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 1ydm_1_C DATA FIRST_RESID 4 DATA SEQUENCE QLRKKTLEAL SALSNEDILQ KTERXYKYLF SLPEWQNAGT IAVTISRGLE DATA SEQUENCE IPTRPVIEQA WEEGKQVCIP KCHPDTKKXQ FRTYQTDDQL ETVYAGLLEP DATA SEQUENCE VXEKTKEVNP SQIDLXIVPG VCFDVNGFRV GFGGGYYDRY LSEYEGKTVS DATA SEQUENCE LLLECQLFAH VPRLPHDIPV HKLITEDRII SCF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.936 176.000 -0.107 0.000 1.003 4 Q CA 0.000 55.757 55.803 -0.078 0.000 1.022 4 Q CB 0.000 28.683 28.738 -0.091 0.000 1.108 5 L N 0.982 122.091 121.223 -0.190 0.000 2.072 5 L HA 0.026 4.368 4.340 0.002 0.000 0.205 5 L C 2.452 179.251 176.870 -0.117 0.000 1.079 5 L CA 1.315 55.976 54.840 -0.299 0.000 0.752 5 L CB -0.366 41.379 42.059 -0.523 0.000 0.906 5 L HN 0.149 nan 8.230 nan 0.000 0.436 6 R N 0.639 121.083 120.500 -0.094 0.000 2.091 6 R HA -0.219 4.122 4.340 0.002 0.000 0.238 6 R C 2.372 178.677 176.300 0.008 0.000 1.136 6 R CA 1.682 57.759 56.100 -0.038 0.000 0.959 6 R CB -0.145 30.126 30.300 -0.048 0.000 0.856 6 R HN 0.170 nan 8.270 nan 0.000 0.437 7 K N 0.423 120.823 120.400 0.001 0.000 2.026 7 K HA -0.176 4.146 4.320 0.002 0.000 0.208 7 K C 1.732 178.361 176.600 0.048 0.000 1.048 7 K CA 1.658 57.958 56.287 0.021 0.000 0.929 7 K CB 0.031 32.536 32.500 0.009 0.000 0.713 7 K HN 0.079 nan 8.250 nan 0.000 0.439 8 K N -0.205 120.235 120.400 0.066 0.000 2.063 8 K HA -0.100 4.221 4.320 0.002 0.000 0.208 8 K C 1.910 178.600 176.600 0.149 0.000 1.048 8 K CA 2.002 58.363 56.287 0.124 0.000 0.928 8 K CB -0.121 32.501 32.500 0.203 0.000 0.713 8 K HN 0.210 nan 8.250 nan 0.000 0.442 9 T N 1.529 116.189 114.554 0.177 0.000 3.007 9 T HA -0.084 4.267 4.350 0.002 0.000 0.270 9 T C 1.586 176.341 174.700 0.091 0.000 1.107 9 T CA 0.629 62.822 62.100 0.155 0.000 1.118 9 T CB -0.030 68.945 68.868 0.179 0.000 0.889 9 T HN 0.090 nan 8.240 nan 0.000 0.506 10 L N 1.267 122.535 121.223 0.074 0.000 2.049 10 L HA 0.129 4.470 4.340 0.002 0.000 0.203 10 L C 2.209 179.108 176.870 0.048 0.000 1.074 10 L CA 1.744 56.618 54.840 0.057 0.000 0.749 10 L CB -0.427 41.660 42.059 0.047 0.000 0.907 10 L HN -0.028 nan 8.230 nan 0.000 0.439 11 E N 0.217 120.446 120.200 0.048 0.000 2.077 11 E HA -0.161 4.190 4.350 0.002 0.000 0.193 11 E C 2.215 178.836 176.600 0.034 0.000 0.989 11 E CA 1.538 57.961 56.400 0.038 0.000 0.800 11 E CB -0.573 29.150 29.700 0.039 0.000 0.746 11 E HN 0.615 nan 8.360 nan 0.000 0.452 12 A N 0.628 123.473 122.820 0.041 0.000 1.865 12 A HA -0.172 4.150 4.320 0.002 0.000 0.217 12 A C 2.180 179.775 177.584 0.018 0.000 1.191 12 A CA 1.355 53.406 52.037 0.024 0.000 0.623 12 A CB -0.778 18.234 19.000 0.020 0.000 0.826 12 A HN 0.220 nan 8.150 nan 0.000 0.444 13 L N -0.369 120.871 121.223 0.029 0.000 2.362 13 L HA -0.084 4.257 4.340 0.002 0.000 0.219 13 L C 2.523 179.408 176.870 0.025 0.000 1.134 13 L CA 0.988 55.843 54.840 0.027 0.000 0.807 13 L CB -0.145 41.939 42.059 0.042 0.000 0.927 13 L HN 0.316 nan 8.230 nan 0.000 0.447 14 S N -0.352 115.364 115.700 0.027 0.000 2.425 14 S HA 0.034 4.506 4.470 0.002 0.000 0.225 14 S C 2.187 176.797 174.600 0.017 0.000 1.024 14 S CA 0.788 59.002 58.200 0.024 0.000 0.951 14 S CB 0.068 63.284 63.200 0.026 0.000 0.796 14 S HN 0.455 nan 8.310 nan 0.000 0.498 15 A N 1.280 124.109 122.820 0.015 0.000 2.019 15 A HA 0.119 4.441 4.320 0.002 0.000 0.219 15 A C 0.884 178.471 177.584 0.005 0.000 1.164 15 A CA 0.684 52.727 52.037 0.009 0.000 0.644 15 A CB -0.569 18.436 19.000 0.008 0.000 0.805 15 A HN 0.424 nan 8.150 nan 0.000 0.449 16 L N 1.550 122.775 121.223 0.004 0.000 2.453 16 L HA 0.144 4.486 4.340 0.002 0.000 0.272 16 L C 1.060 177.932 176.870 0.002 0.000 1.182 16 L CA -0.367 54.472 54.840 -0.001 0.000 0.858 16 L CB 0.839 42.895 42.059 -0.005 0.000 1.120 16 L HN 0.443 nan 8.230 nan 0.000 0.474 17 S N 1.302 117.001 115.700 -0.001 0.000 2.614 17 S HA 0.145 4.617 4.470 0.002 0.000 0.265 17 S C 0.726 175.327 174.600 0.003 0.000 1.303 17 S CA -0.672 57.529 58.200 0.002 0.000 1.000 17 S CB 0.854 64.053 63.200 -0.001 0.000 0.935 17 S HN 0.627 nan 8.310 nan 0.000 0.551 18 N N 0.791 119.494 118.700 0.006 0.000 2.309 18 N HA -0.057 4.684 4.740 0.002 0.000 0.182 18 N C 1.535 177.048 175.510 0.005 0.000 1.018 18 N CA 1.204 54.260 53.050 0.009 0.000 0.876 18 N CB -0.246 38.249 38.487 0.013 0.000 0.972 18 N HN 0.884 nan 8.380 nan 0.000 0.434 19 E N 0.594 120.794 120.200 0.001 0.000 2.107 19 E HA -0.155 4.196 4.350 0.002 0.000 0.191 19 E C 0.708 177.301 176.600 -0.011 0.000 0.982 19 E CA 0.935 57.332 56.400 -0.004 0.000 0.809 19 E CB 0.120 29.818 29.700 -0.004 0.000 0.756 19 E HN 0.203 nan 8.360 nan 0.000 0.459 20 D N 0.803 121.195 120.400 -0.013 0.000 2.078 20 D HA -0.172 4.470 4.640 0.002 0.000 0.193 20 D C 2.073 178.356 176.300 -0.029 0.000 0.990 20 D CA 1.253 55.240 54.000 -0.022 0.000 0.827 20 D CB -0.319 40.469 40.800 -0.019 0.000 0.975 20 D HN 0.279 nan 8.370 nan 0.000 0.451 21 I N 0.371 120.928 120.570 -0.022 0.000 2.069 21 I HA -0.294 3.878 4.170 0.002 0.000 0.237 21 I C 2.502 178.599 176.117 -0.034 0.000 1.053 21 I CA 0.749 62.033 61.300 -0.026 0.000 1.311 21 I CB -0.373 37.623 38.000 -0.005 0.000 1.030 21 I HN 0.006 nan 8.210 nan 0.000 0.398 22 L N 0.538 121.754 121.223 -0.012 0.000 2.051 22 L HA -0.314 4.027 4.340 0.002 0.000 0.214 22 L C 2.629 179.483 176.870 -0.026 0.000 1.076 22 L CA 1.973 56.812 54.840 -0.001 0.000 0.758 22 L CB -0.662 41.404 42.059 0.010 0.000 0.890 22 L HN 0.321 nan 8.230 nan 0.000 0.433 23 Q N -0.737 119.041 119.800 -0.037 0.000 1.965 23 Q HA -0.253 4.088 4.340 0.002 0.000 0.200 23 Q C 2.239 178.186 176.000 -0.089 0.000 0.981 23 Q CA 1.970 57.742 55.803 -0.052 0.000 0.834 23 Q CB -0.079 28.634 28.738 -0.042 0.000 0.900 23 Q HN 0.489 nan 8.270 nan 0.000 0.426 24 K N -0.092 120.251 120.400 -0.094 0.000 2.020 24 K HA -0.169 4.152 4.320 0.002 0.000 0.212 24 K C 2.222 178.695 176.600 -0.212 0.000 1.050 24 K CA 2.049 58.262 56.287 -0.124 0.000 0.929 24 K CB -0.510 31.929 32.500 -0.101 0.000 0.714 24 K HN 0.483 nan 8.250 nan 0.000 0.443 25 T N -0.813 113.587 114.554 -0.256 0.000 2.897 25 T HA -0.162 4.189 4.350 0.002 0.000 0.271 25 T C 1.823 176.100 174.700 -0.705 0.000 1.084 25 T CA 1.397 63.181 62.100 -0.527 0.000 1.123 25 T CB -0.069 68.541 68.868 -0.430 0.000 0.865 25 T HN 0.147 nan 8.240 nan 0.000 0.496 26 E N 1.443 121.466 120.200 -0.295 0.000 2.047 26 E HA 0.054 4.405 4.350 0.002 0.000 0.191 26 E C 1.436 177.918 176.600 -0.197 0.000 0.987 26 E CA 0.736 57.060 56.400 -0.128 0.000 0.799 26 E CB -0.004 29.670 29.700 -0.043 0.000 0.752 26 E HN 0.582 nan 8.360 nan 0.000 0.449 30 K N 0.723 120.918 120.400 -0.342 0.000 2.057 30 K HA -0.081 4.240 4.320 0.002 0.000 0.207 30 K C 1.689 178.170 176.600 -0.199 0.000 1.049 30 K CA 2.129 58.295 56.287 -0.202 0.000 0.931 30 K CB -0.630 31.737 32.500 -0.223 0.000 0.714 30 K HN 0.446 nan 8.250 nan 0.000 0.440 31 Y N -0.306 119.858 120.300 -0.226 0.000 2.145 31 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 31 Y C 2.050 177.817 175.900 -0.223 0.000 1.145 31 Y CA 0.835 58.828 58.100 -0.179 0.000 1.148 31 Y CB -0.175 38.179 38.460 -0.176 0.000 0.981 31 Y HN 0.110 nan 8.280 nan 0.000 0.507 32 L N -0.689 120.394 121.223 -0.233 0.000 2.083 32 L HA -0.214 4.127 4.340 0.002 0.000 0.209 32 L C 1.534 178.131 176.870 -0.455 0.000 1.083 32 L CA 1.767 56.379 54.840 -0.381 0.000 0.752 32 L CB -0.819 40.868 42.059 -0.618 0.000 0.899 32 L HN 0.071 nan 8.230 nan 0.000 0.433 33 F N -0.667 118.992 119.950 -0.485 0.000 2.710 33 F HA 0.094 4.622 4.527 0.002 0.000 0.298 33 F C 2.495 178.269 175.800 -0.044 0.000 1.137 33 F CA 0.576 58.237 58.000 -0.566 0.000 1.444 33 F CB -1.419 37.366 39.000 -0.359 0.000 1.111 33 F HN 0.326 nan 8.300 nan 0.000 0.580 34 S N -0.625 115.165 115.700 0.150 0.000 2.575 34 S HA 0.234 4.705 4.470 0.002 0.000 0.215 34 S C 0.383 175.090 174.600 0.180 0.000 0.966 34 S CA -0.182 58.120 58.200 0.170 0.000 0.911 34 S CB -0.653 62.625 63.200 0.130 0.000 0.780 34 S HN 0.136 nan 8.310 nan 0.000 0.514 35 L N 1.407 122.753 121.223 0.206 0.000 2.312 35 L HA 0.387 4.729 4.340 0.002 0.000 0.281 35 L C -1.789 175.230 176.870 0.249 0.000 1.070 35 L CA -2.379 52.582 54.840 0.203 0.000 0.805 35 L CB 0.971 43.139 42.059 0.182 0.000 1.174 35 L HN -0.076 nan 8.230 nan 0.000 0.434 36 P HA -0.208 nan 4.420 nan 0.000 0.216 36 P C 1.208 178.602 177.300 0.156 0.000 1.150 36 P CA 1.177 64.367 63.100 0.151 0.000 0.837 36 P CB 0.145 31.911 31.700 0.110 0.000 0.786 37 E N -1.380 118.923 120.200 0.172 0.000 2.265 37 E HA -0.215 4.136 4.350 0.002 0.000 0.196 37 E C 1.870 178.588 176.600 0.196 0.000 0.996 37 E CA 0.807 57.305 56.400 0.162 0.000 0.832 37 E CB -1.057 28.744 29.700 0.168 0.000 0.756 37 E HN 0.444 nan 8.360 nan 0.000 0.491 38 W N 1.680 123.034 121.300 0.090 0.000 2.580 38 W HA 0.061 4.722 4.660 0.002 0.000 0.287 38 W C 1.862 178.434 176.519 0.088 0.000 1.175 38 W CA 0.857 58.265 57.345 0.105 0.000 1.409 38 W CB 0.009 29.564 29.460 0.157 0.000 1.101 38 W HN 0.080 nan 8.180 nan 0.000 0.558 39 Q N 1.129 121.058 119.800 0.215 0.000 2.181 39 Q HA -0.196 4.146 4.340 0.002 0.000 0.205 39 Q C 1.668 177.644 176.000 -0.040 0.000 0.980 39 Q CA 2.447 58.309 55.803 0.097 0.000 0.862 39 Q CB -0.448 28.393 28.738 0.171 0.000 0.905 39 Q HN 0.450 nan 8.270 nan 0.000 0.429 40 N N -1.022 117.668 118.700 -0.016 0.000 2.405 40 N HA 0.177 4.919 4.740 0.002 0.000 0.175 40 N C -0.313 175.151 175.510 -0.078 0.000 1.051 40 N CA 0.123 53.154 53.050 -0.032 0.000 0.899 40 N CB 0.212 38.706 38.487 0.012 0.000 1.000 40 N HN 0.106 nan 8.380 nan 0.000 0.451 41 A N 0.886 123.633 122.820 -0.121 0.000 2.561 41 A HA 0.237 4.559 4.320 0.002 0.000 0.251 41 A C 1.261 178.728 177.584 -0.195 0.000 1.062 41 A CA 0.309 52.259 52.037 -0.145 0.000 0.761 41 A CB 0.008 18.895 19.000 -0.188 0.000 0.986 41 A HN 0.391 nan 8.150 nan 0.000 0.510 42 G N 0.863 109.595 108.800 -0.113 0.000 3.126 42 G HA2 0.392 4.353 3.960 0.002 0.000 0.224 42 G HA3 0.392 4.353 3.960 0.002 0.000 0.224 42 G C 0.425 175.278 174.900 -0.078 0.000 1.142 42 G CA 0.903 45.944 45.100 -0.099 0.000 0.759 42 G HN 1.050 nan 8.290 nan 0.000 0.550 43 T N 0.024 114.533 114.554 -0.076 0.000 3.295 43 T HA 0.575 4.926 4.350 0.002 0.000 0.331 43 T C -1.644 173.024 174.700 -0.053 0.000 1.142 43 T CA -0.484 61.592 62.100 -0.040 0.000 1.078 43 T CB 1.140 70.009 68.868 0.001 0.000 1.150 43 T HN -0.019 nan 8.240 nan 0.000 0.465 44 I N 3.375 123.914 120.570 -0.052 0.000 2.646 44 I HA 0.777 4.949 4.170 0.002 0.000 0.299 44 I C 0.052 176.139 176.117 -0.051 0.000 1.036 44 I CA -1.143 60.128 61.300 -0.048 0.000 1.074 44 I CB 2.125 40.094 38.000 -0.050 0.000 1.258 44 I HN 0.793 nan 8.210 nan 0.000 0.430 45 A N 5.228 127.972 122.820 -0.127 0.000 2.303 45 A HA 0.846 5.167 4.320 0.002 0.000 0.320 45 A C -0.991 176.541 177.584 -0.086 0.000 1.192 45 A CA -0.500 51.369 52.037 -0.280 0.000 0.821 45 A CB 1.437 19.945 19.000 -0.820 0.000 1.188 45 A HN 0.517 nan 8.150 nan 0.000 0.492 46 V N 1.653 121.615 119.914 0.079 0.000 3.258 46 V HA 0.809 4.931 4.120 0.002 0.000 0.299 46 V C -0.175 176.039 176.094 0.199 0.000 1.376 46 V CA 0.225 62.614 62.300 0.148 0.000 1.063 46 V CB 2.718 34.621 31.823 0.133 0.000 1.103 46 V HN 1.436 nan 8.190 nan 0.000 0.451 47 T N 1.552 116.198 114.554 0.153 0.000 2.950 47 T HA 0.656 5.008 4.350 0.002 0.000 0.288 47 T C -0.549 174.156 174.700 0.009 0.000 1.035 47 T CA -0.728 61.414 62.100 0.069 0.000 1.028 47 T CB 1.453 70.345 68.868 0.040 0.000 1.109 47 T HN 0.504 nan 8.240 nan 0.000 0.514 48 I N 3.848 124.340 120.570 -0.129 0.000 2.363 48 I HA 0.194 4.365 4.170 0.002 0.000 0.292 48 I C 1.303 177.215 176.117 -0.342 0.000 1.075 48 I CA -0.194 60.901 61.300 -0.342 0.000 1.333 48 I CB -0.106 37.610 38.000 -0.473 0.000 1.415 48 I HN 0.922 nan 8.210 nan 0.000 0.502 49 S N 8.125 123.686 115.700 -0.231 0.000 2.589 49 S HA 0.606 5.077 4.470 0.002 0.000 0.265 49 S C 0.128 174.639 174.600 -0.147 0.000 1.342 49 S CA -0.633 57.510 58.200 -0.096 0.000 1.005 49 S CB 1.388 64.651 63.200 0.106 0.000 0.909 49 S HN 0.795 nan 8.310 nan 0.000 0.555 50 R N -0.741 119.716 120.500 -0.071 0.000 2.692 50 R HA 0.621 4.962 4.340 0.002 0.000 0.269 50 R C 0.533 176.834 176.300 0.003 0.000 1.030 50 R CA -0.463 55.605 56.100 -0.053 0.000 0.882 50 R CB 0.226 30.466 30.300 -0.101 0.000 1.250 50 R HN 1.368 nan 8.270 nan 0.000 0.465 51 G N 1.366 110.176 108.800 0.017 0.000 2.629 51 G HA2 -0.369 3.593 3.960 0.002 0.000 0.313 51 G HA3 -0.369 3.593 3.960 0.002 0.000 0.313 51 G C 0.446 175.378 174.900 0.054 0.000 1.217 51 G CA 0.601 45.722 45.100 0.035 0.000 0.994 51 G HN 0.522 nan 8.290 nan 0.000 0.549 52 L N 1.698 122.960 121.223 0.065 0.000 2.592 52 L HA 0.276 4.618 4.340 0.002 0.000 0.227 52 L C 1.230 178.156 176.870 0.093 0.000 1.127 52 L CA -0.030 54.853 54.840 0.072 0.000 0.884 52 L CB -0.172 41.929 42.059 0.070 0.000 1.065 52 L HN 0.461 nan 8.230 nan 0.000 0.457 53 E N 0.848 121.114 120.200 0.109 0.000 2.415 53 E HA -0.017 4.335 4.350 0.002 0.000 0.262 53 E C -0.075 176.594 176.600 0.115 0.000 1.038 53 E CA -0.353 56.133 56.400 0.143 0.000 0.921 53 E CB 1.062 30.836 29.700 0.123 0.000 0.950 53 E HN -0.041 nan 8.360 nan 0.000 0.438 54 I N 5.393 126.034 120.570 0.117 0.000 2.828 54 I HA -0.055 4.117 4.170 0.002 0.000 0.292 54 I C -2.051 174.146 176.117 0.133 0.000 1.206 54 I CA -1.492 59.862 61.300 0.090 0.000 1.420 54 I CB 0.241 38.271 38.000 0.050 0.000 1.368 54 I HN 0.307 nan 8.210 nan 0.000 0.556 55 P HA 0.029 nan 4.420 nan 0.000 0.266 55 P C 0.076 177.533 177.300 0.260 0.000 1.215 55 P CA -0.012 63.218 63.100 0.218 0.000 0.763 55 P CB 0.177 31.994 31.700 0.196 0.000 0.806 56 T N 0.352 115.074 114.554 0.281 0.000 3.105 56 T HA 0.116 4.467 4.350 0.002 0.000 0.253 56 T C 1.551 176.294 174.700 0.072 0.000 1.047 56 T CA -0.217 62.011 62.100 0.214 0.000 0.944 56 T CB -0.190 68.823 68.868 0.242 0.000 1.016 56 T HN 0.199 nan 8.240 nan 0.000 0.544 57 R N 2.203 122.611 120.500 -0.153 0.000 2.070 57 R HA 0.040 4.381 4.340 0.002 0.000 0.233 57 R C -0.903 175.150 176.300 -0.411 0.000 1.137 57 R CA 1.545 57.240 56.100 -0.674 0.000 0.945 57 R CB -1.249 28.548 30.300 -0.837 0.000 0.845 57 R HN 0.311 nan 8.270 nan 0.000 0.430 58 P HA -0.121 nan 4.420 nan 0.000 0.219 58 P C 1.023 178.129 177.300 -0.323 0.000 1.146 58 P CA 0.957 63.797 63.100 -0.434 0.000 0.808 58 P CB 0.081 31.335 31.700 -0.744 0.000 0.779 59 V N -0.567 119.182 119.914 -0.276 0.000 2.427 59 V HA -0.200 3.921 4.120 0.002 0.000 0.248 59 V C 2.262 178.344 176.094 -0.021 0.000 1.051 59 V CA 1.526 63.807 62.300 -0.030 0.000 1.048 59 V CB -0.862 30.982 31.823 0.036 0.000 0.666 59 V HN 0.091 nan 8.190 nan 0.000 0.456 60 I N -0.307 120.138 120.570 -0.207 0.000 2.286 60 I HA -0.151 4.020 4.170 0.002 0.000 0.245 60 I C 2.570 178.251 176.117 -0.726 0.000 1.104 60 I CA 1.268 62.258 61.300 -0.517 0.000 1.397 60 I CB -0.468 37.209 38.000 -0.537 0.000 1.072 60 I HN 0.398 nan 8.210 nan 0.000 0.417 61 E N 0.644 120.581 120.200 -0.439 0.000 2.038 61 E HA -0.273 4.079 4.350 0.002 0.000 0.195 61 E C 2.152 178.658 176.600 -0.157 0.000 1.000 61 E CA 1.033 57.291 56.400 -0.237 0.000 0.803 61 E CB -0.299 29.310 29.700 -0.152 0.000 0.750 61 E HN 0.437 nan 8.360 nan 0.000 0.448 62 Q N 0.418 120.115 119.800 -0.173 0.000 2.152 62 Q HA -0.185 4.157 4.340 0.002 0.000 0.206 62 Q C 2.103 178.072 176.000 -0.053 0.000 0.985 62 Q CA 1.472 57.160 55.803 -0.193 0.000 0.863 62 Q CB -0.314 28.115 28.738 -0.515 0.000 0.904 62 Q HN 0.265 nan 8.270 nan 0.000 0.422 63 A N 0.568 123.371 122.820 -0.028 0.000 1.829 63 A HA -0.203 4.119 4.320 0.002 0.000 0.216 63 A C 1.746 179.313 177.584 -0.029 0.000 1.207 63 A CA 1.569 53.551 52.037 -0.091 0.000 0.622 63 A CB -1.442 17.423 19.000 -0.226 0.000 0.846 63 A HN 0.500 nan 8.150 nan 0.000 0.447 64 W N 0.017 121.290 121.300 -0.045 0.000 2.313 64 W HA -0.195 4.466 4.660 0.002 0.000 0.293 64 W C 2.114 178.592 176.519 -0.068 0.000 1.216 64 W CA 1.293 58.597 57.345 -0.068 0.000 1.223 64 W CB -1.167 28.245 29.460 -0.079 0.000 1.138 64 W HN 0.679 nan 8.180 nan 0.000 0.535 65 E N 0.245 120.531 120.200 0.143 0.000 2.265 65 E HA -0.187 4.165 4.350 0.002 0.000 0.196 65 E C 1.031 177.641 176.600 0.016 0.000 0.996 65 E CA 1.179 57.611 56.400 0.054 0.000 0.832 65 E CB -0.072 29.626 29.700 -0.003 0.000 0.756 65 E HN 0.290 nan 8.360 nan 0.000 0.491 66 E N -1.206 118.995 120.200 0.002 0.000 2.499 66 E HA 0.155 4.507 4.350 0.002 0.000 0.199 66 E C 0.333 176.917 176.600 -0.028 0.000 1.016 66 E CA 0.229 56.612 56.400 -0.028 0.000 0.933 66 E CB 0.979 30.642 29.700 -0.063 0.000 1.050 66 E HN 0.356 nan 8.360 nan 0.000 0.462 67 G N 2.403 111.212 108.800 0.015 0.000 2.249 67 G HA2 -0.338 3.624 3.960 0.002 0.000 0.273 67 G HA3 -0.338 3.624 3.960 0.002 0.000 0.273 67 G C -0.030 174.873 174.900 0.004 0.000 1.036 67 G CA 0.494 45.604 45.100 0.017 0.000 0.824 67 G HN 0.153 nan 8.290 nan 0.000 0.504 68 K N -0.175 120.223 120.400 -0.003 0.000 2.098 68 K HA 0.450 4.771 4.320 0.002 0.000 0.258 68 K C 0.518 177.151 176.600 0.055 0.000 0.973 68 K CA -0.845 55.413 56.287 -0.049 0.000 0.898 68 K CB 0.801 33.178 32.500 -0.205 0.000 1.057 68 K HN 0.084 nan 8.250 nan 0.000 0.447 69 Q N 1.039 120.860 119.800 0.035 0.000 2.368 69 Q HA 0.284 4.626 4.340 0.002 0.000 0.237 69 Q C -0.608 175.461 176.000 0.116 0.000 0.987 69 Q CA -0.141 55.723 55.803 0.101 0.000 0.896 69 Q CB 1.480 30.256 28.738 0.063 0.000 1.241 69 Q HN 0.282 nan 8.270 nan 0.000 0.485 70 V N 1.528 121.576 119.914 0.222 0.000 2.612 70 V HA 0.376 4.498 4.120 0.002 0.000 0.301 70 V C -0.578 175.685 176.094 0.281 0.000 1.059 70 V CA -0.939 61.486 62.300 0.208 0.000 0.886 70 V CB 1.762 33.703 31.823 0.197 0.000 1.007 70 V HN 0.973 nan 8.190 nan 0.000 0.426 71 C N 5.103 124.528 119.300 0.208 0.000 2.482 71 C HA 0.889 5.350 4.460 0.002 0.000 0.317 71 C C -0.177 174.982 174.990 0.282 0.000 1.197 71 C CA -0.966 58.202 59.018 0.250 0.000 1.432 71 C CB 0.282 28.139 27.740 0.195 0.000 2.062 71 C HN 0.918 nan 8.230 nan 0.000 0.471 72 I N 0.493 121.214 120.570 0.252 0.000 2.924 72 I HA 0.780 4.952 4.170 0.002 0.000 0.316 72 I C -2.421 173.730 176.117 0.057 0.000 1.014 72 I CA -2.477 58.930 61.300 0.179 0.000 1.106 72 I CB 1.529 39.503 38.000 -0.045 0.000 1.311 72 I HN 0.416 nan 8.210 nan 0.000 0.502 73 P HA 0.243 nan 4.420 nan 0.000 0.285 73 P C -1.334 175.618 177.300 -0.580 0.000 1.259 73 P CA -0.466 62.115 63.100 -0.865 0.000 0.794 73 P CB 1.458 32.530 31.700 -1.048 0.000 0.940 74 K N 2.919 122.963 120.400 -0.593 0.000 2.473 74 K HA 0.342 4.663 4.320 0.002 0.000 0.246 74 K C -1.017 175.228 176.600 -0.591 0.000 1.011 74 K CA -0.377 55.625 56.287 -0.475 0.000 0.984 74 K CB -0.320 31.970 32.500 -0.351 0.000 1.250 74 K HN 0.413 nan 8.250 nan 0.000 0.454 75 C N 3.377 122.310 119.300 -0.612 0.000 2.536 75 C HA 0.307 4.768 4.460 0.002 0.000 0.396 75 C C 0.001 174.702 174.990 -0.482 0.000 1.279 75 C CA -0.689 57.918 59.018 -0.685 0.000 2.148 75 C CB -0.137 26.950 27.740 -1.088 0.000 2.584 75 C HN 0.675 nan 8.230 nan 0.000 0.579 76 H N 4.397 123.427 119.070 -0.065 0.000 2.690 76 H HA 0.167 4.724 4.556 0.002 0.000 0.289 76 H C -1.501 173.922 175.328 0.158 0.000 1.089 76 H CA -1.377 54.699 56.048 0.047 0.000 1.299 76 H CB 0.936 30.743 29.762 0.074 0.000 1.405 76 H HN 0.553 nan 8.280 nan 0.000 0.463 77 P HA -0.106 nan 4.420 nan 0.000 0.234 77 P C 0.066 177.455 177.300 0.147 0.000 1.167 77 P CA 0.547 63.752 63.100 0.175 0.000 0.763 77 P CB 0.612 32.360 31.700 0.081 0.000 0.835 78 D N 0.638 121.131 120.400 0.155 0.000 2.087 78 D HA -0.086 4.556 4.640 0.002 0.000 0.218 78 D C 1.575 177.911 176.300 0.060 0.000 0.982 78 D CA 1.672 55.723 54.000 0.085 0.000 0.900 78 D CB -1.098 39.736 40.800 0.056 0.000 1.072 78 D HN 0.239 nan 8.370 nan 0.000 0.459 79 T N -2.130 112.458 114.554 0.057 0.000 2.906 79 T HA 0.389 4.740 4.350 0.002 0.000 0.283 79 T C 0.513 175.199 174.700 -0.023 0.000 1.098 79 T CA -0.784 61.316 62.100 0.001 0.000 0.960 79 T CB 0.564 69.420 68.868 -0.020 0.000 1.776 79 T HN -0.134 nan 8.240 nan 0.000 0.594 80 K N 0.025 120.362 120.400 -0.106 0.000 2.504 80 K HA 0.253 4.575 4.320 0.002 0.000 0.199 80 K C 0.433 177.040 176.600 0.011 0.000 1.028 80 K CA -0.265 55.859 56.287 -0.272 0.000 1.164 80 K CB 0.097 32.455 32.500 -0.237 0.000 0.877 80 K HN 0.239 nan 8.250 nan 0.000 0.508 84 F N 1.809 121.721 119.950 -0.064 0.000 2.410 84 F HA 0.507 5.035 4.527 0.002 0.000 0.348 84 F C 0.571 176.358 175.800 -0.021 0.000 1.106 84 F CA -0.292 57.652 58.000 -0.092 0.000 1.163 84 F CB 0.943 39.875 39.000 -0.114 0.000 1.129 84 F HN 0.261 nan 8.300 nan 0.000 0.516 85 R N 1.102 121.675 120.500 0.121 0.000 2.637 85 R HA 0.280 4.621 4.340 0.002 0.000 0.291 85 R C -0.223 176.167 176.300 0.151 0.000 0.963 85 R CA -0.839 55.321 56.100 0.101 0.000 0.901 85 R CB 1.647 31.963 30.300 0.028 0.000 1.160 85 R HN 0.596 nan 8.270 nan 0.000 0.457 86 T N 1.592 116.236 114.554 0.150 0.000 2.934 86 T HA -0.037 4.314 4.350 0.002 0.000 0.306 86 T C -0.767 174.091 174.700 0.263 0.000 1.042 86 T CA 0.321 62.532 62.100 0.185 0.000 1.145 86 T CB -0.013 68.935 68.868 0.133 0.000 0.982 86 T HN 0.347 nan 8.240 nan 0.000 0.544 87 Y N 5.347 125.742 120.300 0.158 0.000 2.464 87 Y HA 0.360 4.912 4.550 0.002 0.000 0.326 87 Y C 0.085 176.106 175.900 0.201 0.000 0.969 87 Y CA -1.523 56.691 58.100 0.190 0.000 1.270 87 Y CB 0.359 38.975 38.460 0.260 0.000 1.103 87 Y HN 0.704 nan 8.280 nan 0.000 0.491 88 Q N 3.380 123.207 119.800 0.045 0.000 2.274 88 Q HA 0.113 4.454 4.340 0.002 0.000 0.280 88 Q C 0.380 175.968 176.000 -0.687 0.000 1.047 88 Q CA 0.372 56.034 55.803 -0.235 0.000 0.907 88 Q CB 0.336 28.987 28.738 -0.146 0.000 1.171 88 Q HN 0.644 nan 8.270 nan 0.000 0.381 89 T N 2.989 116.866 114.554 -1.129 0.000 2.723 89 T HA -0.136 4.215 4.350 0.002 0.000 0.260 89 T C -0.271 173.733 174.700 -1.160 0.000 1.019 89 T CA 0.716 61.602 62.100 -2.024 0.000 1.155 89 T CB -0.097 67.895 68.868 -1.460 0.000 1.024 89 T HN 0.507 nan 8.240 nan 0.000 0.491 90 D N 1.640 121.373 120.400 -1.112 0.000 2.549 90 D HA 0.332 4.973 4.640 0.002 0.000 0.251 90 D C 0.202 176.407 176.300 -0.157 0.000 1.153 90 D CA -0.721 53.039 54.000 -0.400 0.000 0.861 90 D CB 1.289 41.987 40.800 -0.170 0.000 1.207 90 D HN 0.318 nan 8.370 nan 0.000 0.543 91 D N 1.694 122.026 120.400 -0.114 0.000 2.310 91 D HA -0.079 4.563 4.640 0.002 0.000 0.212 91 D C 0.768 177.084 176.300 0.026 0.000 0.965 91 D CA 0.920 54.898 54.000 -0.036 0.000 0.879 91 D CB 0.327 41.101 40.800 -0.044 0.000 0.921 91 D HN 0.312 nan 8.370 nan 0.000 0.510 92 Q N -0.127 119.703 119.800 0.049 0.000 2.212 92 Q HA 0.196 4.537 4.340 0.002 0.000 0.213 92 Q C 1.162 177.259 176.000 0.161 0.000 0.874 92 Q CA -0.154 55.702 55.803 0.089 0.000 0.965 92 Q CB 0.260 29.046 28.738 0.080 0.000 1.074 92 Q HN 0.224 nan 8.270 nan 0.000 0.473 93 L N 0.519 121.861 121.223 0.198 0.000 2.012 93 L HA -0.241 4.100 4.340 0.002 0.000 0.210 93 L C 2.034 179.050 176.870 0.243 0.000 1.073 93 L CA 2.167 57.186 54.840 0.300 0.000 0.748 93 L CB -0.274 41.963 42.059 0.296 0.000 0.891 93 L HN 0.351 nan 8.230 nan 0.000 0.431 94 E N -1.122 119.160 120.200 0.137 0.000 2.049 94 E HA -0.262 4.090 4.350 0.002 0.000 0.198 94 E C 1.934 178.620 176.600 0.143 0.000 1.007 94 E CA 2.407 58.872 56.400 0.108 0.000 0.809 94 E CB -0.397 29.341 29.700 0.063 0.000 0.749 94 E HN 0.549 nan 8.360 nan 0.000 0.450 95 T N -0.125 114.502 114.554 0.122 0.000 2.803 95 T HA -0.137 4.214 4.350 0.002 0.000 0.269 95 T C 1.815 176.586 174.700 0.119 0.000 1.052 95 T CA 1.307 63.468 62.100 0.102 0.000 1.136 95 T CB -0.188 68.729 68.868 0.082 0.000 0.864 95 T HN 0.039 nan 8.240 nan 0.000 0.467 96 V N -0.324 119.696 119.914 0.176 0.000 2.379 96 V HA -0.069 4.052 4.120 0.002 0.000 0.245 96 V C 1.769 177.941 176.094 0.131 0.000 1.044 96 V CA 1.252 63.648 62.300 0.159 0.000 1.036 96 V CB -0.617 31.349 31.823 0.238 0.000 0.664 96 V HN 0.525 nan 8.190 nan 0.000 0.453 97 Y N -0.174 120.159 120.300 0.056 0.000 2.578 97 Y HA 0.202 4.754 4.550 0.002 0.000 0.297 97 Y C 1.981 177.897 175.900 0.027 0.000 1.176 97 Y CA 0.476 58.599 58.100 0.038 0.000 1.315 97 Y CB 0.006 38.493 38.460 0.045 0.000 1.031 97 Y HN 0.237 nan 8.280 nan 0.000 0.524 98 A N -1.071 121.830 122.820 0.136 0.000 2.431 98 A HA 0.463 4.785 4.320 0.002 0.000 0.239 98 A C 1.775 179.382 177.584 0.038 0.000 1.230 98 A CA 0.511 52.598 52.037 0.083 0.000 0.928 98 A CB -0.357 18.692 19.000 0.081 0.000 1.006 98 A HN 0.427 nan 8.150 nan 0.000 0.520 99 G N -0.524 108.285 108.800 0.015 0.000 2.143 99 G HA2 -0.225 3.737 3.960 0.002 0.000 0.248 99 G HA3 -0.225 3.737 3.960 0.002 0.000 0.248 99 G C 0.458 175.359 174.900 0.001 0.000 0.991 99 G CA 0.522 45.617 45.100 -0.009 0.000 0.689 99 G HN 0.600 nan 8.290 nan 0.000 0.522 100 L N -1.098 120.136 121.223 0.018 0.000 2.857 100 L HA 0.667 5.009 4.340 0.002 0.000 0.249 100 L C 0.142 177.025 176.870 0.022 0.000 1.172 100 L CA -0.234 54.618 54.840 0.020 0.000 0.980 100 L CB 0.695 42.771 42.059 0.028 0.000 1.299 100 L HN 0.208 nan 8.230 nan 0.000 0.535 101 L N 0.173 121.407 121.223 0.019 0.000 2.847 101 L HA 0.306 4.647 4.340 0.002 0.000 0.261 101 L C -1.083 175.790 176.870 0.005 0.000 0.926 101 L CA -0.201 54.652 54.840 0.023 0.000 1.010 101 L CB 1.894 43.984 42.059 0.053 0.000 1.538 101 L HN -0.004 nan 8.230 nan 0.000 0.465 102 E N 5.942 126.133 120.200 -0.015 0.000 2.229 102 E HA 0.393 4.744 4.350 0.002 0.000 0.283 102 E C -2.205 174.370 176.600 -0.043 0.000 1.030 102 E CA -1.703 54.667 56.400 -0.051 0.000 0.836 102 E CB 0.802 30.464 29.700 -0.063 0.000 1.068 102 E HN 0.383 nan 8.360 nan 0.000 0.401 103 P HA -0.053 nan 4.420 nan 0.000 0.266 103 P C -0.118 177.122 177.300 -0.100 0.000 1.215 103 P CA 0.151 63.170 63.100 -0.134 0.000 0.763 103 P CB 0.739 32.107 31.700 -0.552 0.000 0.806 107 K N -0.912 119.508 120.400 0.033 0.000 2.504 107 K HA 0.048 4.369 4.320 0.002 0.000 0.195 107 K C 0.579 177.195 176.600 0.027 0.000 1.036 107 K CA 0.588 56.888 56.287 0.023 0.000 0.984 107 K CB -0.048 32.455 32.500 0.005 0.000 0.788 107 K HN -0.092 nan 8.250 nan 0.000 0.488 108 T N 1.633 116.205 114.554 0.030 0.000 2.874 108 T HA 0.145 4.496 4.350 0.002 0.000 0.281 108 T C -0.650 174.074 174.700 0.040 0.000 0.994 108 T CA -0.750 61.369 62.100 0.032 0.000 1.015 108 T CB 0.859 69.742 68.868 0.026 0.000 1.028 108 T HN 0.368 nan 8.240 nan 0.000 0.523 109 K N 1.497 121.921 120.400 0.041 0.000 5.393 109 K HA -0.166 4.155 4.320 0.002 0.000 0.381 109 K C -0.744 175.892 176.600 0.061 0.000 1.015 109 K CA 0.080 56.396 56.287 0.048 0.000 1.190 109 K CB -0.625 31.901 32.500 0.042 0.000 1.752 109 K HN 0.617 nan 8.250 nan 0.000 0.409 110 E N 0.745 120.987 120.200 0.069 0.000 2.422 110 E HA 0.079 4.431 4.350 0.002 0.000 0.260 110 E C -0.072 176.592 176.600 0.107 0.000 1.108 110 E CA -0.175 56.278 56.400 0.090 0.000 0.943 110 E CB 0.693 30.453 29.700 0.099 0.000 0.961 110 E HN 0.296 nan 8.360 nan 0.000 0.443 111 V N 3.405 123.402 119.914 0.138 0.000 2.368 111 V HA 0.114 4.235 4.120 0.002 0.000 0.266 111 V C 0.371 176.574 176.094 0.182 0.000 1.045 111 V CA -0.466 61.922 62.300 0.147 0.000 0.899 111 V CB -0.013 31.904 31.823 0.156 0.000 1.006 111 V HN 0.540 nan 8.190 nan 0.000 0.470 112 N N 6.049 124.838 118.700 0.148 0.000 2.479 112 N HA 0.105 4.846 4.740 0.002 0.000 0.257 112 N C -1.691 173.936 175.510 0.196 0.000 1.232 112 N CA -1.145 51.999 53.050 0.157 0.000 0.920 112 N CB 1.055 39.606 38.487 0.107 0.000 1.105 112 N HN 0.345 nan 8.380 nan 0.000 0.444 113 P HA -0.219 nan 4.420 nan 0.000 0.216 113 P C 1.246 178.724 177.300 0.297 0.000 1.150 113 P CA 1.365 64.665 63.100 0.333 0.000 0.843 113 P CB 0.148 31.983 31.700 0.225 0.000 0.787 114 S N -0.626 115.169 115.700 0.158 0.000 2.402 114 S HA -0.198 4.274 4.470 0.002 0.000 0.229 114 S C 1.654 176.313 174.600 0.099 0.000 1.021 114 S CA 0.906 59.163 58.200 0.096 0.000 0.974 114 S CB -1.267 61.966 63.200 0.054 0.000 0.800 114 S HN 0.313 nan 8.310 nan 0.000 0.484 115 Q N 0.662 120.526 119.800 0.108 0.000 2.373 115 Q HA 0.361 4.703 4.340 0.002 0.000 0.206 115 Q C -0.393 175.660 176.000 0.088 0.000 0.942 115 Q CA 0.228 56.082 55.803 0.084 0.000 0.953 115 Q CB -0.275 28.509 28.738 0.077 0.000 1.022 115 Q HN 0.611 nan 8.270 nan 0.000 0.502 116 I N 1.288 121.938 120.570 0.133 0.000 2.405 116 I HA 0.108 4.279 4.170 0.002 0.000 0.280 116 I C 0.216 176.436 176.117 0.173 0.000 1.027 116 I CA -0.549 60.819 61.300 0.114 0.000 1.161 116 I CB 1.280 39.316 38.000 0.060 0.000 1.300 116 I HN -0.011 nan 8.210 nan 0.000 0.463 117 D N 4.715 125.172 120.400 0.095 0.000 2.087 117 D HA -0.049 4.593 4.640 0.002 0.000 0.218 117 D C 0.954 177.350 176.300 0.160 0.000 0.982 117 D CA 1.358 55.417 54.000 0.098 0.000 0.900 117 D CB 0.251 41.071 40.800 0.035 0.000 1.072 117 D HN 0.289 nan 8.370 nan 0.000 0.459 121 V N 7.859 127.816 119.914 0.071 0.000 2.370 121 V HA 0.626 4.748 4.120 0.002 0.000 0.283 121 V C -2.073 174.065 176.094 0.073 0.000 1.023 121 V CA -1.364 60.979 62.300 0.072 0.000 0.857 121 V CB 1.666 33.543 31.823 0.092 0.000 0.985 121 V HN 0.509 nan 8.190 nan 0.000 0.443 122 P HA 0.651 nan 4.420 nan 0.000 0.284 122 P C -0.307 177.148 177.300 0.258 0.000 1.258 122 P CA -0.191 63.023 63.100 0.191 0.000 0.824 122 P CB 2.424 34.234 31.700 0.183 0.000 1.038 123 G N -0.213 108.796 108.800 0.350 0.000 2.646 123 G HA2 0.385 4.346 3.960 0.002 0.000 0.291 123 G HA3 0.385 4.346 3.960 0.002 0.000 0.291 123 G C 0.096 174.895 174.900 -0.169 0.000 1.445 123 G CA -0.568 44.424 45.100 -0.180 0.000 0.814 123 G HN 0.201 nan 8.290 nan 0.000 0.495 124 V N -0.748 118.832 119.914 -0.556 0.000 2.492 124 V HA 0.155 4.276 4.120 0.002 0.000 0.241 124 V C 0.780 176.856 176.094 -0.031 0.000 1.041 124 V CA 0.820 62.968 62.300 -0.253 0.000 1.057 124 V CB 0.006 31.630 31.823 -0.331 0.000 0.711 124 V HN 0.682 nan 8.190 nan 0.000 0.468 125 C N -0.392 118.795 119.300 -0.189 0.000 2.634 125 C HA 0.772 5.233 4.460 0.002 0.000 0.313 125 C C -0.862 173.997 174.990 -0.218 0.000 1.198 125 C CA -0.923 58.113 59.018 0.030 0.000 1.605 125 C CB 1.133 28.872 27.740 -0.001 0.000 2.196 125 C HN 0.343 nan 8.230 nan 0.000 0.486 126 F N 1.598 121.633 119.950 0.142 0.000 2.601 126 F HA 0.476 5.004 4.527 0.002 0.000 0.309 126 F C -0.250 175.641 175.800 0.152 0.000 1.089 126 F CA -0.601 57.455 58.000 0.094 0.000 0.940 126 F CB 1.520 40.539 39.000 0.032 0.000 1.273 126 F HN 0.615 nan 8.300 nan 0.000 0.450 127 D N 0.010 120.584 120.400 0.290 0.000 2.228 127 D HA 0.323 4.964 4.640 0.002 0.000 0.247 127 D C 0.846 177.287 176.300 0.234 0.000 0.995 127 D CA -0.777 53.371 54.000 0.247 0.000 0.903 127 D CB 1.437 42.318 40.800 0.135 0.000 1.205 127 D HN 0.383 nan 8.370 nan 0.000 0.459 128 V N -0.802 119.235 119.914 0.204 0.000 3.099 128 V HA -0.203 3.918 4.120 0.002 0.000 0.269 128 V C 0.621 176.818 176.094 0.170 0.000 1.150 128 V CA 1.383 63.776 62.300 0.155 0.000 1.165 128 V CB -1.346 30.553 31.823 0.126 0.000 0.756 128 V HN 0.420 nan 8.190 nan 0.000 0.527 129 N N 0.914 119.755 118.700 0.234 0.000 2.336 129 N HA 0.384 5.125 4.740 0.002 0.000 0.189 129 N C 1.369 176.962 175.510 0.138 0.000 1.113 129 N CA 0.872 54.073 53.050 0.252 0.000 0.858 129 N CB 0.648 39.394 38.487 0.430 0.000 0.970 129 N HN 0.731 nan 8.380 nan 0.000 0.471 130 G N -0.564 108.306 108.800 0.118 0.000 2.143 130 G HA2 -0.271 3.690 3.960 0.002 0.000 0.249 130 G HA3 -0.271 3.690 3.960 0.002 0.000 0.249 130 G C -0.192 174.647 174.900 -0.102 0.000 0.981 130 G CA -0.315 44.795 45.100 0.018 0.000 0.665 130 G HN 0.223 nan 8.290 nan 0.000 0.528 131 F N 0.866 120.847 119.950 0.051 0.000 2.399 131 F HA 0.788 5.316 4.527 0.002 0.000 0.328 131 F C 1.001 176.713 175.800 -0.148 0.000 1.084 131 F CA -0.324 57.646 58.000 -0.049 0.000 1.053 131 F CB 1.279 40.210 39.000 -0.115 0.000 1.209 131 F HN 0.380 nan 8.300 nan 0.000 0.502 132 R N 0.401 120.849 120.500 -0.087 0.000 2.774 132 R HA 0.781 5.122 4.340 0.002 0.000 0.272 132 R C -2.394 173.681 176.300 -0.375 0.000 1.000 132 R CA -0.923 54.878 56.100 -0.499 0.000 0.906 132 R CB 1.466 31.061 30.300 -1.175 0.000 1.227 132 R HN 0.367 nan 8.270 nan 0.000 0.468 133 V N 2.465 122.107 119.914 -0.454 0.000 2.318 133 V HA 0.347 4.468 4.120 0.002 0.000 0.271 133 V C 1.085 176.917 176.094 -0.437 0.000 1.030 133 V CA -0.019 62.082 62.300 -0.332 0.000 0.844 133 V CB 0.624 32.287 31.823 -0.268 0.000 1.015 133 V HN 0.925 nan 8.190 nan 0.000 0.460 134 G N 2.655 111.249 108.800 -0.344 0.000 2.466 134 G HA2 0.159 4.121 3.960 0.002 0.000 0.279 134 G HA3 0.159 4.121 3.960 0.002 0.000 0.279 134 G C 0.278 174.885 174.900 -0.489 0.000 1.410 134 G CA 0.017 44.884 45.100 -0.390 0.000 1.065 134 G HN 0.558 nan 8.290 nan 0.000 0.547 135 F N 0.356 120.311 119.950 0.007 0.000 2.714 135 F HA 0.415 4.943 4.527 0.002 0.000 0.294 135 F C 1.537 177.363 175.800 0.044 0.000 1.120 135 F CA 0.828 58.846 58.000 0.029 0.000 1.398 135 F CB 0.202 39.235 39.000 0.055 0.000 1.120 135 F HN 0.863 nan 8.300 nan 0.000 0.589 136 G N -1.170 107.738 108.800 0.180 0.000 2.392 136 G HA2 0.358 4.319 3.960 0.002 0.000 0.677 136 G HA3 0.358 4.319 3.960 0.002 0.000 0.677 136 G C 0.491 175.470 174.900 0.131 0.000 1.334 136 G CA -0.544 44.623 45.100 0.113 0.000 0.961 136 G HN 0.775 nan 8.290 nan 0.000 0.616 137 G N -0.865 107.947 108.800 0.019 0.000 2.196 137 G HA2 0.249 4.210 3.960 0.002 0.000 0.268 137 G HA3 0.249 4.210 3.960 0.002 0.000 0.268 137 G C 2.239 177.001 174.900 -0.231 0.000 0.975 137 G CA 1.383 46.399 45.100 -0.140 0.000 0.648 137 G HN 2.898 nan 8.290 nan 0.000 0.538 138 G N -0.669 108.123 108.800 -0.014 0.000 2.293 138 G HA2 -0.233 3.728 3.960 0.002 0.000 0.271 138 G HA3 -0.233 3.728 3.960 0.002 0.000 0.271 138 G C 0.682 175.601 174.900 0.032 0.000 0.857 138 G CA 1.239 46.369 45.100 0.049 0.000 1.221 138 G HN 0.793 nan 8.290 nan 0.000 0.445 139 Y N -1.102 119.302 120.300 0.173 0.000 2.263 139 Y HA 0.004 4.555 4.550 0.002 0.000 0.292 139 Y C 2.592 178.513 175.900 0.035 0.000 1.130 139 Y CA 1.836 59.969 58.100 0.054 0.000 1.179 139 Y CB -0.258 38.162 38.460 -0.068 0.000 0.998 139 Y HN 0.543 nan 8.280 nan 0.000 0.532 140 Y N -0.426 120.044 120.300 0.283 0.000 2.337 140 Y HA -0.174 4.377 4.550 0.002 0.000 0.293 140 Y C 2.031 178.066 175.900 0.224 0.000 1.123 140 Y CA 0.774 59.030 58.100 0.260 0.000 1.201 140 Y CB -0.312 38.274 38.460 0.210 0.000 1.011 140 Y HN 0.046 nan 8.280 nan 0.000 0.545 141 D N 0.104 120.687 120.400 0.305 0.000 2.116 141 D HA -0.197 4.445 4.640 0.002 0.000 0.193 141 D C 2.163 178.571 176.300 0.180 0.000 0.998 141 D CA 1.380 55.502 54.000 0.203 0.000 0.836 141 D CB -0.125 40.751 40.800 0.127 0.000 0.951 141 D HN 0.088 nan 8.370 nan 0.000 0.449 142 R N -0.914 119.676 120.500 0.151 0.000 2.127 142 R HA -0.010 4.331 4.340 0.002 0.000 0.217 142 R C 2.056 178.439 176.300 0.138 0.000 1.074 142 R CA 0.656 56.820 56.100 0.107 0.000 0.991 142 R CB -0.782 29.549 30.300 0.052 0.000 0.895 142 R HN 0.251 nan 8.270 nan 0.000 0.450 143 Y N 0.229 120.594 120.300 0.108 0.000 2.163 143 Y HA -0.096 4.455 4.550 0.002 0.000 0.288 143 Y C 1.624 177.632 175.900 0.180 0.000 1.136 143 Y CA 1.751 59.924 58.100 0.122 0.000 1.147 143 Y CB -0.055 38.447 38.460 0.070 0.000 0.987 143 Y HN -0.012 nan 8.280 nan 0.000 0.509 144 L N -1.020 120.427 121.223 0.373 0.000 2.127 144 L HA -0.242 4.100 4.340 0.002 0.000 0.211 144 L C 2.649 179.653 176.870 0.224 0.000 1.089 144 L CA 1.629 56.668 54.840 0.331 0.000 0.757 144 L CB -0.704 41.521 42.059 0.275 0.000 0.899 144 L HN 0.208 nan 8.230 nan 0.000 0.434 145 S N -0.624 115.181 115.700 0.175 0.000 2.481 145 S HA -0.160 4.311 4.470 0.002 0.000 0.231 145 S C 1.664 176.321 174.600 0.096 0.000 0.996 145 S CA 1.106 59.400 58.200 0.157 0.000 0.942 145 S CB 0.056 63.381 63.200 0.209 0.000 0.768 145 S HN 0.354 nan 8.310 nan 0.000 0.520 146 E N -0.676 119.543 120.200 0.031 0.000 2.498 146 E HA 0.243 4.594 4.350 0.002 0.000 0.203 146 E C -0.663 175.925 176.600 -0.019 0.000 1.013 146 E CA -0.261 56.120 56.400 -0.031 0.000 0.927 146 E CB 0.239 29.871 29.700 -0.113 0.000 1.012 146 E HN 0.554 nan 8.360 nan 0.000 0.482 147 Y N 0.676 120.912 120.300 -0.107 0.000 2.320 147 Y HA 0.271 4.823 4.550 0.003 0.000 0.334 147 Y C 0.789 176.709 175.900 0.034 0.000 1.055 147 Y CA -0.377 57.701 58.100 -0.037 0.000 1.143 147 Y CB 1.184 39.689 38.460 0.075 0.000 1.193 147 Y HN -0.116 nan 8.280 nan 0.000 0.477 148 E N 2.939 122.803 120.200 -0.559 0.000 2.372 148 E HA 0.169 4.521 4.350 0.002 0.000 0.201 148 E C 1.000 177.266 176.600 -0.557 0.000 0.938 148 E CA 0.457 56.621 56.400 -0.394 0.000 0.944 148 E CB -0.034 29.532 29.700 -0.224 0.000 0.937 148 E HN 0.839 nan 8.360 nan 0.000 0.495 149 G N 1.895 109.994 108.800 -1.168 0.000 2.744 149 G HA2 -0.014 3.947 3.960 0.002 0.000 0.257 149 G HA3 -0.014 3.947 3.960 0.002 0.000 0.257 149 G C 0.324 175.124 174.900 -0.166 0.000 1.244 149 G CA -0.383 44.312 45.100 -0.676 0.000 0.916 149 G HN -0.133 nan 8.290 nan 0.000 0.564 150 K N 0.118 120.595 120.400 0.130 0.000 2.382 150 K HA 0.230 4.552 4.320 0.002 0.000 0.275 150 K C 0.349 177.152 176.600 0.338 0.000 1.009 150 K CA 0.386 56.833 56.287 0.267 0.000 0.970 150 K CB 0.831 33.438 32.500 0.178 0.000 0.934 150 K HN 0.706 nan 8.250 nan 0.000 0.479 151 T N -1.019 113.655 114.554 0.200 0.000 2.937 151 T HA 0.433 4.785 4.350 0.002 0.000 0.297 151 T C -0.731 173.971 174.700 0.004 0.000 0.991 151 T CA -0.860 61.275 62.100 0.058 0.000 0.990 151 T CB 1.246 70.046 68.868 -0.113 0.000 0.991 151 T HN 0.216 nan 8.240 nan 0.000 0.440 152 V N 2.158 122.094 119.914 0.036 0.000 2.864 152 V HA 0.867 4.988 4.120 0.002 0.000 0.314 152 V C -0.766 175.315 176.094 -0.022 0.000 1.073 152 V CA -0.436 61.870 62.300 0.010 0.000 0.956 152 V CB 2.478 34.327 31.823 0.044 0.000 1.023 152 V HN 1.105 nan 8.190 nan 0.000 0.435 153 S N 4.975 120.617 115.700 -0.096 0.000 2.532 153 S HA 0.658 5.129 4.470 0.002 0.000 0.299 153 S C -0.897 173.536 174.600 -0.277 0.000 1.105 153 S CA -0.507 57.583 58.200 -0.183 0.000 1.018 153 S CB 1.246 64.259 63.200 -0.311 0.000 1.021 153 S HN 0.635 nan 8.310 nan 0.000 0.483 154 L N 5.276 126.372 121.223 -0.212 0.000 2.312 154 L HA 0.725 5.066 4.340 0.002 0.000 0.281 154 L C -0.694 176.011 176.870 -0.276 0.000 1.070 154 L CA -0.589 54.126 54.840 -0.207 0.000 0.805 154 L CB 0.809 42.805 42.059 -0.104 0.000 1.174 154 L HN 0.620 nan 8.230 nan 0.000 0.434 155 L N 1.314 122.369 121.223 -0.280 0.000 2.866 155 L HA 0.540 4.881 4.340 0.002 0.000 0.262 155 L C -1.445 175.315 176.870 -0.184 0.000 0.986 155 L CA -0.838 53.853 54.840 -0.249 0.000 0.925 155 L CB 1.530 43.323 42.059 -0.443 0.000 1.484 155 L HN 0.277 nan 8.230 nan 0.000 0.414 156 L N 1.113 122.264 121.223 -0.120 0.000 2.399 156 L HA 0.469 4.810 4.340 0.002 0.000 0.265 156 L C 1.369 178.175 176.870 -0.107 0.000 1.089 156 L CA -0.458 54.320 54.840 -0.104 0.000 0.802 156 L CB 0.923 42.938 42.059 -0.073 0.000 1.180 156 L HN 0.749 nan 8.230 nan 0.000 0.454 157 E N 0.726 120.863 120.200 -0.104 0.000 2.171 157 E HA -0.213 4.138 4.350 0.002 0.000 0.197 157 E C 1.863 178.373 176.600 -0.150 0.000 0.997 157 E CA 1.563 57.895 56.400 -0.114 0.000 0.810 157 E CB -0.245 29.399 29.700 -0.094 0.000 0.738 157 E HN 0.882 nan 8.360 nan 0.000 0.467 158 C N -0.656 118.564 119.300 -0.133 0.000 2.539 158 C HA 0.161 4.623 4.460 0.002 0.000 0.271 158 C C 1.992 176.849 174.990 -0.222 0.000 1.412 158 C CA -0.276 58.637 59.018 -0.174 0.000 1.729 158 C CB -0.946 26.737 27.740 -0.095 0.000 1.739 158 C HN 0.231 nan 8.230 nan 0.000 0.570 159 Q N -0.320 119.396 119.800 -0.141 0.000 2.384 159 Q HA 0.293 4.634 4.340 0.002 0.000 0.207 159 Q C 0.667 176.656 176.000 -0.019 0.000 0.904 159 Q CA -0.065 55.737 55.803 -0.002 0.000 0.933 159 Q CB 0.291 29.100 28.738 0.118 0.000 1.077 159 Q HN 0.615 nan 8.270 nan 0.000 0.522 160 L N 0.965 122.065 121.223 -0.204 0.000 2.326 160 L HA 0.403 4.744 4.340 0.002 0.000 0.278 160 L C -1.110 175.527 176.870 -0.389 0.000 1.092 160 L CA 0.364 55.132 54.840 -0.121 0.000 0.810 160 L CB 0.338 42.344 42.059 -0.089 0.000 1.153 160 L HN 0.017 nan 8.230 nan 0.000 0.439 161 F N 1.641 121.640 119.950 0.082 0.000 2.613 161 F HA 0.462 4.990 4.527 0.002 0.000 0.314 161 F C 1.060 176.918 175.800 0.096 0.000 1.075 161 F CA -0.262 57.780 58.000 0.070 0.000 0.945 161 F CB 1.683 40.715 39.000 0.052 0.000 1.310 161 F HN 0.584 nan 8.300 nan 0.000 0.467 162 A N 0.259 123.266 122.820 0.310 0.000 1.917 162 A HA -0.103 4.219 4.320 0.002 0.000 0.219 162 A C 0.124 177.917 177.584 0.348 0.000 1.182 162 A CA 2.149 54.328 52.037 0.237 0.000 0.633 162 A CB -0.645 18.457 19.000 0.171 0.000 0.819 162 A HN 0.764 nan 8.150 nan 0.000 0.448 163 H N -4.013 115.142 119.070 0.141 0.000 3.060 163 H HA 0.478 5.036 4.556 0.002 0.000 0.330 163 H C -1.165 174.179 175.328 0.026 0.000 1.305 163 H CA -0.174 55.922 56.048 0.081 0.000 1.209 163 H CB 1.719 31.499 29.762 0.030 0.000 1.913 163 H HN 0.453 nan 8.280 nan 0.000 0.534 164 V N 0.321 120.114 119.914 -0.202 0.000 3.040 164 V HA 0.710 4.832 4.120 0.002 0.000 0.312 164 V C -2.526 173.429 176.094 -0.232 0.000 1.115 164 V CA -2.540 59.647 62.300 -0.188 0.000 0.998 164 V CB 1.647 33.376 31.823 -0.157 0.000 1.042 164 V HN 0.639 nan 8.190 nan 0.000 0.433 165 P HA 0.212 nan 4.420 nan 0.000 0.261 165 P C -0.667 176.512 177.300 -0.202 0.000 1.203 165 P CA 0.243 63.247 63.100 -0.159 0.000 0.767 165 P CB 0.124 31.750 31.700 -0.124 0.000 0.785 166 R N 5.419 125.762 120.500 -0.263 0.000 2.310 166 R HA 0.306 4.647 4.340 0.002 0.000 0.316 166 R C -1.130 175.042 176.300 -0.213 0.000 1.004 166 R CA -0.526 55.359 56.100 -0.359 0.000 0.900 166 R CB 0.289 30.099 30.300 -0.817 0.000 1.152 166 R HN 0.473 nan 8.270 nan 0.000 0.513 167 L N 5.949 127.106 121.223 -0.110 0.000 2.276 167 L HA 0.452 4.794 4.340 0.002 0.000 0.286 167 L C -1.877 174.993 176.870 -0.001 0.000 1.061 167 L CA -2.207 52.603 54.840 -0.049 0.000 0.807 167 L CB 1.051 43.095 42.059 -0.026 0.000 1.177 167 L HN 0.309 nan 8.230 nan 0.000 0.429 168 P HA -0.194 nan 4.420 nan 0.000 0.270 168 P C 0.192 177.590 177.300 0.163 0.000 1.167 168 P CA 0.761 63.899 63.100 0.063 0.000 0.759 168 P CB 0.085 31.815 31.700 0.050 0.000 0.777 169 H N -0.882 118.227 119.070 0.064 0.000 2.941 169 H HA -0.166 4.391 4.556 0.002 0.000 0.279 169 H C -0.679 174.711 175.328 0.103 0.000 1.247 169 H CA 0.667 56.759 56.048 0.075 0.000 1.129 169 H CB -1.385 28.406 29.762 0.049 0.000 1.313 169 H HN 0.402 nan 8.280 nan 0.000 0.384 170 D N 0.575 121.132 120.400 0.262 0.000 2.278 170 D HA 0.419 5.060 4.640 0.002 0.000 0.245 170 D C 0.376 176.885 176.300 0.347 0.000 1.052 170 D CA -0.521 53.663 54.000 0.307 0.000 0.834 170 D CB 1.137 42.134 40.800 0.328 0.000 1.194 170 D HN 0.131 nan 8.370 nan 0.000 0.481 171 I N 4.618 125.312 120.570 0.206 0.000 2.378 171 I HA 0.281 4.452 4.170 0.002 0.000 0.291 171 I C -2.008 174.001 176.117 -0.179 0.000 0.992 171 I CA -1.846 59.485 61.300 0.051 0.000 1.154 171 I CB 1.633 39.680 38.000 0.079 0.000 1.315 171 I HN 0.064 nan 8.210 nan 0.000 0.448 172 P HA 0.169 nan 4.420 nan 0.000 0.281 172 P C -0.617 176.483 177.300 -0.333 0.000 1.249 172 P CA -0.396 62.265 63.100 -0.732 0.000 0.810 172 P CB 1.769 32.754 31.700 -1.192 0.000 1.008 173 V N 3.690 123.464 119.914 -0.232 0.000 2.530 173 V HA 0.066 4.187 4.120 0.002 0.000 0.282 173 V C 1.434 177.435 176.094 -0.156 0.000 1.048 173 V CA 0.163 62.337 62.300 -0.210 0.000 0.997 173 V CB -0.355 31.449 31.823 -0.031 0.000 0.987 173 V HN 0.538 nan 8.190 nan 0.000 0.477 174 H N 4.754 123.757 119.070 -0.112 0.000 2.489 174 H HA 0.094 4.651 4.556 0.002 0.000 0.295 174 H C 0.046 175.296 175.328 -0.130 0.000 1.082 174 H CA 0.854 56.775 56.048 -0.211 0.000 1.295 174 H CB 0.222 29.799 29.762 -0.309 0.000 1.380 174 H HN 0.413 nan 8.280 nan 0.000 0.548 175 K N 0.938 121.349 120.400 0.018 0.000 2.513 175 K HA 0.300 4.621 4.320 0.002 0.000 0.251 175 K C -1.631 174.937 176.600 -0.054 0.000 0.939 175 K CA -0.766 55.526 56.287 0.007 0.000 0.793 175 K CB 3.033 35.550 32.500 0.028 0.000 1.241 175 K HN -0.106 nan 8.250 nan 0.000 0.431 176 L N 3.735 124.910 121.223 -0.080 0.000 2.325 176 L HA 0.550 4.891 4.340 0.002 0.000 0.281 176 L C -0.280 176.482 176.870 -0.180 0.000 1.004 176 L CA -0.422 54.319 54.840 -0.165 0.000 0.823 176 L CB 1.215 43.188 42.059 -0.145 0.000 1.236 176 L HN 0.520 nan 8.230 nan 0.000 0.415 177 I N 2.890 123.330 120.570 -0.217 0.000 2.382 177 I HA 0.466 4.637 4.170 0.002 0.000 0.286 177 I C 0.344 176.335 176.117 -0.211 0.000 1.002 177 I CA -0.307 60.865 61.300 -0.213 0.000 1.135 177 I CB 1.797 39.690 38.000 -0.178 0.000 1.288 177 I HN 0.673 nan 8.210 nan 0.000 0.448 178 T N 0.580 115.019 114.554 -0.192 0.000 2.841 178 T HA 0.335 4.687 4.350 0.002 0.000 0.276 178 T C 0.845 175.496 174.700 -0.082 0.000 1.003 178 T CA -0.700 61.309 62.100 -0.151 0.000 0.995 178 T CB 1.381 70.165 68.868 -0.140 0.000 1.260 178 T HN 0.638 nan 8.240 nan 0.000 0.581 179 E N 0.078 120.235 120.200 -0.072 0.000 2.409 179 E HA -0.009 4.343 4.350 0.002 0.000 0.198 179 E C 0.142 176.756 176.600 0.023 0.000 1.024 179 E CA 0.936 57.317 56.400 -0.033 0.000 0.861 179 E CB -0.068 29.595 29.700 -0.063 0.000 0.788 179 E HN 0.568 nan 8.360 nan 0.000 0.521 180 D N -0.114 120.283 120.400 -0.005 0.000 3.093 180 D HA 0.036 4.677 4.640 0.002 0.000 0.206 180 D C 0.537 176.802 176.300 -0.058 0.000 1.512 180 D CA 0.070 54.073 54.000 0.005 0.000 1.420 180 D CB -0.006 40.781 40.800 -0.022 0.000 1.166 180 D HN 0.012 nan 8.370 nan 0.000 0.285 181 R N 1.302 121.740 120.500 -0.104 0.000 2.583 181 R HA 0.391 4.733 4.340 0.002 0.000 0.268 181 R C -0.460 175.694 176.300 -0.244 0.000 1.101 181 R CA -0.129 55.883 56.100 -0.148 0.000 1.180 181 R CB 0.809 31.053 30.300 -0.094 0.000 1.128 181 R HN 0.046 nan 8.270 nan 0.000 0.568 182 I N 2.822 123.247 120.570 -0.241 0.000 2.782 182 I HA 0.285 4.456 4.170 0.002 0.000 0.279 182 I C 0.177 176.217 176.117 -0.129 0.000 1.247 182 I CA -1.036 60.109 61.300 -0.258 0.000 1.062 182 I CB 0.239 38.024 38.000 -0.359 0.000 1.421 182 I HN 0.573 nan 8.210 nan 0.000 0.558 183 I N 2.914 123.430 120.570 -0.089 0.000 2.710 183 I HA -0.012 4.159 4.170 0.002 0.000 0.286 183 I C 0.718 176.845 176.117 0.016 0.000 1.181 183 I CA 0.764 62.050 61.300 -0.024 0.000 1.430 183 I CB 0.491 38.487 38.000 -0.007 0.000 1.367 183 I HN 0.431 nan 8.210 nan 0.000 0.577 184 S N 4.583 120.328 115.700 0.076 0.000 2.558 184 S HA 0.145 4.617 4.470 0.002 0.000 0.238 184 S C -0.106 174.666 174.600 0.288 0.000 1.183 184 S CA -0.748 57.559 58.200 0.179 0.000 1.185 184 S CB -0.079 63.247 63.200 0.210 0.000 1.003 184 S HN 0.778 nan 8.310 nan 0.000 0.478 185 C N 1.382 120.792 119.300 0.183 0.000 2.601 185 C HA 0.449 4.910 4.460 0.002 0.000 0.405 185 C C 0.408 175.531 174.990 0.222 0.000 1.441 185 C CA -0.901 58.234 59.018 0.194 0.000 1.555 185 C CB -2.327 25.485 27.740 0.120 0.000 2.450 185 C HN 0.403 nan 8.230 nan 0.000 0.614 186 F N 0.000 119.967 119.950 0.028 0.000 2.286 186 F HA 0.000 4.528 4.527 0.002 0.000 0.279 186 F CA 0.000 58.001 58.000 0.001 0.000 1.383 186 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574