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 2aop_1_A DATA FIRST_RESID 81 DATA SEQUENCE LLRCRLPGGV ITTKQWQAID KFAGENTIYG SIRLTNRQTF QFHGILXXXX DATA SEQUENCE XPVHQMLHSV GLDALXXXND MNRNVLCTSN PYESQLHAEA YEWAKKISEH DATA SEQUENCE LLPXXXXXXX XXXXXXXXXX XXXXXXXXXT YLPRKFKTTV VIPPQNDIDL DATA SEQUENCE HANDMNFVAI AENGKLVGFN LLVGGGLSIE HGNKKTYART ASEFGYLPLE DATA SEQUENCE HTLAVAEAVV TTQRDWGNRT DRKNAKTKYT LERVGVETFK AEVERRAGIK DATA SEQUENCE FEPIRPYEFT GRGDRIGWVK GIDDNWHLTL FIENGRILDY PARPLKTGLL DATA SEQUENCE EIAKIHKGDF RITANQNLII AGVPESEKAK IEKIAKESGL MNAVTPQREN DATA SEQUENCE SMACVSFPTC PLAMAEAERF LPSFIDNIDN LMAKHGVSDE HIVMRVTGCP DATA SEQUENCE NGCGRAMLAE VGLVGKAPGR YNLHLGGNRI GTRIPRMYKE NITEPEILAS DATA SEQUENCE LDELIGRWAK EREAGEGFGD FTVRAGIIRP VLDPARDLWD 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.884 176.870 0.023 0.000 1.165 81 L CA 0.000 54.867 54.840 0.045 0.000 0.813 81 L CB 0.000 42.091 42.059 0.053 0.000 0.961 82 L N 4.983 126.204 121.223 -0.002 0.000 2.409 82 L HA 0.670 5.010 4.340 0.000 0.000 0.272 82 L C -0.773 175.988 176.870 -0.180 0.000 0.980 82 L CA -0.124 54.696 54.840 -0.033 0.000 0.826 82 L CB 1.746 43.825 42.059 0.034 0.000 1.268 82 L HN 0.697 nan 8.230 nan 0.000 0.407 83 R N 4.183 124.549 120.500 -0.222 0.000 2.599 83 R HA 0.575 4.915 4.340 0.000 0.000 0.295 83 R C -1.382 174.677 176.300 -0.401 0.000 0.963 83 R CA -0.567 55.309 56.100 -0.374 0.000 0.883 83 R CB 1.582 31.728 30.300 -0.256 0.000 1.171 83 R HN 0.814 nan 8.270 nan 0.000 0.450 84 C N 3.444 122.330 119.300 -0.689 0.000 2.405 84 C HA 0.442 4.902 4.460 0.000 0.000 0.365 84 C C 0.360 175.165 174.990 -0.309 0.000 1.233 84 C CA -0.554 58.147 59.018 -0.528 0.000 2.230 84 C CB 0.628 27.846 27.740 -0.870 0.000 2.443 84 C HN 0.900 nan 8.230 nan 0.000 0.556 85 R N 3.281 123.696 120.500 -0.142 0.000 2.267 85 R HA 0.543 4.883 4.340 0.000 0.000 0.319 85 R C -1.207 175.077 176.300 -0.026 0.000 1.067 85 R CA -0.238 55.822 56.100 -0.067 0.000 0.936 85 R CB 0.388 30.674 30.300 -0.023 0.000 1.006 85 R HN 0.708 nan 8.270 nan 0.000 0.452 86 L N 7.841 129.064 121.223 -0.000 0.000 2.440 86 L HA 0.332 4.672 4.340 0.000 0.000 0.261 86 L C -2.407 174.524 176.870 0.103 0.000 1.382 86 L CA -1.667 53.218 54.840 0.075 0.000 0.871 86 L CB 1.658 43.777 42.059 0.101 0.000 1.052 86 L HN 0.561 nan 8.230 nan 0.000 0.509 87 P HA 0.124 nan 4.420 nan 0.000 0.260 87 P C 0.990 178.446 177.300 0.259 0.000 1.172 87 P CA 1.513 64.690 63.100 0.128 0.000 0.760 87 P CB 0.725 32.461 31.700 0.060 0.000 0.773 88 G N 3.292 112.217 108.800 0.208 0.000 2.189 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 88 G C 0.901 175.900 174.900 0.165 0.000 0.975 88 G CA 0.478 45.726 45.100 0.247 0.000 0.644 88 G HN 1.046 nan 8.290 nan 0.000 0.537 89 G N -2.290 106.596 108.800 0.143 0.000 2.166 89 G HA2 -0.053 3.907 3.960 0.000 0.000 0.260 89 G HA3 -0.053 3.907 3.960 0.000 0.000 0.260 89 G C 0.444 175.408 174.900 0.107 0.000 0.986 89 G CA 0.753 45.925 45.100 0.119 0.000 0.683 89 G HN 1.682 nan 8.290 nan 0.000 0.527 90 V N 1.231 121.191 119.914 0.075 0.000 2.455 90 V HA 0.633 4.753 4.120 0.000 0.000 0.273 90 V C 0.610 176.765 176.094 0.102 0.000 1.045 90 V CA 0.046 62.344 62.300 -0.003 0.000 0.976 90 V CB 1.552 33.198 31.823 -0.295 0.000 0.993 90 V HN 0.441 nan 8.190 nan 0.000 0.475 91 I N 4.733 125.376 120.570 0.121 0.000 2.619 91 I HA 0.539 4.710 4.170 0.000 0.000 0.292 91 I C 0.504 176.656 176.117 0.059 0.000 1.100 91 I CA -0.261 61.127 61.300 0.147 0.000 1.043 91 I CB 2.506 40.663 38.000 0.262 0.000 1.239 91 I HN 0.766 nan 8.210 nan 0.000 0.420 92 T N 1.469 116.036 114.554 0.022 0.000 2.828 92 T HA 0.142 4.492 4.350 0.000 0.000 0.290 92 T C 1.316 175.927 174.700 -0.148 0.000 1.019 92 T CA 0.205 62.268 62.100 -0.062 0.000 1.031 92 T CB 1.173 70.023 68.868 -0.030 0.000 1.001 92 T HN 0.782 nan 8.240 nan 0.000 0.531 93 T N -1.174 113.221 114.554 -0.264 0.000 2.915 93 T HA -0.091 4.260 4.350 0.000 0.000 0.269 93 T C 1.779 176.433 174.700 -0.075 0.000 1.071 93 T CA 1.074 62.979 62.100 -0.324 0.000 1.132 93 T CB -0.353 68.334 68.868 -0.301 0.000 0.878 93 T HN 0.702 nan 8.240 nan 0.000 0.479 94 K N 1.274 121.645 120.400 -0.048 0.000 2.025 94 K HA -0.052 4.268 4.320 0.000 0.000 0.207 94 K C 2.593 179.200 176.600 0.012 0.000 1.049 94 K CA 1.264 57.546 56.287 -0.007 0.000 0.933 94 K CB -0.238 32.255 32.500 -0.013 0.000 0.714 94 K HN 0.444 nan 8.250 nan 0.000 0.438 95 Q N -0.717 119.090 119.800 0.013 0.000 2.119 95 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 95 Q C 1.817 177.812 176.000 -0.008 0.000 0.972 95 Q CA 1.382 57.191 55.803 0.011 0.000 0.847 95 Q CB -0.286 28.471 28.738 0.032 0.000 0.903 95 Q HN 0.507 nan 8.270 nan 0.000 0.433 96 W N 1.861 123.077 121.300 -0.139 0.000 2.355 96 W HA -0.231 4.429 4.660 0.000 0.000 0.309 96 W C 1.564 178.046 176.519 -0.062 0.000 1.206 96 W CA 1.708 58.979 57.345 -0.123 0.000 1.284 96 W CB -0.051 29.331 29.460 -0.130 0.000 1.145 96 W HN 0.270 nan 8.180 nan 0.000 0.502 97 Q N 0.042 119.917 119.800 0.126 0.000 2.135 97 Q HA -0.176 4.165 4.340 0.000 0.000 0.204 97 Q C 2.468 178.456 176.000 -0.021 0.000 0.981 97 Q CA 1.948 57.794 55.803 0.071 0.000 0.856 97 Q CB -0.554 28.235 28.738 0.086 0.000 0.902 97 Q HN 0.257 nan 8.270 nan 0.000 0.425 98 A N 1.482 124.283 122.820 -0.031 0.000 1.898 98 A HA -0.164 4.156 4.320 0.000 0.000 0.216 98 A C 2.122 179.684 177.584 -0.036 0.000 1.181 98 A CA 1.440 53.466 52.037 -0.019 0.000 0.620 98 A CB -0.781 18.216 19.000 -0.005 0.000 0.819 98 A HN 0.551 nan 8.150 nan 0.000 0.442 99 I N -2.124 118.352 120.570 -0.156 0.000 2.439 99 I HA -0.104 4.066 4.170 0.000 0.000 0.251 99 I C 1.853 177.893 176.117 -0.127 0.000 1.139 99 I CA 2.272 63.494 61.300 -0.131 0.000 1.438 99 I CB -0.481 37.186 38.000 -0.555 0.000 1.085 99 I HN 0.279 nan 8.210 nan 0.000 0.427 100 D N 1.627 121.842 120.400 -0.308 0.000 2.117 100 D HA -0.275 4.365 4.640 0.000 0.000 0.197 100 D C 2.288 178.553 176.300 -0.059 0.000 0.987 100 D CA 1.669 55.544 54.000 -0.208 0.000 0.829 100 D CB -0.049 40.661 40.800 -0.150 0.000 0.961 100 D HN 0.385 nan 8.370 nan 0.000 0.460 101 K N -0.878 119.501 120.400 -0.034 0.000 2.002 101 K HA -0.181 4.139 4.320 0.000 0.000 0.209 101 K C 2.112 178.682 176.600 -0.051 0.000 1.048 101 K CA 1.094 57.367 56.287 -0.024 0.000 0.930 101 K CB -0.456 32.043 32.500 -0.002 0.000 0.714 101 K HN 0.201 nan 8.250 nan 0.000 0.438 102 F N 1.416 121.264 119.950 -0.170 0.000 2.095 102 F HA -0.208 4.319 4.527 0.000 0.000 0.298 102 F C 2.109 177.695 175.800 -0.357 0.000 1.104 102 F CA 1.739 59.565 58.000 -0.289 0.000 1.232 102 F CB -0.530 38.222 39.000 -0.414 0.000 0.987 102 F HN 0.154 nan 8.300 nan 0.000 0.475 103 A N 0.232 123.010 122.820 -0.071 0.000 1.892 103 A HA -0.140 4.180 4.320 0.000 0.000 0.218 103 A C 2.490 180.023 177.584 -0.084 0.000 1.188 103 A CA 1.982 54.016 52.037 -0.006 0.000 0.631 103 A CB -1.835 17.299 19.000 0.224 0.000 0.822 103 A HN 0.523 nan 8.150 nan 0.000 0.447 104 G N -0.810 107.940 108.800 -0.083 0.000 2.402 104 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 104 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 104 G C 1.456 176.270 174.900 -0.142 0.000 1.162 104 G CA 0.987 46.036 45.100 -0.085 0.000 0.777 104 G HN 0.672 nan 8.290 nan 0.000 0.539 105 E N 0.019 120.089 120.200 -0.216 0.000 2.190 105 E HA 0.024 4.374 4.350 0.000 0.000 0.191 105 E C 1.118 177.508 176.600 -0.350 0.000 0.978 105 E CA 0.509 56.761 56.400 -0.246 0.000 0.839 105 E CB 0.094 29.660 29.700 -0.223 0.000 0.787 105 E HN 0.489 nan 8.360 nan 0.000 0.473 106 N N 0.607 118.947 118.700 -0.600 0.000 2.234 106 N HA 0.031 4.771 4.740 0.000 0.000 0.227 106 N C -0.718 174.486 175.510 -0.509 0.000 1.151 106 N CA -0.005 52.620 53.050 -0.708 0.000 0.865 106 N CB 1.141 38.841 38.487 -1.313 0.000 1.066 106 N HN 0.005 nan 8.380 nan 0.000 0.515 107 T N -3.471 110.904 114.554 -0.298 0.000 2.906 107 T HA 0.453 4.803 4.350 0.000 0.000 0.295 107 T C 0.933 175.607 174.700 -0.043 0.000 1.075 107 T CA -0.788 61.260 62.100 -0.086 0.000 1.005 107 T CB 1.474 70.374 68.868 0.052 0.000 1.136 107 T HN -0.140 nan 8.240 nan 0.000 0.498 108 I N -0.091 120.476 120.570 -0.005 0.000 2.252 108 I HA -0.091 4.080 4.170 0.000 0.000 0.245 108 I C 1.771 177.768 176.117 -0.199 0.000 1.102 108 I CA 1.419 62.634 61.300 -0.141 0.000 1.385 108 I CB -0.272 37.584 38.000 -0.241 0.000 1.064 108 I HN 0.698 nan 8.210 nan 0.000 0.414 109 Y N 0.572 120.913 120.300 0.068 0.000 2.457 109 Y HA 0.095 4.645 4.550 -0.000 0.000 0.292 109 Y C 2.055 177.985 175.900 0.050 0.000 1.125 109 Y CA 0.723 58.868 58.100 0.075 0.000 1.254 109 Y CB -0.459 38.080 38.460 0.130 0.000 1.012 109 Y HN 0.297 nan 8.280 nan 0.000 0.555 110 G N 0.540 109.439 108.800 0.165 0.000 2.166 110 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 110 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 110 G C 0.246 175.212 174.900 0.109 0.000 0.986 110 G CA 0.479 45.627 45.100 0.081 0.000 0.683 110 G HN 0.492 nan 8.290 nan 0.000 0.527 111 S N -1.047 114.769 115.700 0.194 0.000 2.718 111 S HA 0.840 5.310 4.470 0.000 0.000 0.300 111 S C -0.154 174.569 174.600 0.205 0.000 1.117 111 S CA -1.054 57.245 58.200 0.166 0.000 1.002 111 S CB 2.525 65.832 63.200 0.177 0.000 1.092 111 S HN 0.523 nan 8.310 nan 0.000 0.542 112 I N 1.232 121.880 120.570 0.132 0.000 2.389 112 I HA 0.464 4.634 4.170 0.000 0.000 0.288 112 I C -0.380 175.797 176.117 0.100 0.000 0.999 112 I CA -0.627 60.714 61.300 0.069 0.000 1.129 112 I CB 1.798 39.749 38.000 -0.082 0.000 1.288 112 I HN 0.554 nan 8.210 nan 0.000 0.444 113 R N 7.468 128.024 120.500 0.094 0.000 2.288 113 R HA 0.504 4.844 4.340 0.000 0.000 0.326 113 R C -1.386 174.968 176.300 0.090 0.000 0.959 113 R CA -0.423 55.747 56.100 0.116 0.000 0.834 113 R CB 0.439 30.859 30.300 0.200 0.000 1.157 113 R HN 0.568 nan 8.270 nan 0.000 0.470 114 L N 3.915 125.197 121.223 0.099 0.000 2.410 114 L HA 0.298 4.638 4.340 0.000 0.000 0.273 114 L C 0.875 177.775 176.870 0.049 0.000 1.152 114 L CA -0.243 54.656 54.840 0.099 0.000 0.855 114 L CB 0.919 43.032 42.059 0.090 0.000 1.129 114 L HN 0.765 nan 8.230 nan 0.000 0.463 115 T N -1.438 113.133 114.554 0.028 0.000 2.944 115 T HA 0.197 4.547 4.350 0.000 0.000 0.284 115 T C 0.783 175.482 174.700 -0.002 0.000 1.010 115 T CA -0.863 61.238 62.100 0.001 0.000 1.025 115 T CB 1.206 70.055 68.868 -0.033 0.000 1.079 115 T HN 0.643 nan 8.240 nan 0.000 0.516 116 N N 0.171 118.865 118.700 -0.010 0.000 2.501 116 N HA 0.003 4.743 4.740 0.000 0.000 0.195 116 N C 0.788 176.287 175.510 -0.019 0.000 1.213 116 N CA -0.042 53.001 53.050 -0.013 0.000 0.864 116 N CB -0.254 38.224 38.487 -0.014 0.000 0.999 116 N HN 0.609 nan 8.380 nan 0.000 0.454 117 R N 0.262 120.749 120.500 -0.022 0.000 2.633 117 R HA 0.193 4.533 4.340 0.000 0.000 0.348 117 R C -0.389 175.906 176.300 -0.009 0.000 1.100 117 R CA -0.172 55.913 56.100 -0.024 0.000 1.068 117 R CB 0.000 30.277 30.300 -0.039 0.000 1.351 117 R HN 0.283 nan 8.270 nan 0.000 0.575 118 Q N -0.229 119.576 119.800 0.007 0.000 2.487 118 Q HA -0.206 4.135 4.340 0.000 0.000 0.279 118 Q C -0.176 175.856 176.000 0.052 0.000 1.228 118 Q CA 1.292 57.117 55.803 0.036 0.000 0.873 118 Q CB -1.374 27.392 28.738 0.046 0.000 1.260 118 Q HN 0.350 nan 8.270 nan 0.000 0.471 119 T N -1.415 113.154 114.554 0.025 0.000 2.647 119 T HA 0.817 5.167 4.350 0.000 0.000 0.295 119 T C -1.687 173.022 174.700 0.015 0.000 1.126 119 T CA -0.430 61.664 62.100 -0.010 0.000 1.040 119 T CB 1.227 69.984 68.868 -0.184 0.000 1.472 119 T HN 0.309 nan 8.240 nan 0.000 0.500 120 F N -0.086 119.785 119.950 -0.132 0.000 2.620 120 F HA 0.883 5.410 4.527 0.000 0.000 0.320 120 F C -0.667 174.922 175.800 -0.352 0.000 1.069 120 F CA -1.010 56.859 58.000 -0.218 0.000 0.953 120 F CB 1.452 40.283 39.000 -0.282 0.000 1.322 120 F HN 0.475 nan 8.300 nan 0.000 0.479 121 Q N 0.995 120.653 119.800 -0.236 0.000 2.421 121 Q HA 0.535 4.875 4.340 0.000 0.000 0.280 121 Q C -1.951 173.813 176.000 -0.394 0.000 1.085 121 Q CA -0.863 54.694 55.803 -0.410 0.000 0.807 121 Q CB 3.189 31.701 28.738 -0.376 0.000 1.405 121 Q HN 0.609 nan 8.270 nan 0.000 0.419 122 F N 0.370 120.223 119.950 -0.161 0.000 2.458 122 F HA 0.433 4.960 4.527 0.000 0.000 0.330 122 F C -0.170 175.478 175.800 -0.252 0.000 1.082 122 F CA -0.502 57.463 58.000 -0.058 0.000 0.995 122 F CB 1.329 40.396 39.000 0.111 0.000 1.170 122 F HN 0.452 nan 8.300 nan 0.000 0.478 123 H N -0.514 118.758 119.070 0.336 0.000 2.547 123 H HA 0.525 5.081 4.556 0.000 0.000 0.342 123 H C 0.263 175.838 175.328 0.411 0.000 1.048 123 H CA -0.491 55.706 56.048 0.248 0.000 1.204 123 H CB 1.746 31.496 29.762 -0.019 0.000 1.493 123 H HN 0.837 nan 8.280 nan 0.000 0.511 124 G N 3.522 112.590 108.800 0.446 0.000 2.368 124 G HA2 -0.250 3.710 3.960 0.000 0.000 0.290 124 G HA3 -0.250 3.710 3.960 0.000 0.000 0.290 124 G C -0.166 174.848 174.900 0.190 0.000 1.098 124 G CA -0.405 44.891 45.100 0.327 0.000 1.073 124 G HN 0.603 nan 8.290 nan 0.000 0.511 125 I N 0.926 121.603 120.570 0.177 0.000 2.517 125 I HA 0.082 4.252 4.170 0.000 0.000 0.285 125 I C 1.188 177.347 176.117 0.070 0.000 1.106 125 I CA -0.783 60.594 61.300 0.129 0.000 1.402 125 I CB 0.368 38.481 38.000 0.188 0.000 1.399 125 I HN 0.084 nan 8.210 nan 0.000 0.535 133 V N -1.532 118.340 119.914 -0.070 0.000 2.358 133 V HA -0.176 3.944 4.120 0.000 0.000 0.246 133 V C 2.043 177.925 176.094 -0.354 0.000 1.047 133 V CA 1.878 63.903 62.300 -0.457 0.000 1.035 133 V CB -1.175 30.329 31.823 -0.531 0.000 0.658 133 V HN 0.279 nan 8.190 nan 0.000 0.452 134 H N 0.530 119.568 119.070 -0.053 0.000 2.491 134 H HA -0.021 4.535 4.556 0.000 0.000 0.290 134 H C 2.318 177.664 175.328 0.029 0.000 1.050 134 H CA 1.913 57.958 56.048 -0.005 0.000 1.309 134 H CB 0.099 29.859 29.762 -0.003 0.000 1.392 134 H HN 0.606 nan 8.280 nan 0.000 0.554 135 Q N -0.576 119.283 119.800 0.099 0.000 2.250 135 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 135 Q C 2.386 178.443 176.000 0.095 0.000 0.941 135 Q CA 0.144 55.998 55.803 0.085 0.000 0.872 135 Q CB 0.271 29.038 28.738 0.049 0.000 0.965 135 Q HN 0.233 nan 8.270 nan 0.000 0.480 136 M N 0.712 120.330 119.600 0.030 0.000 2.156 136 M HA -0.092 4.388 4.480 0.000 0.000 0.264 136 M C 1.748 178.058 176.300 0.016 0.000 1.067 136 M CA 1.462 56.769 55.300 0.013 0.000 1.131 136 M CB -0.296 32.265 32.600 -0.065 0.000 1.368 136 M HN 0.240 nan 8.290 nan 0.000 0.416 137 L N -0.585 120.637 121.223 -0.001 0.000 1.988 137 L HA -0.252 4.089 4.340 0.000 0.000 0.207 137 L C 2.868 179.793 176.870 0.091 0.000 1.071 137 L CA 1.611 56.479 54.840 0.047 0.000 0.744 137 L CB -1.365 40.715 42.059 0.035 0.000 0.893 137 L HN 0.441 nan 8.230 nan 0.000 0.433 138 H N 0.475 119.565 119.070 0.034 0.000 2.426 138 H HA -0.173 4.383 4.556 0.000 0.000 0.298 138 H C 2.259 177.605 175.328 0.030 0.000 1.107 138 H CA 1.909 57.981 56.048 0.040 0.000 1.298 138 H CB 0.129 29.921 29.762 0.049 0.000 1.377 138 H HN 0.428 nan 8.280 nan 0.000 0.519 139 S N 0.388 116.183 115.700 0.158 0.000 2.423 139 S HA -0.091 4.379 4.470 0.000 0.000 0.231 139 S C 1.966 176.566 174.600 -0.000 0.000 1.014 139 S CA 1.144 59.400 58.200 0.093 0.000 0.965 139 S CB -0.783 62.480 63.200 0.106 0.000 0.785 139 S HN 0.329 nan 8.310 nan 0.000 0.495 140 V N -2.478 117.433 119.914 -0.005 0.000 3.444 140 V HA 0.722 4.842 4.120 0.000 0.000 0.308 140 V C 1.296 177.373 176.094 -0.028 0.000 1.371 140 V CA -0.166 62.128 62.300 -0.010 0.000 1.141 140 V CB -0.910 30.918 31.823 0.009 0.000 1.037 140 V HN 0.716 nan 8.190 nan 0.000 0.433 141 G N 0.513 109.263 108.800 -0.085 0.000 2.147 141 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 141 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 141 G C -0.434 174.447 174.900 -0.032 0.000 1.005 141 G CA 0.378 45.422 45.100 -0.093 0.000 0.713 141 G HN 0.451 nan 8.290 nan 0.000 0.515 142 L N 1.469 122.695 121.223 0.004 0.000 2.334 142 L HA 0.773 5.113 4.340 0.000 0.000 0.272 142 L C 0.030 176.939 176.870 0.064 0.000 1.020 142 L CA -1.139 53.733 54.840 0.053 0.000 0.812 142 L CB 1.687 43.809 42.059 0.105 0.000 1.264 142 L HN 0.427 nan 8.230 nan 0.000 0.439 143 D N 1.125 121.562 120.400 0.061 0.000 2.857 143 D HA 0.564 5.204 4.640 0.000 0.000 0.227 143 D C -1.283 175.049 176.300 0.053 0.000 1.192 143 D CA -0.666 53.384 54.000 0.084 0.000 0.857 143 D CB 2.387 43.234 40.800 0.078 0.000 1.645 143 D HN 0.538 nan 8.370 nan 0.000 0.482 144 A N 2.603 125.483 122.820 0.100 0.000 2.309 144 A HA 0.494 4.814 4.320 0.000 0.000 0.298 144 A C 0.670 178.290 177.584 0.060 0.000 1.165 144 A CA -0.705 51.364 52.037 0.053 0.000 0.821 144 A CB 0.493 19.560 19.000 0.113 0.000 1.102 144 A HN 0.615 nan 8.150 nan 0.000 0.500 150 D N 1.755 122.199 120.400 0.074 0.000 2.339 150 D HA 0.261 4.901 4.640 0.000 0.000 0.241 150 D C 0.807 177.106 176.300 -0.002 0.000 1.183 150 D CA -0.239 53.775 54.000 0.023 0.000 0.859 150 D CB 0.793 41.601 40.800 0.013 0.000 1.067 150 D HN 0.076 nan 8.370 nan 0.000 0.484 151 M N 2.185 121.751 119.600 -0.057 0.000 2.505 151 M HA 0.091 4.571 4.480 0.000 0.000 0.230 151 M C 0.380 176.681 176.300 0.002 0.000 1.153 151 M CA -0.033 55.228 55.300 -0.065 0.000 0.997 151 M CB -0.899 31.589 32.600 -0.187 0.000 1.606 151 M HN 0.356 nan 8.290 nan 0.000 0.481 152 N N 1.015 119.723 118.700 0.012 0.000 2.509 152 N HA 0.250 4.990 4.740 0.000 0.000 0.287 152 N C -0.186 175.341 175.510 0.029 0.000 1.121 152 N CA -0.178 52.904 53.050 0.053 0.000 0.977 152 N CB 1.458 39.969 38.487 0.040 0.000 1.167 152 N HN 0.035 nan 8.380 nan 0.000 0.476 153 R N 1.111 121.630 120.500 0.032 0.000 2.943 153 R HA 0.279 4.619 4.340 0.000 0.000 0.246 153 R C -0.419 175.880 176.300 -0.002 0.000 1.201 153 R CA -0.864 55.235 56.100 -0.002 0.000 1.056 153 R CB -0.141 30.147 30.300 -0.020 0.000 1.243 153 R HN 0.595 nan 8.270 nan 0.000 0.498 154 N N -0.187 118.500 118.700 -0.022 0.000 2.412 154 N HA -0.017 4.723 4.740 0.000 0.000 0.258 154 N C -0.828 174.684 175.510 0.003 0.000 1.236 154 N CA 0.261 53.302 53.050 -0.014 0.000 0.882 154 N CB 0.544 39.013 38.487 -0.030 0.000 1.066 154 N HN 0.165 nan 8.380 nan 0.000 0.465 155 V N 5.199 125.126 119.914 0.022 0.000 2.455 155 V HA 0.169 4.289 4.120 0.000 0.000 0.273 155 V C 0.596 176.714 176.094 0.040 0.000 1.045 155 V CA -0.438 61.881 62.300 0.032 0.000 0.976 155 V CB 0.179 32.025 31.823 0.038 0.000 0.993 155 V HN 0.470 nan 8.190 nan 0.000 0.475 156 L N 4.360 125.600 121.223 0.029 0.000 2.421 156 L HA 0.639 4.979 4.340 0.000 0.000 0.263 156 L C -0.040 176.869 176.870 0.066 0.000 1.122 156 L CA -0.275 54.590 54.840 0.040 0.000 0.804 156 L CB 1.369 43.433 42.059 0.008 0.000 1.150 156 L HN 0.698 nan 8.230 nan 0.000 0.457 157 C N 0.407 119.763 119.300 0.093 0.000 2.811 157 C HA 0.344 4.804 4.460 0.000 0.000 0.352 157 C C 0.311 175.380 174.990 0.132 0.000 1.098 157 C CA -0.389 58.702 59.018 0.122 0.000 1.295 157 C CB 1.415 29.256 27.740 0.168 0.000 1.758 157 C HN 0.885 nan 8.230 nan 0.000 0.488 158 T N 4.949 119.580 114.554 0.128 0.000 2.765 158 T HA 0.019 4.369 4.350 0.000 0.000 0.275 158 T C 1.330 176.131 174.700 0.169 0.000 1.007 158 T CA 0.846 63.017 62.100 0.118 0.000 1.175 158 T CB 0.668 69.615 68.868 0.132 0.000 0.993 158 T HN 0.856 nan 8.240 nan 0.000 0.510 159 S N 2.800 118.539 115.700 0.065 0.000 2.414 159 S HA 0.004 4.474 4.470 0.000 0.000 0.227 159 S C 1.234 175.715 174.600 -0.199 0.000 1.022 159 S CA 0.250 58.436 58.200 -0.022 0.000 0.958 159 S CB 0.021 63.181 63.200 -0.068 0.000 0.797 159 S HN 0.690 nan 8.310 nan 0.000 0.493 160 N N 1.266 119.875 118.700 -0.150 0.000 2.711 160 N HA 0.260 5.000 4.740 0.000 0.000 0.263 160 N C -3.195 172.204 175.510 -0.186 0.000 1.667 160 N CA -1.768 51.159 53.050 -0.206 0.000 0.785 160 N CB 0.885 39.256 38.487 -0.194 0.000 1.231 160 N HN 0.070 nan 8.380 nan 0.000 0.503 161 P HA 0.006 nan 4.420 nan 0.000 0.268 161 P C 0.591 177.846 177.300 -0.076 0.000 1.205 161 P CA -0.049 63.013 63.100 -0.063 0.000 0.771 161 P CB 0.928 32.685 31.700 0.095 0.000 0.858 162 Y N 0.428 120.784 120.300 0.092 0.000 2.207 162 Y HA -0.144 4.407 4.550 0.000 0.000 0.287 162 Y C 1.807 177.745 175.900 0.064 0.000 1.156 162 Y CA 1.373 59.517 58.100 0.073 0.000 1.182 162 Y CB -0.435 38.066 38.460 0.070 0.000 0.979 162 Y HN 0.421 nan 8.280 nan 0.000 0.521 163 E N 0.521 120.849 120.200 0.213 0.000 1.932 163 E HA 0.123 4.473 4.350 0.000 0.000 0.259 163 E C 0.760 177.435 176.600 0.125 0.000 1.099 163 E CA -0.058 56.428 56.400 0.144 0.000 0.970 163 E CB 0.228 30.007 29.700 0.132 0.000 1.143 163 E HN 0.204 nan 8.360 nan 0.000 0.441 164 S N 3.196 118.962 115.700 0.109 0.000 2.407 164 S HA -0.272 4.198 4.470 0.000 0.000 0.235 164 S C 1.852 176.535 174.600 0.140 0.000 1.036 164 S CA 1.536 59.809 58.200 0.121 0.000 1.013 164 S CB -0.128 63.134 63.200 0.103 0.000 0.820 164 S HN 0.713 nan 8.310 nan 0.000 0.476 165 Q N 1.158 121.024 119.800 0.110 0.000 2.226 165 Q HA -0.041 4.300 4.340 0.000 0.000 0.204 165 Q C 1.905 177.983 176.000 0.129 0.000 0.975 165 Q CA 1.147 57.014 55.803 0.108 0.000 0.866 165 Q CB -0.674 28.109 28.738 0.075 0.000 0.915 165 Q HN 0.494 nan 8.270 nan 0.000 0.440 166 L N 0.482 121.788 121.223 0.137 0.000 2.275 166 L HA -0.126 4.214 4.340 0.000 0.000 0.215 166 L C 2.824 179.798 176.870 0.173 0.000 1.119 166 L CA 1.008 55.933 54.840 0.141 0.000 0.790 166 L CB -0.811 41.329 42.059 0.135 0.000 0.919 166 L HN 0.407 nan 8.230 nan 0.000 0.443 167 H N 0.783 119.919 119.070 0.110 0.000 2.319 167 H HA -0.224 4.332 4.556 0.000 0.000 0.299 167 H C 2.130 177.558 175.328 0.167 0.000 1.092 167 H CA 1.801 57.920 56.048 0.118 0.000 1.302 167 H CB 0.344 30.143 29.762 0.061 0.000 1.373 167 H HN 0.343 nan 8.280 nan 0.000 0.497 168 A N 1.089 124.002 122.820 0.155 0.000 1.892 168 A HA -0.231 4.089 4.320 0.000 0.000 0.218 168 A C 2.378 180.016 177.584 0.090 0.000 1.188 168 A CA 2.074 54.193 52.037 0.137 0.000 0.631 168 A CB -0.598 18.489 19.000 0.144 0.000 0.822 168 A HN 0.650 nan 8.150 nan 0.000 0.447 169 E N -0.634 119.626 120.200 0.099 0.000 2.047 169 E HA -0.043 4.307 4.350 0.000 0.000 0.191 169 E C 2.399 179.126 176.600 0.212 0.000 0.987 169 E CA 0.818 57.297 56.400 0.132 0.000 0.799 169 E CB -0.295 29.506 29.700 0.167 0.000 0.752 169 E HN 0.613 nan 8.360 nan 0.000 0.449 170 A N 0.995 123.928 122.820 0.188 0.000 1.908 170 A HA -0.231 4.089 4.320 0.000 0.000 0.218 170 A C 2.074 179.748 177.584 0.151 0.000 1.181 170 A CA 1.512 53.693 52.037 0.240 0.000 0.627 170 A CB -0.791 18.318 19.000 0.181 0.000 0.818 170 A HN 0.412 nan 8.150 nan 0.000 0.445 171 Y N 0.682 120.887 120.300 -0.159 0.000 2.181 171 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 171 Y C 2.265 178.109 175.900 -0.093 0.000 1.146 171 Y CA 1.996 59.975 58.100 -0.201 0.000 1.164 171 Y CB -0.492 37.729 38.460 -0.398 0.000 0.982 171 Y HN 0.550 nan 8.280 nan 0.000 0.515 172 E N -0.831 119.201 120.200 -0.280 0.000 2.058 172 E HA -0.284 4.066 4.350 0.000 0.000 0.194 172 E C 1.955 178.281 176.600 -0.457 0.000 0.997 172 E CA 1.929 58.067 56.400 -0.437 0.000 0.801 172 E CB -0.655 28.834 29.700 -0.352 0.000 0.746 172 E HN 0.644 nan 8.360 nan 0.000 0.450 173 W N 0.345 121.562 121.300 -0.138 0.000 2.388 173 W HA -0.016 4.644 4.660 0.000 0.000 0.294 173 W C 2.547 178.948 176.519 -0.195 0.000 1.212 173 W CA 0.954 58.226 57.345 -0.122 0.000 1.271 173 W CB -0.165 29.315 29.460 0.033 0.000 1.126 173 W HN 0.202 nan 8.180 nan 0.000 0.535 174 A N 0.285 123.114 122.820 0.015 0.000 1.902 174 A HA -0.225 4.095 4.320 0.000 0.000 0.217 174 A C 1.939 179.460 177.584 -0.105 0.000 1.181 174 A CA 1.910 53.928 52.037 -0.032 0.000 0.623 174 A CB -0.749 18.265 19.000 0.024 0.000 0.818 174 A HN 0.293 nan 8.150 nan 0.000 0.443 175 K N -0.180 120.063 120.400 -0.262 0.000 2.057 175 K HA -0.125 4.195 4.320 0.000 0.000 0.206 175 K C 2.012 178.498 176.600 -0.190 0.000 1.050 175 K CA 1.489 57.612 56.287 -0.274 0.000 0.935 175 K CB -0.147 32.054 32.500 -0.497 0.000 0.715 175 K HN 0.422 nan 8.250 nan 0.000 0.439 176 K N 0.416 120.681 120.400 -0.224 0.000 2.057 176 K HA -0.088 4.232 4.320 0.000 0.000 0.206 176 K C 2.117 178.687 176.600 -0.049 0.000 1.050 176 K CA 1.399 57.576 56.287 -0.184 0.000 0.935 176 K CB -0.106 32.187 32.500 -0.346 0.000 0.715 176 K HN 0.181 nan 8.250 nan 0.000 0.439 177 I N 0.498 121.056 120.570 -0.020 0.000 2.226 177 I HA -0.282 3.888 4.170 0.000 0.000 0.245 177 I C 2.640 178.790 176.117 0.055 0.000 1.100 177 I CA 0.889 62.201 61.300 0.020 0.000 1.374 177 I CB -0.306 37.658 38.000 -0.060 0.000 1.057 177 I HN 0.142 nan 8.210 nan 0.000 0.413 178 S N 0.602 116.309 115.700 0.012 0.000 2.359 178 S HA -0.249 4.221 4.470 0.000 0.000 0.224 178 S C 1.937 176.546 174.600 0.015 0.000 1.035 178 S CA 1.844 60.053 58.200 0.015 0.000 1.018 178 S CB -0.212 62.984 63.200 -0.006 0.000 0.876 178 S HN 0.441 nan 8.310 nan 0.000 0.448 179 E N -0.905 119.298 120.200 0.004 0.000 2.106 179 E HA -0.154 4.196 4.350 0.000 0.000 0.192 179 E C 1.997 178.621 176.600 0.040 0.000 0.984 179 E CA 1.139 57.542 56.400 0.006 0.000 0.806 179 E CB -0.211 29.478 29.700 -0.019 0.000 0.750 179 E HN 0.690 nan 8.360 nan 0.000 0.458 180 H N 0.528 119.575 119.070 -0.038 0.000 2.421 180 H HA -0.016 4.540 4.556 0.000 0.000 0.298 180 H C 1.672 176.985 175.328 -0.024 0.000 1.087 180 H CA 1.191 57.223 56.048 -0.027 0.000 1.330 180 H CB 0.062 29.814 29.762 -0.017 0.000 1.388 180 H HN 0.066 nan 8.280 nan 0.000 0.526 181 L N -0.253 120.955 121.223 -0.025 0.000 2.492 181 L HA 0.042 4.382 4.340 0.000 0.000 0.223 181 L C 0.241 177.059 176.870 -0.086 0.000 1.132 181 L CA -0.396 54.394 54.840 -0.085 0.000 0.850 181 L CB -0.092 41.966 42.059 -0.002 0.000 0.966 181 L HN 0.140 nan 8.230 nan 0.000 0.454 182 L N 1.759 122.947 121.223 -0.059 0.000 2.485 182 L HA 0.117 4.457 4.340 0.000 0.000 0.275 182 L C -1.181 175.652 176.870 -0.062 0.000 1.207 182 L CA -1.103 53.710 54.840 -0.045 0.000 0.855 182 L CB -0.369 41.674 42.059 -0.026 0.000 1.114 182 L HN -0.057 nan 8.230 nan 0.000 0.485 211 Y N 4.509 124.789 120.300 -0.034 0.000 2.365 211 Y HA 0.656 5.206 4.550 0.000 0.000 0.340 211 Y C -0.189 175.704 175.900 -0.012 0.000 1.016 211 Y CA -1.138 56.950 58.100 -0.019 0.000 1.196 211 Y CB 0.540 38.996 38.460 -0.007 0.000 1.167 211 Y HN 0.805 nan 8.280 nan 0.000 0.509 212 L N 9.268 130.129 121.223 -0.604 0.000 2.395 212 L HA 0.244 4.584 4.340 0.000 0.000 0.269 212 L C -1.406 175.189 176.870 -0.459 0.000 1.133 212 L CA -1.715 52.888 54.840 -0.395 0.000 0.812 212 L CB 0.873 42.770 42.059 -0.270 0.000 1.125 212 L HN 0.567 nan 8.230 nan 0.000 0.452 213 P HA -0.086 nan 4.420 nan 0.000 0.215 213 P C -0.052 177.240 177.300 -0.014 0.000 1.157 213 P CA 1.188 64.295 63.100 0.011 0.000 0.868 213 P CB 0.266 32.019 31.700 0.088 0.000 0.788 214 R N -1.356 119.134 120.500 -0.016 0.000 2.885 214 R HA 0.334 4.675 4.340 0.000 0.000 0.260 214 R C -0.755 175.544 176.300 -0.001 0.000 1.107 214 R CA -1.072 55.033 56.100 0.007 0.000 0.978 214 R CB 0.842 31.178 30.300 0.061 0.000 1.227 214 R HN -0.181 nan 8.270 nan 0.000 0.473 215 K N 0.533 120.939 120.400 0.010 0.000 2.319 215 K HA 0.191 4.512 4.320 0.000 0.000 0.265 215 K C -0.906 175.750 176.600 0.093 0.000 1.000 215 K CA 0.107 56.410 56.287 0.028 0.000 0.943 215 K CB 0.478 32.981 32.500 0.004 0.000 0.950 215 K HN 0.298 nan 8.250 nan 0.000 0.485 216 F N 1.333 121.243 119.950 -0.067 0.000 2.493 216 F HA 0.356 4.883 4.527 0.000 0.000 0.329 216 F C -0.787 174.981 175.800 -0.052 0.000 1.126 216 F CA -0.711 57.255 58.000 -0.058 0.000 0.937 216 F CB 1.819 40.786 39.000 -0.054 0.000 1.146 216 F HN 0.442 nan 8.300 nan 0.000 0.442 217 K N 3.989 124.177 120.400 -0.352 0.000 2.244 217 K HA 0.654 4.974 4.320 0.000 0.000 0.260 217 K C -1.014 175.425 176.600 -0.269 0.000 0.951 217 K CA -0.796 55.360 56.287 -0.218 0.000 0.826 217 K CB 2.168 34.551 32.500 -0.196 0.000 1.108 217 K HN 0.534 nan 8.250 nan 0.000 0.433 218 T N 0.924 115.426 114.554 -0.087 0.000 2.900 218 T HA 0.528 4.878 4.350 0.000 0.000 0.295 218 T C -0.596 174.096 174.700 -0.013 0.000 1.044 218 T CA -0.834 61.248 62.100 -0.029 0.000 0.995 218 T CB 1.843 70.793 68.868 0.137 0.000 1.072 218 T HN 0.764 nan 8.240 nan 0.000 0.473 219 T N -1.570 112.980 114.554 -0.007 0.000 2.864 219 T HA 0.758 5.108 4.350 0.000 0.000 0.299 219 T C -1.382 173.346 174.700 0.046 0.000 1.166 219 T CA -0.732 61.369 62.100 0.000 0.000 1.007 219 T CB 1.401 70.236 68.868 -0.055 0.000 1.219 219 T HN 0.363 nan 8.240 nan 0.000 0.506 220 V N 1.852 121.793 119.914 0.044 0.000 2.443 220 V HA 0.610 4.730 4.120 0.000 0.000 0.293 220 V C -0.463 175.690 176.094 0.099 0.000 1.021 220 V CA -0.689 61.645 62.300 0.057 0.000 0.848 220 V CB 1.466 33.322 31.823 0.056 0.000 0.998 220 V HN 0.935 nan 8.190 nan 0.000 0.424 221 V N 5.890 125.882 119.914 0.129 0.000 2.581 221 V HA 0.569 4.689 4.120 0.000 0.000 0.303 221 V C -0.244 175.993 176.094 0.238 0.000 1.041 221 V CA -0.605 61.792 62.300 0.162 0.000 0.907 221 V CB 2.143 34.064 31.823 0.163 0.000 0.994 221 V HN 0.696 nan 8.190 nan 0.000 0.442 222 I N 5.175 125.890 120.570 0.241 0.000 2.405 222 I HA 0.359 4.530 4.170 0.000 0.000 0.280 222 I C -2.492 173.799 176.117 0.290 0.000 1.027 222 I CA -1.867 59.577 61.300 0.240 0.000 1.161 222 I CB 1.774 39.894 38.000 0.200 0.000 1.300 222 I HN 0.400 nan 8.210 nan 0.000 0.463 223 P HA 0.030 nan 4.420 nan 0.000 0.269 223 P C -1.932 175.530 177.300 0.269 0.000 1.217 223 P CA -0.752 62.525 63.100 0.295 0.000 0.783 223 P CB 0.067 31.816 31.700 0.082 0.000 0.898 224 P HA 0.049 nan 4.420 nan 0.000 0.256 224 P C -0.398 177.224 177.300 0.537 0.000 1.384 224 P CA 0.489 63.794 63.100 0.342 0.000 0.879 224 P CB 0.435 32.279 31.700 0.240 0.000 1.403 225 Q N 0.777 120.861 119.800 0.473 0.000 2.257 225 Q HA 0.276 4.616 4.340 0.000 0.000 0.255 225 Q C 0.133 176.254 176.000 0.201 0.000 0.920 225 Q CA -0.306 55.688 55.803 0.318 0.000 0.927 225 Q CB 0.805 29.626 28.738 0.140 0.000 1.229 225 Q HN -0.142 nan 8.270 nan 0.000 0.433 226 N N 1.835 120.513 118.700 -0.035 0.000 2.467 226 N HA -0.031 4.710 4.740 0.000 0.000 0.278 226 N C 0.052 175.464 175.510 -0.163 0.000 1.306 226 N CA -0.073 52.761 53.050 -0.359 0.000 0.905 226 N CB 0.440 38.443 38.487 -0.807 0.000 1.236 226 N HN 0.574 nan 8.380 nan 0.000 0.509 227 D N 0.042 120.405 120.400 -0.062 0.000 2.182 227 D HA -0.209 4.431 4.640 0.000 0.000 0.201 227 D C 1.557 177.825 176.300 -0.053 0.000 0.986 227 D CA 0.919 54.895 54.000 -0.040 0.000 0.847 227 D CB -0.307 40.480 40.800 -0.022 0.000 0.942 227 D HN 0.537 nan 8.370 nan 0.000 0.467 228 I N -2.466 118.064 120.570 -0.066 0.000 3.444 228 I HA 0.104 4.275 4.170 0.000 0.000 0.287 228 I C -0.235 175.823 176.117 -0.098 0.000 1.302 228 I CA -0.282 60.979 61.300 -0.065 0.000 1.368 228 I CB -0.875 37.098 38.000 -0.045 0.000 1.048 228 I HN -0.297 nan 8.210 nan 0.000 0.487 229 D N 1.257 121.579 120.400 -0.130 0.000 2.812 229 D HA -0.172 4.468 4.640 0.000 0.000 0.237 229 D C 1.083 177.282 176.300 -0.168 0.000 1.162 229 D CA 1.025 54.946 54.000 -0.132 0.000 0.740 229 D CB -0.625 40.129 40.800 -0.077 0.000 1.000 229 D HN 0.614 nan 8.370 nan 0.000 0.416 230 L N -0.680 120.382 121.223 -0.268 0.000 2.129 230 L HA -0.153 4.187 4.340 0.000 0.000 0.212 230 L C 1.999 178.647 176.870 -0.371 0.000 1.087 230 L CA 1.551 56.191 54.840 -0.334 0.000 0.757 230 L CB -0.592 41.221 42.059 -0.410 0.000 0.896 230 L HN 0.280 nan 8.230 nan 0.000 0.434 231 H N 0.312 119.305 119.070 -0.128 0.000 2.567 231 H HA 0.218 4.774 4.556 0.000 0.000 0.276 231 H C 1.944 177.199 175.328 -0.122 0.000 1.016 231 H CA 0.873 56.854 56.048 -0.111 0.000 1.186 231 H CB 0.085 29.799 29.762 -0.080 0.000 1.351 231 H HN 0.628 nan 8.280 nan 0.000 0.605 232 A N 0.278 123.056 122.820 -0.071 0.000 2.308 232 A HA 0.059 4.379 4.320 0.000 0.000 0.217 232 A C 0.680 178.178 177.584 -0.144 0.000 1.216 232 A CA -0.256 51.727 52.037 -0.090 0.000 0.864 232 A CB 0.198 19.149 19.000 -0.081 0.000 0.902 232 A HN 0.208 nan 8.150 nan 0.000 0.499 233 N N -0.256 118.330 118.700 -0.189 0.000 2.335 233 N HA 0.148 4.888 4.740 0.000 0.000 0.304 233 N C -0.680 174.622 175.510 -0.346 0.000 1.135 233 N CA -0.571 52.324 53.050 -0.258 0.000 0.817 233 N CB 1.474 39.814 38.487 -0.245 0.000 1.294 233 N HN 0.087 nan 8.380 nan 0.000 0.497 234 D N 0.681 120.783 120.400 -0.497 0.000 2.117 234 D HA -0.094 4.547 4.640 0.000 0.000 0.197 234 D C 0.417 176.359 176.300 -0.597 0.000 0.987 234 D CA 1.493 55.092 54.000 -0.669 0.000 0.829 234 D CB 0.579 40.564 40.800 -1.358 0.000 0.961 234 D HN 0.417 nan 8.370 nan 0.000 0.460 235 M N 0.670 119.946 119.600 -0.539 0.000 2.267 235 M HA 0.243 4.723 4.480 0.000 0.000 0.289 235 M C -2.037 174.032 176.300 -0.384 0.000 1.043 235 M CA -0.509 54.546 55.300 -0.408 0.000 0.928 235 M CB 2.233 34.755 32.600 -0.129 0.000 1.613 235 M HN -0.301 nan 8.290 nan 0.000 0.450 236 N N 4.602 122.980 118.700 -0.536 0.000 2.295 236 N HA 0.456 5.196 4.740 0.000 0.000 0.293 236 N C -2.007 173.126 175.510 -0.628 0.000 1.040 236 N CA -0.324 52.467 53.050 -0.431 0.000 0.840 236 N CB 1.880 40.165 38.487 -0.337 0.000 1.468 236 N HN 0.521 nan 8.380 nan 0.000 0.478 237 F N 1.053 120.833 119.950 -0.282 0.000 2.347 237 F HA 0.288 4.816 4.527 0.000 0.000 0.366 237 F C 0.409 176.111 175.800 -0.164 0.000 1.107 237 F CA -0.804 56.960 58.000 -0.394 0.000 1.058 237 F CB 1.180 39.589 39.000 -0.985 0.000 1.236 237 F HN 0.050 nan 8.300 nan 0.000 0.456 238 V N 4.106 124.075 119.914 0.091 0.000 2.389 238 V HA 0.440 4.560 4.120 0.000 0.000 0.264 238 V C 0.572 176.871 176.094 0.341 0.000 1.049 238 V CA -0.915 61.462 62.300 0.128 0.000 0.932 238 V CB 0.617 32.328 31.823 -0.186 0.000 1.011 238 V HN 0.823 nan 8.190 nan 0.000 0.475 239 A N 7.421 130.482 122.820 0.401 0.000 2.520 239 A HA 0.474 4.794 4.320 0.000 0.000 0.245 239 A C -0.182 177.461 177.584 0.099 0.000 1.072 239 A CA 0.067 52.258 52.037 0.256 0.000 0.761 239 A CB -0.133 19.014 19.000 0.245 0.000 1.004 239 A HN 0.620 nan 8.150 nan 0.000 0.499 240 I N 1.929 122.501 120.570 0.005 0.000 2.389 240 I HA 0.532 4.702 4.170 0.000 0.000 0.288 240 I C 0.445 176.559 176.117 -0.005 0.000 0.999 240 I CA -0.119 61.214 61.300 0.055 0.000 1.129 240 I CB 0.972 39.078 38.000 0.177 0.000 1.288 240 I HN 0.730 nan 8.210 nan 0.000 0.444 241 A N 6.107 128.936 122.820 0.014 0.000 2.355 241 A HA 0.830 5.150 4.320 0.000 0.000 0.324 241 A C -0.564 177.025 177.584 0.009 0.000 1.117 241 A CA -0.551 51.489 52.037 0.006 0.000 0.785 241 A CB 1.728 20.745 19.000 0.028 0.000 1.254 241 A HN 0.713 nan 8.150 nan 0.000 0.453 242 E N 0.512 120.715 120.200 0.005 0.000 2.256 242 E HA 0.360 4.710 4.350 0.000 0.000 0.268 242 E C -0.907 175.699 176.600 0.009 0.000 0.877 242 E CA -0.742 55.660 56.400 0.003 0.000 0.757 242 E CB 1.320 31.017 29.700 -0.005 0.000 1.183 242 E HN 0.791 nan 8.360 nan 0.000 0.418 243 N N 1.806 120.513 118.700 0.011 0.000 2.721 243 N HA -0.277 4.463 4.740 0.000 0.000 0.249 243 N C 0.572 176.094 175.510 0.021 0.000 1.072 243 N CA 0.252 53.310 53.050 0.014 0.000 0.710 243 N CB -0.754 37.739 38.487 0.010 0.000 0.993 243 N HN 0.943 nan 8.380 nan 0.000 0.547 244 G N 0.060 108.877 108.800 0.028 0.000 2.155 244 G HA2 -0.393 3.568 3.960 0.000 0.000 0.257 244 G HA3 -0.393 3.568 3.960 0.000 0.000 0.257 244 G C -0.075 174.849 174.900 0.039 0.000 0.983 244 G CA 1.046 46.169 45.100 0.038 0.000 0.676 244 G HN 0.779 nan 8.290 nan 0.000 0.528 245 K N -0.300 120.117 120.400 0.028 0.000 2.324 245 K HA 0.745 5.065 4.320 0.000 0.000 0.253 245 K C -0.356 176.246 176.600 0.005 0.000 0.932 245 K CA -1.335 54.967 56.287 0.025 0.000 0.799 245 K CB 1.651 34.163 32.500 0.020 0.000 1.154 245 K HN 0.001 nan 8.250 nan 0.000 0.425 246 L N 3.695 124.914 121.223 -0.006 0.000 2.416 246 L HA 0.045 4.385 4.340 0.000 0.000 0.272 246 L C 0.906 177.708 176.870 -0.114 0.000 1.161 246 L CA 0.438 55.225 54.840 -0.088 0.000 0.845 246 L CB 1.593 43.576 42.059 -0.126 0.000 1.119 246 L HN 0.730 nan 8.230 nan 0.000 0.464 247 V N 0.141 119.973 119.914 -0.136 0.000 3.484 247 V HA 0.789 4.909 4.120 0.000 0.000 0.252 247 V C 0.592 176.601 176.094 -0.142 0.000 1.282 247 V CA 0.666 62.917 62.300 -0.081 0.000 1.104 247 V CB 0.070 31.902 31.823 0.015 0.000 0.868 247 V HN 0.808 nan 8.190 nan 0.000 0.457 248 G N -0.510 108.123 108.800 -0.277 0.000 2.428 248 G HA2 0.580 4.540 3.960 0.000 0.000 0.304 248 G HA3 0.580 4.540 3.960 0.000 0.000 0.304 248 G C -2.216 172.266 174.900 -0.697 0.000 1.303 248 G CA -0.605 44.179 45.100 -0.527 0.000 0.825 248 G HN 0.073 nan 8.290 nan 0.000 0.484 249 F N 0.069 119.808 119.950 -0.352 0.000 2.578 249 F HA 0.540 5.067 4.527 0.000 0.000 0.311 249 F C -0.240 175.504 175.800 -0.094 0.000 1.094 249 F CA -1.139 56.795 58.000 -0.109 0.000 0.923 249 F CB 2.546 41.571 39.000 0.043 0.000 1.230 249 F HN 0.160 nan 8.300 nan 0.000 0.450 250 N N 2.028 120.854 118.700 0.210 0.000 2.455 250 N HA 0.413 5.153 4.740 0.000 0.000 0.280 250 N C -1.272 174.206 175.510 -0.053 0.000 1.055 250 N CA -0.438 52.667 53.050 0.091 0.000 0.961 250 N CB 1.751 40.191 38.487 -0.078 0.000 1.121 250 N HN 0.521 nan 8.380 nan 0.000 0.476 251 L N 3.123 124.279 121.223 -0.111 0.000 2.282 251 L HA 0.527 4.867 4.340 0.000 0.000 0.288 251 L C -1.386 175.262 176.870 -0.371 0.000 1.033 251 L CA -0.403 54.229 54.840 -0.347 0.000 0.807 251 L CB 0.676 42.551 42.059 -0.308 0.000 1.209 251 L HN 0.337 nan 8.230 nan 0.000 0.423 252 L N 5.832 126.781 121.223 -0.457 0.000 2.356 252 L HA 0.716 5.056 4.340 0.000 0.000 0.277 252 L C -0.798 175.746 176.870 -0.544 0.000 0.996 252 L CA -0.275 54.336 54.840 -0.382 0.000 0.822 252 L CB 2.145 44.065 42.059 -0.232 0.000 1.256 252 L HN 0.364 nan 8.230 nan 0.000 0.413 253 V N 1.506 121.039 119.914 -0.634 0.000 2.876 253 V HA 0.812 4.932 4.120 0.000 0.000 0.312 253 V C 0.560 176.397 176.094 -0.428 0.000 1.085 253 V CA 0.003 61.897 62.300 -0.676 0.000 0.945 253 V CB 1.714 32.823 31.823 -1.190 0.000 1.017 253 V HN 0.824 nan 8.190 nan 0.000 0.428 254 G N 2.731 111.307 108.800 -0.373 0.000 2.154 254 G HA2 -0.071 3.889 3.960 0.000 0.000 0.186 254 G HA3 -0.071 3.889 3.960 0.000 0.000 0.186 254 G C 0.394 175.182 174.900 -0.186 0.000 1.000 254 G CA -0.183 44.762 45.100 -0.259 0.000 0.664 254 G HN 1.375 nan 8.290 nan 0.000 0.513 255 G N -0.554 108.130 108.800 -0.194 0.000 2.507 255 G HA2 0.797 4.758 3.960 0.000 0.000 0.271 255 G HA3 0.797 4.758 3.960 0.000 0.000 0.271 255 G C 0.323 175.122 174.900 -0.168 0.000 1.189 255 G CA -0.021 45.002 45.100 -0.129 0.000 0.859 255 G HN 1.598 nan 8.290 nan 0.000 0.542 256 G N -0.451 108.270 108.800 -0.132 0.000 2.503 256 G HA2 0.379 4.339 3.960 0.000 0.000 0.305 256 G HA3 0.379 4.339 3.960 0.000 0.000 0.305 256 G C 0.031 174.865 174.900 -0.111 0.000 1.575 256 G CA -0.731 44.281 45.100 -0.146 0.000 0.890 256 G HN 0.602 nan 8.290 nan 0.000 0.612 257 L N 0.774 121.941 121.223 -0.093 0.000 2.609 257 L HA 0.284 4.624 4.340 0.000 0.000 0.230 257 L C 1.697 178.528 176.870 -0.065 0.000 1.087 257 L CA 0.013 54.807 54.840 -0.076 0.000 0.874 257 L CB 0.606 42.620 42.059 -0.076 0.000 1.114 257 L HN 0.532 nan 8.230 nan 0.000 0.488 258 S N 1.655 117.321 115.700 -0.056 0.000 2.546 258 S HA 0.308 4.778 4.470 0.000 0.000 0.290 258 S C -0.105 174.502 174.600 0.012 0.000 1.290 258 S CA -0.273 57.909 58.200 -0.031 0.000 1.069 258 S CB -0.037 63.152 63.200 -0.019 0.000 0.846 258 S HN 0.265 nan 8.310 nan 0.000 0.495 259 I N 0.982 121.563 120.570 0.018 0.000 3.264 259 I HA 0.724 4.894 4.170 0.000 0.000 0.315 259 I C -0.807 175.342 176.117 0.053 0.000 1.154 259 I CA -1.156 60.211 61.300 0.111 0.000 0.962 259 I CB 2.156 40.276 38.000 0.200 0.000 1.265 259 I HN 0.502 nan 8.210 nan 0.000 0.463 260 E N 1.181 121.455 120.200 0.123 0.000 2.210 260 E HA 0.344 4.694 4.350 0.000 0.000 0.266 260 E C -1.167 175.513 176.600 0.133 0.000 0.883 260 E CA -0.820 55.603 56.400 0.038 0.000 0.761 260 E CB 1.011 30.727 29.700 0.026 0.000 1.156 260 E HN 0.569 nan 8.360 nan 0.000 0.412 261 H N 2.202 121.369 119.070 0.161 0.000 3.094 261 H HA 0.022 4.578 4.556 0.000 0.000 0.320 261 H C 1.239 176.619 175.328 0.086 0.000 1.000 261 H CA 1.633 57.796 56.048 0.193 0.000 1.413 261 H CB 0.845 30.682 29.762 0.124 0.000 1.405 261 H HN 0.948 nan 8.280 nan 0.000 0.586 262 G N 3.589 112.523 108.800 0.224 0.000 2.180 262 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 262 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 262 G C 0.541 175.234 174.900 -0.345 0.000 0.989 262 G CA 0.527 45.571 45.100 -0.094 0.000 0.692 262 G HN 0.686 nan 8.290 nan 0.000 0.526 263 N N 0.401 118.865 118.700 -0.393 0.000 2.589 263 N HA 0.315 5.055 4.740 0.000 0.000 0.232 263 N C 1.271 176.392 175.510 -0.648 0.000 1.015 263 N CA -0.433 52.401 53.050 -0.361 0.000 0.931 263 N CB 0.419 38.823 38.487 -0.139 0.000 1.150 263 N HN 0.360 nan 8.380 nan 0.000 0.512 264 K N 1.627 121.547 120.400 -0.800 0.000 2.574 264 K HA -0.021 4.299 4.320 0.000 0.000 0.193 264 K C 0.823 177.286 176.600 -0.229 0.000 1.035 264 K CA 0.726 56.457 56.287 -0.926 0.000 0.982 264 K CB 0.425 32.535 32.500 -0.650 0.000 0.795 264 K HN 0.420 nan 8.250 nan 0.000 0.491 265 K N 0.733 121.064 120.400 -0.115 0.000 2.426 265 K HA -0.018 4.302 4.320 0.000 0.000 0.193 265 K C 0.656 177.313 176.600 0.095 0.000 1.028 265 K CA 0.547 56.852 56.287 0.030 0.000 1.047 265 K CB 0.432 32.894 32.500 -0.064 0.000 0.821 265 K HN 0.198 nan 8.250 nan 0.000 0.513 266 T N -1.202 113.450 114.554 0.163 0.000 2.918 266 T HA 0.535 4.885 4.350 0.000 0.000 0.286 266 T C -0.639 174.372 174.700 0.520 0.000 1.026 266 T CA -0.821 61.409 62.100 0.217 0.000 1.031 266 T CB 1.082 70.056 68.868 0.176 0.000 1.046 266 T HN 0.149 nan 8.240 nan 0.000 0.479 267 Y N -1.415 119.156 120.300 0.453 0.000 2.662 267 Y HA 0.737 5.287 4.550 0.000 0.000 0.334 267 Y C -0.755 175.175 175.900 0.050 0.000 1.185 267 Y CA -1.908 56.353 58.100 0.269 0.000 1.074 267 Y CB 0.529 39.143 38.460 0.255 0.000 1.330 267 Y HN 0.959 nan 8.280 nan 0.000 0.458 268 A N 2.602 125.529 122.820 0.177 0.000 2.316 268 A HA 0.842 5.163 4.320 0.000 0.000 0.284 268 A C -0.367 177.285 177.584 0.114 0.000 1.115 268 A CA -0.686 51.380 52.037 0.047 0.000 0.812 268 A CB 0.910 19.891 19.000 -0.033 0.000 1.064 268 A HN 0.834 nan 8.150 nan 0.000 0.489 269 R N 0.494 121.019 120.500 0.042 0.000 2.698 269 R HA 0.530 4.871 4.340 0.000 0.000 0.275 269 R C -0.509 175.785 176.300 -0.009 0.000 1.001 269 R CA -0.163 55.960 56.100 0.038 0.000 0.896 269 R CB 1.793 32.143 30.300 0.082 0.000 1.218 269 R HN 0.869 nan 8.270 nan 0.000 0.462 270 T N 0.271 114.813 114.554 -0.021 0.000 2.874 270 T HA 0.626 4.977 4.350 0.000 0.000 0.281 270 T C 0.404 175.171 174.700 0.111 0.000 0.994 270 T CA -0.748 61.367 62.100 0.025 0.000 1.015 270 T CB 1.513 70.244 68.868 -0.229 0.000 1.028 270 T HN 0.624 nan 8.240 nan 0.000 0.523 271 A N 1.480 124.498 122.820 0.330 0.000 2.371 271 A HA 0.575 4.896 4.320 0.000 0.000 0.257 271 A C 0.461 178.102 177.584 0.095 0.000 1.089 271 A CA -0.690 51.393 52.037 0.076 0.000 0.794 271 A CB -0.012 18.930 19.000 -0.096 0.000 1.029 271 A HN 0.792 nan 8.150 nan 0.000 0.488 272 S N 1.106 116.812 115.700 0.009 0.000 2.489 272 S HA 0.290 4.760 4.470 0.000 0.000 0.291 272 S C -0.258 174.404 174.600 0.103 0.000 1.151 272 S CA -0.543 57.708 58.200 0.084 0.000 1.082 272 S CB 0.986 64.265 63.200 0.133 0.000 1.019 272 S HN 0.724 nan 8.310 nan 0.000 0.492 273 E N 1.489 121.774 120.200 0.141 0.000 2.324 273 E HA 0.101 4.452 4.350 0.000 0.000 0.271 273 E C -0.328 176.406 176.600 0.223 0.000 1.028 273 E CA -0.003 56.477 56.400 0.133 0.000 0.890 273 E CB 0.366 30.150 29.700 0.141 0.000 1.004 273 E HN 0.501 nan 8.360 nan 0.000 0.431 274 F N 1.153 120.948 119.950 -0.259 0.000 2.419 274 F HA 0.308 4.836 4.527 0.000 0.000 0.283 274 F C 1.215 176.706 175.800 -0.516 0.000 1.044 274 F CA 0.985 58.706 58.000 -0.464 0.000 1.376 274 F CB 0.350 38.892 39.000 -0.764 0.000 1.131 274 F HN 0.632 nan 8.300 nan 0.000 0.585 275 G N -1.743 106.935 108.800 -0.203 0.000 2.359 275 G HA2 0.180 4.140 3.960 0.000 0.000 0.293 275 G HA3 0.180 4.140 3.960 0.000 0.000 0.293 275 G C -2.201 172.829 174.900 0.215 0.000 1.300 275 G CA -0.930 44.180 45.100 0.017 0.000 0.888 275 G HN -0.005 nan 8.290 nan 0.000 0.541 276 Y N 0.274 120.715 120.300 0.235 0.000 2.352 276 Y HA 0.768 5.318 4.550 0.000 0.000 0.326 276 Y C 0.071 176.178 175.900 0.345 0.000 1.166 276 Y CA -0.651 57.593 58.100 0.240 0.000 1.182 276 Y CB 1.374 39.920 38.460 0.145 0.000 1.216 276 Y HN 0.834 nan 8.280 nan 0.000 0.474 277 L N 4.120 125.039 121.223 -0.508 0.000 2.455 277 L HA 0.763 5.103 4.340 0.000 0.000 0.264 277 L C -3.143 173.356 176.870 -0.618 0.000 0.968 277 L CA -2.453 52.216 54.840 -0.286 0.000 0.827 277 L CB 1.959 44.043 42.059 0.041 0.000 1.317 277 L HN 0.368 nan 8.230 nan 0.000 0.407 278 P HA 0.118 nan 4.420 nan 0.000 0.269 278 P C 0.663 177.775 177.300 -0.313 0.000 1.215 278 P CA -0.431 62.529 63.100 -0.233 0.000 0.780 278 P CB 0.776 32.409 31.700 -0.112 0.000 0.898 279 L N 3.401 124.404 121.223 -0.366 0.000 2.051 279 L HA -0.245 4.095 4.340 0.000 0.000 0.214 279 L C 2.069 178.696 176.870 -0.405 0.000 1.076 279 L CA 1.960 56.507 54.840 -0.488 0.000 0.758 279 L CB -1.250 40.559 42.059 -0.417 0.000 0.890 279 L HN 0.530 nan 8.230 nan 0.000 0.433 280 E N -2.365 117.646 120.200 -0.315 0.000 2.265 280 E HA -0.255 4.095 4.350 0.000 0.000 0.196 280 E C 1.153 177.598 176.600 -0.258 0.000 0.996 280 E CA 1.460 57.698 56.400 -0.269 0.000 0.832 280 E CB -0.515 28.980 29.700 -0.341 0.000 0.756 280 E HN 0.623 nan 8.360 nan 0.000 0.491 281 H N 0.550 119.553 119.070 -0.111 0.000 2.551 281 H HA 0.164 4.720 4.556 0.000 0.000 0.271 281 H C 1.474 176.747 175.328 -0.091 0.000 0.984 281 H CA 0.838 56.830 56.048 -0.093 0.000 1.164 281 H CB 0.286 29.984 29.762 -0.106 0.000 1.437 281 H HN 0.180 nan 8.280 nan 0.000 0.550 282 T N 1.599 116.103 114.554 -0.083 0.000 2.597 282 T HA -0.168 4.182 4.350 0.000 0.000 0.267 282 T C 2.345 176.966 174.700 -0.131 0.000 1.053 282 T CA 1.223 63.211 62.100 -0.187 0.000 1.165 282 T CB -0.308 68.215 68.868 -0.575 0.000 0.863 282 T HN 0.264 nan 8.240 nan 0.000 0.427 283 L N 0.638 121.791 121.223 -0.117 0.000 2.093 283 L HA -0.057 4.283 4.340 0.000 0.000 0.208 283 L C 3.104 179.921 176.870 -0.089 0.000 1.085 283 L CA 1.149 55.837 54.840 -0.254 0.000 0.755 283 L CB -0.789 40.950 42.059 -0.534 0.000 0.904 283 L HN 0.277 nan 8.230 nan 0.000 0.435 284 A N -0.204 122.613 122.820 -0.006 0.000 1.902 284 A HA -0.129 4.191 4.320 0.000 0.000 0.217 284 A C 2.344 179.974 177.584 0.075 0.000 1.181 284 A CA 1.636 53.703 52.037 0.050 0.000 0.623 284 A CB -0.724 18.298 19.000 0.037 0.000 0.818 284 A HN 0.185 nan 8.150 nan 0.000 0.443 285 V N -0.201 119.772 119.914 0.098 0.000 2.358 285 V HA -0.209 3.911 4.120 0.000 0.000 0.246 285 V C 3.058 179.304 176.094 0.253 0.000 1.047 285 V CA 1.804 64.209 62.300 0.175 0.000 1.035 285 V CB -1.181 30.795 31.823 0.254 0.000 0.658 285 V HN 0.613 nan 8.190 nan 0.000 0.452 286 A N -0.366 122.628 122.820 0.289 0.000 1.883 286 A HA -0.305 4.015 4.320 0.000 0.000 0.217 286 A C 2.287 179.995 177.584 0.207 0.000 1.186 286 A CA 2.200 54.441 52.037 0.339 0.000 0.624 286 A CB -0.563 18.596 19.000 0.264 0.000 0.822 286 A HN 0.620 nan 8.150 nan 0.000 0.444 287 E N -0.324 119.996 120.200 0.199 0.000 2.077 287 E HA -0.117 4.233 4.350 0.000 0.000 0.193 287 E C 2.155 178.769 176.600 0.023 0.000 0.989 287 E CA 0.987 57.452 56.400 0.109 0.000 0.800 287 E CB -0.254 29.561 29.700 0.192 0.000 0.746 287 E HN 0.544 nan 8.360 nan 0.000 0.452 288 A N 0.440 123.289 122.820 0.050 0.000 1.933 288 A HA -0.143 4.177 4.320 0.000 0.000 0.218 288 A C 2.384 179.964 177.584 -0.006 0.000 1.175 288 A CA 1.424 53.462 52.037 0.001 0.000 0.628 288 A CB -0.623 18.393 19.000 0.027 0.000 0.814 288 A HN 0.228 nan 8.150 nan 0.000 0.444 289 V N -0.511 119.466 119.914 0.105 0.000 2.307 289 V HA -0.222 3.898 4.120 0.000 0.000 0.245 289 V C 2.585 178.721 176.094 0.070 0.000 1.045 289 V CA 1.956 64.382 62.300 0.210 0.000 1.024 289 V CB -0.736 31.249 31.823 0.269 0.000 0.651 289 V HN 0.372 nan 8.190 nan 0.000 0.449 290 V N 0.961 120.793 119.914 -0.137 0.000 2.287 290 V HA -0.283 3.837 4.120 0.000 0.000 0.248 290 V C 2.829 178.761 176.094 -0.271 0.000 1.053 290 V CA 2.706 64.743 62.300 -0.439 0.000 1.027 290 V CB -1.191 30.338 31.823 -0.490 0.000 0.646 290 V HN 0.849 nan 8.190 nan 0.000 0.447 291 T N -3.140 111.296 114.554 -0.197 0.000 2.821 291 T HA -0.197 4.154 4.350 0.000 0.000 0.267 291 T C 1.797 176.344 174.700 -0.255 0.000 1.046 291 T CA 1.942 63.931 62.100 -0.185 0.000 1.139 291 T CB -0.711 68.068 68.868 -0.148 0.000 0.871 291 T HN 0.442 nan 8.240 nan 0.000 0.454 292 T N 1.835 116.164 114.554 -0.376 0.000 2.746 292 T HA -0.119 4.231 4.350 0.000 0.000 0.267 292 T C 2.044 176.419 174.700 -0.543 0.000 1.039 292 T CA 1.619 63.250 62.100 -0.782 0.000 1.142 292 T CB -0.440 67.705 68.868 -1.206 0.000 0.866 292 T HN 0.476 nan 8.240 nan 0.000 0.444 293 Q N 1.702 121.437 119.800 -0.108 0.000 2.084 293 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 293 Q C 2.243 178.300 176.000 0.095 0.000 0.978 293 Q CA 1.573 57.492 55.803 0.192 0.000 0.844 293 Q CB -0.404 28.541 28.738 0.345 0.000 0.898 293 Q HN 0.463 nan 8.270 nan 0.000 0.426 294 R N -0.186 120.300 120.500 -0.024 0.000 2.083 294 R HA -0.165 4.175 4.340 0.000 0.000 0.237 294 R C 1.053 177.386 176.300 0.055 0.000 1.137 294 R CA 1.937 58.032 56.100 -0.009 0.000 0.951 294 R CB -0.293 29.967 30.300 -0.067 0.000 0.851 294 R HN 0.343 nan 8.270 nan 0.000 0.434 295 D N -0.617 119.800 120.400 0.027 0.000 2.123 295 D HA -0.143 4.497 4.640 0.000 0.000 0.200 295 D C 1.652 178.164 176.300 0.353 0.000 0.976 295 D CA 0.953 55.036 54.000 0.138 0.000 0.831 295 D CB -0.320 40.530 40.800 0.084 0.000 0.974 295 D HN 0.363 nan 8.370 nan 0.000 0.469 296 W N 1.890 123.208 121.300 0.030 0.000 2.770 296 W HA 0.306 4.966 4.660 0.000 0.000 0.256 296 W C 1.290 177.873 176.519 0.108 0.000 1.291 296 W CA -0.615 56.767 57.345 0.062 0.000 1.396 296 W CB -1.042 28.453 29.460 0.059 0.000 1.114 296 W HN -0.207 nan 8.180 nan 0.000 0.637 297 G N 1.923 110.922 108.800 0.332 0.000 2.391 297 G HA2 -0.162 3.798 3.960 0.000 0.000 0.234 297 G HA3 -0.162 3.798 3.960 0.000 0.000 0.234 297 G C 0.350 175.362 174.900 0.187 0.000 1.284 297 G CA -0.387 44.864 45.100 0.252 0.000 0.873 297 G HN -0.022 nan 8.290 nan 0.000 0.549 298 N N 1.112 119.906 118.700 0.157 0.000 2.365 298 N HA -0.049 4.691 4.740 0.000 0.000 0.265 298 N C 1.487 177.049 175.510 0.086 0.000 1.288 298 N CA -0.243 52.867 53.050 0.100 0.000 0.869 298 N CB 0.509 39.034 38.487 0.063 0.000 1.071 298 N HN 0.418 nan 8.380 nan 0.000 0.480 299 R N 2.453 122.997 120.500 0.073 0.000 2.115 299 R HA -0.030 4.311 4.340 0.000 0.000 0.226 299 R C 1.395 177.724 176.300 0.049 0.000 1.100 299 R CA 1.153 57.293 56.100 0.067 0.000 0.980 299 R CB -0.669 29.666 30.300 0.059 0.000 0.875 299 R HN 0.595 nan 8.270 nan 0.000 0.445 300 T N 0.527 115.099 114.554 0.031 0.000 2.739 300 T HA -0.068 4.282 4.350 0.000 0.000 0.246 300 T C 0.510 175.216 174.700 0.011 0.000 1.058 300 T CA 0.490 62.600 62.100 0.017 0.000 1.184 300 T CB -0.330 68.541 68.868 0.005 0.000 0.887 300 T HN 0.077 nan 8.240 nan 0.000 0.408 301 D N 1.035 121.431 120.400 -0.006 0.000 2.325 301 D HA 0.177 4.817 4.640 0.000 0.000 0.251 301 D C 1.119 177.406 176.300 -0.021 0.000 1.196 301 D CA -0.410 53.575 54.000 -0.025 0.000 0.866 301 D CB 0.934 41.698 40.800 -0.059 0.000 1.101 301 D HN 0.185 nan 8.370 nan 0.000 0.476 302 R N 3.490 123.987 120.500 -0.005 0.000 2.152 302 R HA -0.086 4.254 4.340 0.000 0.000 0.232 302 R C 0.982 177.274 176.300 -0.014 0.000 1.117 302 R CA 1.226 57.334 56.100 0.013 0.000 0.981 302 R CB 0.116 30.433 30.300 0.030 0.000 0.870 302 R HN 0.293 nan 8.270 nan 0.000 0.451 303 K N -0.101 120.260 120.400 -0.065 0.000 2.555 303 K HA -0.027 4.293 4.320 0.000 0.000 0.193 303 K C 0.945 177.353 176.600 -0.320 0.000 1.032 303 K CA 0.732 56.947 56.287 -0.119 0.000 1.004 303 K CB 0.009 32.431 32.500 -0.131 0.000 0.804 303 K HN 0.304 nan 8.250 nan 0.000 0.496 304 N N -0.188 118.330 118.700 -0.304 0.000 2.194 304 N HA 0.118 4.858 4.740 0.000 0.000 0.231 304 N C 0.733 176.209 175.510 -0.058 0.000 1.247 304 N CA 0.063 52.794 53.050 -0.532 0.000 0.884 304 N CB 0.694 38.953 38.487 -0.379 0.000 1.146 304 N HN 0.078 nan 8.380 nan 0.000 0.516 305 A N 0.685 123.541 122.820 0.060 0.000 2.016 305 A HA 0.016 4.336 4.320 0.000 0.000 0.217 305 A C 1.203 178.914 177.584 0.212 0.000 1.162 305 A CA 0.596 52.716 52.037 0.138 0.000 0.662 305 A CB -0.074 18.985 19.000 0.098 0.000 0.812 305 A HN 0.170 nan 8.150 nan 0.000 0.450 306 K N 0.296 120.858 120.400 0.271 0.000 2.494 306 K HA 0.102 4.422 4.320 0.000 0.000 0.273 306 K C 1.122 177.814 176.600 0.154 0.000 0.970 306 K CA 1.037 57.433 56.287 0.181 0.000 0.963 306 K CB 0.276 32.844 32.500 0.113 0.000 0.913 306 K HN 0.227 nan 8.250 nan 0.000 0.502 307 T N 3.442 118.045 114.554 0.081 0.000 2.759 307 T HA -0.220 4.130 4.350 0.000 0.000 0.269 307 T C 1.329 176.008 174.700 -0.034 0.000 1.042 307 T CA 1.961 64.099 62.100 0.064 0.000 1.140 307 T CB -0.272 68.588 68.868 -0.013 0.000 0.864 307 T HN 0.725 nan 8.240 nan 0.000 0.455 308 K N 0.495 120.801 120.400 -0.157 0.000 2.113 308 K HA -0.203 4.118 4.320 0.000 0.000 0.208 308 K C 1.768 178.289 176.600 -0.132 0.000 1.047 308 K CA 1.730 57.890 56.287 -0.212 0.000 0.928 308 K CB -0.632 31.649 32.500 -0.364 0.000 0.716 308 K HN 0.336 nan 8.250 nan 0.000 0.446 309 Y N 2.314 122.653 120.300 0.065 0.000 2.286 309 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 309 Y C 2.769 178.762 175.900 0.155 0.000 1.124 309 Y CA 1.307 59.468 58.100 0.101 0.000 1.178 309 Y CB -0.689 37.782 38.460 0.018 0.000 1.010 309 Y HN 0.086 nan 8.280 nan 0.000 0.536 310 T N 0.779 115.521 114.554 0.313 0.000 2.684 310 T HA -0.184 4.166 4.350 0.000 0.000 0.267 310 T C 2.132 177.040 174.700 0.346 0.000 1.036 310 T CA 1.368 63.680 62.100 0.352 0.000 1.148 310 T CB -0.627 68.511 68.868 0.450 0.000 0.863 310 T HN 0.218 nan 8.240 nan 0.000 0.436 311 L N 0.794 122.152 121.223 0.225 0.000 2.042 311 L HA -0.112 4.228 4.340 0.000 0.000 0.210 311 L C 2.888 179.870 176.870 0.187 0.000 1.076 311 L CA 1.274 56.217 54.840 0.172 0.000 0.749 311 L CB -0.465 41.599 42.059 0.008 0.000 0.893 311 L HN 0.230 nan 8.230 nan 0.000 0.432 312 E N -0.425 119.888 120.200 0.188 0.000 2.208 312 E HA -0.189 4.162 4.350 0.000 0.000 0.193 312 E C 2.160 178.865 176.600 0.174 0.000 0.988 312 E CA 0.729 57.236 56.400 0.179 0.000 0.828 312 E CB -0.044 29.804 29.700 0.247 0.000 0.763 312 E HN 0.408 nan 8.360 nan 0.000 0.478 313 R N 0.732 121.352 120.500 0.200 0.000 2.062 313 R HA -0.070 4.271 4.340 0.000 0.000 0.226 313 R C 2.357 178.723 176.300 0.111 0.000 1.125 313 R CA 1.371 57.562 56.100 0.151 0.000 0.966 313 R CB 0.167 30.561 30.300 0.157 0.000 0.861 313 R HN 0.163 nan 8.270 nan 0.000 0.433 314 V N -2.927 117.080 119.914 0.155 0.000 3.307 314 V HA 0.401 4.521 4.120 0.000 0.000 0.253 314 V C 0.558 176.737 176.094 0.142 0.000 1.149 314 V CA 0.525 62.889 62.300 0.106 0.000 1.112 314 V CB 0.088 31.976 31.823 0.109 0.000 0.777 314 V HN 0.442 nan 8.190 nan 0.000 0.464 315 G N -0.448 108.459 108.800 0.178 0.000 2.788 315 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 315 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 315 G C -0.125 174.886 174.900 0.184 0.000 1.147 315 G CA -0.366 44.820 45.100 0.143 0.000 0.755 315 G HN 0.585 nan 8.290 nan 0.000 0.634 316 V N 1.756 121.739 119.914 0.115 0.000 2.287 316 V HA -0.169 3.952 4.120 0.000 0.000 0.248 316 V C 2.732 178.802 176.094 -0.040 0.000 1.053 316 V CA 2.753 65.091 62.300 0.063 0.000 1.027 316 V CB -0.412 31.426 31.823 0.025 0.000 0.646 316 V HN 0.790 nan 8.190 nan 0.000 0.447 317 E N 0.052 120.240 120.200 -0.019 0.000 2.110 317 E HA -0.161 4.189 4.350 0.000 0.000 0.193 317 E C 2.316 178.943 176.600 0.045 0.000 0.988 317 E CA 1.788 58.165 56.400 -0.038 0.000 0.804 317 E CB -0.715 28.980 29.700 -0.009 0.000 0.745 317 E HN 0.623 nan 8.360 nan 0.000 0.458 318 T N 1.140 115.775 114.554 0.134 0.000 2.708 318 T HA -0.127 4.223 4.350 0.000 0.000 0.266 318 T C 1.635 176.568 174.700 0.388 0.000 1.037 318 T CA 1.044 63.277 62.100 0.222 0.000 1.146 318 T CB -0.419 68.567 68.868 0.198 0.000 0.865 318 T HN 0.097 nan 8.240 nan 0.000 0.435 319 F N 2.049 122.171 119.950 0.286 0.000 2.146 319 F HA 0.033 4.560 4.527 0.000 0.000 0.298 319 F C 2.340 178.178 175.800 0.063 0.000 1.096 319 F CA 1.220 59.395 58.000 0.292 0.000 1.275 319 F CB -0.197 39.010 39.000 0.344 0.000 1.008 319 F HN -0.035 nan 8.300 nan 0.000 0.480 320 K N 0.244 120.685 120.400 0.069 0.000 2.032 320 K HA -0.185 4.135 4.320 0.000 0.000 0.209 320 K C 2.223 178.869 176.600 0.076 0.000 1.048 320 K CA 1.352 57.502 56.287 -0.228 0.000 0.927 320 K CB -0.456 31.635 32.500 -0.682 0.000 0.712 320 K HN 0.276 nan 8.250 nan 0.000 0.441 321 A N 1.085 123.945 122.820 0.067 0.000 1.940 321 A HA -0.215 4.105 4.320 0.000 0.000 0.219 321 A C 1.987 179.613 177.584 0.070 0.000 1.176 321 A CA 2.010 54.097 52.037 0.084 0.000 0.631 321 A CB -0.593 18.456 19.000 0.083 0.000 0.814 321 A HN 0.531 nan 8.150 nan 0.000 0.446 322 E N -0.133 120.095 120.200 0.047 0.000 2.072 322 E HA -0.097 4.253 4.350 0.000 0.000 0.191 322 E C 1.800 178.336 176.600 -0.107 0.000 0.985 322 E CA 1.421 57.779 56.400 -0.069 0.000 0.801 322 E CB -0.386 29.132 29.700 -0.302 0.000 0.750 322 E HN 0.239 nan 8.360 nan 0.000 0.452 323 V N 0.948 120.846 119.914 -0.027 0.000 2.343 323 V HA -0.248 3.872 4.120 0.000 0.000 0.247 323 V C 2.142 178.272 176.094 0.060 0.000 1.051 323 V CA 2.237 64.589 62.300 0.086 0.000 1.036 323 V CB -0.508 31.561 31.823 0.409 0.000 0.654 323 V HN 0.317 nan 8.190 nan 0.000 0.451 324 E N -0.323 119.924 120.200 0.078 0.000 2.077 324 E HA -0.244 4.106 4.350 0.000 0.000 0.193 324 E C 2.472 179.026 176.600 -0.076 0.000 0.989 324 E CA 1.211 57.571 56.400 -0.066 0.000 0.800 324 E CB -0.194 29.500 29.700 -0.010 0.000 0.746 324 E HN 0.417 nan 8.360 nan 0.000 0.452 325 R N 0.911 121.390 120.500 -0.034 0.000 2.073 325 R HA -0.126 4.214 4.340 0.000 0.000 0.234 325 R C 2.294 178.563 176.300 -0.051 0.000 1.134 325 R CA 1.448 57.526 56.100 -0.036 0.000 0.952 325 R CB 0.033 30.325 30.300 -0.012 0.000 0.850 325 R HN 0.060 nan 8.270 nan 0.000 0.433 326 R N -0.491 119.973 120.500 -0.061 0.000 2.092 326 R HA -0.026 4.314 4.340 0.000 0.000 0.231 326 R C 2.227 178.492 176.300 -0.057 0.000 1.119 326 R CA 1.197 57.260 56.100 -0.062 0.000 0.970 326 R CB -0.207 30.041 30.300 -0.086 0.000 0.864 326 R HN 0.225 nan 8.270 nan 0.000 0.440 327 A N 0.268 123.045 122.820 -0.072 0.000 2.014 327 A HA 0.098 4.418 4.320 0.000 0.000 0.218 327 A C 1.503 179.009 177.584 -0.130 0.000 1.163 327 A CA 1.117 53.099 52.037 -0.091 0.000 0.652 327 A CB -0.300 18.623 19.000 -0.129 0.000 0.808 327 A HN 0.475 nan 8.150 nan 0.000 0.449 328 G N -0.789 107.930 108.800 -0.134 0.000 2.171 328 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 328 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 328 G C 0.088 174.857 174.900 -0.218 0.000 1.039 328 G CA 0.541 45.561 45.100 -0.134 0.000 0.759 328 G HN 1.596 nan 8.290 nan 0.000 0.501 329 I N -4.832 115.565 120.570 -0.288 0.000 3.279 329 I HA 0.916 5.086 4.170 0.000 0.000 0.315 329 I C -0.775 175.155 176.117 -0.312 0.000 1.187 329 I CA -1.763 59.307 61.300 -0.383 0.000 0.953 329 I CB 1.929 39.534 38.000 -0.659 0.000 1.279 329 I HN -0.108 nan 8.210 nan 0.000 0.465 330 K N 1.918 122.159 120.400 -0.265 0.000 2.397 330 K HA 0.492 4.812 4.320 0.000 0.000 0.253 330 K C -1.655 174.872 176.600 -0.121 0.000 0.932 330 K CA -0.563 55.637 56.287 -0.146 0.000 0.795 330 K CB 2.118 34.597 32.500 -0.034 0.000 1.159 330 K HN 0.370 nan 8.250 nan 0.000 0.424 331 F N 2.015 121.992 119.950 0.044 0.000 2.471 331 F HA 0.070 4.597 4.527 0.000 0.000 0.353 331 F C 1.270 177.135 175.800 0.109 0.000 1.113 331 F CA 0.257 58.309 58.000 0.087 0.000 1.262 331 F CB 0.511 39.571 39.000 0.101 0.000 1.146 331 F HN 0.382 nan 8.300 nan 0.000 0.578 332 E N 3.566 123.991 120.200 0.376 0.000 2.280 332 E HA 0.289 4.639 4.350 0.000 0.000 0.261 332 E C -2.295 174.471 176.600 0.276 0.000 1.088 332 E CA -1.935 54.639 56.400 0.290 0.000 0.915 332 E CB 0.519 30.423 29.700 0.340 0.000 1.141 332 E HN 0.252 nan 8.360 nan 0.000 0.433 333 P HA -0.006 nan 4.420 nan 0.000 0.269 333 P C -0.412 176.979 177.300 0.153 0.000 1.215 333 P CA -0.114 63.067 63.100 0.134 0.000 0.780 333 P CB 0.410 32.156 31.700 0.077 0.000 0.898 334 I N 2.541 123.201 120.570 0.150 0.000 2.845 334 I HA -0.067 4.103 4.170 0.000 0.000 0.296 334 I C 1.279 177.466 176.117 0.116 0.000 1.216 334 I CA 0.897 62.304 61.300 0.177 0.000 1.438 334 I CB -0.364 37.750 38.000 0.191 0.000 1.342 334 I HN 0.319 nan 8.210 nan 0.000 0.577 335 R N 6.584 127.147 120.500 0.105 0.000 2.428 335 R HA 0.367 4.708 4.340 0.000 0.000 0.294 335 R C -2.268 174.112 176.300 0.132 0.000 1.000 335 R CA -1.709 54.395 56.100 0.007 0.000 0.960 335 R CB 0.615 30.808 30.300 -0.178 0.000 1.076 335 R HN 0.326 nan 8.270 nan 0.000 0.475 336 P HA -0.129 nan 4.420 nan 0.000 0.261 336 P C -1.446 175.937 177.300 0.138 0.000 1.173 336 P CA 0.760 63.898 63.100 0.063 0.000 0.760 336 P CB 0.165 31.863 31.700 -0.004 0.000 0.783 337 Y N -0.105 120.135 120.300 -0.101 0.000 2.558 337 Y HA 0.687 5.237 4.550 0.000 0.000 0.333 337 Y C -1.263 174.465 175.900 -0.286 0.000 1.125 337 Y CA -1.497 56.489 58.100 -0.190 0.000 1.039 337 Y CB 1.354 39.688 38.460 -0.210 0.000 1.331 337 Y HN 0.454 nan 8.280 nan 0.000 0.456 338 E N 2.086 122.038 120.200 -0.413 0.000 2.390 338 E HA 0.707 5.057 4.350 0.000 0.000 0.277 338 E C -2.133 174.211 176.600 -0.427 0.000 0.939 338 E CA -0.822 55.313 56.400 -0.442 0.000 0.769 338 E CB 2.457 32.038 29.700 -0.199 0.000 1.251 338 E HN 0.378 nan 8.360 nan 0.000 0.450 339 F N 0.449 120.446 119.950 0.078 0.000 2.522 339 F HA 0.467 4.994 4.527 0.000 0.000 0.324 339 F C 1.228 177.087 175.800 0.098 0.000 1.077 339 F CA -0.640 57.434 58.000 0.123 0.000 0.944 339 F CB 2.460 41.545 39.000 0.142 0.000 1.175 339 F HN 0.743 nan 8.300 nan 0.000 0.468 340 T N -1.948 112.798 114.554 0.319 0.000 2.971 340 T HA 0.618 4.968 4.350 0.000 0.000 0.252 340 T C 0.536 175.367 174.700 0.218 0.000 1.022 340 T CA 0.285 62.512 62.100 0.212 0.000 0.980 340 T CB 0.260 69.218 68.868 0.149 0.000 1.044 340 T HN 0.878 nan 8.240 nan 0.000 0.501 341 G N 0.097 109.044 108.800 0.246 0.000 2.430 341 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 341 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 341 G C -0.866 174.115 174.900 0.135 0.000 1.330 341 G CA -0.941 44.273 45.100 0.190 0.000 0.813 341 G HN 0.024 nan 8.290 nan 0.000 0.487 342 R N -0.860 119.694 120.500 0.090 0.000 2.541 342 R HA 0.269 4.609 4.340 0.000 0.000 0.332 342 R C 1.067 177.380 176.300 0.023 0.000 0.951 342 R CA 0.164 56.285 56.100 0.034 0.000 1.136 342 R CB 1.595 31.901 30.300 0.011 0.000 1.449 342 R HN 0.640 nan 8.270 nan 0.000 0.531 343 G N 0.488 109.304 108.800 0.027 0.000 2.507 343 G HA2 0.151 4.111 3.960 0.000 0.000 0.271 343 G HA3 0.151 4.111 3.960 0.000 0.000 0.271 343 G C -0.471 174.426 174.900 -0.005 0.000 1.189 343 G CA -0.369 44.727 45.100 -0.006 0.000 0.859 343 G HN -0.084 nan 8.290 nan 0.000 0.542 344 D N -0.573 119.820 120.400 -0.011 0.000 2.377 344 D HA 0.247 4.887 4.640 0.000 0.000 0.245 344 D C 0.449 176.739 176.300 -0.016 0.000 1.196 344 D CA 0.119 54.105 54.000 -0.023 0.000 0.962 344 D CB 0.897 41.686 40.800 -0.018 0.000 1.127 344 D HN 0.224 nan 8.370 nan 0.000 0.471 345 R N 1.058 121.542 120.500 -0.027 0.000 2.755 345 R HA 0.270 4.611 4.340 0.000 0.000 0.268 345 R C -0.266 176.033 176.300 -0.000 0.000 1.295 345 R CA -0.682 55.422 56.100 0.007 0.000 1.379 345 R CB 0.313 30.619 30.300 0.010 0.000 1.170 345 R HN 0.247 nan 8.270 nan 0.000 0.584 346 I N 2.108 122.675 120.570 -0.005 0.000 2.683 346 I HA 0.084 4.254 4.170 0.000 0.000 0.286 346 I C 1.420 177.521 176.117 -0.027 0.000 1.175 346 I CA 1.163 62.449 61.300 -0.022 0.000 1.429 346 I CB -0.276 37.717 38.000 -0.012 0.000 1.371 346 I HN 0.846 nan 8.210 nan 0.000 0.569 347 G N 6.562 115.304 108.800 -0.097 0.000 2.500 347 G HA2 -0.199 3.761 3.960 0.000 0.000 0.209 347 G HA3 -0.199 3.761 3.960 0.000 0.000 0.209 347 G C -1.256 173.578 174.900 -0.110 0.000 1.283 347 G CA -0.770 44.258 45.100 -0.120 0.000 0.960 347 G HN 0.547 nan 8.290 nan 0.000 0.528 348 W N 0.372 121.734 121.300 0.104 0.000 2.365 348 W HA 0.553 5.213 4.660 0.000 0.000 0.316 348 W C 0.688 177.378 176.519 0.285 0.000 1.164 348 W CA 0.054 57.524 57.345 0.208 0.000 1.204 348 W CB 1.704 31.274 29.460 0.183 0.000 1.213 348 W HN 0.823 nan 8.180 nan 0.000 0.539 349 V N 0.820 121.085 119.914 0.584 0.000 2.876 349 V HA 0.554 4.675 4.120 0.000 0.000 0.312 349 V C -0.698 175.454 176.094 0.096 0.000 1.085 349 V CA -1.899 60.591 62.300 0.317 0.000 0.945 349 V CB 1.659 33.602 31.823 0.199 0.000 1.017 349 V HN 0.490 nan 8.190 nan 0.000 0.428 350 K N 2.630 122.840 120.400 -0.316 0.000 2.297 350 K HA 0.673 4.993 4.320 0.000 0.000 0.286 350 K C 0.474 176.779 176.600 -0.492 0.000 1.053 350 K CA 0.538 56.297 56.287 -0.881 0.000 0.940 350 K CB 0.915 32.849 32.500 -0.944 0.000 1.019 350 K HN 1.156 nan 8.250 nan 0.000 0.475 351 G N 3.632 112.075 108.800 -0.594 0.000 2.782 351 G HA2 0.378 4.338 3.960 0.000 0.000 0.201 351 G HA3 0.378 4.338 3.960 0.000 0.000 0.201 351 G C -0.119 174.624 174.900 -0.263 0.000 1.374 351 G CA -0.960 43.913 45.100 -0.378 0.000 1.039 351 G HN 0.771 nan 8.290 nan 0.000 0.576 352 I N -2.007 118.483 120.570 -0.133 0.000 2.823 352 I HA 0.378 4.548 4.170 0.000 0.000 0.290 352 I C 0.239 176.301 176.117 -0.091 0.000 1.091 352 I CA -0.596 60.657 61.300 -0.079 0.000 1.365 352 I CB 0.548 38.545 38.000 -0.005 0.000 1.427 352 I HN 0.557 nan 8.210 nan 0.000 0.583 353 D N 2.294 122.657 120.400 -0.062 0.000 3.639 353 D HA -0.276 4.364 4.640 0.000 0.000 0.162 353 D C 0.293 176.554 176.300 -0.065 0.000 1.054 353 D CA 1.728 55.704 54.000 -0.041 0.000 1.085 353 D CB -0.779 40.014 40.800 -0.012 0.000 0.547 353 D HN 1.034 nan 8.370 nan 0.000 0.595 354 D N 1.229 121.615 120.400 -0.023 0.000 2.463 354 D HA 0.074 4.714 4.640 0.000 0.000 0.224 354 D C -0.187 176.152 176.300 0.064 0.000 1.174 354 D CA -0.138 53.876 54.000 0.024 0.000 0.829 354 D CB -0.885 39.958 40.800 0.071 0.000 0.993 354 D HN 0.313 nan 8.370 nan 0.000 0.497 355 N N 0.018 118.686 118.700 -0.055 0.000 2.524 355 N HA 0.349 5.090 4.740 0.000 0.000 0.283 355 N C -1.000 174.367 175.510 -0.239 0.000 1.142 355 N CA -0.429 52.608 53.050 -0.022 0.000 0.984 355 N CB 0.803 39.268 38.487 -0.036 0.000 1.155 355 N HN 0.046 nan 8.380 nan 0.000 0.467 356 W N 0.123 121.352 121.300 -0.119 0.000 2.864 356 W HA 0.359 5.019 4.660 0.000 0.000 0.343 356 W C -0.412 176.155 176.519 0.079 0.000 1.109 356 W CA -0.532 56.783 57.345 -0.050 0.000 1.192 356 W CB 1.059 30.543 29.460 0.040 0.000 1.426 356 W HN 0.320 nan 8.180 nan 0.000 0.529 357 H N 2.863 122.250 119.070 0.528 0.000 2.547 357 H HA 0.443 4.999 4.556 0.000 0.000 0.342 357 H C -1.156 174.241 175.328 0.116 0.000 1.048 357 H CA -0.993 55.206 56.048 0.251 0.000 1.204 357 H CB 1.898 31.706 29.762 0.076 0.000 1.493 357 H HN 0.249 nan 8.280 nan 0.000 0.511 358 L N 3.347 124.474 121.223 -0.160 0.000 2.277 358 L HA 0.324 4.664 4.340 0.000 0.000 0.284 358 L C -0.260 176.349 176.870 -0.436 0.000 1.028 358 L CA -0.142 54.272 54.840 -0.710 0.000 0.835 358 L CB 0.979 42.146 42.059 -1.488 0.000 1.215 358 L HN 0.462 nan 8.230 nan 0.000 0.425 359 T N 6.510 120.883 114.554 -0.302 0.000 2.771 359 T HA 0.498 4.849 4.350 0.000 0.000 0.291 359 T C -0.015 174.549 174.700 -0.228 0.000 0.954 359 T CA -0.158 61.804 62.100 -0.230 0.000 1.045 359 T CB 0.398 69.187 68.868 -0.132 0.000 0.917 359 T HN 0.419 nan 8.240 nan 0.000 0.484 360 L N 3.718 124.799 121.223 -0.236 0.000 2.295 360 L HA 0.513 4.853 4.340 0.000 0.000 0.285 360 L C -0.055 176.762 176.870 -0.088 0.000 1.035 360 L CA -1.072 53.660 54.840 -0.179 0.000 0.806 360 L CB 0.829 42.740 42.059 -0.248 0.000 1.214 360 L HN 0.584 nan 8.230 nan 0.000 0.426 361 F N 5.245 125.118 119.950 -0.127 0.000 2.472 361 F HA 0.449 4.976 4.527 0.000 0.000 0.364 361 F C -0.257 175.503 175.800 -0.066 0.000 1.090 361 F CA -0.187 57.761 58.000 -0.088 0.000 1.188 361 F CB 0.309 39.266 39.000 -0.072 0.000 1.105 361 F HN 0.220 nan 8.300 nan 0.000 0.536 362 I N 6.207 126.258 120.570 -0.865 0.000 2.411 362 I HA 0.149 4.319 4.170 0.000 0.000 0.284 362 I C -0.372 175.202 176.117 -0.906 0.000 1.012 362 I CA -0.788 60.117 61.300 -0.658 0.000 1.119 362 I CB 1.576 39.401 38.000 -0.291 0.000 1.261 362 I HN 0.593 nan 8.210 nan 0.000 0.448 363 E N 6.986 126.694 120.200 -0.820 0.000 2.493 363 E HA -0.043 4.307 4.350 0.000 0.000 0.255 363 E C 0.309 176.797 176.600 -0.188 0.000 0.999 363 E CA 0.391 56.530 56.400 -0.435 0.000 0.934 363 E CB 0.237 29.909 29.700 -0.048 0.000 0.940 363 E HN 0.582 nan 8.360 nan 0.000 0.473 364 N N 3.305 121.931 118.700 -0.123 0.000 2.815 364 N HA -0.242 4.499 4.740 0.000 0.000 0.247 364 N C 0.699 176.185 175.510 -0.039 0.000 1.030 364 N CA 1.171 54.198 53.050 -0.038 0.000 0.881 364 N CB -1.475 37.019 38.487 0.011 0.000 1.134 364 N HN 0.870 nan 8.380 nan 0.000 0.582 365 G N 0.130 108.870 108.800 -0.101 0.000 2.187 365 G HA2 -0.389 3.571 3.960 0.000 0.000 0.261 365 G HA3 -0.389 3.571 3.960 0.000 0.000 0.261 365 G C 0.118 175.032 174.900 0.023 0.000 1.000 365 G CA 0.890 45.960 45.100 -0.050 0.000 0.718 365 G HN 0.608 nan 8.290 nan 0.000 0.519 366 R N 0.386 120.909 120.500 0.039 0.000 2.220 366 R HA 0.590 4.930 4.340 0.000 0.000 0.340 366 R C 0.235 176.620 176.300 0.141 0.000 1.076 366 R CA -0.751 55.415 56.100 0.109 0.000 0.920 366 R CB -0.142 30.244 30.300 0.143 0.000 1.062 366 R HN 0.273 nan 8.270 nan 0.000 0.469 367 I N 6.269 126.912 120.570 0.122 0.000 2.291 367 I HA 0.292 4.462 4.170 0.000 0.000 0.290 367 I C -0.742 175.401 176.117 0.044 0.000 1.050 367 I CA -0.560 60.808 61.300 0.113 0.000 1.245 367 I CB 0.789 38.893 38.000 0.174 0.000 1.405 367 I HN 0.442 nan 8.210 nan 0.000 0.478 368 L N 5.962 127.139 121.223 -0.077 0.000 2.540 368 L HA 0.513 4.853 4.340 0.000 0.000 0.256 368 L C -1.462 175.134 176.870 -0.456 0.000 1.001 368 L CA -0.466 54.202 54.840 -0.288 0.000 0.843 368 L CB 2.260 44.048 42.059 -0.451 0.000 1.436 368 L HN 0.260 nan 8.230 nan 0.000 0.410 369 D N 1.742 121.929 120.400 -0.354 0.000 2.295 369 D HA 0.368 5.008 4.640 0.000 0.000 0.248 369 D C -1.220 174.867 176.300 -0.355 0.000 1.154 369 D CA 0.617 54.474 54.000 -0.238 0.000 0.857 369 D CB 0.513 41.257 40.800 -0.094 0.000 1.117 369 D HN 0.238 nan 8.370 nan 0.000 0.468 370 Y N 1.582 121.907 120.300 0.041 0.000 2.487 370 Y HA 0.358 4.908 4.550 0.000 0.000 0.337 370 Y C -1.816 174.102 175.900 0.031 0.000 1.076 370 Y CA -2.685 55.438 58.100 0.037 0.000 1.115 370 Y CB 0.861 39.343 38.460 0.037 0.000 1.235 370 Y HN 0.190 nan 8.280 nan 0.000 0.468 371 P HA 0.099 nan 4.420 nan 0.000 0.263 371 P C 0.016 177.378 177.300 0.104 0.000 1.195 371 P CA 1.599 64.766 63.100 0.112 0.000 0.762 371 P CB 0.569 32.325 31.700 0.094 0.000 0.799 372 A N 3.402 126.268 122.820 0.076 0.000 3.396 372 A HA -0.260 4.060 4.320 0.000 0.000 0.267 372 A C 0.555 178.184 177.584 0.075 0.000 1.139 372 A CA 1.147 53.222 52.037 0.063 0.000 1.115 372 A CB -2.058 16.972 19.000 0.050 0.000 1.133 372 A HN 0.634 nan 8.150 nan 0.000 0.920 373 R N -0.683 119.883 120.500 0.110 0.000 2.687 373 R HA 0.263 4.604 4.340 0.000 0.000 0.264 373 R C -3.008 173.373 176.300 0.134 0.000 1.715 373 R CA -1.048 55.129 56.100 0.127 0.000 1.633 373 R CB 1.550 31.950 30.300 0.166 0.000 1.353 373 R HN 0.316 nan 8.270 nan 0.000 0.653 374 P HA 0.050 nan 4.420 nan 0.000 0.237 374 P C 0.762 178.093 177.300 0.052 0.000 1.788 374 P CA 0.034 63.163 63.100 0.050 0.000 1.061 374 P CB 0.176 31.900 31.700 0.039 0.000 1.967 375 L N 0.900 122.164 121.223 0.068 0.000 2.046 375 L HA -0.183 4.157 4.340 0.000 0.000 0.208 375 L C 2.673 179.584 176.870 0.068 0.000 1.077 375 L CA 1.720 56.602 54.840 0.069 0.000 0.747 375 L CB -0.839 41.285 42.059 0.110 0.000 0.896 375 L HN 0.202 nan 8.230 nan 0.000 0.432 376 K N -0.135 120.300 120.400 0.058 0.000 2.025 376 K HA -0.143 4.177 4.320 0.000 0.000 0.207 376 K C 2.106 178.783 176.600 0.127 0.000 1.049 376 K CA 1.832 58.182 56.287 0.105 0.000 0.933 376 K CB -0.038 32.490 32.500 0.047 0.000 0.714 376 K HN 0.147 nan 8.250 nan 0.000 0.438 377 T N -0.026 114.575 114.554 0.078 0.000 2.746 377 T HA -0.101 4.249 4.350 0.000 0.000 0.267 377 T C 1.716 176.467 174.700 0.085 0.000 1.039 377 T CA 1.358 63.505 62.100 0.078 0.000 1.142 377 T CB -0.573 68.324 68.868 0.049 0.000 0.866 377 T HN 0.536 nan 8.240 nan 0.000 0.444 378 G N 1.434 110.272 108.800 0.063 0.000 2.446 378 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 378 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 378 G C 1.476 176.398 174.900 0.037 0.000 1.168 378 G CA 0.580 45.704 45.100 0.040 0.000 0.771 378 G HN 0.451 nan 8.290 nan 0.000 0.551 379 L N -0.353 120.901 121.223 0.052 0.000 2.141 379 L HA 0.001 4.341 4.340 0.000 0.000 0.209 379 L C 2.670 179.646 176.870 0.177 0.000 1.094 379 L CA 0.295 55.145 54.840 0.016 0.000 0.763 379 L CB -0.301 41.778 42.059 0.033 0.000 0.908 379 L HN 0.236 nan 8.230 nan 0.000 0.437 380 L N -0.344 121.035 121.223 0.261 0.000 2.056 380 L HA -0.156 4.184 4.340 0.000 0.000 0.207 380 L C 2.544 179.522 176.870 0.180 0.000 1.078 380 L CA 1.755 56.763 54.840 0.280 0.000 0.749 380 L CB -0.553 41.634 42.059 0.213 0.000 0.901 380 L HN 0.130 nan 8.230 nan 0.000 0.433 381 E N -0.010 120.265 120.200 0.125 0.000 2.077 381 E HA -0.197 4.153 4.350 0.000 0.000 0.193 381 E C 2.357 179.019 176.600 0.103 0.000 0.989 381 E CA 1.721 58.178 56.400 0.095 0.000 0.800 381 E CB -0.333 29.407 29.700 0.067 0.000 0.746 381 E HN 0.594 nan 8.360 nan 0.000 0.452 382 I N 0.908 121.541 120.570 0.104 0.000 2.252 382 I HA -0.230 3.940 4.170 0.000 0.000 0.245 382 I C 2.414 178.668 176.117 0.229 0.000 1.102 382 I CA 0.956 62.331 61.300 0.125 0.000 1.385 382 I CB -0.298 37.715 38.000 0.023 0.000 1.064 382 I HN -0.007 nan 8.210 nan 0.000 0.414 383 A N 0.813 123.785 122.820 0.254 0.000 1.933 383 A HA -0.217 4.103 4.320 0.000 0.000 0.218 383 A C 2.274 179.913 177.584 0.091 0.000 1.175 383 A CA 1.548 53.665 52.037 0.133 0.000 0.628 383 A CB -0.417 18.659 19.000 0.126 0.000 0.814 383 A HN 0.337 nan 8.150 nan 0.000 0.444 384 K N -0.472 119.995 120.400 0.111 0.000 2.211 384 K HA -0.015 4.305 4.320 0.000 0.000 0.203 384 K C 1.616 178.260 176.600 0.073 0.000 1.050 384 K CA 1.539 57.874 56.287 0.079 0.000 0.945 384 K CB -0.243 32.302 32.500 0.076 0.000 0.732 384 K HN 0.843 nan 8.250 nan 0.000 0.451 385 I N -2.806 117.825 120.570 0.102 0.000 4.139 385 I HA 0.136 4.306 4.170 0.000 0.000 0.335 385 I C 0.442 176.641 176.117 0.137 0.000 1.327 385 I CA -0.463 60.895 61.300 0.098 0.000 1.112 385 I CB -0.021 38.034 38.000 0.093 0.000 1.058 385 I HN -0.107 nan 8.210 nan 0.000 0.396 386 H N 3.196 122.302 119.070 0.060 0.000 2.929 386 H HA 0.215 4.772 4.556 0.000 0.000 0.317 386 H C 0.946 176.297 175.328 0.037 0.000 1.031 386 H CA 0.205 56.299 56.048 0.077 0.000 1.466 386 H CB 0.995 30.841 29.762 0.141 0.000 1.482 386 H HN 0.006 nan 8.280 nan 0.000 0.561 387 K N 3.506 123.680 120.400 -0.376 0.000 2.001 387 K HA 0.002 4.322 4.320 0.000 0.000 0.208 387 K C 1.381 177.676 176.600 -0.508 0.000 1.048 387 K CA 1.160 57.245 56.287 -0.338 0.000 0.932 387 K CB -0.380 32.034 32.500 -0.143 0.000 0.715 387 K HN 0.766 nan 8.250 nan 0.000 0.437 388 G N 1.222 109.473 108.800 -0.915 0.000 2.829 388 G HA2 0.206 4.166 3.960 0.000 0.000 0.173 388 G HA3 0.206 4.166 3.960 0.000 0.000 0.173 388 G C -0.490 174.235 174.900 -0.291 0.000 1.476 388 G CA -0.075 44.778 45.100 -0.412 0.000 1.072 388 G HN 0.294 nan 8.290 nan 0.000 0.577 389 D N -1.718 118.737 120.400 0.093 0.000 2.689 389 D HA 0.615 5.255 4.640 0.000 0.000 0.255 389 D C -1.046 175.475 176.300 0.368 0.000 1.113 389 D CA -0.732 53.328 54.000 0.101 0.000 1.115 389 D CB 0.778 41.575 40.800 -0.004 0.000 1.334 389 D HN 0.131 nan 8.370 nan 0.000 0.621 390 F N -0.808 119.145 119.950 0.005 0.000 2.523 390 F HA 0.591 5.118 4.527 0.000 0.000 0.329 390 F C 0.323 176.062 175.800 -0.102 0.000 1.061 390 F CA -1.143 56.782 58.000 -0.126 0.000 0.967 390 F CB 1.380 40.226 39.000 -0.256 0.000 1.218 390 F HN 0.056 nan 8.300 nan 0.000 0.480 391 R N 1.998 122.524 120.500 0.044 0.000 2.483 391 R HA 0.535 4.875 4.340 0.000 0.000 0.303 391 R C -1.186 175.101 176.300 -0.022 0.000 0.987 391 R CA -0.628 55.462 56.100 -0.017 0.000 0.881 391 R CB 2.192 32.414 30.300 -0.129 0.000 1.177 391 R HN 0.512 nan 8.270 nan 0.000 0.451 392 I N 3.040 123.640 120.570 0.050 0.000 2.416 392 I HA 0.083 4.253 4.170 0.000 0.000 0.288 392 I C 1.226 177.353 176.117 0.017 0.000 1.051 392 I CA -0.068 61.263 61.300 0.052 0.000 1.375 392 I CB 1.246 39.331 38.000 0.140 0.000 1.407 392 I HN 0.618 nan 8.210 nan 0.000 0.516 393 T N 2.517 117.060 114.554 -0.017 0.000 2.847 393 T HA 0.431 4.781 4.350 0.000 0.000 0.279 393 T C 0.998 175.693 174.700 -0.008 0.000 0.984 393 T CA -0.450 61.637 62.100 -0.021 0.000 0.988 393 T CB 1.745 70.586 68.868 -0.044 0.000 1.040 393 T HN 0.632 nan 8.240 nan 0.000 0.528 394 A N 0.988 123.803 122.820 -0.010 0.000 2.235 394 A HA 0.115 4.435 4.320 0.000 0.000 0.208 394 A C 1.657 179.234 177.584 -0.012 0.000 1.172 394 A CA 0.148 52.178 52.037 -0.011 0.000 0.786 394 A CB -0.657 18.332 19.000 -0.018 0.000 0.804 394 A HN 0.802 nan 8.150 nan 0.000 0.479 395 N N 0.035 118.728 118.700 -0.012 0.000 2.238 395 N HA 0.097 4.837 4.740 0.000 0.000 0.222 395 N C -0.517 174.983 175.510 -0.017 0.000 1.133 395 N CA 0.125 53.173 53.050 -0.004 0.000 0.854 395 N CB 0.344 38.836 38.487 0.009 0.000 1.041 395 N HN 0.527 nan 8.380 nan 0.000 0.510 396 Q N -0.534 119.252 119.800 -0.024 0.000 2.494 396 Q HA -0.163 4.177 4.340 0.000 0.000 0.272 396 Q C -0.704 175.246 176.000 -0.083 0.000 1.145 396 Q CA 0.712 56.493 55.803 -0.036 0.000 0.943 396 Q CB -1.281 27.436 28.738 -0.035 0.000 1.338 396 Q HN 0.351 nan 8.270 nan 0.000 0.492 397 N N -0.103 118.548 118.700 -0.082 0.000 2.815 397 N HA 0.777 5.517 4.740 0.000 0.000 0.315 397 N C -1.110 174.325 175.510 -0.125 0.000 1.320 397 N CA -0.692 52.282 53.050 -0.127 0.000 0.846 397 N CB 1.154 39.581 38.487 -0.101 0.000 1.344 397 N HN 0.077 nan 8.380 nan 0.000 0.593 398 L N 0.699 121.809 121.223 -0.190 0.000 2.410 398 L HA 0.582 4.922 4.340 0.000 0.000 0.270 398 L C -1.284 175.390 176.870 -0.328 0.000 0.983 398 L CA -0.360 54.320 54.840 -0.265 0.000 0.822 398 L CB 1.320 43.143 42.059 -0.393 0.000 1.285 398 L HN 0.448 nan 8.230 nan 0.000 0.409 399 I N 5.748 126.135 120.570 -0.304 0.000 2.354 399 I HA 0.372 4.542 4.170 0.000 0.000 0.292 399 I C -0.386 175.522 176.117 -0.349 0.000 0.989 399 I CA -0.490 60.631 61.300 -0.298 0.000 1.188 399 I CB 1.552 39.410 38.000 -0.237 0.000 1.342 399 I HN 0.469 nan 8.210 nan 0.000 0.457 400 I N 6.324 126.650 120.570 -0.406 0.000 2.269 400 I HA 0.307 4.477 4.170 0.000 0.000 0.293 400 I C 0.602 176.659 176.117 -0.100 0.000 1.106 400 I CA -0.037 61.011 61.300 -0.420 0.000 1.248 400 I CB 0.666 38.312 38.000 -0.591 0.000 1.444 400 I HN 0.613 nan 8.210 nan 0.000 0.497 401 A N 4.479 127.366 122.820 0.111 0.000 2.310 401 A HA 0.669 4.990 4.320 0.000 0.000 0.299 401 A C 0.997 178.899 177.584 0.530 0.000 1.147 401 A CA 0.116 52.330 52.037 0.294 0.000 0.818 401 A CB 0.701 19.684 19.000 -0.029 0.000 1.096 401 A HN 1.035 nan 8.150 nan 0.000 0.495 402 G N 0.700 109.868 108.800 0.612 0.000 2.256 402 G HA2 -0.078 3.882 3.960 0.000 0.000 0.272 402 G HA3 -0.078 3.882 3.960 0.000 0.000 0.272 402 G C -0.076 175.052 174.900 0.380 0.000 1.076 402 G CA 0.079 45.407 45.100 0.379 0.000 0.882 402 G HN 1.335 nan 8.290 nan 0.000 0.497 403 V N 1.116 121.308 119.914 0.464 0.000 2.432 403 V HA 0.330 4.450 4.120 0.000 0.000 0.271 403 V C -1.298 174.974 176.094 0.297 0.000 1.046 403 V CA -1.438 61.125 62.300 0.438 0.000 0.945 403 V CB 1.409 33.561 31.823 0.547 0.000 0.992 403 V HN 0.196 nan 8.190 nan 0.000 0.471 404 P HA 0.076 nan 4.420 nan 0.000 0.269 404 P C 0.939 178.298 177.300 0.097 0.000 1.209 404 P CA -0.046 63.140 63.100 0.143 0.000 0.776 404 P CB 0.759 32.509 31.700 0.084 0.000 0.876 405 E N 1.886 122.164 120.200 0.129 0.000 2.130 405 E HA -0.250 4.100 4.350 0.000 0.000 0.196 405 E C 1.445 177.951 176.600 -0.157 0.000 0.998 405 E CA 1.981 58.340 56.400 -0.069 0.000 0.806 405 E CB -0.167 29.582 29.700 0.082 0.000 0.738 405 E HN 0.502 nan 8.360 nan 0.000 0.459 406 S N -0.005 115.660 115.700 -0.057 0.000 2.469 406 S HA -0.096 4.374 4.470 0.000 0.000 0.238 406 S C 1.447 176.012 174.600 -0.058 0.000 0.998 406 S CA 0.785 58.950 58.200 -0.058 0.000 0.957 406 S CB 0.046 63.235 63.200 -0.019 0.000 0.764 406 S HN 0.226 nan 8.310 nan 0.000 0.514 407 E N 1.204 121.380 120.200 -0.040 0.000 2.472 407 E HA 0.194 4.544 4.350 0.000 0.000 0.196 407 E C 1.529 178.114 176.600 -0.025 0.000 1.033 407 E CA 0.036 56.438 56.400 0.003 0.000 0.886 407 E CB -0.061 29.688 29.700 0.081 0.000 0.944 407 E HN 0.597 nan 8.360 nan 0.000 0.492 408 K N 1.262 121.544 120.400 -0.197 0.000 2.034 408 K HA -0.182 4.138 4.320 0.000 0.000 0.214 408 K C 2.160 178.671 176.600 -0.149 0.000 1.051 408 K CA 1.742 57.794 56.287 -0.392 0.000 0.931 408 K CB -0.204 31.707 32.500 -0.982 0.000 0.715 408 K HN 0.052 nan 8.250 nan 0.000 0.446 409 A N 1.682 124.406 122.820 -0.159 0.000 1.908 409 A HA -0.242 4.078 4.320 0.000 0.000 0.218 409 A C 1.960 179.549 177.584 0.009 0.000 1.181 409 A CA 1.807 53.802 52.037 -0.070 0.000 0.627 409 A CB -0.377 18.571 19.000 -0.086 0.000 0.818 409 A HN 0.237 nan 8.150 nan 0.000 0.445 410 K N -0.469 119.942 120.400 0.019 0.000 2.002 410 K HA -0.091 4.229 4.320 0.000 0.000 0.209 410 K C 1.873 178.519 176.600 0.076 0.000 1.048 410 K CA 1.535 57.849 56.287 0.044 0.000 0.930 410 K CB -0.333 32.197 32.500 0.049 0.000 0.714 410 K HN 0.396 nan 8.250 nan 0.000 0.438 411 I N 1.476 122.118 120.570 0.120 0.000 2.163 411 I HA -0.268 3.902 4.170 0.000 0.000 0.243 411 I C 2.457 178.652 176.117 0.129 0.000 1.085 411 I CA 1.601 62.985 61.300 0.140 0.000 1.347 411 I CB -0.915 37.226 38.000 0.234 0.000 1.044 411 I HN 0.362 nan 8.210 nan 0.000 0.408 412 E N 1.191 121.522 120.200 0.219 0.000 2.110 412 E HA -0.263 4.087 4.350 0.000 0.000 0.193 412 E C 2.280 178.932 176.600 0.087 0.000 0.988 412 E CA 1.236 57.753 56.400 0.195 0.000 0.804 412 E CB 0.043 29.923 29.700 0.301 0.000 0.745 412 E HN 0.318 nan 8.360 nan 0.000 0.458 413 K N 0.452 120.892 120.400 0.067 0.000 2.032 413 K HA -0.176 4.144 4.320 0.000 0.000 0.209 413 K C 2.168 178.786 176.600 0.030 0.000 1.048 413 K CA 1.671 57.981 56.287 0.039 0.000 0.927 413 K CB -0.154 32.364 32.500 0.030 0.000 0.712 413 K HN 0.186 nan 8.250 nan 0.000 0.441 414 I N 0.800 121.388 120.570 0.030 0.000 2.142 414 I HA -0.275 3.896 4.170 0.000 0.000 0.240 414 I C 2.534 178.652 176.117 0.001 0.000 1.078 414 I CA 1.257 62.568 61.300 0.019 0.000 1.343 414 I CB -0.471 37.543 38.000 0.023 0.000 1.046 414 I HN 0.243 nan 8.210 nan 0.000 0.405 415 A N 0.633 123.442 122.820 -0.019 0.000 1.908 415 A HA -0.285 4.035 4.320 0.000 0.000 0.218 415 A C 2.295 179.863 177.584 -0.027 0.000 1.181 415 A CA 2.121 54.126 52.037 -0.053 0.000 0.627 415 A CB -0.515 18.422 19.000 -0.106 0.000 0.818 415 A HN 0.267 nan 8.150 nan 0.000 0.445 416 K N -0.155 120.242 120.400 -0.005 0.000 2.025 416 K HA -0.096 4.224 4.320 0.000 0.000 0.207 416 K C 1.998 178.604 176.600 0.011 0.000 1.049 416 K CA 1.572 57.862 56.287 0.006 0.000 0.933 416 K CB -0.122 32.390 32.500 0.019 0.000 0.714 416 K HN 0.581 nan 8.250 nan 0.000 0.438 417 E N -0.257 119.951 120.200 0.014 0.000 2.204 417 E HA -0.100 4.250 4.350 0.000 0.000 0.194 417 E C 1.659 178.272 176.600 0.021 0.000 0.989 417 E CA 0.990 57.401 56.400 0.018 0.000 0.824 417 E CB 0.068 29.779 29.700 0.019 0.000 0.756 417 E HN 0.170 nan 8.360 nan 0.000 0.477 418 S N -0.716 114.994 115.700 0.018 0.000 2.562 418 S HA 0.128 4.599 4.470 0.000 0.000 0.221 418 S C 1.399 176.019 174.600 0.034 0.000 0.975 418 S CA 0.590 58.805 58.200 0.025 0.000 0.918 418 S CB 0.617 63.828 63.200 0.017 0.000 0.772 418 S HN 0.514 nan 8.310 nan 0.000 0.531 419 G N 1.135 109.951 108.800 0.027 0.000 2.157 419 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 419 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 419 G C 0.612 175.530 174.900 0.031 0.000 0.979 419 G CA 0.297 45.418 45.100 0.036 0.000 0.650 419 G HN 0.492 nan 8.290 nan 0.000 0.529 420 L N -0.640 120.586 121.223 0.004 0.000 2.395 420 L HA 0.326 4.666 4.340 0.000 0.000 0.218 420 L C 2.399 179.255 176.870 -0.023 0.000 1.130 420 L CA 0.913 55.739 54.840 -0.023 0.000 0.826 420 L CB -0.063 41.951 42.059 -0.076 0.000 0.941 420 L HN 0.366 nan 8.230 nan 0.000 0.451 421 M N -0.982 118.609 119.600 -0.015 0.000 2.589 421 M HA 0.164 4.644 4.480 0.000 0.000 0.344 421 M C -0.385 175.918 176.300 0.005 0.000 1.168 421 M CA -0.302 54.987 55.300 -0.018 0.000 0.956 421 M CB 0.324 32.900 32.600 -0.040 0.000 1.370 421 M HN 0.024 nan 8.290 nan 0.000 0.518 422 N N 2.205 120.921 118.700 0.026 0.000 2.468 422 N HA 0.228 4.968 4.740 0.000 0.000 0.265 422 N C -0.182 175.332 175.510 0.005 0.000 1.199 422 N CA 0.184 53.246 53.050 0.020 0.000 0.928 422 N CB 0.894 39.401 38.487 0.032 0.000 1.059 422 N HN 0.255 nan 8.380 nan 0.000 0.467 423 A N 1.963 124.770 122.820 -0.022 0.000 2.488 423 A HA 0.404 4.725 4.320 0.000 0.000 0.249 423 A C 0.524 178.051 177.584 -0.095 0.000 1.083 423 A CA -0.390 51.613 52.037 -0.057 0.000 0.768 423 A CB 0.013 18.986 19.000 -0.046 0.000 1.017 423 A HN 0.516 nan 8.150 nan 0.000 0.496 424 V N 0.398 120.204 119.914 -0.179 0.000 3.113 424 V HA 0.886 5.006 4.120 0.000 0.000 0.316 424 V C 0.311 176.268 176.094 -0.229 0.000 1.125 424 V CA -0.206 61.946 62.300 -0.248 0.000 1.026 424 V CB 1.194 32.724 31.823 -0.488 0.000 1.080 424 V HN 1.168 nan 8.190 nan 0.000 0.444 425 T N -1.393 113.039 114.554 -0.204 0.000 2.828 425 T HA 0.423 4.773 4.350 0.000 0.000 0.290 425 T C -1.836 172.762 174.700 -0.170 0.000 1.019 425 T CA -1.100 60.911 62.100 -0.147 0.000 1.031 425 T CB 0.866 69.668 68.868 -0.109 0.000 1.001 425 T HN 0.605 nan 8.240 nan 0.000 0.531 426 P HA -0.100 nan 4.420 nan 0.000 0.220 426 P C 1.724 178.981 177.300 -0.073 0.000 1.148 426 P CA 0.732 63.777 63.100 -0.093 0.000 0.803 426 P CB 0.070 31.769 31.700 -0.001 0.000 0.782 427 Q N 0.273 120.053 119.800 -0.033 0.000 2.020 427 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 427 Q C 2.317 178.274 176.000 -0.073 0.000 0.982 427 Q CA 1.818 57.611 55.803 -0.018 0.000 0.838 427 Q CB -0.803 27.907 28.738 -0.046 0.000 0.899 427 Q HN 0.010 nan 8.270 nan 0.000 0.423 428 R N -0.125 120.288 120.500 -0.146 0.000 2.096 428 R HA -0.130 4.210 4.340 0.000 0.000 0.235 428 R C 1.988 178.170 176.300 -0.198 0.000 1.127 428 R CA 1.657 57.654 56.100 -0.172 0.000 0.968 428 R CB -0.082 30.054 30.300 -0.273 0.000 0.861 428 R HN 0.415 nan 8.270 nan 0.000 0.440 429 E N -0.353 119.651 120.200 -0.327 0.000 2.204 429 E HA -0.152 4.198 4.350 0.000 0.000 0.195 429 E C 0.422 177.015 176.600 -0.012 0.000 0.990 429 E CA 1.063 57.330 56.400 -0.221 0.000 0.821 429 E CB 0.014 29.572 29.700 -0.237 0.000 0.750 429 E HN 0.427 nan 8.360 nan 0.000 0.477 430 N N -0.133 118.543 118.700 -0.040 0.000 2.321 430 N HA 0.101 4.841 4.740 0.000 0.000 0.242 430 N C -1.227 174.315 175.510 0.054 0.000 1.141 430 N CA -0.107 52.944 53.050 0.001 0.000 0.864 430 N CB 1.161 39.628 38.487 -0.032 0.000 1.100 430 N HN -0.154 nan 8.380 nan 0.000 0.510 431 S N 0.552 116.297 115.700 0.075 0.000 2.568 431 S HA 0.638 5.108 4.470 0.000 0.000 0.302 431 S C -0.665 173.999 174.600 0.107 0.000 1.082 431 S CA -0.664 57.588 58.200 0.087 0.000 1.009 431 S CB 2.001 65.250 63.200 0.081 0.000 1.069 431 S HN 0.197 nan 8.310 nan 0.000 0.500 432 M N 1.911 121.565 119.600 0.091 0.000 2.520 432 M HA 0.728 5.208 4.480 0.000 0.000 0.280 432 M C -2.119 174.224 176.300 0.072 0.000 1.232 432 M CA -0.414 54.930 55.300 0.075 0.000 0.892 432 M CB 1.795 34.424 32.600 0.049 0.000 1.728 432 M HN 0.788 nan 8.290 nan 0.000 0.475 433 A N 1.781 124.639 122.820 0.063 0.000 2.556 433 A HA 0.814 5.134 4.320 0.000 0.000 0.294 433 A C -0.755 176.852 177.584 0.038 0.000 1.091 433 A CA -0.669 51.406 52.037 0.063 0.000 0.704 433 A CB 0.710 19.770 19.000 0.100 0.000 1.300 433 A HN 1.260 nan 8.150 nan 0.000 0.406 434 C N -0.099 119.217 119.300 0.026 0.000 2.396 434 C HA 0.656 5.116 4.460 0.000 0.000 0.359 434 C C 1.730 176.721 174.990 0.001 0.000 1.307 434 C CA -0.029 58.992 59.018 0.005 0.000 2.392 434 C CB -0.129 27.602 27.740 -0.015 0.000 2.245 434 C HN 0.756 nan 8.230 nan 0.000 0.615 435 V N 1.397 121.302 119.914 -0.016 0.000 2.233 435 V HA -0.099 4.021 4.120 0.000 0.000 0.247 435 V C 1.989 178.040 176.094 -0.072 0.000 1.050 435 V CA 2.651 64.923 62.300 -0.046 0.000 1.010 435 V CB -1.398 30.395 31.823 -0.050 0.000 0.637 435 V HN 1.408 nan 8.190 nan 0.000 0.444 436 S N -1.475 114.158 115.700 -0.112 0.000 3.469 436 S HA -0.267 4.203 4.470 0.000 0.000 0.628 436 S C -0.174 174.297 174.600 -0.215 0.000 2.687 436 S CA 0.865 58.932 58.200 -0.221 0.000 3.829 436 S CB -1.410 61.695 63.200 -0.158 0.000 0.258 436 S HN 0.308 nan 8.310 nan 0.000 1.222 437 F N 3.465 123.404 119.950 -0.018 0.000 2.545 437 F HA 0.293 4.820 4.527 0.001 0.000 0.348 437 F C -0.296 175.473 175.800 -0.051 0.000 1.163 437 F CA -0.624 57.364 58.000 -0.020 0.000 1.331 437 F CB -0.035 38.968 39.000 0.006 0.000 1.138 437 F HN 0.380 nan 8.300 nan 0.000 0.602 438 P HA -0.024 nan 4.420 nan 0.000 0.245 438 P C 0.979 178.369 177.300 0.151 0.000 1.203 438 P CA 1.043 64.280 63.100 0.228 0.000 0.792 438 P CB -0.058 31.762 31.700 0.199 0.000 0.997 439 T N -3.376 111.163 114.554 -0.024 0.000 3.035 439 T HA 0.010 4.360 4.350 0.000 0.000 0.259 439 T C 1.120 175.824 174.700 0.008 0.000 1.078 439 T CA -0.029 62.061 62.100 -0.017 0.000 1.132 439 T CB -1.303 67.470 68.868 -0.159 0.000 0.900 439 T HN 0.046 nan 8.240 nan 0.000 0.480 440 C N 5.230 124.492 119.300 -0.064 0.000 2.627 440 C HA 0.371 4.831 4.460 0.000 0.000 0.404 440 C C -0.491 174.449 174.990 -0.084 0.000 1.340 440 C CA -1.821 57.145 59.018 -0.086 0.000 1.758 440 C CB 0.629 28.271 27.740 -0.164 0.000 2.501 440 C HN 0.413 nan 8.230 nan 0.000 0.588 441 P HA -0.016 nan 4.420 nan 0.000 0.241 441 P C 0.718 178.000 177.300 -0.030 0.000 1.191 441 P CA 1.185 64.285 63.100 0.001 0.000 0.771 441 P CB 0.096 31.811 31.700 0.025 0.000 0.929 442 L N -1.332 119.843 121.223 -0.081 0.000 2.640 442 L HA 0.334 4.674 4.340 0.000 0.000 0.230 442 L C 1.140 177.916 176.870 -0.156 0.000 1.123 442 L CA -0.494 54.297 54.840 -0.083 0.000 0.900 442 L CB -0.311 41.709 42.059 -0.065 0.000 1.146 442 L HN -0.182 nan 8.230 nan 0.000 0.484 443 A N 0.356 122.982 122.820 -0.324 0.000 2.546 443 A HA 0.208 4.529 4.320 0.000 0.000 0.243 443 A C 1.015 178.360 177.584 -0.399 0.000 1.063 443 A CA 0.373 52.049 52.037 -0.600 0.000 0.757 443 A CB 0.406 18.557 19.000 -1.416 0.000 0.991 443 A HN 0.344 nan 8.150 nan 0.000 0.503 444 M N 1.446 120.919 119.600 -0.211 0.000 2.730 444 M HA 0.270 4.750 4.480 0.000 0.000 0.258 444 M C 0.797 177.152 176.300 0.092 0.000 1.279 444 M CA 1.179 56.480 55.300 0.001 0.000 1.183 444 M CB 0.317 32.922 32.600 0.008 0.000 1.291 444 M HN 0.787 nan 8.290 nan 0.000 0.518 445 A N 0.130 122.950 122.820 -0.000 0.000 2.515 445 A HA 0.560 4.880 4.320 0.000 0.000 0.296 445 A C -0.823 176.852 177.584 0.152 0.000 1.094 445 A CA -0.826 51.209 52.037 -0.003 0.000 0.718 445 A CB 1.183 19.831 19.000 -0.587 0.000 1.307 445 A HN 0.125 nan 8.150 nan 0.000 0.408 446 E N -0.083 120.269 120.200 0.254 0.000 2.415 446 E HA 0.354 4.704 4.350 0.000 0.000 0.262 446 E C 0.727 177.457 176.600 0.217 0.000 1.038 446 E CA 0.784 57.372 56.400 0.313 0.000 0.921 446 E CB 1.425 31.302 29.700 0.295 0.000 0.950 446 E HN 0.747 nan 8.360 nan 0.000 0.438 447 A N 2.618 125.562 122.820 0.207 0.000 1.848 447 A HA -0.012 4.308 4.320 0.000 0.000 0.184 447 A C 1.805 179.516 177.584 0.212 0.000 1.946 447 A CA 0.544 52.695 52.037 0.191 0.000 1.093 447 A CB -0.365 18.692 19.000 0.094 0.000 1.014 447 A HN 0.628 nan 8.150 nan 0.000 0.638 448 E N 0.494 120.774 120.200 0.132 0.000 2.058 448 E HA -0.224 4.126 4.350 0.000 0.000 0.194 448 E C 1.907 178.589 176.600 0.136 0.000 0.997 448 E CA 1.594 58.059 56.400 0.108 0.000 0.801 448 E CB -0.160 29.571 29.700 0.052 0.000 0.746 448 E HN 0.495 nan 8.360 nan 0.000 0.450 449 R N -0.845 119.754 120.500 0.165 0.000 2.235 449 R HA -0.058 4.282 4.340 0.000 0.000 0.213 449 R C 2.031 178.467 176.300 0.227 0.000 1.059 449 R CA 0.890 57.091 56.100 0.169 0.000 0.997 449 R CB -0.172 30.227 30.300 0.164 0.000 0.884 449 R HN 0.302 nan 8.270 nan 0.000 0.462 450 F N 0.588 120.596 119.950 0.095 0.000 2.446 450 F HA 0.031 4.558 4.527 0.000 0.000 0.292 450 F C 1.817 177.682 175.800 0.108 0.000 1.096 450 F CA 0.219 58.275 58.000 0.094 0.000 1.438 450 F CB -0.054 38.999 39.000 0.087 0.000 1.107 450 F HN -0.159 nan 8.300 nan 0.000 0.546 451 L N 1.714 123.008 121.223 0.118 0.000 1.990 451 L HA -0.113 4.227 4.340 0.000 0.000 0.213 451 L C -0.827 176.041 176.870 -0.004 0.000 1.072 451 L CA 2.373 57.243 54.840 0.050 0.000 0.755 451 L CB -1.748 40.388 42.059 0.129 0.000 0.889 451 L HN 0.007 nan 8.230 nan 0.000 0.432 452 P HA -0.173 nan 4.420 nan 0.000 0.214 452 P C 1.868 179.131 177.300 -0.062 0.000 1.163 452 P CA 2.334 65.425 63.100 -0.014 0.000 0.889 452 P CB -0.216 31.479 31.700 -0.008 0.000 0.790 453 S N -1.803 113.848 115.700 -0.081 0.000 2.428 453 S HA -0.142 4.328 4.470 0.000 0.000 0.230 453 S C 1.871 176.382 174.600 -0.148 0.000 1.014 453 S CA 0.565 58.709 58.200 -0.094 0.000 0.957 453 S CB -1.646 61.521 63.200 -0.056 0.000 0.784 453 S HN 0.021 nan 8.310 nan 0.000 0.499 454 F N 3.069 122.745 119.950 -0.458 0.000 2.102 454 F HA 0.050 4.577 4.527 0.000 0.000 0.298 454 F C 1.876 177.509 175.800 -0.277 0.000 1.105 454 F CA 0.859 58.536 58.000 -0.539 0.000 1.239 454 F CB -0.385 38.009 39.000 -1.010 0.000 0.991 454 F HN 0.081 nan 8.300 nan 0.000 0.474 455 I N 0.524 120.900 120.570 -0.324 0.000 2.493 455 I HA -0.217 3.953 4.170 0.000 0.000 0.254 455 I C 1.863 177.821 176.117 -0.264 0.000 1.160 455 I CA 1.074 62.172 61.300 -0.336 0.000 1.445 455 I CB -1.509 36.402 38.000 -0.148 0.000 1.086 455 I HN 0.147 nan 8.210 nan 0.000 0.433 456 D N 1.079 121.362 120.400 -0.195 0.000 2.117 456 D HA -0.159 4.481 4.640 0.000 0.000 0.197 456 D C 1.902 178.102 176.300 -0.167 0.000 0.987 456 D CA 0.997 54.911 54.000 -0.144 0.000 0.829 456 D CB -0.200 40.540 40.800 -0.100 0.000 0.961 456 D HN 0.323 nan 8.370 nan 0.000 0.460 457 N N 0.544 119.113 118.700 -0.217 0.000 2.142 457 N HA -0.090 4.650 4.740 0.000 0.000 0.186 457 N C 1.900 177.261 175.510 -0.248 0.000 1.023 457 N CA 0.456 53.384 53.050 -0.203 0.000 0.852 457 N CB -0.061 38.314 38.487 -0.186 0.000 0.998 457 N HN 0.182 nan 8.380 nan 0.000 0.424 458 I N 1.891 122.219 120.570 -0.404 0.000 2.226 458 I HA -0.195 3.975 4.170 0.000 0.000 0.245 458 I C 1.581 177.576 176.117 -0.204 0.000 1.100 458 I CA 1.228 62.313 61.300 -0.358 0.000 1.374 458 I CB -1.088 36.609 38.000 -0.504 0.000 1.057 458 I HN 0.028 nan 8.210 nan 0.000 0.413 459 D N 1.045 121.334 120.400 -0.185 0.000 2.123 459 D HA -0.168 4.472 4.640 0.000 0.000 0.196 459 D C 1.908 178.153 176.300 -0.092 0.000 0.992 459 D CA 0.999 54.927 54.000 -0.121 0.000 0.833 459 D CB -0.258 40.474 40.800 -0.115 0.000 0.954 459 D HN 0.294 nan 8.370 nan 0.000 0.455 460 N N 0.372 119.013 118.700 -0.099 0.000 2.120 460 N HA -0.081 4.659 4.740 0.000 0.000 0.188 460 N C 2.112 177.581 175.510 -0.068 0.000 1.024 460 N CA 0.426 53.429 53.050 -0.078 0.000 0.852 460 N CB -0.414 38.029 38.487 -0.075 0.000 1.003 460 N HN 0.263 nan 8.380 nan 0.000 0.424 461 L N 0.357 121.546 121.223 -0.057 0.000 2.083 461 L HA -0.099 4.241 4.340 0.000 0.000 0.209 461 L C 2.295 179.207 176.870 0.070 0.000 1.083 461 L CA 0.828 55.674 54.840 0.010 0.000 0.752 461 L CB -0.335 41.744 42.059 0.032 0.000 0.899 461 L HN 0.152 nan 8.230 nan 0.000 0.433 462 M N -0.462 119.154 119.600 0.027 0.000 2.117 462 M HA -0.149 4.331 4.480 0.000 0.000 0.262 462 M C 2.601 178.916 176.300 0.024 0.000 1.065 462 M CA 1.917 57.251 55.300 0.058 0.000 1.114 462 M CB -1.234 31.379 32.600 0.022 0.000 1.361 462 M HN 0.289 nan 8.290 nan 0.000 0.408 463 A N 0.506 123.311 122.820 -0.025 0.000 1.877 463 A HA -0.213 4.108 4.320 0.000 0.000 0.216 463 A C 2.299 179.836 177.584 -0.078 0.000 1.186 463 A CA 2.112 54.121 52.037 -0.046 0.000 0.620 463 A CB -0.760 18.207 19.000 -0.055 0.000 0.822 463 A HN 0.521 nan 8.150 nan 0.000 0.443 464 K N -1.103 119.218 120.400 -0.132 0.000 2.113 464 K HA -0.233 4.087 4.320 0.000 0.000 0.208 464 K C 1.241 177.629 176.600 -0.353 0.000 1.047 464 K CA 1.798 57.928 56.287 -0.261 0.000 0.928 464 K CB -0.275 32.010 32.500 -0.359 0.000 0.716 464 K HN 0.655 nan 8.250 nan 0.000 0.446 465 H N -1.152 117.905 119.070 -0.022 0.000 2.529 465 H HA 0.144 4.700 4.556 0.000 0.000 0.277 465 H C 0.752 176.044 175.328 -0.060 0.000 1.004 465 H CA 0.697 56.727 56.048 -0.029 0.000 1.167 465 H CB 0.706 30.465 29.762 -0.005 0.000 1.445 465 H HN 0.545 nan 8.280 nan 0.000 0.554 466 G N 1.529 110.330 108.800 0.002 0.000 2.221 466 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 466 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 466 G C 0.714 175.587 174.900 -0.045 0.000 1.041 466 G CA 0.660 45.743 45.100 -0.029 0.000 0.807 466 G HN 0.453 nan 8.290 nan 0.000 0.502 467 V N -3.570 116.332 119.914 -0.020 0.000 2.909 467 V HA 0.544 4.664 4.120 0.000 0.000 0.362 467 V C 1.547 177.646 176.094 0.009 0.000 1.356 467 V CA 0.901 63.176 62.300 -0.042 0.000 1.195 467 V CB 0.265 32.035 31.823 -0.088 0.000 1.256 467 V HN 0.176 nan 8.190 nan 0.000 0.567 468 S N 1.193 116.890 115.700 -0.004 0.000 2.442 468 S HA -0.134 4.336 4.470 0.000 0.000 0.236 468 S C 1.383 175.987 174.600 0.005 0.000 1.007 468 S CA 1.854 60.051 58.200 -0.004 0.000 0.965 468 S CB -0.191 62.996 63.200 -0.022 0.000 0.773 468 S HN 0.750 nan 8.310 nan 0.000 0.504 469 D N 0.627 121.032 120.400 0.008 0.000 2.349 469 D HA 0.113 4.753 4.640 0.000 0.000 0.215 469 D C 0.845 177.188 176.300 0.072 0.000 1.016 469 D CA 0.423 54.438 54.000 0.023 0.000 0.870 469 D CB 0.170 40.974 40.800 0.008 0.000 0.917 469 D HN 0.334 nan 8.370 nan 0.000 0.524 470 E N 0.791 121.044 120.200 0.089 0.000 2.330 470 E HA 0.208 4.558 4.350 0.000 0.000 0.256 470 E C 0.459 177.199 176.600 0.234 0.000 1.146 470 E CA -0.261 56.239 56.400 0.167 0.000 0.945 470 E CB 1.165 30.971 29.700 0.177 0.000 1.182 470 E HN 0.327 nan 8.360 nan 0.000 0.480 471 H N -1.709 117.463 119.070 0.171 0.000 3.016 471 H HA 0.556 5.113 4.556 0.000 0.000 0.362 471 H C -1.053 174.294 175.328 0.033 0.000 1.233 471 H CA -0.811 55.279 56.048 0.070 0.000 1.124 471 H CB 0.700 30.480 29.762 0.031 0.000 1.850 471 H HN 0.286 nan 8.280 nan 0.000 0.549 472 I N 2.069 122.613 120.570 -0.044 0.000 2.499 472 I HA 0.135 4.305 4.170 0.000 0.000 0.288 472 I C -0.122 175.990 176.117 -0.009 0.000 1.048 472 I CA -1.221 59.968 61.300 -0.185 0.000 1.062 472 I CB 2.516 40.260 38.000 -0.427 0.000 1.238 472 I HN 0.296 nan 8.210 nan 0.000 0.426 473 V N 7.032 126.975 119.914 0.048 0.000 2.400 473 V HA 0.098 4.218 4.120 0.000 0.000 0.263 473 V C 0.228 176.342 176.094 0.032 0.000 1.026 473 V CA 0.489 62.837 62.300 0.080 0.000 1.077 473 V CB 0.245 32.120 31.823 0.088 0.000 1.054 473 V HN 0.645 nan 8.190 nan 0.000 0.477 474 M N 6.772 126.395 119.600 0.037 0.000 2.243 474 M HA 0.592 5.072 4.480 0.000 0.000 0.324 474 M C -0.522 175.826 176.300 0.081 0.000 1.031 474 M CA -0.372 54.959 55.300 0.052 0.000 0.949 474 M CB 1.330 33.960 32.600 0.049 0.000 1.615 474 M HN 0.555 nan 8.290 nan 0.000 0.430 475 R N 2.767 123.310 120.500 0.072 0.000 2.725 475 R HA 0.792 5.133 4.340 0.000 0.000 0.277 475 R C -1.660 174.664 176.300 0.039 0.000 0.987 475 R CA -0.983 55.152 56.100 0.059 0.000 0.901 475 R CB 2.631 32.949 30.300 0.031 0.000 1.207 475 R HN 0.460 nan 8.270 nan 0.000 0.463 476 V N 1.024 120.960 119.914 0.037 0.000 2.487 476 V HA 0.441 4.561 4.120 0.000 0.000 0.298 476 V C -0.380 175.730 176.094 0.026 0.000 1.028 476 V CA -0.639 61.660 62.300 -0.001 0.000 0.860 476 V CB 1.931 33.753 31.823 -0.002 0.000 0.991 476 V HN 0.761 nan 8.190 nan 0.000 0.427 477 T N 2.929 117.501 114.554 0.030 0.000 2.824 477 T HA 0.512 4.862 4.350 0.000 0.000 0.282 477 T C 1.193 175.926 174.700 0.055 0.000 0.993 477 T CA 0.380 62.494 62.100 0.024 0.000 0.967 477 T CB 1.583 70.445 68.868 -0.010 0.000 0.960 477 T HN 0.884 nan 8.240 nan 0.000 0.441 478 G N 2.313 111.121 108.800 0.012 0.000 2.470 478 G HA2 0.068 4.028 3.960 0.000 0.000 0.220 478 G HA3 0.068 4.028 3.960 0.000 0.000 0.220 478 G C 0.806 175.679 174.900 -0.044 0.000 1.121 478 G CA 0.952 46.037 45.100 -0.025 0.000 0.766 478 G HN 1.107 nan 8.290 nan 0.000 0.553 479 C N -3.995 115.284 119.300 -0.034 0.000 3.321 479 C HA 0.656 5.116 4.460 0.000 0.000 0.329 479 C C -1.965 172.984 174.990 -0.069 0.000 1.394 479 C CA -1.051 57.949 59.018 -0.029 0.000 1.291 479 C CB 1.621 29.321 27.740 -0.067 0.000 1.606 479 C HN 0.016 nan 8.230 nan 0.000 0.463 480 P HA -0.048 nan 4.420 nan 0.000 0.231 480 P C 0.839 178.061 177.300 -0.131 0.000 1.158 480 P CA 1.204 64.164 63.100 -0.233 0.000 0.763 480 P CB -0.110 31.266 31.700 -0.541 0.000 0.805 481 N N 0.751 119.393 118.700 -0.098 0.000 2.272 481 N HA -0.103 4.637 4.740 0.000 0.000 0.185 481 N C 1.653 177.124 175.510 -0.064 0.000 1.014 481 N CA 1.753 54.763 53.050 -0.067 0.000 0.870 481 N CB -0.894 37.559 38.487 -0.057 0.000 0.975 481 N HN 0.269 nan 8.380 nan 0.000 0.433 482 G N -0.401 108.357 108.800 -0.069 0.000 2.147 482 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 482 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 482 G C 1.166 176.033 174.900 -0.055 0.000 1.005 482 G CA 0.432 45.492 45.100 -0.066 0.000 0.713 482 G HN 0.418 nan 8.290 nan 0.000 0.515 483 C N -0.170 119.102 119.300 -0.047 0.000 2.403 483 C HA 0.144 4.604 4.460 0.000 0.000 0.279 483 C C 3.008 177.980 174.990 -0.031 0.000 1.269 483 C CA 1.458 60.452 59.018 -0.040 0.000 1.774 483 C CB -1.117 26.601 27.740 -0.036 0.000 1.993 483 C HN 0.933 nan 8.230 nan 0.000 0.496 484 G N -0.533 108.252 108.800 -0.025 0.000 2.776 484 G HA2 -0.002 3.958 3.960 0.000 0.000 0.209 484 G HA3 -0.002 3.958 3.960 0.000 0.000 0.209 484 G C 0.869 175.759 174.900 -0.016 0.000 1.145 484 G CA -0.082 45.011 45.100 -0.011 0.000 0.791 484 G HN 0.698 nan 8.290 nan 0.000 0.530 485 R N -1.449 119.031 120.500 -0.033 0.000 3.651 485 R HA -0.243 4.097 4.340 0.000 0.000 0.292 485 R C 1.697 177.973 176.300 -0.041 0.000 1.161 485 R CA 0.345 56.421 56.100 -0.040 0.000 0.787 485 R CB -2.063 28.217 30.300 -0.033 0.000 1.249 485 R HN 0.436 nan 8.270 nan 0.000 0.476 486 A N 0.350 123.140 122.820 -0.050 0.000 2.019 486 A HA -0.070 4.250 4.320 0.000 0.000 0.219 486 A C 1.854 179.377 177.584 -0.102 0.000 1.164 486 A CA 0.971 52.974 52.037 -0.058 0.000 0.644 486 A CB -0.078 18.884 19.000 -0.063 0.000 0.805 486 A HN 0.226 nan 8.150 nan 0.000 0.449 487 M N -0.682 118.840 119.600 -0.130 0.000 2.682 487 M HA 0.221 4.701 4.480 0.000 0.000 0.235 487 M C 0.692 176.939 176.300 -0.089 0.000 1.114 487 M CA 0.811 56.019 55.300 -0.153 0.000 1.053 487 M CB -0.778 31.722 32.600 -0.168 0.000 1.599 487 M HN 0.367 nan 8.290 nan 0.000 0.520 488 L N -1.218 119.970 121.223 -0.058 0.000 3.259 488 L HA 0.374 4.714 4.340 0.000 0.000 0.292 488 L C 0.708 177.570 176.870 -0.014 0.000 1.219 488 L CA -0.367 54.454 54.840 -0.033 0.000 1.035 488 L CB 0.375 42.422 42.059 -0.020 0.000 1.424 488 L HN 0.061 nan 8.230 nan 0.000 0.603 489 A N -0.096 122.718 122.820 -0.012 0.000 2.271 489 A HA 0.320 4.640 4.320 0.000 0.000 0.288 489 A C 0.975 178.572 177.584 0.023 0.000 1.094 489 A CA -0.244 51.800 52.037 0.012 0.000 0.828 489 A CB 0.698 19.709 19.000 0.018 0.000 1.091 489 A HN 0.288 nan 8.150 nan 0.000 0.493 490 E N -0.717 119.503 120.200 0.034 0.000 2.107 490 E HA 0.021 4.371 4.350 0.000 0.000 0.191 490 E C -0.506 176.151 176.600 0.095 0.000 0.982 490 E CA 0.985 57.418 56.400 0.055 0.000 0.809 490 E CB 0.117 29.853 29.700 0.060 0.000 0.756 490 E HN 0.335 nan 8.360 nan 0.000 0.459 491 V N 0.699 120.655 119.914 0.071 0.000 2.482 491 V HA 0.493 4.613 4.120 0.000 0.000 0.295 491 V C -0.099 176.044 176.094 0.081 0.000 1.026 491 V CA -0.788 61.566 62.300 0.089 0.000 0.856 491 V CB 1.628 33.467 31.823 0.027 0.000 1.001 491 V HN 0.143 nan 8.190 nan 0.000 0.424 492 G N 4.229 113.092 108.800 0.106 0.000 2.513 492 G HA2 0.720 4.680 3.960 0.000 0.000 0.317 492 G HA3 0.720 4.680 3.960 0.000 0.000 0.317 492 G C -1.628 173.336 174.900 0.108 0.000 1.277 492 G CA -0.592 44.549 45.100 0.068 0.000 0.955 492 G HN 0.445 nan 8.290 nan 0.000 0.484 493 L N 1.709 122.957 121.223 0.042 0.000 2.313 493 L HA 0.514 4.854 4.340 0.000 0.000 0.283 493 L C -0.166 176.769 176.870 0.108 0.000 1.013 493 L CA -0.698 54.162 54.840 0.033 0.000 0.816 493 L CB 2.131 44.026 42.059 -0.273 0.000 1.236 493 L HN 0.265 nan 8.230 nan 0.000 0.419 494 V N 2.768 122.825 119.914 0.239 0.000 2.350 494 V HA 0.531 4.651 4.120 0.000 0.000 0.285 494 V C 0.782 177.062 176.094 0.310 0.000 1.014 494 V CA -0.966 61.474 62.300 0.233 0.000 0.831 494 V CB 1.283 33.230 31.823 0.207 0.000 1.000 494 V HN 0.853 nan 8.190 nan 0.000 0.433 495 G N 3.038 111.991 108.800 0.255 0.000 2.265 495 G HA2 0.158 4.118 3.960 0.000 0.000 0.240 495 G HA3 0.158 4.118 3.960 0.000 0.000 0.240 495 G C 0.459 175.408 174.900 0.083 0.000 1.270 495 G CA 0.128 45.235 45.100 0.012 0.000 0.901 495 G HN 0.824 nan 8.290 nan 0.000 0.507 496 K N 0.920 121.246 120.400 -0.124 0.000 2.474 496 K HA 0.547 4.867 4.320 0.000 0.000 0.202 496 K C 0.719 177.246 176.600 -0.122 0.000 1.248 496 K CA 0.691 56.892 56.287 -0.144 0.000 0.946 496 K CB 0.519 32.838 32.500 -0.302 0.000 1.102 496 K HN 0.755 nan 8.250 nan 0.000 0.541 497 A N 0.727 123.440 122.820 -0.177 0.000 2.540 497 A HA 0.463 4.783 4.320 0.000 0.000 0.291 497 A C -2.934 174.551 177.584 -0.166 0.000 1.083 497 A CA -1.122 50.845 52.037 -0.117 0.000 0.650 497 A CB 0.674 19.614 19.000 -0.099 0.000 1.292 497 A HN -0.101 nan 8.150 nan 0.000 0.435 498 P HA 0.303 nan 4.420 nan 0.000 0.260 498 P C 0.993 178.195 177.300 -0.163 0.000 1.185 498 P CA 2.364 65.401 63.100 -0.105 0.000 0.763 498 P CB 0.395 32.046 31.700 -0.082 0.000 0.776 499 G N 2.763 111.426 108.800 -0.228 0.000 2.175 499 G HA2 -0.288 3.673 3.960 0.000 0.000 0.265 499 G HA3 -0.288 3.673 3.960 0.000 0.000 0.265 499 G C 0.079 174.813 174.900 -0.277 0.000 0.979 499 G CA -0.184 44.799 45.100 -0.195 0.000 0.663 499 G HN 0.578 nan 8.290 nan 0.000 0.533 500 R N -1.026 119.175 120.500 -0.499 0.000 2.670 500 R HA 0.708 5.048 4.340 0.000 0.000 0.289 500 R C -1.153 174.757 176.300 -0.650 0.000 0.965 500 R CA -0.715 55.161 56.100 -0.373 0.000 0.899 500 R CB 1.525 31.707 30.300 -0.197 0.000 1.173 500 R HN 0.220 nan 8.270 nan 0.000 0.456 501 Y N -0.146 120.102 120.300 -0.086 0.000 2.588 501 Y HA 0.320 4.870 4.550 0.001 0.000 0.343 501 Y C -0.170 175.725 175.900 -0.007 0.000 1.065 501 Y CA -1.285 56.779 58.100 -0.059 0.000 1.038 501 Y CB 1.708 40.106 38.460 -0.102 0.000 1.297 501 Y HN 0.403 nan 8.280 nan 0.000 0.467 502 N N 1.523 120.356 118.700 0.221 0.000 2.479 502 N HA 0.365 5.106 4.740 0.000 0.000 0.285 502 N C -1.506 174.155 175.510 0.252 0.000 1.075 502 N CA -0.517 52.639 53.050 0.178 0.000 0.967 502 N CB 1.598 40.228 38.487 0.238 0.000 1.137 502 N HN 0.528 nan 8.380 nan 0.000 0.472 503 L N 3.611 124.925 121.223 0.151 0.000 2.272 503 L HA 0.340 4.680 4.340 0.000 0.000 0.289 503 L C -0.559 176.390 176.870 0.132 0.000 1.032 503 L CA -0.304 54.654 54.840 0.197 0.000 0.810 503 L CB 0.248 42.437 42.059 0.216 0.000 1.205 503 L HN 0.505 nan 8.230 nan 0.000 0.422 504 H N 6.073 125.213 119.070 0.116 0.000 2.492 504 H HA 0.607 5.163 4.556 0.000 0.000 0.345 504 H C -0.994 174.372 175.328 0.064 0.000 1.136 504 H CA -0.736 55.361 56.048 0.081 0.000 1.202 504 H CB 2.099 31.876 29.762 0.026 0.000 1.524 504 H HN 0.522 nan 8.280 nan 0.000 0.506 505 L N -0.106 121.185 121.223 0.112 0.000 2.393 505 L HA 0.428 4.768 4.340 0.000 0.000 0.260 505 L C 0.738 177.591 176.870 -0.027 0.000 1.002 505 L CA -0.530 54.324 54.840 0.022 0.000 0.818 505 L CB 2.392 44.365 42.059 -0.144 0.000 1.369 505 L HN 0.981 nan 8.230 nan 0.000 0.412 506 G N 0.704 109.472 108.800 -0.055 0.000 2.168 506 G HA2 -0.147 3.813 3.960 0.000 0.000 0.197 506 G HA3 -0.147 3.813 3.960 0.000 0.000 0.197 506 G C 0.319 175.186 174.900 -0.055 0.000 0.997 506 G CA -0.231 44.816 45.100 -0.088 0.000 0.658 506 G HN 1.020 nan 8.290 nan 0.000 0.513 507 G N 0.113 108.900 108.800 -0.021 0.000 2.553 507 G HA2 0.594 4.555 3.960 0.000 0.000 0.278 507 G HA3 0.594 4.555 3.960 0.000 0.000 0.278 507 G C 0.133 175.023 174.900 -0.018 0.000 1.349 507 G CA 0.369 45.457 45.100 -0.020 0.000 1.037 507 G HN 1.169 nan 8.290 nan 0.000 0.508 508 N N -2.761 115.936 118.700 -0.005 0.000 2.629 508 N HA 0.293 5.033 4.740 0.000 0.000 0.279 508 N C 0.778 176.308 175.510 0.034 0.000 1.344 508 N CA -1.045 52.011 53.050 0.009 0.000 0.789 508 N CB 1.324 39.817 38.487 0.010 0.000 1.508 508 N HN 0.367 nan 8.380 nan 0.000 0.516 509 R N -0.454 120.078 120.500 0.054 0.000 2.096 509 R HA 0.033 4.373 4.340 0.000 0.000 0.235 509 R C 1.472 177.832 176.300 0.099 0.000 1.127 509 R CA 1.878 58.032 56.100 0.090 0.000 0.968 509 R CB -0.746 29.623 30.300 0.115 0.000 0.861 509 R HN 0.769 nan 8.270 nan 0.000 0.440 510 I N -2.849 117.780 120.570 0.097 0.000 3.428 510 I HA 0.269 4.440 4.170 0.000 0.000 0.286 510 I C 0.737 176.887 176.117 0.054 0.000 1.287 510 I CA 0.596 61.958 61.300 0.103 0.000 1.396 510 I CB 0.035 38.145 38.000 0.183 0.000 1.062 510 I HN 0.173 nan 8.210 nan 0.000 0.471 511 G N 2.572 111.400 108.800 0.045 0.000 2.256 511 G HA2 -0.262 3.698 3.960 0.000 0.000 0.272 511 G HA3 -0.262 3.698 3.960 0.000 0.000 0.272 511 G C 0.483 175.412 174.900 0.049 0.000 1.076 511 G CA 0.512 45.631 45.100 0.032 0.000 0.882 511 G HN 0.668 nan 8.290 nan 0.000 0.497 512 T N -3.462 111.086 114.554 -0.011 0.000 3.085 512 T HA 0.532 4.883 4.350 0.000 0.000 0.264 512 T C 0.585 175.153 174.700 -0.221 0.000 1.019 512 T CA 0.330 62.322 62.100 -0.179 0.000 0.910 512 T CB 0.706 69.540 68.868 -0.057 0.000 1.059 512 T HN 0.642 nan 8.240 nan 0.000 0.542 513 R N 0.742 121.167 120.500 -0.125 0.000 2.621 513 R HA 0.568 4.908 4.340 0.000 0.000 0.284 513 R C -1.310 174.940 176.300 -0.082 0.000 0.998 513 R CA -0.939 55.096 56.100 -0.107 0.000 0.895 513 R CB 1.171 31.425 30.300 -0.075 0.000 1.195 513 R HN 0.119 nan 8.270 nan 0.000 0.450 514 I N 5.386 125.906 120.570 -0.083 0.000 2.395 514 I HA 0.269 4.439 4.170 0.000 0.000 0.289 514 I C -1.961 174.129 176.117 -0.045 0.000 1.023 514 I CA -2.667 58.592 61.300 -0.069 0.000 1.350 514 I CB 0.960 38.914 38.000 -0.077 0.000 1.409 514 I HN 0.476 nan 8.210 nan 0.000 0.507 515 P HA 0.245 nan 4.420 nan 0.000 0.281 515 P C -0.332 177.038 177.300 0.117 0.000 1.252 515 P CA -0.584 62.538 63.100 0.037 0.000 0.778 515 P CB 1.155 32.897 31.700 0.070 0.000 0.895 516 R N 3.545 124.075 120.500 0.051 0.000 2.582 516 R HA 0.310 4.651 4.340 0.000 0.000 0.271 516 R C 0.511 176.780 176.300 -0.051 0.000 1.078 516 R CA -0.634 55.475 56.100 0.015 0.000 1.127 516 R CB 0.356 30.642 30.300 -0.023 0.000 1.038 516 R HN 0.499 nan 8.270 nan 0.000 0.500 517 M N 4.127 123.569 119.600 -0.264 0.000 2.246 517 M HA -0.039 4.441 4.480 0.000 0.000 0.350 517 M C -0.414 175.801 176.300 -0.142 0.000 1.406 517 M CA 0.280 55.236 55.300 -0.574 0.000 1.089 517 M CB 0.605 32.884 32.600 -0.535 0.000 1.782 517 M HN 0.799 nan 8.290 nan 0.000 0.457 518 Y N 5.801 125.967 120.300 -0.223 0.000 2.353 518 Y HA 0.368 4.919 4.550 0.001 0.000 0.294 518 Y C -0.261 175.602 175.900 -0.062 0.000 1.135 518 Y CA 0.953 58.997 58.100 -0.094 0.000 1.176 518 Y CB 0.675 39.112 38.460 -0.039 0.000 1.124 518 Y HN 0.531 nan 8.280 nan 0.000 0.537 519 K N 0.777 121.098 120.400 -0.132 0.000 2.469 519 K HA 0.266 4.586 4.320 0.000 0.000 0.254 519 K C -1.466 175.089 176.600 -0.075 0.000 0.939 519 K CA -0.841 55.337 56.287 -0.182 0.000 0.812 519 K CB 2.867 35.253 32.500 -0.191 0.000 1.301 519 K HN 0.051 nan 8.250 nan 0.000 0.433 520 E N 1.691 121.854 120.200 -0.062 0.000 2.238 520 E HA 0.159 4.509 4.350 0.000 0.000 0.267 520 E C -0.755 175.829 176.600 -0.028 0.000 0.887 520 E CA -0.492 55.889 56.400 -0.032 0.000 0.769 520 E CB 0.954 30.638 29.700 -0.026 0.000 1.187 520 E HN 0.573 nan 8.360 nan 0.000 0.416 521 N N 2.437 121.119 118.700 -0.031 0.000 2.705 521 N HA -0.189 4.551 4.740 0.000 0.000 0.255 521 N C -0.990 174.507 175.510 -0.022 0.000 1.008 521 N CA 1.346 54.365 53.050 -0.051 0.000 0.742 521 N CB -1.416 37.027 38.487 -0.073 0.000 0.906 521 N HN 0.547 nan 8.380 nan 0.000 0.541 522 I N -3.418 117.164 120.570 0.020 0.000 2.863 522 I HA 0.688 4.858 4.170 0.000 0.000 0.311 522 I C 0.945 177.114 176.117 0.086 0.000 1.026 522 I CA -0.777 60.550 61.300 0.044 0.000 1.077 522 I CB 1.940 39.972 38.000 0.055 0.000 1.262 522 I HN 0.137 nan 8.210 nan 0.000 0.461 523 T N -1.400 113.208 114.554 0.090 0.000 2.881 523 T HA 0.243 4.593 4.350 0.000 0.000 0.278 523 T C 0.831 175.642 174.700 0.186 0.000 0.982 523 T CA -0.282 61.892 62.100 0.124 0.000 0.989 523 T CB 1.819 70.740 68.868 0.089 0.000 1.058 523 T HN 0.890 nan 8.240 nan 0.000 0.529 524 E N 0.703 121.046 120.200 0.240 0.000 2.070 524 E HA -0.134 4.216 4.350 0.000 0.000 0.197 524 E C -0.797 175.948 176.600 0.242 0.000 1.004 524 E CA 1.424 58.006 56.400 0.303 0.000 0.805 524 E CB -1.186 28.771 29.700 0.428 0.000 0.744 524 E HN 0.516 nan 8.360 nan 0.000 0.451 525 P HA -0.160 nan 4.420 nan 0.000 0.216 525 P C 0.552 177.931 177.300 0.133 0.000 1.150 525 P CA 1.601 64.786 63.100 0.142 0.000 0.837 525 P CB -0.036 31.729 31.700 0.108 0.000 0.786 526 E N -0.881 119.394 120.200 0.126 0.000 2.106 526 E HA -0.105 4.245 4.350 0.000 0.000 0.192 526 E C 1.994 178.678 176.600 0.141 0.000 0.984 526 E CA 0.805 57.272 56.400 0.111 0.000 0.806 526 E CB -0.505 29.247 29.700 0.087 0.000 0.750 526 E HN 0.272 nan 8.360 nan 0.000 0.458 527 I N 0.727 121.403 120.570 0.176 0.000 2.202 527 I HA -0.248 3.922 4.170 0.000 0.000 0.242 527 I C 2.142 178.395 176.117 0.226 0.000 1.091 527 I CA 0.576 62.003 61.300 0.212 0.000 1.368 527 I CB -0.142 37.997 38.000 0.232 0.000 1.058 527 I HN 0.119 nan 8.210 nan 0.000 0.410 528 L N 0.910 122.269 121.223 0.227 0.000 2.012 528 L HA -0.203 4.137 4.340 0.000 0.000 0.210 528 L C 2.743 179.694 176.870 0.135 0.000 1.073 528 L CA 2.224 57.166 54.840 0.171 0.000 0.748 528 L CB -1.579 40.567 42.059 0.145 0.000 0.891 528 L HN 0.240 nan 8.230 nan 0.000 0.431 529 A N -1.556 121.343 122.820 0.132 0.000 1.902 529 A HA -0.193 4.127 4.320 0.000 0.000 0.217 529 A C 2.490 180.158 177.584 0.139 0.000 1.181 529 A CA 2.016 54.124 52.037 0.120 0.000 0.623 529 A CB -0.654 18.408 19.000 0.103 0.000 0.818 529 A HN 0.474 nan 8.150 nan 0.000 0.443 530 S N -0.054 115.745 115.700 0.165 0.000 2.355 530 S HA -0.057 4.414 4.470 0.000 0.000 0.222 530 S C 1.814 176.537 174.600 0.206 0.000 1.031 530 S CA 1.408 59.737 58.200 0.215 0.000 0.993 530 S CB -0.438 62.935 63.200 0.288 0.000 0.859 530 S HN 0.509 nan 8.310 nan 0.000 0.453 531 L N 1.412 122.739 121.223 0.173 0.000 2.093 531 L HA -0.114 4.226 4.340 0.000 0.000 0.208 531 L C 2.478 179.408 176.870 0.101 0.000 1.085 531 L CA 1.108 56.018 54.840 0.117 0.000 0.755 531 L CB -0.610 41.479 42.059 0.050 0.000 0.904 531 L HN 0.252 nan 8.230 nan 0.000 0.435 532 D N 0.499 120.972 120.400 0.122 0.000 2.092 532 D HA -0.275 4.365 4.640 0.000 0.000 0.193 532 D C 2.027 178.410 176.300 0.139 0.000 0.994 532 D CA 1.593 55.696 54.000 0.170 0.000 0.828 532 D CB 0.109 41.010 40.800 0.167 0.000 0.963 532 D HN 0.340 nan 8.370 nan 0.000 0.450 533 E N -0.243 120.036 120.200 0.131 0.000 2.051 533 E HA -0.163 4.187 4.350 0.000 0.000 0.192 533 E C 2.554 179.214 176.600 0.100 0.000 0.991 533 E CA 0.804 57.272 56.400 0.114 0.000 0.799 533 E CB -0.147 29.634 29.700 0.135 0.000 0.748 533 E HN 0.323 nan 8.360 nan 0.000 0.449 534 L N 0.510 121.829 121.223 0.161 0.000 2.056 534 L HA -0.154 4.186 4.340 0.000 0.000 0.207 534 L C 2.655 179.722 176.870 0.329 0.000 1.078 534 L CA 0.822 55.812 54.840 0.251 0.000 0.749 534 L CB -0.383 41.880 42.059 0.339 0.000 0.901 534 L HN 0.225 nan 8.230 nan 0.000 0.433 535 I N 0.114 120.813 120.570 0.215 0.000 2.361 535 I HA -0.201 3.969 4.170 0.000 0.000 0.251 535 I C 2.606 178.625 176.117 -0.164 0.000 1.133 535 I CA 1.315 62.714 61.300 0.165 0.000 1.413 535 I CB -0.726 37.291 38.000 0.029 0.000 1.073 535 I HN 0.270 nan 8.210 nan 0.000 0.424 536 G N 0.692 109.155 108.800 -0.562 0.000 2.421 536 G HA2 -0.215 3.746 3.960 0.000 0.000 0.216 536 G HA3 -0.215 3.746 3.960 0.000 0.000 0.216 536 G C 1.805 176.587 174.900 -0.197 0.000 1.171 536 G CA 0.388 45.069 45.100 -0.698 0.000 0.775 536 G HN 0.275 nan 8.290 nan 0.000 0.543 537 R N -1.150 119.321 120.500 -0.047 0.000 2.081 537 R HA -0.111 4.229 4.340 0.000 0.000 0.235 537 R C 2.273 178.449 176.300 -0.207 0.000 1.131 537 R CA 1.347 57.456 56.100 0.015 0.000 0.960 537 R CB -0.446 29.980 30.300 0.210 0.000 0.856 537 R HN 0.535 nan 8.270 nan 0.000 0.436 538 W N 1.650 122.651 121.300 -0.498 0.000 2.354 538 W HA -0.163 4.497 4.660 0.000 0.000 0.315 538 W C 2.246 178.444 176.519 -0.534 0.000 1.206 538 W CA 1.594 58.386 57.345 -0.922 0.000 1.290 538 W CB -0.615 28.640 29.460 -0.340 0.000 1.152 538 W HN 0.089 nan 8.180 nan 0.000 0.489 539 A N 0.314 122.906 122.820 -0.379 0.000 1.948 539 A HA -0.245 4.075 4.320 0.000 0.000 0.220 539 A C 1.981 179.352 177.584 -0.356 0.000 1.177 539 A CA 2.337 54.102 52.037 -0.453 0.000 0.636 539 A CB -0.626 18.257 19.000 -0.195 0.000 0.815 539 A HN 0.443 nan 8.150 nan 0.000 0.449 540 K N -1.298 118.950 120.400 -0.254 0.000 2.308 540 K HA 0.065 4.385 4.320 0.000 0.000 0.197 540 K C 1.417 177.923 176.600 -0.157 0.000 1.049 540 K CA 0.983 57.171 56.287 -0.165 0.000 0.991 540 K CB 0.189 32.643 32.500 -0.077 0.000 0.836 540 K HN 0.560 nan 8.250 nan 0.000 0.500 541 E N 0.830 120.905 120.200 -0.207 0.000 2.476 541 E HA 0.005 4.355 4.350 0.000 0.000 0.199 541 E C -0.117 176.440 176.600 -0.071 0.000 1.021 541 E CA -0.245 56.112 56.400 -0.071 0.000 0.907 541 E CB 0.465 30.256 29.700 0.151 0.000 0.974 541 E HN 0.205 nan 8.360 nan 0.000 0.489 542 R N 1.617 121.921 120.500 -0.328 0.000 2.694 542 R HA 0.176 4.516 4.340 0.000 0.000 0.268 542 R C -0.076 176.186 176.300 -0.064 0.000 1.061 542 R CA -0.038 55.957 56.100 -0.174 0.000 1.133 542 R CB 0.712 30.769 30.300 -0.404 0.000 1.020 542 R HN -0.119 nan 8.270 nan 0.000 0.475 543 E N 0.823 121.048 120.200 0.042 0.000 2.351 543 E HA 0.242 4.592 4.350 0.000 0.000 0.255 543 E C -0.253 176.342 176.600 -0.009 0.000 1.188 543 E CA -0.655 55.758 56.400 0.021 0.000 0.940 543 E CB 0.746 30.478 29.700 0.054 0.000 1.094 543 E HN 0.736 nan 8.360 nan 0.000 0.474 544 A N 0.634 123.447 122.820 -0.010 0.000 2.537 544 A HA 0.324 4.644 4.320 0.000 0.000 0.260 544 A C 1.092 178.680 177.584 0.006 0.000 1.082 544 A CA 0.784 52.811 52.037 -0.017 0.000 0.765 544 A CB -1.077 17.916 19.000 -0.012 0.000 1.019 544 A HN 0.786 nan 8.150 nan 0.000 0.507 545 G N 1.670 110.470 108.800 0.001 0.000 2.168 545 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 545 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 545 G C 0.133 175.086 174.900 0.089 0.000 0.997 545 G CA 0.619 45.742 45.100 0.038 0.000 0.708 545 G HN 1.096 nan 8.290 nan 0.000 0.520 546 E N 0.563 120.832 120.200 0.116 0.000 2.259 546 E HA 0.503 4.854 4.350 0.000 0.000 0.281 546 E C 1.199 178.029 176.600 0.383 0.000 1.037 546 E CA -0.008 56.514 56.400 0.204 0.000 0.854 546 E CB 0.264 30.093 29.700 0.215 0.000 1.051 546 E HN 0.373 nan 8.360 nan 0.000 0.409 547 G N 3.123 112.089 108.800 0.277 0.000 2.572 547 G HA2 -0.033 3.927 3.960 0.000 0.000 0.261 547 G HA3 -0.033 3.927 3.960 0.000 0.000 0.261 547 G C 0.273 175.231 174.900 0.097 0.000 1.197 547 G CA -0.516 44.725 45.100 0.235 0.000 0.870 547 G HN 0.740 nan 8.290 nan 0.000 0.548 548 F N 1.556 121.131 119.950 -0.624 0.000 2.095 548 F HA -0.078 4.449 4.527 0.000 0.000 0.298 548 F C 2.481 178.051 175.800 -0.383 0.000 1.104 548 F CA 2.614 59.953 58.000 -1.101 0.000 1.232 548 F CB -0.410 37.778 39.000 -1.354 0.000 0.987 548 F HN 0.454 nan 8.300 nan 0.000 0.475 549 G N -0.203 108.494 108.800 -0.172 0.000 2.459 549 G HA2 -0.302 3.659 3.960 0.000 0.000 0.217 549 G HA3 -0.302 3.659 3.960 0.000 0.000 0.217 549 G C 1.393 176.184 174.900 -0.182 0.000 1.183 549 G CA 1.143 46.148 45.100 -0.158 0.000 0.776 549 G HN 0.350 nan 8.290 nan 0.000 0.552 550 D N -0.123 120.223 120.400 -0.090 0.000 2.144 550 D HA -0.102 4.538 4.640 0.000 0.000 0.199 550 D C 1.976 178.228 176.300 -0.080 0.000 0.984 550 D CA 0.563 54.529 54.000 -0.056 0.000 0.834 550 D CB -0.339 40.471 40.800 0.016 0.000 0.955 550 D HN 0.304 nan 8.370 nan 0.000 0.465 551 F N 1.955 121.799 119.950 -0.176 0.000 2.075 551 F HA -0.238 4.289 4.527 0.000 0.000 0.297 551 F C 2.511 178.155 175.800 -0.261 0.000 1.113 551 F CA 2.292 60.201 58.000 -0.152 0.000 1.218 551 F CB -0.836 38.138 39.000 -0.043 0.000 0.984 551 F HN -0.012 nan 8.300 nan 0.000 0.472 552 T N -1.973 112.231 114.554 -0.584 0.000 2.803 552 T HA -0.168 4.182 4.350 0.000 0.000 0.269 552 T C 1.976 176.398 174.700 -0.463 0.000 1.052 552 T CA 1.616 63.345 62.100 -0.618 0.000 1.136 552 T CB -1.303 67.214 68.868 -0.585 0.000 0.864 552 T HN 0.175 nan 8.240 nan 0.000 0.467 553 V N 1.283 120.988 119.914 -0.348 0.000 2.407 553 V HA 0.030 4.150 4.120 0.000 0.000 0.245 553 V C 2.960 178.909 176.094 -0.242 0.000 1.041 553 V CA 1.675 63.830 62.300 -0.241 0.000 1.040 553 V CB -0.665 31.061 31.823 -0.163 0.000 0.671 553 V HN 0.447 nan 8.190 nan 0.000 0.455 554 R N 0.685 121.023 120.500 -0.270 0.000 2.073 554 R HA -0.105 4.235 4.340 0.000 0.000 0.234 554 R C 2.013 178.139 176.300 -0.290 0.000 1.134 554 R CA 1.658 57.622 56.100 -0.226 0.000 0.952 554 R CB -0.401 29.801 30.300 -0.163 0.000 0.850 554 R HN 0.462 nan 8.270 nan 0.000 0.433 555 A N -0.141 122.367 122.820 -0.521 0.000 2.239 555 A HA 0.155 4.475 4.320 0.000 0.000 0.209 555 A C 1.292 178.690 177.584 -0.310 0.000 1.171 555 A CA 0.821 52.558 52.037 -0.499 0.000 0.768 555 A CB -0.462 17.963 19.000 -0.959 0.000 0.790 555 A HN 0.648 nan 8.150 nan 0.000 0.478 556 G N -0.718 107.927 108.800 -0.258 0.000 2.153 556 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 556 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 556 G C 0.734 175.550 174.900 -0.141 0.000 0.994 556 G CA 0.589 45.591 45.100 -0.163 0.000 0.698 556 G HN 0.510 nan 8.290 nan 0.000 0.521 557 I N -1.140 119.306 120.570 -0.207 0.000 2.439 557 I HA 0.232 4.402 4.170 0.000 0.000 0.251 557 I C 1.098 177.146 176.117 -0.114 0.000 1.139 557 I CA 0.870 62.073 61.300 -0.161 0.000 1.438 557 I CB 0.090 37.928 38.000 -0.271 0.000 1.085 557 I HN 0.323 nan 8.210 nan 0.000 0.427 558 I N -0.579 119.902 120.570 -0.148 0.000 2.752 558 I HA 0.312 4.482 4.170 0.000 0.000 0.295 558 I C -0.627 175.439 176.117 -0.085 0.000 1.219 558 I CA -0.585 60.664 61.300 -0.085 0.000 1.030 558 I CB 1.551 39.471 38.000 -0.133 0.000 1.259 558 I HN -0.170 nan 8.210 nan 0.000 0.423 559 R N 6.924 127.397 120.500 -0.045 0.000 2.490 559 R HA 0.444 4.784 4.340 0.000 0.000 0.280 559 R C -2.402 173.865 176.300 -0.055 0.000 1.077 559 R CA -1.499 54.572 56.100 -0.048 0.000 1.065 559 R CB 0.391 30.675 30.300 -0.026 0.000 1.003 559 R HN 0.407 nan 8.270 nan 0.000 0.470 560 P HA 0.084 nan 4.420 nan 0.000 0.274 560 P C -0.455 176.814 177.300 -0.053 0.000 1.237 560 P CA -0.321 62.742 63.100 -0.062 0.000 0.793 560 P CB 0.805 32.466 31.700 -0.065 0.000 0.977 561 V N 3.893 123.773 119.914 -0.057 0.000 2.334 561 V HA 0.099 4.219 4.120 0.000 0.000 0.267 561 V C 1.536 177.592 176.094 -0.063 0.000 1.040 561 V CA 0.032 62.296 62.300 -0.059 0.000 0.866 561 V CB 0.326 32.109 31.823 -0.068 0.000 1.019 561 V HN 0.460 nan 8.190 nan 0.000 0.468 562 L N 2.328 123.517 121.223 -0.057 0.000 2.463 562 L HA 0.379 4.719 4.340 0.000 0.000 0.219 562 L C 0.563 177.397 176.870 -0.060 0.000 1.088 562 L CA 0.542 55.349 54.840 -0.055 0.000 0.849 562 L CB 0.309 42.341 42.059 -0.044 0.000 1.012 562 L HN 0.605 nan 8.230 nan 0.000 0.468 563 D N -0.459 119.900 120.400 -0.067 0.000 2.668 563 D HA 0.127 4.767 4.640 0.000 0.000 0.247 563 D C -1.823 174.406 176.300 -0.118 0.000 1.268 563 D CA -1.643 52.308 54.000 -0.081 0.000 0.842 563 D CB 0.997 41.760 40.800 -0.062 0.000 1.399 563 D HN -0.231 nan 8.370 nan 0.000 0.530 564 P HA -0.307 nan 4.420 nan 0.000 0.222 564 P C 1.286 178.372 177.300 -0.356 0.000 1.157 564 P CA 1.883 64.879 63.100 -0.174 0.000 0.905 564 P CB 0.181 31.812 31.700 -0.114 0.000 0.792 565 A N -0.773 121.689 122.820 -0.595 0.000 2.024 565 A HA -0.167 4.153 4.320 0.000 0.000 0.220 565 A C 2.326 179.680 177.584 -0.384 0.000 1.164 565 A CA 1.758 53.186 52.037 -1.014 0.000 0.643 565 A CB -0.851 17.719 19.000 -0.716 0.000 0.806 565 A HN 0.179 nan 8.150 nan 0.000 0.451 566 R N -1.307 119.080 120.500 -0.188 0.000 2.287 566 R HA 0.051 4.391 4.340 0.000 0.000 0.197 566 R C 0.454 176.756 176.300 0.003 0.000 0.900 566 R CA 0.867 56.934 56.100 -0.055 0.000 1.052 566 R CB 0.352 30.627 30.300 -0.042 0.000 1.117 566 R HN 0.610 nan 8.270 nan 0.000 0.568 567 D N -0.172 120.216 120.400 -0.019 0.000 2.513 567 D HA -0.041 4.599 4.640 0.000 0.000 0.222 567 D C 1.290 177.592 176.300 0.003 0.000 1.210 567 D CA -0.186 53.820 54.000 0.010 0.000 0.825 567 D CB 0.186 40.980 40.800 -0.010 0.000 1.037 567 D HN 0.045 nan 8.370 nan 0.000 0.506 568 L N -0.283 120.931 121.223 -0.016 0.000 2.056 568 L HA 0.194 4.534 4.340 0.000 0.000 0.207 568 L C -0.035 176.737 176.870 -0.164 0.000 1.078 568 L CA 1.253 56.012 54.840 -0.135 0.000 0.749 568 L CB -0.341 41.576 42.059 -0.236 0.000 0.901 568 L HN -0.005 nan 8.230 nan 0.000 0.433 569 W N 1.033 122.369 121.300 0.060 0.000 2.365 569 W HA 0.352 5.012 4.660 0.000 0.000 0.316 569 W C 0.564 177.106 176.519 0.037 0.000 1.164 569 W CA -0.875 56.508 57.345 0.063 0.000 1.204 569 W CB 0.348 29.855 29.460 0.078 0.000 1.213 569 W HN -0.067 nan 8.180 nan 0.000 0.539 570 D N 0.000 120.562 120.400 0.271 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 54.096 54.000 0.159 0.000 0.868 570 D CB 0.000 40.862 40.800 0.104 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683