.583 38 A HA 0.588 4.911 4.320 0.004 0.000 0.292 38 A C -2.210 175.391 177.584 0.028 0.000 1.045 38 A CA -0.444 51.629 52.037 0.061 0.000 0.672 38 A CB 1.598 20.652 19.000 0.091 0.000 1.283 38 A HN 1.645 nan 8.150 nan 0.000 0.419 39 L N 2.541 123.781 121.223 0.029 0.000 2.529 39 L HA 0.602 4.944 4.340 0.004 0.000 0.260 39 L C -1.556 175.349 176.870 0.059 0.000 0.997 39 L CA -0.299 54.546 54.840 0.009 0.000 0.885 39 L CB 1.134 43.174 42.059 -0.031 0.000 1.185 39 L HN 0.589 nan 8.230 nan 0.000 0.442 40 I N 4.378 125.001 120.570 0.088 0.000 2.359 40 I HA 0.333 4.505 4.170 0.004 0.000 0.294 40 I C -0.609 175.629 176.117 0.202 0.000 0.987 40 I CA -0.466 60.914 61.300 0.133 0.000 1.225 40 I CB 1.302 39.367 38.000 0.108 0.000 1.366 40 I HN 0.424 nan 8.210 nan 0.000 0.466 41 F N 7.829 127.791 119.950 0.021 0.000 2.402 41 F HA 0.500 5.029 4.527 0.004 0.000 0.355 41 F C -0.957 174.847 175.800 0.005 0.000 1.123 41 F CA -1.606 56.391 58.000 -0.004 0.000 1.021 41 F CB 1.125 40.112 39.000 -0.021 0.000 1.160 41 F HN 0.129 nan 8.300 nan 0.000 0.451 42 L N 7.623 128.861 121.223 0.025 0.000 2.259 42 L HA 0.487 4.829 4.340 0.004 0.000 0.288 42 L C -0.310 176.348 176.870 -0.354 0.000 1.051 42 L CA -0.635 54.122 54.840 -0.138 0.000 0.824 42 L CB 0.895 42.922 42.059 -0.053 0.000 1.206 42 L HN 0.441 nan 8.230 nan 0.000 0.429 43 V N -0.752 118.925 119.914 -0.394 0.000 2.823 43 V HA 0.604 4.726 4.120 0.004 0.000 0.312 43 V C 0.203 176.254 176.094 -0.072 0.000 1.072 43 V CA -0.631 61.427 62.300 -0.403 0.000 0.937 43 V CB 2.195 33.594 31.823 -0.706 0.000 1.013 43 V HN 0.500 nan 8.190 nan 0.000 0.430 44 D N 1.217 121.617 120.400 -0.000 0.000 2.347 44 D HA 0.177 4.819 4.640 0.004 0.000 0.213 44 D C -0.159 176.188 176.300 0.078 0.000 0.985 44 D CA 1.178 55.220 54.000 0.069 0.000 0.879 44 D CB 0.316 41.155 40.800 0.065 0.000 0.919 44 D HN 0.822 nan 8.370 nan 0.000 0.526 45 D N -1.984 118.448 120.400 0.054 0.000 2.738 45 D HA 0.132 4.774 4.640 0.004 0.000 0.218 45 D C -2.235 174.065 176.300 -0.000 0.000 1.345 45 D CA -1.475 52.516 54.000 -0.014 0.000 0.943 45 D CB 2.010 42.823 40.800 0.022 0.000 1.514 45 D HN -0.222 nan 8.370 nan 0.000 0.585 46 P HA -0.048 nan 4.420 nan 0.000 0.217 46 P C 1.019 178.374 177.300 0.092 0.000 1.150 46 P CA 1.087 64.186 63.100 -0.001 0.000 0.832 46 P CB 0.398 32.078 31.700 -0.033 0.000 0.787 47 K N 0.075 120.475 120.400 0.000 0.000 2.160 47 K HA -0.166 4.156 4.320 0.004 0.000 0.206 47 K C 1.891 178.447 176.600 -0.074 0.000 1.047 47 K CA 1.377 57.647 56.287 -0.029 0.000 0.930 47 K CB -0.298 32.170 32.500 -0.054 0.000 0.720 47 K HN 0.187 nan 8.250 nan 0.000 0.450 48 K N -0.247 120.071 120.400 -0.136 0.000 2.288 48 K HA -0.087 4.235 4.320 0.004 0.000 0.201 48 K C 0.517 176.757 176.600 -0.600 0.000 1.048 48 K CA 0.978 57.025 56.287 -0.400 0.000 0.956 48 K CB 0.181 32.328 32.500 -0.588 0.000 0.746 48 K HN 0.199 nan 8.250 nan 0.000 0.461 49 Y N 0.761 121.083 120.300 0.035 0.000 2.720 49 Y HA 0.101 4.653 4.550 0.004 0.000 0.268 49 Y C 1.032 176.971 175.900 0.065 0.000 1.142 49 Y CA -0.597 57.557 58.100 0.090 0.000 1.193 49 Y CB -0.025 38.565 38.460 0.216 0.000 1.176 49 Y HN 0.124 nan 8.280 nan 0.000 0.542 50 E N -0.445 119.804 120.200 0.081 0.000 2.265 50 E HA -0.189 4.164 4.350 0.004 0.000 0.196 50 E C 0.524 177.132 176.600 0.014 0.000 0.996 50 E CA 1.550 57.976 56.400 0.044 0.000 0.832 50 E CB -0.051 29.652 29.700 0.005 0.000 0.756 50 E HN 0.477 nan 8.360 nan 0.000 0.491 51 D N 1.439 121.849 120.400 0.016 0.000 2.183 51 D HA -0.101 4.541 4.640 0.004 0.000 0.203 51 D C 2.158 178.446 176.300 -0.019 0.000 0.969 51 D CA 1.737 55.730 54.000 -0.010 0.000 0.842 51 D CB 0.341 41.133 40.800 -0.013 0.000 0.957 51 D HN 0.352 nan 8.370 nan 0.000 0.484 52 V N -1.027 118.904 119.914 0.027 0.000 3.590 52 V HA 0.211 4.334 4.120 0.004 0.000 0.265 52 V C 0.993 177.051 176.094 -0.060 0.000 1.239 52 V CA -0.005 62.281 62.300 -0.023 0.000 1.117 52 V CB -0.266 31.560 31.823 0.005 0.000 0.818 52 V HN -0.051 nan 8.190 nan 0.000 0.451 53 I N 2.286 122.841 120.570 -0.026 0.000 2.330 53 I HA 0.453 4.626 4.170 0.004 0.000 0.286 53 I C -0.319 175.703 176.117 -0.158 0.000 1.025 53 I CA -0.026 61.209 61.300 -0.108 0.000 1.197 53 I CB 1.063 38.961 38.000 -0.170 0.000 1.358 53 I HN 0.316 nan 8.210 nan 0.000 0.467 54 Q N 4.256 123.968 119.800 -0.145 0.000 2.348 54 Q HA 0.658 5.000 4.340 0.004 0.000 0.271 54 Q C 0.617 176.577 176.000 -0.067 0.000 1.067 54 Q CA -0.673 55.067 55.803 -0.105 0.000 0.839 54 Q CB 2.513 31.184 28.738 -0.110 0.000 1.354 54 Q HN 0.812 nan 8.270 nan 0.000 0.447 55 G N 1.023 109.794 108.800 -0.048 0.000 2.582 55 G HA2 -0.103 3.859 3.960 0.004 0.000 0.288 55 G HA3 -0.103 3.859 3.960 0.004 0.000 0.288 55 G C 0.469 175.319 174.900 -0.085 0.000 1.247 55 G CA 0.071 45.134 45.100 -0.061 0.000 0.972 55 G HN 1.511 nan 8.290 nan 0.000 0.557 56 G N -2.285 106.392 108.800 -0.205 0.000 2.692 56 G HA2 0.231 4.193 3.960 0.004 0.000 0.248 56 G HA3 0.231 4.193 3.960 0.004 0.000 0.248 56 G C -0.117 174.578 174.900 -0.342 0.000 1.340 56 G CA 0.484 45.432 45.100 -0.253 0.000 0.896 56 G HN 1.690 nan 8.290 nan 0.000 0.570 57 F N -1.014 119.103 119.950 0.279 0.000 2.522 57 F HA 0.593 5.122 4.527 0.004 0.000 0.324 57 F C 0.419 176.447 175.800 0.380 0.000 1.077 57 F CA -0.749 57.419 58.000 0.280 0.000 0.944 57 F CB 1.771 40.860 39.000 0.148 0.000 1.175 57 F HN 0.658 nan 8.300 nan 0.000 0.468 58 W N 4.941 126.396 121.300 0.259 0.000 2.308 58 W HA 0.329 4.991 4.660 0.004 0.000 0.311 58 W C -1.042 175.468 176.519 -0.016 0.000 1.088 58 W CA -0.619 56.671 57.345 -0.090 0.000 1.309 58 W CB 1.054 30.434 29.460 -0.132 0.000 1.229 58 W HN 0.478 nan 8.180 nan 0.000 0.427 59 L N 4.304 125.194 121.223 -0.555 0.000 2.347 59 L HA 0.020 4.363 4.340 0.004 0.000 0.196 59 L C 1.046 177.472 176.870 -0.740 0.000 1.072 59 L CA 1.174 55.736 54.840 -0.464 0.000 0.817 59 L CB -1.443 40.467 42.059 -0.248 0.000 1.029 59 L HN 0.573 nan 8.230 nan 0.000 0.478 60 D N 0.372 120.170 120.400 -1.003 0.000 2.803 60 D HA -0.206 4.436 4.640 0.004 0.000 0.233 60 D C 0.029 176.072 176.300 -0.428 0.000 1.182 60 D CA 0.896 54.390 54.000 -0.843 0.000 0.726 60 D CB -0.619 39.518 40.800 -1.106 0.000 0.987 60 D HN 0.293 nan 8.370 nan 0.000 0.412 61 T N 0.192 114.540 114.554 -0.343 0.000 2.888 61 T HA 0.413 4.765 4.350 0.004 0.000 0.288 61 T C -0.896 173.700 174.700 -0.174 0.000 1.063 61 T CA -0.762 61.210 62.100 -0.213 0.000 1.010 61 T CB 1.039 69.802 68.868 -0.175 0.000 1.214 61 T HN 0.026 nan 8.240 nan 0.000 0.533 62 D N 1.550 121.880 120.400 -0.116 0.000 2.443 62 D HA 0.196 4.838 4.640 0.004 0.000 0.239 62 D C -0.307 175.962 176.300 -0.051 0.000 1.136 62 D CA 0.213 54.169 54.000 -0.074 0.000 0.879 62 D CB 0.138 40.901 40.800 -0.062 0.000 1.195 62 D HN 0.342 nan 8.370 nan 0.000 0.443 63 F N 1.228 121.102 119.950 -0.127 0.000 2.410 63 F HA 0.369 4.898 4.527 0.004 0.000 0.334 63 F C 0.245 176.006 175.800 -0.066 0.000 1.134 63 F CA -0.234 57.704 58.000 -0.104 0.000 1.227 63 F CB 0.928 39.867 39.000 -0.102 0.000 1.194 63 F HN 0.145 nan 8.300 nan 0.000 0.571 64 S N 3.364 118.161 115.700 -1.506 0.000 2.560 64 S HA 0.552 5.024 4.470 0.004 0.000 0.283 64 S C 0.111 174.031 174.600 -1.134 0.000 1.141 64 S CA -0.245 57.319 58.200 -1.061 0.000 0.902 64 S CB 0.807 63.737 63.200 -0.450 0.000 1.104 64 S HN 1.238 nan 8.310 nan 0.000 0.454 65 A N 3.326 125.744 122.820 -0.670 0.000 1.940 65 A HA -0.047 4.276 4.320 0.004 0.000 0.219 65 A C 1.588 179.098 177.584 -0.124 0.000 1.176 65 A CA 2.279 54.163 52.037 -0.255 0.000 0.631 65 A CB -0.932 18.029 19.000 -0.066 0.000 0.814 65 A HN 0.892 nan 8.150 nan 0.000 0.446 66 E N 0.116 120.235 120.200 -0.135 0.000 2.072 66 E HA -0.134 4.218 4.350 0.004 0.000 0.191 66 E C 2.021 178.622 176.600 0.002 0.000 0.985 66 E CA 1.496 57.886 56.400 -0.015 0.000 0.801 66 E CB -0.148 29.529 29.700 -0.039 0.000 0.750 66 E HN 0.634 nan 8.360 nan 0.000 0.452 67 K N 0.123 120.448 120.400 -0.124 0.000 2.057 67 K HA -0.094 4.228 4.320 0.004 0.000 0.206 67 K C 2.108 178.670 176.600 -0.062 0.000 1.050 67 K CA 0.848 57.068 56.287 -0.111 0.000 0.935 67 K CB -0.193 32.207 32.500 -0.166 0.000 0.715 67 K HN 0.049 nan 8.250 nan 0.000 0.439 68 L N 0.673 121.870 121.223 -0.042 0.000 2.046 68 L HA -0.198 4.144 4.340 0.004 0.000 0.208 68 L C 2.220 179.145 176.870 0.091 0.000 1.077 68 L CA 1.592 56.486 54.840 0.089 0.000 0.747 68 L CB -0.725 41.490 42.059 0.261 0.000 0.896 68 L HN 0.203 nan 8.230 nan 0.000 0.432 69 Y N 0.150 120.453 120.300 0.005 0.000 2.128 69 Y HA -0.312 4.240 4.550 0.004 0.000 0.284 69 Y C 2.550 178.427 175.900 -0.037 0.000 1.154 69 Y CA 2.054 60.168 58.100 0.023 0.000 1.149 69 Y CB -0.102 38.381 38.460 0.038 0.000 0.976 69 Y HN 0.344 nan 8.280 nan 0.000 0.505 70 E N 0.287 120.338 120.200 -0.248 0.000 2.058 70 E HA -0.189 4.164 4.350 0.004 0.000 0.194 70 E C 1.872 178.277 176.600 -0.324 0.000 0.997 70 E CA 1.448 57.629 56.400 -0.366 0.000 0.801 70 E CB -0.424 29.188 29.700 -0.148 0.000 0.746 70 E HN 0.430 nan 8.360 nan 0.000 0.450 71 L N 0.536 121.650 121.223 -0.183 0.000 2.201 71 L HA -0.091 4.251 4.340 0.004 0.000 0.212 71 L C 2.210 178.989 176.870 -0.151 0.000 1.105 71 L CA 1.839 56.605 54.840 -0.124 0.000 0.775 71 L CB -1.109 40.931 42.059 -0.033 0.000 0.913 71 L HN 0.222 nan 8.230 nan 0.000 0.440 72 S N -1.794 113.788 115.700 -0.197 0.000 2.547 72 S HA -0.134 4.339 4.470 0.004 0.000 0.235 72 S C 1.784 176.145 174.600 -0.399 0.000 0.980 72 S CA 0.501 58.589 58.200 -0.186 0.000 0.941 72 S CB -0.304 62.858 63.200 -0.063 0.000 0.763 72 S HN 0.428 nan 8.310 nan 0.000 0.532 73 K N 0.111 120.156 120.400 -0.591 0.000 2.228 73 K HA 0.228 4.550 4.320 0.004 0.000 0.202 73 K C 0.758 177.145 176.600 -0.354 0.000 1.051 73 K CA 0.491 56.319 56.287 -0.764 0.000 0.960 73 K CB -0.083 31.967 32.500 -0.750 0.000 0.743 73 K HN 0.467 nan 8.250 nan 0.000 0.458 74 M N 1.189 120.663 119.600 -0.209 0.000 2.227 74 M HA 0.068 4.550 4.480 0.004 0.000 0.316 74 M C 0.156 176.425 176.300 -0.052 0.000 1.144 74 M CA -0.162 55.089 55.300 -0.082 0.000 1.121 74 M CB 0.732 33.331 32.600 -0.002 0.000 1.440 74 M HN -0.005 nan 8.290 nan 0.000 0.473 75 D N 0.278 120.670 120.400 -0.014 0.000 2.430 75 D HA 0.511 5.154 4.640 0.004 0.000 0.285 75 D C 0.495 176.797 176.300 0.005 0.000 1.210 75 D CA 0.356 54.352 54.000 -0.006 0.000 1.080 75 D CB -0.028 40.767 40.800 -0.008 0.000 1.134 75 D HN 0.809 nan 8.370 nan 0.000 0.562 76 G N -0.762 108.033 108.800 -0.008 0.000 2.804 76 G HA2 0.171 4.134 3.960 0.004 0.000 0.230 76 G HA3 0.171 4.134 3.960 0.004 0.000 0.230 76 G C -0.409 174.505 174.900 0.022 0.000 1.386 76 G CA -0.134 44.965 45.100 -0.003 0.000 0.875 76 G HN 0.716 nan 8.290 nan 0.000 0.557 77 A N -0.715 122.127 122.820 0.037 0.000 2.295 77 A HA 0.815 5.138 4.320 0.004 0.000 0.318 77 A C 0.274 177.923 177.584 0.107 0.000 1.134 77 A CA -0.426 51.646 52.037 0.059 0.000 0.827 77 A CB 0.757 19.781 19.000 0.040 0.000 1.136 77 A HN 1.121 nan 8.150 nan 0.000 0.493 78 I N 1.372 122.019 120.570 0.129 0.000 2.441 78 I HA 0.385 4.557 4.170 0.004 0.000 0.295 78 I C -0.832 175.412 176.117 0.212 0.000 0.994 78 I CA -0.789 60.612 61.300 0.167 0.000 1.144 78 I CB 2.013 40.092 38.000 0.133 0.000 1.314 78 I HN 0.278 nan 8.210 nan 0.000 0.445 79 V N 7.168 127.245 119.914 0.271 0.000 2.357 79 V HA 0.467 4.589 4.120 0.004 0.000 0.284 79 V C -0.001 176.236 176.094 0.238 0.000 1.018 79 V CA -0.487 61.992 62.300 0.299 0.000 0.841 79 V CB 1.364 33.442 31.823 0.426 0.000 0.991 79 V HN 0.478 nan 8.190 nan 0.000 0.437 80 L N 3.385 124.681 121.223 0.122 0.000 2.322 80 L HA 0.658 5.001 4.340 0.004 0.000 0.269 80 L C 0.701 177.584 176.870 0.022 0.000 1.012 80 L CA -0.587 54.254 54.840 0.001 0.000 0.815 80 L CB 2.316 44.318 42.059 -0.095 0.000 1.295 80 L HN 0.742 nan 8.230 nan 0.000 0.438 81 S N -0.789 114.862 115.700 -0.081 0.000 2.600 81 S HA 0.118 4.590 4.470 0.004 0.000 0.265 81 S C 0.663 175.233 174.600 -0.051 0.000 1.325 81 S CA -0.511 57.726 58.200 0.062 0.000 1.002 81 S CB 1.071 64.259 63.200 -0.019 0.000 0.921 81 S HN 0.702 nan 8.310 nan 0.000 0.554 82 E N 0.654 120.839 120.200 -0.024 0.000 2.204 82 E HA -0.146 4.206 4.350 0.004 0.000 0.194 82 E C 0.743 177.291 176.600 -0.087 0.000 0.989 82 E CA 1.305 57.669 56.400 -0.061 0.000 0.824 82 E CB -0.152 29.529 29.700 -0.032 0.000 0.756 82 E HN 0.879 nan 8.360 nan 0.000 0.477 83 D N 0.056 120.408 120.400 -0.079 0.000 2.328 83 D HA -0.057 4.585 4.640 0.004 0.000 0.221 83 D C 0.438 176.646 176.300 -0.154 0.000 1.072 83 D CA -0.094 53.851 54.000 -0.092 0.000 0.850 83 D CB -0.010 40.760 40.800 -0.051 0.000 0.922 83 D HN 0.035 nan 8.370 nan 0.000 0.516 84 I N 1.193 121.616 120.570 -0.244 0.000 6.379 84 I HA -0.261 3.911 4.170 0.004 0.000 0.126 84 I C 0.975 176.886 176.117 -0.343 0.000 1.821 84 I CA 1.205 62.218 61.300 -0.479 0.000 2.063 84 I CB -3.204 34.458 38.000 -0.564 0.000 3.472 84 I HN 0.419 nan 8.210 nan 0.000 0.177 85 T N -3.388 111.070 114.554 -0.159 0.000 2.975 85 T HA 0.227 4.579 4.350 0.004 0.000 0.257 85 T C 0.725 175.408 174.700 -0.029 0.000 1.003 85 T CA 0.039 62.128 62.100 -0.017 0.000 0.932 85 T CB 1.239 70.094 68.868 -0.022 0.000 1.087 85 T HN 0.225 nan 8.240 nan 0.000 0.512 86 K N 0.883 121.180 120.400 -0.172 0.000 2.435 86 K HA 0.602 4.924 4.320 0.004 0.000 0.251 86 K C -1.394 174.958 176.600 -0.414 0.000 0.954 86 K CA -0.687 55.392 56.287 -0.346 0.000 0.820 86 K CB 2.723 34.830 32.500 -0.655 0.000 1.292 86 K HN 0.212 nan 8.250 nan 0.000 0.436 87 I N 2.984 123.331 120.570 -0.371 0.000 2.390 87 I HA 0.192 4.365 4.170 0.004 0.000 0.283 87 I C 0.205 176.097 176.117 -0.375 0.000 1.016 87 I CA -0.499 60.663 61.300 -0.230 0.000 1.151 87 I CB 0.763 38.730 38.000 -0.054 0.000 1.293 87 I HN 0.543 nan 8.210 nan 0.000 0.458 88 Y N 5.378 125.607 120.300 -0.119 0.000 2.231 88 Y HA 0.075 4.627 4.550 0.004 0.000 0.294 88 Y C 0.314 175.984 175.900 -0.384 0.000 1.120 88 Y CA 0.832 58.734 58.100 -0.329 0.000 1.141 88 Y CB -0.053 38.402 38.460 -0.009 0.000 1.022 88 Y HN 0.370 nan 8.280 nan 0.000 0.523 89 Y N -2.046 118.342 120.300 0.147 0.000 2.705 89 Y HA 0.731 5.283 4.550 0.004 0.000 0.332 89 Y C -0.429 175.557 175.900 0.144 0.000 1.157 89 Y CA -1.709 56.495 58.100 0.173 0.000 1.091 89 Y CB 1.396 40.013 38.460 0.261 0.000 1.301 89 Y HN -0.208 nan 8.280 nan 0.000 0.488 90 A N 0.544 123.602 122.820 0.397 0.000 2.594 90 A HA 0.454 4.777 4.320 0.004 0.000 0.295 90 A C -0.156 177.591 177.584 0.272 0.000 1.071 90 A CA -0.290 51.911 52.037 0.275 0.000 0.685 90 A CB 1.144 20.281 19.000 0.230 0.000 1.285 90 A HN 0.974 nan 8.150 nan 0.000 0.405 91 N N -0.809 117.998 118.700 0.178 0.000 2.693 91 N HA -0.186 4.557 4.740 0.004 0.000 0.249 91 N C 0.244 175.778 175.510 0.040 0.000 1.119 91 N CA 0.789 53.906 53.050 0.111 0.000 0.717 91 N CB -1.059 37.532 38.487 0.175 0.000 1.071 91 N HN 1.657 nan 8.380 nan 0.000 0.555 92 V N -1.087 118.863 119.914 0.061 0.000 2.953 92 V HA 0.303 4.425 4.120 0.004 0.000 0.304 92 V C 0.454 176.578 176.094 0.051 0.000 1.073 92 V CA -0.355 61.952 62.300 0.012 0.000 1.064 92 V CB 1.462 33.249 31.823 -0.060 0.000 1.047 92 V HN 0.310 nan 8.190 nan 0.000 0.478 93 H N 3.689 122.709 119.070 -0.084 0.000 2.581 93 H HA 0.528 5.086 4.556 0.004 0.000 0.308 93 H C -0.780 174.493 175.328 -0.092 0.000 1.040 93 H CA -1.061 54.941 56.048 -0.077 0.000 1.231 93 H CB 1.092 30.811 29.762 -0.072 0.000 1.396 93 H HN 0.738 nan 8.280 nan 0.000 0.467 94 L N 6.278 127.549 121.223 0.081 0.000 2.305 94 L HA 0.188 4.530 4.340 0.004 0.000 0.281 94 L C -0.138 176.626 176.870 -0.178 0.000 1.085 94 L CA -0.877 53.899 54.840 -0.108 0.000 0.813 94 L CB 1.361 43.320 42.059 -0.165 0.000 1.157 94 L HN 0.501 nan 8.230 nan 0.000 0.436 95 V N 1.850 121.608 119.914 -0.260 0.000 2.276 95 V HA 0.451 4.573 4.120 0.004 0.000 0.268 95 V C -2.138 173.859 176.094 -0.162 0.000 1.032 95 V CA -1.461 60.689 62.300 -0.250 0.000 0.810 95 V CB 0.275 31.907 31.823 -0.319 0.000 1.060 95 V HN 0.544 nan 8.190 nan 0.000 0.446 96 P HA 0.256 nan 4.420 nan 0.000 0.289 96 P C -0.543 176.707 177.300 -0.082 0.000 1.299 96 P CA -0.230 62.798 63.100 -0.120 0.000 0.766 96 P CB 0.953 32.565 31.700 -0.148 0.000 1.226 97 D N 0.336 120.699 120.400 -0.062 0.000 2.382 97 D HA 0.050 4.692 4.640 0.004 0.000 0.259 97 D C -1.576 174.698 176.300 -0.045 0.000 1.224 97 D CA -1.656 52.317 54.000 -0.045 0.000 0.894 97 D CB 0.294 41.075 40.800 -0.031 0.000 1.127 97 D HN 0.075 nan 8.370 nan 0.000 0.487 98 P HA -0.019 nan 4.420 nan 0.000 0.237 98 P C 0.975 178.259 177.300 -0.027 0.000 1.178 98 P CA 0.729 63.809 63.100 -0.033 0.000 0.766 98 P CB 0.116 31.798 31.700 -0.030 0.000 0.876 99 T N -4.001 110.538 114.554 -0.025 0.000 3.065 99 T HA 0.146 4.498 4.350 0.004 0.000 0.252 99 T C 0.819 175.507 174.700 -0.021 0.000 1.099 99 T CA -0.077 62.011 62.100 -0.020 0.000 1.063 99 T CB -0.717 68.140 68.868 -0.018 0.000 0.948 99 T HN -0.038 nan 8.240 nan 0.000 0.506 100 I N 3.394 123.949 120.570 -0.025 0.000 2.598 100 I HA 0.201 4.373 4.170 0.004 0.000 0.284 100 I C -2.245 173.859 176.117 -0.022 0.000 1.140 100 I CA -2.213 59.072 61.300 -0.024 0.000 1.420 100 I CB 0.492 38.474 38.000 -0.030 0.000 1.387 100 I HN 0.028 nan 8.210 nan 0.000 0.553 101 P HA 0.069 nan 4.420 nan 0.000 0.268 101 P C -0.483 176.813 177.300 -0.006 0.000 1.204 101 P CA 0.045 63.139 63.100 -0.011 0.000 0.768 101 P CB 0.718 32.412 31.700 -0.010 0.000 0.842 102 T N 1.126 115.679 114.554 -0.002 0.000 2.933 102 T HA 0.562 4.915 4.350 0.004 0.000 0.305 102 T C 0.960 175.670 174.700 0.017 0.000 1.092 102 T CA -0.384 61.721 62.100 0.009 0.000 1.008 102 T CB 0.938 69.804 68.868 -0.005 0.000 1.102 102 T HN 0.330 nan 8.240 nan 0.000 0.469 103 G N 2.113 110.933 108.800 0.033 0.000 2.986 103 G HA2 0.179 4.141 3.960 0.004 0.000 0.213 103 G HA3 0.179 4.141 3.960 0.004 0.000 0.213 103 G C 0.390 175.307 174.900 0.029 0.000 1.156 103 G CA -0.112 45.005 45.100 0.027 0.000 0.763 103 G HN 0.644 nan 8.290 nan 0.000 0.547 104 E N 0.200 120.426 120.200 0.043 0.000 2.425 104 E HA 0.169 4.522 4.350 0.004 0.000 0.258 104 E C 0.597 177.210 176.600 0.020 0.000 1.151 104 E CA 0.356 56.781 56.400 0.042 0.000 0.958 104 E CB 0.886 30.635 29.700 0.082 0.000 0.968 104 E HN 0.017 nan 8.360 nan 0.000 0.451 105 T N -0.670 113.891 114.554 0.011 0.000 2.959 105 T HA 0.208 4.560 4.350 0.004 0.000 0.254 105 T C 0.522 175.232 174.700 0.017 0.000 1.003 105 T CA 0.219 62.324 62.100 0.007 0.000 0.950 105 T CB 0.684 69.548 68.868 -0.006 0.000 1.090 105 T HN 0.487 nan 8.240 nan 0.000 0.503 106 G N 1.147 109.970 108.800 0.038 0.000 2.400 106 G HA2 0.435 4.397 3.960 0.004 0.000 0.333 106 G HA3 0.435 4.397 3.960 0.004 0.000 0.333 106 G C 1.115 176.055 174.900 0.067 0.000 1.143 106 G CA -0.137 45.000 45.100 0.061 0.000 0.914 106 G HN 0.150 nan 8.290 nan 0.000 0.480 107 T N -0.516 114.063 114.554 0.042 0.000 2.759 107 T HA -0.224 4.128 4.350 0.004 0.000 0.269 107 T C 2.087 176.790 174.700 0.006 0.000 1.042 107 T CA 1.274 63.384 62.100 0.017 0.000 1.140 107 T CB -0.154 68.716 68.868 0.004 0.000 0.864 107 T HN 0.485 nan 8.240 nan 0.000 0.455 108 R N 0.352 120.867 120.500 0.025 0.000 2.081 108 R HA -0.129 4.213 4.340 0.004 0.000 0.235 108 R C 2.473 178.691 176.300 -0.136 0.000 1.131 108 R CA 1.594 57.664 56.100 -0.049 0.000 0.960 108 R CB -0.323 29.951 30.300 -0.044 0.000 0.856 108 R HN 0.635 nan 8.270 nan 0.000 0.436 109 H N -0.776 118.267 119.070 -0.044 0.000 2.497 109 H HA 0.076 4.634 4.556 0.004 0.000 0.282 109 H C 2.065 177.287 175.328 -0.175 0.000 1.003 109 H CA 0.622 56.618 56.048 -0.086 0.000 1.307 109 H CB 0.275 30.063 29.762 0.044 0.000 1.437 109 H HN 0.202 nan 8.280 nan 0.000 0.544 110 R N 0.156 120.664 120.500 0.013 0.000 2.092 110 R HA -0.071 4.271 4.340 0.004 0.000 0.231 110 R C 2.255 178.483 176.300 -0.119 0.000 1.119 110 R CA 1.567 57.641 56.100 -0.043 0.000 0.970 110 R CB -0.136 30.155 30.300 -0.014 0.000 0.864 110 R HN 0.128 nan 8.270 nan 0.000 0.440 111 T N 0.758 115.236 114.554 -0.125 0.000 2.737 111 T HA -0.106 4.246 4.350 0.004 0.000 0.265 111 T C 1.935 176.479 174.700 -0.261 0.000 1.038 111 T CA 1.367 63.370 62.100 -0.160 0.000 1.144 111 T CB -0.218 68.577 68.868 -0.123 0.000 0.866 111 T HN 0.375 nan 8.240 nan 0.000 0.434 112 A N 1.357 123.963 122.820 -0.357 0.000 1.858 112 A HA -0.161 4.161 4.320 0.004 0.000 0.216 112 A C 2.196 179.371 177.584 -0.681 0.000 1.190 112 A CA 2.064 53.785 52.037 -0.525 0.000 0.617 112 A CB -0.729 17.872 19.000 -0.665 0.000 0.827 112 A HN 0.609 nan 8.150 nan 0.000 0.443 113 E N -0.462 119.229 120.200 -0.849 0.000 2.023 113 E HA -0.234 4.119 4.350 0.004 0.000 0.196 113 E C 2.349 178.841 176.600 -0.180 0.000 1.003 113 E CA 1.235 57.354 56.400 -0.469 0.000 0.809 113 E CB -0.144 29.448 29.700 -0.180 0.000 0.755 113 E HN 0.480 nan 8.360 nan 0.000 0.449 114 R N 0.086 120.487 120.500 -0.165 0.000 2.112 114 R HA -0.208 4.134 4.340 0.004 0.000 0.242 114 R C 2.586 178.818 176.300 -0.114 0.000 1.137 114 R CA 1.418 57.452 56.100 -0.110 0.000 0.944 114 R CB -0.823 29.413 30.300 -0.106 0.000 0.857 114 R HN 0.279 nan 8.270 nan 0.000 0.435 115 L N 0.752 121.869 121.223 -0.178 0.000 2.131 115 L HA -0.076 4.266 4.340 0.004 0.000 0.210 115 L C 2.289 179.089 176.870 -0.117 0.000 1.092 115 L CA 1.805 56.516 54.840 -0.215 0.000 0.759 115 L CB -0.519 41.296 42.059 -0.407 0.000 0.903 115 L HN 0.144 nan 8.230 nan 0.000 0.435 116 A N -0.773 122.009 122.820 -0.062 0.000 1.898 116 A HA -0.182 4.140 4.320 0.004 0.000 0.216 116 A C 2.320 179.932 177.584 0.048 0.000 1.181 116 A CA 1.655 53.732 52.037 0.066 0.000 0.620 116 A CB -0.420 18.686 19.000 0.178 0.000 0.819 116 A HN 0.452 nan 8.150 nan 0.000 0.442 117 K N -0.686 119.721 120.400 0.013 0.000 2.097 117 K HA -0.178 4.144 4.320 0.004 0.000 0.205 117 K C 2.366 178.963 176.600 -0.005 0.000 1.050 117 K CA 1.515 57.798 56.287 -0.008 0.000 0.938 117 K CB -0.117 32.373 32.500 -0.016 0.000 0.718 117 K HN 0.690 nan 8.250 nan 0.000 0.442 118 Q N 0.424 120.224 119.800 -0.000 0.000 2.049 118 Q HA -0.120 4.222 4.340 0.004 0.000 0.198 118 Q C 1.879 177.926 176.000 0.079 0.000 0.971 118 Q CA 1.958 57.774 55.803 0.023 0.000 0.833 118 Q CB 0.162 28.903 28.738 0.006 0.000 0.896 118 Q HN 0.380 nan 8.270 nan 0.000 0.434 119 T N -4.546 110.076 114.554 0.114 0.000 3.037 119 T HA 0.264 4.616 4.350 0.004 0.000 0.251 119 T C 1.300 176.102 174.700 0.170 0.000 1.079 119 T CA 0.724 62.954 62.100 0.218 0.000 1.067 119 T CB 0.501 69.520 68.868 0.253 0.000 0.948 119 T HN 0.532 nan 8.240 nan 0.000 0.496 120 G N 1.045 109.907 108.800 0.104 0.000 2.159 120 G HA2 -0.227 3.735 3.960 0.004 0.000 0.256 120 G HA3 -0.227 3.735 3.960 0.004 0.000 0.256 120 G C 0.009 175.015 174.900 0.175 0.000 0.977 120 G CA 0.306 45.442 45.100 0.060 0.000 0.652 120 G HN 0.675 nan 8.290 nan 0.000 0.531 121 K N -0.426 120.099 120.400 0.209 0.000 2.109 121 K HA 0.714 5.037 4.320 0.004 0.000 0.243 121 K C 0.545 177.340 176.600 0.324 0.000 1.006 121 K CA -0.766 55.664 56.287 0.238 0.000 0.917 121 K CB 1.292 33.877 32.500 0.142 0.000 1.081 121 K HN 0.104 nan 8.250 nan 0.000 0.468 122 V N 2.062 122.132 119.914 0.260 0.000 2.461 122 V HA 0.257 4.379 4.120 0.004 0.000 0.275 122 V C -0.617 175.628 176.094 0.251 0.000 1.047 122 V CA -0.600 61.843 62.300 0.238 0.000 0.955 122 V CB 1.188 33.061 31.823 0.083 0.000 0.988 122 V HN 0.335 nan 8.190 nan 0.000 0.471 123 V N 7.104 127.177 119.914 0.263 0.000 2.443 123 V HA 0.491 4.613 4.120 0.004 0.000 0.293 123 V C -0.209 176.037 176.094 0.253 0.000 1.021 123 V CA -0.435 61.996 62.300 0.218 0.000 0.848 123 V CB 1.653 33.526 31.823 0.083 0.000 0.998 123 V HN 0.652 nan 8.190 nan 0.000 0.424 124 I N 3.966 124.646 120.570 0.183 0.000 2.359 124 I HA 0.745 4.917 4.170 0.004 0.000 0.294 124 I C 0.396 176.588 176.117 0.124 0.000 0.987 124 I CA -0.369 61.035 61.300 0.173 0.000 1.225 124 I CB 1.736 39.807 38.000 0.120 0.000 1.366 124 I HN 0.685 nan 8.210 nan 0.000 0.466 125 A N 6.560 129.464 122.820 0.139 0.000 2.311 125 A HA 0.704 5.026 4.320 0.004 0.000 0.306 125 A C -0.851 176.756 177.584 0.039 0.000 1.189 125 A CA -0.476 51.553 52.037 -0.013 0.000 0.791 125 A CB 1.201 20.058 19.000 -0.238 0.000 1.172 125 A HN 0.440 nan 8.150 nan 0.000 0.481 126 V N 3.379 123.317 119.914 0.040 0.000 2.347 126 V HA 0.396 4.518 4.120 0.004 0.000 0.280 126 V C 0.594 176.754 176.094 0.110 0.000 1.021 126 V CA -0.331 62.029 62.300 0.100 0.000 0.847 126 V CB 1.435 33.324 31.823 0.110 0.000 0.990 126 V HN 1.024 nan 8.190 nan 0.000 0.444 127 S N 4.911 120.720 115.700 0.183 0.000 2.548 127 S HA 0.344 4.817 4.470 0.004 0.000 0.277 127 S C 0.927 175.605 174.600 0.130 0.000 1.315 127 S CA -0.491 57.835 58.200 0.210 0.000 1.050 127 S CB 1.445 64.808 63.200 0.272 0.000 0.918 127 S HN 0.702 nan 8.310 nan 0.000 0.497 128 R N 1.097 121.665 120.500 0.115 0.000 2.073 128 R HA 0.035 4.378 4.340 0.004 0.000 0.229 128 R C 2.075 178.412 176.300 0.060 0.000 1.120 128 R CA 0.950 57.104 56.100 0.091 0.000 0.967 128 R CB -0.132 30.225 30.300 0.094 0.000 0.862 128 R HN 0.613 nan 8.270 nan 0.000 0.436 129 R N -0.207 120.327 120.500 0.057 0.000 2.115 129 R HA 0.039 4.381 4.340 0.004 0.000 0.226 129 R C 0.082 176.397 176.300 0.024 0.000 1.100 129 R CA 1.079 57.199 56.100 0.033 0.000 0.980 129 R CB 0.103 30.420 30.300 0.028 0.000 0.875 129 R HN -0.022 nan 8.270 nan 0.000 0.445 130 R N -0.018 120.504 120.500 0.036 0.000 2.589 130 R HA 0.223 4.565 4.340 0.004 0.000 0.293 130 R C -0.412 175.907 176.300 0.032 0.000 0.963 130 R CA -0.357 55.756 56.100 0.022 0.000 0.905 130 R CB 0.861 31.168 30.300 0.012 0.000 1.144 130 R HN 0.284 nan 8.270 nan 0.000 0.459 131 N N 3.173 121.882 118.700 0.015 0.000 3.115 131 N HA 0.069 4.811 4.740 0.004 0.000 0.305 131 N C -0.361 175.162 175.510 0.023 0.000 1.305 131 N CA -0.148 52.914 53.050 0.019 0.000 1.154 131 N CB -0.344 38.147 38.487 0.005 0.000 1.454 131 N HN 0.461 nan 8.380 nan 0.000 0.551 132 I N -2.730 117.865 120.570 0.042 0.000 2.569 132 I HA 0.540 4.712 4.170 0.004 0.000 0.296 132 I C -0.823 175.342 176.117 0.080 0.000 1.028 132 I CA -1.390 59.935 61.300 0.042 0.000 1.082 132 I CB 1.616 39.629 38.000 0.021 0.000 1.264 132 I HN -0.114 nan 8.210 nan 0.000 0.429 133 I N 3.951 124.559 120.570 0.063 0.000 2.339 133 I HA 0.372 4.545 4.170 0.004 0.000 0.290 133 I C -0.200 175.961 176.117 0.074 0.000 0.994 133 I CA -0.265 61.085 61.300 0.084 0.000 1.191 133 I CB 1.161 39.206 38.000 0.075 0.000 1.343 133 I HN 0.627 nan 8.210 nan 0.000 0.458 134 S N 7.324 123.094 115.700 0.116 0.000 2.530 134 S HA 0.560 5.033 4.470 0.004 0.000 0.322 134 S C -0.367 174.256 174.600 0.039 0.000 1.085 134 S CA -0.512 57.719 58.200 0.051 0.000 1.096 134 S CB 1.922 65.219 63.200 0.162 0.000 0.988 134 S HN 0.521 nan 8.310 nan 0.000 0.466 135 L N 4.429 125.631 121.223 -0.035 0.000 2.295 135 L HA 0.607 4.949 4.340 0.004 0.000 0.285 135 L C -1.765 175.061 176.870 -0.073 0.000 1.035 135 L CA -0.663 54.209 54.840 0.052 0.000 0.806 135 L CB 0.619 42.733 42.059 0.091 0.000 1.214 135 L HN 0.636 nan 8.230 nan 0.000 0.426 136 Y N 4.998 125.398 120.300 0.166 0.000 2.328 136 Y HA 0.238 4.790 4.550 0.004 0.000 0.336 136 Y C -0.204 175.859 175.900 0.271 0.000 0.960 136 Y CA -0.295 57.922 58.100 0.196 0.000 1.134 136 Y CB 1.408 39.947 38.460 0.130 0.000 1.166 136 Y HN 0.584 nan 8.280 nan 0.000 0.464 137 Y N 2.511 122.975 120.300 0.275 0.000 2.893 137 Y HA 0.182 4.734 4.550 0.003 0.000 0.195 137 Y C 1.070 177.118 175.900 0.246 0.000 0.964 137 Y CA -0.129 58.116 58.100 0.241 0.000 1.596 137 Y CB 0.436 39.032 38.460 0.227 0.000 1.247 137 Y HN 0.347 nan 8.280 nan 0.000 0.464 138 K N 0.563 120.977 120.400 0.023 0.000 2.890 138 K HA 0.127 4.449 4.320 0.004 0.000 0.187 138 K C 0.637 177.173 176.600 -0.107 0.000 1.103 138 K CA 0.516 56.671 56.287 -0.220 0.000 1.284 138 K CB -0.921 31.348 32.500 -0.385 0.000 1.754 138 K HN 0.231 nan 8.250 nan 0.000 0.471 139 N N 0.093 118.607 118.700 -0.310 0.000 2.251 139 N HA 0.116 4.859 4.740 0.004 0.000 0.217 139 N C -0.745 174.659 175.510 -0.175 0.000 1.124 139 N CA 0.003 52.927 53.050 -0.210 0.000 0.843 139 N CB 0.038 38.367 38.487 -0.265 0.000 1.024 139 N HN 0.202 nan 8.380 nan 0.000 0.501 140 Y N 0.589 120.935 120.300 0.077 0.000 2.335 140 Y HA 0.393 4.945 4.550 0.003 0.000 0.323 140 Y C 0.796 176.740 175.900 0.072 0.000 1.224 140 Y CA -0.680 57.476 58.100 0.093 0.000 1.241 140 Y CB 1.321 39.865 38.460 0.140 0.000 1.235 140 Y HN -0.265 nan 8.280 nan 0.000 0.492 141 K N 2.709 123.212 120.400 0.172 0.000 2.652 141 K HA 0.245 4.567 4.320 0.004 0.000 0.249 141 K C -2.396 174.192 176.600 -0.020 0.000 0.986 141 K CA -0.649 55.567 56.287 -0.117 0.000 0.867 141 K CB 0.933 33.307 32.500 -0.211 0.000 1.201 141 K HN 0.746 nan 8.250 nan 0.000 0.450 142 Y N 3.867 124.067 120.300 -0.167 0.000 2.328 142 Y HA 0.366 4.918 4.550 0.003 0.000 0.337 142 Y C -0.990 174.830 175.900 -0.132 0.000 0.966 142 Y CA -0.620 57.410 58.100 -0.118 0.000 1.136 142 Y CB 1.320 39.721 38.460 -0.098 0.000 1.170 142 Y HN 0.214 nan 8.280 nan 0.000 0.470 143 V N 7.185 126.826 119.914 -0.455 0.000 2.383 143 V HA 0.210 4.332 4.120 0.004 0.000 0.275 143 V C -0.283 175.574 176.094 -0.395 0.000 1.036 143 V CA -1.013 61.105 62.300 -0.303 0.000 0.889 143 V CB 1.077 32.756 31.823 -0.240 0.000 0.985 143 V HN 0.580 nan 8.190 nan 0.000 0.459 144 V N 6.168 126.002 119.914 -0.134 0.000 2.485 144 V HA 0.057 4.180 4.120 0.004 0.000 0.287 144 V C 0.743 176.791 176.094 -0.076 0.000 1.022 144 V CA -0.191 62.087 62.300 -0.037 0.000 1.067 144 V CB -0.065 31.797 31.823 0.065 0.000 0.967 144 V HN 0.849 nan 8.190 nan 0.000 0.479 145 N N 3.444 122.110 118.700 -0.058 0.000 2.467 145 N HA 0.136 4.878 4.740 0.004 0.000 0.262 145 N C 0.010 175.551 175.510 0.053 0.000 1.234 145 N CA -0.529 52.505 53.050 -0.027 0.000 0.952 145 N CB 0.555 39.108 38.487 0.110 0.000 1.158 145 N HN 0.574 nan 8.380 nan 0.000 0.463 146 Q N 1.125 120.958 119.800 0.056 0.000 2.332 146 Q HA 0.086 4.428 4.340 0.004 0.000 0.263 146 Q C 1.134 177.223 176.000 0.148 0.000 0.979 146 Q CA -0.103 55.751 55.803 0.086 0.000 0.885 146 Q CB 1.177 29.955 28.738 0.067 0.000 1.218 146 Q HN 0.385 nan 8.270 nan 0.000 0.405 147 V N 3.962 123.939 119.914 0.105 0.000 2.233 147 V HA -0.414 3.708 4.120 0.004 0.000 0.252 147 V C 1.769 177.927 176.094 0.107 0.000 1.063 147 V CA 2.709 65.068 62.300 0.098 0.000 1.032 147 V CB -0.929 30.932 31.823 0.064 0.000 0.645 147 V HN 0.947 nan 8.190 nan 0.000 0.446 148 D N -0.505 119.954 120.400 0.100 0.000 2.158 148 D HA -0.308 4.335 4.640 0.004 0.000 0.197 148 D C 1.945 178.313 176.300 0.113 0.000 0.995 148 D CA 1.864 55.916 54.000 0.087 0.000 0.846 148 D CB -0.595 40.252 40.800 0.079 0.000 0.941 148 D HN 0.450 nan 8.370 nan 0.000 0.456 149 F N 0.719 120.687 119.950 0.030 0.000 2.075 149 F HA -0.068 4.461 4.527 0.004 0.000 0.297 149 F C 1.882 177.717 175.800 0.058 0.000 1.113 149 F CA 1.096 59.118 58.000 0.037 0.000 1.218 149 F CB -0.326 38.694 39.000 0.034 0.000 0.984 149 F HN -0.065 nan 8.300 nan 0.000 0.472 150 L N 0.401 121.709 121.223 0.141 0.000 1.990 150 L HA -0.303 4.039 4.340 0.004 0.000 0.213 150 L C 2.500 179.349 176.870 -0.035 0.000 1.072 150 L CA 1.416 56.305 54.840 0.080 0.000 0.755 150 L CB -1.177 40.984 42.059 0.171 0.000 0.889 150 L HN 0.174 nan 8.230 nan 0.000 0.432 151 I N -1.066 119.498 120.570 -0.010 0.000 2.118 151 I HA -0.369 3.803 4.170 0.004 0.000 0.241 151 I C 2.666 178.729 176.117 -0.091 0.000 1.070 151 I CA 1.759 63.042 61.300 -0.030 0.000 1.327 151 I CB -1.263 36.732 38.000 -0.009 0.000 1.034 151 I HN 0.278 nan 8.210 nan 0.000 0.405 152 S N -0.214 115.403 115.700 -0.138 0.000 2.419 152 S HA -0.161 4.311 4.470 0.004 0.000 0.233 152 S C 2.009 176.442 174.600 -0.278 0.000 1.016 152 S CA 1.214 59.302 58.200 -0.186 0.000 0.974 152 S CB 0.008 63.097 63.200 -0.185 0.000 0.786 152 S HN 0.293 nan 8.310 nan 0.000 0.492 153 K N 0.532 120.696 120.400 -0.394 0.000 2.067 153 K HA 0.082 4.404 4.320 0.004 0.000 0.203 153 K C 2.026 178.471 176.600 -0.259 0.000 1.048 153 K CA 0.942 56.987 56.287 -0.403 0.000 0.954 153 K CB -0.552 31.661 32.500 -0.478 0.000 0.737 153 K HN 0.253 nan 8.250 nan 0.000 0.444 154 V N 1.308 121.115 119.914 -0.179 0.000 2.343 154 V HA -0.214 3.908 4.120 0.004 0.000 0.247 154 V C 2.199 178.230 176.094 -0.104 0.000 1.051 154 V CA 2.067 64.293 62.300 -0.124 0.000 1.036 154 V CB -0.714 31.083 31.823 -0.042 0.000 0.654 154 V HN 0.357 nan 8.190 nan 0.000 0.451 155 T N -0.637 113.860 114.554 -0.094 0.000 2.833 155 T HA -0.241 4.112 4.350 0.004 0.000 0.269 155 T C 1.924 176.581 174.700 -0.073 0.000 1.054 155 T CA 1.522 63.580 62.100 -0.070 0.000 1.135 155 T CB -0.201 68.630 68.868 -0.062 0.000 0.869 155 T HN 0.564 nan 8.240 nan 0.000 0.466 156 Q N 0.284 120.024 119.800 -0.101 0.000 2.096 156 Q HA 0.107 4.449 4.340 0.004 0.000 0.197 156 Q C 2.787 178.739 176.000 -0.080 0.000 0.964 156 Q CA 1.110 56.861 55.803 -0.086 0.000 0.838 156 Q CB -0.249 28.424 28.738 -0.108 0.000 0.906 156 Q HN 0.536 nan 8.270 nan 0.000 0.444 157 A N 1.247 123.996 122.820 -0.117 0.000 1.908 157 A HA -0.198 4.124 4.320 0.004 0.000 0.218 157 A C 1.984 179.523 177.584 -0.076 0.000 1.181 157 A CA 1.228 53.194 52.037 -0.119 0.000 0.627 157 A CB -0.542 18.356 19.000 -0.170 0.000 0.818 157 A HN 0.248 nan 8.150 nan 0.000 0.445 158 I N 0.120 120.653 120.570 -0.063 0.000 2.179 158 I HA -0.165 4.007 4.170 0.004 0.000 0.242 158 I C 2.583 178.692 176.117 -0.013 0.000 1.088 158 I CA 1.794 63.072 61.300 -0.037 0.000 1.357 158 I CB -1.673 36.308 38.000 -0.031 0.000 1.051 158 I HN 0.223 nan 8.210 nan 0.000 0.409 159 S N 0.505 116.196 115.700 -0.014 0.000 2.400 159 S HA -0.155 4.317 4.470 0.004 0.000 0.232 159 S C 2.008 176.628 174.600 0.034 0.000 1.025 159 S CA 1.809 60.011 58.200 0.005 0.000 0.993 159 S CB -0.349 62.848 63.200 -0.005 0.000 0.808 159 S HN 0.517 nan 8.310 nan 0.000 0.478 160 T N 2.296 116.872 114.554 0.036 0.000 2.821 160 T HA 0.069 4.421 4.350 0.004 0.000 0.267 160 T C 1.752 176.560 174.700 0.180 0.000 1.046 160 T CA 0.745 62.912 62.100 0.111 0.000 1.139 160 T CB -0.319 68.593 68.868 0.073 0.000 0.871 160 T HN 0.166 nan 8.240 nan 0.000 0.454 161 L N 1.003 122.262 121.223 0.059 0.000 2.017 161 L HA -0.112 4.230 4.340 0.004 0.000 0.208 161 L C 2.656 179.590 176.870 0.106 0.000 1.073 161 L CA 1.597 56.463 54.840 0.044 0.000 0.745 161 L CB -0.465 41.581 42.059 -0.020 0.000 0.894 161 L HN 0.310 nan 8.230 nan 0.000 0.432 162 E N -0.647 119.596 120.200 0.071 0.000 2.118 162 E HA -0.279 4.073 4.350 0.004 0.000 0.195 162 E C 2.139 178.787 176.600 0.080 0.000 0.992 162 E CA 1.156 57.594 56.400 0.063 0.000 0.804 162 E CB -0.070 29.651 29.700 0.036 0.000 0.741 162 E HN 0.305 nan 8.360 nan 0.000 0.458 163 K N 0.230 120.686 120.400 0.093 0.000 2.025 163 K HA -0.131 4.191 4.320 0.004 0.000 0.207 163 K C 1.825 178.452 176.600 0.046 0.000 1.049 163 K CA 1.187 57.504 56.287 0.050 0.000 0.933 163 K CB -0.350 32.166 32.500 0.027 0.000 0.714 163 K HN 0.131 nan 8.250 nan 0.000 0.438 164 Y N 0.838 121.145 120.300 0.013 0.000 2.145 164 Y HA -0.247 4.305 4.550 0.004 0.000 0.286 164 Y C 2.243 178.180 175.900 0.062 0.000 1.145 164 Y CA 1.653 59.768 58.100 0.025 0.000 1.148 164 Y CB -0.253 38.206 38.460 -0.002 0.000 0.981 164 Y HN -0.073 nan 8.280 nan 0.000 0.507 165 K N 0.737 121.265 120.400 0.212 0.000 2.113 165 K HA -0.190 4.132 4.320 0.004 0.000 0.208 165 K C 1.439 178.150 176.600 0.186 0.000 1.047 165 K CA 2.019 58.415 56.287 0.182 0.000 0.928 165 K CB -0.552 32.015 32.500 0.112 0.000 0.716 165 K HN 0.208 nan 8.250 nan 0.000 0.446 166 D N 0.136 120.602 120.400 0.110 0.000 2.087 166 D HA -0.137 4.505 4.640 0.004 0.000 0.192 166 D C 1.572 177.900 176.300 0.046 0.000 0.993 166 D CA 1.170 55.206 54.000 0.061 0.000 0.828 166 D CB -0.440 40.375 40.800 0.024 0.000 0.968 166 D HN 0.239 nan 8.370 nan 0.000 0.448 167 N N 0.123 118.841 118.700 0.030 0.000 2.166 167 N HA -0.152 4.590 4.740 0.004 0.000 0.186 167 N C 1.725 177.258 175.510 0.038 0.000 1.019 167 N CA 0.322 53.371 53.050 -0.002 0.000 0.856 167 N CB -0.586 37.867 38.487 -0.057 0.000 0.993 167 N HN 0.171 nan 8.380 nan 0.000 0.426 168 F N 2.691 122.625 119.950 -0.028 0.000 2.069 168 F HA -0.163 4.366 4.527 0.004 0.000 0.298 168 F C 1.951 177.733 175.800 -0.029 0.000 1.113 168 F CA 1.398 59.384 58.000 -0.024 0.000 1.214 168 F CB -0.507 38.497 39.000 0.006 0.000 0.978 168 F HN -0.018 nan 8.300 nan 0.000 0.474 169 N N 0.750 119.433 118.700 -0.027 0.000 2.104 169 N HA -0.235 4.507 4.740 0.004 0.000 0.190 169 N C 1.974 177.387 175.510 -0.161 0.000 1.024 169 N CA 1.529 54.507 53.050 -0.120 0.000 0.853 169 N CB -0.572 37.916 38.487 0.003 0.000 1.008 169 N HN 0.420 nan 8.380 nan 0.000 0.424 170 K N 1.006 121.340 120.400 -0.110 0.000 2.025 170 K HA -0.026 4.296 4.320 0.004 0.000 0.207 170 K C 2.089 178.603 176.600 -0.143 0.000 1.049 170 K CA 0.741 56.966 56.287 -0.103 0.000 0.933 170 K CB -0.118 32.339 32.500 -0.071 0.000 0.714 170 K HN 0.080 nan 8.250 nan 0.000 0.438 171 L N 0.905 122.020 121.223 -0.181 0.000 2.083 171 L HA -0.186 4.156 4.340 0.004 0.000 0.209 171 L C 2.458 179.171 176.870 -0.263 0.000 1.083 171 L CA 0.409 55.127 54.840 -0.203 0.000 0.752 171 L CB -0.312 41.626 42.059 -0.202 0.000 0.899 171 L HN 0.227 nan 8.230 nan 0.000 0.433 172 L N -0.346 120.648 121.223 -0.381 0.000 2.056 172 L HA -0.164 4.178 4.340 0.004 0.000 0.207 172 L C 2.777 179.524 176.870 -0.205 0.000 1.078 172 L CA 2.029 56.646 54.840 -0.371 0.000 0.749 172 L CB -0.451 41.285 42.059 -0.538 0.000 0.901 172 L HN 0.348 nan 8.230 nan 0.000 0.433 173 S N -1.974 113.626 115.700 -0.167 0.000 2.461 173 S HA -0.124 4.348 4.470 0.004 0.000 0.228 173 S C 1.877 176.422 174.600 -0.092 0.000 1.005 173 S CA 0.878 59.015 58.200 -0.106 0.000 0.942 173 S CB -0.250 62.899 63.200 -0.085 0.000 0.776 173 S HN 0.481 nan 8.310 nan 0.000 0.514 174 E N 1.163 121.299 120.200 -0.107 0.000 2.122 174 E HA 0.113 4.465 4.350 0.004 0.000 0.190 174 E C 1.780 178.328 176.600 -0.088 0.000 0.977 174 E CA 0.560 56.906 56.400 -0.089 0.000 0.820 174 E CB -0.543 29.101 29.700 -0.094 0.000 0.770 174 E HN 0.440 nan 8.360 nan 0.000 0.462 175 L N 1.263 122.419 121.223 -0.112 0.000 2.093 175 L HA -0.068 4.274 4.340 0.004 0.000 0.208 175 L C 2.158 178.998 176.870 -0.050 0.000 1.085 175 L CA 2.040 56.820 54.840 -0.101 0.000 0.755 175 L CB -0.549 41.425 42.059 -0.142 0.000 0.904 175 L HN 0.261 nan 8.230 nan 0.000 0.435 176 E N -1.006 119.163 120.200 -0.052 0.000 2.085 176 E HA -0.200 4.152 4.350 0.004 0.000 0.194 176 E C 2.064 178.653 176.600 -0.018 0.000 0.994 176 E CA 1.645 58.031 56.400 -0.024 0.000 0.801 176 E CB -0.000 29.679 29.700 -0.035 0.000 0.743 176 E HN 0.406 nan 8.360 nan 0.000 0.453 177 V N 1.225 121.119 119.914 -0.032 0.000 2.307 177 V HA -0.258 3.864 4.120 0.004 0.000 0.245 177 V C 2.406 178.489 176.094 -0.019 0.000 1.045 177 V CA 1.531 63.814 62.300 -0.027 0.000 1.024 177 V CB -0.379 31.422 31.823 -0.037 0.000 0.651 177 V HN 0.346 nan 8.190 nan 0.000 0.449 178 L N -0.441 120.768 121.223 -0.023 0.000 2.201 178 L HA -0.150 4.192 4.340 0.004 0.000 0.212 178 L C 2.473 179.350 176.870 0.012 0.000 1.105 178 L CA 1.425 56.257 54.840 -0.014 0.000 0.775 178 L CB -0.518 41.522 42.059 -0.031 0.000 0.913 178 L HN 0.410 nan 8.230 nan 0.000 0.440 179 E N 0.352 120.568 120.200 0.026 0.000 2.028 179 E HA -0.215 4.137 4.350 0.004 0.000 0.191 179 E C 2.130 178.748 176.600 0.029 0.000 0.988 179 E CA 0.879 57.315 56.400 0.061 0.000 0.799 179 E CB 0.107 29.858 29.700 0.084 0.000 0.755 179 E HN 0.196 nan 8.360 nan 0.000 0.447 180 L N 1.204 122.435 121.223 0.012 0.000 2.275 180 L HA -0.104 4.238 4.340 0.004 0.000 0.215 180 L C 1.524 178.395 176.870 0.001 0.000 1.119 180 L CA 1.653 56.494 54.840 0.002 0.000 0.790 180 L CB -0.254 41.803 42.059 -0.003 0.000 0.919 180 L HN 0.142 nan 8.230 nan 0.000 0.443 181 E N -1.453 118.748 120.200 0.003 0.000 2.476 181 E HA 0.026 4.378 4.350 0.004 0.000 0.199 181 E C 0.218 176.822 176.600 0.006 0.000 1.021 181 E CA -0.002 56.399 56.400 0.001 0.000 0.907 181 E CB 0.110 29.808 29.700 -0.004 0.000 0.974 181 E HN 0.448 nan 8.360 nan 0.000 0.489 182 N N 1.096 119.805 118.700 0.015 0.000 2.756 182 N HA -0.212 4.530 4.740 0.004 0.000 0.248 182 N C -0.155 175.368 175.510 0.021 0.000 1.062 182 N CA 0.055 53.120 53.050 0.024 0.000 0.696 182 N CB -0.278 38.219 38.487 0.018 0.000 0.946 182 N HN 0.083 nan 8.380 nan 0.000 0.548 183 R N -0.128 120.381 120.500 0.015 0.000 2.629 183 R HA 0.200 4.542 4.340 0.004 0.000 0.408 183 R C -0.336 175.961 176.300 -0.005 0.000 1.057 183 R CA -0.362 55.740 56.100 0.004 0.000 1.119 183 R CB 1.042 31.338 30.300 -0.007 0.000 1.403 183 R HN -0.020 nan 8.270 nan 0.000 0.576 184 V N 1.626 121.547 119.914 0.012 0.000 2.686 184 V HA 0.142 4.264 4.120 0.004 0.000 0.295 184 V C 0.882 176.954 176.094 -0.036 0.000 1.055 184 V CA -0.048 62.241 62.300 -0.018 0.000 1.050 184 V CB 1.282 33.120 31.823 0.024 0.000 0.984 184 V HN 0.327 nan 8.190 nan 0.000 0.482 185 T N 1.594 116.090 114.554 -0.096 0.000 2.930 185 T HA 0.477 4.830 4.350 0.004 0.000 0.290 185 T C 0.627 175.213 174.700 -0.189 0.000 1.052 185 T CA -0.665 61.371 62.100 -0.107 0.000 1.017 185 T CB 1.526 70.341 68.868 -0.088 0.000 1.137 185 T HN 0.313 nan 8.240 nan 0.000 0.511 186 L N 1.729 122.826 121.223 -0.210 0.000 2.079 186 L HA 0.099 4.441 4.340 0.004 0.000 0.210 186 L C 2.730 179.449 176.870 -0.251 0.000 1.081 186 L CA 2.593 57.249 54.840 -0.307 0.000 0.752 186 L CB -1.447 40.392 42.059 -0.366 0.000 0.896 186 L HN 0.944 nan 8.230 nan 0.000 0.433 187 A N -0.807 121.904 122.820 -0.181 0.000 1.908 187 A HA -0.230 4.092 4.320 0.004 0.000 0.218 187 A C 2.005 179.489 177.584 -0.168 0.000 1.181 187 A CA 1.896 53.845 52.037 -0.146 0.000 0.627 187 A CB -0.827 18.110 19.000 -0.105 0.000 0.818 187 A HN 0.560 nan 8.150 nan 0.000 0.445 188 D N -0.155 120.132 120.400 -0.187 0.000 2.104 188 D HA -0.118 4.524 4.640 0.004 0.000 0.194 188 D C 2.146 178.280 176.300 -0.276 0.000 0.994 188 D CA 1.661 55.538 54.000 -0.205 0.000 0.830 188 D CB -0.506 40.176 40.800 -0.197 0.000 0.959 188 D HN 0.258 nan 8.370 nan 0.000 0.452 189 V N 1.005 120.687 119.914 -0.387 0.000 2.244 189 V HA -0.203 3.919 4.120 0.004 0.000 0.244 189 V C 2.777 178.687 176.094 -0.306 0.000 1.042 189 V CA 1.072 63.081 62.300 -0.484 0.000 1.006 189 V CB -0.671 30.724 31.823 -0.714 0.000 0.641 189 V HN 0.025 nan 8.190 nan 0.000 0.446 190 V N 0.109 119.871 119.914 -0.253 0.000 2.252 190 V HA -0.341 3.781 4.120 0.004 0.000 0.249 190 V C 2.606 178.594 176.094 -0.176 0.000 1.056 190 V CA 2.612 64.798 62.300 -0.191 0.000 1.022 190 V CB -0.847 30.888 31.823 -0.147 0.000 0.641 190 V HN 0.491 nan 8.190 nan 0.000 0.445 191 R N -0.310 120.098 120.500 -0.153 0.000 2.103 191 R HA -0.204 4.138 4.340 0.004 0.000 0.242 191 R C 2.300 178.529 176.300 -0.118 0.000 1.142 191 R CA 2.239 58.269 56.100 -0.117 0.000 0.960 191 R CB -0.466 29.769 30.300 -0.110 0.000 0.858 191 R HN 0.590 nan 8.270 nan 0.000 0.439 192 T N 1.033 115.494 114.554 -0.156 0.000 2.821 192 T HA -0.058 4.294 4.350 0.004 0.000 0.267 192 T C 1.750 176.387 174.700 -0.106 0.000 1.046 192 T CA 1.034 63.053 62.100 -0.135 0.000 1.139 192 T CB -0.017 68.726 68.868 -0.208 0.000 0.871 192 T HN 0.181 nan 8.240 nan 0.000 0.454 193 L N 0.652 121.702 121.223 -0.288 0.000 2.072 193 L HA 0.039 4.381 4.340 0.004 0.000 0.205 193 L C 3.057 179.390 176.870 -0.894 0.000 1.079 193 L CA 0.919 55.340 54.840 -0.699 0.000 0.752 193 L CB -0.669 40.963 42.059 -0.711 0.000 0.906 193 L HN 0.219 nan 8.230 nan 0.000 0.436 194 A N 0.490 123.081 122.820 -0.383 0.000 1.865 194 A HA -0.302 4.020 4.320 0.004 0.000 0.217 194 A C 2.323 179.893 177.584 -0.022 0.000 1.191 194 A CA 2.308 54.276 52.037 -0.114 0.000 0.623 194 A CB -0.497 18.488 19.000 -0.025 0.000 0.826 194 A HN 0.262 nan 8.150 nan 0.000 0.444 195 K N -0.608 119.802 120.400 0.016 0.000 2.032 195 K HA -0.080 4.242 4.320 0.004 0.000 0.209 195 K C 1.978 178.622 176.600 0.073 0.000 1.048 195 K CA 1.704 58.080 56.287 0.149 0.000 0.927 195 K CB -0.752 31.891 32.500 0.239 0.000 0.712 195 K HN 0.368 nan 8.250 nan 0.000 0.441 196 G N -0.168 108.578 108.800 -0.091 0.000 2.421 196 G HA2 -0.221 3.741 3.960 0.004 0.000 0.216 196 G HA3 -0.221 3.741 3.960 0.004 0.000 0.216 196 G C 1.429 176.244 174.900 -0.141 0.000 1.171 196 G CA 0.906 45.727 45.100 -0.465 0.000 0.775 196 G HN 0.349 nan 8.290 nan 0.000 0.543 197 F N 0.957 120.869 119.950 -0.064 0.000 2.095 197 F HA -0.093 4.436 4.527 0.003 0.000 0.298 197 F C 2.906 178.683 175.800 -0.037 0.000 1.104 197 F CA 1.205 59.188 58.000 -0.028 0.000 1.232 197 F CB -0.100 38.904 39.000 0.007 0.000 0.987 197 F HN 0.205 nan 8.300 nan 0.000 0.475 198 E N 0.651 120.957 120.200 0.177 0.000 2.077 198 E HA -0.239 4.114 4.350 0.004 0.000 0.193 198 E C 2.195 178.696 176.600 -0.164 0.000 0.989 198 E CA 1.079 57.504 56.400 0.042 0.000 0.800 198 E CB -0.320 29.470 29.700 0.151 0.000 0.746 198 E HN 0.441 nan 8.360 nan 0.000 0.452 199 L N 0.955 122.091 121.223 -0.145 0.000 2.042 199 L HA -0.222 4.120 4.340 0.004 0.000 0.210 199 L C 2.153 178.917 176.870 -0.178 0.000 1.076 199 L CA 1.350 56.051 54.840 -0.232 0.000 0.749 199 L CB -0.080 41.880 42.059 -0.164 0.000 0.893 199 L HN 0.169 nan 8.230 nan 0.000 0.432 200 L N -0.778 120.386 121.223 -0.097 0.000 2.217 200 L HA -0.115 4.227 4.340 0.004 0.000 0.211 200 L C 2.711 179.551 176.870 -0.049 0.000 1.107 200 L CA 0.667 55.473 54.840 -0.057 0.000 0.783 200 L CB -0.394 41.666 42.059 0.001 0.000 0.919 200 L HN 0.218 nan 8.230 nan 0.000 0.442 201 R N 0.142 120.613 120.500 -0.048 0.000 2.090 201 R HA -0.051 4.291 4.340 0.004 0.000 0.228 201 R C 2.250 178.499 176.300 -0.084 0.000 1.110 201 R CA 1.138 57.211 56.100 -0.045 0.000 0.973 201 R CB -0.129 30.159 30.300 -0.020 0.000 0.869 201 R HN 0.309 nan 8.270 nan 0.000 0.440 202 I N -0.008 120.469 120.570 -0.155 0.000 2.439 202 I HA -0.218 3.954 4.170 0.004 0.000 0.251 202 I C 1.996 178.039 176.117 -0.123 0.000 1.139 202 I CA 0.816 62.009 61.300 -0.178 0.000 1.438 202 I CB -0.028 37.787 38.000 -0.308 0.000 1.085 202 I HN -0.012 nan 8.210 nan 0.000 0.427 203 V N 0.652 120.503 119.914 -0.104 0.000 2.343 203 V HA -0.225 3.897 4.120 0.004 0.000 0.247 203 V C 2.483 178.553 176.094 -0.040 0.000 1.051 203 V CA 1.665 63.924 62.300 -0.068 0.000 1.036 203 V CB -0.558 31.231 31.823 -0.057 0.000 0.654 203 V HN 0.394 nan 8.190 nan 0.000 0.451 204 E N 0.198 120.378 120.200 -0.033 0.000 2.047 204 E HA -0.197 4.155 4.350 0.004 0.000 0.191 204 E C 2.118 178.722 176.600 0.007 0.000 0.987 204 E CA 1.060 57.454 56.400 -0.010 0.000 0.799 204 E CB -0.277 29.417 29.700 -0.010 0.000 0.752 204 E HN 0.685 nan 8.360 nan 0.000 0.449 205 E N -0.015 120.181 120.200 -0.007 0.000 2.472 205 E HA -0.112 4.240 4.350 0.004 0.000 0.200 205 E C 1.462 178.078 176.600 0.026 0.000 1.046 205 E CA 0.134 56.544 56.400 0.017 0.000 0.871 205 E CB 0.082 29.773 29.700 -0.015 0.000 0.806 205 E HN 0.070 nan 8.360 nan 0.000 0.533 206 I N 0.112 120.678 120.570 -0.007 0.000 3.708 206 I HA -0.022 4.151 4.170 0.004 0.000 0.302 206 I C 2.046 178.228 176.117 0.110 0.000 1.255 206 I CA 0.226 61.513 61.300 -0.021 0.000 1.362 206 I CB -0.013 37.929 38.000 -0.097 0.000 1.100 206 I HN -0.131 nan 8.210 nan 0.000 0.434 207 R N 1.941 122.489 120.500 0.080 0.000 2.133 207 R HA -0.192 4.150 4.340 0.004 0.000 0.245 207 R C -0.616 175.750 176.300 0.109 0.000 1.137 207 R CA 2.627 58.771 56.100 0.073 0.000 0.947 207 R CB -1.566 28.756 30.300 0.038 0.000 0.865 207 R HN 0.230 nan 8.270 nan 0.000 0.437 208 P HA -0.199 nan 4.420 nan 0.000 0.216 208 P C 0.743 178.087 177.300 0.073 0.000 1.150 208 P CA 1.665 64.808 63.100 0.072 0.000 0.843 208 P CB -0.265 31.468 31.700 0.055 0.000 0.787 209 Y N -0.255 120.067 120.300 0.037 0.000 2.314 209 Y HA -0.067 4.485 4.550 0.004 0.000 0.293 209 Y C 2.609 178.525 175.900 0.025 0.000 1.129 209 Y CA 0.414 58.545 58.100 0.051 0.000 1.201 209 Y CB -1.156 37.327 38.460 0.037 0.000 0.999 209 Y HN -0.138 nan 8.280 nan 0.000 0.541 210 I N -1.028 119.646 120.570 0.174 0.000 2.614 210 I HA -0.181 3.991 4.170 0.004 0.000 0.258 210 I C 2.016 178.162 176.117 0.049 0.000 1.189 210 I CA 0.952 62.303 61.300 0.086 0.000 1.462 210 I CB -1.162 36.870 38.000 0.053 0.000 1.092 210 I HN 0.107 nan 8.210 nan 0.000 0.442 211 V N 0.210 120.144 119.914 0.034 0.000 2.379 211 V HA -0.118 4.005 4.120 0.004 0.000 0.243 211 V C 2.357 178.441 176.094 -0.017 0.000 1.035 211 V CA 1.026 63.320 62.300 -0.010 0.000 1.035 211 V CB -0.472 31.322 31.823 -0.048 0.000 0.673 211 V HN 0.349 nan 8.190 nan 0.000 0.457 212 E N -0.133 120.063 120.200 -0.007 0.000 2.396 212 E HA -0.163 4.189 4.350 0.004 0.000 0.200 212 E C 1.955 178.583 176.600 0.045 0.000 1.023 212 E CA 0.736 57.144 56.400 0.014 0.000 0.857 212 E CB 0.016 29.754 29.700 0.064 0.000 0.775 212 E HN 0.523 nan 8.360 nan 0.000 0.525 213 L N -0.775 120.476 121.223 0.048 0.000 2.477 213 L HA 0.109 4.451 4.340 0.004 0.000 0.220 213 L C 1.463 178.349 176.870 0.028 0.000 1.106 213 L CA 0.205 55.074 54.840 0.048 0.000 0.851 213 L CB -0.294 41.798 42.059 0.055 0.000 0.994 213 L HN 0.228 nan 8.230 nan 0.000 0.462 214 G N 0.594 109.402 108.800 0.013 0.000 2.602 214 G HA2 -0.394 3.568 3.960 0.004 0.000 0.317 214 G HA3 -0.394 3.568 3.960 0.004 0.000 0.317 214 G C 0.819 175.724 174.900 0.008 0.000 1.327 214 G CA 0.470 45.573 45.100 0.004 0.000 0.971 214 G HN 0.277 nan 8.290 nan 0.000 0.540 215 E N 0.546 120.750 120.200 0.007 0.000 2.233 215 E HA -0.198 4.155 4.350 0.004 0.000 0.210 215 E C 2.171 178.777 176.600 0.010 0.000 1.046 215 E CA 1.831 58.236 56.400 0.007 0.000 0.844 215 E CB -0.251 29.454 29.700 0.008 0.000 0.741 215 E HN 0.654 nan 8.360 nan 0.000 0.465 216 E N -0.605 119.604 120.200 0.015 0.000 2.511 216 E HA 0.010 4.363 4.350 0.004 0.000 0.196 216 E C 1.514 178.125 176.600 0.018 0.000 1.066 216 E CA 0.499 56.909 56.400 0.017 0.000 0.871 216 E CB 0.007 29.720 29.700 0.023 0.000 0.863 216 E HN 0.283 nan 8.360 nan 0.000 0.520 217 G N 0.723 109.534 108.800 0.017 0.000 3.337 217 G HA2 -0.048 3.915 3.960 0.004 0.000 0.246 217 G HA3 -0.048 3.915 3.960 0.004 0.000 0.246 217 G C 1.398 176.305 174.900 0.011 0.000 1.131 217 G CA -0.326 44.785 45.100 0.018 0.000 0.773 217 G HN 0.110 nan 8.290 nan 0.000 0.544 218 R N -0.291 120.213 120.500 0.008 0.000 2.082 218 R HA -0.067 4.275 4.340 0.004 0.000 0.234 218 R C 2.051 178.354 176.300 0.003 0.000 1.136 218 R CA 1.247 57.350 56.100 0.005 0.000 0.935 218 R CB -0.246 30.056 30.300 0.004 0.000 0.842 218 R HN 0.246 nan 8.270 nan 0.000 0.430 219 L N 0.719 121.944 121.223 0.003 0.000 2.127 219 L HA -0.086 4.256 4.340 0.004 0.000 0.211 219 L C 2.450 179.320 176.870 -0.000 0.000 1.089 219 L CA 1.983 56.824 54.840 0.001 0.000 0.757 219 L CB -1.101 40.958 42.059 0.001 0.000 0.899 219 L HN 0.374 nan 8.230 nan 0.000 0.434 220 A N -0.824 121.996 122.820 0.001 0.000 1.929 220 A HA -0.173 4.149 4.320 0.004 0.000 0.216 220 A C 2.471 180.053 177.584 -0.002 0.000 1.176 220 A CA 1.203 53.239 52.037 -0.002 0.000 0.628 220 A CB -0.346 18.655 19.000 0.001 0.000 0.816 220 A HN 0.335 nan 8.150 nan 0.000 0.444 221 R N -0.904 119.597 120.500 0.001 0.000 2.075 221 R HA -0.010 4.332 4.340 0.004 0.000 0.232 221 R C 2.224 178.523 176.300 -0.001 0.000 1.126 221 R CA 1.715 57.815 56.100 0.000 0.000 0.963 221 R CB -0.377 29.924 30.300 0.002 0.000 0.858 221 R HN 0.534 nan 8.270 nan 0.000 0.435 222 M N 0.169 119.768 119.600 -0.000 0.000 2.159 222 M HA -0.203 4.280 4.480 0.004 0.000 0.263 222 M C 2.226 178.526 176.300 -0.000 0.000 1.063 222 M CA 1.711 57.011 55.300 0.000 0.000 1.110 222 M CB -0.166 32.435 32.600 0.001 0.000 1.374 222 M HN 0.179 nan 8.290 nan 0.000 0.411 223 Q N 0.292 120.091 119.800 -0.002 0.000 2.046 223 Q HA -0.092 4.250 4.340 0.004 0.000 0.200 223 Q C 2.143 178.140 176.000 -0.004 0.000 0.975 223 Q CA 1.179 56.980 55.803 -0.003 0.000 0.836 223 Q CB -0.132 28.603 28.738 -0.005 0.000 0.896 223 Q HN 0.510 nan 8.270 nan 0.000 0.428 224 L N 0.197 121.415 121.223 -0.008 0.000 2.012 224 L HA -0.253 4.089 4.340 0.004 0.000 0.210 224 L C 2.666 179.530 176.870 -0.009 0.000 1.073 224 L CA 1.480 56.312 54.840 -0.013 0.000 0.748 224 L CB -0.361 41.689 42.059 -0.015 0.000 0.891 224 L HN 0.192 nan 8.230 nan 0.000 0.431 225 R N -0.173 120.324 120.500 -0.005 0.000 2.092 225 R HA -0.152 4.190 4.340 0.004 0.000 0.231 225 R C 2.170 178.472 176.300 0.003 0.000 1.119 225 R CA 1.136 57.235 56.100 -0.001 0.000 0.970 225 R CB 0.032 30.333 30.300 0.001 0.000 0.864 225 R HN 0.276 nan 8.270 nan 0.000 0.440 226 E N 0.465 120.667 120.200 0.004 0.000 2.152 226 E HA -0.142 4.210 4.350 0.004 0.000 0.192 226 E C 1.946 178.553 176.600 0.013 0.000 0.983 226 E CA 0.906 57.311 56.400 0.009 0.000 0.818 226 E CB 0.036 29.741 29.700 0.008 0.000 0.758 226 E HN 0.439 nan 8.360 nan 0.000 0.467 227 L N 0.437 121.665 121.223 0.008 0.000 2.270 227 L HA -0.025 4.317 4.340 0.004 0.000 0.210 227 L C 2.144 179.017 176.870 0.004 0.000 1.104 227 L CA 1.413 56.259 54.840 0.011 0.000 0.804 227 L CB -0.042 42.021 42.059 0.006 0.000 0.937 227 L HN 0.136 nan 8.230 nan 0.000 0.450 228 T N -5.347 109.202 114.554 -0.008 0.000 3.044 228 T HA 0.080 4.432 4.350 0.004 0.000 0.260 228 T C 1.199 175.895 174.700 -0.007 0.000 1.019 228 T CA -0.201 61.885 62.100 -0.024 0.000 0.921 228 T CB 0.497 69.342 68.868 -0.039 0.000 1.053 228 T HN 0.146 nan 8.240 nan 0.000 0.533 229 E N 1.959 122.164 120.200 0.008 0.000 2.242 229 E HA -0.292 4.061 4.350 0.004 0.000 0.247 229 E C 0.829 177.444 176.600 0.024 0.000 1.056 229 E CA 2.413 58.823 56.400 0.017 0.000 0.999 229 E CB -0.139 29.575 29.700 0.023 0.000 0.891 229 E HN 0.484 nan 8.360 nan 0.000 0.512 230 D N -0.688 119.736 120.400 0.040 0.000 2.349 230 D HA 0.013 4.655 4.640 0.004 0.000 0.214 230 D C 1.685 178.025 176.300 0.068 0.000 1.063 230 D CA 0.114 54.147 54.000 0.054 0.000 0.847 230 D CB 0.539 41.379 40.800 0.066 0.000 0.933 230 D HN 0.086 nan 8.370 nan 0.000 0.513 231 V N 2.351 122.288 119.914 0.039 0.000 2.332 231 V HA -0.269 3.853 4.120 0.004 0.000 0.248 231 V C 2.366 178.473 176.094 0.022 0.000 1.055 231 V CA 2.131 64.432 62.300 0.002 0.000 1.038 231 V CB -0.484 31.232 31.823 -0.178 0.000 0.651 231 V HN 0.286 nan 8.190 nan 0.000 0.450 232 D N -0.268 120.148 120.400 0.027 0.000 2.117 232 D HA -0.215 4.427 4.640 0.004 0.000 0.198 232 D C 1.656 178.004 176.300 0.081 0.000 0.982 232 D CA 1.445 55.480 54.000 0.058 0.000 0.828 232 D CB -0.589 40.239 40.800 0.046 0.000 0.967 232 D HN 0.336 nan 8.370 nan 0.000 0.464 233 D N 0.386 120.829 120.400 0.071 0.000 2.178 233 D HA -0.085 4.557 4.640 0.004 0.000 0.201 233 D C 2.210 178.568 176.300 0.098 0.000 0.980 233 D CA 0.296 54.341 54.000 0.075 0.000 0.842 233 D CB -0.249 40.589 40.800 0.063 0.000 0.948 233 D HN 0.239 nan 8.370 nan 0.000 0.472 234 L N 0.059 121.351 121.223 0.116 0.000 2.109 234 L HA -0.081 4.261 4.340 0.004 0.000 0.207 234 L C 2.253 179.222 176.870 0.165 0.000 1.086 234 L CA 0.680 55.609 54.840 0.149 0.000 0.760 234 L CB 0.021 42.200 42.059 0.200 0.000 0.910 234 L HN 0.021 nan 8.230 nan 0.000 0.437 235 L N -1.757 119.563 121.223 0.161 0.000 2.109 235 L HA -0.161 4.181 4.340 0.004 0.000 0.207 235 L C 2.413 179.388 176.870 0.175 0.000 1.086 235 L CA 0.538 55.476 54.840 0.164 0.000 0.760 235 L CB -0.495 41.671 42.059 0.179 0.000 0.910 235 L HN 0.068 nan 8.230 nan 0.000 0.437 236 V N 0.327 120.332 119.914 0.152 0.000 2.295 236 V HA -0.290 3.832 4.120 0.004 0.000 0.246 236 V C 2.416 178.577 176.094 0.113 0.000 1.049 236 V CA 1.685 64.062 62.300 0.128 0.000 1.024 236 V CB -0.355 31.523 31.823 0.093 0.000 0.648 236 V HN 0.346 nan 8.190 nan 0.000 0.447 237 L N -0.977 120.315 121.223 0.115 0.000 2.131 237 L HA -0.182 4.160 4.340 0.004 0.000 0.210 237 L C 2.388 179.351 176.870 0.156 0.000 1.092 237 L CA 1.321 56.234 54.840 0.123 0.000 0.759 237 L CB -0.455 41.683 42.059 0.132 0.000 0.903 237 L HN 0.313 nan 8.230 nan 0.000 0.435 238 L N -0.410 120.921 121.223 0.179 0.000 2.046 238 L HA -0.234 4.108 4.340 0.004 0.000 0.208 238 L C 2.465 179.499 176.870 0.274 0.000 1.077 238 L CA 1.365 56.355 54.840 0.249 0.000 0.747 238 L CB -0.272 41.903 42.059 0.194 0.000 0.896 238 L HN 0.217 nan 8.230 nan 0.000 0.432 239 I N -0.922 119.774 120.570 0.210 0.000 2.226 239 I HA -0.343 3.829 4.170 0.004 0.000 0.245 239 I C 2.540 178.756 176.117 0.165 0.000 1.100 239 I CA 1.424 62.848 61.300 0.207 0.000 1.374 239 I CB -0.218 37.900 38.000 0.197 0.000 1.057 239 I HN 0.298 nan 8.210 nan 0.000 0.413 240 M N 0.088 119.753 119.600 0.107 0.000 2.159 240 M HA -0.213 4.270 4.480 0.004 0.000 0.263 240 M C 1.537 177.923 176.300 0.144 0.000 1.063 240 M CA 1.669 56.989 55.300 0.033 0.000 1.110 240 M CB -0.253 32.259 32.600 -0.146 0.000 1.374 240 M HN 0.142 nan 8.290 nan 0.000 0.411 241 D N -1.339 119.138 120.400 0.129 0.000 2.249 241 D HA -0.050 4.592 4.640 0.004 0.000 0.205 241 D C 0.987 177.103 176.300 -0.307 0.000 0.962 241 D CA 1.214 55.170 54.000 -0.073 0.000 0.860 241 D CB 0.189 40.832 40.800 -0.262 0.000 0.955 241 D HN 0.362 nan 8.370 nan 0.000 0.505 242 Y N 0.139 120.525 120.300 0.144 0.000 2.481 242 Y HA 0.169 4.720 4.550 0.003 0.000 0.247 242 Y C 0.902 176.960 175.900 0.262 0.000 1.151 242 Y CA -0.479 57.715 58.100 0.156 0.000 1.238 242 Y CB 0.137 38.650 38.460 0.088 0.000 1.179 242 Y HN -0.204 nan 8.280 nan 0.000 0.524 243 S N -1.052 114.843 115.700 0.325 0.000 2.572 243 S HA 0.013 4.485 4.470 0.004 0.000 0.279 243 S C 1.701 176.394 174.600 0.154 0.000 1.341 243 S CA 0.162 58.534 58.200 0.288 0.000 1.043 243 S CB 1.618 64.914 63.200 0.160 0.000 0.887 243 S HN 0.268 nan 8.310 nan 0.000 0.516 244 S N 1.248 116.848 115.700 -0.166 0.000 2.359 244 S HA -0.180 4.292 4.470 0.004 0.000 0.223 244 S C 0.740 175.246 174.600 -0.156 0.000 1.039 244 S CA 1.551 59.480 58.200 -0.452 0.000 1.042 244 S CB -0.799 61.901 63.200 -0.833 0.000 0.915 244 S HN 0.949 nan 8.310 nan 0.000 0.439 245 E N 0.545 120.683 120.200 -0.104 0.000 2.207 245 E HA 0.485 4.837 4.350 0.004 0.000 0.270 245 E C -0.595 175.994 176.600 -0.019 0.000 0.927 245 E CA -0.901 55.467 56.400 -0.053 0.000 0.799 245 E CB 0.948 30.615 29.700 -0.055 0.000 1.172 245 E HN 0.126 nan 8.360 nan 0.000 0.404 246 E N 1.184 121.375 120.200 -0.015 0.000 2.975 246 E HA -0.048 4.304 4.350 0.004 0.000 0.269 246 E C -1.304 175.278 176.600 -0.030 0.000 0.905 246 E CA 0.561 56.951 56.400 -0.016 0.000 0.967 246 E CB 0.462 30.143 29.700 -0.033 0.000 0.925 246 E HN 0.380 nan 8.360 nan 0.000 0.507 247 V N 4.333 124.220 119.914 -0.047 0.000 2.841 247 V HA 0.245 4.367 4.120 0.004 0.000 0.310 247 V C -0.156 175.873 176.094 -0.108 0.000 1.090 247 V CA -0.877 61.395 62.300 -0.048 0.000 0.930 247 V CB 1.940 33.762 31.823 -0.001 0.000 1.014 247 V HN 0.774 nan 8.190 nan 0.000 0.425 248 E N 1.711 121.878 120.200 -0.055 0.000 2.366 248 E HA 0.156 4.509 4.350 0.004 0.000 0.266 248 E C 0.941 177.547 176.600 0.010 0.000 1.051 248 E CA -0.068 56.325 56.400 -0.013 0.000 0.884 248 E CB 1.119 30.840 29.700 0.034 0.000 1.006 248 E HN 0.794 nan 8.360 nan 0.000 0.417 249 E N 2.969 123.208 120.200 0.064 0.000 2.065 249 E HA -0.337 4.015 4.350 0.004 0.000 0.201 249 E C 1.567 178.186 176.600 0.032 0.000 1.016 249 E CA 1.956 58.376 56.400 0.034 0.000 0.818 249 E CB 0.080 29.806 29.700 0.043 0.000 0.749 249 E HN 0.697 nan 8.360 nan 0.000 0.453 250 E N -0.781 119.441 120.200 0.037 0.000 2.085 250 E HA -0.186 4.167 4.350 0.004 0.000 0.194 250 E C 1.960 178.578 176.600 0.031 0.000 0.994 250 E CA 1.786 58.205 56.400 0.030 0.000 0.801 250 E CB -0.006 29.710 29.700 0.027 0.000 0.743 250 E HN 0.251 nan 8.360 nan 0.000 0.453 251 T N 0.464 115.036 114.554 0.030 0.000 2.720 251 T HA -0.157 4.195 4.350 0.004 0.000 0.268 251 T C 1.818 176.546 174.700 0.048 0.000 1.037 251 T CA 1.330 63.449 62.100 0.032 0.000 1.144 251 T CB -0.282 68.601 68.868 0.026 0.000 0.864 251 T HN 0.345 nan 8.240 nan 0.000 0.444 252 A N 1.314 124.166 122.820 0.053 0.000 1.930 252 A HA -0.137 4.185 4.320 0.004 0.000 0.217 252 A C 2.266 179.904 177.584 0.091 0.000 1.175 252 A CA 1.324 53.411 52.037 0.084 0.000 0.627 252 A CB -0.577 18.468 19.000 0.075 0.000 0.815 252 A HN 0.546 nan 8.150 nan 0.000 0.443 253 Q N -0.323 119.516 119.800 0.065 0.000 2.170 253 Q HA -0.142 4.200 4.340 0.004 0.000 0.203 253 Q C 1.427 177.454 176.000 0.045 0.000 0.976 253 Q CA 1.277 57.115 55.803 0.058 0.000 0.858 253 Q CB -0.196 28.567 28.738 0.041 0.000 0.907 253 Q HN 0.623 nan 8.270 nan 0.000 0.433 254 N N 0.457 119.178 118.700 0.036 0.000 2.354 254 N HA -0.010 4.732 4.740 0.004 0.000 0.179 254 N C 1.647 177.167 175.510 0.015 0.000 1.021 254 N CA 0.756 53.815 53.050 0.014 0.000 0.887 254 N CB 0.123 38.614 38.487 0.008 0.000 0.974 254 N HN 0.278 nan 8.380 nan 0.000 0.437 255 I N 0.412 121.020 120.570 0.063 0.000 2.546 255 I HA -0.171 4.001 4.170 0.004 0.000 0.255 255 I C 2.070 178.267 176.117 0.133 0.000 1.163 255 I CA 0.406 61.779 61.300 0.123 0.000 1.457 255 I CB 0.032 38.147 38.000 0.193 0.000 1.092 255 I HN 0.047 nan 8.210 nan 0.000 0.434 256 L N 0.406 121.687 121.223 0.097 0.000 2.023 256 L HA -0.159 4.183 4.340 0.004 0.000 0.205 256 L C 2.477 179.318 176.870 -0.049 0.000 1.073 256 L CA 1.869 56.745 54.840 0.059 0.000 0.745 256 L CB -0.850 41.292 42.059 0.138 0.000 0.900 256 L HN 0.110 nan 8.230 nan 0.000 0.435 257 Q N -0.138 119.649 119.800 -0.021 0.000 2.135 257 Q HA -0.265 4.077 4.340 0.004 0.000 0.204 257 Q C 2.010 177.951 176.000 -0.098 0.000 0.981 257 Q CA 1.976 57.751 55.803 -0.045 0.000 0.856 257 Q CB -0.545 28.176 28.738 -0.028 0.000 0.902 257 Q HN 0.672 nan 8.270 nan 0.000 0.425 258 D N -0.512 119.809 120.400 -0.131 0.000 2.104 258 D HA -0.163 4.479 4.640 0.004 0.000 0.194 258 D C 1.385 177.474 176.300 -0.351 0.000 0.994 258 D CA 1.099 54.953 54.000 -0.243 0.000 0.830 258 D CB -0.200 40.414 40.800 -0.309 0.000 0.959 258 D HN 0.197 nan 8.370 nan 0.000 0.452 259 F N -0.230 119.512 119.950 -0.347 0.000 2.661 259 F HA 0.193 4.722 4.527 0.003 0.000 0.298 259 F C 1.970 177.566 175.800 -0.340 0.000 1.137 259 F CA 0.226 57.956 58.000 -0.450 0.000 1.454 259 F CB 0.099 38.498 39.000 -1.002 0.000 1.103 259 F HN 0.049 nan 8.300 nan 0.000 0.577 260 I N -0.759 119.737 120.570 -0.123 0.000 3.226 260 I HA -0.099 4.073 4.170 0.004 0.000 0.277 260 I C 1.986 178.078 176.117 -0.040 0.000 1.243 260 I CA 1.218 62.487 61.300 -0.052 0.000 1.459 260 I CB -0.233 37.747 38.000 -0.033 0.000 1.093 260 I HN 0.224 nan 8.210 nan 0.000 0.453 261 T N -2.353 112.161 114.554 -0.067 0.000 3.429 261 T HA 0.117 4.469 4.350 0.004 0.000 0.212 261 T C 1.726 176.386 174.700 -0.068 0.000 0.980 261 T CA -0.231 61.836 62.100 -0.054 0.000 1.201 261 T CB 0.031 68.868 68.868 -0.051 0.000 1.289 261 T HN -0.022 nan 8.240 nan 0.000 0.346 262 R N 1.352 121.789 120.500 -0.104 0.000 2.277 262 R HA 0.113 4.456 4.340 0.004 0.000 0.199 262 R C 0.739 176.954 176.300 -0.142 0.000 1.020 262 R CA 0.473 56.502 56.100 -0.118 0.000 0.911 262 R CB -0.252 29.961 30.300 -0.145 0.000 0.725 262 R HN 0.308 nan 8.270 nan 0.000 0.483 263 R N 1.237 121.581 120.500 -0.260 0.000 2.817 263 R HA -0.038 4.304 4.340 0.004 0.000 0.264 263 R C -0.331 175.913 176.300 -0.093 0.000 1.009 263 R CA 0.386 56.320 56.100 -0.277 0.000 1.133 263 R CB 0.245 30.152 30.300 -0.656 0.000 1.013 263 R HN 0.405 nan 8.270 nan 0.000 0.453 264 E N 3.534 123.761 120.200 0.046 0.000 2.174 264 E HA 0.117 4.469 4.350 0.004 0.000 0.282 264 E C -1.972 174.839 176.600 0.351 0.000 0.992 264 E CA -2.025 54.472 56.400 0.161 0.000 0.803 264 E CB 1.291 31.057 29.700 0.109 0.000 1.090 264 E HN 0.387 nan 8.360 nan 0.000 0.396 265 P HA -0.060 nan 4.420 nan 0.000 0.251 265 P C -0.009 177.415 177.300 0.208 0.000 1.624 265 P CA 0.107 63.418 63.100 0.352 0.000 0.907 265 P CB -0.548 31.375 31.700 0.373 0.000 1.867 266 S N 0.078 115.905 115.700 0.211 0.000 2.565 266 S HA 0.280 4.752 4.470 0.004 0.000 0.276 266 S C -1.518 173.140 174.600 0.098 0.000 1.326 266 S CA -1.180 57.100 58.200 0.133 0.000 1.045 266 S CB 0.886 64.160 63.200 0.124 0.000 0.918 266 S HN -0.092 nan 8.310 nan 0.000 0.505 267 P HA -0.179 nan 4.420 nan 0.000 0.217 267 P C 1.112 178.434 177.300 0.037 0.000 1.162 267 P CA 1.354 64.466 63.100 0.021 0.000 0.901 267 P CB -0.138 31.566 31.700 0.007 0.000 0.793 268 I N -1.456 119.147 120.570 0.056 0.000 2.493 268 I HA -0.135 4.037 4.170 0.004 0.000 0.254 268 I C 2.444 178.627 176.117 0.110 0.000 1.160 268 I CA 1.475 62.816 61.300 0.069 0.000 1.445 268 I CB -1.345 36.691 38.000 0.061 0.000 1.086 268 I HN -0.035 nan 8.210 nan 0.000 0.433 269 S N 0.610 116.398 115.700 0.146 0.000 2.371 269 S HA -0.025 4.447 4.470 0.004 0.000 0.224 269 S C 2.119 176.911 174.600 0.321 0.000 1.029 269 S CA 0.906 59.245 58.200 0.230 0.000 0.978 269 S CB -0.243 63.129 63.200 0.287 0.000 0.833 269 S HN 0.355 nan 8.310 nan 0.000 0.466 270 I N 1.962 122.651 120.570 0.199 0.000 2.090 270 I HA -0.199 3.973 4.170 0.004 0.000 0.236 270 I C 2.833 179.032 176.117 0.136 0.000 1.064 270 I CA 1.575 62.893 61.300 0.029 0.000 1.324 270 I CB -0.751 37.144 38.000 -0.176 0.000 1.044 270 I HN 0.481 nan 8.210 nan 0.000 0.399 271 S N 1.057 116.816 115.700 0.098 0.000 2.380 271 S HA -0.252 4.220 4.470 0.004 0.000 0.229 271 S C 2.165 176.922 174.600 0.262 0.000 1.043 271 S CA 1.012 59.298 58.200 0.145 0.000 1.038 271 S CB -0.539 62.692 63.200 0.052 0.000 0.872 271 S HN 0.311 nan 8.310 nan 0.000 0.456 272 R N 0.923 121.549 120.500 0.209 0.000 2.080 272 R HA 0.011 4.354 4.340 0.004 0.000 0.236 272 R C 2.457 178.877 176.300 0.199 0.000 1.137 272 R CA 1.543 57.757 56.100 0.190 0.000 0.943 272 R CB -1.456 28.937 30.300 0.154 0.000 0.846 272 R HN 0.483 nan 8.270 nan 0.000 0.431 273 V N 1.611 121.679 119.914 0.257 0.000 2.720 273 V HA -0.167 3.955 4.120 0.004 0.000 0.256 273 V C 2.212 178.449 176.094 0.237 0.000 1.082 273 V CA 1.204 63.663 62.300 0.264 0.000 1.101 273 V CB -0.412 31.684 31.823 0.454 0.000 0.693 273 V HN 0.247 nan 8.190 nan 0.000 0.479 274 L N 0.148 121.532 121.223 0.269 0.000 2.599 274 L HA 0.258 4.600 4.340 0.004 0.000 0.230 274 L C 1.720 178.695 176.870 0.176 0.000 1.141 274 L CA 0.910 55.923 54.840 0.288 0.000 0.877 274 L CB -0.240 42.062 42.059 0.404 0.000 1.009 274 L HN 0.541 nan 8.230 nan 0.000 0.447 275 G N -1.317 107.541 108.800 0.096 0.000 2.163 275 G HA2 -0.275 3.687 3.960 0.004 0.000 0.213 275 G HA3 -0.275 3.687 3.960 0.004 0.000 0.213 275 G C -0.186 174.556 174.900 -0.265 0.000 0.991 275 G CA -0.620 44.411 45.100 -0.114 0.000 0.653 275 G HN 0.241 nan 8.290 nan 0.000 0.518 276 Y N 0.827 121.165 120.300 0.063 0.000 2.328 276 Y HA 0.533 5.085 4.550 0.002 0.000 0.337 276 Y C 0.205 176.133 175.900 0.047 0.000 1.008 276 Y CA -1.060 57.070 58.100 0.052 0.000 1.129 276 Y CB 1.566 40.056 38.460 0.050 0.000 1.185 276 Y HN 0.053 nan 8.280 nan 0.000 0.476 277 D N 3.836 124.322 120.400 0.143 0.000 2.483 277 D HA 0.291 4.934 4.640 0.004 0.000 0.220 277 D C -1.041 175.321 176.300 0.102 0.000 1.173 277 D CA 0.206 54.267 54.000 0.100 0.000 0.964 277 D CB 0.054 40.890 40.800 0.059 0.000 1.046 277 D HN 0.221 nan 8.370 nan 0.000 0.517 278 V N 3.182 123.160 119.914 0.106 0.000 2.815 278 V HA 0.333 4.455 4.120 0.004 0.000 0.314 278 V C 0.411 176.543 176.094 0.063 0.000 1.064 278 V CA -0.648 61.699 62.300 0.079 0.000 0.952 278 V CB 2.044 33.912 31.823 0.074 0.000 1.020 278 V HN 0.272 nan 8.190 nan 0.000 0.439 279 Q N 0.579 120.408 119.800 0.048 0.000 2.140 279 Q HA 0.297 4.639 4.340 0.004 0.000 0.227 279 Q C -0.026 175.995 176.000 0.034 0.000 0.798 279 Q CA 0.073 55.901 55.803 0.042 0.000 0.987 279 Q CB 1.192 29.952 28.738 0.036 0.000 1.161 279 Q HN 0.731 nan 8.270 nan 0.000 0.480 280 Q N -0.590 119.228 119.800 0.030 0.000 2.271 280 Q HA 0.591 4.934 4.340 0.004 0.000 0.268 280 Q C -0.325 175.685 176.000 0.016 0.000 1.021 280 Q CA -0.191 55.626 55.803 0.022 0.000 0.802 280 Q CB 1.419 30.168 28.738 0.018 0.000 1.282 280 Q HN 0.165 nan 8.270 nan 0.000 0.431 281 A N 3.172 126.000 122.820 0.014 0.000 2.139 281 A HA -0.153 4.169 4.320 0.004 0.000 0.221 281 A C 1.652 179.233 177.584 -0.006 0.000 1.159 281 A CA 2.033 54.072 52.037 0.005 0.000 0.662 281 A CB -0.410 18.593 19.000 0.006 0.000 0.796 281 A HN 0.819 nan 8.150 nan 0.000 0.463 282 A N -0.620 122.199 122.820 -0.002 0.000 1.898 282 A HA -0.106 4.216 4.320 0.004 0.000 0.214 282 A C 2.007 179.585 177.584 -0.010 0.000 1.183 282 A CA 1.201 53.233 52.037 -0.007 0.000 0.622 282 A CB -0.450 18.549 19.000 -0.003 0.000 0.824 282 A HN 0.624 nan 8.150 nan 0.000 0.444 283 Q N 0.070 119.868 119.800 -0.003 0.000 2.297 283 Q HA -0.115 4.228 4.340 0.004 0.000 0.208 283 Q C 1.831 177.821 176.000 -0.017 0.000 0.981 283 Q CA 1.115 56.917 55.803 -0.002 0.000 0.876 283 Q CB -0.524 28.220 28.738 0.011 0.000 0.921 283 Q HN 0.674 nan 8.270 nan 0.000 0.446 284 L N 0.942 122.148 121.223 -0.030 0.000 2.043 284 L HA -0.259 4.083 4.340 0.004 0.000 0.212 284 L C 1.829 178.658 176.870 -0.068 0.000 1.075 284 L CA 1.148 55.951 54.840 -0.062 0.000 0.752 284 L CB -0.572 41.445 42.059 -0.070 0.000 0.891 284 L HN 0.234 nan 8.230 nan 0.000 0.432 285 D N -0.076 120.294 120.400 -0.050 0.000 2.263 285 D HA -0.156 4.486 4.640 0.004 0.000 0.208 285 D C 1.329 177.606 176.300 -0.037 0.000 0.971 285 D CA 1.115 55.086 54.000 -0.048 0.000 0.867 285 D CB -0.084 40.694 40.800 -0.036 0.000 0.929 285 D HN 0.461 nan 8.370 nan 0.000 0.492 286 D N 0.084 120.468 120.400 -0.027 0.000 2.349 286 D HA 0.024 4.666 4.640 0.004 0.000 0.214 286 D C 0.062 176.356 176.300 -0.009 0.000 1.063 286 D CA 0.095 54.087 54.000 -0.014 0.000 0.847 286 D CB 1.500 42.298 40.800 -0.004 0.000 0.933 286 D HN -0.000 nan 8.370 nan 0.000 0.513 287 V N 2.483 122.382 119.914 -0.026 0.000 2.333 287 V HA 0.176 4.298 4.120 0.004 0.000 0.274 287 V C 0.156 176.232 176.094 -0.031 0.000 1.028 287 V CA -0.607 61.681 62.300 -0.020 0.000 0.851 287 V CB 1.179 32.969 31.823 -0.055 0.000 1.000 287 V HN -0.073 nan 8.190 nan 0.000 0.456 288 L N 5.947 127.176 121.223 0.009 0.000 2.395 288 L HA 0.630 4.973 4.340 0.004 0.000 0.269 288 L C -0.041 176.863 176.870 0.056 0.000 1.133 288 L CA 0.337 55.188 54.840 0.020 0.000 0.812 288 L CB 1.429 43.506 42.059 0.030 0.000 1.125 288 L HN 0.376 nan 8.230 nan 0.000 0.452 289 V N 0.593 120.553 119.914 0.077 0.000 3.012 289 V HA 0.541 4.664 4.120 0.004 0.000 0.307 289 V C -0.748 175.471 176.094 0.208 0.000 1.166 289 V CA -0.654 61.745 62.300 0.165 0.000 0.974 289 V CB 2.424 34.360 31.823 0.188 0.000 1.040 289 V HN 0.707 nan 8.190 nan 0.000 0.428 290 S N 1.865 117.669 115.700 0.173 0.000 2.532 290 S HA 0.758 5.230 4.470 0.004 0.000 0.299 290 S C 0.016 174.562 174.600 -0.090 0.000 1.105 290 S CA -0.290 57.961 58.200 0.085 0.000 1.018 290 S CB 1.742 64.967 63.200 0.041 0.000 1.021 290 S HN 1.187 nan 8.310 nan 0.000 0.483 291 A N 2.664 125.343 122.820 -0.234 0.000 2.488 291 A HA 0.314 4.636 4.320 0.004 0.000 0.249 291 A C 1.163 178.589 177.584 -0.262 0.000 1.083 291 A CA -0.073 51.657 52.037 -0.512 0.000 0.768 291 A CB 0.165 18.916 19.000 -0.413 0.000 1.017 291 A HN 0.787 nan 8.150 nan 0.000 0.496 292 R N 1.595 121.943 120.500 -0.253 0.000 2.096 292 R HA 0.073 4.415 4.340 0.004 0.000 0.235 292 R C 1.659 177.788 176.300 -0.284 0.000 1.127 292 R CA 1.623 57.586 56.100 -0.228 0.000 0.968 292 R CB -0.364 29.798 30.300 -0.229 0.000 0.861 292 R HN 1.658 nan 8.270 nan 0.000 0.440 293 G N -2.581 106.074 108.800 -0.240 0.000 2.183 293 G HA2 -0.259 3.703 3.960 0.004 0.000 0.168 293 G HA3 -0.259 3.703 3.960 0.004 0.000 0.168 293 G C 0.705 175.528 174.900 -0.129 0.000 1.008 293 G CA 0.074 45.067 45.100 -0.178 0.000 0.677 293 G HN 0.317 nan 8.290 nan 0.000 0.498 294 Y N 0.329 120.625 120.300 -0.006 0.000 2.114 294 Y HA -0.061 4.491 4.550 0.003 0.000 0.284 294 Y C 3.005 178.929 175.900 0.040 0.000 1.143 294 Y CA 2.068 60.193 58.100 0.042 0.000 1.135 294 Y CB -0.187 38.311 38.460 0.063 0.000 0.980 294 Y HN 0.234 nan 8.280 nan 0.000 0.499 295 R N 0.682 121.300 120.500 0.197 0.000 2.091 295 R HA -0.207 4.135 4.340 0.004 0.000 0.238 295 R C 2.271 178.623 176.300 0.087 0.000 1.136 295 R CA 1.611 57.791 56.100 0.133 0.000 0.959 295 R CB -0.739 29.633 30.300 0.120 0.000 0.856 295 R HN 0.435 nan 8.270 nan 0.000 0.437 296 L N 0.650 121.906 121.223 0.054 0.000 2.072 296 L HA -0.106 4.236 4.340 0.004 0.000 0.205 296 L C 2.324 179.209 176.870 0.025 0.000 1.079 296 L CA 0.836 55.692 54.840 0.028 0.000 0.752 296 L CB -0.114 41.946 42.059 0.002 0.000 0.906 296 L HN 0.217 nan 8.230 nan 0.000 0.436 297 L N -0.100 121.139 121.223 0.026 0.000 2.017 297 L HA -0.275 4.067 4.340 0.004 0.000 0.208 297 L C 2.662 179.564 176.870 0.053 0.000 1.073 297 L CA 1.624 56.481 54.840 0.028 0.000 0.745 297 L CB -0.488 41.587 42.059 0.027 0.000 0.894 297 L HN 0.288 nan 8.230 nan 0.000 0.432 298 K N -0.605 119.846 120.400 0.085 0.000 1.980 298 K HA -0.131 4.192 4.320 0.004 0.000 0.208 298 K C 2.095 178.728 176.600 0.056 0.000 1.043 298 K CA 1.777 58.111 56.287 0.078 0.000 0.938 298 K CB -0.144 32.416 32.500 0.099 0.000 0.724 298 K HN 0.098 nan 8.250 nan 0.000 0.438 299 T N 1.034 115.623 114.554 0.059 0.000 2.597 299 T HA -0.157 4.196 4.350 0.004 0.000 0.267 299 T C 1.878 176.598 174.700 0.034 0.000 1.053 299 T CA 2.064 64.193 62.100 0.047 0.000 1.165 299 T CB -0.175 68.724 68.868 0.052 0.000 0.863 299 T HN 0.052 nan 8.240 nan 0.000 0.427 300 V N 1.161 121.092 119.914 0.028 0.000 2.326 300 V HA 0.115 4.237 4.120 0.004 0.000 0.238 300 V C 2.806 178.908 176.094 0.014 0.000 1.038 300 V CA 1.281 63.592 62.300 0.018 0.000 1.032 300 V CB -1.269 30.561 31.823 0.011 0.000 0.675 300 V HN 0.491 nan 8.190 nan 0.000 0.467 301 A N -0.888 121.939 122.820 0.012 0.000 2.125 301 A HA -0.152 4.170 4.320 0.004 0.000 0.219 301 A C 1.539 179.132 177.584 0.014 0.000 1.156 301 A CA 1.071 53.112 52.037 0.007 0.000 0.671 301 A CB -0.288 18.712 19.000 0.001 0.000 0.794 301 A HN 0.485 nan 8.150 nan 0.000 0.459 302 R N -2.514 117.999 120.500 0.022 0.000 3.989 302 R HA -0.145 4.197 4.340 0.004 0.000 0.377 302 R C -0.421 175.894 176.300 0.025 0.000 1.158 302 R CA 0.926 57.040 56.100 0.023 0.000 1.035 302 R CB -2.717 27.593 30.300 0.017 0.000 1.557 302 R HN 0.465 nan 8.270 nan 0.000 0.551 303 I N 2.607 123.196 120.570 0.031 0.000 2.452 303 I HA 0.155 4.328 4.170 0.004 0.000 0.287 303 I C -1.559 174.583 176.117 0.043 0.000 1.079 303 I CA -2.717 58.604 61.300 0.035 0.000 1.387 303 I CB 0.006 38.030 38.000 0.041 0.000 1.404 303 I HN -0.240 nan 8.210 nan 0.000 0.522 304 P HA -0.014 nan 4.420 nan 0.000 0.265 304 P C 1.005 178.313 177.300 0.014 0.000 1.187 304 P CA -0.210 62.896 63.100 0.010 0.000 0.766 304 P CB 0.691 32.386 31.700 -0.009 0.000 0.820 305 L N 3.649 124.871 121.223 -0.001 0.000 2.051 305 L HA -0.288 4.055 4.340 0.004 0.000 0.214 305 L C 2.276 179.028 176.870 -0.198 0.000 1.076 305 L CA 2.537 57.374 54.840 -0.004 0.000 0.758 305 L CB -1.303 40.718 42.059 -0.064 0.000 0.890 305 L HN 0.450 nan 8.230 nan 0.000 0.433 306 S N -0.859 114.673 115.700 -0.280 0.000 2.365 306 S HA -0.235 4.237 4.470 0.004 0.000 0.225 306 S C 2.000 176.532 174.600 -0.113 0.000 1.039 306 S CA 1.859 59.855 58.200 -0.339 0.000 1.033 306 S CB -0.982 62.104 63.200 -0.191 0.000 0.887 306 S HN 0.504 nan 8.310 nan 0.000 0.447 307 I N 2.069 122.628 120.570 -0.017 0.000 2.500 307 I HA 0.030 4.202 4.170 0.004 0.000 0.252 307 I C 2.869 179.058 176.117 0.121 0.000 1.142 307 I CA 0.830 62.161 61.300 0.052 0.000 1.451 307 I CB -1.130 36.893 38.000 0.038 0.000 1.093 307 I HN 0.469 nan 8.210 nan 0.000 0.430 308 G N 0.432 109.327 108.800 0.159 0.000 2.442 308 G HA2 -0.255 3.707 3.960 0.004 0.000 0.219 308 G HA3 -0.255 3.707 3.960 0.004 0.000 0.219 308 G C 1.602 176.708 174.900 0.343 0.000 1.141 308 G CA 0.556 45.792 45.100 0.227 0.000 0.763 308 G HN 0.355 nan 8.290 nan 0.000 0.554 309 Y N 1.005 121.450 120.300 0.241 0.000 2.114 309 Y HA -0.231 4.322 4.550 0.004 0.000 0.282 309 Y C 2.972 178.939 175.900 0.111 0.000 1.165 309 Y CA 1.246 59.498 58.100 0.253 0.000 1.148 309 Y CB -0.222 38.354 38.460 0.193 0.000 0.972 309 Y HN 0.292 nan 8.280 nan 0.000 0.504 310 N N -0.440 118.415 118.700 0.257 0.000 2.166 310 N HA -0.175 4.567 4.740 0.004 0.000 0.186 310 N C 1.662 177.240 175.510 0.115 0.000 1.019 310 N CA 1.126 54.263 53.050 0.144 0.000 0.856 310 N CB -0.235 38.318 38.487 0.110 0.000 0.993 310 N HN 0.042 nan 8.380 nan 0.000 0.426 311 V N 0.766 120.762 119.914 0.136 0.000 2.270 311 V HA -0.170 3.952 4.120 0.004 0.000 0.245 311 V C 2.247 178.438 176.094 0.162 0.000 1.043 311 V CA 1.313 63.721 62.300 0.181 0.000 1.014 311 V CB -0.388 31.508 31.823 0.123 0.000 0.645 311 V HN 0.142 nan 8.190 nan 0.000 0.447 312 V N -0.188 119.732 119.914 0.009 0.000 2.490 312 V HA -0.270 3.853 4.120 0.004 0.000 0.250 312 V C 2.545 178.620 176.094 -0.031 0.000 1.061 312 V CA 2.243 64.486 62.300 -0.094 0.000 1.064 312 V CB -0.806 30.778 31.823 -0.398 0.000 0.670 312 V HN 0.462 nan 8.190 nan 0.000 0.461 313 R N -0.588 119.911 120.500 -0.001 0.000 2.091 313 R HA -0.159 4.183 4.340 0.004 0.000 0.238 313 R C 2.270 178.532 176.300 -0.064 0.000 1.136 313 R CA 2.025 58.116 56.100 -0.014 0.000 0.959 313 R CB -0.215 30.098 30.300 0.021 0.000 0.856 313 R HN 0.470 nan 8.270 nan 0.000 0.437 314 M N -1.499 118.037 119.600 -0.107 0.000 2.357 314 M HA 0.050 4.532 4.480 0.004 0.000 0.266 314 M C 0.631 176.660 176.300 -0.452 0.000 1.095 314 M CA 1.336 56.445 55.300 -0.318 0.000 1.156 314 M CB 0.394 32.696 32.600 -0.497 0.000 1.365 314 M HN 0.119 nan 8.290 nan 0.000 0.447 315 F N -0.160 119.764 119.950 -0.043 0.000 2.717 315 F HA 0.161 4.690 4.527 0.003 0.000 0.295 315 F C 1.170 176.935 175.800 -0.058 0.000 1.117 315 F CA -0.007 57.965 58.000 -0.047 0.000 1.361 315 F CB 0.274 39.244 39.000 -0.050 0.000 1.112 315 F HN -0.010 nan 8.300 nan 0.000 0.594 316 K N -0.720 119.720 120.400 0.068 0.000 5.503 316 K HA -0.221 4.101 4.320 0.004 0.000 0.447 316 K C 0.499 177.084 176.600 -0.024 0.000 0.396 316 K CA 1.973 58.262 56.287 0.004 0.000 1.904 316 K CB -1.843 30.660 32.500 0.005 0.000 0.786 316 K HN 0.451 nan 8.250 nan 0.000 0.639 317 T N -2.482 112.072 114.554 0.001 0.000 2.901 317 T HA 0.598 4.950 4.350 0.004 0.000 0.293 317 T C 0.705 175.373 174.700 -0.053 0.000 1.084 317 T CA -0.483 61.592 62.100 -0.042 0.000 1.008 317 T CB 1.912 70.769 68.868 -0.019 0.000 1.170 317 T HN 0.125 nan 8.240 nan 0.000 0.509 318 L N 1.108 122.280 121.223 -0.085 0.000 2.083 318 L HA 0.070 4.412 4.340 0.004 0.000 0.209 318 L C 2.067 178.895 176.870 -0.070 0.000 1.083 318 L CA 2.447 57.233 54.840 -0.089 0.000 0.752 318 L CB -1.100 40.910 42.059 -0.082 0.000 0.899 318 L HN 0.969 nan 8.230 nan 0.000 0.433 319 D N -1.499 118.875 120.400 -0.042 0.000 2.149 319 D HA -0.233 4.409 4.640 0.004 0.000 0.198 319 D C 1.962 178.242 176.300 -0.033 0.000 0.990 319 D CA 1.286 55.269 54.000 -0.028 0.000 0.839 319 D CB 0.051 40.846 40.800 -0.007 0.000 0.948 319 D HN 0.405 nan 8.370 nan 0.000 0.460 320 Q N -0.226 119.564 119.800 -0.016 0.000 2.137 320 Q HA 0.032 4.375 4.340 0.004 0.000 0.198 320 Q C 2.579 178.511 176.000 -0.114 0.000 0.960 320 Q CA 0.495 56.306 55.803 0.013 0.000 0.847 320 Q CB -0.102 28.708 28.738 0.120 0.000 0.915 320 Q HN 0.498 nan 8.270 nan 0.000 0.448 321 I N 0.463 120.917 120.570 -0.194 0.000 2.286 321 I HA -0.236 3.936 4.170 0.004 0.000 0.248 321 I C 2.409 178.328 176.117 -0.330 0.000 1.115 321 I CA 1.050 62.082 61.300 -0.447 0.000 1.392 321 I CB -0.268 37.557 38.000 -0.292 0.000 1.065 321 I HN 0.102 nan 8.210 nan 0.000 0.418 322 S N 0.705 116.297 115.700 -0.181 0.000 2.447 322 S HA -0.123 4.349 4.470 0.004 0.000 0.233 322 S C 1.609 176.143 174.600 -0.110 0.000 1.006 322 S CA 1.211 59.337 58.200 -0.123 0.000 0.957 322 S CB -0.114 63.042 63.200 -0.074 0.000 0.773 322 S HN 0.396 nan 8.310 nan 0.000 0.507 323 K N 0.772 121.103 120.400 -0.114 0.000 2.399 323 K HA 0.405 4.727 4.320 0.004 0.000 0.204 323 K C 0.026 176.579 176.600 -0.078 0.000 1.023 323 K CA -0.085 56.160 56.287 -0.071 0.000 1.127 323 K CB 0.876 33.359 32.500 -0.027 0.000 0.856 323 K HN 0.319 nan 8.250 nan 0.000 0.514 324 A N 1.323 124.040 122.820 -0.172 0.000 2.295 324 A HA 0.451 4.773 4.320 0.004 0.000 0.318 324 A C 0.370 177.898 177.584 -0.094 0.000 1.134 324 A CA -0.594 51.355 52.037 -0.146 0.000 0.827 324 A CB 0.737 19.473 19.000 -0.441 0.000 1.136 324 A HN 0.224 nan 8.150 nan 0.000 0.493 325 S N 0.391 116.077 115.700 -0.024 0.000 2.655 325 S HA 0.297 4.770 4.470 0.004 0.000 0.265 325 S C 0.909 175.499 174.600 -0.016 0.000 1.240 325 S CA 0.033 58.224 58.200 -0.016 0.000 0.986 325 S CB 0.678 63.882 63.200 0.007 0.000 0.985 325 S HN 0.810 nan 8.310 nan 0.000 0.562 326 V N 1.248 121.155 119.914 -0.012 0.000 2.913 326 V HA -0.049 4.073 4.120 0.004 0.000 0.260 326 V C 2.122 178.224 176.094 0.014 0.000 1.098 326 V CA 1.821 64.117 62.300 -0.007 0.000 1.121 326 V CB -1.433 30.385 31.823 -0.007 0.000 0.714 326 V HN 0.795 nan 8.190 nan 0.000 0.487 327 E N 0.051 120.265 120.200 0.024 0.000 2.140 327 E HA -0.076 4.277 4.350 0.004 0.000 0.191 327 E C 1.844 178.483 176.600 0.065 0.000 0.973 327 E CA 0.844 57.266 56.400 0.036 0.000 0.829 327 E CB -0.250 29.466 29.700 0.028 0.000 0.781 327 E HN 0.559 nan 8.360 nan 0.000 0.466 328 D N 0.452 120.907 120.400 0.091 0.000 2.178 328 D HA -0.093 4.549 4.640 0.004 0.000 0.202 328 D C 1.870 178.335 176.300 0.275 0.000 0.974 328 D CA 0.651 54.756 54.000 0.176 0.000 0.841 328 D CB -0.130 40.809 40.800 0.231 0.000 0.953 328 D HN 0.180 nan 8.370 nan 0.000 0.478 329 L N 0.519 121.850 121.223 0.179 0.000 2.093 329 L HA -0.085 4.257 4.340 0.004 0.000 0.208 329 L C 2.220 179.174 176.870 0.140 0.000 1.085 329 L CA 0.992 55.931 54.840 0.165 0.000 0.755 329 L CB -0.249 41.816 42.059 0.010 0.000 0.904 329 L HN -0.081 nan 8.230 nan 0.000 0.435 330 K N 0.267 120.720 120.400 0.089 0.000 2.442 330 K HA -0.135 4.187 4.320 0.004 0.000 0.198 330 K C 1.819 178.458 176.600 0.064 0.000 1.042 330 K CA 0.724 57.049 56.287 0.063 0.000 0.958 330 K CB -0.023 32.502 32.500 0.041 0.000 0.766 330 K HN 0.285 nan 8.250 nan 0.000 0.474 331 K N 0.825 121.273 120.400 0.080 0.000 2.442 331 K HA -0.023 4.299 4.320 0.004 0.000 0.198 331 K C 0.354 176.975 176.600 0.035 0.000 1.042 331 K CA 0.369 56.684 56.287 0.046 0.000 0.958 331 K CB 0.176 32.695 32.500 0.031 0.000 0.766 331 K HN -0.085 nan 8.250 nan 0.000 0.474 332 V N 2.375 122.332 119.914 0.071 0.000 2.546 332 V HA 0.013 4.135 4.120 0.004 0.000 0.284 332 V C 0.399 176.524 176.094 0.051 0.000 1.050 332 V CA -0.648 61.691 62.300 0.064 0.000 0.981 332 V CB 1.310 33.209 31.823 0.126 0.000 0.990 332 V HN 0.204 nan 8.190 nan 0.000 0.474 333 E N 3.026 123.249 120.200 0.038 0.000 2.417 333 E HA 0.257 4.609 4.350 0.004 0.000 0.261 333 E C 1.182 177.807 176.600 0.042 0.000 1.000 333 E CA 0.973 57.394 56.400 0.034 0.000 0.919 333 E CB 0.295 30.013 29.700 0.030 0.000 0.955 333 E HN 1.014 nan 8.360 nan 0.000 0.455 334 G N 4.155 112.976 108.800 0.034 0.000 2.254 334 G HA2 -0.250 3.712 3.960 0.004 0.000 0.225 334 G HA3 -0.250 3.712 3.960 0.004 0.000 0.225 334 G C 0.041 174.961 174.900 0.034 0.000 1.003 334 G CA 0.044 45.164 45.100 0.033 0.000 0.622 334 G HN 0.514 nan 8.290 nan 0.000 0.507 335 I N 2.950 123.545 120.570 0.042 0.000 2.306 335 I HA 0.605 4.777 4.170 0.004 0.000 0.288 335 I C 1.307 177.444 176.117 0.034 0.000 1.036 335 I CA 0.312 61.637 61.300 0.042 0.000 1.221 335 I CB 0.962 38.997 38.000 0.059 0.000 1.385 335 I HN 0.254 nan 8.210 nan 0.000 0.472 336 G N 4.069 112.884 108.800 0.025 0.000 2.783 336 G HA2 0.129 4.091 3.960 0.004 0.000 0.182 336 G HA3 0.129 4.091 3.960 0.004 0.000 0.182 336 G C 0.773 175.684 174.900 0.019 0.000 1.516 336 G CA -0.013 45.099 45.100 0.020 0.000 1.079 336 G HN 0.460 nan 8.290 nan 0.000 0.573 337 E N -0.512 119.697 120.200 0.014 0.000 2.086 337 E HA -0.040 4.312 4.350 0.004 0.000 0.190 337 E C 2.311 178.915 176.600 0.008 0.000 0.975 337 E CA 0.554 56.960 56.400 0.011 0.000 0.813 337 E CB -0.128 29.577 29.700 0.008 0.000 0.768 337 E HN 0.474 nan 8.360 nan 0.000 0.457 338 K N 0.702 121.106 120.400 0.008 0.000 1.991 338 K HA -0.167 4.155 4.320 0.004 0.000 0.212 338 K C 2.097 178.700 176.600 0.005 0.000 1.049 338 K CA 1.216 57.506 56.287 0.006 0.000 0.932 338 K CB -0.006 32.497 32.500 0.006 0.000 0.717 338 K HN -0.091 nan 8.250 nan 0.000 0.441 339 R N 0.340 120.845 120.500 0.009 0.000 2.113 339 R HA -0.186 4.156 4.340 0.004 0.000 0.244 339 R C 2.378 178.680 176.300 0.003 0.000 1.142 339 R CA 1.541 57.646 56.100 0.009 0.000 0.953 339 R CB -1.123 29.188 30.300 0.017 0.000 0.860 339 R HN 0.417 nan 8.270 nan 0.000 0.438 340 A N 1.458 124.282 122.820 0.005 0.000 1.873 340 A HA -0.239 4.083 4.320 0.004 0.000 0.218 340 A C 2.343 179.919 177.584 -0.014 0.000 1.193 340 A CA 1.902 53.937 52.037 -0.003 0.000 0.629 340 A CB -0.433 18.571 19.000 0.006 0.000 0.826 340 A HN 0.192 nan 8.150 nan 0.000 0.447 341 R N -0.108 120.387 120.500 -0.008 0.000 2.094 341 R HA -0.079 4.263 4.340 0.004 0.000 0.239 341 R C 2.436 178.728 176.300 -0.014 0.000 1.137 341 R CA 1.692 57.785 56.100 -0.011 0.000 0.943 341 R CB -1.019 29.277 30.300 -0.006 0.000 0.850 341 R HN 0.548 nan 8.270 nan 0.000 0.433 342 A N 1.063 123.878 122.820 -0.009 0.000 1.862 342 A HA -0.266 4.056 4.320 0.004 0.000 0.217 342 A C 2.175 179.749 177.584 -0.017 0.000 1.251 342 A CA 2.162 54.194 52.037 -0.008 0.000 0.673 342 A CB -1.138 17.861 19.000 -0.002 0.000 0.843 342 A HN 0.284 nan 8.150 nan 0.000 0.458 343 I N -0.777 119.778 120.570 -0.024 0.000 2.147 343 I HA -0.338 3.834 4.170 0.004 0.000 0.245 343 I C 2.866 178.950 176.117 -0.055 0.000 1.059 343 I CA 1.943 63.217 61.300 -0.043 0.000 1.320 343 I CB -0.493 37.469 38.000 -0.063 0.000 1.021 343 I HN 0.458 nan 8.210 nan 0.000 0.415 344 S N -0.037 115.630 115.700 -0.055 0.000 2.343 344 S HA -0.212 4.260 4.470 0.004 0.000 0.219 344 S C 1.917 176.494 174.600 -0.038 0.000 1.033 344 S CA 1.729 59.895 58.200 -0.057 0.000 1.014 344 S CB -0.176 62.994 63.200 -0.051 0.000 0.915 344 S HN 0.437 nan 8.310 nan 0.000 0.435 345 E N 0.667 120.852 120.200 -0.026 0.000 2.072 345 E HA -0.096 4.256 4.350 0.004 0.000 0.191 345 E C 2.395 178.990 176.600 -0.010 0.000 0.985 345 E CA 1.396 57.786 56.400 -0.016 0.000 0.801 345 E CB -0.167 29.526 29.700 -0.011 0.000 0.750 345 E HN 0.681 nan 8.360 nan 0.000 0.452 346 S N 0.663 116.357 115.700 -0.011 0.000 2.399 346 S HA -0.121 4.351 4.470 0.004 0.000 0.231 346 S C 2.013 176.609 174.600 -0.008 0.000 1.022 346 S CA 0.720 58.917 58.200 -0.005 0.000 0.983 346 S CB -0.289 62.908 63.200 -0.005 0.000 0.803 346 S HN 0.165 nan 8.310 nan 0.000 0.480 347 I N 2.414 122.972 120.570 -0.019 0.000 2.333 347 I HA -0.115 4.057 4.170 0.004 0.000 0.246 347 I C 2.902 179.013 176.117 -0.011 0.000 1.106 347 I CA 1.234 62.520 61.300 -0.023 0.000 1.411 347 I CB -0.416 37.557 38.000 -0.046 0.000 1.082 347 I HN 0.489 nan 8.210 nan 0.000 0.420 348 S N -0.603 115.090 115.700 -0.012 0.000 2.423 348 S HA -0.173 4.300 4.470 0.004 0.000 0.231 348 S C 2.104 176.724 174.600 0.033 0.000 1.014 348 S CA 1.416 59.616 58.200 0.000 0.000 0.965 348 S CB -0.418 62.773 63.200 -0.015 0.000 0.785 348 S HN 0.392 nan 8.310 nan 0.000 0.495 349 S N 1.271 116.989 115.700 0.031 0.000 2.371 349 S HA 0.144 4.617 4.470 0.004 0.000 0.224 349 S C 1.800 176.432 174.600 0.054 0.000 1.029 349 S CA 0.794 59.029 58.200 0.059 0.000 0.978 349 S CB -0.580 62.642 63.200 0.036 0.000 0.833 349 S HN 0.595 nan 8.310 nan 0.000 0.466 350 L N 0.639 121.877 121.223 0.025 0.000 2.201 350 L HA 0.026 4.368 4.340 0.004 0.000 0.212 350 L C 2.619 179.496 176.870 0.012 0.000 1.105 350 L CA 1.066 55.912 54.840 0.009 0.000 0.775 350 L CB -0.289 41.770 42.059 0.000 0.000 0.913 350 L HN 0.281 nan 8.230 nan 0.000 0.440 351 K N -1.019 119.399 120.400 0.029 0.000 2.217 351 K HA -0.181 4.141 4.320 0.004 0.000 0.202 351 K C 1.839 178.481 176.600 0.069 0.000 1.051 351 K CA 0.801 57.108 56.287 0.034 0.000 0.952 351 K CB -0.010 32.507 32.500 0.028 0.000 0.736 351 K HN 0.223 nan 8.250 nan 0.000 0.453 352 H N 0.407 119.468 119.070 -0.016 0.000 2.548 352 H HA 0.132 4.690 4.556 0.003 0.000 0.265 352 H C 1.340 176.660 175.328 -0.013 0.000 0.969 352 H CA 0.792 56.832 56.048 -0.014 0.000 1.155 352 H CB 0.342 30.096 29.762 -0.013 0.000 1.394 352 H HN 0.031 nan 8.280 nan 0.000 0.570 353 R N -0.774 119.648 120.500 -0.130 0.000 2.207 353 R HA 0.138 4.480 4.340 0.004 0.000 0.184 353 R C 1.885 178.123 176.300 -0.103 0.000 1.280 353 R CA 0.029 56.027 56.100 -0.169 0.000 1.166 353 R CB 0.174 30.413 30.300 -0.103 0.000 1.116 353 R HN 0.004 nan 8.270 nan 0.000 0.494 354 K N 1.046 121.410 120.400 -0.060 0.000 2.103 354 K HA -0.054 4.269 4.320 0.004 0.000 0.207 354 K C 1.395 177.969 176.600 -0.043 0.000 1.048 354 K CA 1.611 57.870 56.287 -0.046 0.000 0.930 354 K CB -0.443 32.037 32.500 -0.033 0.000 0.716 354 K HN 0.393 nan 8.250 nan 0.000 0.444 355 T N 0.000 114.533 114.554 -0.035 0.000 3.816 355 T HA 0.000 4.352 4.350 0.004 0.000 0.228 355 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 355 T CB 0.000 68.861 68.868 -0.013 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658