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 2hke_1_B DATA FIRST_RESID 4 DATA SEQUENCE QCVTVEAPIN IAFIKYWGKR EGGETLILPT NDSFSITLSA SPFRSKTSVE DATA SEQUENCE LRDDIETDTL RLNGTEVDVG KTPRVQSMLL HLRSTCPEEL KNKKVNIVSE DATA SEQUENCE NNFPTAAGMA SSASGYCAMS AALIRAFKST TNVSMLARLG SGSACRSAFG DATA SEQUENCE GFVIWNKGEK PDGSDCVATQ FVDETHWPEI QVMCAVLKGA QKDVSSTKGM DATA SEQUENCE QQSLKTSPLM KKRISETVPE RMKIASRAIK ARDFATFAEI AMLESDDLQE DATA SEQUENCE ICATTEPKIT YATEDSYAMI RLVKAYNAKK GRTALAYTFD AGANCFLFVL DATA SEQUENCE KEDLPEAVAM LMEHFPTPFE KFFFGDRELL EKVKVVSLPD EYKKLIDHPK DATA SEQUENCE KPFEMLLQSP VGCGVKYLGP SESLIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 4 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 4 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 5 C N 1.149 120.435 119.300 -0.023 0.000 2.608 5 C HA 0.334 4.794 4.460 -0.000 0.000 0.407 5 C C 0.174 175.167 174.990 0.005 0.000 1.322 5 C CA 0.093 59.103 59.018 -0.015 0.000 1.778 5 C CB -0.712 27.022 27.740 -0.010 0.000 2.654 5 C HN 0.326 nan 8.230 nan 0.000 0.622 6 V N 6.496 126.421 119.914 0.018 0.000 2.495 6 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 6 V C 0.275 176.401 176.094 0.054 0.000 1.031 6 V CA -0.188 62.145 62.300 0.055 0.000 0.871 6 V CB 2.030 33.904 31.823 0.084 0.000 0.988 6 V HN 1.015 nan 8.190 nan 0.000 0.432 7 T N 3.878 118.469 114.554 0.062 0.000 2.841 7 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 7 T C -0.710 173.998 174.700 0.013 0.000 1.000 7 T CA -0.428 61.690 62.100 0.029 0.000 0.977 7 T CB 1.845 70.725 68.868 0.019 0.000 0.979 7 T HN 0.396 nan 8.240 nan 0.000 0.446 8 V N 3.071 122.957 119.914 -0.047 0.000 2.925 8 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 8 V C -0.691 175.333 176.094 -0.117 0.000 1.104 8 V CA -1.094 61.113 62.300 -0.155 0.000 0.954 8 V CB 2.283 33.946 31.823 -0.268 0.000 1.022 8 V HN 1.000 nan 8.190 nan 0.000 0.427 9 E N 3.042 123.165 120.200 -0.128 0.000 2.238 9 E HA 0.889 5.239 4.350 -0.000 0.000 0.267 9 E C -0.813 175.731 176.600 -0.093 0.000 0.887 9 E CA -0.906 55.446 56.400 -0.080 0.000 0.769 9 E CB 2.549 32.221 29.700 -0.045 0.000 1.187 9 E HN 0.819 nan 8.360 nan 0.000 0.416 10 A N 3.109 125.900 122.820 -0.048 0.000 2.435 10 A HA 0.704 5.024 4.320 -0.000 0.000 0.304 10 A C -2.684 174.921 177.584 0.035 0.000 1.064 10 A CA -1.749 50.268 52.037 -0.033 0.000 0.727 10 A CB 1.583 20.554 19.000 -0.048 0.000 1.284 10 A HN 0.614 nan 8.150 nan 0.000 0.415 11 P HA 0.498 nan 4.420 nan 0.000 0.282 11 P C -0.096 177.276 177.300 0.121 0.000 1.259 11 P CA -0.389 62.772 63.100 0.102 0.000 0.826 11 P CB 0.894 32.636 31.700 0.071 0.000 1.064 12 I N -0.370 120.314 120.570 0.191 0.000 3.138 12 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 12 I C 0.031 176.197 176.117 0.082 0.000 1.148 12 I CA -0.480 60.890 61.300 0.117 0.000 1.315 12 I CB 0.027 38.096 38.000 0.115 0.000 1.426 12 I HN 0.411 nan 8.210 nan 0.000 0.615 13 N N 1.841 120.560 118.700 0.032 0.000 2.357 13 N HA 0.628 5.368 4.740 -0.000 0.000 0.284 13 N C -1.464 174.006 175.510 -0.067 0.000 1.236 13 N CA -0.901 52.159 53.050 0.016 0.000 0.774 13 N CB 2.133 40.639 38.487 0.033 0.000 1.534 13 N HN 0.781 nan 8.380 nan 0.000 0.478 14 I N 0.933 121.457 120.570 -0.077 0.000 2.418 14 I HA 0.702 4.872 4.170 -0.000 0.000 0.287 14 I C -0.676 175.433 176.117 -0.012 0.000 1.008 14 I CA -0.833 60.329 61.300 -0.230 0.000 1.104 14 I CB 1.168 38.854 38.000 -0.525 0.000 1.264 14 I HN 0.862 nan 8.210 nan 0.000 0.438 15 A N 6.535 129.326 122.820 -0.048 0.000 2.409 15 A HA 0.416 4.736 4.320 -0.000 0.000 0.262 15 A C 0.224 177.818 177.584 0.018 0.000 1.113 15 A CA -0.147 51.863 52.037 -0.046 0.000 0.790 15 A CB -0.256 18.751 19.000 0.012 0.000 1.046 15 A HN 0.799 nan 8.150 nan 0.000 0.496 16 F N 1.376 121.368 119.950 0.069 0.000 2.678 16 F HA 0.464 4.991 4.527 -0.000 0.000 0.291 16 F C 0.182 175.966 175.800 -0.028 0.000 1.123 16 F CA -0.384 57.608 58.000 -0.012 0.000 1.395 16 F CB -0.108 38.761 39.000 -0.219 0.000 1.121 16 F HN 0.228 nan 8.300 nan 0.000 0.592 17 I N 3.233 123.590 120.570 -0.356 0.000 2.330 17 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 17 I C -0.382 175.717 176.117 -0.032 0.000 1.001 17 I CA -0.944 60.300 61.300 -0.094 0.000 1.193 17 I CB 1.010 38.998 38.000 -0.019 0.000 1.345 17 I HN -0.133 nan 8.210 nan 0.000 0.461 18 K N 5.391 125.812 120.400 0.035 0.000 2.218 18 K HA 0.183 4.503 4.320 -0.000 0.000 0.276 18 K C -0.690 176.026 176.600 0.193 0.000 1.022 18 K CA -0.547 55.800 56.287 0.100 0.000 0.946 18 K CB 1.089 33.628 32.500 0.066 0.000 1.000 18 K HN 0.377 nan 8.250 nan 0.000 0.468 19 Y N 2.618 122.998 120.300 0.133 0.000 2.383 19 Y HA 0.257 4.807 4.550 -0.000 0.000 0.344 19 Y C -1.097 175.003 175.900 0.334 0.000 0.986 19 Y CA -1.138 57.059 58.100 0.161 0.000 1.175 19 Y CB 0.603 39.208 38.460 0.242 0.000 1.152 19 Y HN 0.565 nan 8.280 nan 0.000 0.511 20 W N 7.660 128.823 121.300 -0.229 0.000 2.525 20 W HA 0.467 5.127 4.660 -0.000 0.000 0.294 20 W C -1.103 175.296 176.519 -0.200 0.000 1.044 20 W CA -0.388 56.768 57.345 -0.315 0.000 1.169 20 W CB 1.203 30.583 29.460 -0.133 0.000 1.042 20 W HN 1.037 nan 8.180 nan 0.000 0.316 21 G N 3.511 112.052 108.800 -0.432 0.000 2.957 21 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.636 21 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.636 21 G C -1.728 173.128 174.900 -0.073 0.000 1.401 21 G CA -1.152 43.800 45.100 -0.246 0.000 0.941 21 G HN 0.205 nan 8.290 nan 0.000 0.610 22 K N 1.583 121.942 120.400 -0.070 0.000 2.182 22 K HA 0.582 4.902 4.320 -0.000 0.000 0.262 22 K C 0.948 177.524 176.600 -0.039 0.000 0.957 22 K CA -0.967 55.319 56.287 -0.003 0.000 0.842 22 K CB 2.119 34.630 32.500 0.019 0.000 1.099 22 K HN 0.801 nan 8.250 nan 0.000 0.438 23 R N 0.609 121.085 120.500 -0.039 0.000 2.583 23 R HA 0.163 4.503 4.340 -0.000 0.000 0.268 23 R C -0.194 176.085 176.300 -0.036 0.000 1.101 23 R CA -0.734 55.340 56.100 -0.044 0.000 1.180 23 R CB 0.376 30.643 30.300 -0.054 0.000 1.128 23 R HN 0.497 nan 8.270 nan 0.000 0.568 24 E N 0.005 120.185 120.200 -0.033 0.000 2.452 24 E HA 0.125 4.475 4.350 -0.000 0.000 0.261 24 E C 0.669 177.254 176.600 -0.026 0.000 0.987 24 E CA 1.447 57.830 56.400 -0.028 0.000 0.926 24 E CB 0.264 29.949 29.700 -0.025 0.000 0.934 24 E HN 0.795 nan 8.360 nan 0.000 0.452 25 G N 2.669 111.455 108.800 -0.023 0.000 2.179 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 25 G C 0.718 175.606 174.900 -0.020 0.000 0.977 25 G CA 0.377 45.465 45.100 -0.021 0.000 0.641 25 G HN 0.987 nan 8.290 nan 0.000 0.533 26 G N -0.591 108.198 108.800 -0.019 0.000 3.324 26 G HA2 0.464 4.424 3.960 -0.000 0.000 0.251 26 G HA3 0.464 4.424 3.960 -0.000 0.000 0.251 26 G C 0.902 175.801 174.900 -0.000 0.000 1.072 26 G CA 0.839 45.934 45.100 -0.009 0.000 0.787 26 G HN 0.503 nan 8.290 nan 0.000 0.537 27 E N 0.043 120.236 120.200 -0.011 0.000 2.371 27 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 27 E C 1.857 178.448 176.600 -0.015 0.000 1.012 27 E CA 0.851 57.244 56.400 -0.013 0.000 0.860 27 E CB 0.301 29.986 29.700 -0.024 0.000 0.811 27 E HN 0.277 nan 8.360 nan 0.000 0.502 28 T N 0.632 115.175 114.554 -0.019 0.000 3.046 28 T HA 0.126 4.476 4.350 -0.000 0.000 0.242 28 T C 1.808 176.486 174.700 -0.037 0.000 1.018 28 T CA 0.048 62.131 62.100 -0.028 0.000 1.131 28 T CB 0.186 69.038 68.868 -0.027 0.000 0.904 28 T HN 0.014 nan 8.240 nan 0.000 0.459 29 L N 1.497 122.701 121.223 -0.032 0.000 2.478 29 L HA 0.171 4.511 4.340 -0.000 0.000 0.223 29 L C -0.187 176.674 176.870 -0.015 0.000 1.140 29 L CA 0.095 54.909 54.840 -0.043 0.000 0.842 29 L CB -0.196 41.839 42.059 -0.041 0.000 0.953 29 L HN 0.220 nan 8.230 nan 0.000 0.452 30 I N 0.499 121.080 120.570 0.018 0.000 6.793 30 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 30 I C -0.666 175.552 176.117 0.168 0.000 1.828 30 I CA 0.871 62.225 61.300 0.091 0.000 2.046 30 I CB -2.287 35.742 38.000 0.049 0.000 3.541 30 I HN 0.107 nan 8.210 nan 0.000 0.172 31 L N 4.979 126.255 121.223 0.088 0.000 2.305 31 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 31 L C -1.910 174.923 176.870 -0.062 0.000 1.013 31 L CA -1.520 53.337 54.840 0.027 0.000 0.819 31 L CB 2.065 44.121 42.059 -0.006 0.000 1.227 31 L HN 0.066 nan 8.230 nan 0.000 0.417 32 P HA 0.189 nan 4.420 nan 0.000 0.281 32 P C 0.417 177.592 177.300 -0.208 0.000 1.264 32 P CA -0.519 62.406 63.100 -0.290 0.000 0.824 32 P CB 1.317 32.491 31.700 -0.876 0.000 1.092 33 T N -2.764 111.720 114.554 -0.117 0.000 3.055 33 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 33 T C 0.730 175.364 174.700 -0.110 0.000 1.111 33 T CA 0.361 62.407 62.100 -0.091 0.000 1.118 33 T CB -0.645 68.194 68.868 -0.048 0.000 0.909 33 T HN 0.641 nan 8.240 nan 0.000 0.501 34 N N -0.014 118.593 118.700 -0.155 0.000 2.708 34 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 34 N C -2.214 173.143 175.510 -0.255 0.000 1.373 34 N CA -0.719 52.239 53.050 -0.153 0.000 0.843 34 N CB 1.146 39.591 38.487 -0.070 0.000 1.503 34 N HN -0.152 nan 8.380 nan 0.000 0.504 35 D N 0.594 120.867 120.400 -0.212 0.000 2.378 35 D HA 0.300 4.940 4.640 -0.000 0.000 0.238 35 D C 0.254 176.470 176.300 -0.140 0.000 1.180 35 D CA 0.570 54.434 54.000 -0.227 0.000 0.895 35 D CB 0.733 41.430 40.800 -0.171 0.000 1.192 35 D HN 0.619 nan 8.370 nan 0.000 0.438 36 S N -0.108 115.539 115.700 -0.088 0.000 2.704 36 S HA 0.790 5.259 4.470 -0.000 0.000 0.296 36 S C -1.176 173.437 174.600 0.022 0.000 1.138 36 S CA -0.923 57.289 58.200 0.021 0.000 0.875 36 S CB 1.814 65.098 63.200 0.140 0.000 1.151 36 S HN 0.282 nan 8.310 nan 0.000 0.500 37 F N 1.594 121.388 119.950 -0.260 0.000 2.630 37 F HA 0.659 5.185 4.527 -0.000 0.000 0.325 37 F C -0.638 174.682 175.800 -0.799 0.000 1.184 37 F CA -0.513 57.216 58.000 -0.452 0.000 1.011 37 F CB 1.879 40.522 39.000 -0.594 0.000 1.268 37 F HN 1.049 nan 8.300 nan 0.000 0.480 38 S N 4.947 120.678 115.700 0.052 0.000 2.627 38 S HA 0.841 5.311 4.470 -0.000 0.000 0.283 38 S C -1.013 173.762 174.600 0.291 0.000 1.127 38 S CA -0.881 57.350 58.200 0.051 0.000 0.863 38 S CB 2.266 65.508 63.200 0.069 0.000 1.121 38 S HN 0.434 nan 8.310 nan 0.000 0.479 39 I N 1.773 122.463 120.570 0.200 0.000 2.359 39 I HA 0.310 4.480 4.170 -0.000 0.000 0.294 39 I C -0.050 176.065 176.117 -0.003 0.000 0.987 39 I CA -0.503 60.752 61.300 -0.076 0.000 1.225 39 I CB 1.856 39.724 38.000 -0.219 0.000 1.366 39 I HN 0.618 nan 8.210 nan 0.000 0.466 40 T N 7.040 121.583 114.554 -0.017 0.000 2.832 40 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 40 T C 0.222 174.937 174.700 0.025 0.000 0.968 40 T CA -0.321 61.799 62.100 0.034 0.000 1.107 40 T CB 0.524 69.431 68.868 0.065 0.000 0.916 40 T HN 0.267 nan 8.240 nan 0.000 0.517 41 L N 1.923 123.182 121.223 0.059 0.000 2.431 41 L HA 0.482 4.822 4.340 -0.000 0.000 0.260 41 L C 1.157 178.063 176.870 0.059 0.000 1.098 41 L CA -0.927 53.955 54.840 0.070 0.000 0.800 41 L CB 1.080 43.214 42.059 0.125 0.000 1.210 41 L HN 0.611 nan 8.230 nan 0.000 0.465 42 S N 0.223 115.948 115.700 0.042 0.000 2.584 42 S HA 0.256 4.726 4.470 -0.000 0.000 0.270 42 S C 0.723 175.342 174.600 0.030 0.000 1.346 42 S CA 0.090 58.305 58.200 0.025 0.000 1.018 42 S CB 1.378 64.580 63.200 0.003 0.000 0.899 42 S HN 0.674 nan 8.310 nan 0.000 0.542 43 A N 2.350 125.177 122.820 0.012 0.000 2.275 43 A HA 0.379 4.699 4.320 -0.000 0.000 0.212 43 A C 0.678 178.235 177.584 -0.045 0.000 1.201 43 A CA 0.203 52.243 52.037 0.004 0.000 0.843 43 A CB -0.594 18.407 19.000 0.001 0.000 0.873 43 A HN 1.115 nan 8.150 nan 0.000 0.492 44 S N -0.801 114.860 115.700 -0.064 0.000 2.532 44 S HA 0.591 5.061 4.470 -0.000 0.000 0.299 44 S C -2.034 172.463 174.600 -0.171 0.000 1.105 44 S CA -1.123 57.004 58.200 -0.122 0.000 1.018 44 S CB 2.223 65.376 63.200 -0.078 0.000 1.021 44 S HN 0.089 nan 8.310 nan 0.000 0.483 45 P HA 0.253 nan 4.420 nan 0.000 0.230 45 P C -0.564 176.403 177.300 -0.555 0.000 1.168 45 P CA 0.323 63.114 63.100 -0.516 0.000 0.793 45 P CB -0.004 31.195 31.700 -0.836 0.000 0.851 46 F N 2.031 121.795 119.950 -0.309 0.000 2.450 46 F HA 0.618 5.145 4.527 -0.000 0.000 0.332 46 F C 1.273 176.711 175.800 -0.604 0.000 1.093 46 F CA -0.973 56.621 58.000 -0.676 0.000 1.003 46 F CB 1.251 39.582 39.000 -1.115 0.000 1.151 46 F HN -0.119 nan 8.300 nan 0.000 0.474 47 R N 0.057 120.301 120.500 -0.427 0.000 2.752 47 R HA 0.487 4.827 4.340 -0.000 0.000 0.277 47 R C -2.015 174.349 176.300 0.107 0.000 1.024 47 R CA -0.711 55.375 56.100 -0.023 0.000 0.866 47 R CB 0.886 31.182 30.300 -0.007 0.000 1.278 47 R HN 0.465 nan 8.270 nan 0.000 0.473 48 S N 0.167 115.966 115.700 0.165 0.000 2.475 48 S HA 0.538 5.008 4.470 -0.000 0.000 0.298 48 S C -0.944 173.672 174.600 0.027 0.000 1.119 48 S CA -0.721 57.543 58.200 0.107 0.000 1.085 48 S CB 1.152 64.406 63.200 0.090 0.000 1.028 48 S HN 0.422 nan 8.310 nan 0.000 0.489 49 K N 2.008 122.411 120.400 0.006 0.000 2.397 49 K HA 0.575 4.895 4.320 -0.000 0.000 0.253 49 K C -1.462 175.126 176.600 -0.021 0.000 0.932 49 K CA -0.372 55.906 56.287 -0.015 0.000 0.795 49 K CB 1.525 34.018 32.500 -0.012 0.000 1.159 49 K HN 0.577 nan 8.250 nan 0.000 0.424 50 T N 1.551 116.087 114.554 -0.029 0.000 2.916 50 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 50 T C -1.220 173.473 174.700 -0.013 0.000 1.031 50 T CA -0.578 61.507 62.100 -0.025 0.000 0.993 50 T CB 1.696 70.544 68.868 -0.034 0.000 1.045 50 T HN 0.445 nan 8.240 nan 0.000 0.454 51 S N 1.788 117.485 115.700 -0.005 0.000 2.503 51 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 51 S C -0.312 174.293 174.600 0.009 0.000 1.087 51 S CA -0.799 57.404 58.200 0.004 0.000 1.042 51 S CB 1.503 64.704 63.200 0.002 0.000 1.043 51 S HN 0.756 nan 8.310 nan 0.000 0.489 52 V N 0.524 120.447 119.914 0.015 0.000 2.789 52 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 52 V C -0.977 175.110 176.094 -0.011 0.000 1.073 52 V CA -0.706 61.602 62.300 0.014 0.000 0.921 52 V CB 1.875 33.723 31.823 0.041 0.000 1.009 52 V HN 0.930 nan 8.190 nan 0.000 0.426 53 E N 3.463 123.647 120.200 -0.028 0.000 2.263 53 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 53 E C -1.670 174.877 176.600 -0.088 0.000 0.884 53 E CA -0.838 55.530 56.400 -0.054 0.000 0.766 53 E CB 2.207 31.887 29.700 -0.033 0.000 1.196 53 E HN 0.899 nan 8.360 nan 0.000 0.416 54 L N 4.354 125.488 121.223 -0.148 0.000 2.292 54 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 54 L C 0.111 176.915 176.870 -0.109 0.000 1.065 54 L CA -0.688 54.039 54.840 -0.189 0.000 0.806 54 L CB 0.777 42.638 42.059 -0.331 0.000 1.175 54 L HN 0.413 nan 8.230 nan 0.000 0.431 55 R N 1.993 122.448 120.500 -0.074 0.000 2.621 55 R HA 0.256 4.596 4.340 -0.000 0.000 0.284 55 R C -0.525 175.758 176.300 -0.029 0.000 0.998 55 R CA -0.684 55.391 56.100 -0.043 0.000 0.895 55 R CB 2.209 32.494 30.300 -0.025 0.000 1.195 55 R HN 0.548 nan 8.270 nan 0.000 0.450 56 D N 0.487 120.874 120.400 -0.023 0.000 2.366 56 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 56 D C 0.466 176.762 176.300 -0.006 0.000 1.022 56 D CA 0.706 54.699 54.000 -0.012 0.000 0.868 56 D CB 0.560 41.352 40.800 -0.012 0.000 0.953 56 D HN 0.531 nan 8.370 nan 0.000 0.514 57 D N 1.057 121.452 120.400 -0.007 0.000 2.336 57 D HA 0.001 4.641 4.640 -0.000 0.000 0.228 57 D C 1.000 177.299 176.300 -0.001 0.000 1.120 57 D CA -0.175 53.823 54.000 -0.004 0.000 0.839 57 D CB -0.182 40.614 40.800 -0.005 0.000 0.932 57 D HN 0.328 nan 8.370 nan 0.000 0.509 58 I N -3.481 117.090 120.570 0.001 0.000 2.740 58 I HA 0.460 4.630 4.170 -0.000 0.000 0.303 58 I C 0.252 176.375 176.117 0.010 0.000 1.044 58 I CA -1.046 60.257 61.300 0.005 0.000 1.064 58 I CB 2.268 40.271 38.000 0.005 0.000 1.249 58 I HN -0.415 nan 8.210 nan 0.000 0.433 59 E N 1.881 122.088 120.200 0.011 0.000 2.076 59 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 59 E C 0.478 177.088 176.600 0.018 0.000 0.979 59 E CA 1.426 57.834 56.400 0.013 0.000 0.807 59 E CB -0.014 29.693 29.700 0.011 0.000 0.761 59 E HN 0.883 nan 8.360 nan 0.000 0.454 60 T N -1.532 113.033 114.554 0.019 0.000 2.883 60 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 60 T C -0.751 173.967 174.700 0.031 0.000 1.117 60 T CA -1.178 60.937 62.100 0.025 0.000 1.006 60 T CB 1.581 70.463 68.868 0.022 0.000 1.191 60 T HN -0.275 nan 8.240 nan 0.000 0.508 61 D N 2.426 122.851 120.400 0.041 0.000 2.533 61 D HA 0.299 4.939 4.640 -0.000 0.000 0.236 61 D C 0.480 176.803 176.300 0.038 0.000 1.137 61 D CA 0.761 54.791 54.000 0.050 0.000 0.867 61 D CB 0.889 41.727 40.800 0.062 0.000 1.170 61 D HN 0.820 nan 8.370 nan 0.000 0.474 62 T N -0.321 114.254 114.554 0.034 0.000 2.876 62 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 62 T C -0.925 173.789 174.700 0.023 0.000 1.014 62 T CA -1.005 61.109 62.100 0.024 0.000 0.986 62 T CB 1.515 70.393 68.868 0.017 0.000 1.021 62 T HN 0.162 nan 8.240 nan 0.000 0.458 63 L N 2.003 123.236 121.223 0.017 0.000 2.436 63 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 63 L C -0.718 176.153 176.870 0.001 0.000 0.974 63 L CA -0.701 54.145 54.840 0.009 0.000 0.826 63 L CB 2.069 44.135 42.059 0.012 0.000 1.291 63 L HN 0.940 nan 8.230 nan 0.000 0.406 64 R N 4.411 124.908 120.500 -0.006 0.000 2.513 64 R HA 0.685 5.025 4.340 -0.000 0.000 0.301 64 R C -2.022 174.266 176.300 -0.019 0.000 0.968 64 R CA -0.812 55.283 56.100 -0.009 0.000 0.872 64 R CB 1.593 31.890 30.300 -0.005 0.000 1.177 64 R HN 0.657 nan 8.270 nan 0.000 0.444 65 L N 5.333 126.543 121.223 -0.022 0.000 2.319 65 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 65 L C -0.572 176.287 176.870 -0.019 0.000 1.005 65 L CA -0.071 54.750 54.840 -0.031 0.000 0.828 65 L CB 1.180 43.212 42.059 -0.046 0.000 1.227 65 L HN 0.798 nan 8.230 nan 0.000 0.415 66 N N 4.521 123.211 118.700 -0.015 0.000 2.727 66 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 66 N C 0.981 176.488 175.510 -0.006 0.000 1.048 66 N CA 1.267 54.312 53.050 -0.008 0.000 0.714 66 N CB -0.956 37.528 38.487 -0.007 0.000 0.959 66 N HN 1.228 nan 8.380 nan 0.000 0.544 67 G N -2.503 106.294 108.800 -0.005 0.000 2.258 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.233 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.233 67 G C 0.181 175.079 174.900 -0.002 0.000 1.006 67 G CA 0.507 45.605 45.100 -0.003 0.000 0.620 67 G HN 0.470 nan 8.290 nan 0.000 0.511 68 T N 1.465 116.017 114.554 -0.004 0.000 2.767 68 T HA 0.519 4.869 4.350 -0.000 0.000 0.288 68 T C 0.039 174.737 174.700 -0.003 0.000 0.963 68 T CA -0.234 61.865 62.100 -0.002 0.000 1.019 68 T CB 2.023 70.889 68.868 -0.002 0.000 0.923 68 T HN 0.397 nan 8.240 nan 0.000 0.468 69 E N 2.328 122.528 120.200 0.000 0.000 2.415 69 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 69 E C -0.691 175.911 176.600 0.003 0.000 0.995 69 E CA -0.191 56.211 56.400 0.002 0.000 0.915 69 E CB 0.486 30.188 29.700 0.004 0.000 0.951 69 E HN 0.303 nan 8.360 nan 0.000 0.449 70 V N 4.208 124.125 119.914 0.004 0.000 2.483 70 V HA 0.079 4.199 4.120 -0.000 0.000 0.295 70 V C -0.071 176.032 176.094 0.014 0.000 1.035 70 V CA -0.802 61.503 62.300 0.008 0.000 0.896 70 V CB 1.669 33.496 31.823 0.006 0.000 0.986 70 V HN 0.686 nan 8.190 nan 0.000 0.447 71 D N 3.498 123.907 120.400 0.016 0.000 2.359 71 D HA 0.116 4.756 4.640 -0.000 0.000 0.250 71 D C 0.962 177.277 176.300 0.024 0.000 1.264 71 D CA 0.145 54.156 54.000 0.018 0.000 0.911 71 D CB 1.501 42.311 40.800 0.016 0.000 1.056 71 D HN 0.248 nan 8.370 nan 0.000 0.499 72 V N 4.304 124.234 119.914 0.026 0.000 2.392 72 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 72 V C 2.455 178.568 176.094 0.031 0.000 1.059 72 V CA 2.165 64.486 62.300 0.034 0.000 1.051 72 V CB -0.599 31.246 31.823 0.037 0.000 0.658 72 V HN 0.737 nan 8.190 nan 0.000 0.455 73 G N -0.210 108.605 108.800 0.025 0.000 2.479 73 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 73 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 73 G C 1.311 176.223 174.900 0.020 0.000 1.115 73 G CA 0.521 45.634 45.100 0.021 0.000 0.757 73 G HN 0.553 nan 8.290 nan 0.000 0.560 74 K N 0.248 120.661 120.400 0.021 0.000 2.514 74 K HA 0.164 4.484 4.320 -0.000 0.000 0.207 74 K C -0.363 176.253 176.600 0.027 0.000 1.035 74 K CA 0.011 56.310 56.287 0.021 0.000 1.113 74 K CB 0.849 33.360 32.500 0.018 0.000 0.846 74 K HN 0.018 nan 8.250 nan 0.000 0.491 75 T N 2.516 117.090 114.554 0.034 0.000 3.327 75 T HA 0.136 4.486 4.350 -0.000 0.000 0.373 75 T C -2.114 172.614 174.700 0.046 0.000 1.589 75 T CA -1.382 60.748 62.100 0.049 0.000 1.497 75 T CB 1.197 70.104 68.868 0.065 0.000 1.032 75 T HN -0.047 nan 8.240 nan 0.000 0.640 76 P HA -0.132 nan 4.420 nan 0.000 0.217 76 P C 1.625 178.928 177.300 0.004 0.000 1.148 76 P CA 0.952 64.059 63.100 0.013 0.000 0.828 76 P CB 0.342 32.044 31.700 0.002 0.000 0.783 77 R N -0.317 120.184 120.500 0.001 0.000 2.075 77 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 77 R C 2.322 178.623 176.300 0.001 0.000 1.126 77 R CA 0.863 56.928 56.100 -0.057 0.000 0.963 77 R CB -1.657 28.544 30.300 -0.164 0.000 0.858 77 R HN 0.183 nan 8.270 nan 0.000 0.435 78 V N 1.753 121.731 119.914 0.107 0.000 2.358 78 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 78 V C 2.422 178.556 176.094 0.067 0.000 1.047 78 V CA 1.623 64.005 62.300 0.135 0.000 1.035 78 V CB -0.490 31.423 31.823 0.150 0.000 0.658 78 V HN 0.350 nan 8.190 nan 0.000 0.452 79 Q N -0.361 119.466 119.800 0.045 0.000 2.135 79 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 79 Q C 2.519 178.527 176.000 0.014 0.000 0.981 79 Q CA 1.874 57.693 55.803 0.027 0.000 0.856 79 Q CB -0.358 28.392 28.738 0.021 0.000 0.902 79 Q HN 0.612 nan 8.270 nan 0.000 0.425 80 S N 0.331 116.034 115.700 0.004 0.000 2.356 80 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 80 S C 1.955 176.557 174.600 0.003 0.000 1.032 80 S CA 1.064 59.259 58.200 -0.008 0.000 1.005 80 S CB -0.048 63.131 63.200 -0.036 0.000 0.867 80 S HN 0.277 nan 8.310 nan 0.000 0.449 81 M N 0.613 120.217 119.600 0.006 0.000 2.086 81 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 81 M C 2.129 178.432 176.300 0.004 0.000 1.067 81 M CA 1.452 56.765 55.300 0.022 0.000 1.116 81 M CB -0.526 32.099 32.600 0.042 0.000 1.348 81 M HN 0.327 nan 8.290 nan 0.000 0.407 82 L N -0.124 121.093 121.223 -0.009 0.000 2.083 82 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 82 L C 2.358 179.171 176.870 -0.096 0.000 1.083 82 L CA 1.025 55.824 54.840 -0.067 0.000 0.752 82 L CB -0.665 41.386 42.059 -0.013 0.000 0.899 82 L HN 0.337 nan 8.230 nan 0.000 0.433 83 L N -0.961 120.242 121.223 -0.033 0.000 1.989 83 L HA -0.308 4.032 4.340 -0.000 0.000 0.211 83 L C 2.758 179.614 176.870 -0.022 0.000 1.071 83 L CA 1.619 56.445 54.840 -0.023 0.000 0.749 83 L CB -0.863 41.200 42.059 0.008 0.000 0.890 83 L HN 0.406 nan 8.230 nan 0.000 0.431 84 H N -0.234 118.782 119.070 -0.090 0.000 2.389 84 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 84 H C 2.257 177.511 175.328 -0.124 0.000 1.081 84 H CA 1.449 57.445 56.048 -0.087 0.000 1.345 84 H CB 0.322 30.043 29.762 -0.069 0.000 1.393 84 H HN 0.173 nan 8.280 nan 0.000 0.520 85 L N 1.413 122.494 121.223 -0.236 0.000 2.017 85 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 85 L C 2.661 179.260 176.870 -0.452 0.000 1.073 85 L CA 1.478 56.086 54.840 -0.387 0.000 0.745 85 L CB -0.447 41.351 42.059 -0.435 0.000 0.894 85 L HN 0.110 nan 8.230 nan 0.000 0.432 86 R N -0.883 119.381 120.500 -0.393 0.000 2.092 86 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 86 R C 2.278 178.471 176.300 -0.179 0.000 1.119 86 R CA 1.361 57.283 56.100 -0.297 0.000 0.970 86 R CB -0.519 29.669 30.300 -0.187 0.000 0.864 86 R HN 0.606 nan 8.270 nan 0.000 0.440 87 S N -0.121 115.481 115.700 -0.165 0.000 2.595 87 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 87 S C 1.232 175.744 174.600 -0.146 0.000 0.974 87 S CA 1.153 59.282 58.200 -0.118 0.000 0.942 87 S CB -0.020 63.137 63.200 -0.072 0.000 0.766 87 S HN 0.375 nan 8.310 nan 0.000 0.536 88 T N -1.187 113.240 114.554 -0.212 0.000 3.516 88 T HA 0.470 4.820 4.350 -0.000 0.000 0.300 88 T C 0.029 174.649 174.700 -0.133 0.000 0.995 88 T CA -0.209 61.779 62.100 -0.185 0.000 0.982 88 T CB -0.929 67.766 68.868 -0.289 0.000 1.199 88 T HN 0.640 nan 8.240 nan 0.000 0.481 89 C N -0.748 118.496 119.300 -0.095 0.000 2.889 89 C HA 0.897 5.357 4.460 -0.000 0.000 0.307 89 C C -2.834 172.171 174.990 0.024 0.000 1.251 89 C CA -2.538 56.470 59.018 -0.017 0.000 1.593 89 C CB 1.079 28.826 27.740 0.011 0.000 2.104 89 C HN 0.216 nan 8.230 nan 0.000 0.476 90 P HA 0.072 nan 4.420 nan 0.000 0.259 90 P C 0.389 177.725 177.300 0.059 0.000 1.163 90 P CA 0.875 64.004 63.100 0.048 0.000 0.760 90 P CB 0.273 32.004 31.700 0.052 0.000 0.762 91 E N 1.614 121.836 120.200 0.036 0.000 2.338 91 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 91 E C 1.297 177.921 176.600 0.041 0.000 1.007 91 E CA 0.956 57.377 56.400 0.035 0.000 0.849 91 E CB -0.007 29.705 29.700 0.020 0.000 0.774 91 E HN 0.534 nan 8.360 nan 0.000 0.506 92 E N 0.142 120.363 120.200 0.036 0.000 2.051 92 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 92 E C 1.721 178.343 176.600 0.037 0.000 0.991 92 E CA 1.001 57.417 56.400 0.027 0.000 0.799 92 E CB 0.013 29.722 29.700 0.015 0.000 0.748 92 E HN 0.258 nan 8.360 nan 0.000 0.449 93 L N 0.447 121.709 121.223 0.065 0.000 2.307 93 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 93 L C 2.361 179.362 176.870 0.218 0.000 1.099 93 L CA 0.404 55.288 54.840 0.072 0.000 0.816 93 L CB -0.290 41.806 42.059 0.063 0.000 0.952 93 L HN 0.045 nan 8.230 nan 0.000 0.455 94 K N 1.885 122.422 120.400 0.228 0.000 2.173 94 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 94 K C 1.399 178.113 176.600 0.190 0.000 1.046 94 K CA 2.327 58.745 56.287 0.218 0.000 0.929 94 K CB -0.072 32.480 32.500 0.086 0.000 0.720 94 K HN 0.521 nan 8.250 nan 0.000 0.453 95 N N 0.069 118.844 118.700 0.125 0.000 2.373 95 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 95 N C -0.293 175.264 175.510 0.079 0.000 1.082 95 N CA 0.044 53.144 53.050 0.084 0.000 0.885 95 N CB 0.207 38.723 38.487 0.049 0.000 0.977 95 N HN -0.004 nan 8.380 nan 0.000 0.462 96 K N 1.010 121.459 120.400 0.082 0.000 2.258 96 K HA 0.141 4.461 4.320 -0.000 0.000 0.264 96 K C 0.042 176.685 176.600 0.072 0.000 1.007 96 K CA -0.222 56.084 56.287 0.030 0.000 0.941 96 K CB 0.656 33.120 32.500 -0.061 0.000 0.966 96 K HN 0.014 nan 8.250 nan 0.000 0.480 97 K N 1.208 121.632 120.400 0.040 0.000 2.098 97 K HA 0.301 4.621 4.320 -0.000 0.000 0.261 97 K C -0.347 176.276 176.600 0.038 0.000 0.987 97 K CA -0.672 55.651 56.287 0.060 0.000 0.916 97 K CB 1.651 34.175 32.500 0.039 0.000 1.039 97 K HN 0.270 nan 8.250 nan 0.000 0.455 98 V N 1.746 121.706 119.914 0.076 0.000 2.547 98 V HA 0.306 4.426 4.120 -0.000 0.000 0.299 98 V C -0.460 175.657 176.094 0.039 0.000 1.040 98 V CA -0.841 61.494 62.300 0.059 0.000 0.913 98 V CB 1.540 33.462 31.823 0.165 0.000 0.992 98 V HN 0.802 nan 8.190 nan 0.000 0.449 99 N N 5.898 124.607 118.700 0.016 0.000 2.479 99 N HA 0.473 5.213 4.740 -0.000 0.000 0.261 99 N C -1.323 174.196 175.510 0.015 0.000 0.979 99 N CA -0.517 52.541 53.050 0.013 0.000 0.930 99 N CB 1.057 39.544 38.487 -0.000 0.000 1.172 99 N HN 0.599 nan 8.380 nan 0.000 0.499 100 I N 3.443 124.025 120.570 0.020 0.000 2.362 100 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 100 I C -0.567 175.552 176.117 0.002 0.000 0.994 100 I CA -0.872 60.438 61.300 0.016 0.000 1.158 100 I CB 1.939 39.953 38.000 0.024 0.000 1.315 100 I HN 0.160 nan 8.210 nan 0.000 0.451 101 V N 5.224 125.136 119.914 -0.003 0.000 2.444 101 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 101 V C -0.235 175.850 176.094 -0.015 0.000 1.022 101 V CA -0.301 61.994 62.300 -0.009 0.000 0.850 101 V CB 1.703 33.523 31.823 -0.005 0.000 0.992 101 V HN 0.771 nan 8.190 nan 0.000 0.426 102 S N 4.041 119.727 115.700 -0.024 0.000 2.568 102 S HA 0.828 5.298 4.470 -0.000 0.000 0.293 102 S C -0.829 173.757 174.600 -0.022 0.000 1.089 102 S CA -0.904 57.277 58.200 -0.031 0.000 0.945 102 S CB 2.206 65.371 63.200 -0.059 0.000 1.077 102 S HN 0.920 nan 8.310 nan 0.000 0.485 103 E N 0.366 120.558 120.200 -0.013 0.000 2.412 103 E HA 0.590 4.940 4.350 -0.000 0.000 0.279 103 E C -1.682 174.930 176.600 0.020 0.000 0.984 103 E CA -1.102 55.297 56.400 -0.001 0.000 0.788 103 E CB 1.345 31.044 29.700 -0.001 0.000 1.277 103 E HN 0.594 nan 8.360 nan 0.000 0.455 104 N N -0.067 118.660 118.700 0.045 0.000 2.262 104 N HA 0.284 5.023 4.740 -0.000 0.000 0.295 104 N C -0.663 174.871 175.510 0.040 0.000 1.161 104 N CA -0.882 52.227 53.050 0.099 0.000 0.767 104 N CB 1.151 39.802 38.487 0.274 0.000 1.499 104 N HN 0.546 nan 8.380 nan 0.000 0.476 105 N N 0.030 118.694 118.700 -0.061 0.000 2.238 105 N HA 0.131 4.871 4.740 -0.000 0.000 0.222 105 N C -1.094 174.210 175.510 -0.344 0.000 1.133 105 N CA -0.419 52.566 53.050 -0.108 0.000 0.854 105 N CB -0.402 38.075 38.487 -0.016 0.000 1.041 105 N HN 0.437 nan 8.380 nan 0.000 0.510 106 F N 1.963 121.723 119.950 -0.317 0.000 2.541 106 F HA 0.270 4.797 4.527 -0.000 0.000 0.378 106 F C -1.450 174.039 175.800 -0.517 0.000 1.068 106 F CA -1.686 55.934 58.000 -0.633 0.000 1.199 106 F CB 0.006 38.778 39.000 -0.380 0.000 1.091 106 F HN -0.103 nan 8.300 nan 0.000 0.555 107 P HA -0.013 nan 4.420 nan 0.000 0.265 107 P C -0.344 176.869 177.300 -0.145 0.000 1.187 107 P CA -0.062 62.866 63.100 -0.286 0.000 0.766 107 P CB 0.246 31.760 31.700 -0.310 0.000 0.820 108 T N 0.333 114.839 114.554 -0.081 0.000 2.930 108 T HA 0.399 4.749 4.350 -0.000 0.000 0.306 108 T C 1.060 175.738 174.700 -0.038 0.000 1.045 108 T CA 0.154 62.226 62.100 -0.047 0.000 1.134 108 T CB 0.498 69.351 68.868 -0.025 0.000 0.961 108 T HN 0.647 nan 8.240 nan 0.000 0.545 109 A N 1.173 123.974 122.820 -0.031 0.000 3.737 109 A HA -0.134 4.185 4.320 -0.000 0.000 0.260 109 A C 1.782 179.348 177.584 -0.030 0.000 1.021 109 A CA 1.267 53.292 52.037 -0.019 0.000 1.356 109 A CB -2.308 16.691 19.000 -0.001 0.000 1.043 109 A HN 1.736 nan 8.150 nan 0.000 0.877 110 A N -0.603 122.182 122.820 -0.058 0.000 2.014 110 A HA 0.442 4.762 4.320 -0.000 0.000 0.218 110 A C 2.701 180.237 177.584 -0.081 0.000 1.163 110 A CA 1.927 53.918 52.037 -0.076 0.000 0.652 110 A CB -1.018 17.911 19.000 -0.118 0.000 0.808 110 A HN 2.735 nan 8.150 nan 0.000 0.449 111 G N -0.929 107.824 108.800 -0.080 0.000 2.273 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 111 G C 0.081 174.916 174.900 -0.109 0.000 1.047 111 G CA 0.468 45.519 45.100 -0.081 0.000 0.869 111 G HN 0.287 nan 8.290 nan 0.000 0.502 112 M N 0.267 119.769 119.600 -0.163 0.000 2.228 112 M HA 0.454 4.934 4.480 -0.000 0.000 0.351 112 M C 0.995 177.108 176.300 -0.312 0.000 1.233 112 M CA -0.161 55.001 55.300 -0.229 0.000 1.129 112 M CB 0.832 33.223 32.600 -0.348 0.000 1.604 112 M HN 0.646 nan 8.290 nan 0.000 0.457 113 A N 3.108 125.798 122.820 -0.216 0.000 2.785 113 A HA 0.269 4.589 4.320 -0.000 0.000 0.294 113 A C 1.095 178.488 177.584 -0.319 0.000 1.597 113 A CA -0.268 51.655 52.037 -0.190 0.000 1.283 113 A CB -0.654 18.297 19.000 -0.083 0.000 1.088 113 A HN 0.886 nan 8.150 nan 0.000 0.568 114 S N 1.045 116.498 115.700 -0.412 0.000 2.593 114 S HA -0.073 4.397 4.470 -0.000 0.000 0.217 114 S C 1.716 176.211 174.600 -0.175 0.000 0.966 114 S CA 0.559 58.490 58.200 -0.449 0.000 0.914 114 S CB -0.237 62.672 63.200 -0.485 0.000 0.776 114 S HN 1.083 nan 8.310 nan 0.000 0.523 115 S N 2.413 118.057 115.700 -0.093 0.000 2.387 115 S HA 0.134 4.604 4.470 -0.000 0.000 0.226 115 S C 2.092 176.759 174.600 0.112 0.000 1.026 115 S CA 0.533 58.746 58.200 0.022 0.000 0.972 115 S CB -0.775 62.505 63.200 0.134 0.000 0.814 115 S HN 0.637 nan 8.310 nan 0.000 0.477 116 A N 2.580 125.431 122.820 0.052 0.000 1.892 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 116 A C 2.586 180.188 177.584 0.030 0.000 1.188 116 A CA 2.547 54.610 52.037 0.043 0.000 0.631 116 A CB -1.466 17.535 19.000 0.003 0.000 0.822 116 A HN 0.886 nan 8.150 nan 0.000 0.447 117 S N -0.520 115.183 115.700 0.005 0.000 2.371 117 S HA 0.045 4.514 4.470 -0.000 0.000 0.224 117 S C 2.082 176.683 174.600 0.002 0.000 1.029 117 S CA 1.213 59.429 58.200 0.028 0.000 0.978 117 S CB -1.266 61.994 63.200 0.100 0.000 0.833 117 S HN 0.727 nan 8.310 nan 0.000 0.466 118 G N 0.580 109.356 108.800 -0.041 0.000 2.459 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 118 G C 1.233 176.030 174.900 -0.171 0.000 1.183 118 G CA 0.984 46.001 45.100 -0.139 0.000 0.776 118 G HN 0.558 nan 8.290 nan 0.000 0.552 119 Y N -0.333 119.945 120.300 -0.036 0.000 2.314 119 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 119 Y C 3.006 178.870 175.900 -0.058 0.000 1.129 119 Y CA 0.470 58.543 58.100 -0.045 0.000 1.201 119 Y CB -0.751 37.676 38.460 -0.055 0.000 0.999 119 Y HN 0.312 nan 8.280 nan 0.000 0.541 120 C N -0.341 119.001 119.300 0.069 0.000 2.446 120 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 120 C C 2.973 177.939 174.990 -0.041 0.000 1.275 120 C CA 1.131 60.144 59.018 -0.009 0.000 1.727 120 C CB -1.429 26.289 27.740 -0.037 0.000 2.010 120 C HN 0.573 nan 8.230 nan 0.000 0.486 121 A N 0.255 123.047 122.820 -0.047 0.000 1.865 121 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 121 A C 2.312 179.866 177.584 -0.050 0.000 1.191 121 A CA 2.173 54.165 52.037 -0.076 0.000 0.623 121 A CB -0.912 18.050 19.000 -0.063 0.000 0.826 121 A HN 0.716 nan 8.150 nan 0.000 0.444 122 M N -0.470 119.115 119.600 -0.024 0.000 2.080 122 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 122 M C 2.401 178.729 176.300 0.046 0.000 1.068 122 M CA 2.218 57.524 55.300 0.010 0.000 1.109 122 M CB -0.192 32.414 32.600 0.010 0.000 1.342 122 M HN 0.505 nan 8.290 nan 0.000 0.405 123 S N 0.074 115.803 115.700 0.050 0.000 2.359 123 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 123 S C 1.935 176.563 174.600 0.047 0.000 1.035 123 S CA 1.719 59.947 58.200 0.047 0.000 1.018 123 S CB -0.427 62.786 63.200 0.022 0.000 0.876 123 S HN 0.654 nan 8.310 nan 0.000 0.448 124 A N 1.359 124.186 122.820 0.012 0.000 1.898 124 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 124 A C 2.515 180.176 177.584 0.130 0.000 1.181 124 A CA 1.818 53.879 52.037 0.039 0.000 0.620 124 A CB -1.463 17.458 19.000 -0.133 0.000 0.819 124 A HN 0.812 nan 8.150 nan 0.000 0.442 125 A N -0.057 122.802 122.820 0.064 0.000 1.865 125 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 125 A C 2.195 179.864 177.584 0.141 0.000 1.191 125 A CA 1.607 53.708 52.037 0.105 0.000 0.623 125 A CB -0.739 18.291 19.000 0.050 0.000 0.826 125 A HN 0.468 nan 8.150 nan 0.000 0.444 126 L N -0.686 120.624 121.223 0.145 0.000 2.012 126 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 126 L C 2.550 179.583 176.870 0.272 0.000 1.073 126 L CA 1.456 56.435 54.840 0.232 0.000 0.748 126 L CB -0.510 41.662 42.059 0.189 0.000 0.891 126 L HN 0.398 nan 8.230 nan 0.000 0.431 127 I N -0.598 120.075 120.570 0.172 0.000 2.226 127 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 127 I C 2.839 179.045 176.117 0.148 0.000 1.100 127 I CA 1.253 62.638 61.300 0.141 0.000 1.374 127 I CB -0.257 37.798 38.000 0.092 0.000 1.057 127 I HN 0.244 nan 8.210 nan 0.000 0.413 128 R N 1.103 121.691 120.500 0.146 0.000 2.073 128 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 128 R C 2.400 178.743 176.300 0.072 0.000 1.120 128 R CA 1.377 57.530 56.100 0.089 0.000 0.967 128 R CB -0.245 30.109 30.300 0.090 0.000 0.862 128 R HN 0.306 nan 8.270 nan 0.000 0.436 129 A N 0.187 123.058 122.820 0.085 0.000 1.908 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 129 A C 1.705 179.235 177.584 -0.090 0.000 1.181 129 A CA 1.247 53.273 52.037 -0.017 0.000 0.627 129 A CB -0.623 18.349 19.000 -0.047 0.000 0.818 129 A HN 0.428 nan 8.150 nan 0.000 0.445 130 F N -0.418 119.535 119.950 0.005 0.000 2.797 130 F HA 0.174 4.701 4.527 -0.000 0.000 0.302 130 F C 0.624 176.417 175.800 -0.012 0.000 1.130 130 F CA 0.364 58.361 58.000 -0.005 0.000 1.387 130 F CB -0.084 38.911 39.000 -0.009 0.000 1.107 130 F HN 0.106 nan 8.300 nan 0.000 0.577 131 K N 0.919 121.395 120.400 0.126 0.000 3.311 131 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 131 K C 0.292 176.940 176.600 0.079 0.000 0.927 131 K CA 0.440 56.769 56.287 0.070 0.000 0.706 131 K CB -1.447 31.074 32.500 0.035 0.000 1.418 131 K HN 0.254 nan 8.250 nan 0.000 0.459 132 S N -0.174 115.580 115.700 0.090 0.000 2.646 132 S HA 0.336 4.805 4.470 -0.000 0.000 0.276 132 S C 1.406 176.013 174.600 0.012 0.000 1.222 132 S CA -0.004 58.219 58.200 0.039 0.000 1.014 132 S CB 1.310 64.515 63.200 0.009 0.000 0.991 132 S HN 0.368 nan 8.310 nan 0.000 0.533 133 T N -0.104 114.443 114.554 -0.012 0.000 3.086 133 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 133 T C 0.858 175.554 174.700 -0.008 0.000 1.074 133 T CA 0.242 62.338 62.100 -0.007 0.000 0.988 133 T CB -0.872 67.991 68.868 -0.008 0.000 0.988 133 T HN 0.730 nan 8.240 nan 0.000 0.530 134 T N 1.910 116.446 114.554 -0.030 0.000 2.795 134 T HA 0.118 4.468 4.350 -0.000 0.000 0.314 134 T C 0.143 174.861 174.700 0.031 0.000 1.069 134 T CA -0.792 61.303 62.100 -0.007 0.000 1.071 134 T CB 0.312 69.152 68.868 -0.047 0.000 0.988 134 T HN 0.314 nan 8.240 nan 0.000 0.543 135 N N 0.315 119.052 118.700 0.061 0.000 2.472 135 N HA 0.090 4.830 4.740 -0.000 0.000 0.277 135 N C 1.172 176.701 175.510 0.032 0.000 1.081 135 N CA -0.290 52.791 53.050 0.051 0.000 0.973 135 N CB 1.405 39.931 38.487 0.066 0.000 1.105 135 N HN 0.429 nan 8.380 nan 0.000 0.470 136 V N 3.056 122.971 119.914 0.002 0.000 2.295 136 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 136 V C 2.422 178.480 176.094 -0.060 0.000 1.049 136 V CA 1.881 64.165 62.300 -0.027 0.000 1.024 136 V CB -0.730 31.057 31.823 -0.059 0.000 0.648 136 V HN 0.764 nan 8.190 nan 0.000 0.447 137 S N -0.710 114.946 115.700 -0.074 0.000 2.368 137 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 137 S C 2.000 176.536 174.600 -0.107 0.000 1.030 137 S CA 1.933 60.081 58.200 -0.087 0.000 0.999 137 S CB -0.271 62.940 63.200 0.017 0.000 0.844 137 S HN 0.507 nan 8.310 nan 0.000 0.459 138 M N 0.132 119.702 119.600 -0.051 0.000 2.254 138 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 138 M C 2.143 178.399 176.300 -0.074 0.000 1.066 138 M CA 0.904 56.167 55.300 -0.062 0.000 1.123 138 M CB -0.383 32.212 32.600 -0.008 0.000 1.388 138 M HN 0.359 nan 8.290 nan 0.000 0.425 139 L N 0.773 121.988 121.223 -0.014 0.000 2.072 139 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 139 L C 2.598 179.441 176.870 -0.045 0.000 1.079 139 L CA 1.820 56.667 54.840 0.012 0.000 0.752 139 L CB -0.742 41.359 42.059 0.069 0.000 0.906 139 L HN 0.184 nan 8.230 nan 0.000 0.436 140 A N -0.452 122.328 122.820 -0.066 0.000 1.940 140 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 140 A C 2.517 179.990 177.584 -0.186 0.000 1.176 140 A CA 1.859 53.844 52.037 -0.087 0.000 0.631 140 A CB -0.705 18.240 19.000 -0.093 0.000 0.814 140 A HN 0.493 nan 8.150 nan 0.000 0.446 141 R N -0.325 120.027 120.500 -0.246 0.000 2.103 141 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 141 R C 1.948 178.101 176.300 -0.246 0.000 1.142 141 R CA 1.679 57.581 56.100 -0.330 0.000 0.960 141 R CB -0.455 29.657 30.300 -0.313 0.000 0.858 141 R HN 0.564 nan 8.270 nan 0.000 0.439 142 L N -0.647 120.460 121.223 -0.193 0.000 2.127 142 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 142 L C 2.453 179.171 176.870 -0.252 0.000 1.089 142 L CA 1.410 56.145 54.840 -0.176 0.000 0.757 142 L CB -0.574 41.403 42.059 -0.136 0.000 0.899 142 L HN 0.450 nan 8.230 nan 0.000 0.434 143 G N -1.931 106.645 108.800 -0.374 0.000 2.395 143 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.214 143 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.214 143 G C 0.524 174.826 174.900 -0.997 0.000 1.177 143 G CA 0.521 45.103 45.100 -0.863 0.000 0.794 143 G HN 0.258 nan 8.290 nan 0.000 0.532 144 S N -2.021 113.326 115.700 -0.589 0.000 2.543 144 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 144 S C 1.042 175.490 174.600 -0.253 0.000 1.152 144 S CA 0.304 58.319 58.200 -0.308 0.000 0.910 144 S CB 1.185 64.295 63.200 -0.150 0.000 1.105 144 S HN 0.386 nan 8.310 nan 0.000 0.465 145 G N 2.208 110.909 108.800 -0.165 0.000 2.459 145 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 145 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 145 G C 1.377 175.843 174.900 -0.724 0.000 1.183 145 G CA 1.391 46.174 45.100 -0.528 0.000 0.776 145 G HN 0.727 nan 8.290 nan 0.000 0.552 146 S N 1.090 116.666 115.700 -0.208 0.000 2.442 146 S HA 0.026 4.496 4.470 -0.000 0.000 0.236 146 S C 2.672 177.167 174.600 -0.176 0.000 1.007 146 S CA 0.995 59.125 58.200 -0.117 0.000 0.965 146 S CB -0.273 62.979 63.200 0.086 0.000 0.773 146 S HN 0.615 nan 8.310 nan 0.000 0.504 147 A N 1.073 123.789 122.820 -0.173 0.000 1.972 147 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 147 A C 2.478 179.943 177.584 -0.197 0.000 1.169 147 A CA 1.597 53.562 52.037 -0.120 0.000 0.635 147 A CB -1.416 17.563 19.000 -0.034 0.000 0.810 147 A HN 0.831 nan 8.150 nan 0.000 0.446 148 C N -0.837 118.236 119.300 -0.379 0.000 2.419 148 C HA 0.061 4.521 4.460 -0.000 0.000 0.283 148 C C 2.354 177.207 174.990 -0.228 0.000 1.373 148 C CA 0.774 59.563 59.018 -0.382 0.000 1.781 148 C CB -1.384 25.956 27.740 -0.667 0.000 1.886 148 C HN 0.564 nan 8.230 nan 0.000 0.520 149 R N 0.794 121.179 120.500 -0.191 0.000 2.276 149 R HA 0.100 4.440 4.340 -0.000 0.000 0.196 149 R C 2.055 178.387 176.300 0.054 0.000 0.961 149 R CA 0.746 56.840 56.100 -0.010 0.000 1.024 149 R CB -0.158 30.146 30.300 0.006 0.000 0.940 149 R HN 0.506 nan 8.270 nan 0.000 0.480 150 S N 0.742 116.436 115.700 -0.010 0.000 2.593 150 S HA 0.084 4.553 4.470 -0.000 0.000 0.217 150 S C 1.639 176.215 174.600 -0.040 0.000 0.966 150 S CA 0.332 58.533 58.200 0.002 0.000 0.914 150 S CB 0.515 63.709 63.200 -0.011 0.000 0.776 150 S HN 0.378 nan 8.310 nan 0.000 0.523 151 A N 0.481 123.243 122.820 -0.098 0.000 2.172 151 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 151 A C 0.303 177.547 177.584 -0.566 0.000 1.154 151 A CA 0.776 52.622 52.037 -0.318 0.000 0.701 151 A CB -0.202 18.557 19.000 -0.401 0.000 0.789 151 A HN 0.413 nan 8.150 nan 0.000 0.465 152 F N -2.256 117.707 119.950 0.023 0.000 2.603 152 F HA 0.600 5.127 4.527 -0.000 0.000 0.317 152 F C 0.879 176.713 175.800 0.057 0.000 1.066 152 F CA -0.782 57.248 58.000 0.049 0.000 0.941 152 F CB 1.215 40.256 39.000 0.067 0.000 1.291 152 F HN 0.030 nan 8.300 nan 0.000 0.472 153 G N -0.130 108.824 108.800 0.256 0.000 2.562 153 G HA2 0.511 4.471 3.960 -0.000 0.000 0.275 153 G HA3 0.511 4.471 3.960 -0.000 0.000 0.275 153 G C 0.272 175.293 174.900 0.201 0.000 1.196 153 G CA 0.099 45.305 45.100 0.176 0.000 0.908 153 G HN 1.280 nan 8.290 nan 0.000 0.524 154 G N -0.859 108.027 108.800 0.143 0.000 2.488 154 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.237 154 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.237 154 G C -0.408 174.560 174.900 0.114 0.000 1.209 154 G CA -0.081 45.123 45.100 0.174 0.000 0.929 154 G HN 0.847 nan 8.290 nan 0.000 0.578 155 F N 0.505 120.634 119.950 0.299 0.000 2.415 155 F HA 0.640 5.167 4.527 -0.000 0.000 0.348 155 F C 0.627 176.725 175.800 0.497 0.000 1.119 155 F CA -0.569 57.703 58.000 0.454 0.000 1.069 155 F CB 2.157 41.485 39.000 0.546 0.000 1.124 155 F HN 0.314 nan 8.300 nan 0.000 0.472 156 V N 5.319 125.595 119.914 0.604 0.000 2.638 156 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 156 V C -0.182 176.015 176.094 0.170 0.000 1.052 156 V CA -0.862 61.625 62.300 0.312 0.000 0.885 156 V CB 2.121 34.091 31.823 0.245 0.000 0.999 156 V HN 0.518 nan 8.190 nan 0.000 0.424 157 I N 3.927 124.428 120.570 -0.115 0.000 2.331 157 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 157 I C -0.727 175.377 176.117 -0.021 0.000 0.998 157 I CA -0.220 60.888 61.300 -0.319 0.000 1.267 157 I CB 1.082 38.758 38.000 -0.540 0.000 1.386 157 I HN 0.686 nan 8.210 nan 0.000 0.476 158 W N 8.177 129.373 121.300 -0.174 0.000 2.357 158 W HA 0.265 4.925 4.660 -0.000 0.000 0.317 158 W C -0.358 176.073 176.519 -0.147 0.000 1.101 158 W CA -1.121 56.144 57.345 -0.133 0.000 1.380 158 W CB 0.113 29.488 29.460 -0.142 0.000 1.266 158 W HN 0.428 nan 8.180 nan 0.000 0.419 159 N N 6.637 125.450 118.700 0.188 0.000 2.442 159 N HA -0.038 4.702 4.740 -0.000 0.000 0.265 159 N C 1.295 176.752 175.510 -0.087 0.000 1.138 159 N CA 0.059 53.105 53.050 -0.006 0.000 0.956 159 N CB 1.274 39.771 38.487 0.016 0.000 1.067 159 N HN 0.542 nan 8.380 nan 0.000 0.474 160 K N 1.741 121.992 120.400 -0.248 0.000 2.211 160 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 160 K C 0.975 177.489 176.600 -0.143 0.000 1.050 160 K CA 0.567 56.656 56.287 -0.330 0.000 0.945 160 K CB -0.093 32.219 32.500 -0.313 0.000 0.732 160 K HN 0.572 nan 8.250 nan 0.000 0.451 161 G N 1.985 110.738 108.800 -0.077 0.000 2.888 161 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.441 161 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.441 161 G C 0.061 174.932 174.900 -0.048 0.000 1.461 161 G CA 0.177 45.254 45.100 -0.038 0.000 0.897 161 G HN 0.595 nan 8.290 nan 0.000 0.547 162 E N -1.339 118.842 120.200 -0.031 0.000 2.571 162 E HA 0.171 4.521 4.350 -0.000 0.000 0.222 162 E C 0.462 177.049 176.600 -0.022 0.000 0.904 162 E CA -0.281 56.100 56.400 -0.031 0.000 1.157 162 E CB 0.455 30.138 29.700 -0.028 0.000 1.158 162 E HN 0.526 nan 8.360 nan 0.000 0.540 163 K N 3.007 123.398 120.400 -0.015 0.000 2.297 163 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 163 K C -1.776 174.816 176.600 -0.013 0.000 1.053 163 K CA -1.676 54.605 56.287 -0.011 0.000 0.940 163 K CB 1.172 33.669 32.500 -0.005 0.000 1.019 163 K HN -0.061 nan 8.250 nan 0.000 0.475 164 P HA -0.176 nan 4.420 nan 0.000 0.228 164 P C 0.221 177.511 177.300 -0.017 0.000 1.151 164 P CA 1.126 64.216 63.100 -0.016 0.000 0.770 164 P CB 0.160 31.851 31.700 -0.015 0.000 0.786 165 D N -1.278 119.114 120.400 -0.014 0.000 2.340 165 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 165 D C 1.501 177.783 176.300 -0.029 0.000 1.039 165 D CA 0.635 54.624 54.000 -0.019 0.000 0.866 165 D CB -0.933 39.862 40.800 -0.009 0.000 0.913 165 D HN 0.215 nan 8.370 nan 0.000 0.523 166 G N 0.279 109.067 108.800 -0.019 0.000 2.179 166 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 166 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 166 G C 1.197 176.094 174.900 -0.005 0.000 0.977 166 G CA 0.917 46.009 45.100 -0.014 0.000 0.641 166 G HN 0.669 nan 8.290 nan 0.000 0.533 167 S N 0.392 116.092 115.700 -0.001 0.000 2.474 167 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 167 S C 1.431 176.046 174.600 0.024 0.000 0.997 167 S CA 1.592 59.799 58.200 0.012 0.000 0.949 167 S CB -0.054 63.156 63.200 0.016 0.000 0.766 167 S HN 0.792 nan 8.310 nan 0.000 0.517 168 D N -0.332 120.082 120.400 0.023 0.000 2.462 168 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 168 D C -0.248 176.082 176.300 0.051 0.000 1.173 168 D CA -0.620 53.398 54.000 0.030 0.000 0.831 168 D CB -0.726 40.083 40.800 0.014 0.000 1.001 168 D HN 0.334 nan 8.370 nan 0.000 0.499 169 C N 1.299 120.644 119.300 0.076 0.000 2.203 169 C HA 0.749 5.209 4.460 -0.000 0.000 0.325 169 C C -0.349 174.773 174.990 0.221 0.000 1.156 169 C CA -0.255 58.860 59.018 0.162 0.000 1.597 169 C CB -1.219 26.617 27.740 0.160 0.000 2.148 169 C HN 0.218 nan 8.230 nan 0.000 0.472 170 V N 5.521 125.586 119.914 0.252 0.000 3.225 170 V HA 0.810 4.930 4.120 -0.000 0.000 0.293 170 V C -0.269 175.925 176.094 0.166 0.000 1.405 170 V CA 0.042 62.424 62.300 0.136 0.000 1.038 170 V CB 2.215 34.097 31.823 0.098 0.000 1.123 170 V HN 1.112 nan 8.190 nan 0.000 0.447 171 A N 2.608 125.482 122.820 0.089 0.000 2.316 171 A HA 0.904 5.224 4.320 -0.000 0.000 0.284 171 A C 0.115 177.712 177.584 0.021 0.000 1.115 171 A CA 0.320 52.422 52.037 0.107 0.000 0.812 171 A CB 0.814 19.904 19.000 0.151 0.000 1.064 171 A HN 1.551 nan 8.150 nan 0.000 0.489 172 T N -0.307 114.131 114.554 -0.195 0.000 2.900 172 T HA 0.529 4.879 4.350 -0.000 0.000 0.295 172 T C -0.560 173.828 174.700 -0.519 0.000 1.044 172 T CA -0.681 61.136 62.100 -0.472 0.000 0.995 172 T CB 1.358 70.100 68.868 -0.211 0.000 1.072 172 T HN 0.701 nan 8.240 nan 0.000 0.473 173 Q N 1.493 120.855 119.800 -0.731 0.000 2.293 173 Q HA 0.286 4.626 4.340 -0.000 0.000 0.263 173 Q C -0.257 175.715 176.000 -0.047 0.000 1.002 173 Q CA -0.626 54.995 55.803 -0.304 0.000 0.910 173 Q CB 0.489 29.082 28.738 -0.241 0.000 1.185 173 Q HN 0.741 nan 8.270 nan 0.000 0.401 174 F N 5.390 125.333 119.950 -0.013 0.000 2.094 174 F HA 0.031 4.558 4.527 -0.000 0.000 0.291 174 F C 0.340 176.154 175.800 0.023 0.000 1.109 174 F CA 1.001 59.019 58.000 0.030 0.000 1.221 174 F CB 0.308 39.427 39.000 0.199 0.000 1.014 174 F HN 0.393 nan 8.300 nan 0.000 0.473 175 V N -0.734 119.199 119.914 0.033 0.000 3.078 175 V HA 0.480 4.600 4.120 -0.000 0.000 0.311 175 V C -1.151 175.044 176.094 0.169 0.000 1.138 175 V CA -0.896 61.343 62.300 -0.102 0.000 1.007 175 V CB 1.357 32.957 31.823 -0.371 0.000 1.045 175 V HN 0.291 nan 8.190 nan 0.000 0.432 176 D N 1.521 122.003 120.400 0.136 0.000 2.433 176 D HA 0.184 4.824 4.640 -0.000 0.000 0.255 176 D C 1.041 177.497 176.300 0.260 0.000 1.226 176 D CA 0.127 54.242 54.000 0.192 0.000 1.015 176 D CB 0.494 41.376 40.800 0.137 0.000 1.091 176 D HN 0.768 nan 8.370 nan 0.000 0.527 177 E N -0.676 119.649 120.200 0.208 0.000 2.472 177 E HA -0.161 4.189 4.350 -0.000 0.000 0.200 177 E C 1.191 177.906 176.600 0.192 0.000 1.046 177 E CA 1.254 57.770 56.400 0.193 0.000 0.871 177 E CB -0.895 28.878 29.700 0.123 0.000 0.806 177 E HN 0.607 nan 8.360 nan 0.000 0.533 178 T N -2.642 112.021 114.554 0.182 0.000 3.081 178 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 178 T C 1.616 176.423 174.700 0.178 0.000 1.100 178 T CA 0.591 62.781 62.100 0.151 0.000 1.038 178 T CB -0.404 68.529 68.868 0.108 0.000 0.962 178 T HN 0.281 nan 8.240 nan 0.000 0.516 179 H N -0.131 119.028 119.070 0.149 0.000 2.326 179 H HA 0.079 4.635 4.556 -0.000 0.000 0.301 179 H C 0.177 175.615 175.328 0.183 0.000 1.081 179 H CA 1.526 57.644 56.048 0.116 0.000 1.334 179 H CB 0.036 29.854 29.762 0.094 0.000 1.385 179 H HN 0.462 nan 8.280 nan 0.000 0.504 180 W N 2.380 123.708 121.300 0.046 0.000 1.890 180 W HA 0.332 4.992 4.660 -0.000 0.000 0.293 180 W C -2.157 174.388 176.519 0.044 0.000 0.895 180 W CA -3.151 54.182 57.345 -0.021 0.000 1.968 180 W CB 0.846 30.342 29.460 0.059 0.000 2.198 180 W HN 0.170 nan 8.180 nan 0.000 0.401 181 P HA -0.207 nan 4.420 nan 0.000 0.221 181 P C 0.817 178.149 177.300 0.054 0.000 1.145 181 P CA 1.728 64.900 63.100 0.121 0.000 0.795 181 P CB 0.522 32.277 31.700 0.092 0.000 0.775 182 E N -0.153 120.093 120.200 0.076 0.000 2.204 182 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 182 E C 1.196 177.678 176.600 -0.197 0.000 0.989 182 E CA 0.113 56.500 56.400 -0.022 0.000 0.824 182 E CB -0.585 29.159 29.700 0.073 0.000 0.756 182 E HN 0.309 nan 8.360 nan 0.000 0.477 183 I N 1.738 122.060 120.570 -0.413 0.000 2.556 183 I HA -0.046 4.124 4.170 -0.000 0.000 0.284 183 I C -0.304 175.683 176.117 -0.216 0.000 1.114 183 I CA -0.058 60.942 61.300 -0.499 0.000 1.418 183 I CB 0.316 37.748 38.000 -0.947 0.000 1.394 183 I HN -0.019 nan 8.210 nan 0.000 0.552 184 Q N 6.138 125.862 119.800 -0.126 0.000 2.377 184 Q HA 0.530 4.870 4.340 -0.000 0.000 0.271 184 Q C -1.130 174.895 176.000 0.042 0.000 1.077 184 Q CA -0.769 55.000 55.803 -0.058 0.000 0.820 184 Q CB 2.462 31.150 28.738 -0.083 0.000 1.347 184 Q HN 0.400 nan 8.270 nan 0.000 0.444 185 V N 2.355 122.285 119.914 0.026 0.000 2.513 185 V HA 0.583 4.703 4.120 -0.000 0.000 0.299 185 V C -0.026 176.007 176.094 -0.101 0.000 1.035 185 V CA -0.484 61.846 62.300 0.050 0.000 0.889 185 V CB 1.633 33.547 31.823 0.152 0.000 0.988 185 V HN 0.692 nan 8.190 nan 0.000 0.440 186 M N 3.230 122.726 119.600 -0.173 0.000 2.690 186 M HA 0.605 5.085 4.480 -0.000 0.000 0.302 186 M C -1.098 174.985 176.300 -0.361 0.000 1.234 186 M CA -0.392 54.743 55.300 -0.274 0.000 0.853 186 M CB 2.396 34.812 32.600 -0.306 0.000 1.748 186 M HN 0.672 nan 8.290 nan 0.000 0.469 187 C N 1.679 120.698 119.300 -0.467 0.000 2.446 187 C HA 0.817 5.277 4.460 -0.000 0.000 0.329 187 C C -0.359 174.244 174.990 -0.646 0.000 1.166 187 C CA -0.406 58.163 59.018 -0.749 0.000 1.341 187 C CB 0.338 27.459 27.740 -1.031 0.000 1.970 187 C HN 0.891 nan 8.230 nan 0.000 0.452 188 A N 5.929 128.269 122.820 -0.799 0.000 2.316 188 A HA 0.588 4.908 4.320 -0.000 0.000 0.311 188 A C -0.218 176.907 177.584 -0.765 0.000 1.339 188 A CA -0.168 51.218 52.037 -1.085 0.000 0.960 188 A CB 0.165 18.174 19.000 -1.652 0.000 1.152 188 A HN 0.946 nan 8.150 nan 0.000 0.547 189 V N 4.728 124.345 119.914 -0.495 0.000 2.461 189 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 189 V C 0.200 176.211 176.094 -0.137 0.000 1.047 189 V CA 0.120 62.257 62.300 -0.272 0.000 0.955 189 V CB 0.643 32.375 31.823 -0.151 0.000 0.988 189 V HN 0.750 nan 8.190 nan 0.000 0.471 190 L N 3.580 124.747 121.223 -0.094 0.000 2.333 190 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 190 L C 0.165 177.049 176.870 0.024 0.000 1.014 190 L CA -0.970 53.872 54.840 0.004 0.000 0.820 190 L CB 1.995 44.051 42.059 -0.005 0.000 1.352 190 L HN 0.474 nan 8.230 nan 0.000 0.421 191 K N 0.848 121.284 120.400 0.060 0.000 2.484 191 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 191 K C 0.241 176.863 176.600 0.037 0.000 1.013 191 K CA 0.042 56.360 56.287 0.052 0.000 1.029 191 K CB 0.685 33.225 32.500 0.068 0.000 0.902 191 K HN 0.813 nan 8.250 nan 0.000 0.481 192 G N 2.177 110.995 108.800 0.031 0.000 2.614 192 G HA2 0.312 4.272 3.960 -0.000 0.000 0.239 192 G HA3 0.312 4.272 3.960 -0.000 0.000 0.239 192 G C -0.285 174.640 174.900 0.040 0.000 1.240 192 G CA -0.249 44.872 45.100 0.035 0.000 0.842 192 G HN 0.797 nan 8.290 nan 0.000 0.584 193 A N 0.511 123.360 122.820 0.048 0.000 2.280 193 A HA 0.526 4.846 4.320 -0.000 0.000 0.268 193 A C 0.743 178.357 177.584 0.050 0.000 1.111 193 A CA -0.326 51.736 52.037 0.043 0.000 0.814 193 A CB 0.186 19.206 19.000 0.034 0.000 1.093 193 A HN 0.802 nan 8.150 nan 0.000 0.498 194 Q N 0.296 120.119 119.800 0.039 0.000 2.304 194 Q HA 0.015 4.355 4.340 -0.000 0.000 0.315 194 Q C 0.154 176.184 176.000 0.050 0.000 1.075 194 Q CA 0.634 56.459 55.803 0.036 0.000 0.988 194 Q CB 0.221 28.973 28.738 0.024 0.000 1.146 194 Q HN 0.531 nan 8.270 nan 0.000 0.383 195 K N 3.141 123.573 120.400 0.053 0.000 2.511 195 K HA -0.098 4.222 4.320 -0.000 0.000 0.280 195 K C -0.607 176.035 176.600 0.070 0.000 1.008 195 K CA 0.380 56.711 56.287 0.072 0.000 1.050 195 K CB 0.475 33.009 32.500 0.057 0.000 0.889 195 K HN 0.634 nan 8.250 nan 0.000 0.484 196 D N 1.679 122.146 120.400 0.112 0.000 2.687 196 D HA 0.218 4.858 4.640 -0.000 0.000 0.264 196 D C -0.609 175.773 176.300 0.137 0.000 1.091 196 D CA -0.479 53.565 54.000 0.074 0.000 1.123 196 D CB 1.446 42.220 40.800 -0.043 0.000 1.407 196 D HN 0.311 nan 8.370 nan 0.000 0.591 197 V N 0.156 120.135 119.914 0.109 0.000 3.178 197 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 197 V C 0.720 176.949 176.094 0.226 0.000 1.107 197 V CA -0.508 61.869 62.300 0.129 0.000 1.195 197 V CB 0.021 31.898 31.823 0.090 0.000 0.993 197 V HN 0.577 nan 8.190 nan 0.000 0.493 198 S N 2.442 118.228 115.700 0.142 0.000 2.576 198 S HA 0.127 4.597 4.470 -0.000 0.000 0.272 198 S C 1.172 175.857 174.600 0.142 0.000 1.352 198 S CA 0.295 58.568 58.200 0.121 0.000 1.021 198 S CB 0.872 64.105 63.200 0.054 0.000 0.887 198 S HN 0.957 nan 8.310 nan 0.000 0.542 199 S N 1.596 117.360 115.700 0.107 0.000 2.370 199 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 199 S C 2.000 176.476 174.600 -0.207 0.000 1.033 199 S CA 1.751 59.985 58.200 0.058 0.000 1.011 199 S CB -0.921 62.330 63.200 0.085 0.000 0.852 199 S HN 0.878 nan 8.310 nan 0.000 0.457 200 T N 1.942 116.426 114.554 -0.117 0.000 2.684 200 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 200 T C 1.810 176.408 174.700 -0.170 0.000 1.036 200 T CA 1.264 63.277 62.100 -0.146 0.000 1.148 200 T CB -0.156 68.677 68.868 -0.059 0.000 0.863 200 T HN 0.395 nan 8.240 nan 0.000 0.436 201 K N 0.218 120.558 120.400 -0.100 0.000 2.076 201 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 201 K C 2.662 179.196 176.600 -0.110 0.000 1.051 201 K CA 0.809 57.046 56.287 -0.084 0.000 0.949 201 K CB -0.363 32.121 32.500 -0.027 0.000 0.726 201 K HN 0.327 nan 8.250 nan 0.000 0.443 202 G N 2.329 111.085 108.800 -0.074 0.000 2.440 202 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 202 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 202 G C 1.583 176.329 174.900 -0.255 0.000 1.154 202 G CA 1.311 46.406 45.100 -0.007 0.000 0.767 202 G HN 0.356 nan 8.290 nan 0.000 0.552 203 M N -0.833 118.263 119.600 -0.839 0.000 2.229 203 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 203 M C 2.233 178.161 176.300 -0.621 0.000 1.063 203 M CA 1.374 55.842 55.300 -1.386 0.000 1.114 203 M CB -0.242 31.227 32.600 -1.885 0.000 1.387 203 M HN -0.015 nan 8.290 nan 0.000 0.420 204 Q N 0.800 120.375 119.800 -0.375 0.000 2.172 204 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 204 Q C 2.068 177.992 176.000 -0.127 0.000 0.964 204 Q CA 1.556 57.235 55.803 -0.206 0.000 0.855 204 Q CB -0.475 28.175 28.738 -0.147 0.000 0.918 204 Q HN 0.660 nan 8.270 nan 0.000 0.444 205 Q N 0.397 120.135 119.800 -0.103 0.000 2.119 205 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 205 Q C 2.059 178.057 176.000 -0.003 0.000 0.972 205 Q CA 1.548 57.328 55.803 -0.038 0.000 0.847 205 Q CB -0.111 28.620 28.738 -0.012 0.000 0.903 205 Q HN 0.209 nan 8.270 nan 0.000 0.433 206 S N 0.156 115.870 115.700 0.023 0.000 2.356 206 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 206 S C 1.637 176.268 174.600 0.051 0.000 1.032 206 S CA 1.171 59.436 58.200 0.109 0.000 1.005 206 S CB -0.506 62.897 63.200 0.337 0.000 0.867 206 S HN 0.405 nan 8.310 nan 0.000 0.449 207 L N 2.177 123.391 121.223 -0.015 0.000 2.079 207 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 207 L C 2.159 179.021 176.870 -0.013 0.000 1.081 207 L CA 1.857 56.685 54.840 -0.020 0.000 0.752 207 L CB -0.538 41.481 42.059 -0.066 0.000 0.896 207 L HN 0.205 nan 8.230 nan 0.000 0.433 208 K N -1.706 118.682 120.400 -0.020 0.000 2.103 208 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 208 K C 1.547 178.146 176.600 -0.002 0.000 1.052 208 K CA 1.750 58.029 56.287 -0.015 0.000 0.945 208 K CB 0.027 32.515 32.500 -0.021 0.000 0.722 208 K HN 0.588 nan 8.250 nan 0.000 0.443 209 T N -3.475 111.084 114.554 0.008 0.000 2.966 209 T HA 0.114 4.464 4.350 -0.000 0.000 0.254 209 T C 0.603 175.315 174.700 0.020 0.000 0.961 209 T CA -0.326 61.781 62.100 0.011 0.000 0.915 209 T CB 0.313 69.187 68.868 0.010 0.000 1.186 209 T HN 0.033 nan 8.240 nan 0.000 0.505 210 S N 3.599 119.320 115.700 0.034 0.000 2.505 210 S HA 0.344 4.814 4.470 -0.000 0.000 0.276 210 S C -1.282 173.335 174.600 0.029 0.000 1.274 210 S CA -1.398 56.825 58.200 0.039 0.000 1.053 210 S CB 1.127 64.368 63.200 0.067 0.000 0.919 210 S HN 0.200 nan 8.310 nan 0.000 0.490 211 P HA -0.004 nan 4.420 nan 0.000 0.234 211 P C 0.884 178.193 177.300 0.016 0.000 1.167 211 P CA 0.694 63.802 63.100 0.014 0.000 0.763 211 P CB 0.036 31.741 31.700 0.009 0.000 0.835 212 L N -2.078 119.159 121.223 0.023 0.000 2.529 212 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 212 L C 2.503 179.391 176.870 0.030 0.000 1.113 212 L CA 0.267 55.121 54.840 0.023 0.000 0.861 212 L CB -0.726 41.347 42.059 0.022 0.000 1.012 212 L HN -0.125 nan 8.230 nan 0.000 0.461 213 M N 0.371 119.994 119.600 0.039 0.000 2.175 213 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 213 M C 2.235 178.550 176.300 0.024 0.000 1.063 213 M CA 1.542 56.869 55.300 0.044 0.000 1.119 213 M CB -0.771 31.862 32.600 0.054 0.000 1.377 213 M HN 0.218 nan 8.290 nan 0.000 0.415 214 K N 0.739 121.148 120.400 0.015 0.000 2.009 214 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 214 K C 2.153 178.756 176.600 0.005 0.000 1.049 214 K CA 1.668 57.959 56.287 0.006 0.000 0.929 214 K CB -0.081 32.421 32.500 0.003 0.000 0.714 214 K HN 0.168 nan 8.250 nan 0.000 0.440 215 K N 0.707 121.111 120.400 0.007 0.000 2.097 215 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 215 K C 2.330 178.934 176.600 0.007 0.000 1.050 215 K CA 1.212 57.502 56.287 0.005 0.000 0.938 215 K CB -0.097 32.406 32.500 0.006 0.000 0.718 215 K HN 0.101 nan 8.250 nan 0.000 0.442 216 R N 0.778 121.286 120.500 0.013 0.000 2.096 216 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 216 R C 2.133 178.439 176.300 0.010 0.000 1.139 216 R CA 1.920 58.030 56.100 0.016 0.000 0.952 216 R CB -0.297 30.021 30.300 0.031 0.000 0.854 216 R HN 0.222 nan 8.270 nan 0.000 0.436 217 I N -0.158 120.416 120.570 0.007 0.000 2.286 217 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 217 I C 2.559 178.668 176.117 -0.013 0.000 1.104 217 I CA 1.273 62.570 61.300 -0.006 0.000 1.397 217 I CB -0.173 37.821 38.000 -0.009 0.000 1.072 217 I HN 0.264 nan 8.210 nan 0.000 0.417 218 S N -0.369 115.325 115.700 -0.009 0.000 2.406 218 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 218 S C 1.878 176.472 174.600 -0.011 0.000 1.030 218 S CA 1.448 59.641 58.200 -0.012 0.000 0.958 218 S CB 0.110 63.304 63.200 -0.010 0.000 0.811 218 S HN 0.502 nan 8.310 nan 0.000 0.489 219 E N -1.034 119.163 120.200 -0.006 0.000 2.279 219 E HA 0.045 4.395 4.350 -0.000 0.000 0.199 219 E C 1.732 178.331 176.600 -0.002 0.000 0.893 219 E CA 0.764 57.161 56.400 -0.004 0.000 0.978 219 E CB -0.126 29.573 29.700 -0.002 0.000 0.964 219 E HN 0.438 nan 8.360 nan 0.000 0.486 220 T N 0.978 115.533 114.554 0.001 0.000 2.770 220 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 220 T C 1.936 176.640 174.700 0.005 0.000 1.039 220 T CA 1.313 63.416 62.100 0.004 0.000 1.142 220 T CB -0.131 68.741 68.868 0.007 0.000 0.868 220 T HN -0.015 nan 8.240 nan 0.000 0.435 221 V N 2.426 122.342 119.914 0.003 0.000 2.307 221 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 221 V C -0.514 175.579 176.094 -0.001 0.000 1.045 221 V CA 1.600 63.902 62.300 0.004 0.000 1.024 221 V CB -1.544 30.277 31.823 -0.004 0.000 0.651 221 V HN 0.340 nan 8.190 nan 0.000 0.449 222 P HA -0.184 nan 4.420 nan 0.000 0.216 222 P C 1.608 178.907 177.300 -0.002 0.000 1.153 222 P CA 1.535 64.627 63.100 -0.014 0.000 0.858 222 P CB 0.006 31.695 31.700 -0.018 0.000 0.789 223 E N -0.566 119.635 120.200 0.001 0.000 2.038 223 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 223 E C 2.173 178.782 176.600 0.014 0.000 1.000 223 E CA 1.122 57.525 56.400 0.006 0.000 0.803 223 E CB -0.281 29.421 29.700 0.004 0.000 0.750 223 E HN 0.238 nan 8.360 nan 0.000 0.448 224 R N -0.249 120.263 120.500 0.020 0.000 2.148 224 R HA 0.011 4.351 4.340 -0.000 0.000 0.223 224 R C 2.321 178.665 176.300 0.075 0.000 1.088 224 R CA 0.689 56.810 56.100 0.035 0.000 0.985 224 R CB -0.035 30.283 30.300 0.031 0.000 0.880 224 R HN 0.199 nan 8.270 nan 0.000 0.451 225 M N 0.838 120.483 119.600 0.075 0.000 2.117 225 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 225 M C 2.179 178.526 176.300 0.080 0.000 1.065 225 M CA 1.561 56.929 55.300 0.114 0.000 1.114 225 M CB -0.684 31.927 32.600 0.018 0.000 1.361 225 M HN 0.047 nan 8.290 nan 0.000 0.408 226 K N 0.786 121.206 120.400 0.034 0.000 2.032 226 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 226 K C 1.877 178.496 176.600 0.032 0.000 1.048 226 K CA 1.366 57.667 56.287 0.024 0.000 0.927 226 K CB -0.109 32.399 32.500 0.013 0.000 0.712 226 K HN 0.235 nan 8.250 nan 0.000 0.441 227 I N 0.779 121.367 120.570 0.030 0.000 2.252 227 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 227 I C 2.508 178.638 176.117 0.022 0.000 1.102 227 I CA 1.121 62.432 61.300 0.019 0.000 1.385 227 I CB -0.347 37.656 38.000 0.005 0.000 1.064 227 I HN 0.262 nan 8.210 nan 0.000 0.414 228 A N 0.168 123.014 122.820 0.042 0.000 1.877 228 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 228 A C 2.495 180.076 177.584 -0.005 0.000 1.186 228 A CA 2.126 54.179 52.037 0.026 0.000 0.620 228 A CB -0.799 18.256 19.000 0.091 0.000 0.822 228 A HN 0.361 nan 8.150 nan 0.000 0.443 229 S N -0.795 114.923 115.700 0.031 0.000 2.365 229 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 229 S C 2.136 176.802 174.600 0.110 0.000 1.039 229 S CA 1.587 59.730 58.200 -0.096 0.000 1.033 229 S CB -0.384 62.727 63.200 -0.149 0.000 0.887 229 S HN 0.639 nan 8.310 nan 0.000 0.447 230 R N 1.000 121.542 120.500 0.070 0.000 2.073 230 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 230 R C 2.419 178.725 176.300 0.010 0.000 1.134 230 R CA 1.377 57.510 56.100 0.055 0.000 0.952 230 R CB -0.498 29.821 30.300 0.030 0.000 0.850 230 R HN 0.396 nan 8.270 nan 0.000 0.433 231 A N 1.083 123.900 122.820 -0.006 0.000 1.877 231 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 231 A C 2.170 179.663 177.584 -0.153 0.000 1.186 231 A CA 1.384 53.398 52.037 -0.040 0.000 0.620 231 A CB -0.478 18.541 19.000 0.032 0.000 0.822 231 A HN 0.347 nan 8.150 nan 0.000 0.443 232 I N -0.699 119.798 120.570 -0.122 0.000 2.179 232 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 232 I C 2.517 178.518 176.117 -0.193 0.000 1.088 232 I CA 1.647 62.788 61.300 -0.265 0.000 1.357 232 I CB -0.288 37.534 38.000 -0.297 0.000 1.051 232 I HN 0.266 nan 8.210 nan 0.000 0.409 233 K N 0.692 121.087 120.400 -0.008 0.000 2.103 233 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 233 K C 2.026 178.599 176.600 -0.046 0.000 1.048 233 K CA 1.538 57.810 56.287 -0.026 0.000 0.930 233 K CB -0.167 32.330 32.500 -0.004 0.000 0.716 233 K HN 0.339 nan 8.250 nan 0.000 0.444 234 A N 0.586 123.315 122.820 -0.152 0.000 2.169 234 A HA -0.001 4.319 4.320 -0.000 0.000 0.212 234 A C 0.166 177.511 177.584 -0.398 0.000 1.153 234 A CA 0.214 52.130 52.037 -0.202 0.000 0.756 234 A CB -0.152 18.770 19.000 -0.130 0.000 0.813 234 A HN 0.346 nan 8.150 nan 0.000 0.471 235 R N -0.191 119.853 120.500 -0.761 0.000 3.336 235 R HA -0.162 4.178 4.340 -0.000 0.000 0.260 235 R C -0.927 174.972 176.300 -0.670 0.000 1.032 235 R CA 0.759 55.944 56.100 -1.525 0.000 0.693 235 R CB -2.004 27.459 30.300 -1.395 0.000 1.134 235 R HN 0.540 nan 8.270 nan 0.000 0.433 236 D N 0.137 120.339 120.400 -0.330 0.000 2.479 236 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 236 D C 0.544 177.031 176.300 0.312 0.000 1.131 236 D CA -0.617 53.407 54.000 0.040 0.000 0.916 236 D CB 0.216 41.012 40.800 -0.007 0.000 1.022 236 D HN 0.159 nan 8.370 nan 0.000 0.515 237 F N 3.868 124.058 119.950 0.399 0.000 2.102 237 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 237 F C 2.070 178.040 175.800 0.283 0.000 1.105 237 F CA 1.717 59.983 58.000 0.444 0.000 1.239 237 F CB -0.080 39.103 39.000 0.304 0.000 0.991 237 F HN 0.428 nan 8.300 nan 0.000 0.474 238 A N -0.563 122.413 122.820 0.259 0.000 1.908 238 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 238 A C 2.193 179.757 177.584 -0.034 0.000 1.181 238 A CA 2.455 54.555 52.037 0.104 0.000 0.627 238 A CB -1.442 17.643 19.000 0.141 0.000 0.818 238 A HN 0.454 nan 8.150 nan 0.000 0.445 239 T N -1.028 113.530 114.554 0.007 0.000 2.812 239 T HA -0.075 4.275 4.350 -0.000 0.000 0.264 239 T C 1.608 176.250 174.700 -0.096 0.000 1.042 239 T CA 1.356 63.438 62.100 -0.030 0.000 1.140 239 T CB -0.400 68.469 68.868 0.002 0.000 0.870 239 T HN 0.489 nan 8.240 nan 0.000 0.445 240 F N 2.584 122.400 119.950 -0.225 0.000 2.065 240 F HA -0.124 4.402 4.527 -0.000 0.000 0.298 240 F C 2.458 177.976 175.800 -0.471 0.000 1.112 240 F CA 1.279 59.062 58.000 -0.361 0.000 1.212 240 F CB -0.763 38.032 39.000 -0.343 0.000 0.975 240 F HN 0.145 nan 8.300 nan 0.000 0.476 241 A N 0.127 122.578 122.820 -0.615 0.000 1.883 241 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 241 A C 2.078 179.418 177.584 -0.407 0.000 1.186 241 A CA 2.097 53.776 52.037 -0.597 0.000 0.624 241 A CB -1.064 17.594 19.000 -0.570 0.000 0.822 241 A HN 0.603 nan 8.150 nan 0.000 0.444 242 E N -0.414 119.617 120.200 -0.283 0.000 2.077 242 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 242 E C 1.909 178.383 176.600 -0.210 0.000 0.989 242 E CA 1.169 57.453 56.400 -0.193 0.000 0.800 242 E CB -0.216 29.418 29.700 -0.110 0.000 0.746 242 E HN 0.538 nan 8.360 nan 0.000 0.452 243 I N 1.122 121.539 120.570 -0.255 0.000 2.179 243 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 243 I C 2.472 178.453 176.117 -0.226 0.000 1.088 243 I CA 1.292 62.467 61.300 -0.209 0.000 1.357 243 I CB -1.361 36.517 38.000 -0.204 0.000 1.051 243 I HN 0.067 nan 8.210 nan 0.000 0.409 244 A N 0.476 123.056 122.820 -0.401 0.000 1.908 244 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 244 A C 2.371 179.845 177.584 -0.183 0.000 1.181 244 A CA 1.751 53.625 52.037 -0.272 0.000 0.627 244 A CB -0.526 18.239 19.000 -0.391 0.000 0.818 244 A HN 0.385 nan 8.150 nan 0.000 0.445 245 M N -0.885 118.531 119.600 -0.306 0.000 2.200 245 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 245 M C 2.080 178.317 176.300 -0.104 0.000 1.066 245 M CA 0.975 56.032 55.300 -0.404 0.000 1.127 245 M CB -0.394 31.819 32.600 -0.645 0.000 1.379 245 M HN 0.355 nan 8.290 nan 0.000 0.420 246 L N -0.127 121.047 121.223 -0.082 0.000 2.017 246 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 246 L C 2.651 179.528 176.870 0.011 0.000 1.073 246 L CA 1.142 55.972 54.840 -0.017 0.000 0.745 246 L CB -0.643 41.398 42.059 -0.030 0.000 0.894 246 L HN 0.290 nan 8.230 nan 0.000 0.432 247 E N -0.477 119.722 120.200 -0.001 0.000 2.051 247 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 247 E C 2.332 178.960 176.600 0.047 0.000 0.991 247 E CA 1.498 57.911 56.400 0.020 0.000 0.799 247 E CB -0.246 29.468 29.700 0.023 0.000 0.748 247 E HN 0.304 nan 8.360 nan 0.000 0.449 248 S N 0.877 116.634 115.700 0.095 0.000 2.353 248 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 248 S C 1.521 176.223 174.600 0.170 0.000 1.035 248 S CA 1.718 60.034 58.200 0.192 0.000 1.025 248 S CB -0.191 63.246 63.200 0.395 0.000 0.902 248 S HN 0.128 nan 8.310 nan 0.000 0.440 249 D N 1.185 121.701 120.400 0.193 0.000 2.123 249 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 249 D C 1.695 178.025 176.300 0.050 0.000 0.992 249 D CA 1.301 55.381 54.000 0.134 0.000 0.833 249 D CB -0.680 40.203 40.800 0.139 0.000 0.954 249 D HN 0.415 nan 8.370 nan 0.000 0.455 250 D N -0.190 120.229 120.400 0.032 0.000 2.144 250 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 250 D C 2.096 178.370 176.300 -0.043 0.000 0.984 250 D CA 0.239 54.239 54.000 0.000 0.000 0.834 250 D CB -0.278 40.525 40.800 0.004 0.000 0.955 250 D HN 0.129 nan 8.370 nan 0.000 0.465 251 L N 0.885 122.062 121.223 -0.075 0.000 2.093 251 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 251 L C 2.009 178.755 176.870 -0.207 0.000 1.085 251 L CA 1.664 56.374 54.840 -0.216 0.000 0.755 251 L CB -0.496 41.399 42.059 -0.273 0.000 0.904 251 L HN -0.023 nan 8.230 nan 0.000 0.435 252 Q N -0.705 119.035 119.800 -0.100 0.000 2.079 252 Q HA -0.246 4.094 4.340 -0.000 0.000 0.200 252 Q C 2.182 178.150 176.000 -0.053 0.000 0.974 252 Q CA 1.820 57.580 55.803 -0.072 0.000 0.840 252 Q CB -0.163 28.556 28.738 -0.032 0.000 0.898 252 Q HN 0.645 nan 8.270 nan 0.000 0.430 253 E N 0.709 120.887 120.200 -0.035 0.000 2.077 253 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 253 E C 1.929 178.514 176.600 -0.024 0.000 0.989 253 E CA 0.728 57.114 56.400 -0.024 0.000 0.800 253 E CB -0.004 29.689 29.700 -0.012 0.000 0.746 253 E HN 0.315 nan 8.360 nan 0.000 0.452 254 I N 0.492 121.041 120.570 -0.034 0.000 2.163 254 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 254 I C 2.555 178.681 176.117 0.017 0.000 1.085 254 I CA 0.893 62.192 61.300 -0.001 0.000 1.347 254 I CB -0.264 37.733 38.000 -0.005 0.000 1.044 254 I HN 0.340 nan 8.210 nan 0.000 0.408 255 C N 0.587 119.861 119.300 -0.043 0.000 2.429 255 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 255 C C 3.148 178.118 174.990 -0.033 0.000 1.262 255 C CA 0.893 59.894 59.018 -0.027 0.000 1.733 255 C CB -1.285 26.385 27.740 -0.117 0.000 2.010 255 C HN 0.609 nan 8.230 nan 0.000 0.483 256 A N 0.558 123.356 122.820 -0.037 0.000 2.019 256 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 256 A C 2.080 179.654 177.584 -0.016 0.000 1.164 256 A CA 2.230 54.249 52.037 -0.029 0.000 0.644 256 A CB -0.735 18.250 19.000 -0.025 0.000 0.805 256 A HN 0.696 nan 8.150 nan 0.000 0.449 257 T N -3.850 110.702 114.554 -0.003 0.000 3.092 257 T HA 0.219 4.569 4.350 -0.000 0.000 0.258 257 T C 0.502 175.212 174.700 0.017 0.000 1.031 257 T CA 0.334 62.437 62.100 0.004 0.000 0.925 257 T CB -0.291 68.580 68.868 0.006 0.000 1.036 257 T HN 0.135 nan 8.240 nan 0.000 0.544 258 T N 3.307 117.876 114.554 0.026 0.000 2.899 258 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 258 T C -0.216 174.493 174.700 0.015 0.000 1.033 258 T CA -0.290 61.832 62.100 0.037 0.000 1.084 258 T CB 0.794 69.703 68.868 0.068 0.000 0.979 258 T HN 0.415 nan 8.240 nan 0.000 0.532 259 E N 2.562 122.770 120.200 0.013 0.000 2.220 259 E HA 0.311 4.661 4.350 -0.000 0.000 0.256 259 E C -2.672 173.930 176.600 0.002 0.000 0.881 259 E CA -2.110 54.292 56.400 0.004 0.000 0.766 259 E CB 1.437 31.138 29.700 0.002 0.000 1.187 259 E HN 0.330 nan 8.360 nan 0.000 0.419 260 P HA -0.013 nan 4.420 nan 0.000 0.271 260 P C -0.351 176.942 177.300 -0.012 0.000 1.218 260 P CA -0.398 62.698 63.100 -0.007 0.000 0.780 260 P CB 0.611 32.306 31.700 -0.008 0.000 0.901 261 K N 2.533 122.922 120.400 -0.019 0.000 2.524 261 K HA 0.054 4.373 4.320 -0.000 0.000 0.279 261 K C -0.482 176.081 176.600 -0.062 0.000 0.993 261 K CA 0.369 56.637 56.287 -0.032 0.000 1.030 261 K CB -0.228 32.252 32.500 -0.032 0.000 0.891 261 K HN 0.384 nan 8.250 nan 0.000 0.488 262 I N 3.849 124.363 120.570 -0.093 0.000 2.378 262 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 262 I C -0.533 175.406 176.117 -0.297 0.000 0.992 262 I CA -0.646 60.527 61.300 -0.210 0.000 1.154 262 I CB 2.085 39.965 38.000 -0.199 0.000 1.315 262 I HN 0.595 nan 8.210 nan 0.000 0.448 263 T N 5.494 119.831 114.554 -0.361 0.000 2.809 263 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 263 T C -0.148 174.318 174.700 -0.390 0.000 0.992 263 T CA -0.269 61.659 62.100 -0.286 0.000 0.957 263 T CB 1.250 70.050 68.868 -0.113 0.000 0.942 263 T HN 0.326 nan 8.240 nan 0.000 0.439 264 Y N 0.779 121.046 120.300 -0.055 0.000 2.483 264 Y HA 0.538 5.088 4.550 -0.000 0.000 0.258 264 Y C 1.478 177.297 175.900 -0.135 0.000 1.083 264 Y CA -0.808 57.253 58.100 -0.065 0.000 1.283 264 Y CB 0.094 38.524 38.460 -0.050 0.000 1.178 264 Y HN 0.724 nan 8.280 nan 0.000 0.515 265 A N 1.126 123.871 122.820 -0.124 0.000 2.354 265 A HA 0.508 4.828 4.320 -0.000 0.000 0.269 265 A C 0.670 178.019 177.584 -0.392 0.000 1.109 265 A CA 0.158 51.936 52.037 -0.432 0.000 0.800 265 A CB -0.135 18.335 19.000 -0.883 0.000 1.045 265 A HN 0.282 nan 8.150 nan 0.000 0.489 266 T N -0.754 113.580 114.554 -0.367 0.000 2.923 266 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 266 T C 0.671 175.247 174.700 -0.205 0.000 0.995 266 T CA -0.482 61.507 62.100 -0.185 0.000 0.985 266 T CB 0.815 69.654 68.868 -0.048 0.000 1.114 266 T HN 0.513 nan 8.240 nan 0.000 0.548 267 E N 0.641 120.874 120.200 0.055 0.000 2.160 267 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 267 E C 1.647 178.326 176.600 0.132 0.000 0.991 267 E CA 1.284 57.799 56.400 0.193 0.000 0.810 267 E CB -0.353 29.487 29.700 0.232 0.000 0.742 267 E HN 0.633 nan 8.360 nan 0.000 0.466 268 D N 0.040 120.513 120.400 0.122 0.000 2.117 268 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 268 D C 2.029 178.329 176.300 -0.001 0.000 0.982 268 D CA 0.901 54.993 54.000 0.153 0.000 0.828 268 D CB -0.269 40.681 40.800 0.249 0.000 0.967 268 D HN 0.007 nan 8.370 nan 0.000 0.464 269 S N 0.397 116.021 115.700 -0.127 0.000 2.368 269 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 269 S C 1.966 176.368 174.600 -0.331 0.000 1.044 269 S CA 1.125 59.164 58.200 -0.269 0.000 1.062 269 S CB -0.554 62.247 63.200 -0.666 0.000 0.931 269 S HN 0.314 nan 8.310 nan 0.000 0.440 270 Y N 1.548 121.725 120.300 -0.204 0.000 2.293 270 Y HA 0.073 4.623 4.550 -0.000 0.000 0.291 270 Y C 2.629 178.440 175.900 -0.149 0.000 1.137 270 Y CA 0.042 58.018 58.100 -0.207 0.000 1.202 270 Y CB -1.114 37.256 38.460 -0.150 0.000 0.990 270 Y HN 0.261 nan 8.280 nan 0.000 0.537 271 A N -0.152 122.667 122.820 -0.002 0.000 1.902 271 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 271 A C 2.266 179.878 177.584 0.046 0.000 1.181 271 A CA 1.748 53.728 52.037 -0.095 0.000 0.623 271 A CB -0.609 18.027 19.000 -0.606 0.000 0.818 271 A HN 0.277 nan 8.150 nan 0.000 0.443 272 M N -0.535 119.093 119.600 0.047 0.000 2.159 272 M HA -0.070 4.409 4.480 -0.000 0.000 0.263 272 M C 2.159 178.455 176.300 -0.006 0.000 1.063 272 M CA 1.290 56.604 55.300 0.024 0.000 1.110 272 M CB -1.078 31.490 32.600 -0.053 0.000 1.374 272 M HN 0.445 nan 8.290 nan 0.000 0.411 273 I N -0.483 120.026 120.570 -0.103 0.000 2.179 273 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 273 I C 2.574 178.656 176.117 -0.059 0.000 1.088 273 I CA 1.219 62.333 61.300 -0.310 0.000 1.357 273 I CB -0.409 37.334 38.000 -0.427 0.000 1.051 273 I HN 0.308 nan 8.210 nan 0.000 0.409 274 R N 0.175 120.671 120.500 -0.006 0.000 2.091 274 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 274 R C 2.287 178.627 176.300 0.065 0.000 1.136 274 R CA 1.342 57.465 56.100 0.038 0.000 0.959 274 R CB -0.569 29.750 30.300 0.031 0.000 0.856 274 R HN 0.257 nan 8.270 nan 0.000 0.437 275 L N 0.716 121.974 121.223 0.058 0.000 2.027 275 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 275 L C 2.142 179.078 176.870 0.109 0.000 1.074 275 L CA 1.498 56.359 54.840 0.035 0.000 0.745 275 L CB -0.392 41.683 42.059 0.026 0.000 0.898 275 L HN -0.121 nan 8.230 nan 0.000 0.433 276 V N -0.050 119.958 119.914 0.157 0.000 2.287 276 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 276 V C 2.604 178.866 176.094 0.281 0.000 1.053 276 V CA 2.221 64.675 62.300 0.257 0.000 1.027 276 V CB -0.694 31.341 31.823 0.355 0.000 0.646 276 V HN 0.468 nan 8.190 nan 0.000 0.447 277 K N 0.221 120.770 120.400 0.248 0.000 2.026 277 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 277 K C 2.327 179.027 176.600 0.167 0.000 1.048 277 K CA 1.541 57.951 56.287 0.205 0.000 0.929 277 K CB -0.497 32.111 32.500 0.180 0.000 0.713 277 K HN 0.469 nan 8.250 nan 0.000 0.439 278 A N 0.797 123.712 122.820 0.158 0.000 1.940 278 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 278 A C 2.084 179.800 177.584 0.220 0.000 1.176 278 A CA 1.418 53.549 52.037 0.157 0.000 0.631 278 A CB -0.749 18.327 19.000 0.127 0.000 0.814 278 A HN 0.415 nan 8.150 nan 0.000 0.446 279 Y N 1.547 121.908 120.300 0.102 0.000 2.114 279 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 279 Y C 2.231 178.193 175.900 0.104 0.000 1.143 279 Y CA 1.964 60.126 58.100 0.103 0.000 1.135 279 Y CB -0.425 38.058 38.460 0.038 0.000 0.980 279 Y HN 0.332 nan 8.280 nan 0.000 0.499 280 N N 0.521 119.242 118.700 0.034 0.000 2.069 280 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 280 N C 2.030 177.528 175.510 -0.019 0.000 1.031 280 N CA 1.618 54.637 53.050 -0.052 0.000 0.852 280 N CB -0.904 37.624 38.487 0.068 0.000 1.018 280 N HN 0.511 nan 8.380 nan 0.000 0.423 281 A N 1.763 124.613 122.820 0.050 0.000 1.883 281 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 281 A C 2.208 179.827 177.584 0.059 0.000 1.186 281 A CA 1.401 53.473 52.037 0.059 0.000 0.624 281 A CB -0.359 18.688 19.000 0.079 0.000 0.822 281 A HN 0.079 nan 8.150 nan 0.000 0.444 282 K N -0.163 120.294 120.400 0.095 0.000 2.057 282 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 282 K C 1.848 178.534 176.600 0.143 0.000 1.049 282 K CA 1.217 57.590 56.287 0.144 0.000 0.931 282 K CB -0.228 32.447 32.500 0.290 0.000 0.714 282 K HN 0.374 nan 8.250 nan 0.000 0.440 283 K N -0.741 119.681 120.400 0.036 0.000 2.211 283 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 283 K C 1.212 177.813 176.600 0.001 0.000 1.050 283 K CA 0.989 57.262 56.287 -0.023 0.000 0.945 283 K CB -0.026 32.291 32.500 -0.306 0.000 0.732 283 K HN 0.424 nan 8.250 nan 0.000 0.451 284 G N 2.306 111.108 108.800 0.003 0.000 2.143 284 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 284 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 284 G C -0.002 174.909 174.900 0.017 0.000 0.981 284 G CA 0.650 45.761 45.100 0.018 0.000 0.665 284 G HN 0.486 nan 8.290 nan 0.000 0.528 285 R N -2.296 118.206 120.500 0.004 0.000 2.728 285 R HA 0.606 4.946 4.340 -0.000 0.000 0.274 285 R C -1.074 175.249 176.300 0.039 0.000 1.030 285 R CA -0.541 55.576 56.100 0.030 0.000 0.876 285 R CB 0.167 30.492 30.300 0.042 0.000 1.259 285 R HN 0.055 nan 8.270 nan 0.000 0.468 286 T N 1.414 116.026 114.554 0.097 0.000 2.992 286 T HA 0.330 4.680 4.350 -0.000 0.000 0.299 286 T C 0.750 175.616 174.700 0.277 0.000 1.027 286 T CA 0.171 62.360 62.100 0.149 0.000 1.001 286 T CB 0.987 69.927 68.868 0.120 0.000 1.005 286 T HN 0.616 nan 8.240 nan 0.000 0.599 287 A N 3.467 126.406 122.820 0.198 0.000 2.115 287 A HA 0.491 4.811 4.320 -0.000 0.000 0.211 287 A C 0.430 178.192 177.584 0.297 0.000 1.169 287 A CA 0.215 52.356 52.037 0.173 0.000 0.787 287 A CB 0.223 19.232 19.000 0.015 0.000 0.858 287 A HN 0.555 nan 8.150 nan 0.000 0.474 288 L N -1.091 120.363 121.223 0.384 0.000 2.431 288 L HA 0.783 5.123 4.340 -0.000 0.000 0.266 288 L C -0.720 176.336 176.870 0.309 0.000 0.978 288 L CA -0.460 54.600 54.840 0.366 0.000 0.822 288 L CB 1.821 44.086 42.059 0.343 0.000 1.310 288 L HN 0.165 nan 8.230 nan 0.000 0.409 289 A N 3.238 126.223 122.820 0.275 0.000 2.386 289 A HA 0.767 5.087 4.320 -0.000 0.000 0.311 289 A C -1.626 175.969 177.584 0.018 0.000 1.068 289 A CA -0.467 51.618 52.037 0.080 0.000 0.743 289 A CB 1.051 20.113 19.000 0.104 0.000 1.258 289 A HN 0.745 nan 8.150 nan 0.000 0.429 290 Y N -0.650 119.668 120.300 0.029 0.000 2.496 290 Y HA 0.881 5.431 4.550 -0.000 0.000 0.331 290 Y C 0.102 175.956 175.900 -0.077 0.000 1.140 290 Y CA -0.965 57.076 58.100 -0.098 0.000 1.166 290 Y CB 1.459 39.908 38.460 -0.017 0.000 1.249 290 Y HN 0.605 nan 8.280 nan 0.000 0.479 291 T N 2.340 116.884 114.554 -0.016 0.000 2.956 291 T HA 0.609 4.959 4.350 -0.000 0.000 0.312 291 T C -1.990 172.645 174.700 -0.108 0.000 1.151 291 T CA -0.625 61.532 62.100 0.096 0.000 1.024 291 T CB 0.364 69.301 68.868 0.116 0.000 1.140 291 T HN 0.492 nan 8.240 nan 0.000 0.473 292 F N 2.388 122.423 119.950 0.142 0.000 2.480 292 F HA 0.549 5.076 4.527 -0.000 0.000 0.329 292 F C 0.496 176.304 175.800 0.013 0.000 1.091 292 F CA -0.920 57.126 58.000 0.076 0.000 0.972 292 F CB 1.855 40.860 39.000 0.008 0.000 1.150 292 F HN 0.454 nan 8.300 nan 0.000 0.467 293 D N 2.146 122.638 120.400 0.154 0.000 2.749 293 D HA 0.507 5.147 4.640 -0.000 0.000 0.338 293 D C -0.043 176.219 176.300 -0.063 0.000 1.236 293 D CA 0.349 54.356 54.000 0.012 0.000 0.845 293 D CB 0.388 41.153 40.800 -0.058 0.000 1.080 293 D HN 0.736 nan 8.370 nan 0.000 0.497 294 A N 0.578 123.310 122.820 -0.145 0.000 3.009 294 A HA 0.209 4.529 4.320 -0.000 0.000 0.264 294 A C 0.782 177.992 177.584 -0.624 0.000 1.408 294 A CA 0.765 52.502 52.037 -0.499 0.000 0.789 294 A CB -1.612 17.147 19.000 -0.402 0.000 1.040 294 A HN 0.796 nan 8.150 nan 0.000 0.576 295 G N -3.647 105.047 108.800 -0.176 0.000 2.506 295 G HA2 0.732 4.692 3.960 -0.000 0.000 0.292 295 G HA3 0.732 4.692 3.960 -0.000 0.000 0.292 295 G C 0.413 175.380 174.900 0.112 0.000 1.425 295 G CA 0.762 45.834 45.100 -0.047 0.000 0.788 295 G HN 1.704 nan 8.290 nan 0.000 0.490 296 A N -0.445 122.427 122.820 0.086 0.000 2.132 296 A HA 0.272 4.592 4.320 -0.000 0.000 0.213 296 A C 0.928 178.616 177.584 0.173 0.000 1.154 296 A CA 0.320 52.413 52.037 0.094 0.000 0.753 296 A CB -0.335 18.678 19.000 0.022 0.000 0.826 296 A HN 0.473 nan 8.150 nan 0.000 0.469 297 N N 0.026 118.758 118.700 0.054 0.000 2.483 297 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 297 N C -0.603 174.697 175.510 -0.350 0.000 1.197 297 N CA 0.058 53.015 53.050 -0.155 0.000 0.927 297 N CB 0.544 38.881 38.487 -0.250 0.000 1.065 297 N HN 0.266 nan 8.380 nan 0.000 0.461 298 C N 5.264 124.206 119.300 -0.596 0.000 2.256 298 C HA 0.419 4.879 4.460 -0.000 0.000 0.333 298 C C -0.182 174.333 174.990 -0.792 0.000 1.183 298 C CA -0.827 57.593 59.018 -0.996 0.000 1.692 298 C CB -2.135 25.166 27.740 -0.733 0.000 2.274 298 C HN 0.472 nan 8.230 nan 0.000 0.509 299 F N 5.228 124.758 119.950 -0.700 0.000 2.389 299 F HA 0.605 5.132 4.527 -0.000 0.000 0.337 299 F C 0.494 175.917 175.800 -0.629 0.000 1.112 299 F CA 0.017 57.676 58.000 -0.569 0.000 1.192 299 F CB 0.725 39.430 39.000 -0.493 0.000 1.185 299 F HN 0.320 nan 8.300 nan 0.000 0.552 300 L N 3.052 123.994 121.223 -0.468 0.000 2.422 300 L HA 0.527 4.867 4.340 -0.000 0.000 0.264 300 L C -1.290 175.285 176.870 -0.493 0.000 0.984 300 L CA -0.666 53.927 54.840 -0.413 0.000 0.819 300 L CB 1.882 43.797 42.059 -0.241 0.000 1.330 300 L HN 0.337 nan 8.230 nan 0.000 0.410 301 F N 2.148 122.169 119.950 0.118 0.000 2.508 301 F HA 0.842 5.369 4.527 -0.000 0.000 0.325 301 F C -0.045 175.930 175.800 0.291 0.000 1.090 301 F CA -1.057 57.059 58.000 0.193 0.000 0.945 301 F CB 2.076 41.261 39.000 0.308 0.000 1.156 301 F HN 0.106 nan 8.300 nan 0.000 0.463 302 V N 3.696 123.794 119.914 0.307 0.000 3.167 302 V HA 0.475 4.595 4.120 -0.000 0.000 0.293 302 V C -1.392 174.522 176.094 -0.301 0.000 1.379 302 V CA -0.910 61.361 62.300 -0.049 0.000 1.019 302 V CB 2.377 34.193 31.823 -0.011 0.000 1.115 302 V HN 0.659 nan 8.190 nan 0.000 0.442 303 L N 4.131 125.001 121.223 -0.589 0.000 2.418 303 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 303 L C 1.568 178.322 176.870 -0.194 0.000 1.143 303 L CA -0.100 54.500 54.840 -0.400 0.000 0.809 303 L CB 0.632 42.452 42.059 -0.398 0.000 1.124 303 L HN 0.842 nan 8.230 nan 0.000 0.456 304 K N 1.371 121.696 120.400 -0.126 0.000 2.074 304 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 304 K C 1.763 178.346 176.600 -0.029 0.000 1.048 304 K CA 2.051 58.305 56.287 -0.056 0.000 0.926 304 K CB 0.042 32.523 32.500 -0.031 0.000 0.713 304 K HN 0.687 nan 8.250 nan 0.000 0.444 305 E N -0.047 120.133 120.200 -0.034 0.000 2.209 305 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 305 E C 0.810 177.407 176.600 -0.006 0.000 0.993 305 E CA 1.576 57.970 56.400 -0.011 0.000 0.819 305 E CB 0.126 29.821 29.700 -0.009 0.000 0.745 305 E HN 0.341 nan 8.360 nan 0.000 0.477 306 D N 0.068 120.445 120.400 -0.037 0.000 2.354 306 D HA -0.030 4.610 4.640 -0.000 0.000 0.209 306 D C 1.795 178.104 176.300 0.016 0.000 1.015 306 D CA 0.026 54.018 54.000 -0.013 0.000 0.867 306 D CB 0.117 40.880 40.800 -0.061 0.000 0.933 306 D HN 0.247 nan 8.370 nan 0.000 0.520 307 L N 1.034 122.262 121.223 0.008 0.000 2.017 307 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 307 L C -0.862 176.061 176.870 0.088 0.000 1.073 307 L CA 1.486 56.348 54.840 0.036 0.000 0.745 307 L CB -0.830 41.247 42.059 0.030 0.000 0.894 307 L HN -0.050 nan 8.230 nan 0.000 0.432 308 P HA -0.235 nan 4.420 nan 0.000 0.215 308 P C 1.232 178.596 177.300 0.107 0.000 1.157 308 P CA 1.646 64.821 63.100 0.125 0.000 0.874 308 P CB 0.002 31.762 31.700 0.100 0.000 0.790 309 E N -0.466 119.783 120.200 0.082 0.000 2.077 309 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 309 E C 1.957 178.540 176.600 -0.028 0.000 0.989 309 E CA 1.158 57.597 56.400 0.066 0.000 0.800 309 E CB -0.539 29.214 29.700 0.090 0.000 0.746 309 E HN 0.031 nan 8.360 nan 0.000 0.452 310 A N 0.567 123.355 122.820 -0.054 0.000 1.892 310 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 310 A C 2.416 179.940 177.584 -0.100 0.000 1.188 310 A CA 1.797 53.704 52.037 -0.216 0.000 0.631 310 A CB -0.846 18.108 19.000 -0.078 0.000 0.822 310 A HN 0.237 nan 8.150 nan 0.000 0.447 311 V N -0.218 119.725 119.914 0.049 0.000 2.343 311 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 311 V C 3.055 179.253 176.094 0.173 0.000 1.051 311 V CA 1.935 64.330 62.300 0.159 0.000 1.036 311 V CB -1.356 30.646 31.823 0.299 0.000 0.654 311 V HN 0.637 nan 8.190 nan 0.000 0.451 312 A N -0.181 122.727 122.820 0.146 0.000 1.908 312 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 312 A C 2.282 179.932 177.584 0.111 0.000 1.181 312 A CA 2.323 54.442 52.037 0.137 0.000 0.627 312 A CB -0.590 18.488 19.000 0.129 0.000 0.818 312 A HN 0.439 nan 8.150 nan 0.000 0.445 313 M N -0.101 119.529 119.600 0.050 0.000 2.080 313 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 313 M C 2.023 178.438 176.300 0.191 0.000 1.068 313 M CA 1.830 57.168 55.300 0.064 0.000 1.109 313 M CB -0.836 31.599 32.600 -0.275 0.000 1.342 313 M HN 0.451 nan 8.290 nan 0.000 0.405 314 L N -0.177 121.125 121.223 0.132 0.000 2.046 314 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 314 L C 2.532 179.547 176.870 0.242 0.000 1.077 314 L CA 0.984 55.979 54.840 0.257 0.000 0.747 314 L CB -0.693 41.535 42.059 0.280 0.000 0.896 314 L HN 0.316 nan 8.230 nan 0.000 0.432 315 M N -0.815 118.880 119.600 0.158 0.000 2.374 315 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 315 M C 2.024 178.326 176.300 0.003 0.000 1.067 315 M CA 1.261 56.599 55.300 0.063 0.000 1.103 315 M CB -0.864 31.785 32.600 0.082 0.000 1.402 315 M HN 0.212 nan 8.290 nan 0.000 0.444 316 E N -0.769 119.448 120.200 0.028 0.000 2.274 316 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 316 E C 1.499 177.906 176.600 -0.322 0.000 0.996 316 E CA 1.111 57.431 56.400 -0.133 0.000 0.840 316 E CB -0.169 29.436 29.700 -0.158 0.000 0.772 316 E HN 0.645 nan 8.360 nan 0.000 0.491 317 H N -1.943 117.094 119.070 -0.055 0.000 2.615 317 H HA 0.194 4.750 4.556 -0.000 0.000 0.275 317 H C 0.001 175.029 175.328 -0.501 0.000 0.981 317 H CA 0.283 56.207 56.048 -0.206 0.000 1.252 317 H CB 0.396 30.103 29.762 -0.092 0.000 1.447 317 H HN -0.062 nan 8.280 nan 0.000 0.498 318 F N 2.195 122.082 119.950 -0.105 0.000 2.584 318 F HA 0.306 4.833 4.527 -0.000 0.000 0.328 318 F C -2.552 172.991 175.800 -0.429 0.000 1.407 318 F CA -2.690 55.084 58.000 -0.377 0.000 1.145 318 F CB 1.071 39.523 39.000 -0.913 0.000 1.440 318 F HN -0.116 nan 8.300 nan 0.000 0.580 319 P HA 0.139 nan 4.420 nan 0.000 0.271 319 P C -0.348 176.879 177.300 -0.122 0.000 1.226 319 P CA 0.205 63.224 63.100 -0.133 0.000 0.765 319 P CB 1.262 32.887 31.700 -0.125 0.000 0.835 320 T N 5.042 119.539 114.554 -0.094 0.000 2.937 320 T HA 0.393 4.743 4.350 -0.000 0.000 0.297 320 T C -2.619 172.055 174.700 -0.042 0.000 0.991 320 T CA -1.530 60.572 62.100 0.003 0.000 0.990 320 T CB 1.078 70.019 68.868 0.122 0.000 0.991 320 T HN 0.183 nan 8.240 nan 0.000 0.440 321 P HA 0.120 nan 4.420 nan 0.000 0.265 321 P C 0.347 177.540 177.300 -0.178 0.000 1.187 321 P CA -0.197 62.805 63.100 -0.163 0.000 0.766 321 P CB 0.329 32.002 31.700 -0.044 0.000 0.820 322 F N 1.018 120.779 119.950 -0.315 0.000 2.333 322 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 322 F C 1.923 177.540 175.800 -0.305 0.000 1.083 322 F CA 1.328 58.953 58.000 -0.625 0.000 1.395 322 F CB -0.900 37.704 39.000 -0.660 0.000 1.056 322 F HN 0.362 nan 8.300 nan 0.000 0.529 323 E N -0.057 120.134 120.200 -0.015 0.000 2.204 323 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 323 E C 1.630 178.163 176.600 -0.112 0.000 0.990 323 E CA 0.873 57.238 56.400 -0.059 0.000 0.821 323 E CB -0.225 29.468 29.700 -0.011 0.000 0.750 323 E HN 0.050 nan 8.360 nan 0.000 0.477 324 K N 0.070 120.502 120.400 0.053 0.000 2.458 324 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 324 K C -0.474 176.268 176.600 0.237 0.000 1.024 324 K CA -0.014 56.374 56.287 0.168 0.000 1.108 324 K CB 0.019 32.685 32.500 0.277 0.000 0.846 324 K HN 0.063 nan 8.250 nan 0.000 0.518 325 F N 0.554 120.389 119.950 -0.192 0.000 2.404 325 F HA 0.293 4.820 4.527 -0.000 0.000 0.345 325 F C 0.171 175.775 175.800 -0.326 0.000 1.110 325 F CA -1.260 56.724 58.000 -0.026 0.000 1.130 325 F CB 0.499 39.493 39.000 -0.011 0.000 1.129 325 F HN -0.178 nan 8.300 nan 0.000 0.500 326 F N 4.378 124.581 119.950 0.421 0.000 2.564 326 F HA 0.357 4.884 4.527 -0.000 0.000 0.368 326 F C -0.820 175.162 175.800 0.302 0.000 1.127 326 F CA -0.744 57.403 58.000 0.245 0.000 1.170 326 F CB 0.272 39.304 39.000 0.053 0.000 1.397 326 F HN 0.109 nan 8.300 nan 0.000 0.493 327 F N 0.656 120.676 119.950 0.117 0.000 2.408 327 F HA 0.446 4.973 4.527 -0.000 0.000 0.344 327 F C 1.476 177.288 175.800 0.020 0.000 1.112 327 F CA -1.099 56.941 58.000 0.068 0.000 1.096 327 F CB 1.537 40.588 39.000 0.085 0.000 1.129 327 F HN 0.490 nan 8.300 nan 0.000 0.486 328 G N 1.043 109.893 108.800 0.083 0.000 2.484 328 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 328 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 328 G C 0.080 175.019 174.900 0.065 0.000 1.130 328 G CA 0.372 45.494 45.100 0.035 0.000 0.784 328 G HN 0.502 nan 8.290 nan 0.000 0.543 329 D N -0.554 119.916 120.400 0.117 0.000 2.441 329 D HA 0.306 4.946 4.640 -0.000 0.000 0.231 329 D C 1.283 177.682 176.300 0.166 0.000 1.073 329 D CA -0.526 53.542 54.000 0.113 0.000 0.850 329 D CB 1.022 41.878 40.800 0.095 0.000 1.062 329 D HN 0.045 nan 8.370 nan 0.000 0.524 330 R N 1.966 122.519 120.500 0.089 0.000 2.092 330 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 330 R C 1.534 177.847 176.300 0.022 0.000 1.119 330 R CA 0.821 56.947 56.100 0.044 0.000 0.970 330 R CB 0.310 30.614 30.300 0.006 0.000 0.864 330 R HN 0.497 nan 8.270 nan 0.000 0.440 331 E N 0.723 120.942 120.200 0.032 0.000 2.153 331 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 331 E C 1.907 178.529 176.600 0.037 0.000 0.988 331 E CA 0.856 57.267 56.400 0.019 0.000 0.811 331 E CB -0.079 29.634 29.700 0.022 0.000 0.746 331 E HN 0.163 nan 8.360 nan 0.000 0.466 332 L N 0.798 122.080 121.223 0.097 0.000 2.179 332 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 332 L C 2.171 179.135 176.870 0.157 0.000 1.096 332 L CA 0.774 55.707 54.840 0.155 0.000 0.779 332 L CB -0.395 41.798 42.059 0.223 0.000 0.922 332 L HN 0.080 nan 8.230 nan 0.000 0.443 333 L N -0.416 120.854 121.223 0.078 0.000 2.093 333 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 333 L C 2.410 179.134 176.870 -0.244 0.000 1.085 333 L CA 1.742 56.431 54.840 -0.252 0.000 0.755 333 L CB -0.812 40.997 42.059 -0.417 0.000 0.904 333 L HN 0.357 nan 8.230 nan 0.000 0.435 334 E N -0.031 120.075 120.200 -0.157 0.000 2.106 334 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 334 E C 2.133 178.674 176.600 -0.098 0.000 0.984 334 E CA 1.458 57.763 56.400 -0.158 0.000 0.806 334 E CB -0.100 29.536 29.700 -0.106 0.000 0.750 334 E HN 0.462 nan 8.360 nan 0.000 0.458 335 K N -0.310 120.069 120.400 -0.036 0.000 2.097 335 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 335 K C 2.097 178.709 176.600 0.021 0.000 1.049 335 K CA 1.232 57.522 56.287 0.004 0.000 0.933 335 K CB -0.107 32.415 32.500 0.037 0.000 0.717 335 K HN 0.024 nan 8.250 nan 0.000 0.442 336 V N 1.956 121.888 119.914 0.031 0.000 2.332 336 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 336 V C 1.923 178.043 176.094 0.044 0.000 1.055 336 V CA 1.795 64.144 62.300 0.083 0.000 1.038 336 V CB -0.391 31.524 31.823 0.153 0.000 0.651 336 V HN 0.303 nan 8.190 nan 0.000 0.450 337 K N 0.072 120.420 120.400 -0.087 0.000 2.283 337 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 337 K C 1.752 178.337 176.600 -0.025 0.000 1.048 337 K CA 1.408 57.633 56.287 -0.104 0.000 0.948 337 K CB -0.093 32.219 32.500 -0.314 0.000 0.742 337 K HN 0.605 nan 8.250 nan 0.000 0.458 338 V N -2.389 117.516 119.914 -0.015 0.000 3.647 338 V HA 0.125 4.245 4.120 -0.000 0.000 0.279 338 V C 0.638 176.751 176.094 0.032 0.000 1.314 338 V CA -0.420 61.882 62.300 0.003 0.000 1.125 338 V CB 0.003 31.823 31.823 -0.007 0.000 0.907 338 V HN -0.196 nan 8.190 nan 0.000 0.434 339 V N 2.192 122.138 119.914 0.053 0.000 2.599 339 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 339 V C 0.789 176.928 176.094 0.074 0.000 1.034 339 V CA 1.132 63.476 62.300 0.073 0.000 1.115 339 V CB 1.031 32.912 31.823 0.096 0.000 0.934 339 V HN 0.557 nan 8.190 nan 0.000 0.485 340 S N 5.752 121.497 115.700 0.075 0.000 2.434 340 S HA 0.406 4.876 4.470 -0.000 0.000 0.318 340 S C -0.629 174.034 174.600 0.105 0.000 1.062 340 S CA -0.733 57.512 58.200 0.075 0.000 1.116 340 S CB 0.217 63.452 63.200 0.059 0.000 0.977 340 S HN 0.568 nan 8.310 nan 0.000 0.480 341 L N 7.818 129.113 121.223 0.120 0.000 2.418 341 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 341 L C -2.243 174.731 176.870 0.173 0.000 1.135 341 L CA -1.244 53.704 54.840 0.180 0.000 0.870 341 L CB 0.090 42.255 42.059 0.177 0.000 1.154 341 L HN 0.411 nan 8.230 nan 0.000 0.462 342 P HA 0.014 nan 4.420 nan 0.000 0.265 342 P C -0.041 177.274 177.300 0.025 0.000 1.187 342 P CA 0.134 63.289 63.100 0.090 0.000 0.766 342 P CB 0.551 32.274 31.700 0.040 0.000 0.820 343 D N 1.538 121.926 120.400 -0.020 0.000 2.221 343 D HA -0.198 4.442 4.640 -0.000 0.000 0.204 343 D C 1.605 177.869 176.300 -0.060 0.000 0.982 343 D CA 1.115 55.103 54.000 -0.019 0.000 0.857 343 D CB 0.089 40.875 40.800 -0.023 0.000 0.934 343 D HN 0.575 nan 8.370 nan 0.000 0.475 344 E N -0.822 119.258 120.200 -0.200 0.000 2.265 344 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 344 E C 0.697 177.172 176.600 -0.208 0.000 0.996 344 E CA 0.833 57.066 56.400 -0.278 0.000 0.832 344 E CB -0.385 29.037 29.700 -0.463 0.000 0.756 344 E HN 0.472 nan 8.360 nan 0.000 0.491 345 Y N 1.538 121.936 120.300 0.163 0.000 2.468 345 Y HA 0.310 4.860 4.550 -0.000 0.000 0.268 345 Y C 0.223 176.266 175.900 0.239 0.000 1.177 345 Y CA -0.363 57.880 58.100 0.237 0.000 1.265 345 Y CB 0.200 38.833 38.460 0.289 0.000 1.103 345 Y HN -0.142 nan 8.280 nan 0.000 0.522 346 K N 0.646 121.185 120.400 0.232 0.000 2.118 346 K HA 0.258 4.578 4.320 -0.000 0.000 0.267 346 K C 0.218 176.899 176.600 0.135 0.000 0.991 346 K CA -1.115 55.243 56.287 0.118 0.000 0.916 346 K CB 1.274 33.790 32.500 0.026 0.000 1.041 346 K HN -0.126 nan 8.250 nan 0.000 0.455 347 K N 1.938 122.374 120.400 0.060 0.000 3.451 347 K HA -0.197 4.123 4.320 -0.000 0.000 0.273 347 K C -0.037 176.745 176.600 0.303 0.000 0.944 347 K CA 0.082 56.465 56.287 0.159 0.000 0.734 347 K CB -1.341 31.188 32.500 0.048 0.000 1.437 347 K HN 0.639 nan 8.250 nan 0.000 0.454 348 L N 0.675 122.223 121.223 0.541 0.000 2.179 348 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 348 L C 1.485 178.455 176.870 0.167 0.000 1.096 348 L CA 1.021 56.022 54.840 0.269 0.000 0.779 348 L CB -0.286 41.882 42.059 0.181 0.000 0.922 348 L HN 0.547 nan 8.230 nan 0.000 0.443 349 I N -5.163 115.516 120.570 0.182 0.000 3.145 349 I HA 0.483 4.653 4.170 -0.000 0.000 0.313 349 I C -1.267 174.952 176.117 0.170 0.000 1.122 349 I CA -0.936 60.446 61.300 0.137 0.000 0.987 349 I CB 2.234 40.286 38.000 0.085 0.000 1.236 349 I HN -0.308 nan 8.210 nan 0.000 0.453 350 D N 1.703 122.183 120.400 0.132 0.000 2.460 350 D HA 0.447 5.087 4.640 -0.000 0.000 0.232 350 D C -1.430 174.964 176.300 0.157 0.000 1.079 350 D CA 0.339 54.405 54.000 0.111 0.000 0.864 350 D CB 0.226 41.071 40.800 0.074 0.000 1.048 350 D HN 0.741 nan 8.370 nan 0.000 0.523 351 H N 2.216 121.286 119.070 -0.001 0.000 3.086 351 H HA 0.403 4.959 4.556 -0.000 0.000 0.353 351 H C -2.537 172.735 175.328 -0.093 0.000 1.134 351 H CA -1.228 54.800 56.048 -0.033 0.000 1.248 351 H CB 1.487 31.230 29.762 -0.032 0.000 1.878 351 H HN 0.141 nan 8.280 nan 0.000 0.527 352 P HA 0.087 nan 4.420 nan 0.000 0.265 352 P C -0.841 176.241 177.300 -0.363 0.000 1.193 352 P CA -0.057 62.825 63.100 -0.363 0.000 0.765 352 P CB 0.768 32.270 31.700 -0.330 0.000 0.823 353 K N 3.391 123.644 120.400 -0.245 0.000 2.379 353 K HA 0.195 4.515 4.320 -0.000 0.000 0.284 353 K C 0.561 177.055 176.600 -0.177 0.000 1.044 353 K CA -0.063 56.077 56.287 -0.246 0.000 0.974 353 K CB 0.402 32.787 32.500 -0.191 0.000 0.962 353 K HN 0.520 nan 8.250 nan 0.000 0.474 354 K N 2.271 122.582 120.400 -0.148 0.000 2.533 354 K HA 0.517 4.837 4.320 -0.000 0.000 0.272 354 K C -3.047 173.569 176.600 0.026 0.000 0.985 354 K CA -2.021 54.251 56.287 -0.024 0.000 0.876 354 K CB 1.638 34.166 32.500 0.046 0.000 1.452 354 K HN 0.142 nan 8.250 nan 0.000 0.439 355 P HA 0.164 nan 4.420 nan 0.000 0.276 355 P C -0.840 176.536 177.300 0.126 0.000 1.252 355 P CA -0.394 62.716 63.100 0.016 0.000 0.802 355 P CB 0.313 32.039 31.700 0.043 0.000 1.035 356 F N 0.360 120.400 119.950 0.150 0.000 2.406 356 F HA 0.105 4.632 4.527 -0.000 0.000 0.327 356 F C 2.116 177.960 175.800 0.072 0.000 1.153 356 F CA -0.120 57.917 58.000 0.062 0.000 1.218 356 F CB -0.431 38.559 39.000 -0.016 0.000 1.215 356 F HN 0.316 nan 8.300 nan 0.000 0.570 357 E N 0.918 121.275 120.200 0.262 0.000 2.077 357 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 357 E C 0.490 177.222 176.600 0.220 0.000 0.989 357 E CA 1.253 57.760 56.400 0.178 0.000 0.800 357 E CB -0.013 29.747 29.700 0.099 0.000 0.746 357 E HN 0.658 nan 8.360 nan 0.000 0.452 358 M N -1.568 118.163 119.600 0.218 0.000 2.790 358 M HA 0.386 4.866 4.480 -0.000 0.000 0.272 358 M C -2.087 174.298 176.300 0.142 0.000 1.168 358 M CA -0.849 54.625 55.300 0.290 0.000 0.829 358 M CB 1.648 34.505 32.600 0.428 0.000 1.675 358 M HN -0.072 nan 8.290 nan 0.000 0.505 359 L N 3.072 124.382 121.223 0.144 0.000 2.342 359 L HA 0.659 4.999 4.340 -0.000 0.000 0.276 359 L C -1.761 175.155 176.870 0.078 0.000 0.997 359 L CA -0.477 54.312 54.840 -0.085 0.000 0.838 359 L CB 1.608 43.449 42.059 -0.363 0.000 1.224 359 L HN 0.780 nan 8.230 nan 0.000 0.416 360 L N 4.334 125.553 121.223 -0.007 0.000 2.357 360 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 360 L C -0.668 176.058 176.870 -0.239 0.000 1.080 360 L CA 0.374 55.226 54.840 0.020 0.000 0.803 360 L CB 1.165 43.254 42.059 0.051 0.000 1.174 360 L HN 0.746 nan 8.230 nan 0.000 0.443 361 Q N 3.247 122.837 119.800 -0.349 0.000 2.331 361 Q HA 0.551 4.891 4.340 -0.000 0.000 0.272 361 Q C -1.987 173.839 176.000 -0.291 0.000 1.062 361 Q CA -0.371 55.094 55.803 -0.562 0.000 0.806 361 Q CB 2.085 29.955 28.738 -1.447 0.000 1.312 361 Q HN 0.771 nan 8.270 nan 0.000 0.431 362 S N 4.045 119.631 115.700 -0.191 0.000 2.541 362 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 362 S C -2.758 171.801 174.600 -0.068 0.000 1.133 362 S CA -1.134 57.013 58.200 -0.089 0.000 0.876 362 S CB 1.841 65.031 63.200 -0.018 0.000 1.105 362 S HN 0.542 nan 8.310 nan 0.000 0.470 363 P HA 0.295 nan 4.420 nan 0.000 0.293 363 P C -0.604 176.684 177.300 -0.020 0.000 1.304 363 P CA -0.470 62.611 63.100 -0.030 0.000 0.767 363 P CB 0.314 32.006 31.700 -0.013 0.000 1.247 364 V N 0.148 120.046 119.914 -0.027 0.000 2.572 364 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 364 V C 1.325 177.422 176.094 0.006 0.000 1.039 364 V CA 0.586 62.862 62.300 -0.040 0.000 1.055 364 V CB 0.016 31.804 31.823 -0.059 0.000 0.969 364 V HN 0.769 nan 8.190 nan 0.000 0.482 365 G N 2.537 111.345 108.800 0.012 0.000 2.511 365 G HA2 0.336 4.296 3.960 -0.000 0.000 0.316 365 G HA3 0.336 4.296 3.960 -0.000 0.000 0.316 365 G C 0.668 175.600 174.900 0.055 0.000 1.210 365 G CA -0.302 44.819 45.100 0.034 0.000 0.969 365 G HN 0.829 nan 8.290 nan 0.000 0.492 366 C N -0.263 119.069 119.300 0.054 0.000 2.696 366 C HA 0.589 5.049 4.460 -0.000 0.000 0.264 366 C C 1.727 176.756 174.990 0.065 0.000 1.288 366 C CA 0.181 59.240 59.018 0.068 0.000 1.717 366 C CB -1.477 26.297 27.740 0.058 0.000 1.893 366 C HN 1.428 nan 8.230 nan 0.000 0.577 367 G N 0.897 109.725 108.800 0.047 0.000 2.508 367 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.220 367 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.220 367 G C -0.223 174.665 174.900 -0.021 0.000 1.287 367 G CA -0.098 45.016 45.100 0.023 0.000 0.916 367 G HN 1.219 nan 8.290 nan 0.000 0.574 368 V N -1.122 118.749 119.914 -0.071 0.000 2.715 368 V HA 0.722 4.842 4.120 -0.000 0.000 0.299 368 V C 0.372 176.383 176.094 -0.138 0.000 1.054 368 V CA 0.698 62.909 62.300 -0.149 0.000 1.077 368 V CB 1.462 33.129 31.823 -0.260 0.000 0.972 368 V HN 1.003 nan 8.190 nan 0.000 0.484 369 K N 3.766 124.056 120.400 -0.185 0.000 2.426 369 K HA 0.464 4.784 4.320 -0.000 0.000 0.254 369 K C -1.709 174.768 176.600 -0.203 0.000 0.936 369 K CA -0.742 55.483 56.287 -0.102 0.000 0.801 369 K CB 1.531 34.010 32.500 -0.036 0.000 1.139 369 K HN 0.807 nan 8.250 nan 0.000 0.424 370 Y N 3.791 124.088 120.300 -0.004 0.000 2.336 370 Y HA 0.204 4.754 4.550 -0.000 0.000 0.335 370 Y C 0.093 175.992 175.900 -0.002 0.000 1.046 370 Y CA -0.670 57.427 58.100 -0.004 0.000 1.198 370 Y CB 0.649 39.106 38.460 -0.005 0.000 1.182 370 Y HN 0.316 nan 8.280 nan 0.000 0.502 371 L N 2.264 123.551 121.223 0.106 0.000 2.358 371 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 371 L C 0.843 177.750 176.870 0.062 0.000 1.032 371 L CA -0.713 54.164 54.840 0.061 0.000 0.805 371 L CB 1.244 43.317 42.059 0.024 0.000 1.253 371 L HN 0.749 nan 8.230 nan 0.000 0.452 372 G N 0.307 109.131 108.800 0.040 0.000 2.562 372 G HA2 0.433 4.393 3.960 -0.000 0.000 0.275 372 G HA3 0.433 4.393 3.960 -0.000 0.000 0.275 372 G C -1.887 173.026 174.900 0.022 0.000 1.196 372 G CA -0.860 44.258 45.100 0.030 0.000 0.908 372 G HN 0.557 nan 8.290 nan 0.000 0.524 373 P HA -0.214 nan 4.420 nan 0.000 0.218 373 P C 2.171 179.476 177.300 0.008 0.000 1.152 373 P CA 2.193 65.299 63.100 0.010 0.000 0.857 373 P CB 0.065 31.769 31.700 0.006 0.000 0.787 374 S N -1.260 114.445 115.700 0.008 0.000 2.474 374 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 374 S C 1.559 176.163 174.600 0.006 0.000 0.997 374 S CA 0.754 58.958 58.200 0.006 0.000 0.949 374 S CB -0.744 62.459 63.200 0.006 0.000 0.766 374 S HN 0.212 nan 8.310 nan 0.000 0.517 375 E N 1.554 121.759 120.200 0.007 0.000 2.479 375 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 375 E C 0.399 177.001 176.600 0.004 0.000 1.049 375 E CA -0.091 56.312 56.400 0.005 0.000 0.870 375 E CB 0.246 29.950 29.700 0.007 0.000 0.944 375 E HN 0.490 nan 8.360 nan 0.000 0.492 376 S N 0.606 116.310 115.700 0.005 0.000 2.560 376 S HA 0.069 4.539 4.470 -0.000 0.000 0.284 376 S C 1.096 175.697 174.600 0.001 0.000 1.327 376 S CA -0.280 57.923 58.200 0.004 0.000 1.055 376 S CB 0.454 63.656 63.200 0.004 0.000 0.868 376 S HN 0.176 nan 8.310 nan 0.000 0.506 377 L N 4.432 125.655 121.223 -0.000 0.000 2.592 377 L HA 0.373 4.713 4.340 -0.000 0.000 0.227 377 L C -0.159 176.710 176.870 -0.002 0.000 1.127 377 L CA 0.267 55.106 54.840 -0.001 0.000 0.884 377 L CB -0.164 41.893 42.059 -0.003 0.000 1.065 377 L HN 0.553 nan 8.230 nan 0.000 0.457 378 I N 0.287 120.856 120.570 -0.001 0.000 2.439 378 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 378 I C -2.013 174.102 176.117 -0.003 0.000 1.023 378 I CA -1.796 59.503 61.300 -0.003 0.000 1.100 378 I CB 1.617 39.614 38.000 -0.004 0.000 1.238 378 I HN -0.155 nan 8.210 nan 0.000 0.445 379 P HA 0.000 nan 4.420 nan 0.000 0.216 379 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 379 P CB 0.000 31.698 31.700 -0.003 0.000 0.726