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 3l9n_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWESP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHK DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPXXXGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.642 174.600 0.070 0.000 1.055 14 S CA 0.000 58.226 58.200 0.043 0.000 1.107 14 S CB 0.000 63.220 63.200 0.033 0.000 0.593 15 V N 1.742 121.683 119.914 0.045 0.000 2.324 15 V HA -0.190 3.931 4.120 0.002 0.000 0.250 15 V C 3.297 179.476 176.094 0.142 0.000 1.060 15 V CA 3.083 65.429 62.300 0.077 0.000 1.042 15 V CB -1.818 30.016 31.823 0.018 0.000 0.650 15 V HN 1.123 nan 8.190 nan 0.000 0.450 16 K N -0.093 120.353 120.400 0.077 0.000 2.026 16 K HA -0.252 4.069 4.320 0.002 0.000 0.208 16 K C 2.027 178.669 176.600 0.069 0.000 1.048 16 K CA 1.894 58.217 56.287 0.059 0.000 0.929 16 K CB -0.764 31.753 32.500 0.029 0.000 0.713 16 K HN 0.513 nan 8.250 nan 0.000 0.439 17 E N -0.221 120.026 120.200 0.079 0.000 2.153 17 E HA -0.109 4.242 4.350 0.002 0.000 0.194 17 E C 1.651 178.317 176.600 0.110 0.000 0.988 17 E CA 1.165 57.610 56.400 0.076 0.000 0.811 17 E CB -0.513 29.230 29.700 0.072 0.000 0.746 17 E HN 0.582 nan 8.360 nan 0.000 0.466 18 F N 0.750 120.702 119.950 0.003 0.000 2.051 18 F HA -0.131 4.397 4.527 0.001 0.000 0.296 18 F C 1.933 177.760 175.800 0.045 0.000 1.122 18 F CA 1.590 59.597 58.000 0.012 0.000 1.201 18 F CB -0.618 38.360 39.000 -0.037 0.000 0.978 18 F HN 0.037 nan 8.300 nan 0.000 0.472 19 L N 0.270 121.435 121.223 -0.097 0.000 2.081 19 L HA -0.266 4.076 4.340 0.002 0.000 0.212 19 L C 2.819 179.583 176.870 -0.176 0.000 1.080 19 L CA 1.163 55.881 54.840 -0.202 0.000 0.754 19 L CB -1.439 40.597 42.059 -0.038 0.000 0.893 19 L HN 0.337 nan 8.230 nan 0.000 0.433 20 A N 0.578 123.345 122.820 -0.088 0.000 1.869 20 A HA -0.284 4.037 4.320 0.002 0.000 0.218 20 A C 2.344 179.888 177.584 -0.067 0.000 1.203 20 A CA 2.244 54.247 52.037 -0.057 0.000 0.638 20 A CB -0.493 18.497 19.000 -0.017 0.000 0.831 20 A HN 0.372 nan 8.150 nan 0.000 0.450 21 K N -0.510 119.843 120.400 -0.078 0.000 2.148 21 K HA 0.010 4.331 4.320 0.002 0.000 0.204 21 K C 2.276 178.834 176.600 -0.070 0.000 1.050 21 K CA 0.920 57.175 56.287 -0.054 0.000 0.942 21 K CB -0.326 32.157 32.500 -0.029 0.000 0.724 21 K HN 0.470 nan 8.250 nan 0.000 0.446 22 A N 1.981 124.693 122.820 -0.179 0.000 1.908 22 A HA -0.244 4.077 4.320 0.002 0.000 0.218 22 A C 2.074 179.653 177.584 -0.008 0.000 1.181 22 A CA 1.741 53.716 52.037 -0.103 0.000 0.627 22 A CB -0.370 18.504 19.000 -0.210 0.000 0.818 22 A HN 0.218 nan 8.150 nan 0.000 0.445 23 K N -0.393 119.972 120.400 -0.058 0.000 2.025 23 K HA -0.194 4.127 4.320 0.002 0.000 0.207 23 K C 2.154 178.810 176.600 0.094 0.000 1.049 23 K CA 1.581 57.873 56.287 0.007 0.000 0.933 23 K CB -0.180 32.294 32.500 -0.044 0.000 0.714 23 K HN 0.656 nan 8.250 nan 0.000 0.438 24 E N 0.513 120.740 120.200 0.046 0.000 2.058 24 E HA -0.238 4.113 4.350 0.002 0.000 0.194 24 E C 1.233 177.874 176.600 0.069 0.000 0.997 24 E CA 1.843 58.272 56.400 0.048 0.000 0.801 24 E CB -0.016 29.699 29.700 0.026 0.000 0.746 24 E HN 0.300 nan 8.360 nan 0.000 0.450 25 D N -0.142 120.309 120.400 0.085 0.000 2.178 25 D HA -0.149 4.492 4.640 0.002 0.000 0.201 25 D C 1.601 177.989 176.300 0.146 0.000 0.980 25 D CA 0.737 54.797 54.000 0.101 0.000 0.842 25 D CB -0.383 40.482 40.800 0.109 0.000 0.948 25 D HN 0.252 nan 8.370 nan 0.000 0.472 26 F N 1.076 121.056 119.950 0.049 0.000 2.128 26 F HA -0.122 4.406 4.527 0.002 0.000 0.295 26 F C 1.902 177.766 175.800 0.106 0.000 1.100 26 F CA 0.751 58.796 58.000 0.076 0.000 1.260 26 F CB -0.188 38.815 39.000 0.005 0.000 1.009 26 F HN -0.168 nan 8.300 nan 0.000 0.476 27 L N 0.971 122.171 121.223 -0.038 0.000 2.046 27 L HA -0.201 4.140 4.340 0.002 0.000 0.208 27 L C 2.442 179.270 176.870 -0.069 0.000 1.077 27 L CA 1.609 56.380 54.840 -0.114 0.000 0.747 27 L CB -1.478 40.584 42.059 0.006 0.000 0.896 27 L HN 0.197 nan 8.230 nan 0.000 0.432 28 K N -0.219 120.168 120.400 -0.023 0.000 2.002 28 K HA -0.188 4.133 4.320 0.002 0.000 0.209 28 K C 2.003 178.589 176.600 -0.025 0.000 1.048 28 K CA 1.419 57.702 56.287 -0.008 0.000 0.930 28 K CB 0.058 32.565 32.500 0.012 0.000 0.714 28 K HN 0.284 nan 8.250 nan 0.000 0.438 29 K N -0.446 119.932 120.400 -0.037 0.000 2.288 29 K HA -0.141 4.180 4.320 0.002 0.000 0.201 29 K C 1.824 178.364 176.600 -0.100 0.000 1.048 29 K CA 0.656 56.913 56.287 -0.051 0.000 0.956 29 K CB -0.080 32.415 32.500 -0.008 0.000 0.746 29 K HN 0.405 nan 8.250 nan 0.000 0.461 30 W N 2.683 123.770 121.300 -0.353 0.000 2.402 30 W HA -0.165 4.496 4.660 0.002 0.000 0.286 30 W C 1.180 177.584 176.519 -0.191 0.000 1.221 30 W CA 1.307 58.438 57.345 -0.357 0.000 1.257 30 W CB 0.274 29.391 29.460 -0.571 0.000 1.120 30 W HN 0.074 nan 8.180 nan 0.000 0.551 31 E N 0.344 120.531 120.200 -0.021 0.000 2.072 31 E HA -0.110 4.241 4.350 0.002 0.000 0.191 31 E C 1.120 177.650 176.600 -0.117 0.000 0.985 31 E CA 1.232 57.608 56.400 -0.040 0.000 0.801 31 E CB -0.731 28.972 29.700 0.004 0.000 0.750 31 E HN 0.123 nan 8.360 nan 0.000 0.452 32 S N 2.062 117.694 115.700 -0.113 0.000 2.423 32 S HA 0.546 5.017 4.470 0.002 0.000 0.317 32 S C -2.658 171.854 174.600 -0.147 0.000 1.065 32 S CA -1.510 56.624 58.200 -0.110 0.000 1.111 32 S CB 1.668 64.829 63.200 -0.065 0.000 0.968 32 S HN -0.178 nan 8.310 nan 0.000 0.474 33 P HA 0.572 nan 4.420 nan 0.000 0.308 33 P C -0.985 176.236 177.300 -0.132 0.000 1.457 33 P CA -0.461 62.525 63.100 -0.191 0.000 1.041 33 P CB 1.627 33.163 31.700 -0.274 0.000 1.101 34 A N 3.481 126.236 122.820 -0.107 0.000 2.340 34 A HA 0.487 4.808 4.320 0.002 0.000 0.268 34 A C -0.235 177.305 177.584 -0.074 0.000 1.100 34 A CA -0.134 51.865 52.037 -0.063 0.000 0.803 34 A CB 0.250 19.232 19.000 -0.031 0.000 1.043 34 A HN 0.530 nan 8.150 nan 0.000 0.488 35 Q N 1.191 120.977 119.800 -0.025 0.000 2.365 35 Q HA 0.318 4.659 4.340 0.002 0.000 0.269 35 Q C -0.560 175.493 176.000 0.088 0.000 1.061 35 Q CA -0.921 54.883 55.803 0.002 0.000 0.816 35 Q CB 1.733 30.482 28.738 0.019 0.000 1.325 35 Q HN 1.011 nan 8.270 nan 0.000 0.446 36 N N 0.796 119.597 118.700 0.168 0.000 2.629 36 N HA -0.206 4.536 4.740 0.002 0.000 0.278 36 N C -0.287 175.346 175.510 0.206 0.000 1.102 36 N CA 1.353 54.555 53.050 0.253 0.000 0.759 36 N CB -1.454 37.161 38.487 0.212 0.000 0.911 36 N HN 0.796 nan 8.380 nan 0.000 0.553 37 T N -2.762 111.951 114.554 0.266 0.000 3.129 37 T HA 0.594 4.945 4.350 0.002 0.000 0.251 37 T C 0.894 175.765 174.700 0.286 0.000 1.117 37 T CA 0.495 62.757 62.100 0.269 0.000 1.034 37 T CB 0.325 69.380 68.868 0.313 0.000 0.968 37 T HN 1.010 nan 8.240 nan 0.000 0.526 38 A N 1.138 124.081 122.820 0.206 0.000 2.493 38 A HA 0.732 5.053 4.320 0.002 0.000 0.300 38 A C -1.531 175.770 177.584 -0.471 0.000 1.152 38 A CA -1.255 50.735 52.037 -0.078 0.000 0.643 38 A CB 0.740 19.643 19.000 -0.162 0.000 1.316 38 A HN 0.769 nan 8.150 nan 0.000 0.469 39 H N -2.223 116.287 119.070 -0.933 0.000 2.961 39 H HA 0.655 5.212 4.556 0.002 0.000 0.371 39 H C 0.229 174.934 175.328 -1.038 0.000 1.190 39 H CA -0.780 54.586 56.048 -1.137 0.000 1.138 39 H CB 0.943 30.399 29.762 -0.510 0.000 1.816 39 H HN 0.582 nan 8.280 nan 0.000 0.551 40 L N 1.018 121.770 121.223 -0.784 0.000 2.129 40 L HA -0.137 4.204 4.340 0.002 0.000 0.212 40 L C 0.889 177.626 176.870 -0.222 0.000 1.087 40 L CA 1.950 56.627 54.840 -0.272 0.000 0.757 40 L CB -0.828 41.146 42.059 -0.142 0.000 0.896 40 L HN 0.845 nan 8.230 nan 0.000 0.434 41 D N -1.276 118.944 120.400 -0.301 0.000 2.351 41 D HA -0.167 4.474 4.640 0.002 0.000 0.216 41 D C 1.852 177.841 176.300 -0.519 0.000 0.968 41 D CA 0.690 54.520 54.000 -0.284 0.000 0.899 41 D CB -0.000 40.737 40.800 -0.104 0.000 0.907 41 D HN 0.539 nan 8.370 nan 0.000 0.514 42 Q N -0.897 118.357 119.800 -0.910 0.000 2.403 42 Q HA 0.113 4.454 4.340 0.002 0.000 0.203 42 Q C -0.467 174.716 176.000 -1.363 0.000 0.932 42 Q CA 0.276 55.331 55.803 -1.245 0.000 0.945 42 Q CB 0.442 28.157 28.738 -1.706 0.000 1.045 42 Q HN 0.257 nan 8.270 nan 0.000 0.511 43 F N 0.107 119.794 119.950 -0.437 0.000 2.540 43 F HA 0.321 4.849 4.527 0.002 0.000 0.317 43 F C -0.076 175.633 175.800 -0.150 0.000 1.104 43 F CA -1.155 56.690 58.000 -0.258 0.000 0.913 43 F CB 1.609 40.516 39.000 -0.155 0.000 1.170 43 F HN -0.213 nan 8.300 nan 0.000 0.450 44 E N 3.319 123.568 120.200 0.082 0.000 2.133 44 E HA 0.342 4.693 4.350 0.002 0.000 0.274 44 E C -0.499 176.152 176.600 0.085 0.000 0.930 44 E CA -0.987 55.441 56.400 0.048 0.000 0.770 44 E CB 0.938 30.645 29.700 0.013 0.000 1.104 44 E HN 0.733 nan 8.360 nan 0.000 0.403 45 R N 4.257 124.798 120.500 0.068 0.000 2.491 45 R HA 0.182 4.523 4.340 0.002 0.000 0.283 45 R C 0.139 176.469 176.300 0.051 0.000 1.072 45 R CA 0.137 56.273 56.100 0.060 0.000 1.048 45 R CB 0.542 30.872 30.300 0.050 0.000 0.983 45 R HN 0.612 nan 8.270 nan 0.000 0.450 46 I N 0.816 121.412 120.570 0.043 0.000 3.883 46 I HA 0.209 4.380 4.170 0.002 0.000 0.305 46 I C 0.341 176.473 176.117 0.025 0.000 1.247 46 I CA -0.026 61.298 61.300 0.040 0.000 1.350 46 I CB 0.348 38.381 38.000 0.055 0.000 1.194 46 I HN 0.691 nan 8.210 nan 0.000 0.441 47 K N 0.544 120.948 120.400 0.007 0.000 2.610 47 K HA 0.228 4.549 4.320 0.002 0.000 0.267 47 K C -1.248 175.357 176.600 0.008 0.000 0.943 47 K CA -0.410 55.889 56.287 0.021 0.000 0.862 47 K CB 1.810 34.327 32.500 0.027 0.000 1.376 47 K HN -0.244 nan 8.250 nan 0.000 0.412 48 T N 4.743 119.330 114.554 0.054 0.000 2.737 48 T HA 0.226 4.577 4.350 0.002 0.000 0.296 48 T C 1.226 175.984 174.700 0.097 0.000 0.922 48 T CA -0.235 61.890 62.100 0.041 0.000 1.079 48 T CB 0.323 69.224 68.868 0.055 0.000 0.892 48 T HN 0.454 nan 8.240 nan 0.000 0.514 49 L N 2.416 123.632 121.223 -0.013 0.000 2.446 49 L HA 0.361 4.702 4.340 0.002 0.000 0.219 49 L C 1.336 178.245 176.870 0.065 0.000 1.116 49 L CA -0.063 54.783 54.840 0.010 0.000 0.844 49 L CB 0.021 41.886 42.059 -0.323 0.000 0.970 49 L HN 0.730 nan 8.230 nan 0.000 0.457 50 G N -1.334 107.316 108.800 -0.251 0.000 2.616 50 G HA2 0.448 4.409 3.960 0.002 0.000 0.294 50 G HA3 0.448 4.409 3.960 0.002 0.000 0.294 50 G C -1.609 173.060 174.900 -0.384 0.000 1.489 50 G CA -0.207 44.591 45.100 -0.503 0.000 0.836 50 G HN -0.263 nan 8.290 nan 0.000 0.527 51 T N -1.118 113.127 114.554 -0.515 0.000 2.853 51 T HA 0.922 5.274 4.350 0.002 0.000 0.311 51 T C 0.096 174.536 174.700 -0.434 0.000 1.307 51 T CA 0.890 62.695 62.100 -0.492 0.000 1.019 51 T CB 1.556 70.196 68.868 -0.381 0.000 1.264 51 T HN 2.360 nan 8.240 nan 0.000 0.497 52 G N 0.766 109.164 108.800 -0.671 0.000 2.336 52 G HA2 0.341 4.302 3.960 0.002 0.000 0.286 52 G HA3 0.341 4.302 3.960 0.002 0.000 0.286 52 G C 0.761 175.399 174.900 -0.438 0.000 1.269 52 G CA 0.629 45.500 45.100 -0.382 0.000 0.873 52 G HN 0.963 nan 8.290 nan 0.000 0.494 53 S N -0.877 114.714 115.700 -0.182 0.000 2.383 53 S HA -0.116 4.355 4.470 0.002 0.000 0.229 53 S C 2.331 176.849 174.600 -0.136 0.000 1.030 53 S CA 2.724 60.856 58.200 -0.114 0.000 1.002 53 S CB -0.650 62.552 63.200 0.003 0.000 0.829 53 S HN 1.226 nan 8.310 nan 0.000 0.467 54 F N 0.786 120.699 119.950 -0.062 0.000 2.333 54 F HA 0.403 4.931 4.527 0.002 0.000 0.300 54 F C 1.286 177.032 175.800 -0.090 0.000 1.083 54 F CA 0.475 58.427 58.000 -0.080 0.000 1.395 54 F CB -0.872 38.069 39.000 -0.098 0.000 1.056 54 F HN 0.435 nan 8.300 nan 0.000 0.529 55 G N 0.843 109.063 108.800 -0.965 0.000 2.217 55 G HA2 0.190 4.151 3.960 0.002 0.000 0.173 55 G HA3 0.190 4.151 3.960 0.002 0.000 0.173 55 G C -1.155 173.152 174.900 -0.988 0.000 1.324 55 G CA -0.504 44.207 45.100 -0.648 0.000 1.225 55 G HN 0.749 nan 8.290 nan 0.000 0.494 56 R N -1.443 118.813 120.500 -0.406 0.000 2.629 56 R HA 0.688 5.029 4.340 0.002 0.000 0.266 56 R C -1.696 174.644 176.300 0.066 0.000 1.051 56 R CA -0.967 55.009 56.100 -0.207 0.000 0.895 56 R CB 1.831 31.988 30.300 -0.238 0.000 1.246 56 R HN 0.809 nan 8.270 nan 0.000 0.459 57 V N 3.227 123.214 119.914 0.123 0.000 2.495 57 V HA 0.538 4.660 4.120 0.002 0.000 0.298 57 V C -0.069 176.023 176.094 -0.004 0.000 1.031 57 V CA -0.677 61.670 62.300 0.079 0.000 0.871 57 V CB 1.624 33.508 31.823 0.100 0.000 0.988 57 V HN 0.690 nan 8.190 nan 0.000 0.432 58 M N 4.605 124.196 119.600 -0.015 0.000 2.535 58 M HA 0.558 5.039 4.480 0.002 0.000 0.314 58 M C -1.067 175.187 176.300 -0.078 0.000 1.153 58 M CA -0.916 54.359 55.300 -0.042 0.000 0.924 58 M CB 2.383 34.977 32.600 -0.010 0.000 1.710 58 M HN 0.487 nan 8.290 nan 0.000 0.451 59 L N 3.786 124.927 121.223 -0.137 0.000 2.319 59 L HA 0.609 4.950 4.340 0.002 0.000 0.280 59 L C -0.729 176.106 176.870 -0.059 0.000 1.099 59 L CA -0.257 54.448 54.840 -0.226 0.000 0.828 59 L CB 0.874 42.715 42.059 -0.364 0.000 1.150 59 L HN 0.558 nan 8.230 nan 0.000 0.442 60 V N 2.242 122.170 119.914 0.022 0.000 3.001 60 V HA 0.683 4.804 4.120 0.002 0.000 0.314 60 V C -0.746 175.489 176.094 0.234 0.000 1.099 60 V CA -1.032 61.351 62.300 0.138 0.000 0.989 60 V CB 1.727 33.629 31.823 0.131 0.000 1.040 60 V HN 0.857 nan 8.190 nan 0.000 0.434 61 K N 1.197 121.715 120.400 0.198 0.000 2.345 61 K HA 0.453 4.774 4.320 0.002 0.000 0.255 61 K C -1.002 175.677 176.600 0.132 0.000 0.934 61 K CA -0.738 55.562 56.287 0.021 0.000 0.801 61 K CB 1.369 33.796 32.500 -0.122 0.000 1.137 61 K HN 1.067 nan 8.250 nan 0.000 0.424 62 H N 3.119 122.241 119.070 0.088 0.000 2.848 62 H HA 0.049 4.606 4.556 0.002 0.000 0.317 62 H C 0.472 175.703 175.328 -0.162 0.000 1.046 62 H CA 0.787 56.787 56.048 -0.080 0.000 1.470 62 H CB 0.959 30.750 29.762 0.048 0.000 1.483 62 H HN 0.570 nan 8.280 nan 0.000 0.548 63 K N 3.218 123.377 120.400 -0.402 0.000 2.442 63 K HA -0.103 4.218 4.320 0.002 0.000 0.198 63 K C 0.936 177.472 176.600 -0.106 0.000 1.042 63 K CA 1.259 57.408 56.287 -0.230 0.000 0.958 63 K CB 0.344 32.667 32.500 -0.296 0.000 0.766 63 K HN 0.735 nan 8.250 nan 0.000 0.474 64 E N -0.619 119.598 120.200 0.029 0.000 2.206 64 E HA -0.053 4.298 4.350 0.002 0.000 0.195 64 E C 1.834 178.493 176.600 0.099 0.000 0.935 64 E CA 1.242 57.697 56.400 0.092 0.000 0.875 64 E CB 0.409 30.184 29.700 0.126 0.000 0.841 64 E HN 0.291 nan 8.360 nan 0.000 0.477 65 T N -3.118 111.527 114.554 0.152 0.000 3.040 65 T HA 0.269 4.620 4.350 0.002 0.000 0.252 65 T C 1.701 176.422 174.700 0.036 0.000 1.064 65 T CA 0.564 62.686 62.100 0.037 0.000 1.110 65 T CB 0.701 69.541 68.868 -0.047 0.000 0.921 65 T HN 0.280 nan 8.240 nan 0.000 0.480 66 G N 1.665 110.495 108.800 0.051 0.000 2.176 66 G HA2 -0.234 3.727 3.960 0.002 0.000 0.253 66 G HA3 -0.234 3.727 3.960 0.002 0.000 0.253 66 G C -0.010 174.808 174.900 -0.137 0.000 0.979 66 G CA -0.106 44.972 45.100 -0.036 0.000 0.641 66 G HN 0.611 nan 8.290 nan 0.000 0.530 67 N N 0.977 119.653 118.700 -0.039 0.000 2.482 67 N HA 0.358 5.099 4.740 0.002 0.000 0.260 67 N C 0.098 175.421 175.510 -0.312 0.000 1.236 67 N CA 0.208 53.181 53.050 -0.128 0.000 0.938 67 N CB 0.248 38.699 38.487 -0.060 0.000 1.128 67 N HN 0.396 nan 8.380 nan 0.000 0.448 68 H N 0.909 119.819 119.070 -0.267 0.000 2.502 68 H HA 0.411 4.968 4.556 0.002 0.000 0.338 68 H C -0.594 174.378 175.328 -0.594 0.000 1.155 68 H CA 0.017 55.919 56.048 -0.243 0.000 1.237 68 H CB 1.003 30.684 29.762 -0.134 0.000 1.534 68 H HN 0.479 nan 8.280 nan 0.000 0.523 69 Y N -1.083 119.342 120.300 0.209 0.000 2.625 69 Y HA 0.459 5.010 4.550 0.002 0.000 0.338 69 Y C -0.435 175.496 175.900 0.053 0.000 1.123 69 Y CA -1.160 57.055 58.100 0.192 0.000 1.046 69 Y CB 1.513 40.109 38.460 0.226 0.000 1.299 69 Y HN 0.681 nan 8.280 nan 0.000 0.464 70 A N 2.375 125.367 122.820 0.288 0.000 2.258 70 A HA 0.663 4.984 4.320 0.002 0.000 0.316 70 A C -0.859 176.801 177.584 0.126 0.000 1.279 70 A CA -0.549 51.585 52.037 0.161 0.000 0.876 70 A CB 0.283 19.428 19.000 0.243 0.000 1.170 70 A HN 0.779 nan 8.150 nan 0.000 0.520 71 M N 3.664 123.292 119.600 0.047 0.000 2.129 71 M HA 0.350 4.831 4.480 0.002 0.000 0.348 71 M C -0.299 176.018 176.300 0.029 0.000 1.116 71 M CA -0.339 54.966 55.300 0.009 0.000 1.022 71 M CB 0.727 33.290 32.600 -0.062 0.000 1.599 71 M HN 0.652 nan 8.290 nan 0.000 0.449 72 K N 6.265 126.686 120.400 0.036 0.000 2.211 72 K HA 0.510 4.831 4.320 0.002 0.000 0.275 72 K C -1.520 175.045 176.600 -0.057 0.000 1.024 72 K CA -0.396 55.914 56.287 0.037 0.000 0.887 72 K CB 0.737 33.281 32.500 0.073 0.000 1.084 72 K HN 0.755 nan 8.250 nan 0.000 0.463 73 I N 6.214 126.720 120.570 -0.107 0.000 2.378 73 I HA 0.293 4.464 4.170 0.002 0.000 0.291 73 I C -0.623 175.310 176.117 -0.307 0.000 0.992 73 I CA -0.850 60.272 61.300 -0.297 0.000 1.154 73 I CB 1.337 39.192 38.000 -0.240 0.000 1.315 73 I HN 0.404 nan 8.210 nan 0.000 0.448 74 L N 5.242 126.202 121.223 -0.438 0.000 2.356 74 L HA 0.410 4.751 4.340 0.002 0.000 0.277 74 L C -0.318 176.288 176.870 -0.440 0.000 0.996 74 L CA -0.681 53.934 54.840 -0.376 0.000 0.822 74 L CB 1.909 43.748 42.059 -0.366 0.000 1.256 74 L HN 0.570 nan 8.230 nan 0.000 0.413 75 D N 3.499 123.709 120.400 -0.318 0.000 2.339 75 D HA 0.049 4.690 4.640 0.002 0.000 0.256 75 D C 0.801 176.941 176.300 -0.268 0.000 1.214 75 D CA -0.017 53.822 54.000 -0.268 0.000 0.877 75 D CB 1.303 41.996 40.800 -0.178 0.000 1.111 75 D HN 0.503 nan 8.370 nan 0.000 0.478 76 K N 2.601 122.809 120.400 -0.321 0.000 2.074 76 K HA -0.214 4.107 4.320 0.002 0.000 0.209 76 K C 1.905 178.500 176.600 -0.009 0.000 1.048 76 K CA 1.356 57.462 56.287 -0.302 0.000 0.926 76 K CB 0.128 32.474 32.500 -0.256 0.000 0.713 76 K HN 0.566 nan 8.250 nan 0.000 0.444 77 Q N 0.551 120.341 119.800 -0.016 0.000 2.167 77 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 77 Q C 1.860 177.869 176.000 0.015 0.000 0.970 77 Q CA 1.216 57.034 55.803 0.024 0.000 0.855 77 Q CB 0.048 28.787 28.738 0.002 0.000 0.911 77 Q HN 0.278 nan 8.270 nan 0.000 0.438 78 K N -0.057 120.328 120.400 -0.026 0.000 2.103 78 K HA -0.063 4.258 4.320 0.002 0.000 0.204 78 K C 2.075 178.680 176.600 0.008 0.000 1.052 78 K CA 0.980 57.252 56.287 -0.024 0.000 0.945 78 K CB 0.052 32.514 32.500 -0.064 0.000 0.722 78 K HN 0.006 nan 8.250 nan 0.000 0.443 79 V N 1.270 121.194 119.914 0.017 0.000 2.343 79 V HA -0.227 3.894 4.120 0.002 0.000 0.247 79 V C 2.280 178.459 176.094 0.142 0.000 1.051 79 V CA 1.482 63.835 62.300 0.088 0.000 1.036 79 V CB -0.347 31.546 31.823 0.117 0.000 0.654 79 V HN 0.069 nan 8.190 nan 0.000 0.451 80 V N -0.057 119.955 119.914 0.163 0.000 2.270 80 V HA -0.302 3.819 4.120 0.002 0.000 0.245 80 V C 2.399 178.523 176.094 0.049 0.000 1.043 80 V CA 2.422 64.780 62.300 0.097 0.000 1.014 80 V CB -0.723 31.149 31.823 0.082 0.000 0.645 80 V HN 0.540 nan 8.190 nan 0.000 0.447 81 K N 0.131 120.556 120.400 0.042 0.000 2.089 81 K HA -0.186 4.135 4.320 0.002 0.000 0.210 81 K C 1.785 178.403 176.600 0.030 0.000 1.048 81 K CA 1.804 58.107 56.287 0.027 0.000 0.926 81 K CB -0.278 32.232 32.500 0.018 0.000 0.714 81 K HN 0.441 nan 8.250 nan 0.000 0.448 82 L N 0.672 121.919 121.223 0.040 0.000 2.599 82 L HA 0.085 4.426 4.340 0.002 0.000 0.230 82 L C -0.026 176.878 176.870 0.058 0.000 1.141 82 L CA 0.161 55.032 54.840 0.052 0.000 0.877 82 L CB -0.305 41.789 42.059 0.059 0.000 1.009 82 L HN 0.203 nan 8.230 nan 0.000 0.447 83 K N 1.131 121.555 120.400 0.040 0.000 3.257 83 K HA -0.229 4.092 4.320 0.002 0.000 0.270 83 K C 0.221 176.814 176.600 -0.012 0.000 0.984 83 K CA 0.429 56.722 56.287 0.011 0.000 0.739 83 K CB -1.354 31.149 32.500 0.005 0.000 1.351 83 K HN 0.520 nan 8.250 nan 0.000 0.463 84 Q N -0.315 119.506 119.800 0.036 0.000 2.135 84 Q HA 0.230 4.571 4.340 0.002 0.000 0.231 84 Q C 1.352 177.410 176.000 0.095 0.000 0.817 84 Q CA -0.269 55.562 55.803 0.047 0.000 1.073 84 Q CB 0.392 29.226 28.738 0.161 0.000 1.176 84 Q HN 0.426 nan 8.270 nan 0.000 0.478 85 I N 0.576 121.183 120.570 0.061 0.000 2.127 85 I HA -0.287 3.884 4.170 0.002 0.000 0.241 85 I C 2.278 178.456 176.117 0.102 0.000 1.075 85 I CA 1.149 62.505 61.300 0.092 0.000 1.334 85 I CB -0.051 37.863 38.000 -0.143 0.000 1.040 85 I HN 0.260 nan 8.210 nan 0.000 0.405 86 E N 0.550 120.752 120.200 0.004 0.000 2.058 86 E HA -0.240 4.111 4.350 0.002 0.000 0.194 86 E C 2.110 178.831 176.600 0.201 0.000 0.997 86 E CA 1.693 58.130 56.400 0.063 0.000 0.801 86 E CB -0.471 29.230 29.700 0.002 0.000 0.746 86 E HN 0.647 nan 8.360 nan 0.000 0.450 87 H N -0.707 118.470 119.070 0.179 0.000 2.353 87 H HA -0.058 4.499 4.556 0.002 0.000 0.300 87 H C 2.166 177.608 175.328 0.190 0.000 1.090 87 H CA 1.432 57.595 56.048 0.192 0.000 1.327 87 H CB 0.116 29.989 29.762 0.184 0.000 1.383 87 H HN 0.092 nan 8.280 nan 0.000 0.508 88 T N 1.028 115.772 114.554 0.317 0.000 2.737 88 T HA -0.102 4.249 4.350 0.002 0.000 0.265 88 T C 2.166 177.062 174.700 0.328 0.000 1.038 88 T CA 0.887 63.157 62.100 0.283 0.000 1.144 88 T CB -0.206 68.816 68.868 0.256 0.000 0.866 88 T HN 0.202 nan 8.240 nan 0.000 0.434 89 L N 1.185 122.606 121.223 0.331 0.000 2.083 89 L HA -0.084 4.257 4.340 0.002 0.000 0.209 89 L C 2.673 179.662 176.870 0.198 0.000 1.083 89 L CA 1.127 56.139 54.840 0.287 0.000 0.752 89 L CB -0.634 41.559 42.059 0.224 0.000 0.899 89 L HN 0.366 nan 8.230 nan 0.000 0.433 90 N N 0.219 119.065 118.700 0.244 0.000 2.188 90 N HA -0.247 4.494 4.740 0.002 0.000 0.184 90 N C 1.879 177.555 175.510 0.278 0.000 1.018 90 N CA 1.241 54.458 53.050 0.278 0.000 0.858 90 N CB 0.185 38.879 38.487 0.346 0.000 0.989 90 N HN 0.421 nan 8.380 nan 0.000 0.426 91 E N 1.271 121.635 120.200 0.273 0.000 2.077 91 E HA -0.214 4.137 4.350 0.002 0.000 0.193 91 E C 2.065 178.784 176.600 0.199 0.000 0.989 91 E CA 0.997 57.567 56.400 0.284 0.000 0.800 91 E CB -0.029 29.838 29.700 0.278 0.000 0.746 91 E HN 0.201 nan 8.360 nan 0.000 0.452 92 K N 0.752 121.239 120.400 0.145 0.000 2.002 92 K HA -0.227 4.094 4.320 0.002 0.000 0.209 92 K C 2.439 178.999 176.600 -0.068 0.000 1.048 92 K CA 1.505 57.803 56.287 0.019 0.000 0.930 92 K CB -0.181 32.257 32.500 -0.103 0.000 0.714 92 K HN 0.013 nan 8.250 nan 0.000 0.438 93 R N 0.625 121.053 120.500 -0.121 0.000 2.083 93 R HA -0.119 4.222 4.340 0.002 0.000 0.237 93 R C 2.385 178.574 176.300 -0.184 0.000 1.137 93 R CA 1.875 57.755 56.100 -0.367 0.000 0.951 93 R CB -0.276 29.632 30.300 -0.654 0.000 0.851 93 R HN 0.263 nan 8.270 nan 0.000 0.434 94 I N 0.516 121.201 120.570 0.191 0.000 2.179 94 I HA -0.317 3.854 4.170 0.002 0.000 0.242 94 I C 2.313 178.531 176.117 0.167 0.000 1.088 94 I CA 1.172 62.743 61.300 0.453 0.000 1.357 94 I CB -0.306 37.938 38.000 0.406 0.000 1.051 94 I HN 0.254 nan 8.210 nan 0.000 0.409 95 L N 0.600 121.828 121.223 0.008 0.000 2.013 95 L HA -0.286 4.055 4.340 0.002 0.000 0.212 95 L C 2.698 179.560 176.870 -0.013 0.000 1.073 95 L CA 1.950 56.742 54.840 -0.079 0.000 0.753 95 L CB -0.539 41.514 42.059 -0.010 0.000 0.890 95 L HN 0.441 nan 8.230 nan 0.000 0.432 96 Q N -0.873 118.917 119.800 -0.015 0.000 2.435 96 Q HA -0.008 4.333 4.340 0.002 0.000 0.207 96 Q C 1.666 177.680 176.000 0.023 0.000 0.956 96 Q CA 1.238 57.028 55.803 -0.023 0.000 0.917 96 Q CB -0.227 28.461 28.738 -0.084 0.000 0.997 96 Q HN 0.347 nan 8.270 nan 0.000 0.497 97 A N 0.694 123.574 122.820 0.100 0.000 2.095 97 A HA 0.331 4.652 4.320 0.002 0.000 0.212 97 A C 0.892 178.715 177.584 0.398 0.000 1.162 97 A CA 0.354 52.510 52.037 0.197 0.000 0.753 97 A CB 0.019 19.166 19.000 0.245 0.000 0.840 97 A HN 0.326 nan 8.150 nan 0.000 0.468 98 V N -1.474 118.653 119.914 0.355 0.000 2.837 98 V HA 0.551 4.672 4.120 0.002 0.000 0.310 98 V C -0.401 175.837 176.094 0.240 0.000 1.059 98 V CA -0.937 61.592 62.300 0.383 0.000 1.004 98 V CB 1.518 33.519 31.823 0.297 0.000 1.045 98 V HN 0.398 nan 8.190 nan 0.000 0.465 99 N N 1.383 120.230 118.700 0.246 0.000 2.599 99 N HA 0.435 5.176 4.740 0.002 0.000 0.283 99 N C -2.376 173.116 175.510 -0.030 0.000 1.160 99 N CA -0.295 52.815 53.050 0.101 0.000 0.869 99 N CB 1.795 40.355 38.487 0.121 0.000 1.448 99 N HN 0.734 nan 8.380 nan 0.000 0.535 100 F N 4.574 124.345 119.950 -0.297 0.000 2.641 100 F HA 0.518 5.046 4.527 0.001 0.000 0.308 100 F C -1.889 173.710 175.800 -0.334 0.000 1.105 100 F CA -1.665 56.084 58.000 -0.418 0.000 0.964 100 F CB 1.839 40.429 39.000 -0.683 0.000 1.294 100 F HN 0.239 nan 8.300 nan 0.000 0.442 101 P HA -0.135 nan 4.420 nan 0.000 0.221 101 P C 0.651 177.599 177.300 -0.586 0.000 1.145 101 P CA 1.574 64.112 63.100 -0.937 0.000 0.795 101 P CB 0.031 30.874 31.700 -1.428 0.000 0.775 102 F N -0.860 119.031 119.950 -0.098 0.000 2.647 102 F HA 0.327 4.855 4.527 0.002 0.000 0.300 102 F C 1.009 176.912 175.800 0.171 0.000 1.106 102 F CA -0.786 57.261 58.000 0.079 0.000 1.313 102 F CB -0.530 38.546 39.000 0.126 0.000 1.007 102 F HN -0.231 nan 8.300 nan 0.000 0.536 103 L N 0.565 121.953 121.223 0.275 0.000 2.313 103 L HA 0.436 4.777 4.340 0.002 0.000 0.283 103 L C 0.126 177.125 176.870 0.216 0.000 1.013 103 L CA -0.918 54.100 54.840 0.297 0.000 0.816 103 L CB 2.063 44.269 42.059 0.245 0.000 1.236 103 L HN -0.225 nan 8.230 nan 0.000 0.419 104 V N 4.515 124.594 119.914 0.275 0.000 2.999 104 V HA 0.058 4.179 4.120 0.002 0.000 0.307 104 V C 0.210 176.399 176.094 0.159 0.000 1.084 104 V CA 0.134 62.566 62.300 0.219 0.000 1.155 104 V CB 1.017 32.996 31.823 0.261 0.000 0.975 104 V HN 0.711 nan 8.190 nan 0.000 0.490 105 K N 4.598 125.073 120.400 0.126 0.000 2.156 105 K HA 0.525 4.846 4.320 0.002 0.000 0.254 105 K C -1.061 175.590 176.600 0.085 0.000 0.950 105 K CA -0.811 55.525 56.287 0.081 0.000 0.849 105 K CB 1.858 34.391 32.500 0.055 0.000 1.100 105 K HN 0.525 nan 8.250 nan 0.000 0.434 106 L N 2.310 123.559 121.223 0.043 0.000 2.265 106 L HA 0.160 4.501 4.340 0.002 0.000 0.288 106 L C 0.410 177.252 176.870 -0.046 0.000 1.058 106 L CA 0.700 55.557 54.840 0.030 0.000 0.809 106 L CB 0.767 42.834 42.059 0.013 0.000 1.179 106 L HN 0.715 nan 8.230 nan 0.000 0.429 107 E N 3.925 124.067 120.200 -0.096 0.000 2.290 107 E HA 0.207 4.558 4.350 0.002 0.000 0.197 107 E C -0.802 175.387 176.600 -0.685 0.000 0.948 107 E CA 0.436 56.594 56.400 -0.403 0.000 0.895 107 E CB 0.465 29.900 29.700 -0.441 0.000 0.865 107 E HN 0.499 nan 8.360 nan 0.000 0.486 108 F N -0.195 119.780 119.950 0.042 0.000 2.645 108 F HA 0.374 4.902 4.527 0.002 0.000 0.310 108 F C -0.515 175.360 175.800 0.125 0.000 1.102 108 F CA -1.111 56.958 58.000 0.114 0.000 0.952 108 F CB 2.190 41.315 39.000 0.208 0.000 1.326 108 F HN -0.263 nan 8.300 nan 0.000 0.456 109 S N 1.294 117.234 115.700 0.401 0.000 2.537 109 S HA 0.915 5.386 4.470 0.002 0.000 0.270 109 S C -1.382 173.488 174.600 0.449 0.000 1.142 109 S CA -0.774 57.577 58.200 0.251 0.000 0.870 109 S CB 2.208 65.398 63.200 -0.017 0.000 1.112 109 S HN 1.010 nan 8.310 nan 0.000 0.466 110 F N -1.153 119.038 119.950 0.402 0.000 2.858 110 F HA 0.848 5.376 4.527 0.002 0.000 0.319 110 F C -1.630 174.470 175.800 0.500 0.000 1.166 110 F CA -1.097 57.121 58.000 0.364 0.000 0.899 110 F CB 0.941 40.065 39.000 0.207 0.000 1.332 110 F HN 0.914 nan 8.300 nan 0.000 0.461 111 K N -0.195 120.546 120.400 0.569 0.000 2.556 111 K HA 0.748 5.069 4.320 0.002 0.000 0.274 111 K C -2.287 174.540 176.600 0.378 0.000 0.966 111 K CA -0.772 55.745 56.287 0.384 0.000 0.865 111 K CB 3.006 35.607 32.500 0.169 0.000 1.444 111 K HN 0.788 nan 8.250 nan 0.000 0.433 112 D N -0.572 120.015 120.400 0.311 0.000 2.837 112 D HA 0.183 4.824 4.640 0.002 0.000 0.294 112 D C 0.297 176.674 176.300 0.128 0.000 1.158 112 D CA -0.742 53.395 54.000 0.228 0.000 1.073 112 D CB 0.160 41.118 40.800 0.263 0.000 1.419 112 D HN 0.646 nan 8.370 nan 0.000 0.584 113 N N -0.855 117.904 118.700 0.100 0.000 2.060 113 N HA -0.172 4.569 4.740 0.002 0.000 0.195 113 N C 1.090 176.619 175.510 0.032 0.000 1.028 113 N CA 1.810 54.897 53.050 0.062 0.000 0.861 113 N CB -0.073 38.446 38.487 0.053 0.000 1.029 113 N HN 0.267 nan 8.380 nan 0.000 0.428 114 S N -0.670 115.042 115.700 0.020 0.000 2.514 114 S HA 0.172 4.643 4.470 0.002 0.000 0.223 114 S C 0.236 174.753 174.600 -0.138 0.000 1.046 114 S CA -0.172 58.006 58.200 -0.037 0.000 0.914 114 S CB 0.377 63.564 63.200 -0.022 0.000 0.807 114 S HN 0.262 nan 8.310 nan 0.000 0.497 115 N N 0.661 119.258 118.700 -0.171 0.000 2.577 115 N HA 0.588 5.329 4.740 0.002 0.000 0.285 115 N C -1.352 173.799 175.510 -0.599 0.000 1.309 115 N CA -0.506 52.270 53.050 -0.457 0.000 0.798 115 N CB 1.293 39.380 38.487 -0.668 0.000 1.463 115 N HN 0.049 nan 8.380 nan 0.000 0.518 116 L N 0.868 121.549 121.223 -0.903 0.000 2.362 116 L HA 0.529 4.870 4.340 0.002 0.000 0.271 116 L C -1.365 174.929 176.870 -0.960 0.000 1.002 116 L CA -0.789 53.476 54.840 -0.958 0.000 0.818 116 L CB 1.135 42.406 42.059 -1.312 0.000 1.298 116 L HN 0.436 nan 8.230 nan 0.000 0.420 117 Y N 2.199 122.212 120.300 -0.479 0.000 2.406 117 Y HA 0.578 5.129 4.550 0.002 0.000 0.340 117 Y C -0.288 175.468 175.900 -0.239 0.000 0.975 117 Y CA -0.745 57.053 58.100 -0.504 0.000 1.056 117 Y CB 2.085 39.853 38.460 -1.153 0.000 1.210 117 Y HN 0.395 nan 8.280 nan 0.000 0.448 118 M N 4.160 123.775 119.600 0.024 0.000 2.046 118 M HA 0.438 4.919 4.480 0.002 0.000 0.309 118 M C -1.330 175.006 176.300 0.059 0.000 0.935 118 M CA -0.727 54.633 55.300 0.100 0.000 0.915 118 M CB 1.394 34.084 32.600 0.151 0.000 1.474 118 M HN 0.332 nan 8.290 nan 0.000 0.415 119 V N 5.297 125.255 119.914 0.074 0.000 2.368 119 V HA 0.446 4.567 4.120 0.002 0.000 0.266 119 V C 0.093 176.277 176.094 0.150 0.000 1.045 119 V CA -0.038 62.311 62.300 0.082 0.000 0.899 119 V CB 0.729 32.592 31.823 0.067 0.000 1.006 119 V HN 0.888 nan 8.190 nan 0.000 0.470 120 M N 2.471 122.188 119.600 0.195 0.000 2.796 120 M HA 0.527 5.008 4.480 0.002 0.000 0.303 120 M C -0.010 176.492 176.300 0.336 0.000 1.240 120 M CA -0.808 54.627 55.300 0.226 0.000 0.831 120 M CB 1.746 34.463 32.600 0.196 0.000 1.750 120 M HN 0.454 nan 8.290 nan 0.000 0.484 121 E N 0.801 121.175 120.200 0.291 0.000 2.442 121 E HA -0.055 4.296 4.350 0.002 0.000 0.262 121 E C -1.480 175.314 176.600 0.324 0.000 1.004 121 E CA 0.348 56.925 56.400 0.295 0.000 0.928 121 E CB 0.416 30.236 29.700 0.200 0.000 0.937 121 E HN 0.342 nan 8.360 nan 0.000 0.446 122 Y N 1.467 121.860 120.300 0.155 0.000 2.308 122 Y HA 0.398 4.949 4.550 0.002 0.000 0.329 122 Y C -0.611 175.389 175.900 0.167 0.000 1.111 122 Y CA -1.407 56.781 58.100 0.147 0.000 1.179 122 Y CB 1.051 39.575 38.460 0.107 0.000 1.201 122 Y HN 0.445 nan 8.280 nan 0.000 0.483 123 A N 8.839 131.568 122.820 -0.151 0.000 2.540 123 A HA 0.449 4.770 4.320 0.002 0.000 0.340 123 A C -2.148 175.176 177.584 -0.433 0.000 1.424 123 A CA -1.670 50.263 52.037 -0.172 0.000 0.940 123 A CB 0.185 19.223 19.000 0.064 0.000 1.149 123 A HN 0.716 nan 8.150 nan 0.000 0.505 124 P HA -0.188 nan 4.420 nan 0.000 0.217 124 P C 1.708 178.944 177.300 -0.107 0.000 1.148 124 P CA 1.994 64.852 63.100 -0.403 0.000 0.834 124 P CB 0.295 31.885 31.700 -0.183 0.000 0.783 125 G N -1.640 107.108 108.800 -0.086 0.000 2.509 125 G HA2 0.218 4.180 3.960 0.002 0.000 0.218 125 G HA3 0.218 4.180 3.960 0.002 0.000 0.218 125 G C 0.823 175.703 174.900 -0.033 0.000 1.124 125 G CA 0.600 45.687 45.100 -0.022 0.000 0.776 125 G HN 0.635 nan 8.290 nan 0.000 0.547 126 G N -0.518 108.085 108.800 -0.329 0.000 2.627 126 G HA2 -0.139 3.822 3.960 0.002 0.000 0.214 126 G HA3 -0.139 3.822 3.960 0.002 0.000 0.214 126 G C -0.590 174.180 174.900 -0.217 0.000 1.331 126 G CA -0.388 44.243 45.100 -0.782 0.000 0.891 126 G HN 0.442 nan 8.290 nan 0.000 0.539 127 E N -0.030 120.078 120.200 -0.152 0.000 2.289 127 E HA 0.388 4.740 4.350 0.002 0.000 0.278 127 E C 1.594 178.302 176.600 0.181 0.000 1.032 127 E CA -0.199 56.250 56.400 0.083 0.000 0.854 127 E CB 1.286 31.080 29.700 0.156 0.000 1.046 127 E HN 0.548 nan 8.360 nan 0.000 0.409 128 M N 4.043 123.737 119.600 0.157 0.000 2.267 128 M HA -0.167 4.314 4.480 0.002 0.000 0.263 128 M C 1.457 177.891 176.300 0.223 0.000 1.063 128 M CA 1.464 56.866 55.300 0.170 0.000 1.090 128 M CB -0.028 32.574 32.600 0.003 0.000 1.392 128 M HN 0.696 nan 8.290 nan 0.000 0.422 129 F N 1.124 121.115 119.950 0.069 0.000 2.069 129 F HA -0.297 4.231 4.527 0.002 0.000 0.298 129 F C 2.655 178.476 175.800 0.035 0.000 1.113 129 F CA 2.428 60.456 58.000 0.047 0.000 1.214 129 F CB -0.699 38.325 39.000 0.041 0.000 0.978 129 F HN 0.379 nan 8.300 nan 0.000 0.474 130 S N -1.095 114.661 115.700 0.093 0.000 2.368 130 S HA -0.273 4.198 4.470 0.002 0.000 0.225 130 S C 1.798 176.302 174.600 -0.161 0.000 1.030 130 S CA 1.648 59.804 58.200 -0.074 0.000 0.999 130 S CB -1.273 61.895 63.200 -0.054 0.000 0.844 130 S HN 0.637 nan 8.310 nan 0.000 0.459 131 H N 0.779 119.859 119.070 0.017 0.000 2.387 131 H HA 0.105 4.662 4.556 0.002 0.000 0.299 131 H C 2.088 177.439 175.328 0.038 0.000 1.090 131 H CA 1.389 57.467 56.048 0.050 0.000 1.332 131 H CB -0.259 29.554 29.762 0.084 0.000 1.386 131 H HN 0.273 nan 8.280 nan 0.000 0.516 132 L N 0.636 121.892 121.223 0.055 0.000 2.056 132 L HA -0.124 4.217 4.340 0.002 0.000 0.207 132 L C 2.047 178.714 176.870 -0.338 0.000 1.078 132 L CA 1.582 56.206 54.840 -0.361 0.000 0.749 132 L CB -0.253 41.481 42.059 -0.542 0.000 0.901 132 L HN 0.082 nan 8.230 nan 0.000 0.433 133 R N -0.466 119.810 120.500 -0.375 0.000 2.075 133 R HA -0.117 4.224 4.340 0.002 0.000 0.232 133 R C 2.385 178.585 176.300 -0.167 0.000 1.126 133 R CA 1.425 57.333 56.100 -0.320 0.000 0.963 133 R CB -0.695 29.345 30.300 -0.433 0.000 0.858 133 R HN 0.431 nan 8.270 nan 0.000 0.435 134 R N 0.673 121.102 120.500 -0.119 0.000 2.066 134 R HA -0.004 4.337 4.340 0.002 0.000 0.232 134 R C 2.269 178.559 176.300 -0.015 0.000 1.131 134 R CA 1.304 57.375 56.100 -0.048 0.000 0.955 134 R CB -0.174 30.112 30.300 -0.024 0.000 0.851 134 R HN 0.130 nan 8.270 nan 0.000 0.432 135 I N -0.720 119.853 120.570 0.006 0.000 2.617 135 I HA -0.025 4.146 4.170 0.002 0.000 0.256 135 I C 1.712 177.818 176.117 -0.018 0.000 1.167 135 I CA 1.098 62.416 61.300 0.030 0.000 1.469 135 I CB 0.046 38.106 38.000 0.100 0.000 1.098 135 I HN 0.684 nan 8.210 nan 0.000 0.436 136 G N 1.682 110.432 108.800 -0.083 0.000 3.211 136 G HA2 -0.228 3.733 3.960 0.002 0.000 0.206 136 G HA3 -0.228 3.733 3.960 0.002 0.000 0.206 136 G C 0.436 175.240 174.900 -0.161 0.000 1.418 136 G CA 0.044 45.088 45.100 -0.093 0.000 0.958 136 G HN 0.473 nan 8.290 nan 0.000 0.567 137 R N -0.898 119.503 120.500 -0.166 0.000 2.690 137 R HA 0.681 5.022 4.340 0.002 0.000 0.269 137 R C -1.510 174.727 176.300 -0.105 0.000 1.037 137 R CA -1.000 54.951 56.100 -0.249 0.000 0.877 137 R CB 0.525 30.747 30.300 -0.130 0.000 1.255 137 R HN 0.281 nan 8.270 nan 0.000 0.467 138 F N 1.108 120.988 119.950 -0.117 0.000 2.397 138 F HA 0.424 4.952 4.527 0.002 0.000 0.331 138 F C 1.027 176.780 175.800 -0.079 0.000 1.090 138 F CA -1.107 56.805 58.000 -0.147 0.000 1.065 138 F CB 1.791 40.546 39.000 -0.409 0.000 1.184 138 F HN 0.728 nan 8.300 nan 0.000 0.499 139 S N 0.965 116.772 115.700 0.179 0.000 2.576 139 S HA 0.067 4.538 4.470 0.002 0.000 0.272 139 S C 0.982 175.631 174.600 0.081 0.000 1.352 139 S CA -0.470 57.775 58.200 0.075 0.000 1.021 139 S CB 0.593 63.816 63.200 0.039 0.000 0.887 139 S HN 0.703 nan 8.310 nan 0.000 0.542 140 E N 1.506 121.739 120.200 0.056 0.000 2.058 140 E HA -0.123 4.228 4.350 0.002 0.000 0.194 140 E C -0.755 175.842 176.600 -0.005 0.000 0.997 140 E CA 1.546 58.017 56.400 0.118 0.000 0.801 140 E CB -1.381 28.419 29.700 0.166 0.000 0.746 140 E HN 0.603 nan 8.360 nan 0.000 0.450 141 P HA -0.172 nan 4.420 nan 0.000 0.217 141 P C 1.121 178.344 177.300 -0.128 0.000 1.150 141 P CA 1.259 64.248 63.100 -0.185 0.000 0.832 141 P CB -0.073 31.524 31.700 -0.171 0.000 0.787 142 H N -0.620 118.321 119.070 -0.215 0.000 2.326 142 H HA -0.058 4.499 4.556 0.002 0.000 0.301 142 H C 1.844 176.988 175.328 -0.307 0.000 1.081 142 H CA 1.089 56.926 56.048 -0.351 0.000 1.334 142 H CB -0.095 29.453 29.762 -0.356 0.000 1.385 142 H HN -0.019 nan 8.280 nan 0.000 0.504 143 A N 1.279 124.111 122.820 0.020 0.000 1.902 143 A HA -0.193 4.128 4.320 0.002 0.000 0.217 143 A C 2.404 180.109 177.584 0.203 0.000 1.181 143 A CA 1.517 53.657 52.037 0.170 0.000 0.623 143 A CB -0.656 18.504 19.000 0.267 0.000 0.818 143 A HN 0.482 nan 8.150 nan 0.000 0.443 144 R N -1.659 118.849 120.500 0.013 0.000 2.096 144 R HA -0.157 4.184 4.340 0.002 0.000 0.235 144 R C 1.956 178.238 176.300 -0.030 0.000 1.127 144 R CA 1.782 57.738 56.100 -0.239 0.000 0.968 144 R CB -0.452 29.346 30.300 -0.836 0.000 0.861 144 R HN 0.502 nan 8.270 nan 0.000 0.440 145 F N 0.500 120.299 119.950 -0.251 0.000 2.126 145 F HA -0.242 4.286 4.527 0.002 0.000 0.299 145 F C 1.418 177.110 175.800 -0.180 0.000 1.096 145 F CA 1.445 59.265 58.000 -0.301 0.000 1.255 145 F CB -0.402 38.327 39.000 -0.452 0.000 0.997 145 F HN 0.006 nan 8.300 nan 0.000 0.479 146 Y N 0.454 120.657 120.300 -0.162 0.000 2.184 146 Y HA 0.015 4.566 4.550 0.002 0.000 0.290 146 Y C 2.704 178.514 175.900 -0.148 0.000 1.129 146 Y CA 0.596 58.535 58.100 -0.267 0.000 1.144 146 Y CB -1.683 36.736 38.460 -0.067 0.000 0.995 146 Y HN 0.151 nan 8.280 nan 0.000 0.513 147 A N 0.421 123.386 122.820 0.243 0.000 1.892 147 A HA -0.221 4.100 4.320 0.002 0.000 0.218 147 A C 2.546 180.304 177.584 0.289 0.000 1.188 147 A CA 2.437 54.684 52.037 0.350 0.000 0.631 147 A CB -1.330 18.056 19.000 0.643 0.000 0.822 147 A HN 0.406 nan 8.150 nan 0.000 0.447 148 A N -0.800 122.141 122.820 0.203 0.000 1.917 148 A HA -0.275 4.046 4.320 0.002 0.000 0.219 148 A C 2.122 179.783 177.584 0.129 0.000 1.182 148 A CA 1.879 53.959 52.037 0.071 0.000 0.633 148 A CB -0.649 18.163 19.000 -0.313 0.000 0.819 148 A HN 0.703 nan 8.150 nan 0.000 0.448 149 Q N -0.763 118.942 119.800 -0.157 0.000 2.084 149 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 149 Q C 2.000 178.007 176.000 0.012 0.000 0.978 149 Q CA 1.294 56.923 55.803 -0.289 0.000 0.844 149 Q CB -0.279 27.918 28.738 -0.902 0.000 0.898 149 Q HN 0.626 nan 8.270 nan 0.000 0.426 150 I N 0.164 120.693 120.570 -0.070 0.000 2.252 150 I HA -0.193 3.978 4.170 0.002 0.000 0.245 150 I C 2.324 178.321 176.117 -0.201 0.000 1.102 150 I CA 0.984 62.134 61.300 -0.250 0.000 1.385 150 I CB -1.131 36.676 38.000 -0.321 0.000 1.064 150 I HN 0.056 nan 8.210 nan 0.000 0.414 151 V N 1.263 121.245 119.914 0.114 0.000 2.287 151 V HA -0.270 3.851 4.120 0.002 0.000 0.248 151 V C 2.652 178.916 176.094 0.283 0.000 1.053 151 V CA 1.644 64.118 62.300 0.289 0.000 1.027 151 V CB -0.553 31.401 31.823 0.219 0.000 0.646 151 V HN 0.321 nan 8.190 nan 0.000 0.447 152 L N -0.473 120.967 121.223 0.362 0.000 2.046 152 L HA -0.171 4.170 4.340 0.002 0.000 0.208 152 L C 2.618 179.705 176.870 0.361 0.000 1.077 152 L CA 1.967 57.089 54.840 0.470 0.000 0.747 152 L CB -1.048 41.482 42.059 0.786 0.000 0.896 152 L HN 0.364 nan 8.230 nan 0.000 0.432 153 T N -0.310 114.483 114.554 0.398 0.000 2.746 153 T HA -0.138 4.213 4.350 0.002 0.000 0.267 153 T C 1.685 176.446 174.700 0.102 0.000 1.039 153 T CA 1.213 63.413 62.100 0.167 0.000 1.142 153 T CB -0.232 68.796 68.868 0.267 0.000 0.866 153 T HN 0.065 nan 8.240 nan 0.000 0.444 154 F N 1.517 121.385 119.950 -0.136 0.000 2.186 154 F HA 0.088 4.616 4.527 0.002 0.000 0.299 154 F C 2.458 177.999 175.800 -0.432 0.000 1.090 154 F CA 0.198 57.894 58.000 -0.508 0.000 1.307 154 F CB -1.014 37.450 39.000 -0.892 0.000 1.019 154 F HN 0.301 nan 8.300 nan 0.000 0.489 155 E N -0.446 119.837 120.200 0.138 0.000 2.058 155 E HA -0.313 4.038 4.350 0.002 0.000 0.194 155 E C 2.314 178.931 176.600 0.029 0.000 0.997 155 E CA 1.588 58.081 56.400 0.154 0.000 0.801 155 E CB -0.563 29.232 29.700 0.159 0.000 0.746 155 E HN 0.409 nan 8.360 nan 0.000 0.450 156 Y N 1.176 121.348 120.300 -0.214 0.000 2.089 156 Y HA -0.224 4.327 4.550 0.002 0.000 0.282 156 Y C 2.056 177.805 175.900 -0.253 0.000 1.139 156 Y CA 1.960 59.851 58.100 -0.348 0.000 1.123 156 Y CB -0.481 37.403 38.460 -0.959 0.000 0.980 156 Y HN 0.034 nan 8.280 nan 0.000 0.493 157 L N -0.605 120.464 121.223 -0.256 0.000 1.990 157 L HA -0.320 4.021 4.340 0.002 0.000 0.213 157 L C 2.557 179.317 176.870 -0.183 0.000 1.072 157 L CA 1.740 56.426 54.840 -0.256 0.000 0.755 157 L CB -0.889 41.176 42.059 0.010 0.000 0.889 157 L HN 0.339 nan 8.230 nan 0.000 0.432 158 H N -0.516 118.434 119.070 -0.200 0.000 2.422 158 H HA -0.125 4.432 4.556 0.002 0.000 0.298 158 H C 2.587 177.804 175.328 -0.184 0.000 1.098 158 H CA 1.382 57.331 56.048 -0.165 0.000 1.315 158 H CB -0.558 29.177 29.762 -0.045 0.000 1.382 158 H HN 0.419 nan 8.280 nan 0.000 0.523 159 S N -0.015 115.627 115.700 -0.096 0.000 2.447 159 S HA -0.074 4.397 4.470 0.002 0.000 0.233 159 S C 1.628 176.071 174.600 -0.261 0.000 1.006 159 S CA 0.733 58.840 58.200 -0.155 0.000 0.957 159 S CB -0.235 62.864 63.200 -0.168 0.000 0.773 159 S HN 0.119 nan 8.310 nan 0.000 0.507 160 L N 1.576 122.554 121.223 -0.409 0.000 2.607 160 L HA 0.336 4.677 4.340 0.002 0.000 0.228 160 L C 0.128 176.764 176.870 -0.390 0.000 1.123 160 L CA 0.364 54.888 54.840 -0.526 0.000 0.890 160 L CB -0.782 40.687 42.059 -0.984 0.000 1.103 160 L HN 0.155 nan 8.230 nan 0.000 0.468 161 D N -0.382 119.863 120.400 -0.258 0.000 2.981 161 D HA -0.204 4.437 4.640 0.002 0.000 0.223 161 D C 0.044 176.224 176.300 -0.200 0.000 1.151 161 D CA 0.637 54.516 54.000 -0.201 0.000 0.827 161 D CB -1.194 39.503 40.800 -0.171 0.000 1.101 161 D HN 0.222 nan 8.370 nan 0.000 0.426 162 L N 1.007 122.112 121.223 -0.197 0.000 2.272 162 L HA 0.456 4.797 4.340 0.002 0.000 0.289 162 L C 0.767 177.627 176.870 -0.017 0.000 1.032 162 L CA -0.554 54.217 54.840 -0.116 0.000 0.810 162 L CB 1.292 43.265 42.059 -0.144 0.000 1.205 162 L HN -0.094 nan 8.230 nan 0.000 0.422 163 I N 3.079 123.632 120.570 -0.028 0.000 2.321 163 I HA 0.056 4.227 4.170 0.002 0.000 0.291 163 I C 0.372 176.534 176.117 0.075 0.000 0.998 163 I CA -0.494 60.784 61.300 -0.036 0.000 1.227 163 I CB 1.412 39.356 38.000 -0.093 0.000 1.368 163 I HN 0.615 nan 8.210 nan 0.000 0.466 164 Y N 7.081 127.333 120.300 -0.081 0.000 2.133 164 Y HA -0.134 4.417 4.550 0.002 0.000 0.287 164 Y C 1.535 177.463 175.900 0.047 0.000 1.134 164 Y CA 1.361 59.474 58.100 0.021 0.000 1.133 164 Y CB 0.099 38.572 38.460 0.022 0.000 0.987 164 Y HN 0.550 nan 8.280 nan 0.000 0.502 165 R N -0.071 120.367 120.500 -0.103 0.000 3.951 165 R HA -0.240 4.101 4.340 0.002 0.000 0.352 165 R C -0.551 175.647 176.300 -0.171 0.000 1.178 165 R CA 1.053 57.078 56.100 -0.126 0.000 0.949 165 R CB -2.181 28.069 30.300 -0.084 0.000 1.452 165 R HN 0.442 nan 8.270 nan 0.000 0.540 166 D N -0.069 120.100 120.400 -0.384 0.000 2.996 166 D HA 0.122 4.763 4.640 0.002 0.000 0.343 166 D C -0.885 175.415 176.300 -0.001 0.000 1.574 166 D CA -0.437 53.425 54.000 -0.230 0.000 0.773 166 D CB 0.366 40.993 40.800 -0.289 0.000 1.241 166 D HN 0.059 nan 8.370 nan 0.000 0.469 167 L N 2.272 123.679 121.223 0.307 0.000 2.455 167 L HA 0.358 4.699 4.340 0.002 0.000 0.272 167 L C -0.167 176.613 176.870 -0.151 0.000 1.174 167 L CA 0.923 55.990 54.840 0.378 0.000 0.869 167 L CB -0.119 42.262 42.059 0.537 0.000 1.130 167 L HN 0.270 nan 8.230 nan 0.000 0.474 168 K N 2.558 122.830 120.400 -0.212 0.000 2.774 168 K HA 0.291 4.612 4.320 0.002 0.000 0.283 168 K C -2.860 173.662 176.600 -0.130 0.000 1.050 168 K CA -1.222 54.751 56.287 -0.522 0.000 0.872 168 K CB 0.276 32.392 32.500 -0.641 0.000 1.434 168 K HN 0.074 nan 8.250 nan 0.000 0.372 169 P HA -0.192 nan 4.420 nan 0.000 0.217 169 P C 0.292 177.678 177.300 0.144 0.000 1.148 169 P CA 1.451 64.630 63.100 0.131 0.000 0.828 169 P CB 0.150 32.008 31.700 0.264 0.000 0.783 170 E N -1.211 119.033 120.200 0.073 0.000 2.268 170 E HA -0.110 4.241 4.350 0.002 0.000 0.195 170 E C 1.167 177.744 176.600 -0.037 0.000 0.995 170 E CA 0.807 57.189 56.400 -0.031 0.000 0.836 170 E CB -0.551 29.017 29.700 -0.221 0.000 0.763 170 E HN 0.274 nan 8.360 nan 0.000 0.491 171 N N -0.371 118.310 118.700 -0.032 0.000 2.236 171 N HA 0.110 4.851 4.740 0.002 0.000 0.196 171 N C -0.592 174.917 175.510 -0.002 0.000 1.114 171 N CA 0.162 53.194 53.050 -0.029 0.000 0.859 171 N CB 0.611 39.100 38.487 0.003 0.000 0.982 171 N HN 0.103 nan 8.380 nan 0.000 0.493 172 L N 1.427 122.652 121.223 0.003 0.000 2.264 172 L HA 0.407 4.748 4.340 0.002 0.000 0.287 172 L C -0.143 176.728 176.870 0.002 0.000 1.039 172 L CA -0.383 54.445 54.840 -0.020 0.000 0.829 172 L CB 0.695 42.710 42.059 -0.074 0.000 1.211 172 L HN -0.173 nan 8.230 nan 0.000 0.427 173 M N 3.824 123.447 119.600 0.037 0.000 2.291 173 M HA 0.457 4.938 4.480 0.002 0.000 0.324 173 M C -0.171 176.146 176.300 0.029 0.000 1.148 173 M CA -0.587 54.752 55.300 0.066 0.000 1.104 173 M CB 1.815 34.493 32.600 0.130 0.000 1.483 173 M HN 0.267 nan 8.290 nan 0.000 0.467 174 I N 1.899 122.487 120.570 0.030 0.000 2.378 174 I HA 0.229 4.401 4.170 0.002 0.000 0.291 174 I C 0.008 176.151 176.117 0.044 0.000 0.992 174 I CA -0.919 60.401 61.300 0.034 0.000 1.154 174 I CB 0.941 38.956 38.000 0.025 0.000 1.315 174 I HN 0.606 nan 8.210 nan 0.000 0.448 175 D N 4.385 124.835 120.400 0.083 0.000 2.478 175 D HA 0.089 4.730 4.640 0.002 0.000 0.274 175 D C 0.720 177.046 176.300 0.045 0.000 1.234 175 D CA -0.385 53.649 54.000 0.056 0.000 1.069 175 D CB 0.605 41.457 40.800 0.087 0.000 1.113 175 D HN 0.464 nan 8.370 nan 0.000 0.571 176 Q N -1.542 118.271 119.800 0.021 0.000 2.291 176 Q HA -0.133 4.208 4.340 0.002 0.000 0.206 176 Q C 1.519 177.536 176.000 0.028 0.000 0.976 176 Q CA 1.352 57.160 55.803 0.008 0.000 0.875 176 Q CB 0.034 28.773 28.738 0.001 0.000 0.927 176 Q HN 0.474 nan 8.270 nan 0.000 0.450 177 Q N -2.041 117.811 119.800 0.086 0.000 2.319 177 Q HA 0.154 4.496 4.340 0.002 0.000 0.202 177 Q C 0.581 176.738 176.000 0.263 0.000 0.896 177 Q CA 0.397 56.284 55.803 0.141 0.000 0.942 177 Q CB 1.060 29.870 28.738 0.121 0.000 1.083 177 Q HN 0.518 nan 8.270 nan 0.000 0.510 178 G N 0.327 109.254 108.800 0.211 0.000 2.176 178 G HA2 -0.285 3.677 3.960 0.002 0.000 0.253 178 G HA3 -0.285 3.677 3.960 0.002 0.000 0.253 178 G C -0.270 174.847 174.900 0.362 0.000 0.979 178 G CA -0.117 45.108 45.100 0.210 0.000 0.641 178 G HN 0.255 nan 8.290 nan 0.000 0.530 179 Y N -0.094 120.330 120.300 0.207 0.000 2.326 179 Y HA 0.676 5.227 4.550 0.002 0.000 0.324 179 Y C 1.438 177.362 175.900 0.039 0.000 1.291 179 Y CA -0.943 57.240 58.100 0.139 0.000 1.348 179 Y CB 0.590 39.121 38.460 0.118 0.000 1.294 179 Y HN 0.128 nan 8.280 nan 0.000 0.525 180 I N 2.645 123.229 120.570 0.024 0.000 2.472 180 I HA 0.194 4.365 4.170 0.002 0.000 0.290 180 I C -0.365 175.832 176.117 0.134 0.000 1.016 180 I CA -0.600 60.687 61.300 -0.021 0.000 1.348 180 I CB 0.575 38.461 38.000 -0.189 0.000 1.417 180 I HN 0.252 nan 8.210 nan 0.000 0.521 181 K N 5.767 126.237 120.400 0.117 0.000 2.483 181 K HA 0.394 4.715 4.320 0.002 0.000 0.256 181 K C -0.980 175.705 176.600 0.142 0.000 0.961 181 K CA -0.665 55.726 56.287 0.173 0.000 0.873 181 K CB 1.863 34.461 32.500 0.162 0.000 1.107 181 K HN 0.259 nan 8.250 nan 0.000 0.432 182 V N 3.235 123.254 119.914 0.175 0.000 2.555 182 V HA 0.211 4.332 4.120 0.002 0.000 0.286 182 V C 0.870 177.059 176.094 0.159 0.000 1.044 182 V CA -0.096 62.256 62.300 0.088 0.000 1.026 182 V CB 0.921 32.757 31.823 0.022 0.000 0.981 182 V HN 0.899 nan 8.190 nan 0.000 0.480 183 T N 0.644 115.197 114.554 -0.001 0.000 2.926 183 T HA 0.581 4.932 4.350 0.002 0.000 0.289 183 T C -0.548 173.986 174.700 -0.275 0.000 1.054 183 T CA -0.622 61.477 62.100 -0.002 0.000 1.015 183 T CB 1.768 70.665 68.868 0.048 0.000 1.167 183 T HN 0.707 nan 8.240 nan 0.000 0.526 184 D N 0.025 120.307 120.400 -0.196 0.000 4.693 184 D HA -0.157 4.484 4.640 0.002 0.000 0.242 184 D C -0.981 175.044 176.300 -0.458 0.000 1.084 184 D CA 0.279 54.130 54.000 -0.247 0.000 1.227 184 D CB -0.947 39.680 40.800 -0.288 0.000 0.779 184 D HN 0.590 nan 8.370 nan 0.000 0.380 185 F N 0.784 120.799 119.950 0.108 0.000 2.791 185 F HA 0.355 4.883 4.527 0.002 0.000 0.308 185 F C 2.125 177.958 175.800 0.055 0.000 1.138 185 F CA 0.044 58.133 58.000 0.149 0.000 1.294 185 F CB 0.857 40.001 39.000 0.241 0.000 0.975 185 F HN 0.356 nan 8.300 nan 0.000 0.512 186 G N -0.352 108.439 108.800 -0.016 0.000 2.509 186 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 186 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 186 G C 1.203 176.030 174.900 -0.122 0.000 1.124 186 G CA 0.780 45.831 45.100 -0.082 0.000 0.776 186 G HN 0.264 nan 8.290 nan 0.000 0.547 187 F N 0.856 120.699 119.950 -0.177 0.000 2.720 187 F HA 0.540 5.068 4.527 0.002 0.000 0.301 187 F C 1.643 177.369 175.800 -0.123 0.000 1.103 187 F CA -1.246 56.605 58.000 -0.249 0.000 1.291 187 F CB -0.285 38.550 39.000 -0.274 0.000 1.086 187 F HN 0.113 nan 8.300 nan 0.000 0.592 188 A N 1.466 124.383 122.820 0.161 0.000 2.498 188 A HA 0.319 4.640 4.320 0.002 0.000 0.239 188 A C 0.385 178.077 177.584 0.179 0.000 1.068 188 A CA 0.176 52.332 52.037 0.198 0.000 0.766 188 A CB 0.078 19.314 19.000 0.394 0.000 1.003 188 A HN 0.279 nan 8.150 nan 0.000 0.497 189 K N 1.502 121.970 120.400 0.113 0.000 2.498 189 K HA 0.381 4.702 4.320 0.002 0.000 0.254 189 K C -0.852 175.752 176.600 0.007 0.000 0.933 189 K CA -0.671 55.663 56.287 0.078 0.000 0.806 189 K CB 1.385 33.913 32.500 0.047 0.000 1.301 189 K HN 0.782 nan 8.250 nan 0.000 0.432 190 R N 2.113 122.602 120.500 -0.018 0.000 2.248 190 R HA 0.283 4.624 4.340 0.002 0.000 0.328 190 R C -0.769 175.477 176.300 -0.091 0.000 1.067 190 R CA -0.479 55.562 56.100 -0.097 0.000 0.924 190 R CB 1.126 31.330 30.300 -0.160 0.000 1.013 190 R HN 0.322 nan 8.270 nan 0.000 0.454 191 V N 3.063 122.905 119.914 -0.120 0.000 2.817 191 V HA 0.186 4.307 4.120 0.002 0.000 0.303 191 V C -0.052 175.955 176.094 -0.145 0.000 1.151 191 V CA -0.726 61.497 62.300 -0.128 0.000 0.929 191 V CB 2.074 33.799 31.823 -0.163 0.000 1.030 191 V HN 0.775 nan 8.190 nan 0.000 0.427 192 K N 3.647 123.975 120.400 -0.120 0.000 2.128 192 K HA 0.287 4.608 4.320 0.002 0.000 0.202 192 K C 1.180 177.706 176.600 -0.124 0.000 1.050 192 K CA 1.182 57.402 56.287 -0.112 0.000 0.966 192 K CB 0.388 32.840 32.500 -0.080 0.000 0.759 192 K HN 0.846 nan 8.250 nan 0.000 0.454 193 G N 0.852 109.572 108.800 -0.133 0.000 3.157 193 G HA2 0.227 4.188 3.960 0.002 0.000 0.206 193 G HA3 0.227 4.188 3.960 0.002 0.000 0.206 193 G C -0.319 174.423 174.900 -0.263 0.000 1.903 193 G CA -0.406 44.601 45.100 -0.154 0.000 0.771 193 G HN -0.010 nan 8.290 nan 0.000 0.750 194 R N -0.559 119.729 120.500 -0.353 0.000 2.532 194 R HA 0.642 4.983 4.340 0.002 0.000 0.272 194 R C -0.800 174.933 176.300 -0.945 0.000 1.032 194 R CA -0.159 55.514 56.100 -0.712 0.000 1.089 194 R CB 1.579 31.347 30.300 -0.887 0.000 1.098 194 R HN 0.401 nan 8.270 nan 0.000 0.526 195 T N 0.102 113.875 114.554 -1.301 0.000 2.864 195 T HA 0.511 4.862 4.350 0.002 0.000 0.299 195 T C -1.375 172.576 174.700 -1.249 0.000 1.166 195 T CA -0.622 60.894 62.100 -0.974 0.000 1.007 195 T CB 0.898 69.407 68.868 -0.597 0.000 1.219 195 T HN 0.450 nan 8.240 nan 0.000 0.506 199 C N 0.432 119.558 119.300 -0.291 0.000 3.306 199 C HA 1.044 5.505 4.460 0.002 0.000 0.335 199 C C 0.409 175.113 174.990 -0.476 0.000 1.382 199 C CA 0.099 58.794 59.018 -0.538 0.000 1.254 199 C CB 1.250 28.392 27.740 -0.996 0.000 1.555 199 C HN 1.622 nan 8.230 nan 0.000 0.463 200 G N 0.697 109.213 108.800 -0.474 0.000 2.318 200 G HA2 0.426 4.387 3.960 0.002 0.000 0.367 200 G HA3 0.426 4.387 3.960 0.002 0.000 0.367 200 G C -0.873 174.085 174.900 0.097 0.000 1.260 200 G CA -0.062 44.983 45.100 -0.092 0.000 1.055 200 G HN 1.515 nan 8.290 nan 0.000 0.484 201 T N 2.723 117.367 114.554 0.151 0.000 2.807 201 T HA 0.601 4.953 4.350 0.002 0.000 0.279 201 T C -1.341 173.520 174.700 0.268 0.000 0.993 201 T CA -0.526 61.696 62.100 0.204 0.000 0.970 201 T CB 2.210 71.190 68.868 0.187 0.000 0.950 201 T HN 0.315 nan 8.240 nan 0.000 0.441 202 P HA -0.239 nan 4.420 nan 0.000 0.212 202 P C 1.256 178.748 177.300 0.320 0.000 1.128 202 P CA 1.405 64.704 63.100 0.332 0.000 0.961 202 P CB 0.206 32.005 31.700 0.165 0.000 0.782 203 E N -2.662 117.720 120.200 0.303 0.000 2.273 203 E HA -0.191 4.160 4.350 0.002 0.000 0.198 203 E C 1.392 178.127 176.600 0.225 0.000 1.002 203 E CA 1.150 57.718 56.400 0.279 0.000 0.828 203 E CB -0.646 29.226 29.700 0.288 0.000 0.747 203 E HN 0.485 nan 8.360 nan 0.000 0.491 204 Y N -0.512 119.954 120.300 0.276 0.000 2.458 204 Y HA 0.238 4.789 4.550 0.002 0.000 0.256 204 Y C 0.184 176.263 175.900 0.300 0.000 1.159 204 Y CA -0.305 57.987 58.100 0.320 0.000 1.261 204 Y CB 0.318 38.932 38.460 0.256 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.524 205 L N 0.838 122.214 121.223 0.256 0.000 2.410 205 L HA 0.349 4.690 4.340 0.002 0.000 0.273 205 L C 0.738 177.425 176.870 -0.305 0.000 1.152 205 L CA -0.674 54.155 54.840 -0.017 0.000 0.855 205 L CB 0.508 42.504 42.059 -0.105 0.000 1.129 205 L HN 0.088 nan 8.230 nan 0.000 0.463 206 A N 5.274 127.738 122.820 -0.594 0.000 2.386 206 A HA 0.350 4.671 4.320 0.002 0.000 0.248 206 A C -1.609 175.411 177.584 -0.940 0.000 1.082 206 A CA -1.167 50.118 52.037 -1.253 0.000 0.789 206 A CB 0.138 18.683 19.000 -0.758 0.000 1.025 206 A HN 0.601 nan 8.150 nan 0.000 0.490 207 P HA -0.228 nan 4.420 nan 0.000 0.215 207 P C 1.348 178.385 177.300 -0.439 0.000 1.157 207 P CA 1.770 64.488 63.100 -0.637 0.000 0.874 207 P CB 0.056 31.413 31.700 -0.571 0.000 0.790 208 E N 0.027 119.988 120.200 -0.399 0.000 2.153 208 E HA -0.166 4.185 4.350 0.002 0.000 0.194 208 E C 2.011 178.437 176.600 -0.290 0.000 0.988 208 E CA 1.229 57.472 56.400 -0.261 0.000 0.811 208 E CB -1.230 28.368 29.700 -0.170 0.000 0.746 208 E HN 0.283 nan 8.360 nan 0.000 0.466 209 I N 1.144 121.432 120.570 -0.470 0.000 2.163 209 I HA -0.232 3.939 4.170 0.002 0.000 0.240 209 I C 2.741 178.630 176.117 -0.380 0.000 1.081 209 I CA 1.017 61.990 61.300 -0.544 0.000 1.353 209 I CB -0.244 37.330 38.000 -0.711 0.000 1.054 209 I HN 0.013 nan 8.210 nan 0.000 0.407 210 I N 0.620 120.933 120.570 -0.429 0.000 2.264 210 I HA -0.295 3.876 4.170 0.002 0.000 0.248 210 I C 1.954 177.894 176.117 -0.296 0.000 1.111 210 I CA 1.455 62.485 61.300 -0.451 0.000 1.382 210 I CB -0.224 37.484 38.000 -0.486 0.000 1.060 210 I HN 0.228 nan 8.210 nan 0.000 0.418 211 L N 0.236 121.321 121.223 -0.229 0.000 2.645 211 L HA 0.056 4.397 4.340 0.002 0.000 0.235 211 L C 0.884 177.705 176.870 -0.082 0.000 1.150 211 L CA 0.000 54.755 54.840 -0.141 0.000 0.911 211 L CB -0.358 41.625 42.059 -0.126 0.000 1.077 211 L HN 0.185 nan 8.230 nan 0.000 0.438 212 S N -0.244 115.409 115.700 -0.080 0.000 3.587 212 S HA -0.153 4.318 4.470 0.002 0.000 0.337 212 S C 0.393 175.044 174.600 0.085 0.000 1.119 212 S CA 0.940 59.143 58.200 0.006 0.000 0.976 212 S CB -1.107 62.097 63.200 0.006 0.000 0.922 212 S HN 0.429 nan 8.310 nan 0.000 0.503 213 K N 0.597 121.034 120.400 0.062 0.000 2.106 213 K HA 0.519 4.840 4.320 0.002 0.000 0.246 213 K C 0.854 177.483 176.600 0.048 0.000 0.987 213 K CA -0.240 56.101 56.287 0.089 0.000 0.904 213 K CB 0.773 33.283 32.500 0.017 0.000 1.071 213 K HN 0.245 nan 8.250 nan 0.000 0.453 214 G N 1.652 110.395 108.800 -0.095 0.000 2.358 214 G HA2 0.290 4.251 3.960 0.002 0.000 0.273 214 G HA3 0.290 4.251 3.960 0.002 0.000 0.273 214 G C -0.604 173.993 174.900 -0.505 0.000 1.215 214 G CA -0.022 44.546 45.100 -0.886 0.000 0.910 214 G HN 0.506 nan 8.290 nan 0.000 0.467 215 Y N 1.146 121.100 120.300 -0.577 0.000 2.659 215 Y HA 0.772 5.323 4.550 0.002 0.000 0.333 215 Y C -0.070 175.614 175.900 -0.359 0.000 1.064 215 Y CA -1.723 56.157 58.100 -0.366 0.000 1.141 215 Y CB 1.330 39.619 38.460 -0.286 0.000 1.316 215 Y HN 0.562 nan 8.280 nan 0.000 0.509 216 N N -0.952 117.715 118.700 -0.055 0.000 3.201 216 N HA 0.216 4.957 4.740 0.002 0.000 0.344 216 N C -0.016 175.457 175.510 -0.060 0.000 1.465 216 N CA -0.781 52.185 53.050 -0.141 0.000 0.731 216 N CB 0.560 38.967 38.487 -0.135 0.000 1.677 216 N HN 0.748 nan 8.380 nan 0.000 0.631 217 K N -1.644 118.641 120.400 -0.193 0.000 2.442 217 K HA 0.009 4.330 4.320 0.002 0.000 0.199 217 K C 1.234 177.711 176.600 -0.205 0.000 1.044 217 K CA 1.234 57.302 56.287 -0.366 0.000 0.941 217 K CB -0.467 31.520 32.500 -0.854 0.000 0.759 217 K HN 0.470 nan 8.250 nan 0.000 0.472 218 A N 1.962 124.803 122.820 0.034 0.000 2.125 218 A HA -0.064 4.257 4.320 0.002 0.000 0.219 218 A C 2.312 180.034 177.584 0.230 0.000 1.156 218 A CA 1.264 53.462 52.037 0.268 0.000 0.671 218 A CB -0.652 18.503 19.000 0.258 0.000 0.794 218 A HN 0.329 nan 8.150 nan 0.000 0.459 219 V N -2.610 117.356 119.914 0.085 0.000 2.759 219 V HA -0.150 3.971 4.120 0.002 0.000 0.256 219 V C 1.574 177.747 176.094 0.131 0.000 1.080 219 V CA 2.170 64.508 62.300 0.063 0.000 1.101 219 V CB -0.658 31.083 31.823 -0.137 0.000 0.698 219 V HN 0.342 nan 8.190 nan 0.000 0.477 220 D N -0.002 120.378 120.400 -0.034 0.000 2.149 220 D HA -0.093 4.548 4.640 0.002 0.000 0.201 220 D C 1.803 178.172 176.300 0.114 0.000 0.972 220 D CA 1.577 55.478 54.000 -0.166 0.000 0.835 220 D CB -0.285 40.009 40.800 -0.844 0.000 0.966 220 D HN 0.721 nan 8.370 nan 0.000 0.476 221 W N 0.491 122.007 121.300 0.360 0.000 2.388 221 W HA -0.091 4.570 4.660 0.002 0.000 0.294 221 W C 2.383 179.125 176.519 0.371 0.000 1.212 221 W CA -0.187 57.394 57.345 0.393 0.000 1.271 221 W CB -0.365 29.294 29.460 0.331 0.000 1.126 221 W HN 0.070 nan 8.180 nan 0.000 0.535 222 W N 1.551 123.083 121.300 0.387 0.000 2.355 222 W HA -0.228 4.433 4.660 0.002 0.000 0.309 222 W C 2.066 178.755 176.519 0.282 0.000 1.206 222 W CA 2.416 59.926 57.345 0.275 0.000 1.284 222 W CB -0.980 28.581 29.460 0.168 0.000 1.145 222 W HN -0.093 nan 8.180 nan 0.000 0.502 223 A N 1.312 124.485 122.820 0.590 0.000 1.917 223 A HA -0.258 4.063 4.320 0.002 0.000 0.219 223 A C 2.039 179.909 177.584 0.476 0.000 1.182 223 A CA 2.061 54.439 52.037 0.568 0.000 0.633 223 A CB -1.270 18.078 19.000 0.580 0.000 0.819 223 A HN 0.388 nan 8.150 nan 0.000 0.448 224 L N 0.152 121.667 121.223 0.488 0.000 2.042 224 L HA -0.069 4.272 4.340 0.002 0.000 0.210 224 L C 2.376 179.412 176.870 0.276 0.000 1.076 224 L CA 2.453 57.551 54.840 0.429 0.000 0.749 224 L CB -1.095 41.302 42.059 0.563 0.000 0.893 224 L HN 0.296 nan 8.230 nan 0.000 0.432 225 G N -1.095 107.803 108.800 0.163 0.000 2.418 225 G HA2 -0.207 3.755 3.960 0.002 0.000 0.217 225 G HA3 -0.207 3.755 3.960 0.002 0.000 0.217 225 G C 1.521 176.389 174.900 -0.052 0.000 1.158 225 G CA 1.107 46.200 45.100 -0.012 0.000 0.771 225 G HN 0.350 nan 8.290 nan 0.000 0.545 226 V N 0.682 120.520 119.914 -0.127 0.000 2.343 226 V HA -0.148 3.973 4.120 0.002 0.000 0.247 226 V C 2.686 178.791 176.094 0.018 0.000 1.051 226 V CA 1.669 63.836 62.300 -0.222 0.000 1.036 226 V CB -0.514 31.021 31.823 -0.479 0.000 0.654 226 V HN 0.348 nan 8.190 nan 0.000 0.451 227 L N -0.088 121.323 121.223 0.314 0.000 2.017 227 L HA -0.138 4.203 4.340 0.002 0.000 0.208 227 L C 2.202 179.222 176.870 0.250 0.000 1.073 227 L CA 1.934 57.029 54.840 0.425 0.000 0.745 227 L CB -0.430 41.872 42.059 0.404 0.000 0.894 227 L HN 0.214 nan 8.230 nan 0.000 0.432 228 I N -1.781 118.898 120.570 0.182 0.000 2.226 228 I HA -0.336 3.835 4.170 0.002 0.000 0.245 228 I C 2.393 178.521 176.117 0.019 0.000 1.100 228 I CA 1.577 62.927 61.300 0.082 0.000 1.374 228 I CB -0.567 37.410 38.000 -0.039 0.000 1.057 228 I HN 0.339 nan 8.210 nan 0.000 0.413 229 Y N 1.743 122.006 120.300 -0.062 0.000 2.097 229 Y HA -0.317 4.234 4.550 0.002 0.000 0.282 229 Y C 2.599 178.495 175.900 -0.007 0.000 1.152 229 Y CA 2.130 60.234 58.100 0.007 0.000 1.136 229 Y CB -0.349 38.090 38.460 -0.034 0.000 0.975 229 Y HN 0.160 nan 8.280 nan 0.000 0.498 230 E N -0.450 119.925 120.200 0.291 0.000 2.077 230 E HA -0.233 4.118 4.350 0.002 0.000 0.193 230 E C 2.223 178.803 176.600 -0.032 0.000 0.989 230 E CA 1.583 58.075 56.400 0.154 0.000 0.800 230 E CB -0.200 29.625 29.700 0.208 0.000 0.746 230 E HN 0.539 nan 8.360 nan 0.000 0.452 231 M N -0.036 119.556 119.600 -0.013 0.000 2.108 231 M HA -0.175 4.306 4.480 0.002 0.000 0.261 231 M C 2.411 178.607 176.300 -0.174 0.000 1.066 231 M CA 1.657 56.873 55.300 -0.139 0.000 1.107 231 M CB -0.170 32.523 32.600 0.155 0.000 1.356 231 M HN 0.187 nan 8.290 nan 0.000 0.406 232 A N -0.419 122.340 122.820 -0.101 0.000 2.016 232 A HA 0.199 4.520 4.320 0.002 0.000 0.217 232 A C 2.205 179.835 177.584 0.076 0.000 1.162 232 A CA 1.480 53.451 52.037 -0.110 0.000 0.662 232 A CB -0.471 18.253 19.000 -0.459 0.000 0.812 232 A HN 0.484 nan 8.150 nan 0.000 0.450 233 A N -2.430 120.367 122.820 -0.039 0.000 2.063 233 A HA 0.443 4.764 4.320 0.002 0.000 0.211 233 A C 1.861 179.237 177.584 -0.345 0.000 1.177 233 A CA 1.297 53.187 52.037 -0.244 0.000 0.759 233 A CB -0.337 18.101 19.000 -0.937 0.000 0.857 233 A HN 1.733 nan 8.150 nan 0.000 0.468 234 G N -2.306 106.324 108.800 -0.283 0.000 2.194 234 G HA2 -0.209 3.752 3.960 0.002 0.000 0.236 234 G HA3 -0.209 3.752 3.960 0.002 0.000 0.236 234 G C 0.056 174.935 174.900 -0.035 0.000 0.987 234 G CA 0.545 45.541 45.100 -0.174 0.000 0.635 234 G HN 1.578 nan 8.290 nan 0.000 0.520 235 Y N -1.899 118.428 120.300 0.046 0.000 2.581 235 Y HA 0.773 5.324 4.550 0.002 0.000 0.337 235 Y C -2.972 173.060 175.900 0.220 0.000 1.108 235 Y CA -3.105 55.033 58.100 0.064 0.000 1.033 235 Y CB 0.444 38.875 38.460 -0.049 0.000 1.318 235 Y HN 0.069 nan 8.280 nan 0.000 0.459 236 P HA 0.157 nan 4.420 nan 0.000 0.272 236 P C -2.109 175.162 177.300 -0.049 0.000 1.230 236 P CA -1.528 61.653 63.100 0.135 0.000 0.788 236 P CB 0.759 32.541 31.700 0.137 0.000 0.949 237 P HA -0.037 nan 4.420 nan 0.000 0.221 237 P C -0.382 176.273 177.300 -1.075 0.000 1.150 237 P CA 1.371 63.518 63.100 -1.587 0.000 0.800 237 P CB 0.124 30.522 31.700 -2.169 0.000 0.787 238 F N 1.243 121.062 119.950 -0.218 0.000 2.496 238 F HA 0.436 4.964 4.527 0.002 0.000 0.341 238 F C 0.060 175.840 175.800 -0.033 0.000 1.134 238 F CA -1.316 56.572 58.000 -0.187 0.000 0.968 238 F CB 0.950 39.892 39.000 -0.095 0.000 1.205 238 F HN -0.203 nan 8.300 nan 0.000 0.436 239 F N 0.767 120.774 119.950 0.094 0.000 2.613 239 F HA 1.022 5.550 4.527 0.002 0.000 0.314 239 F C -0.813 174.999 175.800 0.020 0.000 1.075 239 F CA -1.717 56.315 58.000 0.054 0.000 0.945 239 F CB 1.494 40.515 39.000 0.035 0.000 1.310 239 F HN 0.651 nan 8.300 nan 0.000 0.467 240 A N 1.004 123.980 122.820 0.261 0.000 2.515 240 A HA 0.460 4.782 4.320 0.002 0.000 0.292 240 A C -0.444 177.205 177.584 0.107 0.000 1.065 240 A CA -0.543 51.577 52.037 0.139 0.000 0.641 240 A CB 0.360 19.366 19.000 0.011 0.000 1.306 240 A HN 0.686 nan 8.150 nan 0.000 0.441 241 D N 0.574 121.012 120.400 0.063 0.000 2.149 241 D HA -0.058 4.583 4.640 0.002 0.000 0.198 241 D C 0.585 176.893 176.300 0.014 0.000 0.990 241 D CA 2.126 56.149 54.000 0.039 0.000 0.839 241 D CB 0.060 40.874 40.800 0.025 0.000 0.948 241 D HN 0.638 nan 8.370 nan 0.000 0.460 242 Q N -1.596 118.192 119.800 -0.020 0.000 2.416 242 Q HA 0.326 4.667 4.340 0.002 0.000 0.281 242 Q C -2.663 173.243 176.000 -0.157 0.000 1.067 242 Q CA -1.867 53.901 55.803 -0.058 0.000 0.809 242 Q CB 1.928 30.640 28.738 -0.044 0.000 1.418 242 Q HN -0.301 nan 8.270 nan 0.000 0.411 243 P HA -0.263 nan 4.420 nan 0.000 0.219 243 P C 1.380 178.113 177.300 -0.945 0.000 1.158 243 P CA 1.536 64.281 63.100 -0.592 0.000 0.895 243 P CB 0.060 31.520 31.700 -0.400 0.000 0.792 244 I N -1.356 118.948 120.570 -0.443 0.000 2.151 244 I HA -0.264 3.907 4.170 0.002 0.000 0.243 244 I C 2.118 178.129 176.117 -0.175 0.000 1.080 244 I CA 1.946 63.119 61.300 -0.211 0.000 1.339 244 I CB -1.707 36.265 38.000 -0.047 0.000 1.039 244 I HN 0.053 nan 8.210 nan 0.000 0.409 245 Q N 0.342 120.048 119.800 -0.155 0.000 2.167 245 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 245 Q C 2.255 178.186 176.000 -0.114 0.000 0.970 245 Q CA 1.052 56.797 55.803 -0.097 0.000 0.855 245 Q CB -0.305 28.395 28.738 -0.063 0.000 0.911 245 Q HN 0.524 nan 8.270 nan 0.000 0.438 246 I N -0.621 119.832 120.570 -0.196 0.000 2.226 246 I HA -0.277 3.894 4.170 0.002 0.000 0.245 246 I C 1.423 177.496 176.117 -0.074 0.000 1.100 246 I CA 1.037 62.257 61.300 -0.133 0.000 1.374 246 I CB -0.300 37.605 38.000 -0.159 0.000 1.057 246 I HN 0.201 nan 8.210 nan 0.000 0.413 247 Y N 1.309 121.572 120.300 -0.062 0.000 2.224 247 Y HA -0.208 4.343 4.550 0.002 0.000 0.289 247 Y C 2.519 178.334 175.900 -0.142 0.000 1.146 247 Y CA 0.688 58.719 58.100 -0.115 0.000 1.182 247 Y CB -1.103 37.302 38.460 -0.092 0.000 0.983 247 Y HN 0.256 nan 8.280 nan 0.000 0.524 248 E N 0.345 120.566 120.200 0.035 0.000 2.058 248 E HA -0.222 4.129 4.350 0.002 0.000 0.194 248 E C 2.082 178.639 176.600 -0.071 0.000 0.997 248 E CA 1.507 57.895 56.400 -0.021 0.000 0.801 248 E CB -0.174 29.512 29.700 -0.024 0.000 0.746 248 E HN 0.474 nan 8.360 nan 0.000 0.450 249 K N 0.403 120.753 120.400 -0.082 0.000 2.097 249 K HA -0.108 4.213 4.320 0.002 0.000 0.206 249 K C 2.186 178.607 176.600 -0.299 0.000 1.049 249 K CA 0.930 57.162 56.287 -0.093 0.000 0.933 249 K CB -0.102 32.393 32.500 -0.009 0.000 0.717 249 K HN 0.132 nan 8.250 nan 0.000 0.442 250 I N 1.043 121.327 120.570 -0.477 0.000 2.179 250 I HA -0.262 3.909 4.170 0.002 0.000 0.242 250 I C 2.378 178.202 176.117 -0.489 0.000 1.088 250 I CA 1.226 62.016 61.300 -0.851 0.000 1.357 250 I CB -0.437 37.257 38.000 -0.510 0.000 1.051 250 I HN 0.031 nan 8.210 nan 0.000 0.409 251 V N -1.655 118.085 119.914 -0.291 0.000 2.626 251 V HA -0.176 3.945 4.120 0.002 0.000 0.252 251 V C 2.471 178.485 176.094 -0.134 0.000 1.067 251 V CA 1.874 64.046 62.300 -0.213 0.000 1.081 251 V CB -0.895 30.834 31.823 -0.157 0.000 0.686 251 V HN 0.513 nan 8.190 nan 0.000 0.468 252 S N 1.064 116.695 115.700 -0.115 0.000 2.453 252 S HA 0.139 4.610 4.470 0.002 0.000 0.231 252 S C 1.988 176.584 174.600 -0.006 0.000 1.005 252 S CA 1.379 59.549 58.200 -0.050 0.000 0.949 252 S CB -0.731 62.447 63.200 -0.038 0.000 0.774 252 S HN 1.938 nan 8.310 nan 0.000 0.510 253 G N 0.282 109.076 108.800 -0.010 0.000 2.186 253 G HA2 -0.242 3.720 3.960 0.002 0.000 0.266 253 G HA3 -0.242 3.720 3.960 0.002 0.000 0.266 253 G C 0.208 175.236 174.900 0.213 0.000 0.982 253 G CA 0.775 45.961 45.100 0.143 0.000 0.670 253 G HN 1.244 nan 8.290 nan 0.000 0.533 254 K N 0.036 120.534 120.400 0.163 0.000 2.349 254 K HA 0.732 5.053 4.320 0.002 0.000 0.289 254 K C 0.090 176.717 176.600 0.046 0.000 1.064 254 K CA 0.317 56.653 56.287 0.083 0.000 0.947 254 K CB 1.425 33.938 32.500 0.021 0.000 1.007 254 K HN 1.049 nan 8.250 nan 0.000 0.478 255 V N 2.825 122.661 119.914 -0.129 0.000 2.680 255 V HA 0.668 4.789 4.120 0.002 0.000 0.309 255 V C -0.003 175.753 176.094 -0.563 0.000 1.052 255 V CA -1.095 60.941 62.300 -0.440 0.000 0.908 255 V CB 1.733 33.184 31.823 -0.622 0.000 1.001 255 V HN 0.990 nan 8.190 nan 0.000 0.431 256 R N 2.878 123.030 120.500 -0.580 0.000 2.599 256 R HA 0.675 5.016 4.340 0.002 0.000 0.295 256 R C -2.029 173.937 176.300 -0.556 0.000 0.963 256 R CA -0.445 55.377 56.100 -0.463 0.000 0.883 256 R CB 1.570 31.741 30.300 -0.215 0.000 1.171 256 R HN 0.454 nan 8.270 nan 0.000 0.450 257 F N 2.841 122.677 119.950 -0.189 0.000 2.450 257 F HA 0.481 5.010 4.527 0.002 0.000 0.332 257 F C -1.745 173.658 175.800 -0.662 0.000 1.093 257 F CA -2.705 54.980 58.000 -0.525 0.000 1.003 257 F CB 1.227 39.999 39.000 -0.379 0.000 1.151 257 F HN 0.435 nan 8.300 nan 0.000 0.474 258 P HA 0.030 nan 4.420 nan 0.000 0.267 258 P C 0.623 177.605 177.300 -0.530 0.000 1.200 258 P CA 0.098 62.741 63.100 -0.762 0.000 0.772 258 P CB 0.707 31.654 31.700 -1.255 0.000 0.855 259 S N 1.465 117.011 115.700 -0.257 0.000 2.442 259 S HA -0.232 4.239 4.470 0.002 0.000 0.236 259 S C 1.460 176.049 174.600 -0.018 0.000 1.007 259 S CA 1.467 59.612 58.200 -0.091 0.000 0.965 259 S CB -1.298 61.892 63.200 -0.017 0.000 0.773 259 S HN 0.687 nan 8.310 nan 0.000 0.504 260 H N -1.067 118.039 119.070 0.060 0.000 2.547 260 H HA 0.376 4.933 4.556 0.002 0.000 0.266 260 H C -0.134 175.319 175.328 0.209 0.000 0.988 260 H CA -0.519 55.596 56.048 0.111 0.000 1.147 260 H CB -0.726 29.093 29.762 0.095 0.000 1.365 260 H HN 0.302 nan 8.280 nan 0.000 0.589 261 F N 2.959 122.783 119.950 -0.211 0.000 2.504 261 F HA 0.154 4.682 4.527 0.002 0.000 0.369 261 F C 0.951 176.669 175.800 -0.136 0.000 1.082 261 F CA -0.897 56.989 58.000 -0.191 0.000 1.216 261 F CB 0.411 39.218 39.000 -0.322 0.000 1.108 261 F HN 0.289 nan 8.300 nan 0.000 0.554 262 S N 1.376 117.073 115.700 -0.004 0.000 2.584 262 S HA 0.107 4.578 4.470 0.002 0.000 0.270 262 S C 1.289 175.846 174.600 -0.071 0.000 1.346 262 S CA -0.179 58.016 58.200 -0.008 0.000 1.018 262 S CB 0.938 64.159 63.200 0.035 0.000 0.899 262 S HN 0.683 nan 8.310 nan 0.000 0.542 263 S N 0.876 116.553 115.700 -0.038 0.000 2.370 263 S HA -0.187 4.284 4.470 0.002 0.000 0.226 263 S C 1.145 175.701 174.600 -0.073 0.000 1.033 263 S CA 1.348 59.512 58.200 -0.060 0.000 1.011 263 S CB -0.855 62.332 63.200 -0.022 0.000 0.852 263 S HN 0.785 nan 8.310 nan 0.000 0.457 264 D N 1.475 121.874 120.400 -0.002 0.000 2.117 264 D HA -0.022 4.619 4.640 0.002 0.000 0.197 264 D C 1.937 178.183 176.300 -0.090 0.000 0.987 264 D CA 0.945 54.998 54.000 0.089 0.000 0.829 264 D CB -0.490 40.451 40.800 0.235 0.000 0.961 264 D HN 0.363 nan 8.370 nan 0.000 0.460 265 L N 1.488 122.485 121.223 -0.376 0.000 2.046 265 L HA -0.145 4.196 4.340 0.002 0.000 0.208 265 L C 1.914 178.316 176.870 -0.781 0.000 1.077 265 L CA 1.774 56.018 54.840 -0.992 0.000 0.747 265 L CB -0.352 41.065 42.059 -1.069 0.000 0.896 265 L HN -0.150 nan 8.230 nan 0.000 0.432 266 K N -0.607 119.409 120.400 -0.639 0.000 2.057 266 K HA -0.215 4.107 4.320 0.002 0.000 0.207 266 K C 1.879 178.124 176.600 -0.593 0.000 1.049 266 K CA 1.642 57.374 56.287 -0.925 0.000 0.931 266 K CB -0.317 31.663 32.500 -0.867 0.000 0.714 266 K HN 0.436 nan 8.250 nan 0.000 0.440 267 D N 1.158 121.366 120.400 -0.319 0.000 2.104 267 D HA -0.170 4.471 4.640 0.002 0.000 0.194 267 D C 1.850 178.000 176.300 -0.250 0.000 0.994 267 D CA 0.786 54.696 54.000 -0.150 0.000 0.830 267 D CB 0.033 40.867 40.800 0.057 0.000 0.959 267 D HN 0.033 nan 8.370 nan 0.000 0.452 268 L N 0.150 121.097 121.223 -0.461 0.000 2.012 268 L HA -0.176 4.165 4.340 0.002 0.000 0.210 268 L C 2.313 178.887 176.870 -0.493 0.000 1.073 268 L CA 1.242 55.602 54.840 -0.800 0.000 0.748 268 L CB -0.341 41.151 42.059 -0.944 0.000 0.891 268 L HN 0.267 nan 8.230 nan 0.000 0.431 269 L N -0.771 120.202 121.223 -0.418 0.000 2.083 269 L HA -0.226 4.115 4.340 0.002 0.000 0.209 269 L C 2.757 179.586 176.870 -0.068 0.000 1.083 269 L CA 1.075 55.801 54.840 -0.191 0.000 0.752 269 L CB -0.516 41.532 42.059 -0.018 0.000 0.899 269 L HN 0.257 nan 8.230 nan 0.000 0.433 270 R N 0.150 120.612 120.500 -0.063 0.000 2.120 270 R HA -0.129 4.212 4.340 0.002 0.000 0.234 270 R C 1.759 178.006 176.300 -0.087 0.000 1.123 270 R CA 1.545 57.656 56.100 0.019 0.000 0.975 270 R CB -0.252 30.066 30.300 0.029 0.000 0.866 270 R HN 0.460 nan 8.270 nan 0.000 0.446 271 N N -0.512 118.028 118.700 -0.267 0.000 2.446 271 N HA -0.055 4.686 4.740 0.002 0.000 0.179 271 N C 0.987 176.383 175.510 -0.189 0.000 1.054 271 N CA 0.272 53.081 53.050 -0.401 0.000 0.905 271 N CB 0.244 37.972 38.487 -1.265 0.000 0.973 271 N HN 0.002 nan 8.380 nan 0.000 0.448 272 L N 0.055 121.197 121.223 -0.135 0.000 2.221 272 L HA 0.212 4.553 4.340 0.002 0.000 0.202 272 L C 0.576 177.427 176.870 -0.031 0.000 1.074 272 L CA 1.070 55.915 54.840 0.009 0.000 0.795 272 L CB -0.237 41.818 42.059 -0.007 0.000 0.960 272 L HN 0.155 nan 8.230 nan 0.000 0.458 273 L N 0.622 121.726 121.223 -0.197 0.000 2.934 273 L HA 0.198 4.539 4.340 0.002 0.000 0.233 273 L C -0.102 176.786 176.870 0.030 0.000 1.358 273 L CA -0.234 54.300 54.840 -0.510 0.000 1.233 273 L CB -0.286 41.458 42.059 -0.526 0.000 1.594 273 L HN 0.167 nan 8.230 nan 0.000 0.439 274 Q N -0.024 119.937 119.800 0.269 0.000 2.340 274 Q HA 0.208 4.549 4.340 0.002 0.000 0.259 274 Q C 0.485 176.730 176.000 0.408 0.000 0.964 274 Q CA -0.200 55.782 55.803 0.299 0.000 0.900 274 Q CB 1.862 30.718 28.738 0.196 0.000 1.228 274 Q HN 0.185 nan 8.270 nan 0.000 0.449 275 V N 2.543 122.653 119.914 0.326 0.000 2.343 275 V HA -0.136 3.985 4.120 0.002 0.000 0.247 275 V C 0.598 176.754 176.094 0.103 0.000 1.051 275 V CA 1.634 64.033 62.300 0.166 0.000 1.036 275 V CB -0.499 31.369 31.823 0.075 0.000 0.654 275 V HN 0.805 nan 8.190 nan 0.000 0.451 276 D N 0.219 120.687 120.400 0.114 0.000 2.349 276 D HA 0.050 4.691 4.640 0.002 0.000 0.266 276 D C 0.995 177.360 176.300 0.108 0.000 1.293 276 D CA 0.346 54.399 54.000 0.088 0.000 0.926 276 D CB 0.570 41.420 40.800 0.084 0.000 1.090 276 D HN 0.162 nan 8.370 nan 0.000 0.502 277 L N 2.832 124.106 121.223 0.085 0.000 2.353 277 L HA -0.147 4.194 4.340 0.002 0.000 0.220 277 L C 2.302 179.230 176.870 0.096 0.000 1.133 277 L CA 1.395 56.294 54.840 0.098 0.000 0.798 277 L CB -0.295 41.803 42.059 0.064 0.000 0.922 277 L HN 0.549 nan 8.230 nan 0.000 0.445 278 T N -4.693 109.909 114.554 0.080 0.000 3.113 278 T HA -0.055 4.296 4.350 0.002 0.000 0.256 278 T C 1.518 176.274 174.700 0.093 0.000 1.131 278 T CA 0.516 62.658 62.100 0.071 0.000 1.074 278 T CB 0.056 68.956 68.868 0.053 0.000 0.944 278 T HN 0.277 nan 8.240 nan 0.000 0.516 279 K N -0.168 120.306 120.400 0.124 0.000 2.412 279 K HA 0.278 4.599 4.320 0.002 0.000 0.202 279 K C 0.839 177.583 176.600 0.239 0.000 1.102 279 K CA -0.445 55.941 56.287 0.164 0.000 1.027 279 K CB 0.700 33.285 32.500 0.142 0.000 0.931 279 K HN 0.151 nan 8.250 nan 0.000 0.557 280 R N 1.463 122.100 120.500 0.228 0.000 2.449 280 R HA 0.054 4.395 4.340 0.002 0.000 0.296 280 R C -0.746 175.758 176.300 0.340 0.000 1.047 280 R CA -0.272 55.998 56.100 0.284 0.000 1.018 280 R CB 0.208 30.683 30.300 0.293 0.000 0.962 280 R HN -0.201 nan 8.270 nan 0.000 0.428 281 F N 2.833 122.811 119.950 0.046 0.000 2.572 281 F HA 0.152 4.680 4.527 0.002 0.000 0.370 281 F C 1.720 177.387 175.800 -0.221 0.000 1.103 281 F CA 1.354 59.319 58.000 -0.058 0.000 1.286 281 F CB 1.055 40.028 39.000 -0.044 0.000 1.105 281 F HN 0.877 nan 8.300 nan 0.000 0.583 282 G N 2.813 111.411 108.800 -0.336 0.000 2.234 282 G HA2 -0.342 3.619 3.960 0.002 0.000 0.235 282 G HA3 -0.342 3.619 3.960 0.002 0.000 0.235 282 G C 0.807 175.569 174.900 -0.231 0.000 0.997 282 G CA 0.334 44.930 45.100 -0.838 0.000 0.623 282 G HN 0.660 nan 8.290 nan 0.000 0.514 283 N N -0.074 118.616 118.700 -0.018 0.000 2.200 283 N HA 0.418 5.160 4.740 0.002 0.000 0.224 283 N C 0.795 176.321 175.510 0.027 0.000 1.179 283 N CA -0.118 52.982 53.050 0.084 0.000 0.877 283 N CB 0.119 38.703 38.487 0.162 0.000 1.072 283 N HN 0.491 nan 8.380 nan 0.000 0.519 284 L N 0.056 121.254 121.223 -0.042 0.000 2.544 284 L HA 0.342 4.683 4.340 0.002 0.000 0.256 284 L C 1.805 178.635 176.870 -0.066 0.000 1.097 284 L CA -0.702 54.107 54.840 -0.052 0.000 0.812 284 L CB 0.528 42.525 42.059 -0.104 0.000 1.440 284 L HN -0.001 nan 8.230 nan 0.000 0.496 285 K N 0.390 120.755 120.400 -0.058 0.000 2.113 285 K HA -0.165 4.156 4.320 0.002 0.000 0.208 285 K C 1.159 177.715 176.600 -0.073 0.000 1.047 285 K CA 1.795 58.050 56.287 -0.052 0.000 0.928 285 K CB 0.014 32.489 32.500 -0.042 0.000 0.716 285 K HN 0.537 nan 8.250 nan 0.000 0.446 286 N N 0.556 119.188 118.700 -0.113 0.000 2.461 286 N HA 0.016 4.757 4.740 0.002 0.000 0.188 286 N C 0.917 176.335 175.510 -0.153 0.000 1.134 286 N CA 0.826 53.798 53.050 -0.130 0.000 0.878 286 N CB 0.490 38.883 38.487 -0.156 0.000 0.972 286 N HN 0.468 nan 8.380 nan 0.000 0.456 287 G N 1.142 109.853 108.800 -0.149 0.000 2.596 287 G HA2 -0.370 3.591 3.960 0.002 0.000 0.295 287 G HA3 -0.370 3.591 3.960 0.002 0.000 0.295 287 G C 0.904 175.638 174.900 -0.276 0.000 1.240 287 G CA 0.290 45.300 45.100 -0.150 0.000 0.985 287 G HN 0.210 nan 8.290 nan 0.000 0.555 288 V N 1.820 121.583 119.914 -0.251 0.000 3.078 288 V HA -0.082 4.039 4.120 0.002 0.000 0.265 288 V C 2.443 178.324 176.094 -0.356 0.000 1.122 288 V CA 2.630 64.696 62.300 -0.390 0.000 1.141 288 V CB -0.696 31.006 31.823 -0.203 0.000 0.735 288 V HN 0.613 nan 8.190 nan 0.000 0.498 289 N N 0.569 119.104 118.700 -0.276 0.000 2.244 289 N HA -0.137 4.604 4.740 0.002 0.000 0.183 289 N C 1.426 176.802 175.510 -0.223 0.000 1.016 289 N CA 1.667 54.571 53.050 -0.243 0.000 0.866 289 N CB -0.286 38.096 38.487 -0.175 0.000 0.980 289 N HN 0.568 nan 8.380 nan 0.000 0.430 290 D N 0.905 121.115 120.400 -0.316 0.000 2.178 290 D HA -0.049 4.592 4.640 0.002 0.000 0.201 290 D C 2.044 178.278 176.300 -0.111 0.000 0.980 290 D CA 0.520 54.265 54.000 -0.426 0.000 0.842 290 D CB 0.103 40.269 40.800 -1.057 0.000 0.948 290 D HN 0.346 nan 8.370 nan 0.000 0.472 291 I N 0.844 121.363 120.570 -0.085 0.000 2.206 291 I HA -0.189 3.982 4.170 0.002 0.000 0.239 291 I C 2.250 178.479 176.117 0.185 0.000 1.078 291 I CA 0.831 62.230 61.300 0.166 0.000 1.367 291 I CB -0.104 37.855 38.000 -0.068 0.000 1.078 291 I HN -0.160 nan 8.210 nan 0.000 0.413 292 K N 0.836 121.122 120.400 -0.188 0.000 2.152 292 K HA -0.142 4.180 4.320 0.002 0.000 0.206 292 K C 1.266 177.972 176.600 0.176 0.000 1.048 292 K CA 1.270 57.362 56.287 -0.324 0.000 0.933 292 K CB -0.252 31.667 32.500 -0.967 0.000 0.721 292 K HN 0.284 nan 8.250 nan 0.000 0.447 293 N N 0.211 118.991 118.700 0.134 0.000 2.336 293 N HA -0.065 4.676 4.740 0.002 0.000 0.189 293 N C -0.014 175.664 175.510 0.281 0.000 1.113 293 N CA 0.199 53.362 53.050 0.189 0.000 0.858 293 N CB -0.029 38.497 38.487 0.065 0.000 0.970 293 N HN 0.254 nan 8.380 nan 0.000 0.471 294 H N 1.730 121.012 119.070 0.353 0.000 2.790 294 H HA 0.058 4.615 4.556 0.002 0.000 0.358 294 H C 0.932 176.463 175.328 0.338 0.000 1.103 294 H CA 0.668 56.947 56.048 0.385 0.000 1.426 294 H CB 1.133 31.195 29.762 0.501 0.000 1.424 294 H HN -0.077 nan 8.280 nan 0.000 0.599 295 K N 2.832 123.090 120.400 -0.237 0.000 2.089 295 K HA -0.248 4.073 4.320 0.002 0.000 0.210 295 K C 1.896 178.635 176.600 0.232 0.000 1.048 295 K CA 2.031 58.303 56.287 -0.025 0.000 0.926 295 K CB -0.206 32.197 32.500 -0.162 0.000 0.714 295 K HN 0.621 nan 8.250 nan 0.000 0.448 296 W N 0.059 121.536 121.300 0.296 0.000 2.392 296 W HA -0.132 4.529 4.660 0.002 0.000 0.279 296 W C 0.776 177.212 176.519 -0.138 0.000 1.225 296 W CA 1.149 58.495 57.345 0.002 0.000 1.233 296 W CB -0.023 29.320 29.460 -0.194 0.000 1.122 296 W HN -0.045 nan 8.180 nan 0.000 0.561 297 F N -0.132 119.981 119.950 0.271 0.000 2.639 297 F HA 0.320 4.848 4.527 0.002 0.000 0.300 297 F C 1.968 177.806 175.800 0.063 0.000 1.109 297 F CA 0.297 58.351 58.000 0.090 0.000 1.335 297 F CB -0.952 38.295 39.000 0.412 0.000 1.014 297 F HN -0.084 nan 8.300 nan 0.000 0.537 298 A N 0.027 122.950 122.820 0.171 0.000 1.940 298 A HA -0.225 4.096 4.320 0.002 0.000 0.219 298 A C 2.316 179.923 177.584 0.038 0.000 1.176 298 A CA 2.424 54.529 52.037 0.113 0.000 0.631 298 A CB -1.091 17.945 19.000 0.060 0.000 0.814 298 A HN 0.381 nan 8.150 nan 0.000 0.446 299 T N -3.642 110.885 114.554 -0.044 0.000 3.100 299 T HA 0.118 4.469 4.350 0.002 0.000 0.253 299 T C 0.662 175.282 174.700 -0.133 0.000 1.118 299 T CA 0.700 62.748 62.100 -0.087 0.000 1.058 299 T CB -0.570 68.222 68.868 -0.126 0.000 0.953 299 T HN 0.202 nan 8.240 nan 0.000 0.515 300 T N 3.540 117.989 114.554 -0.175 0.000 2.870 300 T HA 0.144 4.495 4.350 0.002 0.000 0.300 300 T C -0.305 174.143 174.700 -0.419 0.000 0.989 300 T CA -0.196 61.677 62.100 -0.379 0.000 1.139 300 T CB 0.710 69.187 68.868 -0.652 0.000 0.920 300 T HN 0.223 nan 8.240 nan 0.000 0.537 301 D N 2.415 122.620 120.400 -0.324 0.000 2.479 301 D HA 0.126 4.767 4.640 0.002 0.000 0.218 301 D C 0.380 176.581 176.300 -0.165 0.000 1.131 301 D CA -0.622 53.281 54.000 -0.161 0.000 0.916 301 D CB 0.256 41.019 40.800 -0.062 0.000 1.022 301 D HN 0.612 nan 8.370 nan 0.000 0.515 302 W N 2.551 123.881 121.300 0.050 0.000 2.321 302 W HA -0.191 4.469 4.660 0.001 0.000 0.306 302 W C 2.035 178.610 176.519 0.093 0.000 1.217 302 W CA 0.017 57.398 57.345 0.059 0.000 1.257 302 W CB -0.251 29.224 29.460 0.025 0.000 1.145 302 W HN 0.409 nan 8.180 nan 0.000 0.509 303 I N 0.556 121.281 120.570 0.259 0.000 2.226 303 I HA -0.258 3.913 4.170 0.002 0.000 0.245 303 I C 2.542 178.764 176.117 0.175 0.000 1.100 303 I CA 1.811 63.222 61.300 0.185 0.000 1.374 303 I CB -1.382 36.687 38.000 0.114 0.000 1.057 303 I HN -0.008 nan 8.210 nan 0.000 0.413 304 A N 0.233 123.127 122.820 0.122 0.000 1.969 304 A HA -0.128 4.193 4.320 0.002 0.000 0.218 304 A C 2.288 179.966 177.584 0.158 0.000 1.169 304 A CA 1.215 53.314 52.037 0.102 0.000 0.635 304 A CB -0.615 18.420 19.000 0.059 0.000 0.810 304 A HN 0.294 nan 8.150 nan 0.000 0.445 305 I N -1.578 119.101 120.570 0.183 0.000 2.163 305 I HA -0.212 3.959 4.170 0.002 0.000 0.240 305 I C 2.412 178.766 176.117 0.395 0.000 1.081 305 I CA 1.659 63.124 61.300 0.275 0.000 1.353 305 I CB -1.434 36.651 38.000 0.142 0.000 1.054 305 I HN 0.571 nan 8.210 nan 0.000 0.407 306 Y N 2.248 122.684 120.300 0.226 0.000 2.151 306 Y HA -0.280 4.271 4.550 0.002 0.000 0.284 306 Y C 2.540 178.385 175.900 -0.092 0.000 1.166 306 Y CA 1.865 59.990 58.100 0.043 0.000 1.163 306 Y CB -0.430 37.987 38.460 -0.072 0.000 0.974 306 Y HN 0.270 nan 8.280 nan 0.000 0.511 307 Q N 0.399 120.150 119.800 -0.081 0.000 2.482 307 Q HA -0.008 4.333 4.340 0.002 0.000 0.209 307 Q C -0.018 175.871 176.000 -0.185 0.000 0.961 307 Q CA 0.584 56.278 55.803 -0.182 0.000 0.945 307 Q CB -0.003 28.726 28.738 -0.015 0.000 1.012 307 Q HN 0.467 nan 8.270 nan 0.000 0.515 308 R N -0.322 120.110 120.500 -0.114 0.000 3.525 308 R HA -0.206 4.135 4.340 0.002 0.000 0.276 308 R C -0.015 176.255 176.300 -0.050 0.000 1.116 308 R CA 0.728 56.685 56.100 -0.239 0.000 0.745 308 R CB -1.632 28.314 30.300 -0.589 0.000 1.185 308 R HN 0.201 nan 8.270 nan 0.000 0.454 309 K N 0.264 120.709 120.400 0.075 0.000 2.372 309 K HA 0.165 4.486 4.320 0.002 0.000 0.200 309 K C 0.175 176.839 176.600 0.105 0.000 1.022 309 K CA 0.077 56.400 56.287 0.059 0.000 1.125 309 K CB 1.021 33.536 32.500 0.026 0.000 0.855 309 K HN -0.048 nan 8.250 nan 0.000 0.524 310 V N 2.208 122.261 119.914 0.232 0.000 2.407 310 V HA 0.081 4.202 4.120 0.002 0.000 0.278 310 V C 0.246 176.399 176.094 0.098 0.000 1.037 310 V CA -0.794 61.599 62.300 0.154 0.000 0.900 310 V CB 1.358 33.309 31.823 0.212 0.000 0.983 310 V HN 0.202 nan 8.190 nan 0.000 0.459 311 E N 3.765 123.924 120.200 -0.069 0.000 2.265 311 E HA 0.363 4.714 4.350 0.002 0.000 0.272 311 E C 0.311 176.659 176.600 -0.420 0.000 1.067 311 E CA -0.447 55.863 56.400 -0.149 0.000 0.900 311 E CB 0.891 30.498 29.700 -0.155 0.000 1.017 311 E HN 0.862 nan 8.360 nan 0.000 0.431 312 A N 6.539 129.056 122.820 -0.505 0.000 2.540 312 A HA 0.082 4.403 4.320 0.002 0.000 0.239 312 A C -1.261 175.853 177.584 -0.783 0.000 1.061 312 A CA -0.900 50.510 52.037 -1.045 0.000 0.758 312 A CB 0.108 18.768 19.000 -0.567 0.000 0.991 312 A HN 0.684 nan 8.150 nan 0.000 0.502 313 P HA -0.015 nan 4.420 nan 0.000 0.226 313 P C -0.118 176.862 177.300 -0.534 0.000 1.153 313 P CA 1.118 63.810 63.100 -0.680 0.000 0.777 313 P CB 0.046 31.280 31.700 -0.778 0.000 0.794 314 F N -0.051 119.468 119.950 -0.719 0.000 2.615 314 F HA 0.519 5.047 4.527 0.002 0.000 0.312 314 F C -1.473 174.131 175.800 -0.328 0.000 1.119 314 F CA -1.072 56.616 58.000 -0.520 0.000 0.979 314 F CB 1.512 40.102 39.000 -0.683 0.000 1.266 314 F HN -0.396 nan 8.300 nan 0.000 0.444 315 I N 7.894 127.969 120.570 -0.824 0.000 2.641 315 I HA 0.255 4.426 4.170 0.002 0.000 0.275 315 I C -1.922 173.817 176.117 -0.629 0.000 1.129 315 I CA -1.494 59.494 61.300 -0.520 0.000 1.094 315 I CB 0.949 38.760 38.000 -0.314 0.000 1.232 315 I HN 0.466 nan 8.210 nan 0.000 0.503 321 P HA 0.427 nan 4.420 nan 0.000 0.277 321 P C 1.082 178.231 177.300 -0.251 0.000 1.276 321 P CA 1.103 64.202 63.100 -0.002 0.000 0.788 321 P CB 0.593 32.382 31.700 0.149 0.000 1.114 322 G N -0.594 107.727 108.800 -0.798 0.000 2.205 322 G HA2 -0.273 3.689 3.960 0.002 0.000 0.269 322 G HA3 -0.273 3.689 3.960 0.002 0.000 0.269 322 G C 0.197 174.951 174.900 -0.243 0.000 0.977 322 G CA 0.693 45.160 45.100 -1.055 0.000 0.652 322 G HN 0.852 nan 8.290 nan 0.000 0.539 323 D N 0.390 120.777 120.400 -0.021 0.000 2.389 323 D HA 0.460 5.101 4.640 0.002 0.000 0.247 323 D C 1.511 177.967 176.300 0.259 0.000 1.128 323 D CA 0.868 54.929 54.000 0.103 0.000 0.884 323 D CB 0.705 41.569 40.800 0.107 0.000 1.194 323 D HN 0.360 nan 8.370 nan 0.000 0.441 324 T N -0.631 114.069 114.554 0.244 0.000 3.252 324 T HA 0.089 4.440 4.350 0.002 0.000 0.286 324 T C 1.499 176.416 174.700 0.362 0.000 1.013 324 T CA 0.200 62.542 62.100 0.404 0.000 0.914 324 T CB -0.464 68.555 68.868 0.252 0.000 1.131 324 T HN 0.277 nan 8.240 nan 0.000 0.529 325 S N 2.258 118.098 115.700 0.234 0.000 2.419 325 S HA -0.176 4.295 4.470 0.002 0.000 0.235 325 S C 1.447 176.128 174.600 0.135 0.000 1.019 325 S CA 1.302 59.596 58.200 0.157 0.000 0.982 325 S CB -0.867 62.397 63.200 0.107 0.000 0.789 325 S HN 0.687 nan 8.310 nan 0.000 0.490 326 N N -0.115 118.663 118.700 0.130 0.000 2.398 326 N HA 0.292 5.034 4.740 0.002 0.000 0.188 326 N C -0.620 174.741 175.510 -0.247 0.000 1.122 326 N CA 0.096 53.105 53.050 -0.068 0.000 0.866 326 N CB 0.077 38.492 38.487 -0.120 0.000 0.970 326 N HN 0.379 nan 8.380 nan 0.000 0.462 327 F N 0.308 120.336 119.950 0.130 0.000 2.523 327 F HA 0.332 4.860 4.527 0.002 0.000 0.329 327 F C 0.764 176.635 175.800 0.118 0.000 1.061 327 F CA -1.201 56.896 58.000 0.161 0.000 0.967 327 F CB 0.902 40.040 39.000 0.231 0.000 1.218 327 F HN -0.154 nan 8.300 nan 0.000 0.480 328 D N 0.477 121.064 120.400 0.312 0.000 2.383 328 D HA 0.140 4.782 4.640 0.002 0.000 0.248 328 D C -0.804 175.459 176.300 -0.062 0.000 1.170 328 D CA 0.006 54.036 54.000 0.049 0.000 0.977 328 D CB 0.715 41.458 40.800 -0.095 0.000 1.120 328 D HN 0.371 nan 8.370 nan 0.000 0.481 329 D N 0.040 120.295 120.400 -0.241 0.000 2.175 329 D HA 0.335 4.976 4.640 0.002 0.000 0.248 329 D C -0.557 175.466 176.300 -0.462 0.000 1.047 329 D CA 0.032 53.922 54.000 -0.183 0.000 0.883 329 D CB 0.909 41.667 40.800 -0.070 0.000 1.180 329 D HN 0.243 nan 8.370 nan 0.000 0.438 330 Y N -0.362 119.977 120.300 0.064 0.000 2.524 330 Y HA 0.176 4.727 4.550 0.002 0.000 0.347 330 Y C 0.560 176.480 175.900 0.033 0.000 1.005 330 Y CA -0.996 57.132 58.100 0.048 0.000 1.025 330 Y CB 1.509 39.998 38.460 0.049 0.000 1.275 330 Y HN 0.172 nan 8.280 nan 0.000 0.460 331 E N 2.249 122.547 120.200 0.162 0.000 2.376 331 E HA 0.026 4.377 4.350 0.002 0.000 0.266 331 E C -0.745 175.910 176.600 0.091 0.000 1.009 331 E CA -0.262 56.196 56.400 0.096 0.000 0.902 331 E CB 0.656 30.396 29.700 0.066 0.000 0.972 331 E HN 0.455 nan 8.360 nan 0.000 0.439 332 E N 3.581 123.823 120.200 0.069 0.000 2.257 332 E HA 0.079 4.430 4.350 0.002 0.000 0.278 332 E C -0.539 176.081 176.600 0.034 0.000 1.049 332 E CA 0.373 56.805 56.400 0.053 0.000 0.876 332 E CB 0.674 30.402 29.700 0.047 0.000 1.035 332 E HN 0.418 nan 8.360 nan 0.000 0.419 333 E N 1.748 121.961 120.200 0.022 0.000 2.244 333 E HA 0.160 4.511 4.350 0.002 0.000 0.266 333 E C -0.054 176.551 176.600 0.009 0.000 0.914 333 E CA -0.840 55.566 56.400 0.010 0.000 0.794 333 E CB 1.575 31.271 29.700 -0.005 0.000 1.210 333 E HN 0.445 nan 8.360 nan 0.000 0.414 334 E N 2.048 122.254 120.200 0.009 0.000 2.438 334 E HA -0.010 4.342 4.350 0.002 0.000 0.261 334 E C -0.311 176.297 176.600 0.015 0.000 1.103 334 E CA -0.033 56.375 56.400 0.014 0.000 0.959 334 E CB 0.507 30.215 29.700 0.012 0.000 0.958 334 E HN 0.261 nan 8.360 nan 0.000 0.447 335 I N 1.954 122.544 120.570 0.032 0.000 2.442 335 I HA 0.180 4.351 4.170 0.002 0.000 0.279 335 I C 0.535 176.683 176.117 0.053 0.000 1.081 335 I CA -0.145 61.186 61.300 0.052 0.000 1.197 335 I CB -0.157 37.903 38.000 0.100 0.000 1.394 335 I HN 0.668 nan 8.210 nan 0.000 0.488 336 R N 4.699 125.215 120.500 0.028 0.000 2.298 336 R HA 0.655 4.996 4.340 0.002 0.000 0.310 336 R C -0.545 175.778 176.300 0.038 0.000 1.068 336 R CA -0.209 55.907 56.100 0.027 0.000 0.957 336 R CB 0.570 30.875 30.300 0.009 0.000 1.003 336 R HN 0.356 nan 8.270 nan 0.000 0.454 340 N N 3.147 121.859 118.700 0.021 0.000 2.473 340 N HA 0.230 4.971 4.740 0.002 0.000 0.291 340 N C -0.494 175.033 175.510 0.028 0.000 1.083 340 N CA -0.201 52.862 53.050 0.022 0.000 0.951 340 N CB 1.758 40.256 38.487 0.018 0.000 1.164 340 N HN 0.201 nan 8.380 nan 0.000 0.480 341 E N 1.462 121.681 120.200 0.033 0.000 2.392 341 E HA 0.023 4.374 4.350 0.002 0.000 0.264 341 E C -0.761 175.864 176.600 0.041 0.000 1.024 341 E CA -0.090 56.336 56.400 0.042 0.000 0.903 341 E CB 0.514 30.243 29.700 0.048 0.000 0.963 341 E HN 0.174 nan 8.360 nan 0.000 0.432 342 K N 3.206 123.634 120.400 0.046 0.000 2.292 342 K HA 0.260 4.581 4.320 0.002 0.000 0.257 342 K C -0.518 176.137 176.600 0.091 0.000 0.940 342 K CA -0.700 55.617 56.287 0.050 0.000 0.811 342 K CB 1.530 34.048 32.500 0.031 0.000 1.120 342 K HN 0.788 nan 8.250 nan 0.000 0.428 343 C N 2.022 121.377 119.300 0.093 0.000 4.167 343 C HA -0.142 4.319 4.460 0.002 0.000 0.302 343 C C 1.948 177.028 174.990 0.150 0.000 1.384 343 C CA 0.564 59.657 59.018 0.125 0.000 2.041 343 C CB -2.436 25.451 27.740 0.244 0.000 1.303 343 C HN 1.112 nan 8.230 nan 0.000 0.718 344 G N 1.724 110.583 108.800 0.098 0.000 2.459 344 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 344 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 344 G C 1.391 176.335 174.900 0.074 0.000 1.183 344 G CA 1.202 46.361 45.100 0.098 0.000 0.776 344 G HN 0.869 nan 8.290 nan 0.000 0.552 345 K N 0.514 120.928 120.400 0.022 0.000 2.097 345 K HA 0.028 4.349 4.320 0.002 0.000 0.205 345 K C 2.098 178.651 176.600 -0.078 0.000 1.050 345 K CA 1.667 57.947 56.287 -0.012 0.000 0.938 345 K CB -0.269 32.217 32.500 -0.023 0.000 0.718 345 K HN 0.259 nan 8.250 nan 0.000 0.442 346 E N 0.466 120.560 120.200 -0.176 0.000 2.118 346 E HA -0.125 4.226 4.350 0.002 0.000 0.195 346 E C 0.590 176.809 176.600 -0.635 0.000 0.992 346 E CA 1.271 57.393 56.400 -0.463 0.000 0.804 346 E CB -0.122 29.159 29.700 -0.699 0.000 0.741 346 E HN 0.421 nan 8.360 nan 0.000 0.458 347 F N -0.127 119.843 119.950 0.033 0.000 2.772 347 F HA 0.225 4.753 4.527 0.002 0.000 0.302 347 F C 1.567 177.432 175.800 0.108 0.000 1.136 347 F CA -0.232 57.809 58.000 0.069 0.000 1.322 347 F CB 0.013 39.020 39.000 0.011 0.000 0.967 347 F HN -0.064 nan 8.300 nan 0.000 0.513 348 S N -0.156 115.636 115.700 0.153 0.000 2.383 348 S HA -0.236 4.235 4.470 0.002 0.000 0.229 348 S C 1.530 176.216 174.600 0.144 0.000 1.030 348 S CA 1.562 59.842 58.200 0.133 0.000 1.002 348 S CB -0.466 62.773 63.200 0.066 0.000 0.829 348 S HN 0.605 nan 8.310 nan 0.000 0.467 349 E N 0.212 120.491 120.200 0.131 0.000 2.427 349 E HA 0.144 4.495 4.350 0.002 0.000 0.196 349 E C 0.578 177.255 176.600 0.128 0.000 1.028 349 E CA -0.176 56.281 56.400 0.095 0.000 0.864 349 E CB -0.266 29.462 29.700 0.045 0.000 0.813 349 E HN 0.614 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.017 119.950 0.111 0.000 2.286 350 F HA 0.000 4.528 4.527 0.002 0.000 0.279 350 F CA 0.000 58.062 58.000 0.104 0.000 1.383 350 F CB 0.000 39.084 39.000 0.140 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574