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 3kzx_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKQPTAVIF DWYNTLIDTS INIDRTTFYQ VLDQMGYKNI DLDSIPNSTI DATA SEQUENCE PKYLITLLGK RWKEATILYE NSLEKSQKSD NFMLNDGAIE LLDTLKENNI DATA SEQUENCE TMAIVSNKNG ERLRSEIHHK NLTHYFDSII GSGDTGTIKP SPEPVLAALT DATA SEQUENCE NINIEPSKEV FFIGDSISDI QSAIEAGCLP IKYGSXXXXX DILSFKNFYD DATA SEQUENCE IRNFICQLIN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.635 174.600 0.058 0.000 1.055 0 S CA 0.000 58.225 58.200 0.042 0.000 1.107 0 S CB 0.000 63.225 63.200 0.042 0.000 0.593 1 M N 2.816 122.455 119.600 0.064 0.000 2.144 1 M HA 0.415 4.895 4.480 0.001 0.000 0.356 1 M C -0.604 175.734 176.300 0.063 0.000 1.217 1 M CA 0.186 55.539 55.300 0.087 0.000 1.087 1 M CB 1.336 33.995 32.600 0.100 0.000 1.609 1 M HN 0.045 nan 8.290 nan 0.000 0.467 2 K N 1.897 122.349 120.400 0.087 0.000 2.238 2 K HA 0.354 4.675 4.320 0.001 0.000 0.239 2 K C -0.529 176.092 176.600 0.035 0.000 0.987 2 K CA -0.959 55.354 56.287 0.043 0.000 0.857 2 K CB 1.650 34.169 32.500 0.033 0.000 1.154 2 K HN 0.604 nan 8.250 nan 0.000 0.439 3 Q N 1.642 121.418 119.800 -0.040 0.000 2.421 3 Q HA 0.182 4.523 4.340 0.001 0.000 0.255 3 Q C -2.255 173.602 176.000 -0.238 0.000 1.013 3 Q CA -1.496 54.238 55.803 -0.114 0.000 0.895 3 Q CB 0.056 28.732 28.738 -0.104 0.000 1.271 3 Q HN 0.185 nan 8.270 nan 0.000 0.460 4 P HA -0.020 nan 4.420 nan 0.000 0.275 4 P C 0.262 177.347 177.300 -0.359 0.000 1.227 4 P CA -0.132 62.513 63.100 -0.758 0.000 0.781 4 P CB 1.242 32.101 31.700 -1.402 0.000 0.906 5 T N -0.232 114.171 114.554 -0.252 0.000 3.023 5 T HA 0.303 4.654 4.350 0.001 0.000 0.266 5 T C 0.734 175.360 174.700 -0.124 0.000 1.093 5 T CA 0.571 62.587 62.100 -0.140 0.000 1.129 5 T CB -0.094 68.725 68.868 -0.082 0.000 0.899 5 T HN 0.668 nan 8.240 nan 0.000 0.491 6 A N -0.048 122.677 122.820 -0.158 0.000 2.612 6 A HA 0.662 4.983 4.320 0.001 0.000 0.293 6 A C -1.625 175.885 177.584 -0.124 0.000 1.075 6 A CA -0.803 51.173 52.037 -0.102 0.000 0.680 6 A CB 1.648 20.617 19.000 -0.051 0.000 1.279 6 A HN 0.248 nan 8.150 nan 0.000 0.411 7 V N 1.975 121.853 119.914 -0.061 0.000 2.483 7 V HA 0.461 4.582 4.120 0.001 0.000 0.297 7 V C -0.532 175.512 176.094 -0.084 0.000 1.027 7 V CA -0.165 62.083 62.300 -0.087 0.000 0.855 7 V CB 1.327 33.088 31.823 -0.103 0.000 0.995 7 V HN 0.699 nan 8.190 nan 0.000 0.424 8 I N 4.778 125.262 120.570 -0.142 0.000 2.392 8 I HA 0.542 4.713 4.170 0.001 0.000 0.295 8 I C -0.883 175.140 176.117 -0.156 0.000 0.985 8 I CA -0.267 60.939 61.300 -0.157 0.000 1.221 8 I CB 1.520 39.270 38.000 -0.416 0.000 1.366 8 I HN 0.405 nan 8.210 nan 0.000 0.467 9 F N 2.924 122.947 119.950 0.122 0.000 2.508 9 F HA 0.347 4.875 4.527 0.002 0.000 0.325 9 F C 0.315 176.270 175.800 0.259 0.000 1.090 9 F CA -0.690 57.450 58.000 0.232 0.000 0.945 9 F CB 1.382 40.468 39.000 0.144 0.000 1.156 9 F HN 0.369 nan 8.300 nan 0.000 0.463 10 D N 1.363 122.097 120.400 0.557 0.000 2.354 10 D HA 0.014 4.655 4.640 0.001 0.000 0.247 10 D C 0.065 176.564 176.300 0.332 0.000 1.138 10 D CA -0.252 53.993 54.000 0.408 0.000 0.958 10 D CB 1.122 42.115 40.800 0.322 0.000 1.144 10 D HN 0.600 nan 8.370 nan 0.000 0.458 11 W N 1.628 122.933 121.300 0.008 0.000 2.984 11 W HA 0.008 4.669 4.660 0.001 0.000 0.288 11 W C -0.125 176.389 176.519 -0.009 0.000 1.016 11 W CA -0.043 57.242 57.345 -0.100 0.000 1.835 11 W CB -0.234 29.056 29.460 -0.284 0.000 1.201 11 W HN 0.236 nan 8.180 nan 0.000 0.529 12 Y N 3.678 123.984 120.300 0.011 0.000 2.526 12 Y HA 0.008 4.558 4.550 0.001 0.000 0.330 12 Y C 1.125 176.966 175.900 -0.098 0.000 1.156 12 Y CA 0.377 58.387 58.100 -0.150 0.000 1.419 12 Y CB -0.295 38.142 38.460 -0.039 0.000 1.250 12 Y HN 0.301 nan 8.280 nan 0.000 0.540 13 N N 0.614 119.329 118.700 0.026 0.000 2.863 13 N HA -0.221 4.520 4.740 0.001 0.000 0.245 13 N C 0.483 176.058 175.510 0.108 0.000 1.001 13 N CA 1.537 54.619 53.050 0.053 0.000 0.901 13 N CB -1.077 37.448 38.487 0.063 0.000 1.124 13 N HN 0.632 nan 8.380 nan 0.000 0.582 14 T N 0.046 114.610 114.554 0.017 0.000 3.409 14 T HA 0.323 4.673 4.350 0.001 0.000 0.188 14 T C 2.000 176.636 174.700 -0.106 0.000 0.929 14 T CA 0.199 62.229 62.100 -0.117 0.000 1.184 14 T CB -0.039 68.872 68.868 0.072 0.000 1.570 14 T HN -0.031 nan 8.240 nan 0.000 0.367 15 L N 0.663 121.856 121.223 -0.049 0.000 2.046 15 L HA 0.065 4.406 4.340 0.001 0.000 0.208 15 L C 0.434 177.119 176.870 -0.307 0.000 1.077 15 L CA 0.919 55.627 54.840 -0.220 0.000 0.747 15 L CB -0.156 41.706 42.059 -0.329 0.000 0.896 15 L HN 0.289 nan 8.230 nan 0.000 0.432 16 I N 0.148 120.449 120.570 -0.449 0.000 2.377 16 I HA 0.129 4.300 4.170 0.001 0.000 0.293 16 I C -0.434 175.542 176.117 -0.236 0.000 0.987 16 I CA -0.469 60.566 61.300 -0.442 0.000 1.185 16 I CB 1.388 38.932 38.000 -0.759 0.000 1.341 16 I HN -0.056 nan 8.210 nan 0.000 0.455 17 D N 4.537 124.838 120.400 -0.164 0.000 2.347 17 D HA 0.093 4.734 4.640 0.001 0.000 0.235 17 D C 1.075 177.179 176.300 -0.328 0.000 1.149 17 D CA -0.137 53.787 54.000 -0.127 0.000 0.850 17 D CB 1.101 41.892 40.800 -0.015 0.000 1.061 17 D HN 0.636 nan 8.370 nan 0.000 0.487 18 T N -0.374 113.914 114.554 -0.443 0.000 3.129 18 T HA -0.042 4.309 4.350 0.001 0.000 0.251 18 T C 1.405 175.995 174.700 -0.183 0.000 1.117 18 T CA 0.456 62.037 62.100 -0.865 0.000 1.034 18 T CB -0.134 68.291 68.868 -0.738 0.000 0.968 18 T HN 0.228 nan 8.240 nan 0.000 0.526 19 S N 0.353 116.034 115.700 -0.032 0.000 2.556 19 S HA 0.377 4.848 4.470 0.001 0.000 0.216 19 S C 0.426 175.083 174.600 0.096 0.000 0.970 19 S CA -0.709 57.534 58.200 0.072 0.000 0.912 19 S CB -0.351 62.890 63.200 0.069 0.000 0.790 19 S HN 0.551 nan 8.310 nan 0.000 0.504 20 I N 2.747 123.397 120.570 0.132 0.000 2.362 20 I HA 0.362 4.533 4.170 0.001 0.000 0.289 20 I C -0.605 175.670 176.117 0.263 0.000 0.994 20 I CA -0.645 60.745 61.300 0.151 0.000 1.158 20 I CB 1.073 39.139 38.000 0.111 0.000 1.315 20 I HN 0.118 nan 8.210 nan 0.000 0.451 21 N N 4.710 123.521 118.700 0.186 0.000 2.816 21 N HA -0.136 4.605 4.740 0.001 0.000 0.247 21 N C -0.324 175.323 175.510 0.228 0.000 1.100 21 N CA 0.484 53.632 53.050 0.164 0.000 0.687 21 N CB -1.368 37.202 38.487 0.138 0.000 1.003 21 N HN 0.553 nan 8.380 nan 0.000 0.554 22 I N 0.823 121.541 120.570 0.247 0.000 2.826 22 I HA -0.140 4.031 4.170 0.001 0.000 0.295 22 I C 1.044 177.267 176.117 0.175 0.000 1.213 22 I CA 0.419 61.898 61.300 0.299 0.000 1.436 22 I CB 0.209 38.281 38.000 0.120 0.000 1.348 22 I HN 0.144 nan 8.210 nan 0.000 0.570 23 D N 6.172 126.698 120.400 0.211 0.000 2.325 23 D HA 0.115 4.756 4.640 0.001 0.000 0.251 23 D C 1.151 177.525 176.300 0.123 0.000 1.196 23 D CA -0.264 53.805 54.000 0.115 0.000 0.866 23 D CB 0.799 41.643 40.800 0.074 0.000 1.101 23 D HN 0.339 nan 8.370 nan 0.000 0.476 24 R N 1.951 122.467 120.500 0.027 0.000 2.105 24 R HA -0.110 4.231 4.340 0.001 0.000 0.239 24 R C 1.734 177.999 176.300 -0.058 0.000 1.135 24 R CA 1.665 57.683 56.100 -0.138 0.000 0.967 24 R CB -0.340 29.840 30.300 -0.200 0.000 0.861 24 R HN 0.510 nan 8.270 nan 0.000 0.442 25 T N 0.311 114.960 114.554 0.158 0.000 2.684 25 T HA -0.160 4.191 4.350 0.001 0.000 0.267 25 T C 1.846 176.677 174.700 0.217 0.000 1.036 25 T CA 2.008 64.268 62.100 0.268 0.000 1.148 25 T CB -0.360 68.617 68.868 0.182 0.000 0.863 25 T HN 0.341 nan 8.240 nan 0.000 0.436 26 T N 1.317 115.977 114.554 0.177 0.000 2.746 26 T HA -0.022 4.329 4.350 0.001 0.000 0.267 26 T C 1.566 176.365 174.700 0.164 0.000 1.039 26 T CA 0.952 63.157 62.100 0.175 0.000 1.142 26 T CB -0.486 68.516 68.868 0.224 0.000 0.866 26 T HN 0.270 nan 8.240 nan 0.000 0.444 27 F N 0.169 120.162 119.950 0.071 0.000 2.325 27 F HA 0.068 4.596 4.527 0.002 0.000 0.299 27 F C 1.902 177.700 175.800 -0.004 0.000 1.090 27 F CA 0.399 58.385 58.000 -0.023 0.000 1.392 27 F CB -0.296 38.598 39.000 -0.176 0.000 1.053 27 F HN 0.115 nan 8.300 nan 0.000 0.521 28 Y N 0.482 120.912 120.300 0.216 0.000 2.128 28 Y HA -0.304 4.247 4.550 0.001 0.000 0.284 28 Y C 2.502 178.460 175.900 0.096 0.000 1.154 28 Y CA 1.646 59.832 58.100 0.143 0.000 1.149 28 Y CB -1.227 37.298 38.460 0.109 0.000 0.976 28 Y HN 0.138 nan 8.280 nan 0.000 0.505 29 Q N -0.740 119.195 119.800 0.225 0.000 2.084 29 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 29 Q C 2.378 178.416 176.000 0.063 0.000 0.978 29 Q CA 1.947 57.822 55.803 0.121 0.000 0.844 29 Q CB -0.420 28.367 28.738 0.083 0.000 0.898 29 Q HN 0.304 nan 8.270 nan 0.000 0.426 30 V N 0.925 120.827 119.914 -0.021 0.000 2.295 30 V HA -0.267 3.854 4.120 0.001 0.000 0.246 30 V C 2.150 178.254 176.094 0.016 0.000 1.049 30 V CA 1.613 63.846 62.300 -0.111 0.000 1.024 30 V CB -0.500 31.040 31.823 -0.471 0.000 0.648 30 V HN 0.342 nan 8.190 nan 0.000 0.447 31 L N -0.399 120.886 121.223 0.104 0.000 2.056 31 L HA -0.195 4.146 4.340 0.001 0.000 0.207 31 L C 2.260 179.293 176.870 0.272 0.000 1.078 31 L CA 1.813 56.780 54.840 0.212 0.000 0.749 31 L CB -0.711 41.479 42.059 0.217 0.000 0.901 31 L HN 0.336 nan 8.230 nan 0.000 0.433 32 D N -0.249 120.276 120.400 0.207 0.000 2.127 32 D HA -0.262 4.379 4.640 0.001 0.000 0.190 32 D C 2.291 178.664 176.300 0.120 0.000 1.000 32 D CA 1.526 55.619 54.000 0.156 0.000 0.839 32 D CB -0.033 40.839 40.800 0.121 0.000 0.955 32 D HN 0.301 nan 8.370 nan 0.000 0.446 33 Q N -0.680 119.176 119.800 0.094 0.000 2.152 33 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 33 Q C 1.943 177.992 176.000 0.081 0.000 0.985 33 Q CA 1.121 56.964 55.803 0.065 0.000 0.863 33 Q CB -0.131 28.629 28.738 0.038 0.000 0.904 33 Q HN 0.426 nan 8.270 nan 0.000 0.422 34 M N -1.225 118.458 119.600 0.138 0.000 2.618 34 M HA 0.085 4.566 4.480 0.001 0.000 0.240 34 M C 0.974 177.344 176.300 0.117 0.000 1.123 34 M CA 0.804 56.210 55.300 0.177 0.000 1.060 34 M CB 0.511 33.313 32.600 0.336 0.000 1.535 34 M HN 0.499 nan 8.290 nan 0.000 0.507 35 G N -0.336 108.526 108.800 0.102 0.000 2.217 35 G HA2 -0.269 3.691 3.960 0.001 0.000 0.246 35 G HA3 -0.269 3.691 3.960 0.001 0.000 0.246 35 G C -0.089 174.822 174.900 0.019 0.000 0.990 35 G CA -0.469 44.638 45.100 0.011 0.000 0.627 35 G HN 0.458 nan 8.290 nan 0.000 0.522 36 Y N 1.550 121.893 120.300 0.072 0.000 2.597 36 Y HA 0.436 4.987 4.550 0.001 0.000 0.336 36 Y C 0.856 176.805 175.900 0.082 0.000 1.216 36 Y CA 1.276 59.427 58.100 0.084 0.000 1.463 36 Y CB 0.638 39.167 38.460 0.114 0.000 1.303 36 Y HN 0.637 nan 8.280 nan 0.000 0.576 37 K N -0.114 120.411 120.400 0.209 0.000 2.469 37 K HA 0.748 5.069 4.320 0.001 0.000 0.268 37 K C -0.798 175.901 176.600 0.166 0.000 1.027 37 K CA -0.512 55.870 56.287 0.159 0.000 0.893 37 K CB 0.296 32.850 32.500 0.089 0.000 1.460 37 K HN 0.778 nan 8.250 nan 0.000 0.449 38 N N 2.047 120.825 118.700 0.131 0.000 2.817 38 N HA 0.495 5.236 4.740 0.001 0.000 0.234 38 N C -0.389 175.202 175.510 0.134 0.000 1.066 38 N CA -0.563 52.550 53.050 0.105 0.000 0.926 38 N CB -0.038 38.488 38.487 0.065 0.000 1.176 38 N HN 0.493 nan 8.380 nan 0.000 0.506 39 I N 0.904 121.586 120.570 0.187 0.000 2.352 39 I HA 0.307 4.478 4.170 0.001 0.000 0.290 39 I C -0.223 176.052 176.117 0.263 0.000 1.036 39 I CA -0.644 60.794 61.300 0.232 0.000 1.336 39 I CB 1.115 39.273 38.000 0.263 0.000 1.407 39 I HN 0.455 nan 8.210 nan 0.000 0.497 40 D N 7.062 127.580 120.400 0.197 0.000 2.414 40 D HA 0.332 4.973 4.640 0.001 0.000 0.232 40 D C 0.405 176.770 176.300 0.109 0.000 1.070 40 D CA -0.315 53.791 54.000 0.176 0.000 0.839 40 D CB 1.181 42.032 40.800 0.085 0.000 1.079 40 D HN 0.415 nan 8.370 nan 0.000 0.521 41 L N 2.480 123.805 121.223 0.169 0.000 2.640 41 L HA 0.155 4.495 4.340 0.001 0.000 0.230 41 L C 1.158 178.009 176.870 -0.032 0.000 1.123 41 L CA -0.127 54.676 54.840 -0.062 0.000 0.900 41 L CB 0.375 42.305 42.059 -0.215 0.000 1.146 41 L HN 0.244 nan 8.230 nan 0.000 0.484 42 D N 0.125 120.576 120.400 0.086 0.000 2.178 42 D HA -0.103 4.537 4.640 0.001 0.000 0.202 42 D C 1.878 178.176 176.300 -0.003 0.000 0.974 42 D CA 1.151 55.191 54.000 0.067 0.000 0.841 42 D CB 0.243 41.099 40.800 0.094 0.000 0.953 42 D HN 0.091 nan 8.370 nan 0.000 0.478 43 S N -0.272 115.407 115.700 -0.035 0.000 2.556 43 S HA 0.204 4.675 4.470 0.001 0.000 0.216 43 S C 0.899 175.441 174.600 -0.098 0.000 0.970 43 S CA -0.280 57.889 58.200 -0.053 0.000 0.912 43 S CB 0.669 63.845 63.200 -0.041 0.000 0.790 43 S HN 0.171 nan 8.310 nan 0.000 0.504 44 I N 3.481 123.960 120.570 -0.151 0.000 2.352 44 I HA 0.234 4.405 4.170 0.001 0.000 0.290 44 I C -2.498 173.539 176.117 -0.133 0.000 1.036 44 I CA -2.527 58.651 61.300 -0.204 0.000 1.336 44 I CB 0.812 38.585 38.000 -0.379 0.000 1.407 44 I HN -0.136 nan 8.210 nan 0.000 0.497 45 P HA 0.024 nan 4.420 nan 0.000 0.264 45 P C 0.152 177.411 177.300 -0.069 0.000 1.183 45 P CA 0.260 63.320 63.100 -0.066 0.000 0.763 45 P CB 0.483 32.153 31.700 -0.050 0.000 0.807 46 N N 1.013 119.686 118.700 -0.046 0.000 2.132 46 N HA -0.210 4.531 4.740 0.001 0.000 0.191 46 N C 1.505 176.995 175.510 -0.033 0.000 1.015 46 N CA 2.022 55.050 53.050 -0.036 0.000 0.864 46 N CB -0.300 38.183 38.487 -0.006 0.000 1.006 46 N HN 0.463 nan 8.380 nan 0.000 0.430 47 S N -2.062 113.623 115.700 -0.025 0.000 2.489 47 S HA 0.020 4.491 4.470 0.001 0.000 0.228 47 S C 1.625 176.203 174.600 -0.036 0.000 0.995 47 S CA 0.847 59.036 58.200 -0.019 0.000 0.934 47 S CB -0.065 63.130 63.200 -0.009 0.000 0.771 47 S HN 0.165 nan 8.310 nan 0.000 0.522 48 T N 2.308 116.831 114.554 -0.052 0.000 3.057 48 T HA 0.302 4.653 4.350 0.001 0.000 0.254 48 T C 1.569 176.228 174.700 -0.067 0.000 1.094 48 T CA -0.034 62.033 62.100 -0.055 0.000 1.088 48 T CB -0.139 68.695 68.868 -0.056 0.000 0.934 48 T HN 0.232 nan 8.240 nan 0.000 0.497 49 I N 2.194 122.704 120.570 -0.100 0.000 2.145 49 I HA -0.127 4.044 4.170 0.001 0.000 0.244 49 I C -0.686 175.340 176.117 -0.152 0.000 1.075 49 I CA 1.664 62.880 61.300 -0.140 0.000 1.332 49 I CB -2.176 35.720 38.000 -0.174 0.000 1.033 49 I HN 0.180 nan 8.210 nan 0.000 0.410 50 P HA -0.150 nan 4.420 nan 0.000 0.215 50 P C 1.772 178.895 177.300 -0.294 0.000 1.157 50 P CA 1.590 64.571 63.100 -0.198 0.000 0.863 50 P CB -0.065 31.571 31.700 -0.106 0.000 0.787 51 K N -1.748 118.532 120.400 -0.199 0.000 2.097 51 K HA -0.185 4.136 4.320 0.001 0.000 0.206 51 K C 2.283 178.763 176.600 -0.200 0.000 1.049 51 K CA 1.231 57.387 56.287 -0.217 0.000 0.933 51 K CB -0.676 31.745 32.500 -0.131 0.000 0.717 51 K HN 0.099 nan 8.250 nan 0.000 0.442 52 Y N 1.550 121.708 120.300 -0.237 0.000 2.128 52 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 52 Y C 1.781 177.528 175.900 -0.254 0.000 1.154 52 Y CA 1.496 59.472 58.100 -0.207 0.000 1.149 52 Y CB -0.127 38.233 38.460 -0.167 0.000 0.976 52 Y HN -0.051 nan 8.280 nan 0.000 0.505 53 L N -0.546 120.572 121.223 -0.175 0.000 2.083 53 L HA -0.239 4.102 4.340 0.001 0.000 0.209 53 L C 2.367 178.990 176.870 -0.412 0.000 1.083 53 L CA 1.332 56.016 54.840 -0.260 0.000 0.752 53 L CB -0.568 41.322 42.059 -0.281 0.000 0.899 53 L HN 0.291 nan 8.230 nan 0.000 0.433 54 I N -0.061 120.060 120.570 -0.748 0.000 2.163 54 I HA -0.319 3.852 4.170 0.001 0.000 0.243 54 I C 2.735 178.582 176.117 -0.450 0.000 1.085 54 I CA 2.065 62.821 61.300 -0.906 0.000 1.347 54 I CB -0.505 36.898 38.000 -0.995 0.000 1.044 54 I HN 0.440 nan 8.210 nan 0.000 0.408 55 T N -0.703 113.621 114.554 -0.384 0.000 2.904 55 T HA -0.129 4.222 4.350 0.001 0.000 0.267 55 T C 1.820 176.368 174.700 -0.253 0.000 1.059 55 T CA 0.775 62.702 62.100 -0.288 0.000 1.137 55 T CB -0.471 68.221 68.868 -0.293 0.000 0.879 55 T HN 0.224 nan 8.240 nan 0.000 0.467 56 L N 0.262 121.293 121.223 -0.321 0.000 2.027 56 L HA 0.202 4.543 4.340 0.001 0.000 0.206 56 L C 2.092 178.920 176.870 -0.071 0.000 1.074 56 L CA 1.526 56.226 54.840 -0.233 0.000 0.745 56 L CB -0.881 41.000 42.059 -0.297 0.000 0.898 56 L HN 0.176 nan 8.230 nan 0.000 0.433 57 L N -0.179 121.018 121.223 -0.043 0.000 2.179 57 L HA 0.262 4.603 4.340 0.001 0.000 0.208 57 L C 1.914 178.875 176.870 0.151 0.000 1.096 57 L CA 1.107 56.017 54.840 0.116 0.000 0.779 57 L CB -1.683 40.537 42.059 0.269 0.000 0.922 57 L HN 0.522 nan 8.230 nan 0.000 0.443 58 G N -0.109 108.730 108.800 0.066 0.000 2.651 58 G HA2 -0.523 3.438 3.960 0.001 0.000 0.315 58 G HA3 -0.523 3.438 3.960 0.001 0.000 0.315 58 G C 1.331 176.302 174.900 0.118 0.000 1.258 58 G CA 1.864 46.996 45.100 0.054 0.000 1.002 58 G HN 0.421 nan 8.290 nan 0.000 0.551 59 K N -0.046 120.414 120.400 0.101 0.000 2.218 59 K HA -0.051 4.270 4.320 0.001 0.000 0.205 59 K C 2.336 179.019 176.600 0.137 0.000 1.046 59 K CA 2.320 58.670 56.287 0.104 0.000 0.933 59 K CB -0.491 32.052 32.500 0.071 0.000 0.728 59 K HN 0.712 nan 8.250 nan 0.000 0.454 60 R N -1.022 119.580 120.500 0.170 0.000 2.325 60 R HA 0.052 4.393 4.340 0.001 0.000 0.214 60 R C 1.820 178.244 176.300 0.207 0.000 0.961 60 R CA 0.096 56.302 56.100 0.176 0.000 1.086 60 R CB -0.183 30.249 30.300 0.220 0.000 1.037 60 R HN 0.779 nan 8.270 nan 0.000 0.493 61 W N 2.197 123.523 121.300 0.044 0.000 2.379 61 W HA -0.276 4.385 4.660 0.002 0.000 0.307 61 W C 1.998 178.545 176.519 0.048 0.000 1.200 61 W CA 2.080 59.446 57.345 0.036 0.000 1.297 61 W CB 0.002 29.464 29.460 0.004 0.000 1.140 61 W HN 0.099 nan 8.180 nan 0.000 0.507 62 K N 1.258 121.605 120.400 -0.089 0.000 2.032 62 K HA -0.296 4.025 4.320 0.001 0.000 0.209 62 K C 1.763 178.248 176.600 -0.191 0.000 1.048 62 K CA 2.166 58.334 56.287 -0.198 0.000 0.927 62 K CB -1.482 30.995 32.500 -0.038 0.000 0.712 62 K HN 0.623 nan 8.250 nan 0.000 0.441 63 E N -0.054 120.094 120.200 -0.087 0.000 2.085 63 E HA -0.146 4.205 4.350 0.001 0.000 0.194 63 E C 2.282 178.814 176.600 -0.114 0.000 0.994 63 E CA 1.227 57.589 56.400 -0.064 0.000 0.801 63 E CB -0.332 29.369 29.700 0.002 0.000 0.743 63 E HN 0.493 nan 8.360 nan 0.000 0.453 64 A N 0.788 123.524 122.820 -0.139 0.000 1.908 64 A HA -0.241 4.080 4.320 0.001 0.000 0.218 64 A C 2.528 179.922 177.584 -0.316 0.000 1.181 64 A CA 2.720 54.643 52.037 -0.189 0.000 0.627 64 A CB -1.438 17.531 19.000 -0.052 0.000 0.818 64 A HN 0.596 nan 8.150 nan 0.000 0.445 65 T N -1.733 112.531 114.554 -0.483 0.000 2.867 65 T HA -0.056 4.295 4.350 0.001 0.000 0.268 65 T C 1.798 176.407 174.700 -0.152 0.000 1.057 65 T CA 1.374 63.257 62.100 -0.361 0.000 1.136 65 T CB -0.588 67.978 68.868 -0.503 0.000 0.874 65 T HN 0.339 nan 8.240 nan 0.000 0.466 66 I N 0.585 121.063 120.570 -0.152 0.000 2.142 66 I HA -0.102 4.069 4.170 0.001 0.000 0.240 66 I C 2.374 178.443 176.117 -0.081 0.000 1.078 66 I CA 1.007 62.251 61.300 -0.093 0.000 1.343 66 I CB -0.427 37.529 38.000 -0.074 0.000 1.046 66 I HN 0.171 nan 8.210 nan 0.000 0.405 67 L N -0.357 120.809 121.223 -0.095 0.000 2.042 67 L HA -0.260 4.081 4.340 0.001 0.000 0.210 67 L C 2.430 179.239 176.870 -0.101 0.000 1.076 67 L CA 1.855 56.639 54.840 -0.093 0.000 0.749 67 L CB -1.186 40.809 42.059 -0.105 0.000 0.893 67 L HN 0.251 nan 8.230 nan 0.000 0.432 68 Y N 0.573 120.691 120.300 -0.302 0.000 2.114 68 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 68 Y C 2.695 178.475 175.900 -0.200 0.000 1.143 68 Y CA 2.087 59.992 58.100 -0.325 0.000 1.135 68 Y CB -0.310 37.922 38.460 -0.380 0.000 0.980 68 Y HN 0.325 nan 8.280 nan 0.000 0.499 69 E N -0.063 119.997 120.200 -0.232 0.000 2.085 69 E HA -0.253 4.098 4.350 0.001 0.000 0.194 69 E C 1.931 178.435 176.600 -0.160 0.000 0.994 69 E CA 1.610 57.843 56.400 -0.279 0.000 0.801 69 E CB -0.325 29.303 29.700 -0.120 0.000 0.743 69 E HN 0.683 nan 8.360 nan 0.000 0.453 70 N N -0.477 118.166 118.700 -0.095 0.000 2.094 70 N HA -0.148 4.593 4.740 0.001 0.000 0.191 70 N C 1.873 177.355 175.510 -0.047 0.000 1.023 70 N CA 1.275 54.298 53.050 -0.045 0.000 0.857 70 N CB -0.044 38.421 38.487 -0.036 0.000 1.013 70 N HN 0.022 nan 8.380 nan 0.000 0.426 71 S N 0.811 116.455 115.700 -0.093 0.000 2.371 71 S HA 0.051 4.522 4.470 0.001 0.000 0.224 71 S C 1.996 176.556 174.600 -0.067 0.000 1.029 71 S CA 0.539 58.696 58.200 -0.071 0.000 0.978 71 S CB -0.113 63.041 63.200 -0.077 0.000 0.833 71 S HN 0.223 nan 8.310 nan 0.000 0.466 72 L N 1.417 122.536 121.223 -0.173 0.000 2.046 72 L HA -0.149 4.192 4.340 0.001 0.000 0.208 72 L C 2.482 179.455 176.870 0.172 0.000 1.077 72 L CA 1.313 56.082 54.840 -0.117 0.000 0.747 72 L CB -0.640 41.081 42.059 -0.563 0.000 0.896 72 L HN 0.360 nan 8.230 nan 0.000 0.432 73 E N 0.270 120.578 120.200 0.180 0.000 2.110 73 E HA -0.226 4.125 4.350 0.001 0.000 0.193 73 E C 1.848 178.522 176.600 0.123 0.000 0.988 73 E CA 1.143 57.680 56.400 0.229 0.000 0.804 73 E CB 0.022 29.816 29.700 0.156 0.000 0.745 73 E HN 0.439 nan 8.360 nan 0.000 0.458 74 K N 0.941 121.385 120.400 0.074 0.000 2.404 74 K HA 0.049 4.370 4.320 0.001 0.000 0.194 74 K C 0.499 177.128 176.600 0.047 0.000 1.023 74 K CA -0.049 56.267 56.287 0.048 0.000 1.094 74 K CB 0.517 33.034 32.500 0.028 0.000 0.841 74 K HN 0.014 nan 8.250 nan 0.000 0.523 75 S N 0.736 116.474 115.700 0.064 0.000 2.572 75 S HA 0.049 4.520 4.470 0.001 0.000 0.279 75 S C 0.841 175.471 174.600 0.050 0.000 1.341 75 S CA -0.508 57.725 58.200 0.055 0.000 1.043 75 S CB 1.098 64.338 63.200 0.066 0.000 0.887 75 S HN 0.067 nan 8.310 nan 0.000 0.516 76 Q N 0.761 120.583 119.800 0.037 0.000 2.392 76 Q HA 0.168 4.509 4.340 0.001 0.000 0.203 76 Q C 0.868 176.886 176.000 0.031 0.000 0.917 76 Q CA 0.672 56.493 55.803 0.030 0.000 0.939 76 Q CB -0.555 28.196 28.738 0.023 0.000 1.063 76 Q HN 0.898 nan 8.270 nan 0.000 0.516 77 K N 1.163 121.584 120.400 0.035 0.000 2.154 77 K HA 0.317 4.638 4.320 0.001 0.000 0.264 77 K C 0.041 176.659 176.600 0.029 0.000 1.008 77 K CA -0.327 55.977 56.287 0.028 0.000 0.937 77 K CB 0.921 33.436 32.500 0.025 0.000 1.002 77 K HN 0.068 nan 8.250 nan 0.000 0.469 78 S N 1.284 116.993 115.700 0.015 0.000 2.565 78 S HA 0.238 4.709 4.470 0.001 0.000 0.276 78 S C -0.496 174.083 174.600 -0.036 0.000 1.326 78 S CA -0.636 57.571 58.200 0.012 0.000 1.045 78 S CB 0.233 63.439 63.200 0.010 0.000 0.918 78 S HN 0.642 nan 8.310 nan 0.000 0.505 79 D N 2.009 122.382 120.400 -0.045 0.000 2.312 79 D HA 0.346 4.987 4.640 0.001 0.000 0.248 79 D C 0.649 176.821 176.300 -0.213 0.000 1.086 79 D CA 0.038 53.884 54.000 -0.256 0.000 0.948 79 D CB 0.770 41.472 40.800 -0.164 0.000 1.162 79 D HN 0.739 nan 8.370 nan 0.000 0.446 80 N N 0.979 119.460 118.700 -0.365 0.000 2.351 80 N HA 0.146 4.886 4.740 0.001 0.000 0.254 80 N C -0.234 175.255 175.510 -0.036 0.000 1.241 80 N CA -0.530 52.439 53.050 -0.134 0.000 0.883 80 N CB -0.184 38.252 38.487 -0.085 0.000 1.202 80 N HN 0.081 nan 8.380 nan 0.000 0.512 81 F N 0.322 120.338 119.950 0.110 0.000 2.450 81 F HA 0.543 5.071 4.527 0.002 0.000 0.339 81 F C 1.024 176.855 175.800 0.051 0.000 1.146 81 F CA -0.649 57.399 58.000 0.081 0.000 1.267 81 F CB 0.895 39.945 39.000 0.084 0.000 1.178 81 F HN 0.122 nan 8.300 nan 0.000 0.585 82 M N 2.128 121.881 119.600 0.256 0.000 2.409 82 M HA 0.366 4.847 4.480 0.001 0.000 0.329 82 M C -0.542 175.786 176.300 0.046 0.000 1.180 82 M CA -0.636 54.739 55.300 0.125 0.000 1.053 82 M CB 1.245 33.906 32.600 0.102 0.000 1.586 82 M HN 0.326 nan 8.290 nan 0.000 0.461 83 L N 2.107 123.329 121.223 -0.002 0.000 2.467 83 L HA 0.089 4.430 4.340 0.001 0.000 0.270 83 L C 0.655 177.519 176.870 -0.010 0.000 1.205 83 L CA -0.344 54.452 54.840 -0.073 0.000 0.828 83 L CB 0.021 42.025 42.059 -0.091 0.000 1.101 83 L HN 0.641 nan 8.230 nan 0.000 0.479 84 N N 1.055 119.766 118.700 0.019 0.000 2.415 84 N HA -0.006 4.734 4.740 0.001 0.000 0.248 84 N C -0.659 174.924 175.510 0.120 0.000 1.271 84 N CA -0.312 52.813 53.050 0.124 0.000 0.913 84 N CB 0.399 39.044 38.487 0.263 0.000 1.129 84 N HN 0.450 nan 8.380 nan 0.000 0.444 85 D N 0.100 120.565 120.400 0.110 0.000 2.488 85 D HA 0.161 4.802 4.640 0.001 0.000 0.238 85 D C 1.393 177.568 176.300 -0.208 0.000 1.138 85 D CA 1.069 55.085 54.000 0.026 0.000 0.873 85 D CB 0.195 41.068 40.800 0.122 0.000 1.183 85 D HN 0.715 nan 8.370 nan 0.000 0.458 86 G N 1.501 110.094 108.800 -0.345 0.000 2.205 86 G HA2 -0.356 3.605 3.960 0.001 0.000 0.261 86 G HA3 -0.356 3.605 3.960 0.001 0.000 0.261 86 G C 1.214 175.955 174.900 -0.265 0.000 0.980 86 G CA 0.932 45.723 45.100 -0.514 0.000 0.632 86 G HN 0.718 nan 8.290 nan 0.000 0.533 87 A N 0.590 123.228 122.820 -0.303 0.000 1.858 87 A HA 0.194 4.515 4.320 0.001 0.000 0.216 87 A C 2.351 179.620 177.584 -0.525 0.000 1.190 87 A CA 1.902 53.514 52.037 -0.708 0.000 0.617 87 A CB -0.372 18.247 19.000 -0.635 0.000 0.827 87 A HN 0.577 nan 8.150 nan 0.000 0.443 88 I N -0.076 120.308 120.570 -0.310 0.000 2.208 88 I HA -0.251 3.920 4.170 0.001 0.000 0.245 88 I C 2.401 178.381 176.117 -0.228 0.000 1.097 88 I CA 1.882 63.029 61.300 -0.257 0.000 1.363 88 I CB -1.166 36.787 38.000 -0.078 0.000 1.051 88 I HN 0.498 nan 8.210 nan 0.000 0.413 89 E N 0.475 120.598 120.200 -0.130 0.000 2.085 89 E HA -0.272 4.079 4.350 0.001 0.000 0.194 89 E C 2.077 178.617 176.600 -0.099 0.000 0.994 89 E CA 1.190 57.556 56.400 -0.057 0.000 0.801 89 E CB -0.178 29.547 29.700 0.042 0.000 0.743 89 E HN 0.271 nan 8.360 nan 0.000 0.453 90 L N 0.754 121.877 121.223 -0.167 0.000 2.027 90 L HA -0.130 4.210 4.340 0.001 0.000 0.206 90 L C 1.961 178.698 176.870 -0.221 0.000 1.074 90 L CA 1.510 56.268 54.840 -0.137 0.000 0.745 90 L CB -0.335 41.650 42.059 -0.123 0.000 0.898 90 L HN 0.114 nan 8.230 nan 0.000 0.433 91 L N -0.468 120.469 121.223 -0.476 0.000 2.042 91 L HA -0.252 4.089 4.340 0.001 0.000 0.210 91 L C 2.292 178.822 176.870 -0.567 0.000 1.076 91 L CA 1.822 56.224 54.840 -0.728 0.000 0.749 91 L CB -0.813 40.400 42.059 -1.410 0.000 0.893 91 L HN 0.341 nan 8.230 nan 0.000 0.432 92 D N -0.853 119.315 120.400 -0.387 0.000 2.144 92 D HA -0.146 4.495 4.640 0.001 0.000 0.200 92 D C 2.087 178.385 176.300 -0.003 0.000 0.978 92 D CA 1.244 55.219 54.000 -0.041 0.000 0.833 92 D CB 0.206 41.042 40.800 0.060 0.000 0.961 92 D HN 0.109 nan 8.370 nan 0.000 0.470 93 T N 0.008 114.542 114.554 -0.034 0.000 2.708 93 T HA -0.116 4.235 4.350 0.001 0.000 0.266 93 T C 1.992 176.691 174.700 -0.001 0.000 1.037 93 T CA 0.788 62.887 62.100 -0.002 0.000 1.146 93 T CB -0.266 68.607 68.868 0.009 0.000 0.865 93 T HN 0.143 nan 8.240 nan 0.000 0.435 94 L N 0.872 122.084 121.223 -0.018 0.000 2.046 94 L HA -0.123 4.218 4.340 0.001 0.000 0.208 94 L C 3.215 180.088 176.870 0.004 0.000 1.077 94 L CA 1.799 56.637 54.840 -0.002 0.000 0.747 94 L CB -0.757 41.313 42.059 0.020 0.000 0.896 94 L HN 0.279 nan 8.230 nan 0.000 0.432 95 K N 0.293 120.703 120.400 0.016 0.000 2.026 95 K HA -0.189 4.132 4.320 0.001 0.000 0.208 95 K C 1.837 178.465 176.600 0.046 0.000 1.048 95 K CA 1.669 57.992 56.287 0.060 0.000 0.929 95 K CB -0.912 31.693 32.500 0.175 0.000 0.713 95 K HN 0.455 nan 8.250 nan 0.000 0.439 96 E N 0.468 120.696 120.200 0.047 0.000 2.204 96 E HA -0.107 4.243 4.350 0.001 0.000 0.195 96 E C 1.353 177.963 176.600 0.017 0.000 0.990 96 E CA 0.868 57.287 56.400 0.033 0.000 0.821 96 E CB 0.004 29.724 29.700 0.033 0.000 0.750 96 E HN 0.504 nan 8.360 nan 0.000 0.477 97 N N 0.677 119.383 118.700 0.010 0.000 2.336 97 N HA -0.026 4.715 4.740 0.001 0.000 0.189 97 N C -0.173 175.333 175.510 -0.007 0.000 1.113 97 N CA 0.088 53.137 53.050 -0.001 0.000 0.858 97 N CB 0.159 38.642 38.487 -0.007 0.000 0.970 97 N HN 0.234 nan 8.380 nan 0.000 0.471 98 N N 0.422 119.122 118.700 -0.000 0.000 2.780 98 N HA -0.138 4.603 4.740 0.001 0.000 0.248 98 N C -1.129 174.373 175.510 -0.014 0.000 1.102 98 N CA -0.005 53.043 53.050 -0.004 0.000 0.697 98 N CB -0.539 37.944 38.487 -0.007 0.000 1.028 98 N HN 0.119 nan 8.380 nan 0.000 0.554 99 I N 1.748 122.309 120.570 -0.015 0.000 2.312 99 I HA 0.145 4.315 4.170 0.001 0.000 0.290 99 I C 0.982 177.094 176.117 -0.008 0.000 1.008 99 I CA -0.081 61.202 61.300 -0.028 0.000 1.226 99 I CB 1.089 39.062 38.000 -0.044 0.000 1.371 99 I HN -0.006 nan 8.210 nan 0.000 0.468 100 T N 7.904 122.452 114.554 -0.009 0.000 2.930 100 T HA 0.396 4.747 4.350 0.001 0.000 0.306 100 T C 0.279 175.009 174.700 0.049 0.000 1.045 100 T CA -0.003 62.106 62.100 0.015 0.000 1.134 100 T CB 0.694 69.566 68.868 0.007 0.000 0.961 100 T HN 0.419 nan 8.240 nan 0.000 0.545 101 M N 1.760 121.422 119.600 0.102 0.000 2.591 101 M HA 0.720 5.201 4.480 0.001 0.000 0.306 101 M C -0.449 176.046 176.300 0.324 0.000 1.190 101 M CA -0.928 54.515 55.300 0.238 0.000 0.889 101 M CB 2.461 35.245 32.600 0.306 0.000 1.728 101 M HN 0.716 nan 8.290 nan 0.000 0.458 102 A N 1.801 124.832 122.820 0.353 0.000 2.566 102 A HA 0.923 5.243 4.320 0.001 0.000 0.292 102 A C -1.559 176.080 177.584 0.092 0.000 1.112 102 A CA -0.669 51.498 52.037 0.217 0.000 0.707 102 A CB 1.440 20.463 19.000 0.038 0.000 1.302 102 A HN 0.813 nan 8.150 nan 0.000 0.409 103 I N 0.733 121.203 120.570 -0.167 0.000 2.404 103 I HA 0.521 4.692 4.170 0.001 0.000 0.293 103 I C -1.016 175.000 176.117 -0.169 0.000 0.992 103 I CA -0.841 60.324 61.300 -0.225 0.000 1.149 103 I CB 2.071 39.780 38.000 -0.485 0.000 1.315 103 I HN 0.294 nan 8.210 nan 0.000 0.446 104 V N 4.970 124.811 119.914 -0.121 0.000 2.409 104 V HA 0.488 4.609 4.120 0.001 0.000 0.290 104 V C -0.396 175.738 176.094 0.067 0.000 1.017 104 V CA -0.328 61.913 62.300 -0.098 0.000 0.841 104 V CB 1.567 33.239 31.823 -0.252 0.000 1.003 104 V HN 0.761 nan 8.190 nan 0.000 0.426 105 S N 3.298 119.017 115.700 0.031 0.000 2.569 105 S HA 0.499 4.970 4.470 0.001 0.000 0.280 105 S C 0.296 174.922 174.600 0.043 0.000 1.111 105 S CA -0.646 57.592 58.200 0.064 0.000 0.887 105 S CB 1.834 65.032 63.200 -0.003 0.000 1.095 105 S HN 0.637 nan 8.310 nan 0.000 0.476 106 N N 1.747 120.492 118.700 0.075 0.000 2.398 106 N HA 0.102 4.843 4.740 0.001 0.000 0.188 106 N C 0.110 175.654 175.510 0.056 0.000 1.122 106 N CA 0.163 53.250 53.050 0.062 0.000 0.866 106 N CB -0.036 38.496 38.487 0.075 0.000 0.970 106 N HN 0.566 nan 8.380 nan 0.000 0.462 107 K N 1.604 122.032 120.400 0.046 0.000 2.436 107 K HA -0.024 4.297 4.320 0.001 0.000 0.275 107 K C 0.353 176.943 176.600 -0.015 0.000 0.999 107 K CA -0.322 55.985 56.287 0.033 0.000 0.980 107 K CB 0.447 32.914 32.500 -0.055 0.000 0.919 107 K HN 0.077 nan 8.250 nan 0.000 0.484 108 N N 2.636 121.338 118.700 0.003 0.000 2.294 108 N HA -0.107 4.634 4.740 0.001 0.000 0.263 108 N C 0.892 176.366 175.510 -0.061 0.000 1.281 108 N CA 0.684 53.723 53.050 -0.019 0.000 0.846 108 N CB 0.785 39.270 38.487 -0.003 0.000 1.061 108 N HN 0.806 nan 8.380 nan 0.000 0.478 109 G N 3.725 112.486 108.800 -0.066 0.000 2.440 109 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 109 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 109 G C 1.223 176.060 174.900 -0.105 0.000 1.154 109 G CA 0.546 45.588 45.100 -0.097 0.000 0.767 109 G HN 0.672 nan 8.290 nan 0.000 0.552 110 E N 0.387 120.543 120.200 -0.074 0.000 2.072 110 E HA -0.047 4.304 4.350 0.001 0.000 0.191 110 E C 2.810 179.366 176.600 -0.074 0.000 0.985 110 E CA 0.514 56.873 56.400 -0.068 0.000 0.801 110 E CB -0.210 29.463 29.700 -0.044 0.000 0.750 110 E HN 0.227 nan 8.360 nan 0.000 0.452 111 R N 0.570 121.033 120.500 -0.061 0.000 2.090 111 R HA -0.049 4.292 4.340 0.001 0.000 0.228 111 R C 2.465 178.699 176.300 -0.110 0.000 1.110 111 R CA 0.304 56.375 56.100 -0.049 0.000 0.973 111 R CB -0.988 29.309 30.300 -0.005 0.000 0.869 111 R HN 0.169 nan 8.270 nan 0.000 0.440 112 L N 1.543 122.657 121.223 -0.183 0.000 1.990 112 L HA -0.192 4.149 4.340 0.001 0.000 0.213 112 L C 2.278 178.898 176.870 -0.417 0.000 1.072 112 L CA 1.866 56.477 54.840 -0.383 0.000 0.755 112 L CB -0.323 41.501 42.059 -0.392 0.000 0.889 112 L HN -0.013 nan 8.230 nan 0.000 0.432 113 R N -1.109 119.229 120.500 -0.271 0.000 2.120 113 R HA -0.132 4.209 4.340 0.001 0.000 0.234 113 R C 2.553 178.775 176.300 -0.130 0.000 1.123 113 R CA 1.295 57.267 56.100 -0.213 0.000 0.975 113 R CB -0.557 29.651 30.300 -0.154 0.000 0.866 113 R HN 0.530 nan 8.270 nan 0.000 0.446 114 S N 0.627 116.273 115.700 -0.091 0.000 2.368 114 S HA -0.129 4.341 4.470 0.001 0.000 0.224 114 S C 1.744 176.350 174.600 0.010 0.000 1.029 114 S CA 1.066 59.259 58.200 -0.012 0.000 0.988 114 S CB 0.021 63.219 63.200 -0.004 0.000 0.838 114 S HN 0.203 nan 8.310 nan 0.000 0.462 115 E N 1.011 121.183 120.200 -0.046 0.000 2.106 115 E HA -0.036 4.315 4.350 0.001 0.000 0.192 115 E C 2.036 178.651 176.600 0.025 0.000 0.984 115 E CA 0.939 57.359 56.400 0.033 0.000 0.806 115 E CB -0.439 29.323 29.700 0.103 0.000 0.750 115 E HN 0.612 nan 8.360 nan 0.000 0.458 116 I N 0.228 120.669 120.570 -0.214 0.000 2.252 116 I HA -0.265 3.906 4.170 0.001 0.000 0.245 116 I C 2.485 178.654 176.117 0.087 0.000 1.102 116 I CA 1.102 62.297 61.300 -0.176 0.000 1.385 116 I CB -0.213 37.551 38.000 -0.393 0.000 1.064 116 I HN 0.100 nan 8.210 nan 0.000 0.414 117 H N 0.067 119.122 119.070 -0.025 0.000 2.395 117 H HA -0.170 4.387 4.556 0.001 0.000 0.299 117 H C 2.489 177.843 175.328 0.044 0.000 1.070 117 H CA 2.035 58.094 56.048 0.019 0.000 1.356 117 H CB -0.417 29.343 29.762 -0.005 0.000 1.401 117 H HN 0.517 nan 8.280 nan 0.000 0.524 118 H N 0.628 119.733 119.070 0.058 0.000 2.422 118 H HA 0.016 4.573 4.556 0.001 0.000 0.298 118 H C 1.840 177.186 175.328 0.028 0.000 1.098 118 H CA 1.604 57.663 56.048 0.018 0.000 1.315 118 H CB -0.480 29.321 29.762 0.065 0.000 1.382 118 H HN 0.366 nan 8.280 nan 0.000 0.523 119 K N 0.456 120.915 120.400 0.099 0.000 2.476 119 K HA 0.033 4.354 4.320 0.001 0.000 0.196 119 K C -0.142 176.522 176.600 0.106 0.000 1.025 119 K CA 0.320 56.687 56.287 0.132 0.000 1.138 119 K CB 0.325 32.970 32.500 0.241 0.000 0.860 119 K HN 0.438 nan 8.250 nan 0.000 0.515 120 N N 0.985 119.700 118.700 0.025 0.000 2.740 120 N HA -0.186 4.554 4.740 0.001 0.000 0.248 120 N C 0.058 175.667 175.510 0.165 0.000 1.062 120 N CA 0.700 53.764 53.050 0.023 0.000 0.704 120 N CB -1.381 37.108 38.487 0.003 0.000 0.968 120 N HN 0.307 nan 8.380 nan 0.000 0.547 121 L N -1.298 120.043 121.223 0.196 0.000 2.766 121 L HA 0.109 4.450 4.340 0.001 0.000 0.242 121 L C 1.756 178.714 176.870 0.147 0.000 1.136 121 L CA 0.085 55.057 54.840 0.219 0.000 0.933 121 L CB 0.200 42.510 42.059 0.418 0.000 1.241 121 L HN 0.029 nan 8.230 nan 0.000 0.522 122 T N -0.507 114.173 114.554 0.211 0.000 2.699 122 T HA -0.225 4.126 4.350 0.001 0.000 0.268 122 T C 1.861 176.604 174.700 0.072 0.000 1.036 122 T CA 1.930 64.156 62.100 0.211 0.000 1.147 122 T CB -0.394 68.628 68.868 0.257 0.000 0.862 122 T HN 0.522 nan 8.240 nan 0.000 0.446 123 H N -0.358 118.662 119.070 -0.082 0.000 2.489 123 H HA -0.087 4.470 4.556 0.002 0.000 0.293 123 H C 1.716 176.878 175.328 -0.277 0.000 1.066 123 H CA 1.153 57.087 56.048 -0.191 0.000 1.305 123 H CB -0.802 28.796 29.762 -0.273 0.000 1.386 123 H HN 0.401 nan 8.280 nan 0.000 0.551 124 Y N 0.660 120.452 120.300 -0.848 0.000 2.373 124 Y HA 0.064 4.615 4.550 0.001 0.000 0.293 124 Y C 0.414 175.827 175.900 -0.811 0.000 1.129 124 Y CA 0.312 57.839 58.100 -0.955 0.000 1.226 124 Y CB -0.079 37.535 38.460 -1.409 0.000 1.000 124 Y HN 0.032 nan 8.280 nan 0.000 0.549 125 F N 0.009 119.973 119.950 0.023 0.000 2.444 125 F HA 0.289 4.817 4.527 0.001 0.000 0.342 125 F C 0.832 176.633 175.800 0.002 0.000 1.121 125 F CA -1.524 56.489 58.000 0.022 0.000 0.997 125 F CB 1.042 40.044 39.000 0.003 0.000 1.130 125 F HN -0.127 nan 8.300 nan 0.000 0.454 126 D N 0.675 121.176 120.400 0.168 0.000 2.349 126 D HA -0.003 4.638 4.640 0.001 0.000 0.215 126 D C 0.262 176.602 176.300 0.067 0.000 1.016 126 D CA 0.754 54.805 54.000 0.085 0.000 0.870 126 D CB 0.722 41.553 40.800 0.051 0.000 0.917 126 D HN 0.327 nan 8.370 nan 0.000 0.524 127 S N -0.069 115.683 115.700 0.086 0.000 2.543 127 S HA 0.527 4.998 4.470 0.001 0.000 0.273 127 S C -1.629 172.963 174.600 -0.013 0.000 1.152 127 S CA -0.673 57.539 58.200 0.020 0.000 0.910 127 S CB 0.930 64.128 63.200 -0.004 0.000 1.105 127 S HN -0.032 nan 8.310 nan 0.000 0.465 128 I N 5.116 125.646 120.570 -0.066 0.000 2.468 128 I HA 0.469 4.640 4.170 0.001 0.000 0.284 128 I C -0.983 175.054 176.117 -0.133 0.000 1.038 128 I CA -0.588 60.623 61.300 -0.148 0.000 1.083 128 I CB 1.596 39.479 38.000 -0.195 0.000 1.223 128 I HN 0.498 nan 8.210 nan 0.000 0.443 129 I N 5.196 125.686 120.570 -0.133 0.000 2.362 129 I HA 0.576 4.747 4.170 0.001 0.000 0.289 129 I C 0.604 176.658 176.117 -0.104 0.000 0.994 129 I CA -0.112 61.127 61.300 -0.102 0.000 1.158 129 I CB 1.260 39.209 38.000 -0.084 0.000 1.315 129 I HN 0.607 nan 8.210 nan 0.000 0.451 130 G N 3.950 112.695 108.800 -0.092 0.000 3.013 130 G HA2 0.575 4.536 3.960 0.001 0.000 0.278 130 G HA3 0.575 4.536 3.960 0.001 0.000 0.278 130 G C -0.579 174.296 174.900 -0.041 0.000 1.353 130 G CA -0.501 44.553 45.100 -0.077 0.000 1.043 130 G HN 0.583 nan 8.290 nan 0.000 0.523 131 S N -1.339 114.347 115.700 -0.023 0.000 2.572 131 S HA 0.435 4.906 4.470 0.001 0.000 0.279 131 S C 1.393 175.983 174.600 -0.017 0.000 1.341 131 S CA 0.680 58.874 58.200 -0.009 0.000 1.043 131 S CB 1.074 64.278 63.200 0.006 0.000 0.887 131 S HN 2.461 nan 8.310 nan 0.000 0.516 132 G N 1.511 110.303 108.800 -0.012 0.000 2.199 132 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 132 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 132 G C 0.406 175.293 174.900 -0.021 0.000 0.982 132 G CA 0.368 45.459 45.100 -0.015 0.000 0.632 132 G HN 0.683 nan 8.290 nan 0.000 0.529 133 D N 0.295 120.679 120.400 -0.026 0.000 2.305 133 D HA 0.161 4.801 4.640 0.001 0.000 0.206 133 D C 1.794 178.080 176.300 -0.023 0.000 0.974 133 D CA 1.711 55.693 54.000 -0.030 0.000 0.871 133 D CB 0.354 41.129 40.800 -0.043 0.000 0.947 133 D HN 0.732 nan 8.370 nan 0.000 0.516 134 T N -4.080 110.464 114.554 -0.017 0.000 2.773 134 T HA 0.525 4.875 4.350 0.001 0.000 0.278 134 T C 1.306 176.002 174.700 -0.007 0.000 1.011 134 T CA -0.380 61.713 62.100 -0.012 0.000 1.014 134 T CB 1.507 70.369 68.868 -0.010 0.000 1.293 134 T HN -0.139 nan 8.240 nan 0.000 0.554 135 G N 0.178 108.976 108.800 -0.003 0.000 2.744 135 G HA2 0.362 4.323 3.960 0.001 0.000 0.211 135 G HA3 0.362 4.323 3.960 0.001 0.000 0.211 135 G C 0.616 175.518 174.900 0.003 0.000 1.143 135 G CA 0.850 45.950 45.100 -0.000 0.000 0.788 135 G HN 1.227 nan 8.290 nan 0.000 0.534 136 T N -2.052 112.506 114.554 0.005 0.000 2.778 136 T HA 0.675 5.026 4.350 0.001 0.000 0.293 136 T C -0.481 174.228 174.700 0.015 0.000 1.144 136 T CA -0.848 61.259 62.100 0.011 0.000 1.010 136 T CB 2.105 70.981 68.868 0.014 0.000 1.325 136 T HN 0.408 nan 8.240 nan 0.000 0.515 137 I N -2.298 118.285 120.570 0.022 0.000 3.108 137 I HA 0.668 4.839 4.170 0.001 0.000 0.312 137 I C -0.697 175.447 176.117 0.044 0.000 1.095 137 I CA -1.734 59.585 61.300 0.031 0.000 1.000 137 I CB 1.860 39.878 38.000 0.030 0.000 1.229 137 I HN 0.540 nan 8.210 nan 0.000 0.454 138 K N 2.430 122.868 120.400 0.064 0.000 2.436 138 K HA 0.169 4.490 4.320 0.001 0.000 0.275 138 K C -1.779 174.854 176.600 0.054 0.000 0.999 138 K CA -0.961 55.374 56.287 0.080 0.000 0.980 138 K CB 0.398 32.971 32.500 0.121 0.000 0.919 138 K HN 0.502 nan 8.250 nan 0.000 0.484 139 P HA -0.037 nan 4.420 nan 0.000 0.253 139 P C -0.026 177.306 177.300 0.054 0.000 1.260 139 P CA 0.133 63.263 63.100 0.051 0.000 0.800 139 P CB 0.380 32.099 31.700 0.031 0.000 1.162 140 S N 2.639 118.368 115.700 0.048 0.000 2.558 140 S HA 0.071 4.542 4.470 0.001 0.000 0.288 140 S C -0.946 173.688 174.600 0.057 0.000 1.318 140 S CA -0.881 57.345 58.200 0.043 0.000 1.056 140 S CB 0.220 63.439 63.200 0.032 0.000 0.853 140 S HN 0.046 nan 8.310 nan 0.000 0.505 141 P HA -0.058 nan 4.420 nan 0.000 0.229 141 P C 1.140 178.461 177.300 0.036 0.000 1.160 141 P CA 0.665 63.799 63.100 0.056 0.000 0.777 141 P CB 0.061 31.789 31.700 0.047 0.000 0.814 142 E N 0.899 121.114 120.200 0.026 0.000 2.097 142 E HA -0.176 4.175 4.350 0.001 0.000 0.196 142 E C -0.691 175.910 176.600 0.001 0.000 1.000 142 E CA 1.859 58.266 56.400 0.012 0.000 0.804 142 E CB -1.236 28.470 29.700 0.010 0.000 0.740 142 E HN 0.239 nan 8.360 nan 0.000 0.454 143 P HA -0.110 nan 4.420 nan 0.000 0.218 143 P C 1.493 178.764 177.300 -0.048 0.000 1.149 143 P CA 0.852 63.943 63.100 -0.015 0.000 0.817 143 P CB 0.054 31.756 31.700 0.003 0.000 0.785 144 V N -0.300 119.587 119.914 -0.044 0.000 2.307 144 V HA -0.198 3.923 4.120 0.001 0.000 0.245 144 V C 2.470 178.524 176.094 -0.067 0.000 1.045 144 V CA 1.558 63.797 62.300 -0.101 0.000 1.024 144 V CB -1.225 30.564 31.823 -0.057 0.000 0.651 144 V HN 0.050 nan 8.190 nan 0.000 0.449 145 L N 0.047 121.254 121.223 -0.027 0.000 2.131 145 L HA -0.138 4.203 4.340 0.001 0.000 0.210 145 L C 2.698 179.552 176.870 -0.026 0.000 1.092 145 L CA 1.344 56.173 54.840 -0.018 0.000 0.759 145 L CB -0.784 41.274 42.059 -0.003 0.000 0.903 145 L HN 0.369 nan 8.230 nan 0.000 0.435 146 A N 0.256 123.058 122.820 -0.030 0.000 1.877 146 A HA -0.160 4.161 4.320 0.001 0.000 0.216 146 A C 2.579 180.140 177.584 -0.040 0.000 1.186 146 A CA 1.675 53.693 52.037 -0.031 0.000 0.620 146 A CB -0.703 18.279 19.000 -0.031 0.000 0.822 146 A HN 0.376 nan 8.150 nan 0.000 0.443 147 A N -0.262 122.523 122.820 -0.058 0.000 1.908 147 A HA -0.093 4.228 4.320 0.001 0.000 0.218 147 A C 2.181 179.738 177.584 -0.045 0.000 1.181 147 A CA 1.638 53.638 52.037 -0.062 0.000 0.627 147 A CB -0.640 18.299 19.000 -0.102 0.000 0.818 147 A HN 0.482 nan 8.150 nan 0.000 0.445 148 L N -0.992 120.204 121.223 -0.046 0.000 2.093 148 L HA -0.131 4.210 4.340 0.001 0.000 0.208 148 L C 2.768 179.626 176.870 -0.021 0.000 1.085 148 L CA 1.587 56.408 54.840 -0.031 0.000 0.755 148 L CB -0.862 41.181 42.059 -0.028 0.000 0.904 148 L HN 0.335 nan 8.230 nan 0.000 0.435 149 T N -0.294 114.248 114.554 -0.020 0.000 2.684 149 T HA -0.196 4.155 4.350 0.001 0.000 0.267 149 T C 1.573 176.264 174.700 -0.015 0.000 1.036 149 T CA 1.929 64.020 62.100 -0.015 0.000 1.148 149 T CB -0.410 68.450 68.868 -0.014 0.000 0.863 149 T HN 0.459 nan 8.240 nan 0.000 0.436 150 N N 0.928 119.617 118.700 -0.018 0.000 2.354 150 N HA 0.069 4.810 4.740 0.001 0.000 0.179 150 N C 1.811 177.316 175.510 -0.009 0.000 1.021 150 N CA 0.742 53.784 53.050 -0.015 0.000 0.887 150 N CB -0.179 38.297 38.487 -0.018 0.000 0.974 150 N HN 0.536 nan 8.380 nan 0.000 0.437 151 I N -2.244 118.322 120.570 -0.008 0.000 3.793 151 I HA 0.132 4.303 4.170 0.001 0.000 0.315 151 I C 0.061 176.175 176.117 -0.006 0.000 1.275 151 I CA 0.151 61.450 61.300 -0.002 0.000 1.214 151 I CB -0.179 37.824 38.000 0.004 0.000 1.018 151 I HN 0.117 nan 8.210 nan 0.000 0.439 152 N N 2.066 120.761 118.700 -0.009 0.000 2.738 152 N HA -0.134 4.607 4.740 0.001 0.000 0.249 152 N C -0.760 174.744 175.510 -0.010 0.000 1.047 152 N CA 0.045 53.090 53.050 -0.009 0.000 0.707 152 N CB -0.280 38.203 38.487 -0.007 0.000 0.937 152 N HN 0.347 nan 8.380 nan 0.000 0.545 153 I N 1.135 121.698 120.570 -0.011 0.000 2.498 153 I HA 0.255 4.426 4.170 0.001 0.000 0.290 153 I C 0.802 176.913 176.117 -0.009 0.000 1.032 153 I CA -0.337 60.956 61.300 -0.013 0.000 1.073 153 I CB 1.239 39.228 38.000 -0.018 0.000 1.251 153 I HN 0.191 nan 8.210 nan 0.000 0.426 154 E N 7.472 127.669 120.200 -0.006 0.000 2.373 154 E HA 0.403 4.754 4.350 0.001 0.000 0.267 154 E C -2.549 174.054 176.600 0.005 0.000 1.032 154 E CA -1.424 54.976 56.400 0.000 0.000 0.889 154 E CB -0.442 29.260 29.700 0.003 0.000 0.984 154 E HN 0.379 nan 8.360 nan 0.000 0.425 155 P HA 0.256 nan 4.420 nan 0.000 0.268 155 P C -0.536 176.783 177.300 0.032 0.000 1.204 155 P CA 0.254 63.368 63.100 0.023 0.000 0.768 155 P CB 0.859 32.573 31.700 0.024 0.000 0.842 156 S N 1.622 117.351 115.700 0.048 0.000 2.655 156 S HA 0.327 4.798 4.470 0.001 0.000 0.266 156 S C 0.323 174.980 174.600 0.094 0.000 1.149 156 S CA -0.837 57.398 58.200 0.059 0.000 0.818 156 S CB 0.968 64.195 63.200 0.045 0.000 1.130 156 S HN 0.122 nan 8.310 nan 0.000 0.476 157 K N 0.454 120.917 120.400 0.104 0.000 2.555 157 K HA 0.140 4.460 4.320 0.001 0.000 0.193 157 K C 0.522 177.264 176.600 0.238 0.000 1.032 157 K CA 0.682 57.060 56.287 0.152 0.000 1.004 157 K CB -0.356 32.216 32.500 0.120 0.000 0.804 157 K HN 0.600 nan 8.250 nan 0.000 0.496 158 E N 0.106 120.404 120.200 0.164 0.000 2.474 158 E HA 0.019 4.370 4.350 0.001 0.000 0.194 158 E C -0.182 176.416 176.600 -0.004 0.000 1.041 158 E CA 0.042 56.509 56.400 0.112 0.000 0.874 158 E CB 0.402 30.105 29.700 0.005 0.000 0.914 158 E HN -0.141 nan 8.360 nan 0.000 0.498 159 V N 2.771 122.746 119.914 0.101 0.000 2.408 159 V HA 0.099 4.220 4.120 0.001 0.000 0.267 159 V C -0.433 175.860 176.094 0.331 0.000 1.047 159 V CA -0.312 62.042 62.300 0.089 0.000 0.937 159 V CB -0.025 31.837 31.823 0.064 0.000 0.999 159 V HN 0.030 nan 8.190 nan 0.000 0.472 160 F N 5.062 125.041 119.950 0.048 0.000 2.411 160 F HA 0.413 4.941 4.527 0.001 0.000 0.350 160 F C 0.022 175.880 175.800 0.096 0.000 1.114 160 F CA -1.715 56.332 58.000 0.078 0.000 1.135 160 F CB 0.755 39.794 39.000 0.065 0.000 1.120 160 F HN 0.401 nan 8.300 nan 0.000 0.495 161 F N 5.477 125.504 119.950 0.128 0.000 2.308 161 F HA 0.490 5.018 4.527 0.001 0.000 0.370 161 F C -0.363 175.446 175.800 0.015 0.000 1.100 161 F CA -0.909 57.111 58.000 0.034 0.000 1.108 161 F CB 0.419 39.443 39.000 0.041 0.000 1.293 161 F HN 0.230 nan 8.300 nan 0.000 0.478 162 I N 5.941 126.688 120.570 0.295 0.000 2.379 162 I HA 0.398 4.569 4.170 0.001 0.000 0.290 162 I C 0.449 176.647 176.117 0.136 0.000 1.063 162 I CA 0.066 61.446 61.300 0.133 0.000 1.351 162 I CB 0.641 38.680 38.000 0.066 0.000 1.410 162 I HN 0.635 nan 8.210 nan 0.000 0.505 163 G N 4.413 113.196 108.800 -0.028 0.000 2.704 163 G HA2 0.245 4.206 3.960 0.001 0.000 0.293 163 G HA3 0.245 4.206 3.960 0.001 0.000 0.293 163 G C -0.131 174.765 174.900 -0.006 0.000 1.421 163 G CA -0.469 44.574 45.100 -0.094 0.000 0.870 163 G HN 0.617 nan 8.290 nan 0.000 0.492 164 D N -1.064 119.365 120.400 0.048 0.000 2.327 164 D HA 0.004 4.645 4.640 0.001 0.000 0.205 164 D C 1.211 177.511 176.300 -0.001 0.000 0.989 164 D CA 0.717 54.763 54.000 0.077 0.000 0.873 164 D CB 0.307 41.193 40.800 0.143 0.000 0.955 164 D HN 0.427 nan 8.370 nan 0.000 0.515 165 S N -0.138 115.541 115.700 -0.035 0.000 2.651 165 S HA 0.327 4.798 4.470 0.001 0.000 0.291 165 S C 1.330 175.890 174.600 -0.068 0.000 1.141 165 S CA -0.830 57.347 58.200 -0.038 0.000 1.027 165 S CB 1.569 64.760 63.200 -0.016 0.000 1.043 165 S HN -0.135 nan 8.310 nan 0.000 0.530 166 I N 2.241 122.782 120.570 -0.048 0.000 2.208 166 I HA -0.167 4.004 4.170 0.001 0.000 0.245 166 I C 2.888 178.976 176.117 -0.047 0.000 1.097 166 I CA 1.883 63.155 61.300 -0.048 0.000 1.363 166 I CB -2.281 35.700 38.000 -0.032 0.000 1.051 166 I HN 0.945 nan 8.210 nan 0.000 0.413 167 S N 0.462 116.144 115.700 -0.031 0.000 2.382 167 S HA -0.193 4.278 4.470 0.001 0.000 0.228 167 S C 1.655 176.235 174.600 -0.034 0.000 1.027 167 S CA 1.305 59.498 58.200 -0.012 0.000 0.991 167 S CB -0.497 62.712 63.200 0.015 0.000 0.823 167 S HN 0.386 nan 8.310 nan 0.000 0.469 168 D N 1.892 122.223 120.400 -0.115 0.000 2.097 168 D HA 0.028 4.669 4.640 0.001 0.000 0.195 168 D C 1.961 178.044 176.300 -0.362 0.000 0.989 168 D CA 1.181 54.975 54.000 -0.343 0.000 0.827 168 D CB -0.422 40.033 40.800 -0.574 0.000 0.966 168 D HN 0.455 nan 8.370 nan 0.000 0.456 169 I N 0.558 120.989 120.570 -0.232 0.000 2.179 169 I HA -0.311 3.860 4.170 0.001 0.000 0.242 169 I C 2.547 178.628 176.117 -0.059 0.000 1.088 169 I CA 1.095 62.307 61.300 -0.147 0.000 1.357 169 I CB -0.175 37.762 38.000 -0.105 0.000 1.051 169 I HN -0.037 nan 8.210 nan 0.000 0.409 170 Q N 0.583 120.362 119.800 -0.035 0.000 2.084 170 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 170 Q C 2.302 178.326 176.000 0.041 0.000 0.978 170 Q CA 2.339 58.144 55.803 0.003 0.000 0.844 170 Q CB -0.322 28.418 28.738 0.003 0.000 0.898 170 Q HN 0.348 nan 8.270 nan 0.000 0.426 171 S N -0.757 114.984 115.700 0.069 0.000 2.370 171 S HA -0.178 4.293 4.470 0.001 0.000 0.226 171 S C 1.909 176.619 174.600 0.183 0.000 1.033 171 S CA 1.399 59.683 58.200 0.139 0.000 1.011 171 S CB -0.655 62.679 63.200 0.223 0.000 0.852 171 S HN 0.584 nan 8.310 nan 0.000 0.457 172 A N 1.518 124.474 122.820 0.226 0.000 1.865 172 A HA -0.035 4.286 4.320 0.001 0.000 0.217 172 A C 2.159 179.826 177.584 0.137 0.000 1.191 172 A CA 1.693 53.887 52.037 0.261 0.000 0.623 172 A CB -0.901 18.235 19.000 0.228 0.000 0.826 172 A HN 0.630 nan 8.150 nan 0.000 0.444 173 I N -0.441 120.178 120.570 0.082 0.000 2.179 173 I HA -0.214 3.957 4.170 0.001 0.000 0.242 173 I C 2.305 178.454 176.117 0.054 0.000 1.088 173 I CA 1.342 62.675 61.300 0.055 0.000 1.357 173 I CB -0.379 37.638 38.000 0.029 0.000 1.051 173 I HN 0.289 nan 8.210 nan 0.000 0.409 174 E N 0.811 121.044 120.200 0.055 0.000 2.274 174 E HA -0.082 4.268 4.350 0.001 0.000 0.194 174 E C 2.066 178.696 176.600 0.050 0.000 0.996 174 E CA 1.025 57.453 56.400 0.046 0.000 0.840 174 E CB -0.090 29.635 29.700 0.041 0.000 0.772 174 E HN 0.475 nan 8.360 nan 0.000 0.491 175 A N -0.047 122.813 122.820 0.067 0.000 2.208 175 A HA 0.290 4.610 4.320 0.001 0.000 0.209 175 A C 1.633 179.251 177.584 0.056 0.000 1.161 175 A CA 0.950 53.023 52.037 0.060 0.000 0.782 175 A CB -0.127 18.915 19.000 0.070 0.000 0.816 175 A HN 0.241 nan 8.150 nan 0.000 0.477 176 G N -1.962 106.874 108.800 0.061 0.000 2.136 176 G HA2 -0.247 3.714 3.960 0.001 0.000 0.242 176 G HA3 -0.247 3.714 3.960 0.001 0.000 0.242 176 G C 0.150 175.094 174.900 0.074 0.000 0.989 176 G CA 0.148 45.283 45.100 0.057 0.000 0.682 176 G HN 0.628 nan 8.290 nan 0.000 0.522 177 C N -0.846 118.513 119.300 0.097 0.000 2.531 177 C HA 0.823 5.284 4.460 0.001 0.000 0.369 177 C C 0.508 175.584 174.990 0.144 0.000 1.258 177 C CA -0.989 58.108 59.018 0.131 0.000 1.876 177 C CB 1.428 29.258 27.740 0.149 0.000 2.256 177 C HN 0.582 nan 8.230 nan 0.000 0.510 178 L N 4.726 126.061 121.223 0.186 0.000 2.257 178 L HA 0.461 4.802 4.340 0.001 0.000 0.290 178 L C -2.169 174.770 176.870 0.115 0.000 1.044 178 L CA -1.563 53.357 54.840 0.133 0.000 0.810 178 L CB 0.778 42.919 42.059 0.137 0.000 1.193 178 L HN 0.455 nan 8.230 nan 0.000 0.425 179 P HA 0.223 nan 4.420 nan 0.000 0.276 179 P C -0.940 176.331 177.300 -0.047 0.000 1.230 179 P CA 0.044 63.143 63.100 -0.001 0.000 0.776 179 P CB 0.971 32.643 31.700 -0.047 0.000 0.888 180 I N 2.551 123.102 120.570 -0.032 0.000 2.410 180 I HA 0.309 4.480 4.170 0.001 0.000 0.286 180 I C 0.692 176.813 176.117 0.006 0.000 1.009 180 I CA -0.951 60.339 61.300 -0.017 0.000 1.111 180 I CB 1.912 39.938 38.000 0.043 0.000 1.262 180 I HN 0.216 nan 8.210 nan 0.000 0.443 181 K N 6.318 126.700 120.400 -0.030 0.000 2.339 181 K HA 0.184 4.505 4.320 0.001 0.000 0.286 181 K C -1.339 175.286 176.600 0.041 0.000 1.050 181 K CA -0.231 56.041 56.287 -0.026 0.000 0.956 181 K CB 0.764 33.215 32.500 -0.081 0.000 0.990 181 K HN 0.484 nan 8.250 nan 0.000 0.475 182 Y N 4.396 124.660 120.300 -0.060 0.000 2.330 182 Y HA 0.447 4.998 4.550 0.001 0.000 0.336 182 Y C 0.425 176.265 175.900 -0.099 0.000 1.036 182 Y CA 1.084 59.131 58.100 -0.087 0.000 1.125 182 Y CB 1.313 39.707 38.460 -0.111 0.000 1.194 182 Y HN 0.953 nan 8.280 nan 0.000 0.469 183 G N 2.767 111.102 108.800 -0.776 0.000 2.464 183 G HA2 -0.049 3.912 3.960 0.001 0.000 0.216 183 G HA3 -0.049 3.912 3.960 0.001 0.000 0.216 183 G C -0.922 173.801 174.900 -0.296 0.000 1.186 183 G CA -0.301 44.438 45.100 -0.601 0.000 1.010 183 G HN 0.851 nan 8.290 nan 0.000 0.585 191 I N 0.967 121.479 120.570 -0.096 0.000 2.582 191 I HA 0.464 4.635 4.170 0.001 0.000 0.292 191 I C -0.168 175.849 176.117 -0.166 0.000 1.066 191 I CA -0.912 60.322 61.300 -0.109 0.000 1.053 191 I CB 2.594 40.537 38.000 -0.094 0.000 1.241 191 I HN 0.120 nan 8.210 nan 0.000 0.421 192 L N 4.690 125.799 121.223 -0.189 0.000 2.540 192 L HA 0.086 4.427 4.340 0.001 0.000 0.276 192 L C -0.186 176.486 176.870 -0.330 0.000 1.212 192 L CA 0.790 55.445 54.840 -0.308 0.000 0.893 192 L CB 0.385 42.278 42.059 -0.276 0.000 1.138 192 L HN 0.614 nan 8.230 nan 0.000 0.491 193 S N 3.220 118.593 115.700 -0.545 0.000 2.547 193 S HA 0.718 5.189 4.470 0.001 0.000 0.281 193 S C -1.058 173.099 174.600 -0.739 0.000 1.118 193 S CA -0.542 57.396 58.200 -0.437 0.000 0.947 193 S CB 1.529 64.541 63.200 -0.312 0.000 1.053 193 S HN 0.270 nan 8.310 nan 0.000 0.482 194 F N 1.144 120.983 119.950 -0.184 0.000 2.599 194 F HA 0.496 5.023 4.527 0.001 0.000 0.311 194 F C 1.042 176.671 175.800 -0.285 0.000 1.076 194 F CA -0.847 57.042 58.000 -0.185 0.000 0.937 194 F CB 1.926 40.851 39.000 -0.124 0.000 1.282 194 F HN 0.438 nan 8.300 nan 0.000 0.460 195 K N 0.485 120.837 120.400 -0.081 0.000 2.352 195 K HA 0.137 4.458 4.320 0.001 0.000 0.194 195 K C -0.461 175.900 176.600 -0.398 0.000 1.038 195 K CA 0.364 56.484 56.287 -0.277 0.000 1.023 195 K CB 0.109 32.517 32.500 -0.153 0.000 0.840 195 K HN 0.730 nan 8.250 nan 0.000 0.519 196 N N -2.428 116.156 118.700 -0.192 0.000 2.708 196 N HA 0.122 4.863 4.740 0.001 0.000 0.257 196 N C -0.262 175.243 175.510 -0.009 0.000 1.373 196 N CA -0.746 52.236 53.050 -0.114 0.000 0.843 196 N CB 0.035 38.553 38.487 0.052 0.000 1.503 196 N HN -0.325 nan 8.380 nan 0.000 0.504 197 F N -0.590 119.423 119.950 0.105 0.000 2.558 197 F HA 0.177 4.705 4.527 0.001 0.000 0.298 197 F C 1.055 176.809 175.800 -0.077 0.000 1.119 197 F CA 0.368 58.365 58.000 -0.006 0.000 1.451 197 F CB -0.451 38.476 39.000 -0.122 0.000 1.091 197 F HN 0.479 nan 8.300 nan 0.000 0.563 198 Y N 0.112 120.546 120.300 0.224 0.000 2.200 198 Y HA -0.188 4.363 4.550 0.002 0.000 0.290 198 Y C 2.214 178.163 175.900 0.082 0.000 1.137 198 Y CA 1.046 59.226 58.100 0.133 0.000 1.163 198 Y CB -0.953 37.569 38.460 0.103 0.000 0.988 198 Y HN -0.026 nan 8.280 nan 0.000 0.518 199 D N 0.095 120.618 120.400 0.206 0.000 2.144 199 D HA -0.127 4.514 4.640 0.001 0.000 0.200 199 D C 2.185 178.362 176.300 -0.206 0.000 0.978 199 D CA 1.202 55.251 54.000 0.081 0.000 0.833 199 D CB -0.298 40.615 40.800 0.188 0.000 0.961 199 D HN 0.349 nan 8.370 nan 0.000 0.470 200 I N 0.567 120.963 120.570 -0.291 0.000 2.252 200 I HA -0.199 3.972 4.170 0.001 0.000 0.245 200 I C 2.648 178.757 176.117 -0.013 0.000 1.102 200 I CA 0.684 61.744 61.300 -0.400 0.000 1.385 200 I CB -0.134 37.817 38.000 -0.081 0.000 1.064 200 I HN -0.093 nan 8.210 nan 0.000 0.414 201 R N 1.440 121.995 120.500 0.093 0.000 2.073 201 R HA -0.195 4.146 4.340 0.001 0.000 0.234 201 R C 1.991 178.356 176.300 0.107 0.000 1.134 201 R CA 2.212 58.382 56.100 0.116 0.000 0.952 201 R CB -0.339 30.037 30.300 0.125 0.000 0.850 201 R HN 0.440 nan 8.270 nan 0.000 0.433 202 N N -0.532 118.237 118.700 0.116 0.000 2.104 202 N HA -0.217 4.524 4.740 0.001 0.000 0.190 202 N C 1.613 177.213 175.510 0.150 0.000 1.024 202 N CA 1.454 54.578 53.050 0.122 0.000 0.853 202 N CB -0.254 38.313 38.487 0.133 0.000 1.008 202 N HN 0.144 nan 8.380 nan 0.000 0.424 203 F N 1.761 121.698 119.950 -0.022 0.000 2.102 203 F HA -0.061 4.466 4.527 0.001 0.000 0.298 203 F C 1.887 177.728 175.800 0.068 0.000 1.105 203 F CA 1.212 59.222 58.000 0.015 0.000 1.239 203 F CB -0.207 38.734 39.000 -0.099 0.000 0.991 203 F HN -0.024 nan 8.300 nan 0.000 0.474 204 I N -1.045 119.565 120.570 0.067 0.000 2.353 204 I HA -0.314 3.857 4.170 0.001 0.000 0.248 204 I C 2.480 178.573 176.117 -0.039 0.000 1.119 204 I CA 0.958 62.256 61.300 -0.003 0.000 1.417 204 I CB -0.770 37.300 38.000 0.117 0.000 1.078 204 I HN 0.217 nan 8.210 nan 0.000 0.421 205 C N 0.468 119.772 119.300 0.006 0.000 2.413 205 C HA -0.181 4.279 4.460 0.001 0.000 0.277 205 C C 2.841 177.819 174.990 -0.020 0.000 1.265 205 C CA 0.906 59.925 59.018 0.002 0.000 1.752 205 C CB -1.116 26.642 27.740 0.030 0.000 1.998 205 C HN 0.523 nan 8.230 nan 0.000 0.489 206 Q N 0.168 119.951 119.800 -0.029 0.000 2.124 206 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 206 Q C 2.151 178.100 176.000 -0.085 0.000 0.977 206 Q CA 1.237 57.018 55.803 -0.036 0.000 0.850 206 Q CB -0.184 28.554 28.738 0.000 0.000 0.901 206 Q HN 0.669 nan 8.270 nan 0.000 0.429 207 L N -0.058 121.065 121.223 -0.167 0.000 2.093 207 L HA -0.165 4.176 4.340 0.001 0.000 0.208 207 L C 2.146 178.966 176.870 -0.083 0.000 1.085 207 L CA 0.884 55.633 54.840 -0.153 0.000 0.755 207 L CB -0.242 41.692 42.059 -0.209 0.000 0.904 207 L HN 0.262 nan 8.230 nan 0.000 0.435 208 I N -0.644 119.885 120.570 -0.068 0.000 2.353 208 I HA -0.177 3.994 4.170 0.001 0.000 0.248 208 I C 0.676 176.775 176.117 -0.030 0.000 1.119 208 I CA 0.871 62.144 61.300 -0.046 0.000 1.417 208 I CB -0.100 37.878 38.000 -0.037 0.000 1.078 208 I HN 0.326 nan 8.210 nan 0.000 0.421 209 N N 0.000 118.686 118.700 -0.024 0.000 1.763 209 N HA 0.000 4.741 4.740 0.001 0.000 0.220 209 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 209 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667