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 2afa_1_D DATA FIRST_RESID 3 DATA SEQUENCE LKWFNTLSHN RWLEQETDRI FNFGKNAVVP TGFGWLGNKG QIKEEXGTHL DATA SEQUENCE WITARXLHVY SVAASXGRPG AYDLVDHGIK AXNGALRDKK YGGWYACVND DATA SEQUENCE QGVVDASKQG YQHFFALLGA ASAVTTGHPE ARKLLDYTIE VIEKYFWSEE DATA SEQUENCE EQXCLESWDE AFSQTEDYRG GNANXHAVEA FLIVYDVTHD KKWLDRALRI DATA SEQUENCE ASVIIHDVAR NGDYRVNEHF DSQWNPIRDY NKDNPAHRFR AYGGTPGHWI DATA SEQUENCE EWGRLXLHLH AALEARFETP PAWLLEDAKG LFHATIRDAW APDGADGFVY DATA SEQUENCE SVXDWDGKPI VRERVRWPIV EAXGTAYALY TLTDDSQYEE WYQKWWDYCI DATA SEQUENCE KYLXDYENGS WWQELDADNK VTTXXXXGKQ DIYHLLHCLV IPRLPLAPGL DATA SEQUENCE APAVAAGLLD INA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.727 176.870 -0.239 0.000 1.165 3 L CA 0.000 54.692 54.840 -0.246 0.000 0.813 3 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 4 K N 0.551 120.930 120.400 -0.036 0.000 2.334 4 K HA 0.238 4.558 4.320 -0.000 0.000 0.265 4 K C -0.290 176.477 176.600 0.278 0.000 1.039 4 K CA -0.382 55.934 56.287 0.047 0.000 0.920 4 K CB 1.397 33.950 32.500 0.089 0.000 1.160 4 K HN 0.235 nan 8.250 nan 0.000 0.451 5 W N 1.383 122.543 121.300 -0.234 0.000 3.471 5 W HA 0.198 4.858 4.660 -0.000 0.000 0.230 5 W C 0.135 176.609 176.519 -0.075 0.000 1.105 5 W CA -0.511 56.664 57.345 -0.283 0.000 1.631 5 W CB -0.234 28.838 29.460 -0.647 0.000 0.848 5 W HN 0.329 nan 8.180 nan 0.000 0.766 6 F N 2.731 122.754 119.950 0.121 0.000 2.607 6 F HA -0.013 4.514 4.527 -0.000 0.000 0.374 6 F C 1.320 177.243 175.800 0.205 0.000 1.104 6 F CA 0.441 58.510 58.000 0.114 0.000 1.296 6 F CB -0.748 38.176 39.000 -0.127 0.000 1.085 6 F HN 0.144 nan 8.300 nan 0.000 0.584 7 N N -1.204 117.774 118.700 0.465 0.000 2.741 7 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 7 N C -0.639 175.021 175.510 0.249 0.000 1.115 7 N CA 0.728 53.972 53.050 0.323 0.000 0.724 7 N CB -1.157 37.516 38.487 0.311 0.000 1.090 7 N HN 0.700 nan 8.380 nan 0.000 0.558 8 T N -2.532 112.177 114.554 0.258 0.000 2.797 8 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 8 T C 1.178 175.974 174.700 0.160 0.000 0.991 8 T CA -0.998 61.215 62.100 0.188 0.000 0.979 8 T CB 1.895 70.868 68.868 0.174 0.000 0.943 8 T HN 0.076 nan 8.240 nan 0.000 0.444 9 L N 2.228 123.517 121.223 0.111 0.000 2.083 9 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 9 L C 3.069 179.975 176.870 0.060 0.000 1.083 9 L CA 1.613 56.501 54.840 0.080 0.000 0.752 9 L CB -0.684 41.411 42.059 0.060 0.000 0.899 9 L HN 0.925 nan 8.230 nan 0.000 0.433 10 S N -1.238 114.494 115.700 0.053 0.000 2.368 10 S HA -0.301 4.169 4.470 -0.000 0.000 0.225 10 S C 1.915 176.524 174.600 0.016 0.000 1.030 10 S CA 1.530 59.743 58.200 0.022 0.000 0.999 10 S CB -0.642 62.559 63.200 0.000 0.000 0.844 10 S HN 0.543 nan 8.310 nan 0.000 0.459 11 H N 2.341 121.365 119.070 -0.076 0.000 2.363 11 H HA 0.154 4.710 4.556 -0.000 0.000 0.301 11 H C 1.866 177.214 175.328 0.033 0.000 1.074 11 H CA 1.783 57.752 56.048 -0.132 0.000 1.354 11 H CB -0.604 29.065 29.762 -0.154 0.000 1.397 11 H HN 0.319 nan 8.280 nan 0.000 0.516 12 N N 0.333 119.017 118.700 -0.027 0.000 2.223 12 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 12 N C 1.852 177.323 175.510 -0.065 0.000 1.016 12 N CA 0.952 53.971 53.050 -0.050 0.000 0.863 12 N CB -0.177 38.344 38.487 0.057 0.000 0.983 12 N HN 0.377 nan 8.380 nan 0.000 0.429 13 R N -1.059 119.421 120.500 -0.034 0.000 2.096 13 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 13 R C 1.902 178.148 176.300 -0.091 0.000 1.127 13 R CA 1.081 57.155 56.100 -0.044 0.000 0.968 13 R CB -0.341 29.948 30.300 -0.018 0.000 0.861 13 R HN 0.360 nan 8.270 nan 0.000 0.440 14 W N 1.437 122.592 121.300 -0.242 0.000 2.358 14 W HA -0.146 4.514 4.660 -0.000 0.000 0.303 14 W C 1.587 177.932 176.519 -0.290 0.000 1.208 14 W CA 1.303 58.480 57.345 -0.281 0.000 1.274 14 W CB -0.231 28.995 29.460 -0.391 0.000 1.138 14 W HN -0.041 nan 8.180 nan 0.000 0.515 15 L N 0.162 121.284 121.223 -0.168 0.000 2.083 15 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 15 L C 2.485 179.221 176.870 -0.224 0.000 1.083 15 L CA 1.961 56.693 54.840 -0.180 0.000 0.752 15 L CB -1.019 41.000 42.059 -0.068 0.000 0.899 15 L HN 0.091 nan 8.230 nan 0.000 0.433 16 E N 0.133 120.228 120.200 -0.175 0.000 2.072 16 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 16 E C 2.202 178.688 176.600 -0.190 0.000 0.985 16 E CA 1.202 57.523 56.400 -0.132 0.000 0.801 16 E CB 0.053 29.715 29.700 -0.064 0.000 0.750 16 E HN 0.493 nan 8.360 nan 0.000 0.452 17 Q N 0.121 119.762 119.800 -0.264 0.000 2.096 17 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 17 Q C 2.093 177.893 176.000 -0.334 0.000 0.982 17 Q CA 1.737 57.373 55.803 -0.278 0.000 0.850 17 Q CB -0.099 28.444 28.738 -0.325 0.000 0.901 17 Q HN 0.196 nan 8.270 nan 0.000 0.422 18 E N 0.161 120.039 120.200 -0.537 0.000 2.150 18 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 18 E C 1.693 178.143 176.600 -0.251 0.000 0.985 18 E CA 1.716 57.863 56.400 -0.422 0.000 0.814 18 E CB -0.183 29.146 29.700 -0.618 0.000 0.752 18 E HN 0.223 nan 8.360 nan 0.000 0.466 19 T N 0.974 115.352 114.554 -0.294 0.000 2.720 19 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 19 T C 1.205 175.609 174.700 -0.494 0.000 1.037 19 T CA 1.429 63.265 62.100 -0.439 0.000 1.144 19 T CB -0.407 68.206 68.868 -0.425 0.000 0.864 19 T HN 0.225 nan 8.240 nan 0.000 0.444 20 D N 0.625 120.909 120.400 -0.193 0.000 2.117 20 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 20 D C 2.280 178.605 176.300 0.041 0.000 0.987 20 D CA 0.810 54.830 54.000 0.032 0.000 0.829 20 D CB -0.274 40.566 40.800 0.066 0.000 0.961 20 D HN 0.286 nan 8.370 nan 0.000 0.460 21 R N 0.362 120.851 120.500 -0.018 0.000 2.091 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 21 R C 2.140 178.487 176.300 0.079 0.000 1.136 21 R CA 0.911 57.039 56.100 0.046 0.000 0.959 21 R CB -0.043 30.284 30.300 0.044 0.000 0.856 21 R HN 0.114 nan 8.270 nan 0.000 0.437 22 I N 0.150 120.702 120.570 -0.029 0.000 2.286 22 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 22 I C 2.003 178.185 176.117 0.109 0.000 1.104 22 I CA 1.208 62.486 61.300 -0.036 0.000 1.397 22 I CB -1.189 36.674 38.000 -0.229 0.000 1.072 22 I HN 0.078 nan 8.210 nan 0.000 0.417 23 F N 1.814 121.820 119.950 0.093 0.000 2.134 23 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 23 F C 2.392 178.340 175.800 0.248 0.000 1.097 23 F CA 0.990 59.086 58.000 0.160 0.000 1.264 23 F CB -1.357 37.736 39.000 0.154 0.000 1.001 23 F HN 0.190 nan 8.300 nan 0.000 0.479 24 N N -0.293 118.632 118.700 0.375 0.000 2.166 24 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 24 N C 1.891 177.549 175.510 0.247 0.000 1.019 24 N CA 1.045 54.249 53.050 0.257 0.000 0.856 24 N CB -0.926 37.673 38.487 0.187 0.000 0.993 24 N HN 0.262 nan 8.380 nan 0.000 0.426 25 F N 1.297 121.324 119.950 0.127 0.000 2.134 25 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 25 F C 2.218 178.091 175.800 0.122 0.000 1.097 25 F CA 1.591 59.649 58.000 0.095 0.000 1.264 25 F CB -0.571 38.467 39.000 0.063 0.000 1.001 25 F HN 0.038 nan 8.300 nan 0.000 0.479 26 G N 0.626 109.639 108.800 0.355 0.000 2.471 26 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 26 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 26 G C 1.575 176.622 174.900 0.246 0.000 1.125 26 G CA 0.777 46.057 45.100 0.301 0.000 0.775 26 G HN 0.533 nan 8.290 nan 0.000 0.548 27 K N 0.380 120.887 120.400 0.179 0.000 2.209 27 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 27 K C 1.720 178.303 176.600 -0.029 0.000 1.048 27 K CA 1.349 57.639 56.287 0.005 0.000 0.940 27 K CB -0.322 32.141 32.500 -0.061 0.000 0.729 27 K HN 0.130 nan 8.250 nan 0.000 0.451 28 N N 1.309 119.968 118.700 -0.068 0.000 2.520 28 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 28 N C 1.439 176.909 175.510 -0.066 0.000 1.068 28 N CA 0.957 53.942 53.050 -0.108 0.000 0.911 28 N CB -0.039 38.331 38.487 -0.194 0.000 0.961 28 N HN 0.426 nan 8.380 nan 0.000 0.446 29 A N -0.073 122.760 122.820 0.022 0.000 2.209 29 A HA 0.052 4.372 4.320 -0.000 0.000 0.212 29 A C 0.533 178.140 177.584 0.039 0.000 1.158 29 A CA 0.090 52.188 52.037 0.103 0.000 0.742 29 A CB -0.182 18.972 19.000 0.257 0.000 0.790 29 A HN 0.027 nan 8.150 nan 0.000 0.472 30 V N 1.465 121.315 119.914 -0.107 0.000 2.540 30 V HA 0.255 4.375 4.120 -0.000 0.000 0.297 30 V C 0.375 176.316 176.094 -0.256 0.000 1.024 30 V CA 0.510 62.577 62.300 -0.388 0.000 1.105 30 V CB 0.148 31.663 31.823 -0.514 0.000 0.938 30 V HN 0.470 nan 8.190 nan 0.000 0.482 31 V N 3.225 123.017 119.914 -0.204 0.000 3.040 31 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 31 V C -2.218 173.867 176.094 -0.015 0.000 1.115 31 V CA -2.066 60.181 62.300 -0.088 0.000 0.998 31 V CB 1.745 33.546 31.823 -0.037 0.000 1.042 31 V HN 0.478 nan 8.190 nan 0.000 0.433 32 P HA -0.118 nan 4.420 nan 0.000 0.217 32 P C 1.262 178.565 177.300 0.005 0.000 1.148 32 P CA 2.420 65.536 63.100 0.027 0.000 0.828 32 P CB -0.019 31.678 31.700 -0.005 0.000 0.783 33 T N -5.563 108.975 114.554 -0.026 0.000 3.163 33 T HA 0.548 4.898 4.350 -0.000 0.000 0.252 33 T C 0.930 175.563 174.700 -0.111 0.000 1.056 33 T CA 0.225 62.292 62.100 -0.056 0.000 0.947 33 T CB 0.075 68.933 68.868 -0.017 0.000 1.016 33 T HN 0.265 nan 8.240 nan 0.000 0.554 34 G N 1.174 109.871 108.800 -0.173 0.000 2.113 34 G HA2 0.213 4.173 3.960 -0.000 0.000 0.082 34 G HA3 0.213 4.173 3.960 -0.000 0.000 0.082 34 G C -1.619 173.078 174.900 -0.338 0.000 1.155 34 G CA -0.974 43.966 45.100 -0.267 0.000 1.241 34 G HN 0.264 nan 8.290 nan 0.000 0.453 35 F N 2.318 122.280 119.950 0.019 0.000 2.493 35 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 35 F C 1.025 176.818 175.800 -0.012 0.000 1.126 35 F CA 0.217 58.224 58.000 0.012 0.000 0.937 35 F CB 2.088 41.071 39.000 -0.028 0.000 1.146 35 F HN 0.710 nan 8.300 nan 0.000 0.442 36 G N 1.450 110.337 108.800 0.145 0.000 2.588 36 G HA2 0.055 4.015 3.960 -0.000 0.000 0.278 36 G HA3 0.055 4.015 3.960 -0.000 0.000 0.278 36 G C -1.534 173.470 174.900 0.173 0.000 1.307 36 G CA -0.428 44.761 45.100 0.147 0.000 1.016 36 G HN 0.668 nan 8.290 nan 0.000 0.503 37 W N 1.290 122.600 121.300 0.017 0.000 2.308 37 W HA 0.515 5.175 4.660 -0.000 0.000 0.311 37 W C -0.871 175.667 176.519 0.032 0.000 1.088 37 W CA -0.897 56.449 57.345 0.001 0.000 1.309 37 W CB 0.347 29.820 29.460 0.022 0.000 1.229 37 W HN 0.178 nan 8.180 nan 0.000 0.427 38 L N 5.918 127.240 121.223 0.165 0.000 2.375 38 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 38 L C 1.167 178.222 176.870 0.308 0.000 1.107 38 L CA -0.333 54.614 54.840 0.178 0.000 0.806 38 L CB 0.650 42.748 42.059 0.065 0.000 1.146 38 L HN 0.465 nan 8.230 nan 0.000 0.447 39 G N 0.428 109.389 108.800 0.268 0.000 2.568 39 G HA2 0.106 4.066 3.960 -0.000 0.000 0.293 39 G HA3 0.106 4.066 3.960 -0.000 0.000 0.293 39 G C 0.551 175.640 174.900 0.316 0.000 1.347 39 G CA -0.537 44.740 45.100 0.296 0.000 1.039 39 G HN 0.688 nan 8.290 nan 0.000 0.523 40 N N -0.619 118.254 118.700 0.287 0.000 2.520 40 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 40 N C 1.184 176.818 175.510 0.207 0.000 1.068 40 N CA 0.771 53.979 53.050 0.263 0.000 0.911 40 N CB 0.337 39.031 38.487 0.344 0.000 0.961 40 N HN 0.424 nan 8.380 nan 0.000 0.446 41 K N -0.670 119.860 120.400 0.216 0.000 2.438 41 K HA 0.192 4.512 4.320 -0.000 0.000 0.205 41 K C 0.545 177.241 176.600 0.160 0.000 1.033 41 K CA 0.040 56.434 56.287 0.178 0.000 1.089 41 K CB 1.045 33.620 32.500 0.125 0.000 0.857 41 K HN 0.072 nan 8.250 nan 0.000 0.522 42 G N 2.333 111.226 108.800 0.155 0.000 2.143 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 42 G C -0.065 174.711 174.900 -0.206 0.000 0.981 42 G CA 0.331 45.234 45.100 -0.328 0.000 0.665 42 G HN 0.344 nan 8.290 nan 0.000 0.528 43 Q N 0.647 120.430 119.800 -0.028 0.000 2.227 43 Q HA 0.645 4.985 4.340 -0.000 0.000 0.245 43 Q C 0.235 176.256 176.000 0.035 0.000 0.926 43 Q CA -1.053 54.747 55.803 -0.005 0.000 0.895 43 Q CB 1.249 30.006 28.738 0.031 0.000 1.230 43 Q HN 0.472 nan 8.270 nan 0.000 0.450 44 I N 1.884 122.472 120.570 0.029 0.000 2.471 44 I HA 0.089 4.259 4.170 -0.000 0.000 0.286 44 I C 0.504 176.674 176.117 0.088 0.000 1.079 44 I CA -0.143 61.199 61.300 0.069 0.000 1.398 44 I CB 0.483 38.506 38.000 0.039 0.000 1.403 44 I HN 0.363 nan 8.210 nan 0.000 0.530 45 K N 7.042 127.527 120.400 0.141 0.000 2.222 45 K HA 0.108 4.428 4.320 -0.000 0.000 0.243 45 K C 0.798 177.427 176.600 0.049 0.000 1.160 45 K CA -0.298 56.038 56.287 0.083 0.000 1.090 45 K CB 0.476 33.014 32.500 0.062 0.000 1.694 45 K HN 0.483 nan 8.250 nan 0.000 0.361 46 E N 1.609 121.832 120.200 0.037 0.000 2.169 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 46 E C 0.325 176.927 176.600 0.004 0.000 1.016 46 E CA 1.548 57.962 56.400 0.024 0.000 0.817 46 E CB 0.004 29.711 29.700 0.010 0.000 0.736 46 E HN 0.645 nan 8.360 nan 0.000 0.462 50 T N 1.369 115.944 114.554 0.035 0.000 2.781 50 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 50 T C -0.592 174.105 174.700 -0.005 0.000 1.001 50 T CA -0.067 62.067 62.100 0.056 0.000 0.950 50 T CB 0.271 69.154 68.868 0.025 0.000 0.955 50 T HN 0.434 nan 8.240 nan 0.000 0.471 51 H N 1.891 120.948 119.070 -0.023 0.000 2.525 51 H HA 0.263 4.819 4.556 -0.000 0.000 0.339 51 H C 1.026 176.260 175.328 -0.158 0.000 1.109 51 H CA -0.868 55.139 56.048 -0.068 0.000 1.352 51 H CB 1.008 30.625 29.762 -0.242 0.000 1.461 51 H HN 0.343 nan 8.280 nan 0.000 0.533 52 L N 3.505 124.767 121.223 0.065 0.000 2.017 52 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 52 L C 2.015 178.825 176.870 -0.101 0.000 1.073 52 L CA 1.456 56.283 54.840 -0.022 0.000 0.745 52 L CB -0.594 41.470 42.059 0.009 0.000 0.894 52 L HN 0.826 nan 8.230 nan 0.000 0.432 53 W N -0.239 120.971 121.300 -0.149 0.000 2.363 53 W HA -0.182 4.478 4.660 -0.000 0.000 0.296 53 W C 2.070 178.346 176.519 -0.405 0.000 1.212 53 W CA 1.216 58.362 57.345 -0.331 0.000 1.260 53 W CB -1.421 27.849 29.460 -0.317 0.000 1.131 53 W HN 0.198 nan 8.180 nan 0.000 0.530 54 I N 1.636 121.590 120.570 -1.027 0.000 2.202 54 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 54 I C 2.647 178.489 176.117 -0.457 0.000 1.091 54 I CA 2.188 62.924 61.300 -0.941 0.000 1.368 54 I CB -1.016 36.386 38.000 -0.998 0.000 1.058 54 I HN -0.094 nan 8.210 nan 0.000 0.410 55 T N 0.901 115.304 114.554 -0.252 0.000 2.720 55 T HA -0.198 4.151 4.350 -0.000 0.000 0.268 55 T C 2.015 176.626 174.700 -0.148 0.000 1.037 55 T CA 1.611 63.697 62.100 -0.022 0.000 1.144 55 T CB -0.329 68.554 68.868 0.026 0.000 0.864 55 T HN 0.488 nan 8.240 nan 0.000 0.444 56 A N 1.545 124.224 122.820 -0.235 0.000 1.930 56 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 56 A C 1.614 179.053 177.584 -0.242 0.000 1.175 56 A CA 0.740 52.637 52.037 -0.234 0.000 0.627 56 A CB -0.287 18.570 19.000 -0.238 0.000 0.815 56 A HN 0.392 nan 8.150 nan 0.000 0.443 60 H N 0.195 119.185 119.070 -0.133 0.000 2.293 60 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 60 H C 1.792 177.065 175.328 -0.091 0.000 1.082 60 H CA 3.124 59.127 56.048 -0.074 0.000 1.308 60 H CB -0.221 29.522 29.762 -0.033 0.000 1.375 60 H HN 0.113 nan 8.280 nan 0.000 0.495 61 V N 0.148 119.903 119.914 -0.265 0.000 2.287 61 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 61 V C 1.968 177.724 176.094 -0.563 0.000 1.053 61 V CA 2.140 64.192 62.300 -0.412 0.000 1.027 61 V CB -0.816 30.740 31.823 -0.444 0.000 0.646 61 V HN 0.502 nan 8.190 nan 0.000 0.447 62 Y N -0.011 120.168 120.300 -0.202 0.000 2.561 62 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 62 Y C 2.642 178.434 175.900 -0.180 0.000 1.141 62 Y CA 0.763 58.726 58.100 -0.227 0.000 1.303 62 Y CB -0.439 37.926 38.460 -0.158 0.000 1.015 62 Y HN 0.153 nan 8.280 nan 0.000 0.547 63 S N -0.805 114.844 115.700 -0.085 0.000 2.387 63 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 63 S C 2.217 176.763 174.600 -0.091 0.000 1.026 63 S CA 1.150 59.323 58.200 -0.044 0.000 0.972 63 S CB -0.416 62.749 63.200 -0.057 0.000 0.814 63 S HN 0.223 nan 8.310 nan 0.000 0.477 64 V N 2.103 121.903 119.914 -0.190 0.000 2.307 64 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 64 V C 2.668 178.684 176.094 -0.131 0.000 1.045 64 V CA 1.687 63.908 62.300 -0.132 0.000 1.024 64 V CB -1.211 30.541 31.823 -0.119 0.000 0.651 64 V HN 0.522 nan 8.190 nan 0.000 0.449 65 A N 0.061 122.664 122.820 -0.362 0.000 1.940 65 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 65 A C 2.409 179.847 177.584 -0.243 0.000 1.176 65 A CA 2.218 53.869 52.037 -0.643 0.000 0.631 65 A CB -0.761 17.494 19.000 -1.242 0.000 0.814 65 A HN 0.582 nan 8.150 nan 0.000 0.446 66 A N -0.493 122.260 122.820 -0.111 0.000 1.898 66 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 66 A C 1.814 179.386 177.584 -0.020 0.000 1.181 66 A CA 1.336 53.368 52.037 -0.009 0.000 0.620 66 A CB -0.712 18.357 19.000 0.115 0.000 0.819 66 A HN 0.442 nan 8.150 nan 0.000 0.442 70 R N 1.592 122.080 120.500 -0.020 0.000 2.202 70 R HA 0.561 4.901 4.340 -0.000 0.000 0.334 70 R C -2.446 173.847 176.300 -0.011 0.000 1.036 70 R CA -1.803 54.288 56.100 -0.014 0.000 0.878 70 R CB 0.719 30.989 30.300 -0.049 0.000 1.067 70 R HN 0.103 nan 8.270 nan 0.000 0.457 71 P HA 0.137 nan 4.420 nan 0.000 0.269 71 P C 0.622 177.921 177.300 -0.003 0.000 1.209 71 P CA 0.611 63.713 63.100 0.003 0.000 0.776 71 P CB 0.968 32.669 31.700 0.002 0.000 0.876 72 G N 1.550 110.352 108.800 0.002 0.000 2.383 72 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.229 72 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.229 72 G C 1.328 176.198 174.900 -0.051 0.000 1.089 72 G CA 0.726 45.807 45.100 -0.030 0.000 0.640 72 G HN 0.678 nan 8.290 nan 0.000 0.510 73 A N -0.141 122.663 122.820 -0.028 0.000 1.873 73 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 73 A C 2.058 179.685 177.584 0.072 0.000 1.193 73 A CA 2.502 54.536 52.037 -0.005 0.000 0.629 73 A CB -0.794 18.204 19.000 -0.004 0.000 0.826 73 A HN 1.353 nan 8.150 nan 0.000 0.447 74 Y N 0.822 121.115 120.300 -0.012 0.000 2.315 74 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 74 Y C 1.865 177.796 175.900 0.052 0.000 1.154 74 Y CA 1.771 59.890 58.100 0.032 0.000 1.229 74 Y CB -0.312 38.165 38.460 0.028 0.000 0.980 74 Y HN 0.398 nan 8.280 nan 0.000 0.540 75 D N -0.396 120.014 120.400 0.017 0.000 2.117 75 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 75 D C 2.199 178.459 176.300 -0.068 0.000 0.982 75 D CA 1.287 55.255 54.000 -0.054 0.000 0.828 75 D CB -0.248 40.528 40.800 -0.039 0.000 0.967 75 D HN 0.376 nan 8.370 nan 0.000 0.464 76 L N -0.227 120.950 121.223 -0.077 0.000 2.141 76 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 76 L C 2.391 179.346 176.870 0.141 0.000 1.094 76 L CA 0.375 55.219 54.840 0.006 0.000 0.763 76 L CB -0.262 41.614 42.059 -0.305 0.000 0.908 76 L HN -0.022 nan 8.230 nan 0.000 0.437 77 V N 0.200 120.127 119.914 0.022 0.000 2.295 77 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 77 V C 2.200 178.192 176.094 -0.171 0.000 1.049 77 V CA 2.235 64.511 62.300 -0.040 0.000 1.024 77 V CB -0.437 31.337 31.823 -0.082 0.000 0.648 77 V HN 0.484 nan 8.190 nan 0.000 0.447 78 D N -0.938 119.319 120.400 -0.238 0.000 2.117 78 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 78 D C 2.179 178.423 176.300 -0.092 0.000 0.987 78 D CA 1.620 55.497 54.000 -0.205 0.000 0.829 78 D CB -0.248 40.504 40.800 -0.081 0.000 0.961 78 D HN 0.588 nan 8.370 nan 0.000 0.460 79 H N -0.635 118.369 119.070 -0.112 0.000 2.352 79 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 79 H C 2.040 177.329 175.328 -0.065 0.000 1.097 79 H CA 1.716 57.694 56.048 -0.115 0.000 1.311 79 H CB -0.326 29.325 29.762 -0.184 0.000 1.377 79 H HN 0.304 nan 8.280 nan 0.000 0.504 80 G N 1.127 109.967 108.800 0.067 0.000 2.446 80 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 80 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 80 G C 1.921 176.772 174.900 -0.082 0.000 1.168 80 G CA 0.983 46.145 45.100 0.104 0.000 0.771 80 G HN 0.416 nan 8.290 nan 0.000 0.551 81 I N 0.276 120.756 120.570 -0.150 0.000 2.315 81 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 81 I C 2.679 178.727 176.117 -0.115 0.000 1.117 81 I CA 0.863 62.063 61.300 -0.166 0.000 1.404 81 I CB -0.112 37.697 38.000 -0.317 0.000 1.071 81 I HN 0.023 nan 8.210 nan 0.000 0.419 82 K N 1.362 121.676 120.400 -0.144 0.000 2.057 82 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 82 K C 1.251 177.777 176.600 -0.124 0.000 1.049 82 K CA 0.909 57.125 56.287 -0.119 0.000 0.931 82 K CB -0.572 31.843 32.500 -0.141 0.000 0.714 82 K HN 0.279 nan 8.250 nan 0.000 0.440 86 G N 0.432 109.262 108.800 0.050 0.000 3.310 86 G HA2 0.597 4.557 3.960 -0.000 0.000 0.176 86 G HA3 0.597 4.557 3.960 -0.000 0.000 0.176 86 G C 1.140 176.080 174.900 0.068 0.000 1.307 86 G CA 0.416 45.533 45.100 0.028 0.000 0.935 86 G HN 0.104 nan 8.290 nan 0.000 0.628 87 A N -0.470 122.389 122.820 0.065 0.000 1.971 87 A HA -0.082 4.238 4.320 -0.000 0.000 0.222 87 A C 2.442 180.159 177.584 0.221 0.000 1.182 87 A CA 1.829 53.933 52.037 0.111 0.000 0.649 87 A CB -0.657 18.382 19.000 0.064 0.000 0.818 87 A HN 0.384 nan 8.150 nan 0.000 0.458 88 L N -1.339 120.014 121.223 0.216 0.000 2.141 88 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 88 L C 1.686 178.719 176.870 0.272 0.000 1.094 88 L CA 0.487 55.520 54.840 0.321 0.000 0.763 88 L CB -0.209 42.027 42.059 0.296 0.000 0.908 88 L HN 0.378 nan 8.230 nan 0.000 0.437 89 R N 1.189 121.773 120.500 0.140 0.000 2.442 89 R HA -0.039 4.301 4.340 -0.000 0.000 0.291 89 R C -0.205 175.839 176.300 -0.427 0.000 1.069 89 R CA -0.188 55.750 56.100 -0.270 0.000 1.022 89 R CB 0.370 30.525 30.300 -0.242 0.000 0.976 89 R HN -0.068 nan 8.270 nan 0.000 0.443 90 D N 4.320 124.289 120.400 -0.717 0.000 2.402 90 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 90 D C -0.096 176.040 176.300 -0.274 0.000 1.226 90 D CA 0.094 53.689 54.000 -0.675 0.000 0.918 90 D CB 0.830 41.261 40.800 -0.615 0.000 1.043 90 D HN 0.525 nan 8.370 nan 0.000 0.506 91 K N 2.686 122.989 120.400 -0.161 0.000 2.525 91 K HA -0.047 4.273 4.320 -0.000 0.000 0.192 91 K C 1.478 177.998 176.600 -0.133 0.000 1.029 91 K CA 0.314 56.518 56.287 -0.138 0.000 1.029 91 K CB 0.737 33.178 32.500 -0.098 0.000 0.814 91 K HN 0.273 nan 8.250 nan 0.000 0.503 92 K N -0.352 119.948 120.400 -0.166 0.000 2.273 92 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 92 K C 0.864 177.248 176.600 -0.360 0.000 1.072 92 K CA 0.455 56.547 56.287 -0.324 0.000 0.953 92 K CB 0.312 32.502 32.500 -0.518 0.000 1.043 92 K HN -0.002 nan 8.250 nan 0.000 0.477 93 Y N 0.093 120.417 120.300 0.039 0.000 2.458 93 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 93 Y C 0.760 176.741 175.900 0.135 0.000 1.120 93 Y CA 0.301 58.457 58.100 0.093 0.000 1.282 93 Y CB 1.171 39.699 38.460 0.114 0.000 1.109 93 Y HN 0.323 nan 8.280 nan 0.000 0.526 94 G N -0.585 108.317 108.800 0.170 0.000 2.661 94 G HA2 0.365 4.325 3.960 -0.000 0.000 0.685 94 G HA3 0.365 4.325 3.960 -0.000 0.000 0.685 94 G C 0.156 175.143 174.900 0.145 0.000 1.298 94 G CA -0.587 44.603 45.100 0.149 0.000 0.855 94 G HN 1.036 nan 8.290 nan 0.000 0.560 95 G N -1.071 107.709 108.800 -0.034 0.000 2.645 95 G HA2 0.062 4.022 3.960 -0.000 0.000 0.239 95 G HA3 0.062 4.022 3.960 -0.000 0.000 0.239 95 G C 0.128 174.738 174.900 -0.483 0.000 1.331 95 G CA 0.527 45.608 45.100 -0.032 0.000 0.890 95 G HN 1.757 nan 8.290 nan 0.000 0.572 96 W N -1.077 120.340 121.300 0.195 0.000 2.844 96 W HA 0.560 5.220 4.660 -0.000 0.000 0.340 96 W C -0.659 175.841 176.519 -0.031 0.000 1.093 96 W CA -1.013 56.277 57.345 -0.092 0.000 1.212 96 W CB 1.433 30.792 29.460 -0.169 0.000 1.422 96 W HN 0.473 nan 8.180 nan 0.000 0.515 97 Y N 0.792 121.255 120.300 0.271 0.000 2.397 97 Y HA 0.165 4.715 4.550 -0.000 0.000 0.335 97 Y C 1.387 177.385 175.900 0.163 0.000 1.213 97 Y CA 0.307 58.513 58.100 0.176 0.000 1.391 97 Y CB 0.388 38.914 38.460 0.111 0.000 1.293 97 Y HN 0.559 nan 8.280 nan 0.000 0.557 98 A N 1.359 124.363 122.820 0.306 0.000 2.015 98 A HA 0.016 4.335 4.320 -0.000 0.000 0.219 98 A C 0.680 178.352 177.584 0.147 0.000 1.163 98 A CA 1.330 53.501 52.037 0.223 0.000 0.646 98 A CB -0.290 18.840 19.000 0.217 0.000 0.806 98 A HN 0.710 nan 8.150 nan 0.000 0.448 99 C N -1.304 118.048 119.300 0.087 0.000 3.181 99 C HA 0.558 5.018 4.460 -0.000 0.000 0.362 99 C C -1.081 173.883 174.990 -0.042 0.000 1.125 99 C CA -0.160 58.813 59.018 -0.076 0.000 1.265 99 C CB 0.823 28.389 27.740 -0.290 0.000 1.632 99 C HN 1.130 nan 8.230 nan 0.000 0.525 100 V N 3.170 123.055 119.914 -0.048 0.000 3.206 100 V HA 0.904 5.024 4.120 -0.000 0.000 0.305 100 V C -1.048 175.023 176.094 -0.038 0.000 1.257 100 V CA -0.477 61.800 62.300 -0.039 0.000 1.057 100 V CB 2.019 33.853 31.823 0.018 0.000 1.075 100 V HN 1.200 nan 8.190 nan 0.000 0.443 101 N N -1.228 117.451 118.700 -0.036 0.000 3.229 101 N HA 0.472 5.212 4.740 -0.000 0.000 0.315 101 N C 0.116 175.614 175.510 -0.020 0.000 1.520 101 N CA -0.290 52.745 53.050 -0.025 0.000 0.769 101 N CB 0.342 38.812 38.487 -0.029 0.000 1.766 101 N HN 0.530 nan 8.380 nan 0.000 0.618 102 D N -0.747 119.642 120.400 -0.017 0.000 2.219 102 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 102 D C 0.891 177.180 176.300 -0.019 0.000 0.970 102 D CA 1.348 55.338 54.000 -0.016 0.000 0.851 102 D CB 0.108 40.899 40.800 -0.014 0.000 0.943 102 D HN 0.486 nan 8.370 nan 0.000 0.488 103 Q N -0.275 119.510 119.800 -0.025 0.000 2.269 103 Q HA 0.241 4.581 4.340 -0.000 0.000 0.201 103 Q C 1.126 177.104 176.000 -0.037 0.000 0.946 103 Q CA 0.654 56.440 55.803 -0.028 0.000 0.877 103 Q CB 0.786 29.507 28.738 -0.029 0.000 0.963 103 Q HN 0.267 nan 8.270 nan 0.000 0.472 104 G N -1.513 107.258 108.800 -0.048 0.000 2.513 104 G HA2 0.126 4.086 3.960 -0.000 0.000 0.182 104 G HA3 0.126 4.086 3.960 -0.000 0.000 0.182 104 G C -1.625 173.206 174.900 -0.114 0.000 1.190 104 G CA -0.573 44.483 45.100 -0.074 0.000 0.987 104 G HN -0.148 nan 8.290 nan 0.000 0.479 105 V N 1.490 121.288 119.914 -0.193 0.000 2.406 105 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 105 V C 1.260 177.249 176.094 -0.176 0.000 1.043 105 V CA -0.218 61.911 62.300 -0.285 0.000 0.915 105 V CB 1.100 32.568 31.823 -0.592 0.000 0.988 105 V HN 0.638 nan 8.190 nan 0.000 0.466 106 V N 2.222 122.060 119.914 -0.127 0.000 2.575 106 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 106 V C 0.558 176.614 176.094 -0.063 0.000 1.045 106 V CA 1.155 63.404 62.300 -0.086 0.000 1.065 106 V CB 0.071 31.843 31.823 -0.085 0.000 0.717 106 V HN 0.936 nan 8.190 nan 0.000 0.467 107 D N -0.558 119.814 120.400 -0.045 0.000 2.473 107 D HA 0.497 5.137 4.640 -0.000 0.000 0.253 107 D C 0.290 176.628 176.300 0.064 0.000 1.233 107 D CA 0.117 54.126 54.000 0.015 0.000 0.908 107 D CB 1.887 42.714 40.800 0.046 0.000 1.170 107 D HN 0.113 nan 8.370 nan 0.000 0.558 108 A N 2.705 125.559 122.820 0.058 0.000 2.275 108 A HA 0.185 4.505 4.320 -0.000 0.000 0.212 108 A C 0.958 178.663 177.584 0.201 0.000 1.201 108 A CA 0.022 52.162 52.037 0.171 0.000 0.843 108 A CB -0.279 18.769 19.000 0.080 0.000 0.873 108 A HN 0.509 nan 8.150 nan 0.000 0.492 109 S N 0.533 116.321 115.700 0.146 0.000 2.579 109 S HA 0.311 4.781 4.470 -0.000 0.000 0.275 109 S C -0.221 174.489 174.600 0.182 0.000 1.345 109 S CA -0.269 58.009 58.200 0.130 0.000 1.031 109 S CB 0.642 63.928 63.200 0.143 0.000 0.892 109 S HN 0.166 nan 8.310 nan 0.000 0.529 110 K N 2.714 123.199 120.400 0.142 0.000 2.300 110 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 110 K C -0.386 176.492 176.600 0.463 0.000 1.083 110 K CA 0.013 56.462 56.287 0.270 0.000 0.958 110 K CB 0.865 33.272 32.500 -0.155 0.000 1.318 110 K HN 0.708 nan 8.250 nan 0.000 0.448 111 Q N 0.382 120.444 119.800 0.437 0.000 2.279 111 Q HA 0.206 4.546 4.340 -0.000 0.000 0.256 111 Q C 1.332 177.440 176.000 0.181 0.000 0.937 111 Q CA -0.273 55.745 55.803 0.359 0.000 0.933 111 Q CB 1.289 30.168 28.738 0.235 0.000 1.189 111 Q HN 0.737 nan 8.270 nan 0.000 0.417 112 G N 2.049 110.971 108.800 0.203 0.000 2.459 112 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 112 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 112 G C 1.189 176.152 174.900 0.106 0.000 1.183 112 G CA 1.213 46.213 45.100 -0.166 0.000 0.776 112 G HN 0.872 nan 8.290 nan 0.000 0.552 113 Y N 0.378 120.853 120.300 0.290 0.000 2.333 113 Y HA -0.009 4.541 4.550 -0.000 0.000 0.290 113 Y C 2.586 178.629 175.900 0.238 0.000 1.144 113 Y CA 1.700 59.974 58.100 0.289 0.000 1.228 113 Y CB -0.327 38.284 38.460 0.251 0.000 0.985 113 Y HN 0.279 nan 8.280 nan 0.000 0.542 114 Q N -0.460 118.993 119.800 -0.578 0.000 2.187 114 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 114 Q C 1.951 177.848 176.000 -0.172 0.000 0.957 114 Q CA 1.096 56.675 55.803 -0.373 0.000 0.857 114 Q CB -0.242 28.266 28.738 -0.383 0.000 0.929 114 Q HN 0.724 nan 8.270 nan 0.000 0.453 115 H N -0.869 118.019 119.070 -0.305 0.000 2.428 115 H HA -0.058 4.498 4.556 -0.000 0.000 0.296 115 H C 1.616 176.727 175.328 -0.360 0.000 1.062 115 H CA 0.969 56.801 56.048 -0.360 0.000 1.350 115 H CB 0.182 29.540 29.762 -0.673 0.000 1.403 115 H HN 0.221 nan 8.280 nan 0.000 0.533 116 F N -0.291 119.612 119.950 -0.078 0.000 2.293 116 F HA -0.117 4.409 4.527 -0.000 0.000 0.300 116 F C 2.126 177.810 175.800 -0.194 0.000 1.086 116 F CA 0.587 58.520 58.000 -0.112 0.000 1.375 116 F CB -0.476 38.425 39.000 -0.164 0.000 1.045 116 F HN 0.032 nan 8.300 nan 0.000 0.516 117 F N -0.107 119.807 119.950 -0.060 0.000 2.259 117 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 117 F C 2.393 178.046 175.800 -0.246 0.000 1.088 117 F CA 0.811 58.690 58.000 -0.200 0.000 1.358 117 F CB -1.005 37.830 39.000 -0.274 0.000 1.040 117 F HN -0.071 nan 8.300 nan 0.000 0.505 118 A N -0.397 122.342 122.820 -0.134 0.000 1.930 118 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 118 A C 2.105 179.545 177.584 -0.239 0.000 1.175 118 A CA 1.357 53.175 52.037 -0.365 0.000 0.627 118 A CB -0.998 17.535 19.000 -0.778 0.000 0.815 118 A HN 0.332 nan 8.150 nan 0.000 0.443 119 L N -0.736 120.413 121.223 -0.123 0.000 2.093 119 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 119 L C 2.213 179.058 176.870 -0.042 0.000 1.085 119 L CA 1.878 56.691 54.840 -0.046 0.000 0.755 119 L CB -0.487 41.617 42.059 0.075 0.000 0.904 119 L HN 0.378 nan 8.230 nan 0.000 0.435 120 L N -0.420 120.787 121.223 -0.027 0.000 2.056 120 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 120 L C 2.313 179.190 176.870 0.011 0.000 1.078 120 L CA 2.048 56.876 54.840 -0.021 0.000 0.749 120 L CB -1.445 40.576 42.059 -0.063 0.000 0.901 120 L HN 0.246 nan 8.230 nan 0.000 0.433 121 G N -0.971 107.821 108.800 -0.013 0.000 2.422 121 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 121 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 121 G C 1.556 176.443 174.900 -0.022 0.000 1.146 121 G CA 0.804 45.904 45.100 -0.000 0.000 0.769 121 G HN 0.646 nan 8.290 nan 0.000 0.547 122 A N 1.063 123.848 122.820 -0.059 0.000 1.897 122 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 122 A C 2.808 180.374 177.584 -0.029 0.000 1.181 122 A CA 1.983 53.992 52.037 -0.047 0.000 0.620 122 A CB -0.744 18.228 19.000 -0.046 0.000 0.821 122 A HN 0.706 nan 8.150 nan 0.000 0.443 123 A N -0.536 122.261 122.820 -0.038 0.000 1.902 123 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 123 A C 2.442 180.023 177.584 -0.004 0.000 1.181 123 A CA 2.095 54.104 52.037 -0.046 0.000 0.623 123 A CB -0.873 18.082 19.000 -0.074 0.000 0.818 123 A HN 0.428 nan 8.150 nan 0.000 0.443 124 S N -0.313 115.414 115.700 0.046 0.000 2.382 124 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 124 S C 2.274 176.890 174.600 0.027 0.000 1.027 124 S CA 1.087 59.330 58.200 0.071 0.000 0.991 124 S CB -0.411 62.906 63.200 0.195 0.000 0.823 124 S HN 0.790 nan 8.310 nan 0.000 0.469 125 A N 0.962 123.792 122.820 0.016 0.000 1.933 125 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 125 A C 2.260 179.869 177.584 0.041 0.000 1.175 125 A CA 1.261 53.305 52.037 0.011 0.000 0.628 125 A CB -0.822 18.158 19.000 -0.033 0.000 0.814 125 A HN 0.343 nan 8.150 nan 0.000 0.444 126 V N 0.859 120.787 119.914 0.024 0.000 2.469 126 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 126 V C 2.926 179.039 176.094 0.031 0.000 1.064 126 V CA 2.365 64.682 62.300 0.028 0.000 1.066 126 V CB -1.272 30.547 31.823 -0.007 0.000 0.667 126 V HN 0.875 nan 8.190 nan 0.000 0.461 127 T N -2.093 112.473 114.554 0.020 0.000 3.051 127 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 127 T C 1.698 176.420 174.700 0.037 0.000 1.127 127 T CA 1.585 63.694 62.100 0.014 0.000 1.107 127 T CB -0.551 68.320 68.868 0.005 0.000 0.898 127 T HN 0.648 nan 8.240 nan 0.000 0.517 128 T N -2.340 112.263 114.554 0.082 0.000 3.067 128 T HA 0.411 4.761 4.350 -0.000 0.000 0.257 128 T C 2.010 176.787 174.700 0.128 0.000 1.105 128 T CA 0.751 62.927 62.100 0.127 0.000 1.104 128 T CB -0.550 68.481 68.868 0.270 0.000 0.925 128 T HN 0.944 nan 8.240 nan 0.000 0.498 129 G N 1.025 109.901 108.800 0.126 0.000 2.176 129 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 129 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 129 G C 0.019 175.024 174.900 0.175 0.000 0.979 129 G CA 0.169 45.329 45.100 0.100 0.000 0.641 129 G HN 0.894 nan 8.290 nan 0.000 0.530 130 H N 2.105 121.294 119.070 0.200 0.000 3.125 130 H HA 0.099 4.655 4.556 -0.000 0.000 0.310 130 H C -0.657 174.735 175.328 0.107 0.000 0.980 130 H CA 0.025 56.204 56.048 0.218 0.000 1.422 130 H CB 0.999 30.833 29.762 0.119 0.000 1.432 130 H HN 0.126 nan 8.280 nan 0.000 0.577 131 P HA -0.146 nan 4.420 nan 0.000 0.218 131 P C 0.513 177.914 177.300 0.169 0.000 1.146 131 P CA 1.558 64.691 63.100 0.054 0.000 0.820 131 P CB 0.258 31.925 31.700 -0.054 0.000 0.778 132 E N -1.695 118.740 120.200 0.393 0.000 2.481 132 E HA 0.194 4.544 4.350 -0.000 0.000 0.198 132 E C 1.832 178.518 176.600 0.143 0.000 1.027 132 E CA 0.073 56.614 56.400 0.234 0.000 0.900 132 E CB -0.081 29.747 29.700 0.212 0.000 0.993 132 E HN 0.132 nan 8.360 nan 0.000 0.482 133 A N 1.624 124.541 122.820 0.162 0.000 1.858 133 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 133 A C 2.145 179.767 177.584 0.062 0.000 1.190 133 A CA 1.609 53.686 52.037 0.067 0.000 0.617 133 A CB -0.301 18.748 19.000 0.082 0.000 0.827 133 A HN 0.044 nan 8.150 nan 0.000 0.443 134 R N 0.287 120.829 120.500 0.069 0.000 2.105 134 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 134 R C 2.146 178.488 176.300 0.070 0.000 1.135 134 R CA 2.177 58.309 56.100 0.053 0.000 0.967 134 R CB -0.474 29.854 30.300 0.046 0.000 0.861 134 R HN 0.546 nan 8.270 nan 0.000 0.442 135 K N -0.203 120.245 120.400 0.081 0.000 2.057 135 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 135 K C 1.880 178.562 176.600 0.136 0.000 1.049 135 K CA 1.566 57.910 56.287 0.094 0.000 0.931 135 K CB -0.291 32.255 32.500 0.076 0.000 0.714 135 K HN 0.212 nan 8.250 nan 0.000 0.440 136 L N 1.581 122.880 121.223 0.128 0.000 2.017 136 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 136 L C 2.207 179.196 176.870 0.198 0.000 1.073 136 L CA 1.376 56.328 54.840 0.186 0.000 0.745 136 L CB -0.752 41.374 42.059 0.111 0.000 0.894 136 L HN 0.209 nan 8.230 nan 0.000 0.432 137 L N -0.314 120.971 121.223 0.103 0.000 2.017 137 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 137 L C 2.092 179.012 176.870 0.084 0.000 1.073 137 L CA 1.947 56.821 54.840 0.056 0.000 0.745 137 L CB -1.106 40.950 42.059 -0.005 0.000 0.894 137 L HN 0.316 nan 8.230 nan 0.000 0.432 138 D N -1.320 119.145 120.400 0.108 0.000 2.104 138 D HA -0.279 4.361 4.640 -0.000 0.000 0.194 138 D C 2.041 178.443 176.300 0.171 0.000 0.994 138 D CA 1.861 55.934 54.000 0.122 0.000 0.830 138 D CB -0.395 40.476 40.800 0.118 0.000 0.959 138 D HN 0.511 nan 8.370 nan 0.000 0.452 139 Y N 1.666 122.031 120.300 0.109 0.000 2.200 139 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 139 Y C 2.330 178.355 175.900 0.210 0.000 1.137 139 Y CA 1.683 59.860 58.100 0.128 0.000 1.163 139 Y CB -0.541 37.994 38.460 0.125 0.000 0.988 139 Y HN -0.106 nan 8.280 nan 0.000 0.518 140 T N 1.479 116.149 114.554 0.192 0.000 2.746 140 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 140 T C 1.940 176.694 174.700 0.091 0.000 1.039 140 T CA 1.581 63.808 62.100 0.211 0.000 1.142 140 T CB -0.298 68.686 68.868 0.194 0.000 0.866 140 T HN 0.240 nan 8.240 nan 0.000 0.444 141 I N 1.726 122.341 120.570 0.074 0.000 2.163 141 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 141 I C 2.449 178.638 176.117 0.121 0.000 1.085 141 I CA 1.520 62.899 61.300 0.133 0.000 1.347 141 I CB -1.169 36.926 38.000 0.158 0.000 1.044 141 I HN 0.424 nan 8.210 nan 0.000 0.408 142 E N 0.402 120.607 120.200 0.009 0.000 2.077 142 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 142 E C 2.361 178.871 176.600 -0.150 0.000 0.989 142 E CA 1.186 57.546 56.400 -0.066 0.000 0.800 142 E CB -0.047 29.602 29.700 -0.084 0.000 0.746 142 E HN 0.298 nan 8.360 nan 0.000 0.452 143 V N 1.714 121.500 119.914 -0.214 0.000 2.307 143 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 143 V C 2.286 178.432 176.094 0.087 0.000 1.045 143 V CA 1.178 63.402 62.300 -0.126 0.000 1.024 143 V CB -0.352 31.446 31.823 -0.043 0.000 0.651 143 V HN 0.272 nan 8.190 nan 0.000 0.449 144 I N 0.247 120.946 120.570 0.214 0.000 2.179 144 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 144 I C 2.505 178.834 176.117 0.354 0.000 1.088 144 I CA 1.747 63.264 61.300 0.362 0.000 1.357 144 I CB -1.153 37.071 38.000 0.373 0.000 1.051 144 I HN 0.460 nan 8.210 nan 0.000 0.409 145 E N 0.256 120.603 120.200 0.244 0.000 2.347 145 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 145 E C 2.040 178.657 176.600 0.029 0.000 1.008 145 E CA 0.591 57.117 56.400 0.210 0.000 0.852 145 E CB 0.068 29.844 29.700 0.127 0.000 0.783 145 E HN 0.420 nan 8.360 nan 0.000 0.505 146 K N -0.481 119.799 120.400 -0.200 0.000 2.284 146 K HA -0.027 4.293 4.320 -0.000 0.000 0.198 146 K C 0.746 176.828 176.600 -0.863 0.000 1.048 146 K CA 0.651 56.583 56.287 -0.591 0.000 0.987 146 K CB 0.417 32.370 32.500 -0.912 0.000 0.800 146 K HN 0.049 nan 8.250 nan 0.000 0.486 147 Y N -2.184 117.883 120.300 -0.389 0.000 2.441 147 Y HA 0.219 4.769 4.550 -0.000 0.000 0.266 147 Y C 0.906 176.580 175.900 -0.377 0.000 1.093 147 Y CA -0.342 57.337 58.100 -0.701 0.000 1.246 147 Y CB 0.592 38.112 38.460 -1.567 0.000 1.262 147 Y HN -0.071 nan 8.280 nan 0.000 0.518 148 F N -2.189 117.976 119.950 0.359 0.000 2.712 148 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 148 F C 0.641 176.810 175.800 0.614 0.000 1.114 148 F CA -0.422 57.865 58.000 0.480 0.000 1.305 148 F CB 0.376 39.519 39.000 0.238 0.000 1.086 148 F HN -0.021 nan 8.300 nan 0.000 0.599 149 W N 2.042 123.649 121.300 0.512 0.000 2.314 149 W HA 0.482 5.142 4.660 -0.000 0.000 0.310 149 W C -0.505 176.181 176.519 0.278 0.000 1.075 149 W CA -0.849 56.768 57.345 0.454 0.000 1.253 149 W CB 1.501 31.221 29.460 0.433 0.000 1.238 149 W HN -0.268 nan 8.180 nan 0.000 0.440 150 S N 4.193 119.614 115.700 -0.464 0.000 2.410 150 S HA 0.031 4.501 4.470 -0.000 0.000 0.304 150 S C 0.807 175.000 174.600 -0.678 0.000 1.095 150 S CA -0.170 57.797 58.200 -0.388 0.000 1.089 150 S CB 1.257 64.352 63.200 -0.174 0.000 0.968 150 S HN 0.637 nan 8.310 nan 0.000 0.480 151 E N 3.405 123.396 120.200 -0.349 0.000 2.204 151 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 151 E C 1.920 178.432 176.600 -0.147 0.000 0.989 151 E CA 1.533 57.824 56.400 -0.182 0.000 0.824 151 E CB 0.070 29.773 29.700 0.005 0.000 0.756 151 E HN 0.849 nan 8.360 nan 0.000 0.477 152 E N 0.312 120.435 120.200 -0.128 0.000 2.112 152 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 152 E C 1.539 178.073 176.600 -0.110 0.000 0.979 152 E CA 1.031 57.382 56.400 -0.083 0.000 0.814 152 E CB -0.304 29.372 29.700 -0.040 0.000 0.762 152 E HN 0.386 nan 8.360 nan 0.000 0.460 153 E N 0.150 120.256 120.200 -0.157 0.000 2.318 153 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 153 E C 0.037 176.446 176.600 -0.318 0.000 0.998 153 E CA -0.073 56.229 56.400 -0.164 0.000 0.859 153 E CB 0.244 29.919 29.700 -0.041 0.000 0.812 153 E HN 0.083 nan 8.360 nan 0.000 0.492 157 L N 1.632 123.189 121.223 0.556 0.000 2.468 157 L HA 0.341 4.681 4.340 -0.000 0.000 0.254 157 L C 1.437 178.634 176.870 0.544 0.000 1.171 157 L CA 0.087 55.193 54.840 0.443 0.000 0.809 157 L CB 0.629 42.936 42.059 0.413 0.000 1.155 157 L HN 0.872 nan 8.230 nan 0.000 0.473 158 E N 0.627 121.059 120.200 0.386 0.000 2.045 158 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 158 E C 0.104 177.047 176.600 0.571 0.000 0.968 158 E CA 0.859 57.535 56.400 0.461 0.000 0.813 158 E CB 0.424 30.380 29.700 0.426 0.000 0.780 158 E HN 0.678 nan 8.360 nan 0.000 0.455 159 S N -2.973 112.995 115.700 0.447 0.000 2.661 159 S HA 0.633 5.102 4.470 -0.000 0.000 0.268 159 S C -1.510 173.235 174.600 0.241 0.000 1.162 159 S CA -1.068 57.452 58.200 0.534 0.000 0.817 159 S CB 0.563 64.014 63.200 0.417 0.000 1.141 159 S HN 0.187 nan 8.310 nan 0.000 0.477 160 W N 0.461 121.849 121.300 0.147 0.000 3.018 160 W HA 0.547 5.207 4.660 -0.000 0.000 0.352 160 W C -0.907 175.534 176.519 -0.130 0.000 1.230 160 W CA -0.310 57.014 57.345 -0.034 0.000 1.162 160 W CB 0.702 30.066 29.460 -0.159 0.000 1.483 160 W HN 0.893 nan 8.180 nan 0.000 0.584 161 D N -0.005 120.456 120.400 0.102 0.000 2.387 161 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 161 D C 0.847 177.007 176.300 -0.233 0.000 1.141 161 D CA -0.275 53.707 54.000 -0.030 0.000 0.987 161 D CB 1.027 41.817 40.800 -0.017 0.000 1.116 161 D HN 0.664 nan 8.370 nan 0.000 0.491 162 E N 0.394 120.486 120.200 -0.179 0.000 2.068 162 E HA -0.298 4.052 4.350 -0.000 0.000 0.207 162 E C 1.689 177.989 176.600 -0.500 0.000 1.032 162 E CA 1.951 58.223 56.400 -0.214 0.000 0.839 162 E CB -0.368 29.327 29.700 -0.008 0.000 0.758 162 E HN 0.571 nan 8.360 nan 0.000 0.457 163 A N -0.572 121.826 122.820 -0.704 0.000 2.239 163 A HA 0.029 4.349 4.320 -0.000 0.000 0.209 163 A C 0.222 177.514 177.584 -0.487 0.000 1.171 163 A CA 0.473 51.745 52.037 -1.275 0.000 0.768 163 A CB -0.629 17.635 19.000 -1.225 0.000 0.790 163 A HN 0.544 nan 8.150 nan 0.000 0.478 164 F N -0.814 118.907 119.950 -0.383 0.000 3.091 164 F HA -0.288 4.239 4.527 -0.000 0.000 0.288 164 F C 1.793 177.544 175.800 -0.081 0.000 0.907 164 F CA 0.720 58.465 58.000 -0.424 0.000 1.028 164 F CB -2.219 36.117 39.000 -1.105 0.000 1.022 164 F HN 0.401 nan 8.300 nan 0.000 0.665 165 S N -2.006 113.803 115.700 0.182 0.000 2.421 165 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 165 S C 0.632 175.424 174.600 0.320 0.000 1.035 165 S CA 0.549 58.871 58.200 0.203 0.000 0.953 165 S CB 0.466 63.705 63.200 0.065 0.000 0.810 165 S HN 0.541 nan 8.310 nan 0.000 0.497 166 Q N 0.461 120.441 119.800 0.300 0.000 2.271 166 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 166 Q C -1.578 174.286 176.000 -0.227 0.000 1.021 166 Q CA -0.238 55.602 55.803 0.062 0.000 0.802 166 Q CB 2.428 31.172 28.738 0.010 0.000 1.282 166 Q HN 0.277 nan 8.270 nan 0.000 0.431 167 T N 1.319 115.367 114.554 -0.844 0.000 2.909 167 T HA 0.116 4.466 4.350 -0.000 0.000 0.289 167 T C -0.341 174.081 174.700 -0.463 0.000 1.005 167 T CA -0.231 61.156 62.100 -1.188 0.000 1.084 167 T CB 0.824 68.665 68.868 -1.713 0.000 0.975 167 T HN 0.544 nan 8.240 nan 0.000 0.509 168 E N 2.305 122.341 120.200 -0.273 0.000 2.414 168 E HA -0.041 4.309 4.350 -0.000 0.000 0.263 168 E C -0.451 176.130 176.600 -0.031 0.000 1.000 168 E CA -0.177 56.188 56.400 -0.058 0.000 0.914 168 E CB 0.437 30.184 29.700 0.079 0.000 0.948 168 E HN 0.541 nan 8.360 nan 0.000 0.444 169 D N 4.222 124.630 120.400 0.013 0.000 2.671 169 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 169 D C -1.566 174.807 176.300 0.121 0.000 1.102 169 D CA 0.422 54.436 54.000 0.023 0.000 1.044 169 D CB -0.503 40.313 40.800 0.025 0.000 1.113 169 D HN 0.335 nan 8.370 nan 0.000 0.480 170 Y N 0.384 120.633 120.300 -0.085 0.000 2.662 170 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 170 Y C -1.868 173.927 175.900 -0.175 0.000 1.185 170 Y CA -1.085 56.953 58.100 -0.102 0.000 1.074 170 Y CB 1.019 39.463 38.460 -0.027 0.000 1.330 170 Y HN -0.128 nan 8.280 nan 0.000 0.458 171 R N 2.686 122.521 120.500 -1.109 0.000 2.574 171 R HA 0.688 5.028 4.340 -0.000 0.000 0.288 171 R C -0.969 174.614 176.300 -1.195 0.000 1.004 171 R CA -0.669 54.812 56.100 -1.031 0.000 0.895 171 R CB 1.834 31.159 30.300 -1.626 0.000 1.191 171 R HN 0.949 nan 8.270 nan 0.000 0.444 172 G N -0.507 107.995 108.800 -0.497 0.000 2.482 172 G HA2 0.459 4.419 3.960 -0.000 0.000 0.317 172 G HA3 0.459 4.419 3.960 -0.000 0.000 0.317 172 G C 0.594 175.557 174.900 0.105 0.000 1.241 172 G CA -0.487 44.538 45.100 -0.126 0.000 0.967 172 G HN 0.506 nan 8.290 nan 0.000 0.482 173 G N 0.187 109.099 108.800 0.187 0.000 2.448 173 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 173 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 173 G C 1.374 176.443 174.900 0.282 0.000 1.135 173 G CA 0.826 46.103 45.100 0.294 0.000 0.784 173 G HN 0.604 nan 8.290 nan 0.000 0.543 174 N N 1.093 119.867 118.700 0.124 0.000 2.106 174 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 174 N C 2.558 178.074 175.510 0.010 0.000 1.029 174 N CA 1.189 54.202 53.050 -0.061 0.000 0.848 174 N CB -0.120 38.342 38.487 -0.042 0.000 1.007 174 N HN 0.209 nan 8.380 nan 0.000 0.423 175 A N 0.795 123.718 122.820 0.171 0.000 1.902 175 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 175 A C 1.220 178.771 177.584 -0.054 0.000 1.181 175 A CA 0.967 53.152 52.037 0.247 0.000 0.623 175 A CB -0.577 18.670 19.000 0.411 0.000 0.818 175 A HN 0.415 nan 8.150 nan 0.000 0.443 179 A N 1.024 123.275 122.820 -0.948 0.000 1.897 179 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 179 A C 2.286 179.153 177.584 -1.194 0.000 1.181 179 A CA 1.688 52.794 52.037 -1.551 0.000 0.620 179 A CB -0.556 17.291 19.000 -1.921 0.000 0.821 179 A HN 0.071 nan 8.150 nan 0.000 0.443 180 V N 0.412 119.878 119.914 -0.748 0.000 2.343 180 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 180 V C 2.545 178.485 176.094 -0.256 0.000 1.051 180 V CA 2.354 64.424 62.300 -0.383 0.000 1.036 180 V CB -0.772 30.885 31.823 -0.276 0.000 0.654 180 V HN 0.793 nan 8.190 nan 0.000 0.451 181 E N 0.402 120.398 120.200 -0.340 0.000 2.058 181 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 181 E C 2.190 178.718 176.600 -0.120 0.000 0.997 181 E CA 1.603 57.875 56.400 -0.214 0.000 0.801 181 E CB -0.205 29.357 29.700 -0.230 0.000 0.746 181 E HN 0.565 nan 8.360 nan 0.000 0.450 182 A N 0.438 123.177 122.820 -0.136 0.000 1.897 182 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 182 A C 1.893 179.580 177.584 0.171 0.000 1.181 182 A CA 0.875 52.916 52.037 0.006 0.000 0.620 182 A CB -0.677 18.362 19.000 0.066 0.000 0.821 182 A HN 0.329 nan 8.150 nan 0.000 0.443 183 F N 0.305 120.238 119.950 -0.029 0.000 2.161 183 F HA -0.139 4.387 4.527 -0.000 0.000 0.300 183 F C 2.102 177.936 175.800 0.057 0.000 1.089 183 F CA 0.556 58.581 58.000 0.043 0.000 1.282 183 F CB -1.205 37.869 39.000 0.125 0.000 1.010 183 F HN 0.108 nan 8.300 nan 0.000 0.485 184 L N -0.592 120.760 121.223 0.216 0.000 2.012 184 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 184 L C 2.378 179.348 176.870 0.166 0.000 1.073 184 L CA 0.864 55.800 54.840 0.161 0.000 0.748 184 L CB -0.552 41.543 42.059 0.060 0.000 0.891 184 L HN 0.027 nan 8.230 nan 0.000 0.431 185 I N -1.104 119.511 120.570 0.074 0.000 2.439 185 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 185 I C 2.489 178.584 176.117 -0.037 0.000 1.139 185 I CA 1.018 62.334 61.300 0.027 0.000 1.438 185 I CB -1.052 36.958 38.000 0.016 0.000 1.085 185 I HN 0.052 nan 8.210 nan 0.000 0.427 186 V N 0.578 120.429 119.914 -0.106 0.000 2.427 186 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 186 V C 2.463 178.422 176.094 -0.224 0.000 1.051 186 V CA 1.641 63.731 62.300 -0.349 0.000 1.048 186 V CB -0.973 30.314 31.823 -0.893 0.000 0.666 186 V HN 0.360 nan 8.190 nan 0.000 0.456 187 Y N 1.717 121.951 120.300 -0.110 0.000 2.181 187 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 187 Y C 2.283 178.205 175.900 0.037 0.000 1.146 187 Y CA 1.985 60.128 58.100 0.073 0.000 1.164 187 Y CB -0.426 38.124 38.460 0.150 0.000 0.982 187 Y HN 0.319 nan 8.280 nan 0.000 0.515 188 D N -0.213 120.122 120.400 -0.107 0.000 2.263 188 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 188 D C 1.790 177.852 176.300 -0.396 0.000 0.971 188 D CA 1.716 55.564 54.000 -0.255 0.000 0.867 188 D CB -0.153 40.615 40.800 -0.053 0.000 0.929 188 D HN 0.458 nan 8.370 nan 0.000 0.492 189 V N -1.951 117.792 119.914 -0.284 0.000 3.376 189 V HA 0.273 4.393 4.120 -0.000 0.000 0.313 189 V C 1.290 177.246 176.094 -0.230 0.000 1.393 189 V CA 0.797 62.942 62.300 -0.257 0.000 1.125 189 V CB 0.202 31.932 31.823 -0.154 0.000 1.037 189 V HN 0.116 nan 8.190 nan 0.000 0.440 190 T N -4.869 109.542 114.554 -0.238 0.000 3.029 190 T HA 0.192 4.542 4.350 -0.000 0.000 0.256 190 T C 0.706 175.392 174.700 -0.025 0.000 0.914 190 T CA 0.752 62.802 62.100 -0.084 0.000 0.880 190 T CB -0.594 68.298 68.868 0.039 0.000 1.246 190 T HN 0.478 nan 8.240 nan 0.000 0.523 191 H N 1.879 120.824 119.070 -0.208 0.000 2.655 191 H HA -0.125 4.431 4.556 -0.000 0.000 0.313 191 H C -0.925 174.382 175.328 -0.034 0.000 1.141 191 H CA 0.534 56.405 56.048 -0.295 0.000 1.138 191 H CB -0.903 28.743 29.762 -0.194 0.000 1.446 191 H HN 0.425 nan 8.280 nan 0.000 0.415 192 D N 0.746 121.288 120.400 0.236 0.000 2.441 192 D HA 0.088 4.728 4.640 -0.000 0.000 0.231 192 D C 1.110 177.619 176.300 0.348 0.000 1.073 192 D CA -0.612 53.541 54.000 0.256 0.000 0.850 192 D CB 0.776 41.732 40.800 0.260 0.000 1.062 192 D HN 0.533 nan 8.370 nan 0.000 0.524 193 K N 3.442 124.001 120.400 0.264 0.000 2.293 193 K HA -0.259 4.060 4.320 -0.000 0.000 0.204 193 K C 1.527 178.130 176.600 0.005 0.000 1.045 193 K CA 0.961 57.358 56.287 0.183 0.000 0.933 193 K CB 0.118 32.670 32.500 0.087 0.000 0.736 193 K HN 0.263 nan 8.250 nan 0.000 0.463 194 K N 0.741 121.070 120.400 -0.119 0.000 2.074 194 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 194 K C 1.488 177.759 176.600 -0.548 0.000 1.048 194 K CA 2.142 58.190 56.287 -0.398 0.000 0.926 194 K CB -0.234 31.890 32.500 -0.626 0.000 0.713 194 K HN 0.427 nan 8.250 nan 0.000 0.444 195 W N 0.317 121.503 121.300 -0.190 0.000 2.467 195 W HA -0.045 4.615 4.660 -0.000 0.000 0.275 195 W C 1.881 178.297 176.519 -0.173 0.000 1.239 195 W CA -0.238 56.917 57.345 -0.317 0.000 1.266 195 W CB -0.171 29.171 29.460 -0.196 0.000 1.112 195 W HN 0.137 nan 8.180 nan 0.000 0.576 196 L N 0.336 121.562 121.223 0.005 0.000 2.179 196 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 196 L C 1.689 178.507 176.870 -0.087 0.000 1.096 196 L CA 1.848 56.593 54.840 -0.157 0.000 0.779 196 L CB -0.763 40.973 42.059 -0.539 0.000 0.922 196 L HN -0.181 nan 8.230 nan 0.000 0.443 197 D N -0.394 119.947 120.400 -0.097 0.000 2.097 197 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 197 D C 2.272 178.559 176.300 -0.020 0.000 0.984 197 D CA 1.117 55.081 54.000 -0.060 0.000 0.826 197 D CB -0.037 40.715 40.800 -0.081 0.000 0.973 197 D HN 0.302 nan 8.370 nan 0.000 0.460 198 R N 0.703 121.135 120.500 -0.115 0.000 2.096 198 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 198 R C 2.269 178.666 176.300 0.161 0.000 1.127 198 R CA 1.160 57.189 56.100 -0.119 0.000 0.968 198 R CB -0.196 29.685 30.300 -0.698 0.000 0.861 198 R HN 0.093 nan 8.270 nan 0.000 0.440 199 A N 1.464 124.414 122.820 0.217 0.000 1.873 199 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 199 A C 2.085 179.770 177.584 0.169 0.000 1.186 199 A CA 0.839 53.006 52.037 0.217 0.000 0.616 199 A CB -0.576 18.533 19.000 0.181 0.000 0.823 199 A HN 0.222 nan 8.150 nan 0.000 0.442 200 L N -0.227 121.071 121.223 0.124 0.000 2.079 200 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 200 L C 2.571 179.584 176.870 0.238 0.000 1.081 200 L CA 2.664 57.600 54.840 0.160 0.000 0.752 200 L CB -0.832 41.277 42.059 0.084 0.000 0.896 200 L HN 0.544 nan 8.230 nan 0.000 0.433 201 R N 0.593 121.202 120.500 0.180 0.000 2.070 201 R HA -0.159 4.181 4.340 -0.000 0.000 0.233 201 R C 2.163 178.535 176.300 0.121 0.000 1.137 201 R CA 1.718 57.910 56.100 0.152 0.000 0.945 201 R CB -0.775 29.641 30.300 0.194 0.000 0.845 201 R HN 0.306 nan 8.270 nan 0.000 0.430 202 I N 1.141 121.819 120.570 0.179 0.000 2.118 202 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 202 I C 2.301 178.481 176.117 0.106 0.000 1.070 202 I CA 1.933 63.309 61.300 0.127 0.000 1.327 202 I CB -1.573 36.542 38.000 0.192 0.000 1.034 202 I HN 0.396 nan 8.210 nan 0.000 0.405 203 A N 0.902 123.869 122.820 0.245 0.000 1.930 203 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 203 A C 2.505 180.191 177.584 0.171 0.000 1.175 203 A CA 1.998 54.209 52.037 0.290 0.000 0.627 203 A CB -0.757 18.523 19.000 0.466 0.000 0.815 203 A HN 0.583 nan 8.150 nan 0.000 0.443 204 S N -0.403 115.379 115.700 0.138 0.000 2.399 204 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 204 S C 1.708 176.149 174.600 -0.265 0.000 1.022 204 S CA 1.533 59.558 58.200 -0.291 0.000 0.983 204 S CB -0.751 62.308 63.200 -0.236 0.000 0.803 204 S HN 0.242 nan 8.310 nan 0.000 0.480 205 V N 1.992 121.780 119.914 -0.209 0.000 2.283 205 V HA -0.007 4.113 4.120 -0.000 0.000 0.239 205 V C 2.574 178.503 176.094 -0.275 0.000 1.035 205 V CA 1.124 63.261 62.300 -0.272 0.000 1.018 205 V CB -0.617 30.975 31.823 -0.385 0.000 0.658 205 V HN 0.393 nan 8.190 nan 0.000 0.459 206 I N -0.086 120.291 120.570 -0.322 0.000 2.264 206 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 206 I C 2.170 178.043 176.117 -0.406 0.000 1.111 206 I CA 1.916 62.986 61.300 -0.384 0.000 1.382 206 I CB -0.810 36.809 38.000 -0.636 0.000 1.060 206 I HN 0.239 nan 8.210 nan 0.000 0.418 207 I N -0.645 119.709 120.570 -0.359 0.000 3.098 207 I HA -0.101 4.069 4.170 -0.000 0.000 0.241 207 I C 2.566 178.596 176.117 -0.146 0.000 1.081 207 I CA 0.909 62.067 61.300 -0.237 0.000 1.487 207 I CB -1.662 36.297 38.000 -0.069 0.000 1.366 207 I HN 0.147 nan 8.210 nan 0.000 0.463 208 H N 1.270 120.196 119.070 -0.239 0.000 2.422 208 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 208 H C 1.808 176.923 175.328 -0.356 0.000 1.098 208 H CA 2.117 57.952 56.048 -0.355 0.000 1.315 208 H CB 0.089 29.332 29.762 -0.865 0.000 1.382 208 H HN 0.284 nan 8.280 nan 0.000 0.523 209 D N -1.080 119.128 120.400 -0.320 0.000 2.188 209 D HA -0.089 4.551 4.640 -0.000 0.000 0.239 209 D C 2.329 178.456 176.300 -0.289 0.000 1.059 209 D CA 1.321 55.136 54.000 -0.308 0.000 0.931 209 D CB -0.226 40.439 40.800 -0.226 0.000 1.011 209 D HN 0.205 nan 8.370 nan 0.000 0.424 210 V N 1.967 121.756 119.914 -0.209 0.000 2.214 210 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 210 V C 2.718 178.649 176.094 -0.272 0.000 1.047 210 V CA 2.559 64.748 62.300 -0.184 0.000 0.998 210 V CB -1.267 30.535 31.823 -0.035 0.000 0.633 210 V HN 0.404 nan 8.190 nan 0.000 0.446 211 A N 0.067 122.716 122.820 -0.285 0.000 1.884 211 A HA -0.346 3.974 4.320 -0.000 0.000 0.219 211 A C 2.409 179.673 177.584 -0.534 0.000 1.197 211 A CA 2.662 54.486 52.037 -0.354 0.000 0.637 211 A CB -0.772 18.042 19.000 -0.311 0.000 0.827 211 A HN 0.528 nan 8.150 nan 0.000 0.450 212 R N -0.520 119.587 120.500 -0.654 0.000 2.127 212 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 212 R C 1.272 177.129 176.300 -0.739 0.000 1.134 212 R CA 1.685 57.131 56.100 -1.090 0.000 0.975 212 R CB -0.268 29.581 30.300 -0.752 0.000 0.865 212 R HN 0.546 nan 8.270 nan 0.000 0.447 213 N N -0.599 117.806 118.700 -0.491 0.000 2.422 213 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 213 N C 0.622 175.951 175.510 -0.302 0.000 1.080 213 N CA 0.998 53.837 53.050 -0.353 0.000 0.893 213 N CB 0.830 39.143 38.487 -0.290 0.000 0.973 213 N HN 0.312 nan 8.380 nan 0.000 0.456 214 G N 0.324 108.925 108.800 -0.332 0.000 4.098 214 G HA2 0.093 4.053 3.960 -0.000 0.000 0.300 214 G HA3 0.093 4.053 3.960 -0.000 0.000 0.300 214 G C -0.440 174.319 174.900 -0.234 0.000 1.187 214 G CA -0.337 44.606 45.100 -0.262 0.000 0.964 214 G HN -0.004 nan 8.290 nan 0.000 0.559 215 D N -0.248 120.003 120.400 -0.247 0.000 2.772 215 D HA -0.239 4.401 4.640 -0.000 0.000 0.233 215 D C 0.156 176.393 176.300 -0.105 0.000 1.143 215 D CA 0.943 54.858 54.000 -0.140 0.000 0.700 215 D CB -1.695 39.066 40.800 -0.065 0.000 1.076 215 D HN 0.653 nan 8.370 nan 0.000 0.430 216 Y N -2.385 117.763 120.300 -0.253 0.000 4.079 216 Y HA -0.337 4.213 4.550 -0.000 0.000 0.223 216 Y C 0.980 176.448 175.900 -0.720 0.000 1.155 216 Y CA 0.996 58.890 58.100 -0.344 0.000 1.805 216 Y CB -1.445 36.897 38.460 -0.198 0.000 1.571 216 Y HN 0.233 nan 8.280 nan 0.000 0.654 217 R N 0.683 120.804 120.500 -0.632 0.000 2.196 217 R HA 0.426 4.766 4.340 -0.000 0.000 0.340 217 R C -0.204 175.715 176.300 -0.634 0.000 1.043 217 R CA -0.643 54.819 56.100 -1.062 0.000 0.883 217 R CB 1.072 31.181 30.300 -0.319 0.000 1.078 217 R HN -0.054 nan 8.270 nan 0.000 0.462 218 V N 4.223 123.601 119.914 -0.893 0.000 2.485 218 V HA -0.047 4.073 4.120 -0.000 0.000 0.287 218 V C 0.842 177.013 176.094 0.130 0.000 1.022 218 V CA -0.107 62.041 62.300 -0.252 0.000 1.067 218 V CB 0.455 32.221 31.823 -0.094 0.000 0.967 218 V HN 0.676 nan 8.190 nan 0.000 0.479 219 N N 4.346 123.087 118.700 0.069 0.000 2.444 219 N HA 0.182 4.922 4.740 -0.000 0.000 0.271 219 N C 0.475 176.035 175.510 0.083 0.000 1.069 219 N CA -0.238 52.864 53.050 0.087 0.000 0.965 219 N CB 1.545 39.857 38.487 -0.292 0.000 1.092 219 N HN 0.738 nan 8.380 nan 0.000 0.476 220 E N 1.297 121.485 120.200 -0.021 0.000 2.465 220 E HA 0.070 4.420 4.350 -0.000 0.000 0.209 220 E C -0.408 176.076 176.600 -0.194 0.000 0.951 220 E CA 0.012 56.387 56.400 -0.042 0.000 0.997 220 E CB 0.438 30.046 29.700 -0.154 0.000 1.025 220 E HN 0.605 nan 8.360 nan 0.000 0.500 221 H N 0.040 119.088 119.070 -0.037 0.000 2.519 221 H HA 0.319 4.875 4.556 -0.000 0.000 0.316 221 H C -0.713 174.359 175.328 -0.426 0.000 1.065 221 H CA -0.056 55.892 56.048 -0.168 0.000 1.264 221 H CB 0.237 29.899 29.762 -0.166 0.000 1.413 221 H HN -0.090 nan 8.280 nan 0.000 0.465 222 F N 1.406 121.088 119.950 -0.446 0.000 2.603 222 F HA 0.135 4.662 4.527 -0.000 0.000 0.317 222 F C 0.610 176.136 175.800 -0.457 0.000 1.066 222 F CA -1.084 56.665 58.000 -0.418 0.000 0.941 222 F CB 1.445 40.091 39.000 -0.589 0.000 1.291 222 F HN 0.466 nan 8.300 nan 0.000 0.472 223 D N -0.576 119.767 120.400 -0.095 0.000 2.423 223 D HA 0.063 4.703 4.640 -0.000 0.000 0.255 223 D C 0.999 177.160 176.300 -0.232 0.000 1.174 223 D CA -0.278 53.665 54.000 -0.096 0.000 1.008 223 D CB 1.392 42.182 40.800 -0.016 0.000 1.101 223 D HN 0.438 nan 8.370 nan 0.000 0.516 224 S N -0.853 114.750 115.700 -0.162 0.000 2.571 224 S HA -0.146 4.324 4.470 -0.000 0.000 0.245 224 S C 0.876 175.388 174.600 -0.145 0.000 0.976 224 S CA 0.902 58.986 58.200 -0.193 0.000 0.954 224 S CB -0.295 62.849 63.200 -0.093 0.000 0.756 224 S HN 0.392 nan 8.310 nan 0.000 0.535 225 Q N -1.001 118.749 119.800 -0.083 0.000 2.179 225 Q HA 0.183 4.523 4.340 -0.000 0.000 0.213 225 Q C -0.500 175.594 176.000 0.156 0.000 0.833 225 Q CA -0.165 55.662 55.803 0.039 0.000 0.990 225 Q CB -0.465 28.297 28.738 0.040 0.000 1.132 225 Q HN 0.659 nan 8.270 nan 0.000 0.493 226 W N 1.711 123.019 121.300 0.013 0.000 4.949 226 W HA -0.210 4.450 4.660 -0.000 0.000 0.380 226 W C -0.561 176.074 176.519 0.194 0.000 1.446 226 W CA 0.130 57.501 57.345 0.043 0.000 0.869 226 W CB -1.881 27.517 29.460 -0.103 0.000 2.591 226 W HN 0.049 nan 8.180 nan 0.000 1.398 227 N N 0.661 119.517 118.700 0.261 0.000 2.372 227 N HA 0.400 5.140 4.740 -0.000 0.000 0.291 227 N C -2.360 173.166 175.510 0.028 0.000 1.024 227 N CA -1.707 51.434 53.050 0.153 0.000 0.873 227 N CB 1.428 39.945 38.487 0.051 0.000 1.206 227 N HN -0.331 nan 8.380 nan 0.000 0.486 228 P HA 0.133 nan 4.420 nan 0.000 0.266 228 P C -0.146 176.988 177.300 -0.277 0.000 1.195 228 P CA 0.305 63.077 63.100 -0.547 0.000 0.768 228 P CB 0.664 32.033 31.700 -0.551 0.000 0.838 229 I N 3.738 124.177 120.570 -0.217 0.000 2.692 229 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 229 I C 1.435 177.618 176.117 0.111 0.000 1.191 229 I CA -0.611 60.697 61.300 0.014 0.000 1.128 229 I CB 0.573 38.670 38.000 0.162 0.000 1.585 229 I HN 0.250 nan 8.210 nan 0.000 0.558 230 R N 2.194 122.692 120.500 -0.004 0.000 2.133 230 R HA -0.193 4.146 4.340 -0.000 0.000 0.247 230 R C 1.434 178.015 176.300 0.468 0.000 1.151 230 R CA 1.719 57.864 56.100 0.075 0.000 0.971 230 R CB -0.376 29.775 30.300 -0.249 0.000 0.866 230 R HN 0.671 nan 8.270 nan 0.000 0.447 231 D N -1.237 119.377 120.400 0.357 0.000 2.323 231 D HA -0.146 4.494 4.640 -0.000 0.000 0.209 231 D C 0.478 177.015 176.300 0.395 0.000 0.973 231 D CA -0.331 53.922 54.000 0.422 0.000 0.874 231 D CB -0.643 40.280 40.800 0.205 0.000 0.930 231 D HN 0.122 nan 8.370 nan 0.000 0.521 232 Y N 2.763 123.178 120.300 0.191 0.000 2.981 232 Y HA -0.214 4.336 4.550 -0.000 0.000 0.359 232 Y C 0.715 176.629 175.900 0.025 0.000 1.271 232 Y CA 0.732 58.847 58.100 0.025 0.000 1.617 232 Y CB -0.230 38.149 38.460 -0.136 0.000 1.154 232 Y HN 0.000 nan 8.280 nan 0.000 0.570 233 N N 3.346 121.812 118.700 -0.391 0.000 2.756 233 N HA -0.273 4.467 4.740 -0.000 0.000 0.248 233 N C 0.812 176.259 175.510 -0.105 0.000 1.062 233 N CA 1.327 54.231 53.050 -0.244 0.000 0.696 233 N CB -0.698 37.703 38.487 -0.143 0.000 0.946 233 N HN 0.798 nan 8.380 nan 0.000 0.548 234 K N 0.368 120.652 120.400 -0.193 0.000 2.361 234 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 234 K C 1.311 177.707 176.600 -0.339 0.000 1.039 234 K CA 0.999 57.000 56.287 -0.477 0.000 1.001 234 K CB 0.266 32.501 32.500 -0.442 0.000 0.795 234 K HN 0.310 nan 8.250 nan 0.000 0.495 235 D N -0.673 119.580 120.400 -0.244 0.000 2.317 235 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 235 D C -0.129 176.020 176.300 -0.253 0.000 0.966 235 D CA 0.618 54.494 54.000 -0.208 0.000 0.876 235 D CB -0.075 40.626 40.800 -0.165 0.000 0.927 235 D HN 0.162 nan 8.370 nan 0.000 0.519 236 N N 1.318 119.835 118.700 -0.306 0.000 2.723 236 N HA 0.127 4.867 4.740 -0.000 0.000 0.290 236 N C -2.166 173.152 175.510 -0.320 0.000 1.882 236 N CA -1.003 51.736 53.050 -0.517 0.000 0.851 236 N CB 1.815 39.946 38.487 -0.594 0.000 1.234 236 N HN 0.014 nan 8.380 nan 0.000 0.491 237 P HA -0.045 nan 4.420 nan 0.000 0.234 237 P C 0.556 177.867 177.300 0.018 0.000 1.167 237 P CA 0.813 63.856 63.100 -0.094 0.000 0.763 237 P CB 0.400 31.996 31.700 -0.173 0.000 0.835 238 A N -1.414 121.411 122.820 0.008 0.000 2.508 238 A HA 0.157 4.477 4.320 -0.000 0.000 0.257 238 A C 0.288 178.042 177.584 0.283 0.000 1.226 238 A CA -0.355 51.759 52.037 0.128 0.000 0.947 238 A CB -0.807 18.254 19.000 0.103 0.000 1.079 238 A HN 0.231 nan 8.150 nan 0.000 0.531 239 H N 0.541 119.674 119.070 0.105 0.000 2.820 239 H HA 0.209 4.765 4.556 -0.000 0.000 0.278 239 H C 0.840 176.290 175.328 0.204 0.000 1.142 239 H CA -0.717 55.412 56.048 0.136 0.000 1.346 239 H CB 0.756 30.597 29.762 0.133 0.000 1.438 239 H HN 0.327 nan 8.280 nan 0.000 0.473 240 R N 1.595 122.271 120.500 0.293 0.000 2.154 240 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 240 R C 0.543 177.107 176.300 0.441 0.000 1.155 240 R CA 1.054 57.356 56.100 0.336 0.000 0.979 240 R CB -0.095 30.230 30.300 0.042 0.000 0.869 240 R HN 0.364 nan 8.270 nan 0.000 0.452 241 F N 2.296 122.384 119.950 0.230 0.000 2.533 241 F HA 0.051 4.578 4.527 -0.000 0.000 0.378 241 F C 0.370 176.335 175.800 0.276 0.000 1.070 241 F CA -0.422 57.706 58.000 0.212 0.000 1.172 241 F CB 0.010 39.100 39.000 0.151 0.000 1.085 241 F HN 0.004 nan 8.300 nan 0.000 0.552 242 R N 3.481 123.892 120.500 -0.148 0.000 3.264 242 R HA -0.187 4.153 4.340 -0.000 0.000 0.251 242 R C 0.088 176.532 176.300 0.240 0.000 0.971 242 R CA 0.321 56.422 56.100 0.002 0.000 0.658 242 R CB -1.750 28.315 30.300 -0.391 0.000 1.095 242 R HN 0.805 nan 8.270 nan 0.000 0.443 243 A N 0.909 123.909 122.820 0.299 0.000 2.586 243 A HA -0.007 4.312 4.320 -0.000 0.000 0.231 243 A C 0.173 177.937 177.584 0.300 0.000 1.055 243 A CA 0.213 52.424 52.037 0.290 0.000 0.756 243 A CB 0.074 19.233 19.000 0.266 0.000 0.988 243 A HN 0.399 nan 8.150 nan 0.000 0.509 244 Y N 2.303 122.667 120.300 0.106 0.000 2.497 244 Y HA 0.404 4.954 4.550 -0.000 0.000 0.334 244 Y C 1.120 176.995 175.900 -0.042 0.000 1.199 244 Y CA 1.098 59.232 58.100 0.057 0.000 1.425 244 Y CB 0.069 38.517 38.460 -0.019 0.000 1.291 244 Y HN 1.832 nan 8.280 nan 0.000 0.562 245 G N 3.252 111.388 108.800 -1.106 0.000 2.509 245 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.259 245 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.259 245 G C -0.007 174.361 174.900 -0.887 0.000 1.169 245 G CA -0.288 43.879 45.100 -1.555 0.000 0.953 245 G HN 1.530 nan 8.290 nan 0.000 0.563 246 G N -0.350 108.028 108.800 -0.703 0.000 2.452 246 G HA2 0.749 4.709 3.960 -0.000 0.000 0.324 246 G HA3 0.749 4.709 3.960 -0.000 0.000 0.324 246 G C -0.041 174.709 174.900 -0.250 0.000 1.214 246 G CA 0.943 45.980 45.100 -0.105 0.000 0.947 246 G HN 1.704 nan 8.290 nan 0.000 0.478 247 T N 1.006 115.389 114.554 -0.285 0.000 3.053 247 T HA 0.440 4.790 4.350 -0.000 0.000 0.363 247 T C -1.912 172.149 174.700 -1.065 0.000 1.239 247 T CA -1.737 59.947 62.100 -0.694 0.000 1.071 247 T CB 2.081 70.550 68.868 -0.664 0.000 1.089 247 T HN 0.138 nan 8.240 nan 0.000 0.527 248 P HA -0.166 nan 4.420 nan 0.000 0.218 248 P C 1.992 178.781 177.300 -0.852 0.000 1.152 248 P CA 1.547 63.590 63.100 -1.761 0.000 0.857 248 P CB -0.199 30.776 31.700 -1.209 0.000 0.787 249 G N -0.781 107.563 108.800 -0.760 0.000 2.513 249 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 249 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 249 G C 1.379 176.380 174.900 0.168 0.000 1.160 249 G CA 1.120 45.924 45.100 -0.494 0.000 0.767 249 G HN 0.318 nan 8.290 nan 0.000 0.571 250 H N -0.395 118.796 119.070 0.203 0.000 2.387 250 H HA -0.047 4.508 4.556 -0.000 0.000 0.299 250 H C 2.389 178.039 175.328 0.537 0.000 1.090 250 H CA 1.055 57.320 56.048 0.362 0.000 1.332 250 H CB -0.383 29.613 29.762 0.389 0.000 1.386 250 H HN 0.508 nan 8.280 nan 0.000 0.516 251 W N 0.799 122.307 121.300 0.347 0.000 2.332 251 W HA -0.106 4.554 4.660 -0.000 0.000 0.321 251 W C 2.656 179.324 176.519 0.249 0.000 1.219 251 W CA 0.235 57.748 57.345 0.280 0.000 1.277 251 W CB -1.517 28.020 29.460 0.127 0.000 1.161 251 W HN 0.134 nan 8.180 nan 0.000 0.476 252 I N 0.320 121.092 120.570 0.336 0.000 2.361 252 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 252 I C 2.495 178.744 176.117 0.220 0.000 1.133 252 I CA 1.691 63.114 61.300 0.205 0.000 1.413 252 I CB -0.296 37.679 38.000 -0.041 0.000 1.073 252 I HN 0.039 nan 8.210 nan 0.000 0.424 253 E N -0.112 120.228 120.200 0.233 0.000 2.072 253 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 253 E C 2.000 178.663 176.600 0.105 0.000 0.985 253 E CA 1.470 57.959 56.400 0.148 0.000 0.801 253 E CB -0.215 29.567 29.700 0.137 0.000 0.750 253 E HN 0.550 nan 8.360 nan 0.000 0.452 254 W N 0.471 121.839 121.300 0.114 0.000 2.350 254 W HA -0.081 4.579 4.660 -0.000 0.000 0.289 254 W C 2.262 178.828 176.519 0.077 0.000 1.215 254 W CA 1.247 58.640 57.345 0.081 0.000 1.236 254 W CB -0.616 28.915 29.460 0.119 0.000 1.130 254 W HN 0.214 nan 8.180 nan 0.000 0.541 255 G N 0.172 109.168 108.800 0.326 0.000 2.480 255 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 255 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 255 G C 1.494 176.435 174.900 0.068 0.000 1.200 255 G CA 1.327 46.543 45.100 0.193 0.000 0.782 255 G HN 0.226 nan 8.290 nan 0.000 0.554 256 R N -0.170 120.354 120.500 0.039 0.000 2.083 256 R HA 0.036 4.376 4.340 -0.000 0.000 0.237 256 R C 1.436 177.670 176.300 -0.110 0.000 1.137 256 R CA 0.351 56.400 56.100 -0.085 0.000 0.951 256 R CB -0.549 29.727 30.300 -0.040 0.000 0.851 256 R HN 0.313 nan 8.270 nan 0.000 0.434 260 H N 0.921 119.976 119.070 -0.025 0.000 2.357 260 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 260 H C 2.173 177.498 175.328 -0.005 0.000 1.082 260 H CA 1.659 57.705 56.048 -0.004 0.000 1.342 260 H CB 0.391 30.151 29.762 -0.003 0.000 1.389 260 H HN 0.223 nan 8.280 nan 0.000 0.511 261 L N 0.142 121.420 121.223 0.092 0.000 2.083 261 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 261 L C 2.611 179.453 176.870 -0.046 0.000 1.083 261 L CA 1.421 56.258 54.840 -0.005 0.000 0.752 261 L CB -0.254 41.784 42.059 -0.035 0.000 0.899 261 L HN 0.319 nan 8.230 nan 0.000 0.433 262 H N -0.788 118.197 119.070 -0.142 0.000 2.321 262 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 262 H C 2.135 177.386 175.328 -0.127 0.000 1.087 262 H CA 1.749 57.693 56.048 -0.173 0.000 1.319 262 H CB 0.074 29.720 29.762 -0.194 0.000 1.379 262 H HN 0.377 nan 8.280 nan 0.000 0.501 263 A N 1.001 123.896 122.820 0.124 0.000 1.902 263 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 263 A C 2.601 180.188 177.584 0.004 0.000 1.181 263 A CA 1.631 53.712 52.037 0.074 0.000 0.623 263 A CB -1.378 17.674 19.000 0.086 0.000 0.818 263 A HN 0.652 nan 8.150 nan 0.000 0.443 264 A N -0.201 122.631 122.820 0.020 0.000 1.883 264 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 264 A C 2.188 179.742 177.584 -0.050 0.000 1.186 264 A CA 1.636 53.692 52.037 0.031 0.000 0.624 264 A CB -0.634 18.351 19.000 -0.025 0.000 0.822 264 A HN 0.487 nan 8.150 nan 0.000 0.444 265 L N -1.090 120.049 121.223 -0.140 0.000 2.056 265 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 265 L C 2.633 179.393 176.870 -0.182 0.000 1.078 265 L CA 1.529 56.267 54.840 -0.171 0.000 0.749 265 L CB -0.576 41.344 42.059 -0.232 0.000 0.901 265 L HN 0.475 nan 8.230 nan 0.000 0.433 266 E N 0.181 120.247 120.200 -0.223 0.000 2.077 266 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 266 E C 2.304 178.732 176.600 -0.286 0.000 0.989 266 E CA 1.185 57.449 56.400 -0.228 0.000 0.800 266 E CB -0.146 29.445 29.700 -0.181 0.000 0.746 266 E HN 0.489 nan 8.360 nan 0.000 0.452 267 A N 1.889 124.570 122.820 -0.231 0.000 1.940 267 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 267 A C 1.930 179.232 177.584 -0.470 0.000 1.176 267 A CA 1.630 53.483 52.037 -0.306 0.000 0.631 267 A CB -0.605 18.329 19.000 -0.111 0.000 0.814 267 A HN 0.255 nan 8.150 nan 0.000 0.446 268 R N -1.869 118.483 120.500 -0.248 0.000 2.752 268 R HA 0.345 4.685 4.340 -0.000 0.000 0.279 268 R C -0.655 175.673 176.300 0.047 0.000 1.212 268 R CA -0.261 55.786 56.100 -0.088 0.000 1.169 268 R CB -1.012 29.312 30.300 0.040 0.000 1.286 268 R HN 0.194 nan 8.270 nan 0.000 0.564 269 F N 0.093 120.026 119.950 -0.029 0.000 3.067 269 F HA -0.285 4.242 4.527 -0.000 0.000 0.279 269 F C -0.048 175.725 175.800 -0.045 0.000 0.945 269 F CA 1.173 59.152 58.000 -0.035 0.000 0.948 269 F CB -1.536 37.448 39.000 -0.027 0.000 0.898 269 F HN 0.489 nan 8.300 nan 0.000 0.746 270 E N 0.246 120.449 120.200 0.004 0.000 2.185 270 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 270 E C -0.121 176.424 176.600 -0.093 0.000 0.879 270 E CA -0.624 55.763 56.400 -0.022 0.000 0.756 270 E CB 1.245 30.925 29.700 -0.033 0.000 1.152 270 E HN 0.099 nan 8.360 nan 0.000 0.416 271 T N 6.783 121.292 114.554 -0.074 0.000 2.831 271 T HA 0.099 4.449 4.350 -0.000 0.000 0.291 271 T C -2.066 172.533 174.700 -0.169 0.000 0.981 271 T CA -0.648 61.383 62.100 -0.114 0.000 1.174 271 T CB 0.301 69.131 68.868 -0.064 0.000 0.929 271 T HN 0.379 nan 8.240 nan 0.000 0.532 272 P HA 0.346 nan 4.420 nan 0.000 0.281 272 P C -2.771 174.365 177.300 -0.273 0.000 1.249 272 P CA -1.994 60.897 63.100 -0.350 0.000 0.810 272 P CB 0.000 31.307 31.700 -0.656 0.000 1.008 273 P HA 0.012 nan 4.420 nan 0.000 0.262 273 P C 0.846 177.957 177.300 -0.316 0.000 1.182 273 P CA 0.278 63.204 63.100 -0.291 0.000 0.761 273 P CB 0.156 31.562 31.700 -0.491 0.000 0.795 274 A N 4.929 127.691 122.820 -0.097 0.000 2.019 274 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 274 A C 1.718 179.311 177.584 0.014 0.000 1.164 274 A CA 0.998 53.026 52.037 -0.015 0.000 0.644 274 A CB -1.229 17.805 19.000 0.057 0.000 0.805 274 A HN 0.842 nan 8.150 nan 0.000 0.449 275 W N -0.234 121.047 121.300 -0.031 0.000 2.525 275 W HA -0.029 4.631 4.660 -0.000 0.000 0.259 275 W C 1.140 177.677 176.519 0.030 0.000 1.253 275 W CA 0.547 57.881 57.345 -0.020 0.000 1.262 275 W CB -1.024 28.263 29.460 -0.288 0.000 1.122 275 W HN 0.253 nan 8.180 nan 0.000 0.607 276 L N 0.862 121.781 121.223 -0.506 0.000 1.994 276 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 276 L C 2.794 179.600 176.870 -0.107 0.000 1.071 276 L CA 1.416 56.016 54.840 -0.400 0.000 0.745 276 L CB -1.106 40.671 42.059 -0.470 0.000 0.892 276 L HN 0.025 nan 8.230 nan 0.000 0.431 277 L N -0.310 120.851 121.223 -0.103 0.000 2.109 277 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 277 L C 2.339 179.185 176.870 -0.040 0.000 1.086 277 L CA 1.624 56.381 54.840 -0.139 0.000 0.760 277 L CB -0.501 41.435 42.059 -0.205 0.000 0.910 277 L HN 0.198 nan 8.230 nan 0.000 0.437 278 E N -0.301 119.928 120.200 0.048 0.000 2.038 278 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 278 E C 1.757 178.431 176.600 0.122 0.000 1.000 278 E CA 1.560 58.026 56.400 0.111 0.000 0.803 278 E CB -0.221 29.599 29.700 0.199 0.000 0.750 278 E HN 0.540 nan 8.360 nan 0.000 0.448 279 D N 0.406 120.951 120.400 0.242 0.000 2.178 279 D HA -0.103 4.536 4.640 -0.000 0.000 0.202 279 D C 1.839 178.175 176.300 0.060 0.000 0.974 279 D CA 1.131 55.298 54.000 0.279 0.000 0.841 279 D CB -0.291 40.837 40.800 0.547 0.000 0.953 279 D HN 0.168 nan 8.370 nan 0.000 0.478 280 A N 1.199 124.055 122.820 0.061 0.000 1.902 280 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 280 A C 2.075 179.660 177.584 0.001 0.000 1.181 280 A CA 1.545 53.598 52.037 0.026 0.000 0.623 280 A CB -0.401 18.565 19.000 -0.056 0.000 0.818 280 A HN 0.143 nan 8.150 nan 0.000 0.443 281 K N -0.853 119.525 120.400 -0.038 0.000 2.057 281 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 281 K C 2.154 178.762 176.600 0.014 0.000 1.049 281 K CA 1.153 57.455 56.287 0.026 0.000 0.931 281 K CB -0.494 32.030 32.500 0.039 0.000 0.714 281 K HN 0.475 nan 8.250 nan 0.000 0.440 282 G N 1.334 109.955 108.800 -0.297 0.000 2.421 282 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 282 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 282 G C 1.471 176.005 174.900 -0.610 0.000 1.171 282 G CA 0.642 45.229 45.100 -0.856 0.000 0.775 282 G HN 0.105 nan 8.290 nan 0.000 0.543 283 L N -0.899 120.126 121.223 -0.330 0.000 2.141 283 L HA 0.056 4.396 4.340 -0.000 0.000 0.209 283 L C 2.502 179.495 176.870 0.205 0.000 1.094 283 L CA 0.623 55.495 54.840 0.053 0.000 0.763 283 L CB -0.318 41.858 42.059 0.195 0.000 0.908 283 L HN 0.247 nan 8.230 nan 0.000 0.437 284 F N 0.106 120.096 119.950 0.067 0.000 2.084 284 F HA -0.267 4.260 4.527 -0.000 0.000 0.296 284 F C 2.649 178.555 175.800 0.177 0.000 1.111 284 F CA 1.956 60.030 58.000 0.124 0.000 1.224 284 F CB -0.396 38.682 39.000 0.130 0.000 0.991 284 F HN 0.059 nan 8.300 nan 0.000 0.471 285 H N -0.610 118.590 119.070 0.217 0.000 2.352 285 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 285 H C 2.248 177.619 175.328 0.071 0.000 1.097 285 H CA 0.891 57.007 56.048 0.114 0.000 1.311 285 H CB -0.079 29.762 29.762 0.132 0.000 1.377 285 H HN 0.369 nan 8.280 nan 0.000 0.504 286 A N -0.242 122.698 122.820 0.199 0.000 1.933 286 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 286 A C 2.438 180.256 177.584 0.389 0.000 1.175 286 A CA 2.008 54.176 52.037 0.219 0.000 0.628 286 A CB -0.890 18.206 19.000 0.160 0.000 0.814 286 A HN 0.510 nan 8.150 nan 0.000 0.444 287 T N 0.098 114.850 114.554 0.331 0.000 2.821 287 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 287 T C 1.774 176.577 174.700 0.171 0.000 1.046 287 T CA 1.438 63.645 62.100 0.179 0.000 1.139 287 T CB -0.317 68.497 68.868 -0.090 0.000 0.871 287 T HN 0.440 nan 8.240 nan 0.000 0.454 288 I N 0.449 121.061 120.570 0.070 0.000 2.277 288 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 288 I C 2.825 179.060 176.117 0.196 0.000 1.094 288 I CA 0.856 62.199 61.300 0.072 0.000 1.393 288 I CB -0.353 37.465 38.000 -0.303 0.000 1.078 288 I HN 0.113 nan 8.210 nan 0.000 0.417 289 R N 1.243 121.874 120.500 0.219 0.000 2.115 289 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 289 R C 1.687 178.090 176.300 0.172 0.000 1.133 289 R CA 2.617 58.835 56.100 0.198 0.000 0.935 289 R CB -0.224 30.152 30.300 0.127 0.000 0.853 289 R HN 0.338 nan 8.270 nan 0.000 0.433 290 D N -1.053 119.464 120.400 0.194 0.000 2.216 290 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 290 D C 1.294 177.645 176.300 0.086 0.000 0.960 290 D CA 1.268 55.360 54.000 0.153 0.000 0.861 290 D CB 0.139 41.077 40.800 0.231 0.000 0.985 290 D HN 0.415 nan 8.370 nan 0.000 0.493 291 A N -0.387 122.498 122.820 0.108 0.000 2.288 291 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 291 A C 0.461 178.123 177.584 0.130 0.000 1.199 291 A CA -0.447 51.648 52.037 0.097 0.000 0.891 291 A CB -0.100 18.923 19.000 0.038 0.000 0.923 291 A HN 0.259 nan 8.150 nan 0.000 0.500 292 W N 0.925 122.153 121.300 -0.120 0.000 2.331 292 W HA 0.411 5.071 4.660 -0.000 0.000 0.306 292 W C 0.319 176.710 176.519 -0.212 0.000 1.162 292 W CA -0.315 56.761 57.345 -0.447 0.000 1.232 292 W CB 0.446 29.596 29.460 -0.518 0.000 1.235 292 W HN 0.634 nan 8.180 nan 0.000 0.479 293 A N 6.755 128.929 122.820 -1.076 0.000 2.261 293 A HA -0.229 4.091 4.320 -0.000 0.000 0.282 293 A C -1.804 175.583 177.584 -0.327 0.000 1.403 293 A CA 0.926 52.494 52.037 -0.783 0.000 0.753 293 A CB -1.459 16.980 19.000 -0.936 0.000 1.125 293 A HN 0.579 nan 8.150 nan 0.000 0.358 294 P HA 0.163 nan 4.420 nan 0.000 0.267 294 P C -0.050 177.196 177.300 -0.090 0.000 1.289 294 P CA 0.974 64.015 63.100 -0.099 0.000 0.866 294 P CB 0.345 32.010 31.700 -0.059 0.000 1.309 295 D N -1.433 118.890 120.400 -0.128 0.000 2.740 295 D HA 0.276 4.916 4.640 -0.000 0.000 0.301 295 D C 1.142 177.381 176.300 -0.101 0.000 1.408 295 D CA -0.450 53.491 54.000 -0.099 0.000 0.808 295 D CB -0.427 40.316 40.800 -0.095 0.000 1.128 295 D HN 0.118 nan 8.370 nan 0.000 0.465 296 G N -0.863 107.874 108.800 -0.105 0.000 2.176 296 G HA2 0.060 4.020 3.960 -0.000 0.000 0.253 296 G HA3 0.060 4.020 3.960 -0.000 0.000 0.253 296 G C 0.321 175.155 174.900 -0.109 0.000 0.979 296 G CA 0.045 45.091 45.100 -0.089 0.000 0.641 296 G HN 1.104 nan 8.290 nan 0.000 0.530 297 A N -0.541 122.178 122.820 -0.168 0.000 2.572 297 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 297 A C -0.477 176.913 177.584 -0.323 0.000 1.072 297 A CA -0.249 51.677 52.037 -0.186 0.000 0.691 297 A CB 1.218 20.116 19.000 -0.170 0.000 1.291 297 A HN 0.092 nan 8.150 nan 0.000 0.404 298 D N 0.099 120.323 120.400 -0.294 0.000 2.362 298 D HA 0.496 5.136 4.640 -0.000 0.000 0.238 298 D C 0.795 176.666 176.300 -0.714 0.000 1.212 298 D CA 2.025 55.690 54.000 -0.558 0.000 0.902 298 D CB 0.995 41.757 40.800 -0.063 0.000 1.180 298 D HN 1.507 nan 8.370 nan 0.000 0.445 299 G N -0.646 107.249 108.800 -1.507 0.000 2.497 299 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 299 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 299 G C -1.276 173.118 174.900 -0.843 0.000 1.288 299 G CA -0.994 43.482 45.100 -1.041 0.000 0.899 299 G HN 0.272 nan 8.290 nan 0.000 0.608 300 F N 0.377 120.149 119.950 -0.297 0.000 2.420 300 F HA 0.555 5.082 4.527 -0.000 0.000 0.342 300 F C 1.265 176.922 175.800 -0.239 0.000 1.113 300 F CA -0.393 57.478 58.000 -0.215 0.000 1.059 300 F CB 1.978 40.827 39.000 -0.251 0.000 1.128 300 F HN 0.550 nan 8.300 nan 0.000 0.475 301 V N 1.553 121.453 119.914 -0.024 0.000 2.881 301 V HA 0.074 4.194 4.120 -0.000 0.000 0.303 301 V C 0.438 176.468 176.094 -0.105 0.000 1.070 301 V CA -0.427 61.831 62.300 -0.070 0.000 1.074 301 V CB 0.752 32.523 31.823 -0.086 0.000 1.012 301 V HN 0.872 nan 8.190 nan 0.000 0.482 302 Y N 2.795 122.964 120.300 -0.219 0.000 2.206 302 Y HA 0.127 4.677 4.550 -0.000 0.000 0.292 302 Y C 1.542 177.270 175.900 -0.287 0.000 1.123 302 Y CA 1.235 59.161 58.100 -0.290 0.000 1.142 302 Y CB 0.116 38.452 38.460 -0.206 0.000 1.006 302 Y HN 0.955 nan 8.280 nan 0.000 0.518 303 S N -0.706 114.870 115.700 -0.206 0.000 2.599 303 S HA 0.717 5.187 4.470 -0.000 0.000 0.294 303 S C -1.107 173.367 174.600 -0.211 0.000 1.094 303 S CA -0.565 57.465 58.200 -0.283 0.000 0.931 303 S CB 2.016 65.158 63.200 -0.097 0.000 1.093 303 S HN 0.081 nan 8.310 nan 0.000 0.488 307 W N -0.049 121.271 121.300 0.033 0.000 2.848 307 W HA 0.114 4.774 4.660 -0.000 0.000 0.241 307 W C 0.435 176.971 176.519 0.027 0.000 1.289 307 W CA 0.256 57.610 57.345 0.014 0.000 1.396 307 W CB 0.115 29.569 29.460 -0.011 0.000 1.138 307 W HN 0.289 nan 8.180 nan 0.000 0.677 308 D N -1.250 119.271 120.400 0.202 0.000 2.433 308 D HA 0.164 4.804 4.640 -0.000 0.000 0.211 308 D C 1.890 178.260 176.300 0.117 0.000 1.114 308 D CA 0.764 54.849 54.000 0.142 0.000 0.837 308 D CB 0.290 41.156 40.800 0.109 0.000 0.984 308 D HN 0.167 nan 8.370 nan 0.000 0.505 309 G N 1.356 110.231 108.800 0.125 0.000 2.175 309 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 309 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 309 G C 0.363 175.308 174.900 0.075 0.000 0.982 309 G CA -0.168 45.009 45.100 0.129 0.000 0.641 309 G HN 0.274 nan 8.290 nan 0.000 0.527 310 K N 1.250 121.681 120.400 0.052 0.000 2.249 310 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 310 K C -2.403 174.199 176.600 0.003 0.000 1.033 310 K CA -1.831 54.473 56.287 0.028 0.000 0.946 310 K CB 1.027 33.547 32.500 0.034 0.000 1.005 310 K HN 0.042 nan 8.250 nan 0.000 0.469 311 P HA 0.080 nan 4.420 nan 0.000 0.269 311 P C 0.063 177.354 177.300 -0.015 0.000 1.209 311 P CA 0.103 63.185 63.100 -0.030 0.000 0.776 311 P CB 0.698 32.375 31.700 -0.039 0.000 0.876 312 I N 0.438 121.000 120.570 -0.014 0.000 4.274 312 I HA 0.082 4.252 4.170 -0.000 0.000 0.246 312 I C 0.015 176.144 176.117 0.021 0.000 1.052 312 I CA -0.114 61.195 61.300 0.015 0.000 1.840 312 I CB -0.164 37.864 38.000 0.047 0.000 1.576 312 I HN -0.081 nan 8.210 nan 0.000 0.451 313 V N 3.517 123.460 119.914 0.049 0.000 2.415 313 V HA 0.138 4.258 4.120 -0.000 0.000 0.267 313 V C 0.996 177.110 176.094 0.033 0.000 1.042 313 V CA 0.278 62.620 62.300 0.070 0.000 1.000 313 V CB 0.378 32.305 31.823 0.174 0.000 1.015 313 V HN 0.343 nan 8.190 nan 0.000 0.478 314 R N 1.931 122.430 120.500 -0.002 0.000 2.334 314 R HA 0.153 4.493 4.340 -0.000 0.000 0.216 314 R C 0.153 176.426 176.300 -0.046 0.000 0.905 314 R CA -0.295 55.785 56.100 -0.033 0.000 1.064 314 R CB 0.422 30.693 30.300 -0.049 0.000 1.046 314 R HN 0.629 nan 8.270 nan 0.000 0.508 315 E N 1.666 121.845 120.200 -0.036 0.000 2.415 315 E HA -0.004 4.346 4.350 -0.000 0.000 0.262 315 E C -0.134 176.435 176.600 -0.051 0.000 1.038 315 E CA 0.366 56.733 56.400 -0.054 0.000 0.921 315 E CB 0.519 30.180 29.700 -0.066 0.000 0.950 315 E HN -0.145 nan 8.360 nan 0.000 0.438 316 R N 2.128 122.600 120.500 -0.048 0.000 2.230 316 R HA 0.260 4.600 4.340 -0.000 0.000 0.337 316 R C -0.736 175.555 176.300 -0.014 0.000 1.063 316 R CA -0.554 55.534 56.100 -0.020 0.000 0.935 316 R CB -0.409 29.913 30.300 0.037 0.000 1.121 316 R HN 0.200 nan 8.270 nan 0.000 0.486 317 V N 3.314 123.176 119.914 -0.086 0.000 2.834 317 V HA 0.172 4.292 4.120 -0.000 0.000 0.301 317 V C 2.126 178.156 176.094 -0.108 0.000 1.066 317 V CA -0.425 61.800 62.300 -0.125 0.000 1.052 317 V CB 1.470 33.127 31.823 -0.276 0.000 1.021 317 V HN 0.693 nan 8.190 nan 0.000 0.480 318 R N 2.726 123.229 120.500 0.005 0.000 2.070 318 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 318 R C 2.291 178.578 176.300 -0.022 0.000 1.138 318 R CA 2.381 58.538 56.100 0.094 0.000 0.936 318 R CB -0.271 30.146 30.300 0.196 0.000 0.839 318 R HN 0.946 nan 8.270 nan 0.000 0.429 319 W N 0.583 121.798 121.300 -0.143 0.000 2.325 319 W HA -0.063 4.597 4.660 -0.000 0.000 0.299 319 W C -1.347 175.019 176.519 -0.256 0.000 1.215 319 W CA 0.560 57.696 57.345 -0.349 0.000 1.244 319 W CB -2.018 26.930 29.460 -0.854 0.000 1.140 319 W HN 0.150 nan 8.180 nan 0.000 0.523 320 P HA -0.220 nan 4.420 nan 0.000 0.215 320 P C 2.143 179.103 177.300 -0.566 0.000 1.157 320 P CA 2.436 65.046 63.100 -0.817 0.000 0.874 320 P CB -0.424 30.666 31.700 -1.017 0.000 0.790 321 I N -1.195 119.147 120.570 -0.380 0.000 2.439 321 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 321 I C 1.802 177.783 176.117 -0.227 0.000 1.139 321 I CA 1.072 62.174 61.300 -0.330 0.000 1.438 321 I CB -0.146 37.830 38.000 -0.040 0.000 1.085 321 I HN -0.231 nan 8.210 nan 0.000 0.427 322 V N 1.294 121.154 119.914 -0.090 0.000 2.287 322 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 322 V C 2.520 178.639 176.094 0.041 0.000 1.053 322 V CA 1.893 64.172 62.300 -0.034 0.000 1.027 322 V CB -0.749 31.038 31.823 -0.059 0.000 0.646 322 V HN 0.442 nan 8.190 nan 0.000 0.447 323 E N 0.414 120.654 120.200 0.066 0.000 2.110 323 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 323 E C 1.397 178.023 176.600 0.044 0.000 0.988 323 E CA 1.001 57.486 56.400 0.142 0.000 0.804 323 E CB -0.597 29.239 29.700 0.226 0.000 0.745 323 E HN 0.617 nan 8.360 nan 0.000 0.458 327 T N 2.238 116.961 114.554 0.283 0.000 2.821 327 T HA 0.141 4.491 4.350 -0.000 0.000 0.267 327 T C 2.700 177.501 174.700 0.168 0.000 1.046 327 T CA 2.134 64.352 62.100 0.197 0.000 1.139 327 T CB -0.315 68.709 68.868 0.261 0.000 0.871 327 T HN 0.572 nan 8.240 nan 0.000 0.454 328 A N 0.973 124.066 122.820 0.455 0.000 1.892 328 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 328 A C 2.085 179.782 177.584 0.188 0.000 1.188 328 A CA 1.871 54.157 52.037 0.415 0.000 0.631 328 A CB -1.129 18.405 19.000 0.890 0.000 0.822 328 A HN 0.594 nan 8.150 nan 0.000 0.447 329 Y N 0.647 121.003 120.300 0.093 0.000 2.097 329 Y HA -0.124 4.426 4.550 -0.000 0.000 0.282 329 Y C 2.665 178.370 175.900 -0.325 0.000 1.152 329 Y CA 1.470 59.328 58.100 -0.403 0.000 1.136 329 Y CB -0.748 37.533 38.460 -0.299 0.000 0.975 329 Y HN 0.305 nan 8.280 nan 0.000 0.498 330 A N 0.419 123.046 122.820 -0.320 0.000 1.908 330 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 330 A C 2.380 179.641 177.584 -0.539 0.000 1.181 330 A CA 1.932 53.686 52.037 -0.471 0.000 0.627 330 A CB -1.221 17.584 19.000 -0.324 0.000 0.818 330 A HN 0.584 nan 8.150 nan 0.000 0.445 331 L N -2.153 118.727 121.223 -0.572 0.000 2.046 331 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 331 L C 2.590 179.065 176.870 -0.659 0.000 1.077 331 L CA 1.815 56.167 54.840 -0.813 0.000 0.747 331 L CB -0.590 40.538 42.059 -1.551 0.000 0.896 331 L HN 0.628 nan 8.230 nan 0.000 0.432 332 Y N 0.748 120.693 120.300 -0.591 0.000 2.165 332 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 332 Y C 2.546 178.215 175.900 -0.385 0.000 1.155 332 Y CA 2.172 60.096 58.100 -0.293 0.000 1.164 332 Y CB -0.580 37.745 38.460 -0.225 0.000 0.978 332 Y HN 0.061 nan 8.280 nan 0.000 0.513 333 T N 0.857 115.025 114.554 -0.643 0.000 2.881 333 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 333 T C 1.719 176.126 174.700 -0.489 0.000 1.068 333 T CA 1.674 63.387 62.100 -0.645 0.000 1.131 333 T CB -0.251 68.185 68.868 -0.720 0.000 0.871 333 T HN 0.348 nan 8.240 nan 0.000 0.479 334 L N 0.567 121.514 121.223 -0.461 0.000 2.556 334 L HA 0.145 4.485 4.340 -0.000 0.000 0.226 334 L C 2.504 179.192 176.870 -0.303 0.000 1.089 334 L CA 0.837 55.452 54.840 -0.376 0.000 0.864 334 L CB 0.018 41.809 42.059 -0.447 0.000 1.067 334 L HN 0.349 nan 8.230 nan 0.000 0.477 335 T N -6.352 108.023 114.554 -0.298 0.000 2.955 335 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 335 T C 0.873 175.467 174.700 -0.176 0.000 1.002 335 T CA 0.494 62.494 62.100 -0.167 0.000 0.970 335 T CB 0.367 69.222 68.868 -0.022 0.000 1.091 335 T HN 0.130 nan 8.240 nan 0.000 0.495 336 D N 1.240 121.424 120.400 -0.360 0.000 3.077 336 D HA -0.179 4.461 4.640 -0.000 0.000 0.217 336 D C -0.534 175.694 176.300 -0.121 0.000 1.162 336 D CA 1.120 54.843 54.000 -0.462 0.000 0.943 336 D CB -1.498 39.126 40.800 -0.292 0.000 1.122 336 D HN 0.641 nan 8.370 nan 0.000 0.413 337 D N -0.972 119.457 120.400 0.048 0.000 2.317 337 D HA 0.313 4.953 4.640 -0.000 0.000 0.252 337 D C 1.017 177.442 176.300 0.207 0.000 1.174 337 D CA 0.249 54.313 54.000 0.107 0.000 0.866 337 D CB 1.095 41.930 40.800 0.058 0.000 1.127 337 D HN 0.037 nan 8.370 nan 0.000 0.467 338 S N 2.958 118.731 115.700 0.122 0.000 2.402 338 S HA -0.306 4.164 4.470 -0.000 0.000 0.233 338 S C 1.819 176.407 174.600 -0.019 0.000 1.030 338 S CA 1.666 59.919 58.200 0.090 0.000 1.003 338 S CB -0.332 62.871 63.200 0.005 0.000 0.813 338 S HN 0.801 nan 8.310 nan 0.000 0.477 339 Q N 0.266 119.986 119.800 -0.132 0.000 2.112 339 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 339 Q C 1.613 177.581 176.000 -0.053 0.000 0.987 339 Q CA 1.898 57.583 55.803 -0.196 0.000 0.858 339 Q CB -0.880 27.701 28.738 -0.261 0.000 0.905 339 Q HN 0.659 nan 8.270 nan 0.000 0.420 340 Y N 1.228 121.617 120.300 0.148 0.000 2.224 340 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 340 Y C 2.480 178.519 175.900 0.231 0.000 1.146 340 Y CA 1.367 59.573 58.100 0.176 0.000 1.182 340 Y CB -0.029 38.475 38.460 0.072 0.000 0.983 340 Y HN 0.343 nan 8.280 nan 0.000 0.524 341 E N 0.683 121.037 120.200 0.258 0.000 2.107 341 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 341 E C 1.736 178.186 176.600 -0.250 0.000 0.982 341 E CA 1.054 57.401 56.400 -0.089 0.000 0.809 341 E CB 0.010 29.493 29.700 -0.362 0.000 0.756 341 E HN 0.513 nan 8.360 nan 0.000 0.459 342 E N -0.302 119.738 120.200 -0.265 0.000 2.077 342 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 342 E C 1.667 177.937 176.600 -0.549 0.000 0.989 342 E CA 1.327 57.456 56.400 -0.452 0.000 0.800 342 E CB -0.188 29.211 29.700 -0.503 0.000 0.746 342 E HN 0.446 nan 8.360 nan 0.000 0.452 343 W N 0.015 121.032 121.300 -0.472 0.000 2.381 343 W HA -0.194 4.466 4.660 -0.000 0.000 0.301 343 W C 2.270 178.226 176.519 -0.938 0.000 1.205 343 W CA 0.962 57.714 57.345 -0.987 0.000 1.285 343 W CB -0.551 28.266 29.460 -1.071 0.000 1.133 343 W HN 0.164 nan 8.180 nan 0.000 0.521 344 Y N 1.581 121.776 120.300 -0.176 0.000 2.081 344 Y HA -0.387 4.163 4.550 -0.000 0.000 0.280 344 Y C 2.354 178.274 175.900 0.033 0.000 1.163 344 Y CA 2.517 60.704 58.100 0.145 0.000 1.135 344 Y CB -0.765 37.812 38.460 0.194 0.000 0.970 344 Y HN 0.051 nan 8.280 nan 0.000 0.498 345 Q N 0.110 119.756 119.800 -0.257 0.000 2.084 345 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 345 Q C 2.342 178.160 176.000 -0.305 0.000 0.978 345 Q CA 1.852 57.301 55.803 -0.590 0.000 0.844 345 Q CB -0.306 27.752 28.738 -1.133 0.000 0.898 345 Q HN 0.467 nan 8.270 nan 0.000 0.426 346 K N 0.188 120.373 120.400 -0.359 0.000 2.063 346 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 346 K C 1.678 178.303 176.600 0.041 0.000 1.048 346 K CA 1.399 57.537 56.287 -0.249 0.000 0.928 346 K CB -0.016 32.178 32.500 -0.511 0.000 0.713 346 K HN 0.266 nan 8.250 nan 0.000 0.442 347 W N -0.207 121.101 121.300 0.014 0.000 2.402 347 W HA -0.098 4.562 4.660 -0.000 0.000 0.286 347 W C 1.775 178.350 176.519 0.093 0.000 1.221 347 W CA 0.111 57.485 57.345 0.048 0.000 1.257 347 W CB -1.197 28.256 29.460 -0.013 0.000 1.120 347 W HN 0.259 nan 8.180 nan 0.000 0.551 348 W N 1.005 122.442 121.300 0.227 0.000 2.381 348 W HA -0.185 4.475 4.660 -0.000 0.000 0.301 348 W C 2.052 178.661 176.519 0.151 0.000 1.205 348 W CA 1.145 58.590 57.345 0.167 0.000 1.285 348 W CB -0.311 29.214 29.460 0.108 0.000 1.133 348 W HN -0.273 nan 8.180 nan 0.000 0.521 349 D N -1.111 119.521 120.400 0.387 0.000 2.144 349 D HA -0.258 4.382 4.640 -0.000 0.000 0.199 349 D C 1.567 178.020 176.300 0.255 0.000 0.984 349 D CA 1.426 55.575 54.000 0.249 0.000 0.834 349 D CB -0.855 40.042 40.800 0.162 0.000 0.955 349 D HN 0.267 nan 8.370 nan 0.000 0.465 350 Y N 0.867 121.319 120.300 0.253 0.000 2.200 350 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 350 Y C 2.328 178.379 175.900 0.252 0.000 1.137 350 Y CA 1.285 59.577 58.100 0.320 0.000 1.163 350 Y CB -0.303 38.457 38.460 0.499 0.000 0.988 350 Y HN -0.027 nan 8.280 nan 0.000 0.518 351 C N 0.433 119.969 119.300 0.393 0.000 2.432 351 C HA -0.195 4.265 4.460 -0.000 0.000 0.277 351 C C 2.713 177.606 174.990 -0.161 0.000 1.249 351 C CA 1.378 60.468 59.018 0.119 0.000 1.725 351 C CB -1.401 26.379 27.740 0.068 0.000 2.028 351 C HN 0.752 nan 8.230 nan 0.000 0.477 352 I N 0.606 121.152 120.570 -0.039 0.000 2.493 352 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 352 I C 2.516 178.533 176.117 -0.165 0.000 1.160 352 I CA 1.386 62.619 61.300 -0.113 0.000 1.445 352 I CB -0.400 37.617 38.000 0.029 0.000 1.086 352 I HN 0.350 nan 8.210 nan 0.000 0.433 353 K N -0.030 120.231 120.400 -0.233 0.000 2.062 353 K HA -0.162 4.157 4.320 -0.000 0.000 0.205 353 K C 1.462 177.704 176.600 -0.596 0.000 1.051 353 K CA 1.748 57.754 56.287 -0.469 0.000 0.941 353 K CB -0.032 32.054 32.500 -0.690 0.000 0.719 353 K HN 0.397 nan 8.250 nan 0.000 0.440 354 Y N -0.415 119.716 120.300 -0.282 0.000 2.589 354 Y HA 0.242 4.791 4.550 -0.000 0.000 0.271 354 Y C 0.881 176.742 175.900 -0.065 0.000 1.107 354 Y CA -0.725 57.231 58.100 -0.239 0.000 1.273 354 Y CB 0.499 38.688 38.460 -0.451 0.000 1.266 354 Y HN -0.152 nan 8.280 nan 0.000 0.504 358 Y N 1.012 121.237 120.300 -0.126 0.000 2.439 358 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 358 Y C 2.135 178.007 175.900 -0.047 0.000 1.130 358 Y CA 0.697 58.754 58.100 -0.070 0.000 1.254 358 Y CB 0.414 38.852 38.460 -0.037 0.000 1.000 358 Y HN 0.360 nan 8.280 nan 0.000 0.554 359 E N 0.619 120.880 120.200 0.101 0.000 2.072 359 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 359 E C 1.202 177.827 176.600 0.040 0.000 0.982 359 E CA 1.421 57.868 56.400 0.077 0.000 0.803 359 E CB -0.048 29.710 29.700 0.096 0.000 0.755 359 E HN 0.313 nan 8.360 nan 0.000 0.453 360 N N -0.574 118.099 118.700 -0.046 0.000 2.184 360 N HA 0.221 4.960 4.740 -0.000 0.000 0.206 360 N C -0.184 175.335 175.510 0.016 0.000 1.151 360 N CA 0.749 53.783 53.050 -0.027 0.000 0.878 360 N CB 1.513 39.940 38.487 -0.100 0.000 1.014 360 N HN 0.186 nan 8.380 nan 0.000 0.512 361 G N 0.914 109.679 108.800 -0.058 0.000 2.650 361 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 361 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 361 G C -0.109 174.505 174.900 -0.478 0.000 1.205 361 G CA -0.201 44.872 45.100 -0.045 0.000 0.781 361 G HN 0.298 nan 8.290 nan 0.000 0.648 362 S N -1.054 114.330 115.700 -0.527 0.000 3.236 362 S HA -0.165 4.305 4.470 -0.000 0.000 0.629 362 S C 0.284 174.808 174.600 -0.126 0.000 2.873 362 S CA 2.156 60.038 58.200 -0.530 0.000 3.603 362 S CB -0.953 61.402 63.200 -1.408 0.000 0.287 362 S HN 2.007 nan 8.310 nan 0.000 1.458 363 W N -0.098 120.915 121.300 -0.478 0.000 2.799 363 W HA 0.671 5.331 4.660 -0.000 0.000 0.349 363 W C -0.428 175.940 176.519 -0.252 0.000 1.100 363 W CA -1.158 55.999 57.345 -0.313 0.000 1.174 363 W CB -0.106 29.285 29.460 -0.116 0.000 1.427 363 W HN 0.679 nan 8.180 nan 0.000 0.547 364 W N 1.265 122.669 121.300 0.174 0.000 2.150 364 W HA 0.151 4.811 4.660 -0.000 0.000 0.341 364 W C 1.714 178.323 176.519 0.149 0.000 1.276 364 W CA -0.055 57.362 57.345 0.121 0.000 1.238 364 W CB 0.474 29.986 29.460 0.087 0.000 1.128 364 W HN 0.310 nan 8.180 nan 0.000 0.581 365 Q N 0.708 120.753 119.800 0.408 0.000 2.250 365 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 365 Q C -0.218 175.907 176.000 0.208 0.000 0.941 365 Q CA 1.311 57.277 55.803 0.271 0.000 0.872 365 Q CB 0.375 29.258 28.738 0.242 0.000 0.965 365 Q HN 0.551 nan 8.270 nan 0.000 0.480 366 E N -1.055 119.257 120.200 0.186 0.000 2.392 366 E HA 0.535 4.885 4.350 -0.000 0.000 0.279 366 E C -1.615 175.001 176.600 0.028 0.000 0.964 366 E CA -0.547 55.901 56.400 0.081 0.000 0.777 366 E CB 1.092 30.814 29.700 0.037 0.000 1.249 366 E HN 0.169 nan 8.360 nan 0.000 0.449 367 L N 1.248 122.464 121.223 -0.012 0.000 2.341 367 L HA 0.519 4.859 4.340 -0.000 0.000 0.254 367 L C -0.303 176.518 176.870 -0.082 0.000 1.040 367 L CA -1.233 53.565 54.840 -0.070 0.000 0.837 367 L CB 1.670 43.689 42.059 -0.067 0.000 1.425 367 L HN 0.531 nan 8.230 nan 0.000 0.414 368 D N 0.119 120.454 120.400 -0.108 0.000 2.380 368 D HA 0.144 4.784 4.640 -0.000 0.000 0.254 368 D C 0.697 176.933 176.300 -0.107 0.000 1.288 368 D CA 0.094 54.035 54.000 -0.098 0.000 1.008 368 D CB 0.918 41.657 40.800 -0.102 0.000 1.099 368 D HN 0.655 nan 8.370 nan 0.000 0.537 369 A N 0.032 122.793 122.820 -0.098 0.000 2.167 369 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 369 A C 1.043 178.545 177.584 -0.136 0.000 1.151 369 A CA 0.909 52.880 52.037 -0.109 0.000 0.735 369 A CB -0.000 18.947 19.000 -0.088 0.000 0.802 369 A HN 0.341 nan 8.150 nan 0.000 0.467 370 D N 0.073 120.391 120.400 -0.136 0.000 2.340 370 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 370 D C -0.250 175.909 176.300 -0.236 0.000 1.081 370 D CA -0.019 53.890 54.000 -0.152 0.000 0.842 370 D CB -0.026 40.710 40.800 -0.106 0.000 0.934 370 D HN 0.316 nan 8.370 nan 0.000 0.511 371 N N 1.223 119.758 118.700 -0.274 0.000 2.776 371 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 371 N C -0.542 174.785 175.510 -0.303 0.000 1.111 371 N CA 0.792 53.585 53.050 -0.429 0.000 0.711 371 N CB -0.690 37.164 38.487 -1.056 0.000 1.065 371 N HN 0.266 nan 8.380 nan 0.000 0.556 372 K N 0.389 120.676 120.400 -0.188 0.000 2.156 372 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 372 K C 0.544 177.018 176.600 -0.210 0.000 0.950 372 K CA -0.718 55.477 56.287 -0.154 0.000 0.849 372 K CB 1.885 34.314 32.500 -0.117 0.000 1.100 372 K HN -0.128 nan 8.250 nan 0.000 0.434 373 V N 2.222 121.941 119.914 -0.324 0.000 2.811 373 V HA 0.190 4.310 4.120 -0.000 0.000 0.302 373 V C 1.044 176.934 176.094 -0.340 0.000 1.063 373 V CA 0.128 62.124 62.300 -0.506 0.000 1.088 373 V CB 0.767 31.942 31.823 -1.079 0.000 0.982 373 V HN 1.089 nan 8.190 nan 0.000 0.485 374 T N 0.072 114.466 114.554 -0.267 0.000 2.589 374 T HA 0.421 4.771 4.350 -0.000 0.000 0.261 374 T C 0.008 174.659 174.700 -0.082 0.000 0.936 374 T CA 0.130 62.142 62.100 -0.148 0.000 1.202 374 T CB 1.438 70.249 68.868 -0.094 0.000 1.576 374 T HN 0.709 nan 8.240 nan 0.000 0.464 381 K N 1.637 122.191 120.400 0.257 0.000 3.271 381 K HA 0.115 4.435 4.320 -0.000 0.000 0.192 381 K C 1.214 177.877 176.600 0.105 0.000 1.108 381 K CA -0.504 55.891 56.287 0.179 0.000 0.902 381 K CB 1.106 33.725 32.500 0.197 0.000 0.889 381 K HN 0.429 nan 8.250 nan 0.000 0.520 382 Q N 0.029 119.732 119.800 -0.162 0.000 2.541 382 Q HA -0.023 4.317 4.340 -0.000 0.000 0.215 382 Q C -0.220 175.613 176.000 -0.277 0.000 0.977 382 Q CA 0.763 56.295 55.803 -0.453 0.000 0.934 382 Q CB -0.158 27.742 28.738 -1.398 0.000 0.988 382 Q HN 0.291 nan 8.270 nan 0.000 0.521 383 D N -0.630 119.721 120.400 -0.081 0.000 2.601 383 D HA 0.420 5.060 4.640 -0.000 0.000 0.230 383 D C 0.163 176.462 176.300 -0.002 0.000 1.106 383 D CA -0.702 53.289 54.000 -0.015 0.000 0.873 383 D CB 1.212 42.089 40.800 0.127 0.000 1.515 383 D HN 0.035 nan 8.370 nan 0.000 0.468 384 I N 0.717 121.276 120.570 -0.019 0.000 4.827 384 I HA 0.126 4.296 4.170 -0.000 0.000 0.362 384 I C 0.831 176.870 176.117 -0.130 0.000 1.237 384 I CA -0.175 61.064 61.300 -0.102 0.000 1.366 384 I CB -1.502 36.457 38.000 -0.068 0.000 1.742 384 I HN 0.603 nan 8.210 nan 0.000 0.588 385 Y N 3.424 123.608 120.300 -0.193 0.000 2.114 385 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 385 Y C 2.684 178.363 175.900 -0.368 0.000 1.165 385 Y CA 2.502 60.459 58.100 -0.238 0.000 1.148 385 Y CB -0.814 37.477 38.460 -0.283 0.000 0.972 385 Y HN 0.216 nan 8.280 nan 0.000 0.504 386 H N 0.526 119.114 119.070 -0.803 0.000 2.352 386 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 386 H C 2.391 177.333 175.328 -0.645 0.000 1.097 386 H CA 2.028 57.554 56.048 -0.870 0.000 1.311 386 H CB -0.433 29.168 29.762 -0.268 0.000 1.377 386 H HN 0.429 nan 8.280 nan 0.000 0.504 387 L N 0.643 121.643 121.223 -0.372 0.000 2.129 387 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 387 L C 2.530 179.254 176.870 -0.244 0.000 1.087 387 L CA 0.652 55.262 54.840 -0.383 0.000 0.757 387 L CB -0.422 41.334 42.059 -0.504 0.000 0.896 387 L HN 0.222 nan 8.230 nan 0.000 0.434 388 L N -1.249 119.802 121.223 -0.288 0.000 2.265 388 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 388 L C 2.243 179.145 176.870 0.054 0.000 1.117 388 L CA 1.129 55.897 54.840 -0.120 0.000 0.782 388 L CB -0.866 41.147 42.059 -0.077 0.000 0.914 388 L HN 0.427 nan 8.230 nan 0.000 0.441 389 H N -0.888 118.168 119.070 -0.024 0.000 2.495 389 H HA -0.108 4.448 4.556 -0.000 0.000 0.287 389 H C 2.210 177.632 175.328 0.157 0.000 1.033 389 H CA 1.110 57.196 56.048 0.063 0.000 1.307 389 H CB 0.190 29.973 29.762 0.035 0.000 1.401 389 H HN 0.602 nan 8.280 nan 0.000 0.555 390 C N -1.423 118.039 119.300 0.270 0.000 3.230 390 C HA 0.340 4.800 4.460 -0.000 0.000 0.300 390 C C 1.853 177.180 174.990 0.561 0.000 1.292 390 C CA -0.600 58.657 59.018 0.399 0.000 1.707 390 C CB -0.570 27.297 27.740 0.212 0.000 2.181 390 C HN 0.368 nan 8.230 nan 0.000 0.655 391 L N 0.714 122.150 121.223 0.356 0.000 2.388 391 L HA 0.189 4.529 4.340 -0.000 0.000 0.209 391 L C 2.434 179.405 176.870 0.168 0.000 1.061 391 L CA 0.711 55.736 54.840 0.307 0.000 0.834 391 L CB -0.008 42.134 42.059 0.139 0.000 1.029 391 L HN 0.187 nan 8.230 nan 0.000 0.473 392 V N -0.796 119.192 119.914 0.122 0.000 2.908 392 V HA 0.012 4.132 4.120 -0.000 0.000 0.240 392 V C 2.145 178.288 176.094 0.081 0.000 1.117 392 V CA 0.424 62.778 62.300 0.089 0.000 1.133 392 V CB 0.439 32.312 31.823 0.083 0.000 0.857 392 V HN 0.192 nan 8.190 nan 0.000 0.478 393 I N 1.047 121.687 120.570 0.117 0.000 2.248 393 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 393 I C -0.604 175.375 176.117 -0.230 0.000 1.107 393 I CA 1.735 63.085 61.300 0.082 0.000 1.373 393 I CB -1.094 37.028 38.000 0.203 0.000 1.055 393 I HN 0.362 nan 8.210 nan 0.000 0.418 394 P HA -0.054 nan 4.420 nan 0.000 0.242 394 P C 0.870 177.855 177.300 -0.526 0.000 1.197 394 P CA 1.038 63.507 63.100 -1.052 0.000 0.765 394 P CB -0.002 31.587 31.700 -0.185 0.000 0.936 395 R N -1.599 118.802 120.500 -0.164 0.000 2.397 395 R HA 0.307 4.647 4.340 -0.000 0.000 0.241 395 R C 0.310 176.645 176.300 0.058 0.000 0.914 395 R CA 0.005 56.109 56.100 0.007 0.000 1.071 395 R CB 0.254 30.581 30.300 0.046 0.000 1.116 395 R HN 0.216 nan 8.270 nan 0.000 0.524 396 L N 1.017 122.278 121.223 0.063 0.000 2.309 396 L HA 0.561 4.901 4.340 -0.000 0.000 0.261 396 L C -2.298 174.711 176.870 0.232 0.000 1.021 396 L CA -2.515 52.407 54.840 0.137 0.000 0.823 396 L CB 2.046 44.179 42.059 0.123 0.000 1.366 396 L HN -0.179 nan 8.230 nan 0.000 0.423 397 P HA 0.192 nan 4.420 nan 0.000 0.276 397 P C 0.357 177.775 177.300 0.197 0.000 1.261 397 P CA -0.450 62.750 63.100 0.166 0.000 0.800 397 P CB 1.127 32.889 31.700 0.104 0.000 1.066 398 L N -0.774 120.542 121.223 0.155 0.000 2.478 398 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 398 L C 1.198 178.231 176.870 0.273 0.000 1.140 398 L CA 0.778 55.760 54.840 0.236 0.000 0.842 398 L CB -0.394 41.697 42.059 0.053 0.000 0.953 398 L HN 0.406 nan 8.230 nan 0.000 0.452 399 A N -0.068 122.845 122.820 0.156 0.000 2.455 399 A HA 0.682 5.002 4.320 -0.000 0.000 0.300 399 A C -2.447 175.195 177.584 0.097 0.000 1.040 399 A CA -1.096 51.019 52.037 0.130 0.000 0.697 399 A CB 1.043 20.107 19.000 0.106 0.000 1.265 399 A HN -0.185 nan 8.150 nan 0.000 0.407 400 P HA 0.359 nan 4.420 nan 0.000 0.286 400 P C 0.734 178.079 177.300 0.075 0.000 1.293 400 P CA 0.072 63.233 63.100 0.101 0.000 0.770 400 P CB 0.384 32.130 31.700 0.077 0.000 1.206 401 G N -0.697 108.126 108.800 0.038 0.000 2.712 401 G HA2 0.074 4.034 3.960 -0.000 0.000 0.258 401 G HA3 0.074 4.034 3.960 -0.000 0.000 0.258 401 G C 0.921 175.820 174.900 -0.000 0.000 1.241 401 G CA -0.346 44.725 45.100 -0.048 0.000 0.923 401 G HN 0.557 nan 8.290 nan 0.000 0.548 402 L N 1.194 122.412 121.223 -0.007 0.000 1.957 402 L HA -0.228 4.112 4.340 -0.000 0.000 0.228 402 L C 3.016 179.929 176.870 0.072 0.000 1.086 402 L CA 3.422 58.308 54.840 0.076 0.000 0.796 402 L CB -1.132 41.024 42.059 0.162 0.000 0.900 402 L HN 0.626 nan 8.230 nan 0.000 0.439 403 A N -0.547 122.322 122.820 0.080 0.000 1.883 403 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 403 A C 0.251 177.849 177.584 0.022 0.000 1.186 403 A CA 2.087 54.140 52.037 0.028 0.000 0.624 403 A CB -2.153 16.863 19.000 0.027 0.000 0.822 403 A HN 0.535 nan 8.150 nan 0.000 0.444 404 P HA -0.127 nan 4.420 nan 0.000 0.215 404 P C 1.815 179.128 177.300 0.022 0.000 1.157 404 P CA 2.025 65.130 63.100 0.009 0.000 0.868 404 P CB -0.150 31.550 31.700 -0.000 0.000 0.788 405 A N -0.697 122.146 122.820 0.038 0.000 1.940 405 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 405 A C 2.313 179.925 177.584 0.046 0.000 1.176 405 A CA 1.914 53.981 52.037 0.050 0.000 0.631 405 A CB -1.749 17.292 19.000 0.069 0.000 0.814 405 A HN 0.034 nan 8.150 nan 0.000 0.446 406 V N -0.302 119.637 119.914 0.043 0.000 2.307 406 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 406 V C 2.993 179.103 176.094 0.026 0.000 1.045 406 V CA 1.788 64.112 62.300 0.039 0.000 1.024 406 V CB -1.208 30.638 31.823 0.038 0.000 0.651 406 V HN 0.592 nan 8.190 nan 0.000 0.449 407 A N -0.124 122.707 122.820 0.017 0.000 2.070 407 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 407 A C 2.135 179.725 177.584 0.010 0.000 1.159 407 A CA 1.651 53.693 52.037 0.009 0.000 0.656 407 A CB -0.463 18.540 19.000 0.004 0.000 0.800 407 A HN 0.589 nan 8.150 nan 0.000 0.453 408 A N -1.791 121.039 122.820 0.018 0.000 2.275 408 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 408 A C 1.646 179.245 177.584 0.025 0.000 1.201 408 A CA 1.009 53.059 52.037 0.021 0.000 0.843 408 A CB -0.822 18.194 19.000 0.027 0.000 0.873 408 A HN 1.807 nan 8.150 nan 0.000 0.492 409 G N -0.659 108.157 108.800 0.026 0.000 2.147 409 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 409 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 409 G C 0.572 175.495 174.900 0.039 0.000 1.005 409 G CA 0.441 45.558 45.100 0.029 0.000 0.713 409 G HN 0.517 nan 8.290 nan 0.000 0.515 410 L N -0.721 120.530 121.223 0.046 0.000 2.591 410 L HA 0.311 4.651 4.340 -0.000 0.000 0.228 410 L C 1.480 178.388 176.870 0.064 0.000 1.133 410 L CA -0.487 54.386 54.840 0.056 0.000 0.880 410 L CB -0.082 42.015 42.059 0.063 0.000 1.033 410 L HN 0.263 nan 8.230 nan 0.000 0.450 411 L N 1.531 122.789 121.223 0.059 0.000 2.584 411 L HA -0.068 4.271 4.340 -0.000 0.000 0.272 411 L C 0.467 177.375 176.870 0.064 0.000 1.195 411 L CA 1.013 55.890 54.840 0.062 0.000 0.920 411 L CB -0.439 41.654 42.059 0.056 0.000 1.173 411 L HN 0.221 nan 8.230 nan 0.000 0.489 412 D N 2.354 122.799 120.400 0.075 0.000 3.076 412 D HA -0.318 4.322 4.640 -0.000 0.000 0.218 412 D C 1.450 177.800 176.300 0.084 0.000 1.156 412 D CA 1.296 55.345 54.000 0.083 0.000 0.921 412 D CB -1.261 39.581 40.800 0.069 0.000 1.113 412 D HN 0.682 nan 8.370 nan 0.000 0.418 413 I N 0.253 120.872 120.570 0.082 0.000 2.335 413 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 413 I C 1.367 177.534 176.117 0.084 0.000 1.129 413 I CA 1.364 62.709 61.300 0.075 0.000 1.402 413 I CB 0.103 38.144 38.000 0.069 0.000 1.069 413 I HN 0.020 nan 8.210 nan 0.000 0.424 414 N N 1.140 119.904 118.700 0.106 0.000 2.322 414 N HA 0.183 4.923 4.740 -0.000 0.000 0.194 414 N C 0.148 175.736 175.510 0.130 0.000 1.126 414 N CA 0.414 53.533 53.050 0.116 0.000 0.845 414 N CB 0.398 38.968 38.487 0.138 0.000 0.976 414 N HN 0.310 nan 8.380 nan 0.000 0.475 415 A N 0.000 122.894 122.820 0.123 0.000 2.254 415 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 415 A CA 0.000 52.113 52.037 0.127 0.000 0.836 415 A CB 0.000 19.079 19.000 0.132 0.000 0.831 415 A HN 0.000 nan 8.150 nan 0.000 0.486