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 3iv6_1_C DATA FIRST_RESID 3 DATA SEQUENCE ITNSKAEAWE LIGNQFWTIG RVAARPSDRE NDIFLENIVP GSTVAVIGAS DATA SEQUENCE TRFLIEKALE RGASVTVFDF SQRXCDDLAE ALADRCVTID LLDITAEIPK DATA SEQUENCE ELAGHFDFVL NDRLINRFTT EEARRACLGX LSLVGSGTVR ASVKLGFYDI DATA SEQUENCE DLKLIEYGEQ SGTLAKFFDP SDKTFHFREA GDVLDRALVP HGLIDKPTLL DATA SEQUENCE EWYRRRGKET RFDDEDVRAL LSHDVVNARG YVTLEKAVEL PDAPNTXLYQ DATA SEQUENCE FSRR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.124 176.117 0.011 0.000 1.063 3 I CA 0.000 61.322 61.300 0.037 0.000 1.566 3 I CB 0.000 38.023 38.000 0.038 0.000 1.214 4 T N 1.580 116.146 114.554 0.020 0.000 3.855 4 T HA 0.298 4.648 4.350 -0.000 0.000 0.306 4 T C 0.011 174.724 174.700 0.021 0.000 1.575 4 T CA 0.015 62.122 62.100 0.012 0.000 1.214 4 T CB -0.595 68.281 68.868 0.014 0.000 1.262 4 T HN 0.545 nan 8.240 nan 0.000 0.883 5 N N 1.112 119.813 118.700 0.002 0.000 2.480 5 N HA 0.125 4.864 4.740 -0.000 0.000 0.289 5 N C 0.989 176.469 175.510 -0.050 0.000 1.073 5 N CA -0.394 52.670 53.050 0.023 0.000 0.885 5 N CB 1.917 40.474 38.487 0.117 0.000 1.421 5 N HN 0.245 nan 8.380 nan 0.000 0.503 6 S N 3.189 118.889 115.700 0.000 0.000 2.453 6 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 6 S C 1.369 175.961 174.600 -0.013 0.000 1.005 6 S CA 0.776 58.970 58.200 -0.009 0.000 0.949 6 S CB -0.020 63.194 63.200 0.024 0.000 0.774 6 S HN 0.582 nan 8.310 nan 0.000 0.510 7 K N 1.332 121.756 120.400 0.041 0.000 2.280 7 K HA 0.115 4.434 4.320 -0.000 0.000 0.202 7 K C 2.321 178.935 176.600 0.024 0.000 1.047 7 K CA 0.945 57.315 56.287 0.139 0.000 0.942 7 K CB -0.461 32.281 32.500 0.402 0.000 0.739 7 K HN 0.541 nan 8.250 nan 0.000 0.457 8 A N 1.439 123.954 122.820 -0.509 0.000 1.972 8 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 8 A C 1.807 179.302 177.584 -0.148 0.000 1.169 8 A CA 1.294 52.843 52.037 -0.813 0.000 0.635 8 A CB -0.206 18.189 19.000 -1.007 0.000 0.810 8 A HN 0.169 nan 8.150 nan 0.000 0.446 9 E N 0.051 120.193 120.200 -0.096 0.000 2.160 9 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 9 E C 2.323 178.934 176.600 0.018 0.000 0.991 9 E CA 1.128 57.517 56.400 -0.018 0.000 0.810 9 E CB -0.516 29.172 29.700 -0.018 0.000 0.742 9 E HN 0.602 nan 8.360 nan 0.000 0.466 10 A N 0.400 123.226 122.820 0.009 0.000 1.917 10 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 10 A C 1.866 179.408 177.584 -0.069 0.000 1.182 10 A CA 1.558 53.550 52.037 -0.076 0.000 0.633 10 A CB -1.126 17.699 19.000 -0.293 0.000 0.819 10 A HN 0.334 nan 8.150 nan 0.000 0.448 11 W N 0.086 121.490 121.300 0.174 0.000 2.905 11 W HA 0.113 4.772 4.660 -0.000 0.000 0.251 11 W C 1.886 178.426 176.519 0.035 0.000 1.305 11 W CA 0.416 57.848 57.345 0.144 0.000 1.465 11 W CB 0.141 29.724 29.460 0.205 0.000 1.122 11 W HN 0.300 nan 8.180 nan 0.000 0.659 12 E N 0.731 121.034 120.200 0.170 0.000 2.265 12 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 12 E C 1.922 178.533 176.600 0.019 0.000 0.996 12 E CA 0.942 57.389 56.400 0.079 0.000 0.832 12 E CB -0.492 29.233 29.700 0.043 0.000 0.756 12 E HN 0.431 nan 8.360 nan 0.000 0.491 13 L N 0.131 121.344 121.223 -0.016 0.000 2.291 13 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 13 L C 2.104 178.884 176.870 -0.150 0.000 1.120 13 L CA 0.456 55.246 54.840 -0.084 0.000 0.799 13 L CB -0.125 41.870 42.059 -0.107 0.000 0.925 13 L HN 0.102 nan 8.230 nan 0.000 0.446 14 I N -1.036 119.444 120.570 -0.149 0.000 2.962 14 I HA 0.186 4.356 4.170 -0.000 0.000 0.246 14 I C 1.781 177.816 176.117 -0.138 0.000 1.091 14 I CA 1.207 62.375 61.300 -0.221 0.000 1.469 14 I CB -1.496 36.344 38.000 -0.266 0.000 1.324 14 I HN 0.291 nan 8.210 nan 0.000 0.461 15 G N 2.987 111.764 108.800 -0.038 0.000 2.582 15 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.288 15 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.288 15 G C 0.606 175.300 174.900 -0.343 0.000 1.247 15 G CA 0.886 45.925 45.100 -0.100 0.000 0.972 15 G HN 0.528 nan 8.290 nan 0.000 0.557 16 N N 0.679 119.052 118.700 -0.545 0.000 2.588 16 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 16 N C 1.878 176.802 175.510 -0.977 0.000 1.094 16 N CA 2.162 54.486 53.050 -1.210 0.000 0.921 16 N CB -0.298 37.729 38.487 -0.768 0.000 0.959 16 N HN 0.818 nan 8.380 nan 0.000 0.448 17 Q N -0.926 118.574 119.800 -0.501 0.000 2.226 17 Q HA -0.091 4.248 4.340 -0.000 0.000 0.204 17 Q C 1.194 177.014 176.000 -0.299 0.000 0.975 17 Q CA 0.891 56.484 55.803 -0.351 0.000 0.866 17 Q CB -0.287 28.292 28.738 -0.265 0.000 0.915 17 Q HN 0.475 nan 8.270 nan 0.000 0.440 18 F N 0.443 120.162 119.950 -0.385 0.000 2.134 18 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 18 F C 1.679 177.529 175.800 0.082 0.000 1.097 18 F CA 1.673 59.601 58.000 -0.120 0.000 1.264 18 F CB -0.095 38.943 39.000 0.065 0.000 1.001 18 F HN 0.228 nan 8.300 nan 0.000 0.479 19 W N -1.808 119.614 121.300 0.203 0.000 3.211 19 W HA 0.301 4.961 4.660 -0.000 0.000 0.292 19 W C 1.713 178.334 176.519 0.168 0.000 1.268 19 W CA 0.573 58.033 57.345 0.192 0.000 1.702 19 W CB -1.249 28.323 29.460 0.187 0.000 1.092 19 W HN -0.144 nan 8.180 nan 0.000 0.643 20 T N 1.621 116.128 114.554 -0.077 0.000 2.983 20 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 20 T C 1.404 176.101 174.700 -0.004 0.000 1.037 20 T CA 1.828 63.922 62.100 -0.010 0.000 1.142 20 T CB -0.061 68.692 68.868 -0.191 0.000 0.876 20 T HN 0.324 nan 8.240 nan 0.000 0.455 21 I N -1.551 118.972 120.570 -0.078 0.000 4.442 21 I HA 0.547 4.717 4.170 -0.000 0.000 0.331 21 I C 0.909 176.986 176.117 -0.067 0.000 1.364 21 I CA -0.905 60.358 61.300 -0.062 0.000 1.207 21 I CB 0.155 38.109 38.000 -0.076 0.000 1.298 21 I HN 0.065 nan 8.210 nan 0.000 0.463 22 G N 1.624 110.357 108.800 -0.111 0.000 2.599 22 G HA2 0.264 4.224 3.960 -0.000 0.000 0.264 22 G HA3 0.264 4.224 3.960 -0.000 0.000 0.264 22 G C -0.350 174.516 174.900 -0.057 0.000 1.200 22 G CA -0.613 44.440 45.100 -0.078 0.000 0.896 22 G HN 0.361 nan 8.290 nan 0.000 0.536 23 R N -0.013 120.431 120.500 -0.093 0.000 2.504 23 R HA 0.009 4.349 4.340 -0.000 0.000 0.291 23 R C 1.174 177.380 176.300 -0.155 0.000 0.974 23 R CA -0.260 55.684 56.100 -0.259 0.000 1.077 23 R CB 0.355 30.297 30.300 -0.596 0.000 0.926 23 R HN 0.207 nan 8.270 nan 0.000 0.407 24 V N 4.776 124.643 119.914 -0.079 0.000 2.515 24 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 24 V C 2.065 178.159 176.094 0.001 0.000 1.058 24 V CA 2.112 64.396 62.300 -0.027 0.000 1.064 24 V CB -0.510 31.300 31.823 -0.021 0.000 0.675 24 V HN 0.939 nan 8.190 nan 0.000 0.461 25 A N -0.171 122.642 122.820 -0.011 0.000 2.216 25 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 25 A C 2.187 179.817 177.584 0.076 0.000 1.160 25 A CA 1.316 53.369 52.037 0.027 0.000 0.725 25 A CB -0.375 18.633 19.000 0.013 0.000 0.784 25 A HN 0.537 nan 8.150 nan 0.000 0.472 26 A N -0.017 122.843 122.820 0.068 0.000 2.178 26 A HA 0.205 4.525 4.320 -0.000 0.000 0.211 26 A C 1.259 179.045 177.584 0.336 0.000 1.157 26 A CA 0.435 52.594 52.037 0.203 0.000 0.780 26 A CB -0.127 18.965 19.000 0.153 0.000 0.828 26 A HN 0.692 nan 8.150 nan 0.000 0.476 27 R N -0.643 120.010 120.500 0.254 0.000 2.873 27 R HA 0.618 4.958 4.340 -0.000 0.000 0.264 27 R C -3.313 173.116 176.300 0.216 0.000 1.026 27 R CA -2.080 54.205 56.100 0.308 0.000 1.002 27 R CB 0.302 30.823 30.300 0.368 0.000 1.174 27 R HN -0.149 nan 8.270 nan 0.000 0.488 28 P HA 0.004 nan 4.420 nan 0.000 0.271 28 P C -0.267 177.114 177.300 0.135 0.000 1.216 28 P CA -0.170 63.044 63.100 0.190 0.000 0.771 28 P CB 1.063 32.898 31.700 0.225 0.000 0.864 29 S N 1.615 117.374 115.700 0.098 0.000 2.626 29 S HA 0.073 4.542 4.470 -0.000 0.000 0.257 29 S C 0.921 175.546 174.600 0.042 0.000 1.288 29 S CA -0.192 58.036 58.200 0.047 0.000 0.980 29 S CB 0.204 63.421 63.200 0.029 0.000 0.975 29 S HN 0.374 nan 8.310 nan 0.000 0.577 30 D N 0.716 121.118 120.400 0.002 0.000 2.123 30 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 30 D C 2.146 178.459 176.300 0.023 0.000 0.992 30 D CA 1.110 55.111 54.000 0.002 0.000 0.833 30 D CB -0.234 40.550 40.800 -0.026 0.000 0.954 30 D HN 0.441 nan 8.370 nan 0.000 0.455 31 R N 0.790 121.301 120.500 0.018 0.000 2.081 31 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 31 R C 2.143 178.466 176.300 0.038 0.000 1.131 31 R CA 0.877 56.988 56.100 0.018 0.000 0.960 31 R CB -0.379 29.925 30.300 0.007 0.000 0.856 31 R HN 0.408 nan 8.270 nan 0.000 0.436 32 E N 0.171 120.412 120.200 0.068 0.000 2.208 32 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 32 E C 1.693 178.430 176.600 0.229 0.000 0.988 32 E CA 0.468 56.938 56.400 0.117 0.000 0.828 32 E CB -0.006 29.783 29.700 0.149 0.000 0.763 32 E HN 0.277 nan 8.360 nan 0.000 0.478 33 N N 1.311 120.116 118.700 0.176 0.000 2.120 33 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 33 N C 1.201 176.789 175.510 0.129 0.000 1.024 33 N CA 1.190 54.338 53.050 0.163 0.000 0.852 33 N CB -0.215 38.323 38.487 0.084 0.000 1.003 33 N HN 0.199 nan 8.380 nan 0.000 0.424 34 D N 0.901 121.344 120.400 0.073 0.000 2.097 34 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 34 D C 2.159 178.475 176.300 0.027 0.000 0.984 34 D CA 0.442 54.462 54.000 0.034 0.000 0.826 34 D CB -0.319 40.489 40.800 0.013 0.000 0.973 34 D HN 0.278 nan 8.370 nan 0.000 0.460 35 I N 0.219 120.801 120.570 0.020 0.000 2.208 35 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 35 I C 2.179 178.265 176.117 -0.051 0.000 1.097 35 I CA 0.883 62.159 61.300 -0.040 0.000 1.363 35 I CB -0.254 37.690 38.000 -0.094 0.000 1.051 35 I HN -0.126 nan 8.210 nan 0.000 0.413 36 F N 0.509 120.436 119.950 -0.037 0.000 2.216 36 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 36 F C 1.969 177.706 175.800 -0.104 0.000 1.085 36 F CA 1.322 59.293 58.000 -0.049 0.000 1.326 36 F CB -0.176 38.802 39.000 -0.036 0.000 1.027 36 F HN -0.027 nan 8.300 nan 0.000 0.497 37 L N -0.768 120.502 121.223 0.079 0.000 2.628 37 L HA 0.105 4.445 4.340 -0.000 0.000 0.229 37 L C 0.325 177.131 176.870 -0.106 0.000 1.137 37 L CA -0.062 54.742 54.840 -0.061 0.000 0.909 37 L CB -0.410 41.621 42.059 -0.046 0.000 1.137 37 L HN -0.094 nan 8.230 nan 0.000 0.470 38 E N 1.797 121.955 120.200 -0.070 0.000 2.493 38 E HA -0.068 4.282 4.350 -0.000 0.000 0.255 38 E C 0.035 176.594 176.600 -0.069 0.000 0.999 38 E CA 0.074 56.440 56.400 -0.057 0.000 0.934 38 E CB 0.204 29.882 29.700 -0.037 0.000 0.940 38 E HN 0.234 nan 8.360 nan 0.000 0.473 39 N N 1.600 120.271 118.700 -0.049 0.000 2.967 39 N HA -0.189 4.551 4.740 -0.000 0.000 0.241 39 N C -0.892 174.595 175.510 -0.038 0.000 0.983 39 N CA 0.765 53.810 53.050 -0.009 0.000 0.918 39 N CB -1.378 37.139 38.487 0.050 0.000 1.109 39 N HN 0.431 nan 8.380 nan 0.000 0.567 40 I N 1.296 121.767 120.570 -0.165 0.000 2.321 40 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 40 I C 0.785 176.843 176.117 -0.098 0.000 0.998 40 I CA -0.984 60.165 61.300 -0.251 0.000 1.227 40 I CB 1.322 38.994 38.000 -0.547 0.000 1.368 40 I HN -0.059 nan 8.210 nan 0.000 0.466 41 V N 4.589 124.492 119.914 -0.018 0.000 2.975 41 V HA 0.662 4.782 4.120 -0.000 0.000 0.318 41 V C -2.618 173.479 176.094 0.006 0.000 1.077 41 V CA -2.783 59.517 62.300 0.001 0.000 1.000 41 V CB 1.074 32.913 31.823 0.026 0.000 1.066 41 V HN 0.433 nan 8.190 nan 0.000 0.452 42 P HA 0.289 nan 4.420 nan 0.000 0.264 42 P C 0.935 178.244 177.300 0.016 0.000 1.183 42 P CA 1.918 65.020 63.100 0.004 0.000 0.763 42 P CB 0.582 32.282 31.700 0.001 0.000 0.807 43 G N 1.634 110.446 108.800 0.019 0.000 2.217 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 43 G C 0.356 175.282 174.900 0.044 0.000 0.990 43 G CA -0.013 45.101 45.100 0.024 0.000 0.627 43 G HN 0.579 nan 8.290 nan 0.000 0.522 44 S N 1.475 117.219 115.700 0.072 0.000 2.572 44 S HA 0.490 4.960 4.470 -0.000 0.000 0.279 44 S C 0.722 175.406 174.600 0.139 0.000 1.341 44 S CA 0.600 58.883 58.200 0.138 0.000 1.043 44 S CB 1.158 64.487 63.200 0.215 0.000 0.887 44 S HN 1.120 nan 8.310 nan 0.000 0.516 45 T N -0.121 114.537 114.554 0.174 0.000 2.806 45 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 45 T C -0.379 174.537 174.700 0.360 0.000 0.966 45 T CA -0.742 61.488 62.100 0.218 0.000 1.060 45 T CB 0.576 69.525 68.868 0.135 0.000 0.927 45 T HN 0.267 nan 8.240 nan 0.000 0.485 46 V N 2.043 122.138 119.914 0.302 0.000 2.588 46 V HA 0.758 4.878 4.120 -0.000 0.000 0.304 46 V C 0.054 176.144 176.094 -0.006 0.000 1.042 46 V CA -1.130 61.288 62.300 0.196 0.000 0.877 46 V CB 1.702 33.561 31.823 0.060 0.000 0.996 46 V HN 1.262 nan 8.190 nan 0.000 0.425 47 A N 4.413 127.067 122.820 -0.277 0.000 2.304 47 A HA 0.840 5.160 4.320 -0.000 0.000 0.323 47 A C -0.726 176.693 177.584 -0.274 0.000 1.195 47 A CA -0.508 51.191 52.037 -0.563 0.000 0.826 47 A CB 1.295 19.645 19.000 -1.084 0.000 1.184 47 A HN 0.696 nan 8.150 nan 0.000 0.496 48 V N 4.420 124.178 119.914 -0.259 0.000 2.370 48 V HA 0.281 4.401 4.120 -0.000 0.000 0.283 48 V C -0.353 175.654 176.094 -0.145 0.000 1.023 48 V CA -0.581 61.602 62.300 -0.196 0.000 0.857 48 V CB 1.250 32.941 31.823 -0.220 0.000 0.985 48 V HN 0.678 nan 8.190 nan 0.000 0.443 49 I N 4.162 124.673 120.570 -0.099 0.000 2.322 49 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 49 I C 0.863 176.886 176.117 -0.156 0.000 1.060 49 I CA 0.008 61.267 61.300 -0.068 0.000 1.309 49 I CB 0.077 38.053 38.000 -0.041 0.000 1.415 49 I HN 0.901 nan 8.210 nan 0.000 0.492 50 G N 4.462 113.154 108.800 -0.180 0.000 2.881 50 G HA2 0.148 4.108 3.960 -0.000 0.000 0.597 50 G HA3 0.148 4.108 3.960 -0.000 0.000 0.597 50 G C 0.348 175.119 174.900 -0.214 0.000 1.188 50 G CA -0.320 44.627 45.100 -0.254 0.000 1.218 50 G HN 0.863 nan 8.290 nan 0.000 0.544 51 A N 1.369 124.086 122.820 -0.171 0.000 2.239 51 A HA 0.351 4.671 4.320 -0.000 0.000 0.209 51 A C 2.479 180.023 177.584 -0.067 0.000 1.171 51 A CA 2.084 54.047 52.037 -0.122 0.000 0.768 51 A CB -0.258 18.713 19.000 -0.049 0.000 0.790 51 A HN 2.046 nan 8.150 nan 0.000 0.478 52 S N -0.699 114.950 115.700 -0.085 0.000 2.436 52 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 52 S C 1.043 175.693 174.600 0.084 0.000 1.014 52 S CA 1.186 59.439 58.200 0.088 0.000 0.950 52 S CB -0.928 62.084 63.200 -0.314 0.000 0.784 52 S HN 0.393 nan 8.310 nan 0.000 0.504 53 T N 3.308 117.800 114.554 -0.103 0.000 4.029 53 T HA 0.230 4.580 4.350 -0.000 0.000 0.226 53 T C 1.237 175.766 174.700 -0.286 0.000 0.838 53 T CA -0.375 61.660 62.100 -0.109 0.000 0.907 53 T CB -0.189 68.585 68.868 -0.158 0.000 1.296 53 T HN 0.304 nan 8.240 nan 0.000 0.711 54 R N 0.868 121.029 120.500 -0.565 0.000 2.119 54 R HA -0.153 4.186 4.340 -0.000 0.000 0.246 54 R C 1.009 176.842 176.300 -0.778 0.000 1.146 54 R CA 1.772 57.268 56.100 -1.006 0.000 0.962 54 R CB -0.401 28.628 30.300 -2.119 0.000 0.863 54 R HN 0.490 nan 8.270 nan 0.000 0.442 55 F N 0.172 119.958 119.950 -0.272 0.000 2.335 55 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 55 F C 2.146 177.862 175.800 -0.140 0.000 1.091 55 F CA 0.331 58.227 58.000 -0.173 0.000 1.399 55 F CB -0.709 38.235 39.000 -0.094 0.000 1.067 55 F HN 0.020 nan 8.300 nan 0.000 0.520 56 L N 0.650 121.873 121.223 0.001 0.000 2.042 56 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 56 L C 2.059 178.849 176.870 -0.133 0.000 1.076 56 L CA 1.802 56.593 54.840 -0.082 0.000 0.749 56 L CB -0.832 41.117 42.059 -0.183 0.000 0.893 56 L HN 0.133 nan 8.230 nan 0.000 0.432 57 I N -0.608 119.846 120.570 -0.194 0.000 2.226 57 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 57 I C 2.489 178.514 176.117 -0.154 0.000 1.100 57 I CA 1.398 62.579 61.300 -0.199 0.000 1.374 57 I CB -0.375 37.471 38.000 -0.257 0.000 1.057 57 I HN 0.372 nan 8.210 nan 0.000 0.413 58 E N 0.536 120.647 120.200 -0.149 0.000 2.047 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 58 E C 2.189 178.760 176.600 -0.048 0.000 0.987 58 E CA 0.828 57.171 56.400 -0.094 0.000 0.799 58 E CB 0.013 29.675 29.700 -0.064 0.000 0.752 58 E HN 0.228 nan 8.360 nan 0.000 0.449 59 K N 0.591 120.975 120.400 -0.026 0.000 2.063 59 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 59 K C 2.003 178.580 176.600 -0.039 0.000 1.048 59 K CA 1.166 57.442 56.287 -0.017 0.000 0.928 59 K CB -0.336 32.165 32.500 0.002 0.000 0.713 59 K HN 0.071 nan 8.250 nan 0.000 0.442 60 A N 0.961 123.744 122.820 -0.062 0.000 1.972 60 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 60 A C 2.303 179.852 177.584 -0.058 0.000 1.169 60 A CA 1.118 53.113 52.037 -0.070 0.000 0.635 60 A CB -0.419 18.526 19.000 -0.092 0.000 0.810 60 A HN 0.236 nan 8.150 nan 0.000 0.446 61 L N -1.013 120.174 121.223 -0.060 0.000 2.044 61 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 61 L C 2.606 179.455 176.870 -0.035 0.000 1.075 61 L CA 1.609 56.420 54.840 -0.049 0.000 0.747 61 L CB -0.514 41.510 42.059 -0.058 0.000 0.903 61 L HN 0.536 nan 8.230 nan 0.000 0.435 62 E N 0.681 120.862 120.200 -0.031 0.000 2.267 62 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 62 E C 2.176 178.763 176.600 -0.021 0.000 0.998 62 E CA 0.911 57.298 56.400 -0.021 0.000 0.830 62 E CB 0.159 29.851 29.700 -0.015 0.000 0.751 62 E HN 0.193 nan 8.360 nan 0.000 0.491 63 R N -0.459 120.025 120.500 -0.027 0.000 2.236 63 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 63 R C 1.272 177.559 176.300 -0.022 0.000 1.036 63 R CA 1.392 57.476 56.100 -0.027 0.000 1.001 63 R CB -0.070 30.205 30.300 -0.041 0.000 0.896 63 R HN 0.240 nan 8.270 nan 0.000 0.464 64 G N -1.722 107.066 108.800 -0.020 0.000 2.144 64 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 64 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 64 G C 0.125 175.022 174.900 -0.006 0.000 0.988 64 G CA 0.018 45.111 45.100 -0.012 0.000 0.659 64 G HN 0.616 nan 8.290 nan 0.000 0.522 65 A N 0.099 122.912 122.820 -0.012 0.000 2.386 65 A HA 0.707 5.026 4.320 -0.000 0.000 0.248 65 A C 0.849 178.440 177.584 0.012 0.000 1.082 65 A CA 0.796 52.836 52.037 0.005 0.000 0.789 65 A CB 0.529 19.526 19.000 -0.006 0.000 1.025 65 A HN 1.030 nan 8.150 nan 0.000 0.490 66 S N 0.507 116.229 115.700 0.037 0.000 2.416 66 S HA 0.404 4.874 4.470 -0.000 0.000 0.287 66 S C -0.243 174.399 174.600 0.070 0.000 1.139 66 S CA -0.380 57.846 58.200 0.043 0.000 1.058 66 S CB 0.262 63.492 63.200 0.050 0.000 0.967 66 S HN 0.499 nan 8.310 nan 0.000 0.495 67 V N 4.323 124.251 119.914 0.023 0.000 2.435 67 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 67 V C 0.370 176.437 176.094 -0.046 0.000 1.030 67 V CA -0.560 61.731 62.300 -0.014 0.000 0.881 67 V CB 1.855 33.635 31.823 -0.071 0.000 0.983 67 V HN 0.734 nan 8.190 nan 0.000 0.445 68 T N 4.240 118.735 114.554 -0.099 0.000 2.823 68 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 68 T C -0.450 173.938 174.700 -0.521 0.000 0.998 68 T CA -0.330 61.593 62.100 -0.295 0.000 0.994 68 T CB 1.655 70.371 68.868 -0.252 0.000 0.960 68 T HN 0.369 nan 8.240 nan 0.000 0.448 69 V N 4.297 123.902 119.914 -0.514 0.000 2.417 69 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 69 V C -0.947 174.856 176.094 -0.486 0.000 1.024 69 V CA -0.821 61.221 62.300 -0.431 0.000 0.861 69 V CB 0.955 32.623 31.823 -0.258 0.000 0.985 69 V HN 0.728 nan 8.190 nan 0.000 0.436 70 F N 2.768 122.641 119.950 -0.129 0.000 2.458 70 F HA 0.656 5.183 4.527 -0.000 0.000 0.336 70 F C 0.169 175.902 175.800 -0.112 0.000 1.114 70 F CA -0.750 57.189 58.000 -0.101 0.000 0.987 70 F CB 1.593 40.525 39.000 -0.114 0.000 1.130 70 F HN 0.462 nan 8.300 nan 0.000 0.458 71 D N 3.268 123.756 120.400 0.147 0.000 2.837 71 D HA 0.188 4.827 4.640 -0.000 0.000 0.220 71 D C 0.156 176.575 176.300 0.199 0.000 1.236 71 D CA -0.376 53.660 54.000 0.059 0.000 0.838 71 D CB 1.660 42.475 40.800 0.026 0.000 1.647 71 D HN 0.480 nan 8.370 nan 0.000 0.486 72 F N 1.010 120.963 119.950 0.005 0.000 2.710 72 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 72 F C 0.860 176.689 175.800 0.048 0.000 1.137 72 F CA -0.427 57.594 58.000 0.034 0.000 1.444 72 F CB 0.336 39.364 39.000 0.047 0.000 1.111 72 F HN 0.090 nan 8.300 nan 0.000 0.580 73 S N 1.593 117.580 115.700 0.478 0.000 2.430 73 S HA 0.102 4.572 4.470 -0.000 0.000 0.289 73 S C 0.935 175.620 174.600 0.141 0.000 1.143 73 S CA -0.553 57.767 58.200 0.200 0.000 1.067 73 S CB 1.393 64.752 63.200 0.266 0.000 0.964 73 S HN 0.400 nan 8.310 nan 0.000 0.485 74 Q N 4.278 124.132 119.800 0.089 0.000 2.112 74 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 74 Q C 1.183 177.226 176.000 0.072 0.000 0.987 74 Q CA 1.657 57.504 55.803 0.072 0.000 0.858 74 Q CB -0.176 28.591 28.738 0.048 0.000 0.905 74 Q HN 0.816 nan 8.270 nan 0.000 0.420 78 D N 1.858 122.298 120.400 0.067 0.000 2.117 78 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 78 D C 1.198 177.547 176.300 0.082 0.000 0.982 78 D CA 1.624 55.660 54.000 0.060 0.000 0.828 78 D CB -0.358 40.471 40.800 0.048 0.000 0.967 78 D HN 0.505 nan 8.370 nan 0.000 0.464 79 D N -0.170 120.298 120.400 0.112 0.000 2.178 79 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 79 D C 2.000 178.473 176.300 0.288 0.000 0.980 79 D CA 0.239 54.334 54.000 0.157 0.000 0.842 79 D CB -0.086 40.770 40.800 0.093 0.000 0.948 79 D HN 0.124 nan 8.370 nan 0.000 0.472 80 L N 0.404 121.784 121.223 0.261 0.000 2.095 80 L HA 0.132 4.472 4.340 -0.000 0.000 0.204 80 L C 2.068 178.951 176.870 0.022 0.000 1.080 80 L CA 1.376 56.295 54.840 0.131 0.000 0.759 80 L CB -0.768 41.294 42.059 0.005 0.000 0.914 80 L HN -0.038 nan 8.230 nan 0.000 0.439 81 A N -0.519 122.317 122.820 0.026 0.000 1.927 81 A HA -0.336 3.983 4.320 -0.000 0.000 0.220 81 A C 2.322 179.916 177.584 0.015 0.000 1.185 81 A CA 2.226 54.266 52.037 0.005 0.000 0.639 81 A CB -0.865 18.142 19.000 0.012 0.000 0.820 81 A HN 0.646 nan 8.150 nan 0.000 0.451 82 E N -0.391 119.837 120.200 0.046 0.000 2.051 82 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 82 E C 2.125 178.753 176.600 0.047 0.000 0.991 82 E CA 1.076 57.505 56.400 0.049 0.000 0.799 82 E CB -0.271 29.470 29.700 0.068 0.000 0.748 82 E HN 0.552 nan 8.360 nan 0.000 0.449 83 A N 0.603 123.465 122.820 0.071 0.000 2.067 83 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 83 A C 1.604 179.167 177.584 -0.035 0.000 1.158 83 A CA 0.750 52.814 52.037 0.045 0.000 0.661 83 A CB -0.127 18.916 19.000 0.073 0.000 0.801 83 A HN 0.287 nan 8.150 nan 0.000 0.452 84 L N -1.023 120.167 121.223 -0.054 0.000 3.141 84 L HA 0.314 4.654 4.340 -0.000 0.000 0.263 84 L C 1.700 178.547 176.870 -0.040 0.000 1.312 84 L CA 0.137 54.935 54.840 -0.071 0.000 1.012 84 L CB 0.302 42.294 42.059 -0.112 0.000 1.408 84 L HN 0.303 nan 8.230 nan 0.000 0.559 85 A N 0.431 123.240 122.820 -0.018 0.000 1.970 85 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 85 A C 1.951 179.529 177.584 -0.011 0.000 1.170 85 A CA 1.401 53.432 52.037 -0.009 0.000 0.645 85 A CB -0.127 18.874 19.000 0.003 0.000 0.816 85 A HN 0.601 nan 8.150 nan 0.000 0.447 86 D N -0.136 120.257 120.400 -0.011 0.000 2.312 86 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 86 D C 0.820 177.111 176.300 -0.016 0.000 0.964 86 D CA 0.346 54.340 54.000 -0.010 0.000 0.877 86 D CB -0.186 40.610 40.800 -0.006 0.000 0.924 86 D HN 0.403 nan 8.370 nan 0.000 0.515 87 R N -0.570 119.915 120.500 -0.025 0.000 2.573 87 R HA 0.427 4.767 4.340 -0.000 0.000 0.272 87 R C -0.619 175.663 176.300 -0.030 0.000 1.009 87 R CA -0.740 55.342 56.100 -0.031 0.000 1.059 87 R CB 1.814 32.087 30.300 -0.045 0.000 1.112 87 R HN 0.045 nan 8.270 nan 0.000 0.517 88 C N 3.081 122.365 119.300 -0.027 0.000 2.200 88 C HA 0.612 5.072 4.460 -0.000 0.000 0.328 88 C C -0.332 174.640 174.990 -0.031 0.000 1.148 88 C CA -0.162 58.842 59.018 -0.024 0.000 1.624 88 C CB -0.776 26.956 27.740 -0.015 0.000 2.167 88 C HN 0.539 nan 8.230 nan 0.000 0.484 89 V N 6.108 125.999 119.914 -0.039 0.000 3.120 89 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 89 V C -0.256 175.804 176.094 -0.056 0.000 1.238 89 V CA -0.039 62.229 62.300 -0.055 0.000 1.008 89 V CB 2.932 34.706 31.823 -0.081 0.000 1.064 89 V HN 0.816 nan 8.190 nan 0.000 0.434 90 T N 6.691 121.202 114.554 -0.071 0.000 2.824 90 T HA 0.716 5.065 4.350 -0.000 0.000 0.280 90 T C -0.590 174.023 174.700 -0.146 0.000 0.995 90 T CA -0.132 61.921 62.100 -0.079 0.000 1.009 90 T CB 1.000 69.837 68.868 -0.052 0.000 0.955 90 T HN 0.531 nan 8.240 nan 0.000 0.452 91 I N 3.002 123.502 120.570 -0.116 0.000 2.500 91 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 91 I C -1.023 175.057 176.117 -0.062 0.000 1.063 91 I CA -0.749 60.474 61.300 -0.128 0.000 1.062 91 I CB 1.876 39.831 38.000 -0.076 0.000 1.223 91 I HN 0.454 nan 8.210 nan 0.000 0.435 92 D N 5.227 125.598 120.400 -0.048 0.000 2.575 92 D HA 0.393 5.033 4.640 -0.000 0.000 0.236 92 D C -0.815 175.610 176.300 0.209 0.000 1.075 92 D CA -0.524 53.547 54.000 0.119 0.000 0.860 92 D CB 3.272 44.227 40.800 0.259 0.000 1.475 92 D HN 0.211 nan 8.370 nan 0.000 0.474 93 L N 2.458 123.782 121.223 0.168 0.000 2.369 93 L HA 0.425 4.764 4.340 -0.000 0.000 0.279 93 L C -1.051 175.921 176.870 0.170 0.000 1.108 93 L CA 0.226 55.163 54.840 0.163 0.000 0.852 93 L CB -0.039 42.089 42.059 0.116 0.000 1.169 93 L HN 0.317 nan 8.230 nan 0.000 0.452 94 L N 4.367 125.694 121.223 0.174 0.000 2.545 94 L HA 0.504 4.843 4.340 -0.000 0.000 0.258 94 L C -1.797 175.111 176.870 0.063 0.000 0.942 94 L CA -0.497 54.380 54.840 0.061 0.000 0.855 94 L CB 2.092 44.075 42.059 -0.128 0.000 1.374 94 L HN 0.534 nan 8.230 nan 0.000 0.411 95 D N 3.469 123.892 120.400 0.038 0.000 2.381 95 D HA 0.331 4.971 4.640 -0.000 0.000 0.235 95 D C 0.701 176.977 176.300 -0.041 0.000 1.068 95 D CA -0.454 53.587 54.000 0.068 0.000 0.832 95 D CB 1.304 42.217 40.800 0.189 0.000 1.101 95 D HN 0.460 nan 8.370 nan 0.000 0.515 96 I N 1.733 122.253 120.570 -0.083 0.000 3.334 96 I HA -0.002 4.168 4.170 -0.000 0.000 0.282 96 I C 1.873 177.909 176.117 -0.134 0.000 1.313 96 I CA 0.713 61.948 61.300 -0.107 0.000 1.396 96 I CB -1.111 36.847 38.000 -0.070 0.000 1.054 96 I HN 0.389 nan 8.210 nan 0.000 0.495 97 T N -1.918 112.557 114.554 -0.133 0.000 3.065 97 T HA 0.503 4.853 4.350 -0.000 0.000 0.252 97 T C 0.932 175.577 174.700 -0.093 0.000 1.099 97 T CA 0.174 62.169 62.100 -0.174 0.000 1.063 97 T CB -0.266 68.481 68.868 -0.202 0.000 0.948 97 T HN 0.349 nan 8.240 nan 0.000 0.506 98 A N 1.266 124.053 122.820 -0.055 0.000 2.286 98 A HA 0.602 4.922 4.320 -0.000 0.000 0.286 98 A C 0.152 177.702 177.584 -0.056 0.000 1.097 98 A CA -0.653 51.361 52.037 -0.040 0.000 0.821 98 A CB 0.343 19.334 19.000 -0.015 0.000 1.076 98 A HN 0.391 nan 8.150 nan 0.000 0.490 99 E N 0.455 120.628 120.200 -0.045 0.000 2.481 99 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 99 E C -0.292 176.271 176.600 -0.061 0.000 0.992 99 E CA 0.136 56.508 56.400 -0.047 0.000 0.938 99 E CB 0.146 29.825 29.700 -0.034 0.000 0.933 99 E HN 0.346 nan 8.360 nan 0.000 0.453 100 I N 6.624 127.155 120.570 -0.066 0.000 2.471 100 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 100 I C -1.795 174.285 176.117 -0.061 0.000 1.079 100 I CA -2.262 58.988 61.300 -0.083 0.000 1.398 100 I CB 0.068 38.025 38.000 -0.071 0.000 1.403 100 I HN 0.508 nan 8.210 nan 0.000 0.530 101 P HA 0.039 nan 4.420 nan 0.000 0.264 101 P C 0.763 178.042 177.300 -0.035 0.000 1.183 101 P CA -0.175 62.897 63.100 -0.046 0.000 0.763 101 P CB 0.606 32.277 31.700 -0.049 0.000 0.807 102 K N 2.555 122.940 120.400 -0.024 0.000 2.152 102 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 102 K C 1.412 178.003 176.600 -0.016 0.000 1.048 102 K CA 1.656 57.934 56.287 -0.015 0.000 0.933 102 K CB -0.165 32.328 32.500 -0.012 0.000 0.721 102 K HN 0.529 nan 8.250 nan 0.000 0.447 103 E N 0.760 120.944 120.200 -0.028 0.000 2.209 103 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 103 E C 1.814 178.358 176.600 -0.093 0.000 0.993 103 E CA 0.830 57.201 56.400 -0.048 0.000 0.819 103 E CB -0.155 29.511 29.700 -0.057 0.000 0.745 103 E HN 0.251 nan 8.360 nan 0.000 0.477 104 L N 0.018 121.201 121.223 -0.066 0.000 2.477 104 L HA 0.242 4.582 4.340 -0.000 0.000 0.220 104 L C 0.888 177.802 176.870 0.072 0.000 1.106 104 L CA -0.344 54.473 54.840 -0.039 0.000 0.851 104 L CB -0.160 41.920 42.059 0.035 0.000 0.994 104 L HN 0.003 nan 8.230 nan 0.000 0.462 105 A N 0.768 123.613 122.820 0.043 0.000 2.580 105 A HA 0.282 4.602 4.320 -0.000 0.000 0.244 105 A C 1.492 179.122 177.584 0.076 0.000 1.045 105 A CA 0.807 52.877 52.037 0.055 0.000 0.761 105 A CB -0.569 18.446 19.000 0.024 0.000 0.962 105 A HN 0.629 nan 8.150 nan 0.000 0.512 106 G N 1.599 110.451 108.800 0.087 0.000 2.179 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 106 G C 0.524 175.441 174.900 0.029 0.000 1.010 106 G CA 1.254 46.387 45.100 0.056 0.000 0.736 106 G HN 1.354 nan 8.290 nan 0.000 0.513 107 H N -1.214 117.792 119.070 -0.106 0.000 2.551 107 H HA 0.499 5.054 4.556 -0.000 0.000 0.266 107 H C 0.413 175.358 175.328 -0.638 0.000 0.964 107 H CA 0.630 56.445 56.048 -0.387 0.000 1.180 107 H CB 0.085 29.523 29.762 -0.541 0.000 1.408 107 H HN 0.376 nan 8.280 nan 0.000 0.563 108 F N -0.712 119.292 119.950 0.091 0.000 2.551 108 F HA 0.219 4.746 4.527 -0.000 0.000 0.316 108 F C 0.770 176.563 175.800 -0.012 0.000 1.089 108 F CA -1.101 56.936 58.000 0.062 0.000 0.915 108 F CB 1.831 40.909 39.000 0.131 0.000 1.186 108 F HN -0.083 nan 8.300 nan 0.000 0.456 109 D N 1.409 121.907 120.400 0.164 0.000 2.194 109 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 109 D C -0.167 175.922 176.300 -0.353 0.000 0.964 109 D CA 1.693 55.636 54.000 -0.095 0.000 0.846 109 D CB 0.195 40.982 40.800 -0.021 0.000 0.962 109 D HN 0.175 nan 8.370 nan 0.000 0.490 110 F N -0.611 119.405 119.950 0.110 0.000 2.588 110 F HA 0.399 4.926 4.527 -0.000 0.000 0.310 110 F C -0.311 175.505 175.800 0.025 0.000 1.082 110 F CA -1.059 56.971 58.000 0.050 0.000 0.929 110 F CB 2.235 41.257 39.000 0.036 0.000 1.254 110 F HN -0.464 nan 8.300 nan 0.000 0.455 111 V N 4.081 124.094 119.914 0.164 0.000 2.487 111 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 111 V C -0.568 175.561 176.094 0.059 0.000 1.028 111 V CA -0.697 61.626 62.300 0.039 0.000 0.860 111 V CB 1.888 33.703 31.823 -0.014 0.000 0.991 111 V HN 0.520 nan 8.190 nan 0.000 0.427 112 L N 5.240 126.466 121.223 0.007 0.000 2.334 112 L HA 0.727 5.067 4.340 -0.000 0.000 0.276 112 L C -0.603 176.217 176.870 -0.082 0.000 1.014 112 L CA -0.583 54.255 54.840 -0.002 0.000 0.815 112 L CB 2.089 44.086 42.059 -0.104 0.000 1.268 112 L HN 0.921 nan 8.230 nan 0.000 0.428 113 N N -0.619 118.060 118.700 -0.036 0.000 2.636 113 N HA 0.358 5.098 4.740 -0.000 0.000 0.261 113 N C -1.816 173.692 175.510 -0.004 0.000 1.195 113 N CA -0.952 52.036 53.050 -0.103 0.000 0.902 113 N CB 1.791 40.254 38.487 -0.041 0.000 1.627 113 N HN 0.394 nan 8.380 nan 0.000 0.491 114 D N 0.311 120.663 120.400 -0.079 0.000 2.381 114 D HA 0.394 5.033 4.640 -0.000 0.000 0.235 114 D C -0.368 176.000 176.300 0.113 0.000 1.068 114 D CA -0.330 53.739 54.000 0.116 0.000 0.832 114 D CB 0.673 41.492 40.800 0.032 0.000 1.101 114 D HN 0.653 nan 8.370 nan 0.000 0.515 115 R N 1.946 122.546 120.500 0.167 0.000 3.516 115 R HA -0.225 4.115 4.340 -0.000 0.000 0.271 115 R C 0.729 177.046 176.300 0.030 0.000 1.098 115 R CA 0.363 56.547 56.100 0.140 0.000 0.732 115 R CB -1.469 28.961 30.300 0.218 0.000 1.152 115 R HN 0.505 nan 8.270 nan 0.000 0.455 116 L N -0.493 120.693 121.223 -0.061 0.000 2.202 116 L HA 0.137 4.477 4.340 -0.000 0.000 0.205 116 L C 1.866 178.452 176.870 -0.473 0.000 1.083 116 L CA 1.280 55.963 54.840 -0.262 0.000 0.790 116 L CB -0.002 41.930 42.059 -0.211 0.000 0.942 116 L HN 0.337 nan 8.230 nan 0.000 0.452 117 I N 0.502 120.962 120.570 -0.184 0.000 2.502 117 I HA -0.322 3.848 4.170 -0.000 0.000 0.258 117 I C 1.371 177.452 176.117 -0.061 0.000 1.172 117 I CA 1.425 62.677 61.300 -0.079 0.000 1.430 117 I CB -0.552 37.396 38.000 -0.087 0.000 1.086 117 I HN 0.436 nan 8.210 nan 0.000 0.440 118 N N 0.322 119.024 118.700 0.002 0.000 2.571 118 N HA -0.101 4.638 4.740 -0.000 0.000 0.189 118 N C 1.255 176.864 175.510 0.164 0.000 1.154 118 N CA 0.315 53.512 53.050 0.244 0.000 0.907 118 N CB 0.078 38.782 38.487 0.361 0.000 0.977 118 N HN 0.074 nan 8.380 nan 0.000 0.449 119 R N -0.456 119.957 120.500 -0.145 0.000 2.552 119 R HA 0.292 4.632 4.340 -0.000 0.000 0.314 119 R C -1.213 175.051 176.300 -0.060 0.000 1.041 119 R CA -0.059 55.952 56.100 -0.149 0.000 1.076 119 R CB 0.045 30.148 30.300 -0.328 0.000 1.290 119 R HN -0.035 nan 8.270 nan 0.000 0.563 120 F N -1.417 118.659 119.950 0.210 0.000 2.603 120 F HA 0.387 4.914 4.527 -0.000 0.000 0.317 120 F C 0.860 176.775 175.800 0.191 0.000 1.066 120 F CA -1.719 56.385 58.000 0.174 0.000 0.941 120 F CB 1.215 40.301 39.000 0.143 0.000 1.291 120 F HN -0.148 nan 8.300 nan 0.000 0.472 121 T N -2.761 111.991 114.554 0.330 0.000 2.754 121 T HA 0.216 4.566 4.350 -0.000 0.000 0.286 121 T C 1.065 175.880 174.700 0.192 0.000 0.997 121 T CA -0.121 62.087 62.100 0.179 0.000 0.982 121 T CB 0.715 69.621 68.868 0.064 0.000 1.027 121 T HN 0.565 nan 8.240 nan 0.000 0.529 122 T N 0.915 115.527 114.554 0.097 0.000 2.635 122 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 122 T C 1.859 176.554 174.700 -0.008 0.000 1.040 122 T CA 2.050 64.199 62.100 0.081 0.000 1.156 122 T CB -0.611 68.243 68.868 -0.023 0.000 0.863 122 T HN 0.943 nan 8.240 nan 0.000 0.430 123 E N 1.282 121.451 120.200 -0.052 0.000 2.204 123 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 123 E C 2.034 178.568 176.600 -0.109 0.000 0.990 123 E CA 1.293 57.638 56.400 -0.093 0.000 0.821 123 E CB -0.205 29.452 29.700 -0.073 0.000 0.750 123 E HN 0.557 nan 8.360 nan 0.000 0.477 124 E N 0.106 120.247 120.200 -0.098 0.000 2.107 124 E HA -0.083 4.266 4.350 -0.000 0.000 0.191 124 E C 2.049 178.384 176.600 -0.443 0.000 0.982 124 E CA 0.791 57.050 56.400 -0.236 0.000 0.809 124 E CB -0.092 29.520 29.700 -0.148 0.000 0.756 124 E HN 0.456 nan 8.360 nan 0.000 0.459 125 A N 1.285 123.982 122.820 -0.205 0.000 1.972 125 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 125 A C 1.979 179.468 177.584 -0.159 0.000 1.169 125 A CA 1.015 52.972 52.037 -0.134 0.000 0.635 125 A CB -0.289 18.797 19.000 0.144 0.000 0.810 125 A HN 0.107 nan 8.150 nan 0.000 0.446 126 R N -0.738 119.672 120.500 -0.149 0.000 2.062 126 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 126 R C 2.391 178.618 176.300 -0.123 0.000 1.128 126 R CA 1.153 57.174 56.100 -0.132 0.000 0.960 126 R CB -0.349 29.854 30.300 -0.162 0.000 0.855 126 R HN 0.446 nan 8.270 nan 0.000 0.432 127 R N 0.788 121.193 120.500 -0.158 0.000 2.083 127 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 127 R C 2.424 178.623 176.300 -0.169 0.000 1.137 127 R CA 1.558 57.568 56.100 -0.150 0.000 0.951 127 R CB -0.470 29.733 30.300 -0.162 0.000 0.851 127 R HN 0.225 nan 8.270 nan 0.000 0.434 128 A N 0.663 123.314 122.820 -0.282 0.000 1.865 128 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 128 A C 2.470 180.023 177.584 -0.052 0.000 1.191 128 A CA 1.722 53.615 52.037 -0.239 0.000 0.623 128 A CB -1.012 17.709 19.000 -0.465 0.000 0.826 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 C N -1.382 117.906 119.300 -0.021 0.000 2.425 129 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 129 C C 2.507 177.556 174.990 0.098 0.000 1.280 129 C CA 1.122 60.193 59.018 0.089 0.000 1.744 129 C CB -1.416 26.329 27.740 0.008 0.000 1.989 129 C HN 0.646 nan 8.230 nan 0.000 0.491 130 L N 1.332 122.567 121.223 0.021 0.000 2.079 130 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 130 L C 1.672 178.550 176.870 0.014 0.000 1.081 130 L CA 1.769 56.620 54.840 0.018 0.000 0.752 130 L CB -1.581 40.468 42.059 -0.016 0.000 0.896 130 L HN 0.355 nan 8.230 nan 0.000 0.433 134 S N 0.852 116.575 115.700 0.038 0.000 2.368 134 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 134 S C 1.873 176.510 174.600 0.062 0.000 1.044 134 S CA 2.205 60.424 58.200 0.031 0.000 1.062 134 S CB -0.243 62.962 63.200 0.007 0.000 0.931 134 S HN 0.300 nan 8.310 nan 0.000 0.440 135 L N 1.293 122.567 121.223 0.084 0.000 2.046 135 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 135 L C 2.454 179.468 176.870 0.240 0.000 1.077 135 L CA 1.622 56.584 54.840 0.202 0.000 0.747 135 L CB -0.690 41.487 42.059 0.197 0.000 0.896 135 L HN 0.428 nan 8.230 nan 0.000 0.432 136 V N -3.304 116.692 119.914 0.136 0.000 3.306 136 V HA 0.276 4.395 4.120 -0.000 0.000 0.264 136 V C 1.685 177.803 176.094 0.041 0.000 1.149 136 V CA 0.485 62.844 62.300 0.099 0.000 1.143 136 V CB -1.056 30.769 31.823 0.003 0.000 0.767 136 V HN 0.543 nan 8.190 nan 0.000 0.476 137 G N 2.026 110.851 108.800 0.040 0.000 2.672 137 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.332 137 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.332 137 G C 1.138 176.032 174.900 -0.011 0.000 1.213 137 G CA 1.942 47.049 45.100 0.012 0.000 0.980 137 G HN 1.490 nan 8.290 nan 0.000 0.548 138 S N 1.564 117.246 115.700 -0.031 0.000 2.650 138 S HA 0.491 4.960 4.470 -0.000 0.000 0.219 138 S C 1.349 175.898 174.600 -0.086 0.000 0.960 138 S CA 0.894 59.067 58.200 -0.044 0.000 0.925 138 S CB 0.049 63.224 63.200 -0.043 0.000 0.775 138 S HN 1.573 nan 8.310 nan 0.000 0.525 139 G N 0.959 109.694 108.800 -0.108 0.000 2.508 139 G HA2 0.499 4.458 3.960 -0.000 0.000 0.278 139 G HA3 0.499 4.458 3.960 -0.000 0.000 0.278 139 G C -0.591 174.173 174.900 -0.226 0.000 1.389 139 G CA -0.496 44.475 45.100 -0.215 0.000 1.050 139 G HN 0.332 nan 8.290 nan 0.000 0.522 140 T N -0.629 113.720 114.554 -0.342 0.000 2.855 140 T HA 0.513 4.863 4.350 -0.000 0.000 0.281 140 T C -0.382 174.223 174.700 -0.158 0.000 1.007 140 T CA -0.366 61.603 62.100 -0.218 0.000 1.009 140 T CB 1.929 70.713 68.868 -0.139 0.000 0.983 140 T HN 0.294 nan 8.240 nan 0.000 0.455 141 V N 2.971 122.693 119.914 -0.319 0.000 2.483 141 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 141 V C 0.030 175.958 176.094 -0.278 0.000 1.035 141 V CA -0.887 61.170 62.300 -0.405 0.000 0.896 141 V CB 1.476 32.702 31.823 -0.995 0.000 0.986 141 V HN 0.686 nan 8.190 nan 0.000 0.447 142 R N 2.954 123.452 120.500 -0.003 0.000 2.371 142 R HA 0.733 5.073 4.340 -0.000 0.000 0.312 142 R C -0.589 175.895 176.300 0.307 0.000 0.980 142 R CA 0.001 56.193 56.100 0.154 0.000 0.867 142 R CB 1.692 32.137 30.300 0.242 0.000 1.163 142 R HN 0.898 nan 8.270 nan 0.000 0.492 143 A N 1.922 124.941 122.820 0.331 0.000 2.335 143 A HA 0.537 4.857 4.320 -0.000 0.000 0.304 143 A C -0.516 177.302 177.584 0.390 0.000 1.118 143 A CA -0.730 51.534 52.037 0.378 0.000 0.757 143 A CB 1.185 20.408 19.000 0.373 0.000 1.188 143 A HN 0.652 nan 8.150 nan 0.000 0.460 144 S N 1.108 117.041 115.700 0.388 0.000 2.578 144 S HA 0.771 5.241 4.470 -0.000 0.000 0.283 144 S C -0.407 174.346 174.600 0.255 0.000 1.195 144 S CA -0.578 57.805 58.200 0.305 0.000 1.050 144 S CB 1.457 64.828 63.200 0.285 0.000 1.012 144 S HN 0.897 nan 8.310 nan 0.000 0.511 145 V N 2.327 122.392 119.914 0.253 0.000 2.577 145 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 145 V C -0.191 175.999 176.094 0.160 0.000 1.042 145 V CA -1.001 61.396 62.300 0.162 0.000 0.872 145 V CB 1.719 33.575 31.823 0.055 0.000 0.998 145 V HN 1.037 nan 8.190 nan 0.000 0.423 146 K N 5.479 125.960 120.400 0.135 0.000 2.379 146 K HA 0.420 4.740 4.320 -0.000 0.000 0.284 146 K C -0.940 175.700 176.600 0.067 0.000 1.044 146 K CA 0.302 56.617 56.287 0.046 0.000 0.974 146 K CB 0.264 32.716 32.500 -0.080 0.000 0.962 146 K HN 0.620 nan 8.250 nan 0.000 0.474 147 L N 4.095 125.346 121.223 0.046 0.000 2.334 147 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 147 L C 0.868 177.742 176.870 0.007 0.000 1.036 147 L CA -0.111 54.776 54.840 0.079 0.000 0.807 147 L CB 1.264 43.377 42.059 0.089 0.000 1.231 147 L HN 1.057 nan 8.230 nan 0.000 0.438 148 G N 1.260 110.051 108.800 -0.015 0.000 2.642 148 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 148 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 148 G C -0.812 174.020 174.900 -0.113 0.000 1.338 148 G CA -0.694 44.335 45.100 -0.118 0.000 0.883 148 G HN 0.295 nan 8.290 nan 0.000 0.570 149 F N 0.385 120.405 119.950 0.117 0.000 2.384 149 F HA 0.628 5.155 4.527 -0.000 0.000 0.338 149 F C 1.021 176.893 175.800 0.119 0.000 1.103 149 F CA -0.328 57.774 58.000 0.170 0.000 1.157 149 F CB 0.570 39.655 39.000 0.143 0.000 1.167 149 F HN 0.450 nan 8.300 nan 0.000 0.529 150 Y N 1.801 122.283 120.300 0.304 0.000 2.296 150 Y HA 0.002 4.552 4.550 -0.000 0.000 0.343 150 Y C 1.584 177.547 175.900 0.105 0.000 1.292 150 Y CA -0.212 57.994 58.100 0.177 0.000 1.490 150 Y CB 0.415 38.968 38.460 0.156 0.000 1.359 150 Y HN 0.561 nan 8.280 nan 0.000 0.599 151 D N 0.712 121.253 120.400 0.236 0.000 2.106 151 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 151 D C 2.148 178.461 176.300 0.023 0.000 0.997 151 D CA 1.662 55.722 54.000 0.100 0.000 0.834 151 D CB -0.322 40.526 40.800 0.080 0.000 0.956 151 D HN 0.659 nan 8.370 nan 0.000 0.448 152 I N 0.937 121.516 120.570 0.016 0.000 2.399 152 I HA -0.281 3.889 4.170 -0.000 0.000 0.254 152 I C 1.140 177.136 176.117 -0.202 0.000 1.146 152 I CA 1.472 62.695 61.300 -0.129 0.000 1.412 152 I CB 0.107 37.977 38.000 -0.216 0.000 1.076 152 I HN -0.148 nan 8.210 nan 0.000 0.432 153 D N 0.799 121.110 120.400 -0.148 0.000 2.117 153 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 153 D C 2.258 178.391 176.300 -0.277 0.000 0.982 153 D CA 1.244 55.071 54.000 -0.287 0.000 0.828 153 D CB -0.280 40.522 40.800 0.003 0.000 0.967 153 D HN 0.388 nan 8.370 nan 0.000 0.464 154 L N 0.448 121.551 121.223 -0.201 0.000 2.131 154 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 154 L C 2.313 179.020 176.870 -0.273 0.000 1.092 154 L CA 1.093 55.791 54.840 -0.238 0.000 0.759 154 L CB -0.171 41.809 42.059 -0.131 0.000 0.903 154 L HN -0.018 nan 8.230 nan 0.000 0.435 155 K N -0.211 120.006 120.400 -0.305 0.000 2.137 155 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 155 K C 2.130 178.455 176.600 -0.458 0.000 1.052 155 K CA 0.675 56.651 56.287 -0.519 0.000 0.961 155 K CB 0.007 32.207 32.500 -0.500 0.000 0.741 155 K HN 0.237 nan 8.250 nan 0.000 0.452 156 L N 1.067 122.153 121.223 -0.230 0.000 2.012 156 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 156 L C 2.390 179.327 176.870 0.111 0.000 1.073 156 L CA 1.363 56.202 54.840 -0.002 0.000 0.748 156 L CB -0.407 41.674 42.059 0.037 0.000 0.891 156 L HN 0.159 nan 8.230 nan 0.000 0.431 157 I N -0.657 119.885 120.570 -0.048 0.000 2.202 157 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 157 I C 2.607 178.678 176.117 -0.077 0.000 1.091 157 I CA 1.199 62.431 61.300 -0.113 0.000 1.368 157 I CB -0.274 37.531 38.000 -0.325 0.000 1.058 157 I HN 0.339 nan 8.210 nan 0.000 0.410 158 E N 0.733 120.851 120.200 -0.137 0.000 2.005 158 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 158 E C 2.356 179.016 176.600 0.101 0.000 1.010 158 E CA 1.723 58.078 56.400 -0.075 0.000 0.825 158 E CB -0.164 29.426 29.700 -0.183 0.000 0.769 158 E HN 0.358 nan 8.360 nan 0.000 0.456 159 Y N 0.160 120.470 120.300 0.017 0.000 2.298 159 Y HA -0.113 4.437 4.550 -0.000 0.000 0.287 159 Y C 2.348 178.296 175.900 0.081 0.000 1.164 159 Y CA 1.074 59.194 58.100 0.034 0.000 1.229 159 Y CB -1.334 37.137 38.460 0.018 0.000 0.977 159 Y HN 0.222 nan 8.280 nan 0.000 0.538 160 G N -0.484 108.490 108.800 0.289 0.000 2.394 160 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.215 160 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.215 160 G C 1.574 176.563 174.900 0.148 0.000 1.165 160 G CA 0.600 45.882 45.100 0.304 0.000 0.784 160 G HN 0.387 nan 8.290 nan 0.000 0.535 161 E N 0.293 120.543 120.200 0.083 0.000 2.153 161 E HA -0.101 4.248 4.350 -0.000 0.000 0.194 161 E C 2.319 178.954 176.600 0.059 0.000 0.988 161 E CA 0.622 57.049 56.400 0.045 0.000 0.811 161 E CB -0.045 29.667 29.700 0.019 0.000 0.746 161 E HN 0.488 nan 8.360 nan 0.000 0.466 162 Q N -0.343 119.508 119.800 0.085 0.000 2.491 162 Q HA 0.046 4.385 4.340 -0.000 0.000 0.214 162 Q C 0.536 176.573 176.000 0.061 0.000 0.970 162 Q CA 0.306 56.152 55.803 0.071 0.000 0.960 162 Q CB 0.442 29.231 28.738 0.085 0.000 0.996 162 Q HN 0.011 nan 8.270 nan 0.000 0.524 163 S N -1.502 114.242 115.700 0.075 0.000 2.893 163 S HA 0.189 4.659 4.470 -0.000 0.000 0.258 163 S C 0.850 175.486 174.600 0.060 0.000 1.034 163 S CA 0.080 58.319 58.200 0.066 0.000 1.167 163 S CB 1.380 64.634 63.200 0.090 0.000 1.137 163 S HN 0.535 nan 8.310 nan 0.000 0.650 164 G N 2.167 110.996 108.800 0.049 0.000 2.337 164 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.290 164 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.290 164 G C 0.638 175.560 174.900 0.038 0.000 1.003 164 G CA 1.253 46.372 45.100 0.032 0.000 0.825 164 G HN 0.512 nan 8.290 nan 0.000 0.509 165 T N -1.154 113.444 114.554 0.074 0.000 3.069 165 T HA 0.281 4.631 4.350 -0.000 0.000 0.252 165 T C 2.232 176.955 174.700 0.039 0.000 1.053 165 T CA 0.828 62.997 62.100 0.115 0.000 0.964 165 T CB -0.135 68.859 68.868 0.210 0.000 1.005 165 T HN 0.340 nan 8.240 nan 0.000 0.532 166 L N 2.098 123.260 121.223 -0.102 0.000 2.012 166 L HA 0.194 4.534 4.340 -0.000 0.000 0.210 166 L C 2.566 179.113 176.870 -0.538 0.000 1.073 166 L CA 2.305 56.877 54.840 -0.446 0.000 0.748 166 L CB -1.080 40.848 42.059 -0.218 0.000 0.891 166 L HN 0.272 nan 8.230 nan 0.000 0.431 167 A N -1.174 121.509 122.820 -0.228 0.000 2.178 167 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 167 A C 2.216 179.722 177.584 -0.131 0.000 1.157 167 A CA 1.454 53.393 52.037 -0.163 0.000 0.689 167 A CB -0.613 18.334 19.000 -0.089 0.000 0.787 167 A HN 0.542 nan 8.150 nan 0.000 0.465 168 K N -1.311 119.031 120.400 -0.097 0.000 2.217 168 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 168 K C 0.718 177.394 176.600 0.127 0.000 1.051 168 K CA 1.567 57.882 56.287 0.045 0.000 0.952 168 K CB -0.130 32.464 32.500 0.157 0.000 0.736 168 K HN 0.830 nan 8.250 nan 0.000 0.453 169 F N -3.352 116.642 119.950 0.073 0.000 2.960 169 F HA 0.365 4.892 4.527 -0.000 0.000 0.345 169 F C -0.374 175.510 175.800 0.139 0.000 1.147 169 F CA -1.204 56.859 58.000 0.105 0.000 1.099 169 F CB 0.382 39.449 39.000 0.112 0.000 1.219 169 F HN -0.263 nan 8.300 nan 0.000 0.525 170 F N 2.704 122.404 119.950 -0.418 0.000 2.671 170 F HA 0.469 4.996 4.527 -0.000 0.000 0.332 170 F C -1.220 174.366 175.800 -0.357 0.000 1.189 170 F CA -1.341 56.358 58.000 -0.502 0.000 0.988 170 F CB 0.841 39.399 39.000 -0.737 0.000 1.258 170 F HN -0.010 nan 8.300 nan 0.000 0.471 171 D N 8.199 128.076 120.400 -0.872 0.000 2.313 171 D HA 0.368 5.008 4.640 -0.000 0.000 0.239 171 D C -2.106 173.580 176.300 -1.023 0.000 1.142 171 D CA -2.493 51.076 54.000 -0.719 0.000 0.847 171 D CB 2.133 42.686 40.800 -0.411 0.000 1.082 171 D HN 0.250 nan 8.370 nan 0.000 0.480 172 P HA -0.043 nan 4.420 nan 0.000 0.237 172 P C 1.178 178.298 177.300 -0.301 0.000 1.178 172 P CA 0.448 63.228 63.100 -0.533 0.000 0.766 172 P CB 0.122 31.691 31.700 -0.218 0.000 0.876 173 S N 0.281 115.813 115.700 -0.280 0.000 2.402 173 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 173 S C 1.212 175.716 174.600 -0.160 0.000 1.021 173 S CA 1.483 59.578 58.200 -0.175 0.000 0.974 173 S CB -0.836 62.275 63.200 -0.150 0.000 0.800 173 S HN 0.220 nan 8.310 nan 0.000 0.484 174 D N -0.525 119.746 120.400 -0.214 0.000 2.530 174 D HA 0.110 4.750 4.640 -0.000 0.000 0.253 174 D C -0.386 175.773 176.300 -0.235 0.000 1.338 174 D CA -0.337 53.547 54.000 -0.194 0.000 0.806 174 D CB -0.787 39.909 40.800 -0.174 0.000 1.160 174 D HN 0.414 nan 8.370 nan 0.000 0.514 175 K N 0.215 120.427 120.400 -0.313 0.000 3.239 175 K HA -0.095 4.225 4.320 -0.000 0.000 0.270 175 K C -0.810 175.708 176.600 -0.136 0.000 1.083 175 K CA 0.681 56.826 56.287 -0.237 0.000 0.782 175 K CB -2.674 29.860 32.500 0.056 0.000 1.290 175 K HN 0.227 nan 8.250 nan 0.000 0.474 176 T N 1.100 115.453 114.554 -0.336 0.000 2.794 176 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 176 T C -0.168 174.459 174.700 -0.122 0.000 0.987 176 T CA -0.446 61.572 62.100 -0.137 0.000 0.993 176 T CB 0.488 69.259 68.868 -0.161 0.000 0.939 176 T HN 0.136 nan 8.240 nan 0.000 0.449 177 F N 1.917 121.895 119.950 0.046 0.000 2.404 177 F HA 0.306 4.833 4.527 -0.000 0.000 0.339 177 F C 0.948 176.568 175.800 -0.300 0.000 1.105 177 F CA -0.653 57.335 58.000 -0.020 0.000 1.087 177 F CB 0.998 39.911 39.000 -0.145 0.000 1.143 177 F HN 0.602 nan 8.300 nan 0.000 0.491 178 H N 4.712 123.782 119.070 0.000 0.000 2.683 178 H HA 0.215 4.770 4.556 -0.000 0.000 0.270 178 H C 0.213 175.549 175.328 0.014 0.000 1.201 178 H CA -0.661 55.347 56.048 -0.066 0.000 1.277 178 H CB 0.369 30.162 29.762 0.052 0.000 1.400 178 H HN 0.604 nan 8.280 nan 0.000 0.504 179 F N 2.444 122.625 119.950 0.386 0.000 2.075 179 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 179 F C 2.749 178.524 175.800 -0.041 0.000 1.113 179 F CA 1.009 59.093 58.000 0.139 0.000 1.218 179 F CB -0.470 38.629 39.000 0.164 0.000 0.984 179 F HN 0.449 nan 8.300 nan 0.000 0.472 180 R N 0.565 121.163 120.500 0.163 0.000 2.154 180 R HA -0.190 4.150 4.340 -0.000 0.000 0.248 180 R C 1.174 177.374 176.300 -0.166 0.000 1.155 180 R CA 1.614 57.706 56.100 -0.012 0.000 0.979 180 R CB -0.229 30.084 30.300 0.022 0.000 0.869 180 R HN 0.153 nan 8.270 nan 0.000 0.452 181 E N -0.699 119.295 120.200 -0.344 0.000 2.359 181 E HA 0.050 4.399 4.350 -0.000 0.000 0.187 181 E C 0.257 176.806 176.600 -0.085 0.000 1.081 181 E CA 0.350 56.608 56.400 -0.237 0.000 0.929 181 E CB 1.094 30.577 29.700 -0.363 0.000 1.086 181 E HN 0.422 nan 8.360 nan 0.000 0.462 182 A N -0.164 122.467 122.820 -0.314 0.000 2.390 182 A HA 0.467 4.787 4.320 -0.000 0.000 0.232 182 A C 1.435 178.826 177.584 -0.322 0.000 1.233 182 A CA 0.539 52.123 52.037 -0.754 0.000 0.907 182 A CB -0.005 17.974 19.000 -1.702 0.000 0.967 182 A HN 0.266 nan 8.150 nan 0.000 0.512 183 G N 0.795 109.494 108.800 -0.169 0.000 2.672 183 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.324 183 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.324 183 G C 0.700 175.542 174.900 -0.095 0.000 1.286 183 G CA 0.736 45.781 45.100 -0.092 0.000 1.004 183 G HN 0.326 nan 8.290 nan 0.000 0.548 184 D N 0.111 120.473 120.400 -0.062 0.000 2.218 184 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 184 D C 2.670 178.930 176.300 -0.066 0.000 0.976 184 D CA 1.290 55.255 54.000 -0.057 0.000 0.853 184 D CB -0.332 40.443 40.800 -0.041 0.000 0.939 184 D HN 0.215 nan 8.370 nan 0.000 0.481 185 V N 1.225 121.094 119.914 -0.076 0.000 2.407 185 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 185 V C 2.440 178.486 176.094 -0.081 0.000 1.055 185 V CA 0.949 63.224 62.300 -0.042 0.000 1.049 185 V CB -0.390 31.418 31.823 -0.025 0.000 0.662 185 V HN 0.132 nan 8.190 nan 0.000 0.455 186 L N 1.013 122.130 121.223 -0.178 0.000 1.956 186 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 186 L C 2.192 178.981 176.870 -0.135 0.000 1.073 186 L CA 2.531 57.260 54.840 -0.185 0.000 0.762 186 L CB -1.037 40.915 42.059 -0.178 0.000 0.889 186 L HN 0.399 nan 8.230 nan 0.000 0.433 187 D N -0.755 119.587 120.400 -0.095 0.000 2.172 187 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 187 D C 2.253 178.528 176.300 -0.043 0.000 0.999 187 D CA 1.524 55.483 54.000 -0.068 0.000 0.856 187 D CB -0.392 40.378 40.800 -0.050 0.000 0.934 187 D HN 0.363 nan 8.370 nan 0.000 0.453 188 R N -0.191 120.298 120.500 -0.018 0.000 2.236 188 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 188 R C 1.360 177.773 176.300 0.188 0.000 1.036 188 R CA 0.814 56.931 56.100 0.027 0.000 1.001 188 R CB 0.163 30.413 30.300 -0.085 0.000 0.896 188 R HN 0.194 nan 8.270 nan 0.000 0.464 189 A N -0.039 122.837 122.820 0.093 0.000 2.382 189 A HA 0.244 4.564 4.320 -0.000 0.000 0.228 189 A C 0.532 178.049 177.584 -0.112 0.000 1.217 189 A CA -0.421 51.622 52.037 0.010 0.000 0.923 189 A CB 0.326 19.280 19.000 -0.078 0.000 0.979 189 A HN 0.138 nan 8.150 nan 0.000 0.515 190 L N 1.758 122.907 121.223 -0.123 0.000 2.578 190 L HA 0.093 4.433 4.340 -0.000 0.000 0.279 190 L C 0.423 177.253 176.870 -0.067 0.000 1.227 190 L CA -0.104 54.646 54.840 -0.149 0.000 0.900 190 L CB 0.757 42.758 42.059 -0.097 0.000 1.144 190 L HN 0.338 nan 8.230 nan 0.000 0.496 191 V N 2.377 122.260 119.914 -0.050 0.000 2.975 191 V HA 0.655 4.775 4.120 -0.000 0.000 0.318 191 V C -2.298 173.834 176.094 0.063 0.000 1.077 191 V CA -2.104 60.202 62.300 0.010 0.000 1.000 191 V CB 1.090 32.925 31.823 0.019 0.000 1.066 191 V HN 0.586 nan 8.190 nan 0.000 0.452 192 P HA 0.301 nan 4.420 nan 0.000 0.271 192 P C -0.819 176.547 177.300 0.110 0.000 1.218 192 P CA 0.146 63.288 63.100 0.071 0.000 0.780 192 P CB 0.129 31.848 31.700 0.031 0.000 0.901 193 H N 1.629 120.722 119.070 0.039 0.000 2.423 193 H HA 0.313 4.869 4.556 -0.000 0.000 0.237 193 H C 1.107 176.409 175.328 -0.044 0.000 1.391 193 H CA 0.606 56.667 56.048 0.023 0.000 1.453 193 H CB 0.017 29.810 29.762 0.052 0.000 1.484 193 H HN 0.746 nan 8.280 nan 0.000 0.505 194 G N 2.629 111.437 108.800 0.012 0.000 2.596 194 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.304 194 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.304 194 G C 0.708 175.613 174.900 0.008 0.000 1.189 194 G CA 0.551 45.651 45.100 0.000 0.000 0.986 194 G HN 0.508 nan 8.290 nan 0.000 0.548 195 L N 0.826 122.045 121.223 -0.007 0.000 2.857 195 L HA 0.457 4.797 4.340 -0.000 0.000 0.249 195 L C 0.799 177.647 176.870 -0.035 0.000 1.172 195 L CA -0.371 54.458 54.840 -0.019 0.000 0.980 195 L CB 0.190 42.233 42.059 -0.026 0.000 1.299 195 L HN 0.295 nan 8.230 nan 0.000 0.535 196 I N 2.284 122.828 120.570 -0.043 0.000 2.598 196 I HA -0.048 4.121 4.170 -0.000 0.000 0.284 196 I C 0.275 176.363 176.117 -0.048 0.000 1.140 196 I CA -0.234 61.012 61.300 -0.089 0.000 1.420 196 I CB 0.406 38.297 38.000 -0.181 0.000 1.387 196 I HN 0.221 nan 8.210 nan 0.000 0.553 197 D N 6.090 126.457 120.400 -0.054 0.000 2.372 197 D HA 0.044 4.684 4.640 -0.000 0.000 0.243 197 D C 0.708 176.999 176.300 -0.016 0.000 1.121 197 D CA -0.442 53.540 54.000 -0.030 0.000 0.898 197 D CB 0.864 41.644 40.800 -0.034 0.000 1.202 197 D HN 0.375 nan 8.370 nan 0.000 0.428 198 K N 1.372 121.770 120.400 -0.002 0.000 2.160 198 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 198 K C -0.871 175.735 176.600 0.010 0.000 1.047 198 K CA 1.431 57.724 56.287 0.009 0.000 0.930 198 K CB -0.796 31.705 32.500 0.002 0.000 0.720 198 K HN 0.462 nan 8.250 nan 0.000 0.450 199 P HA -0.100 nan 4.420 nan 0.000 0.215 199 P C 1.109 178.411 177.300 0.003 0.000 1.157 199 P CA 1.342 64.441 63.100 -0.002 0.000 0.863 199 P CB -0.015 31.678 31.700 -0.012 0.000 0.787 200 T N 0.243 114.786 114.554 -0.018 0.000 2.652 200 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 200 T C 1.799 176.511 174.700 0.020 0.000 1.039 200 T CA 1.236 63.312 62.100 -0.041 0.000 1.153 200 T CB -1.095 67.708 68.868 -0.108 0.000 0.863 200 T HN 0.044 nan 8.240 nan 0.000 0.428 201 L N 0.045 121.303 121.223 0.059 0.000 2.042 201 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 201 L C 2.486 179.539 176.870 0.304 0.000 1.076 201 L CA 0.819 55.802 54.840 0.238 0.000 0.749 201 L CB -0.565 41.626 42.059 0.220 0.000 0.893 201 L HN 0.195 nan 8.230 nan 0.000 0.432 202 L N 0.100 121.410 121.223 0.146 0.000 2.005 202 L HA -0.195 4.144 4.340 -0.000 0.000 0.207 202 L C 2.524 179.456 176.870 0.103 0.000 1.072 202 L CA 1.761 56.657 54.840 0.094 0.000 0.744 202 L CB -0.481 41.597 42.059 0.032 0.000 0.895 202 L HN 0.161 nan 8.230 nan 0.000 0.433 203 E N -1.450 118.800 120.200 0.083 0.000 2.110 203 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 203 E C 1.930 178.588 176.600 0.097 0.000 0.988 203 E CA 1.300 57.742 56.400 0.069 0.000 0.804 203 E CB -0.513 29.209 29.700 0.037 0.000 0.745 203 E HN 0.524 nan 8.360 nan 0.000 0.458 204 W N 0.006 121.225 121.300 -0.134 0.000 2.335 204 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 204 W C 1.648 177.998 176.519 -0.282 0.000 1.213 204 W CA 1.842 59.020 57.345 -0.279 0.000 1.274 204 W CB -0.966 28.272 29.460 -0.370 0.000 1.148 204 W HN 0.177 nan 8.180 nan 0.000 0.498 205 Y N 0.038 120.197 120.300 -0.235 0.000 2.242 205 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 205 Y C 2.708 178.533 175.900 -0.126 0.000 1.137 205 Y CA 2.311 60.144 58.100 -0.445 0.000 1.181 205 Y CB -0.729 37.426 38.460 -0.510 0.000 0.989 205 Y HN -0.200 nan 8.280 nan 0.000 0.527 206 R N 0.102 120.666 120.500 0.107 0.000 2.073 206 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 206 R C 2.177 178.544 176.300 0.113 0.000 1.134 206 R CA 1.476 57.652 56.100 0.127 0.000 0.952 206 R CB -0.184 30.163 30.300 0.079 0.000 0.850 206 R HN 0.197 nan 8.270 nan 0.000 0.433 207 R N -0.494 120.030 120.500 0.040 0.000 2.235 207 R HA -0.014 4.325 4.340 -0.000 0.000 0.213 207 R C 2.058 178.366 176.300 0.014 0.000 1.059 207 R CA 0.761 56.876 56.100 0.026 0.000 0.997 207 R CB -0.084 30.215 30.300 -0.001 0.000 0.884 207 R HN 0.157 nan 8.270 nan 0.000 0.462 208 R N 0.067 120.539 120.500 -0.046 0.000 2.189 208 R HA -0.021 4.319 4.340 -0.000 0.000 0.218 208 R C 1.194 177.588 176.300 0.158 0.000 1.074 208 R CA 0.697 56.767 56.100 -0.050 0.000 0.991 208 R CB 0.030 30.126 30.300 -0.340 0.000 0.883 208 R HN 0.364 nan 8.270 nan 0.000 0.457 209 G N 0.935 109.876 108.800 0.234 0.000 2.523 209 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 209 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 209 G C -0.666 174.307 174.900 0.123 0.000 1.146 209 G CA 0.029 45.240 45.100 0.185 0.000 0.961 209 G HN 0.266 nan 8.290 nan 0.000 0.549 210 K N 1.509 121.894 120.400 -0.026 0.000 2.159 210 K HA 0.601 4.920 4.320 -0.000 0.000 0.266 210 K C -0.561 176.063 176.600 0.040 0.000 0.975 210 K CA -0.240 55.989 56.287 -0.098 0.000 0.865 210 K CB 1.667 34.064 32.500 -0.173 0.000 1.087 210 K HN 0.530 nan 8.250 nan 0.000 0.446 211 E N 1.143 121.361 120.200 0.029 0.000 2.275 211 E HA 0.183 4.533 4.350 -0.000 0.000 0.270 211 E C -1.250 175.456 176.600 0.176 0.000 0.882 211 E CA -0.577 55.935 56.400 0.186 0.000 0.758 211 E CB 2.402 32.300 29.700 0.330 0.000 1.195 211 E HN 0.364 nan 8.360 nan 0.000 0.419 212 T N 2.913 117.545 114.554 0.129 0.000 2.856 212 T HA 0.306 4.655 4.350 -0.000 0.000 0.292 212 T C -0.082 174.515 174.700 -0.172 0.000 0.980 212 T CA -0.712 61.330 62.100 -0.098 0.000 1.091 212 T CB 0.444 69.126 68.868 -0.310 0.000 0.936 212 T HN 0.076 nan 8.240 nan 0.000 0.503 213 R N 1.909 122.322 120.500 -0.144 0.000 2.457 213 R HA 0.546 4.885 4.340 -0.000 0.000 0.284 213 R C -0.884 175.136 176.300 -0.467 0.000 1.024 213 R CA -0.676 55.376 56.100 -0.079 0.000 1.025 213 R CB 0.225 30.592 30.300 0.111 0.000 1.063 213 R HN 0.522 nan 8.270 nan 0.000 0.493 214 F N 0.339 120.322 119.950 0.056 0.000 2.532 214 F HA 0.350 4.877 4.527 -0.000 0.000 0.321 214 F C 0.490 176.281 175.800 -0.014 0.000 1.089 214 F CA -0.857 57.152 58.000 0.015 0.000 0.926 214 F CB 1.804 40.822 39.000 0.030 0.000 1.168 214 F HN 0.226 nan 8.300 nan 0.000 0.459 215 D N 0.591 121.076 120.400 0.142 0.000 2.385 215 D HA 0.096 4.736 4.640 -0.000 0.000 0.254 215 D C 0.682 177.069 176.300 0.145 0.000 1.053 215 D CA -0.285 53.774 54.000 0.098 0.000 0.992 215 D CB 1.324 42.146 40.800 0.037 0.000 1.145 215 D HN 0.560 nan 8.370 nan 0.000 0.523 216 D N 0.412 120.892 120.400 0.134 0.000 2.126 216 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 216 D C 1.344 177.718 176.300 0.123 0.000 1.001 216 D CA 1.666 55.767 54.000 0.169 0.000 0.841 216 D CB 0.219 41.105 40.800 0.143 0.000 0.949 216 D HN 0.417 nan 8.370 nan 0.000 0.446 217 E N -0.313 119.940 120.200 0.089 0.000 2.160 217 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 217 E C 1.705 178.344 176.600 0.065 0.000 0.991 217 E CA 1.181 57.620 56.400 0.065 0.000 0.810 217 E CB -0.033 29.697 29.700 0.049 0.000 0.742 217 E HN 0.466 nan 8.360 nan 0.000 0.466 218 D N 0.188 120.644 120.400 0.094 0.000 2.144 218 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 218 D C 2.084 178.469 176.300 0.143 0.000 0.978 218 D CA 0.790 54.874 54.000 0.139 0.000 0.833 218 D CB -0.111 40.808 40.800 0.198 0.000 0.961 218 D HN 0.069 nan 8.370 nan 0.000 0.470 219 V N 1.229 121.176 119.914 0.054 0.000 2.358 219 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 219 V C 2.437 178.385 176.094 -0.243 0.000 1.047 219 V CA 1.413 63.586 62.300 -0.212 0.000 1.035 219 V CB -0.412 31.102 31.823 -0.515 0.000 0.658 219 V HN 0.099 nan 8.190 nan 0.000 0.452 220 R N 0.248 120.679 120.500 -0.116 0.000 2.115 220 R HA -0.053 4.286 4.340 -0.000 0.000 0.230 220 R C 2.392 178.665 176.300 -0.044 0.000 1.111 220 R CA 1.324 57.380 56.100 -0.073 0.000 0.976 220 R CB -0.490 29.817 30.300 0.013 0.000 0.870 220 R HN 0.539 nan 8.270 nan 0.000 0.445 221 A N 1.353 124.171 122.820 -0.004 0.000 1.897 221 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 221 A C 2.094 179.707 177.584 0.048 0.000 1.181 221 A CA 0.912 52.970 52.037 0.036 0.000 0.620 221 A CB -0.392 18.644 19.000 0.060 0.000 0.821 221 A HN 0.279 nan 8.150 nan 0.000 0.443 222 L N -0.256 120.967 121.223 0.000 0.000 2.042 222 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 222 L C 2.020 178.843 176.870 -0.079 0.000 1.076 222 L CA 1.882 56.699 54.840 -0.040 0.000 0.749 222 L CB -0.499 41.517 42.059 -0.073 0.000 0.893 222 L HN 0.339 nan 8.230 nan 0.000 0.432 223 L N -0.338 120.785 121.223 -0.166 0.000 2.313 223 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 223 L C 2.131 178.955 176.870 -0.077 0.000 1.119 223 L CA 0.989 55.694 54.840 -0.225 0.000 0.809 223 L CB -0.519 41.300 42.059 -0.400 0.000 0.933 223 L HN 0.536 nan 8.230 nan 0.000 0.449 224 S N -3.015 112.677 115.700 -0.013 0.000 2.556 224 S HA 0.026 4.496 4.470 -0.000 0.000 0.216 224 S C 0.756 175.395 174.600 0.065 0.000 0.970 224 S CA -0.472 57.748 58.200 0.033 0.000 0.912 224 S CB -0.400 62.810 63.200 0.017 0.000 0.790 224 S HN 0.311 nan 8.310 nan 0.000 0.504 225 H N 2.329 121.391 119.070 -0.013 0.000 2.815 225 H HA 0.113 4.669 4.556 -0.000 0.000 0.350 225 H C 0.327 175.659 175.328 0.006 0.000 1.080 225 H CA 0.464 56.509 56.048 -0.004 0.000 1.433 225 H CB 0.783 30.535 29.762 -0.017 0.000 1.432 225 H HN 0.116 nan 8.280 nan 0.000 0.592 226 D N 3.639 123.866 120.400 -0.289 0.000 2.191 226 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 226 D C 2.218 178.547 176.300 0.048 0.000 1.003 226 D CA 1.101 55.031 54.000 -0.117 0.000 0.867 226 D CB 0.069 40.747 40.800 -0.203 0.000 0.926 226 D HN 0.344 nan 8.370 nan 0.000 0.450 227 V N 0.345 120.416 119.914 0.262 0.000 2.427 227 V HA -0.161 3.958 4.120 -0.000 0.000 0.248 227 V C 2.515 178.652 176.094 0.071 0.000 1.051 227 V CA 0.924 63.315 62.300 0.152 0.000 1.048 227 V CB -0.229 31.679 31.823 0.142 0.000 0.666 227 V HN 0.073 nan 8.190 nan 0.000 0.456 228 V N 0.243 120.210 119.914 0.089 0.000 2.871 228 V HA -0.066 4.054 4.120 -0.000 0.000 0.256 228 V C 1.747 177.855 176.094 0.023 0.000 1.082 228 V CA 1.432 63.754 62.300 0.036 0.000 1.105 228 V CB -0.642 31.191 31.823 0.015 0.000 0.713 228 V HN 0.606 nan 8.190 nan 0.000 0.473 229 N N -0.113 118.597 118.700 0.016 0.000 2.236 229 N HA 0.162 4.902 4.740 -0.000 0.000 0.196 229 N C 1.811 177.227 175.510 -0.157 0.000 1.114 229 N CA 0.759 53.785 53.050 -0.039 0.000 0.859 229 N CB 0.607 39.122 38.487 0.047 0.000 0.982 229 N HN 0.438 nan 8.380 nan 0.000 0.493 230 A N 1.572 124.334 122.820 -0.096 0.000 1.908 230 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 230 A C 1.901 179.403 177.584 -0.137 0.000 1.181 230 A CA 1.218 53.187 52.037 -0.114 0.000 0.627 230 A CB -0.170 18.795 19.000 -0.058 0.000 0.818 230 A HN 0.191 nan 8.150 nan 0.000 0.445 231 R N -0.797 119.640 120.500 -0.104 0.000 2.568 231 R HA 0.385 4.725 4.340 -0.000 0.000 0.288 231 R C 0.049 176.287 176.300 -0.104 0.000 1.077 231 R CA 0.455 56.502 56.100 -0.089 0.000 1.102 231 R CB 0.024 30.295 30.300 -0.047 0.000 1.278 231 R HN 0.579 nan 8.270 nan 0.000 0.560 232 G N 0.197 108.883 108.800 -0.189 0.000 2.435 232 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.603 232 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.603 232 G C -1.299 173.488 174.900 -0.188 0.000 1.496 232 G CA -1.102 43.884 45.100 -0.190 0.000 0.896 232 G HN 0.030 nan 8.290 nan 0.000 0.657 233 Y N 0.191 120.503 120.300 0.020 0.000 2.511 233 Y HA 0.386 4.936 4.550 -0.000 0.000 0.332 233 Y C 1.399 177.321 175.900 0.038 0.000 1.177 233 Y CA -0.227 57.886 58.100 0.021 0.000 1.422 233 Y CB 1.009 39.478 38.460 0.014 0.000 1.271 233 Y HN 0.412 nan 8.280 nan 0.000 0.550 234 V N 3.276 123.321 119.914 0.217 0.000 2.607 234 V HA 0.303 4.423 4.120 -0.000 0.000 0.289 234 V C 0.082 176.265 176.094 0.149 0.000 1.053 234 V CA -0.617 61.782 62.300 0.166 0.000 0.996 234 V CB 1.496 33.387 31.823 0.114 0.000 0.995 234 V HN 0.801 nan 8.190 nan 0.000 0.476 235 T N 5.433 120.084 114.554 0.163 0.000 2.779 235 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 235 T C -0.518 174.291 174.700 0.182 0.000 0.987 235 T CA -0.330 61.852 62.100 0.136 0.000 0.966 235 T CB 1.275 70.210 68.868 0.111 0.000 0.933 235 T HN 0.365 nan 8.240 nan 0.000 0.442 236 L N 4.304 125.614 121.223 0.144 0.000 2.334 236 L HA 0.324 4.664 4.340 -0.000 0.000 0.286 236 L C 1.272 178.229 176.870 0.144 0.000 1.108 236 L CA 0.172 55.120 54.840 0.180 0.000 0.875 236 L CB -0.289 41.855 42.059 0.142 0.000 1.246 236 L HN 0.670 nan 8.230 nan 0.000 0.439 237 E N 3.861 124.152 120.200 0.152 0.000 2.072 237 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 237 E C -0.076 176.571 176.600 0.078 0.000 0.985 237 E CA 1.068 57.528 56.400 0.099 0.000 0.801 237 E CB 0.101 29.854 29.700 0.088 0.000 0.750 237 E HN 0.663 nan 8.360 nan 0.000 0.452 238 K N -1.241 119.214 120.400 0.091 0.000 2.615 238 K HA 0.696 5.016 4.320 -0.000 0.000 0.291 238 K C -1.825 174.784 176.600 0.014 0.000 1.017 238 K CA -0.966 55.346 56.287 0.042 0.000 0.882 238 K CB 1.697 34.202 32.500 0.009 0.000 1.522 238 K HN -0.031 nan 8.250 nan 0.000 0.412 239 A N 1.188 123.961 122.820 -0.079 0.000 2.442 239 A HA 0.581 4.901 4.320 -0.000 0.000 0.284 239 A C -1.433 176.009 177.584 -0.236 0.000 1.058 239 A CA -0.657 51.222 52.037 -0.265 0.000 0.738 239 A CB 1.454 20.259 19.000 -0.325 0.000 1.242 239 A HN 0.347 nan 8.150 nan 0.000 0.421 240 V N 2.368 122.126 119.914 -0.260 0.000 2.628 240 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 240 V C 0.090 176.064 176.094 -0.200 0.000 1.045 240 V CA -0.608 61.582 62.300 -0.185 0.000 0.905 240 V CB 1.908 33.642 31.823 -0.148 0.000 0.997 240 V HN 1.011 nan 8.190 nan 0.000 0.436 241 E N 4.969 125.086 120.200 -0.139 0.000 2.227 241 E HA 0.564 4.914 4.350 -0.000 0.000 0.282 241 E C -1.100 175.451 176.600 -0.083 0.000 1.015 241 E CA -0.603 55.732 56.400 -0.108 0.000 0.823 241 E CB 1.341 30.998 29.700 -0.072 0.000 1.081 241 E HN 0.566 nan 8.360 nan 0.000 0.396 242 L N 4.775 125.956 121.223 -0.071 0.000 2.418 242 L HA 0.219 4.559 4.340 -0.000 0.000 0.265 242 L C -1.532 175.320 176.870 -0.029 0.000 1.143 242 L CA -1.831 52.975 54.840 -0.057 0.000 0.809 242 L CB 0.857 42.891 42.059 -0.042 0.000 1.124 242 L HN 0.613 nan 8.230 nan 0.000 0.456 243 P HA -0.063 nan 4.420 nan 0.000 0.213 243 P C 0.454 177.753 177.300 -0.001 0.000 1.169 243 P CA 0.914 64.006 63.100 -0.013 0.000 0.885 243 P CB 0.295 31.988 31.700 -0.012 0.000 0.779 244 D N -0.684 119.721 120.400 0.009 0.000 2.197 244 D HA 0.083 4.723 4.640 -0.000 0.000 0.212 244 D C 1.040 177.354 176.300 0.023 0.000 0.963 244 D CA 0.446 54.455 54.000 0.015 0.000 0.864 244 D CB -0.830 39.983 40.800 0.021 0.000 1.009 244 D HN 0.045 nan 8.370 nan 0.000 0.479 245 A N 1.794 124.636 122.820 0.036 0.000 2.445 245 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 245 A C -2.244 175.358 177.584 0.030 0.000 1.075 245 A CA -0.785 51.281 52.037 0.050 0.000 0.777 245 A CB -0.175 18.873 19.000 0.080 0.000 1.013 245 A HN -0.084 nan 8.150 nan 0.000 0.493 246 P HA 0.096 nan 4.420 nan 0.000 0.269 246 P C -0.128 177.166 177.300 -0.011 0.000 1.263 246 P CA 0.276 63.378 63.100 0.004 0.000 0.813 246 P CB 0.051 31.750 31.700 -0.002 0.000 0.868 247 N N 1.709 120.406 118.700 -0.005 0.000 2.689 247 N HA -0.170 4.570 4.740 -0.000 0.000 0.263 247 N C -0.758 174.753 175.510 0.002 0.000 0.987 247 N CA 1.069 54.116 53.050 -0.005 0.000 0.782 247 N CB -0.908 37.574 38.487 -0.007 0.000 0.903 247 N HN 0.280 nan 8.380 nan 0.000 0.547 251 Y N 3.338 123.668 120.300 0.050 0.000 2.328 251 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 251 Y C 0.083 176.116 175.900 0.222 0.000 0.966 251 Y CA -0.192 57.998 58.100 0.149 0.000 1.136 251 Y CB 1.900 40.484 38.460 0.207 0.000 1.170 251 Y HN 0.628 nan 8.280 nan 0.000 0.470 252 Q N 5.684 125.655 119.800 0.285 0.000 2.347 252 Q HA 0.532 4.872 4.340 -0.000 0.000 0.262 252 Q C -1.562 174.617 176.000 0.299 0.000 0.980 252 Q CA -0.583 55.339 55.803 0.197 0.000 0.867 252 Q CB 0.609 29.406 28.738 0.098 0.000 1.242 252 Q HN 0.652 nan 8.270 nan 0.000 0.453 253 F N 0.729 120.745 119.950 0.111 0.000 2.650 253 F HA 0.881 5.407 4.527 -0.000 0.000 0.320 253 F C -0.871 174.967 175.800 0.063 0.000 1.091 253 F CA -0.868 57.184 58.000 0.086 0.000 0.962 253 F CB 1.387 40.438 39.000 0.086 0.000 1.363 253 F HN 0.458 nan 8.300 nan 0.000 0.482 254 S N 0.588 116.419 115.700 0.218 0.000 2.672 254 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 254 S C -1.779 172.910 174.600 0.149 0.000 1.171 254 S CA -1.145 57.109 58.200 0.090 0.000 0.817 254 S CB 2.217 65.432 63.200 0.024 0.000 1.150 254 S HN 1.143 nan 8.310 nan 0.000 0.478 255 R N 0.954 121.509 120.500 0.090 0.000 2.539 255 R HA 0.560 4.900 4.340 -0.000 0.000 0.295 255 R C -1.319 175.013 176.300 0.053 0.000 1.138 255 R CA -0.276 55.879 56.100 0.091 0.000 0.936 255 R CB 1.094 31.452 30.300 0.096 0.000 1.182 255 R HN 0.934 nan 8.270 nan 0.000 0.459 256 R N 0.000 120.535 120.500 0.059 0.000 2.786 256 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 256 R CA 0.000 56.124 56.100 0.040 0.000 0.921 256 R CB 0.000 30.317 30.300 0.028 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535