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 1fba_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTYFNYPSKE LQDELREIAQ KIVAPGKGIL AADESGPTMG KRLQDIGVEN DATA SEQUENCE TEDNRRAYRQ LLFSTDPKLA ENISGVILFH ETLYQKADDG TPFAEILKKK DATA SEQUENCE GIILGIKVDK GVVPLFGSED EVTTQGLDDL AARCAQYKKD GCDFAKWRCV DATA SEQUENCE LKIGKNTPSY QSILENANVL ARYASICQSQ RIVPIVEPEV LPDGDHDLDR DATA SEQUENCE AQKVTETVLA AVYKALSDHH VYLEGTLLKP NMVTAGQSXA KKNTPEEIAL DATA SEQUENCE ATVQALRRTV PAAVTGVTFL SGGQSEEEAT VNLSAINNVP LIRPWALTFS DATA SEQUENCE YGRALQASVL RAWAGKKENI AAGQNELLKR AKANGDAAQG KYVXAGSAGX DATA SEQUENCE AGSGSLFVAN HAY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.855 174.700 0.259 0.000 1.109 1 T CA 0.000 62.192 62.100 0.153 0.000 1.349 1 T CB 0.000 68.978 68.868 0.183 0.000 0.612 2 T N -1.321 113.349 114.554 0.193 0.000 3.037 2 T HA 0.196 4.547 4.350 0.003 0.000 0.252 2 T C 0.252 174.950 174.700 -0.003 0.000 1.073 2 T CA 0.348 62.508 62.100 0.101 0.000 1.091 2 T CB -0.154 68.640 68.868 -0.123 0.000 0.935 2 T HN 0.516 nan 8.240 nan 0.000 0.488 3 Y N 2.939 123.315 120.300 0.127 0.000 2.454 3 Y HA 0.559 5.111 4.550 0.003 0.000 0.345 3 Y C -0.399 175.544 175.900 0.071 0.000 0.970 3 Y CA -2.035 56.065 58.100 0.001 0.000 1.204 3 Y CB 0.161 38.620 38.460 -0.003 0.000 1.122 3 Y HN 0.381 nan 8.280 nan 0.000 0.514 4 F N -0.031 119.835 119.950 -0.139 0.000 2.773 4 F HA 0.532 5.061 4.527 0.003 0.000 0.314 4 F C -1.694 173.912 175.800 -0.324 0.000 1.160 4 F CA -1.501 56.316 58.000 -0.304 0.000 0.920 4 F CB 1.248 39.766 39.000 -0.802 0.000 1.323 4 F HN 0.071 nan 8.300 nan 0.000 0.457 5 N N 1.196 119.842 118.700 -0.090 0.000 2.408 5 N HA 0.269 5.011 4.740 0.003 0.000 0.280 5 N C -1.408 174.097 175.510 -0.008 0.000 1.002 5 N CA -0.389 52.581 53.050 -0.133 0.000 0.907 5 N CB 1.319 39.797 38.487 -0.016 0.000 1.161 5 N HN 0.498 nan 8.380 nan 0.000 0.488 6 Y N 1.652 121.924 120.300 -0.047 0.000 2.357 6 Y HA 0.193 4.745 4.550 0.004 0.000 0.340 6 Y C -1.210 174.683 175.900 -0.010 0.000 1.260 6 Y CA -1.383 56.737 58.100 0.034 0.000 1.425 6 Y CB -0.417 38.026 38.460 -0.029 0.000 1.326 6 Y HN 0.402 nan 8.280 nan 0.000 0.580 7 P HA 0.076 nan 4.420 nan 0.000 0.270 7 P C -0.646 176.624 177.300 -0.050 0.000 1.223 7 P CA -0.519 62.579 63.100 -0.004 0.000 0.785 7 P CB 0.418 32.058 31.700 -0.099 0.000 0.923 8 S N 0.245 115.914 115.700 -0.052 0.000 2.573 8 S HA 0.029 4.501 4.470 0.003 0.000 0.277 8 S C 1.306 175.847 174.600 -0.099 0.000 1.346 8 S CA -0.365 57.804 58.200 -0.053 0.000 1.034 8 S CB 0.565 63.744 63.200 -0.036 0.000 0.879 8 S HN 0.554 nan 8.310 nan 0.000 0.528 9 K N 1.034 121.387 120.400 -0.079 0.000 2.074 9 K HA -0.226 4.096 4.320 0.003 0.000 0.209 9 K C 1.674 178.224 176.600 -0.084 0.000 1.048 9 K CA 2.101 58.334 56.287 -0.089 0.000 0.926 9 K CB -0.327 32.139 32.500 -0.056 0.000 0.713 9 K HN 0.748 nan 8.250 nan 0.000 0.444 10 E N 0.758 120.923 120.200 -0.059 0.000 2.077 10 E HA -0.195 4.157 4.350 0.003 0.000 0.193 10 E C 1.765 178.335 176.600 -0.050 0.000 0.989 10 E CA 1.037 57.411 56.400 -0.043 0.000 0.800 10 E CB -0.221 29.462 29.700 -0.028 0.000 0.746 10 E HN 0.221 nan 8.360 nan 0.000 0.452 11 L N 0.870 122.051 121.223 -0.070 0.000 2.056 11 L HA -0.157 4.185 4.340 0.003 0.000 0.207 11 L C 1.904 178.707 176.870 -0.112 0.000 1.078 11 L CA 1.773 56.570 54.840 -0.072 0.000 0.749 11 L CB -0.529 41.489 42.059 -0.068 0.000 0.901 11 L HN 0.103 nan 8.230 nan 0.000 0.433 12 Q N -0.511 119.149 119.800 -0.232 0.000 2.061 12 Q HA -0.240 4.102 4.340 0.003 0.000 0.204 12 Q C 1.863 177.828 176.000 -0.059 0.000 0.984 12 Q CA 1.950 57.517 55.803 -0.393 0.000 0.846 12 Q CB -0.278 28.116 28.738 -0.573 0.000 0.902 12 Q HN 0.545 nan 8.270 nan 0.000 0.421 13 D N 0.327 120.700 120.400 -0.045 0.000 2.097 13 D HA -0.180 4.462 4.640 0.003 0.000 0.195 13 D C 1.699 178.015 176.300 0.027 0.000 0.989 13 D CA 1.102 55.108 54.000 0.009 0.000 0.827 13 D CB -0.192 40.603 40.800 -0.008 0.000 0.966 13 D HN 0.329 nan 8.370 nan 0.000 0.456 14 E N 0.384 120.591 120.200 0.012 0.000 2.031 14 E HA -0.149 4.203 4.350 0.003 0.000 0.193 14 E C 2.338 178.966 176.600 0.046 0.000 0.994 14 E CA 0.674 57.088 56.400 0.023 0.000 0.800 14 E CB -0.120 29.589 29.700 0.015 0.000 0.752 14 E HN 0.189 nan 8.360 nan 0.000 0.447 15 L N 0.289 121.553 121.223 0.068 0.000 2.042 15 L HA -0.184 4.158 4.340 0.003 0.000 0.210 15 L C 2.988 179.926 176.870 0.113 0.000 1.076 15 L CA 1.461 56.364 54.840 0.105 0.000 0.749 15 L CB -0.503 41.653 42.059 0.161 0.000 0.893 15 L HN 0.160 nan 8.230 nan 0.000 0.432 16 R N 0.385 120.980 120.500 0.157 0.000 2.073 16 R HA -0.235 4.107 4.340 0.003 0.000 0.234 16 R C 2.291 178.619 176.300 0.046 0.000 1.134 16 R CA 1.907 58.074 56.100 0.113 0.000 0.952 16 R CB -0.138 30.252 30.300 0.151 0.000 0.850 16 R HN 0.372 nan 8.270 nan 0.000 0.433 17 E N 0.284 120.509 120.200 0.042 0.000 2.085 17 E HA -0.212 4.140 4.350 0.003 0.000 0.194 17 E C 1.902 178.505 176.600 0.004 0.000 0.994 17 E CA 1.649 58.059 56.400 0.017 0.000 0.801 17 E CB -0.105 29.605 29.700 0.016 0.000 0.743 17 E HN 0.418 nan 8.360 nan 0.000 0.453 18 I N 0.911 121.490 120.570 0.014 0.000 2.179 18 I HA -0.258 3.914 4.170 0.003 0.000 0.242 18 I C 2.608 178.701 176.117 -0.041 0.000 1.088 18 I CA 1.093 62.394 61.300 0.002 0.000 1.357 18 I CB -0.392 37.631 38.000 0.037 0.000 1.051 18 I HN 0.199 nan 8.210 nan 0.000 0.409 19 A N 0.233 123.031 122.820 -0.036 0.000 1.902 19 A HA -0.265 4.057 4.320 0.003 0.000 0.217 19 A C 2.279 179.811 177.584 -0.088 0.000 1.181 19 A CA 1.657 53.646 52.037 -0.079 0.000 0.623 19 A CB -0.681 18.288 19.000 -0.052 0.000 0.818 19 A HN 0.483 nan 8.150 nan 0.000 0.443 20 Q N -0.478 119.290 119.800 -0.053 0.000 2.096 20 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 20 Q C 2.149 178.111 176.000 -0.063 0.000 0.982 20 Q CA 1.821 57.596 55.803 -0.048 0.000 0.850 20 Q CB -0.220 28.503 28.738 -0.025 0.000 0.901 20 Q HN 0.643 nan 8.270 nan 0.000 0.422 21 K N 0.480 120.843 120.400 -0.061 0.000 2.057 21 K HA -0.134 4.188 4.320 0.003 0.000 0.207 21 K C 2.004 178.540 176.600 -0.106 0.000 1.049 21 K CA 1.165 57.412 56.287 -0.066 0.000 0.931 21 K CB -0.102 32.370 32.500 -0.048 0.000 0.714 21 K HN 0.192 nan 8.250 nan 0.000 0.440 22 I N 0.747 121.222 120.570 -0.158 0.000 2.286 22 I HA -0.191 3.981 4.170 0.003 0.000 0.248 22 I C 1.686 177.665 176.117 -0.231 0.000 1.115 22 I CA 0.953 62.105 61.300 -0.246 0.000 1.392 22 I CB -0.059 37.699 38.000 -0.403 0.000 1.065 22 I HN 0.012 nan 8.210 nan 0.000 0.418 23 V N -1.292 118.514 119.914 -0.178 0.000 3.249 23 V HA 0.512 4.634 4.120 0.003 0.000 0.338 23 V C 0.932 176.965 176.094 -0.102 0.000 1.363 23 V CA -0.760 61.446 62.300 -0.156 0.000 1.205 23 V CB -1.151 30.593 31.823 -0.132 0.000 1.164 23 V HN 0.162 nan 8.190 nan 0.000 0.458 24 A N 1.869 124.634 122.820 -0.093 0.000 2.561 24 A HA 0.419 4.741 4.320 0.003 0.000 0.234 24 A C -1.851 175.706 177.584 -0.045 0.000 1.055 24 A CA -0.550 51.453 52.037 -0.057 0.000 0.756 24 A CB -0.691 18.279 19.000 -0.052 0.000 0.986 24 A HN 0.531 nan 8.150 nan 0.000 0.505 25 P HA 0.158 nan 4.420 nan 0.000 0.261 25 P C 1.047 178.353 177.300 0.010 0.000 1.173 25 P CA 1.928 65.028 63.100 0.000 0.000 0.760 25 P CB 0.291 31.995 31.700 0.007 0.000 0.783 26 G N 1.656 110.475 108.800 0.031 0.000 2.162 26 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 26 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 26 G C 0.021 174.965 174.900 0.073 0.000 0.976 26 G CA 0.052 45.191 45.100 0.065 0.000 0.655 26 G HN 0.562 nan 8.290 nan 0.000 0.533 27 K N -0.236 120.158 120.400 -0.010 0.000 2.267 27 K HA 0.704 5.025 4.320 0.003 0.000 0.246 27 K C 0.414 176.788 176.600 -0.377 0.000 0.954 27 K CA -0.229 56.002 56.287 -0.093 0.000 0.824 27 K CB 2.173 34.614 32.500 -0.099 0.000 1.167 27 K HN 0.383 nan 8.250 nan 0.000 0.431 28 G N 0.974 109.355 108.800 -0.700 0.000 2.827 28 G HA2 0.610 4.572 3.960 0.003 0.000 0.296 28 G HA3 0.610 4.572 3.960 0.003 0.000 0.296 28 G C -1.316 173.102 174.900 -0.803 0.000 1.362 28 G CA -0.767 43.419 45.100 -1.524 0.000 0.809 28 G HN 0.431 nan 8.290 nan 0.000 0.522 29 I N 0.154 120.318 120.570 -0.676 0.000 2.493 29 I HA 0.394 4.566 4.170 0.003 0.000 0.298 29 I C -0.933 175.236 176.117 0.086 0.000 0.998 29 I CA -0.814 60.382 61.300 -0.174 0.000 1.137 29 I CB 2.132 40.060 38.000 -0.119 0.000 1.310 29 I HN 0.274 nan 8.210 nan 0.000 0.445 30 L N 6.299 127.610 121.223 0.146 0.000 2.262 30 L HA 0.604 4.946 4.340 0.003 0.000 0.288 30 L C 0.039 177.023 176.870 0.189 0.000 1.035 30 L CA -0.139 54.821 54.840 0.199 0.000 0.820 30 L CB 0.884 43.047 42.059 0.174 0.000 1.204 30 L HN 0.666 nan 8.230 nan 0.000 0.424 31 A N 4.842 127.783 122.820 0.202 0.000 2.316 31 A HA 0.693 5.015 4.320 0.003 0.000 0.311 31 A C 0.521 178.201 177.584 0.159 0.000 1.339 31 A CA 0.160 52.304 52.037 0.179 0.000 0.960 31 A CB 0.160 19.270 19.000 0.184 0.000 1.152 31 A HN 1.075 nan 8.150 nan 0.000 0.547 32 A N 2.977 125.889 122.820 0.155 0.000 2.676 32 A HA 0.379 4.700 4.320 0.003 0.000 0.297 32 A C 0.462 178.139 177.584 0.155 0.000 1.132 32 A CA 0.184 52.310 52.037 0.149 0.000 0.972 32 A CB -0.024 19.082 19.000 0.177 0.000 1.197 32 A HN 0.740 nan 8.150 nan 0.000 0.524 33 D N -0.331 120.156 120.400 0.145 0.000 2.395 33 D HA 0.072 4.714 4.640 0.003 0.000 0.226 33 D C -0.352 176.027 176.300 0.133 0.000 1.146 33 D CA -0.111 54.001 54.000 0.185 0.000 0.830 33 D CB -0.082 40.811 40.800 0.155 0.000 0.958 33 D HN 0.341 nan 8.370 nan 0.000 0.501 34 E N 1.038 121.263 120.200 0.042 0.000 2.414 34 E HA 0.127 4.479 4.350 0.003 0.000 0.263 34 E C 0.573 176.957 176.600 -0.361 0.000 1.000 34 E CA -0.052 56.296 56.400 -0.087 0.000 0.914 34 E CB 0.672 30.340 29.700 -0.053 0.000 0.948 34 E HN 0.288 nan 8.360 nan 0.000 0.444 35 S N 1.617 117.005 115.700 -0.520 0.000 2.624 35 S HA 0.311 4.783 4.470 0.003 0.000 0.263 35 S C 1.549 175.801 174.600 -0.580 0.000 1.287 35 S CA -0.460 57.110 58.200 -1.050 0.000 0.990 35 S CB 1.387 64.206 63.200 -0.634 0.000 0.950 35 S HN 0.597 nan 8.310 nan 0.000 0.561 36 G N 1.562 110.041 108.800 -0.536 0.000 2.574 36 G HA2 -0.189 3.773 3.960 0.003 0.000 0.220 36 G HA3 -0.189 3.773 3.960 0.003 0.000 0.220 36 G C -1.054 173.763 174.900 -0.139 0.000 1.173 36 G CA 1.276 46.252 45.100 -0.206 0.000 0.772 36 G HN 0.671 nan 8.290 nan 0.000 0.585 37 P HA -0.008 nan 4.420 nan 0.000 0.215 37 P C 2.141 179.382 177.300 -0.097 0.000 1.157 37 P CA 1.861 64.906 63.100 -0.092 0.000 0.863 37 P CB -0.256 31.398 31.700 -0.077 0.000 0.787 38 T N -0.539 113.940 114.554 -0.125 0.000 2.708 38 T HA -0.187 4.165 4.350 0.003 0.000 0.266 38 T C 1.773 176.416 174.700 -0.096 0.000 1.037 38 T CA 1.635 63.670 62.100 -0.108 0.000 1.146 38 T CB -0.801 67.999 68.868 -0.112 0.000 0.865 38 T HN 0.013 nan 8.240 nan 0.000 0.435 39 M N 1.557 121.092 119.600 -0.108 0.000 2.202 39 M HA 0.006 4.488 4.480 0.003 0.000 0.262 39 M C 2.198 178.456 176.300 -0.069 0.000 1.063 39 M CA 1.581 56.834 55.300 -0.078 0.000 1.097 39 M CB -0.912 31.652 32.600 -0.060 0.000 1.382 39 M HN 0.263 nan 8.290 nan 0.000 0.413 40 G N -0.250 108.511 108.800 -0.065 0.000 2.440 40 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 40 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 40 G C 1.656 176.522 174.900 -0.058 0.000 1.154 40 G CA 0.940 46.009 45.100 -0.051 0.000 0.767 40 G HN 0.490 nan 8.290 nan 0.000 0.552 41 K N -0.136 120.225 120.400 -0.065 0.000 2.057 41 K HA -0.033 4.288 4.320 0.003 0.000 0.206 41 K C 2.776 179.334 176.600 -0.070 0.000 1.050 41 K CA 0.679 56.927 56.287 -0.065 0.000 0.935 41 K CB -0.107 32.352 32.500 -0.069 0.000 0.715 41 K HN 0.042 nan 8.250 nan 0.000 0.439 42 R N 1.059 121.511 120.500 -0.080 0.000 2.081 42 R HA -0.054 4.288 4.340 0.003 0.000 0.235 42 R C 2.333 178.569 176.300 -0.106 0.000 1.131 42 R CA 1.096 57.138 56.100 -0.096 0.000 0.960 42 R CB -0.930 29.297 30.300 -0.121 0.000 0.856 42 R HN 0.257 nan 8.270 nan 0.000 0.436 43 L N 0.471 121.635 121.223 -0.099 0.000 2.072 43 L HA -0.111 4.231 4.340 0.003 0.000 0.205 43 L C 2.767 179.587 176.870 -0.084 0.000 1.079 43 L CA 1.146 55.933 54.840 -0.089 0.000 0.752 43 L CB -0.546 41.483 42.059 -0.050 0.000 0.906 43 L HN 0.233 nan 8.230 nan 0.000 0.436 44 Q N 0.774 120.532 119.800 -0.069 0.000 2.096 44 Q HA -0.284 4.058 4.340 0.003 0.000 0.204 44 Q C 1.668 177.629 176.000 -0.066 0.000 0.982 44 Q CA 2.333 58.099 55.803 -0.062 0.000 0.850 44 Q CB -0.020 28.687 28.738 -0.052 0.000 0.901 44 Q HN 0.684 nan 8.270 nan 0.000 0.422 45 D N -0.207 120.154 120.400 -0.066 0.000 2.312 45 D HA -0.156 4.486 4.640 0.003 0.000 0.211 45 D C 1.658 177.918 176.300 -0.066 0.000 0.964 45 D CA 1.069 55.034 54.000 -0.059 0.000 0.877 45 D CB -0.378 40.391 40.800 -0.052 0.000 0.924 45 D HN 0.620 nan 8.370 nan 0.000 0.515 46 I N -4.237 116.282 120.570 -0.084 0.000 3.883 46 I HA 0.465 4.637 4.170 0.003 0.000 0.326 46 I C 1.360 177.400 176.117 -0.128 0.000 1.283 46 I CA 0.180 61.418 61.300 -0.103 0.000 1.161 46 I CB -0.001 37.930 38.000 -0.115 0.000 1.012 46 I HN 0.073 nan 8.210 nan 0.000 0.421 47 G N 1.801 110.537 108.800 -0.107 0.000 2.160 47 G HA2 -0.188 3.773 3.960 0.003 0.000 0.244 47 G HA3 -0.188 3.773 3.960 0.003 0.000 0.244 47 G C -0.064 174.763 174.900 -0.123 0.000 1.022 47 G CA 0.203 45.242 45.100 -0.102 0.000 0.741 47 G HN 0.346 nan 8.290 nan 0.000 0.508 48 V N -0.131 119.704 119.914 -0.133 0.000 2.547 48 V HA 0.572 4.694 4.120 0.003 0.000 0.299 48 V C 0.602 176.653 176.094 -0.072 0.000 1.040 48 V CA -0.875 61.345 62.300 -0.134 0.000 0.913 48 V CB 1.996 33.695 31.823 -0.208 0.000 0.992 48 V HN 0.434 nan 8.190 nan 0.000 0.449 49 E N 2.720 122.891 120.200 -0.049 0.000 2.313 49 E HA 0.125 4.477 4.350 0.003 0.000 0.276 49 E C -0.158 176.442 176.600 0.000 0.000 1.031 49 E CA -0.527 55.859 56.400 -0.023 0.000 0.857 49 E CB 0.631 30.322 29.700 -0.016 0.000 1.040 49 E HN 0.650 nan 8.360 nan 0.000 0.408 50 N N 3.344 122.043 118.700 -0.001 0.000 2.739 50 N HA 0.024 4.765 4.740 0.003 0.000 0.266 50 N C -1.361 174.164 175.510 0.025 0.000 1.168 50 N CA 0.229 53.285 53.050 0.010 0.000 1.055 50 N CB 0.418 38.901 38.487 -0.007 0.000 1.393 50 N HN 0.305 nan 8.380 nan 0.000 0.514 51 T N 0.657 115.238 114.554 0.044 0.000 2.912 51 T HA 0.162 4.514 4.350 0.003 0.000 0.288 51 T C 1.072 175.817 174.700 0.076 0.000 1.030 51 T CA -0.673 61.459 62.100 0.053 0.000 1.020 51 T CB 1.191 70.089 68.868 0.049 0.000 1.056 51 T HN 0.541 nan 8.240 nan 0.000 0.480 52 E N 1.904 122.151 120.200 0.078 0.000 2.130 52 E HA -0.234 4.118 4.350 0.003 0.000 0.196 52 E C 1.151 177.820 176.600 0.115 0.000 0.998 52 E CA 2.172 58.632 56.400 0.100 0.000 0.806 52 E CB 0.004 29.762 29.700 0.096 0.000 0.738 52 E HN 0.788 nan 8.360 nan 0.000 0.459 53 D N -0.787 119.674 120.400 0.102 0.000 2.183 53 D HA -0.102 4.540 4.640 0.003 0.000 0.203 53 D C 1.723 178.111 176.300 0.146 0.000 0.969 53 D CA 0.987 55.055 54.000 0.113 0.000 0.842 53 D CB 0.054 40.908 40.800 0.089 0.000 0.957 53 D HN 0.113 nan 8.370 nan 0.000 0.484 54 N N 0.173 118.959 118.700 0.144 0.000 2.084 54 N HA -0.096 4.646 4.740 0.003 0.000 0.190 54 N C 1.674 177.326 175.510 0.237 0.000 1.030 54 N CA 0.837 54.007 53.050 0.199 0.000 0.849 54 N CB -0.059 38.518 38.487 0.150 0.000 1.012 54 N HN 0.207 nan 8.380 nan 0.000 0.423 55 R N 0.446 121.054 120.500 0.179 0.000 2.073 55 R HA -0.046 4.296 4.340 0.003 0.000 0.234 55 R C 2.236 178.639 176.300 0.171 0.000 1.134 55 R CA 0.966 57.172 56.100 0.176 0.000 0.952 55 R CB -0.326 30.057 30.300 0.138 0.000 0.850 55 R HN 0.259 nan 8.270 nan 0.000 0.433 56 R N 0.886 121.503 120.500 0.195 0.000 2.096 56 R HA -0.179 4.163 4.340 0.003 0.000 0.240 56 R C 2.230 178.660 176.300 0.217 0.000 1.139 56 R CA 1.709 57.971 56.100 0.269 0.000 0.952 56 R CB -0.288 30.146 30.300 0.223 0.000 0.854 56 R HN 0.256 nan 8.270 nan 0.000 0.436 57 A N 0.223 123.141 122.820 0.164 0.000 1.851 57 A HA -0.251 4.071 4.320 0.003 0.000 0.216 57 A C 2.053 179.556 177.584 -0.134 0.000 1.195 57 A CA 1.552 53.656 52.037 0.111 0.000 0.622 57 A CB -1.123 18.029 19.000 0.253 0.000 0.831 57 A HN 0.628 nan 8.150 nan 0.000 0.444 58 Y N 0.454 120.573 120.300 -0.303 0.000 2.256 58 Y HA -0.200 4.352 4.550 0.003 0.000 0.288 58 Y C 2.322 177.843 175.900 -0.631 0.000 1.155 58 Y CA 2.118 59.795 58.100 -0.704 0.000 1.203 58 Y CB -0.226 37.990 38.460 -0.406 0.000 0.980 58 Y HN 0.221 nan 8.280 nan 0.000 0.530 59 R N 0.245 120.329 120.500 -0.695 0.000 2.119 59 R HA -0.078 4.264 4.340 0.003 0.000 0.222 59 R C 2.390 177.820 176.300 -1.450 0.000 1.088 59 R CA 1.394 56.775 56.100 -1.197 0.000 0.984 59 R CB -0.706 29.053 30.300 -0.902 0.000 0.884 59 R HN 0.574 nan 8.270 nan 0.000 0.447 60 Q N 0.347 119.679 119.800 -0.780 0.000 2.084 60 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 60 Q C 1.937 177.678 176.000 -0.433 0.000 0.978 60 Q CA 1.575 57.132 55.803 -0.411 0.000 0.844 60 Q CB -0.174 28.591 28.738 0.045 0.000 0.898 60 Q HN 0.395 nan 8.270 nan 0.000 0.426 61 L N 0.361 121.258 121.223 -0.544 0.000 1.956 61 L HA -0.270 4.072 4.340 0.003 0.000 0.216 61 L C 2.297 178.871 176.870 -0.494 0.000 1.073 61 L CA 1.645 56.175 54.840 -0.517 0.000 0.762 61 L CB -0.451 41.169 42.059 -0.731 0.000 0.889 61 L HN 0.379 nan 8.230 nan 0.000 0.433 62 L N -0.869 119.914 121.223 -0.734 0.000 1.997 62 L HA -0.293 4.048 4.340 0.003 0.000 0.216 62 L C 2.559 179.295 176.870 -0.223 0.000 1.074 62 L CA 1.566 56.080 54.840 -0.543 0.000 0.763 62 L CB -0.791 40.797 42.059 -0.786 0.000 0.890 62 L HN 0.291 nan 8.230 nan 0.000 0.434 63 F N -0.135 119.599 119.950 -0.359 0.000 2.558 63 F HA -0.067 4.462 4.527 0.003 0.000 0.298 63 F C 2.685 178.387 175.800 -0.163 0.000 1.119 63 F CA 0.778 58.613 58.000 -0.274 0.000 1.451 63 F CB -1.206 37.560 39.000 -0.389 0.000 1.091 63 F HN 0.158 nan 8.300 nan 0.000 0.563 64 S N -2.081 113.618 115.700 -0.003 0.000 2.575 64 S HA 0.055 4.527 4.470 0.003 0.000 0.215 64 S C 0.829 175.425 174.600 -0.007 0.000 0.966 64 S CA -0.240 57.966 58.200 0.010 0.000 0.911 64 S CB -1.079 62.123 63.200 0.002 0.000 0.780 64 S HN 0.100 nan 8.310 nan 0.000 0.514 65 T N 3.847 118.387 114.554 -0.023 0.000 2.908 65 T HA 0.019 4.371 4.350 0.003 0.000 0.325 65 T C 0.002 174.703 174.700 0.002 0.000 1.092 65 T CA 0.171 62.260 62.100 -0.019 0.000 1.125 65 T CB 0.016 68.870 68.868 -0.024 0.000 1.016 65 T HN 0.420 nan 8.240 nan 0.000 0.550 66 D N 2.702 123.104 120.400 0.004 0.000 2.583 66 D HA -0.039 4.602 4.640 0.003 0.000 0.232 66 D C -1.257 175.051 176.300 0.013 0.000 1.128 66 D CA -1.716 52.290 54.000 0.010 0.000 0.859 66 D CB 0.793 41.600 40.800 0.012 0.000 1.169 66 D HN 0.132 nan 8.370 nan 0.000 0.481 67 P HA -0.150 nan 4.420 nan 0.000 0.226 67 P C 1.045 178.354 177.300 0.014 0.000 1.146 67 P CA 0.928 64.035 63.100 0.012 0.000 0.773 67 P CB 0.064 31.771 31.700 0.011 0.000 0.772 68 K N 0.014 120.424 120.400 0.016 0.000 2.280 68 K HA -0.131 4.190 4.320 0.003 0.000 0.202 68 K C 1.873 178.488 176.600 0.025 0.000 1.047 68 K CA 0.464 56.763 56.287 0.020 0.000 0.942 68 K CB -0.651 31.861 32.500 0.020 0.000 0.739 68 K HN -0.001 nan 8.250 nan 0.000 0.457 69 L N 0.915 122.153 121.223 0.025 0.000 2.081 69 L HA -0.150 4.192 4.340 0.003 0.000 0.212 69 L C 2.065 178.957 176.870 0.036 0.000 1.080 69 L CA 2.008 56.869 54.840 0.034 0.000 0.754 69 L CB -0.591 41.487 42.059 0.032 0.000 0.893 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 A N -1.226 121.608 122.820 0.023 0.000 2.178 70 A HA -0.207 4.115 4.320 0.003 0.000 0.218 70 A C 2.106 179.700 177.584 0.017 0.000 1.157 70 A CA 1.571 53.617 52.037 0.015 0.000 0.689 70 A CB -0.623 18.380 19.000 0.005 0.000 0.787 70 A HN 0.652 nan 8.150 nan 0.000 0.465 71 E N -0.470 119.746 120.200 0.027 0.000 2.208 71 E HA -0.082 4.270 4.350 0.003 0.000 0.193 71 E C 0.885 177.511 176.600 0.043 0.000 0.988 71 E CA 0.900 57.317 56.400 0.029 0.000 0.828 71 E CB 0.058 29.778 29.700 0.032 0.000 0.763 71 E HN 0.614 nan 8.360 nan 0.000 0.478 72 N N -0.600 118.139 118.700 0.064 0.000 2.168 72 N HA 0.083 4.825 4.740 0.003 0.000 0.216 72 N C -0.422 175.164 175.510 0.127 0.000 1.259 72 N CA 0.119 53.238 53.050 0.115 0.000 0.902 72 N CB 1.611 40.188 38.487 0.149 0.000 1.079 72 N HN -0.008 nan 8.380 nan 0.000 0.507 73 I N 2.137 122.751 120.570 0.073 0.000 2.359 73 I HA 0.151 4.323 4.170 0.003 0.000 0.284 73 I C 1.410 177.518 176.117 -0.015 0.000 1.018 73 I CA -0.034 61.292 61.300 0.043 0.000 1.173 73 I CB 1.201 39.250 38.000 0.082 0.000 1.326 73 I HN -0.075 nan 8.210 nan 0.000 0.462 74 S N 3.865 119.520 115.700 -0.077 0.000 2.425 74 S HA 0.220 4.692 4.470 0.003 0.000 0.225 74 S C 0.888 175.454 174.600 -0.056 0.000 1.024 74 S CA 0.269 58.416 58.200 -0.088 0.000 0.951 74 S CB 0.440 63.546 63.200 -0.157 0.000 0.796 74 S HN 0.706 nan 8.310 nan 0.000 0.498 75 G N -0.220 108.557 108.800 -0.038 0.000 2.698 75 G HA2 0.556 4.518 3.960 0.003 0.000 0.293 75 G HA3 0.556 4.518 3.960 0.003 0.000 0.293 75 G C -1.991 172.997 174.900 0.146 0.000 1.437 75 G CA -0.604 44.553 45.100 0.096 0.000 0.852 75 G HN 0.233 nan 8.290 nan 0.000 0.499 76 V N 1.170 121.193 119.914 0.181 0.000 2.531 76 V HA 0.450 4.572 4.120 0.003 0.000 0.301 76 V C -0.198 175.940 176.094 0.073 0.000 1.034 76 V CA -0.595 61.771 62.300 0.109 0.000 0.865 76 V CB 1.628 33.433 31.823 -0.029 0.000 0.995 76 V HN 0.658 nan 8.190 nan 0.000 0.424 77 I N 5.639 126.276 120.570 0.111 0.000 2.342 77 I HA 0.377 4.549 4.170 0.003 0.000 0.291 77 I C -0.290 175.830 176.117 0.005 0.000 1.010 77 I CA -0.084 61.209 61.300 -0.011 0.000 1.308 77 I CB 0.867 38.917 38.000 0.084 0.000 1.400 77 I HN 0.327 nan 8.210 nan 0.000 0.488 78 L N 5.716 126.891 121.223 -0.080 0.000 2.334 78 L HA 0.482 4.824 4.340 0.003 0.000 0.272 78 L C -0.456 176.439 176.870 0.043 0.000 1.020 78 L CA -0.749 54.090 54.840 -0.001 0.000 0.812 78 L CB 1.740 43.732 42.059 -0.111 0.000 1.264 78 L HN 0.424 nan 8.230 nan 0.000 0.439 79 F N 0.108 120.064 119.950 0.010 0.000 2.385 79 F HA 0.208 4.736 4.527 0.003 0.000 0.336 79 F C 1.430 177.280 175.800 0.083 0.000 1.100 79 F CA -0.080 57.949 58.000 0.048 0.000 1.116 79 F CB 0.817 39.864 39.000 0.078 0.000 1.166 79 F HN 0.537 nan 8.300 nan 0.000 0.511 80 H N 2.527 121.097 119.070 -0.832 0.000 2.330 80 H HA -0.286 4.272 4.556 0.003 0.000 0.290 80 H C 2.140 177.419 175.328 -0.082 0.000 1.111 80 H CA 2.687 58.483 56.048 -0.419 0.000 1.226 80 H CB -0.076 29.432 29.762 -0.424 0.000 1.355 80 H HN 0.848 nan 8.280 nan 0.000 0.485 81 E N -0.848 119.346 120.200 -0.010 0.000 2.049 81 E HA -0.220 4.132 4.350 0.003 0.000 0.198 81 E C 2.013 178.767 176.600 0.256 0.000 1.007 81 E CA 2.258 58.832 56.400 0.290 0.000 0.809 81 E CB -0.226 29.784 29.700 0.517 0.000 0.749 81 E HN 0.622 nan 8.360 nan 0.000 0.450 82 T N 1.678 116.404 114.554 0.287 0.000 2.759 82 T HA -0.190 4.161 4.350 0.003 0.000 0.269 82 T C 1.810 176.621 174.700 0.185 0.000 1.042 82 T CA 1.237 63.529 62.100 0.321 0.000 1.140 82 T CB -0.379 68.706 68.868 0.361 0.000 0.864 82 T HN 0.194 nan 8.240 nan 0.000 0.455 83 L N 0.322 121.488 121.223 -0.095 0.000 2.261 83 L HA -0.066 4.276 4.340 0.003 0.000 0.216 83 L C 1.125 177.619 176.870 -0.627 0.000 1.114 83 L CA 1.595 56.170 54.840 -0.442 0.000 0.777 83 L CB -0.571 41.061 42.059 -0.711 0.000 0.910 83 L HN 0.318 nan 8.230 nan 0.000 0.440 84 Y N -1.428 118.853 120.300 -0.031 0.000 2.531 84 Y HA 0.344 4.896 4.550 0.003 0.000 0.249 84 Y C 1.009 176.873 175.900 -0.060 0.000 1.168 84 Y CA -0.703 57.368 58.100 -0.049 0.000 1.226 84 Y CB -0.212 38.205 38.460 -0.071 0.000 1.177 84 Y HN 0.219 nan 8.280 nan 0.000 0.527 85 Q N 0.919 120.727 119.800 0.013 0.000 2.249 85 Q HA 0.448 4.790 4.340 0.003 0.000 0.226 85 Q C -0.525 175.130 176.000 -0.575 0.000 0.983 85 Q CA -0.478 55.201 55.803 -0.207 0.000 0.930 85 Q CB 1.240 29.898 28.738 -0.133 0.000 1.193 85 Q HN 0.163 nan 8.270 nan 0.000 0.508 86 K N -0.297 119.674 120.400 -0.715 0.000 2.443 86 K HA 0.651 4.973 4.320 0.003 0.000 0.251 86 K C -1.102 175.092 176.600 -0.678 0.000 0.972 86 K CA -0.786 55.118 56.287 -0.638 0.000 0.833 86 K CB 1.838 34.182 32.500 -0.260 0.000 1.317 86 K HN 0.628 nan 8.250 nan 0.000 0.441 87 A N 0.693 123.310 122.820 -0.339 0.000 2.310 87 A HA 0.074 4.396 4.320 0.003 0.000 0.260 87 A C 0.414 177.986 177.584 -0.020 0.000 1.112 87 A CA 0.001 52.030 52.037 -0.013 0.000 0.804 87 A CB -0.002 19.083 19.000 0.142 0.000 1.081 87 A HN 0.836 nan 8.150 nan 0.000 0.499 88 D N 0.086 120.511 120.400 0.041 0.000 2.123 88 D HA -0.162 4.480 4.640 0.003 0.000 0.196 88 D C 1.188 177.499 176.300 0.017 0.000 0.992 88 D CA 2.035 56.054 54.000 0.032 0.000 0.833 88 D CB -0.297 40.534 40.800 0.051 0.000 0.954 88 D HN 0.742 nan 8.370 nan 0.000 0.455 89 D N -0.986 119.428 120.400 0.022 0.000 2.363 89 D HA 0.104 4.746 4.640 0.003 0.000 0.226 89 D C 1.242 177.544 176.300 0.003 0.000 1.020 89 D CA 0.805 54.815 54.000 0.016 0.000 0.892 89 D CB -0.348 40.467 40.800 0.024 0.000 0.900 89 D HN 0.185 nan 8.370 nan 0.000 0.531 90 G N -0.391 108.401 108.800 -0.013 0.000 2.204 90 G HA2 -0.215 3.747 3.960 0.003 0.000 0.244 90 G HA3 -0.215 3.747 3.960 0.003 0.000 0.244 90 G C -0.082 174.798 174.900 -0.034 0.000 1.062 90 G CA 0.152 45.231 45.100 -0.035 0.000 0.798 90 G HN 0.396 nan 8.290 nan 0.000 0.496 91 T N 1.991 116.529 114.554 -0.026 0.000 2.743 91 T HA 0.525 4.877 4.350 0.003 0.000 0.292 91 T C -2.212 172.469 174.700 -0.032 0.000 0.972 91 T CA -1.114 60.981 62.100 -0.008 0.000 0.967 91 T CB 2.065 70.951 68.868 0.031 0.000 0.926 91 T HN 0.110 nan 8.240 nan 0.000 0.459 92 P HA 0.026 nan 4.420 nan 0.000 0.262 92 P C 0.566 177.886 177.300 0.034 0.000 1.182 92 P CA -0.184 62.874 63.100 -0.071 0.000 0.761 92 P CB 0.251 31.927 31.700 -0.040 0.000 0.795 93 F N 2.724 122.677 119.950 0.006 0.000 2.120 93 F HA -0.248 4.281 4.527 0.003 0.000 0.300 93 F C 2.402 178.115 175.800 -0.146 0.000 1.095 93 F CA 1.731 59.732 58.000 0.002 0.000 1.249 93 F CB -1.894 37.182 39.000 0.127 0.000 0.995 93 F HN 0.343 nan 8.300 nan 0.000 0.480 94 A N -0.565 122.274 122.820 0.032 0.000 1.933 94 A HA -0.242 4.079 4.320 0.003 0.000 0.218 94 A C 2.265 179.808 177.584 -0.067 0.000 1.175 94 A CA 1.830 53.813 52.037 -0.090 0.000 0.628 94 A CB -0.849 18.078 19.000 -0.121 0.000 0.814 94 A HN 0.464 nan 8.150 nan 0.000 0.444 95 E N -0.169 120.017 120.200 -0.023 0.000 2.072 95 E HA -0.133 4.219 4.350 0.003 0.000 0.190 95 E C 1.885 178.481 176.600 -0.006 0.000 0.982 95 E CA 1.000 57.392 56.400 -0.013 0.000 0.803 95 E CB -0.219 29.481 29.700 -0.000 0.000 0.755 95 E HN 0.658 nan 8.360 nan 0.000 0.453 96 I N 1.078 121.661 120.570 0.022 0.000 2.091 96 I HA -0.346 3.826 4.170 0.003 0.000 0.239 96 I C 2.536 178.636 176.117 -0.028 0.000 1.061 96 I CA 1.194 62.512 61.300 0.030 0.000 1.317 96 I CB -0.374 37.694 38.000 0.114 0.000 1.031 96 I HN 0.227 nan 8.210 nan 0.000 0.401 97 L N 0.379 121.540 121.223 -0.103 0.000 2.012 97 L HA -0.243 4.099 4.340 0.003 0.000 0.210 97 L C 2.639 179.453 176.870 -0.093 0.000 1.073 97 L CA 1.603 56.349 54.840 -0.157 0.000 0.748 97 L CB -0.653 41.210 42.059 -0.327 0.000 0.891 97 L HN 0.230 nan 8.230 nan 0.000 0.431 98 K N 0.115 120.469 120.400 -0.077 0.000 2.097 98 K HA -0.200 4.122 4.320 0.003 0.000 0.206 98 K C 2.163 178.745 176.600 -0.029 0.000 1.049 98 K CA 1.182 57.440 56.287 -0.049 0.000 0.933 98 K CB -0.081 32.394 32.500 -0.043 0.000 0.717 98 K HN 0.143 nan 8.250 nan 0.000 0.442 99 K N 1.365 121.751 120.400 -0.023 0.000 2.147 99 K HA -0.094 4.228 4.320 0.003 0.000 0.205 99 K C 1.482 178.076 176.600 -0.010 0.000 1.049 99 K CA 1.226 57.506 56.287 -0.011 0.000 0.936 99 K CB 0.172 32.670 32.500 -0.003 0.000 0.722 99 K HN 0.010 nan 8.250 nan 0.000 0.446 100 K N -0.928 119.462 120.400 -0.015 0.000 2.487 100 K HA 0.068 4.390 4.320 0.003 0.000 0.192 100 K C 0.668 177.260 176.600 -0.014 0.000 1.027 100 K CA 0.581 56.861 56.287 -0.012 0.000 1.054 100 K CB 0.480 32.971 32.500 -0.014 0.000 0.824 100 K HN 0.337 nan 8.250 nan 0.000 0.510 101 G N 1.849 110.639 108.800 -0.017 0.000 2.143 101 G HA2 -0.265 3.697 3.960 0.003 0.000 0.248 101 G HA3 -0.265 3.697 3.960 0.003 0.000 0.248 101 G C 0.096 174.986 174.900 -0.018 0.000 0.991 101 G CA -0.177 44.914 45.100 -0.015 0.000 0.689 101 G HN 0.252 nan 8.290 nan 0.000 0.522 102 I N 1.018 121.571 120.570 -0.028 0.000 2.428 102 I HA 0.369 4.541 4.170 0.003 0.000 0.289 102 I C 1.061 177.168 176.117 -0.017 0.000 1.019 102 I CA -0.723 60.560 61.300 -0.028 0.000 1.351 102 I CB 0.969 38.939 38.000 -0.050 0.000 1.412 102 I HN -0.013 nan 8.210 nan 0.000 0.513 103 I N 6.407 126.994 120.570 0.029 0.000 2.428 103 I HA 0.222 4.394 4.170 0.003 0.000 0.289 103 I C -0.106 176.096 176.117 0.141 0.000 1.019 103 I CA -0.421 60.935 61.300 0.093 0.000 1.351 103 I CB 0.798 38.879 38.000 0.134 0.000 1.412 103 I HN 0.298 nan 8.210 nan 0.000 0.513 104 L N 5.420 126.661 121.223 0.029 0.000 2.289 104 L HA 0.578 4.920 4.340 0.003 0.000 0.285 104 L C 0.483 177.078 176.870 -0.458 0.000 1.049 104 L CA -0.375 54.370 54.840 -0.159 0.000 0.804 104 L CB 1.268 43.215 42.059 -0.188 0.000 1.195 104 L HN 0.688 nan 8.230 nan 0.000 0.428 105 G N 2.898 111.147 108.800 -0.918 0.000 2.473 105 G HA2 0.686 4.648 3.960 0.003 0.000 0.321 105 G HA3 0.686 4.648 3.960 0.003 0.000 0.321 105 G C -1.671 172.782 174.900 -0.744 0.000 1.200 105 G CA -0.377 43.739 45.100 -1.640 0.000 0.963 105 G HN 0.403 nan 8.290 nan 0.000 0.483 106 I N -0.012 120.200 120.570 -0.597 0.000 2.569 106 I HA 0.427 4.599 4.170 0.003 0.000 0.290 106 I C -0.318 175.637 176.117 -0.271 0.000 1.088 106 I CA -1.216 59.807 61.300 -0.461 0.000 1.047 106 I CB 2.085 39.634 38.000 -0.752 0.000 1.237 106 I HN 0.353 nan 8.210 nan 0.000 0.421 107 K N 6.523 126.821 120.400 -0.170 0.000 2.349 107 K HA 0.308 4.630 4.320 0.003 0.000 0.288 107 K C 0.352 176.926 176.600 -0.043 0.000 1.058 107 K CA 0.103 56.362 56.287 -0.046 0.000 0.953 107 K CB 0.918 33.437 32.500 0.033 0.000 0.997 107 K HN 0.639 nan 8.250 nan 0.000 0.477 108 V N 0.423 120.362 119.914 0.042 0.000 3.605 108 V HA 0.081 4.203 4.120 0.003 0.000 0.284 108 V C 0.259 176.383 176.094 0.050 0.000 1.386 108 V CA 0.056 62.439 62.300 0.138 0.000 1.053 108 V CB -0.480 31.533 31.823 0.316 0.000 0.857 108 V HN 0.795 nan 8.190 nan 0.000 0.436 109 D N 0.776 121.046 120.400 -0.216 0.000 2.360 109 D HA 0.217 4.859 4.640 0.003 0.000 0.242 109 D C 0.282 176.352 176.300 -0.383 0.000 1.184 109 D CA -0.326 53.231 54.000 -0.737 0.000 0.930 109 D CB 0.687 40.659 40.800 -1.380 0.000 1.161 109 D HN 0.236 nan 8.370 nan 0.000 0.447 110 K N 0.486 120.635 120.400 -0.419 0.000 2.726 110 K HA 0.405 4.727 4.320 0.003 0.000 0.209 110 K C 0.215 176.689 176.600 -0.211 0.000 1.082 110 K CA -0.283 55.877 56.287 -0.211 0.000 1.081 110 K CB 0.677 33.099 32.500 -0.129 0.000 0.830 110 K HN 0.737 nan 8.250 nan 0.000 0.470 111 G N 0.860 109.489 108.800 -0.284 0.000 2.728 111 G HA2 -0.242 3.720 3.960 0.003 0.000 0.294 111 G HA3 -0.242 3.720 3.960 0.003 0.000 0.294 111 G C -0.340 174.423 174.900 -0.228 0.000 1.342 111 G CA -0.520 44.449 45.100 -0.218 0.000 0.866 111 G HN 0.214 nan 8.290 nan 0.000 0.534 112 V N -1.954 117.854 119.914 -0.176 0.000 2.743 112 V HA 0.896 5.018 4.120 0.003 0.000 0.301 112 V C 0.891 176.871 176.094 -0.189 0.000 1.057 112 V CA 0.032 62.228 62.300 -0.174 0.000 1.006 112 V CB 1.170 32.902 31.823 -0.151 0.000 1.024 112 V HN 2.277 nan 8.190 nan 0.000 0.473 113 V N 0.123 119.916 119.914 -0.202 0.000 2.841 113 V HA 0.753 4.874 4.120 0.003 0.000 0.310 113 V C -2.774 173.151 176.094 -0.283 0.000 1.090 113 V CA -2.294 59.879 62.300 -0.212 0.000 0.930 113 V CB 1.819 33.570 31.823 -0.120 0.000 1.014 113 V HN 0.864 nan 8.190 nan 0.000 0.425 114 P HA 0.300 nan 4.420 nan 0.000 0.271 114 P C -0.622 176.659 177.300 -0.031 0.000 1.216 114 P CA -0.091 62.822 63.100 -0.312 0.000 0.776 114 P CB 0.933 32.535 31.700 -0.164 0.000 0.881 115 L N 3.873 125.125 121.223 0.048 0.000 2.283 115 L HA 0.261 4.603 4.340 0.003 0.000 0.287 115 L C 0.833 177.810 176.870 0.179 0.000 1.073 115 L CA -0.902 53.999 54.840 0.102 0.000 0.822 115 L CB -0.293 41.808 42.059 0.070 0.000 1.186 115 L HN 0.305 nan 8.230 nan 0.000 0.436 116 F N 3.407 123.378 119.950 0.036 0.000 2.578 116 F HA 0.343 4.871 4.527 0.002 0.000 0.381 116 F C 1.269 177.096 175.800 0.045 0.000 1.069 116 F CA 0.945 58.972 58.000 0.044 0.000 1.231 116 F CB 0.573 39.590 39.000 0.029 0.000 1.086 116 F HN 0.715 nan 8.300 nan 0.000 0.564 117 G N 3.024 111.549 108.800 -0.459 0.000 2.241 117 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 117 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 117 G C 0.382 175.196 174.900 -0.143 0.000 0.998 117 G CA 0.252 45.119 45.100 -0.389 0.000 0.621 117 G HN 1.208 nan 8.290 nan 0.000 0.519 118 S N 0.067 115.741 115.700 -0.044 0.000 2.614 118 S HA 0.500 4.972 4.470 0.003 0.000 0.265 118 S C 0.319 174.926 174.600 0.011 0.000 1.303 118 S CA 0.260 58.467 58.200 0.011 0.000 1.000 118 S CB 1.180 64.418 63.200 0.063 0.000 0.935 118 S HN 0.359 nan 8.310 nan 0.000 0.551 119 E N 1.133 121.341 120.200 0.013 0.000 2.148 119 E HA 0.103 4.455 4.350 0.003 0.000 0.308 119 E C -0.872 175.730 176.600 0.003 0.000 1.278 119 E CA -0.137 56.261 56.400 -0.003 0.000 1.368 119 E CB -0.574 29.123 29.700 -0.005 0.000 1.229 119 E HN 0.568 nan 8.360 nan 0.000 0.494 120 D N 1.456 121.862 120.400 0.009 0.000 2.835 120 D HA -0.153 4.488 4.640 0.003 0.000 0.230 120 D C -0.385 176.042 176.300 0.211 0.000 1.130 120 D CA 1.072 55.022 54.000 -0.083 0.000 0.738 120 D CB -0.958 39.667 40.800 -0.291 0.000 1.090 120 D HN 0.523 nan 8.370 nan 0.000 0.433 121 E N -0.773 119.615 120.200 0.314 0.000 2.239 121 E HA 0.667 5.019 4.350 0.003 0.000 0.261 121 E C 0.522 177.266 176.600 0.240 0.000 1.016 121 E CA -1.058 55.507 56.400 0.274 0.000 0.882 121 E CB 2.268 32.043 29.700 0.125 0.000 1.190 121 E HN 0.102 nan 8.360 nan 0.000 0.415 122 V N -2.255 117.714 119.914 0.091 0.000 3.160 122 V HA 0.765 4.887 4.120 0.003 0.000 0.310 122 V C -0.445 175.632 176.094 -0.028 0.000 1.181 122 V CA -0.581 61.681 62.300 -0.064 0.000 1.047 122 V CB 1.821 33.534 31.823 -0.183 0.000 1.068 122 V HN 0.690 nan 8.190 nan 0.000 0.441 123 T N -0.217 114.304 114.554 -0.055 0.000 2.831 123 T HA 0.685 5.036 4.350 0.003 0.000 0.287 123 T C -0.606 174.073 174.700 -0.035 0.000 1.070 123 T CA -0.114 61.979 62.100 -0.012 0.000 1.010 123 T CB 2.061 70.938 68.868 0.014 0.000 1.264 123 T HN 1.089 nan 8.240 nan 0.000 0.532 124 T N 2.305 116.873 114.554 0.024 0.000 2.823 124 T HA 0.557 4.909 4.350 0.003 0.000 0.279 124 T C -0.538 174.170 174.700 0.014 0.000 0.998 124 T CA -0.686 61.369 62.100 -0.075 0.000 0.994 124 T CB 1.385 70.131 68.868 -0.205 0.000 0.960 124 T HN 0.684 nan 8.240 nan 0.000 0.448 125 Q N 0.905 120.620 119.800 -0.141 0.000 2.241 125 Q HA 0.758 5.099 4.340 0.003 0.000 0.262 125 Q C 0.415 176.317 176.000 -0.163 0.000 1.014 125 Q CA -1.061 54.723 55.803 -0.031 0.000 0.885 125 Q CB 1.577 30.292 28.738 -0.038 0.000 1.311 125 Q HN 0.829 nan 8.270 nan 0.000 0.461 126 G N 0.184 109.046 108.800 0.104 0.000 2.456 126 G HA2 -0.144 3.818 3.960 0.003 0.000 0.208 126 G HA3 -0.144 3.818 3.960 0.003 0.000 0.208 126 G C 0.305 175.448 174.900 0.404 0.000 1.004 126 G CA 0.002 45.188 45.100 0.143 0.000 0.791 126 G HN 0.513 nan 8.290 nan 0.000 0.537 127 L N 0.502 121.964 121.223 0.399 0.000 2.217 127 L HA 0.151 4.493 4.340 0.003 0.000 0.211 127 L C 0.599 177.555 176.870 0.144 0.000 1.107 127 L CA 0.386 55.371 54.840 0.241 0.000 0.783 127 L CB -0.335 41.803 42.059 0.133 0.000 0.919 127 L HN 0.072 nan 8.230 nan 0.000 0.442 128 D N 1.445 121.914 120.400 0.115 0.000 2.434 128 D HA -0.020 4.622 4.640 0.003 0.000 0.252 128 D C 0.400 176.737 176.300 0.062 0.000 1.185 128 D CA 0.545 54.586 54.000 0.068 0.000 0.886 128 D CB 0.356 41.183 40.800 0.045 0.000 1.148 128 D HN 0.101 nan 8.370 nan 0.000 0.483 129 D N 1.163 121.591 120.400 0.046 0.000 2.811 129 D HA -0.225 4.417 4.640 0.003 0.000 0.231 129 D C 1.352 177.681 176.300 0.048 0.000 1.157 129 D CA 0.171 54.190 54.000 0.032 0.000 0.716 129 D CB -0.865 39.941 40.800 0.010 0.000 1.077 129 D HN 0.319 nan 8.370 nan 0.000 0.428 130 L N 0.228 121.500 121.223 0.082 0.000 2.083 130 L HA -0.068 4.274 4.340 0.003 0.000 0.209 130 L C 2.484 179.407 176.870 0.089 0.000 1.083 130 L CA 2.536 57.449 54.840 0.122 0.000 0.752 130 L CB -0.419 41.746 42.059 0.178 0.000 0.899 130 L HN 0.196 nan 8.230 nan 0.000 0.433 131 A N -0.416 122.437 122.820 0.055 0.000 1.858 131 A HA -0.141 4.181 4.320 0.003 0.000 0.216 131 A C 2.455 180.054 177.584 0.025 0.000 1.190 131 A CA 1.916 53.975 52.037 0.038 0.000 0.617 131 A CB -1.243 17.771 19.000 0.023 0.000 0.827 131 A HN 0.545 nan 8.150 nan 0.000 0.443 132 A N -0.663 122.162 122.820 0.010 0.000 1.972 132 A HA -0.135 4.187 4.320 0.003 0.000 0.219 132 A C 2.232 179.787 177.584 -0.049 0.000 1.169 132 A CA 1.645 53.672 52.037 -0.016 0.000 0.635 132 A CB -0.405 18.583 19.000 -0.021 0.000 0.810 132 A HN 0.540 nan 8.150 nan 0.000 0.446 133 R N -1.218 119.257 120.500 -0.043 0.000 2.066 133 R HA -0.104 4.238 4.340 0.003 0.000 0.232 133 R C 2.254 178.483 176.300 -0.118 0.000 1.131 133 R CA 1.649 57.667 56.100 -0.137 0.000 0.955 133 R CB -0.681 29.602 30.300 -0.029 0.000 0.851 133 R HN 0.593 nan 8.270 nan 0.000 0.432 134 C N -0.084 119.265 119.300 0.081 0.000 2.429 134 C HA -0.063 4.399 4.460 0.003 0.000 0.277 134 C C 2.859 177.908 174.990 0.099 0.000 1.262 134 C CA 0.723 59.843 59.018 0.171 0.000 1.733 134 C CB -0.955 26.871 27.740 0.143 0.000 2.010 134 C HN 0.629 nan 8.230 nan 0.000 0.483 135 A N 0.026 122.869 122.820 0.037 0.000 1.892 135 A HA -0.310 4.012 4.320 0.003 0.000 0.218 135 A C 2.052 179.645 177.584 0.015 0.000 1.188 135 A CA 2.487 54.537 52.037 0.022 0.000 0.631 135 A CB -0.758 18.244 19.000 0.003 0.000 0.822 135 A HN 0.614 nan 8.150 nan 0.000 0.447 136 Q N -1.464 118.315 119.800 -0.036 0.000 2.046 136 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 136 Q C 1.809 177.822 176.000 0.022 0.000 0.975 136 Q CA 1.975 57.743 55.803 -0.057 0.000 0.836 136 Q CB -0.577 28.064 28.738 -0.162 0.000 0.896 136 Q HN 0.676 nan 8.270 nan 0.000 0.428 137 Y N 0.469 120.808 120.300 0.064 0.000 2.165 137 Y HA -0.181 4.371 4.550 0.003 0.000 0.286 137 Y C 2.234 178.136 175.900 0.002 0.000 1.155 137 Y CA 1.604 59.726 58.100 0.037 0.000 1.164 137 Y CB -0.634 37.843 38.460 0.029 0.000 0.978 137 Y HN 0.143 nan 8.280 nan 0.000 0.513 138 K N 0.913 121.411 120.400 0.163 0.000 2.002 138 K HA -0.157 4.165 4.320 0.003 0.000 0.209 138 K C 1.849 178.486 176.600 0.062 0.000 1.048 138 K CA 1.730 58.070 56.287 0.088 0.000 0.930 138 K CB -0.221 32.321 32.500 0.070 0.000 0.714 138 K HN 0.161 nan 8.250 nan 0.000 0.438 139 K N 0.224 120.660 120.400 0.059 0.000 2.113 139 K HA -0.143 4.179 4.320 0.003 0.000 0.208 139 K C 1.040 177.669 176.600 0.050 0.000 1.047 139 K CA 1.568 57.881 56.287 0.044 0.000 0.928 139 K CB -0.155 32.366 32.500 0.036 0.000 0.716 139 K HN 0.245 nan 8.250 nan 0.000 0.446 140 D N -0.807 119.638 120.400 0.075 0.000 2.336 140 D HA 0.047 4.689 4.640 0.003 0.000 0.229 140 D C 0.883 177.181 176.300 -0.003 0.000 1.061 140 D CA 0.666 54.704 54.000 0.063 0.000 0.875 140 D CB 0.692 41.574 40.800 0.137 0.000 0.904 140 D HN 0.442 nan 8.370 nan 0.000 0.525 141 G N -0.225 108.577 108.800 0.003 0.000 2.148 141 G HA2 -0.247 3.715 3.960 0.003 0.000 0.203 141 G HA3 -0.247 3.715 3.960 0.003 0.000 0.203 141 G C 0.352 175.226 174.900 -0.043 0.000 0.993 141 G CA -0.172 44.913 45.100 -0.025 0.000 0.661 141 G HN 0.360 nan 8.290 nan 0.000 0.518 142 C N 0.860 120.139 119.300 -0.035 0.000 2.401 142 C HA 0.663 5.125 4.460 0.003 0.000 0.365 142 C C 1.014 175.993 174.990 -0.020 0.000 1.250 142 C CA -0.187 58.779 59.018 -0.085 0.000 2.131 142 C CB 1.200 28.857 27.740 -0.138 0.000 2.445 142 C HN 0.452 nan 8.230 nan 0.000 0.550 143 D N 0.084 120.484 120.400 -0.000 0.000 2.498 143 D HA 0.170 4.812 4.640 0.003 0.000 0.223 143 D C -0.146 176.268 176.300 0.190 0.000 1.125 143 D CA 0.509 54.568 54.000 0.098 0.000 0.835 143 D CB 0.597 41.470 40.800 0.121 0.000 1.086 143 D HN 0.603 nan 8.370 nan 0.000 0.510 144 F N 0.468 120.415 119.950 -0.006 0.000 2.629 144 F HA 0.811 5.339 4.527 0.003 0.000 0.316 144 F C -1.322 174.492 175.800 0.023 0.000 1.081 144 F CA -1.564 56.440 58.000 0.007 0.000 0.954 144 F CB 1.332 40.330 39.000 -0.002 0.000 1.337 144 F HN -0.195 nan 8.300 nan 0.000 0.474 145 A N 1.930 124.861 122.820 0.185 0.000 2.469 145 A HA 0.756 5.077 4.320 0.003 0.000 0.299 145 A C -1.595 176.182 177.584 0.321 0.000 1.098 145 A CA -0.907 51.216 52.037 0.143 0.000 0.737 145 A CB 2.027 21.174 19.000 0.245 0.000 1.312 145 A HN 0.819 nan 8.150 nan 0.000 0.414 146 K N 1.329 121.873 120.400 0.240 0.000 2.324 146 K HA 0.443 4.765 4.320 0.003 0.000 0.253 146 K C -2.160 174.527 176.600 0.146 0.000 0.932 146 K CA -0.377 56.045 56.287 0.225 0.000 0.799 146 K CB 1.768 34.348 32.500 0.133 0.000 1.154 146 K HN 0.805 nan 8.250 nan 0.000 0.425 147 W N 6.232 127.393 121.300 -0.232 0.000 3.036 147 W HA 0.319 4.981 4.660 0.003 0.000 0.337 147 W C -1.605 174.740 176.519 -0.290 0.000 1.055 147 W CA -0.545 56.499 57.345 -0.501 0.000 1.248 147 W CB 1.022 29.626 29.460 -1.426 0.000 1.335 147 W HN 0.670 nan 8.180 nan 0.000 0.446 148 R N 5.214 125.606 120.500 -0.180 0.000 2.255 148 R HA 0.594 4.936 4.340 0.003 0.000 0.326 148 R C -1.016 175.228 176.300 -0.094 0.000 0.986 148 R CA -0.019 56.036 56.100 -0.074 0.000 0.847 148 R CB 0.804 31.056 30.300 -0.080 0.000 1.111 148 R HN 0.445 nan 8.270 nan 0.000 0.452 149 C N 3.647 122.975 119.300 0.046 0.000 2.391 149 C HA 0.594 5.056 4.460 0.003 0.000 0.339 149 C C -0.338 174.658 174.990 0.010 0.000 1.205 149 C CA -0.590 58.455 59.018 0.045 0.000 1.937 149 C CB 1.535 29.338 27.740 0.105 0.000 2.341 149 C HN 0.535 nan 8.230 nan 0.000 0.516 150 V N 4.074 123.991 119.914 0.004 0.000 2.483 150 V HA 0.505 4.627 4.120 0.003 0.000 0.297 150 V C -0.481 175.625 176.094 0.019 0.000 1.027 150 V CA -0.254 62.049 62.300 0.004 0.000 0.855 150 V CB 1.443 33.278 31.823 0.019 0.000 0.995 150 V HN 0.670 nan 8.190 nan 0.000 0.424 151 L N 5.315 126.545 121.223 0.011 0.000 2.346 151 L HA 0.646 4.988 4.340 0.003 0.000 0.276 151 L C -0.234 176.648 176.870 0.019 0.000 1.006 151 L CA -0.691 54.159 54.840 0.017 0.000 0.817 151 L CB 2.004 44.066 42.059 0.005 0.000 1.272 151 L HN 0.497 nan 8.230 nan 0.000 0.421 152 K N 4.276 124.695 120.400 0.032 0.000 2.244 152 K HA 0.579 4.901 4.320 0.003 0.000 0.260 152 K C -0.919 175.677 176.600 -0.007 0.000 0.951 152 K CA -0.625 55.683 56.287 0.035 0.000 0.826 152 K CB 2.521 35.062 32.500 0.068 0.000 1.108 152 K HN 0.457 nan 8.250 nan 0.000 0.433 153 I N 2.299 122.838 120.570 -0.052 0.000 2.352 153 I HA 0.286 4.457 4.170 0.003 0.000 0.290 153 I C 0.666 176.744 176.117 -0.064 0.000 1.036 153 I CA 0.067 61.282 61.300 -0.143 0.000 1.336 153 I CB 1.138 38.863 38.000 -0.457 0.000 1.407 153 I HN 0.807 nan 8.210 nan 0.000 0.497 154 G N 4.596 113.373 108.800 -0.039 0.000 2.782 154 G HA2 0.221 4.183 3.960 0.003 0.000 0.304 154 G HA3 0.221 4.183 3.960 0.003 0.000 0.304 154 G C 0.152 175.053 174.900 0.001 0.000 1.315 154 G CA -0.536 44.565 45.100 0.001 0.000 0.791 154 G HN 0.541 nan 8.290 nan 0.000 0.519 155 K N -0.549 119.857 120.400 0.010 0.000 2.034 155 K HA -0.116 4.205 4.320 0.003 0.000 0.214 155 K C 0.935 177.540 176.600 0.008 0.000 1.051 155 K CA 2.039 58.332 56.287 0.010 0.000 0.931 155 K CB -0.074 32.432 32.500 0.009 0.000 0.715 155 K HN 0.380 nan 8.250 nan 0.000 0.446 156 N N 0.211 118.916 118.700 0.008 0.000 2.197 156 N HA 0.018 4.760 4.740 0.003 0.000 0.228 156 N C -0.693 174.826 175.510 0.015 0.000 1.212 156 N CA 0.255 53.312 53.050 0.012 0.000 0.883 156 N CB 1.471 39.966 38.487 0.013 0.000 1.107 156 N HN 0.300 nan 8.380 nan 0.000 0.519 157 T N -1.475 113.084 114.554 0.008 0.000 2.887 157 T HA 0.557 4.909 4.350 0.003 0.000 0.288 157 T C -3.165 171.530 174.700 -0.007 0.000 1.021 157 T CA -2.181 59.925 62.100 0.011 0.000 1.000 157 T CB 2.730 71.608 68.868 0.017 0.000 1.034 157 T HN -0.239 nan 8.240 nan 0.000 0.467 158 P HA 0.257 nan 4.420 nan 0.000 0.275 158 P C 0.067 177.385 177.300 0.031 0.000 1.227 158 P CA -0.323 62.785 63.100 0.015 0.000 0.781 158 P CB 0.559 32.265 31.700 0.009 0.000 0.906 159 S N 2.339 118.062 115.700 0.038 0.000 2.645 159 S HA 0.123 4.594 4.470 0.003 0.000 0.266 159 S C 0.997 175.648 174.600 0.085 0.000 1.258 159 S CA -0.317 57.923 58.200 0.066 0.000 0.990 159 S CB 0.068 63.304 63.200 0.060 0.000 0.967 159 S HN 0.455 nan 8.310 nan 0.000 0.556 160 Y N 0.723 121.030 120.300 0.011 0.000 2.207 160 Y HA -0.199 4.352 4.550 0.002 0.000 0.287 160 Y C 2.749 178.659 175.900 0.016 0.000 1.156 160 Y CA 2.328 60.436 58.100 0.013 0.000 1.182 160 Y CB -0.521 37.945 38.460 0.011 0.000 0.979 160 Y HN 0.895 nan 8.280 nan 0.000 0.521 161 Q N -0.776 118.982 119.800 -0.070 0.000 2.061 161 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 161 Q C 2.570 178.481 176.000 -0.148 0.000 0.984 161 Q CA 2.149 57.869 55.803 -0.139 0.000 0.846 161 Q CB -0.479 28.251 28.738 -0.013 0.000 0.902 161 Q HN 0.487 nan 8.270 nan 0.000 0.421 162 S N -0.061 115.596 115.700 -0.072 0.000 2.356 162 S HA -0.133 4.339 4.470 0.003 0.000 0.223 162 S C 1.934 176.490 174.600 -0.074 0.000 1.032 162 S CA 1.287 59.461 58.200 -0.044 0.000 1.005 162 S CB -0.324 62.874 63.200 -0.003 0.000 0.867 162 S HN 0.451 nan 8.310 nan 0.000 0.449 163 I N 1.666 122.178 120.570 -0.096 0.000 2.163 163 I HA -0.185 3.986 4.170 0.003 0.000 0.243 163 I C 2.446 178.472 176.117 -0.152 0.000 1.085 163 I CA 1.363 62.605 61.300 -0.096 0.000 1.347 163 I CB -0.449 37.523 38.000 -0.046 0.000 1.044 163 I HN 0.376 nan 8.210 nan 0.000 0.408 164 L N 0.743 121.784 121.223 -0.303 0.000 2.012 164 L HA -0.260 4.082 4.340 0.003 0.000 0.210 164 L C 2.577 179.350 176.870 -0.162 0.000 1.073 164 L CA 2.000 56.656 54.840 -0.306 0.000 0.748 164 L CB -0.305 41.399 42.059 -0.591 0.000 0.891 164 L HN 0.237 nan 8.230 nan 0.000 0.431 165 E N 0.604 120.721 120.200 -0.138 0.000 2.046 165 E HA -0.211 4.141 4.350 0.003 0.000 0.190 165 E C 1.942 178.516 176.600 -0.043 0.000 0.982 165 E CA 1.701 58.059 56.400 -0.071 0.000 0.800 165 E CB -0.303 29.369 29.700 -0.046 0.000 0.756 165 E HN 0.489 nan 8.360 nan 0.000 0.449 166 N N 0.191 118.868 118.700 -0.038 0.000 2.166 166 N HA -0.136 4.606 4.740 0.003 0.000 0.186 166 N C 1.652 177.139 175.510 -0.039 0.000 1.019 166 N CA 1.425 54.470 53.050 -0.009 0.000 0.856 166 N CB -0.255 38.232 38.487 -0.000 0.000 0.993 166 N HN 0.301 nan 8.380 nan 0.000 0.426 167 A N 1.229 124.009 122.820 -0.067 0.000 1.898 167 A HA -0.157 4.165 4.320 0.003 0.000 0.216 167 A C 2.121 179.639 177.584 -0.109 0.000 1.181 167 A CA 1.611 53.593 52.037 -0.092 0.000 0.620 167 A CB -0.773 18.177 19.000 -0.084 0.000 0.819 167 A HN 0.333 nan 8.150 nan 0.000 0.442 168 N N -0.633 118.015 118.700 -0.088 0.000 2.188 168 N HA -0.114 4.628 4.740 0.003 0.000 0.184 168 N C 1.479 176.873 175.510 -0.194 0.000 1.018 168 N CA 1.440 54.429 53.050 -0.102 0.000 0.858 168 N CB -0.192 38.281 38.487 -0.024 0.000 0.989 168 N HN 0.145 nan 8.380 nan 0.000 0.426 169 V N 0.234 120.071 119.914 -0.129 0.000 2.548 169 V HA -0.033 4.089 4.120 0.003 0.000 0.249 169 V C 2.002 177.910 176.094 -0.309 0.000 1.055 169 V CA 1.009 63.218 62.300 -0.151 0.000 1.065 169 V CB -0.307 31.532 31.823 0.026 0.000 0.681 169 V HN 0.350 nan 8.190 nan 0.000 0.462 170 L N -0.014 121.066 121.223 -0.237 0.000 2.079 170 L HA -0.156 4.185 4.340 0.003 0.000 0.210 170 L C 2.676 179.404 176.870 -0.238 0.000 1.081 170 L CA 1.735 56.430 54.840 -0.241 0.000 0.752 170 L CB -0.693 41.289 42.059 -0.128 0.000 0.896 170 L HN 0.419 nan 8.230 nan 0.000 0.433 171 A N -0.613 122.025 122.820 -0.303 0.000 1.930 171 A HA -0.138 4.184 4.320 0.003 0.000 0.217 171 A C 2.350 179.657 177.584 -0.462 0.000 1.175 171 A CA 0.976 52.794 52.037 -0.366 0.000 0.627 171 A CB -0.296 18.473 19.000 -0.386 0.000 0.815 171 A HN 0.226 nan 8.150 nan 0.000 0.443 172 R N -1.289 118.905 120.500 -0.511 0.000 2.066 172 R HA -0.137 4.205 4.340 0.003 0.000 0.232 172 R C 2.110 178.223 176.300 -0.311 0.000 1.131 172 R CA 1.752 57.614 56.100 -0.396 0.000 0.955 172 R CB -1.157 28.960 30.300 -0.305 0.000 0.851 172 R HN 0.779 nan 8.270 nan 0.000 0.432 173 Y N 1.197 121.164 120.300 -0.554 0.000 2.145 173 Y HA -0.177 4.374 4.550 0.003 0.000 0.286 173 Y C 2.193 177.894 175.900 -0.331 0.000 1.145 173 Y CA 1.435 59.166 58.100 -0.615 0.000 1.148 173 Y CB -0.604 37.103 38.460 -1.255 0.000 0.981 173 Y HN 0.033 nan 8.280 nan 0.000 0.507 174 A N -0.227 122.157 122.820 -0.727 0.000 1.877 174 A HA -0.204 4.118 4.320 0.003 0.000 0.216 174 A C 2.550 179.915 177.584 -0.365 0.000 1.186 174 A CA 2.086 53.726 52.037 -0.661 0.000 0.620 174 A CB -1.561 17.213 19.000 -0.376 0.000 0.822 174 A HN 0.580 nan 8.150 nan 0.000 0.443 175 S N -0.335 115.218 115.700 -0.245 0.000 2.359 175 S HA -0.153 4.319 4.470 0.003 0.000 0.224 175 S C 1.927 176.467 174.600 -0.101 0.000 1.035 175 S CA 1.597 59.727 58.200 -0.117 0.000 1.018 175 S CB -0.554 62.600 63.200 -0.076 0.000 0.876 175 S HN 0.479 nan 8.310 nan 0.000 0.448 176 I N 0.844 121.334 120.570 -0.134 0.000 2.179 176 I HA -0.216 3.956 4.170 0.003 0.000 0.242 176 I C 2.636 178.711 176.117 -0.070 0.000 1.088 176 I CA 1.001 62.256 61.300 -0.075 0.000 1.357 176 I CB -0.675 37.294 38.000 -0.051 0.000 1.051 176 I HN 0.416 nan 8.210 nan 0.000 0.409 177 C N 0.533 119.744 119.300 -0.148 0.000 2.398 177 C HA -0.208 4.254 4.460 0.003 0.000 0.276 177 C C 2.904 177.859 174.990 -0.058 0.000 1.222 177 C CA 1.082 60.031 59.018 -0.115 0.000 1.746 177 C CB -1.148 26.433 27.740 -0.264 0.000 2.039 177 C HN 0.528 nan 8.230 nan 0.000 0.470 178 Q N 0.706 120.463 119.800 -0.072 0.000 2.119 178 Q HA -0.155 4.187 4.340 0.003 0.000 0.201 178 Q C 2.360 178.363 176.000 0.005 0.000 0.972 178 Q CA 1.906 57.702 55.803 -0.011 0.000 0.847 178 Q CB -0.407 28.341 28.738 0.018 0.000 0.903 178 Q HN 0.872 nan 8.270 nan 0.000 0.433 179 S N 0.483 116.182 115.700 -0.001 0.000 2.442 179 S HA -0.113 4.359 4.470 0.003 0.000 0.236 179 S C 1.438 176.045 174.600 0.012 0.000 1.007 179 S CA 0.783 58.988 58.200 0.009 0.000 0.965 179 S CB 0.093 63.299 63.200 0.010 0.000 0.773 179 S HN 0.230 nan 8.310 nan 0.000 0.504 180 Q N 0.552 120.361 119.800 0.014 0.000 2.175 180 Q HA 0.356 4.698 4.340 0.003 0.000 0.225 180 Q C -0.220 175.798 176.000 0.031 0.000 0.837 180 Q CA -0.126 55.692 55.803 0.025 0.000 1.032 180 Q CB 0.061 28.821 28.738 0.036 0.000 1.137 180 Q HN 0.673 nan 8.270 nan 0.000 0.483 181 R N 0.088 120.604 120.500 0.026 0.000 3.770 181 R HA -0.147 4.194 4.340 0.003 0.000 0.305 181 R C -0.230 176.097 176.300 0.045 0.000 1.184 181 R CA 0.549 56.667 56.100 0.031 0.000 0.823 181 R CB -1.532 28.784 30.300 0.028 0.000 1.285 181 R HN 0.156 nan 8.270 nan 0.000 0.499 182 I N 1.001 121.598 120.570 0.045 0.000 2.404 182 I HA 0.230 4.402 4.170 0.003 0.000 0.293 182 I C 0.846 176.994 176.117 0.053 0.000 0.992 182 I CA -0.872 60.465 61.300 0.061 0.000 1.149 182 I CB 1.816 39.855 38.000 0.065 0.000 1.315 182 I HN -0.212 nan 8.210 nan 0.000 0.446 183 V N 9.005 128.977 119.914 0.098 0.000 2.455 183 V HA 0.187 4.309 4.120 0.003 0.000 0.273 183 V C -1.950 174.203 176.094 0.098 0.000 1.045 183 V CA -1.187 61.164 62.300 0.086 0.000 0.976 183 V CB 0.964 32.843 31.823 0.093 0.000 0.993 183 V HN 0.562 nan 8.190 nan 0.000 0.475 184 P HA 0.374 nan 4.420 nan 0.000 0.292 184 P C -0.610 176.748 177.300 0.096 0.000 1.287 184 P CA -0.291 62.781 63.100 -0.046 0.000 0.800 184 P CB 1.117 32.548 31.700 -0.448 0.000 0.945 185 I N 3.558 124.282 120.570 0.256 0.000 2.325 185 I HA 0.153 4.325 4.170 0.003 0.000 0.291 185 I C 0.377 176.657 176.117 0.271 0.000 1.019 185 I CA -0.919 60.500 61.300 0.198 0.000 1.302 185 I CB 1.351 39.470 38.000 0.198 0.000 1.401 185 I HN 0.010 nan 8.210 nan 0.000 0.485 186 V N 6.752 126.759 119.914 0.155 0.000 2.389 186 V HA 0.125 4.247 4.120 0.003 0.000 0.264 186 V C 0.400 176.536 176.094 0.071 0.000 1.049 186 V CA -0.230 62.148 62.300 0.131 0.000 0.932 186 V CB 0.803 32.630 31.823 0.008 0.000 1.011 186 V HN 0.724 nan 8.190 nan 0.000 0.475 187 E N 7.901 128.159 120.200 0.096 0.000 2.489 187 E HA 0.353 4.705 4.350 0.003 0.000 0.232 187 E C -2.658 173.974 176.600 0.053 0.000 0.990 187 E CA -1.940 54.499 56.400 0.066 0.000 0.768 187 E CB 1.649 31.398 29.700 0.082 0.000 1.270 187 E HN 0.453 nan 8.360 nan 0.000 0.423 188 P HA 0.181 nan 4.420 nan 0.000 0.258 188 P C -0.927 176.382 177.300 0.014 0.000 1.647 188 P CA -0.276 62.831 63.100 0.013 0.000 1.099 188 P CB 0.411 32.102 31.700 -0.015 0.000 1.604 189 E N 2.921 123.127 120.200 0.010 0.000 2.152 189 E HA 0.235 4.587 4.350 0.003 0.000 0.285 189 E C -0.733 175.856 176.600 -0.019 0.000 1.043 189 E CA -0.683 55.715 56.400 -0.004 0.000 0.839 189 E CB 0.681 30.360 29.700 -0.034 0.000 1.069 189 E HN 0.090 nan 8.360 nan 0.000 0.399 190 V N 6.992 126.904 119.914 -0.003 0.000 2.368 190 V HA 0.138 4.260 4.120 0.003 0.000 0.266 190 V C 0.507 176.593 176.094 -0.013 0.000 1.045 190 V CA -0.479 61.819 62.300 -0.004 0.000 0.899 190 V CB 0.487 32.317 31.823 0.011 0.000 1.006 190 V HN 0.690 nan 8.190 nan 0.000 0.470 191 L N 8.049 129.250 121.223 -0.036 0.000 2.461 191 L HA 0.183 4.525 4.340 0.003 0.000 0.272 191 L C -0.705 176.232 176.870 0.111 0.000 1.197 191 L CA -1.071 53.740 54.840 -0.049 0.000 0.836 191 L CB 0.546 42.595 42.059 -0.016 0.000 1.105 191 L HN 0.447 nan 8.230 nan 0.000 0.477 192 P HA -0.036 nan 4.420 nan 0.000 0.227 192 P C -0.204 177.274 177.300 0.296 0.000 1.161 192 P CA 0.210 63.459 63.100 0.248 0.000 0.788 192 P CB -0.003 31.833 31.700 0.227 0.000 0.822 193 D N 0.852 121.495 120.400 0.404 0.000 2.583 193 D HA 0.323 4.965 4.640 0.003 0.000 0.232 193 D C 1.343 177.815 176.300 0.287 0.000 1.128 193 D CA 1.906 56.126 54.000 0.366 0.000 0.859 193 D CB -0.232 40.805 40.800 0.394 0.000 1.169 193 D HN 0.343 nan 8.370 nan 0.000 0.481 194 G N 1.745 110.642 108.800 0.162 0.000 2.353 194 G HA2 0.136 4.098 3.960 0.003 0.000 0.615 194 G HA3 0.136 4.098 3.960 0.003 0.000 0.615 194 G C -0.896 173.991 174.900 -0.023 0.000 1.280 194 G CA -0.181 45.016 45.100 0.163 0.000 1.000 194 G HN 0.581 nan 8.290 nan 0.000 0.516 195 D N -1.012 119.392 120.400 0.008 0.000 2.571 195 D HA 0.122 4.764 4.640 0.003 0.000 0.239 195 D C 0.731 176.975 176.300 -0.093 0.000 1.267 195 D CA 0.034 53.975 54.000 -0.097 0.000 0.823 195 D CB -0.727 40.050 40.800 -0.039 0.000 1.056 195 D HN 0.830 nan 8.370 nan 0.000 0.494 196 H N 0.132 119.200 119.070 -0.004 0.000 2.679 196 H HA 0.355 4.913 4.556 0.003 0.000 0.369 196 H C -0.011 175.315 175.328 -0.004 0.000 1.178 196 H CA -0.193 55.856 56.048 0.001 0.000 1.419 196 H CB 0.570 30.337 29.762 0.009 0.000 1.458 196 H HN 0.068 nan 8.280 nan 0.000 0.605 197 D N 0.695 121.137 120.400 0.069 0.000 2.466 197 D HA 0.005 4.647 4.640 0.003 0.000 0.262 197 D C 1.312 177.656 176.300 0.073 0.000 1.177 197 D CA -0.877 53.133 54.000 0.017 0.000 1.035 197 D CB 0.940 41.752 40.800 0.020 0.000 1.105 197 D HN 0.433 nan 8.370 nan 0.000 0.551 198 L N -0.014 121.232 121.223 0.038 0.000 2.083 198 L HA -0.089 4.253 4.340 0.003 0.000 0.209 198 L C 1.590 178.500 176.870 0.067 0.000 1.083 198 L CA 2.065 56.936 54.840 0.052 0.000 0.752 198 L CB -0.913 41.160 42.059 0.024 0.000 0.899 198 L HN 0.638 nan 8.230 nan 0.000 0.433 199 D N -0.773 119.660 120.400 0.056 0.000 2.104 199 D HA -0.289 4.353 4.640 0.003 0.000 0.194 199 D C 2.348 178.684 176.300 0.060 0.000 0.994 199 D CA 1.538 55.568 54.000 0.051 0.000 0.830 199 D CB -0.048 40.776 40.800 0.039 0.000 0.959 199 D HN 0.270 nan 8.370 nan 0.000 0.452 200 R N 0.115 120.662 120.500 0.078 0.000 2.073 200 R HA -0.056 4.286 4.340 0.003 0.000 0.234 200 R C 2.158 178.493 176.300 0.059 0.000 1.134 200 R CA 1.764 57.905 56.100 0.069 0.000 0.952 200 R CB -0.666 29.689 30.300 0.092 0.000 0.850 200 R HN 0.189 nan 8.270 nan 0.000 0.433 201 A N 0.308 123.204 122.820 0.126 0.000 1.940 201 A HA -0.263 4.059 4.320 0.003 0.000 0.219 201 A C 2.154 179.778 177.584 0.067 0.000 1.176 201 A CA 1.736 53.836 52.037 0.104 0.000 0.631 201 A CB -0.698 18.419 19.000 0.197 0.000 0.814 201 A HN 0.642 nan 8.150 nan 0.000 0.446 202 Q N -0.357 119.483 119.800 0.066 0.000 2.046 202 Q HA -0.188 4.154 4.340 0.003 0.000 0.200 202 Q C 1.992 178.022 176.000 0.050 0.000 0.975 202 Q CA 1.857 57.695 55.803 0.059 0.000 0.836 202 Q CB -0.126 28.645 28.738 0.056 0.000 0.896 202 Q HN 0.657 nan 8.270 nan 0.000 0.428 203 K N -0.496 119.930 120.400 0.044 0.000 2.057 203 K HA -0.128 4.194 4.320 0.003 0.000 0.207 203 K C 2.042 178.662 176.600 0.033 0.000 1.049 203 K CA 1.529 57.839 56.287 0.038 0.000 0.931 203 K CB -0.069 32.451 32.500 0.033 0.000 0.714 203 K HN 0.063 nan 8.250 nan 0.000 0.440 204 V N 1.065 120.991 119.914 0.021 0.000 2.295 204 V HA -0.267 3.855 4.120 0.003 0.000 0.246 204 V C 2.092 178.201 176.094 0.024 0.000 1.049 204 V CA 2.193 64.499 62.300 0.010 0.000 1.024 204 V CB -0.642 31.165 31.823 -0.027 0.000 0.648 204 V HN 0.418 nan 8.190 nan 0.000 0.447 205 T N -0.411 114.164 114.554 0.034 0.000 2.684 205 T HA -0.235 4.117 4.350 0.003 0.000 0.267 205 T C 1.812 176.544 174.700 0.054 0.000 1.036 205 T CA 1.842 63.970 62.100 0.047 0.000 1.148 205 T CB -0.270 68.635 68.868 0.062 0.000 0.863 205 T HN 0.585 nan 8.240 nan 0.000 0.436 206 E N 0.432 120.666 120.200 0.057 0.000 2.077 206 E HA -0.106 4.246 4.350 0.003 0.000 0.193 206 E C 2.479 179.117 176.600 0.063 0.000 0.989 206 E CA 1.429 57.867 56.400 0.063 0.000 0.800 206 E CB -0.201 29.536 29.700 0.061 0.000 0.746 206 E HN 0.419 nan 8.360 nan 0.000 0.452 207 T N 0.662 115.249 114.554 0.054 0.000 2.674 207 T HA -0.150 4.202 4.350 0.003 0.000 0.265 207 T C 2.100 176.832 174.700 0.054 0.000 1.039 207 T CA 1.200 63.334 62.100 0.056 0.000 1.150 207 T CB -0.346 68.553 68.868 0.052 0.000 0.864 207 T HN -0.025 nan 8.240 nan 0.000 0.427 208 V N 1.331 121.269 119.914 0.042 0.000 2.255 208 V HA -0.143 3.979 4.120 0.003 0.000 0.247 208 V C 2.512 178.623 176.094 0.028 0.000 1.051 208 V CA 1.441 63.757 62.300 0.026 0.000 1.018 208 V CB -0.666 31.167 31.823 0.016 0.000 0.641 208 V HN 0.293 nan 8.190 nan 0.000 0.445 209 L N 0.200 121.457 121.223 0.058 0.000 2.046 209 L HA -0.088 4.253 4.340 0.003 0.000 0.208 209 L C 2.586 179.553 176.870 0.161 0.000 1.077 209 L CA 2.211 57.116 54.840 0.108 0.000 0.747 209 L CB -1.449 40.692 42.059 0.136 0.000 0.896 209 L HN 0.306 nan 8.230 nan 0.000 0.432 210 A N -0.785 122.113 122.820 0.128 0.000 1.908 210 A HA -0.195 4.127 4.320 0.003 0.000 0.218 210 A C 2.484 180.130 177.584 0.103 0.000 1.181 210 A CA 1.973 54.089 52.037 0.131 0.000 0.627 210 A CB -0.902 18.156 19.000 0.097 0.000 0.818 210 A HN 0.416 nan 8.150 nan 0.000 0.445 211 A N -0.684 122.172 122.820 0.061 0.000 1.898 211 A HA 0.020 4.342 4.320 0.003 0.000 0.216 211 A C 2.235 179.803 177.584 -0.026 0.000 1.181 211 A CA 1.707 53.760 52.037 0.027 0.000 0.620 211 A CB -0.975 18.033 19.000 0.013 0.000 0.819 211 A HN 0.394 nan 8.150 nan 0.000 0.442 212 V N -1.431 118.434 119.914 -0.082 0.000 2.287 212 V HA -0.298 3.824 4.120 0.003 0.000 0.248 212 V C 2.357 178.239 176.094 -0.353 0.000 1.053 212 V CA 2.126 64.278 62.300 -0.247 0.000 1.027 212 V CB -0.989 30.620 31.823 -0.357 0.000 0.646 212 V HN 0.679 nan 8.190 nan 0.000 0.447 213 Y N -0.104 120.195 120.300 -0.002 0.000 2.516 213 Y HA -0.052 4.500 4.550 0.003 0.000 0.291 213 Y C 2.299 178.203 175.900 0.006 0.000 1.131 213 Y CA 1.237 59.338 58.100 0.001 0.000 1.281 213 Y CB -0.258 38.206 38.460 0.007 0.000 1.013 213 Y HN 0.171 nan 8.280 nan 0.000 0.554 214 K N 0.823 121.278 120.400 0.091 0.000 2.103 214 K HA -0.009 4.313 4.320 0.003 0.000 0.204 214 K C 2.127 178.738 176.600 0.019 0.000 1.052 214 K CA 1.284 57.606 56.287 0.059 0.000 0.945 214 K CB -0.491 32.040 32.500 0.052 0.000 0.722 214 K HN 0.118 nan 8.250 nan 0.000 0.443 215 A N 0.769 123.588 122.820 -0.002 0.000 1.930 215 A HA -0.048 4.274 4.320 0.003 0.000 0.217 215 A C 2.200 179.809 177.584 0.042 0.000 1.175 215 A CA 1.317 53.370 52.037 0.026 0.000 0.627 215 A CB -0.627 18.364 19.000 -0.015 0.000 0.815 215 A HN 0.311 nan 8.150 nan 0.000 0.443 216 L N -0.611 120.593 121.223 -0.032 0.000 2.046 216 L HA -0.168 4.174 4.340 0.003 0.000 0.208 216 L C 2.969 179.845 176.870 0.011 0.000 1.077 216 L CA 1.625 56.453 54.840 -0.019 0.000 0.747 216 L CB -0.451 41.585 42.059 -0.038 0.000 0.896 216 L HN 0.555 nan 8.230 nan 0.000 0.432 217 S N -0.218 115.492 115.700 0.017 0.000 2.356 217 S HA -0.210 4.262 4.470 0.003 0.000 0.223 217 S C 1.612 176.088 174.600 -0.207 0.000 1.032 217 S CA 1.637 59.821 58.200 -0.026 0.000 1.005 217 S CB -0.186 63.030 63.200 0.027 0.000 0.867 217 S HN 0.385 nan 8.310 nan 0.000 0.449 218 D N 0.497 120.774 120.400 -0.205 0.000 2.149 218 D HA -0.079 4.563 4.640 0.003 0.000 0.198 218 D C 1.396 177.265 176.300 -0.717 0.000 0.990 218 D CA 1.138 54.899 54.000 -0.398 0.000 0.839 218 D CB -0.427 40.205 40.800 -0.280 0.000 0.948 218 D HN 0.621 nan 8.370 nan 0.000 0.460 219 H N -0.441 118.381 119.070 -0.413 0.000 2.529 219 H HA 0.053 4.611 4.556 0.003 0.000 0.277 219 H C -0.004 175.133 175.328 -0.320 0.000 1.004 219 H CA 0.166 55.992 56.048 -0.370 0.000 1.167 219 H CB 0.230 29.876 29.762 -0.193 0.000 1.445 219 H HN 0.259 nan 8.280 nan 0.000 0.554 220 H N -1.049 117.934 119.070 -0.144 0.000 2.826 220 H HA -0.124 4.434 4.556 0.003 0.000 0.306 220 H C -0.048 175.295 175.328 0.026 0.000 1.235 220 H CA 0.328 56.254 56.048 -0.203 0.000 1.150 220 H CB -2.359 27.184 29.762 -0.365 0.000 1.409 220 H HN 0.081 nan 8.280 nan 0.000 0.420 221 V N 0.964 120.955 119.914 0.127 0.000 2.614 221 V HA -0.019 4.103 4.120 0.003 0.000 0.291 221 V C 0.810 177.030 176.094 0.210 0.000 1.049 221 V CA -0.351 62.029 62.300 0.133 0.000 1.038 221 V CB 0.768 32.615 31.823 0.039 0.000 0.980 221 V HN 0.385 nan 8.190 nan 0.000 0.481 222 Y N 5.279 125.637 120.300 0.096 0.000 2.585 222 Y HA 0.257 4.809 4.550 0.003 0.000 0.354 222 Y C 0.999 176.940 175.900 0.069 0.000 1.024 222 Y CA -0.350 57.809 58.100 0.098 0.000 1.321 222 Y CB 0.187 38.699 38.460 0.086 0.000 1.151 222 Y HN 0.627 nan 8.280 nan 0.000 0.525 223 L N 3.396 124.492 121.223 -0.212 0.000 2.131 223 L HA -0.188 4.153 4.340 0.003 0.000 0.210 223 L C 1.629 178.312 176.870 -0.313 0.000 1.092 223 L CA 1.346 56.086 54.840 -0.167 0.000 0.759 223 L CB -0.216 41.806 42.059 -0.062 0.000 0.903 223 L HN 0.536 nan 8.230 nan 0.000 0.435 224 E N 0.365 120.152 120.200 -0.688 0.000 2.268 224 E HA -0.108 4.244 4.350 0.003 0.000 0.195 224 E C 1.835 178.245 176.600 -0.316 0.000 0.995 224 E CA 0.981 57.064 56.400 -0.528 0.000 0.836 224 E CB -0.220 29.093 29.700 -0.645 0.000 0.763 224 E HN 0.422 nan 8.360 nan 0.000 0.491 225 G N 0.564 109.180 108.800 -0.307 0.000 3.518 225 G HA2 0.090 4.052 3.960 0.003 0.000 0.273 225 G HA3 0.090 4.052 3.960 0.003 0.000 0.273 225 G C 0.043 174.951 174.900 0.015 0.000 1.199 225 G CA 0.345 45.480 45.100 0.058 0.000 0.899 225 G HN 0.230 nan 8.290 nan 0.000 0.533 226 T N -2.124 112.405 114.554 -0.040 0.000 2.883 226 T HA 0.757 5.109 4.350 0.003 0.000 0.296 226 T C -0.795 173.882 174.700 -0.037 0.000 1.117 226 T CA -0.823 61.262 62.100 -0.024 0.000 1.006 226 T CB 2.229 71.091 68.868 -0.009 0.000 1.191 226 T HN -0.052 nan 8.240 nan 0.000 0.508 227 L N 0.955 122.157 121.223 -0.035 0.000 2.333 227 L HA 0.774 5.116 4.340 0.003 0.000 0.263 227 L C -1.252 175.591 176.870 -0.045 0.000 1.014 227 L CA -1.373 53.426 54.840 -0.069 0.000 0.820 227 L CB 2.129 44.121 42.059 -0.112 0.000 1.352 227 L HN 0.640 nan 8.230 nan 0.000 0.421 228 L N 2.053 123.216 121.223 -0.100 0.000 2.341 228 L HA 0.477 4.819 4.340 0.003 0.000 0.278 228 L C -0.615 176.158 176.870 -0.162 0.000 1.005 228 L CA -0.140 54.640 54.840 -0.099 0.000 0.818 228 L CB 1.394 43.389 42.059 -0.106 0.000 1.259 228 L HN 0.534 nan 8.230 nan 0.000 0.418 229 K N 7.220 127.567 120.400 -0.089 0.000 2.540 229 K HA 0.559 4.881 4.320 0.003 0.000 0.218 229 K C -2.817 173.763 176.600 -0.034 0.000 1.017 229 K CA -1.510 54.732 56.287 -0.076 0.000 1.029 229 K CB 1.110 33.614 32.500 0.007 0.000 1.348 229 K HN 0.415 nan 8.250 nan 0.000 0.508 230 P HA 0.202 nan 4.420 nan 0.000 0.288 230 P C -1.260 176.150 177.300 0.183 0.000 1.300 230 P CA -0.803 62.316 63.100 0.032 0.000 0.910 230 P CB 1.076 32.769 31.700 -0.012 0.000 1.256 231 N N 0.966 119.769 118.700 0.172 0.000 2.525 231 N HA 0.133 4.875 4.740 0.003 0.000 0.271 231 N C 0.199 175.868 175.510 0.266 0.000 1.194 231 N CA -0.199 52.968 53.050 0.196 0.000 0.964 231 N CB 0.348 38.899 38.487 0.107 0.000 1.126 231 N HN 0.396 nan 8.380 nan 0.000 0.452 232 M N 0.681 120.394 119.600 0.189 0.000 2.226 232 M HA 0.082 4.564 4.480 0.003 0.000 0.324 232 M C -0.083 176.253 176.300 0.061 0.000 1.112 232 M CA -0.484 54.836 55.300 0.035 0.000 1.176 232 M CB 0.808 33.321 32.600 -0.145 0.000 1.430 232 M HN 0.235 nan 8.290 nan 0.000 0.462 233 V N 1.956 121.899 119.914 0.047 0.000 2.389 233 V HA 0.327 4.449 4.120 0.003 0.000 0.264 233 V C 0.344 176.458 176.094 0.033 0.000 1.049 233 V CA -0.265 62.069 62.300 0.057 0.000 0.932 233 V CB 0.093 31.955 31.823 0.064 0.000 1.011 233 V HN 0.989 nan 8.190 nan 0.000 0.475 234 T N 2.386 116.966 114.554 0.045 0.000 2.896 234 T HA 0.835 5.187 4.350 0.003 0.000 0.297 234 T C -0.117 174.601 174.700 0.029 0.000 1.108 234 T CA -0.219 61.892 62.100 0.019 0.000 1.004 234 T CB 1.968 70.834 68.868 -0.004 0.000 1.159 234 T HN 0.872 nan 8.240 nan 0.000 0.499 235 A N 1.028 123.831 122.820 -0.028 0.000 2.346 235 A HA 0.705 5.027 4.320 0.003 0.000 0.255 235 A C 1.074 178.501 177.584 -0.262 0.000 1.113 235 A CA -0.093 51.876 52.037 -0.113 0.000 0.798 235 A CB -0.796 18.134 19.000 -0.117 0.000 1.073 235 A HN 1.481 nan 8.150 nan 0.000 0.502 236 G N -1.524 106.882 108.800 -0.656 0.000 2.544 236 G HA2 0.319 4.281 3.960 0.003 0.000 0.242 236 G HA3 0.319 4.281 3.960 0.003 0.000 0.242 236 G C 0.513 175.208 174.900 -0.343 0.000 1.247 236 G CA 0.171 44.859 45.100 -0.686 0.000 0.840 236 G HN 0.782 nan 8.290 nan 0.000 0.578 237 Q N 0.025 119.642 119.800 -0.306 0.000 2.197 237 Q HA -0.081 4.261 4.340 0.003 0.000 0.207 237 Q C 1.532 177.334 176.000 -0.330 0.000 0.984 237 Q CA 1.395 56.949 55.803 -0.415 0.000 0.869 237 Q CB -0.040 28.196 28.738 -0.836 0.000 0.906 237 Q HN 0.508 nan 8.270 nan 0.000 0.426 241 K N 1.093 121.441 120.400 -0.086 0.000 2.489 241 K HA 0.093 4.415 4.320 0.003 0.000 0.278 241 K C -0.190 176.368 176.600 -0.070 0.000 1.000 241 K CA 0.311 56.559 56.287 -0.067 0.000 1.012 241 K CB 0.265 32.736 32.500 -0.048 0.000 0.903 241 K HN 0.548 nan 8.250 nan 0.000 0.485 242 K N 2.951 123.313 120.400 -0.062 0.000 2.295 242 K HA 0.029 4.351 4.320 0.003 0.000 0.270 242 K C -0.236 176.338 176.600 -0.042 0.000 1.011 242 K CA 0.010 56.263 56.287 -0.058 0.000 0.953 242 K CB 0.511 32.980 32.500 -0.052 0.000 0.956 242 K HN 0.580 nan 8.250 nan 0.000 0.477 243 N N -0.139 118.538 118.700 -0.038 0.000 2.477 243 N HA 0.163 4.905 4.740 0.003 0.000 0.284 243 N C -0.582 174.915 175.510 -0.020 0.000 1.182 243 N CA -0.644 52.391 53.050 -0.026 0.000 0.949 243 N CB 1.035 39.510 38.487 -0.021 0.000 1.204 243 N HN 0.516 nan 8.380 nan 0.000 0.526 244 T N -2.316 112.230 114.554 -0.013 0.000 2.899 244 T HA 0.227 4.579 4.350 0.003 0.000 0.295 244 T C -1.861 172.835 174.700 -0.008 0.000 1.033 244 T CA -1.510 60.585 62.100 -0.008 0.000 1.084 244 T CB 1.127 69.993 68.868 -0.004 0.000 0.979 244 T HN 0.209 nan 8.240 nan 0.000 0.532 245 P HA -0.092 nan 4.420 nan 0.000 0.217 245 P C 1.140 178.438 177.300 -0.002 0.000 1.148 245 P CA 1.077 64.175 63.100 -0.005 0.000 0.828 245 P CB 0.084 31.789 31.700 0.008 0.000 0.783 246 E N -0.308 119.894 120.200 0.004 0.000 2.072 246 E HA -0.143 4.209 4.350 0.003 0.000 0.190 246 E C 1.976 178.581 176.600 0.008 0.000 0.982 246 E CA 1.060 57.465 56.400 0.009 0.000 0.803 246 E CB -0.683 29.024 29.700 0.010 0.000 0.755 246 E HN 0.409 nan 8.360 nan 0.000 0.453 247 E N 0.299 120.502 120.200 0.005 0.000 2.051 247 E HA -0.152 4.200 4.350 0.003 0.000 0.192 247 E C 2.126 178.729 176.600 0.006 0.000 0.991 247 E CA 0.982 57.386 56.400 0.006 0.000 0.799 247 E CB -0.197 29.504 29.700 0.002 0.000 0.748 247 E HN 0.232 nan 8.360 nan 0.000 0.449 248 I N 1.261 121.828 120.570 -0.005 0.000 2.208 248 I HA -0.314 3.858 4.170 0.003 0.000 0.245 248 I C 2.552 178.660 176.117 -0.015 0.000 1.097 248 I CA 1.107 62.399 61.300 -0.014 0.000 1.363 248 I CB -0.333 37.648 38.000 -0.032 0.000 1.051 248 I HN 0.108 nan 8.210 nan 0.000 0.413 249 A N 0.506 123.319 122.820 -0.012 0.000 1.898 249 A HA -0.203 4.119 4.320 0.003 0.000 0.216 249 A C 2.236 179.836 177.584 0.026 0.000 1.181 249 A CA 1.487 53.521 52.037 -0.005 0.000 0.620 249 A CB -0.779 18.224 19.000 0.005 0.000 0.819 249 A HN 0.368 nan 8.150 nan 0.000 0.442 250 L N -0.158 121.082 121.223 0.029 0.000 1.994 250 L HA -0.051 4.291 4.340 0.003 0.000 0.208 250 L C 2.725 179.627 176.870 0.052 0.000 1.071 250 L CA 2.246 57.111 54.840 0.043 0.000 0.745 250 L CB -0.937 41.142 42.059 0.034 0.000 0.892 250 L HN 0.354 nan 8.230 nan 0.000 0.431 251 A N -1.407 121.438 122.820 0.042 0.000 1.892 251 A HA -0.268 4.053 4.320 0.003 0.000 0.218 251 A C 2.269 179.893 177.584 0.066 0.000 1.188 251 A CA 2.687 54.754 52.037 0.049 0.000 0.631 251 A CB -1.381 17.643 19.000 0.040 0.000 0.822 251 A HN 0.546 nan 8.150 nan 0.000 0.447 252 T N -0.491 114.099 114.554 0.061 0.000 2.708 252 T HA -0.119 4.233 4.350 0.003 0.000 0.266 252 T C 1.868 176.653 174.700 0.141 0.000 1.037 252 T CA 1.622 63.776 62.100 0.090 0.000 1.146 252 T CB -0.505 68.381 68.868 0.029 0.000 0.865 252 T HN 0.152 nan 8.240 nan 0.000 0.435 253 V N 1.512 121.511 119.914 0.140 0.000 2.427 253 V HA -0.191 3.931 4.120 0.003 0.000 0.248 253 V C 2.652 178.858 176.094 0.187 0.000 1.051 253 V CA 1.572 63.992 62.300 0.200 0.000 1.048 253 V CB -0.683 31.248 31.823 0.180 0.000 0.666 253 V HN 0.504 nan 8.190 nan 0.000 0.456 254 Q N -0.170 119.707 119.800 0.129 0.000 2.050 254 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 254 Q C 2.471 178.542 176.000 0.117 0.000 0.980 254 Q CA 1.866 57.735 55.803 0.110 0.000 0.840 254 Q CB -0.443 28.342 28.738 0.079 0.000 0.898 254 Q HN 0.667 nan 8.270 nan 0.000 0.424 255 A N 0.972 123.857 122.820 0.108 0.000 1.908 255 A HA -0.188 4.134 4.320 0.003 0.000 0.218 255 A C 2.078 179.723 177.584 0.101 0.000 1.181 255 A CA 1.284 53.379 52.037 0.096 0.000 0.627 255 A CB -0.737 18.316 19.000 0.089 0.000 0.818 255 A HN 0.288 nan 8.150 nan 0.000 0.445 256 L N -1.554 119.737 121.223 0.113 0.000 2.027 256 L HA -0.147 4.195 4.340 0.003 0.000 0.206 256 L C 2.839 179.861 176.870 0.253 0.000 1.074 256 L CA 1.429 56.300 54.840 0.052 0.000 0.745 256 L CB -0.555 41.424 42.059 -0.133 0.000 0.898 256 L HN 0.339 nan 8.230 nan 0.000 0.433 257 R N 0.127 120.850 120.500 0.372 0.000 2.127 257 R HA -0.157 4.185 4.340 0.003 0.000 0.238 257 R C 2.302 178.715 176.300 0.188 0.000 1.134 257 R CA 1.360 57.656 56.100 0.326 0.000 0.975 257 R CB -0.179 30.238 30.300 0.196 0.000 0.865 257 R HN 0.331 nan 8.270 nan 0.000 0.447 258 R N -0.867 119.718 120.500 0.140 0.000 2.275 258 R HA -0.009 4.333 4.340 0.003 0.000 0.199 258 R C 1.578 177.928 176.300 0.084 0.000 0.989 258 R CA 1.507 57.663 56.100 0.094 0.000 1.016 258 R CB 0.351 30.699 30.300 0.080 0.000 0.918 258 R HN 0.356 nan 8.270 nan 0.000 0.473 259 T N -4.979 109.627 114.554 0.086 0.000 3.048 259 T HA 0.174 4.526 4.350 0.003 0.000 0.254 259 T C 0.408 175.081 174.700 -0.044 0.000 0.942 259 T CA -0.317 61.821 62.100 0.063 0.000 0.931 259 T CB 0.359 69.288 68.868 0.102 0.000 1.220 259 T HN -0.173 nan 8.240 nan 0.000 0.503 260 V N 4.764 124.619 119.914 -0.098 0.000 2.348 260 V HA 0.431 4.553 4.120 0.003 0.000 0.270 260 V C -2.495 173.536 176.094 -0.104 0.000 1.037 260 V CA -2.089 59.969 62.300 -0.403 0.000 0.872 260 V CB 0.710 32.256 31.823 -0.461 0.000 1.002 260 V HN 0.281 nan 8.190 nan 0.000 0.464 261 P HA 0.052 nan 4.420 nan 0.000 0.266 261 P C 0.777 178.166 177.300 0.148 0.000 1.193 261 P CA 0.087 63.149 63.100 -0.064 0.000 0.770 261 P CB 0.756 32.371 31.700 -0.141 0.000 0.836 262 A N 3.381 126.247 122.820 0.076 0.000 2.076 262 A HA -0.147 4.175 4.320 0.003 0.000 0.220 262 A C 2.105 179.700 177.584 0.019 0.000 1.160 262 A CA 1.899 53.911 52.037 -0.043 0.000 0.653 262 A CB -1.459 17.444 19.000 -0.161 0.000 0.801 262 A HN 0.574 nan 8.150 nan 0.000 0.455 263 A N -0.479 122.340 122.820 -0.002 0.000 2.019 263 A HA 0.154 4.476 4.320 0.003 0.000 0.219 263 A C 1.097 178.662 177.584 -0.032 0.000 1.164 263 A CA 0.904 52.916 52.037 -0.042 0.000 0.644 263 A CB -0.715 18.241 19.000 -0.072 0.000 0.805 263 A HN 0.324 nan 8.150 nan 0.000 0.449 264 V N 1.458 121.392 119.914 0.033 0.000 2.485 264 V HA 0.002 4.124 4.120 0.003 0.000 0.287 264 V C 1.618 177.762 176.094 0.083 0.000 1.022 264 V CA 0.816 63.129 62.300 0.021 0.000 1.067 264 V CB 0.510 32.303 31.823 -0.050 0.000 0.967 264 V HN 0.567 nan 8.190 nan 0.000 0.479 265 T N 3.798 118.352 114.554 0.001 0.000 2.759 265 T HA 0.068 4.419 4.350 0.003 0.000 0.269 265 T C 0.777 175.493 174.700 0.028 0.000 1.042 265 T CA 1.452 63.555 62.100 0.004 0.000 1.140 265 T CB -0.047 68.797 68.868 -0.040 0.000 0.864 265 T HN 0.989 nan 8.240 nan 0.000 0.455 266 G N -0.695 108.091 108.800 -0.022 0.000 2.523 266 G HA2 0.482 4.444 3.960 0.003 0.000 0.291 266 G HA3 0.482 4.444 3.960 0.003 0.000 0.291 266 G C -2.104 172.676 174.900 -0.199 0.000 1.450 266 G CA -0.778 44.288 45.100 -0.056 0.000 0.790 266 G HN 0.069 nan 8.290 nan 0.000 0.496 267 V N 1.093 120.839 119.914 -0.280 0.000 2.409 267 V HA 0.674 4.796 4.120 0.003 0.000 0.291 267 V C 0.144 175.966 176.094 -0.454 0.000 1.020 267 V CA -0.313 61.700 62.300 -0.478 0.000 0.848 267 V CB 1.433 32.814 31.823 -0.737 0.000 0.990 267 V HN 1.143 nan 8.190 nan 0.000 0.430 268 T N 1.835 116.152 114.554 -0.396 0.000 2.893 268 T HA 0.614 4.966 4.350 0.003 0.000 0.324 268 T C -0.574 174.027 174.700 -0.165 0.000 1.082 268 T CA -0.379 61.563 62.100 -0.263 0.000 0.983 268 T CB -0.070 68.664 68.868 -0.223 0.000 1.005 268 T HN 0.134 nan 8.240 nan 0.000 0.475 269 F N 3.555 123.528 119.950 0.037 0.000 2.529 269 F HA 0.407 4.936 4.527 0.003 0.000 0.365 269 F C 0.773 176.752 175.800 0.299 0.000 1.102 269 F CA -1.247 56.841 58.000 0.147 0.000 1.271 269 F CB 0.450 39.565 39.000 0.193 0.000 1.120 269 F HN 0.582 nan 8.300 nan 0.000 0.579 270 L N 0.556 122.043 121.223 0.441 0.000 2.399 270 L HA 0.509 4.850 4.340 0.003 0.000 0.266 270 L C 0.826 177.868 176.870 0.287 0.000 1.114 270 L CA -0.149 54.900 54.840 0.349 0.000 0.804 270 L CB 0.959 43.137 42.059 0.199 0.000 1.146 270 L HN 0.598 nan 8.230 nan 0.000 0.451 271 S N -0.255 115.493 115.700 0.081 0.000 2.524 271 S HA 0.427 4.899 4.470 0.003 0.000 0.216 271 S C 1.223 175.797 174.600 -0.043 0.000 0.987 271 S CA 0.048 58.149 58.200 -0.165 0.000 0.909 271 S CB -0.795 62.053 63.200 -0.586 0.000 0.781 271 S HN 1.643 nan 8.310 nan 0.000 0.521 272 G N 1.730 110.549 108.800 0.032 0.000 2.596 272 G HA2 -0.218 3.744 3.960 0.003 0.000 0.304 272 G HA3 -0.218 3.744 3.960 0.003 0.000 0.304 272 G C 0.703 175.674 174.900 0.117 0.000 1.189 272 G CA 0.107 45.254 45.100 0.079 0.000 0.986 272 G HN 1.372 nan 8.290 nan 0.000 0.548 273 G N 0.208 109.129 108.800 0.202 0.000 3.393 273 G HA2 0.477 4.438 3.960 0.003 0.000 0.255 273 G HA3 0.477 4.438 3.960 0.003 0.000 0.255 273 G C 0.577 175.554 174.900 0.128 0.000 1.097 273 G CA 0.784 46.049 45.100 0.274 0.000 0.780 273 G HN 0.735 nan 8.290 nan 0.000 0.540 274 Q N 1.298 121.116 119.800 0.030 0.000 2.392 274 Q HA 0.312 4.654 4.340 0.003 0.000 0.262 274 Q C 0.829 176.796 176.000 -0.054 0.000 1.003 274 Q CA -0.135 55.647 55.803 -0.034 0.000 0.888 274 Q CB 1.018 29.704 28.738 -0.087 0.000 1.260 274 Q HN 0.406 nan 8.270 nan 0.000 0.435 275 S N 1.110 116.782 115.700 -0.047 0.000 2.596 275 S HA 0.003 4.474 4.470 0.003 0.000 0.260 275 S C 0.727 175.275 174.600 -0.087 0.000 1.336 275 S CA -0.441 57.731 58.200 -0.047 0.000 0.993 275 S CB 0.764 63.948 63.200 -0.027 0.000 0.923 275 S HN 0.676 nan 8.310 nan 0.000 0.567 276 E N 0.255 120.412 120.200 -0.072 0.000 2.077 276 E HA -0.173 4.178 4.350 0.003 0.000 0.193 276 E C 1.855 178.396 176.600 -0.097 0.000 0.989 276 E CA 1.160 57.505 56.400 -0.092 0.000 0.800 276 E CB -0.111 29.558 29.700 -0.052 0.000 0.746 276 E HN 0.637 nan 8.360 nan 0.000 0.452 277 E N 1.162 121.328 120.200 -0.057 0.000 2.046 277 E HA -0.159 4.193 4.350 0.003 0.000 0.190 277 E C 1.840 178.415 176.600 -0.042 0.000 0.982 277 E CA 0.992 57.372 56.400 -0.034 0.000 0.800 277 E CB -0.013 29.700 29.700 0.021 0.000 0.756 277 E HN 0.273 nan 8.360 nan 0.000 0.449 278 E N 0.153 120.327 120.200 -0.043 0.000 2.070 278 E HA -0.219 4.133 4.350 0.003 0.000 0.197 278 E C 1.978 178.539 176.600 -0.066 0.000 1.004 278 E CA 1.242 57.616 56.400 -0.043 0.000 0.805 278 E CB -0.171 29.499 29.700 -0.050 0.000 0.744 278 E HN 0.256 nan 8.360 nan 0.000 0.451 279 A N 0.653 123.403 122.820 -0.116 0.000 1.940 279 A HA -0.209 4.113 4.320 0.003 0.000 0.219 279 A C 2.340 179.918 177.584 -0.011 0.000 1.176 279 A CA 2.081 54.029 52.037 -0.150 0.000 0.631 279 A CB -0.774 17.957 19.000 -0.449 0.000 0.814 279 A HN 0.218 nan 8.150 nan 0.000 0.446 280 T N -0.699 113.805 114.554 -0.084 0.000 2.770 280 T HA -0.060 4.292 4.350 0.003 0.000 0.258 280 T C 1.902 176.528 174.700 -0.123 0.000 1.039 280 T CA 1.372 63.355 62.100 -0.194 0.000 1.143 280 T CB -0.457 68.093 68.868 -0.531 0.000 0.866 280 T HN 0.139 nan 8.240 nan 0.000 0.428 281 V N 2.819 122.712 119.914 -0.034 0.000 2.332 281 V HA -0.198 3.924 4.120 0.003 0.000 0.248 281 V C 2.480 178.600 176.094 0.043 0.000 1.055 281 V CA 1.530 63.884 62.300 0.090 0.000 1.038 281 V CB -0.673 31.215 31.823 0.107 0.000 0.651 281 V HN 0.437 nan 8.190 nan 0.000 0.450 282 N N 0.120 118.819 118.700 -0.001 0.000 2.084 282 N HA -0.151 4.591 4.740 0.003 0.000 0.190 282 N C 1.712 177.194 175.510 -0.046 0.000 1.030 282 N CA 1.436 54.466 53.050 -0.034 0.000 0.849 282 N CB -0.603 37.844 38.487 -0.065 0.000 1.012 282 N HN 0.390 nan 8.380 nan 0.000 0.423 283 L N 0.824 122.035 121.223 -0.020 0.000 2.079 283 L HA -0.059 4.283 4.340 0.003 0.000 0.210 283 L C 2.318 179.214 176.870 0.044 0.000 1.081 283 L CA 1.528 56.370 54.840 0.003 0.000 0.752 283 L CB -0.948 41.167 42.059 0.094 0.000 0.896 283 L HN 0.030 nan 8.230 nan 0.000 0.433 284 S N -1.039 114.696 115.700 0.058 0.000 2.355 284 S HA -0.092 4.380 4.470 0.003 0.000 0.222 284 S C 2.134 176.779 174.600 0.076 0.000 1.031 284 S CA 1.018 59.276 58.200 0.097 0.000 0.993 284 S CB -0.386 62.912 63.200 0.163 0.000 0.859 284 S HN 0.668 nan 8.310 nan 0.000 0.453 285 A N 1.363 124.216 122.820 0.054 0.000 1.933 285 A HA -0.027 4.295 4.320 0.003 0.000 0.218 285 A C 2.060 179.665 177.584 0.036 0.000 1.175 285 A CA 1.409 53.469 52.037 0.039 0.000 0.628 285 A CB -0.769 18.245 19.000 0.024 0.000 0.814 285 A HN 0.605 nan 8.150 nan 0.000 0.444 286 I N 0.124 120.707 120.570 0.020 0.000 2.208 286 I HA -0.250 3.922 4.170 0.003 0.000 0.245 286 I C 1.395 177.567 176.117 0.092 0.000 1.097 286 I CA 1.149 62.471 61.300 0.036 0.000 1.363 286 I CB -0.329 37.652 38.000 -0.031 0.000 1.051 286 I HN 0.335 nan 8.210 nan 0.000 0.413 287 N N 1.059 119.816 118.700 0.095 0.000 2.434 287 N HA -0.019 4.723 4.740 0.003 0.000 0.196 287 N C 0.584 176.141 175.510 0.079 0.000 1.183 287 N CA 0.417 53.531 53.050 0.107 0.000 0.849 287 N CB -0.011 38.544 38.487 0.113 0.000 0.992 287 N HN 0.439 nan 8.380 nan 0.000 0.460 288 N N -0.134 118.606 118.700 0.067 0.000 2.159 288 N HA 0.063 4.805 4.740 0.003 0.000 0.217 288 N C -0.298 175.240 175.510 0.046 0.000 1.223 288 N CA 0.014 53.095 53.050 0.051 0.000 0.896 288 N CB 1.637 40.151 38.487 0.045 0.000 1.064 288 N HN -0.112 nan 8.380 nan 0.000 0.518 289 V N 4.164 124.111 119.914 0.056 0.000 2.529 289 V HA 0.090 4.212 4.120 0.003 0.000 0.292 289 V C -1.698 174.421 176.094 0.042 0.000 1.028 289 V CA -0.673 61.658 62.300 0.051 0.000 1.074 289 V CB 0.919 32.782 31.823 0.067 0.000 0.958 289 V HN 0.073 nan 8.190 nan 0.000 0.481 290 P HA 0.293 nan 4.420 nan 0.000 0.225 290 P C -0.762 176.548 177.300 0.017 0.000 1.768 290 P CA 0.271 63.383 63.100 0.020 0.000 0.943 290 P CB -0.096 31.614 31.700 0.016 0.000 1.936 291 L N 0.502 121.736 121.223 0.019 0.000 2.424 291 L HA 0.480 4.822 4.340 0.003 0.000 0.258 291 L C 0.467 177.330 176.870 -0.013 0.000 0.995 291 L CA -1.433 53.412 54.840 0.009 0.000 0.821 291 L CB 2.325 44.402 42.059 0.030 0.000 1.383 291 L HN -0.113 nan 8.230 nan 0.000 0.410 292 I N 1.845 122.387 120.570 -0.046 0.000 2.648 292 I HA 0.076 4.248 4.170 0.003 0.000 0.284 292 I C 0.076 176.089 176.117 -0.172 0.000 1.153 292 I CA 0.465 61.704 61.300 -0.102 0.000 1.426 292 I CB 0.288 38.217 38.000 -0.120 0.000 1.381 292 I HN 0.461 nan 8.210 nan 0.000 0.571 293 R N 7.310 127.679 120.500 -0.219 0.000 2.472 293 R HA 0.256 4.598 4.340 0.003 0.000 0.294 293 R C -1.926 174.065 176.300 -0.516 0.000 1.243 293 R CA -1.169 54.714 56.100 -0.362 0.000 1.023 293 R CB 1.071 31.369 30.300 -0.003 0.000 1.157 293 R HN 0.436 nan 8.270 nan 0.000 0.530 294 P HA -0.050 nan 4.420 nan 0.000 0.245 294 P C -0.723 176.223 177.300 -0.590 0.000 1.212 294 P CA 0.515 63.148 63.100 -0.778 0.000 0.774 294 P CB 0.358 31.563 31.700 -0.825 0.000 0.999 295 W N -0.461 120.816 121.300 -0.038 0.000 2.950 295 W HA 0.682 5.344 4.660 0.003 0.000 0.340 295 W C -0.563 175.934 176.519 -0.037 0.000 1.139 295 W CA -1.727 55.586 57.345 -0.053 0.000 1.188 295 W CB 1.001 30.415 29.460 -0.076 0.000 1.426 295 W HN -0.226 nan 8.180 nan 0.000 0.531 296 A N 2.432 125.382 122.820 0.217 0.000 2.477 296 A HA 0.491 4.813 4.320 0.003 0.000 0.246 296 A C -0.576 177.085 177.584 0.130 0.000 1.078 296 A CA -0.019 52.093 52.037 0.125 0.000 0.770 296 A CB 0.192 19.213 19.000 0.035 0.000 1.011 296 A HN 0.646 nan 8.150 nan 0.000 0.494 297 L N 3.369 124.686 121.223 0.158 0.000 2.337 297 L HA 0.414 4.756 4.340 0.003 0.000 0.269 297 L C 0.522 177.516 176.870 0.207 0.000 1.018 297 L CA -0.130 54.834 54.840 0.207 0.000 0.876 297 L CB 1.155 43.436 42.059 0.371 0.000 1.236 297 L HN 0.888 nan 8.230 nan 0.000 0.436 298 T N 1.539 116.152 114.554 0.099 0.000 2.598 298 T HA 0.692 5.044 4.350 0.003 0.000 0.254 298 T C -1.050 173.696 174.700 0.078 0.000 0.889 298 T CA -0.362 61.773 62.100 0.058 0.000 1.091 298 T CB 1.085 69.849 68.868 -0.174 0.000 1.437 298 T HN 0.213 nan 8.240 nan 0.000 0.542 299 F N -0.124 119.708 119.950 -0.197 0.000 2.556 299 F HA 0.837 5.366 4.527 0.003 0.000 0.327 299 F C -0.046 175.564 175.800 -0.316 0.000 1.059 299 F CA -1.125 56.586 58.000 -0.481 0.000 0.953 299 F CB 1.784 40.039 39.000 -1.242 0.000 1.227 299 F HN 0.353 nan 8.300 nan 0.000 0.478 300 S N 2.015 117.690 115.700 -0.042 0.000 2.317 300 S HA 0.400 4.871 4.470 0.003 0.000 0.144 300 S C -1.802 173.042 174.600 0.407 0.000 1.660 300 S CA -0.393 57.872 58.200 0.109 0.000 1.273 300 S CB -0.566 62.677 63.200 0.071 0.000 1.330 300 S HN 0.507 nan 8.310 nan 0.000 0.395 301 Y N 1.049 121.533 120.300 0.306 0.000 2.334 301 Y HA 0.638 5.190 4.550 0.003 0.000 0.328 301 Y C 1.205 177.201 175.900 0.159 0.000 1.130 301 Y CA -0.712 57.514 58.100 0.211 0.000 1.163 301 Y CB 1.288 39.849 38.460 0.168 0.000 1.207 301 Y HN 0.500 nan 8.280 nan 0.000 0.471 302 G N 2.614 111.574 108.800 0.267 0.000 2.529 302 G HA2 0.045 4.007 3.960 0.003 0.000 0.220 302 G HA3 0.045 4.007 3.960 0.003 0.000 0.220 302 G C 1.266 176.238 174.900 0.120 0.000 1.976 302 G CA -0.286 44.916 45.100 0.170 0.000 0.789 302 G HN 0.532 nan 8.290 nan 0.000 0.695 303 R N 0.762 121.303 120.500 0.068 0.000 2.105 303 R HA -0.007 4.335 4.340 0.003 0.000 0.239 303 R C 2.740 179.050 176.300 0.016 0.000 1.135 303 R CA 1.279 57.400 56.100 0.035 0.000 0.967 303 R CB -0.429 29.875 30.300 0.008 0.000 0.861 303 R HN 0.331 nan 8.270 nan 0.000 0.442 304 A N 0.599 123.402 122.820 -0.029 0.000 2.125 304 A HA -0.079 4.243 4.320 0.003 0.000 0.219 304 A C 1.947 179.534 177.584 0.005 0.000 1.156 304 A CA 1.052 53.026 52.037 -0.106 0.000 0.671 304 A CB -0.189 18.553 19.000 -0.430 0.000 0.794 304 A HN 0.244 nan 8.150 nan 0.000 0.459 305 L N -2.367 118.911 121.223 0.092 0.000 2.575 305 L HA 0.077 4.419 4.340 0.003 0.000 0.228 305 L C 2.206 179.124 176.870 0.080 0.000 1.075 305 L CA 0.438 55.337 54.840 0.100 0.000 0.867 305 L CB 0.134 42.292 42.059 0.164 0.000 1.097 305 L HN 0.415 nan 8.230 nan 0.000 0.485 306 Q N -1.099 118.755 119.800 0.090 0.000 2.316 306 Q HA 0.182 4.523 4.340 0.003 0.000 0.235 306 Q C 2.166 178.222 176.000 0.093 0.000 0.863 306 Q CA 0.537 56.410 55.803 0.117 0.000 0.939 306 Q CB 0.565 29.404 28.738 0.169 0.000 1.108 306 Q HN 0.403 nan 8.270 nan 0.000 0.522 307 A N 0.984 123.836 122.820 0.053 0.000 1.884 307 A HA -0.255 4.066 4.320 0.003 0.000 0.219 307 A C 2.187 179.796 177.584 0.043 0.000 1.197 307 A CA 2.220 54.277 52.037 0.032 0.000 0.637 307 A CB -0.680 18.327 19.000 0.012 0.000 0.827 307 A HN 0.243 nan 8.150 nan 0.000 0.450 308 S N -0.937 114.790 115.700 0.046 0.000 2.428 308 S HA -0.032 4.440 4.470 0.003 0.000 0.230 308 S C 1.844 176.493 174.600 0.081 0.000 1.014 308 S CA 0.998 59.229 58.200 0.051 0.000 0.957 308 S CB -0.310 62.913 63.200 0.039 0.000 0.784 308 S HN 0.348 nan 8.310 nan 0.000 0.499 309 V N 2.187 122.162 119.914 0.102 0.000 2.237 309 V HA -0.188 3.934 4.120 0.003 0.000 0.245 309 V C 2.218 178.447 176.094 0.224 0.000 1.046 309 V CA 1.665 64.053 62.300 0.147 0.000 1.007 309 V CB -0.723 31.190 31.823 0.149 0.000 0.638 309 V HN 0.405 nan 8.190 nan 0.000 0.445 310 L N -0.396 120.949 121.223 0.204 0.000 2.013 310 L HA -0.266 4.076 4.340 0.003 0.000 0.212 310 L C 2.769 179.737 176.870 0.164 0.000 1.073 310 L CA 2.253 57.204 54.840 0.185 0.000 0.753 310 L CB -0.541 41.509 42.059 -0.014 0.000 0.890 310 L HN 0.304 nan 8.230 nan 0.000 0.432 311 R N 0.012 120.569 120.500 0.095 0.000 2.083 311 R HA -0.208 4.134 4.340 0.003 0.000 0.237 311 R C 2.274 178.622 176.300 0.079 0.000 1.137 311 R CA 1.689 57.823 56.100 0.058 0.000 0.951 311 R CB -0.367 29.956 30.300 0.038 0.000 0.851 311 R HN 0.352 nan 8.270 nan 0.000 0.434 312 A N -0.041 122.849 122.820 0.118 0.000 1.902 312 A HA -0.193 4.129 4.320 0.003 0.000 0.217 312 A C 1.919 179.616 177.584 0.188 0.000 1.181 312 A CA 1.359 53.471 52.037 0.126 0.000 0.623 312 A CB -1.085 17.988 19.000 0.121 0.000 0.818 312 A HN 0.712 nan 8.150 nan 0.000 0.443 313 W N -0.137 121.182 121.300 0.032 0.000 2.348 313 W HA 0.031 4.692 4.660 0.003 0.000 0.324 313 W C 1.826 178.355 176.519 0.016 0.000 1.209 313 W CA 2.415 59.783 57.345 0.039 0.000 1.275 313 W CB -0.599 28.911 29.460 0.083 0.000 1.175 313 W HN 0.985 nan 8.180 nan 0.000 0.461 314 A N -1.126 121.607 122.820 -0.146 0.000 3.396 314 A HA -0.075 4.246 4.320 0.003 0.000 0.267 314 A C 1.899 179.065 177.584 -0.697 0.000 1.139 314 A CA 2.485 54.326 52.037 -0.327 0.000 1.115 314 A CB -2.120 16.770 19.000 -0.183 0.000 1.133 314 A HN 1.915 nan 8.150 nan 0.000 0.920 315 G N -2.122 105.743 108.800 -1.557 0.000 2.176 315 G HA2 -0.188 3.774 3.960 0.003 0.000 0.232 315 G HA3 -0.188 3.774 3.960 0.003 0.000 0.232 315 G C -0.079 174.269 174.900 -0.919 0.000 0.986 315 G CA 0.737 44.771 45.100 -1.778 0.000 0.643 315 G HN 1.207 nan 8.290 nan 0.000 0.522 316 K N 0.329 120.352 120.400 -0.628 0.000 2.227 316 K HA 0.448 4.770 4.320 0.003 0.000 0.280 316 K C 0.910 177.551 176.600 0.068 0.000 1.041 316 K CA -0.679 55.500 56.287 -0.180 0.000 0.905 316 K CB 1.641 34.072 32.500 -0.115 0.000 1.068 316 K HN -0.004 nan 8.250 nan 0.000 0.470 317 K N 2.257 122.736 120.400 0.131 0.000 2.360 317 K HA -0.170 4.152 4.320 0.003 0.000 0.201 317 K C 0.614 177.308 176.600 0.157 0.000 1.046 317 K CA 1.548 57.955 56.287 0.200 0.000 0.940 317 K CB 0.168 32.748 32.500 0.132 0.000 0.748 317 K HN 0.498 nan 8.250 nan 0.000 0.465 318 E N -1.229 119.037 120.200 0.111 0.000 2.442 318 E HA 0.031 4.383 4.350 0.003 0.000 0.195 318 E C 0.601 177.263 176.600 0.103 0.000 1.030 318 E CA 0.637 57.089 56.400 0.085 0.000 0.869 318 E CB 0.084 29.815 29.700 0.052 0.000 0.857 318 E HN 0.389 nan 8.360 nan 0.000 0.505 319 N N 0.110 118.903 118.700 0.155 0.000 2.280 319 N HA 0.183 4.925 4.740 0.003 0.000 0.192 319 N C 1.037 176.688 175.510 0.234 0.000 1.109 319 N CA -0.128 53.030 53.050 0.180 0.000 0.855 319 N CB 0.273 38.863 38.487 0.173 0.000 0.974 319 N HN 0.065 nan 8.380 nan 0.000 0.482 320 I N 1.461 122.161 120.570 0.217 0.000 2.091 320 I HA -0.342 3.830 4.170 0.003 0.000 0.239 320 I C 2.601 178.749 176.117 0.053 0.000 1.061 320 I CA 1.296 62.664 61.300 0.115 0.000 1.317 320 I CB -0.401 37.643 38.000 0.073 0.000 1.031 320 I HN 0.196 nan 8.210 nan 0.000 0.401 321 A N 0.685 123.538 122.820 0.055 0.000 1.917 321 A HA -0.235 4.087 4.320 0.003 0.000 0.219 321 A C 2.538 180.147 177.584 0.042 0.000 1.182 321 A CA 2.200 54.259 52.037 0.037 0.000 0.633 321 A CB -0.952 18.071 19.000 0.038 0.000 0.819 321 A HN 0.494 nan 8.150 nan 0.000 0.448 322 A N -0.527 122.331 122.820 0.065 0.000 1.865 322 A HA 0.088 4.410 4.320 0.003 0.000 0.217 322 A C 2.501 180.127 177.584 0.070 0.000 1.191 322 A CA 2.142 54.220 52.037 0.068 0.000 0.623 322 A CB -1.571 17.479 19.000 0.083 0.000 0.826 322 A HN 0.814 nan 8.150 nan 0.000 0.444 323 G N -0.888 107.968 108.800 0.094 0.000 2.459 323 G HA2 -0.283 3.678 3.960 0.003 0.000 0.217 323 G HA3 -0.283 3.678 3.960 0.003 0.000 0.217 323 G C 1.595 176.508 174.900 0.023 0.000 1.183 323 G CA 1.082 46.234 45.100 0.085 0.000 0.776 323 G HN 0.657 nan 8.290 nan 0.000 0.552 324 Q N 0.034 119.828 119.800 -0.010 0.000 2.135 324 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 324 Q C 2.456 178.456 176.000 -0.000 0.000 0.981 324 Q CA 1.070 56.856 55.803 -0.028 0.000 0.856 324 Q CB -0.204 28.512 28.738 -0.037 0.000 0.902 324 Q HN 0.480 nan 8.270 nan 0.000 0.425 325 N N 0.167 118.877 118.700 0.016 0.000 2.188 325 N HA -0.133 4.609 4.740 0.003 0.000 0.184 325 N C 1.551 177.077 175.510 0.026 0.000 1.018 325 N CA 0.810 53.873 53.050 0.023 0.000 0.858 325 N CB 0.142 38.646 38.487 0.028 0.000 0.989 325 N HN 0.251 nan 8.380 nan 0.000 0.426 326 E N 1.170 121.388 120.200 0.031 0.000 2.106 326 E HA -0.123 4.229 4.350 0.003 0.000 0.192 326 E C 2.037 178.653 176.600 0.026 0.000 0.984 326 E CA 0.330 56.751 56.400 0.034 0.000 0.806 326 E CB -0.363 29.365 29.700 0.047 0.000 0.750 326 E HN 0.243 nan 8.360 nan 0.000 0.458 327 L N 0.810 122.045 121.223 0.021 0.000 2.017 327 L HA -0.124 4.218 4.340 0.003 0.000 0.208 327 L C 2.231 179.111 176.870 0.017 0.000 1.073 327 L CA 1.449 56.298 54.840 0.016 0.000 0.745 327 L CB -0.666 41.391 42.059 -0.004 0.000 0.894 327 L HN 0.055 nan 8.230 nan 0.000 0.432 328 L N -0.646 120.587 121.223 0.017 0.000 2.017 328 L HA -0.251 4.091 4.340 0.003 0.000 0.208 328 L C 2.649 179.532 176.870 0.021 0.000 1.073 328 L CA 1.618 56.471 54.840 0.021 0.000 0.745 328 L CB -0.581 41.490 42.059 0.021 0.000 0.894 328 L HN 0.256 nan 8.230 nan 0.000 0.432 329 K N -0.707 119.706 120.400 0.022 0.000 2.026 329 K HA -0.160 4.162 4.320 0.003 0.000 0.208 329 K C 2.368 178.973 176.600 0.008 0.000 1.048 329 K CA 1.071 57.373 56.287 0.026 0.000 0.929 329 K CB -0.051 32.468 32.500 0.032 0.000 0.713 329 K HN 0.050 nan 8.250 nan 0.000 0.439 330 R N 0.274 120.768 120.500 -0.010 0.000 2.115 330 R HA 0.009 4.350 4.340 0.003 0.000 0.230 330 R C 2.062 178.295 176.300 -0.112 0.000 1.111 330 R CA 1.297 57.363 56.100 -0.057 0.000 0.976 330 R CB -0.592 29.686 30.300 -0.038 0.000 0.870 330 R HN 0.228 nan 8.270 nan 0.000 0.445 331 A N 0.729 123.515 122.820 -0.057 0.000 1.930 331 A HA -0.160 4.162 4.320 0.003 0.000 0.217 331 A C 2.120 179.685 177.584 -0.032 0.000 1.175 331 A CA 1.630 53.640 52.037 -0.045 0.000 0.627 331 A CB -0.272 18.759 19.000 0.051 0.000 0.815 331 A HN 0.140 nan 8.150 nan 0.000 0.443 332 K N 0.465 120.864 120.400 -0.002 0.000 2.002 332 K HA -0.022 4.300 4.320 0.003 0.000 0.209 332 K C 1.995 178.606 176.600 0.019 0.000 1.048 332 K CA 1.859 58.163 56.287 0.028 0.000 0.930 332 K CB -0.665 31.863 32.500 0.045 0.000 0.714 332 K HN 0.299 nan 8.250 nan 0.000 0.438 333 A N 0.900 123.708 122.820 -0.020 0.000 1.933 333 A HA -0.156 4.166 4.320 0.003 0.000 0.218 333 A C 1.941 179.379 177.584 -0.244 0.000 1.175 333 A CA 1.841 53.838 52.037 -0.065 0.000 0.628 333 A CB -0.653 18.239 19.000 -0.180 0.000 0.814 333 A HN 0.431 nan 8.150 nan 0.000 0.444 334 N N -0.031 118.466 118.700 -0.338 0.000 2.270 334 N HA -0.084 4.658 4.740 0.003 0.000 0.181 334 N C 1.859 177.259 175.510 -0.182 0.000 1.016 334 N CA 1.226 53.954 53.050 -0.537 0.000 0.870 334 N CB -0.553 37.170 38.487 -1.274 0.000 0.979 334 N HN 0.478 nan 8.380 nan 0.000 0.431 335 G N 1.347 110.154 108.800 0.012 0.000 2.418 335 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 335 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 335 G C 1.224 176.206 174.900 0.136 0.000 1.158 335 G CA 0.745 45.965 45.100 0.201 0.000 0.771 335 G HN 0.211 nan 8.290 nan 0.000 0.545 336 D N 1.101 121.560 120.400 0.099 0.000 2.097 336 D HA -0.067 4.575 4.640 0.003 0.000 0.195 336 D C 2.863 179.243 176.300 0.133 0.000 0.989 336 D CA 1.325 55.401 54.000 0.127 0.000 0.827 336 D CB -0.572 40.337 40.800 0.183 0.000 0.966 336 D HN 0.287 nan 8.370 nan 0.000 0.456 337 A N 1.171 124.052 122.820 0.101 0.000 1.908 337 A HA -0.115 4.207 4.320 0.003 0.000 0.218 337 A C 2.273 179.930 177.584 0.120 0.000 1.181 337 A CA 2.270 54.362 52.037 0.091 0.000 0.627 337 A CB -0.757 18.225 19.000 -0.030 0.000 0.818 337 A HN 0.243 nan 8.150 nan 0.000 0.445 338 A N -1.421 121.491 122.820 0.153 0.000 2.178 338 A HA -0.109 4.213 4.320 0.003 0.000 0.218 338 A C 1.844 179.503 177.584 0.126 0.000 1.157 338 A CA 1.514 53.657 52.037 0.176 0.000 0.689 338 A CB -0.324 18.806 19.000 0.217 0.000 0.787 338 A HN 0.692 nan 8.150 nan 0.000 0.465 339 Q N -2.392 117.475 119.800 0.112 0.000 2.189 339 Q HA 0.301 4.643 4.340 0.003 0.000 0.223 339 Q C 0.913 176.964 176.000 0.086 0.000 0.828 339 Q CA 0.268 56.124 55.803 0.089 0.000 0.967 339 Q CB 0.735 29.519 28.738 0.077 0.000 1.139 339 Q HN 0.801 nan 8.270 nan 0.000 0.497 340 G N 2.042 110.901 108.800 0.099 0.000 2.153 340 G HA2 -0.306 3.656 3.960 0.003 0.000 0.252 340 G HA3 -0.306 3.656 3.960 0.003 0.000 0.252 340 G C 0.438 175.393 174.900 0.091 0.000 0.994 340 G CA 0.456 45.612 45.100 0.093 0.000 0.698 340 G HN 0.248 nan 8.290 nan 0.000 0.521 341 K N -0.650 119.813 120.400 0.105 0.000 2.498 341 K HA 0.245 4.567 4.320 0.003 0.000 0.207 341 K C 0.043 176.714 176.600 0.118 0.000 1.033 341 K CA -0.612 55.728 56.287 0.089 0.000 1.138 341 K CB 0.549 33.092 32.500 0.072 0.000 0.860 341 K HN 0.406 nan 8.250 nan 0.000 0.490 342 Y N 1.280 121.592 120.300 0.021 0.000 2.336 342 Y HA 0.149 4.701 4.550 0.003 0.000 0.335 342 Y C 0.127 176.033 175.900 0.010 0.000 1.046 342 Y CA -0.694 57.415 58.100 0.014 0.000 1.198 342 Y CB 0.547 39.014 38.460 0.011 0.000 1.182 342 Y HN -0.252 nan 8.280 nan 0.000 0.502 346 G N 1.384 110.191 108.800 0.012 0.000 2.148 346 G HA2 -0.141 3.820 3.960 0.003 0.000 0.254 346 G HA3 -0.141 3.820 3.960 0.003 0.000 0.254 346 G C 1.266 176.170 174.900 0.006 0.000 0.981 346 G CA 1.466 46.592 45.100 0.044 0.000 0.670 346 G HN 2.345 nan 8.290 nan 0.000 0.528 347 S N -1.113 114.536 115.700 -0.086 0.000 2.527 347 S HA 0.517 4.989 4.470 0.003 0.000 0.222 347 S C 2.023 176.670 174.600 0.078 0.000 0.985 347 S CA 1.071 59.231 58.200 -0.068 0.000 0.921 347 S CB 0.263 63.335 63.200 -0.214 0.000 0.772 347 S HN 1.673 nan 8.310 nan 0.000 0.529 348 A N 0.311 123.254 122.820 0.205 0.000 2.390 348 A HA 0.709 5.031 4.320 0.003 0.000 0.232 348 A C 1.048 178.693 177.584 0.102 0.000 1.233 348 A CA 0.146 52.289 52.037 0.176 0.000 0.907 348 A CB -0.216 18.915 19.000 0.219 0.000 0.967 348 A HN 1.361 nan 8.150 nan 0.000 0.512 352 G N -0.147 108.665 108.800 0.019 0.000 2.795 352 G HA2 0.273 4.235 3.960 0.003 0.000 0.664 352 G HA3 0.273 4.235 3.960 0.003 0.000 0.664 352 G C 0.284 175.188 174.900 0.006 0.000 1.381 352 G CA 0.196 45.301 45.100 0.009 0.000 0.853 352 G HN 2.088 nan 8.290 nan 0.000 0.545 353 S N -0.401 115.300 115.700 0.001 0.000 2.658 353 S HA 0.516 4.988 4.470 0.003 0.000 0.249 353 S C 1.781 176.381 174.600 0.000 0.000 1.363 353 S CA 0.941 59.142 58.200 0.002 0.000 0.964 353 S CB 0.683 63.883 63.200 -0.000 0.000 0.973 353 S HN 2.268 nan 8.310 nan 0.000 0.588 354 G N -0.271 108.530 108.800 0.003 0.000 2.682 354 G HA2 0.409 4.371 3.960 0.003 0.000 0.221 354 G HA3 0.409 4.371 3.960 0.003 0.000 0.221 354 G C -0.320 174.584 174.900 0.007 0.000 1.386 354 G CA -0.010 45.093 45.100 0.004 0.000 0.909 354 G HN 0.773 nan 8.290 nan 0.000 0.558 355 S N -0.062 115.650 115.700 0.021 0.000 2.672 355 S HA 0.437 4.909 4.470 0.003 0.000 0.291 355 S C -0.013 174.627 174.600 0.067 0.000 1.145 355 S CA -0.500 57.727 58.200 0.045 0.000 1.013 355 S CB 1.769 65.001 63.200 0.054 0.000 1.017 355 S HN 0.272 nan 8.310 nan 0.000 0.487 356 L N 2.261 123.526 121.223 0.070 0.000 2.728 356 L HA 0.392 4.734 4.340 0.003 0.000 0.235 356 L C 0.005 176.926 176.870 0.087 0.000 1.197 356 L CA -0.038 54.833 54.840 0.051 0.000 0.992 356 L CB -0.335 41.733 42.059 0.015 0.000 1.263 356 L HN 0.553 nan 8.230 nan 0.000 0.484 357 F N 1.631 121.577 119.950 -0.007 0.000 2.467 357 F HA 0.389 4.918 4.527 0.003 0.000 0.362 357 F C -0.097 175.698 175.800 -0.009 0.000 1.090 357 F CA -0.415 57.591 58.000 0.010 0.000 1.202 357 F CB 0.706 39.714 39.000 0.014 0.000 1.113 357 F HN -0.313 nan 8.300 nan 0.000 0.541 358 V N 6.745 126.195 119.914 -0.772 0.000 2.407 358 V HA 0.608 4.730 4.120 0.003 0.000 0.291 358 V C 0.072 175.446 176.094 -1.200 0.000 1.018 358 V CA -0.929 60.932 62.300 -0.730 0.000 0.842 358 V CB 0.955 32.544 31.823 -0.390 0.000 0.996 358 V HN 1.019 nan 8.190 nan 0.000 0.426 359 A N 4.332 126.579 122.820 -0.955 0.000 2.401 359 A HA 0.677 4.999 4.320 0.003 0.000 0.259 359 A C 0.504 177.833 177.584 -0.425 0.000 1.103 359 A CA -0.032 51.657 52.037 -0.580 0.000 0.789 359 A CB 0.019 19.012 19.000 -0.011 0.000 1.035 359 A HN 1.027 nan 8.150 nan 0.000 0.491 360 N N 1.162 119.634 118.700 -0.380 0.000 3.583 360 N HA -0.095 4.646 4.740 0.003 0.000 0.270 360 N C -0.125 175.186 175.510 -0.331 0.000 1.016 360 N CA 0.274 53.189 53.050 -0.225 0.000 0.705 360 N CB -0.884 37.517 38.487 -0.143 0.000 1.267 360 N HN 0.905 nan 8.380 nan 0.000 0.572 361 H N -0.015 119.048 119.070 -0.011 0.000 2.368 361 H HA 0.206 4.764 4.556 0.003 0.000 0.311 361 H C 1.122 176.462 175.328 0.021 0.000 1.042 361 H CA 0.723 56.764 56.048 -0.011 0.000 1.377 361 H CB 0.383 30.141 29.762 -0.008 0.000 1.473 361 H HN 0.497 nan 8.280 nan 0.000 0.593 362 A N 0.974 123.921 122.820 0.212 0.000 2.362 362 A HA 0.426 4.748 4.320 0.003 0.000 0.276 362 A C -1.034 176.751 177.584 0.335 0.000 1.153 362 A CA 0.056 52.207 52.037 0.190 0.000 0.813 362 A CB -0.427 18.701 19.000 0.212 0.000 1.081 362 A HN 0.457 nan 8.150 nan 0.000 0.507 363 Y N 0.000 120.302 120.300 0.003 0.000 2.660 363 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 363 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 363 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758