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 3gr9_1_B DATA FIRST_RESID 4 DATA SEQUENCE YPLASSTWDD LEYKAIQSVL DSKMFTMGEY VKQYETQFAK TFGSKYAVMV DATA SEQUENCE SSGSTANLLM IAALFFTKKP RLKKGDEIIV PAVSWSTTYY PLQQYGLRVK DATA SEQUENCE FVDIDINTLN IDIESLKEAV TDSTKAILTV NLLGNPNNFD EINKIIGGRD DATA SEQUENCE IILLEDNCES MGATFNNKCA GTFGLMGTFS SFYNXHIATM EGGCIVTDDE DATA SEQUENCE EIYHILLCIR AHGWTRNLPK KNKVTGVKSD DQFEESFKFV LPGYNVRPLE DATA SEQUENCE MSGAIGIEQL KKLPRFISVR RKNAEYFLDK FKDHPYLDVQ QETGESSWFG DATA SEQUENCE FSFIIKKDSG VIRKQLVENL NSAGIECRPI VTGNFLKNTD VLKYFDYTVH DATA SEQUENCE NNVDNAEYLD KNGLFVGNHQ IELFDEIDYL REVLK 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.950 175.900 0.083 0.000 1.272 4 Y CA 0.000 58.160 58.100 0.101 0.000 1.940 4 Y CB 0.000 38.545 38.460 0.142 0.000 1.050 5 P HA 0.405 nan 4.420 nan 0.000 0.287 5 P C 0.445 177.960 177.300 0.359 0.000 1.279 5 P CA -0.487 62.772 63.100 0.265 0.000 0.867 5 P CB 2.282 34.043 31.700 0.102 0.000 1.127 6 L N 0.261 121.610 121.223 0.210 0.000 2.217 6 L HA 0.053 3.992 4.340 -0.669 0.000 0.211 6 L C 1.336 178.283 176.870 0.128 0.000 1.107 6 L CA 1.365 56.281 54.840 0.127 0.000 0.783 6 L CB -0.342 41.796 42.059 0.131 0.000 0.919 6 L HN 0.487 nan 8.230 nan 0.000 0.442 7 A N -1.421 121.535 122.820 0.225 0.000 2.530 7 A HA 0.765 4.684 4.320 -0.669 0.000 0.288 7 A C -0.705 176.920 177.584 0.069 0.000 1.172 7 A CA 0.025 52.164 52.037 0.170 0.000 0.733 7 A CB 1.763 20.723 19.000 -0.067 0.000 1.320 7 A HN 0.015 nan 8.150 nan 0.000 0.419 8 S N -0.605 115.042 115.700 -0.088 0.000 2.565 8 S HA 0.648 4.717 4.470 -0.669 0.000 0.269 8 S C -0.375 174.070 174.600 -0.258 0.000 1.153 8 S CA 0.224 58.301 58.200 -0.204 0.000 0.835 8 S CB 1.012 63.981 63.200 -0.384 0.000 1.122 8 S HN 2.038 nan 8.310 nan 0.000 0.462 9 S N 0.441 116.037 115.700 -0.172 0.000 2.576 9 S HA 0.461 4.530 4.470 -0.669 0.000 0.276 9 S C 1.033 175.578 174.600 -0.091 0.000 1.339 9 S CA 0.406 58.514 58.200 -0.154 0.000 1.039 9 S CB 0.516 63.695 63.200 -0.036 0.000 0.902 9 S HN 1.533 nan 8.310 nan 0.000 0.516 10 T N 1.383 115.928 114.554 -0.015 0.000 3.084 10 T HA 0.309 4.258 4.350 -0.669 0.000 0.270 10 T C -0.214 174.828 174.700 0.571 0.000 1.008 10 T CA -0.583 61.623 62.100 0.176 0.000 0.900 10 T CB -0.176 68.714 68.868 0.036 0.000 1.084 10 T HN 0.496 nan 8.240 nan 0.000 0.538 11 W N 3.190 124.594 121.300 0.173 0.000 2.332 11 W HA 0.660 4.927 4.660 -0.655 0.000 0.351 11 W C 0.268 176.914 176.519 0.211 0.000 1.195 11 W CA -1.073 56.397 57.345 0.208 0.000 1.334 11 W CB 1.082 30.691 29.460 0.248 0.000 1.206 11 W HN 0.335 nan 8.180 nan 0.000 0.637 12 D N -1.175 119.464 120.400 0.397 0.000 3.225 12 D HA 0.134 4.373 4.640 -0.669 0.000 0.294 12 D C 0.141 176.586 176.300 0.242 0.000 1.306 12 D CA -0.270 53.881 54.000 0.252 0.000 1.019 12 D CB 0.219 41.109 40.800 0.150 0.000 1.344 12 D HN 0.120 nan 8.370 nan 0.000 0.615 13 D N -0.725 119.743 120.400 0.114 0.000 2.277 13 D HA 0.108 4.346 4.640 -0.669 0.000 0.208 13 D C 2.004 178.361 176.300 0.096 0.000 0.962 13 D CA 0.519 54.575 54.000 0.094 0.000 0.865 13 D CB -0.047 40.769 40.800 0.027 0.000 0.939 13 D HN 0.262 nan 8.370 nan 0.000 0.510 14 L N 0.483 121.733 121.223 0.045 0.000 2.042 14 L HA -0.189 3.750 4.340 -0.669 0.000 0.210 14 L C 2.202 179.013 176.870 -0.098 0.000 1.076 14 L CA 1.266 56.092 54.840 -0.023 0.000 0.749 14 L CB -0.255 41.782 42.059 -0.037 0.000 0.893 14 L HN -0.084 nan 8.230 nan 0.000 0.432 15 E N -0.873 119.228 120.200 -0.164 0.000 2.047 15 E HA -0.203 3.745 4.350 -0.669 0.000 0.191 15 E C 2.030 178.394 176.600 -0.393 0.000 0.987 15 E CA 1.334 57.443 56.400 -0.484 0.000 0.799 15 E CB -0.358 28.721 29.700 -1.036 0.000 0.752 15 E HN 0.357 nan 8.360 nan 0.000 0.449 16 Y N 1.429 121.589 120.300 -0.232 0.000 2.151 16 Y HA -0.252 3.898 4.550 -0.666 0.000 0.284 16 Y C 1.878 177.723 175.900 -0.092 0.000 1.166 16 Y CA 1.648 59.685 58.100 -0.105 0.000 1.163 16 Y CB -0.359 38.111 38.460 0.017 0.000 0.974 16 Y HN 0.060 nan 8.280 nan 0.000 0.511 17 K N -0.467 119.958 120.400 0.042 0.000 2.365 17 K HA 0.203 4.122 4.320 -0.669 0.000 0.197 17 K C 2.216 178.778 176.600 -0.064 0.000 1.042 17 K CA 0.784 57.074 56.287 0.005 0.000 0.987 17 K CB -0.249 32.256 32.500 0.009 0.000 0.779 17 K HN 0.202 nan 8.250 nan 0.000 0.484 18 A N 1.989 124.724 122.820 -0.142 0.000 1.930 18 A HA -0.076 3.842 4.320 -0.669 0.000 0.217 18 A C 2.129 179.573 177.584 -0.234 0.000 1.175 18 A CA 1.061 52.960 52.037 -0.230 0.000 0.627 18 A CB -0.492 18.321 19.000 -0.311 0.000 0.815 18 A HN 0.206 nan 8.150 nan 0.000 0.443 19 I N -1.187 119.263 120.570 -0.201 0.000 2.233 19 I HA -0.224 3.544 4.170 -0.669 0.000 0.243 19 I C 2.657 178.752 176.117 -0.036 0.000 1.093 19 I CA 1.342 62.563 61.300 -0.132 0.000 1.380 19 I CB -0.303 37.615 38.000 -0.136 0.000 1.067 19 I HN 0.246 nan 8.210 nan 0.000 0.413 20 Q N 1.139 120.933 119.800 -0.010 0.000 2.118 20 Q HA -0.229 3.709 4.340 -0.669 0.000 0.211 20 Q C 2.319 178.341 176.000 0.036 0.000 0.998 20 Q CA 2.613 58.436 55.803 0.033 0.000 0.872 20 Q CB -0.533 28.228 28.738 0.038 0.000 0.925 20 Q HN 0.547 nan 8.270 nan 0.000 0.414 21 S N -0.969 114.732 115.700 0.003 0.000 2.368 21 S HA -0.112 3.957 4.470 -0.669 0.000 0.225 21 S C 2.004 176.645 174.600 0.069 0.000 1.030 21 S CA 1.269 59.485 58.200 0.027 0.000 0.999 21 S CB -0.493 62.708 63.200 0.002 0.000 0.844 21 S HN 0.234 nan 8.310 nan 0.000 0.459 22 V N 1.923 121.858 119.914 0.035 0.000 2.759 22 V HA -0.056 3.663 4.120 -0.669 0.000 0.256 22 V C 2.108 178.281 176.094 0.132 0.000 1.080 22 V CA 1.027 63.393 62.300 0.109 0.000 1.101 22 V CB -0.743 31.128 31.823 0.081 0.000 0.698 22 V HN 0.413 nan 8.190 nan 0.000 0.477 23 L N -0.123 121.205 121.223 0.176 0.000 1.973 23 L HA -0.166 3.772 4.340 -0.669 0.000 0.208 23 L C 2.300 179.275 176.870 0.176 0.000 1.073 23 L CA 1.927 56.938 54.840 0.285 0.000 0.746 23 L CB -0.701 41.476 42.059 0.195 0.000 0.891 23 L HN 0.336 nan 8.230 nan 0.000 0.433 24 D N -0.580 119.881 120.400 0.101 0.000 2.311 24 D HA -0.169 4.069 4.640 -0.669 0.000 0.212 24 D C 2.224 178.531 176.300 0.012 0.000 0.972 24 D CA 1.341 55.377 54.000 0.060 0.000 0.887 24 D CB -0.123 40.707 40.800 0.050 0.000 0.915 24 D HN 0.336 nan 8.370 nan 0.000 0.497 25 S N 0.093 115.777 115.700 -0.027 0.000 2.414 25 S HA -0.096 3.973 4.470 -0.669 0.000 0.227 25 S C 0.969 175.436 174.600 -0.221 0.000 1.022 25 S CA 0.320 58.462 58.200 -0.096 0.000 0.958 25 S CB -0.047 63.106 63.200 -0.077 0.000 0.797 25 S HN 0.053 nan 8.310 nan 0.000 0.493 26 K N -0.167 119.982 120.400 -0.418 0.000 3.125 26 K HA -0.098 3.821 4.320 -0.669 0.000 0.268 26 K C -0.646 175.484 176.600 -0.784 0.000 1.078 26 K CA 1.028 56.925 56.287 -0.649 0.000 0.775 26 K CB -1.489 30.943 32.500 -0.113 0.000 1.253 26 K HN 0.485 nan 8.250 nan 0.000 0.486 27 M N 0.744 119.732 119.600 -1.020 0.000 2.106 27 M HA 0.329 4.407 4.480 -0.669 0.000 0.241 27 M C -1.033 174.937 176.300 -0.549 0.000 0.946 27 M CA -1.144 53.824 55.300 -0.554 0.000 1.024 27 M CB 0.384 32.828 32.600 -0.260 0.000 2.191 27 M HN 0.051 nan 8.290 nan 0.000 0.429 28 F N -0.449 119.542 119.950 0.068 0.000 2.582 28 F HA 0.288 4.446 4.527 -0.616 0.000 0.290 28 F C 1.309 177.155 175.800 0.077 0.000 1.115 28 F CA 0.020 58.064 58.000 0.072 0.000 1.445 28 F CB -0.321 38.714 39.000 0.058 0.000 1.126 28 F HN 0.293 nan 8.300 nan 0.000 0.574 29 T N 3.939 118.615 114.554 0.203 0.000 2.916 29 T HA 0.201 4.149 4.350 -0.669 0.000 0.303 29 T C 0.348 175.126 174.700 0.129 0.000 1.025 29 T CA -0.586 61.612 62.100 0.163 0.000 1.142 29 T CB 0.244 69.203 68.868 0.151 0.000 0.947 29 T HN 0.244 nan 8.240 nan 0.000 0.544 30 M N 2.779 122.459 119.600 0.134 0.000 2.250 30 M HA 0.134 4.212 4.480 -0.669 0.000 0.481 30 M C 0.488 176.849 176.300 0.102 0.000 1.435 30 M CA 0.878 56.252 55.300 0.124 0.000 0.744 30 M CB -0.555 32.120 32.600 0.125 0.000 2.001 30 M HN 0.658 nan 8.290 nan 0.000 0.538 31 G N 2.727 111.579 108.800 0.086 0.000 3.319 31 G HA2 0.192 3.751 3.960 -0.669 0.000 0.158 31 G HA3 0.192 3.751 3.960 -0.669 0.000 0.158 31 G C -0.067 174.832 174.900 -0.001 0.000 1.205 31 G CA 0.028 45.149 45.100 0.034 0.000 1.252 31 G HN 0.683 nan 8.290 nan 0.000 0.668 32 E N -0.477 119.662 120.200 -0.102 0.000 2.049 32 E HA -0.168 3.781 4.350 -0.669 0.000 0.198 32 E C 2.155 178.652 176.600 -0.173 0.000 1.007 32 E CA 1.638 57.919 56.400 -0.198 0.000 0.809 32 E CB -0.255 29.203 29.700 -0.404 0.000 0.749 32 E HN 0.402 nan 8.360 nan 0.000 0.450 33 Y N 0.449 120.773 120.300 0.039 0.000 2.165 33 Y HA -0.228 4.297 4.550 -0.041 0.000 0.286 33 Y C 2.374 178.337 175.900 0.106 0.000 1.155 33 Y CA 0.729 58.862 58.100 0.056 0.000 1.164 33 Y CB -0.880 37.594 38.460 0.024 0.000 0.978 33 Y HN -0.095 nan 8.280 nan 0.000 0.513 34 V N 0.024 120.080 119.914 0.237 0.000 2.223 34 V HA -0.343 3.375 4.120 -0.669 0.000 0.244 34 V C 2.392 178.626 176.094 0.232 0.000 1.045 34 V CA 2.185 64.625 62.300 0.233 0.000 1.000 34 V CB -0.756 31.171 31.823 0.173 0.000 0.635 34 V HN 0.266 nan 8.190 nan 0.000 0.445 35 K N -0.547 119.945 120.400 0.152 0.000 2.071 35 K HA -0.371 3.548 4.320 -0.669 0.000 0.217 35 K C 2.360 179.041 176.600 0.134 0.000 1.054 35 K CA 2.505 58.868 56.287 0.127 0.000 0.937 35 K CB -0.253 32.292 32.500 0.075 0.000 0.719 35 K HN 0.376 nan 8.250 nan 0.000 0.454 36 Q N -0.074 119.807 119.800 0.136 0.000 2.020 36 Q HA -0.216 3.723 4.340 -0.669 0.000 0.202 36 Q C 1.876 177.980 176.000 0.174 0.000 0.982 36 Q CA 1.944 57.829 55.803 0.136 0.000 0.838 36 Q CB -0.779 28.040 28.738 0.135 0.000 0.899 36 Q HN 0.482 nan 8.270 nan 0.000 0.423 37 Y N 1.320 121.698 120.300 0.130 0.000 2.102 37 Y HA -0.270 3.875 4.550 -0.675 0.000 0.280 37 Y C 1.784 177.780 175.900 0.160 0.000 1.178 37 Y CA 2.474 60.657 58.100 0.138 0.000 1.146 37 Y CB -0.282 38.253 38.460 0.126 0.000 0.968 37 Y HN 0.307 nan 8.280 nan 0.000 0.504 38 E N -1.123 119.113 120.200 0.060 0.000 2.204 38 E HA -0.161 3.788 4.350 -0.669 0.000 0.195 38 E C 2.009 178.623 176.600 0.023 0.000 0.990 38 E CA 1.547 57.941 56.400 -0.010 0.000 0.821 38 E CB -0.075 29.685 29.700 0.101 0.000 0.750 38 E HN 0.509 nan 8.360 nan 0.000 0.477 39 T N 0.632 115.208 114.554 0.037 0.000 2.770 39 T HA -0.103 3.846 4.350 -0.669 0.000 0.258 39 T C 1.720 176.411 174.700 -0.016 0.000 1.039 39 T CA 0.673 62.786 62.100 0.023 0.000 1.143 39 T CB -0.058 68.829 68.868 0.032 0.000 0.866 39 T HN 0.026 nan 8.240 nan 0.000 0.428 40 Q N 0.369 120.152 119.800 -0.028 0.000 2.170 40 Q HA 0.001 3.940 4.340 -0.669 0.000 0.203 40 Q C 1.980 177.895 176.000 -0.141 0.000 0.976 40 Q CA 1.025 56.783 55.803 -0.075 0.000 0.858 40 Q CB -0.730 27.982 28.738 -0.044 0.000 0.907 40 Q HN 0.508 nan 8.270 nan 0.000 0.433 41 F N 1.170 120.933 119.950 -0.312 0.000 2.065 41 F HA -0.270 3.854 4.527 -0.671 0.000 0.298 41 F C 2.185 177.906 175.800 -0.132 0.000 1.112 41 F CA 1.713 59.529 58.000 -0.307 0.000 1.212 41 F CB -0.378 38.345 39.000 -0.461 0.000 0.975 41 F HN 0.089 nan 8.300 nan 0.000 0.476 42 A N -0.201 122.652 122.820 0.055 0.000 1.898 42 A HA -0.177 3.742 4.320 -0.669 0.000 0.216 42 A C 2.333 179.855 177.584 -0.103 0.000 1.181 42 A CA 1.522 53.562 52.037 0.005 0.000 0.620 42 A CB -0.692 18.307 19.000 -0.001 0.000 0.819 42 A HN 0.297 nan 8.150 nan 0.000 0.442 43 K N -0.493 119.830 120.400 -0.128 0.000 2.026 43 K HA -0.124 3.795 4.320 -0.669 0.000 0.208 43 K C 2.121 178.583 176.600 -0.230 0.000 1.048 43 K CA 1.938 58.135 56.287 -0.150 0.000 0.929 43 K CB -0.670 31.752 32.500 -0.131 0.000 0.713 43 K HN 0.530 nan 8.250 nan 0.000 0.439 44 T N 0.477 114.819 114.554 -0.353 0.000 2.665 44 T HA -0.151 3.798 4.350 -0.669 0.000 0.268 44 T C 1.476 175.769 174.700 -0.679 0.000 1.035 44 T CA 1.632 63.367 62.100 -0.607 0.000 1.151 44 T CB -0.254 68.033 68.868 -0.969 0.000 0.862 44 T HN 0.161 nan 8.240 nan 0.000 0.438 45 F N 0.472 120.209 119.950 -0.355 0.000 2.695 45 F HA 0.453 4.577 4.527 -0.672 0.000 0.303 45 F C 1.636 177.336 175.800 -0.167 0.000 1.091 45 F CA -0.274 57.564 58.000 -0.270 0.000 1.300 45 F CB 0.015 38.800 39.000 -0.359 0.000 1.071 45 F HN 0.276 nan 8.300 nan 0.000 0.578 46 G N 1.220 109.996 108.800 -0.040 0.000 2.248 46 G HA2 -0.190 3.368 3.960 -0.669 0.000 0.263 46 G HA3 -0.190 3.368 3.960 -0.669 0.000 0.263 46 G C -0.027 174.833 174.900 -0.066 0.000 1.082 46 G CA 0.301 45.364 45.100 -0.061 0.000 0.863 46 G HN 0.419 nan 8.290 nan 0.000 0.495 47 S N -1.532 114.129 115.700 -0.064 0.000 2.638 47 S HA 0.720 4.789 4.470 -0.669 0.000 0.302 47 S C 1.380 175.862 174.600 -0.196 0.000 1.096 47 S CA -0.337 57.810 58.200 -0.088 0.000 0.953 47 S CB 1.417 64.620 63.200 0.004 0.000 1.107 47 S HN 0.220 nan 8.310 nan 0.000 0.503 48 K N 0.285 120.483 120.400 -0.338 0.000 2.098 48 K HA 0.090 4.009 4.320 -0.669 0.000 0.203 48 K C -0.584 175.542 176.600 -0.790 0.000 1.051 48 K CA 1.101 56.975 56.287 -0.688 0.000 0.957 48 K CB 0.019 31.865 32.500 -1.090 0.000 0.738 48 K HN 0.613 nan 8.250 nan 0.000 0.447 49 Y N -0.593 119.584 120.300 -0.204 0.000 2.462 49 Y HA 0.525 4.672 4.550 -0.672 0.000 0.346 49 Y C -0.397 175.425 175.900 -0.130 0.000 0.976 49 Y CA -1.353 56.534 58.100 -0.354 0.000 1.044 49 Y CB 1.975 39.978 38.460 -0.761 0.000 1.230 49 Y HN -0.102 nan 8.280 nan 0.000 0.455 50 A N 1.749 124.622 122.820 0.089 0.000 2.401 50 A HA 0.911 4.830 4.320 -0.669 0.000 0.310 50 A C -1.712 175.947 177.584 0.125 0.000 1.075 50 A CA -0.820 51.290 52.037 0.122 0.000 0.746 50 A CB 1.509 20.597 19.000 0.148 0.000 1.277 50 A HN 0.531 nan 8.150 nan 0.000 0.425 51 V N 2.975 122.942 119.914 0.088 0.000 2.623 51 V HA 0.447 4.166 4.120 -0.669 0.000 0.304 51 V C -0.307 175.809 176.094 0.037 0.000 1.054 51 V CA -0.344 62.031 62.300 0.124 0.000 0.882 51 V CB 1.821 33.756 31.823 0.187 0.000 1.002 51 V HN 0.994 nan 8.190 nan 0.000 0.424 52 M N 6.422 126.063 119.600 0.068 0.000 2.264 52 M HA 0.751 4.830 4.480 -0.669 0.000 0.352 52 M C -0.842 175.498 176.300 0.068 0.000 1.173 52 M CA -0.268 55.073 55.300 0.068 0.000 1.075 52 M CB 1.379 34.080 32.600 0.167 0.000 1.621 52 M HN 0.643 nan 8.290 nan 0.000 0.457 53 V N 1.225 121.168 119.914 0.048 0.000 3.156 53 V HA 0.572 4.291 4.120 -0.669 0.000 0.311 53 V C 0.661 176.775 176.094 0.033 0.000 1.208 53 V CA -0.075 62.247 62.300 0.035 0.000 1.063 53 V CB 0.996 32.831 31.823 0.020 0.000 1.098 53 V HN 0.952 nan 8.190 nan 0.000 0.452 54 S N 0.181 115.892 115.700 0.019 0.000 2.419 54 S HA 0.022 4.090 4.470 -0.669 0.000 0.233 54 S C 0.822 175.440 174.600 0.030 0.000 1.016 54 S CA 1.075 59.288 58.200 0.022 0.000 0.974 54 S CB -0.642 62.561 63.200 0.006 0.000 0.786 54 S HN 2.319 nan 8.310 nan 0.000 0.492 55 S N -2.371 113.340 115.700 0.018 0.000 2.611 55 S HA 0.644 4.712 4.470 -0.669 0.000 0.268 55 S C 0.892 175.501 174.600 0.015 0.000 1.156 55 S CA -0.418 57.795 58.200 0.022 0.000 0.817 55 S CB 0.674 63.867 63.200 -0.011 0.000 1.122 55 S HN 0.352 nan 8.310 nan 0.000 0.466 56 G N 1.314 110.124 108.800 0.016 0.000 2.442 56 G HA2 -0.115 3.444 3.960 -0.669 0.000 0.219 56 G HA3 -0.115 3.444 3.960 -0.669 0.000 0.219 56 G C 1.282 176.171 174.900 -0.019 0.000 1.141 56 G CA 1.293 46.396 45.100 0.005 0.000 0.763 56 G HN 0.819 nan 8.290 nan 0.000 0.554 57 S N 0.653 116.340 115.700 -0.022 0.000 2.353 57 S HA -0.188 3.881 4.470 -0.669 0.000 0.222 57 S C 2.705 177.290 174.600 -0.025 0.000 1.035 57 S CA 2.134 60.335 58.200 0.001 0.000 1.025 57 S CB -0.815 62.404 63.200 0.033 0.000 0.902 57 S HN 0.717 nan 8.310 nan 0.000 0.440 58 T N 0.877 115.406 114.554 -0.041 0.000 2.915 58 T HA 0.122 4.071 4.350 -0.669 0.000 0.269 58 T C 1.825 176.490 174.700 -0.057 0.000 1.071 58 T CA 0.971 63.024 62.100 -0.078 0.000 1.132 58 T CB -0.454 68.356 68.868 -0.095 0.000 0.878 58 T HN 0.355 nan 8.240 nan 0.000 0.479 59 A N 2.319 125.124 122.820 -0.026 0.000 1.969 59 A HA -0.069 3.850 4.320 -0.669 0.000 0.218 59 A C 2.347 179.915 177.584 -0.026 0.000 1.169 59 A CA 1.432 53.464 52.037 -0.008 0.000 0.635 59 A CB -0.672 18.337 19.000 0.014 0.000 0.810 59 A HN 0.481 nan 8.150 nan 0.000 0.445 60 N N -0.303 118.371 118.700 -0.043 0.000 2.171 60 N HA -0.081 4.258 4.740 -0.669 0.000 0.184 60 N C 1.547 177.018 175.510 -0.065 0.000 1.021 60 N CA 1.134 54.148 53.050 -0.060 0.000 0.854 60 N CB -0.526 37.920 38.487 -0.069 0.000 0.994 60 N HN 0.384 nan 8.380 nan 0.000 0.426 61 L N 0.721 121.903 121.223 -0.067 0.000 1.989 61 L HA -0.086 3.853 4.340 -0.669 0.000 0.211 61 L C 1.779 178.596 176.870 -0.088 0.000 1.071 61 L CA 1.518 56.306 54.840 -0.086 0.000 0.749 61 L CB -0.979 40.974 42.059 -0.178 0.000 0.890 61 L HN 0.047 nan 8.230 nan 0.000 0.431 62 L N -1.143 120.050 121.223 -0.050 0.000 2.046 62 L HA -0.194 3.745 4.340 -0.669 0.000 0.208 62 L C 2.640 179.498 176.870 -0.019 0.000 1.077 62 L CA 2.110 56.957 54.840 0.012 0.000 0.747 62 L CB -0.742 41.343 42.059 0.042 0.000 0.896 62 L HN 0.385 nan 8.230 nan 0.000 0.432 63 M N -1.661 117.919 119.600 -0.033 0.000 2.144 63 M HA -0.275 3.804 4.480 -0.669 0.000 0.260 63 M C 1.953 178.208 176.300 -0.076 0.000 1.067 63 M CA 1.795 57.074 55.300 -0.034 0.000 1.095 63 M CB 0.017 32.591 32.600 -0.043 0.000 1.365 63 M HN 0.189 nan 8.290 nan 0.000 0.406 64 I N 0.122 120.603 120.570 -0.147 0.000 2.270 64 I HA -0.038 3.730 4.170 -0.669 0.000 0.239 64 I C 2.602 178.464 176.117 -0.425 0.000 1.080 64 I CA 1.360 62.521 61.300 -0.233 0.000 1.383 64 I CB -1.358 36.472 38.000 -0.283 0.000 1.097 64 I HN 0.276 nan 8.210 nan 0.000 0.420 65 A N 0.752 123.130 122.820 -0.737 0.000 1.954 65 A HA -0.334 3.584 4.320 -0.669 0.000 0.222 65 A C 2.513 179.842 177.584 -0.425 0.000 1.199 65 A CA 2.776 54.296 52.037 -0.862 0.000 0.657 65 A CB -1.351 17.577 19.000 -0.120 0.000 0.823 65 A HN 0.470 nan 8.150 nan 0.000 0.463 66 A N -0.205 122.537 122.820 -0.129 0.000 1.892 66 A HA -0.141 3.778 4.320 -0.669 0.000 0.218 66 A C 1.968 179.526 177.584 -0.043 0.000 1.188 66 A CA 1.674 53.715 52.037 0.007 0.000 0.631 66 A CB -0.800 18.239 19.000 0.064 0.000 0.822 66 A HN 0.604 nan 8.150 nan 0.000 0.447 67 L N -1.790 119.417 121.223 -0.027 0.000 2.642 67 L HA -0.099 3.839 4.340 -0.669 0.000 0.236 67 L C 1.557 178.354 176.870 -0.121 0.000 1.169 67 L CA 0.457 55.270 54.840 -0.044 0.000 0.851 67 L CB -0.506 41.521 42.059 -0.053 0.000 0.968 67 L HN 0.346 nan 8.230 nan 0.000 0.453 68 F N -1.766 117.920 119.950 -0.440 0.000 2.678 68 F HA 0.129 4.255 4.527 -0.669 0.000 0.291 68 F C 1.496 177.053 175.800 -0.406 0.000 1.123 68 F CA 0.142 57.857 58.000 -0.475 0.000 1.395 68 F CB 0.101 38.703 39.000 -0.664 0.000 1.121 68 F HN -0.057 nan 8.300 nan 0.000 0.592 69 F N -0.139 119.927 119.950 0.193 0.000 2.727 69 F HA 0.165 4.290 4.527 -0.670 0.000 0.302 69 F C 1.254 177.096 175.800 0.070 0.000 1.097 69 F CA -0.682 57.387 58.000 0.116 0.000 1.330 69 F CB -1.795 37.263 39.000 0.097 0.000 1.084 69 F HN -0.275 nan 8.300 nan 0.000 0.578 70 T N -1.900 112.739 114.554 0.142 0.000 2.940 70 T HA 0.038 3.987 4.350 -0.669 0.000 0.309 70 T C 1.236 175.986 174.700 0.083 0.000 1.056 70 T CA -0.452 61.702 62.100 0.089 0.000 1.137 70 T CB 1.026 69.912 68.868 0.030 0.000 0.976 70 T HN 0.171 nan 8.240 nan 0.000 0.547 71 K N 1.216 121.659 120.400 0.071 0.000 2.089 71 K HA -0.162 3.757 4.320 -0.669 0.000 0.210 71 K C 1.151 177.778 176.600 0.044 0.000 1.048 71 K CA 1.612 57.936 56.287 0.061 0.000 0.926 71 K CB -0.106 32.423 32.500 0.048 0.000 0.714 71 K HN 0.672 nan 8.250 nan 0.000 0.448 72 K N 1.230 121.646 120.400 0.026 0.000 2.419 72 K HA 0.194 4.113 4.320 -0.669 0.000 0.244 72 K C -2.725 173.868 176.600 -0.011 0.000 1.045 72 K CA -2.503 53.788 56.287 0.008 0.000 1.004 72 K CB 1.119 33.620 32.500 0.001 0.000 1.376 72 K HN -0.241 nan 8.250 nan 0.000 0.460 73 P HA -0.089 nan 4.420 nan 0.000 0.261 73 P C -0.281 176.947 177.300 -0.119 0.000 1.165 73 P CA 0.281 63.336 63.100 -0.074 0.000 0.759 73 P CB 0.619 32.263 31.700 -0.092 0.000 0.772 74 R N 2.066 122.477 120.500 -0.148 0.000 2.210 74 R HA 0.207 4.145 4.340 -0.669 0.000 0.203 74 R C 0.611 176.778 176.300 -0.222 0.000 1.010 74 R CA 0.496 56.508 56.100 -0.145 0.000 1.008 74 R CB -0.026 30.218 30.300 -0.093 0.000 0.923 74 R HN 0.425 nan 8.270 nan 0.000 0.469 75 L N 0.798 121.777 121.223 -0.405 0.000 2.327 75 L HA 0.458 4.397 4.340 -0.669 0.000 0.258 75 L C -0.990 175.340 176.870 -0.899 0.000 1.024 75 L CA -1.091 53.403 54.840 -0.577 0.000 0.825 75 L CB 2.421 44.105 42.059 -0.625 0.000 1.386 75 L HN -0.046 nan 8.230 nan 0.000 0.417 76 K N -0.105 119.892 120.400 -0.671 0.000 2.556 76 K HA 0.509 4.427 4.320 -0.669 0.000 0.274 76 K C -1.548 174.983 176.600 -0.116 0.000 0.966 76 K CA -1.177 54.847 56.287 -0.438 0.000 0.865 76 K CB 1.762 34.150 32.500 -0.187 0.000 1.444 76 K HN 0.225 nan 8.250 nan 0.000 0.433 77 K N 0.403 120.888 120.400 0.142 0.000 2.527 77 K HA 0.170 4.088 4.320 -0.669 0.000 0.278 77 K C 0.914 177.571 176.600 0.094 0.000 0.981 77 K CA 1.697 58.103 56.287 0.198 0.000 1.009 77 K CB 0.173 32.786 32.500 0.189 0.000 0.895 77 K HN 0.915 nan 8.250 nan 0.000 0.493 78 G N 1.800 110.660 108.800 0.100 0.000 2.217 78 G HA2 -0.236 3.323 3.960 -0.669 0.000 0.246 78 G HA3 -0.236 3.323 3.960 -0.669 0.000 0.246 78 G C -0.272 174.656 174.900 0.047 0.000 0.990 78 G CA 0.015 45.155 45.100 0.067 0.000 0.627 78 G HN 0.663 nan 8.290 nan 0.000 0.522 79 D N 1.118 121.538 120.400 0.033 0.000 2.449 79 D HA 0.369 4.607 4.640 -0.669 0.000 0.236 79 D C 0.581 176.894 176.300 0.022 0.000 1.149 79 D CA 0.278 54.280 54.000 0.002 0.000 0.878 79 D CB 0.668 41.438 40.800 -0.050 0.000 1.198 79 D HN 0.469 nan 8.370 nan 0.000 0.446 80 E N 1.380 121.584 120.200 0.007 0.000 2.200 80 E HA 0.372 4.320 4.350 -0.669 0.000 0.283 80 E C -0.816 175.782 176.600 -0.003 0.000 1.015 80 E CA -0.493 55.914 56.400 0.011 0.000 0.819 80 E CB 0.839 30.543 29.700 0.007 0.000 1.081 80 E HN 0.426 nan 8.360 nan 0.000 0.397 81 I N 4.655 125.224 120.570 -0.003 0.000 2.498 81 I HA 0.388 4.156 4.170 -0.669 0.000 0.290 81 I C -1.269 174.816 176.117 -0.053 0.000 1.032 81 I CA -0.887 60.400 61.300 -0.023 0.000 1.073 81 I CB 1.238 39.232 38.000 -0.010 0.000 1.251 81 I HN 0.509 nan 8.210 nan 0.000 0.426 82 I N 7.696 128.230 120.570 -0.060 0.000 2.440 82 I HA 0.506 4.274 4.170 -0.669 0.000 0.294 82 I C -0.325 175.734 176.117 -0.096 0.000 0.995 82 I CA -0.256 60.995 61.300 -0.081 0.000 1.306 82 I CB 1.710 39.669 38.000 -0.068 0.000 1.407 82 I HN 0.493 nan 8.210 nan 0.000 0.501 83 V N 3.710 123.547 119.914 -0.130 0.000 3.188 83 V HA 0.742 4.461 4.120 -0.669 0.000 0.305 83 V C -2.941 173.152 176.094 -0.001 0.000 1.232 83 V CA -2.095 60.153 62.300 -0.088 0.000 1.043 83 V CB 1.900 33.653 31.823 -0.116 0.000 1.068 83 V HN 0.453 nan 8.190 nan 0.000 0.439 84 P HA 0.483 nan 4.420 nan 0.000 0.287 84 P C 0.312 177.792 177.300 0.299 0.000 1.270 84 P CA -0.209 62.975 63.100 0.140 0.000 0.844 84 P CB 1.929 33.660 31.700 0.051 0.000 1.068 85 A N 1.991 124.964 122.820 0.255 0.000 2.172 85 A HA 0.087 4.006 4.320 -0.669 0.000 0.216 85 A C 0.696 178.411 177.584 0.218 0.000 1.154 85 A CA 1.086 53.255 52.037 0.219 0.000 0.701 85 A CB -0.488 18.569 19.000 0.095 0.000 0.789 85 A HN 0.400 nan 8.150 nan 0.000 0.465 86 V N -0.082 119.953 119.914 0.202 0.000 2.443 86 V HA 0.674 4.392 4.120 -0.669 0.000 0.293 86 V C -0.289 175.871 176.094 0.111 0.000 1.021 86 V CA 0.008 62.406 62.300 0.163 0.000 0.848 86 V CB 0.942 32.814 31.823 0.082 0.000 0.998 86 V HN 0.333 nan 8.190 nan 0.000 0.424 87 S N 3.807 119.575 115.700 0.113 0.000 2.686 87 S HA 0.295 4.363 4.470 -0.669 0.000 0.273 87 S C -1.751 172.808 174.600 -0.069 0.000 1.060 87 S CA -0.679 57.475 58.200 -0.076 0.000 0.845 87 S CB 0.913 63.916 63.200 -0.328 0.000 1.086 87 S HN 0.799 nan 8.310 nan 0.000 0.461 88 W N 2.973 124.091 121.300 -0.303 0.000 2.170 88 W HA 0.154 4.414 4.660 -0.668 0.000 0.342 88 W C 1.664 177.953 176.519 -0.384 0.000 1.294 88 W CA 0.874 58.066 57.345 -0.254 0.000 1.246 88 W CB 0.882 30.197 29.460 -0.243 0.000 1.156 88 W HN 1.047 nan 8.180 nan 0.000 0.572 89 S N 1.442 116.368 115.700 -1.289 0.000 2.378 89 S HA -0.335 3.734 4.470 -0.669 0.000 0.229 89 S C 1.713 175.684 174.600 -1.048 0.000 1.052 89 S CA 2.515 60.082 58.200 -1.055 0.000 1.084 89 S CB -1.294 61.304 63.200 -1.004 0.000 0.950 89 S HN 0.688 nan 8.310 nan 0.000 0.440 90 T N -2.107 112.093 114.554 -0.590 0.000 3.228 90 T HA 0.088 4.036 4.350 -0.669 0.000 0.261 90 T C 1.357 175.913 174.700 -0.241 0.000 1.171 90 T CA 1.180 63.157 62.100 -0.206 0.000 1.056 90 T CB -0.874 68.085 68.868 0.152 0.000 0.938 90 T HN 0.469 nan 8.240 nan 0.000 0.539 91 T N 0.684 114.933 114.554 -0.508 0.000 2.937 91 T HA 0.114 4.062 4.350 -0.669 0.000 0.260 91 T C 1.020 175.406 174.700 -0.523 0.000 1.051 91 T CA 0.792 62.554 62.100 -0.563 0.000 1.141 91 T CB -0.225 68.067 68.868 -0.960 0.000 0.879 91 T HN 0.596 nan 8.240 nan 0.000 0.459 92 Y N -0.262 119.806 120.300 -0.387 0.000 2.262 92 Y HA 0.132 4.281 4.550 -0.668 0.000 0.295 92 Y C 2.206 178.166 175.900 0.100 0.000 1.121 92 Y CA -0.313 57.646 58.100 -0.236 0.000 1.144 92 Y CB -1.073 37.091 38.460 -0.495 0.000 1.043 92 Y HN 0.083 nan 8.280 nan 0.000 0.528 93 Y N 0.009 120.454 120.300 0.241 0.000 2.073 93 Y HA -0.248 3.900 4.550 -0.670 0.000 0.270 93 Y C -0.418 175.515 175.900 0.054 0.000 1.226 93 Y CA 1.330 59.510 58.100 0.134 0.000 1.117 93 Y CB -2.589 35.901 38.460 0.051 0.000 0.939 93 Y HN 0.158 nan 8.280 nan 0.000 0.504 94 P HA -0.164 nan 4.420 nan 0.000 0.218 94 P C 1.657 179.071 177.300 0.190 0.000 1.146 94 P CA 1.619 64.820 63.100 0.167 0.000 0.813 94 P CB -0.217 31.522 31.700 0.065 0.000 0.778 95 L N -1.025 120.300 121.223 0.170 0.000 2.109 95 L HA -0.137 3.801 4.340 -0.669 0.000 0.207 95 L C 2.679 179.639 176.870 0.151 0.000 1.086 95 L CA 1.271 56.215 54.840 0.174 0.000 0.760 95 L CB -1.089 41.080 42.059 0.183 0.000 0.910 95 L HN 0.013 nan 8.230 nan 0.000 0.437 96 Q N 0.662 120.499 119.800 0.062 0.000 2.172 96 Q HA -0.185 3.753 4.340 -0.669 0.000 0.200 96 Q C 2.041 177.965 176.000 -0.128 0.000 0.964 96 Q CA 1.493 57.185 55.803 -0.185 0.000 0.855 96 Q CB 0.102 28.311 28.738 -0.881 0.000 0.918 96 Q HN 0.558 nan 8.270 nan 0.000 0.444 97 Q N -1.142 118.623 119.800 -0.059 0.000 2.230 97 Q HA -0.102 3.836 4.340 -0.669 0.000 0.202 97 Q C 0.657 176.493 176.000 -0.273 0.000 0.963 97 Q CA 0.997 56.721 55.803 -0.131 0.000 0.866 97 Q CB 0.147 28.841 28.738 -0.073 0.000 0.931 97 Q HN 0.355 nan 8.270 nan 0.000 0.452 98 Y N -0.704 119.522 120.300 -0.123 0.000 2.493 98 Y HA 0.250 4.399 4.550 -0.669 0.000 0.275 98 Y C 1.160 177.039 175.900 -0.035 0.000 1.183 98 Y CA 0.174 58.151 58.100 -0.205 0.000 1.258 98 Y CB 0.634 38.854 38.460 -0.401 0.000 1.108 98 Y HN 0.116 nan 8.280 nan 0.000 0.521 99 G N 1.100 109.933 108.800 0.055 0.000 2.305 99 G HA2 -0.306 3.253 3.960 -0.669 0.000 0.287 99 G HA3 -0.306 3.253 3.960 -0.669 0.000 0.287 99 G C -0.109 174.886 174.900 0.159 0.000 1.036 99 G CA 0.158 45.311 45.100 0.088 0.000 0.887 99 G HN 0.303 nan 8.290 nan 0.000 0.505 100 L N -1.205 120.130 121.223 0.186 0.000 2.416 100 L HA 0.674 4.612 4.340 -0.669 0.000 0.262 100 L C 0.995 177.955 176.870 0.150 0.000 1.093 100 L CA -1.181 53.765 54.840 0.176 0.000 0.801 100 L CB 1.051 43.221 42.059 0.186 0.000 1.191 100 L HN 0.285 nan 8.230 nan 0.000 0.459 101 R N 0.993 121.563 120.500 0.118 0.000 2.207 101 R HA 0.500 4.439 4.340 -0.669 0.000 0.334 101 R C -1.567 174.792 176.300 0.099 0.000 1.013 101 R CA -0.440 55.731 56.100 0.119 0.000 0.858 101 R CB 0.900 31.250 30.300 0.084 0.000 1.094 101 R HN 0.374 nan 8.270 nan 0.000 0.457 102 V N 4.935 124.931 119.914 0.136 0.000 2.465 102 V HA 0.296 4.015 4.120 -0.669 0.000 0.279 102 V C 0.037 176.124 176.094 -0.011 0.000 1.045 102 V CA -0.554 61.748 62.300 0.004 0.000 0.938 102 V CB 1.238 32.994 31.823 -0.112 0.000 0.986 102 V HN 0.751 nan 8.190 nan 0.000 0.467 103 K N 4.516 124.863 120.400 -0.090 0.000 2.367 103 K HA 0.510 4.429 4.320 -0.669 0.000 0.263 103 K C -1.218 175.354 176.600 -0.046 0.000 1.000 103 K CA -0.484 55.810 56.287 0.012 0.000 0.891 103 K CB 0.697 33.216 32.500 0.031 0.000 1.117 103 K HN 0.445 nan 8.250 nan 0.000 0.443 104 F N 2.713 122.716 119.950 0.088 0.000 2.389 104 F HA 0.345 4.470 4.527 -0.669 0.000 0.337 104 F C 0.097 175.938 175.800 0.067 0.000 1.112 104 F CA -0.416 57.614 58.000 0.051 0.000 1.192 104 F CB 1.541 40.561 39.000 0.033 0.000 1.185 104 F HN 0.080 nan 8.300 nan 0.000 0.552 105 V N 2.287 122.346 119.914 0.241 0.000 2.569 105 V HA 0.141 3.860 4.120 -0.669 0.000 0.301 105 V C -0.680 175.492 176.094 0.129 0.000 1.044 105 V CA -1.048 61.343 62.300 0.151 0.000 0.874 105 V CB 1.730 33.572 31.823 0.032 0.000 1.002 105 V HN 0.651 nan 8.190 nan 0.000 0.424 106 D N 3.252 123.726 120.400 0.125 0.000 2.548 106 D HA 0.085 4.324 4.640 -0.669 0.000 0.231 106 D C 0.224 176.559 176.300 0.057 0.000 1.142 106 D CA 0.384 54.435 54.000 0.086 0.000 0.866 106 D CB 0.658 41.505 40.800 0.078 0.000 1.190 106 D HN 0.502 nan 8.370 nan 0.000 0.469 107 I N -0.235 120.364 120.570 0.048 0.000 2.970 107 I HA 0.325 4.093 4.170 -0.669 0.000 0.310 107 I C 0.382 176.509 176.117 0.016 0.000 1.010 107 I CA -0.746 60.567 61.300 0.023 0.000 1.228 107 I CB 0.579 38.596 38.000 0.028 0.000 1.433 107 I HN 0.158 nan 8.210 nan 0.000 0.573 108 D N 2.131 122.529 120.400 -0.004 0.000 2.249 108 D HA 0.131 4.370 4.640 -0.669 0.000 0.246 108 D C 0.593 176.900 176.300 0.012 0.000 1.114 108 D CA -0.331 53.667 54.000 -0.003 0.000 0.854 108 D CB 1.476 42.262 40.800 -0.023 0.000 1.132 108 D HN 0.687 nan 8.370 nan 0.000 0.461 109 I N 4.252 124.836 120.570 0.022 0.000 2.700 109 I HA -0.212 3.557 4.170 -0.669 0.000 0.261 109 I C 1.573 177.719 176.117 0.048 0.000 1.219 109 I CA 0.902 62.227 61.300 0.042 0.000 1.463 109 I CB -0.051 37.969 38.000 0.033 0.000 1.092 109 I HN 0.389 nan 8.210 nan 0.000 0.452 110 N N -0.769 117.951 118.700 0.034 0.000 2.349 110 N HA -0.035 4.304 4.740 -0.669 0.000 0.180 110 N C 1.800 177.334 175.510 0.040 0.000 1.024 110 N CA 1.821 54.899 53.050 0.046 0.000 0.869 110 N CB -0.305 38.205 38.487 0.039 0.000 1.022 110 N HN 0.433 nan 8.380 nan 0.000 0.433 111 T N -0.893 113.666 114.554 0.009 0.000 3.067 111 T HA 0.235 4.184 4.350 -0.669 0.000 0.257 111 T C 1.252 175.933 174.700 -0.032 0.000 1.105 111 T CA 0.091 62.179 62.100 -0.019 0.000 1.104 111 T CB 0.143 68.978 68.868 -0.054 0.000 0.925 111 T HN 0.208 nan 8.240 nan 0.000 0.498 112 L N -0.845 120.371 121.223 -0.012 0.000 5.081 112 L HA -0.186 3.752 4.340 -0.669 0.000 0.423 112 L C 0.039 176.885 176.870 -0.040 0.000 1.019 112 L CA 0.460 55.294 54.840 -0.010 0.000 1.223 112 L CB -1.997 40.058 42.059 -0.007 0.000 1.940 112 L HN 0.385 nan 8.230 nan 0.000 0.675 113 N N 0.172 118.831 118.700 -0.068 0.000 2.566 113 N HA 0.450 4.789 4.740 -0.669 0.000 0.299 113 N C 0.022 175.486 175.510 -0.078 0.000 1.277 113 N CA -0.534 52.457 53.050 -0.098 0.000 0.965 113 N CB 0.930 39.320 38.487 -0.161 0.000 1.142 113 N HN 0.149 nan 8.380 nan 0.000 0.596 114 I N 0.959 121.470 120.570 -0.099 0.000 2.618 114 I HA -0.085 3.684 4.170 -0.669 0.000 0.284 114 I C -0.072 175.999 176.117 -0.077 0.000 1.146 114 I CA -0.126 61.131 61.300 -0.072 0.000 1.425 114 I CB 0.288 38.237 38.000 -0.084 0.000 1.383 114 I HN 0.373 nan 8.210 nan 0.000 0.562 115 D N 7.267 127.642 120.400 -0.041 0.000 2.412 115 D HA -0.002 4.236 4.640 -0.669 0.000 0.257 115 D C 1.207 177.472 176.300 -0.058 0.000 1.217 115 D CA -0.101 53.876 54.000 -0.038 0.000 0.897 115 D CB 0.745 41.543 40.800 -0.005 0.000 1.132 115 D HN 0.316 nan 8.370 nan 0.000 0.493 116 I N 3.570 124.098 120.570 -0.071 0.000 2.179 116 I HA -0.196 3.573 4.170 -0.669 0.000 0.242 116 I C 2.033 178.117 176.117 -0.056 0.000 1.088 116 I CA 1.153 62.406 61.300 -0.079 0.000 1.357 116 I CB -0.783 37.167 38.000 -0.083 0.000 1.051 116 I HN 0.528 nan 8.210 nan 0.000 0.409 117 E N 0.616 120.796 120.200 -0.032 0.000 2.051 117 E HA -0.135 3.813 4.350 -0.669 0.000 0.192 117 E C 2.404 178.997 176.600 -0.011 0.000 0.991 117 E CA 1.167 57.558 56.400 -0.015 0.000 0.799 117 E CB -0.462 29.239 29.700 0.002 0.000 0.748 117 E HN 0.311 nan 8.360 nan 0.000 0.449 118 S N 1.088 116.788 115.700 0.001 0.000 2.353 118 S HA -0.170 3.899 4.470 -0.669 0.000 0.222 118 S C 1.943 176.452 174.600 -0.151 0.000 1.035 118 S CA 1.159 59.367 58.200 0.013 0.000 1.025 118 S CB -0.410 62.823 63.200 0.054 0.000 0.902 118 S HN 0.163 nan 8.310 nan 0.000 0.440 119 L N 2.357 123.503 121.223 -0.128 0.000 1.944 119 L HA -0.214 3.725 4.340 -0.669 0.000 0.218 119 L C 2.282 179.060 176.870 -0.154 0.000 1.075 119 L CA 2.598 57.342 54.840 -0.159 0.000 0.767 119 L CB -0.801 41.188 42.059 -0.118 0.000 0.890 119 L HN 0.327 nan 8.230 nan 0.000 0.434 120 K N -0.677 119.664 120.400 -0.099 0.000 2.163 120 K HA -0.323 3.596 4.320 -0.669 0.000 0.210 120 K C 1.966 178.523 176.600 -0.072 0.000 1.048 120 K CA 2.435 58.679 56.287 -0.071 0.000 0.928 120 K CB -0.354 32.120 32.500 -0.043 0.000 0.716 120 K HN 0.537 nan 8.250 nan 0.000 0.459 121 E N -1.145 119.001 120.200 -0.089 0.000 2.371 121 E HA 0.082 4.030 4.350 -0.669 0.000 0.194 121 E C 1.284 177.813 176.600 -0.118 0.000 1.012 121 E CA 0.652 57.027 56.400 -0.042 0.000 0.860 121 E CB 0.261 30.008 29.700 0.079 0.000 0.811 121 E HN 0.505 nan 8.360 nan 0.000 0.502 122 A N -0.169 122.430 122.820 -0.369 0.000 2.220 122 A HA 0.179 4.097 4.320 -0.669 0.000 0.211 122 A C 0.563 178.057 177.584 -0.151 0.000 1.176 122 A CA -0.152 51.643 52.037 -0.404 0.000 0.834 122 A CB 0.568 19.132 19.000 -0.725 0.000 0.868 122 A HN 0.048 nan 8.150 nan 0.000 0.488 123 V N 1.484 121.327 119.914 -0.119 0.000 2.498 123 V HA 0.460 4.178 4.120 -0.669 0.000 0.279 123 V C 0.380 176.452 176.094 -0.036 0.000 1.048 123 V CA 0.275 62.534 62.300 -0.067 0.000 0.967 123 V CB 1.068 32.853 31.823 -0.064 0.000 0.988 123 V HN 0.498 nan 8.190 nan 0.000 0.473 124 T N 1.995 116.536 114.554 -0.022 0.000 2.591 124 T HA 0.264 4.213 4.350 -0.669 0.000 0.274 124 T C 0.553 175.248 174.700 -0.008 0.000 0.945 124 T CA -0.570 61.525 62.100 -0.008 0.000 1.087 124 T CB 0.924 69.793 68.868 0.002 0.000 1.416 124 T HN 0.522 nan 8.240 nan 0.000 0.514 125 D N 1.523 121.921 120.400 -0.003 0.000 2.097 125 D HA -0.102 4.137 4.640 -0.669 0.000 0.195 125 D C 2.326 178.622 176.300 -0.007 0.000 0.989 125 D CA 1.893 55.891 54.000 -0.004 0.000 0.827 125 D CB -0.477 40.322 40.800 -0.001 0.000 0.966 125 D HN 0.515 nan 8.370 nan 0.000 0.456 126 S N -0.297 115.400 115.700 -0.004 0.000 2.428 126 S HA -0.063 4.006 4.470 -0.669 0.000 0.230 126 S C 1.130 175.724 174.600 -0.010 0.000 1.014 126 S CA 0.369 58.566 58.200 -0.005 0.000 0.957 126 S CB -0.690 62.511 63.200 0.002 0.000 0.784 126 S HN -0.010 nan 8.310 nan 0.000 0.499 127 T N 2.945 117.492 114.554 -0.012 0.000 2.758 127 T HA 0.174 4.123 4.350 -0.669 0.000 0.281 127 T C 0.737 175.423 174.700 -0.022 0.000 0.963 127 T CA 0.163 62.252 62.100 -0.018 0.000 1.201 127 T CB 0.628 69.481 68.868 -0.024 0.000 0.906 127 T HN 0.174 nan 8.240 nan 0.000 0.528 128 K N 1.869 122.253 120.400 -0.026 0.000 2.323 128 K HA 0.474 4.393 4.320 -0.669 0.000 0.197 128 K C 0.488 177.066 176.600 -0.036 0.000 1.043 128 K CA 0.148 56.413 56.287 -0.035 0.000 0.997 128 K CB 0.598 33.069 32.500 -0.047 0.000 0.807 128 K HN 0.737 nan 8.250 nan 0.000 0.497 129 A N -0.016 122.785 122.820 -0.032 0.000 2.604 129 A HA 0.585 4.504 4.320 -0.669 0.000 0.295 129 A C -1.546 176.019 177.584 -0.032 0.000 1.067 129 A CA -0.739 51.279 52.037 -0.030 0.000 0.683 129 A CB 1.028 20.009 19.000 -0.032 0.000 1.281 129 A HN 0.018 nan 8.150 nan 0.000 0.407 130 I N 2.133 122.686 120.570 -0.028 0.000 2.410 130 I HA 0.273 4.042 4.170 -0.669 0.000 0.286 130 I C -1.037 175.060 176.117 -0.032 0.000 1.009 130 I CA -0.607 60.673 61.300 -0.034 0.000 1.111 130 I CB 1.646 39.629 38.000 -0.029 0.000 1.262 130 I HN 0.516 nan 8.210 nan 0.000 0.443 131 L N 8.250 129.444 121.223 -0.048 0.000 2.315 131 L HA 0.329 4.268 4.340 -0.669 0.000 0.278 131 L C 0.620 177.452 176.870 -0.065 0.000 1.088 131 L CA -0.022 54.783 54.840 -0.058 0.000 0.899 131 L CB 0.315 42.330 42.059 -0.074 0.000 1.277 131 L HN 0.695 nan 8.230 nan 0.000 0.431 132 T N 1.481 116.010 114.554 -0.043 0.000 2.882 132 T HA 0.643 4.592 4.350 -0.669 0.000 0.287 132 T C -0.073 174.581 174.700 -0.077 0.000 1.014 132 T CA -0.656 61.414 62.100 -0.051 0.000 1.049 132 T CB 1.491 70.366 68.868 0.012 0.000 1.001 132 T HN 0.273 nan 8.240 nan 0.000 0.525 133 V N 2.711 122.563 119.914 -0.102 0.000 2.577 133 V HA 0.359 4.078 4.120 -0.669 0.000 0.303 133 V C -0.666 175.348 176.094 -0.133 0.000 1.042 133 V CA -1.188 61.033 62.300 -0.131 0.000 0.872 133 V CB 1.878 33.606 31.823 -0.157 0.000 0.998 133 V HN 0.910 nan 8.190 nan 0.000 0.423 134 N N 4.321 122.942 118.700 -0.132 0.000 2.439 134 N HA 0.303 4.641 4.740 -0.669 0.000 0.243 134 N C -0.588 174.820 175.510 -0.170 0.000 1.088 134 N CA -0.259 52.713 53.050 -0.131 0.000 0.940 134 N CB 1.509 39.941 38.487 -0.091 0.000 1.180 134 N HN 0.506 nan 8.380 nan 0.000 0.505 135 L N 3.896 125.019 121.223 -0.168 0.000 2.313 135 L HA 0.203 4.142 4.340 -0.669 0.000 0.282 135 L C 0.905 177.665 176.870 -0.182 0.000 1.092 135 L CA 0.142 54.874 54.840 -0.179 0.000 0.831 135 L CB 0.111 42.088 42.059 -0.137 0.000 1.159 135 L HN 0.539 nan 8.230 nan 0.000 0.442 136 L N 5.290 126.379 121.223 -0.224 0.000 3.865 136 L HA -0.298 3.640 4.340 -0.669 0.000 0.408 136 L C 1.144 177.985 176.870 -0.048 0.000 1.209 136 L CA 0.432 55.203 54.840 -0.115 0.000 0.940 136 L CB -2.353 39.690 42.059 -0.027 0.000 1.971 136 L HN 1.056 nan 8.230 nan 0.000 0.899 137 G N -1.268 107.492 108.800 -0.067 0.000 2.268 137 G HA2 -0.334 3.225 3.960 -0.669 0.000 0.240 137 G HA3 -0.334 3.225 3.960 -0.669 0.000 0.240 137 G C 0.128 174.920 174.900 -0.180 0.000 1.010 137 G CA 0.403 45.471 45.100 -0.052 0.000 0.618 137 G HN 0.465 nan 8.290 nan 0.000 0.516 138 N N 2.934 121.485 118.700 -0.249 0.000 2.420 138 N HA 0.492 4.831 4.740 -0.669 0.000 0.262 138 N C -2.075 173.348 175.510 -0.146 0.000 1.144 138 N CA -1.372 51.537 53.050 -0.235 0.000 0.952 138 N CB 1.454 39.783 38.487 -0.264 0.000 1.081 138 N HN 0.226 nan 8.380 nan 0.000 0.480 139 P HA 0.074 nan 4.420 nan 0.000 0.277 139 P C -0.629 176.511 177.300 -0.267 0.000 1.240 139 P CA -0.257 62.814 63.100 -0.048 0.000 0.798 139 P CB 0.778 32.549 31.700 0.117 0.000 0.979 140 N N 1.854 120.217 118.700 -0.560 0.000 2.508 140 N HA 0.018 4.357 4.740 -0.669 0.000 0.264 140 N C 0.413 175.088 175.510 -1.391 0.000 1.216 140 N CA -0.050 52.396 53.050 -1.006 0.000 0.943 140 N CB 0.345 38.004 38.487 -1.381 0.000 1.113 140 N HN 0.412 nan 8.380 nan 0.000 0.447 141 N N 2.347 120.477 118.700 -0.950 0.000 2.400 141 N HA -0.016 4.323 4.740 -0.669 0.000 0.267 141 N C 0.275 175.111 175.510 -1.123 0.000 1.208 141 N CA 0.107 52.585 53.050 -0.954 0.000 0.951 141 N CB -0.065 38.196 38.487 -0.377 0.000 1.227 141 N HN 0.375 nan 8.380 nan 0.000 0.488 142 F N 1.676 120.859 119.950 -1.278 0.000 2.407 142 F HA -0.008 4.118 4.527 -0.668 0.000 0.299 142 F C 1.763 177.388 175.800 -0.292 0.000 1.097 142 F CA 0.336 57.887 58.000 -0.748 0.000 1.422 142 F CB 0.139 38.480 39.000 -1.099 0.000 1.067 142 F HN 0.375 nan 8.300 nan 0.000 0.539 143 D N 0.055 120.437 120.400 -0.030 0.000 2.117 143 D HA -0.171 4.067 4.640 -0.669 0.000 0.197 143 D C 2.076 178.401 176.300 0.041 0.000 0.987 143 D CA 1.181 55.269 54.000 0.146 0.000 0.829 143 D CB -0.200 40.765 40.800 0.276 0.000 0.961 143 D HN 0.255 nan 8.370 nan 0.000 0.460 144 E N -0.269 119.904 120.200 -0.045 0.000 2.216 144 E HA -0.001 3.948 4.350 -0.669 0.000 0.192 144 E C 2.007 178.557 176.600 -0.083 0.000 0.988 144 E CA 0.386 56.751 56.400 -0.059 0.000 0.834 144 E CB 0.080 29.732 29.700 -0.081 0.000 0.772 144 E HN 0.240 nan 8.360 nan 0.000 0.479 145 I N 0.832 121.320 120.570 -0.136 0.000 2.233 145 I HA -0.215 3.553 4.170 -0.669 0.000 0.243 145 I C 1.801 177.907 176.117 -0.019 0.000 1.093 145 I CA 0.668 61.906 61.300 -0.103 0.000 1.380 145 I CB -0.379 37.539 38.000 -0.138 0.000 1.067 145 I HN 0.147 nan 8.210 nan 0.000 0.413 146 N N 1.261 119.978 118.700 0.029 0.000 2.513 146 N HA -0.156 4.183 4.740 -0.669 0.000 0.187 146 N C 1.606 177.139 175.510 0.038 0.000 1.056 146 N CA 1.043 54.129 53.050 0.060 0.000 0.907 146 N CB 0.003 38.559 38.487 0.113 0.000 0.954 146 N HN 0.476 nan 8.380 nan 0.000 0.445 147 K N 0.350 120.762 120.400 0.020 0.000 2.128 147 K HA 0.148 4.067 4.320 -0.669 0.000 0.202 147 K C 2.013 178.615 176.600 0.003 0.000 1.050 147 K CA 0.299 56.596 56.287 0.016 0.000 0.966 147 K CB 0.133 32.642 32.500 0.016 0.000 0.759 147 K HN 0.097 nan 8.250 nan 0.000 0.454 148 I N 1.178 121.741 120.570 -0.012 0.000 2.335 148 I HA -0.284 3.484 4.170 -0.669 0.000 0.251 148 I C 2.051 178.160 176.117 -0.014 0.000 1.129 148 I CA 1.286 62.573 61.300 -0.020 0.000 1.402 148 I CB -0.199 37.778 38.000 -0.040 0.000 1.069 148 I HN 0.099 nan 8.210 nan 0.000 0.424 149 I N 0.421 120.987 120.570 -0.005 0.000 2.296 149 I HA -0.017 3.752 4.170 -0.669 0.000 0.242 149 I C 1.629 177.749 176.117 0.006 0.000 1.087 149 I CA 0.370 61.670 61.300 -0.000 0.000 1.393 149 I CB -0.753 37.252 38.000 0.009 0.000 1.093 149 I HN 0.151 nan 8.210 nan 0.000 0.421 150 G N 1.235 110.043 108.800 0.013 0.000 2.721 150 G HA2 0.100 3.659 3.960 -0.669 0.000 0.291 150 G HA3 0.100 3.659 3.960 -0.669 0.000 0.291 150 G C 0.490 175.397 174.900 0.010 0.000 0.451 150 G CA 0.679 45.789 45.100 0.016 0.000 1.150 150 G HN 0.563 nan 8.290 nan 0.000 0.217 151 G N 3.337 112.143 108.800 0.010 0.000 4.904 151 G HA2 0.437 3.996 3.960 -0.669 0.000 0.265 151 G HA3 0.437 3.996 3.960 -0.669 0.000 0.265 151 G C 0.497 175.402 174.900 0.007 0.000 1.227 151 G CA -0.787 44.321 45.100 0.012 0.000 0.926 151 G HN 0.722 nan 8.290 nan 0.000 0.581 152 R N 0.064 120.566 120.500 0.004 0.000 2.863 152 R HA 0.191 4.130 4.340 -0.669 0.000 0.273 152 R C 0.099 176.398 176.300 -0.002 0.000 1.057 152 R CA -0.324 55.776 56.100 -0.001 0.000 1.191 152 R CB 0.667 30.964 30.300 -0.004 0.000 1.104 152 R HN 0.138 nan 8.270 nan 0.000 0.519 153 D N 1.443 121.840 120.400 -0.006 0.000 2.688 153 D HA 0.097 4.335 4.640 -0.669 0.000 0.228 153 D C -0.787 175.505 176.300 -0.014 0.000 1.116 153 D CA 0.123 54.118 54.000 -0.009 0.000 1.023 153 D CB -0.335 40.457 40.800 -0.012 0.000 1.100 153 D HN 0.273 nan 8.370 nan 0.000 0.487 154 I N 3.145 123.708 120.570 -0.011 0.000 2.382 154 I HA 0.261 4.029 4.170 -0.669 0.000 0.286 154 I C 0.383 176.493 176.117 -0.012 0.000 1.002 154 I CA -1.128 60.164 61.300 -0.014 0.000 1.135 154 I CB 1.560 39.553 38.000 -0.013 0.000 1.288 154 I HN -0.009 nan 8.210 nan 0.000 0.448 155 I N 6.302 126.860 120.570 -0.019 0.000 2.710 155 I HA -0.017 3.752 4.170 -0.669 0.000 0.286 155 I C -0.203 175.910 176.117 -0.007 0.000 1.181 155 I CA 0.153 61.444 61.300 -0.015 0.000 1.430 155 I CB 0.199 38.185 38.000 -0.024 0.000 1.367 155 I HN 0.348 nan 8.210 nan 0.000 0.577 156 L N 8.075 129.300 121.223 0.004 0.000 2.325 156 L HA 0.687 4.625 4.340 -0.669 0.000 0.281 156 L C -0.888 175.985 176.870 0.005 0.000 1.004 156 L CA -0.156 54.694 54.840 0.016 0.000 0.823 156 L CB 0.956 43.043 42.059 0.047 0.000 1.236 156 L HN 0.483 nan 8.230 nan 0.000 0.415 157 L N 4.152 125.374 121.223 -0.003 0.000 2.376 157 L HA 0.681 4.619 4.340 -0.669 0.000 0.258 157 L C -0.982 175.869 176.870 -0.031 0.000 1.013 157 L CA -0.787 54.038 54.840 -0.025 0.000 0.822 157 L CB 2.463 44.500 42.059 -0.037 0.000 1.388 157 L HN 0.554 nan 8.230 nan 0.000 0.413 158 E N 0.257 120.416 120.200 -0.068 0.000 2.260 158 E HA 0.223 4.172 4.350 -0.669 0.000 0.266 158 E C -1.673 174.827 176.600 -0.166 0.000 0.887 158 E CA -0.798 55.548 56.400 -0.090 0.000 0.777 158 E CB 2.608 32.262 29.700 -0.076 0.000 1.205 158 E HN 0.360 nan 8.360 nan 0.000 0.414 159 D N 2.718 123.016 120.400 -0.170 0.000 2.374 159 D HA 0.022 4.261 4.640 -0.669 0.000 0.240 159 D C -0.294 175.852 176.300 -0.257 0.000 1.229 159 D CA -0.039 53.834 54.000 -0.213 0.000 0.895 159 D CB 0.421 41.096 40.800 -0.208 0.000 1.046 159 D HN 0.394 nan 8.370 nan 0.000 0.498 160 N N 2.820 121.292 118.700 -0.380 0.000 2.320 160 N HA 0.019 4.357 4.740 -0.669 0.000 0.237 160 N C 1.013 176.267 175.510 -0.428 0.000 1.129 160 N CA -0.324 52.448 53.050 -0.463 0.000 0.854 160 N CB -0.346 37.695 38.487 -0.743 0.000 1.083 160 N HN 0.330 nan 8.380 nan 0.000 0.504 161 C N -0.196 118.927 119.300 -0.296 0.000 2.411 161 C HA -0.023 4.035 4.460 -0.669 0.000 0.279 161 C C 2.095 176.994 174.990 -0.151 0.000 1.288 161 C CA 0.729 59.641 59.018 -0.177 0.000 1.764 161 C CB -0.538 27.110 27.740 -0.154 0.000 1.974 161 C HN 0.568 nan 8.230 nan 0.000 0.498 162 E N -0.285 119.758 120.200 -0.262 0.000 2.415 162 E HA 0.008 3.957 4.350 -0.669 0.000 0.197 162 E C 0.980 177.517 176.600 -0.104 0.000 1.007 162 E CA 0.307 56.468 56.400 -0.397 0.000 0.890 162 E CB 0.186 29.518 29.700 -0.612 0.000 0.891 162 E HN 0.492 nan 8.360 nan 0.000 0.496 163 S N 1.127 116.773 115.700 -0.090 0.000 2.661 163 S HA 0.197 4.266 4.470 -0.669 0.000 0.245 163 S C 0.107 174.651 174.600 -0.093 0.000 1.117 163 S CA -0.355 57.809 58.200 -0.061 0.000 1.091 163 S CB 0.053 63.201 63.200 -0.086 0.000 0.887 163 S HN 0.245 nan 8.310 nan 0.000 0.491 164 M N 1.755 121.310 119.600 -0.074 0.000 2.252 164 M HA 0.389 4.468 4.480 -0.669 0.000 0.348 164 M C 1.071 177.330 176.300 -0.068 0.000 1.334 164 M CA 1.704 57.036 55.300 0.053 0.000 1.071 164 M CB -0.093 32.642 32.600 0.225 0.000 1.763 164 M HN 0.522 nan 8.290 nan 0.000 0.452 165 G N 2.786 111.725 108.800 0.232 0.000 2.195 165 G HA2 -0.194 3.364 3.960 -0.669 0.000 0.246 165 G HA3 -0.194 3.364 3.960 -0.669 0.000 0.246 165 G C 0.133 175.128 174.900 0.158 0.000 0.984 165 G CA 0.132 45.375 45.100 0.239 0.000 0.633 165 G HN 1.298 nan 8.290 nan 0.000 0.525 166 A N 0.036 122.923 122.820 0.112 0.000 2.366 166 A HA 0.813 4.732 4.320 -0.669 0.000 0.249 166 A C 0.721 178.415 177.584 0.183 0.000 1.084 166 A CA 1.278 53.384 52.037 0.115 0.000 0.794 166 A CB 0.480 19.512 19.000 0.054 0.000 1.034 166 A HN 1.785 nan 8.150 nan 0.000 0.491 167 T N -1.768 112.907 114.554 0.202 0.000 2.900 167 T HA 0.615 4.563 4.350 -0.669 0.000 0.303 167 T C -1.081 173.813 174.700 0.323 0.000 1.142 167 T CA -0.336 61.917 62.100 0.255 0.000 1.007 167 T CB 1.243 70.225 68.868 0.190 0.000 1.156 167 T HN 0.858 nan 8.240 nan 0.000 0.490 168 F N 2.139 122.232 119.950 0.238 0.000 2.562 168 F HA 0.545 4.670 4.527 -0.670 0.000 0.319 168 F C 0.434 176.391 175.800 0.262 0.000 1.154 168 F CA -0.554 57.580 58.000 0.222 0.000 0.931 168 F CB 1.340 40.453 39.000 0.189 0.000 1.198 168 F HN 0.773 nan 8.300 nan 0.000 0.444 169 N N 3.159 121.564 118.700 -0.491 0.000 2.815 169 N HA -0.304 4.034 4.740 -0.669 0.000 0.247 169 N C -0.365 175.124 175.510 -0.035 0.000 1.030 169 N CA 1.461 54.346 53.050 -0.275 0.000 0.881 169 N CB -1.105 37.315 38.487 -0.113 0.000 1.134 169 N HN 0.738 nan 8.380 nan 0.000 0.582 170 N N -1.291 117.427 118.700 0.029 0.000 2.806 170 N HA -0.174 4.165 4.740 -0.669 0.000 0.248 170 N C -1.416 174.141 175.510 0.077 0.000 1.081 170 N CA 0.938 54.022 53.050 0.056 0.000 0.680 170 N CB -0.442 38.056 38.487 0.018 0.000 0.941 170 N HN 0.329 nan 8.380 nan 0.000 0.554 171 K N 0.667 121.164 120.400 0.162 0.000 2.501 171 K HA 0.360 4.278 4.320 -0.669 0.000 0.252 171 K C -0.617 176.113 176.600 0.218 0.000 0.934 171 K CA -0.353 55.993 56.287 0.099 0.000 0.797 171 K CB 1.823 34.361 32.500 0.063 0.000 1.270 171 K HN 0.197 nan 8.250 nan 0.000 0.431 172 C N 2.627 122.000 119.300 0.121 0.000 2.576 172 C HA 0.437 4.496 4.460 -0.669 0.000 0.401 172 C C 0.879 176.020 174.990 0.252 0.000 1.314 172 C CA -0.521 58.627 59.018 0.216 0.000 1.855 172 C CB -0.436 27.453 27.740 0.249 0.000 2.537 172 C HN 0.724 nan 8.230 nan 0.000 0.578 173 A N 3.592 126.575 122.820 0.272 0.000 2.498 173 A HA 0.479 4.397 4.320 -0.669 0.000 0.239 173 A C 1.387 179.014 177.584 0.071 0.000 1.068 173 A CA 0.759 52.910 52.037 0.189 0.000 0.766 173 A CB -0.296 18.777 19.000 0.121 0.000 1.003 173 A HN 2.140 nan 8.150 nan 0.000 0.497 174 G N 0.591 109.361 108.800 -0.050 0.000 2.258 174 G HA2 -0.268 3.290 3.960 -0.669 0.000 0.233 174 G HA3 -0.268 3.290 3.960 -0.669 0.000 0.233 174 G C 1.064 175.965 174.900 0.001 0.000 1.006 174 G CA 1.160 46.160 45.100 -0.167 0.000 0.620 174 G HN 2.111 nan 8.290 nan 0.000 0.511 175 T N -2.010 112.560 114.554 0.027 0.000 3.144 175 T HA 0.503 4.451 4.350 -0.669 0.000 0.249 175 T C 1.698 176.256 174.700 -0.236 0.000 1.089 175 T CA 0.923 62.981 62.100 -0.069 0.000 0.989 175 T CB -0.264 68.563 68.868 -0.068 0.000 0.992 175 T HN 0.206 nan 8.240 nan 0.000 0.540 176 F N 2.261 122.033 119.950 -0.298 0.000 2.317 176 F HA 0.401 4.527 4.527 -0.669 0.000 0.293 176 F C 2.090 177.737 175.800 -0.255 0.000 1.085 176 F CA -0.070 57.700 58.000 -0.382 0.000 1.390 176 F CB -0.648 37.813 39.000 -0.898 0.000 1.077 176 F HN 0.327 nan 8.300 nan 0.000 0.517 177 G N 0.038 108.811 108.800 -0.046 0.000 2.683 177 G HA2 0.181 3.740 3.960 -0.669 0.000 0.260 177 G HA3 0.181 3.740 3.960 -0.669 0.000 0.260 177 G C 0.699 175.591 174.900 -0.014 0.000 1.238 177 G CA -0.347 44.738 45.100 -0.026 0.000 0.934 177 G HN 0.235 nan 8.290 nan 0.000 0.534 178 L N -0.954 120.267 121.223 -0.003 0.000 2.291 178 L HA 0.424 4.363 4.340 -0.669 0.000 0.214 178 L C 0.903 177.784 176.870 0.019 0.000 1.120 178 L CA 1.198 56.042 54.840 0.007 0.000 0.799 178 L CB -0.293 41.770 42.059 0.007 0.000 0.925 178 L HN 0.467 nan 8.230 nan 0.000 0.446 179 M N -1.527 118.078 119.600 0.009 0.000 2.465 179 M HA 0.598 4.677 4.480 -0.669 0.000 0.284 179 M C -0.770 175.523 176.300 -0.012 0.000 1.212 179 M CA -0.244 55.070 55.300 0.023 0.000 0.910 179 M CB 2.273 34.886 32.600 0.022 0.000 1.725 179 M HN -0.017 nan 8.290 nan 0.000 0.477 180 G N 0.850 109.651 108.800 0.001 0.000 2.591 180 G HA2 0.724 4.283 3.960 -0.669 0.000 0.306 180 G HA3 0.724 4.283 3.960 -0.669 0.000 0.306 180 G C -1.161 173.677 174.900 -0.103 0.000 1.334 180 G CA -0.553 44.483 45.100 -0.106 0.000 0.981 180 G HN 0.673 nan 8.290 nan 0.000 0.491 181 T N -1.204 113.185 114.554 -0.276 0.000 2.918 181 T HA 0.820 4.769 4.350 -0.669 0.000 0.286 181 T C -0.884 173.564 174.700 -0.420 0.000 1.026 181 T CA -0.701 61.297 62.100 -0.169 0.000 1.031 181 T CB 1.647 70.442 68.868 -0.121 0.000 1.046 181 T HN 0.248 nan 8.240 nan 0.000 0.479 182 F N 0.183 120.128 119.950 -0.008 0.000 2.613 182 F HA 0.727 4.855 4.527 -0.665 0.000 0.314 182 F C 0.312 176.135 175.800 0.039 0.000 1.075 182 F CA -1.032 56.986 58.000 0.030 0.000 0.945 182 F CB 2.445 41.533 39.000 0.147 0.000 1.310 182 F HN 0.741 nan 8.300 nan 0.000 0.467 183 S N -0.135 115.718 115.700 0.254 0.000 2.532 183 S HA 0.551 4.620 4.470 -0.669 0.000 0.299 183 S C -0.507 174.252 174.600 0.266 0.000 1.105 183 S CA -0.523 57.789 58.200 0.187 0.000 1.018 183 S CB 1.113 64.363 63.200 0.084 0.000 1.021 183 S HN 0.582 nan 8.310 nan 0.000 0.483 184 S N 4.324 120.178 115.700 0.258 0.000 2.537 184 S HA 0.301 4.370 4.470 -0.669 0.000 0.246 184 S C -0.276 174.491 174.600 0.279 0.000 1.036 184 S CA -0.524 57.839 58.200 0.272 0.000 1.041 184 S CB -0.571 62.773 63.200 0.240 0.000 0.799 184 S HN 0.659 nan 8.310 nan 0.000 0.456 185 F N 2.463 122.478 119.950 0.108 0.000 2.418 185 F HA 0.321 4.445 4.527 -0.671 0.000 0.341 185 F C 1.527 177.396 175.800 0.115 0.000 1.120 185 F CA -1.809 56.246 58.000 0.092 0.000 1.232 185 F CB 0.213 39.230 39.000 0.030 0.000 1.175 185 F HN 0.219 nan 8.300 nan 0.000 0.569 186 Y N 4.215 123.937 120.300 -0.963 0.000 2.038 186 Y HA -0.413 3.734 4.550 -0.671 0.000 0.266 186 Y C 1.219 176.853 175.900 -0.444 0.000 1.220 186 Y CA 2.313 59.974 58.100 -0.732 0.000 1.107 186 Y CB -0.803 37.099 38.460 -0.930 0.000 0.932 186 Y HN 0.740 nan 8.280 nan 0.000 0.500 190 I N -0.938 119.851 120.570 0.365 0.000 2.934 190 I HA 0.913 4.682 4.170 -0.669 0.000 0.306 190 I C -1.153 175.132 176.117 0.279 0.000 1.110 190 I CA -1.407 60.123 61.300 0.382 0.000 1.019 190 I CB 2.841 41.108 38.000 0.445 0.000 1.227 190 I HN 0.083 nan 8.210 nan 0.000 0.434 191 A N 2.159 125.163 122.820 0.307 0.000 2.335 191 A HA 0.701 4.620 4.320 -0.669 0.000 0.304 191 A C -0.001 177.821 177.584 0.396 0.000 1.118 191 A CA -0.301 51.895 52.037 0.265 0.000 0.757 191 A CB 0.994 20.089 19.000 0.159 0.000 1.188 191 A HN 0.869 nan 8.150 nan 0.000 0.460 192 T N 0.230 114.949 114.554 0.276 0.000 3.355 192 T HA 0.463 4.412 4.350 -0.669 0.000 0.276 192 T C 0.958 175.803 174.700 0.241 0.000 1.003 192 T CA 0.452 62.691 62.100 0.231 0.000 0.943 192 T CB -0.872 68.021 68.868 0.042 0.000 1.158 192 T HN 0.853 nan 8.240 nan 0.000 0.513 193 M N -0.671 119.087 119.600 0.264 0.000 7.319 193 M HA -0.211 3.867 4.480 -0.669 0.000 0.134 193 M C -0.392 176.029 176.300 0.201 0.000 0.480 193 M CA 1.751 57.148 55.300 0.162 0.000 1.311 193 M CB -1.139 31.561 32.600 0.167 0.000 0.421 193 M HN 0.396 nan 8.290 nan 0.000 0.252 194 E N 0.625 120.943 120.200 0.197 0.000 2.312 194 E HA 0.697 4.646 4.350 -0.669 0.000 0.267 194 E C -0.333 176.361 176.600 0.157 0.000 0.894 194 E CA 0.246 56.787 56.400 0.234 0.000 0.773 194 E CB 2.418 32.223 29.700 0.175 0.000 1.241 194 E HN 0.637 nan 8.360 nan 0.000 0.432 195 G N -0.216 108.676 108.800 0.154 0.000 2.377 195 G HA2 0.509 4.067 3.960 -0.669 0.000 0.297 195 G HA3 0.509 4.067 3.960 -0.669 0.000 0.297 195 G C -1.183 173.788 174.900 0.118 0.000 1.547 195 G CA -0.152 45.012 45.100 0.106 0.000 0.833 195 G HN 0.629 nan 8.290 nan 0.000 0.583 196 G N -1.569 107.283 108.800 0.088 0.000 2.704 196 G HA2 0.678 4.236 3.960 -0.669 0.000 0.293 196 G HA3 0.678 4.236 3.960 -0.669 0.000 0.293 196 G C -1.455 173.470 174.900 0.041 0.000 1.421 196 G CA -0.251 44.900 45.100 0.086 0.000 0.870 196 G HN 1.307 nan 8.290 nan 0.000 0.492 197 C N 0.516 119.839 119.300 0.038 0.000 2.880 197 C HA 0.633 4.692 4.460 -0.669 0.000 0.320 197 C C -0.490 174.553 174.990 0.089 0.000 1.176 197 C CA -0.632 58.329 59.018 -0.095 0.000 1.390 197 C CB 1.015 28.336 27.740 -0.699 0.000 1.846 197 C HN 0.622 nan 8.230 nan 0.000 0.478 198 I N 3.859 124.467 120.570 0.063 0.000 2.389 198 I HA 0.553 4.321 4.170 -0.669 0.000 0.288 198 I C 0.142 176.365 176.117 0.177 0.000 0.999 198 I CA -0.380 61.005 61.300 0.142 0.000 1.129 198 I CB 1.249 39.314 38.000 0.107 0.000 1.288 198 I HN 0.522 nan 8.210 nan 0.000 0.444 199 V N 2.515 122.588 119.914 0.265 0.000 3.093 199 V HA 0.901 4.620 4.120 -0.669 0.000 0.320 199 V C -0.257 175.945 176.094 0.180 0.000 1.093 199 V CA -0.173 62.272 62.300 0.241 0.000 1.016 199 V CB 1.997 34.008 31.823 0.312 0.000 1.096 199 V HN 0.884 nan 8.190 nan 0.000 0.452 200 T N -0.230 114.420 114.554 0.161 0.000 2.843 200 T HA 0.325 4.274 4.350 -0.669 0.000 0.337 200 T C -0.975 173.823 174.700 0.163 0.000 1.754 200 T CA -0.146 62.045 62.100 0.151 0.000 1.052 200 T CB 1.886 70.861 68.868 0.178 0.000 1.588 200 T HN 0.899 nan 8.240 nan 0.000 0.493 201 D N 0.647 121.119 120.400 0.120 0.000 2.469 201 D HA 0.146 4.385 4.640 -0.669 0.000 0.213 201 D C -0.292 176.142 176.300 0.224 0.000 1.135 201 D CA -0.065 53.948 54.000 0.022 0.000 0.834 201 D CB 0.603 41.367 40.800 -0.060 0.000 1.009 201 D HN 0.477 nan 8.370 nan 0.000 0.507 202 D N 1.889 122.438 120.400 0.248 0.000 2.336 202 D HA -0.009 4.229 4.640 -0.669 0.000 0.249 202 D C 1.117 177.509 176.300 0.154 0.000 1.213 202 D CA 0.065 54.171 54.000 0.176 0.000 0.870 202 D CB 1.427 42.283 40.800 0.095 0.000 1.076 202 D HN 0.025 nan 8.370 nan 0.000 0.483 203 E N 2.917 123.180 120.200 0.104 0.000 2.038 203 E HA -0.236 3.713 4.350 -0.669 0.000 0.195 203 E C 1.419 177.820 176.600 -0.332 0.000 1.000 203 E CA 1.101 57.406 56.400 -0.158 0.000 0.803 203 E CB 0.226 29.865 29.700 -0.102 0.000 0.750 203 E HN 0.664 nan 8.360 nan 0.000 0.448 204 E N 0.053 120.151 120.200 -0.170 0.000 2.085 204 E HA -0.210 3.738 4.350 -0.669 0.000 0.194 204 E C 2.078 178.657 176.600 -0.035 0.000 0.994 204 E CA 1.045 57.376 56.400 -0.115 0.000 0.801 204 E CB 0.022 29.706 29.700 -0.028 0.000 0.743 204 E HN 0.156 nan 8.360 nan 0.000 0.453 205 I N 0.825 121.403 120.570 0.013 0.000 2.226 205 I HA -0.240 3.528 4.170 -0.669 0.000 0.245 205 I C 2.271 178.447 176.117 0.099 0.000 1.100 205 I CA 1.098 62.438 61.300 0.067 0.000 1.374 205 I CB -1.539 36.513 38.000 0.086 0.000 1.057 205 I HN 0.309 nan 8.210 nan 0.000 0.413 206 Y N 2.071 122.297 120.300 -0.124 0.000 2.053 206 Y HA -0.310 3.836 4.550 -0.673 0.000 0.277 206 Y C 2.847 178.751 175.900 0.007 0.000 1.159 206 Y CA 2.022 60.021 58.100 -0.168 0.000 1.125 206 Y CB -1.133 36.937 38.460 -0.650 0.000 0.969 206 Y HN 0.385 nan 8.280 nan 0.000 0.492 207 H N -0.933 117.943 119.070 -0.323 0.000 2.421 207 H HA -0.118 4.037 4.556 -0.669 0.000 0.298 207 H C 2.360 177.601 175.328 -0.144 0.000 1.087 207 H CA 1.084 56.936 56.048 -0.326 0.000 1.330 207 H CB -0.080 29.566 29.762 -0.193 0.000 1.388 207 H HN 0.337 nan 8.280 nan 0.000 0.526 208 I N 0.845 121.465 120.570 0.083 0.000 2.394 208 I HA -0.253 3.516 4.170 -0.669 0.000 0.251 208 I C 2.126 178.296 176.117 0.089 0.000 1.136 208 I CA 0.722 62.087 61.300 0.108 0.000 1.425 208 I CB -0.093 38.009 38.000 0.170 0.000 1.079 208 I HN 0.259 nan 8.210 nan 0.000 0.425 209 L N 0.130 121.395 121.223 0.069 0.000 1.976 209 L HA -0.226 3.713 4.340 -0.669 0.000 0.209 209 L C 2.610 179.496 176.870 0.026 0.000 1.071 209 L CA 1.605 56.489 54.840 0.073 0.000 0.746 209 L CB -0.843 41.284 42.059 0.113 0.000 0.890 209 L HN 0.270 nan 8.230 nan 0.000 0.432 210 L N -0.378 120.812 121.223 -0.055 0.000 2.051 210 L HA -0.354 3.585 4.340 -0.669 0.000 0.214 210 L C 2.944 179.816 176.870 0.004 0.000 1.076 210 L CA 1.616 56.417 54.840 -0.065 0.000 0.758 210 L CB -0.622 41.305 42.059 -0.219 0.000 0.890 210 L HN 0.547 nan 8.230 nan 0.000 0.433 211 C N 0.640 119.939 119.300 -0.003 0.000 2.489 211 C HA -0.092 3.967 4.460 -0.669 0.000 0.279 211 C C 2.711 177.683 174.990 -0.029 0.000 1.266 211 C CA 0.615 59.645 59.018 0.021 0.000 1.707 211 C CB -0.638 27.107 27.740 0.008 0.000 2.059 211 C HN 0.578 nan 8.230 nan 0.000 0.481 212 I N 0.102 120.667 120.570 -0.008 0.000 2.928 212 I HA 0.023 3.791 4.170 -0.669 0.000 0.266 212 I C 2.502 178.615 176.117 -0.007 0.000 1.234 212 I CA 1.393 62.684 61.300 -0.015 0.000 1.483 212 I CB -0.744 37.298 38.000 0.071 0.000 1.097 212 I HN 0.337 nan 8.210 nan 0.000 0.455 213 R N 2.367 122.862 120.500 -0.010 0.000 2.148 213 R HA 0.106 4.045 4.340 -0.669 0.000 0.223 213 R C 0.631 176.836 176.300 -0.158 0.000 1.088 213 R CA 1.102 57.188 56.100 -0.023 0.000 0.985 213 R CB 0.057 30.363 30.300 0.009 0.000 0.880 213 R HN 0.486 nan 8.270 nan 0.000 0.451 214 A N 0.581 123.234 122.820 -0.278 0.000 2.763 214 A HA 0.355 4.273 4.320 -0.669 0.000 0.325 214 A C -0.808 176.169 177.584 -1.012 0.000 1.209 214 A CA -0.651 51.011 52.037 -0.625 0.000 0.764 214 A CB 0.179 18.944 19.000 -0.391 0.000 1.120 214 A HN 0.596 nan 8.150 nan 0.000 0.463 215 H N 0.773 119.470 119.070 -0.621 0.000 3.631 215 H HA -0.263 3.891 4.556 -0.672 0.000 0.202 215 H C 1.434 176.590 175.328 -0.288 0.000 1.029 215 H CA 1.691 57.411 56.048 -0.546 0.000 1.208 215 H CB -1.462 27.862 29.762 -0.729 0.000 1.124 215 H HN 2.075 nan 8.280 nan 0.000 0.329 216 G N 0.131 108.824 108.800 -0.179 0.000 2.179 216 G HA2 -0.290 3.269 3.960 -0.669 0.000 0.257 216 G HA3 -0.290 3.269 3.960 -0.669 0.000 0.257 216 G C 0.302 175.371 174.900 0.281 0.000 1.010 216 G CA 1.123 46.223 45.100 0.000 0.000 0.736 216 G HN 0.657 nan 8.290 nan 0.000 0.513 217 W N -0.659 120.775 121.300 0.223 0.000 2.181 217 W HA 0.731 4.985 4.660 -0.675 0.000 0.415 217 W C 1.138 177.608 176.519 -0.082 0.000 1.689 217 W CA 0.122 57.476 57.345 0.015 0.000 1.859 217 W CB -0.344 29.094 29.460 -0.036 0.000 1.425 217 W HN 0.470 nan 8.180 nan 0.000 0.713 218 T N -2.634 111.991 114.554 0.118 0.000 3.010 218 T HA 0.153 4.101 4.350 -0.669 0.000 0.257 218 T C 1.307 175.899 174.700 -0.180 0.000 1.020 218 T CA -0.116 61.965 62.100 -0.032 0.000 0.938 218 T CB -0.239 68.560 68.868 -0.116 0.000 1.049 218 T HN 0.455 nan 8.240 nan 0.000 0.522 219 R N 1.882 122.087 120.500 -0.491 0.000 2.261 219 R HA -0.027 3.911 4.340 -0.669 0.000 0.236 219 R C 0.945 177.064 176.300 -0.302 0.000 1.141 219 R CA 1.658 57.421 56.100 -0.561 0.000 1.001 219 R CB -0.720 28.976 30.300 -1.006 0.000 0.866 219 R HN 0.500 nan 8.270 nan 0.000 0.468 220 N N -0.219 118.413 118.700 -0.112 0.000 2.203 220 N HA 0.173 4.512 4.740 -0.669 0.000 0.207 220 N C -0.477 174.973 175.510 -0.100 0.000 1.130 220 N CA -0.169 52.859 53.050 -0.037 0.000 0.861 220 N CB 0.570 39.121 38.487 0.107 0.000 1.005 220 N HN 0.006 nan 8.380 nan 0.000 0.507 221 L N 1.646 122.786 121.223 -0.138 0.000 2.399 221 L HA 0.504 4.442 4.340 -0.669 0.000 0.265 221 L C -2.029 174.716 176.870 -0.209 0.000 1.089 221 L CA -1.833 52.874 54.840 -0.222 0.000 0.802 221 L CB 1.083 43.019 42.059 -0.205 0.000 1.180 221 L HN -0.083 nan 8.230 nan 0.000 0.454 222 P HA 0.167 nan 4.420 nan 0.000 0.279 222 P C -0.168 177.055 177.300 -0.128 0.000 1.252 222 P CA -0.622 62.380 63.100 -0.163 0.000 0.811 222 P CB 1.421 33.027 31.700 -0.157 0.000 1.035 223 K N 0.982 121.335 120.400 -0.079 0.000 2.059 223 K HA -0.184 3.735 4.320 -0.669 0.000 0.212 223 K C 1.005 177.578 176.600 -0.044 0.000 1.050 223 K CA 1.787 58.039 56.287 -0.058 0.000 0.927 223 K CB -0.163 32.314 32.500 -0.039 0.000 0.714 223 K HN 0.429 nan 8.250 nan 0.000 0.447 224 K N 0.712 121.097 120.400 -0.025 0.000 2.307 224 K HA 0.162 4.081 4.320 -0.669 0.000 0.263 224 K C -1.425 175.183 176.600 0.015 0.000 0.973 224 K CA -0.710 55.578 56.287 0.002 0.000 0.846 224 K CB 1.104 33.619 32.500 0.025 0.000 1.100 224 K HN 0.197 nan 8.250 nan 0.000 0.438 225 N N 1.923 120.635 118.700 0.020 0.000 2.697 225 N HA 0.297 4.636 4.740 -0.669 0.000 0.272 225 N C -0.540 175.091 175.510 0.202 0.000 1.381 225 N CA -1.030 52.059 53.050 0.065 0.000 0.797 225 N CB 1.077 39.418 38.487 -0.243 0.000 1.523 225 N HN 0.223 nan 8.380 nan 0.000 0.518 226 K N -0.406 120.284 120.400 0.482 0.000 2.487 226 K HA 0.264 4.182 4.320 -0.669 0.000 0.192 226 K C 0.398 177.084 176.600 0.142 0.000 1.027 226 K CA 0.227 56.641 56.287 0.211 0.000 1.054 226 K CB -0.358 32.161 32.500 0.031 0.000 0.824 226 K HN 0.509 nan 8.250 nan 0.000 0.510 227 V N -1.063 118.927 119.914 0.127 0.000 2.840 227 V HA -0.053 3.665 4.120 -0.669 0.000 0.234 227 V C 1.819 177.936 176.094 0.038 0.000 1.159 227 V CA 1.593 63.934 62.300 0.069 0.000 1.194 227 V CB 0.333 32.185 31.823 0.048 0.000 0.971 227 V HN 0.374 nan 8.190 nan 0.000 0.494 228 T N -2.729 111.834 114.554 0.015 0.000 3.044 228 T HA 0.437 4.386 4.350 -0.669 0.000 0.250 228 T C 1.342 176.045 174.700 0.006 0.000 1.081 228 T CA 1.396 63.498 62.100 0.003 0.000 1.040 228 T CB 0.848 69.705 68.868 -0.018 0.000 0.962 228 T HN 1.011 nan 8.240 nan 0.000 0.506 229 G N 1.067 109.876 108.800 0.015 0.000 3.675 229 G HA2 -0.215 3.344 3.960 -0.669 0.000 0.275 229 G HA3 -0.215 3.344 3.960 -0.669 0.000 0.275 229 G C -0.305 174.596 174.900 0.003 0.000 1.648 229 G CA -0.192 44.919 45.100 0.017 0.000 1.093 229 G HN 0.876 nan 8.290 nan 0.000 0.617 230 V N 2.899 122.810 119.914 -0.005 0.000 2.378 230 V HA 0.476 4.195 4.120 -0.669 0.000 0.288 230 V C 0.486 176.564 176.094 -0.027 0.000 1.016 230 V CA -0.832 61.460 62.300 -0.015 0.000 0.840 230 V CB 1.572 33.390 31.823 -0.008 0.000 0.994 230 V HN 0.554 nan 8.190 nan 0.000 0.431 231 K N 2.247 122.622 120.400 -0.043 0.000 2.436 231 K HA 0.176 4.094 4.320 -0.669 0.000 0.275 231 K C 0.558 177.130 176.600 -0.046 0.000 0.999 231 K CA 0.160 56.413 56.287 -0.057 0.000 0.980 231 K CB 0.931 33.384 32.500 -0.080 0.000 0.919 231 K HN 0.721 nan 8.250 nan 0.000 0.484 232 S N 1.401 117.073 115.700 -0.046 0.000 2.580 232 S HA 0.015 4.084 4.470 -0.669 0.000 0.274 232 S C 0.719 175.297 174.600 -0.036 0.000 1.329 232 S CA -0.523 57.658 58.200 -0.032 0.000 1.036 232 S CB 0.844 64.031 63.200 -0.021 0.000 0.919 232 S HN 0.483 nan 8.310 nan 0.000 0.515 233 D N 1.228 121.614 120.400 -0.024 0.000 2.317 233 D HA -0.029 4.210 4.640 -0.669 0.000 0.211 233 D C -0.026 176.268 176.300 -0.011 0.000 0.966 233 D CA 0.586 54.572 54.000 -0.023 0.000 0.876 233 D CB 0.013 40.803 40.800 -0.017 0.000 0.927 233 D HN 0.674 nan 8.370 nan 0.000 0.519 234 D N 1.037 121.441 120.400 0.006 0.000 2.508 234 D HA -0.016 4.223 4.640 -0.669 0.000 0.224 234 D C 1.108 177.444 176.300 0.059 0.000 1.171 234 D CA -0.089 53.936 54.000 0.042 0.000 1.006 234 D CB 0.546 41.380 40.800 0.057 0.000 1.073 234 D HN -0.204 nan 8.370 nan 0.000 0.513 235 Q N 1.337 121.157 119.800 0.033 0.000 2.344 235 Q HA -0.175 3.764 4.340 -0.669 0.000 0.212 235 Q C 1.214 177.282 176.000 0.112 0.000 0.991 235 Q CA 1.012 56.818 55.803 0.004 0.000 0.897 235 Q CB -0.392 28.341 28.738 -0.007 0.000 0.915 235 Q HN 0.608 nan 8.270 nan 0.000 0.438 236 F N -0.545 119.449 119.950 0.075 0.000 2.502 236 F HA -0.083 4.043 4.527 -0.669 0.000 0.298 236 F C 1.796 177.708 175.800 0.186 0.000 1.111 236 F CA 1.049 59.136 58.000 0.146 0.000 1.445 236 F CB 0.413 39.442 39.000 0.050 0.000 1.081 236 F HN 0.022 nan 8.300 nan 0.000 0.558 237 E N -0.600 119.722 120.200 0.204 0.000 2.357 237 E HA -0.006 3.942 4.350 -0.669 0.000 0.202 237 E C 1.824 178.437 176.600 0.022 0.000 0.855 237 E CA 0.379 56.855 56.400 0.127 0.000 1.048 237 E CB -0.125 29.641 29.700 0.110 0.000 1.037 237 E HN 0.125 nan 8.360 nan 0.000 0.499 238 E N -0.058 120.121 120.200 -0.034 0.000 2.265 238 E HA -0.019 3.930 4.350 -0.669 0.000 0.196 238 E C 1.463 177.902 176.600 -0.269 0.000 0.996 238 E CA 1.046 57.371 56.400 -0.125 0.000 0.832 238 E CB -0.213 29.421 29.700 -0.111 0.000 0.756 238 E HN 0.049 nan 8.360 nan 0.000 0.491 239 S N -1.081 114.404 115.700 -0.358 0.000 2.522 239 S HA 0.057 4.126 4.470 -0.669 0.000 0.227 239 S C -0.183 173.690 174.600 -1.212 0.000 0.986 239 S CA 0.198 57.916 58.200 -0.804 0.000 0.929 239 S CB -0.020 62.612 63.200 -0.946 0.000 0.769 239 S HN 0.272 nan 8.310 nan 0.000 0.529 240 F N 1.381 121.121 119.950 -0.350 0.000 2.761 240 F HA 0.472 4.600 4.527 -0.667 0.000 0.367 240 F C -0.181 175.289 175.800 -0.550 0.000 1.386 240 F CA -0.817 56.921 58.000 -0.437 0.000 1.177 240 F CB 0.331 39.162 39.000 -0.281 0.000 1.092 240 F HN -0.203 nan 8.300 nan 0.000 0.517 241 K N 1.091 121.170 120.400 -0.535 0.000 2.274 241 K HA 0.635 4.553 4.320 -0.669 0.000 0.262 241 K C -1.492 174.777 176.600 -0.552 0.000 0.961 241 K CA -0.322 55.736 56.287 -0.381 0.000 0.833 241 K CB 0.891 33.273 32.500 -0.198 0.000 1.102 241 K HN 0.010 nan 8.250 nan 0.000 0.436 242 F N 4.411 124.393 119.950 0.053 0.000 2.427 242 F HA 0.209 4.333 4.527 -0.671 0.000 0.348 242 F C 0.861 176.654 175.800 -0.011 0.000 1.125 242 F CA -0.897 57.124 58.000 0.035 0.000 0.989 242 F CB 1.789 40.803 39.000 0.023 0.000 1.165 242 F HN 0.365 nan 8.300 nan 0.000 0.442 243 V N 1.316 121.302 119.914 0.120 0.000 3.645 243 V HA 0.507 4.225 4.120 -0.669 0.000 0.275 243 V C -0.140 175.910 176.094 -0.072 0.000 1.356 243 V CA 0.203 62.515 62.300 0.020 0.000 1.051 243 V CB -0.023 31.801 31.823 0.002 0.000 0.828 243 V HN 0.518 nan 8.190 nan 0.000 0.441 244 L N 1.032 122.179 121.223 -0.125 0.000 2.513 244 L HA 0.529 4.468 4.340 -0.669 0.000 0.261 244 L C -2.954 173.695 176.870 -0.368 0.000 0.945 244 L CA -1.620 52.994 54.840 -0.376 0.000 0.848 244 L CB 2.907 44.660 42.059 -0.511 0.000 1.334 244 L HN -0.112 nan 8.230 nan 0.000 0.407 245 P HA 0.177 nan 4.420 nan 0.000 0.273 245 P C -0.170 176.872 177.300 -0.431 0.000 1.319 245 P CA 0.128 63.013 63.100 -0.359 0.000 0.885 245 P CB 0.905 32.454 31.700 -0.253 0.000 1.015 246 G N 2.127 110.672 108.800 -0.425 0.000 3.039 246 G HA2 0.654 4.213 3.960 -0.669 0.000 0.159 246 G HA3 0.654 4.213 3.960 -0.669 0.000 0.159 246 G C -1.433 173.041 174.900 -0.710 0.000 1.284 246 G CA -0.395 44.426 45.100 -0.466 0.000 0.996 246 G HN 0.315 nan 8.290 nan 0.000 0.592 247 Y N -1.840 118.353 120.300 -0.179 0.000 2.689 247 Y HA 0.450 4.597 4.550 -0.670 0.000 0.333 247 Y C -0.370 175.309 175.900 -0.369 0.000 1.190 247 Y CA -1.204 56.775 58.100 -0.202 0.000 1.063 247 Y CB 1.786 40.175 38.460 -0.117 0.000 1.294 247 Y HN 0.420 nan 8.280 nan 0.000 0.466 248 N N 1.159 119.746 118.700 -0.187 0.000 2.955 248 N HA 0.202 4.541 4.740 -0.669 0.000 0.242 248 N C -0.408 175.002 175.510 -0.166 0.000 1.123 248 N CA -0.259 52.552 53.050 -0.398 0.000 0.949 248 N CB 0.688 38.910 38.487 -0.440 0.000 1.214 248 N HN 0.577 nan 8.380 nan 0.000 0.504 249 V N 0.688 120.532 119.914 -0.117 0.000 3.249 249 V HA 0.426 4.145 4.120 -0.669 0.000 0.338 249 V C 0.656 176.732 176.094 -0.029 0.000 1.363 249 V CA -0.605 61.659 62.300 -0.059 0.000 1.205 249 V CB -0.865 30.922 31.823 -0.060 0.000 1.164 249 V HN 0.276 nan 8.190 nan 0.000 0.458 250 R N 2.077 122.556 120.500 -0.034 0.000 2.583 250 R HA 0.219 4.158 4.340 -0.669 0.000 0.274 250 R C -2.270 174.054 176.300 0.039 0.000 0.998 250 R CA -0.658 55.454 56.100 0.019 0.000 1.081 250 R CB 0.012 30.337 30.300 0.042 0.000 0.940 250 R HN 0.384 nan 8.270 nan 0.000 0.413 251 P HA 0.234 nan 4.420 nan 0.000 0.281 251 P C -0.621 176.723 177.300 0.074 0.000 1.281 251 P CA -0.566 62.569 63.100 0.057 0.000 0.811 251 P CB 0.739 32.473 31.700 0.058 0.000 1.154 252 L N 0.959 122.224 121.223 0.070 0.000 2.309 252 L HA 0.251 4.190 4.340 -0.669 0.000 0.282 252 L C 1.808 178.736 176.870 0.097 0.000 1.036 252 L CA -0.414 54.482 54.840 0.094 0.000 0.806 252 L CB 1.202 43.316 42.059 0.091 0.000 1.220 252 L HN 0.411 nan 8.230 nan 0.000 0.429 253 E N 2.174 122.456 120.200 0.137 0.000 2.113 253 E HA -0.302 3.646 4.350 -0.669 0.000 0.210 253 E C 1.925 178.587 176.600 0.102 0.000 1.040 253 E CA 2.304 58.804 56.400 0.167 0.000 0.847 253 E CB -0.044 29.779 29.700 0.205 0.000 0.755 253 E HN 0.585 nan 8.360 nan 0.000 0.459 254 M N -0.421 119.225 119.600 0.078 0.000 2.089 254 M HA -0.267 3.812 4.480 -0.669 0.000 0.257 254 M C 2.320 178.568 176.300 -0.086 0.000 1.071 254 M CA 2.083 57.374 55.300 -0.015 0.000 1.096 254 M CB -0.261 32.353 32.600 0.024 0.000 1.330 254 M HN 0.066 nan 8.290 nan 0.000 0.403 255 S N 0.039 115.711 115.700 -0.047 0.000 2.368 255 S HA -0.084 3.985 4.470 -0.669 0.000 0.225 255 S C 1.967 176.420 174.600 -0.244 0.000 1.030 255 S CA 1.271 59.409 58.200 -0.103 0.000 0.999 255 S CB -0.937 62.236 63.200 -0.046 0.000 0.844 255 S HN 0.708 nan 8.310 nan 0.000 0.459 256 G N 1.759 110.457 108.800 -0.170 0.000 2.480 256 G HA2 -0.140 3.419 3.960 -0.669 0.000 0.216 256 G HA3 -0.140 3.419 3.960 -0.669 0.000 0.216 256 G C 1.612 176.413 174.900 -0.165 0.000 1.200 256 G CA 1.021 46.024 45.100 -0.161 0.000 0.782 256 G HN 0.596 nan 8.290 nan 0.000 0.554 257 A N 0.612 123.305 122.820 -0.211 0.000 1.940 257 A HA 0.006 3.925 4.320 -0.669 0.000 0.219 257 A C 2.415 179.797 177.584 -0.336 0.000 1.176 257 A CA 1.533 53.293 52.037 -0.462 0.000 0.631 257 A CB -0.360 18.076 19.000 -0.940 0.000 0.814 257 A HN 0.430 nan 8.150 nan 0.000 0.446 258 I N -0.376 120.000 120.570 -0.323 0.000 2.353 258 I HA -0.111 3.658 4.170 -0.669 0.000 0.248 258 I C 2.681 178.661 176.117 -0.228 0.000 1.119 258 I CA 0.920 62.016 61.300 -0.340 0.000 1.417 258 I CB -0.737 37.035 38.000 -0.379 0.000 1.078 258 I HN 0.330 nan 8.210 nan 0.000 0.421 259 G N 1.630 110.258 108.800 -0.286 0.000 2.476 259 G HA2 -0.262 3.297 3.960 -0.669 0.000 0.218 259 G HA3 -0.262 3.297 3.960 -0.669 0.000 0.218 259 G C 1.652 176.688 174.900 0.226 0.000 1.164 259 G CA 0.992 45.947 45.100 -0.241 0.000 0.768 259 G HN 0.267 nan 8.290 nan 0.000 0.560 260 I N 0.631 121.337 120.570 0.227 0.000 2.194 260 I HA -0.172 3.597 4.170 -0.669 0.000 0.246 260 I C 2.755 178.925 176.117 0.088 0.000 1.093 260 I CA 1.428 62.867 61.300 0.232 0.000 1.355 260 I CB -0.113 37.970 38.000 0.139 0.000 1.046 260 I HN 0.064 nan 8.210 nan 0.000 0.413 261 E N 0.180 120.377 120.200 -0.005 0.000 2.006 261 E HA -0.179 3.769 4.350 -0.669 0.000 0.192 261 E C 2.208 178.790 176.600 -0.030 0.000 0.993 261 E CA 1.052 57.419 56.400 -0.055 0.000 0.808 261 E CB -0.538 29.078 29.700 -0.140 0.000 0.764 261 E HN 0.432 nan 8.360 nan 0.000 0.449 262 Q N 0.265 120.071 119.800 0.009 0.000 2.173 262 Q HA -0.174 3.765 4.340 -0.669 0.000 0.208 262 Q C 2.467 178.500 176.000 0.055 0.000 0.989 262 Q CA 0.964 56.816 55.803 0.081 0.000 0.872 262 Q CB -0.455 28.415 28.738 0.219 0.000 0.909 262 Q HN 0.304 nan 8.270 nan 0.000 0.420 263 L N 0.393 121.681 121.223 0.109 0.000 2.265 263 L HA -0.195 3.743 4.340 -0.669 0.000 0.215 263 L C 2.248 179.074 176.870 -0.074 0.000 1.117 263 L CA 1.160 56.026 54.840 0.043 0.000 0.782 263 L CB -0.135 41.965 42.059 0.070 0.000 0.914 263 L HN 0.142 nan 8.230 nan 0.000 0.441 264 K N -0.049 120.301 120.400 -0.084 0.000 2.186 264 K HA -0.069 3.850 4.320 -0.669 0.000 0.202 264 K C 1.801 178.282 176.600 -0.197 0.000 1.052 264 K CA 0.798 57.012 56.287 -0.122 0.000 0.965 264 K CB 0.122 32.567 32.500 -0.091 0.000 0.746 264 K HN 0.331 nan 8.250 nan 0.000 0.457 265 K N 0.609 120.817 120.400 -0.319 0.000 2.418 265 K HA 0.020 3.939 4.320 -0.669 0.000 0.195 265 K C 1.696 177.852 176.600 -0.740 0.000 1.035 265 K CA 0.128 56.049 56.287 -0.610 0.000 1.003 265 K CB 0.004 31.936 32.500 -0.946 0.000 0.793 265 K HN -0.073 nan 8.250 nan 0.000 0.494 266 L N 3.337 124.330 121.223 -0.382 0.000 2.010 266 L HA -0.192 3.746 4.340 -0.669 0.000 0.219 266 L C -0.942 175.949 176.870 0.036 0.000 1.077 266 L CA 2.107 56.911 54.840 -0.061 0.000 0.773 266 L CB -1.126 40.935 42.059 0.002 0.000 0.892 266 L HN 0.092 nan 8.230 nan 0.000 0.436 267 P HA -0.240 nan 4.420 nan 0.000 0.214 267 P C 1.373 178.713 177.300 0.068 0.000 1.163 267 P CA 2.298 65.402 63.100 0.006 0.000 0.889 267 P CB -0.354 31.320 31.700 -0.043 0.000 0.790 268 R N -2.307 118.212 120.500 0.032 0.000 2.189 268 R HA -0.007 3.931 4.340 -0.669 0.000 0.218 268 R C 2.292 178.742 176.300 0.250 0.000 1.074 268 R CA 0.846 57.003 56.100 0.095 0.000 0.991 268 R CB -1.191 29.132 30.300 0.038 0.000 0.883 268 R HN 0.064 nan 8.270 nan 0.000 0.457 269 F N 1.602 121.602 119.950 0.084 0.000 2.060 269 F HA -0.031 4.095 4.527 -0.669 0.000 0.295 269 F C 2.108 177.990 175.800 0.136 0.000 1.120 269 F CA 0.285 58.350 58.000 0.107 0.000 1.205 269 F CB -0.692 38.391 39.000 0.138 0.000 0.986 269 F HN -0.123 nan 8.300 nan 0.000 0.470 270 I N -0.033 120.762 120.570 0.375 0.000 2.264 270 I HA -0.313 3.456 4.170 -0.669 0.000 0.248 270 I C 2.412 178.669 176.117 0.234 0.000 1.111 270 I CA 1.382 62.858 61.300 0.293 0.000 1.382 270 I CB -0.576 37.571 38.000 0.245 0.000 1.060 270 I HN 0.015 nan 8.210 nan 0.000 0.418 271 S N -0.074 115.741 115.700 0.192 0.000 2.348 271 S HA -0.163 3.906 4.470 -0.669 0.000 0.221 271 S C 2.127 176.819 174.600 0.154 0.000 1.033 271 S CA 1.417 59.712 58.200 0.157 0.000 1.010 271 S CB -1.004 62.270 63.200 0.124 0.000 0.891 271 S HN 0.279 nan 8.310 nan 0.000 0.442 272 V N 2.681 122.684 119.914 0.148 0.000 2.278 272 V HA -0.276 3.443 4.120 -0.669 0.000 0.251 272 V C 2.666 178.808 176.094 0.081 0.000 1.062 272 V CA 2.059 64.419 62.300 0.099 0.000 1.038 272 V CB -0.915 30.956 31.823 0.081 0.000 0.646 272 V HN 0.383 nan 8.190 nan 0.000 0.447 273 R N -0.303 120.270 120.500 0.121 0.000 2.083 273 R HA -0.133 3.806 4.340 -0.669 0.000 0.237 273 R C 2.598 178.997 176.300 0.166 0.000 1.137 273 R CA 1.697 57.882 56.100 0.141 0.000 0.951 273 R CB -0.328 30.092 30.300 0.201 0.000 0.851 273 R HN 0.502 nan 8.270 nan 0.000 0.434 274 R N 0.309 120.919 120.500 0.184 0.000 2.148 274 R HA -0.035 3.904 4.340 -0.669 0.000 0.223 274 R C 2.070 178.415 176.300 0.075 0.000 1.088 274 R CA 0.920 57.096 56.100 0.128 0.000 0.985 274 R CB 0.026 30.456 30.300 0.217 0.000 0.880 274 R HN 0.186 nan 8.270 nan 0.000 0.451 275 K N 0.089 120.565 120.400 0.127 0.000 2.116 275 K HA -0.001 3.918 4.320 -0.669 0.000 0.203 275 K C 1.684 178.419 176.600 0.224 0.000 1.052 275 K CA 0.694 57.087 56.287 0.177 0.000 0.952 275 K CB 0.046 32.670 32.500 0.208 0.000 0.729 275 K HN 0.080 nan 8.250 nan 0.000 0.446 276 N N 1.242 120.018 118.700 0.127 0.000 2.106 276 N HA -0.115 4.223 4.740 -0.669 0.000 0.188 276 N C 1.771 177.388 175.510 0.179 0.000 1.029 276 N CA 1.361 54.482 53.050 0.118 0.000 0.848 276 N CB -0.290 38.253 38.487 0.093 0.000 1.007 276 N HN 0.135 nan 8.380 nan 0.000 0.423 277 A N 1.232 124.088 122.820 0.062 0.000 1.883 277 A HA -0.204 3.714 4.320 -0.669 0.000 0.217 277 A C 2.122 179.607 177.584 -0.166 0.000 1.186 277 A CA 1.737 53.634 52.037 -0.234 0.000 0.624 277 A CB -0.758 17.605 19.000 -1.061 0.000 0.822 277 A HN 0.440 nan 8.150 nan 0.000 0.444 278 E N -1.413 118.746 120.200 -0.067 0.000 2.055 278 E HA -0.309 3.640 4.350 -0.669 0.000 0.209 278 E C 1.866 178.528 176.600 0.104 0.000 1.036 278 E CA 2.053 58.470 56.400 0.028 0.000 0.849 278 E CB -0.430 29.333 29.700 0.105 0.000 0.767 278 E HN 0.663 nan 8.360 nan 0.000 0.461 279 Y N 0.176 120.521 120.300 0.075 0.000 2.069 279 Y HA -0.323 3.826 4.550 -0.669 0.000 0.278 279 Y C 2.120 178.062 175.900 0.070 0.000 1.175 279 Y CA 2.330 60.496 58.100 0.110 0.000 1.134 279 Y CB -0.794 37.843 38.460 0.294 0.000 0.965 279 Y HN 0.276 nan 8.280 nan 0.000 0.498 280 F N 0.247 120.197 119.950 -0.000 0.000 2.091 280 F HA -0.300 3.826 4.527 -0.668 0.000 0.299 280 F C 1.940 177.681 175.800 -0.098 0.000 1.103 280 F CA 1.933 59.831 58.000 -0.170 0.000 1.228 280 F CB -0.714 37.852 39.000 -0.723 0.000 0.984 280 F HN 0.053 nan 8.300 nan 0.000 0.477 281 L N 0.057 121.139 121.223 -0.235 0.000 2.131 281 L HA -0.195 3.744 4.340 -0.669 0.000 0.210 281 L C 2.199 178.955 176.870 -0.190 0.000 1.092 281 L CA 1.840 56.538 54.840 -0.237 0.000 0.759 281 L CB -1.122 40.887 42.059 -0.084 0.000 0.903 281 L HN 0.263 nan 8.230 nan 0.000 0.435 282 D N 0.510 120.806 120.400 -0.173 0.000 2.084 282 D HA -0.189 4.050 4.640 -0.669 0.000 0.196 282 D C 2.072 178.218 176.300 -0.257 0.000 0.985 282 D CA 1.330 55.222 54.000 -0.180 0.000 0.826 282 D CB 0.149 40.844 40.800 -0.174 0.000 0.978 282 D HN -0.098 nan 8.370 nan 0.000 0.456 283 K N -0.737 119.442 120.400 -0.369 0.000 2.283 283 K HA -0.067 3.852 4.320 -0.669 0.000 0.202 283 K C 1.343 177.633 176.600 -0.516 0.000 1.048 283 K CA 0.560 56.577 56.287 -0.451 0.000 0.948 283 K CB -0.307 31.888 32.500 -0.509 0.000 0.742 283 K HN 0.319 nan 8.250 nan 0.000 0.458 284 F N 0.386 120.110 119.950 -0.377 0.000 2.682 284 F HA 0.176 4.302 4.527 -0.669 0.000 0.308 284 F C 1.824 177.514 175.800 -0.184 0.000 1.093 284 F CA -0.390 57.429 58.000 -0.301 0.000 1.244 284 F CB 0.269 38.950 39.000 -0.533 0.000 1.052 284 F HN -0.117 nan 8.300 nan 0.000 0.573 285 K N 0.803 121.170 120.400 -0.055 0.000 2.005 285 K HA -0.239 3.680 4.320 -0.669 0.000 0.229 285 K C 0.092 176.705 176.600 0.021 0.000 1.050 285 K CA 2.380 58.653 56.287 -0.023 0.000 0.994 285 K CB -0.251 32.218 32.500 -0.051 0.000 0.736 285 K HN 0.074 nan 8.250 nan 0.000 0.448 286 D N 0.575 120.971 120.400 -0.007 0.000 3.139 286 D HA 0.005 4.244 4.640 -0.669 0.000 0.268 286 D C -0.483 175.814 176.300 -0.005 0.000 1.322 286 D CA -0.079 53.922 54.000 0.002 0.000 0.940 286 D CB -0.086 40.698 40.800 -0.027 0.000 1.050 286 D HN 0.324 nan 8.370 nan 0.000 0.503 287 H N 1.645 120.695 119.070 -0.032 0.000 2.848 287 H HA 0.027 4.182 4.556 -0.669 0.000 0.341 287 H C -1.395 173.898 175.328 -0.060 0.000 1.060 287 H CA -0.916 55.090 56.048 -0.070 0.000 1.444 287 H CB 1.631 31.374 29.762 -0.031 0.000 1.446 287 H HN -0.027 nan 8.280 nan 0.000 0.583 288 P HA -0.194 nan 4.420 nan 0.000 0.213 288 P C 0.311 177.729 177.300 0.196 0.000 1.170 288 P CA 1.999 65.028 63.100 -0.117 0.000 0.902 288 P CB -0.086 31.506 31.700 -0.179 0.000 0.789 289 Y N -3.147 117.382 120.300 0.381 0.000 2.641 289 Y HA 0.567 4.715 4.550 -0.669 0.000 0.248 289 Y C -0.100 175.938 175.900 0.230 0.000 1.170 289 Y CA -1.078 57.195 58.100 0.288 0.000 1.201 289 Y CB -0.616 37.954 38.460 0.183 0.000 1.232 289 Y HN -0.231 nan 8.280 nan 0.000 0.537 290 L N 0.868 122.144 121.223 0.088 0.000 2.409 290 L HA 0.599 4.538 4.340 -0.669 0.000 0.262 290 L C -1.027 175.914 176.870 0.118 0.000 0.992 290 L CA -1.105 53.733 54.840 -0.003 0.000 0.817 290 L CB 2.225 44.086 42.059 -0.331 0.000 1.350 290 L HN -0.075 nan 8.230 nan 0.000 0.411 291 D N 1.137 121.644 120.400 0.177 0.000 2.228 291 D HA 0.653 4.892 4.640 -0.669 0.000 0.247 291 D C -0.380 176.038 176.300 0.197 0.000 0.995 291 D CA -0.236 53.867 54.000 0.171 0.000 0.903 291 D CB 3.078 43.966 40.800 0.147 0.000 1.205 291 D HN 0.305 nan 8.370 nan 0.000 0.459 292 V N -1.104 118.907 119.914 0.161 0.000 3.204 292 V HA 0.413 4.132 4.120 -0.669 0.000 0.316 292 V C 0.125 176.325 176.094 0.177 0.000 1.160 292 V CA -1.143 61.243 62.300 0.143 0.000 1.044 292 V CB 1.194 33.106 31.823 0.148 0.000 1.136 292 V HN 0.420 nan 8.190 nan 0.000 0.455 293 Q N 0.844 120.783 119.800 0.231 0.000 2.337 293 Q HA 0.156 4.095 4.340 -0.669 0.000 0.270 293 Q C -0.205 175.940 176.000 0.241 0.000 1.002 293 Q CA 0.100 56.028 55.803 0.207 0.000 0.888 293 Q CB 0.685 29.527 28.738 0.173 0.000 1.222 293 Q HN 0.762 nan 8.270 nan 0.000 0.400 294 Q N 3.553 123.441 119.800 0.147 0.000 2.322 294 Q HA 0.082 4.020 4.340 -0.669 0.000 0.256 294 Q C -0.807 175.260 176.000 0.111 0.000 0.960 294 Q CA -0.213 55.676 55.803 0.143 0.000 0.934 294 Q CB 0.934 29.728 28.738 0.094 0.000 1.200 294 Q HN 0.646 nan 8.270 nan 0.000 0.435 295 E N 2.907 123.215 120.200 0.179 0.000 2.349 295 E HA 0.245 4.193 4.350 -0.669 0.000 0.265 295 E C -1.099 175.564 176.600 0.105 0.000 1.064 295 E CA -0.128 56.354 56.400 0.136 0.000 0.886 295 E CB 1.075 30.992 29.700 0.362 0.000 1.036 295 E HN 0.551 nan 8.360 nan 0.000 0.413 296 T N 2.117 116.713 114.554 0.070 0.000 2.906 296 T HA 0.549 4.498 4.350 -0.669 0.000 0.295 296 T C 0.219 175.026 174.700 0.179 0.000 1.061 296 T CA -0.165 62.006 62.100 0.119 0.000 1.000 296 T CB 1.457 70.358 68.868 0.054 0.000 1.103 296 T HN 0.907 nan 8.240 nan 0.000 0.486 297 G N 2.317 111.267 108.800 0.250 0.000 2.651 297 G HA2 -0.236 3.323 3.960 -0.669 0.000 0.315 297 G HA3 -0.236 3.323 3.960 -0.669 0.000 0.315 297 G C -0.603 174.391 174.900 0.157 0.000 1.258 297 G CA 0.427 45.649 45.100 0.203 0.000 1.002 297 G HN 0.807 nan 8.290 nan 0.000 0.551 298 E N 0.147 120.450 120.200 0.171 0.000 2.316 298 E HA 0.483 4.431 4.350 -0.669 0.000 0.254 298 E C -0.487 176.219 176.600 0.178 0.000 0.902 298 E CA -0.177 56.341 56.400 0.198 0.000 0.801 298 E CB 1.719 31.525 29.700 0.177 0.000 1.270 298 E HN 0.495 nan 8.360 nan 0.000 0.414 299 S N 0.977 116.767 115.700 0.151 0.000 2.603 299 S HA 0.126 4.195 4.470 -0.669 0.000 0.268 299 S C 1.009 175.661 174.600 0.087 0.000 1.317 299 S CA -0.209 57.922 58.200 -0.115 0.000 1.012 299 S CB 0.696 63.398 63.200 -0.830 0.000 0.926 299 S HN 0.499 nan 8.310 nan 0.000 0.539 300 S N 1.698 117.419 115.700 0.034 0.000 2.557 300 S HA 0.126 4.195 4.470 -0.669 0.000 0.223 300 S C -0.319 174.533 174.600 0.420 0.000 0.969 300 S CA -0.494 57.859 58.200 0.254 0.000 0.927 300 S CB -0.753 62.492 63.200 0.075 0.000 0.806 300 S HN 0.854 nan 8.310 nan 0.000 0.489 301 W N 1.269 122.689 121.300 0.199 0.000 6.880 301 W HA -0.279 3.979 4.660 -0.670 0.000 0.423 301 W C 0.647 177.136 176.519 -0.050 0.000 1.695 301 W CA -0.263 57.125 57.345 0.071 0.000 1.126 301 W CB -2.553 26.935 29.460 0.047 0.000 2.925 301 W HN 0.412 nan 8.180 nan 0.000 1.530 302 F N 1.019 120.966 119.950 -0.005 0.000 2.043 302 F HA -0.009 4.116 4.527 -0.670 0.000 0.297 302 F C 1.825 177.498 175.800 -0.211 0.000 1.118 302 F CA 2.740 60.673 58.000 -0.112 0.000 1.202 302 F CB -0.212 38.769 39.000 -0.032 0.000 0.965 302 F HN 0.062 nan 8.300 nan 0.000 0.482 303 G N -2.463 106.327 108.800 -0.016 0.000 2.827 303 G HA2 0.467 4.025 3.960 -0.669 0.000 0.296 303 G HA3 0.467 4.025 3.960 -0.669 0.000 0.296 303 G C -1.976 172.531 174.900 -0.655 0.000 1.362 303 G CA -0.765 44.063 45.100 -0.452 0.000 0.809 303 G HN -0.060 nan 8.290 nan 0.000 0.522 304 F N 1.356 120.925 119.950 -0.636 0.000 2.467 304 F HA 0.600 4.727 4.527 -0.668 0.000 0.336 304 F C 0.699 176.144 175.800 -0.592 0.000 1.123 304 F CA -1.152 56.440 58.000 -0.679 0.000 0.964 304 F CB 2.171 40.361 39.000 -1.351 0.000 1.136 304 F HN 0.409 nan 8.300 nan 0.000 0.447 305 S N 2.155 117.779 115.700 -0.126 0.000 2.608 305 S HA 0.841 4.910 4.470 -0.669 0.000 0.291 305 S C -1.125 173.264 174.600 -0.353 0.000 1.146 305 S CA -0.653 57.526 58.200 -0.035 0.000 1.043 305 S CB 1.586 64.866 63.200 0.133 0.000 1.037 305 S HN 0.294 nan 8.310 nan 0.000 0.520 306 F N 0.259 120.277 119.950 0.113 0.000 2.576 306 F HA 0.672 4.798 4.527 -0.669 0.000 0.313 306 F C -0.538 175.308 175.800 0.077 0.000 1.078 306 F CA -1.156 56.868 58.000 0.039 0.000 0.921 306 F CB 1.813 40.778 39.000 -0.059 0.000 1.232 306 F HN 0.481 nan 8.300 nan 0.000 0.459 307 I N 3.020 123.771 120.570 0.300 0.000 2.468 307 I HA 0.401 4.170 4.170 -0.669 0.000 0.284 307 I C -0.693 175.581 176.117 0.262 0.000 1.038 307 I CA -0.229 61.225 61.300 0.258 0.000 1.083 307 I CB 1.103 39.253 38.000 0.250 0.000 1.223 307 I HN 0.394 nan 8.210 nan 0.000 0.443 308 I N 7.012 127.727 120.570 0.240 0.000 2.742 308 I HA -0.075 3.693 4.170 -0.669 0.000 0.287 308 I C 0.689 176.995 176.117 0.314 0.000 1.186 308 I CA 0.444 61.895 61.300 0.251 0.000 1.417 308 I CB 0.057 38.165 38.000 0.180 0.000 1.377 308 I HN 0.463 nan 8.210 nan 0.000 0.556 309 K N 5.675 126.237 120.400 0.270 0.000 2.448 309 K HA 0.037 3.955 4.320 -0.669 0.000 0.278 309 K C 0.068 176.792 176.600 0.207 0.000 1.009 309 K CA -0.201 56.216 56.287 0.217 0.000 0.995 309 K CB 0.430 33.048 32.500 0.197 0.000 0.917 309 K HN 0.287 nan 8.250 nan 0.000 0.481 310 K N 2.392 122.874 120.400 0.136 0.000 2.485 310 K HA -0.082 3.837 4.320 -0.669 0.000 0.277 310 K C -0.655 176.002 176.600 0.094 0.000 0.990 310 K CA 0.700 57.049 56.287 0.104 0.000 0.994 310 K CB 0.295 32.780 32.500 -0.025 0.000 0.906 310 K HN 0.566 nan 8.250 nan 0.000 0.488 311 D N 1.390 121.847 120.400 0.095 0.000 2.737 311 D HA -0.150 4.089 4.640 -0.669 0.000 0.238 311 D C -0.325 176.017 176.300 0.070 0.000 1.157 311 D CA 1.398 55.439 54.000 0.068 0.000 0.694 311 D CB -1.061 39.767 40.800 0.046 0.000 1.021 311 D HN 0.556 nan 8.370 nan 0.000 0.420 312 S N -1.830 113.919 115.700 0.082 0.000 2.666 312 S HA 0.380 4.449 4.470 -0.669 0.000 0.239 312 S C 1.708 176.322 174.600 0.023 0.000 1.031 312 S CA 0.812 59.059 58.200 0.079 0.000 1.015 312 S CB 1.139 64.425 63.200 0.144 0.000 0.981 312 S HN 0.749 nan 8.310 nan 0.000 0.547 313 G N 1.363 110.173 108.800 0.017 0.000 2.230 313 G HA2 -0.300 3.259 3.960 -0.669 0.000 0.270 313 G HA3 -0.300 3.259 3.960 -0.669 0.000 0.270 313 G C 0.219 175.088 174.900 -0.052 0.000 0.987 313 G CA 0.751 45.842 45.100 -0.015 0.000 0.664 313 G HN 0.928 nan 8.290 nan 0.000 0.539 314 V N 1.066 120.939 119.914 -0.068 0.000 2.649 314 V HA 0.533 4.252 4.120 -0.669 0.000 0.292 314 V C 0.894 176.959 176.094 -0.049 0.000 1.055 314 V CA -0.417 61.811 62.300 -0.120 0.000 1.023 314 V CB 1.755 33.428 31.823 -0.250 0.000 0.992 314 V HN 0.255 nan 8.190 nan 0.000 0.480 315 I N 4.334 124.872 120.570 -0.054 0.000 2.354 315 I HA 0.381 4.150 4.170 -0.669 0.000 0.286 315 I C 1.449 177.554 176.117 -0.019 0.000 1.007 315 I CA -0.558 60.724 61.300 -0.030 0.000 1.167 315 I CB 1.338 39.320 38.000 -0.031 0.000 1.320 315 I HN 0.688 nan 8.210 nan 0.000 0.458 316 R N 5.087 125.580 120.500 -0.012 0.000 2.159 316 R HA -0.217 3.722 4.340 -0.669 0.000 0.249 316 R C 1.499 177.802 176.300 0.005 0.000 1.136 316 R CA 1.937 58.037 56.100 0.001 0.000 0.951 316 R CB -0.013 30.281 30.300 -0.009 0.000 0.876 316 R HN 0.536 nan 8.270 nan 0.000 0.440 317 K N 0.079 120.477 120.400 -0.003 0.000 2.555 317 K HA -0.077 3.841 4.320 -0.669 0.000 0.193 317 K C 1.883 178.483 176.600 0.001 0.000 1.032 317 K CA 0.336 56.624 56.287 0.002 0.000 1.004 317 K CB 0.212 32.712 32.500 -0.000 0.000 0.804 317 K HN 0.213 nan 8.250 nan 0.000 0.496 318 Q N 0.250 120.047 119.800 -0.005 0.000 2.107 318 Q HA 0.034 3.972 4.340 -0.669 0.000 0.195 318 Q C 2.027 178.026 176.000 -0.001 0.000 0.964 318 Q CA 0.791 56.589 55.803 -0.010 0.000 0.833 318 Q CB 0.033 28.755 28.738 -0.027 0.000 0.910 318 Q HN 0.316 nan 8.270 nan 0.000 0.465 319 L N 0.345 121.571 121.223 0.005 0.000 2.079 319 L HA -0.193 3.746 4.340 -0.669 0.000 0.210 319 L C 2.423 179.300 176.870 0.012 0.000 1.081 319 L CA 0.852 55.702 54.840 0.016 0.000 0.752 319 L CB -0.606 41.474 42.059 0.034 0.000 0.896 319 L HN 0.028 nan 8.230 nan 0.000 0.433 320 V N -0.351 119.573 119.914 0.017 0.000 2.261 320 V HA -0.302 3.417 4.120 -0.669 0.000 0.246 320 V C 2.365 178.471 176.094 0.020 0.000 1.047 320 V CA 1.896 64.209 62.300 0.023 0.000 1.015 320 V CB -0.526 31.314 31.823 0.028 0.000 0.642 320 V HN 0.422 nan 8.190 nan 0.000 0.446 321 E N 0.568 120.777 120.200 0.016 0.000 2.026 321 E HA -0.290 3.658 4.350 -0.669 0.000 0.206 321 E C 2.100 178.710 176.600 0.017 0.000 1.028 321 E CA 2.181 58.592 56.400 0.017 0.000 0.845 321 E CB -0.333 29.374 29.700 0.012 0.000 0.772 321 E HN 0.696 nan 8.360 nan 0.000 0.462 322 N N 0.080 118.786 118.700 0.011 0.000 2.064 322 N HA -0.270 4.069 4.740 -0.669 0.000 0.200 322 N C 2.043 177.553 175.510 0.000 0.000 1.028 322 N CA 1.675 54.729 53.050 0.006 0.000 0.880 322 N CB -0.409 38.078 38.487 0.001 0.000 1.062 322 N HN 0.119 nan 8.380 nan 0.000 0.454 323 L N 0.951 122.170 121.223 -0.006 0.000 2.042 323 L HA -0.180 3.758 4.340 -0.669 0.000 0.210 323 L C 2.043 178.926 176.870 0.022 0.000 1.076 323 L CA 0.998 55.831 54.840 -0.012 0.000 0.749 323 L CB -0.621 41.427 42.059 -0.019 0.000 0.893 323 L HN 0.269 nan 8.230 nan 0.000 0.432 324 N N 0.152 118.872 118.700 0.033 0.000 2.084 324 N HA -0.134 4.205 4.740 -0.669 0.000 0.190 324 N C 1.967 177.513 175.510 0.060 0.000 1.030 324 N CA 1.811 54.891 53.050 0.050 0.000 0.849 324 N CB -0.375 38.139 38.487 0.044 0.000 1.012 324 N HN 0.329 nan 8.380 nan 0.000 0.423 325 S N 0.698 116.428 115.700 0.050 0.000 2.469 325 S HA 0.002 4.071 4.470 -0.669 0.000 0.238 325 S C 1.731 176.380 174.600 0.080 0.000 0.998 325 S CA 0.907 59.140 58.200 0.056 0.000 0.957 325 S CB -0.078 63.148 63.200 0.042 0.000 0.764 325 S HN 0.443 nan 8.310 nan 0.000 0.514 326 A N 0.513 123.385 122.820 0.087 0.000 2.348 326 A HA 0.611 4.530 4.320 -0.669 0.000 0.224 326 A C 1.440 179.165 177.584 0.235 0.000 1.227 326 A CA 0.219 52.345 52.037 0.149 0.000 0.885 326 A CB -0.591 18.418 19.000 0.016 0.000 0.933 326 A HN 1.058 nan 8.150 nan 0.000 0.506 327 G N -0.010 108.890 108.800 0.165 0.000 2.198 327 G HA2 -0.183 3.376 3.960 -0.669 0.000 0.257 327 G HA3 -0.183 3.376 3.960 -0.669 0.000 0.257 327 G C -0.126 174.899 174.900 0.209 0.000 1.042 327 G CA 0.308 45.513 45.100 0.175 0.000 0.791 327 G HN 0.435 nan 8.290 nan 0.000 0.502 328 I N 0.368 121.030 120.570 0.153 0.000 2.339 328 I HA 0.335 4.103 4.170 -0.669 0.000 0.290 328 I C 0.438 176.599 176.117 0.073 0.000 0.994 328 I CA -0.610 60.768 61.300 0.130 0.000 1.191 328 I CB 1.624 39.644 38.000 0.033 0.000 1.343 328 I HN 0.151 nan 8.210 nan 0.000 0.458 329 E N 5.284 125.537 120.200 0.088 0.000 2.259 329 E HA 0.388 4.336 4.350 -0.669 0.000 0.281 329 E C -0.857 175.748 176.600 0.007 0.000 1.027 329 E CA -0.334 56.108 56.400 0.070 0.000 0.838 329 E CB 1.326 31.094 29.700 0.114 0.000 1.066 329 E HN 0.772 nan 8.360 nan 0.000 0.401 330 C N 2.832 122.157 119.300 0.042 0.000 3.241 330 C HA 0.916 4.974 4.460 -0.669 0.000 0.312 330 C C -1.085 173.979 174.990 0.122 0.000 1.350 330 C CA -0.847 58.204 59.018 0.055 0.000 1.415 330 C CB 1.297 29.057 27.740 0.032 0.000 1.770 330 C HN 1.075 nan 8.230 nan 0.000 0.466 331 R N -0.071 120.543 120.500 0.190 0.000 2.728 331 R HA 0.698 4.636 4.340 -0.669 0.000 0.274 331 R C -3.433 172.991 176.300 0.207 0.000 1.030 331 R CA -1.169 55.047 56.100 0.193 0.000 0.876 331 R CB 0.348 30.783 30.300 0.225 0.000 1.259 331 R HN 0.422 nan 8.270 nan 0.000 0.468 332 P HA 0.073 nan 4.420 nan 0.000 0.267 332 P C -0.388 176.964 177.300 0.085 0.000 1.200 332 P CA 0.048 63.212 63.100 0.107 0.000 0.772 332 P CB 0.365 32.112 31.700 0.078 0.000 0.855 333 I N 3.570 124.185 120.570 0.075 0.000 2.581 333 I HA -0.078 3.690 4.170 -0.669 0.000 0.285 333 I C 1.142 177.216 176.117 -0.070 0.000 1.129 333 I CA 0.255 61.545 61.300 -0.017 0.000 1.397 333 I CB -0.505 37.525 38.000 0.049 0.000 1.399 333 I HN 0.329 nan 8.210 nan 0.000 0.537 334 V N 3.508 123.308 119.914 -0.191 0.000 0.689 334 V HA -0.433 3.285 4.120 -0.669 0.000 0.092 334 V C 1.232 177.377 176.094 0.085 0.000 0.807 334 V CA 2.136 64.400 62.300 -0.060 0.000 3.104 334 V CB -1.707 30.095 31.823 -0.035 0.000 0.206 334 V HN 0.983 nan 8.190 nan 0.000 0.123 335 T N -1.191 113.432 114.554 0.114 0.000 3.145 335 T HA 0.577 4.526 4.350 -0.669 0.000 0.281 335 T C 0.986 175.721 174.700 0.058 0.000 1.003 335 T CA 1.335 63.499 62.100 0.107 0.000 0.901 335 T CB 0.480 69.404 68.868 0.092 0.000 1.112 335 T HN 2.835 nan 8.240 nan 0.000 0.535 336 G N 2.533 111.365 108.800 0.052 0.000 2.512 336 G HA2 -0.262 3.297 3.960 -0.669 0.000 0.254 336 G HA3 -0.262 3.297 3.960 -0.669 0.000 0.254 336 G C -0.358 174.561 174.900 0.032 0.000 1.199 336 G CA -0.218 44.899 45.100 0.029 0.000 0.941 336 G HN 0.731 nan 8.290 nan 0.000 0.569 337 N N 1.306 119.997 118.700 -0.015 0.000 2.402 337 N HA 0.284 4.623 4.740 -0.669 0.000 0.259 337 N C 1.099 176.548 175.510 -0.102 0.000 1.167 337 N CA 0.122 53.146 53.050 -0.043 0.000 0.949 337 N CB -0.125 38.312 38.487 -0.084 0.000 1.212 337 N HN 0.547 nan 8.380 nan 0.000 0.493 338 F N 3.737 123.594 119.950 -0.156 0.000 2.236 338 F HA -0.113 4.013 4.527 -0.669 0.000 0.302 338 F C 1.374 176.928 175.800 -0.409 0.000 1.073 338 F CA 1.104 58.956 58.000 -0.246 0.000 1.336 338 F CB 0.202 39.060 39.000 -0.236 0.000 1.040 338 F HN 0.530 nan 8.300 nan 0.000 0.507 339 L N 0.622 121.554 121.223 -0.484 0.000 2.610 339 L HA -0.096 3.842 4.340 -0.669 0.000 0.232 339 L C 2.078 178.662 176.870 -0.476 0.000 1.149 339 L CA 0.849 55.331 54.840 -0.597 0.000 0.872 339 L CB -0.702 41.057 42.059 -0.499 0.000 0.992 339 L HN 0.162 nan 8.230 nan 0.000 0.447 340 K N -1.817 118.331 120.400 -0.421 0.000 2.459 340 K HA 0.039 3.958 4.320 -0.669 0.000 0.193 340 K C 0.378 176.767 176.600 -0.351 0.000 1.030 340 K CA 0.273 56.377 56.287 -0.305 0.000 1.026 340 K CB -0.087 32.280 32.500 -0.221 0.000 0.809 340 K HN 0.136 nan 8.250 nan 0.000 0.504 341 N N 2.998 121.367 118.700 -0.550 0.000 3.245 341 N HA -0.031 4.307 4.740 -0.669 0.000 0.296 341 N C 0.676 175.953 175.510 -0.388 0.000 1.254 341 N CA 0.463 53.205 53.050 -0.512 0.000 1.190 341 N CB 1.069 39.065 38.487 -0.820 0.000 1.460 341 N HN 0.398 nan 8.380 nan 0.000 0.538 342 T N -1.931 112.467 114.554 -0.259 0.000 2.737 342 T HA -0.179 3.770 4.350 -0.669 0.000 0.269 342 T C 1.112 175.741 174.700 -0.118 0.000 1.040 342 T CA 1.213 63.207 62.100 -0.176 0.000 1.142 342 T CB 0.130 68.926 68.868 -0.120 0.000 0.861 342 T HN 0.131 nan 8.240 nan 0.000 0.456 343 D N 0.722 121.068 120.400 -0.089 0.000 2.084 343 D HA -0.024 4.215 4.640 -0.669 0.000 0.196 343 D C 2.305 178.647 176.300 0.069 0.000 0.985 343 D CA 0.985 54.968 54.000 -0.028 0.000 0.826 343 D CB -0.812 39.986 40.800 -0.002 0.000 0.978 343 D HN 0.341 nan 8.370 nan 0.000 0.456 344 V N 0.923 120.928 119.914 0.151 0.000 2.667 344 V HA -0.148 3.570 4.120 -0.669 0.000 0.252 344 V C 2.130 178.566 176.094 0.570 0.000 1.065 344 V CA 0.781 63.351 62.300 0.451 0.000 1.083 344 V CB -0.201 31.894 31.823 0.455 0.000 0.692 344 V HN 0.056 nan 8.190 nan 0.000 0.468 345 L N 0.517 121.840 121.223 0.167 0.000 2.042 345 L HA -0.127 3.811 4.340 -0.669 0.000 0.210 345 L C 2.497 179.537 176.870 0.283 0.000 1.076 345 L CA 1.800 56.660 54.840 0.034 0.000 0.749 345 L CB -1.282 40.547 42.059 -0.382 0.000 0.893 345 L HN 0.353 nan 8.230 nan 0.000 0.432 346 K N -0.971 119.471 120.400 0.071 0.000 2.366 346 K HA -0.211 3.707 4.320 -0.669 0.000 0.202 346 K C 1.695 178.245 176.600 -0.083 0.000 1.045 346 K CA 1.307 57.559 56.287 -0.058 0.000 0.934 346 K CB -0.583 31.738 32.500 -0.298 0.000 0.746 346 K HN 0.408 nan 8.250 nan 0.000 0.470 347 Y N -0.736 119.729 120.300 0.275 0.000 2.462 347 Y HA 0.172 4.321 4.550 -0.668 0.000 0.261 347 Y C 0.678 176.665 175.900 0.145 0.000 1.146 347 Y CA -0.508 57.676 58.100 0.139 0.000 1.283 347 Y CB 0.106 38.567 38.460 0.001 0.000 1.090 347 Y HN -0.173 nan 8.280 nan 0.000 0.526 348 F N 0.220 120.346 119.950 0.293 0.000 2.403 348 F HA 0.268 4.394 4.527 -0.669 0.000 0.326 348 F C 0.463 176.476 175.800 0.355 0.000 1.081 348 F CA -1.601 56.586 58.000 0.312 0.000 1.041 348 F CB 0.588 39.774 39.000 0.311 0.000 1.234 348 F HN -0.233 nan 8.300 nan 0.000 0.503 349 D N 1.654 122.353 120.400 0.498 0.000 2.622 349 D HA 0.123 4.362 4.640 -0.669 0.000 0.262 349 D C -1.120 175.397 176.300 0.362 0.000 1.189 349 D CA -0.092 54.097 54.000 0.315 0.000 0.985 349 D CB -0.547 40.371 40.800 0.196 0.000 0.994 349 D HN 0.355 nan 8.370 nan 0.000 0.513 350 Y N -0.630 119.811 120.300 0.236 0.000 2.659 350 Y HA 0.804 4.953 4.550 -0.669 0.000 0.333 350 Y C -0.510 175.501 175.900 0.185 0.000 1.064 350 Y CA -1.106 57.132 58.100 0.229 0.000 1.141 350 Y CB 1.346 40.025 38.460 0.364 0.000 1.316 350 Y HN -0.057 nan 8.280 nan 0.000 0.509 351 T N 0.224 114.901 114.554 0.206 0.000 2.821 351 T HA 0.619 4.568 4.350 -0.669 0.000 0.306 351 T C -2.246 172.639 174.700 0.308 0.000 1.313 351 T CA -0.596 61.535 62.100 0.052 0.000 1.012 351 T CB 1.321 70.189 68.868 -0.000 0.000 1.298 351 T HN 0.727 nan 8.240 nan 0.000 0.502 352 V N 3.184 123.204 119.914 0.178 0.000 2.448 352 V HA 0.424 4.142 4.120 -0.669 0.000 0.295 352 V C -0.301 175.886 176.094 0.154 0.000 1.025 352 V CA -0.788 61.639 62.300 0.213 0.000 0.859 352 V CB 1.090 32.983 31.823 0.117 0.000 0.988 352 V HN 1.004 nan 8.190 nan 0.000 0.431 353 H N 6.254 125.384 119.070 0.099 0.000 2.690 353 H HA 0.304 4.459 4.556 -0.669 0.000 0.314 353 H C 0.995 176.347 175.328 0.040 0.000 1.069 353 H CA 1.161 57.242 56.048 0.056 0.000 1.436 353 H CB 0.477 30.269 29.762 0.049 0.000 1.462 353 H HN 0.808 nan 8.280 nan 0.000 0.511 354 N N 2.998 121.399 118.700 -0.498 0.000 2.635 354 N HA -0.372 3.966 4.740 -0.669 0.000 0.174 354 N C -0.818 174.627 175.510 -0.109 0.000 0.435 354 N CA 2.608 55.462 53.050 -0.328 0.000 1.657 354 N CB -1.136 37.176 38.487 -0.291 0.000 1.371 354 N HN 0.954 nan 8.380 nan 0.000 0.396 355 N N -1.888 116.792 118.700 -0.033 0.000 3.278 355 N HA 0.572 4.911 4.740 -0.669 0.000 0.307 355 N C -0.727 174.800 175.510 0.029 0.000 1.551 355 N CA -0.112 52.935 53.050 -0.005 0.000 0.794 355 N CB 1.401 39.881 38.487 -0.010 0.000 1.770 355 N HN 0.602 nan 8.380 nan 0.000 0.612 356 V N -3.915 116.010 119.914 0.018 0.000 2.792 356 V HA 0.441 4.159 4.120 -0.669 0.000 0.360 356 V C -0.459 175.652 176.094 0.029 0.000 1.306 356 V CA -0.480 61.835 62.300 0.026 0.000 1.245 356 V CB 0.101 31.923 31.823 -0.001 0.000 1.382 356 V HN 0.521 nan 8.190 nan 0.000 0.636 357 D N 1.520 121.941 120.400 0.035 0.000 2.149 357 D HA -0.135 4.104 4.640 -0.669 0.000 0.198 357 D C 1.835 178.188 176.300 0.090 0.000 0.990 357 D CA 1.768 55.798 54.000 0.051 0.000 0.839 357 D CB 0.024 40.845 40.800 0.035 0.000 0.948 357 D HN 0.488 nan 8.370 nan 0.000 0.460 358 N N 0.564 119.308 118.700 0.074 0.000 2.058 358 N HA -0.102 4.237 4.740 -0.669 0.000 0.191 358 N C 1.754 177.342 175.510 0.130 0.000 1.037 358 N CA 1.465 54.574 53.050 0.099 0.000 0.848 358 N CB -0.528 37.995 38.487 0.061 0.000 1.021 358 N HN 0.144 nan 8.380 nan 0.000 0.422 359 A N 1.034 123.904 122.820 0.083 0.000 1.933 359 A HA -0.147 3.772 4.320 -0.669 0.000 0.218 359 A C 2.131 179.745 177.584 0.050 0.000 1.175 359 A CA 1.490 53.566 52.037 0.064 0.000 0.628 359 A CB -0.555 18.470 19.000 0.041 0.000 0.814 359 A HN 0.353 nan 8.150 nan 0.000 0.444 360 E N -1.877 118.353 120.200 0.049 0.000 2.110 360 E HA -0.204 3.745 4.350 -0.669 0.000 0.193 360 E C 1.786 178.411 176.600 0.042 0.000 0.988 360 E CA 1.506 57.922 56.400 0.026 0.000 0.804 360 E CB -0.263 29.451 29.700 0.025 0.000 0.745 360 E HN 0.802 nan 8.360 nan 0.000 0.458 361 Y N 0.726 121.031 120.300 0.008 0.000 2.220 361 Y HA -0.105 4.043 4.550 -0.669 0.000 0.291 361 Y C 2.046 177.965 175.900 0.031 0.000 1.129 361 Y CA 1.156 59.268 58.100 0.020 0.000 1.161 361 Y CB -0.006 38.469 38.460 0.025 0.000 0.997 361 Y HN 0.035 nan 8.280 nan 0.000 0.522 362 L N -0.158 121.154 121.223 0.149 0.000 2.083 362 L HA -0.196 3.742 4.340 -0.669 0.000 0.209 362 L C 1.905 178.764 176.870 -0.018 0.000 1.083 362 L CA 2.354 57.244 54.840 0.084 0.000 0.752 362 L CB -0.531 41.591 42.059 0.106 0.000 0.899 362 L HN 0.239 nan 8.230 nan 0.000 0.433 363 D N -0.336 120.048 120.400 -0.026 0.000 2.149 363 D HA -0.213 4.026 4.640 -0.669 0.000 0.198 363 D C 1.874 178.126 176.300 -0.080 0.000 0.990 363 D CA 1.359 55.332 54.000 -0.045 0.000 0.839 363 D CB 0.213 40.985 40.800 -0.047 0.000 0.948 363 D HN 0.341 nan 8.370 nan 0.000 0.460 364 K N -0.686 119.623 120.400 -0.152 0.000 2.352 364 K HA 0.144 4.063 4.320 -0.669 0.000 0.194 364 K C 0.635 177.109 176.600 -0.210 0.000 1.038 364 K CA 0.228 56.413 56.287 -0.170 0.000 1.023 364 K CB 0.476 32.869 32.500 -0.179 0.000 0.840 364 K HN 0.201 nan 8.250 nan 0.000 0.519 365 N N 0.773 119.294 118.700 -0.299 0.000 2.170 365 N HA 0.059 4.398 4.740 -0.669 0.000 0.222 365 N C 0.207 175.699 175.510 -0.030 0.000 1.218 365 N CA 0.053 52.965 53.050 -0.231 0.000 0.889 365 N CB 1.635 39.818 38.487 -0.507 0.000 1.083 365 N HN 0.038 nan 8.380 nan 0.000 0.520 366 G N 1.064 109.870 108.800 0.009 0.000 2.388 366 G HA2 0.636 4.194 3.960 -0.669 0.000 0.330 366 G HA3 0.636 4.194 3.960 -0.669 0.000 0.330 366 G C -0.666 174.310 174.900 0.127 0.000 1.142 366 G CA -0.226 44.934 45.100 0.101 0.000 0.908 366 G HN 0.012 nan 8.290 nan 0.000 0.473 367 L N -0.102 121.240 121.223 0.198 0.000 2.341 367 L HA 0.840 4.779 4.340 -0.669 0.000 0.254 367 L C -0.888 176.170 176.870 0.315 0.000 1.040 367 L CA -1.258 53.718 54.840 0.227 0.000 0.837 367 L CB 1.842 44.014 42.059 0.189 0.000 1.425 367 L HN 0.524 nan 8.230 nan 0.000 0.414 368 F N 0.849 120.853 119.950 0.091 0.000 2.608 368 F HA 0.849 4.975 4.527 -0.670 0.000 0.309 368 F C -1.269 174.533 175.800 0.003 0.000 1.103 368 F CA -0.739 57.280 58.000 0.031 0.000 0.954 368 F CB 1.985 40.999 39.000 0.023 0.000 1.267 368 F HN 0.493 nan 8.300 nan 0.000 0.444 369 V N 2.241 121.584 119.914 -0.952 0.000 2.876 369 V HA 0.971 4.690 4.120 -0.669 0.000 0.312 369 V C 0.042 175.422 176.094 -1.189 0.000 1.085 369 V CA -0.434 61.402 62.300 -0.773 0.000 0.945 369 V CB 0.977 32.493 31.823 -0.511 0.000 1.017 369 V HN 1.124 nan 8.190 nan 0.000 0.428 370 G N 1.375 109.748 108.800 -0.712 0.000 2.599 370 G HA2 0.471 4.030 3.960 -0.669 0.000 0.264 370 G HA3 0.471 4.030 3.960 -0.669 0.000 0.264 370 G C -0.693 173.827 174.900 -0.633 0.000 1.200 370 G CA -0.373 44.304 45.100 -0.705 0.000 0.896 370 G HN 0.945 nan 8.290 nan 0.000 0.536 371 N N -1.234 116.918 118.700 -0.914 0.000 2.240 371 N HA 0.412 4.751 4.740 -0.669 0.000 0.302 371 N C -0.881 174.097 175.510 -0.887 0.000 1.106 371 N CA -0.619 51.988 53.050 -0.738 0.000 0.778 371 N CB 1.522 39.470 38.487 -0.899 0.000 1.431 371 N HN 0.575 nan 8.380 nan 0.000 0.479 372 H N -0.132 118.790 119.070 -0.247 0.000 2.906 372 H HA 0.235 4.389 4.556 -0.670 0.000 0.337 372 H C -0.316 174.869 175.328 -0.238 0.000 1.257 372 H CA -0.485 55.392 56.048 -0.285 0.000 1.192 372 H CB 1.404 31.012 29.762 -0.257 0.000 1.912 372 H HN 0.505 nan 8.280 nan 0.000 0.573 373 Q N 1.406 121.117 119.800 -0.148 0.000 2.242 373 Q HA 0.203 4.142 4.340 -0.669 0.000 0.246 373 Q C 0.044 176.027 176.000 -0.029 0.000 0.883 373 Q CA -0.015 55.717 55.803 -0.118 0.000 0.984 373 Q CB -0.923 27.595 28.738 -0.367 0.000 1.096 373 Q HN 0.553 nan 8.270 nan 0.000 0.452 374 I N -2.504 118.032 120.570 -0.057 0.000 2.892 374 I HA 0.503 4.271 4.170 -0.669 0.000 0.306 374 I C -0.240 175.781 176.117 -0.159 0.000 1.078 374 I CA -1.365 59.888 61.300 -0.079 0.000 1.032 374 I CB 1.876 39.810 38.000 -0.111 0.000 1.229 374 I HN -0.033 nan 8.210 nan 0.000 0.435 375 E N 5.156 125.219 120.200 -0.228 0.000 2.414 375 E HA 0.130 4.079 4.350 -0.669 0.000 0.263 375 E C -0.606 175.694 176.600 -0.500 0.000 1.000 375 E CA -0.205 55.882 56.400 -0.521 0.000 0.914 375 E CB 1.285 30.634 29.700 -0.587 0.000 0.948 375 E HN 0.703 nan 8.360 nan 0.000 0.444 376 L N 2.434 123.273 121.223 -0.641 0.000 3.288 376 L HA 0.177 4.115 4.340 -0.669 0.000 0.293 376 L C 0.507 177.247 176.870 -0.217 0.000 1.294 376 L CA -0.404 54.233 54.840 -0.339 0.000 1.006 376 L CB -0.278 41.693 42.059 -0.146 0.000 1.407 376 L HN 0.460 nan 8.230 nan 0.000 0.592 377 F N 0.608 120.477 119.950 -0.135 0.000 2.095 377 F HA -0.204 3.922 4.527 -0.668 0.000 0.298 377 F C 2.319 178.159 175.800 0.067 0.000 1.104 377 F CA 1.374 59.194 58.000 -0.300 0.000 1.232 377 F CB -0.525 38.102 39.000 -0.622 0.000 0.987 377 F HN 0.184 nan 8.300 nan 0.000 0.475 378 D N 0.323 120.841 120.400 0.197 0.000 2.088 378 D HA -0.168 4.071 4.640 -0.669 0.000 0.191 378 D C 2.238 178.668 176.300 0.216 0.000 0.992 378 D CA 1.708 55.811 54.000 0.172 0.000 0.831 378 D CB -0.248 40.595 40.800 0.072 0.000 0.973 378 D HN 0.322 nan 8.370 nan 0.000 0.447 379 E N 0.422 120.706 120.200 0.139 0.000 2.118 379 E HA -0.194 3.755 4.350 -0.669 0.000 0.195 379 E C 2.631 179.485 176.600 0.423 0.000 0.992 379 E CA 0.677 57.198 56.400 0.203 0.000 0.804 379 E CB -0.626 28.955 29.700 -0.199 0.000 0.741 379 E HN 0.443 nan 8.360 nan 0.000 0.458 380 I N 1.716 122.534 120.570 0.413 0.000 2.315 380 I HA -0.215 3.554 4.170 -0.669 0.000 0.248 380 I C 1.937 178.315 176.117 0.436 0.000 1.117 380 I CA 1.175 62.795 61.300 0.533 0.000 1.404 380 I CB -0.170 38.185 38.000 0.592 0.000 1.071 380 I HN -0.073 nan 8.210 nan 0.000 0.419 381 D N 0.117 120.766 120.400 0.415 0.000 2.097 381 D HA -0.249 3.990 4.640 -0.669 0.000 0.195 381 D C 1.928 178.395 176.300 0.279 0.000 0.989 381 D CA 1.391 55.562 54.000 0.286 0.000 0.827 381 D CB -0.349 40.624 40.800 0.288 0.000 0.966 381 D HN 0.298 nan 8.370 nan 0.000 0.456 382 Y N 1.171 121.577 120.300 0.177 0.000 2.274 382 Y HA -0.118 4.030 4.550 -0.669 0.000 0.290 382 Y C 2.068 178.073 175.900 0.175 0.000 1.145 382 Y CA 0.589 58.780 58.100 0.152 0.000 1.203 382 Y CB -0.473 38.082 38.460 0.158 0.000 0.984 382 Y HN -0.065 nan 8.280 nan 0.000 0.533 383 L N 0.180 121.539 121.223 0.227 0.000 2.141 383 L HA -0.094 3.844 4.340 -0.669 0.000 0.209 383 L C 2.271 179.217 176.870 0.127 0.000 1.094 383 L CA 1.527 56.469 54.840 0.171 0.000 0.763 383 L CB -0.548 41.751 42.059 0.399 0.000 0.908 383 L HN -0.087 nan 8.230 nan 0.000 0.437 384 R N 0.063 120.584 120.500 0.034 0.000 2.189 384 R HA -0.044 3.895 4.340 -0.669 0.000 0.218 384 R C 1.997 178.219 176.300 -0.130 0.000 1.074 384 R CA 0.868 56.823 56.100 -0.243 0.000 0.991 384 R CB -0.357 29.709 30.300 -0.390 0.000 0.883 384 R HN 0.547 nan 8.270 nan 0.000 0.457 385 E N -0.425 119.744 120.200 -0.052 0.000 2.042 385 E HA -0.054 3.894 4.350 -0.669 0.000 0.189 385 E C 2.041 178.615 176.600 -0.043 0.000 0.974 385 E CA 0.862 57.246 56.400 -0.027 0.000 0.806 385 E CB -0.237 29.491 29.700 0.047 0.000 0.769 385 E HN 0.021 nan 8.360 nan 0.000 0.451 386 V N 2.100 121.940 119.914 -0.123 0.000 2.287 386 V HA -0.198 3.521 4.120 -0.669 0.000 0.248 386 V C 1.751 177.837 176.094 -0.012 0.000 1.053 386 V CA 1.191 63.423 62.300 -0.113 0.000 1.027 386 V CB -0.452 31.237 31.823 -0.223 0.000 0.646 386 V HN 0.201 nan 8.190 nan 0.000 0.447 387 L N 1.546 122.773 121.223 0.007 0.000 2.404 387 L HA 0.290 4.229 4.340 -0.669 0.000 0.277 387 L C 0.018 176.980 176.870 0.155 0.000 1.184 387 L CA 0.216 55.109 54.840 0.089 0.000 1.013 387 L CB -0.087 41.968 42.059 -0.007 0.000 1.318 387 L HN 0.212 nan 8.230 nan 0.000 0.435 388 K N 0.000 120.521 120.400 0.202 0.000 2.780 388 K HA 0.000 3.919 4.320 -0.669 0.000 0.191 388 K CA 0.000 56.369 56.287 0.137 0.000 0.838 388 K CB 0.000 32.526 32.500 0.042 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543