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 2fi1_1_A DATA FIRST_RESID 4 DATA SEQUENCE MKYHDYIWDL GGTLLDNYET STAAFVETLA LYGITQDHDS VYQALKVSTP DATA SEQUENCE FAIETFAPNL ENFLEKYKEN EARELEHPIL FEGVSDLLED ISNQGGRHFL DATA SEQUENCE VSHRNDQVLE ILEKTSIAAY FTEVVTSSSG FKRKPNPESM LYLREKYQIS DATA SEQUENCE SGLVIGDRPI DIEAGQAAGL DTHLFTSIVN LRQVLDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.298 176.300 -0.004 0.000 1.140 4 M CA 0.000 55.324 55.300 0.040 0.000 0.988 4 M CB 0.000 32.644 32.600 0.073 0.000 1.302 5 K N 2.160 122.525 120.400 -0.058 0.000 2.097 5 K HA 0.072 4.392 4.320 0.001 0.000 0.205 5 K C -0.603 175.676 176.600 -0.535 0.000 1.050 5 K CA 1.355 57.447 56.287 -0.326 0.000 0.938 5 K CB 0.166 32.407 32.500 -0.431 0.000 0.718 5 K HN 0.552 nan 8.250 nan 0.000 0.442 6 Y N -1.609 118.699 120.300 0.013 0.000 2.499 6 Y HA 0.179 4.729 4.550 0.001 0.000 0.347 6 Y C 0.865 176.745 175.900 -0.033 0.000 0.987 6 Y CA -1.053 56.972 58.100 -0.124 0.000 1.044 6 Y CB 1.496 39.685 38.460 -0.452 0.000 1.245 6 Y HN -0.080 nan 8.280 nan 0.000 0.461 7 H N -0.371 118.719 119.070 0.033 0.000 2.451 7 H HA 0.211 4.767 4.556 0.001 0.000 0.294 7 H C -0.658 174.718 175.328 0.079 0.000 1.028 7 H CA 0.915 57.011 56.048 0.080 0.000 1.349 7 H CB 0.681 30.478 29.762 0.058 0.000 1.444 7 H HN 0.554 nan 8.280 nan 0.000 0.538 8 D N -0.254 120.102 120.400 -0.073 0.000 2.362 8 D HA 0.176 4.817 4.640 0.001 0.000 0.247 8 D C -1.232 174.860 176.300 -0.345 0.000 1.050 8 D CA -0.349 53.642 54.000 -0.015 0.000 0.839 8 D CB 1.629 42.542 40.800 0.189 0.000 1.283 8 D HN 0.240 nan 8.370 nan 0.000 0.477 9 Y N 0.947 121.254 120.300 0.012 0.000 2.326 9 Y HA 0.428 4.978 4.550 0.001 0.000 0.329 9 Y C 0.110 175.955 175.900 -0.093 0.000 0.973 9 Y CA -0.743 57.235 58.100 -0.204 0.000 1.162 9 Y CB 1.510 39.837 38.460 -0.222 0.000 1.147 9 Y HN 0.140 nan 8.280 nan 0.000 0.456 10 I N 3.619 124.123 120.570 -0.110 0.000 2.328 10 I HA 0.239 4.409 4.170 0.001 0.000 0.287 10 I C -0.896 175.197 176.117 -0.041 0.000 1.012 10 I CA -0.470 60.869 61.300 0.066 0.000 1.195 10 I CB 0.607 38.616 38.000 0.014 0.000 1.350 10 I HN 0.526 nan 8.210 nan 0.000 0.464 11 W N 4.571 126.003 121.300 0.221 0.000 2.509 11 W HA 0.372 5.032 4.660 0.000 0.000 0.351 11 W C 0.107 176.654 176.519 0.046 0.000 1.107 11 W CA -0.274 57.154 57.345 0.138 0.000 1.264 11 W CB 0.833 30.413 29.460 0.200 0.000 1.312 11 W HN 0.354 nan 8.180 nan 0.000 0.608 12 D N 0.969 121.540 120.400 0.285 0.000 2.181 12 D HA 0.238 4.879 4.640 0.001 0.000 0.248 12 D C 0.040 176.391 176.300 0.085 0.000 1.020 12 D CA -0.470 53.599 54.000 0.116 0.000 0.891 12 D CB 1.759 42.601 40.800 0.070 0.000 1.187 12 D HN 0.222 nan 8.370 nan 0.000 0.443 13 L N 3.137 124.362 121.223 0.004 0.000 2.121 13 L HA 0.442 4.782 4.340 0.001 0.000 0.200 13 L C 1.183 178.051 176.870 -0.004 0.000 1.132 13 L CA 1.158 55.980 54.840 -0.030 0.000 0.782 13 L CB -0.967 41.046 42.059 -0.076 0.000 0.940 13 L HN 0.564 nan 8.230 nan 0.000 0.458 14 G N -1.081 107.708 108.800 -0.018 0.000 2.313 14 G HA2 0.366 4.327 3.960 0.001 0.000 0.250 14 G HA3 0.366 4.327 3.960 0.001 0.000 0.250 14 G C 0.868 175.823 174.900 0.092 0.000 1.281 14 G CA 0.195 45.290 45.100 -0.009 0.000 0.917 14 G HN 1.211 nan 8.290 nan 0.000 0.501 15 G N 1.586 110.533 108.800 0.245 0.000 2.179 15 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 15 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 15 G C 0.926 175.987 174.900 0.268 0.000 0.977 15 G CA 1.291 46.653 45.100 0.437 0.000 0.641 15 G HN 1.015 nan 8.290 nan 0.000 0.533 16 T N -0.708 113.872 114.554 0.043 0.000 3.321 16 T HA 0.342 4.692 4.350 0.001 0.000 0.251 16 T C 2.238 176.657 174.700 -0.469 0.000 0.999 16 T CA 0.787 62.516 62.100 -0.618 0.000 1.186 16 T CB 0.010 68.689 68.868 -0.315 0.000 1.163 16 T HN 0.111 nan 8.240 nan 0.000 0.399 17 L N 0.275 121.434 121.223 -0.107 0.000 2.221 17 L HA 0.400 4.740 4.340 0.001 0.000 0.202 17 L C 0.347 177.285 176.870 0.114 0.000 1.074 17 L CA 0.295 55.096 54.840 -0.064 0.000 0.795 17 L CB 0.127 42.078 42.059 -0.181 0.000 0.960 17 L HN 0.164 nan 8.230 nan 0.000 0.458 18 L N 0.493 121.769 121.223 0.089 0.000 2.272 18 L HA 0.275 4.615 4.340 0.001 0.000 0.289 18 L C -0.262 176.541 176.870 -0.112 0.000 1.032 18 L CA -0.148 54.676 54.840 -0.027 0.000 0.810 18 L CB 0.877 42.901 42.059 -0.057 0.000 1.205 18 L HN -0.121 nan 8.230 nan 0.000 0.422 19 D N 3.293 123.410 120.400 -0.472 0.000 2.619 19 D HA 0.023 4.663 4.640 0.001 0.000 0.224 19 D C 1.054 177.199 176.300 -0.258 0.000 1.133 19 D CA 0.049 53.627 54.000 -0.704 0.000 1.017 19 D CB 0.192 40.395 40.800 -0.995 0.000 1.077 19 D HN 0.693 nan 8.370 nan 0.000 0.503 20 N N 1.110 119.674 118.700 -0.226 0.000 2.289 20 N HA -0.241 4.499 4.740 0.001 0.000 0.184 20 N C 1.098 176.436 175.510 -0.288 0.000 1.016 20 N CA 0.855 53.745 53.050 -0.265 0.000 0.872 20 N CB -0.444 37.833 38.487 -0.350 0.000 0.973 20 N HN 0.351 nan 8.380 nan 0.000 0.433 21 Y N 1.075 121.291 120.300 -0.140 0.000 2.421 21 Y HA -0.027 4.523 4.550 0.001 0.000 0.292 21 Y C 2.598 178.378 175.900 -0.199 0.000 1.136 21 Y CA 0.844 58.734 58.100 -0.350 0.000 1.255 21 Y CB -0.313 37.625 38.460 -0.871 0.000 0.991 21 Y HN 0.161 nan 8.280 nan 0.000 0.552 22 E N 0.258 120.572 120.200 0.189 0.000 2.047 22 E HA -0.141 4.209 4.350 0.001 0.000 0.191 22 E C 2.170 178.882 176.600 0.187 0.000 0.987 22 E CA 2.147 58.741 56.400 0.323 0.000 0.799 22 E CB -0.399 29.453 29.700 0.253 0.000 0.752 22 E HN 0.446 nan 8.360 nan 0.000 0.449 23 T N -1.860 112.748 114.554 0.089 0.000 2.821 23 T HA -0.068 4.282 4.350 0.001 0.000 0.267 23 T C 2.181 176.952 174.700 0.117 0.000 1.046 23 T CA 1.354 63.501 62.100 0.078 0.000 1.139 23 T CB -0.510 68.370 68.868 0.021 0.000 0.871 23 T HN -0.009 nan 8.240 nan 0.000 0.454 24 S N 1.335 117.107 115.700 0.120 0.000 2.368 24 S HA -0.082 4.388 4.470 0.001 0.000 0.224 24 S C 2.364 177.167 174.600 0.339 0.000 1.029 24 S CA 1.492 59.842 58.200 0.250 0.000 0.988 24 S CB -0.831 62.512 63.200 0.238 0.000 0.838 24 S HN 0.645 nan 8.310 nan 0.000 0.462 25 T N 2.445 117.124 114.554 0.207 0.000 2.708 25 T HA -0.056 4.295 4.350 0.001 0.000 0.266 25 T C 2.161 176.999 174.700 0.229 0.000 1.037 25 T CA 1.244 63.442 62.100 0.162 0.000 1.146 25 T CB -0.528 68.381 68.868 0.068 0.000 0.865 25 T HN 0.457 nan 8.240 nan 0.000 0.435 26 A N 1.531 124.486 122.820 0.225 0.000 1.883 26 A HA 0.059 4.380 4.320 0.001 0.000 0.217 26 A C 2.645 180.352 177.584 0.204 0.000 1.186 26 A CA 2.026 54.182 52.037 0.199 0.000 0.624 26 A CB -1.168 17.928 19.000 0.159 0.000 0.822 26 A HN 0.519 nan 8.150 nan 0.000 0.444 27 A N -1.699 121.267 122.820 0.242 0.000 1.933 27 A HA -0.023 4.297 4.320 0.001 0.000 0.218 27 A C 2.081 179.886 177.584 0.368 0.000 1.175 27 A CA 1.509 53.703 52.037 0.261 0.000 0.628 27 A CB -0.653 18.482 19.000 0.225 0.000 0.814 27 A HN 0.607 nan 8.150 nan 0.000 0.444 28 F N 0.229 120.344 119.950 0.275 0.000 2.146 28 F HA -0.123 4.404 4.527 0.001 0.000 0.298 28 F C 2.296 178.157 175.800 0.102 0.000 1.096 28 F CA 1.770 59.818 58.000 0.080 0.000 1.275 28 F CB -0.007 38.929 39.000 -0.106 0.000 1.008 28 F HN 0.040 nan 8.300 nan 0.000 0.480 29 V N 1.366 121.474 119.914 0.323 0.000 2.343 29 V HA -0.316 3.805 4.120 0.001 0.000 0.247 29 V C 2.321 178.495 176.094 0.133 0.000 1.051 29 V CA 2.278 64.694 62.300 0.193 0.000 1.036 29 V CB -0.976 30.936 31.823 0.147 0.000 0.654 29 V HN 0.534 nan 8.190 nan 0.000 0.451 30 E N -0.034 120.240 120.200 0.123 0.000 2.150 30 E HA -0.202 4.149 4.350 0.001 0.000 0.193 30 E C 1.977 178.615 176.600 0.064 0.000 0.985 30 E CA 1.813 58.262 56.400 0.082 0.000 0.814 30 E CB -0.620 29.121 29.700 0.069 0.000 0.752 30 E HN 0.543 nan 8.360 nan 0.000 0.466 31 T N 1.827 116.405 114.554 0.040 0.000 2.777 31 T HA -0.050 4.301 4.350 0.001 0.000 0.266 31 T C 1.933 176.761 174.700 0.213 0.000 1.040 31 T CA 1.093 63.184 62.100 -0.015 0.000 1.141 31 T CB -0.244 68.408 68.868 -0.359 0.000 0.868 31 T HN 0.105 nan 8.240 nan 0.000 0.444 32 L N 0.928 122.294 121.223 0.239 0.000 2.081 32 L HA -0.166 4.174 4.340 0.001 0.000 0.212 32 L C 3.016 180.034 176.870 0.246 0.000 1.080 32 L CA 1.319 56.327 54.840 0.278 0.000 0.754 32 L CB -0.670 41.468 42.059 0.132 0.000 0.893 32 L HN 0.266 nan 8.230 nan 0.000 0.433 33 A N -0.121 122.790 122.820 0.153 0.000 2.019 33 A HA -0.138 4.182 4.320 0.001 0.000 0.219 33 A C 2.214 179.845 177.584 0.078 0.000 1.164 33 A CA 1.177 53.274 52.037 0.100 0.000 0.644 33 A CB -0.612 18.427 19.000 0.064 0.000 0.805 33 A HN 0.396 nan 8.150 nan 0.000 0.449 34 L N -2.209 119.053 121.223 0.064 0.000 2.191 34 L HA -0.186 4.154 4.340 0.001 0.000 0.212 34 L C 1.665 178.422 176.870 -0.188 0.000 1.103 34 L CA 1.094 55.877 54.840 -0.096 0.000 0.769 34 L CB -0.462 41.469 42.059 -0.213 0.000 0.908 34 L HN 0.537 nan 8.230 nan 0.000 0.438 35 Y N -0.609 119.717 120.300 0.043 0.000 2.468 35 Y HA 0.278 4.828 4.550 0.001 0.000 0.268 35 Y C 1.677 177.594 175.900 0.029 0.000 1.177 35 Y CA 0.258 58.383 58.100 0.042 0.000 1.265 35 Y CB 0.269 38.767 38.460 0.063 0.000 1.103 35 Y HN 0.203 nan 8.280 nan 0.000 0.522 36 G N 1.081 109.960 108.800 0.132 0.000 2.147 36 G HA2 -0.296 3.664 3.960 0.001 0.000 0.244 36 G HA3 -0.296 3.664 3.960 0.001 0.000 0.244 36 G C -0.120 174.832 174.900 0.088 0.000 1.005 36 G CA 0.023 45.175 45.100 0.086 0.000 0.713 36 G HN 0.354 nan 8.290 nan 0.000 0.515 37 I N 1.058 121.694 120.570 0.110 0.000 2.404 37 I HA 0.439 4.610 4.170 0.001 0.000 0.293 37 I C 0.112 176.267 176.117 0.063 0.000 0.992 37 I CA -0.628 60.720 61.300 0.080 0.000 1.149 37 I CB 2.057 40.102 38.000 0.075 0.000 1.315 37 I HN 0.008 nan 8.210 nan 0.000 0.446 38 T N 5.767 120.347 114.554 0.042 0.000 2.779 38 T HA 0.446 4.796 4.350 0.001 0.000 0.280 38 T C -0.445 174.254 174.700 -0.002 0.000 0.987 38 T CA -0.723 61.393 62.100 0.026 0.000 0.966 38 T CB 1.220 70.104 68.868 0.027 0.000 0.933 38 T HN 0.375 nan 8.240 nan 0.000 0.442 39 Q N 2.279 122.053 119.800 -0.043 0.000 2.423 39 Q HA 0.293 4.633 4.340 0.001 0.000 0.278 39 Q C -0.779 175.165 176.000 -0.094 0.000 1.097 39 Q CA -0.832 54.894 55.803 -0.129 0.000 0.809 39 Q CB 2.455 30.951 28.738 -0.403 0.000 1.391 39 Q HN 0.860 nan 8.270 nan 0.000 0.428 40 D N 0.537 120.892 120.400 -0.074 0.000 2.339 40 D HA -0.022 4.618 4.640 0.001 0.000 0.245 40 D C 0.841 177.145 176.300 0.006 0.000 1.115 40 D CA -0.154 53.845 54.000 -0.001 0.000 0.917 40 D CB 1.277 42.094 40.800 0.028 0.000 1.192 40 D HN 0.614 nan 8.370 nan 0.000 0.428 41 H N 1.940 121.003 119.070 -0.012 0.000 2.289 41 H HA -0.197 4.360 4.556 0.001 0.000 0.296 41 H C 0.537 175.887 175.328 0.037 0.000 1.091 41 H CA 2.274 58.334 56.048 0.020 0.000 1.274 41 H CB 0.141 29.916 29.762 0.021 0.000 1.364 41 H HN 0.452 nan 8.280 nan 0.000 0.490 42 D N -0.186 120.311 120.400 0.162 0.000 2.144 42 D HA -0.082 4.559 4.640 0.001 0.000 0.200 42 D C 2.492 178.825 176.300 0.055 0.000 0.978 42 D CA 1.096 55.161 54.000 0.108 0.000 0.833 42 D CB -0.234 40.640 40.800 0.122 0.000 0.961 42 D HN 0.286 nan 8.370 nan 0.000 0.470 43 S N -0.210 115.516 115.700 0.043 0.000 2.355 43 S HA -0.086 4.384 4.470 0.001 0.000 0.222 43 S C 2.288 176.927 174.600 0.065 0.000 1.031 43 S CA 0.505 58.762 58.200 0.095 0.000 0.993 43 S CB -0.175 63.104 63.200 0.131 0.000 0.859 43 S HN 0.082 nan 8.310 nan 0.000 0.453 44 V N 0.532 120.354 119.914 -0.154 0.000 2.358 44 V HA -0.180 3.940 4.120 0.001 0.000 0.246 44 V C 1.893 177.883 176.094 -0.173 0.000 1.047 44 V CA 1.736 63.861 62.300 -0.292 0.000 1.035 44 V CB -0.704 30.879 31.823 -0.400 0.000 0.658 44 V HN 0.534 nan 8.190 nan 0.000 0.452 45 Y N 0.842 120.978 120.300 -0.274 0.000 2.128 45 Y HA -0.341 4.209 4.550 0.001 0.000 0.284 45 Y C 2.791 178.591 175.900 -0.167 0.000 1.154 45 Y CA 2.406 60.370 58.100 -0.226 0.000 1.149 45 Y CB -0.090 38.185 38.460 -0.308 0.000 0.976 45 Y HN 0.276 nan 8.280 nan 0.000 0.505 46 Q N 0.565 120.450 119.800 0.141 0.000 2.084 46 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 46 Q C 2.223 178.241 176.000 0.031 0.000 0.978 46 Q CA 1.925 57.776 55.803 0.081 0.000 0.844 46 Q CB -0.664 28.142 28.738 0.114 0.000 0.898 46 Q HN 0.519 nan 8.270 nan 0.000 0.426 47 A N 0.222 123.105 122.820 0.105 0.000 1.877 47 A HA -0.134 4.186 4.320 0.001 0.000 0.216 47 A C 2.140 179.770 177.584 0.076 0.000 1.186 47 A CA 1.496 53.663 52.037 0.218 0.000 0.620 47 A CB -0.841 18.256 19.000 0.162 0.000 0.822 47 A HN 0.459 nan 8.150 nan 0.000 0.443 48 L N -0.759 120.390 121.223 -0.124 0.000 2.131 48 L HA -0.196 4.145 4.340 0.001 0.000 0.210 48 L C 2.503 179.220 176.870 -0.254 0.000 1.092 48 L CA 1.531 56.294 54.840 -0.129 0.000 0.759 48 L CB -0.377 41.622 42.059 -0.101 0.000 0.903 48 L HN 0.362 nan 8.230 nan 0.000 0.435 49 K N -0.551 119.505 120.400 -0.574 0.000 2.211 49 K HA -0.113 4.208 4.320 0.001 0.000 0.203 49 K C 1.972 178.417 176.600 -0.258 0.000 1.050 49 K CA 0.911 56.745 56.287 -0.756 0.000 0.945 49 K CB -0.053 32.075 32.500 -0.621 0.000 0.732 49 K HN 0.139 nan 8.250 nan 0.000 0.451 50 V N 0.716 120.553 119.914 -0.128 0.000 2.221 50 V HA -0.150 3.971 4.120 0.001 0.000 0.242 50 V C 0.963 177.058 176.094 0.001 0.000 1.041 50 V CA 1.599 63.846 62.300 -0.088 0.000 0.995 50 V CB -0.174 31.532 31.823 -0.195 0.000 0.635 50 V HN 0.470 nan 8.190 nan 0.000 0.448 51 S N -3.379 112.379 115.700 0.096 0.000 2.597 51 S HA 0.193 4.663 4.470 0.001 0.000 0.274 51 S C 0.137 174.835 174.600 0.165 0.000 1.132 51 S CA 0.087 58.367 58.200 0.134 0.000 0.835 51 S CB 1.267 64.540 63.200 0.120 0.000 1.092 51 S HN 0.122 nan 8.310 nan 0.000 0.457 52 T N 2.037 116.696 114.554 0.175 0.000 2.777 52 T HA 0.069 4.419 4.350 0.001 0.000 0.266 52 T C -1.250 173.551 174.700 0.168 0.000 1.040 52 T CA 2.131 64.348 62.100 0.196 0.000 1.141 52 T CB -1.481 67.552 68.868 0.274 0.000 0.868 52 T HN 0.553 nan 8.240 nan 0.000 0.444 53 P HA -0.066 nan 4.420 nan 0.000 0.216 53 P C 1.238 178.596 177.300 0.098 0.000 1.150 53 P CA 0.722 63.893 63.100 0.118 0.000 0.837 53 P CB -0.151 31.614 31.700 0.108 0.000 0.786 54 F N 0.880 120.821 119.950 -0.015 0.000 2.134 54 F HA -0.108 4.420 4.527 0.001 0.000 0.299 54 F C 2.150 177.886 175.800 -0.107 0.000 1.097 54 F CA 1.417 59.377 58.000 -0.068 0.000 1.264 54 F CB -0.978 37.978 39.000 -0.074 0.000 1.001 54 F HN -0.137 nan 8.300 nan 0.000 0.479 55 A N 0.769 123.459 122.820 -0.216 0.000 1.902 55 A HA -0.138 4.183 4.320 0.001 0.000 0.217 55 A C 2.353 179.864 177.584 -0.121 0.000 1.181 55 A CA 1.974 53.826 52.037 -0.309 0.000 0.623 55 A CB -1.196 17.600 19.000 -0.340 0.000 0.818 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 I N -0.939 119.637 120.570 0.010 0.000 2.252 56 I HA -0.198 3.972 4.170 0.001 0.000 0.245 56 I C 2.531 178.538 176.117 -0.184 0.000 1.102 56 I CA 1.672 62.954 61.300 -0.029 0.000 1.385 56 I CB -0.249 37.769 38.000 0.030 0.000 1.064 56 I HN 0.341 nan 8.210 nan 0.000 0.414 57 E N 0.758 120.839 120.200 -0.198 0.000 2.153 57 E HA -0.168 4.183 4.350 0.001 0.000 0.194 57 E C 2.018 178.408 176.600 -0.351 0.000 0.988 57 E CA 1.642 57.910 56.400 -0.220 0.000 0.811 57 E CB -0.112 29.504 29.700 -0.141 0.000 0.746 57 E HN 0.322 nan 8.360 nan 0.000 0.466 58 T N -0.771 113.419 114.554 -0.606 0.000 2.809 58 T HA -0.028 4.322 4.350 0.001 0.000 0.260 58 T C 0.892 175.157 174.700 -0.725 0.000 1.039 58 T CA 1.272 62.853 62.100 -0.864 0.000 1.141 58 T CB -0.202 67.743 68.868 -1.538 0.000 0.869 58 T HN 0.140 nan 8.240 nan 0.000 0.437 59 F N 0.146 119.949 119.950 -0.245 0.000 2.694 59 F HA 0.584 5.112 4.527 0.001 0.000 0.292 59 F C 1.513 177.135 175.800 -0.296 0.000 1.121 59 F CA -0.676 57.217 58.000 -0.179 0.000 1.352 59 F CB 0.415 39.403 39.000 -0.020 0.000 1.107 59 F HN 0.080 nan 8.300 nan 0.000 0.597 60 A N 0.138 122.789 122.820 -0.281 0.000 2.676 60 A HA 0.377 4.697 4.320 0.001 0.000 0.258 60 A C -1.676 175.657 177.584 -0.420 0.000 0.898 60 A CA -0.475 51.213 52.037 -0.582 0.000 1.087 60 A CB -0.563 17.561 19.000 -1.459 0.000 1.214 60 A HN -0.039 nan 8.150 nan 0.000 0.474 61 P HA -0.131 nan 4.420 nan 0.000 0.218 61 P C 0.326 177.541 177.300 -0.142 0.000 1.149 61 P CA 1.371 64.363 63.100 -0.179 0.000 0.817 61 P CB -0.003 31.611 31.700 -0.143 0.000 0.785 62 N N -1.045 117.566 118.700 -0.148 0.000 2.351 62 N HA 0.217 4.958 4.740 0.001 0.000 0.254 62 N C -0.351 175.094 175.510 -0.109 0.000 1.241 62 N CA -0.227 52.765 53.050 -0.096 0.000 0.883 62 N CB 0.221 38.672 38.487 -0.062 0.000 1.202 62 N HN 0.040 nan 8.380 nan 0.000 0.512 63 L N 1.334 122.428 121.223 -0.215 0.000 2.278 63 L HA 0.224 4.564 4.340 0.001 0.000 0.287 63 L C 0.648 177.472 176.870 -0.076 0.000 1.072 63 L CA -0.277 54.381 54.840 -0.302 0.000 0.819 63 L CB 0.768 42.332 42.059 -0.824 0.000 1.176 63 L HN 0.268 nan 8.230 nan 0.000 0.435 64 E N 4.851 125.120 120.200 0.114 0.000 2.344 64 E HA -0.022 4.328 4.350 0.001 0.000 0.270 64 E C 0.081 176.832 176.600 0.253 0.000 1.021 64 E CA -0.177 56.321 56.400 0.164 0.000 0.887 64 E CB 0.354 30.145 29.700 0.153 0.000 0.997 64 E HN 0.614 nan 8.360 nan 0.000 0.429 65 N N 2.912 121.719 118.700 0.177 0.000 2.800 65 N HA -0.280 4.461 4.740 0.001 0.000 0.250 65 N C 0.295 175.930 175.510 0.210 0.000 1.078 65 N CA 1.106 54.256 53.050 0.167 0.000 0.804 65 N CB -1.735 36.833 38.487 0.135 0.000 1.135 65 N HN 0.572 nan 8.380 nan 0.000 0.565 66 F N 1.119 121.111 119.950 0.069 0.000 2.075 66 F HA -0.045 4.483 4.527 0.001 0.000 0.297 66 F C 2.336 178.172 175.800 0.059 0.000 1.113 66 F CA 1.778 59.783 58.000 0.010 0.000 1.218 66 F CB -0.354 38.492 39.000 -0.256 0.000 0.984 66 F HN 0.191 nan 8.300 nan 0.000 0.472 67 L N 0.389 121.763 121.223 0.252 0.000 2.012 67 L HA -0.249 4.092 4.340 0.001 0.000 0.210 67 L C 2.461 179.382 176.870 0.085 0.000 1.073 67 L CA 2.244 57.223 54.840 0.232 0.000 0.748 67 L CB -0.723 41.482 42.059 0.244 0.000 0.891 67 L HN 0.327 nan 8.230 nan 0.000 0.431 68 E N -0.269 119.961 120.200 0.051 0.000 2.058 68 E HA -0.285 4.065 4.350 0.001 0.000 0.194 68 E C 2.152 178.725 176.600 -0.046 0.000 0.997 68 E CA 1.660 58.065 56.400 0.007 0.000 0.801 68 E CB 0.026 29.738 29.700 0.021 0.000 0.746 68 E HN 0.503 nan 8.360 nan 0.000 0.450 69 K N -0.474 119.886 120.400 -0.067 0.000 2.097 69 K HA -0.178 4.142 4.320 0.001 0.000 0.205 69 K C 2.173 178.679 176.600 -0.157 0.000 1.050 69 K CA 1.242 57.467 56.287 -0.104 0.000 0.938 69 K CB -0.358 32.089 32.500 -0.088 0.000 0.718 69 K HN 0.215 nan 8.250 nan 0.000 0.442 70 Y N 2.529 122.579 120.300 -0.415 0.000 2.128 70 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 70 Y C 1.739 177.548 175.900 -0.151 0.000 1.154 70 Y CA 1.559 59.421 58.100 -0.398 0.000 1.149 70 Y CB -0.030 38.077 38.460 -0.588 0.000 0.976 70 Y HN -0.160 nan 8.280 nan 0.000 0.505 71 K N 0.689 120.857 120.400 -0.386 0.000 2.097 71 K HA -0.163 4.158 4.320 0.001 0.000 0.206 71 K C 1.987 178.434 176.600 -0.256 0.000 1.049 71 K CA 1.700 57.749 56.287 -0.397 0.000 0.933 71 K CB -0.335 32.050 32.500 -0.192 0.000 0.717 71 K HN 0.589 nan 8.250 nan 0.000 0.442 72 E N 0.735 120.833 120.200 -0.169 0.000 2.077 72 E HA -0.134 4.217 4.350 0.001 0.000 0.193 72 E C 1.791 178.323 176.600 -0.113 0.000 0.989 72 E CA 0.750 57.081 56.400 -0.116 0.000 0.800 72 E CB -0.057 29.594 29.700 -0.081 0.000 0.746 72 E HN 0.260 nan 8.360 nan 0.000 0.452 73 N N 0.964 119.593 118.700 -0.119 0.000 2.166 73 N HA -0.175 4.565 4.740 0.001 0.000 0.186 73 N C 1.687 177.147 175.510 -0.082 0.000 1.019 73 N CA 0.811 53.817 53.050 -0.073 0.000 0.856 73 N CB -0.154 38.315 38.487 -0.030 0.000 0.993 73 N HN 0.297 nan 8.380 nan 0.000 0.426 74 E N 0.724 120.811 120.200 -0.189 0.000 2.072 74 E HA -0.093 4.257 4.350 0.001 0.000 0.191 74 E C 1.788 178.314 176.600 -0.122 0.000 0.985 74 E CA 0.957 57.247 56.400 -0.184 0.000 0.801 74 E CB 0.006 29.465 29.700 -0.401 0.000 0.750 74 E HN 0.287 nan 8.360 nan 0.000 0.452 75 A N 1.532 124.273 122.820 -0.131 0.000 1.908 75 A HA -0.226 4.094 4.320 0.001 0.000 0.218 75 A C 2.198 179.744 177.584 -0.064 0.000 1.181 75 A CA 1.703 53.685 52.037 -0.093 0.000 0.627 75 A CB -0.601 18.345 19.000 -0.089 0.000 0.818 75 A HN 0.238 nan 8.150 nan 0.000 0.445 76 R N -0.536 119.933 120.500 -0.051 0.000 2.073 76 R HA -0.145 4.195 4.340 0.001 0.000 0.234 76 R C 2.027 178.332 176.300 0.008 0.000 1.134 76 R CA 1.572 57.660 56.100 -0.020 0.000 0.952 76 R CB -0.213 30.081 30.300 -0.010 0.000 0.850 76 R HN 0.479 nan 8.270 nan 0.000 0.433 77 E N 0.645 120.851 120.200 0.009 0.000 2.118 77 E HA -0.199 4.152 4.350 0.001 0.000 0.195 77 E C 1.911 178.527 176.600 0.026 0.000 0.992 77 E CA 1.094 57.517 56.400 0.038 0.000 0.804 77 E CB -0.116 29.607 29.700 0.039 0.000 0.741 77 E HN 0.430 nan 8.360 nan 0.000 0.458 78 L N 0.858 122.069 121.223 -0.020 0.000 2.622 78 L HA -0.076 4.264 4.340 0.001 0.000 0.233 78 L C 1.923 178.745 176.870 -0.080 0.000 1.156 78 L CA 0.328 55.141 54.840 -0.045 0.000 0.866 78 L CB -0.185 41.836 42.059 -0.063 0.000 0.980 78 L HN 0.057 nan 8.230 nan 0.000 0.448 79 E N -0.626 119.515 120.200 -0.099 0.000 2.265 79 E HA -0.117 4.234 4.350 0.001 0.000 0.196 79 E C 0.175 176.481 176.600 -0.490 0.000 0.996 79 E CA 0.745 56.996 56.400 -0.248 0.000 0.832 79 E CB 0.111 29.678 29.700 -0.222 0.000 0.756 79 E HN 0.517 nan 8.360 nan 0.000 0.491 80 H N -0.054 119.002 119.070 -0.022 0.000 2.448 80 H HA 0.245 4.801 4.556 0.001 0.000 0.237 80 H C -2.448 172.865 175.328 -0.025 0.000 1.391 80 H CA -2.045 53.991 56.048 -0.020 0.000 1.477 80 H CB 0.652 30.406 29.762 -0.014 0.000 1.520 80 H HN 0.055 nan 8.280 nan 0.000 0.502 81 P HA 0.124 nan 4.420 nan 0.000 0.270 81 P C 0.253 177.552 177.300 -0.001 0.000 1.223 81 P CA -0.080 63.017 63.100 -0.005 0.000 0.785 81 P CB 1.342 33.020 31.700 -0.038 0.000 0.923 82 I N 1.690 122.240 120.570 -0.033 0.000 2.382 82 I HA 0.254 4.424 4.170 0.001 0.000 0.286 82 I C 0.279 176.330 176.117 -0.109 0.000 1.002 82 I CA -0.767 60.503 61.300 -0.050 0.000 1.135 82 I CB 0.874 38.849 38.000 -0.041 0.000 1.288 82 I HN 0.100 nan 8.210 nan 0.000 0.448 83 L N 4.979 126.154 121.223 -0.079 0.000 2.466 83 L HA 0.340 4.680 4.340 0.001 0.000 0.257 83 L C -0.110 176.701 176.870 -0.099 0.000 1.189 83 L CA -0.413 54.380 54.840 -0.078 0.000 0.813 83 L CB 0.352 42.392 42.059 -0.030 0.000 1.118 83 L HN 0.334 nan 8.230 nan 0.000 0.471 84 F N 0.429 120.401 119.950 0.037 0.000 2.553 84 F HA -0.000 4.527 4.527 0.001 0.000 0.356 84 F C 0.900 176.736 175.800 0.061 0.000 1.142 84 F CA -0.001 58.056 58.000 0.095 0.000 1.322 84 F CB 0.157 39.263 39.000 0.176 0.000 1.126 84 F HN 0.411 nan 8.300 nan 0.000 0.599 85 E N 1.328 121.688 120.200 0.266 0.000 2.480 85 E HA 0.307 4.657 4.350 0.001 0.000 0.258 85 E C 0.891 177.570 176.600 0.132 0.000 0.984 85 E CA 1.071 57.559 56.400 0.147 0.000 0.930 85 E CB 0.102 29.876 29.700 0.125 0.000 0.936 85 E HN 0.728 nan 8.360 nan 0.000 0.466 86 G N 2.696 111.535 108.800 0.065 0.000 2.175 86 G HA2 -0.295 3.665 3.960 0.001 0.000 0.244 86 G HA3 -0.295 3.665 3.960 0.001 0.000 0.244 86 G C 0.979 175.872 174.900 -0.012 0.000 0.982 86 G CA 0.195 45.314 45.100 0.031 0.000 0.641 86 G HN 0.478 nan 8.290 nan 0.000 0.527 87 V N 1.882 121.782 119.914 -0.022 0.000 2.255 87 V HA -0.223 3.897 4.120 0.001 0.000 0.247 87 V C 3.114 179.049 176.094 -0.265 0.000 1.051 87 V CA 3.462 65.675 62.300 -0.146 0.000 1.018 87 V CB -0.711 31.027 31.823 -0.141 0.000 0.641 87 V HN 1.070 nan 8.190 nan 0.000 0.445 88 S N -0.449 115.132 115.700 -0.197 0.000 2.382 88 S HA -0.237 4.233 4.470 0.001 0.000 0.228 88 S C 1.675 176.134 174.600 -0.234 0.000 1.027 88 S CA 1.574 59.631 58.200 -0.239 0.000 0.991 88 S CB -0.551 62.604 63.200 -0.075 0.000 0.823 88 S HN 0.594 nan 8.310 nan 0.000 0.469 89 D N 1.362 121.682 120.400 -0.134 0.000 2.144 89 D HA -0.006 4.635 4.640 0.001 0.000 0.200 89 D C 1.864 178.085 176.300 -0.131 0.000 0.978 89 D CA 0.805 54.748 54.000 -0.095 0.000 0.833 89 D CB -0.423 40.349 40.800 -0.046 0.000 0.961 89 D HN 0.375 nan 8.370 nan 0.000 0.470 90 L N 0.702 121.828 121.223 -0.163 0.000 2.056 90 L HA -0.060 4.281 4.340 0.001 0.000 0.207 90 L C 2.177 178.897 176.870 -0.250 0.000 1.078 90 L CA 1.267 56.019 54.840 -0.147 0.000 0.749 90 L CB -0.604 41.404 42.059 -0.084 0.000 0.901 90 L HN -0.018 nan 8.230 nan 0.000 0.433 91 L N -0.520 120.387 121.223 -0.527 0.000 2.042 91 L HA -0.227 4.113 4.340 0.001 0.000 0.210 91 L C 2.594 179.160 176.870 -0.506 0.000 1.076 91 L CA 1.588 55.901 54.840 -0.880 0.000 0.749 91 L CB -0.657 40.310 42.059 -1.820 0.000 0.893 91 L HN 0.341 nan 8.230 nan 0.000 0.432 92 E N 0.455 120.440 120.200 -0.359 0.000 2.072 92 E HA -0.211 4.139 4.350 0.001 0.000 0.191 92 E C 1.764 178.374 176.600 0.016 0.000 0.985 92 E CA 1.414 57.826 56.400 0.020 0.000 0.801 92 E CB -0.077 29.665 29.700 0.069 0.000 0.750 92 E HN 0.331 nan 8.360 nan 0.000 0.452 93 D N -0.109 120.270 120.400 -0.036 0.000 2.144 93 D HA -0.142 4.499 4.640 0.001 0.000 0.199 93 D C 2.052 178.341 176.300 -0.018 0.000 0.984 93 D CA 1.042 55.031 54.000 -0.017 0.000 0.834 93 D CB -0.163 40.623 40.800 -0.024 0.000 0.955 93 D HN 0.313 nan 8.370 nan 0.000 0.465 94 I N 0.631 121.174 120.570 -0.045 0.000 2.202 94 I HA -0.220 3.951 4.170 0.001 0.000 0.242 94 I C 2.325 178.407 176.117 -0.060 0.000 1.091 94 I CA 0.756 61.999 61.300 -0.095 0.000 1.368 94 I CB -0.087 37.763 38.000 -0.250 0.000 1.058 94 I HN -0.125 nan 8.210 nan 0.000 0.410 95 S N 0.830 116.552 115.700 0.037 0.000 2.399 95 S HA -0.141 4.330 4.470 0.001 0.000 0.231 95 S C 1.689 176.305 174.600 0.027 0.000 1.022 95 S CA 1.106 59.333 58.200 0.045 0.000 0.983 95 S CB -0.373 62.954 63.200 0.212 0.000 0.803 95 S HN 0.426 nan 8.310 nan 0.000 0.480 96 N N 1.312 120.034 118.700 0.036 0.000 2.364 96 N HA -0.028 4.713 4.740 0.001 0.000 0.183 96 N C 1.149 176.672 175.510 0.023 0.000 1.022 96 N CA 0.698 53.764 53.050 0.027 0.000 0.883 96 N CB -0.147 38.356 38.487 0.026 0.000 0.965 96 N HN 0.365 nan 8.380 nan 0.000 0.438 97 Q N -0.580 119.232 119.800 0.019 0.000 2.246 97 Q HA 0.242 4.583 4.340 0.001 0.000 0.202 97 Q C 0.750 176.778 176.000 0.047 0.000 0.883 97 Q CA 0.018 55.843 55.803 0.035 0.000 0.952 97 Q CB 0.255 29.019 28.738 0.044 0.000 1.078 97 Q HN 0.381 nan 8.270 nan 0.000 0.493 98 G N 0.177 108.991 108.800 0.022 0.000 2.159 98 G HA2 -0.239 3.721 3.960 0.001 0.000 0.256 98 G HA3 -0.239 3.721 3.960 0.001 0.000 0.256 98 G C 0.522 175.359 174.900 -0.104 0.000 0.977 98 G CA -0.074 45.046 45.100 0.034 0.000 0.652 98 G HN 0.560 nan 8.290 nan 0.000 0.531 99 G N -0.529 108.165 108.800 -0.177 0.000 2.594 99 G HA2 0.540 4.500 3.960 0.001 0.000 0.243 99 G HA3 0.540 4.500 3.960 0.001 0.000 0.243 99 G C 0.151 174.786 174.900 -0.442 0.000 1.229 99 G CA -0.348 44.538 45.100 -0.356 0.000 0.843 99 G HN 0.546 nan 8.290 nan 0.000 0.578 100 R N -0.060 120.158 120.500 -0.470 0.000 2.711 100 R HA 0.410 4.750 4.340 0.001 0.000 0.284 100 R C -0.962 175.055 176.300 -0.472 0.000 0.968 100 R CA -0.853 54.978 56.100 -0.449 0.000 0.924 100 R CB 1.844 31.953 30.300 -0.318 0.000 1.162 100 R HN 0.576 nan 8.270 nan 0.000 0.465 101 H N 2.059 120.942 119.070 -0.313 0.000 2.495 101 H HA 0.416 4.973 4.556 0.001 0.000 0.348 101 H C -0.767 174.369 175.328 -0.321 0.000 1.113 101 H CA -0.321 55.689 56.048 -0.063 0.000 1.195 101 H CB 1.362 31.027 29.762 -0.162 0.000 1.521 101 H HN 0.349 nan 8.280 nan 0.000 0.509 102 F N 1.273 121.572 119.950 0.581 0.000 2.593 102 F HA 0.414 4.941 4.527 0.000 0.000 0.320 102 F C -0.509 175.602 175.800 0.519 0.000 1.060 102 F CA -1.043 57.223 58.000 0.442 0.000 0.940 102 F CB 1.872 40.967 39.000 0.157 0.000 1.268 102 F HN 0.221 nan 8.300 nan 0.000 0.475 103 L N 1.860 123.327 121.223 0.407 0.000 2.410 103 L HA 0.811 5.151 4.340 0.001 0.000 0.270 103 L C -1.548 175.398 176.870 0.127 0.000 0.983 103 L CA -0.588 54.334 54.840 0.137 0.000 0.822 103 L CB 2.000 43.829 42.059 -0.383 0.000 1.285 103 L HN 0.390 nan 8.230 nan 0.000 0.409 104 V N 3.602 123.581 119.914 0.108 0.000 2.409 104 V HA 0.760 4.880 4.120 0.001 0.000 0.291 104 V C -0.311 175.784 176.094 0.002 0.000 1.020 104 V CA -0.350 61.999 62.300 0.083 0.000 0.848 104 V CB 1.580 33.454 31.823 0.085 0.000 0.990 104 V HN 0.818 nan 8.190 nan 0.000 0.430 105 S N 2.011 117.716 115.700 0.009 0.000 2.548 105 S HA 0.511 4.982 4.470 0.001 0.000 0.286 105 S C 0.337 174.972 174.600 0.058 0.000 1.098 105 S CA -0.545 57.623 58.200 -0.052 0.000 0.930 105 S CB 1.347 64.525 63.200 -0.038 0.000 1.070 105 S HN 0.840 nan 8.310 nan 0.000 0.480 106 H N 1.387 120.480 119.070 0.039 0.000 2.551 106 H HA 0.250 4.807 4.556 0.001 0.000 0.266 106 H C 0.761 176.101 175.328 0.020 0.000 0.964 106 H CA -0.206 55.864 56.048 0.037 0.000 1.180 106 H CB 0.353 30.136 29.762 0.035 0.000 1.408 106 H HN 0.097 nan 8.280 nan 0.000 0.563 107 R N 2.241 122.808 120.500 0.111 0.000 2.637 107 R HA 0.031 4.371 4.340 0.001 0.000 0.269 107 R C 0.561 176.883 176.300 0.037 0.000 1.089 107 R CA -0.330 55.803 56.100 0.055 0.000 1.177 107 R CB 0.280 30.589 30.300 0.015 0.000 1.091 107 R HN 0.419 nan 8.270 nan 0.000 0.540 108 N N -0.074 118.637 118.700 0.018 0.000 2.332 108 N HA -0.056 4.684 4.740 0.001 0.000 0.282 108 N C 0.190 175.699 175.510 -0.002 0.000 1.288 108 N CA -0.197 52.857 53.050 0.007 0.000 0.949 108 N CB 0.078 38.565 38.487 -0.001 0.000 1.108 108 N HN 0.284 nan 8.380 nan 0.000 0.542 109 D N -1.257 119.139 120.400 -0.006 0.000 2.392 109 D HA -0.113 4.528 4.640 0.001 0.000 0.228 109 D C 1.292 177.582 176.300 -0.017 0.000 1.003 109 D CA 0.397 54.392 54.000 -0.009 0.000 0.917 109 D CB -0.256 40.540 40.800 -0.007 0.000 0.890 109 D HN 0.597 nan 8.370 nan 0.000 0.532 110 Q N 0.396 120.183 119.800 -0.021 0.000 2.234 110 Q HA -0.136 4.205 4.340 0.001 0.000 0.206 110 Q C 1.874 177.851 176.000 -0.038 0.000 0.980 110 Q CA 0.748 56.533 55.803 -0.030 0.000 0.869 110 Q CB 0.190 28.908 28.738 -0.032 0.000 0.912 110 Q HN 0.106 nan 8.270 nan 0.000 0.436 111 V N 1.263 121.153 119.914 -0.038 0.000 2.317 111 V HA -0.338 3.782 4.120 0.001 0.000 0.251 111 V C 2.291 178.350 176.094 -0.059 0.000 1.065 111 V CA 1.873 64.140 62.300 -0.056 0.000 1.049 111 V CB -0.571 31.217 31.823 -0.058 0.000 0.651 111 V HN 0.432 nan 8.190 nan 0.000 0.450 112 L N -0.655 120.543 121.223 -0.042 0.000 2.093 112 L HA -0.173 4.168 4.340 0.001 0.000 0.208 112 L C 2.510 179.363 176.870 -0.029 0.000 1.085 112 L CA 1.618 56.439 54.840 -0.032 0.000 0.755 112 L CB -0.751 41.300 42.059 -0.014 0.000 0.904 112 L HN 0.391 nan 8.230 nan 0.000 0.435 113 E N 0.352 120.533 120.200 -0.032 0.000 2.077 113 E HA -0.206 4.145 4.350 0.001 0.000 0.193 113 E C 2.275 178.850 176.600 -0.041 0.000 0.989 113 E CA 0.988 57.367 56.400 -0.036 0.000 0.800 113 E CB 0.022 29.697 29.700 -0.041 0.000 0.746 113 E HN 0.349 nan 8.360 nan 0.000 0.452 114 I N 1.081 121.623 120.570 -0.048 0.000 2.226 114 I HA -0.247 3.923 4.170 0.001 0.000 0.245 114 I C 2.353 178.448 176.117 -0.037 0.000 1.100 114 I CA 1.337 62.607 61.300 -0.051 0.000 1.374 114 I CB -0.937 37.026 38.000 -0.061 0.000 1.057 114 I HN 0.193 nan 8.210 nan 0.000 0.413 115 L N 0.044 121.246 121.223 -0.034 0.000 2.131 115 L HA -0.170 4.170 4.340 0.001 0.000 0.210 115 L C 2.594 179.478 176.870 0.022 0.000 1.092 115 L CA 1.065 55.906 54.840 0.002 0.000 0.759 115 L CB -0.554 41.502 42.059 -0.004 0.000 0.903 115 L HN 0.226 nan 8.230 nan 0.000 0.435 116 E N 0.671 120.872 120.200 0.002 0.000 2.046 116 E HA -0.165 4.186 4.350 0.001 0.000 0.190 116 E C 2.147 178.742 176.600 -0.007 0.000 0.982 116 E CA 1.047 57.447 56.400 -0.000 0.000 0.800 116 E CB -0.083 29.611 29.700 -0.010 0.000 0.756 116 E HN 0.445 nan 8.360 nan 0.000 0.449 117 K N 0.295 120.682 120.400 -0.022 0.000 2.147 117 K HA -0.077 4.243 4.320 0.001 0.000 0.205 117 K C 1.968 178.564 176.600 -0.006 0.000 1.049 117 K CA 1.629 57.899 56.287 -0.030 0.000 0.936 117 K CB -0.107 32.356 32.500 -0.062 0.000 0.722 117 K HN 0.187 nan 8.250 nan 0.000 0.446 118 T N -2.356 112.197 114.554 -0.002 0.000 3.107 118 T HA 0.095 4.445 4.350 0.001 0.000 0.249 118 T C 0.498 175.210 174.700 0.022 0.000 1.096 118 T CA -0.040 62.064 62.100 0.008 0.000 1.012 118 T CB 0.088 68.954 68.868 -0.004 0.000 0.977 118 T HN 0.001 nan 8.240 nan 0.000 0.527 119 S N 0.815 116.529 115.700 0.024 0.000 3.641 119 S HA -0.147 4.324 4.470 0.001 0.000 0.346 119 S C 0.689 175.327 174.600 0.063 0.000 1.074 119 S CA 0.855 59.072 58.200 0.028 0.000 1.026 119 S CB -2.428 60.783 63.200 0.018 0.000 0.908 119 S HN 0.949 nan 8.310 nan 0.000 0.479 120 I N -3.216 117.416 120.570 0.102 0.000 4.081 120 I HA 0.575 4.745 4.170 0.001 0.000 0.333 120 I C 1.732 178.007 176.117 0.264 0.000 1.413 120 I CA 0.148 61.575 61.300 0.212 0.000 1.110 120 I CB -0.016 38.085 38.000 0.168 0.000 1.082 120 I HN 0.213 nan 8.210 nan 0.000 0.402 121 A N 2.020 124.946 122.820 0.177 0.000 1.940 121 A HA -0.074 4.246 4.320 0.001 0.000 0.219 121 A C 2.505 180.171 177.584 0.138 0.000 1.176 121 A CA 2.003 54.166 52.037 0.209 0.000 0.631 121 A CB -0.687 18.369 19.000 0.092 0.000 0.814 121 A HN 0.612 nan 8.150 nan 0.000 0.446 122 A N -1.887 120.902 122.820 -0.051 0.000 2.125 122 A HA -0.046 4.274 4.320 0.001 0.000 0.219 122 A C 1.879 179.262 177.584 -0.335 0.000 1.156 122 A CA 1.351 53.265 52.037 -0.206 0.000 0.671 122 A CB -0.714 18.093 19.000 -0.321 0.000 0.794 122 A HN 0.610 nan 8.150 nan 0.000 0.459 123 Y N -1.664 118.484 120.300 -0.253 0.000 2.457 123 Y HA 0.139 4.689 4.550 0.001 0.000 0.292 123 Y C 0.097 175.679 175.900 -0.529 0.000 1.125 123 Y CA 0.150 57.957 58.100 -0.488 0.000 1.254 123 Y CB -0.127 37.783 38.460 -0.916 0.000 1.012 123 Y HN 0.256 nan 8.280 nan 0.000 0.555 124 F N -0.392 119.586 119.950 0.047 0.000 2.405 124 F HA 0.218 4.746 4.527 0.001 0.000 0.355 124 F C 1.418 177.161 175.800 -0.096 0.000 1.121 124 F CA -0.500 57.493 58.000 -0.011 0.000 1.112 124 F CB 1.186 40.200 39.000 0.023 0.000 1.126 124 F HN -0.228 nan 8.300 nan 0.000 0.481 125 T N 0.769 115.227 114.554 -0.160 0.000 2.777 125 T HA -0.145 4.205 4.350 0.001 0.000 0.266 125 T C 0.377 175.076 174.700 -0.002 0.000 1.040 125 T CA 1.267 63.240 62.100 -0.212 0.000 1.141 125 T CB -0.105 68.409 68.868 -0.590 0.000 0.868 125 T HN 0.597 nan 8.240 nan 0.000 0.444 126 E N -0.014 120.240 120.200 0.090 0.000 2.321 126 E HA 0.466 4.817 4.350 0.001 0.000 0.278 126 E C -1.974 174.813 176.600 0.313 0.000 0.902 126 E CA -0.505 56.072 56.400 0.294 0.000 0.758 126 E CB 2.029 32.006 29.700 0.460 0.000 1.213 126 E HN -0.123 nan 8.360 nan 0.000 0.426 127 V N 3.968 124.014 119.914 0.220 0.000 2.384 127 V HA 0.330 4.450 4.120 0.001 0.000 0.287 127 V C -0.333 175.864 176.094 0.171 0.000 1.020 127 V CA -0.757 61.611 62.300 0.112 0.000 0.850 127 V CB 1.498 33.308 31.823 -0.021 0.000 0.987 127 V HN 0.501 nan 8.190 nan 0.000 0.436 128 V N 5.346 125.377 119.914 0.195 0.000 2.383 128 V HA 0.524 4.644 4.120 0.001 0.000 0.275 128 V C 0.632 176.812 176.094 0.145 0.000 1.036 128 V CA -0.081 62.358 62.300 0.231 0.000 0.889 128 V CB 1.536 33.552 31.823 0.322 0.000 0.985 128 V HN 1.059 nan 8.190 nan 0.000 0.459 129 T N 0.741 115.361 114.554 0.110 0.000 2.841 129 T HA 0.306 4.657 4.350 0.001 0.000 0.276 129 T C 1.416 176.161 174.700 0.075 0.000 1.003 129 T CA 0.118 62.262 62.100 0.074 0.000 0.995 129 T CB 1.513 70.401 68.868 0.034 0.000 1.260 129 T HN 0.624 nan 8.240 nan 0.000 0.581 130 S N 0.476 116.212 115.700 0.060 0.000 2.419 130 S HA -0.163 4.307 4.470 0.001 0.000 0.235 130 S C 2.101 176.685 174.600 -0.028 0.000 1.019 130 S CA 1.471 59.693 58.200 0.036 0.000 0.982 130 S CB -1.340 61.879 63.200 0.032 0.000 0.789 130 S HN 1.065 nan 8.310 nan 0.000 0.490 131 S N 0.996 116.677 115.700 -0.032 0.000 2.507 131 S HA 0.061 4.532 4.470 0.001 0.000 0.235 131 S C 1.675 176.196 174.600 -0.132 0.000 0.988 131 S CA 0.805 58.965 58.200 -0.065 0.000 0.944 131 S CB -0.748 62.430 63.200 -0.038 0.000 0.762 131 S HN 0.459 nan 8.310 nan 0.000 0.526 132 S N 0.718 116.316 115.700 -0.171 0.000 2.515 132 S HA 0.314 4.785 4.470 0.001 0.000 0.231 132 S C 1.556 175.713 174.600 -0.739 0.000 0.987 132 S CA 0.605 58.560 58.200 -0.409 0.000 0.936 132 S CB -0.548 62.449 63.200 -0.339 0.000 0.766 132 S HN 1.129 nan 8.310 nan 0.000 0.528 133 G N 0.733 109.262 108.800 -0.452 0.000 2.143 133 G HA2 -0.246 3.715 3.960 0.001 0.000 0.249 133 G HA3 -0.246 3.715 3.960 0.001 0.000 0.249 133 G C -0.036 174.650 174.900 -0.357 0.000 0.981 133 G CA -0.142 44.730 45.100 -0.379 0.000 0.665 133 G HN 0.395 nan 8.290 nan 0.000 0.528 134 F N 0.856 120.769 119.950 -0.063 0.000 2.370 134 F HA 0.603 5.130 4.527 0.000 0.000 0.324 134 F C 1.225 177.008 175.800 -0.029 0.000 1.116 134 F CA -1.070 56.901 58.000 -0.048 0.000 1.123 134 F CB 0.607 39.582 39.000 -0.042 0.000 1.238 134 F HN -0.190 nan 8.300 nan 0.000 0.536 135 K N 1.341 121.858 120.400 0.195 0.000 2.336 135 K HA 0.148 4.469 4.320 0.001 0.000 0.262 135 K C 0.136 176.767 176.600 0.052 0.000 0.992 135 K CA -0.188 56.145 56.287 0.076 0.000 0.927 135 K CB 0.368 32.901 32.500 0.055 0.000 0.956 135 K HN 0.594 nan 8.250 nan 0.000 0.495 136 R N 1.538 121.990 120.500 -0.079 0.000 2.539 136 R HA 0.093 4.433 4.340 0.001 0.000 0.275 136 R C 0.197 176.499 176.300 0.004 0.000 1.077 136 R CA -0.273 55.672 56.100 -0.257 0.000 1.097 136 R CB 0.462 30.406 30.300 -0.595 0.000 1.018 136 R HN 0.369 nan 8.270 nan 0.000 0.483 137 K N 3.087 123.658 120.400 0.284 0.000 2.527 137 K HA -0.028 4.293 4.320 0.001 0.000 0.278 137 K C -1.481 175.195 176.600 0.126 0.000 0.981 137 K CA -0.703 55.716 56.287 0.221 0.000 1.009 137 K CB 0.353 33.014 32.500 0.267 0.000 0.895 137 K HN 0.410 nan 8.250 nan 0.000 0.493 138 P HA -0.086 nan 4.420 nan 0.000 0.249 138 P C -0.426 176.898 177.300 0.040 0.000 1.229 138 P CA 0.203 63.338 63.100 0.058 0.000 0.788 138 P CB 0.145 31.869 31.700 0.039 0.000 1.072 139 N N 2.697 121.419 118.700 0.037 0.000 2.447 139 N HA -0.007 4.733 4.740 0.001 0.000 0.263 139 N C -1.332 174.191 175.510 0.022 0.000 1.226 139 N CA -0.878 52.188 53.050 0.025 0.000 0.906 139 N CB 0.907 39.409 38.487 0.025 0.000 1.060 139 N HN 0.058 nan 8.380 nan 0.000 0.468 140 P HA -0.003 nan 4.420 nan 0.000 0.245 140 P C 0.801 178.074 177.300 -0.046 0.000 1.212 140 P CA 0.380 63.471 63.100 -0.016 0.000 0.774 140 P CB 0.312 32.001 31.700 -0.018 0.000 0.999 141 E N 1.659 121.834 120.200 -0.041 0.000 2.065 141 E HA -0.214 4.136 4.350 0.001 0.000 0.201 141 E C 1.933 178.351 176.600 -0.303 0.000 1.016 141 E CA 2.391 58.738 56.400 -0.089 0.000 0.818 141 E CB -0.178 29.526 29.700 0.008 0.000 0.749 141 E HN 0.307 nan 8.360 nan 0.000 0.453 142 S N -0.112 115.369 115.700 -0.365 0.000 2.383 142 S HA -0.145 4.325 4.470 0.001 0.000 0.227 142 S C 2.058 176.507 174.600 -0.251 0.000 1.026 142 S CA 1.246 59.077 58.200 -0.615 0.000 0.981 142 S CB -0.281 62.761 63.200 -0.262 0.000 0.818 142 S HN 0.251 nan 8.310 nan 0.000 0.472 143 M N 0.775 120.294 119.600 -0.134 0.000 2.254 143 M HA 0.182 4.662 4.480 0.001 0.000 0.265 143 M C 2.014 178.248 176.300 -0.110 0.000 1.066 143 M CA 0.987 56.228 55.300 -0.097 0.000 1.123 143 M CB -0.440 32.119 32.600 -0.069 0.000 1.388 143 M HN 0.286 nan 8.290 nan 0.000 0.425 144 L N -1.255 119.908 121.223 -0.099 0.000 2.093 144 L HA -0.218 4.123 4.340 0.001 0.000 0.208 144 L C 2.530 179.357 176.870 -0.072 0.000 1.085 144 L CA 1.192 55.986 54.840 -0.078 0.000 0.755 144 L CB -0.807 41.221 42.059 -0.051 0.000 0.904 144 L HN 0.299 nan 8.230 nan 0.000 0.435 145 Y N 0.790 120.947 120.300 -0.238 0.000 2.128 145 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 145 Y C 2.254 178.082 175.900 -0.120 0.000 1.154 145 Y CA 1.585 59.562 58.100 -0.204 0.000 1.149 145 Y CB -0.312 37.890 38.460 -0.429 0.000 0.976 145 Y HN -0.012 nan 8.280 nan 0.000 0.505 146 L N 0.231 121.263 121.223 -0.317 0.000 2.056 146 L HA -0.198 4.142 4.340 0.001 0.000 0.207 146 L C 2.865 179.567 176.870 -0.280 0.000 1.078 146 L CA 1.717 56.342 54.840 -0.359 0.000 0.749 146 L CB -0.629 41.239 42.059 -0.319 0.000 0.901 146 L HN 0.204 nan 8.230 nan 0.000 0.433 147 R N 0.462 120.832 120.500 -0.217 0.000 2.091 147 R HA -0.240 4.100 4.340 0.001 0.000 0.238 147 R C 2.184 178.404 176.300 -0.132 0.000 1.136 147 R CA 2.058 58.067 56.100 -0.153 0.000 0.959 147 R CB -0.145 30.088 30.300 -0.111 0.000 0.856 147 R HN 0.425 nan 8.270 nan 0.000 0.437 148 E N 0.425 120.534 120.200 -0.151 0.000 2.046 148 E HA -0.220 4.131 4.350 0.001 0.000 0.190 148 E C 2.006 178.487 176.600 -0.199 0.000 0.982 148 E CA 1.222 57.542 56.400 -0.134 0.000 0.800 148 E CB 0.014 29.658 29.700 -0.093 0.000 0.756 148 E HN 0.235 nan 8.360 nan 0.000 0.449 149 K N -0.679 119.511 120.400 -0.349 0.000 2.057 149 K HA -0.155 4.165 4.320 0.001 0.000 0.207 149 K C 1.101 177.351 176.600 -0.584 0.000 1.049 149 K CA 1.376 57.348 56.287 -0.525 0.000 0.931 149 K CB -0.037 31.951 32.500 -0.853 0.000 0.714 149 K HN 0.196 nan 8.250 nan 0.000 0.440 150 Y N 0.929 121.118 120.300 -0.185 0.000 2.485 150 Y HA 0.218 4.769 4.550 0.001 0.000 0.260 150 Y C -0.327 175.543 175.900 -0.050 0.000 1.173 150 Y CA -0.205 57.849 58.100 -0.077 0.000 1.252 150 Y CB 0.418 38.823 38.460 -0.092 0.000 1.123 150 Y HN 0.090 nan 8.280 nan 0.000 0.524 151 Q N 0.715 120.510 119.800 -0.008 0.000 2.443 151 Q HA -0.218 4.122 4.340 0.001 0.000 0.337 151 Q C -0.700 175.311 176.000 0.019 0.000 1.401 151 Q CA 0.374 56.172 55.803 -0.008 0.000 0.943 151 Q CB -1.669 27.064 28.738 -0.007 0.000 1.177 151 Q HN 0.505 nan 8.270 nan 0.000 0.394 152 I N 0.892 121.462 120.570 -0.000 0.000 2.363 152 I HA -0.003 4.167 4.170 0.001 0.000 0.292 152 I C 1.411 177.526 176.117 -0.004 0.000 1.075 152 I CA 0.534 61.839 61.300 0.009 0.000 1.333 152 I CB 0.944 38.913 38.000 -0.052 0.000 1.415 152 I HN 0.357 nan 8.210 nan 0.000 0.502 153 S N 2.273 117.978 115.700 0.009 0.000 2.505 153 S HA 0.066 4.537 4.470 0.001 0.000 0.216 153 S C 0.792 175.402 174.600 0.017 0.000 1.018 153 S CA -0.268 57.931 58.200 -0.001 0.000 0.911 153 S CB 0.468 63.659 63.200 -0.016 0.000 0.818 153 S HN 0.535 nan 8.310 nan 0.000 0.497 154 S N 0.772 116.500 115.700 0.047 0.000 2.279 154 S HA 0.657 5.128 4.470 0.001 0.000 0.176 154 S C -0.310 174.358 174.600 0.114 0.000 1.554 154 S CA -0.413 57.842 58.200 0.092 0.000 1.242 154 S CB 0.177 63.422 63.200 0.074 0.000 1.163 154 S HN 0.651 nan 8.310 nan 0.000 0.449 155 G N 2.309 111.140 108.800 0.052 0.000 2.495 155 G HA2 0.686 4.647 3.960 0.001 0.000 0.318 155 G HA3 0.686 4.647 3.960 0.001 0.000 0.318 155 G C -1.706 172.984 174.900 -0.350 0.000 1.257 155 G CA -0.608 44.412 45.100 -0.135 0.000 0.962 155 G HN 0.601 nan 8.290 nan 0.000 0.483 156 L N 2.281 123.110 121.223 -0.656 0.000 2.356 156 L HA 0.690 5.030 4.340 0.001 0.000 0.277 156 L C -0.660 175.920 176.870 -0.483 0.000 0.996 156 L CA -0.750 53.607 54.840 -0.804 0.000 0.822 156 L CB 2.219 43.509 42.059 -1.282 0.000 1.256 156 L HN 0.293 nan 8.230 nan 0.000 0.413 157 V N 6.592 126.312 119.914 -0.323 0.000 2.370 157 V HA 0.456 4.576 4.120 0.001 0.000 0.279 157 V C -0.220 175.775 176.094 -0.165 0.000 1.029 157 V CA -0.250 61.924 62.300 -0.209 0.000 0.870 157 V CB 1.286 33.036 31.823 -0.123 0.000 0.984 157 V HN 0.568 nan 8.190 nan 0.000 0.451 158 I N 4.581 125.043 120.570 -0.180 0.000 2.389 158 I HA 0.837 5.007 4.170 0.001 0.000 0.288 158 I C 0.566 176.717 176.117 0.056 0.000 0.999 158 I CA 0.234 61.499 61.300 -0.058 0.000 1.129 158 I CB 1.804 39.660 38.000 -0.240 0.000 1.288 158 I HN 0.725 nan 8.210 nan 0.000 0.444 159 G N 3.373 112.240 108.800 0.111 0.000 2.677 159 G HA2 0.378 4.338 3.960 0.001 0.000 0.291 159 G HA3 0.378 4.338 3.960 0.001 0.000 0.291 159 G C -0.535 174.456 174.900 0.152 0.000 1.435 159 G CA -0.489 44.676 45.100 0.109 0.000 0.826 159 G HN 0.539 nan 8.290 nan 0.000 0.491 160 D N -1.015 119.476 120.400 0.152 0.000 2.350 160 D HA 0.068 4.708 4.640 0.001 0.000 0.213 160 D C 0.708 177.077 176.300 0.115 0.000 1.031 160 D CA 0.161 54.270 54.000 0.183 0.000 0.861 160 D CB 0.709 41.653 40.800 0.241 0.000 0.926 160 D HN 0.279 nan 8.370 nan 0.000 0.520 161 R N 0.160 120.712 120.500 0.087 0.000 2.778 161 R HA 0.363 4.703 4.340 0.001 0.000 0.277 161 R C -1.912 174.415 176.300 0.046 0.000 0.977 161 R CA -1.885 54.256 56.100 0.068 0.000 0.950 161 R CB 1.767 32.114 30.300 0.077 0.000 1.165 161 R HN -0.257 nan 8.270 nan 0.000 0.474 162 P HA -0.223 nan 4.420 nan 0.000 0.216 162 P C 1.188 178.506 177.300 0.030 0.000 1.154 162 P CA 1.546 64.661 63.100 0.024 0.000 0.865 162 P CB -0.088 31.624 31.700 0.020 0.000 0.789 163 I N -3.544 117.054 120.570 0.046 0.000 2.454 163 I HA -0.167 4.003 4.170 0.001 0.000 0.254 163 I C 1.311 177.459 176.117 0.052 0.000 1.156 163 I CA 1.735 63.069 61.300 0.057 0.000 1.433 163 I CB -0.794 37.260 38.000 0.090 0.000 1.082 163 I HN -0.151 nan 8.210 nan 0.000 0.432 164 D N 2.046 122.471 120.400 0.043 0.000 2.123 164 D HA -0.094 4.546 4.640 0.001 0.000 0.200 164 D C 2.414 178.722 176.300 0.013 0.000 0.976 164 D CA 1.232 55.250 54.000 0.029 0.000 0.831 164 D CB -0.050 40.769 40.800 0.031 0.000 0.974 164 D HN 0.351 nan 8.370 nan 0.000 0.469 165 I N 1.518 122.095 120.570 0.011 0.000 2.179 165 I HA -0.185 3.985 4.170 0.001 0.000 0.242 165 I C 2.193 178.308 176.117 -0.002 0.000 1.088 165 I CA 1.101 62.399 61.300 -0.003 0.000 1.357 165 I CB -1.154 36.842 38.000 -0.007 0.000 1.051 165 I HN 0.059 nan 8.210 nan 0.000 0.409 166 E N 1.006 121.210 120.200 0.007 0.000 2.077 166 E HA -0.157 4.193 4.350 0.001 0.000 0.193 166 E C 2.363 178.967 176.600 0.006 0.000 0.989 166 E CA 1.394 57.798 56.400 0.008 0.000 0.800 166 E CB -0.166 29.542 29.700 0.014 0.000 0.746 166 E HN 0.495 nan 8.360 nan 0.000 0.452 167 A N 1.136 123.964 122.820 0.013 0.000 1.877 167 A HA -0.106 4.215 4.320 0.001 0.000 0.216 167 A C 2.433 180.011 177.584 -0.010 0.000 1.186 167 A CA 1.738 53.781 52.037 0.009 0.000 0.620 167 A CB -1.229 17.786 19.000 0.026 0.000 0.822 167 A HN 0.366 nan 8.150 nan 0.000 0.443 168 G N -0.905 107.884 108.800 -0.018 0.000 2.421 168 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 168 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 168 G C 1.619 176.499 174.900 -0.034 0.000 1.171 168 G CA 1.037 46.114 45.100 -0.038 0.000 0.775 168 G HN 0.627 nan 8.290 nan 0.000 0.543 169 Q N 0.149 119.936 119.800 -0.023 0.000 2.061 169 Q HA -0.051 4.290 4.340 0.001 0.000 0.204 169 Q C 2.964 178.955 176.000 -0.015 0.000 0.984 169 Q CA 1.357 57.150 55.803 -0.017 0.000 0.846 169 Q CB -0.291 28.441 28.738 -0.010 0.000 0.902 169 Q HN 0.485 nan 8.270 nan 0.000 0.421 170 A N 0.554 123.367 122.820 -0.012 0.000 2.121 170 A HA 0.023 4.343 4.320 0.001 0.000 0.218 170 A C 1.995 179.569 177.584 -0.017 0.000 1.154 170 A CA 1.291 53.322 52.037 -0.011 0.000 0.679 170 A CB -0.297 18.699 19.000 -0.006 0.000 0.795 170 A HN 0.359 nan 8.150 nan 0.000 0.458 171 A N -1.755 121.050 122.820 -0.025 0.000 2.275 171 A HA 0.439 4.760 4.320 0.001 0.000 0.212 171 A C 1.646 179.209 177.584 -0.035 0.000 1.201 171 A CA 1.009 53.025 52.037 -0.035 0.000 0.843 171 A CB -0.802 18.169 19.000 -0.049 0.000 0.873 171 A HN 1.782 nan 8.150 nan 0.000 0.492 172 G N -0.974 107.810 108.800 -0.027 0.000 2.147 172 G HA2 -0.208 3.753 3.960 0.001 0.000 0.244 172 G HA3 -0.208 3.753 3.960 0.001 0.000 0.244 172 G C -0.057 174.829 174.900 -0.025 0.000 1.005 172 G CA 0.492 45.579 45.100 -0.022 0.000 0.713 172 G HN 0.471 nan 8.290 nan 0.000 0.515 173 L N -0.012 121.189 121.223 -0.038 0.000 2.334 173 L HA 0.556 4.896 4.340 0.001 0.000 0.272 173 L C 0.101 176.941 176.870 -0.052 0.000 1.020 173 L CA -1.364 53.444 54.840 -0.052 0.000 0.812 173 L CB 1.049 43.055 42.059 -0.090 0.000 1.264 173 L HN -0.089 nan 8.230 nan 0.000 0.439 174 D N 0.633 121.002 120.400 -0.053 0.000 2.368 174 D HA 0.334 4.974 4.640 0.001 0.000 0.240 174 D C 0.087 176.303 176.300 -0.139 0.000 1.169 174 D CA 0.294 54.261 54.000 -0.056 0.000 0.906 174 D CB 1.163 41.975 40.800 0.021 0.000 1.187 174 D HN 0.629 nan 8.370 nan 0.000 0.435 175 T N -1.882 112.622 114.554 -0.083 0.000 2.906 175 T HA 0.588 4.939 4.350 0.001 0.000 0.295 175 T C -1.089 173.613 174.700 0.004 0.000 1.075 175 T CA -0.899 61.160 62.100 -0.068 0.000 1.005 175 T CB 1.795 70.639 68.868 -0.040 0.000 1.136 175 T HN 0.413 nan 8.240 nan 0.000 0.498 176 H N 0.699 119.719 119.070 -0.082 0.000 2.840 176 H HA 0.579 5.135 4.556 0.001 0.000 0.340 176 H C -1.447 173.898 175.328 0.028 0.000 1.004 176 H CA -0.870 55.164 56.048 -0.024 0.000 1.288 176 H CB 1.275 31.024 29.762 -0.021 0.000 1.607 176 H HN 0.669 nan 8.280 nan 0.000 0.522 177 L N 6.773 127.752 121.223 -0.406 0.000 2.363 177 L HA 0.250 4.590 4.340 0.001 0.000 0.286 177 L C -0.981 175.707 176.870 -0.304 0.000 1.106 177 L CA -0.168 54.530 54.840 -0.236 0.000 0.859 177 L CB -0.839 41.114 42.059 -0.176 0.000 1.223 177 L HN 0.596 nan 8.230 nan 0.000 0.446 178 F N 4.081 123.957 119.950 -0.122 0.000 2.543 178 F HA 0.253 4.780 4.527 0.001 0.000 0.375 178 F C 1.274 177.052 175.800 -0.036 0.000 1.075 178 F CA 0.991 59.007 58.000 0.027 0.000 1.225 178 F CB 0.882 39.946 39.000 0.107 0.000 1.099 178 F HN 0.757 nan 8.300 nan 0.000 0.561 179 T N -0.103 114.001 114.554 -0.749 0.000 3.028 179 T HA 0.298 4.648 4.350 0.001 0.000 0.250 179 T C 0.227 174.377 174.700 -0.915 0.000 0.979 179 T CA 0.466 62.202 62.100 -0.608 0.000 1.004 179 T CB -0.223 68.471 68.868 -0.290 0.000 1.120 179 T HN 0.653 nan 8.240 nan 0.000 0.482 180 S N -0.291 114.730 115.700 -1.132 0.000 2.565 180 S HA 0.586 5.057 4.470 0.001 0.000 0.269 180 S C 0.335 174.673 174.600 -0.436 0.000 1.153 180 S CA -0.930 56.832 58.200 -0.730 0.000 0.835 180 S CB 0.896 63.940 63.200 -0.261 0.000 1.122 180 S HN -0.051 nan 8.310 nan 0.000 0.462 181 I N 1.442 122.026 120.570 0.024 0.000 2.226 181 I HA -0.097 4.073 4.170 0.001 0.000 0.245 181 I C 2.471 178.632 176.117 0.074 0.000 1.100 181 I CA 1.161 62.578 61.300 0.196 0.000 1.374 181 I CB -1.267 36.861 38.000 0.213 0.000 1.057 181 I HN 0.624 nan 8.210 nan 0.000 0.413 182 V N 1.436 121.366 119.914 0.026 0.000 2.332 182 V HA -0.307 3.814 4.120 0.001 0.000 0.248 182 V C 2.306 178.401 176.094 0.001 0.000 1.055 182 V CA 2.304 64.612 62.300 0.014 0.000 1.038 182 V CB -0.958 30.868 31.823 0.006 0.000 0.651 182 V HN 0.433 nan 8.190 nan 0.000 0.450 183 N N -0.156 118.527 118.700 -0.028 0.000 2.188 183 N HA -0.136 4.604 4.740 0.001 0.000 0.184 183 N C 1.583 177.102 175.510 0.015 0.000 1.018 183 N CA 1.100 54.146 53.050 -0.007 0.000 0.858 183 N CB -0.230 38.239 38.487 -0.029 0.000 0.989 183 N HN 0.351 nan 8.380 nan 0.000 0.426 184 L N 1.090 122.309 121.223 -0.006 0.000 2.046 184 L HA -0.001 4.339 4.340 0.001 0.000 0.208 184 L C 2.052 178.899 176.870 -0.039 0.000 1.077 184 L CA 1.555 56.326 54.840 -0.116 0.000 0.747 184 L CB -0.614 41.446 42.059 0.002 0.000 0.896 184 L HN 0.114 nan 8.230 nan 0.000 0.432 185 R N -0.904 119.607 120.500 0.020 0.000 2.091 185 R HA -0.239 4.102 4.340 0.001 0.000 0.238 185 R C 2.297 178.610 176.300 0.022 0.000 1.136 185 R CA 1.678 57.794 56.100 0.026 0.000 0.959 185 R CB -0.432 29.885 30.300 0.029 0.000 0.856 185 R HN 0.434 nan 8.270 nan 0.000 0.437 186 Q N 0.700 120.511 119.800 0.019 0.000 2.084 186 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 186 Q C 1.903 177.923 176.000 0.032 0.000 0.978 186 Q CA 1.565 57.382 55.803 0.024 0.000 0.844 186 Q CB -0.085 28.667 28.738 0.022 0.000 0.898 186 Q HN 0.138 nan 8.270 nan 0.000 0.426 187 V N 0.201 120.134 119.914 0.033 0.000 2.515 187 V HA -0.173 3.947 4.120 0.001 0.000 0.250 187 V C 1.951 178.083 176.094 0.063 0.000 1.058 187 V CA 1.431 63.763 62.300 0.052 0.000 1.064 187 V CB -0.361 31.499 31.823 0.061 0.000 0.675 187 V HN 0.381 nan 8.190 nan 0.000 0.461 188 L N -0.745 120.512 121.223 0.057 0.000 2.567 188 L HA 0.156 4.497 4.340 0.001 0.000 0.225 188 L C 0.553 177.462 176.870 0.065 0.000 1.119 188 L CA 0.141 55.036 54.840 0.093 0.000 0.871 188 L CB -0.248 41.880 42.059 0.116 0.000 1.036 188 L HN 0.300 nan 8.230 nan 0.000 0.459 189 D N 0.794 121.221 120.400 0.044 0.000 2.772 189 D HA -0.210 4.431 4.640 0.001 0.000 0.233 189 D C -0.111 176.208 176.300 0.031 0.000 1.143 189 D CA 1.004 55.023 54.000 0.032 0.000 0.700 189 D CB -0.977 39.839 40.800 0.027 0.000 1.076 189 D HN 0.362 nan 8.370 nan 0.000 0.430 190 I N 0.000 120.589 120.570 0.032 0.000 2.984 190 I HA 0.000 4.170 4.170 0.001 0.000 0.288 190 I CA 0.000 61.315 61.300 0.025 0.000 1.566 190 I CB 0.000 38.017 38.000 0.029 0.000 1.214 190 I HN 0.000 nan 8.210 nan 0.000 0.494