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 2zbl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKWFNTLSHN RWLEQETDRI FNFGKNAVVP TGFGWLGNKG QIKEEMGTHL DATA SEQUENCE WITARMLHVY SVAASMGRPG AYDLVDHGIK AMNGALRDKK YGGWYACVND DATA SEQUENCE QGVVDASKQG YQHFFALLGA ASAVTTGHPE ARKLLDYTIE VIEKYFWSEE DATA SEQUENCE EQMCLESWDE AFSQTEDYRG GNANMHAVEA FLIVYDVTHD KKWLDRALRI DATA SEQUENCE ASVIIHDVAR NGDYRVNEHF DSQWNPIRDY NKDNPAHRFR AYGGTPGAWI DATA SEQUENCE EWGRLMLHLH AALEARFETP PAWLLEDAKG LFHATIRDAW APDGADGFVY DATA SEQUENCE SVDWDGKPIV RERVRWPIVE AMGTAYALYT LTDDSQYEEW YQKWWDYCIK DATA SEQUENCE YLMDYENGSW WQELDADNKV TTKVWDGKQD IYHLLHCLVI PRLPLAPGLA DATA SEQUENCE PAVAAGLLDI NAKXXXHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.214 0.000 1.302 2 K N 3.025 123.358 120.400 -0.111 0.000 2.253 2 K HA 0.307 4.644 4.320 0.028 0.000 0.277 2 K C -0.617 176.009 176.600 0.043 0.000 1.053 2 K CA -0.013 56.154 56.287 -0.200 0.000 0.892 2 K CB 1.070 33.248 32.500 -0.537 0.000 1.102 2 K HN 0.674 nan 8.250 nan 0.000 0.469 3 W N 1.416 122.488 121.300 -0.381 0.000 3.033 3 W HA 0.197 4.872 4.660 0.026 0.000 0.250 3 W C 0.260 176.671 176.519 -0.180 0.000 1.105 3 W CA -0.471 56.646 57.345 -0.379 0.000 1.655 3 W CB -0.588 28.455 29.460 -0.695 0.000 1.001 3 W HN 0.336 nan 8.180 nan 0.000 0.653 4 F N 2.774 122.737 119.950 0.021 0.000 2.629 4 F HA -0.028 4.514 4.527 0.025 0.000 0.377 4 F C 1.241 177.093 175.800 0.087 0.000 1.101 4 F CA 0.393 58.404 58.000 0.018 0.000 1.301 4 F CB -0.869 38.013 39.000 -0.197 0.000 1.062 4 F HN 0.171 nan 8.300 nan 0.000 0.583 5 N N -1.292 117.635 118.700 0.377 0.000 2.741 5 N HA -0.190 4.566 4.740 0.028 0.000 0.250 5 N C -0.548 175.089 175.510 0.211 0.000 1.115 5 N CA 0.757 53.966 53.050 0.264 0.000 0.724 5 N CB -1.258 37.383 38.487 0.257 0.000 1.090 5 N HN 0.717 nan 8.380 nan 0.000 0.558 6 T N -2.680 112.002 114.554 0.212 0.000 2.823 6 T HA 0.566 4.932 4.350 0.028 0.000 0.279 6 T C 1.102 175.897 174.700 0.159 0.000 0.998 6 T CA -1.015 61.194 62.100 0.182 0.000 0.994 6 T CB 1.869 70.826 68.868 0.148 0.000 0.960 6 T HN 0.101 nan 8.240 nan 0.000 0.448 7 L N 2.175 123.472 121.223 0.123 0.000 2.141 7 L HA -0.063 4.294 4.340 0.028 0.000 0.209 7 L C 3.031 179.938 176.870 0.062 0.000 1.094 7 L CA 1.355 56.246 54.840 0.086 0.000 0.763 7 L CB -0.542 41.558 42.059 0.068 0.000 0.908 7 L HN 0.933 nan 8.230 nan 0.000 0.437 8 S N -1.256 114.481 115.700 0.060 0.000 2.368 8 S HA -0.287 4.200 4.470 0.028 0.000 0.224 8 S C 1.949 176.552 174.600 0.005 0.000 1.029 8 S CA 1.358 59.572 58.200 0.022 0.000 0.988 8 S CB -0.620 62.582 63.200 0.002 0.000 0.838 8 S HN 0.514 nan 8.310 nan 0.000 0.462 9 H N 2.162 121.169 119.070 -0.105 0.000 2.357 9 H HA 0.128 4.699 4.556 0.026 0.000 0.301 9 H C 1.907 177.239 175.328 0.007 0.000 1.082 9 H CA 2.010 57.953 56.048 -0.175 0.000 1.342 9 H CB -0.781 28.863 29.762 -0.197 0.000 1.389 9 H HN 0.556 nan 8.280 nan 0.000 0.511 10 N N -0.205 118.481 118.700 -0.023 0.000 2.188 10 N HA -0.118 4.639 4.740 0.028 0.000 0.184 10 N C 1.879 177.352 175.510 -0.062 0.000 1.018 10 N CA 0.569 53.591 53.050 -0.047 0.000 0.858 10 N CB 0.035 38.553 38.487 0.052 0.000 0.989 10 N HN 0.337 nan 8.380 nan 0.000 0.426 11 R N 0.052 120.533 120.500 -0.031 0.000 2.081 11 R HA -0.166 4.191 4.340 0.028 0.000 0.235 11 R C 1.924 178.177 176.300 -0.078 0.000 1.131 11 R CA 1.377 57.453 56.100 -0.040 0.000 0.960 11 R CB -0.356 29.936 30.300 -0.014 0.000 0.856 11 R HN 0.407 nan 8.270 nan 0.000 0.436 12 W N 1.539 122.692 121.300 -0.246 0.000 2.335 12 W HA -0.195 4.480 4.660 0.024 0.000 0.311 12 W C 1.681 178.014 176.519 -0.310 0.000 1.213 12 W CA 1.458 58.627 57.345 -0.294 0.000 1.274 12 W CB -0.258 28.966 29.460 -0.393 0.000 1.148 12 W HN -0.013 nan 8.180 nan 0.000 0.498 13 L N 0.055 121.198 121.223 -0.134 0.000 2.017 13 L HA -0.243 4.113 4.340 0.028 0.000 0.208 13 L C 2.498 179.230 176.870 -0.230 0.000 1.073 13 L CA 2.041 56.785 54.840 -0.160 0.000 0.745 13 L CB -1.145 40.871 42.059 -0.071 0.000 0.894 13 L HN 0.077 nan 8.230 nan 0.000 0.432 14 E N 0.043 120.135 120.200 -0.180 0.000 2.085 14 E HA -0.276 4.090 4.350 0.028 0.000 0.194 14 E C 2.215 178.681 176.600 -0.224 0.000 0.994 14 E CA 1.372 57.678 56.400 -0.158 0.000 0.801 14 E CB 0.054 29.704 29.700 -0.084 0.000 0.743 14 E HN 0.506 nan 8.360 nan 0.000 0.453 15 Q N -0.097 119.528 119.800 -0.293 0.000 2.119 15 Q HA -0.208 4.149 4.340 0.028 0.000 0.201 15 Q C 2.060 177.836 176.000 -0.373 0.000 0.972 15 Q CA 1.500 57.120 55.803 -0.306 0.000 0.847 15 Q CB -0.044 28.494 28.738 -0.334 0.000 0.903 15 Q HN 0.164 nan 8.270 nan 0.000 0.433 16 E N 0.280 120.138 120.200 -0.570 0.000 2.106 16 E HA -0.129 4.237 4.350 0.028 0.000 0.192 16 E C 1.714 178.128 176.600 -0.311 0.000 0.984 16 E CA 1.709 57.825 56.400 -0.474 0.000 0.806 16 E CB -0.174 29.114 29.700 -0.688 0.000 0.750 16 E HN 0.222 nan 8.360 nan 0.000 0.458 17 T N 1.069 115.410 114.554 -0.355 0.000 2.720 17 T HA -0.152 4.215 4.350 0.028 0.000 0.268 17 T C 1.226 175.532 174.700 -0.656 0.000 1.037 17 T CA 1.450 63.226 62.100 -0.540 0.000 1.144 17 T CB -0.427 68.119 68.868 -0.537 0.000 0.864 17 T HN 0.210 nan 8.240 nan 0.000 0.444 18 D N 0.622 120.824 120.400 -0.329 0.000 2.117 18 D HA -0.063 4.593 4.640 0.028 0.000 0.197 18 D C 2.277 178.562 176.300 -0.024 0.000 0.987 18 D CA 0.821 54.774 54.000 -0.078 0.000 0.829 18 D CB -0.278 40.527 40.800 0.008 0.000 0.961 18 D HN 0.293 nan 8.370 nan 0.000 0.460 19 R N 0.263 120.717 120.500 -0.075 0.000 2.091 19 R HA -0.134 4.223 4.340 0.028 0.000 0.238 19 R C 2.135 178.448 176.300 0.023 0.000 1.136 19 R CA 0.871 56.968 56.100 -0.005 0.000 0.959 19 R CB -0.031 30.258 30.300 -0.018 0.000 0.856 19 R HN 0.108 nan 8.270 nan 0.000 0.437 20 I N 0.214 120.730 120.570 -0.091 0.000 2.202 20 I HA -0.229 3.957 4.170 0.028 0.000 0.242 20 I C 2.047 178.216 176.117 0.087 0.000 1.091 20 I CA 1.223 62.472 61.300 -0.085 0.000 1.368 20 I CB -1.286 36.553 38.000 -0.268 0.000 1.058 20 I HN 0.071 nan 8.210 nan 0.000 0.410 21 F N 1.864 121.830 119.950 0.027 0.000 2.120 21 F HA -0.223 4.320 4.527 0.026 0.000 0.300 21 F C 2.406 178.336 175.800 0.217 0.000 1.095 21 F CA 1.084 59.145 58.000 0.100 0.000 1.249 21 F CB -1.572 37.484 39.000 0.093 0.000 0.995 21 F HN 0.213 nan 8.300 nan 0.000 0.480 22 N N -0.311 118.594 118.700 0.342 0.000 2.166 22 N HA -0.214 4.543 4.740 0.028 0.000 0.186 22 N C 1.890 177.533 175.510 0.221 0.000 1.019 22 N CA 1.057 54.247 53.050 0.233 0.000 0.856 22 N CB -0.972 37.615 38.487 0.167 0.000 0.993 22 N HN 0.256 nan 8.380 nan 0.000 0.426 23 F N 1.270 121.280 119.950 0.100 0.000 2.134 23 F HA -0.028 4.516 4.527 0.027 0.000 0.299 23 F C 2.210 178.065 175.800 0.093 0.000 1.097 23 F CA 1.594 59.633 58.000 0.064 0.000 1.264 23 F CB -0.562 38.449 39.000 0.019 0.000 1.001 23 F HN 0.048 nan 8.300 nan 0.000 0.479 24 G N -0.290 108.680 108.800 0.284 0.000 2.534 24 G HA2 -0.199 3.778 3.960 0.028 0.000 0.217 24 G HA3 -0.199 3.778 3.960 0.028 0.000 0.217 24 G C 1.642 176.640 174.900 0.164 0.000 1.128 24 G CA 0.378 45.625 45.100 0.245 0.000 0.784 24 G HN 0.320 nan 8.290 nan 0.000 0.542 25 K N 0.676 121.138 120.400 0.103 0.000 2.209 25 K HA -0.046 4.290 4.320 0.028 0.000 0.204 25 K C 1.836 178.389 176.600 -0.077 0.000 1.048 25 K CA 0.780 57.038 56.287 -0.050 0.000 0.940 25 K CB -0.044 32.422 32.500 -0.056 0.000 0.729 25 K HN 0.195 nan 8.250 nan 0.000 0.451 26 N N 0.819 119.454 118.700 -0.109 0.000 2.520 26 N HA -0.099 4.657 4.740 0.028 0.000 0.185 26 N C 1.320 176.772 175.510 -0.097 0.000 1.068 26 N CA 0.779 53.743 53.050 -0.143 0.000 0.911 26 N CB 0.117 38.451 38.487 -0.255 0.000 0.961 26 N HN 0.181 nan 8.380 nan 0.000 0.446 27 A N 0.451 123.260 122.820 -0.019 0.000 2.178 27 A HA 0.104 4.440 4.320 0.028 0.000 0.211 27 A C 0.951 178.549 177.584 0.024 0.000 1.157 27 A CA -0.106 51.974 52.037 0.072 0.000 0.780 27 A CB 0.112 19.239 19.000 0.212 0.000 0.828 27 A HN 0.004 nan 8.150 nan 0.000 0.476 28 V N 1.781 121.616 119.914 -0.131 0.000 2.509 28 V HA 0.235 4.372 4.120 0.028 0.000 0.297 28 V C 0.351 176.267 176.094 -0.295 0.000 1.014 28 V CA 0.565 62.596 62.300 -0.448 0.000 1.127 28 V CB 0.152 31.635 31.823 -0.568 0.000 0.925 28 V HN 0.455 nan 8.190 nan 0.000 0.480 29 V N 3.536 123.301 119.914 -0.248 0.000 3.102 29 V HA 0.567 4.703 4.120 0.028 0.000 0.312 29 V C -2.164 173.928 176.094 -0.005 0.000 1.135 29 V CA -2.059 60.182 62.300 -0.098 0.000 1.022 29 V CB 1.722 33.526 31.823 -0.031 0.000 1.056 29 V HN 0.481 nan 8.190 nan 0.000 0.436 30 P HA -0.124 nan 4.420 nan 0.000 0.216 30 P C 1.316 178.624 177.300 0.014 0.000 1.150 30 P CA 2.483 65.610 63.100 0.045 0.000 0.843 30 P CB -0.020 31.684 31.700 0.008 0.000 0.787 31 T N -5.735 108.813 114.554 -0.010 0.000 3.122 31 T HA 0.540 4.906 4.350 0.028 0.000 0.250 31 T C 0.923 175.581 174.700 -0.070 0.000 1.067 31 T CA 0.304 62.383 62.100 -0.035 0.000 0.966 31 T CB 0.120 68.993 68.868 0.007 0.000 1.002 31 T HN 0.258 nan 8.240 nan 0.000 0.542 32 G N 1.031 109.771 108.800 -0.100 0.000 2.272 32 G HA2 0.278 4.254 3.960 0.028 0.000 0.068 32 G HA3 0.278 4.254 3.960 0.028 0.000 0.068 32 G C -1.709 173.038 174.900 -0.257 0.000 1.073 32 G CA -0.963 44.047 45.100 -0.149 0.000 1.154 32 G HN 0.262 nan 8.290 nan 0.000 0.429 33 F N 2.052 122.043 119.950 0.069 0.000 2.493 33 F HA 0.664 5.208 4.527 0.028 0.000 0.329 33 F C 1.016 176.831 175.800 0.025 0.000 1.126 33 F CA 0.121 58.143 58.000 0.036 0.000 0.937 33 F CB 2.180 41.178 39.000 -0.004 0.000 1.146 33 F HN 0.704 nan 8.300 nan 0.000 0.442 34 G N 1.128 110.034 108.800 0.177 0.000 2.535 34 G HA2 0.080 4.057 3.960 0.028 0.000 0.282 34 G HA3 0.080 4.057 3.960 0.028 0.000 0.282 34 G C -1.663 173.362 174.900 0.208 0.000 1.350 34 G CA -0.398 44.814 45.100 0.186 0.000 1.039 34 G HN 0.672 nan 8.290 nan 0.000 0.509 35 W N 1.175 122.500 121.300 0.040 0.000 2.278 35 W HA 0.533 5.210 4.660 0.029 0.000 0.317 35 W C -0.960 175.584 176.519 0.041 0.000 1.030 35 W CA -0.986 56.371 57.345 0.021 0.000 1.334 35 W CB 0.352 29.843 29.460 0.052 0.000 1.215 35 W HN 0.183 nan 8.180 nan 0.000 0.405 36 L N 6.028 127.364 121.223 0.187 0.000 2.371 36 L HA 0.430 4.786 4.340 0.028 0.000 0.272 36 L C 1.240 178.305 176.870 0.326 0.000 1.124 36 L CA -0.188 54.761 54.840 0.182 0.000 0.816 36 L CB 0.455 42.532 42.059 0.029 0.000 1.129 36 L HN 0.441 nan 8.230 nan 0.000 0.448 37 G N 0.802 109.775 108.800 0.289 0.000 2.532 37 G HA2 0.083 4.059 3.960 0.028 0.000 0.291 37 G HA3 0.083 4.059 3.960 0.028 0.000 0.291 37 G C 0.593 175.684 174.900 0.318 0.000 1.349 37 G CA -0.500 44.788 45.100 0.313 0.000 1.038 37 G HN 0.645 nan 8.290 nan 0.000 0.518 38 N N -0.321 118.555 118.700 0.292 0.000 2.364 38 N HA -0.064 4.693 4.740 0.028 0.000 0.183 38 N C 1.525 177.167 175.510 0.219 0.000 1.022 38 N CA 0.749 53.965 53.050 0.276 0.000 0.883 38 N CB 0.172 38.880 38.487 0.368 0.000 0.965 38 N HN 0.303 nan 8.380 nan 0.000 0.438 39 K N -0.759 119.771 120.400 0.216 0.000 2.373 39 K HA 0.278 4.615 4.320 0.028 0.000 0.202 39 K C 0.809 177.510 176.600 0.167 0.000 1.025 39 K CA 0.144 56.537 56.287 0.176 0.000 1.115 39 K CB 0.502 33.079 32.500 0.129 0.000 0.858 39 K HN 0.147 nan 8.250 nan 0.000 0.525 40 G N 2.698 111.605 108.800 0.178 0.000 2.136 40 G HA2 -0.257 3.720 3.960 0.028 0.000 0.242 40 G HA3 -0.257 3.720 3.960 0.028 0.000 0.242 40 G C 0.052 174.842 174.900 -0.183 0.000 0.989 40 G CA 0.331 45.298 45.100 -0.223 0.000 0.682 40 G HN 0.404 nan 8.290 nan 0.000 0.522 41 Q N 0.684 120.473 119.800 -0.019 0.000 2.259 41 Q HA 0.570 4.926 4.340 0.028 0.000 0.246 41 Q C 0.349 176.368 176.000 0.032 0.000 0.920 41 Q CA -0.770 55.034 55.803 0.001 0.000 0.895 41 Q CB 1.257 30.020 28.738 0.042 0.000 1.220 41 Q HN 0.464 nan 8.270 nan 0.000 0.439 42 I N 2.219 122.805 120.570 0.025 0.000 2.598 42 I HA -0.020 4.167 4.170 0.028 0.000 0.284 42 I C 0.472 176.644 176.117 0.092 0.000 1.140 42 I CA 0.240 61.582 61.300 0.070 0.000 1.420 42 I CB 0.323 38.349 38.000 0.044 0.000 1.387 42 I HN 0.370 nan 8.210 nan 0.000 0.553 43 K N 7.109 127.595 120.400 0.143 0.000 2.206 43 K HA 0.116 4.452 4.320 0.028 0.000 0.268 43 K C 0.646 177.282 176.600 0.059 0.000 1.111 43 K CA -0.357 55.982 56.287 0.087 0.000 0.955 43 K CB 0.655 33.192 32.500 0.061 0.000 1.406 43 K HN 0.460 nan 8.250 nan 0.000 0.427 44 E N 2.070 122.295 120.200 0.042 0.000 2.160 44 E HA -0.233 4.134 4.350 0.028 0.000 0.195 44 E C 1.636 178.246 176.600 0.017 0.000 0.991 44 E CA 1.155 57.575 56.400 0.035 0.000 0.810 44 E CB 0.233 29.945 29.700 0.021 0.000 0.742 44 E HN 0.628 nan 8.360 nan 0.000 0.466 45 E N 0.596 120.790 120.200 -0.010 0.000 2.265 45 E HA -0.173 4.194 4.350 0.028 0.000 0.196 45 E C 1.548 178.125 176.600 -0.039 0.000 0.996 45 E CA 0.808 57.190 56.400 -0.029 0.000 0.832 45 E CB -0.160 29.513 29.700 -0.044 0.000 0.756 45 E HN 0.195 nan 8.360 nan 0.000 0.491 46 M N 0.592 120.163 119.600 -0.048 0.000 2.506 46 M HA 0.178 4.675 4.480 0.028 0.000 0.260 46 M C 1.379 177.781 176.300 0.170 0.000 1.104 46 M CA 0.916 56.204 55.300 -0.019 0.000 1.112 46 M CB -0.885 31.549 32.600 -0.276 0.000 1.401 46 M HN 0.244 nan 8.290 nan 0.000 0.473 47 G N 0.851 109.720 108.800 0.115 0.000 2.575 47 G HA2 -0.239 3.737 3.960 0.028 0.000 0.267 47 G HA3 -0.239 3.737 3.960 0.028 0.000 0.267 47 G C -0.299 174.710 174.900 0.182 0.000 1.264 47 G CA 0.055 45.213 45.100 0.098 0.000 0.935 47 G HN 0.340 nan 8.290 nan 0.000 0.568 48 T N 1.144 115.758 114.554 0.100 0.000 2.821 48 T HA 0.578 4.945 4.350 0.028 0.000 0.307 48 T C -0.264 174.486 174.700 0.084 0.000 1.034 48 T CA -0.179 61.998 62.100 0.128 0.000 0.953 48 T CB 0.850 69.766 68.868 0.081 0.000 0.968 48 T HN 0.634 nan 8.240 nan 0.000 0.462 49 H N 1.821 120.944 119.070 0.089 0.000 2.525 49 H HA 0.295 4.868 4.556 0.028 0.000 0.339 49 H C 1.038 176.373 175.328 0.011 0.000 1.109 49 H CA -0.863 55.235 56.048 0.084 0.000 1.352 49 H CB 1.110 30.859 29.762 -0.023 0.000 1.461 49 H HN 0.351 nan 8.280 nan 0.000 0.533 50 L N 3.367 124.720 121.223 0.218 0.000 2.017 50 L HA -0.157 4.200 4.340 0.028 0.000 0.208 50 L C 1.961 178.875 176.870 0.073 0.000 1.073 50 L CA 1.499 56.410 54.840 0.119 0.000 0.745 50 L CB -0.576 41.562 42.059 0.132 0.000 0.894 50 L HN 0.816 nan 8.230 nan 0.000 0.432 51 W N -0.394 120.919 121.300 0.022 0.000 2.363 51 W HA -0.147 4.530 4.660 0.027 0.000 0.296 51 W C 2.079 178.447 176.519 -0.251 0.000 1.212 51 W CA 1.064 58.333 57.345 -0.126 0.000 1.260 51 W CB -1.395 28.021 29.460 -0.073 0.000 1.131 51 W HN 0.200 nan 8.180 nan 0.000 0.530 52 I N 1.449 121.579 120.570 -0.733 0.000 2.233 52 I HA -0.233 3.954 4.170 0.028 0.000 0.243 52 I C 2.602 178.514 176.117 -0.342 0.000 1.093 52 I CA 1.942 62.796 61.300 -0.743 0.000 1.380 52 I CB -0.863 36.642 38.000 -0.825 0.000 1.067 52 I HN -0.109 nan 8.210 nan 0.000 0.413 53 T N 0.954 115.426 114.554 -0.137 0.000 2.684 53 T HA -0.186 4.181 4.350 0.028 0.000 0.267 53 T C 2.045 176.703 174.700 -0.071 0.000 1.036 53 T CA 1.624 63.762 62.100 0.063 0.000 1.148 53 T CB -0.315 68.624 68.868 0.119 0.000 0.863 53 T HN 0.468 nan 8.240 nan 0.000 0.436 54 A N 1.545 124.283 122.820 -0.136 0.000 1.902 54 A HA -0.102 4.235 4.320 0.028 0.000 0.217 54 A C 2.373 179.868 177.584 -0.147 0.000 1.181 54 A CA 1.420 53.371 52.037 -0.144 0.000 0.623 54 A CB -0.489 18.430 19.000 -0.136 0.000 0.818 54 A HN 0.402 nan 8.150 nan 0.000 0.443 55 R N -1.271 119.069 120.500 -0.266 0.000 2.081 55 R HA -0.091 4.266 4.340 0.028 0.000 0.235 55 R C 2.165 178.339 176.300 -0.209 0.000 1.131 55 R CA 1.611 57.526 56.100 -0.309 0.000 0.960 55 R CB -0.321 29.640 30.300 -0.564 0.000 0.856 55 R HN 0.416 nan 8.270 nan 0.000 0.436 56 M N 0.244 119.615 119.600 -0.381 0.000 2.175 56 M HA -0.110 4.386 4.480 0.028 0.000 0.264 56 M C 2.243 178.315 176.300 -0.380 0.000 1.063 56 M CA 1.083 56.043 55.300 -0.568 0.000 1.119 56 M CB -0.847 30.895 32.600 -1.431 0.000 1.377 56 M HN 0.155 nan 8.290 nan 0.000 0.415 57 L N -0.018 121.056 121.223 -0.249 0.000 2.012 57 L HA -0.220 4.137 4.340 0.028 0.000 0.210 57 L C 2.530 179.378 176.870 -0.037 0.000 1.073 57 L CA 2.279 57.080 54.840 -0.064 0.000 0.748 57 L CB -1.127 40.912 42.059 -0.032 0.000 0.891 57 L HN 0.414 nan 8.230 nan 0.000 0.431 58 H N -1.278 117.726 119.070 -0.110 0.000 2.290 58 H HA -0.148 4.424 4.556 0.028 0.000 0.298 58 H C 2.032 177.304 175.328 -0.092 0.000 1.087 58 H CA 2.519 58.528 56.048 -0.065 0.000 1.291 58 H CB -0.480 29.276 29.762 -0.011 0.000 1.369 58 H HN 0.168 nan 8.280 nan 0.000 0.492 59 V N 0.117 119.854 119.914 -0.295 0.000 2.287 59 V HA -0.301 3.836 4.120 0.028 0.000 0.248 59 V C 1.958 177.680 176.094 -0.620 0.000 1.053 59 V CA 2.163 64.184 62.300 -0.466 0.000 1.027 59 V CB -0.786 30.754 31.823 -0.472 0.000 0.646 59 V HN 0.513 nan 8.190 nan 0.000 0.447 60 Y N 0.018 120.164 120.300 -0.257 0.000 2.561 60 Y HA -0.036 4.530 4.550 0.028 0.000 0.291 60 Y C 2.651 178.419 175.900 -0.220 0.000 1.141 60 Y CA 0.850 58.783 58.100 -0.279 0.000 1.303 60 Y CB -0.453 37.888 38.460 -0.199 0.000 1.015 60 Y HN 0.153 nan 8.280 nan 0.000 0.547 61 S N -0.551 115.079 115.700 -0.117 0.000 2.355 61 S HA -0.152 4.335 4.470 0.028 0.000 0.222 61 S C 2.253 176.782 174.600 -0.118 0.000 1.031 61 S CA 1.380 59.530 58.200 -0.083 0.000 0.993 61 S CB -0.595 62.559 63.200 -0.078 0.000 0.859 61 S HN 0.230 nan 8.310 nan 0.000 0.453 62 V N 2.149 121.934 119.914 -0.216 0.000 2.295 62 V HA -0.215 3.922 4.120 0.028 0.000 0.246 62 V C 2.664 178.669 176.094 -0.148 0.000 1.049 62 V CA 1.753 63.962 62.300 -0.151 0.000 1.024 62 V CB -1.235 30.495 31.823 -0.156 0.000 0.648 62 V HN 0.538 nan 8.190 nan 0.000 0.447 63 A N -0.052 122.526 122.820 -0.403 0.000 1.908 63 A HA -0.151 4.185 4.320 0.028 0.000 0.218 63 A C 2.430 179.869 177.584 -0.242 0.000 1.181 63 A CA 2.220 53.856 52.037 -0.667 0.000 0.627 63 A CB -0.801 17.367 19.000 -1.387 0.000 0.818 63 A HN 0.585 nan 8.150 nan 0.000 0.445 64 A N -0.592 122.159 122.820 -0.115 0.000 1.877 64 A HA -0.090 4.247 4.320 0.028 0.000 0.216 64 A C 2.433 180.024 177.584 0.013 0.000 1.186 64 A CA 2.092 54.137 52.037 0.014 0.000 0.620 64 A CB -0.974 18.103 19.000 0.129 0.000 0.822 64 A HN 0.456 nan 8.150 nan 0.000 0.443 65 S N -0.399 115.303 115.700 0.004 0.000 2.400 65 S HA -0.118 4.369 4.470 0.028 0.000 0.232 65 S C 1.755 176.364 174.600 0.016 0.000 1.025 65 S CA 1.632 59.840 58.200 0.013 0.000 0.993 65 S CB -0.385 62.822 63.200 0.012 0.000 0.808 65 S HN 0.573 nan 8.310 nan 0.000 0.478 66 M N 0.342 119.951 119.600 0.016 0.000 2.659 66 M HA 0.108 4.605 4.480 0.028 0.000 0.243 66 M C 1.363 177.685 176.300 0.036 0.000 1.111 66 M CA 0.537 55.864 55.300 0.046 0.000 1.070 66 M CB -0.082 32.583 32.600 0.108 0.000 1.525 66 M HN 0.457 nan 8.290 nan 0.000 0.517 67 G N 1.316 110.125 108.800 0.015 0.000 2.149 67 G HA2 -0.224 3.752 3.960 0.028 0.000 0.235 67 G HA3 -0.224 3.752 3.960 0.028 0.000 0.235 67 G C -0.368 174.541 174.900 0.015 0.000 1.018 67 G CA -0.344 44.763 45.100 0.011 0.000 0.728 67 G HN 0.320 nan 8.290 nan 0.000 0.508 68 R N 0.847 121.352 120.500 0.009 0.000 2.202 68 R HA 0.533 4.890 4.340 0.028 0.000 0.334 68 R C -2.146 174.160 176.300 0.010 0.000 1.036 68 R CA -1.954 54.154 56.100 0.015 0.000 0.878 68 R CB 0.450 30.748 30.300 -0.003 0.000 1.067 68 R HN 0.152 nan 8.270 nan 0.000 0.457 69 P HA 0.069 nan 4.420 nan 0.000 0.265 69 P C 0.686 177.994 177.300 0.013 0.000 1.187 69 P CA 0.834 63.942 63.100 0.015 0.000 0.766 69 P CB 0.812 32.518 31.700 0.010 0.000 0.820 70 G N 2.046 110.858 108.800 0.019 0.000 2.299 70 G HA2 -0.345 3.632 3.960 0.028 0.000 0.237 70 G HA3 -0.345 3.632 3.960 0.028 0.000 0.237 70 G C 1.266 176.155 174.900 -0.019 0.000 1.027 70 G CA 0.589 45.686 45.100 -0.006 0.000 0.619 70 G HN 0.688 nan 8.290 nan 0.000 0.513 71 A N -0.299 122.524 122.820 0.005 0.000 1.902 71 A HA 0.134 4.471 4.320 0.028 0.000 0.217 71 A C 1.996 179.626 177.584 0.077 0.000 1.181 71 A CA 2.294 54.346 52.037 0.023 0.000 0.623 71 A CB -0.578 18.428 19.000 0.010 0.000 0.818 71 A HN 1.259 nan 8.150 nan 0.000 0.443 72 Y N 0.762 121.063 120.300 0.002 0.000 2.293 72 Y HA -0.171 4.396 4.550 0.028 0.000 0.291 72 Y C 1.776 177.713 175.900 0.062 0.000 1.137 72 Y CA 1.738 59.863 58.100 0.042 0.000 1.202 72 Y CB -0.081 38.399 38.460 0.034 0.000 0.990 72 Y HN 0.332 nan 8.280 nan 0.000 0.537 73 D N -0.008 120.449 120.400 0.095 0.000 2.178 73 D HA -0.157 4.499 4.640 0.028 0.000 0.201 73 D C 2.144 178.428 176.300 -0.026 0.000 0.980 73 D CA 1.324 55.337 54.000 0.022 0.000 0.842 73 D CB -0.203 40.607 40.800 0.016 0.000 0.948 73 D HN 0.405 nan 8.370 nan 0.000 0.472 74 L N -0.111 121.080 121.223 -0.052 0.000 2.156 74 L HA -0.094 4.262 4.340 0.028 0.000 0.208 74 L C 2.459 179.402 176.870 0.121 0.000 1.095 74 L CA 0.360 55.207 54.840 0.011 0.000 0.770 74 L CB -0.341 41.573 42.059 -0.240 0.000 0.914 74 L HN -0.065 nan 8.230 nan 0.000 0.439 75 V N 0.337 120.246 119.914 -0.008 0.000 2.287 75 V HA -0.346 3.790 4.120 0.028 0.000 0.248 75 V C 2.219 178.193 176.094 -0.200 0.000 1.053 75 V CA 2.320 64.560 62.300 -0.100 0.000 1.027 75 V CB -0.522 31.180 31.823 -0.202 0.000 0.646 75 V HN 0.477 nan 8.190 nan 0.000 0.447 76 D N -0.989 119.269 120.400 -0.237 0.000 2.104 76 D HA -0.263 4.394 4.640 0.028 0.000 0.194 76 D C 2.185 178.447 176.300 -0.063 0.000 0.994 76 D CA 1.696 55.613 54.000 -0.138 0.000 0.830 76 D CB -0.248 40.553 40.800 0.002 0.000 0.959 76 D HN 0.589 nan 8.370 nan 0.000 0.452 77 H N -0.597 118.417 119.070 -0.094 0.000 2.319 77 H HA -0.111 4.461 4.556 0.027 0.000 0.299 77 H C 2.057 177.343 175.328 -0.069 0.000 1.092 77 H CA 1.862 57.846 56.048 -0.108 0.000 1.302 77 H CB -0.424 29.228 29.762 -0.183 0.000 1.373 77 H HN 0.308 nan 8.280 nan 0.000 0.497 78 G N 0.936 109.781 108.800 0.076 0.000 2.446 78 G HA2 -0.214 3.763 3.960 0.028 0.000 0.217 78 G HA3 -0.214 3.763 3.960 0.028 0.000 0.217 78 G C 1.972 176.830 174.900 -0.070 0.000 1.168 78 G CA 0.993 46.163 45.100 0.117 0.000 0.771 78 G HN 0.410 nan 8.290 nan 0.000 0.551 79 I N 0.258 120.737 120.570 -0.151 0.000 2.252 79 I HA -0.128 4.058 4.170 0.028 0.000 0.245 79 I C 2.809 178.855 176.117 -0.118 0.000 1.102 79 I CA 1.102 62.296 61.300 -0.178 0.000 1.385 79 I CB -0.159 37.618 38.000 -0.372 0.000 1.064 79 I HN 0.103 nan 8.210 nan 0.000 0.414 80 K N 0.887 121.203 120.400 -0.139 0.000 2.063 80 K HA -0.182 4.154 4.320 0.028 0.000 0.208 80 K C 2.246 178.772 176.600 -0.123 0.000 1.048 80 K CA 1.590 57.807 56.287 -0.116 0.000 0.928 80 K CB -0.269 32.154 32.500 -0.127 0.000 0.713 80 K HN 0.330 nan 8.250 nan 0.000 0.442 81 A N 1.063 123.762 122.820 -0.202 0.000 1.933 81 A HA -0.131 4.205 4.320 0.028 0.000 0.218 81 A C 2.012 179.597 177.584 0.001 0.000 1.175 81 A CA 1.277 53.222 52.037 -0.153 0.000 0.628 81 A CB -0.271 18.596 19.000 -0.221 0.000 0.814 81 A HN 0.139 nan 8.150 nan 0.000 0.444 82 M N -0.243 119.366 119.600 0.016 0.000 2.476 82 M HA -0.028 4.468 4.480 0.028 0.000 0.262 82 M C 0.833 177.340 176.300 0.345 0.000 1.079 82 M CA 0.988 56.382 55.300 0.157 0.000 1.104 82 M CB -1.516 31.093 32.600 0.014 0.000 1.409 82 M HN 0.522 nan 8.290 nan 0.000 0.467 83 N N -0.324 118.458 118.700 0.138 0.000 2.236 83 N HA 0.145 4.902 4.740 0.028 0.000 0.196 83 N C 1.209 176.742 175.510 0.038 0.000 1.114 83 N CA -0.034 53.059 53.050 0.072 0.000 0.859 83 N CB 0.598 39.092 38.487 0.012 0.000 0.982 83 N HN 0.298 nan 8.380 nan 0.000 0.493 84 G N 0.119 108.955 108.800 0.060 0.000 3.227 84 G HA2 0.438 4.415 3.960 0.028 0.000 0.171 84 G HA3 0.438 4.415 3.960 0.028 0.000 0.171 84 G C 1.044 175.998 174.900 0.090 0.000 1.463 84 G CA 0.244 45.369 45.100 0.041 0.000 1.016 84 G HN 0.126 nan 8.290 nan 0.000 0.594 85 A N -0.592 122.283 122.820 0.092 0.000 1.940 85 A HA 0.010 4.347 4.320 0.028 0.000 0.219 85 A C 2.446 180.192 177.584 0.270 0.000 1.176 85 A CA 1.450 53.572 52.037 0.142 0.000 0.631 85 A CB -0.617 18.436 19.000 0.088 0.000 0.814 85 A HN 0.383 nan 8.150 nan 0.000 0.446 86 L N -1.158 120.226 121.223 0.268 0.000 2.191 86 L HA -0.090 4.267 4.340 0.028 0.000 0.212 86 L C 1.544 178.647 176.870 0.389 0.000 1.103 86 L CA 0.584 55.660 54.840 0.394 0.000 0.769 86 L CB -0.248 42.019 42.059 0.346 0.000 0.908 86 L HN 0.316 nan 8.230 nan 0.000 0.438 87 R N 0.984 121.620 120.500 0.227 0.000 2.347 87 R HA -0.001 4.356 4.340 0.028 0.000 0.304 87 R C -0.253 175.883 176.300 -0.274 0.000 1.072 87 R CA -0.188 55.812 56.100 -0.165 0.000 0.980 87 R CB 0.301 30.513 30.300 -0.147 0.000 0.986 87 R HN -0.108 nan 8.270 nan 0.000 0.448 88 D N 3.777 123.823 120.400 -0.589 0.000 2.374 88 D HA 0.036 4.692 4.640 0.028 0.000 0.240 88 D C -0.172 176.006 176.300 -0.203 0.000 1.229 88 D CA 0.104 53.771 54.000 -0.555 0.000 0.895 88 D CB 0.885 41.294 40.800 -0.652 0.000 1.046 88 D HN 0.531 nan 8.370 nan 0.000 0.498 89 K N 2.689 123.037 120.400 -0.086 0.000 2.486 89 K HA -0.035 4.302 4.320 0.028 0.000 0.194 89 K C 1.620 178.164 176.600 -0.094 0.000 1.033 89 K CA 0.415 56.651 56.287 -0.084 0.000 1.004 89 K CB 0.658 33.127 32.500 -0.051 0.000 0.798 89 K HN 0.248 nan 8.250 nan 0.000 0.495 90 K N -0.315 120.015 120.400 -0.117 0.000 2.121 90 K HA 0.001 4.338 4.320 0.028 0.000 0.203 90 K C 0.878 177.260 176.600 -0.364 0.000 1.041 90 K CA 0.849 56.954 56.287 -0.304 0.000 0.969 90 K CB 0.223 32.430 32.500 -0.488 0.000 0.799 90 K HN 0.041 nan 8.250 nan 0.000 0.456 91 Y N -0.035 120.289 120.300 0.040 0.000 2.442 91 Y HA 0.323 4.889 4.550 0.027 0.000 0.250 91 Y C 0.712 176.700 175.900 0.147 0.000 1.113 91 Y CA 0.234 58.393 58.100 0.098 0.000 1.273 91 Y CB 1.189 39.713 38.460 0.107 0.000 1.138 91 Y HN 0.332 nan 8.280 nan 0.000 0.522 92 G N -0.267 108.640 108.800 0.178 0.000 2.712 92 G HA2 0.312 4.289 3.960 0.028 0.000 0.683 92 G HA3 0.312 4.289 3.960 0.028 0.000 0.683 92 G C 0.253 175.247 174.900 0.157 0.000 1.320 92 G CA -0.550 44.635 45.100 0.142 0.000 0.847 92 G HN 1.068 nan 8.290 nan 0.000 0.553 93 G N -0.971 107.808 108.800 -0.035 0.000 2.645 93 G HA2 0.037 4.013 3.960 0.028 0.000 0.246 93 G HA3 0.037 4.013 3.960 0.028 0.000 0.246 93 G C 0.126 174.790 174.900 -0.393 0.000 1.322 93 G CA 0.583 45.668 45.100 -0.025 0.000 0.898 93 G HN 1.781 nan 8.290 nan 0.000 0.573 94 W N -0.733 120.712 121.300 0.241 0.000 2.785 94 W HA 0.537 5.214 4.660 0.028 0.000 0.333 94 W C -0.507 176.022 176.519 0.017 0.000 1.062 94 W CA -1.071 56.250 57.345 -0.038 0.000 1.233 94 W CB 1.304 30.695 29.460 -0.115 0.000 1.413 94 W HN 0.510 nan 8.180 nan 0.000 0.489 95 Y N 0.971 121.457 120.300 0.311 0.000 2.550 95 Y HA 0.102 4.668 4.550 0.028 0.000 0.343 95 Y C 1.406 177.433 175.900 0.212 0.000 1.245 95 Y CA 0.646 58.874 58.100 0.214 0.000 1.462 95 Y CB 0.183 38.727 38.460 0.140 0.000 1.340 95 Y HN 0.548 nan 8.280 nan 0.000 0.604 96 A N 0.840 123.867 122.820 0.345 0.000 1.930 96 A HA 0.052 4.388 4.320 0.028 0.000 0.215 96 A C 0.576 178.269 177.584 0.181 0.000 1.176 96 A CA 1.199 53.397 52.037 0.269 0.000 0.632 96 A CB -0.183 18.958 19.000 0.236 0.000 0.819 96 A HN 0.697 nan 8.150 nan 0.000 0.445 97 C N -0.199 119.160 119.300 0.099 0.000 2.752 97 C HA 0.601 5.078 4.460 0.028 0.000 0.360 97 C C -0.573 174.403 174.990 -0.025 0.000 1.081 97 C CA -0.252 58.725 59.018 -0.067 0.000 1.272 97 C CB 0.567 28.140 27.740 -0.279 0.000 1.754 97 C HN 0.918 nan 8.230 nan 0.000 0.483 98 V N 3.907 123.816 119.914 -0.008 0.000 3.156 98 V HA 0.948 5.084 4.120 0.028 0.000 0.311 98 V C -0.903 175.188 176.094 -0.005 0.000 1.208 98 V CA -0.485 61.811 62.300 -0.007 0.000 1.063 98 V CB 2.185 34.040 31.823 0.054 0.000 1.098 98 V HN 1.120 nan 8.190 nan 0.000 0.452 99 N N -2.049 116.647 118.700 -0.007 0.000 3.277 99 N HA 0.392 5.148 4.740 0.028 0.000 0.278 99 N C -0.113 175.396 175.510 -0.001 0.000 1.544 99 N CA -0.233 52.819 53.050 0.002 0.000 0.869 99 N CB 0.253 38.738 38.487 -0.003 0.000 1.584 99 N HN 0.424 nan 8.380 nan 0.000 0.564 100 D N -0.722 119.678 120.400 0.000 0.000 2.221 100 D HA -0.115 4.541 4.640 0.028 0.000 0.204 100 D C 0.557 176.852 176.300 -0.007 0.000 0.982 100 D CA 1.631 55.629 54.000 -0.002 0.000 0.857 100 D CB -0.021 40.777 40.800 -0.003 0.000 0.934 100 D HN 0.527 nan 8.370 nan 0.000 0.475 101 Q N -0.758 119.035 119.800 -0.012 0.000 2.282 101 Q HA 0.424 4.780 4.340 0.028 0.000 0.206 101 Q C 0.769 176.753 176.000 -0.027 0.000 0.878 101 Q CA 0.171 55.964 55.803 -0.017 0.000 0.944 101 Q CB 1.712 30.441 28.738 -0.016 0.000 1.100 101 Q HN 0.207 nan 8.270 nan 0.000 0.509 102 G N -1.232 107.546 108.800 -0.036 0.000 2.320 102 G HA2 0.061 4.037 3.960 0.028 0.000 0.274 102 G HA3 0.061 4.037 3.960 0.028 0.000 0.274 102 G C -1.687 173.153 174.900 -0.100 0.000 1.324 102 G CA -0.859 44.202 45.100 -0.064 0.000 0.957 102 G HN -0.126 nan 8.290 nan 0.000 0.481 103 V N 0.741 120.553 119.914 -0.170 0.000 2.407 103 V HA 0.465 4.601 4.120 0.028 0.000 0.278 103 V C 1.139 177.141 176.094 -0.153 0.000 1.037 103 V CA -0.175 61.977 62.300 -0.247 0.000 0.900 103 V CB 1.159 32.647 31.823 -0.559 0.000 0.983 103 V HN 0.741 nan 8.190 nan 0.000 0.459 104 V N 2.245 122.095 119.914 -0.106 0.000 2.795 104 V HA 0.167 4.303 4.120 0.028 0.000 0.243 104 V C 0.418 176.486 176.094 -0.043 0.000 1.069 104 V CA 1.027 63.287 62.300 -0.066 0.000 1.089 104 V CB 0.334 32.123 31.823 -0.055 0.000 0.756 104 V HN 0.943 nan 8.190 nan 0.000 0.471 105 D N -0.419 119.965 120.400 -0.027 0.000 2.421 105 D HA 0.469 5.126 4.640 0.028 0.000 0.254 105 D C 0.395 176.743 176.300 0.081 0.000 1.238 105 D CA 0.150 54.167 54.000 0.028 0.000 0.919 105 D CB 1.758 42.592 40.800 0.056 0.000 1.152 105 D HN 0.129 nan 8.370 nan 0.000 0.552 106 A N 2.725 125.588 122.820 0.073 0.000 2.251 106 A HA 0.174 4.510 4.320 0.028 0.000 0.209 106 A C 1.061 178.781 177.584 0.227 0.000 1.187 106 A CA 0.090 52.251 52.037 0.207 0.000 0.823 106 A CB -0.301 18.760 19.000 0.101 0.000 0.846 106 A HN 0.509 nan 8.150 nan 0.000 0.486 107 S N 0.304 116.090 115.700 0.144 0.000 2.593 107 S HA 0.346 4.833 4.470 0.028 0.000 0.269 107 S C -0.197 174.503 174.600 0.165 0.000 1.334 107 S CA -0.307 57.955 58.200 0.103 0.000 1.015 107 S CB 0.646 63.903 63.200 0.094 0.000 0.912 107 S HN 0.175 nan 8.310 nan 0.000 0.541 108 K N 2.501 122.975 120.400 0.124 0.000 2.414 108 K HA 0.287 4.624 4.320 0.028 0.000 0.251 108 K C -0.647 176.206 176.600 0.421 0.000 1.037 108 K CA -0.359 56.080 56.287 0.254 0.000 0.980 108 K CB 1.058 33.453 32.500 -0.175 0.000 1.280 108 K HN 0.610 nan 8.250 nan 0.000 0.451 109 Q N 0.915 120.973 119.800 0.429 0.000 2.331 109 Q HA 0.195 4.552 4.340 0.028 0.000 0.257 109 Q C 1.277 177.405 176.000 0.213 0.000 0.957 109 Q CA -0.155 55.850 55.803 0.336 0.000 0.923 109 Q CB 1.597 30.485 28.738 0.250 0.000 1.212 109 Q HN 0.763 nan 8.270 nan 0.000 0.443 110 G N 2.053 110.952 108.800 0.164 0.000 2.446 110 G HA2 -0.333 3.644 3.960 0.028 0.000 0.217 110 G HA3 -0.333 3.644 3.960 0.028 0.000 0.217 110 G C 1.158 176.062 174.900 0.007 0.000 1.168 110 G CA 0.663 45.626 45.100 -0.230 0.000 0.771 110 G HN 0.706 nan 8.290 nan 0.000 0.551 111 Y N 1.311 121.718 120.300 0.178 0.000 2.114 111 Y HA -0.256 4.310 4.550 0.028 0.000 0.282 111 Y C 3.081 179.102 175.900 0.201 0.000 1.165 111 Y CA 2.553 60.796 58.100 0.239 0.000 1.148 111 Y CB -0.041 38.476 38.460 0.094 0.000 0.972 111 Y HN 0.307 nan 8.280 nan 0.000 0.504 112 Q N -1.529 118.471 119.800 0.333 0.000 2.187 112 Q HA -0.165 4.192 4.340 0.028 0.000 0.199 112 Q C 2.002 178.024 176.000 0.036 0.000 0.957 112 Q CA 1.140 57.108 55.803 0.276 0.000 0.857 112 Q CB -0.296 28.617 28.738 0.292 0.000 0.929 112 Q HN 0.704 nan 8.270 nan 0.000 0.453 113 H N -0.508 118.433 119.070 -0.215 0.000 2.423 113 H HA -0.085 4.488 4.556 0.028 0.000 0.297 113 H C 1.735 176.813 175.328 -0.417 0.000 1.075 113 H CA 0.995 56.815 56.048 -0.381 0.000 1.342 113 H CB 0.091 29.413 29.762 -0.733 0.000 1.395 113 H HN 0.227 nan 8.280 nan 0.000 0.530 114 F N -0.031 119.860 119.950 -0.100 0.000 2.186 114 F HA -0.126 4.417 4.527 0.027 0.000 0.299 114 F C 2.237 177.804 175.800 -0.390 0.000 1.090 114 F CA 0.674 58.535 58.000 -0.232 0.000 1.307 114 F CB -0.799 38.007 39.000 -0.323 0.000 1.019 114 F HN 0.019 nan 8.300 nan 0.000 0.489 115 F N 0.180 120.036 119.950 -0.157 0.000 2.171 115 F HA -0.132 4.411 4.527 0.027 0.000 0.300 115 F C 2.480 178.123 175.800 -0.261 0.000 1.090 115 F CA 1.009 58.853 58.000 -0.260 0.000 1.293 115 F CB -1.151 37.667 39.000 -0.303 0.000 1.013 115 F HN -0.055 nan 8.300 nan 0.000 0.486 116 A N -0.168 122.555 122.820 -0.162 0.000 1.908 116 A HA -0.204 4.133 4.320 0.028 0.000 0.218 116 A C 2.138 179.569 177.584 -0.254 0.000 1.181 116 A CA 1.698 53.511 52.037 -0.374 0.000 0.627 116 A CB -1.117 17.421 19.000 -0.771 0.000 0.818 116 A HN 0.343 nan 8.150 nan 0.000 0.445 117 L N -0.823 120.309 121.223 -0.151 0.000 2.017 117 L HA -0.127 4.230 4.340 0.028 0.000 0.208 117 L C 2.305 179.114 176.870 -0.101 0.000 1.073 117 L CA 2.101 56.895 54.840 -0.076 0.000 0.745 117 L CB -0.590 41.495 42.059 0.043 0.000 0.894 117 L HN 0.401 nan 8.230 nan 0.000 0.432 118 L N -0.354 120.790 121.223 -0.132 0.000 2.017 118 L HA -0.034 4.323 4.340 0.028 0.000 0.208 118 L C 2.326 179.159 176.870 -0.060 0.000 1.073 118 L CA 2.183 56.939 54.840 -0.139 0.000 0.745 118 L CB -1.465 40.435 42.059 -0.265 0.000 0.894 118 L HN 0.289 nan 8.230 nan 0.000 0.432 119 G N -1.021 107.744 108.800 -0.057 0.000 2.446 119 G HA2 -0.284 3.692 3.960 0.028 0.000 0.217 119 G HA3 -0.284 3.692 3.960 0.028 0.000 0.217 119 G C 1.597 176.477 174.900 -0.033 0.000 1.168 119 G CA 0.960 46.050 45.100 -0.017 0.000 0.771 119 G HN 0.670 nan 8.290 nan 0.000 0.551 120 A N 1.108 123.886 122.820 -0.070 0.000 1.902 120 A HA 0.280 4.617 4.320 0.028 0.000 0.217 120 A C 2.831 180.395 177.584 -0.034 0.000 1.181 120 A CA 2.308 54.315 52.037 -0.050 0.000 0.623 120 A CB -0.819 18.159 19.000 -0.036 0.000 0.818 120 A HN 0.809 nan 8.150 nan 0.000 0.443 121 A N -0.597 122.194 122.820 -0.049 0.000 1.877 121 A HA -0.070 4.267 4.320 0.028 0.000 0.216 121 A C 2.452 180.029 177.584 -0.011 0.000 1.186 121 A CA 2.096 54.101 52.037 -0.054 0.000 0.620 121 A CB -0.889 18.058 19.000 -0.090 0.000 0.822 121 A HN 0.449 nan 8.150 nan 0.000 0.443 122 S N -0.146 115.575 115.700 0.034 0.000 2.382 122 S HA -0.015 4.471 4.470 0.028 0.000 0.228 122 S C 2.279 176.894 174.600 0.026 0.000 1.027 122 S CA 1.082 59.324 58.200 0.070 0.000 0.991 122 S CB -0.447 62.881 63.200 0.214 0.000 0.823 122 S HN 0.794 nan 8.310 nan 0.000 0.469 123 A N 1.138 123.963 122.820 0.009 0.000 1.972 123 A HA -0.056 4.281 4.320 0.028 0.000 0.219 123 A C 2.277 179.878 177.584 0.027 0.000 1.169 123 A CA 1.339 53.373 52.037 -0.005 0.000 0.635 123 A CB -0.888 18.079 19.000 -0.055 0.000 0.810 123 A HN 0.341 nan 8.150 nan 0.000 0.446 124 V N 0.783 120.708 119.914 0.018 0.000 2.392 124 V HA -0.265 3.871 4.120 0.028 0.000 0.249 124 V C 2.963 179.079 176.094 0.036 0.000 1.059 124 V CA 2.429 64.747 62.300 0.029 0.000 1.051 124 V CB -1.362 30.461 31.823 0.000 0.000 0.658 124 V HN 0.879 nan 8.190 nan 0.000 0.455 125 T N -1.851 112.719 114.554 0.026 0.000 3.007 125 T HA -0.166 4.200 4.350 0.028 0.000 0.270 125 T C 1.714 176.444 174.700 0.051 0.000 1.107 125 T CA 1.633 63.748 62.100 0.025 0.000 1.118 125 T CB -0.603 68.273 68.868 0.014 0.000 0.889 125 T HN 0.654 nan 8.240 nan 0.000 0.506 126 T N -2.189 112.417 114.554 0.087 0.000 3.067 126 T HA 0.367 4.733 4.350 0.028 0.000 0.261 126 T C 2.038 176.842 174.700 0.174 0.000 1.110 126 T CA 0.757 62.946 62.100 0.150 0.000 1.113 126 T CB -0.732 68.280 68.868 0.239 0.000 0.917 126 T HN 0.976 nan 8.240 nan 0.000 0.499 127 G N 1.182 110.068 108.800 0.143 0.000 2.162 127 G HA2 -0.302 3.674 3.960 0.028 0.000 0.260 127 G HA3 -0.302 3.674 3.960 0.028 0.000 0.260 127 G C 0.033 175.050 174.900 0.194 0.000 0.976 127 G CA 0.254 45.429 45.100 0.125 0.000 0.655 127 G HN 0.913 nan 8.290 nan 0.000 0.533 128 H N 2.273 121.464 119.070 0.201 0.000 3.167 128 H HA 0.088 4.661 4.556 0.027 0.000 0.306 128 H C -0.569 174.824 175.328 0.109 0.000 0.965 128 H CA -0.015 56.155 56.048 0.204 0.000 1.408 128 H CB 1.247 31.036 29.762 0.045 0.000 1.406 128 H HN 0.199 nan 8.280 nan 0.000 0.576 129 P HA -0.095 nan 4.420 nan 0.000 0.228 129 P C 0.364 177.771 177.300 0.179 0.000 1.151 129 P CA 1.143 64.288 63.100 0.076 0.000 0.770 129 P CB 0.307 31.996 31.700 -0.017 0.000 0.786 130 E N -0.997 119.449 120.200 0.411 0.000 2.481 130 E HA 0.207 4.573 4.350 0.028 0.000 0.198 130 E C 1.904 178.591 176.600 0.144 0.000 1.027 130 E CA 0.024 56.575 56.400 0.251 0.000 0.900 130 E CB 0.045 29.891 29.700 0.245 0.000 0.993 130 E HN 0.137 nan 8.360 nan 0.000 0.482 131 A N 1.557 124.472 122.820 0.157 0.000 1.898 131 A HA -0.172 4.164 4.320 0.028 0.000 0.216 131 A C 2.152 179.771 177.584 0.059 0.000 1.181 131 A CA 1.421 53.489 52.037 0.052 0.000 0.620 131 A CB -0.217 18.815 19.000 0.054 0.000 0.819 131 A HN 0.027 nan 8.150 nan 0.000 0.442 132 R N 0.368 120.911 120.500 0.072 0.000 2.092 132 R HA -0.068 4.288 4.340 0.028 0.000 0.231 132 R C 2.093 178.439 176.300 0.077 0.000 1.119 132 R CA 2.027 58.163 56.100 0.059 0.000 0.970 132 R CB -0.437 29.893 30.300 0.051 0.000 0.864 132 R HN 0.521 nan 8.270 nan 0.000 0.440 133 K N -0.108 120.344 120.400 0.087 0.000 2.032 133 K HA -0.176 4.161 4.320 0.028 0.000 0.209 133 K C 1.884 178.570 176.600 0.144 0.000 1.048 133 K CA 1.685 58.032 56.287 0.101 0.000 0.927 133 K CB -0.281 32.269 32.500 0.082 0.000 0.712 133 K HN 0.219 nan 8.250 nan 0.000 0.441 134 L N 1.380 122.681 121.223 0.131 0.000 2.017 134 L HA -0.152 4.205 4.340 0.028 0.000 0.208 134 L C 2.166 179.163 176.870 0.211 0.000 1.073 134 L CA 1.367 56.320 54.840 0.189 0.000 0.745 134 L CB -0.689 41.437 42.059 0.112 0.000 0.894 134 L HN 0.264 nan 8.230 nan 0.000 0.432 135 L N -0.248 121.045 121.223 0.116 0.000 2.012 135 L HA -0.235 4.122 4.340 0.028 0.000 0.210 135 L C 2.079 179.016 176.870 0.112 0.000 1.073 135 L CA 2.040 56.926 54.840 0.077 0.000 0.748 135 L CB -1.085 40.981 42.059 0.012 0.000 0.891 135 L HN 0.342 nan 8.230 nan 0.000 0.431 136 D N -1.583 118.894 120.400 0.129 0.000 2.117 136 D HA -0.261 4.396 4.640 0.028 0.000 0.197 136 D C 2.022 178.427 176.300 0.176 0.000 0.987 136 D CA 1.707 55.789 54.000 0.136 0.000 0.829 136 D CB -0.372 40.503 40.800 0.124 0.000 0.961 136 D HN 0.510 nan 8.370 nan 0.000 0.460 137 Y N 1.789 122.162 120.300 0.121 0.000 2.145 137 Y HA -0.216 4.351 4.550 0.027 0.000 0.286 137 Y C 2.321 178.354 175.900 0.221 0.000 1.145 137 Y CA 1.841 60.024 58.100 0.137 0.000 1.148 137 Y CB -0.547 37.991 38.460 0.130 0.000 0.981 137 Y HN -0.107 nan 8.280 nan 0.000 0.507 138 T N 1.213 115.925 114.554 0.263 0.000 2.720 138 T HA -0.213 4.154 4.350 0.028 0.000 0.268 138 T C 2.021 176.812 174.700 0.152 0.000 1.037 138 T CA 2.000 64.276 62.100 0.293 0.000 1.144 138 T CB -0.511 68.518 68.868 0.269 0.000 0.864 138 T HN 0.367 nan 8.240 nan 0.000 0.444 139 I N 1.000 121.644 120.570 0.123 0.000 2.208 139 I HA -0.196 3.991 4.170 0.028 0.000 0.245 139 I C 2.663 178.869 176.117 0.148 0.000 1.097 139 I CA 1.452 62.864 61.300 0.186 0.000 1.363 139 I CB -0.381 37.750 38.000 0.217 0.000 1.051 139 I HN 0.339 nan 8.210 nan 0.000 0.413 140 E N 0.159 120.369 120.200 0.017 0.000 2.077 140 E HA -0.191 4.175 4.350 0.028 0.000 0.193 140 E C 2.303 178.822 176.600 -0.134 0.000 0.989 140 E CA 1.461 57.818 56.400 -0.073 0.000 0.800 140 E CB -0.089 29.536 29.700 -0.124 0.000 0.746 140 E HN 0.314 nan 8.360 nan 0.000 0.452 141 V N 1.657 121.464 119.914 -0.179 0.000 2.295 141 V HA -0.251 3.885 4.120 0.028 0.000 0.246 141 V C 2.262 178.466 176.094 0.184 0.000 1.049 141 V CA 1.204 63.474 62.300 -0.050 0.000 1.024 141 V CB -0.383 31.465 31.823 0.042 0.000 0.648 141 V HN 0.282 nan 8.190 nan 0.000 0.447 142 I N 0.236 120.991 120.570 0.309 0.000 2.163 142 I HA -0.215 3.972 4.170 0.028 0.000 0.243 142 I C 2.539 178.909 176.117 0.420 0.000 1.085 142 I CA 1.736 63.324 61.300 0.481 0.000 1.347 142 I CB -1.193 37.125 38.000 0.530 0.000 1.044 142 I HN 0.477 nan 8.210 nan 0.000 0.408 143 E N 0.333 120.690 120.200 0.263 0.000 2.208 143 E HA -0.217 4.150 4.350 0.028 0.000 0.193 143 E C 2.120 178.727 176.600 0.012 0.000 0.988 143 E CA 0.705 57.222 56.400 0.195 0.000 0.828 143 E CB 0.026 29.789 29.700 0.105 0.000 0.763 143 E HN 0.407 nan 8.360 nan 0.000 0.478 144 K N -0.094 120.179 120.400 -0.211 0.000 2.062 144 K HA -0.115 4.221 4.320 0.028 0.000 0.205 144 K C 0.948 177.077 176.600 -0.784 0.000 1.051 144 K CA 1.234 57.144 56.287 -0.629 0.000 0.941 144 K CB 0.179 32.063 32.500 -1.027 0.000 0.719 144 K HN 0.072 nan 8.250 nan 0.000 0.440 145 Y N -2.594 117.509 120.300 -0.328 0.000 2.423 145 Y HA 0.240 4.806 4.550 0.027 0.000 0.257 145 Y C 0.729 176.411 175.900 -0.362 0.000 1.087 145 Y CA -0.393 57.341 58.100 -0.609 0.000 1.258 145 Y CB 0.713 38.318 38.460 -1.426 0.000 1.237 145 Y HN -0.042 nan 8.280 nan 0.000 0.517 146 F N -2.644 117.547 119.950 0.401 0.000 2.778 146 F HA 0.182 4.726 4.527 0.028 0.000 0.314 146 F C 0.618 176.813 175.800 0.660 0.000 1.073 146 F CA -0.629 57.669 58.000 0.497 0.000 1.218 146 F CB 0.328 39.480 39.000 0.252 0.000 1.037 146 F HN -0.046 nan 8.300 nan 0.000 0.594 147 W N 2.530 124.169 121.300 0.564 0.000 2.331 147 W HA 0.460 5.138 4.660 0.029 0.000 0.306 147 W C -0.266 176.420 176.519 0.277 0.000 1.162 147 W CA -0.674 56.943 57.345 0.453 0.000 1.232 147 W CB 1.410 31.098 29.460 0.379 0.000 1.235 147 W HN -0.223 nan 8.180 nan 0.000 0.479 148 S N 4.751 120.150 115.700 -0.503 0.000 2.411 148 S HA 0.049 4.536 4.470 0.028 0.000 0.294 148 S C 0.996 175.187 174.600 -0.681 0.000 1.115 148 S CA -0.269 57.689 58.200 -0.404 0.000 1.071 148 S CB 1.021 64.102 63.200 -0.199 0.000 0.967 148 S HN 0.591 nan 8.310 nan 0.000 0.488 149 E N 3.460 123.480 120.200 -0.299 0.000 2.110 149 E HA -0.148 4.219 4.350 0.028 0.000 0.193 149 E C 1.660 178.185 176.600 -0.124 0.000 0.988 149 E CA 1.017 57.340 56.400 -0.128 0.000 0.804 149 E CB -0.052 29.662 29.700 0.023 0.000 0.745 149 E HN 0.928 nan 8.360 nan 0.000 0.458 150 E N 0.698 120.832 120.200 -0.111 0.000 2.051 150 E HA -0.183 4.184 4.350 0.028 0.000 0.192 150 E C 1.449 177.987 176.600 -0.104 0.000 0.991 150 E CA 1.102 57.457 56.400 -0.075 0.000 0.799 150 E CB 0.118 29.795 29.700 -0.037 0.000 0.748 150 E HN 0.258 nan 8.360 nan 0.000 0.449 151 E N -0.221 119.887 120.200 -0.153 0.000 2.385 151 E HA -0.037 4.330 4.350 0.028 0.000 0.194 151 E C -0.080 176.335 176.600 -0.308 0.000 1.013 151 E CA 0.001 56.302 56.400 -0.165 0.000 0.866 151 E CB 0.414 30.093 29.700 -0.035 0.000 0.832 151 E HN 0.142 nan 8.360 nan 0.000 0.500 152 Q N -0.103 119.447 119.800 -0.416 0.000 2.451 152 Q HA -0.210 4.146 4.340 0.028 0.000 0.305 152 Q C -0.439 175.194 176.000 -0.612 0.000 1.345 152 Q CA 1.019 56.545 55.803 -0.463 0.000 0.854 152 Q CB -1.079 27.616 28.738 -0.072 0.000 1.162 152 Q HN 0.288 nan 8.270 nan 0.000 0.440 153 M N -1.592 117.466 119.600 -0.904 0.000 2.813 153 M HA 0.319 4.816 4.480 0.028 0.000 0.270 153 M C -0.391 175.764 176.300 -0.242 0.000 1.267 153 M CA -0.662 54.356 55.300 -0.471 0.000 0.822 153 M CB 1.532 33.800 32.600 -0.554 0.000 1.671 153 M HN 0.111 nan 8.290 nan 0.000 0.468 154 C N 1.964 121.421 119.300 0.261 0.000 2.388 154 C HA 0.619 5.096 4.460 0.028 0.000 0.362 154 C C 0.843 176.146 174.990 0.523 0.000 1.266 154 C CA -0.789 58.541 59.018 0.520 0.000 2.028 154 C CB -0.298 27.811 27.740 0.615 0.000 2.440 154 C HN 0.617 nan 8.230 nan 0.000 0.547 155 L N 1.917 123.449 121.223 0.515 0.000 2.475 155 L HA 0.183 4.539 4.340 0.028 0.000 0.250 155 L C 1.416 178.597 176.870 0.519 0.000 1.224 155 L CA 0.076 55.158 54.840 0.404 0.000 0.821 155 L CB 0.322 42.577 42.059 0.326 0.000 1.141 155 L HN 0.751 nan 8.230 nan 0.000 0.494 156 E N 0.244 120.658 120.200 0.357 0.000 2.134 156 E HA 0.036 4.402 4.350 0.028 0.000 0.194 156 E C -0.018 176.856 176.600 0.457 0.000 0.937 156 E CA 0.628 57.279 56.400 0.419 0.000 0.874 156 E CB 0.523 30.451 29.700 0.380 0.000 0.853 156 E HN 0.643 nan 8.360 nan 0.000 0.471 157 S N -2.182 113.693 115.700 0.292 0.000 2.588 157 S HA 0.634 5.120 4.470 0.028 0.000 0.269 157 S C -1.662 172.982 174.600 0.074 0.000 1.157 157 S CA -1.054 57.353 58.200 0.344 0.000 0.824 157 S CB 0.405 63.743 63.200 0.230 0.000 1.126 157 S HN 0.189 nan 8.310 nan 0.000 0.464 158 W N 0.992 122.339 121.300 0.079 0.000 3.029 158 W HA 0.507 5.184 4.660 0.027 0.000 0.339 158 W C -0.488 175.928 176.519 -0.171 0.000 1.198 158 W CA -0.339 56.953 57.345 -0.088 0.000 1.148 158 W CB 0.810 30.139 29.460 -0.218 0.000 1.451 158 W HN 0.863 nan 8.180 nan 0.000 0.564 159 D N 0.258 120.700 120.400 0.069 0.000 2.363 159 D HA -0.058 4.598 4.640 0.028 0.000 0.240 159 D C 0.996 177.137 176.300 -0.263 0.000 1.236 159 D CA -0.040 53.924 54.000 -0.061 0.000 0.927 159 D CB 0.579 41.348 40.800 -0.052 0.000 1.150 159 D HN 0.697 nan 8.370 nan 0.000 0.458 160 E N 0.397 120.457 120.200 -0.233 0.000 2.108 160 E HA -0.297 4.069 4.350 0.028 0.000 0.203 160 E C 1.578 177.793 176.600 -0.641 0.000 1.022 160 E CA 1.827 58.043 56.400 -0.306 0.000 0.823 160 E CB -0.280 29.358 29.700 -0.103 0.000 0.744 160 E HN 0.596 nan 8.360 nan 0.000 0.456 161 A N -0.400 121.987 122.820 -0.721 0.000 2.259 161 A HA 0.078 4.415 4.320 0.028 0.000 0.208 161 A C 0.103 177.433 177.584 -0.422 0.000 1.201 161 A CA 0.091 51.498 52.037 -1.051 0.000 0.824 161 A CB -0.522 17.948 19.000 -0.884 0.000 0.838 161 A HN 0.461 nan 8.150 nan 0.000 0.485 162 F N -0.374 119.344 119.950 -0.387 0.000 3.027 162 F HA -0.284 4.259 4.527 0.027 0.000 0.276 162 F C 1.714 177.438 175.800 -0.128 0.000 0.967 162 F CA 0.865 58.555 58.000 -0.517 0.000 0.929 162 F CB -2.226 35.999 39.000 -1.291 0.000 0.873 162 F HN 0.406 nan 8.300 nan 0.000 0.787 163 S N -1.974 113.857 115.700 0.219 0.000 2.497 163 S HA 0.227 4.714 4.470 0.028 0.000 0.221 163 S C 0.538 175.337 174.600 0.331 0.000 1.037 163 S CA 0.493 58.832 58.200 0.233 0.000 0.920 163 S CB 0.609 63.860 63.200 0.085 0.000 0.800 163 S HN 0.413 nan 8.310 nan 0.000 0.505 164 Q N 1.330 121.327 119.800 0.327 0.000 2.275 164 Q HA 0.522 4.879 4.340 0.028 0.000 0.266 164 Q C -0.889 175.002 176.000 -0.181 0.000 1.002 164 Q CA -0.180 55.669 55.803 0.077 0.000 0.761 164 Q CB 1.913 30.665 28.738 0.023 0.000 1.255 164 Q HN 0.156 nan 8.270 nan 0.000 0.446 165 T N 2.298 116.414 114.554 -0.731 0.000 2.904 165 T HA 0.226 4.593 4.350 0.028 0.000 0.290 165 T C -0.511 173.903 174.700 -0.477 0.000 1.018 165 T CA -0.385 61.036 62.100 -1.131 0.000 1.075 165 T CB 0.671 68.530 68.868 -1.682 0.000 0.986 165 T HN 0.719 nan 8.240 nan 0.000 0.523 166 E N 1.847 121.843 120.200 -0.340 0.000 2.384 166 E HA 0.000 4.367 4.350 0.028 0.000 0.266 166 E C -0.477 176.070 176.600 -0.089 0.000 1.012 166 E CA -0.312 56.011 56.400 -0.127 0.000 0.901 166 E CB 0.497 30.183 29.700 -0.023 0.000 0.967 166 E HN 0.526 nan 8.360 nan 0.000 0.435 167 D N 4.265 124.644 120.400 -0.034 0.000 2.801 167 D HA 0.060 4.717 4.640 0.028 0.000 0.232 167 D C -1.648 174.687 176.300 0.058 0.000 1.128 167 D CA 0.314 54.302 54.000 -0.020 0.000 1.003 167 D CB -0.569 40.224 40.800 -0.011 0.000 1.110 167 D HN 0.362 nan 8.370 nan 0.000 0.477 168 Y N 0.224 120.438 120.300 -0.143 0.000 2.565 168 Y HA 0.447 5.013 4.550 0.027 0.000 0.330 168 Y C -1.778 173.981 175.900 -0.236 0.000 1.150 168 Y CA -1.086 56.914 58.100 -0.166 0.000 1.055 168 Y CB 1.027 39.415 38.460 -0.119 0.000 1.337 168 Y HN -0.167 nan 8.280 nan 0.000 0.457 169 R N 2.966 122.887 120.500 -0.965 0.000 2.628 169 R HA 0.683 5.040 4.340 0.028 0.000 0.288 169 R C -1.013 174.719 176.300 -0.946 0.000 0.980 169 R CA -0.802 54.726 56.100 -0.954 0.000 0.891 169 R CB 1.911 31.121 30.300 -1.816 0.000 1.188 169 R HN 0.939 nan 8.270 nan 0.000 0.450 170 G N -0.368 108.285 108.800 -0.245 0.000 2.544 170 G HA2 0.427 4.403 3.960 0.028 0.000 0.313 170 G HA3 0.427 4.403 3.960 0.028 0.000 0.313 170 G C 0.704 175.849 174.900 0.409 0.000 1.316 170 G CA -0.509 44.699 45.100 0.181 0.000 0.944 170 G HN 0.552 nan 8.290 nan 0.000 0.489 171 G N 1.215 110.319 108.800 0.506 0.000 2.448 171 G HA2 -0.234 3.742 3.960 0.028 0.000 0.219 171 G HA3 -0.234 3.742 3.960 0.028 0.000 0.219 171 G C 1.333 176.562 174.900 0.548 0.000 1.127 171 G CA 0.993 46.447 45.100 0.590 0.000 0.766 171 G HN 0.640 nan 8.290 nan 0.000 0.552 172 N N 0.376 119.374 118.700 0.496 0.000 2.080 172 N HA -0.032 4.725 4.740 0.028 0.000 0.189 172 N C 2.593 178.391 175.510 0.480 0.000 1.036 172 N CA 0.916 54.265 53.050 0.499 0.000 0.846 172 N CB -0.131 38.703 38.487 0.578 0.000 1.015 172 N HN 0.242 nan 8.380 nan 0.000 0.423 173 A N 0.888 124.033 122.820 0.541 0.000 1.902 173 A HA -0.154 4.182 4.320 0.028 0.000 0.217 173 A C 1.892 179.540 177.584 0.107 0.000 1.181 173 A CA 1.586 53.896 52.037 0.455 0.000 0.623 173 A CB -0.781 18.573 19.000 0.590 0.000 0.818 173 A HN 0.417 nan 8.150 nan 0.000 0.443 174 N N -0.928 117.872 118.700 0.167 0.000 2.223 174 N HA -0.118 4.639 4.740 0.028 0.000 0.185 174 N C 1.712 177.109 175.510 -0.188 0.000 1.016 174 N CA 1.559 54.618 53.050 0.015 0.000 0.863 174 N CB -0.321 38.336 38.487 0.283 0.000 0.983 174 N HN 0.608 nan 8.380 nan 0.000 0.429 175 M N -0.153 119.315 119.600 -0.220 0.000 2.086 175 M HA -0.188 4.308 4.480 0.028 0.000 0.261 175 M C 1.359 177.132 176.300 -0.878 0.000 1.067 175 M CA 1.627 56.362 55.300 -0.941 0.000 1.116 175 M CB -0.062 31.871 32.600 -1.111 0.000 1.348 175 M HN 0.306 nan 8.290 nan 0.000 0.407 176 H N -0.374 118.373 119.070 -0.539 0.000 2.495 176 H HA 0.077 4.650 4.556 0.027 0.000 0.287 176 H C 2.051 176.901 175.328 -0.797 0.000 1.033 176 H CA 1.226 56.866 56.048 -0.680 0.000 1.307 176 H CB -0.213 29.048 29.762 -0.834 0.000 1.401 176 H HN 0.533 nan 8.280 nan 0.000 0.555 177 A N 0.737 122.977 122.820 -0.967 0.000 1.877 177 A HA -0.111 4.226 4.320 0.028 0.000 0.216 177 A C 2.769 179.586 177.584 -1.279 0.000 1.186 177 A CA 1.394 52.477 52.037 -1.590 0.000 0.620 177 A CB -0.847 16.889 19.000 -2.107 0.000 0.822 177 A HN 0.183 nan 8.150 nan 0.000 0.443 178 V N 0.291 119.728 119.914 -0.795 0.000 2.252 178 V HA -0.346 3.791 4.120 0.028 0.000 0.249 178 V C 2.574 178.479 176.094 -0.315 0.000 1.056 178 V CA 2.535 64.584 62.300 -0.419 0.000 1.022 178 V CB -0.847 30.816 31.823 -0.266 0.000 0.641 178 V HN 0.797 nan 8.190 nan 0.000 0.445 179 E N 0.146 120.110 120.200 -0.394 0.000 2.049 179 E HA -0.298 4.069 4.350 0.028 0.000 0.198 179 E C 2.206 178.671 176.600 -0.225 0.000 1.007 179 E CA 1.802 58.031 56.400 -0.285 0.000 0.809 179 E CB -0.263 29.255 29.700 -0.303 0.000 0.749 179 E HN 0.569 nan 8.360 nan 0.000 0.450 180 A N 0.474 123.118 122.820 -0.294 0.000 1.898 180 A HA -0.136 4.201 4.320 0.028 0.000 0.216 180 A C 1.939 179.536 177.584 0.022 0.000 1.181 180 A CA 1.224 53.160 52.037 -0.167 0.000 0.620 180 A CB -0.758 18.154 19.000 -0.148 0.000 0.819 180 A HN 0.355 nan 8.150 nan 0.000 0.442 181 F N 0.109 119.979 119.950 -0.132 0.000 2.202 181 F HA -0.110 4.433 4.527 0.027 0.000 0.301 181 F C 2.084 177.879 175.800 -0.007 0.000 1.082 181 F CA 0.443 58.410 58.000 -0.055 0.000 1.313 181 F CB -1.264 37.790 39.000 0.090 0.000 1.024 181 F HN 0.107 nan 8.300 nan 0.000 0.495 182 L N -0.561 120.758 121.223 0.161 0.000 2.012 182 L HA -0.249 4.107 4.340 0.028 0.000 0.210 182 L C 2.412 179.363 176.870 0.134 0.000 1.073 182 L CA 0.861 55.779 54.840 0.130 0.000 0.748 182 L CB -0.527 41.553 42.059 0.035 0.000 0.891 182 L HN 0.020 nan 8.230 nan 0.000 0.431 183 I N -1.170 119.419 120.570 0.030 0.000 2.353 183 I HA -0.159 4.027 4.170 0.028 0.000 0.248 183 I C 2.553 178.633 176.117 -0.062 0.000 1.119 183 I CA 1.014 62.309 61.300 -0.008 0.000 1.417 183 I CB -1.069 36.914 38.000 -0.028 0.000 1.078 183 I HN 0.046 nan 8.210 nan 0.000 0.421 184 V N 0.897 120.725 119.914 -0.145 0.000 2.332 184 V HA -0.327 3.810 4.120 0.028 0.000 0.248 184 V C 2.511 178.473 176.094 -0.220 0.000 1.055 184 V CA 1.998 64.087 62.300 -0.352 0.000 1.038 184 V CB -1.072 30.232 31.823 -0.865 0.000 0.651 184 V HN 0.375 nan 8.190 nan 0.000 0.450 185 Y N 1.589 121.814 120.300 -0.125 0.000 2.181 185 Y HA -0.244 4.322 4.550 0.027 0.000 0.288 185 Y C 2.276 178.193 175.900 0.028 0.000 1.146 185 Y CA 1.998 60.149 58.100 0.084 0.000 1.164 185 Y CB -0.390 38.180 38.460 0.183 0.000 0.982 185 Y HN 0.314 nan 8.280 nan 0.000 0.515 186 D N -0.300 120.052 120.400 -0.080 0.000 2.218 186 D HA -0.120 4.537 4.640 0.028 0.000 0.204 186 D C 1.842 177.929 176.300 -0.354 0.000 0.976 186 D CA 1.737 55.606 54.000 -0.219 0.000 0.853 186 D CB -0.188 40.592 40.800 -0.033 0.000 0.939 186 D HN 0.442 nan 8.370 nan 0.000 0.481 187 V N -2.060 117.696 119.914 -0.264 0.000 3.376 187 V HA 0.293 4.430 4.120 0.028 0.000 0.313 187 V C 1.256 177.217 176.094 -0.222 0.000 1.393 187 V CA 0.899 63.063 62.300 -0.227 0.000 1.125 187 V CB 0.232 31.977 31.823 -0.131 0.000 1.037 187 V HN 0.136 nan 8.190 nan 0.000 0.440 188 T N -4.337 110.054 114.554 -0.271 0.000 3.254 188 T HA 0.176 4.543 4.350 0.028 0.000 0.267 188 T C 0.794 175.434 174.700 -0.101 0.000 0.946 188 T CA 0.857 62.885 62.100 -0.120 0.000 0.991 188 T CB -0.381 68.514 68.868 0.045 0.000 1.205 188 T HN 0.460 nan 8.240 nan 0.000 0.494 189 H N 1.851 120.805 119.070 -0.193 0.000 2.776 189 H HA -0.110 4.462 4.556 0.027 0.000 0.300 189 H C -0.929 174.436 175.328 0.060 0.000 1.161 189 H CA 0.311 56.242 56.048 -0.196 0.000 1.147 189 H CB -1.222 28.418 29.762 -0.204 0.000 1.366 189 H HN 0.386 nan 8.280 nan 0.000 0.397 190 D N 0.906 121.483 120.400 0.296 0.000 2.336 190 D HA 0.054 4.710 4.640 0.028 0.000 0.249 190 D C 1.194 177.638 176.300 0.240 0.000 1.213 190 D CA 0.043 54.177 54.000 0.224 0.000 0.870 190 D CB 0.839 41.789 40.800 0.250 0.000 1.076 190 D HN 0.389 nan 8.370 nan 0.000 0.483 191 K N 3.358 123.843 120.400 0.142 0.000 2.160 191 K HA -0.206 4.130 4.320 0.028 0.000 0.206 191 K C 1.891 178.467 176.600 -0.040 0.000 1.047 191 K CA 1.256 57.617 56.287 0.123 0.000 0.930 191 K CB 0.196 32.723 32.500 0.044 0.000 0.720 191 K HN 0.417 nan 8.250 nan 0.000 0.450 192 K N -0.702 119.560 120.400 -0.229 0.000 2.160 192 K HA -0.203 4.134 4.320 0.028 0.000 0.206 192 K C 1.639 177.902 176.600 -0.562 0.000 1.047 192 K CA 1.792 57.803 56.287 -0.460 0.000 0.930 192 K CB -0.543 31.552 32.500 -0.676 0.000 0.720 192 K HN 0.280 nan 8.250 nan 0.000 0.450 193 W N 0.981 122.143 121.300 -0.231 0.000 2.379 193 W HA -0.067 4.609 4.660 0.028 0.000 0.307 193 W C 2.146 178.546 176.519 -0.198 0.000 1.200 193 W CA -0.215 56.937 57.345 -0.322 0.000 1.297 193 W CB -0.351 29.031 29.460 -0.130 0.000 1.140 193 W HN 0.047 nan 8.180 nan 0.000 0.507 194 L N 0.536 121.751 121.223 -0.013 0.000 2.072 194 L HA -0.169 4.188 4.340 0.028 0.000 0.205 194 L C 1.767 178.568 176.870 -0.114 0.000 1.079 194 L CA 1.925 56.640 54.840 -0.207 0.000 0.752 194 L CB -0.964 40.710 42.059 -0.642 0.000 0.906 194 L HN -0.150 nan 8.230 nan 0.000 0.436 195 D N -0.524 119.801 120.400 -0.125 0.000 2.104 195 D HA -0.202 4.455 4.640 0.028 0.000 0.194 195 D C 2.325 178.594 176.300 -0.052 0.000 0.994 195 D CA 1.278 55.226 54.000 -0.087 0.000 0.830 195 D CB -0.102 40.632 40.800 -0.109 0.000 0.959 195 D HN 0.294 nan 8.370 nan 0.000 0.452 196 R N 0.643 121.048 120.500 -0.159 0.000 2.073 196 R HA -0.052 4.305 4.340 0.028 0.000 0.234 196 R C 2.365 178.760 176.300 0.159 0.000 1.134 196 R CA 1.331 57.332 56.100 -0.166 0.000 0.952 196 R CB -0.352 29.510 30.300 -0.729 0.000 0.850 196 R HN 0.119 nan 8.270 nan 0.000 0.433 197 A N 1.211 124.169 122.820 0.229 0.000 1.883 197 A HA -0.173 4.164 4.320 0.028 0.000 0.217 197 A C 2.192 179.892 177.584 0.192 0.000 1.186 197 A CA 1.353 53.529 52.037 0.231 0.000 0.624 197 A CB -0.624 18.483 19.000 0.177 0.000 0.822 197 A HN 0.187 nan 8.150 nan 0.000 0.444 198 L N -1.014 120.292 121.223 0.139 0.000 2.046 198 L HA -0.207 4.150 4.340 0.028 0.000 0.208 198 L C 2.749 179.772 176.870 0.254 0.000 1.077 198 L CA 1.804 56.755 54.840 0.186 0.000 0.747 198 L CB -0.434 41.691 42.059 0.111 0.000 0.896 198 L HN 0.465 nan 8.230 nan 0.000 0.432 199 R N 0.976 121.585 120.500 0.181 0.000 2.083 199 R HA -0.169 4.187 4.340 0.028 0.000 0.237 199 R C 2.033 178.405 176.300 0.119 0.000 1.137 199 R CA 1.872 58.060 56.100 0.146 0.000 0.951 199 R CB -0.858 29.552 30.300 0.182 0.000 0.851 199 R HN 0.280 nan 8.270 nan 0.000 0.434 200 I N 0.607 121.292 120.570 0.191 0.000 2.179 200 I HA -0.246 3.941 4.170 0.028 0.000 0.242 200 I C 2.412 178.605 176.117 0.126 0.000 1.088 200 I CA 1.566 62.956 61.300 0.151 0.000 1.357 200 I CB -0.504 37.645 38.000 0.249 0.000 1.051 200 I HN 0.379 nan 8.210 nan 0.000 0.409 201 A N 0.626 123.602 122.820 0.260 0.000 1.933 201 A HA -0.237 4.099 4.320 0.028 0.000 0.218 201 A C 2.499 180.148 177.584 0.109 0.000 1.175 201 A CA 2.181 54.363 52.037 0.241 0.000 0.628 201 A CB -0.916 18.368 19.000 0.472 0.000 0.814 201 A HN 0.544 nan 8.150 nan 0.000 0.444 202 S N -0.508 115.250 115.700 0.097 0.000 2.382 202 S HA -0.123 4.364 4.470 0.028 0.000 0.228 202 S C 1.735 176.175 174.600 -0.265 0.000 1.027 202 S CA 1.590 59.612 58.200 -0.297 0.000 0.991 202 S CB -0.766 62.278 63.200 -0.261 0.000 0.823 202 S HN 0.248 nan 8.310 nan 0.000 0.469 203 V N 1.816 121.598 119.914 -0.219 0.000 2.331 203 V HA -0.002 4.134 4.120 0.028 0.000 0.242 203 V C 2.576 178.507 176.094 -0.271 0.000 1.034 203 V CA 1.229 63.359 62.300 -0.283 0.000 1.027 203 V CB -0.525 31.055 31.823 -0.405 0.000 0.667 203 V HN 0.437 nan 8.190 nan 0.000 0.457 204 I N -0.339 120.060 120.570 -0.285 0.000 2.286 204 I HA -0.126 4.060 4.170 0.028 0.000 0.245 204 I C 2.202 178.105 176.117 -0.357 0.000 1.104 204 I CA 1.750 62.885 61.300 -0.275 0.000 1.397 204 I CB -0.680 37.114 38.000 -0.344 0.000 1.072 204 I HN 0.227 nan 8.210 nan 0.000 0.417 205 I N -0.359 119.963 120.570 -0.412 0.000 2.681 205 I HA -0.107 4.080 4.170 0.028 0.000 0.247 205 I C 2.591 178.596 176.117 -0.188 0.000 1.091 205 I CA 1.113 62.225 61.300 -0.313 0.000 1.442 205 I CB -1.577 36.281 38.000 -0.236 0.000 1.219 205 I HN 0.175 nan 8.210 nan 0.000 0.451 206 H N 0.973 119.867 119.070 -0.294 0.000 2.423 206 H HA -0.146 4.426 4.556 0.028 0.000 0.297 206 H C 1.788 176.898 175.328 -0.362 0.000 1.075 206 H CA 2.105 57.920 56.048 -0.388 0.000 1.342 206 H CB 0.152 29.356 29.762 -0.929 0.000 1.395 206 H HN 0.292 nan 8.280 nan 0.000 0.530 207 D N -0.945 119.241 120.400 -0.356 0.000 2.191 207 D HA -0.092 4.564 4.640 0.028 0.000 0.221 207 D C 2.299 178.420 176.300 -0.298 0.000 1.006 207 D CA 1.666 55.469 54.000 -0.330 0.000 0.910 207 D CB -0.435 40.221 40.800 -0.240 0.000 1.031 207 D HN 0.200 nan 8.370 nan 0.000 0.447 208 V N 1.313 121.094 119.914 -0.222 0.000 2.255 208 V HA -0.078 4.058 4.120 0.028 0.000 0.243 208 V C 2.689 178.623 176.094 -0.267 0.000 1.038 208 V CA 2.013 64.204 62.300 -0.182 0.000 1.008 208 V CB -1.189 30.622 31.823 -0.021 0.000 0.645 208 V HN 0.368 nan 8.190 nan 0.000 0.449 209 A N 0.136 122.786 122.820 -0.283 0.000 1.883 209 A HA -0.280 4.057 4.320 0.028 0.000 0.217 209 A C 2.416 179.693 177.584 -0.510 0.000 1.186 209 A CA 2.240 54.068 52.037 -0.348 0.000 0.624 209 A CB -0.670 18.142 19.000 -0.314 0.000 0.822 209 A HN 0.478 nan 8.150 nan 0.000 0.444 210 R N -0.226 119.915 120.500 -0.598 0.000 2.105 210 R HA -0.146 4.210 4.340 0.028 0.000 0.239 210 R C 1.137 177.023 176.300 -0.690 0.000 1.135 210 R CA 1.699 57.222 56.100 -0.962 0.000 0.967 210 R CB -0.284 29.604 30.300 -0.687 0.000 0.861 210 R HN 0.512 nan 8.270 nan 0.000 0.442 211 N N -0.502 117.920 118.700 -0.464 0.000 2.521 211 N HA -0.030 4.727 4.740 0.028 0.000 0.188 211 N C 0.496 175.838 175.510 -0.280 0.000 1.146 211 N CA 1.013 53.864 53.050 -0.332 0.000 0.893 211 N CB 0.776 39.100 38.487 -0.272 0.000 0.975 211 N HN 0.315 nan 8.380 nan 0.000 0.451 212 G N 0.216 108.826 108.800 -0.316 0.000 4.547 212 G HA2 0.115 4.092 3.960 0.028 0.000 0.301 212 G HA3 0.115 4.092 3.960 0.028 0.000 0.301 212 G C -0.459 174.315 174.900 -0.209 0.000 1.240 212 G CA -0.352 44.605 45.100 -0.237 0.000 0.970 212 G HN -0.083 nan 8.290 nan 0.000 0.574 213 D N -0.329 119.940 120.400 -0.219 0.000 2.837 213 D HA -0.241 4.416 4.640 0.028 0.000 0.230 213 D C 0.362 176.640 176.300 -0.038 0.000 1.152 213 D CA 1.131 55.078 54.000 -0.088 0.000 0.736 213 D CB -1.672 39.134 40.800 0.009 0.000 1.084 213 D HN 0.677 nan 8.370 nan 0.000 0.429 214 Y N -2.831 117.346 120.300 -0.206 0.000 4.490 214 Y HA -0.343 4.224 4.550 0.028 0.000 0.233 214 Y C 0.908 176.368 175.900 -0.734 0.000 1.101 214 Y CA 0.984 58.896 58.100 -0.312 0.000 2.010 214 Y CB -1.535 36.842 38.460 -0.140 0.000 1.622 214 Y HN 0.209 nan 8.280 nan 0.000 0.675 215 R N 0.880 120.981 120.500 -0.665 0.000 2.210 215 R HA 0.408 4.764 4.340 0.028 0.000 0.338 215 R C -0.136 175.798 176.300 -0.610 0.000 1.062 215 R CA -0.511 54.947 56.100 -1.069 0.000 0.902 215 R CB 0.919 31.069 30.300 -0.250 0.000 1.050 215 R HN -0.047 nan 8.270 nan 0.000 0.461 216 V N 4.116 123.507 119.914 -0.872 0.000 2.479 216 V HA -0.042 4.095 4.120 0.028 0.000 0.281 216 V C 0.889 177.063 176.094 0.132 0.000 1.031 216 V CA -0.241 61.913 62.300 -0.243 0.000 1.038 216 V CB 0.576 32.368 31.823 -0.052 0.000 0.981 216 V HN 0.693 nan 8.190 nan 0.000 0.478 217 N N 4.388 123.094 118.700 0.010 0.000 2.458 217 N HA 0.125 4.881 4.740 0.028 0.000 0.270 217 N C 0.669 176.142 175.510 -0.062 0.000 1.102 217 N CA -0.163 52.849 53.050 -0.063 0.000 0.967 217 N CB 1.246 39.466 38.487 -0.446 0.000 1.078 217 N HN 0.730 nan 8.380 nan 0.000 0.471 218 E N 1.706 121.818 120.200 -0.146 0.000 2.307 218 E HA 0.034 4.400 4.350 0.028 0.000 0.195 218 E C -0.308 176.111 176.600 -0.303 0.000 0.975 218 E CA 0.323 56.638 56.400 -0.141 0.000 0.878 218 E CB 0.347 29.908 29.700 -0.232 0.000 0.845 218 E HN 0.605 nan 8.360 nan 0.000 0.488 219 H N -0.041 118.882 119.070 -0.246 0.000 2.504 219 H HA 0.361 4.934 4.556 0.028 0.000 0.322 219 H C -0.751 174.155 175.328 -0.704 0.000 1.055 219 H CA -0.276 55.535 56.048 -0.395 0.000 1.231 219 H CB 0.254 29.890 29.762 -0.209 0.000 1.417 219 H HN -0.093 nan 8.280 nan 0.000 0.472 220 F N 1.019 120.646 119.950 -0.538 0.000 2.603 220 F HA 0.155 4.698 4.527 0.027 0.000 0.317 220 F C 0.520 175.994 175.800 -0.543 0.000 1.066 220 F CA -1.111 56.610 58.000 -0.465 0.000 0.941 220 F CB 1.360 40.022 39.000 -0.563 0.000 1.291 220 F HN 0.445 nan 8.300 nan 0.000 0.472 221 D N -0.676 119.640 120.400 -0.141 0.000 2.447 221 D HA 0.165 4.821 4.640 0.028 0.000 0.265 221 D C 0.752 176.873 176.300 -0.298 0.000 1.250 221 D CA -0.443 53.461 54.000 -0.161 0.000 1.046 221 D CB 0.233 40.999 40.800 -0.057 0.000 1.095 221 D HN 0.314 nan 8.370 nan 0.000 0.555 222 S N -1.148 114.424 115.700 -0.214 0.000 2.474 222 S HA -0.102 4.384 4.470 0.028 0.000 0.235 222 S C 1.101 175.593 174.600 -0.180 0.000 0.997 222 S CA 0.561 58.616 58.200 -0.242 0.000 0.949 222 S CB -0.202 62.918 63.200 -0.132 0.000 0.766 222 S HN 0.431 nan 8.310 nan 0.000 0.517 223 Q N -0.835 118.909 119.800 -0.093 0.000 2.246 223 Q HA 0.138 4.494 4.340 0.028 0.000 0.202 223 Q C -0.472 175.624 176.000 0.160 0.000 0.883 223 Q CA -0.179 55.648 55.803 0.040 0.000 0.952 223 Q CB -0.561 28.198 28.738 0.036 0.000 1.078 223 Q HN 0.631 nan 8.270 nan 0.000 0.493 224 W N 1.435 122.709 121.300 -0.042 0.000 4.435 224 W HA -0.215 4.462 4.660 0.028 0.000 0.351 224 W C -0.509 176.094 176.519 0.139 0.000 1.319 224 W CA 0.097 57.407 57.345 -0.058 0.000 0.791 224 W CB -2.220 27.095 29.460 -0.242 0.000 2.419 224 W HN 0.083 nan 8.180 nan 0.000 1.406 225 N N 1.142 119.986 118.700 0.242 0.000 2.434 225 N HA 0.285 5.041 4.740 0.028 0.000 0.272 225 N C -2.199 173.387 175.510 0.127 0.000 1.040 225 N CA -1.401 51.756 53.050 0.179 0.000 0.956 225 N CB 0.910 39.434 38.487 0.061 0.000 1.108 225 N HN -0.298 nan 8.380 nan 0.000 0.481 226 P HA 0.061 nan 4.420 nan 0.000 0.264 226 P C -0.217 176.954 177.300 -0.216 0.000 1.183 226 P CA 0.402 63.273 63.100 -0.381 0.000 0.763 226 P CB 0.479 31.921 31.700 -0.430 0.000 0.807 227 I N 4.223 124.679 120.570 -0.191 0.000 2.361 227 I HA 0.221 4.407 4.170 0.028 0.000 0.282 227 I C 1.559 177.727 176.117 0.085 0.000 1.075 227 I CA -0.584 60.719 61.300 0.005 0.000 1.205 227 I CB 0.799 38.879 38.000 0.133 0.000 1.406 227 I HN 0.234 nan 8.210 nan 0.000 0.481 228 R N 2.851 123.359 120.500 0.013 0.000 2.120 228 R HA -0.125 4.232 4.340 0.028 0.000 0.234 228 R C 0.986 177.543 176.300 0.428 0.000 1.123 228 R CA 1.144 57.290 56.100 0.077 0.000 0.975 228 R CB -0.248 29.947 30.300 -0.176 0.000 0.866 228 R HN 0.699 nan 8.270 nan 0.000 0.446 229 D N -1.631 118.987 120.400 0.364 0.000 2.388 229 D HA -0.099 4.557 4.640 0.028 0.000 0.221 229 D C 0.131 176.682 176.300 0.420 0.000 1.133 229 D CA -0.599 53.691 54.000 0.482 0.000 0.831 229 D CB -0.831 40.154 40.800 0.309 0.000 0.962 229 D HN 0.069 nan 8.370 nan 0.000 0.502 230 Y N 2.113 122.566 120.300 0.256 0.000 2.717 230 Y HA 0.061 4.628 4.550 0.028 0.000 0.330 230 Y C 0.697 176.654 175.900 0.095 0.000 1.217 230 Y CA 0.586 58.744 58.100 0.096 0.000 1.506 230 Y CB 0.182 38.621 38.460 -0.034 0.000 1.268 230 Y HN -0.092 nan 8.280 nan 0.000 0.561 231 N N 2.992 121.386 118.700 -0.511 0.000 2.714 231 N HA -0.302 4.454 4.740 0.028 0.000 0.250 231 N C 1.068 176.590 175.510 0.019 0.000 1.117 231 N CA 1.368 54.251 53.050 -0.277 0.000 0.719 231 N CB -0.812 37.544 38.487 -0.219 0.000 1.081 231 N HN 0.816 nan 8.380 nan 0.000 0.557 232 K N 0.429 120.848 120.400 0.031 0.000 2.152 232 K HA -0.177 4.160 4.320 0.028 0.000 0.206 232 K C 0.918 177.390 176.600 -0.214 0.000 1.048 232 K CA 1.947 58.101 56.287 -0.222 0.000 0.933 232 K CB -0.012 32.352 32.500 -0.227 0.000 0.721 232 K HN 0.497 nan 8.250 nan 0.000 0.447 233 D N -1.679 118.645 120.400 -0.127 0.000 2.340 233 D HA -0.045 4.612 4.640 0.028 0.000 0.217 233 D C 0.091 176.353 176.300 -0.064 0.000 1.081 233 D CA -0.104 53.837 54.000 -0.099 0.000 0.842 233 D CB 0.194 40.943 40.800 -0.085 0.000 0.934 233 D HN -0.063 nan 8.370 nan 0.000 0.511 234 N N 0.423 119.099 118.700 -0.041 0.000 2.703 234 N HA 0.166 4.923 4.740 0.028 0.000 0.283 234 N C -1.962 173.601 175.510 0.089 0.000 1.851 234 N CA -1.845 51.216 53.050 0.018 0.000 0.826 234 N CB 1.033 39.541 38.487 0.035 0.000 1.239 234 N HN -0.113 nan 8.380 nan 0.000 0.495 235 P HA -0.015 nan 4.420 nan 0.000 0.221 235 P C 0.503 177.941 177.300 0.229 0.000 1.150 235 P CA 0.687 63.888 63.100 0.168 0.000 0.800 235 P CB 0.301 32.054 31.700 0.087 0.000 0.787 236 A N -0.611 122.313 122.820 0.173 0.000 2.532 236 A HA 0.041 4.378 4.320 0.028 0.000 0.273 236 A C 0.781 178.458 177.584 0.153 0.000 1.342 236 A CA -0.364 51.788 52.037 0.191 0.000 0.929 236 A CB -1.432 17.599 19.000 0.051 0.000 1.051 236 A HN 0.156 nan 8.150 nan 0.000 0.521 237 H N 0.859 120.000 119.070 0.119 0.000 2.972 237 H HA 0.080 4.653 4.556 0.027 0.000 0.343 237 H C 1.003 176.372 175.328 0.069 0.000 1.054 237 H CA 0.763 56.852 56.048 0.068 0.000 1.412 237 H CB 0.550 30.380 29.762 0.114 0.000 1.385 237 H HN 0.412 nan 8.280 nan 0.000 0.600 238 R N 3.019 123.345 120.500 -0.289 0.000 2.148 238 R HA -0.091 4.266 4.340 0.028 0.000 0.227 238 R C 0.983 177.091 176.300 -0.320 0.000 1.103 238 R CA 1.497 57.303 56.100 -0.489 0.000 0.983 238 R CB 0.270 29.881 30.300 -1.148 0.000 0.874 238 R HN 0.480 nan 8.270 nan 0.000 0.451 239 F N -1.530 118.649 119.950 0.381 0.000 2.819 239 F HA 0.290 4.833 4.527 0.027 0.000 0.325 239 F C 0.554 176.532 175.800 0.297 0.000 1.041 239 F CA -0.295 57.842 58.000 0.229 0.000 1.184 239 F CB 0.810 39.768 39.000 -0.070 0.000 1.019 239 F HN -0.339 nan 8.300 nan 0.000 0.590 240 R N 0.927 121.714 120.500 0.479 0.000 2.738 240 R HA 0.537 4.893 4.340 0.028 0.000 0.280 240 R C -0.319 176.196 176.300 0.358 0.000 1.456 240 R CA -0.354 55.956 56.100 0.350 0.000 1.612 240 R CB 0.925 31.212 30.300 -0.022 0.000 1.286 240 R HN 0.026 nan 8.270 nan 0.000 0.660 241 A N 0.985 124.049 122.820 0.406 0.000 2.445 241 A HA -0.003 4.334 4.320 0.028 0.000 0.242 241 A C -0.349 177.460 177.584 0.374 0.000 1.075 241 A CA -0.132 52.104 52.037 0.331 0.000 0.777 241 A CB 0.079 19.151 19.000 0.120 0.000 1.013 241 A HN 0.566 nan 8.150 nan 0.000 0.493 242 Y N 2.028 122.442 120.300 0.189 0.000 2.597 242 Y HA 0.362 4.929 4.550 0.028 0.000 0.336 242 Y C 1.145 177.064 175.900 0.031 0.000 1.216 242 Y CA 1.372 59.565 58.100 0.154 0.000 1.463 242 Y CB 0.014 38.510 38.460 0.060 0.000 1.303 242 Y HN 1.772 nan 8.280 nan 0.000 0.576 243 G N 3.247 111.413 108.800 -1.057 0.000 2.512 243 G HA2 -0.117 3.860 3.960 0.028 0.000 0.254 243 G HA3 -0.117 3.860 3.960 0.028 0.000 0.254 243 G C 0.051 174.427 174.900 -0.873 0.000 1.199 243 G CA -0.361 43.887 45.100 -1.421 0.000 0.941 243 G HN 1.466 nan 8.290 nan 0.000 0.569 244 G N -0.601 107.748 108.800 -0.753 0.000 2.367 244 G HA2 0.669 4.645 3.960 0.028 0.000 0.314 244 G HA3 0.669 4.645 3.960 0.028 0.000 0.314 244 G C 0.122 174.930 174.900 -0.153 0.000 1.130 244 G CA 1.133 46.197 45.100 -0.060 0.000 0.864 244 G HN 1.649 nan 8.290 nan 0.000 0.486 245 T N 1.932 116.426 114.554 -0.100 0.000 2.963 245 T HA 0.480 4.846 4.350 0.028 0.000 0.343 245 T C -1.493 172.741 174.700 -0.777 0.000 1.146 245 T CA -1.721 60.124 62.100 -0.424 0.000 1.016 245 T CB 1.757 70.407 68.868 -0.363 0.000 1.046 245 T HN 0.145 nan 8.240 nan 0.000 0.496 246 P HA -0.035 nan 4.420 nan 0.000 0.216 246 P C 1.785 178.564 177.300 -0.869 0.000 1.150 246 P CA 1.204 63.274 63.100 -1.717 0.000 0.843 246 P CB -0.094 30.862 31.700 -1.240 0.000 0.787 247 G N 0.185 108.561 108.800 -0.706 0.000 2.469 247 G HA2 -0.317 3.660 3.960 0.028 0.000 0.219 247 G HA3 -0.317 3.660 3.960 0.028 0.000 0.219 247 G C 1.640 176.578 174.900 0.064 0.000 1.150 247 G CA 1.059 45.819 45.100 -0.566 0.000 0.763 247 G HN 0.355 nan 8.290 nan 0.000 0.561 248 A N 0.167 123.153 122.820 0.277 0.000 1.930 248 A HA 0.030 4.366 4.320 0.028 0.000 0.217 248 A C 2.169 180.099 177.584 0.576 0.000 1.175 248 A CA 1.575 53.902 52.037 0.483 0.000 0.627 248 A CB -0.583 18.735 19.000 0.530 0.000 0.815 248 A HN 0.457 nan 8.150 nan 0.000 0.443 249 W N -0.246 121.211 121.300 0.260 0.000 2.333 249 W HA -0.129 4.547 4.660 0.027 0.000 0.316 249 W C 2.088 178.732 176.519 0.208 0.000 1.215 249 W CA 0.471 57.964 57.345 0.246 0.000 1.278 249 W CB -1.485 28.047 29.460 0.120 0.000 1.154 249 W HN 0.336 nan 8.180 nan 0.000 0.486 250 I N 0.205 120.938 120.570 0.271 0.000 2.394 250 I HA -0.258 3.929 4.170 0.028 0.000 0.251 250 I C 2.529 178.753 176.117 0.178 0.000 1.136 250 I CA 1.659 63.037 61.300 0.131 0.000 1.425 250 I CB -0.306 37.599 38.000 -0.159 0.000 1.079 250 I HN 0.003 nan 8.210 nan 0.000 0.425 251 E N 0.052 120.372 120.200 0.200 0.000 2.051 251 E HA -0.288 4.079 4.350 0.028 0.000 0.192 251 E C 2.057 178.734 176.600 0.129 0.000 0.991 251 E CA 1.719 58.214 56.400 0.157 0.000 0.799 251 E CB -0.287 29.518 29.700 0.175 0.000 0.748 251 E HN 0.526 nan 8.360 nan 0.000 0.449 252 W N 0.482 121.860 121.300 0.129 0.000 2.321 252 W HA -0.166 4.511 4.660 0.027 0.000 0.306 252 W C 2.350 178.922 176.519 0.089 0.000 1.217 252 W CA 1.362 58.772 57.345 0.108 0.000 1.257 252 W CB -0.659 28.896 29.460 0.159 0.000 1.145 252 W HN 0.262 nan 8.180 nan 0.000 0.509 253 G N -0.100 108.915 108.800 0.358 0.000 2.491 253 G HA2 -0.345 3.631 3.960 0.028 0.000 0.218 253 G HA3 -0.345 3.631 3.960 0.028 0.000 0.218 253 G C 1.440 176.391 174.900 0.084 0.000 1.180 253 G CA 1.346 46.566 45.100 0.199 0.000 0.774 253 G HN 0.241 nan 8.290 nan 0.000 0.562 254 R N -0.003 120.535 120.500 0.064 0.000 2.073 254 R HA 0.052 4.408 4.340 0.028 0.000 0.234 254 R C 2.651 178.923 176.300 -0.046 0.000 1.134 254 R CA 1.140 57.212 56.100 -0.047 0.000 0.952 254 R CB -0.398 29.899 30.300 -0.005 0.000 0.850 254 R HN 0.404 nan 8.270 nan 0.000 0.433 255 L N 0.192 121.457 121.223 0.071 0.000 2.079 255 L HA -0.222 4.135 4.340 0.028 0.000 0.210 255 L C 2.625 179.558 176.870 0.104 0.000 1.081 255 L CA 1.502 56.408 54.840 0.110 0.000 0.752 255 L CB -0.339 41.703 42.059 -0.028 0.000 0.896 255 L HN 0.329 nan 8.230 nan 0.000 0.433 256 M N -0.766 118.902 119.600 0.114 0.000 2.229 256 M HA -0.178 4.319 4.480 0.028 0.000 0.264 256 M C 2.154 178.431 176.300 -0.039 0.000 1.063 256 M CA 1.510 56.847 55.300 0.061 0.000 1.114 256 M CB -0.193 32.468 32.600 0.100 0.000 1.387 256 M HN 0.255 nan 8.290 nan 0.000 0.420 257 L N -1.412 119.746 121.223 -0.108 0.000 2.179 257 L HA -0.160 4.197 4.340 0.028 0.000 0.208 257 L C 2.495 179.269 176.870 -0.161 0.000 1.096 257 L CA 0.700 55.416 54.840 -0.205 0.000 0.779 257 L CB -1.053 40.806 42.059 -0.333 0.000 0.922 257 L HN 0.356 nan 8.230 nan 0.000 0.443 258 H N 0.071 119.126 119.070 -0.025 0.000 2.387 258 H HA -0.154 4.418 4.556 0.026 0.000 0.299 258 H C 2.377 177.703 175.328 -0.003 0.000 1.090 258 H CA 1.373 57.418 56.048 -0.005 0.000 1.332 258 H CB -0.073 29.686 29.762 -0.006 0.000 1.386 258 H HN 0.303 nan 8.280 nan 0.000 0.516 259 L N -0.038 121.238 121.223 0.087 0.000 2.017 259 L HA -0.217 4.140 4.340 0.028 0.000 0.208 259 L C 2.676 179.523 176.870 -0.038 0.000 1.073 259 L CA 1.385 56.225 54.840 -0.001 0.000 0.745 259 L CB -0.310 41.730 42.059 -0.033 0.000 0.894 259 L HN 0.300 nan 8.230 nan 0.000 0.432 260 H N -0.555 118.425 119.070 -0.149 0.000 2.289 260 H HA -0.237 4.335 4.556 0.027 0.000 0.296 260 H C 2.078 177.330 175.328 -0.127 0.000 1.091 260 H CA 2.073 58.017 56.048 -0.174 0.000 1.274 260 H CB 0.034 29.680 29.762 -0.194 0.000 1.364 260 H HN 0.409 nan 8.280 nan 0.000 0.490 261 A N 0.616 123.509 122.820 0.121 0.000 1.969 261 A HA -0.030 4.307 4.320 0.028 0.000 0.218 261 A C 2.560 180.150 177.584 0.010 0.000 1.169 261 A CA 1.415 53.495 52.037 0.072 0.000 0.635 261 A CB -1.152 17.893 19.000 0.075 0.000 0.810 261 A HN 0.654 nan 8.150 nan 0.000 0.445 262 A N -0.170 122.665 122.820 0.026 0.000 1.930 262 A HA 0.009 4.345 4.320 0.028 0.000 0.217 262 A C 2.141 179.711 177.584 -0.024 0.000 1.175 262 A CA 1.375 53.444 52.037 0.053 0.000 0.627 262 A CB -0.543 18.490 19.000 0.055 0.000 0.815 262 A HN 0.466 nan 8.150 nan 0.000 0.443 263 L N -0.639 120.516 121.223 -0.114 0.000 2.017 263 L HA -0.213 4.143 4.340 0.028 0.000 0.208 263 L C 2.581 179.352 176.870 -0.164 0.000 1.073 263 L CA 1.711 56.460 54.840 -0.152 0.000 0.745 263 L CB -0.690 41.239 42.059 -0.216 0.000 0.894 263 L HN 0.452 nan 8.230 nan 0.000 0.432 264 E N 0.218 120.292 120.200 -0.211 0.000 2.118 264 E HA -0.247 4.119 4.350 0.028 0.000 0.195 264 E C 2.205 178.639 176.600 -0.277 0.000 0.992 264 E CA 1.192 57.459 56.400 -0.223 0.000 0.804 264 E CB -0.202 29.387 29.700 -0.185 0.000 0.741 264 E HN 0.522 nan 8.360 nan 0.000 0.458 265 A N 1.804 124.505 122.820 -0.199 0.000 2.121 265 A HA -0.141 4.195 4.320 0.028 0.000 0.218 265 A C 1.861 179.294 177.584 -0.252 0.000 1.154 265 A CA 0.861 52.763 52.037 -0.225 0.000 0.679 265 A CB -0.375 18.589 19.000 -0.060 0.000 0.795 265 A HN 0.207 nan 8.150 nan 0.000 0.458 266 R N -2.491 117.925 120.500 -0.139 0.000 2.609 266 R HA 0.399 4.755 4.340 0.028 0.000 0.326 266 R C -0.570 175.811 176.300 0.135 0.000 1.090 266 R CA -0.351 55.755 56.100 0.009 0.000 1.072 266 R CB -0.800 29.518 30.300 0.029 0.000 1.330 266 R HN 0.130 nan 8.270 nan 0.000 0.572 267 F N 0.422 120.353 119.950 -0.031 0.000 3.074 267 F HA -0.269 4.274 4.527 0.026 0.000 0.289 267 F C 0.062 175.833 175.800 -0.048 0.000 0.863 267 F CA 1.188 59.167 58.000 -0.035 0.000 1.121 267 F CB -1.345 37.640 39.000 -0.025 0.000 1.169 267 F HN 0.450 nan 8.300 nan 0.000 0.570 268 E N 0.212 120.426 120.200 0.023 0.000 2.183 268 E HA 0.400 4.767 4.350 0.028 0.000 0.271 268 E C -0.153 176.393 176.600 -0.089 0.000 0.919 268 E CA -0.590 55.798 56.400 -0.020 0.000 0.781 268 E CB 1.353 31.029 29.700 -0.039 0.000 1.140 268 E HN 0.070 nan 8.360 nan 0.000 0.402 269 T N 6.182 120.689 114.554 -0.078 0.000 2.752 269 T HA 0.210 4.576 4.350 0.028 0.000 0.295 269 T C -2.282 172.313 174.700 -0.176 0.000 0.923 269 T CA -1.084 60.944 62.100 -0.119 0.000 1.112 269 T CB 0.587 69.414 68.868 -0.068 0.000 0.884 269 T HN 0.349 nan 8.240 nan 0.000 0.525 270 P HA 0.255 nan 4.420 nan 0.000 0.272 270 P C -2.359 174.786 177.300 -0.258 0.000 1.223 270 P CA -1.569 61.319 63.100 -0.353 0.000 0.784 270 P CB -0.408 30.891 31.700 -0.669 0.000 0.923 271 P HA 0.014 nan 4.420 nan 0.000 0.268 271 P C 0.332 177.479 177.300 -0.255 0.000 1.205 271 P CA 0.053 63.023 63.100 -0.217 0.000 0.771 271 P CB 0.516 32.050 31.700 -0.277 0.000 0.858 272 A N 4.173 126.954 122.820 -0.066 0.000 2.070 272 A HA -0.130 4.206 4.320 0.028 0.000 0.220 272 A C 1.871 179.471 177.584 0.026 0.000 1.159 272 A CA 0.920 52.957 52.037 -0.001 0.000 0.656 272 A CB -1.330 17.707 19.000 0.062 0.000 0.800 272 A HN 0.834 nan 8.150 nan 0.000 0.453 273 W N -0.093 121.189 121.300 -0.030 0.000 2.465 273 W HA -0.035 4.643 4.660 0.030 0.000 0.268 273 W C 1.129 177.665 176.519 0.029 0.000 1.242 273 W CA 0.628 57.963 57.345 -0.018 0.000 1.248 273 W CB -1.040 28.254 29.460 -0.277 0.000 1.118 273 W HN 0.250 nan 8.180 nan 0.000 0.587 274 L N 0.863 121.781 121.223 -0.509 0.000 2.017 274 L HA -0.249 4.108 4.340 0.028 0.000 0.208 274 L C 2.788 179.591 176.870 -0.112 0.000 1.073 274 L CA 1.332 55.929 54.840 -0.406 0.000 0.745 274 L CB -1.145 40.619 42.059 -0.491 0.000 0.894 274 L HN 0.017 nan 8.230 nan 0.000 0.432 275 L N -0.252 120.913 121.223 -0.097 0.000 2.072 275 L HA -0.140 4.217 4.340 0.028 0.000 0.205 275 L C 2.379 179.231 176.870 -0.031 0.000 1.079 275 L CA 1.624 56.391 54.840 -0.123 0.000 0.752 275 L CB -0.467 41.487 42.059 -0.176 0.000 0.906 275 L HN 0.188 nan 8.230 nan 0.000 0.436 276 E N -0.334 119.898 120.200 0.053 0.000 2.038 276 E HA -0.245 4.121 4.350 0.028 0.000 0.195 276 E C 1.732 178.395 176.600 0.105 0.000 1.000 276 E CA 1.628 58.094 56.400 0.111 0.000 0.803 276 E CB -0.192 29.629 29.700 0.202 0.000 0.750 276 E HN 0.539 nan 8.360 nan 0.000 0.448 277 D N 0.138 120.668 120.400 0.215 0.000 2.178 277 D HA -0.076 4.580 4.640 0.028 0.000 0.202 277 D C 1.807 178.118 176.300 0.018 0.000 0.974 277 D CA 1.095 55.240 54.000 0.242 0.000 0.841 277 D CB -0.245 40.878 40.800 0.538 0.000 0.953 277 D HN 0.171 nan 8.370 nan 0.000 0.478 278 A N 1.127 123.967 122.820 0.033 0.000 1.902 278 A HA -0.204 4.132 4.320 0.028 0.000 0.217 278 A C 2.061 179.626 177.584 -0.032 0.000 1.181 278 A CA 1.385 53.421 52.037 -0.000 0.000 0.623 278 A CB -0.346 18.618 19.000 -0.061 0.000 0.818 278 A HN 0.124 nan 8.150 nan 0.000 0.443 279 K N -0.721 119.651 120.400 -0.045 0.000 2.032 279 K HA -0.109 4.228 4.320 0.028 0.000 0.209 279 K C 2.148 178.806 176.600 0.097 0.000 1.048 279 K CA 1.180 57.512 56.287 0.076 0.000 0.927 279 K CB -0.514 32.062 32.500 0.126 0.000 0.712 279 K HN 0.466 nan 8.250 nan 0.000 0.441 280 G N 1.392 110.015 108.800 -0.295 0.000 2.446 280 G HA2 -0.244 3.732 3.960 0.028 0.000 0.217 280 G HA3 -0.244 3.732 3.960 0.028 0.000 0.217 280 G C 1.489 176.047 174.900 -0.571 0.000 1.168 280 G CA 0.766 45.329 45.100 -0.895 0.000 0.771 280 G HN 0.097 nan 8.290 nan 0.000 0.551 281 L N -0.992 120.032 121.223 -0.332 0.000 2.056 281 L HA 0.054 4.411 4.340 0.028 0.000 0.207 281 L C 2.533 179.510 176.870 0.179 0.000 1.078 281 L CA 0.929 55.810 54.840 0.068 0.000 0.749 281 L CB -0.439 41.730 42.059 0.183 0.000 0.901 281 L HN 0.243 nan 8.230 nan 0.000 0.433 282 F N 0.219 120.152 119.950 -0.028 0.000 2.069 282 F HA -0.291 4.253 4.527 0.028 0.000 0.298 282 F C 2.833 178.570 175.800 -0.104 0.000 1.113 282 F CA 1.825 59.769 58.000 -0.095 0.000 1.214 282 F CB -0.255 38.619 39.000 -0.210 0.000 0.978 282 F HN 0.124 nan 8.300 nan 0.000 0.474 283 H N -0.296 118.965 119.070 0.317 0.000 2.423 283 H HA -0.011 4.561 4.556 0.027 0.000 0.297 283 H C 2.353 177.773 175.328 0.153 0.000 1.075 283 H CA 1.123 57.301 56.048 0.217 0.000 1.342 283 H CB -0.809 29.095 29.762 0.237 0.000 1.395 283 H HN 0.427 nan 8.280 nan 0.000 0.530 284 A N 0.789 123.774 122.820 0.274 0.000 1.902 284 A HA -0.167 4.169 4.320 0.028 0.000 0.217 284 A C 2.602 180.444 177.584 0.430 0.000 1.181 284 A CA 2.088 54.331 52.037 0.343 0.000 0.623 284 A CB -0.881 18.309 19.000 0.315 0.000 0.818 284 A HN 0.368 nan 8.150 nan 0.000 0.443 285 T N 0.288 115.036 114.554 0.323 0.000 2.746 285 T HA -0.101 4.265 4.350 0.028 0.000 0.267 285 T C 1.799 176.567 174.700 0.112 0.000 1.039 285 T CA 1.569 63.731 62.100 0.104 0.000 1.142 285 T CB -0.394 68.359 68.868 -0.191 0.000 0.866 285 T HN 0.434 nan 8.240 nan 0.000 0.444 286 I N 0.558 121.142 120.570 0.024 0.000 2.202 286 I HA -0.146 4.041 4.170 0.028 0.000 0.242 286 I C 2.833 179.059 176.117 0.181 0.000 1.091 286 I CA 1.126 62.463 61.300 0.061 0.000 1.368 286 I CB -0.380 37.444 38.000 -0.294 0.000 1.058 286 I HN 0.131 nan 8.210 nan 0.000 0.410 287 R N 1.060 121.675 120.500 0.191 0.000 2.115 287 R HA -0.253 4.103 4.340 0.028 0.000 0.239 287 R C 1.730 178.145 176.300 0.190 0.000 1.133 287 R CA 2.601 58.826 56.100 0.208 0.000 0.935 287 R CB -0.253 30.182 30.300 0.225 0.000 0.853 287 R HN 0.335 nan 8.270 nan 0.000 0.433 288 D N -1.201 119.324 120.400 0.210 0.000 2.216 288 D HA 0.022 4.678 4.640 0.028 0.000 0.208 288 D C 1.268 177.617 176.300 0.081 0.000 0.960 288 D CA 1.377 55.474 54.000 0.162 0.000 0.861 288 D CB 0.208 41.152 40.800 0.240 0.000 0.985 288 D HN 0.423 nan 8.370 nan 0.000 0.493 289 A N -0.550 122.327 122.820 0.095 0.000 2.259 289 A HA 0.054 4.391 4.320 0.028 0.000 0.213 289 A C 0.513 178.152 177.584 0.092 0.000 1.209 289 A CA -0.445 51.636 52.037 0.074 0.000 0.910 289 A CB -0.110 18.896 19.000 0.010 0.000 0.946 289 A HN 0.254 nan 8.150 nan 0.000 0.497 290 W N 1.092 122.313 121.300 -0.132 0.000 2.345 290 W HA 0.387 5.064 4.660 0.029 0.000 0.308 290 W C 0.416 176.804 176.519 -0.219 0.000 1.273 290 W CA -0.094 56.974 57.345 -0.462 0.000 1.243 290 W CB 0.279 29.454 29.460 -0.476 0.000 1.260 290 W HN 0.712 nan 8.180 nan 0.000 0.509 291 A N 6.411 128.552 122.820 -1.132 0.000 2.511 291 A HA -0.232 4.104 4.320 0.028 0.000 0.297 291 A C -1.717 175.662 177.584 -0.342 0.000 1.476 291 A CA 0.894 52.434 52.037 -0.829 0.000 0.757 291 A CB -1.646 16.781 19.000 -0.955 0.000 1.072 291 A HN 0.585 nan 8.150 nan 0.000 0.413 292 P HA 0.139 nan 4.420 nan 0.000 0.255 292 P C 0.145 177.391 177.300 -0.089 0.000 1.248 292 P CA 1.264 64.301 63.100 -0.105 0.000 0.807 292 P CB 0.218 31.877 31.700 -0.067 0.000 1.150 293 D N -2.248 118.076 120.400 -0.126 0.000 2.636 293 D HA 0.251 4.908 4.640 0.028 0.000 0.270 293 D C 1.115 177.357 176.300 -0.097 0.000 1.430 293 D CA -0.234 53.709 54.000 -0.095 0.000 0.796 293 D CB -0.343 40.401 40.800 -0.095 0.000 1.117 293 D HN 0.123 nan 8.370 nan 0.000 0.480 294 G N -0.800 107.938 108.800 -0.105 0.000 2.176 294 G HA2 0.150 4.127 3.960 0.028 0.000 0.232 294 G HA3 0.150 4.127 3.960 0.028 0.000 0.232 294 G C 0.278 175.117 174.900 -0.102 0.000 0.986 294 G CA -0.018 45.031 45.100 -0.084 0.000 0.643 294 G HN 1.050 nan 8.290 nan 0.000 0.522 295 A N -0.478 122.246 122.820 -0.161 0.000 2.539 295 A HA 0.696 5.033 4.320 0.028 0.000 0.296 295 A C -0.540 176.858 177.584 -0.309 0.000 1.073 295 A CA -0.256 51.675 52.037 -0.177 0.000 0.700 295 A CB 1.196 20.094 19.000 -0.169 0.000 1.296 295 A HN 0.085 nan 8.150 nan 0.000 0.405 296 D N 0.018 120.254 120.400 -0.272 0.000 2.362 296 D HA 0.501 5.157 4.640 0.028 0.000 0.238 296 D C 0.750 176.614 176.300 -0.726 0.000 1.212 296 D CA 1.977 55.659 54.000 -0.530 0.000 0.902 296 D CB 0.834 41.633 40.800 -0.002 0.000 1.180 296 D HN 1.514 nan 8.370 nan 0.000 0.445 297 G N -0.668 107.174 108.800 -1.597 0.000 2.515 297 G HA2 -0.049 3.928 3.960 0.028 0.000 0.686 297 G HA3 -0.049 3.928 3.960 0.028 0.000 0.686 297 G C -1.243 173.072 174.900 -0.976 0.000 1.274 297 G CA -1.043 43.361 45.100 -1.160 0.000 0.874 297 G HN 0.253 nan 8.290 nan 0.000 0.631 298 F N 0.965 120.688 119.950 -0.379 0.000 2.405 298 F HA 0.503 5.046 4.527 0.027 0.000 0.355 298 F C 1.457 177.100 175.800 -0.261 0.000 1.121 298 F CA -0.231 57.605 58.000 -0.273 0.000 1.112 298 F CB 1.637 40.451 39.000 -0.310 0.000 1.126 298 F HN 0.581 nan 8.300 nan 0.000 0.481 299 V N 1.976 121.862 119.914 -0.047 0.000 3.237 299 V HA -0.073 4.063 4.120 0.028 0.000 0.305 299 V C 0.580 176.644 176.094 -0.050 0.000 1.096 299 V CA -0.236 62.031 62.300 -0.056 0.000 1.130 299 V CB 0.420 32.199 31.823 -0.073 0.000 1.048 299 V HN 0.830 nan 8.190 nan 0.000 0.484 300 Y N 1.986 122.194 120.300 -0.152 0.000 2.269 300 Y HA 0.214 4.781 4.550 0.027 0.000 0.294 300 Y C 1.409 177.209 175.900 -0.166 0.000 1.120 300 Y CA 0.856 58.856 58.100 -0.167 0.000 1.159 300 Y CB 0.038 38.452 38.460 -0.076 0.000 1.024 300 Y HN 1.040 nan 8.280 nan 0.000 0.532 301 S N -0.301 115.297 115.700 -0.170 0.000 2.579 301 S HA 0.695 5.182 4.470 0.028 0.000 0.272 301 S C -1.119 173.384 174.600 -0.162 0.000 1.141 301 S CA -0.243 57.801 58.200 -0.259 0.000 0.843 301 S CB 1.738 64.825 63.200 -0.188 0.000 1.122 301 S HN 0.512 nan 8.310 nan 0.000 0.468 302 V N -0.970 118.824 119.914 -0.200 0.000 3.040 302 V HA 0.846 4.982 4.120 0.028 0.000 0.312 302 V C -0.779 175.185 176.094 -0.217 0.000 1.115 302 V CA -1.002 61.221 62.300 -0.129 0.000 0.998 302 V CB 1.458 33.239 31.823 -0.070 0.000 1.042 302 V HN 1.086 nan 8.190 nan 0.000 0.433 303 D N 0.931 121.252 120.400 -0.132 0.000 2.447 303 D HA 0.199 4.856 4.640 0.028 0.000 0.265 303 D C 0.469 176.609 176.300 -0.267 0.000 1.250 303 D CA -0.690 53.167 54.000 -0.238 0.000 1.046 303 D CB 0.379 41.209 40.800 0.049 0.000 1.095 303 D HN 0.715 nan 8.370 nan 0.000 0.555 304 W N -1.055 120.296 121.300 0.084 0.000 2.961 304 W HA 0.065 4.741 4.660 0.027 0.000 0.240 304 W C 0.707 177.262 176.519 0.059 0.000 1.305 304 W CA 0.332 57.707 57.345 0.050 0.000 1.465 304 W CB -0.024 29.443 29.460 0.011 0.000 1.135 304 W HN 0.439 nan 8.180 nan 0.000 0.688 305 D N -1.693 118.837 120.400 0.217 0.000 2.395 305 D HA 0.198 4.855 4.640 0.028 0.000 0.213 305 D C 1.772 178.156 176.300 0.139 0.000 1.110 305 D CA 0.343 54.441 54.000 0.163 0.000 0.835 305 D CB -0.141 40.736 40.800 0.130 0.000 0.965 305 D HN 0.068 nan 8.370 nan 0.000 0.505 306 G N 0.625 109.512 108.800 0.145 0.000 2.176 306 G HA2 -0.332 3.645 3.960 0.028 0.000 0.253 306 G HA3 -0.332 3.645 3.960 0.028 0.000 0.253 306 G C 0.209 175.161 174.900 0.087 0.000 0.979 306 G CA 0.164 45.354 45.100 0.150 0.000 0.641 306 G HN 0.579 nan 8.290 nan 0.000 0.530 307 K N 1.467 121.905 120.400 0.063 0.000 2.368 307 K HA 0.416 4.752 4.320 0.028 0.000 0.282 307 K C -2.196 174.412 176.600 0.013 0.000 1.035 307 K CA -1.719 54.591 56.287 0.038 0.000 0.973 307 K CB 0.764 33.289 32.500 0.042 0.000 0.957 307 K HN 0.038 nan 8.250 nan 0.000 0.474 308 P HA -0.025 nan 4.420 nan 0.000 0.267 308 P C -0.108 177.191 177.300 -0.003 0.000 1.200 308 P CA 0.258 63.346 63.100 -0.019 0.000 0.772 308 P CB 0.636 32.317 31.700 -0.031 0.000 0.855 309 I N 0.821 121.395 120.570 0.006 0.000 3.818 309 I HA 0.058 4.245 4.170 0.028 0.000 0.242 309 I C 0.121 176.261 176.117 0.038 0.000 1.111 309 I CA 0.170 61.489 61.300 0.032 0.000 1.576 309 I CB -0.019 38.030 38.000 0.082 0.000 1.572 309 I HN -0.048 nan 8.210 nan 0.000 0.450 310 V N 3.021 122.980 119.914 0.075 0.000 2.368 310 V HA 0.212 4.348 4.120 0.028 0.000 0.266 310 V C 0.913 177.052 176.094 0.075 0.000 1.045 310 V CA -0.027 62.337 62.300 0.106 0.000 0.899 310 V CB 0.709 32.683 31.823 0.251 0.000 1.006 310 V HN 0.310 nan 8.190 nan 0.000 0.470 311 R N 1.630 122.142 120.500 0.020 0.000 2.300 311 R HA 0.120 4.476 4.340 0.028 0.000 0.199 311 R C 0.248 176.531 176.300 -0.028 0.000 0.920 311 R CA -0.171 55.919 56.100 -0.018 0.000 1.046 311 R CB 0.286 30.561 30.300 -0.041 0.000 0.984 311 R HN 0.634 nan 8.270 nan 0.000 0.493 312 E N 1.329 121.521 120.200 -0.013 0.000 2.442 312 E HA -0.044 4.323 4.350 0.028 0.000 0.262 312 E C -0.403 176.181 176.600 -0.025 0.000 1.004 312 E CA 0.518 56.896 56.400 -0.035 0.000 0.928 312 E CB 0.422 30.088 29.700 -0.057 0.000 0.937 312 E HN -0.162 nan 8.360 nan 0.000 0.446 313 R N 1.889 122.370 120.500 -0.031 0.000 2.296 313 R HA 0.247 4.603 4.340 0.028 0.000 0.327 313 R C -0.850 175.451 176.300 0.001 0.000 1.137 313 R CA -0.323 55.770 56.100 -0.012 0.000 1.020 313 R CB 0.337 30.656 30.300 0.031 0.000 1.110 313 R HN 0.218 nan 8.270 nan 0.000 0.499 314 V N 3.195 123.078 119.914 -0.052 0.000 2.881 314 V HA 0.148 4.285 4.120 0.028 0.000 0.303 314 V C 1.917 177.948 176.094 -0.105 0.000 1.070 314 V CA -0.370 61.889 62.300 -0.069 0.000 1.074 314 V CB 1.439 33.198 31.823 -0.108 0.000 1.012 314 V HN 0.732 nan 8.190 nan 0.000 0.482 315 R N 2.399 122.884 120.500 -0.026 0.000 2.066 315 R HA -0.126 4.231 4.340 0.028 0.000 0.232 315 R C 2.235 178.487 176.300 -0.079 0.000 1.131 315 R CA 2.329 58.454 56.100 0.042 0.000 0.955 315 R CB -0.153 30.207 30.300 0.101 0.000 0.851 315 R HN 0.958 nan 8.270 nan 0.000 0.432 316 W N 0.513 121.694 121.300 -0.199 0.000 2.402 316 W HA 0.033 4.709 4.660 0.027 0.000 0.286 316 W C -1.385 174.965 176.519 -0.282 0.000 1.221 316 W CA 0.277 57.388 57.345 -0.389 0.000 1.257 316 W CB -1.879 27.060 29.460 -0.869 0.000 1.120 316 W HN 0.081 nan 8.180 nan 0.000 0.551 317 P HA -0.205 nan 4.420 nan 0.000 0.215 317 P C 2.117 179.046 177.300 -0.619 0.000 1.157 317 P CA 2.194 64.743 63.100 -0.919 0.000 0.868 317 P CB -0.356 30.747 31.700 -0.994 0.000 0.788 318 I N -1.136 119.206 120.570 -0.381 0.000 2.439 318 I HA -0.157 4.030 4.170 0.028 0.000 0.251 318 I C 1.782 177.773 176.117 -0.210 0.000 1.139 318 I CA 1.009 62.137 61.300 -0.286 0.000 1.438 318 I CB -0.073 37.910 38.000 -0.028 0.000 1.085 318 I HN -0.222 nan 8.210 nan 0.000 0.427 319 V N 1.217 121.069 119.914 -0.102 0.000 2.343 319 V HA -0.249 3.888 4.120 0.028 0.000 0.247 319 V C 2.475 178.587 176.094 0.030 0.000 1.051 319 V CA 1.791 64.063 62.300 -0.047 0.000 1.036 319 V CB -0.698 31.074 31.823 -0.086 0.000 0.654 319 V HN 0.432 nan 8.190 nan 0.000 0.451 320 E N 0.269 120.487 120.200 0.029 0.000 2.106 320 E HA -0.152 4.214 4.350 0.028 0.000 0.192 320 E C 2.381 178.992 176.600 0.018 0.000 0.984 320 E CA 1.413 57.877 56.400 0.107 0.000 0.806 320 E CB -0.582 29.233 29.700 0.191 0.000 0.750 320 E HN 0.567 nan 8.360 nan 0.000 0.458 321 A N 1.133 123.815 122.820 -0.230 0.000 1.908 321 A HA -0.212 4.125 4.320 0.028 0.000 0.218 321 A C 2.304 180.032 177.584 0.239 0.000 1.181 321 A CA 1.958 53.804 52.037 -0.318 0.000 0.627 321 A CB -0.569 17.723 19.000 -1.180 0.000 0.818 321 A HN 0.186 nan 8.150 nan 0.000 0.445 322 M N -0.605 119.168 119.600 0.289 0.000 2.117 322 M HA -0.072 4.425 4.480 0.028 0.000 0.262 322 M C 2.314 179.013 176.300 0.665 0.000 1.065 322 M CA 1.463 57.153 55.300 0.649 0.000 1.114 322 M CB -0.627 32.180 32.600 0.345 0.000 1.361 322 M HN 0.481 nan 8.290 nan 0.000 0.408 323 G N -0.395 108.663 108.800 0.431 0.000 2.440 323 G HA2 -0.200 3.777 3.960 0.028 0.000 0.218 323 G HA3 -0.200 3.777 3.960 0.028 0.000 0.218 323 G C 1.496 176.590 174.900 0.325 0.000 1.154 323 G CA 1.604 46.928 45.100 0.374 0.000 0.767 323 G HN 0.410 nan 8.290 nan 0.000 0.552 324 T N 1.557 116.287 114.554 0.293 0.000 2.857 324 T HA 0.128 4.494 4.350 0.028 0.000 0.266 324 T C 2.812 177.621 174.700 0.181 0.000 1.048 324 T CA 1.233 63.459 62.100 0.210 0.000 1.139 324 T CB -0.306 68.720 68.868 0.263 0.000 0.874 324 T HN 0.373 nan 8.240 nan 0.000 0.455 325 A N 1.011 124.124 122.820 0.490 0.000 1.883 325 A HA -0.161 4.176 4.320 0.028 0.000 0.217 325 A C 2.091 179.811 177.584 0.226 0.000 1.186 325 A CA 1.805 54.107 52.037 0.442 0.000 0.624 325 A CB -1.101 18.426 19.000 0.879 0.000 0.822 325 A HN 0.590 nan 8.150 nan 0.000 0.444 326 Y N 0.620 120.976 120.300 0.093 0.000 2.145 326 Y HA -0.093 4.471 4.550 0.024 0.000 0.286 326 Y C 2.652 178.350 175.900 -0.336 0.000 1.145 326 Y CA 1.387 59.230 58.100 -0.429 0.000 1.148 326 Y CB -0.719 37.514 38.460 -0.380 0.000 0.981 326 Y HN 0.300 nan 8.280 nan 0.000 0.507 327 A N 0.360 122.979 122.820 -0.336 0.000 1.908 327 A HA -0.173 4.164 4.320 0.028 0.000 0.218 327 A C 2.344 179.607 177.584 -0.535 0.000 1.181 327 A CA 1.952 53.703 52.037 -0.478 0.000 0.627 327 A CB -1.172 17.635 19.000 -0.321 0.000 0.818 327 A HN 0.580 nan 8.150 nan 0.000 0.445 328 L N -2.346 118.540 121.223 -0.561 0.000 2.109 328 L HA -0.145 4.211 4.340 0.028 0.000 0.207 328 L C 2.552 179.051 176.870 -0.618 0.000 1.086 328 L CA 1.539 55.900 54.840 -0.798 0.000 0.760 328 L CB -0.537 40.605 42.059 -1.527 0.000 0.910 328 L HN 0.610 nan 8.230 nan 0.000 0.437 329 Y N 0.715 120.718 120.300 -0.495 0.000 2.165 329 Y HA -0.302 4.262 4.550 0.024 0.000 0.286 329 Y C 2.574 178.282 175.900 -0.321 0.000 1.155 329 Y CA 2.182 60.166 58.100 -0.194 0.000 1.164 329 Y CB -0.468 37.956 38.460 -0.060 0.000 0.978 329 Y HN 0.050 nan 8.280 nan 0.000 0.513 330 T N 1.123 115.346 114.554 -0.551 0.000 2.788 330 T HA -0.162 4.205 4.350 0.028 0.000 0.268 330 T C 1.899 176.331 174.700 -0.446 0.000 1.044 330 T CA 1.810 63.573 62.100 -0.562 0.000 1.139 330 T CB -0.359 68.085 68.868 -0.706 0.000 0.867 330 T HN 0.333 nan 8.240 nan 0.000 0.454 331 L N 0.800 121.764 121.223 -0.432 0.000 2.307 331 L HA 0.044 4.401 4.340 0.028 0.000 0.211 331 L C 2.824 179.522 176.870 -0.287 0.000 1.099 331 L CA 1.338 55.963 54.840 -0.359 0.000 0.816 331 L CB -0.528 41.268 42.059 -0.438 0.000 0.952 331 L HN 0.421 nan 8.230 nan 0.000 0.455 332 T N -6.202 108.181 114.554 -0.286 0.000 2.990 332 T HA 0.014 4.381 4.350 0.028 0.000 0.249 332 T C 0.709 175.302 174.700 -0.178 0.000 1.039 332 T CA 0.162 62.165 62.100 -0.161 0.000 1.036 332 T CB 0.190 69.052 68.868 -0.009 0.000 0.994 332 T HN 0.255 nan 8.240 nan 0.000 0.489 333 D N 1.486 121.661 120.400 -0.375 0.000 3.059 333 D HA -0.140 4.516 4.640 0.028 0.000 0.220 333 D C -0.542 175.653 176.300 -0.174 0.000 1.169 333 D CA 1.079 54.809 54.000 -0.451 0.000 0.902 333 D CB -1.299 39.359 40.800 -0.238 0.000 1.116 333 D HN 0.534 nan 8.370 nan 0.000 0.417 334 D N 0.302 120.694 120.400 -0.014 0.000 2.316 334 D HA 0.235 4.891 4.640 0.028 0.000 0.245 334 D C 0.934 177.375 176.300 0.236 0.000 1.171 334 D CA -0.155 53.906 54.000 0.100 0.000 0.856 334 D CB 1.197 42.044 40.800 0.079 0.000 1.090 334 D HN -0.177 nan 8.370 nan 0.000 0.476 335 S N 2.927 118.741 115.700 0.189 0.000 2.442 335 S HA -0.242 4.245 4.470 0.028 0.000 0.236 335 S C 1.843 176.460 174.600 0.029 0.000 1.007 335 S CA 1.181 59.490 58.200 0.182 0.000 0.965 335 S CB -0.121 63.128 63.200 0.081 0.000 0.773 335 S HN 0.741 nan 8.310 nan 0.000 0.504 336 Q N 0.245 119.995 119.800 -0.083 0.000 2.152 336 Q HA -0.221 4.135 4.340 0.028 0.000 0.206 336 Q C 1.485 177.437 176.000 -0.080 0.000 0.985 336 Q CA 1.861 57.558 55.803 -0.178 0.000 0.863 336 Q CB -0.778 27.821 28.738 -0.232 0.000 0.904 336 Q HN 0.655 nan 8.270 nan 0.000 0.422 337 Y N 1.078 121.494 120.300 0.193 0.000 2.242 337 Y HA -0.159 4.407 4.550 0.027 0.000 0.291 337 Y C 2.477 178.520 175.900 0.239 0.000 1.137 337 Y CA 1.313 59.539 58.100 0.209 0.000 1.181 337 Y CB -0.019 38.502 38.460 0.102 0.000 0.989 337 Y HN 0.300 nan 8.280 nan 0.000 0.527 338 E N 0.757 121.112 120.200 0.258 0.000 2.072 338 E HA -0.217 4.150 4.350 0.028 0.000 0.191 338 E C 1.751 178.181 176.600 -0.284 0.000 0.985 338 E CA 1.358 57.664 56.400 -0.156 0.000 0.801 338 E CB 0.005 29.428 29.700 -0.461 0.000 0.750 338 E HN 0.532 nan 8.360 nan 0.000 0.452 339 E N -0.388 119.642 120.200 -0.282 0.000 2.085 339 E HA -0.209 4.158 4.350 0.028 0.000 0.194 339 E C 1.747 178.027 176.600 -0.534 0.000 0.994 339 E CA 1.325 57.455 56.400 -0.449 0.000 0.801 339 E CB -0.221 29.194 29.700 -0.475 0.000 0.743 339 E HN 0.451 nan 8.360 nan 0.000 0.453 340 W N 0.103 121.131 121.300 -0.454 0.000 2.355 340 W HA -0.199 4.477 4.660 0.026 0.000 0.309 340 W C 2.297 178.243 176.519 -0.955 0.000 1.206 340 W CA 0.938 57.721 57.345 -0.936 0.000 1.284 340 W CB -0.516 28.392 29.460 -0.921 0.000 1.145 340 W HN 0.153 nan 8.180 nan 0.000 0.502 341 Y N 1.523 121.708 120.300 -0.190 0.000 2.114 341 Y HA -0.383 4.185 4.550 0.028 0.000 0.282 341 Y C 2.342 178.245 175.900 0.004 0.000 1.165 341 Y CA 2.475 60.632 58.100 0.094 0.000 1.148 341 Y CB -0.732 37.831 38.460 0.171 0.000 0.972 341 Y HN 0.048 nan 8.280 nan 0.000 0.504 342 Q N 0.073 119.676 119.800 -0.328 0.000 2.050 342 Q HA -0.222 4.135 4.340 0.028 0.000 0.202 342 Q C 2.356 178.169 176.000 -0.311 0.000 0.980 342 Q CA 1.902 57.312 55.803 -0.654 0.000 0.840 342 Q CB -0.273 27.775 28.738 -1.150 0.000 0.898 342 Q HN 0.449 nan 8.270 nan 0.000 0.424 343 K N -0.006 120.177 120.400 -0.362 0.000 2.063 343 K HA -0.190 4.147 4.320 0.028 0.000 0.208 343 K C 1.672 178.309 176.600 0.062 0.000 1.048 343 K CA 1.475 57.621 56.287 -0.236 0.000 0.928 343 K CB -0.030 32.178 32.500 -0.488 0.000 0.713 343 K HN 0.258 nan 8.250 nan 0.000 0.442 344 W N -0.133 121.174 121.300 0.012 0.000 2.388 344 W HA -0.100 4.577 4.660 0.027 0.000 0.294 344 W C 1.862 178.445 176.519 0.107 0.000 1.212 344 W CA 0.155 57.527 57.345 0.044 0.000 1.271 344 W CB -1.340 28.104 29.460 -0.026 0.000 1.126 344 W HN 0.248 nan 8.180 nan 0.000 0.535 345 W N 1.140 122.575 121.300 0.225 0.000 2.338 345 W HA -0.229 4.448 4.660 0.028 0.000 0.304 345 W C 2.097 178.712 176.519 0.159 0.000 1.212 345 W CA 1.350 58.797 57.345 0.171 0.000 1.264 345 W CB -0.360 29.181 29.460 0.135 0.000 1.142 345 W HN -0.236 nan 8.180 nan 0.000 0.512 346 D N -1.256 119.387 120.400 0.405 0.000 2.117 346 D HA -0.251 4.406 4.640 0.028 0.000 0.197 346 D C 1.592 178.049 176.300 0.261 0.000 0.987 346 D CA 1.459 55.617 54.000 0.262 0.000 0.829 346 D CB -0.991 39.914 40.800 0.175 0.000 0.961 346 D HN 0.263 nan 8.370 nan 0.000 0.460 347 Y N 1.080 121.538 120.300 0.263 0.000 2.181 347 Y HA -0.274 4.292 4.550 0.027 0.000 0.288 347 Y C 2.381 178.434 175.900 0.255 0.000 1.146 347 Y CA 1.392 59.693 58.100 0.334 0.000 1.164 347 Y CB -0.324 38.440 38.460 0.507 0.000 0.982 347 Y HN -0.025 nan 8.280 nan 0.000 0.515 348 C N 0.245 119.780 119.300 0.392 0.000 2.432 348 C HA -0.192 4.285 4.460 0.028 0.000 0.277 348 C C 2.729 177.632 174.990 -0.144 0.000 1.249 348 C CA 1.386 60.464 59.018 0.099 0.000 1.725 348 C CB -1.375 26.369 27.740 0.007 0.000 2.028 348 C HN 0.753 nan 8.230 nan 0.000 0.477 349 I N 0.600 121.177 120.570 0.011 0.000 2.493 349 I HA -0.176 4.011 4.170 0.028 0.000 0.254 349 I C 2.529 178.567 176.117 -0.130 0.000 1.160 349 I CA 1.429 62.700 61.300 -0.048 0.000 1.445 349 I CB -0.376 37.672 38.000 0.079 0.000 1.086 349 I HN 0.330 nan 8.210 nan 0.000 0.433 350 K N -0.182 120.087 120.400 -0.220 0.000 2.062 350 K HA -0.174 4.162 4.320 0.028 0.000 0.205 350 K C 1.406 177.643 176.600 -0.604 0.000 1.051 350 K CA 1.789 57.791 56.287 -0.476 0.000 0.941 350 K CB -0.021 32.051 32.500 -0.714 0.000 0.719 350 K HN 0.410 nan 8.250 nan 0.000 0.440 351 Y N -1.404 118.742 120.300 -0.256 0.000 2.585 351 Y HA 0.173 4.739 4.550 0.028 0.000 0.272 351 Y C 1.632 177.495 175.900 -0.062 0.000 1.119 351 Y CA -0.361 57.593 58.100 -0.243 0.000 1.255 351 Y CB 0.591 38.739 38.460 -0.519 0.000 1.284 351 Y HN -0.125 nan 8.280 nan 0.000 0.499 352 L N -0.599 120.638 121.223 0.023 0.000 2.388 352 L HA 0.181 4.537 4.340 0.028 0.000 0.209 352 L C 0.413 177.179 176.870 -0.172 0.000 1.061 352 L CA 0.152 55.053 54.840 0.101 0.000 0.834 352 L CB 0.102 42.245 42.059 0.139 0.000 1.029 352 L HN 0.084 nan 8.230 nan 0.000 0.473 353 M N 0.926 120.160 119.600 -0.611 0.000 2.238 353 M HA -0.021 4.476 4.480 0.028 0.000 0.350 353 M C -0.454 175.527 176.300 -0.532 0.000 1.321 353 M CA 0.505 55.265 55.300 -0.899 0.000 1.097 353 M CB 0.266 32.287 32.600 -0.965 0.000 1.713 353 M HN -0.111 nan 8.290 nan 0.000 0.455 354 D N 2.546 122.580 120.400 -0.609 0.000 2.458 354 D HA 0.170 4.827 4.640 0.028 0.000 0.258 354 D C 0.015 176.105 176.300 -0.350 0.000 1.134 354 D CA -0.180 53.500 54.000 -0.533 0.000 0.915 354 D CB 0.242 40.425 40.800 -1.029 0.000 1.028 354 D HN 0.486 nan 8.370 nan 0.000 0.508 355 Y N 0.995 121.215 120.300 -0.133 0.000 2.293 355 Y HA -0.125 4.441 4.550 0.027 0.000 0.291 355 Y C 2.173 178.042 175.900 -0.051 0.000 1.137 355 Y CA 0.725 58.780 58.100 -0.076 0.000 1.202 355 Y CB 0.354 38.787 38.460 -0.044 0.000 0.990 355 Y HN 0.341 nan 8.280 nan 0.000 0.537 356 E N 0.640 120.903 120.200 0.105 0.000 2.028 356 E HA -0.168 4.199 4.350 0.028 0.000 0.191 356 E C 1.442 178.067 176.600 0.043 0.000 0.988 356 E CA 1.806 58.254 56.400 0.079 0.000 0.799 356 E CB -0.167 29.592 29.700 0.099 0.000 0.755 356 E HN 0.318 nan 8.360 nan 0.000 0.447 357 N N -0.579 118.100 118.700 -0.034 0.000 2.356 357 N HA 0.192 4.948 4.740 0.028 0.000 0.178 357 N C 0.097 175.622 175.510 0.025 0.000 1.075 357 N CA 0.935 53.974 53.050 -0.017 0.000 0.889 357 N CB 1.241 39.672 38.487 -0.093 0.000 0.999 357 N HN 0.229 nan 8.380 nan 0.000 0.464 358 G N 0.416 109.166 108.800 -0.084 0.000 2.576 358 G HA2 0.076 4.053 3.960 0.028 0.000 0.686 358 G HA3 0.076 4.053 3.960 0.028 0.000 0.686 358 G C -0.150 174.437 174.900 -0.521 0.000 1.242 358 G CA -0.185 44.874 45.100 -0.068 0.000 0.819 358 G HN 0.272 nan 8.290 nan 0.000 0.655 359 S N -1.321 114.041 115.700 -0.562 0.000 3.525 359 S HA -0.160 4.327 4.470 0.028 0.000 0.629 359 S C 0.017 174.503 174.600 -0.190 0.000 2.621 359 S CA 2.129 59.962 58.200 -0.612 0.000 3.752 359 S CB -1.043 61.264 63.200 -1.487 0.000 0.260 359 S HN 2.016 nan 8.310 nan 0.000 1.214 360 W N -0.007 120.951 121.300 -0.571 0.000 2.864 360 W HA 0.637 5.312 4.660 0.026 0.000 0.343 360 W C -0.758 175.542 176.519 -0.365 0.000 1.109 360 W CA -1.298 55.802 57.345 -0.408 0.000 1.192 360 W CB -0.154 29.191 29.460 -0.193 0.000 1.426 360 W HN 0.695 nan 8.180 nan 0.000 0.529 361 W N 1.795 123.162 121.300 0.113 0.000 2.209 361 W HA 0.098 4.775 4.660 0.028 0.000 0.344 361 W C 1.777 178.353 176.519 0.095 0.000 1.285 361 W CA 0.117 57.509 57.345 0.079 0.000 1.267 361 W CB 0.342 29.838 29.460 0.061 0.000 1.167 361 W HN 0.379 nan 8.180 nan 0.000 0.574 362 Q N 0.896 120.894 119.800 0.330 0.000 2.269 362 Q HA -0.002 4.354 4.340 0.028 0.000 0.201 362 Q C -0.168 175.928 176.000 0.159 0.000 0.946 362 Q CA 1.297 57.197 55.803 0.160 0.000 0.877 362 Q CB 0.361 29.158 28.738 0.098 0.000 0.963 362 Q HN 0.533 nan 8.270 nan 0.000 0.472 363 E N -0.704 119.617 120.200 0.203 0.000 2.381 363 E HA 0.379 4.745 4.350 0.028 0.000 0.286 363 E C -1.679 174.955 176.600 0.058 0.000 0.960 363 E CA -0.406 56.069 56.400 0.124 0.000 0.793 363 E CB 0.836 30.620 29.700 0.140 0.000 1.225 363 E HN 0.204 nan 8.360 nan 0.000 0.420 364 L N 2.382 123.615 121.223 0.016 0.000 2.323 364 L HA 0.509 4.865 4.340 0.028 0.000 0.265 364 L C 0.024 176.855 176.870 -0.065 0.000 1.012 364 L CA -1.150 53.657 54.840 -0.055 0.000 0.820 364 L CB 1.451 43.475 42.059 -0.059 0.000 1.334 364 L HN 0.648 nan 8.230 nan 0.000 0.427 365 D N 0.697 121.041 120.400 -0.093 0.000 2.440 365 D HA 0.202 4.859 4.640 0.028 0.000 0.269 365 D C 0.902 177.142 176.300 -0.099 0.000 1.249 365 D CA -0.193 53.757 54.000 -0.084 0.000 1.055 365 D CB 0.685 41.436 40.800 -0.082 0.000 1.104 365 D HN 0.538 nan 8.370 nan 0.000 0.561 366 A N -0.747 122.018 122.820 -0.092 0.000 2.172 366 A HA -0.097 4.240 4.320 0.028 0.000 0.216 366 A C 1.027 178.531 177.584 -0.133 0.000 1.154 366 A CA 1.048 53.020 52.037 -0.107 0.000 0.701 366 A CB -0.474 18.474 19.000 -0.087 0.000 0.789 366 A HN 0.502 nan 8.150 nan 0.000 0.465 367 D N -0.010 120.311 120.400 -0.132 0.000 2.342 367 D HA 0.047 4.703 4.640 0.028 0.000 0.221 367 D C -0.182 175.984 176.300 -0.224 0.000 1.101 367 D CA -0.048 53.864 54.000 -0.147 0.000 0.837 367 D CB -0.091 40.648 40.800 -0.102 0.000 0.938 367 D HN 0.324 nan 8.370 nan 0.000 0.508 368 N N 1.051 119.592 118.700 -0.265 0.000 2.776 368 N HA -0.160 4.596 4.740 0.028 0.000 0.249 368 N C -0.410 174.937 175.510 -0.271 0.000 1.111 368 N CA 0.764 53.571 53.050 -0.405 0.000 0.711 368 N CB -0.967 36.919 38.487 -1.002 0.000 1.065 368 N HN 0.394 nan 8.380 nan 0.000 0.556 369 K N 0.461 120.751 120.400 -0.183 0.000 2.164 369 K HA 0.446 4.783 4.320 0.028 0.000 0.258 369 K C 0.395 176.862 176.600 -0.222 0.000 0.951 369 K CA -0.793 55.392 56.287 -0.170 0.000 0.844 369 K CB 2.113 34.535 32.500 -0.131 0.000 1.099 369 K HN -0.160 nan 8.250 nan 0.000 0.435 370 V N 2.129 121.824 119.914 -0.364 0.000 2.681 370 V HA -0.065 4.072 4.120 0.028 0.000 0.306 370 V C 0.680 176.617 176.094 -0.261 0.000 1.077 370 V CA 0.759 62.772 62.300 -0.477 0.000 1.224 370 V CB 0.473 31.715 31.823 -0.969 0.000 0.879 370 V HN 0.820 nan 8.190 nan 0.000 0.494 371 T N 3.320 117.781 114.554 -0.156 0.000 2.864 371 T HA 0.540 4.906 4.350 0.028 0.000 0.299 371 T C -0.631 174.065 174.700 -0.006 0.000 1.166 371 T CA -0.377 61.677 62.100 -0.076 0.000 1.007 371 T CB 1.998 70.830 68.868 -0.061 0.000 1.219 371 T HN 0.714 nan 8.240 nan 0.000 0.506 372 T N 3.070 117.632 114.554 0.013 0.000 2.864 372 T HA 0.470 4.837 4.350 0.028 0.000 0.310 372 T C 0.285 175.003 174.700 0.030 0.000 1.040 372 T CA -0.601 61.534 62.100 0.059 0.000 0.977 372 T CB 1.302 70.213 68.868 0.072 0.000 0.976 372 T HN 0.561 nan 8.240 nan 0.000 0.459 373 K N 2.275 122.691 120.400 0.027 0.000 2.868 373 K HA 0.200 4.537 4.320 0.028 0.000 0.217 373 K C 1.610 178.173 176.600 -0.062 0.000 1.712 373 K CA 0.170 56.445 56.287 -0.020 0.000 1.134 373 K CB 0.154 32.632 32.500 -0.037 0.000 2.040 373 K HN 0.266 nan 8.250 nan 0.000 0.487 374 V N 0.915 120.772 119.914 -0.096 0.000 2.453 374 V HA -0.088 4.048 4.120 0.028 0.000 0.247 374 V C 0.785 176.653 176.094 -0.377 0.000 1.048 374 V CA 1.321 63.458 62.300 -0.272 0.000 1.049 374 V CB -0.293 31.286 31.823 -0.407 0.000 0.672 374 V HN 0.281 nan 8.190 nan 0.000 0.457 375 W N -1.662 119.637 121.300 -0.002 0.000 3.207 375 W HA 0.593 5.270 4.660 0.029 0.000 0.326 375 W C -0.920 175.696 176.519 0.162 0.000 1.190 375 W CA -0.440 56.971 57.345 0.109 0.000 1.011 375 W CB 1.074 30.605 29.460 0.118 0.000 1.511 375 W HN -0.231 nan 8.180 nan 0.000 0.606 376 D N 0.223 121.014 120.400 0.652 0.000 2.445 376 D HA 0.450 5.106 4.640 0.028 0.000 0.236 376 D C -0.194 176.469 176.300 0.605 0.000 1.315 376 D CA 0.901 55.180 54.000 0.465 0.000 0.924 376 D CB 0.171 41.146 40.800 0.293 0.000 1.447 376 D HN 0.652 nan 8.370 nan 0.000 0.532 377 G N 2.402 111.487 108.800 0.475 0.000 2.409 377 G HA2 -0.052 3.925 3.960 0.028 0.000 0.421 377 G HA3 -0.052 3.925 3.960 0.028 0.000 0.421 377 G C -0.748 174.335 174.900 0.305 0.000 1.259 377 G CA -0.849 44.519 45.100 0.447 0.000 1.011 377 G HN 0.300 nan 8.290 nan 0.000 0.497 378 K N 1.057 121.597 120.400 0.234 0.000 3.122 378 K HA 0.198 4.535 4.320 0.028 0.000 0.193 378 K C 1.428 178.041 176.600 0.021 0.000 1.141 378 K CA -0.251 56.098 56.287 0.103 0.000 0.975 378 K CB 0.945 33.518 32.500 0.122 0.000 1.173 378 K HN 0.534 nan 8.250 nan 0.000 0.546 379 Q N 0.283 119.926 119.800 -0.262 0.000 2.472 379 Q HA -0.055 4.302 4.340 0.028 0.000 0.208 379 Q C -0.575 175.157 176.000 -0.446 0.000 0.958 379 Q CA 1.013 56.479 55.803 -0.561 0.000 0.932 379 Q CB 0.029 27.845 28.738 -1.537 0.000 1.007 379 Q HN 0.295 nan 8.270 nan 0.000 0.508 380 D N 0.033 120.252 120.400 -0.302 0.000 2.498 380 D HA 0.380 5.037 4.640 0.028 0.000 0.247 380 D C 0.576 176.792 176.300 -0.139 0.000 1.070 380 D CA -0.639 53.227 54.000 -0.222 0.000 0.842 380 D CB 1.114 41.820 40.800 -0.156 0.000 1.361 380 D HN 0.145 nan 8.370 nan 0.000 0.484 381 I N 0.945 121.447 120.570 -0.114 0.000 4.526 381 I HA 0.224 4.410 4.170 0.028 0.000 0.330 381 I C 1.278 177.293 176.117 -0.170 0.000 1.323 381 I CA -0.540 60.670 61.300 -0.150 0.000 1.218 381 I CB -0.114 37.833 38.000 -0.088 0.000 1.233 381 I HN 0.425 nan 8.210 nan 0.000 0.430 382 Y N 2.665 122.813 120.300 -0.255 0.000 2.114 382 Y HA -0.297 4.269 4.550 0.028 0.000 0.282 382 Y C 2.568 178.223 175.900 -0.408 0.000 1.165 382 Y CA 2.077 60.011 58.100 -0.276 0.000 1.148 382 Y CB -0.682 37.610 38.460 -0.280 0.000 0.972 382 Y HN 0.176 nan 8.280 nan 0.000 0.504 383 H N 0.485 119.114 119.070 -0.735 0.000 2.422 383 H HA -0.138 4.435 4.556 0.027 0.000 0.298 383 H C 2.317 177.240 175.328 -0.674 0.000 1.098 383 H CA 1.883 57.422 56.048 -0.848 0.000 1.315 383 H CB -0.268 29.327 29.762 -0.277 0.000 1.382 383 H HN 0.440 nan 8.280 nan 0.000 0.523 384 L N 0.592 121.560 121.223 -0.424 0.000 2.191 384 L HA -0.177 4.179 4.340 0.028 0.000 0.212 384 L C 2.446 179.134 176.870 -0.303 0.000 1.103 384 L CA 0.495 55.070 54.840 -0.442 0.000 0.769 384 L CB -0.354 41.352 42.059 -0.588 0.000 0.908 384 L HN 0.218 nan 8.230 nan 0.000 0.438 385 L N -1.107 119.908 121.223 -0.347 0.000 2.265 385 L HA -0.225 4.132 4.340 0.028 0.000 0.215 385 L C 2.187 179.062 176.870 0.009 0.000 1.117 385 L CA 1.188 55.923 54.840 -0.175 0.000 0.782 385 L CB -0.857 41.120 42.059 -0.137 0.000 0.914 385 L HN 0.445 nan 8.230 nan 0.000 0.441 386 H N -1.067 117.976 119.070 -0.046 0.000 2.502 386 H HA -0.084 4.488 4.556 0.027 0.000 0.283 386 H C 2.229 177.636 175.328 0.133 0.000 1.015 386 H CA 1.025 57.099 56.048 0.044 0.000 1.298 386 H CB 0.214 29.994 29.762 0.029 0.000 1.411 386 H HN 0.583 nan 8.280 nan 0.000 0.556 387 C N -1.158 118.280 119.300 0.231 0.000 3.065 387 C HA 0.343 4.820 4.460 0.028 0.000 0.285 387 C C 1.791 177.086 174.990 0.508 0.000 1.257 387 C CA -0.566 58.665 59.018 0.355 0.000 1.691 387 C CB -0.666 27.173 27.740 0.165 0.000 2.089 387 C HN 0.383 nan 8.230 nan 0.000 0.630 388 L N 0.536 121.941 121.223 0.303 0.000 2.388 388 L HA 0.205 4.562 4.340 0.028 0.000 0.209 388 L C 2.374 179.327 176.870 0.139 0.000 1.061 388 L CA 0.657 55.656 54.840 0.266 0.000 0.834 388 L CB 0.109 42.220 42.059 0.087 0.000 1.029 388 L HN 0.202 nan 8.230 nan 0.000 0.473 389 V N -1.053 118.918 119.914 0.095 0.000 3.013 389 V HA 0.030 4.166 4.120 0.028 0.000 0.238 389 V C 2.116 178.243 176.094 0.055 0.000 1.161 389 V CA 0.263 62.599 62.300 0.061 0.000 1.170 389 V CB 0.512 32.366 31.823 0.051 0.000 0.917 389 V HN 0.156 nan 8.190 nan 0.000 0.478 390 I N 1.174 121.800 120.570 0.095 0.000 2.145 390 I HA -0.203 3.984 4.170 0.028 0.000 0.244 390 I C -0.524 175.442 176.117 -0.251 0.000 1.075 390 I CA 2.039 63.380 61.300 0.068 0.000 1.332 390 I CB -1.185 36.932 38.000 0.194 0.000 1.033 390 I HN 0.352 nan 8.210 nan 0.000 0.410 391 P HA -0.096 nan 4.420 nan 0.000 0.236 391 P C 0.818 177.770 177.300 -0.580 0.000 1.172 391 P CA 1.149 63.574 63.100 -1.126 0.000 0.759 391 P CB -0.079 31.481 31.700 -0.233 0.000 0.843 392 R N -1.523 118.858 120.500 -0.199 0.000 2.362 392 R HA 0.301 4.657 4.340 0.028 0.000 0.227 392 R C 0.288 176.612 176.300 0.040 0.000 0.905 392 R CA 0.019 56.108 56.100 -0.019 0.000 1.067 392 R CB 0.207 30.521 30.300 0.025 0.000 1.078 392 R HN 0.229 nan 8.270 nan 0.000 0.516 393 L N 1.056 122.310 121.223 0.052 0.000 2.371 393 L HA 0.515 4.872 4.340 0.028 0.000 0.262 393 L C -2.277 174.727 176.870 0.224 0.000 1.006 393 L CA -2.604 52.314 54.840 0.129 0.000 0.818 393 L CB 2.268 44.398 42.059 0.118 0.000 1.354 393 L HN -0.174 nan 8.230 nan 0.000 0.415 394 P HA 0.078 nan 4.420 nan 0.000 0.272 394 P C 0.403 177.815 177.300 0.186 0.000 1.254 394 P CA -0.196 62.994 63.100 0.151 0.000 0.795 394 P CB 0.932 32.689 31.700 0.095 0.000 1.022 395 L N -1.025 120.281 121.223 0.139 0.000 2.446 395 L HA 0.175 4.532 4.340 0.028 0.000 0.219 395 L C 1.219 178.247 176.870 0.263 0.000 1.116 395 L CA 0.586 55.551 54.840 0.209 0.000 0.844 395 L CB -0.295 41.768 42.059 0.008 0.000 0.970 395 L HN 0.375 nan 8.230 nan 0.000 0.457 396 A N 0.106 123.015 122.820 0.148 0.000 2.393 396 A HA 0.708 5.045 4.320 0.028 0.000 0.306 396 A C -2.416 175.223 177.584 0.093 0.000 1.050 396 A CA -1.210 50.902 52.037 0.125 0.000 0.724 396 A CB 0.964 20.024 19.000 0.099 0.000 1.248 396 A HN -0.182 nan 8.150 nan 0.000 0.424 397 P HA 0.347 nan 4.420 nan 0.000 0.286 397 P C 0.696 178.040 177.300 0.073 0.000 1.293 397 P CA 0.043 63.199 63.100 0.093 0.000 0.770 397 P CB 0.339 32.078 31.700 0.064 0.000 1.206 398 G N -0.786 108.034 108.800 0.034 0.000 2.683 398 G HA2 0.118 4.094 3.960 0.028 0.000 0.260 398 G HA3 0.118 4.094 3.960 0.028 0.000 0.260 398 G C 0.885 175.781 174.900 -0.007 0.000 1.238 398 G CA -0.418 44.650 45.100 -0.053 0.000 0.934 398 G HN 0.532 nan 8.290 nan 0.000 0.534 399 L N 0.924 122.136 121.223 -0.018 0.000 1.965 399 L HA -0.200 4.157 4.340 0.028 0.000 0.226 399 L C 3.011 179.921 176.870 0.066 0.000 1.083 399 L CA 3.332 58.211 54.840 0.065 0.000 0.790 399 L CB -1.061 41.084 42.059 0.143 0.000 0.898 399 L HN 0.591 nan 8.230 nan 0.000 0.439 400 A N -0.585 122.283 122.820 0.079 0.000 1.877 400 A HA -0.078 4.259 4.320 0.028 0.000 0.216 400 A C 0.205 177.804 177.584 0.026 0.000 1.186 400 A CA 1.816 53.873 52.037 0.033 0.000 0.620 400 A CB -2.130 16.891 19.000 0.034 0.000 0.822 400 A HN 0.508 nan 8.150 nan 0.000 0.443 401 P HA -0.168 nan 4.420 nan 0.000 0.216 401 P C 1.725 179.040 177.300 0.024 0.000 1.153 401 P CA 2.129 65.237 63.100 0.014 0.000 0.858 401 P CB -0.137 31.565 31.700 0.004 0.000 0.789 402 A N -0.803 122.040 122.820 0.037 0.000 1.930 402 A HA -0.134 4.202 4.320 0.028 0.000 0.217 402 A C 2.323 179.933 177.584 0.045 0.000 1.175 402 A CA 1.700 53.766 52.037 0.048 0.000 0.627 402 A CB -1.652 17.388 19.000 0.066 0.000 0.815 402 A HN 0.035 nan 8.150 nan 0.000 0.443 403 V N -0.118 119.821 119.914 0.042 0.000 2.358 403 V HA -0.225 3.912 4.120 0.028 0.000 0.246 403 V C 3.026 179.139 176.094 0.031 0.000 1.047 403 V CA 1.847 64.170 62.300 0.039 0.000 1.035 403 V CB -1.230 30.615 31.823 0.037 0.000 0.658 403 V HN 0.593 nan 8.190 nan 0.000 0.452 404 A N 0.029 122.864 122.820 0.024 0.000 2.019 404 A HA -0.048 4.288 4.320 0.028 0.000 0.219 404 A C 2.266 179.863 177.584 0.020 0.000 1.164 404 A CA 1.781 53.831 52.037 0.020 0.000 0.644 404 A CB -0.578 18.433 19.000 0.018 0.000 0.805 404 A HN 0.590 nan 8.150 nan 0.000 0.449 405 A N -1.767 121.068 122.820 0.023 0.000 2.206 405 A HA 0.390 4.726 4.320 0.028 0.000 0.211 405 A C 1.781 179.382 177.584 0.028 0.000 1.158 405 A CA 1.247 53.299 52.037 0.024 0.000 0.761 405 A CB -0.901 18.116 19.000 0.028 0.000 0.801 405 A HN 1.894 nan 8.150 nan 0.000 0.473 406 G N -1.219 107.599 108.800 0.030 0.000 2.132 406 G HA2 -0.218 3.759 3.960 0.028 0.000 0.228 406 G HA3 -0.218 3.759 3.960 0.028 0.000 0.228 406 G C 0.530 175.453 174.900 0.039 0.000 1.000 406 G CA 0.334 45.454 45.100 0.032 0.000 0.693 406 G HN 0.482 nan 8.290 nan 0.000 0.515 407 L N -0.008 121.242 121.223 0.045 0.000 2.591 407 L HA 0.317 4.674 4.340 0.028 0.000 0.228 407 L C 1.642 178.548 176.870 0.059 0.000 1.133 407 L CA -0.205 54.667 54.840 0.053 0.000 0.880 407 L CB -0.054 42.040 42.059 0.059 0.000 1.033 407 L HN 0.249 nan 8.230 nan 0.000 0.450 408 L N 1.502 122.758 121.223 0.054 0.000 2.601 408 L HA -0.101 4.256 4.340 0.028 0.000 0.277 408 L C 0.539 177.444 176.870 0.058 0.000 1.219 408 L CA 0.363 55.236 54.840 0.055 0.000 0.915 408 L CB 0.068 42.156 42.059 0.049 0.000 1.160 408 L HN 0.322 nan 8.230 nan 0.000 0.494 409 D N 1.521 121.962 120.400 0.067 0.000 3.079 409 D HA -0.292 4.365 4.640 0.028 0.000 0.214 409 D C 1.174 177.522 176.300 0.079 0.000 1.145 409 D CA 1.187 55.233 54.000 0.077 0.000 0.958 409 D CB -1.004 39.836 40.800 0.065 0.000 1.117 409 D HN 0.648 nan 8.370 nan 0.000 0.416 410 I N 0.319 120.935 120.570 0.077 0.000 2.248 410 I HA -0.283 3.904 4.170 0.028 0.000 0.248 410 I C 1.469 177.635 176.117 0.080 0.000 1.107 410 I CA 1.515 62.858 61.300 0.072 0.000 1.373 410 I CB 0.096 38.136 38.000 0.067 0.000 1.055 410 I HN -0.008 nan 8.210 nan 0.000 0.418 411 N N 1.231 119.991 118.700 0.100 0.000 2.398 411 N HA 0.125 4.881 4.740 0.028 0.000 0.188 411 N C 0.441 176.025 175.510 0.124 0.000 1.122 411 N CA 0.600 53.716 53.050 0.110 0.000 0.866 411 N CB 0.204 38.770 38.487 0.131 0.000 0.970 411 N HN 0.279 nan 8.380 nan 0.000 0.462 412 A N 1.098 123.990 122.820 0.119 0.000 3.091 412 A HA 0.216 4.552 4.320 0.028 0.000 0.264 412 A C 0.405 178.051 177.584 0.104 0.000 1.673 412 A CA -0.081 52.032 52.037 0.127 0.000 1.362 412 A CB -0.227 18.847 19.000 0.124 0.000 1.137 412 A HN -0.016 nan 8.150 nan 0.000 0.617 418 H N 0.547 119.539 119.070 -0.129 0.000 2.556 418 H HA -0.012 4.560 4.556 0.027 0.000 0.268 418 H C 0.948 176.243 175.328 -0.056 0.000 0.996 418 H CA 0.833 56.778 56.048 -0.172 0.000 1.157 418 H CB -0.312 29.390 29.762 -0.101 0.000 1.355 418 H HN 0.756 nan 8.280 nan 0.000 0.597 419 H N -0.322 118.774 119.070 0.042 0.000 2.551 419 H HA 0.144 4.716 4.556 0.025 0.000 0.266 419 H C 0.221 175.618 175.328 0.116 0.000 0.977 419 H CA 0.296 56.394 56.048 0.083 0.000 1.163 419 H CB -0.026 29.814 29.762 0.129 0.000 1.381 419 H HN 0.646 nan 8.280 nan 0.000 0.581 420 H N -2.428 116.473 119.070 -0.283 0.000 2.990 420 H HA 0.407 4.981 4.556 0.031 0.000 0.336 420 H C -1.065 174.179 175.328 -0.140 0.000 1.306 420 H CA -1.170 54.758 56.048 -0.200 0.000 1.118 420 H CB 0.898 30.519 29.762 -0.234 0.000 1.856 420 H HN 0.096 nan 8.280 nan 0.000 0.538 421 H N 0.000 119.225 119.070 0.258 0.000 2.539 421 H HA 0.000 4.573 4.556 0.029 0.000 0.296 421 H CA 0.000 56.176 56.048 0.213 0.000 1.023 421 H CB 0.000 29.838 29.762 0.127 0.000 1.292 421 H HN 0.000 nan 8.280 nan 0.000 0.496