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 1g09_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 4.010 125.247 121.223 0.022 0.000 2.317 2 L HA 0.724 5.064 4.340 0.000 0.000 0.281 2 L C 0.807 177.683 176.870 0.011 0.000 1.024 2 L CA -0.088 54.767 54.840 0.025 0.000 0.810 2 L CB 2.324 44.409 42.059 0.043 0.000 1.240 2 L HN 0.728 nan 8.230 nan 0.000 0.427 3 S N 1.949 117.653 115.700 0.006 0.000 2.669 3 S HA 0.411 4.881 4.470 0.000 0.000 0.270 3 S C 1.111 175.707 174.600 -0.005 0.000 1.225 3 S CA -0.016 58.184 58.200 -0.001 0.000 0.991 3 S CB 1.681 64.879 63.200 -0.002 0.000 0.987 3 S HN 0.702 nan 8.310 nan 0.000 0.552 4 A N 1.439 124.254 122.820 -0.008 0.000 1.883 4 A HA 0.071 4.391 4.320 0.000 0.000 0.217 4 A C 2.428 180.004 177.584 -0.013 0.000 1.186 4 A CA 2.157 54.187 52.037 -0.011 0.000 0.624 4 A CB -1.803 17.191 19.000 -0.010 0.000 0.822 4 A HN 1.411 nan 8.150 nan 0.000 0.444 5 A N -0.341 122.472 122.820 -0.012 0.000 1.902 5 A HA -0.176 4.144 4.320 0.000 0.000 0.217 5 A C 1.823 179.397 177.584 -0.016 0.000 1.181 5 A CA 1.872 53.900 52.037 -0.014 0.000 0.623 5 A CB -0.574 18.419 19.000 -0.013 0.000 0.818 5 A HN 0.486 nan 8.150 nan 0.000 0.443 6 D N -0.028 120.364 120.400 -0.012 0.000 2.084 6 D HA -0.136 4.505 4.640 0.000 0.000 0.194 6 D C 1.957 178.240 176.300 -0.028 0.000 0.990 6 D CA 1.528 55.522 54.000 -0.011 0.000 0.826 6 D CB -0.318 40.485 40.800 0.006 0.000 0.971 6 D HN 0.491 nan 8.370 nan 0.000 0.453 7 K N 0.291 120.672 120.400 -0.030 0.000 2.074 7 K HA -0.114 4.206 4.320 0.000 0.000 0.209 7 K C 2.212 178.777 176.600 -0.060 0.000 1.048 7 K CA 1.332 57.586 56.287 -0.054 0.000 0.926 7 K CB -0.418 32.058 32.500 -0.041 0.000 0.713 7 K HN 0.121 nan 8.250 nan 0.000 0.444 8 G N 1.264 110.042 108.800 -0.038 0.000 2.418 8 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 8 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 8 G C 1.165 176.050 174.900 -0.026 0.000 1.158 8 G CA 1.133 46.216 45.100 -0.028 0.000 0.771 8 G HN 0.346 nan 8.290 nan 0.000 0.545 9 N N -0.222 118.462 118.700 -0.027 0.000 2.084 9 N HA -0.104 4.636 4.740 0.000 0.000 0.190 9 N C 2.239 177.736 175.510 -0.021 0.000 1.030 9 N CA 1.067 54.104 53.050 -0.021 0.000 0.849 9 N CB -0.084 38.389 38.487 -0.024 0.000 1.012 9 N HN 0.177 nan 8.380 nan 0.000 0.423 10 V N 1.371 121.244 119.914 -0.067 0.000 2.261 10 V HA -0.224 3.896 4.120 0.000 0.000 0.246 10 V C 2.071 178.116 176.094 -0.081 0.000 1.047 10 V CA 1.643 63.856 62.300 -0.146 0.000 1.015 10 V CB -0.386 31.207 31.823 -0.383 0.000 0.642 10 V HN 0.240 nan 8.190 nan 0.000 0.446 11 K N -0.014 120.339 120.400 -0.080 0.000 2.057 11 K HA -0.137 4.183 4.320 0.000 0.000 0.207 11 K C 2.263 178.895 176.600 0.054 0.000 1.049 11 K CA 1.495 57.774 56.287 -0.012 0.000 0.931 11 K CB -0.434 32.046 32.500 -0.033 0.000 0.714 11 K HN 0.483 nan 8.250 nan 0.000 0.440 12 A N 1.135 123.975 122.820 0.033 0.000 1.902 12 A HA -0.117 4.203 4.320 0.000 0.000 0.217 12 A C 2.319 179.946 177.584 0.073 0.000 1.181 12 A CA 1.860 53.923 52.037 0.043 0.000 0.623 12 A CB -0.736 18.278 19.000 0.023 0.000 0.818 12 A HN 0.345 nan 8.150 nan 0.000 0.443 13 A N -1.506 121.372 122.820 0.097 0.000 1.855 13 A HA -0.180 4.140 4.320 0.000 0.000 0.215 13 A C 2.165 179.856 177.584 0.179 0.000 1.191 13 A CA 1.288 53.410 52.037 0.143 0.000 0.613 13 A CB -1.000 18.106 19.000 0.176 0.000 0.829 13 A HN 0.800 nan 8.150 nan 0.000 0.442 14 W N 0.642 121.946 121.300 0.007 0.000 2.342 14 W HA -0.167 4.493 4.660 0.000 0.000 0.297 14 W C 2.167 178.704 176.519 0.028 0.000 1.213 14 W CA 1.431 58.787 57.345 0.018 0.000 1.251 14 W CB -0.325 29.112 29.460 -0.039 0.000 1.136 14 W HN 0.430 nan 8.180 nan 0.000 0.526 15 G N 0.470 109.341 108.800 0.118 0.000 2.432 15 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 15 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 15 G C 1.573 176.463 174.900 -0.016 0.000 1.135 15 G CA 0.681 45.805 45.100 0.039 0.000 0.767 15 G HN 0.073 nan 8.290 nan 0.000 0.550 16 K N 0.312 120.710 120.400 -0.003 0.000 2.167 16 K HA 0.095 4.416 4.320 0.000 0.000 0.203 16 K C 2.580 179.163 176.600 -0.029 0.000 1.052 16 K CA 0.334 56.623 56.287 0.004 0.000 0.956 16 K CB -0.582 31.943 32.500 0.043 0.000 0.735 16 K HN 0.274 nan 8.250 nan 0.000 0.451 17 V N 0.853 120.682 119.914 -0.142 0.000 2.287 17 V HA -0.214 3.906 4.120 0.000 0.000 0.248 17 V C 1.855 177.796 176.094 -0.256 0.000 1.053 17 V CA 1.943 64.099 62.300 -0.240 0.000 1.027 17 V CB -1.194 30.183 31.823 -0.743 0.000 0.646 17 V HN 0.600 nan 8.190 nan 0.000 0.447 18 G N 0.143 108.775 108.800 -0.280 0.000 2.629 18 G HA2 -0.340 3.620 3.960 0.000 0.000 0.313 18 G HA3 -0.340 3.620 3.960 0.000 0.000 0.313 18 G C 0.979 175.736 174.900 -0.238 0.000 1.217 18 G CA 0.434 45.421 45.100 -0.188 0.000 0.994 18 G HN 1.120 nan 8.290 nan 0.000 0.549 19 G N -1.023 107.631 108.800 -0.243 0.000 3.026 19 G HA2 0.330 4.291 3.960 0.000 0.000 0.208 19 G HA3 0.330 4.291 3.960 0.000 0.000 0.208 19 G C 0.946 175.532 174.900 -0.523 0.000 1.169 19 G CA 1.111 46.013 45.100 -0.330 0.000 0.788 19 G HN 0.741 nan 8.290 nan 0.000 0.533 20 H N -0.111 118.673 119.070 -0.477 0.000 2.549 20 H HA 0.298 4.854 4.556 0.000 0.000 0.279 20 H C 2.399 177.169 175.328 -0.930 0.000 1.018 20 H CA 0.366 55.937 56.048 -0.794 0.000 1.175 20 H CB 0.614 29.631 29.762 -1.242 0.000 1.485 20 H HN 0.370 nan 8.280 nan 0.000 0.543 21 A N 1.350 123.870 122.820 -0.500 0.000 1.917 21 A HA -0.189 4.131 4.320 0.000 0.000 0.219 21 A C 2.635 180.150 177.584 -0.115 0.000 1.182 21 A CA 1.760 53.612 52.037 -0.308 0.000 0.633 21 A CB -0.610 18.290 19.000 -0.165 0.000 0.819 21 A HN 0.410 nan 8.150 nan 0.000 0.448 22 A N -0.149 122.604 122.820 -0.111 0.000 1.877 22 A HA -0.184 4.136 4.320 0.000 0.000 0.216 22 A C 1.908 179.480 177.584 -0.020 0.000 1.186 22 A CA 1.711 53.728 52.037 -0.032 0.000 0.620 22 A CB -0.579 18.395 19.000 -0.044 0.000 0.822 22 A HN 0.663 nan 8.150 nan 0.000 0.443 23 E N -1.190 118.958 120.200 -0.088 0.000 2.106 23 E HA -0.179 4.171 4.350 0.000 0.000 0.192 23 E C 1.837 178.496 176.600 0.098 0.000 0.984 23 E CA 1.349 57.737 56.400 -0.020 0.000 0.806 23 E CB -0.319 29.348 29.700 -0.056 0.000 0.750 23 E HN 0.744 nan 8.360 nan 0.000 0.458 24 Y N 0.575 120.823 120.300 -0.086 0.000 2.242 24 Y HA -0.006 4.544 4.550 0.000 0.000 0.291 24 Y C 2.562 178.459 175.900 -0.006 0.000 1.137 24 Y CA 0.878 58.918 58.100 -0.100 0.000 1.181 24 Y CB -1.224 37.143 38.460 -0.155 0.000 0.989 24 Y HN 0.072 nan 8.280 nan 0.000 0.527 25 G N -0.275 108.632 108.800 0.177 0.000 2.418 25 G HA2 -0.195 3.766 3.960 0.000 0.000 0.217 25 G HA3 -0.195 3.766 3.960 0.000 0.000 0.217 25 G C 1.960 176.923 174.900 0.104 0.000 1.158 25 G CA 1.206 46.392 45.100 0.144 0.000 0.771 25 G HN 0.451 nan 8.290 nan 0.000 0.545 26 A N 0.659 123.540 122.820 0.101 0.000 1.873 26 A HA 0.003 4.324 4.320 0.000 0.000 0.215 26 A C 2.151 179.787 177.584 0.086 0.000 1.186 26 A CA 1.969 54.065 52.037 0.099 0.000 0.616 26 A CB -0.501 18.553 19.000 0.092 0.000 0.823 26 A HN 0.461 nan 8.150 nan 0.000 0.442 27 E N -0.105 120.153 120.200 0.098 0.000 2.110 27 E HA -0.141 4.209 4.350 0.000 0.000 0.193 27 E C 2.096 178.718 176.600 0.037 0.000 0.988 27 E CA 1.054 57.507 56.400 0.088 0.000 0.804 27 E CB -0.250 29.522 29.700 0.120 0.000 0.745 27 E HN 0.539 nan 8.360 nan 0.000 0.458 28 A N 0.963 123.800 122.820 0.029 0.000 1.902 28 A HA -0.156 4.164 4.320 0.000 0.000 0.217 28 A C 2.191 179.714 177.584 -0.101 0.000 1.181 28 A CA 1.156 53.181 52.037 -0.019 0.000 0.623 28 A CB -0.649 18.362 19.000 0.018 0.000 0.818 28 A HN 0.307 nan 8.150 nan 0.000 0.443 29 L N -0.889 120.257 121.223 -0.127 0.000 2.017 29 L HA -0.212 4.129 4.340 0.000 0.000 0.208 29 L C 2.702 179.298 176.870 -0.457 0.000 1.073 29 L CA 1.898 56.512 54.840 -0.377 0.000 0.745 29 L CB -0.507 41.420 42.059 -0.220 0.000 0.894 29 L HN 0.608 nan 8.230 nan 0.000 0.432 30 E N 0.366 120.510 120.200 -0.094 0.000 2.110 30 E HA -0.230 4.120 4.350 0.000 0.000 0.193 30 E C 2.337 178.948 176.600 0.018 0.000 0.988 30 E CA 1.062 57.505 56.400 0.071 0.000 0.804 30 E CB 0.124 29.903 29.700 0.132 0.000 0.745 30 E HN 0.372 nan 8.360 nan 0.000 0.458 31 R N -0.135 120.343 120.500 -0.038 0.000 2.115 31 R HA -0.053 4.287 4.340 0.000 0.000 0.226 31 R C 2.480 178.752 176.300 -0.047 0.000 1.100 31 R CA 1.313 57.387 56.100 -0.043 0.000 0.980 31 R CB -0.229 30.039 30.300 -0.052 0.000 0.875 31 R HN 0.330 nan 8.270 nan 0.000 0.445 32 M N 0.059 119.602 119.600 -0.094 0.000 2.099 32 M HA -0.145 4.335 4.480 0.000 0.000 0.262 32 M C 1.258 177.579 176.300 0.035 0.000 1.067 32 M CA 1.764 57.055 55.300 -0.016 0.000 1.124 32 M CB 0.000 32.458 32.600 -0.237 0.000 1.353 32 M HN -0.003 nan 8.290 nan 0.000 0.410 33 F N 0.281 120.254 119.950 0.038 0.000 2.134 33 F HA -0.186 4.341 4.527 0.000 0.000 0.299 33 F C 2.100 177.896 175.800 -0.006 0.000 1.097 33 F CA 0.977 58.984 58.000 0.012 0.000 1.264 33 F CB -1.258 37.722 39.000 -0.034 0.000 1.001 33 F HN 0.164 nan 8.300 nan 0.000 0.479 34 L N -0.657 120.643 121.223 0.130 0.000 2.044 34 L HA -0.121 4.219 4.340 0.000 0.000 0.205 34 L C 2.435 179.247 176.870 -0.096 0.000 1.075 34 L CA 1.686 56.538 54.840 0.020 0.000 0.747 34 L CB -1.135 40.924 42.059 -0.000 0.000 0.903 34 L HN -0.025 nan 8.230 nan 0.000 0.435 35 S N -1.207 114.350 115.700 -0.240 0.000 2.377 35 S HA 0.042 4.512 4.470 0.000 0.000 0.223 35 S C 0.293 174.409 174.600 -0.807 0.000 1.030 35 S CA 0.630 58.445 58.200 -0.642 0.000 0.970 35 S CB -0.157 62.457 63.200 -0.977 0.000 0.830 35 S HN 0.266 nan 8.310 nan 0.000 0.473 36 F N 0.849 120.840 119.950 0.068 0.000 2.449 36 F HA 0.421 4.948 4.527 0.000 0.000 0.344 36 F C -2.347 173.523 175.800 0.117 0.000 1.180 36 F CA -2.511 55.534 58.000 0.074 0.000 1.209 36 F CB 0.800 39.834 39.000 0.056 0.000 1.440 36 F HN -0.039 nan 8.300 nan 0.000 0.526 37 P HA -0.180 nan 4.420 nan 0.000 0.218 37 P C 1.775 179.184 177.300 0.182 0.000 1.146 37 P CA 1.651 64.850 63.100 0.165 0.000 0.813 37 P CB -0.070 31.683 31.700 0.089 0.000 0.778 38 T N -4.417 110.255 114.554 0.196 0.000 3.051 38 T HA -0.110 4.240 4.350 0.000 0.000 0.269 38 T C 1.610 176.463 174.700 0.255 0.000 1.127 38 T CA 1.616 63.823 62.100 0.178 0.000 1.107 38 T CB -1.523 67.436 68.868 0.152 0.000 0.898 38 T HN 0.227 nan 8.240 nan 0.000 0.517 39 T N -0.374 114.378 114.554 0.331 0.000 3.023 39 T HA 0.125 4.475 4.350 0.000 0.000 0.266 39 T C 1.757 176.803 174.700 0.577 0.000 1.093 39 T CA 0.383 62.753 62.100 0.450 0.000 1.129 39 T CB -0.384 68.699 68.868 0.358 0.000 0.899 39 T HN 0.417 nan 8.240 nan 0.000 0.491 40 K N 1.576 122.202 120.400 0.376 0.000 2.362 40 K HA -0.019 4.301 4.320 0.000 0.000 0.200 40 K C 2.453 179.122 176.600 0.115 0.000 1.046 40 K CA 1.377 57.728 56.287 0.106 0.000 0.952 40 K CB -0.380 32.056 32.500 -0.106 0.000 0.753 40 K HN 0.632 nan 8.250 nan 0.000 0.466 41 T N -1.958 112.660 114.554 0.106 0.000 3.098 41 T HA -0.127 4.224 4.350 0.000 0.000 0.266 41 T C 1.297 175.856 174.700 -0.234 0.000 1.145 41 T CA 0.813 62.859 62.100 -0.091 0.000 1.092 41 T CB -0.237 68.529 68.868 -0.169 0.000 0.908 41 T HN 0.218 nan 8.240 nan 0.000 0.526 42 Y N -0.101 120.191 120.300 -0.013 0.000 2.478 42 Y HA 0.417 4.968 4.550 0.000 0.000 0.261 42 Y C 0.225 175.763 175.900 -0.604 0.000 1.127 42 Y CA -0.711 57.222 58.100 -0.278 0.000 1.288 42 Y CB 0.450 38.729 38.460 -0.302 0.000 1.084 42 Y HN 0.250 nan 8.280 nan 0.000 0.530 43 F N 0.710 120.538 119.950 -0.203 0.000 2.523 43 F HA 0.372 4.899 4.527 0.000 0.000 0.322 43 F C -1.994 173.652 175.800 -0.258 0.000 1.361 43 F CA -2.744 55.018 58.000 -0.396 0.000 1.151 43 F CB 0.587 39.133 39.000 -0.756 0.000 1.391 43 F HN -0.122 nan 8.300 nan 0.000 0.566 44 P HA -0.055 nan 4.420 nan 0.000 0.230 44 P C 0.450 177.673 177.300 -0.128 0.000 1.168 44 P CA 1.278 64.235 63.100 -0.238 0.000 0.793 44 P CB 0.067 31.503 31.700 -0.440 0.000 0.851 45 H N -1.855 117.309 119.070 0.157 0.000 2.568 45 H HA 0.296 4.852 4.556 0.000 0.000 0.302 45 H C -0.369 175.136 175.328 0.294 0.000 1.065 45 H CA -0.539 55.616 56.048 0.178 0.000 1.140 45 H CB -0.402 29.436 29.762 0.126 0.000 1.474 45 H HN 0.048 nan 8.280 nan 0.000 0.545 46 F N 0.834 120.836 119.950 0.087 0.000 2.546 46 F HA 0.165 4.693 4.527 0.000 0.000 0.320 46 F C -0.170 175.630 175.800 -0.001 0.000 1.076 46 F CA -1.735 56.298 58.000 0.054 0.000 0.928 46 F CB 1.668 40.708 39.000 0.067 0.000 1.189 46 F HN 0.012 nan 8.300 nan 0.000 0.465 47 D N 3.369 123.822 120.400 0.087 0.000 2.380 47 D HA 0.219 4.859 4.640 0.000 0.000 0.230 47 D C 0.153 176.484 176.300 0.052 0.000 1.154 47 D CA 0.191 54.214 54.000 0.038 0.000 0.859 47 D CB 0.491 41.286 40.800 -0.009 0.000 1.045 47 D HN 0.526 nan 8.370 nan 0.000 0.495 48 L N 2.333 123.564 121.223 0.013 0.000 2.629 48 L HA 0.158 4.498 4.340 0.000 0.000 0.230 48 L C 0.755 177.623 176.870 -0.004 0.000 1.151 48 L CA -0.267 54.539 54.840 -0.056 0.000 0.924 48 L CB -0.176 41.721 42.059 -0.270 0.000 1.137 48 L HN 0.210 nan 8.230 nan 0.000 0.457 49 S N -0.963 114.747 115.700 0.018 0.000 2.576 49 S HA -0.030 4.440 4.470 0.000 0.000 0.272 49 S C 0.125 174.765 174.600 0.066 0.000 1.352 49 S CA -0.285 57.940 58.200 0.041 0.000 1.021 49 S CB 0.284 63.499 63.200 0.025 0.000 0.887 49 S HN 0.320 nan 8.310 nan 0.000 0.542 50 H N 0.265 119.354 119.070 0.031 0.000 2.964 50 H HA 0.355 4.911 4.556 0.000 0.000 0.328 50 H C 1.332 176.682 175.328 0.037 0.000 1.030 50 H CA 1.154 57.226 56.048 0.040 0.000 1.445 50 H CB -0.342 29.438 29.762 0.030 0.000 1.449 50 H HN 0.808 nan 8.280 nan 0.000 0.581 51 G N 3.222 111.626 108.800 -0.660 0.000 2.162 51 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 51 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 51 G C 0.497 175.285 174.900 -0.188 0.000 0.976 51 G CA 0.550 45.344 45.100 -0.510 0.000 0.655 51 G HN 1.048 nan 8.290 nan 0.000 0.533 52 S N 0.146 115.786 115.700 -0.100 0.000 2.563 52 S HA 0.452 4.923 4.470 0.000 0.000 0.294 52 S C 1.842 176.424 174.600 -0.029 0.000 1.279 52 S CA 0.724 58.900 58.200 -0.041 0.000 1.069 52 S CB 1.042 64.243 63.200 0.001 0.000 0.828 52 S HN 1.752 nan 8.310 nan 0.000 0.497 53 A N 4.087 126.884 122.820 -0.039 0.000 2.066 53 A HA -0.023 4.298 4.320 0.000 0.000 0.218 53 A C 2.202 179.769 177.584 -0.029 0.000 1.157 53 A CA 1.182 53.201 52.037 -0.031 0.000 0.670 53 A CB -0.488 18.490 19.000 -0.037 0.000 0.804 53 A HN 0.950 nan 8.150 nan 0.000 0.453 54 Q N -0.711 119.047 119.800 -0.071 0.000 2.123 54 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 54 Q C 2.039 178.055 176.000 0.027 0.000 0.966 54 Q CA 1.397 57.098 55.803 -0.171 0.000 0.845 54 Q CB -0.079 28.389 28.738 -0.449 0.000 0.907 54 Q HN 0.492 nan 8.270 nan 0.000 0.439 55 V N 0.824 120.815 119.914 0.129 0.000 2.379 55 V HA -0.238 3.882 4.120 0.000 0.000 0.245 55 V C 1.923 178.147 176.094 0.217 0.000 1.044 55 V CA 1.674 64.140 62.300 0.277 0.000 1.036 55 V CB -0.270 31.703 31.823 0.251 0.000 0.664 55 V HN 0.245 nan 8.190 nan 0.000 0.453 56 K N 0.279 120.752 120.400 0.122 0.000 2.097 56 K HA -0.107 4.213 4.320 0.000 0.000 0.206 56 K C 2.152 178.811 176.600 0.099 0.000 1.049 56 K CA 1.457 57.797 56.287 0.088 0.000 0.933 56 K CB -0.629 31.895 32.500 0.040 0.000 0.717 56 K HN 0.550 nan 8.250 nan 0.000 0.442 57 G N -0.437 108.428 108.800 0.108 0.000 2.394 57 G HA2 -0.271 3.689 3.960 0.000 0.000 0.214 57 G HA3 -0.271 3.689 3.960 0.000 0.000 0.214 57 G C 1.262 176.272 174.900 0.184 0.000 1.176 57 G CA 0.858 46.024 45.100 0.110 0.000 0.786 57 G HN 0.308 nan 8.290 nan 0.000 0.533 58 H N 0.665 119.847 119.070 0.188 0.000 2.423 58 H HA 0.036 4.592 4.556 0.000 0.000 0.297 58 H C 2.674 178.126 175.328 0.207 0.000 1.075 58 H CA 1.524 57.741 56.048 0.281 0.000 1.342 58 H CB -0.359 29.710 29.762 0.512 0.000 1.395 58 H HN 0.268 nan 8.280 nan 0.000 0.530 59 G N -0.163 108.752 108.800 0.191 0.000 2.421 59 G HA2 -0.288 3.673 3.960 0.000 0.000 0.216 59 G HA3 -0.288 3.673 3.960 0.000 0.000 0.216 59 G C 1.936 176.880 174.900 0.073 0.000 1.171 59 G CA 0.949 46.118 45.100 0.116 0.000 0.775 59 G HN 0.556 nan 8.290 nan 0.000 0.543 60 A N 0.727 123.586 122.820 0.066 0.000 1.940 60 A HA -0.048 4.272 4.320 0.000 0.000 0.219 60 A C 2.315 179.925 177.584 0.043 0.000 1.176 60 A CA 2.071 54.138 52.037 0.049 0.000 0.631 60 A CB -0.356 18.668 19.000 0.039 0.000 0.814 60 A HN 0.409 nan 8.150 nan 0.000 0.446 61 K N -0.572 119.833 120.400 0.007 0.000 2.026 61 K HA -0.061 4.259 4.320 0.000 0.000 0.208 61 K C 1.905 178.496 176.600 -0.015 0.000 1.048 61 K CA 1.397 57.670 56.287 -0.024 0.000 0.929 61 K CB -0.407 32.028 32.500 -0.109 0.000 0.713 61 K HN 0.296 nan 8.250 nan 0.000 0.439 62 V N 1.550 121.439 119.914 -0.042 0.000 2.287 62 V HA -0.288 3.832 4.120 0.000 0.000 0.248 62 V C 2.384 178.539 176.094 0.101 0.000 1.053 62 V CA 2.116 64.429 62.300 0.022 0.000 1.027 62 V CB -0.745 31.096 31.823 0.030 0.000 0.646 62 V HN 0.381 nan 8.190 nan 0.000 0.447 63 A N 0.023 122.931 122.820 0.146 0.000 1.883 63 A HA -0.157 4.163 4.320 0.000 0.000 0.217 63 A C 2.447 180.179 177.584 0.248 0.000 1.186 63 A CA 2.259 54.456 52.037 0.267 0.000 0.624 63 A CB -0.921 18.214 19.000 0.225 0.000 0.822 63 A HN 0.595 nan 8.150 nan 0.000 0.444 64 A N -0.210 122.701 122.820 0.151 0.000 1.940 64 A HA 0.110 4.430 4.320 0.000 0.000 0.219 64 A C 2.497 180.144 177.584 0.104 0.000 1.176 64 A CA 2.251 54.364 52.037 0.127 0.000 0.631 64 A CB -1.007 18.043 19.000 0.084 0.000 0.814 64 A HN 1.102 nan 8.150 nan 0.000 0.446 65 A N -0.292 122.575 122.820 0.078 0.000 1.902 65 A HA -0.039 4.281 4.320 0.000 0.000 0.217 65 A C 2.159 179.758 177.584 0.025 0.000 1.181 65 A CA 1.492 53.558 52.037 0.047 0.000 0.623 65 A CB -0.585 18.437 19.000 0.038 0.000 0.818 65 A HN 0.477 nan 8.150 nan 0.000 0.443 66 L N -0.806 120.425 121.223 0.014 0.000 2.093 66 L HA -0.139 4.201 4.340 0.000 0.000 0.208 66 L C 2.695 179.411 176.870 -0.257 0.000 1.085 66 L CA 1.628 56.400 54.840 -0.113 0.000 0.755 66 L CB -0.800 41.153 42.059 -0.176 0.000 0.904 66 L HN 0.334 nan 8.230 nan 0.000 0.435 67 T N -0.665 113.855 114.554 -0.057 0.000 2.833 67 T HA -0.211 4.139 4.350 0.000 0.000 0.269 67 T C 1.940 176.652 174.700 0.021 0.000 1.054 67 T CA 1.269 63.392 62.100 0.038 0.000 1.135 67 T CB -0.021 69.046 68.868 0.333 0.000 0.869 67 T HN 0.261 nan 8.240 nan 0.000 0.466 68 K N 0.927 121.362 120.400 0.058 0.000 2.031 68 K HA 0.080 4.401 4.320 0.000 0.000 0.205 68 K C 2.569 179.267 176.600 0.162 0.000 1.049 68 K CA 1.009 57.368 56.287 0.120 0.000 0.939 68 K CB -0.286 32.267 32.500 0.089 0.000 0.717 68 K HN 0.243 nan 8.250 nan 0.000 0.438 69 A N 0.962 123.836 122.820 0.091 0.000 1.940 69 A HA -0.117 4.203 4.320 0.000 0.000 0.219 69 A C 2.150 179.809 177.584 0.126 0.000 1.176 69 A CA 1.551 53.674 52.037 0.144 0.000 0.631 69 A CB -0.660 18.423 19.000 0.139 0.000 0.814 69 A HN 0.192 nan 8.150 nan 0.000 0.446 70 V N 0.156 120.035 119.914 -0.058 0.000 2.867 70 V HA -0.187 3.933 4.120 0.000 0.000 0.260 70 V C 1.673 177.685 176.094 -0.137 0.000 1.099 70 V CA 2.005 64.150 62.300 -0.258 0.000 1.122 70 V CB -0.685 30.852 31.823 -0.475 0.000 0.708 70 V HN 0.647 nan 8.190 nan 0.000 0.490 71 E N -1.485 118.671 120.200 -0.072 0.000 2.548 71 E HA 0.156 4.506 4.350 0.000 0.000 0.206 71 E C -0.052 176.287 176.600 -0.435 0.000 1.005 71 E CA 0.008 56.291 56.400 -0.195 0.000 0.951 71 E CB 0.316 29.911 29.700 -0.175 0.000 1.035 71 E HN 0.716 nan 8.360 nan 0.000 0.470 72 H N -0.249 118.817 119.070 -0.006 0.000 2.767 72 H HA 0.213 4.769 4.556 0.000 0.000 0.235 72 H C 1.194 176.532 175.328 0.017 0.000 1.256 72 H CA -0.107 55.944 56.048 0.005 0.000 0.957 72 H CB 0.288 30.055 29.762 0.008 0.000 2.117 72 H HN 0.000 nan 8.280 nan 0.000 0.602 73 L N -0.098 121.159 121.223 0.057 0.000 2.187 73 L HA -0.163 4.178 4.340 0.000 0.000 0.213 73 L C 1.328 178.230 176.870 0.054 0.000 1.100 73 L CA 1.262 56.140 54.840 0.064 0.000 0.765 73 L CB 0.025 42.091 42.059 0.012 0.000 0.904 73 L HN 0.470 nan 8.230 nan 0.000 0.437 74 D N -0.725 119.700 120.400 0.041 0.000 2.289 74 D HA -0.084 4.556 4.640 0.000 0.000 0.207 74 D C 0.361 176.690 176.300 0.048 0.000 0.966 74 D CA 0.978 54.998 54.000 0.034 0.000 0.868 74 D CB 0.301 41.112 40.800 0.018 0.000 0.943 74 D HN 0.220 nan 8.370 nan 0.000 0.514 75 D N -0.055 120.393 120.400 0.080 0.000 2.849 75 D HA 0.145 4.785 4.640 0.000 0.000 0.314 75 D C 1.328 177.664 176.300 0.060 0.000 1.210 75 D CA -0.145 53.896 54.000 0.067 0.000 0.756 75 D CB 0.058 40.901 40.800 0.072 0.000 1.222 75 D HN -0.115 nan 8.370 nan 0.000 0.521 76 L N 0.709 121.960 121.223 0.047 0.000 2.046 76 L HA -0.009 4.331 4.340 0.000 0.000 0.208 76 L C -0.566 176.296 176.870 -0.014 0.000 1.077 76 L CA 1.226 56.078 54.840 0.021 0.000 0.747 76 L CB -1.267 40.798 42.059 0.011 0.000 0.896 76 L HN 0.251 nan 8.230 nan 0.000 0.432 77 P HA -0.155 nan 4.420 nan 0.000 0.217 77 P C 1.507 178.792 177.300 -0.025 0.000 1.148 77 P CA 1.746 64.832 63.100 -0.024 0.000 0.828 77 P CB -0.155 31.535 31.700 -0.018 0.000 0.783 78 G N -0.074 108.711 108.800 -0.024 0.000 2.404 78 G HA2 -0.135 3.825 3.960 0.000 0.000 0.213 78 G HA3 -0.135 3.825 3.960 0.000 0.000 0.213 78 G C 1.601 176.448 174.900 -0.089 0.000 1.189 78 G CA 0.743 45.818 45.100 -0.041 0.000 0.796 78 G HN 0.310 nan 8.290 nan 0.000 0.532 79 A N -0.058 122.688 122.820 -0.123 0.000 2.119 79 A HA 0.335 4.655 4.320 0.000 0.000 0.217 79 A C 1.821 179.342 177.584 -0.105 0.000 1.153 79 A CA 0.707 52.618 52.037 -0.211 0.000 0.692 79 A CB -0.164 18.674 19.000 -0.270 0.000 0.799 79 A HN 0.359 nan 8.150 nan 0.000 0.458 80 L N -1.362 119.826 121.223 -0.059 0.000 3.168 80 L HA 0.207 4.547 4.340 0.000 0.000 0.277 80 L C 1.841 178.704 176.870 -0.013 0.000 1.245 80 L CA 0.303 55.124 54.840 -0.031 0.000 1.035 80 L CB 0.225 42.261 42.059 -0.039 0.000 1.399 80 L HN 0.271 nan 8.230 nan 0.000 0.580 81 S N 1.123 116.811 115.700 -0.019 0.000 2.368 81 S HA -0.292 4.178 4.470 0.000 0.000 0.226 81 S C 1.859 176.469 174.600 0.016 0.000 1.044 81 S CA 2.377 60.573 58.200 -0.006 0.000 1.062 81 S CB 0.063 63.254 63.200 -0.015 0.000 0.931 81 S HN 0.621 nan 8.310 nan 0.000 0.440 82 E N -0.021 120.190 120.200 0.019 0.000 2.118 82 E HA -0.128 4.223 4.350 0.000 0.000 0.195 82 E C 2.151 178.798 176.600 0.079 0.000 0.992 82 E CA 1.212 57.635 56.400 0.038 0.000 0.804 82 E CB -0.195 29.524 29.700 0.031 0.000 0.741 82 E HN 0.552 nan 8.360 nan 0.000 0.458 83 L N 0.359 121.641 121.223 0.098 0.000 2.141 83 L HA -0.134 4.206 4.340 0.000 0.000 0.209 83 L C 2.503 179.526 176.870 0.256 0.000 1.094 83 L CA 0.935 55.893 54.840 0.197 0.000 0.763 83 L CB -0.173 41.977 42.059 0.151 0.000 0.908 83 L HN 0.150 nan 8.230 nan 0.000 0.437 84 S N -0.511 115.268 115.700 0.130 0.000 2.368 84 S HA -0.217 4.253 4.470 0.000 0.000 0.224 84 S C 1.558 176.260 174.600 0.170 0.000 1.029 84 S CA 1.443 59.713 58.200 0.117 0.000 0.988 84 S CB -0.309 62.919 63.200 0.046 0.000 0.838 84 S HN 0.443 nan 8.310 nan 0.000 0.462 85 D N 1.370 121.845 120.400 0.126 0.000 2.117 85 D HA -0.088 4.552 4.640 0.000 0.000 0.197 85 D C 1.868 178.263 176.300 0.158 0.000 0.987 85 D CA 0.686 54.756 54.000 0.117 0.000 0.829 85 D CB -0.362 40.463 40.800 0.042 0.000 0.961 85 D HN 0.246 nan 8.370 nan 0.000 0.460 86 L N 0.012 121.321 121.223 0.143 0.000 1.976 86 L HA -0.130 4.210 4.340 0.000 0.000 0.209 86 L C 2.146 179.056 176.870 0.068 0.000 1.071 86 L CA 2.032 56.919 54.840 0.078 0.000 0.746 86 L CB -0.983 41.086 42.059 0.018 0.000 0.890 86 L HN 0.102 nan 8.230 nan 0.000 0.432 87 H N -0.654 118.514 119.070 0.163 0.000 2.326 87 H HA 0.012 4.568 4.556 0.000 0.000 0.301 87 H C 2.081 177.583 175.328 0.291 0.000 1.081 87 H CA 1.751 57.922 56.048 0.205 0.000 1.334 87 H CB -0.432 29.498 29.762 0.281 0.000 1.385 87 H HN 0.522 nan 8.280 nan 0.000 0.504 88 A N 0.063 123.160 122.820 0.461 0.000 1.832 88 A HA -0.177 4.143 4.320 0.000 0.000 0.214 88 A C 2.187 179.966 177.584 0.325 0.000 1.204 88 A CA 1.689 54.109 52.037 0.638 0.000 0.606 88 A CB -0.674 18.658 19.000 0.554 0.000 0.849 88 A HN 0.521 nan 8.150 nan 0.000 0.445 89 H N -0.982 118.160 119.070 0.121 0.000 2.384 89 H HA 0.073 4.629 4.556 0.000 0.000 0.300 89 H C 2.022 177.365 175.328 0.024 0.000 1.057 89 H CA 1.530 57.586 56.048 0.013 0.000 1.370 89 H CB 0.095 29.863 29.762 0.009 0.000 1.417 89 H HN 0.307 nan 8.280 nan 0.000 0.527 90 K N 0.695 121.203 120.400 0.180 0.000 2.044 90 K HA 0.020 4.340 4.320 0.000 0.000 0.204 90 K C 2.284 178.917 176.600 0.056 0.000 1.045 90 K CA 0.501 56.853 56.287 0.108 0.000 0.951 90 K CB 0.062 32.620 32.500 0.097 0.000 0.738 90 K HN 0.255 nan 8.250 nan 0.000 0.443 91 L N 1.447 122.713 121.223 0.071 0.000 2.446 91 L HA 0.112 4.453 4.340 0.000 0.000 0.219 91 L C 0.236 177.216 176.870 0.183 0.000 1.116 91 L CA 0.028 54.917 54.840 0.081 0.000 0.844 91 L CB -0.251 41.812 42.059 0.007 0.000 0.970 91 L HN 0.243 nan 8.230 nan 0.000 0.457 92 R N -0.008 120.630 120.500 0.230 0.000 2.965 92 R HA -0.153 4.187 4.340 0.000 0.000 0.245 92 R C -0.767 175.812 176.300 0.464 0.000 0.861 92 R CA -0.171 56.155 56.100 0.377 0.000 0.614 92 R CB -2.719 27.661 30.300 0.134 0.000 1.229 92 R HN 0.090 nan 8.270 nan 0.000 0.503 93 V N 1.738 121.878 119.914 0.376 0.000 2.637 93 V HA 0.024 4.144 4.120 0.000 0.000 0.296 93 V C 1.133 177.294 176.094 0.112 0.000 1.046 93 V CA -0.079 62.297 62.300 0.127 0.000 1.066 93 V CB 1.266 33.014 31.823 -0.124 0.000 0.968 93 V HN 0.406 nan 8.190 nan 0.000 0.483 94 D N 6.247 126.720 120.400 0.121 0.000 2.417 94 D HA 0.105 4.746 4.640 0.000 0.000 0.250 94 D C -1.500 174.819 176.300 0.032 0.000 1.166 94 D CA -1.699 52.358 54.000 0.096 0.000 0.881 94 D CB 1.853 42.748 40.800 0.158 0.000 1.164 94 D HN 0.240 nan 8.370 nan 0.000 0.467 95 P HA -0.197 nan 4.420 nan 0.000 0.217 95 P C 1.539 178.893 177.300 0.089 0.000 1.148 95 P CA 1.089 64.209 63.100 0.032 0.000 0.834 95 P CB 0.042 31.671 31.700 -0.118 0.000 0.783 96 V N -2.262 117.666 119.914 0.022 0.000 2.490 96 V HA -0.287 3.834 4.120 0.000 0.000 0.250 96 V C 1.643 177.703 176.094 -0.057 0.000 1.061 96 V CA 2.205 64.495 62.300 -0.017 0.000 1.064 96 V CB -1.932 29.875 31.823 -0.026 0.000 0.670 96 V HN 0.060 nan 8.190 nan 0.000 0.461 97 N N 0.205 118.853 118.700 -0.087 0.000 2.289 97 N HA -0.032 4.708 4.740 0.000 0.000 0.184 97 N C 1.510 176.847 175.510 -0.288 0.000 1.016 97 N CA 1.664 54.577 53.050 -0.228 0.000 0.872 97 N CB -0.403 37.873 38.487 -0.350 0.000 0.973 97 N HN 0.559 nan 8.380 nan 0.000 0.433 98 F N 1.484 121.334 119.950 -0.167 0.000 2.171 98 F HA -0.073 4.454 4.527 0.000 0.000 0.300 98 F C 2.074 177.793 175.800 -0.135 0.000 1.090 98 F CA 1.042 58.947 58.000 -0.159 0.000 1.293 98 F CB -0.071 38.822 39.000 -0.179 0.000 1.013 98 F HN -0.045 nan 8.300 nan 0.000 0.486 99 K N 0.219 120.633 120.400 0.023 0.000 2.097 99 K HA -0.106 4.214 4.320 0.000 0.000 0.205 99 K C 1.965 178.503 176.600 -0.104 0.000 1.050 99 K CA 1.228 57.493 56.287 -0.037 0.000 0.938 99 K CB -0.417 32.042 32.500 -0.069 0.000 0.718 99 K HN 0.317 nan 8.250 nan 0.000 0.442 100 L N 0.571 121.659 121.223 -0.225 0.000 2.093 100 L HA -0.148 4.192 4.340 0.000 0.000 0.208 100 L C 2.410 179.212 176.870 -0.113 0.000 1.085 100 L CA 0.446 55.059 54.840 -0.377 0.000 0.755 100 L CB -0.464 41.222 42.059 -0.620 0.000 0.904 100 L HN 0.125 nan 8.230 nan 0.000 0.435 101 L N -0.527 120.628 121.223 -0.114 0.000 2.072 101 L HA -0.081 4.259 4.340 0.000 0.000 0.205 101 L C 2.565 179.431 176.870 -0.006 0.000 1.079 101 L CA 1.616 56.411 54.840 -0.076 0.000 0.752 101 L CB -0.553 41.421 42.059 -0.143 0.000 0.906 101 L HN 0.051 nan 8.230 nan 0.000 0.436 102 S N -1.075 114.634 115.700 0.016 0.000 2.370 102 S HA -0.289 4.181 4.470 0.000 0.000 0.226 102 S C 1.949 176.607 174.600 0.097 0.000 1.033 102 S CA 1.548 59.783 58.200 0.057 0.000 1.011 102 S CB -0.644 62.591 63.200 0.058 0.000 0.852 102 S HN 0.764 nan 8.310 nan 0.000 0.457 103 H N 1.809 120.889 119.070 0.016 0.000 2.319 103 H HA -0.034 4.522 4.556 0.000 0.000 0.299 103 H C 2.060 177.425 175.328 0.061 0.000 1.092 103 H CA 2.016 58.095 56.048 0.051 0.000 1.302 103 H CB -0.475 29.315 29.762 0.048 0.000 1.373 103 H HN 0.271 nan 8.280 nan 0.000 0.497 104 S N 0.094 115.779 115.700 -0.024 0.000 2.399 104 S HA -0.115 4.355 4.470 0.000 0.000 0.231 104 S C 2.330 176.867 174.600 -0.105 0.000 1.022 104 S CA 1.148 59.294 58.200 -0.089 0.000 0.983 104 S CB -0.306 62.898 63.200 0.007 0.000 0.803 104 S HN 0.367 nan 8.310 nan 0.000 0.480 105 L N 0.974 122.174 121.223 -0.038 0.000 2.027 105 L HA -0.027 4.314 4.340 0.000 0.000 0.206 105 L C 2.222 179.067 176.870 -0.042 0.000 1.074 105 L CA 1.062 55.910 54.840 0.013 0.000 0.745 105 L CB -0.357 41.762 42.059 0.101 0.000 0.898 105 L HN 0.309 nan 8.230 nan 0.000 0.433 106 L N -1.233 119.960 121.223 -0.048 0.000 2.042 106 L HA -0.233 4.107 4.340 0.000 0.000 0.210 106 L C 2.477 179.108 176.870 -0.398 0.000 1.076 106 L CA 0.956 55.723 54.840 -0.123 0.000 0.749 106 L CB -0.574 41.503 42.059 0.029 0.000 0.893 106 L HN 0.113 nan 8.230 nan 0.000 0.432 107 V N -0.482 119.215 119.914 -0.361 0.000 2.343 107 V HA -0.274 3.847 4.120 0.000 0.000 0.247 107 V C 2.547 178.428 176.094 -0.355 0.000 1.051 107 V CA 2.315 64.386 62.300 -0.381 0.000 1.036 107 V CB -0.681 30.915 31.823 -0.379 0.000 0.654 107 V HN 0.494 nan 8.190 nan 0.000 0.451 108 T N 0.475 114.867 114.554 -0.270 0.000 2.701 108 T HA -0.110 4.241 4.350 0.000 0.000 0.263 108 T C 1.897 176.421 174.700 -0.294 0.000 1.040 108 T CA 1.544 63.519 62.100 -0.208 0.000 1.147 108 T CB -0.300 68.510 68.868 -0.097 0.000 0.865 108 T HN 0.293 nan 8.240 nan 0.000 0.426 109 L N 0.891 121.908 121.223 -0.344 0.000 2.046 109 L HA -0.096 4.244 4.340 0.000 0.000 0.208 109 L C 3.110 179.618 176.870 -0.603 0.000 1.077 109 L CA 1.239 55.844 54.840 -0.391 0.000 0.747 109 L CB -0.792 41.170 42.059 -0.161 0.000 0.896 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N -0.690 121.521 122.820 -1.014 0.000 1.908 110 A HA -0.274 4.046 4.320 0.000 0.000 0.218 110 A C 2.563 179.853 177.584 -0.490 0.000 1.181 110 A CA 2.243 53.680 52.037 -1.001 0.000 0.627 110 A CB -0.783 17.661 19.000 -0.926 0.000 0.818 110 A HN 0.385 nan 8.150 nan 0.000 0.445 111 S N -1.444 113.967 115.700 -0.481 0.000 2.368 111 S HA -0.191 4.279 4.470 0.000 0.000 0.225 111 S C 1.924 176.174 174.600 -0.583 0.000 1.030 111 S CA 1.522 59.428 58.200 -0.489 0.000 0.999 111 S CB -0.506 62.368 63.200 -0.542 0.000 0.844 111 S HN 0.751 nan 8.310 nan 0.000 0.459 112 H N -0.200 118.640 119.070 -0.384 0.000 2.520 112 H HA 0.283 4.839 4.556 0.000 0.000 0.279 112 H C 0.349 175.550 175.328 -0.211 0.000 0.990 112 H CA 0.646 56.484 56.048 -0.350 0.000 1.288 112 H CB 0.203 29.562 29.762 -0.671 0.000 1.446 112 H HN 0.351 nan 8.280 nan 0.000 0.538 113 L N 2.455 123.622 121.223 -0.093 0.000 2.892 113 L HA 0.223 4.564 4.340 0.000 0.000 0.251 113 L C -1.782 175.109 176.870 0.036 0.000 1.339 113 L CA -1.448 53.396 54.840 0.006 0.000 0.900 113 L CB 0.961 43.062 42.059 0.071 0.000 1.246 113 L HN -0.093 nan 8.230 nan 0.000 0.524 114 P HA -0.182 nan 4.420 nan 0.000 0.216 114 P C 1.343 178.685 177.300 0.070 0.000 1.157 114 P CA 1.467 64.576 63.100 0.014 0.000 0.880 114 P CB 0.313 31.997 31.700 -0.027 0.000 0.791 115 S N -0.696 115.034 115.700 0.051 0.000 2.489 115 S HA -0.047 4.423 4.470 0.000 0.000 0.228 115 S C 1.456 176.096 174.600 0.066 0.000 0.995 115 S CA 0.903 59.133 58.200 0.050 0.000 0.934 115 S CB -0.516 62.703 63.200 0.031 0.000 0.771 115 S HN 0.266 nan 8.310 nan 0.000 0.522 116 D N 0.148 120.604 120.400 0.093 0.000 2.301 116 D HA 0.099 4.739 4.640 0.000 0.000 0.206 116 D C 0.041 176.418 176.300 0.128 0.000 0.979 116 D CA 0.266 54.324 54.000 0.097 0.000 0.874 116 D CB 0.002 40.860 40.800 0.097 0.000 0.968 116 D HN 0.317 nan 8.370 nan 0.000 0.510 117 F N 3.354 123.309 119.950 0.008 0.000 2.678 117 F HA 0.055 4.582 4.527 0.000 0.000 0.358 117 F C 0.871 176.693 175.800 0.036 0.000 1.256 117 F CA -0.308 57.700 58.000 0.013 0.000 1.278 117 F CB -0.345 38.638 39.000 -0.029 0.000 1.681 117 F HN -0.268 nan 8.300 nan 0.000 0.661 118 T N 1.356 115.852 114.554 -0.097 0.000 2.874 118 T HA 0.312 4.662 4.350 0.000 0.000 0.281 118 T C -1.643 172.983 174.700 -0.123 0.000 0.994 118 T CA -1.847 60.218 62.100 -0.058 0.000 1.015 118 T CB 1.441 70.288 68.868 -0.034 0.000 1.028 118 T HN 0.099 nan 8.240 nan 0.000 0.523 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 1.625 178.871 177.300 -0.090 0.000 1.150 119 P CA 1.601 64.673 63.100 -0.047 0.000 0.843 119 P CB -0.311 31.373 31.700 -0.025 0.000 0.787 120 A N -0.828 121.946 122.820 -0.078 0.000 1.898 120 A HA -0.136 4.184 4.320 0.000 0.000 0.216 120 A C 2.356 179.886 177.584 -0.090 0.000 1.181 120 A CA 1.669 53.663 52.037 -0.071 0.000 0.620 120 A CB -1.610 17.361 19.000 -0.048 0.000 0.819 120 A HN 0.042 nan 8.150 nan 0.000 0.442 121 V N -0.536 119.296 119.914 -0.138 0.000 2.358 121 V HA -0.283 3.838 4.120 0.000 0.000 0.246 121 V C 2.404 178.351 176.094 -0.246 0.000 1.047 121 V CA 2.246 64.441 62.300 -0.175 0.000 1.035 121 V CB -1.003 30.704 31.823 -0.193 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.213 118.922 119.070 -0.601 0.000 2.319 122 H HA -0.227 4.329 4.556 0.000 0.000 0.297 122 H C 2.253 177.483 175.328 -0.164 0.000 1.097 122 H CA 1.618 57.313 56.048 -0.588 0.000 1.285 122 H CB 0.053 29.508 29.762 -0.512 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.110 122.904 122.820 -0.043 0.000 1.908 123 A HA -0.187 4.133 4.320 0.000 0.000 0.218 123 A C 2.605 180.202 177.584 0.021 0.000 1.181 123 A CA 1.891 53.898 52.037 -0.051 0.000 0.627 123 A CB -0.798 18.152 19.000 -0.082 0.000 0.818 123 A HN 0.516 nan 8.150 nan 0.000 0.445 124 S N -0.173 115.536 115.700 0.015 0.000 2.355 124 S HA -0.076 4.394 4.470 0.000 0.000 0.222 124 S C 1.852 176.525 174.600 0.121 0.000 1.031 124 S CA 1.387 59.614 58.200 0.044 0.000 0.993 124 S CB -0.476 62.728 63.200 0.008 0.000 0.859 124 S HN 0.491 nan 8.310 nan 0.000 0.453 125 L N 1.132 122.441 121.223 0.144 0.000 2.042 125 L HA -0.199 4.141 4.340 0.000 0.000 0.210 125 L C 2.383 179.431 176.870 0.298 0.000 1.076 125 L CA 1.590 56.594 54.840 0.273 0.000 0.749 125 L CB -0.569 41.664 42.059 0.290 0.000 0.893 125 L HN 0.306 nan 8.230 nan 0.000 0.432 126 D N -0.063 120.481 120.400 0.240 0.000 2.104 126 D HA -0.207 4.433 4.640 0.000 0.000 0.194 126 D C 2.184 178.561 176.300 0.127 0.000 0.994 126 D CA 1.384 55.502 54.000 0.197 0.000 0.830 126 D CB 0.173 41.093 40.800 0.201 0.000 0.959 126 D HN 0.116 nan 8.370 nan 0.000 0.452 127 K N -0.772 119.698 120.400 0.116 0.000 2.057 127 K HA -0.126 4.194 4.320 0.000 0.000 0.207 127 K C 2.034 178.699 176.600 0.110 0.000 1.049 127 K CA 0.880 57.217 56.287 0.084 0.000 0.931 127 K CB -0.339 32.203 32.500 0.070 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.440 128 F N 2.191 122.144 119.950 0.005 0.000 2.046 128 F HA -0.212 4.315 4.527 0.000 0.000 0.297 128 F C 1.764 177.551 175.800 -0.022 0.000 1.123 128 F CA 1.479 59.470 58.000 -0.016 0.000 1.199 128 F CB -0.587 38.402 39.000 -0.018 0.000 0.972 128 F HN -0.120 nan 8.300 nan 0.000 0.474 129 L N 0.111 121.189 121.223 -0.240 0.000 2.127 129 L HA -0.218 4.122 4.340 0.000 0.000 0.211 129 L C 2.749 179.489 176.870 -0.218 0.000 1.089 129 L CA 1.213 55.853 54.840 -0.332 0.000 0.757 129 L CB -1.230 40.780 42.059 -0.082 0.000 0.899 129 L HN 0.342 nan 8.230 nan 0.000 0.434 130 A N -0.088 122.665 122.820 -0.112 0.000 1.968 130 A HA -0.194 4.127 4.320 0.000 0.000 0.217 130 A C 1.991 179.492 177.584 -0.139 0.000 1.169 130 A CA 1.815 53.794 52.037 -0.096 0.000 0.638 130 A CB -0.635 18.338 19.000 -0.044 0.000 0.812 130 A HN 0.482 nan 8.150 nan 0.000 0.446 131 N N -0.456 118.159 118.700 -0.141 0.000 2.135 131 N HA -0.091 4.649 4.740 0.000 0.000 0.186 131 N C 1.555 176.945 175.510 -0.201 0.000 1.027 131 N CA 1.262 54.234 53.050 -0.131 0.000 0.849 131 N CB -0.119 38.334 38.487 -0.058 0.000 1.002 131 N HN 0.210 nan 8.380 nan 0.000 0.425 132 V N 0.451 120.177 119.914 -0.312 0.000 2.295 132 V HA -0.218 3.902 4.120 0.000 0.000 0.246 132 V C 2.023 177.928 176.094 -0.315 0.000 1.049 132 V CA 1.631 63.728 62.300 -0.337 0.000 1.024 132 V CB -0.511 31.002 31.823 -0.517 0.000 0.648 132 V HN 0.306 nan 8.190 nan 0.000 0.447 133 S N -0.617 114.891 115.700 -0.320 0.000 2.399 133 S HA -0.194 4.276 4.470 0.000 0.000 0.231 133 S C 2.032 176.305 174.600 -0.544 0.000 1.022 133 S CA 1.811 59.726 58.200 -0.475 0.000 0.983 133 S CB -0.375 62.651 63.200 -0.290 0.000 0.803 133 S HN 0.672 nan 8.310 nan 0.000 0.480 134 T N 2.022 116.377 114.554 -0.332 0.000 2.777 134 T HA -0.018 4.332 4.350 0.000 0.000 0.266 134 T C 1.955 176.509 174.700 -0.244 0.000 1.040 134 T CA 1.007 62.950 62.100 -0.261 0.000 1.141 134 T CB -0.305 68.467 68.868 -0.160 0.000 0.868 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 V N 1.834 121.613 119.914 -0.224 0.000 2.343 135 V HA -0.085 4.035 4.120 0.000 0.000 0.247 135 V C 2.362 178.341 176.094 -0.191 0.000 1.051 135 V CA 1.418 63.618 62.300 -0.166 0.000 1.036 135 V CB -0.663 31.081 31.823 -0.132 0.000 0.654 135 V HN 0.475 nan 8.190 nan 0.000 0.451 136 L N 0.710 121.744 121.223 -0.315 0.000 2.456 136 L HA -0.052 4.289 4.340 0.000 0.000 0.224 136 L C 1.934 178.602 176.870 -0.337 0.000 1.148 136 L CA 1.626 56.271 54.840 -0.325 0.000 0.825 136 L CB -0.809 40.980 42.059 -0.450 0.000 0.937 136 L HN 0.597 nan 8.230 nan 0.000 0.450 137 T N -5.354 108.954 114.554 -0.411 0.000 3.200 137 T HA 0.113 4.463 4.350 0.000 0.000 0.284 137 T C 1.509 176.166 174.700 -0.072 0.000 1.009 137 T CA 0.241 62.137 62.100 -0.341 0.000 0.907 137 T CB 0.262 68.770 68.868 -0.599 0.000 1.120 137 T HN 0.281 nan 8.240 nan 0.000 0.534 138 S N 3.090 118.763 115.700 -0.045 0.000 2.534 138 S HA -0.245 4.226 4.470 0.000 0.000 0.217 138 S C 1.918 176.568 174.600 0.082 0.000 1.097 138 S CA 1.315 59.516 58.200 0.001 0.000 1.288 138 S CB -0.939 62.252 63.200 -0.015 0.000 1.109 138 S HN 0.613 nan 8.310 nan 0.000 0.398 139 K N 0.508 120.964 120.400 0.093 0.000 2.054 139 K HA -0.339 3.981 4.320 0.000 0.000 0.227 139 K C 0.953 177.620 176.600 0.112 0.000 1.019 139 K CA 2.112 58.456 56.287 0.095 0.000 0.978 139 K CB -1.307 31.261 32.500 0.114 0.000 0.782 139 K HN 0.508 nan 8.250 nan 0.000 0.454 140 Y N 2.959 123.272 120.300 0.021 0.000 3.080 140 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 140 Y C 0.542 176.443 175.900 0.003 0.000 0.905 140 Y CA 0.852 58.961 58.100 0.014 0.000 1.435 140 Y CB -1.026 37.433 38.460 -0.002 0.000 1.582 140 Y HN 0.204 nan 8.280 nan 0.000 0.422 141 R N 0.000 120.543 120.500 0.071 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.134 56.100 0.057 0.000 0.921 141 R CB 0.000 30.309 30.300 0.015 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535