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 1tu3_1_C DATA FIRST_RESID 19 DATA SEQUENCE CQFKLVLLGE SAVGKSSLVL RFVKGQFHEF QESTIGAAFL TQTVCLDDTT DATA SEQUENCE VKFEIWDTAG QERYHSLAPM YYRGAQAAIV VYDITNEESF ARAKNWVKEL DATA SEQUENCE QRQASPNIVI ALSGNKADLA NKRAVDFQEA QSYADDNSLL FMETSAKTSM DATA SEQUENCE NVNEIFMAIA KKLPKN 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 19 C HA 0.000 nan 4.460 nan 0.000 0.325 19 C C 0.000 175.051 174.990 0.102 0.000 1.270 19 C CA 0.000 59.053 59.018 0.059 0.000 1.963 19 C CB 0.000 27.764 27.740 0.040 0.000 2.134 20 Q N 2.205 122.079 119.800 0.124 0.000 2.293 20 Q HA 0.754 5.095 4.340 0.001 0.000 0.251 20 Q C -0.638 175.508 176.000 0.243 0.000 0.930 20 Q CA -0.114 55.792 55.803 0.171 0.000 0.893 20 Q CB 1.167 29.976 28.738 0.118 0.000 1.215 20 Q HN 1.339 nan 8.270 nan 0.000 0.425 21 F N -1.382 118.551 119.950 -0.027 0.000 2.629 21 F HA 0.656 5.184 4.527 0.002 0.000 0.316 21 F C -1.313 174.530 175.800 0.072 0.000 1.081 21 F CA -1.781 56.218 58.000 -0.001 0.000 0.954 21 F CB 1.730 40.689 39.000 -0.068 0.000 1.337 21 F HN 0.552 nan 8.300 nan 0.000 0.474 22 K N 2.534 122.897 120.400 -0.061 0.000 2.213 22 K HA 0.624 4.945 4.320 0.001 0.000 0.270 22 K C -1.830 174.738 176.600 -0.054 0.000 1.002 22 K CA -0.643 55.628 56.287 -0.028 0.000 0.868 22 K CB 1.210 33.828 32.500 0.197 0.000 1.093 22 K HN 0.901 nan 8.250 nan 0.000 0.454 23 L N 5.546 126.725 121.223 -0.072 0.000 2.356 23 L HA 0.496 4.837 4.340 0.001 0.000 0.277 23 L C -1.316 175.685 176.870 0.218 0.000 0.996 23 L CA -0.934 53.945 54.840 0.064 0.000 0.822 23 L CB 1.861 43.939 42.059 0.030 0.000 1.256 23 L HN 0.481 nan 8.230 nan 0.000 0.413 24 V N 6.110 126.140 119.914 0.194 0.000 2.448 24 V HA 0.486 4.607 4.120 0.001 0.000 0.295 24 V C -0.776 175.359 176.094 0.068 0.000 1.025 24 V CA -0.493 61.925 62.300 0.197 0.000 0.859 24 V CB 1.896 33.849 31.823 0.215 0.000 0.988 24 V HN 0.624 nan 8.190 nan 0.000 0.431 25 L N 7.613 128.857 121.223 0.036 0.000 2.307 25 L HA 0.646 4.987 4.340 0.001 0.000 0.282 25 L C -0.249 176.522 176.870 -0.164 0.000 1.051 25 L CA 0.205 55.009 54.840 -0.060 0.000 0.804 25 L CB 1.433 43.474 42.059 -0.031 0.000 1.197 25 L HN 0.532 nan 8.230 nan 0.000 0.431 26 L N 2.026 123.083 121.223 -0.276 0.000 2.393 26 L HA 1.007 5.348 4.340 0.001 0.000 0.260 26 L C -0.073 176.514 176.870 -0.471 0.000 1.002 26 L CA -0.616 53.873 54.840 -0.586 0.000 0.818 26 L CB 2.395 43.849 42.059 -1.008 0.000 1.369 26 L HN 0.703 nan 8.230 nan 0.000 0.412 27 G N 0.491 109.019 108.800 -0.453 0.000 2.376 27 G HA2 0.146 4.107 3.960 0.001 0.000 0.302 27 G HA3 0.146 4.107 3.960 0.001 0.000 0.302 27 G C -1.734 173.288 174.900 0.203 0.000 1.586 27 G CA -0.781 44.309 45.100 -0.018 0.000 0.907 27 G HN 0.617 nan 8.290 nan 0.000 0.655 28 E N 0.350 120.732 120.200 0.304 0.000 2.459 28 E HA 0.304 4.654 4.350 0.001 0.000 0.264 28 E C 0.916 177.619 176.600 0.172 0.000 1.055 28 E CA 0.316 56.866 56.400 0.249 0.000 0.957 28 E CB 0.494 30.312 29.700 0.198 0.000 0.952 28 E HN 0.586 nan 8.360 nan 0.000 0.448 29 S N 2.260 118.054 115.700 0.157 0.000 2.549 29 S HA 0.248 4.719 4.470 0.001 0.000 0.286 29 S C 0.106 174.770 174.600 0.108 0.000 1.314 29 S CA 0.506 58.781 58.200 0.125 0.000 1.062 29 S CB 0.151 63.429 63.200 0.131 0.000 0.865 29 S HN 1.075 nan 8.310 nan 0.000 0.498 30 A N 2.170 125.045 122.820 0.092 0.000 2.930 30 A HA -0.147 4.173 4.320 0.001 0.000 0.273 30 A C 0.842 178.481 177.584 0.091 0.000 1.435 30 A CA 0.873 52.962 52.037 0.088 0.000 0.780 30 A CB -2.660 16.393 19.000 0.089 0.000 1.034 30 A HN 1.940 nan 8.150 nan 0.000 0.562 31 V N -4.236 115.732 119.914 0.089 0.000 3.660 31 V HA 0.631 4.752 4.120 0.001 0.000 0.276 31 V C 1.634 177.766 176.094 0.064 0.000 1.317 31 V CA 1.040 63.391 62.300 0.085 0.000 1.097 31 V CB 0.076 31.961 31.823 0.104 0.000 0.863 31 V HN 2.479 nan 8.190 nan 0.000 0.438 32 G N 0.553 109.395 108.800 0.070 0.000 2.148 32 G HA2 -0.223 3.738 3.960 0.001 0.000 0.157 32 G HA3 -0.223 3.738 3.960 0.001 0.000 0.157 32 G C 0.516 175.455 174.900 0.066 0.000 1.012 32 G CA 0.272 45.419 45.100 0.079 0.000 0.677 32 G HN 0.460 nan 8.290 nan 0.000 0.506 33 K N 0.961 121.389 120.400 0.046 0.000 1.977 33 K HA -0.046 4.275 4.320 0.001 0.000 0.218 33 K C 2.765 179.398 176.600 0.055 0.000 1.051 33 K CA 2.176 58.484 56.287 0.035 0.000 0.953 33 K CB -0.453 32.051 32.500 0.006 0.000 0.727 33 K HN 0.282 nan 8.250 nan 0.000 0.445 34 S N 0.382 116.108 115.700 0.044 0.000 2.372 34 S HA -0.197 4.274 4.470 0.001 0.000 0.227 34 S C 2.079 176.712 174.600 0.055 0.000 1.044 34 S CA 1.827 60.052 58.200 0.041 0.000 1.050 34 S CB -0.438 62.780 63.200 0.030 0.000 0.901 34 S HN 0.277 nan 8.310 nan 0.000 0.447 35 S N 1.354 117.101 115.700 0.078 0.000 2.370 35 S HA -0.061 4.410 4.470 0.001 0.000 0.226 35 S C 1.764 176.444 174.600 0.134 0.000 1.033 35 S CA 0.845 59.123 58.200 0.131 0.000 1.011 35 S CB -0.464 62.906 63.200 0.284 0.000 0.852 35 S HN 0.200 nan 8.310 nan 0.000 0.457 36 L N 1.496 122.795 121.223 0.127 0.000 2.012 36 L HA -0.068 4.273 4.340 0.001 0.000 0.210 36 L C 2.306 179.302 176.870 0.211 0.000 1.073 36 L CA 1.524 56.459 54.840 0.159 0.000 0.748 36 L CB -0.968 41.179 42.059 0.147 0.000 0.891 36 L HN 0.169 nan 8.230 nan 0.000 0.431 37 V N -1.244 118.781 119.914 0.186 0.000 2.548 37 V HA -0.202 3.919 4.120 0.001 0.000 0.249 37 V C 2.386 178.490 176.094 0.016 0.000 1.055 37 V CA 0.721 63.114 62.300 0.157 0.000 1.065 37 V CB -0.322 31.576 31.823 0.125 0.000 0.681 37 V HN 0.298 nan 8.190 nan 0.000 0.462 38 L N 0.061 121.287 121.223 0.004 0.000 2.093 38 L HA -0.102 4.239 4.340 0.001 0.000 0.208 38 L C 2.628 179.455 176.870 -0.071 0.000 1.085 38 L CA 1.795 56.602 54.840 -0.055 0.000 0.755 38 L CB -1.095 40.920 42.059 -0.073 0.000 0.904 38 L HN 0.340 nan 8.230 nan 0.000 0.435 39 R N -0.130 120.359 120.500 -0.017 0.000 2.073 39 R HA -0.227 4.113 4.340 0.001 0.000 0.234 39 R C 2.224 178.477 176.300 -0.078 0.000 1.134 39 R CA 1.628 57.710 56.100 -0.029 0.000 0.952 39 R CB -1.051 29.255 30.300 0.010 0.000 0.850 39 R HN 0.202 nan 8.270 nan 0.000 0.433 40 F N -0.260 119.514 119.950 -0.293 0.000 2.186 40 F HA -0.062 4.465 4.527 0.001 0.000 0.299 40 F C 1.679 177.207 175.800 -0.455 0.000 1.090 40 F CA 1.305 58.991 58.000 -0.522 0.000 1.307 40 F CB -0.150 38.140 39.000 -1.183 0.000 1.019 40 F HN -0.097 nan 8.300 nan 0.000 0.489 41 V N -0.072 119.553 119.914 -0.482 0.000 2.403 41 V HA -0.101 4.019 4.120 0.001 0.000 0.239 41 V C 1.932 177.823 176.094 -0.338 0.000 1.041 41 V CA 1.656 63.659 62.300 -0.496 0.000 1.051 41 V CB -0.381 31.248 31.823 -0.323 0.000 0.704 41 V HN 0.106 nan 8.190 nan 0.000 0.472 42 K N -0.140 120.127 120.400 -0.221 0.000 2.374 42 K HA 0.284 4.604 4.320 0.001 0.000 0.196 42 K C 1.375 177.897 176.600 -0.130 0.000 1.023 42 K CA 0.637 56.831 56.287 -0.155 0.000 1.103 42 K CB 0.605 33.045 32.500 -0.100 0.000 0.848 42 K HN 0.523 nan 8.250 nan 0.000 0.528 43 G N 3.042 111.754 108.800 -0.147 0.000 2.212 43 G HA2 -0.339 3.622 3.960 0.001 0.000 0.267 43 G HA3 -0.339 3.622 3.960 0.001 0.000 0.267 43 G C -0.008 174.855 174.900 -0.061 0.000 1.002 43 G CA 1.112 46.148 45.100 -0.107 0.000 0.729 43 G HN 0.528 nan 8.290 nan 0.000 0.517 44 Q N -1.521 118.240 119.800 -0.065 0.000 2.240 44 Q HA 0.877 5.218 4.340 0.001 0.000 0.260 44 Q C -0.792 175.159 176.000 -0.081 0.000 1.018 44 Q CA -1.288 54.483 55.803 -0.053 0.000 0.898 44 Q CB 2.087 30.799 28.738 -0.043 0.000 1.301 44 Q HN 0.653 nan 8.270 nan 0.000 0.469 45 F N 0.352 120.098 119.950 -0.340 0.000 2.628 45 F HA 0.424 4.952 4.527 0.002 0.000 0.309 45 F C -1.926 173.704 175.800 -0.282 0.000 1.108 45 F CA -0.575 57.206 58.000 -0.365 0.000 0.971 45 F CB 2.063 40.970 39.000 -0.155 0.000 1.279 45 F HN 0.674 nan 8.300 nan 0.000 0.441 46 H N 4.943 123.452 119.070 -0.935 0.000 2.744 46 H HA 0.290 4.847 4.556 0.001 0.000 0.339 46 H C 0.386 175.157 175.328 -0.929 0.000 1.004 46 H CA -0.711 54.942 56.048 -0.659 0.000 1.257 46 H CB 1.838 31.420 29.762 -0.300 0.000 1.552 46 H HN 0.638 nan 8.280 nan 0.000 0.522 47 E N 1.823 121.679 120.200 -0.574 0.000 2.209 47 E HA -0.086 4.265 4.350 0.001 0.000 0.196 47 E C -0.152 176.144 176.600 -0.506 0.000 0.993 47 E CA 1.077 57.150 56.400 -0.545 0.000 0.819 47 E CB 0.161 29.552 29.700 -0.516 0.000 0.745 47 E HN 0.305 nan 8.360 nan 0.000 0.477 48 F N 1.320 121.198 119.950 -0.122 0.000 2.366 48 F HA 0.228 4.756 4.527 0.002 0.000 0.328 48 F C 0.480 176.241 175.800 -0.064 0.000 1.180 48 F CA -1.066 56.891 58.000 -0.072 0.000 1.232 48 F CB 0.434 39.400 39.000 -0.055 0.000 1.513 48 F HN -0.243 nan 8.300 nan 0.000 0.540 49 Q N 1.726 121.572 119.800 0.077 0.000 2.288 49 Q HA 0.180 4.520 4.340 0.001 0.000 0.254 49 Q C -0.163 175.884 176.000 0.079 0.000 0.932 49 Q CA 0.038 55.879 55.803 0.063 0.000 0.902 49 Q CB 0.749 29.487 28.738 -0.001 0.000 1.203 49 Q HN 0.216 nan 8.270 nan 0.000 0.415 50 E N 1.992 122.230 120.200 0.064 0.000 2.259 50 E HA 0.105 4.456 4.350 0.001 0.000 0.281 50 E C -0.877 175.752 176.600 0.048 0.000 1.027 50 E CA -0.062 56.369 56.400 0.051 0.000 0.838 50 E CB 1.190 30.910 29.700 0.033 0.000 1.066 50 E HN 0.725 nan 8.360 nan 0.000 0.401 51 S N 3.146 118.878 115.700 0.053 0.000 2.626 51 S HA -0.048 4.423 4.470 0.001 0.000 0.303 51 S C -0.180 174.441 174.600 0.035 0.000 1.256 51 S CA 0.035 58.266 58.200 0.052 0.000 1.069 51 S CB 0.020 63.262 63.200 0.071 0.000 0.807 51 S HN 0.414 nan 8.310 nan 0.000 0.500 52 T N 7.341 121.900 114.554 0.008 0.000 2.908 52 T HA 0.104 4.455 4.350 0.001 0.000 0.301 52 T C 1.682 176.349 174.700 -0.054 0.000 1.019 52 T CA 0.009 62.092 62.100 -0.029 0.000 1.152 52 T CB 0.225 69.051 68.868 -0.069 0.000 0.966 52 T HN 0.570 nan 8.240 nan 0.000 0.540 53 I N 2.139 122.693 120.570 -0.027 0.000 2.146 53 I HA 0.036 4.207 4.170 0.001 0.000 0.231 53 I C 2.444 178.481 176.117 -0.133 0.000 1.063 53 I CA 1.420 62.728 61.300 0.015 0.000 1.340 53 I CB -0.622 37.415 38.000 0.062 0.000 1.100 53 I HN 0.774 nan 8.210 nan 0.000 0.403 54 G N -0.546 108.194 108.800 -0.101 0.000 2.765 54 G HA2 0.580 4.541 3.960 0.001 0.000 0.218 54 G HA3 0.580 4.541 3.960 0.001 0.000 0.218 54 G C 0.044 174.793 174.900 -0.251 0.000 1.271 54 G CA 0.748 45.753 45.100 -0.159 0.000 0.865 54 G HN 0.574 nan 8.290 nan 0.000 0.604 55 A N -1.616 121.164 122.820 -0.066 0.000 2.610 55 A HA 0.823 5.143 4.320 0.001 0.000 0.291 55 A C -1.294 176.333 177.584 0.072 0.000 1.086 55 A CA 0.193 52.184 52.037 -0.078 0.000 0.677 55 A CB 1.040 19.973 19.000 -0.111 0.000 1.278 55 A HN 1.609 nan 8.150 nan 0.000 0.414 56 A N 0.179 123.051 122.820 0.086 0.000 2.414 56 A HA 0.825 5.146 4.320 0.001 0.000 0.306 56 A C -1.464 176.194 177.584 0.125 0.000 1.054 56 A CA -0.381 51.714 52.037 0.097 0.000 0.724 56 A CB 1.023 20.041 19.000 0.031 0.000 1.267 56 A HN 1.763 nan 8.150 nan 0.000 0.418 57 F N 1.887 121.736 119.950 -0.168 0.000 2.520 57 F HA 0.839 5.367 4.527 0.002 0.000 0.322 57 F C -1.191 174.439 175.800 -0.283 0.000 1.103 57 F CA -1.206 56.539 58.000 -0.425 0.000 0.926 57 F CB 1.448 40.010 39.000 -0.729 0.000 1.154 57 F HN 0.508 nan 8.300 nan 0.000 0.453 58 L N 4.274 124.899 121.223 -0.997 0.000 2.545 58 L HA 0.486 4.827 4.340 0.001 0.000 0.258 58 L C -0.528 175.792 176.870 -0.917 0.000 0.942 58 L CA -0.701 53.663 54.840 -0.793 0.000 0.855 58 L CB 2.819 44.658 42.059 -0.367 0.000 1.374 58 L HN 0.784 nan 8.230 nan 0.000 0.411 59 T N -0.811 113.344 114.554 -0.665 0.000 2.922 59 T HA 0.812 5.163 4.350 0.001 0.000 0.281 59 T C -0.748 173.820 174.700 -0.220 0.000 1.005 59 T CA -0.690 61.174 62.100 -0.394 0.000 0.982 59 T CB 2.222 70.917 68.868 -0.289 0.000 1.158 59 T HN 0.477 nan 8.240 nan 0.000 0.566 60 Q N -0.070 119.685 119.800 -0.076 0.000 2.613 60 Q HA 0.317 4.658 4.340 0.001 0.000 0.231 60 Q C -1.804 174.257 176.000 0.102 0.000 0.879 60 Q CA -0.129 55.604 55.803 -0.115 0.000 1.083 60 Q CB 1.092 29.623 28.738 -0.344 0.000 1.588 60 Q HN 0.878 nan 8.270 nan 0.000 0.500 61 T N 3.096 117.671 114.554 0.035 0.000 2.744 61 T HA 0.673 5.024 4.350 0.001 0.000 0.291 61 T C -0.781 173.977 174.700 0.097 0.000 0.957 61 T CA -0.377 61.795 62.100 0.121 0.000 1.002 61 T CB 0.853 69.757 68.868 0.060 0.000 0.919 61 T HN 0.351 nan 8.240 nan 0.000 0.468 62 V N 2.998 123.046 119.914 0.223 0.000 2.447 62 V HA 0.248 4.368 4.120 0.001 0.000 0.292 62 V C 0.198 176.400 176.094 0.180 0.000 1.021 62 V CA -1.130 61.281 62.300 0.184 0.000 0.850 62 V CB 1.481 33.479 31.823 0.291 0.000 1.005 62 V HN 1.076 nan 8.190 nan 0.000 0.426 63 C N 6.805 126.166 119.300 0.102 0.000 2.520 63 C HA 0.423 4.884 4.460 0.001 0.000 0.369 63 C C 1.384 176.422 174.990 0.081 0.000 1.244 63 C CA -0.186 58.880 59.018 0.082 0.000 1.677 63 C CB -1.580 26.189 27.740 0.049 0.000 2.324 63 C HN 0.907 nan 8.230 nan 0.000 0.557 64 L N 3.923 125.198 121.223 0.087 0.000 2.040 64 L HA 0.195 4.535 4.340 0.001 0.000 0.208 64 L C 1.714 178.612 176.870 0.046 0.000 1.186 64 L CA 0.509 55.392 54.840 0.073 0.000 1.017 64 L CB -0.557 41.546 42.059 0.075 0.000 1.011 64 L HN 0.578 nan 8.230 nan 0.000 0.561 65 D N -0.096 120.324 120.400 0.034 0.000 2.124 65 D HA -0.117 4.524 4.640 0.001 0.000 0.286 65 D C 0.886 177.200 176.300 0.023 0.000 1.130 65 D CA 0.466 54.480 54.000 0.024 0.000 1.031 65 D CB -0.108 40.702 40.800 0.015 0.000 1.148 65 D HN 0.235 nan 8.370 nan 0.000 0.489 66 D N -0.273 120.138 120.400 0.018 0.000 2.117 66 D HA -0.115 4.526 4.640 0.001 0.000 0.197 66 D C 0.100 176.413 176.300 0.022 0.000 0.987 66 D CA 1.123 55.133 54.000 0.017 0.000 0.829 66 D CB -0.168 40.640 40.800 0.013 0.000 0.961 66 D HN 0.283 nan 8.370 nan 0.000 0.460 67 T N -1.349 113.218 114.554 0.021 0.000 2.907 67 T HA 0.425 4.776 4.350 0.001 0.000 0.298 67 T C 0.082 174.806 174.700 0.040 0.000 1.017 67 T CA -0.665 61.450 62.100 0.025 0.000 1.118 67 T CB 1.399 70.276 68.868 0.015 0.000 0.948 67 T HN -0.008 nan 8.240 nan 0.000 0.531 68 T N 2.322 116.905 114.554 0.048 0.000 2.823 68 T HA 0.606 4.957 4.350 0.001 0.000 0.279 68 T C 0.163 174.915 174.700 0.088 0.000 0.998 68 T CA -0.866 61.277 62.100 0.072 0.000 0.994 68 T CB 1.345 70.251 68.868 0.064 0.000 0.960 68 T HN 0.895 nan 8.240 nan 0.000 0.448 69 V N 0.337 120.332 119.914 0.135 0.000 2.555 69 V HA 0.715 4.835 4.120 0.001 0.000 0.302 69 V C -0.476 175.764 176.094 0.243 0.000 1.038 69 V CA -1.145 61.246 62.300 0.151 0.000 0.887 69 V CB 1.716 33.589 31.823 0.083 0.000 0.991 69 V HN 0.852 nan 8.190 nan 0.000 0.434 70 K N 3.901 124.423 120.400 0.204 0.000 2.316 70 K HA 0.506 4.827 4.320 0.001 0.000 0.267 70 K C -1.387 175.309 176.600 0.160 0.000 1.025 70 K CA -0.651 55.763 56.287 0.212 0.000 0.896 70 K CB 0.727 33.302 32.500 0.125 0.000 1.124 70 K HN 0.665 nan 8.250 nan 0.000 0.451 71 F N 3.519 123.515 119.950 0.077 0.000 2.490 71 F HA 0.081 4.608 4.527 0.001 0.000 0.357 71 F C 0.486 176.162 175.800 -0.207 0.000 1.166 71 F CA -0.015 57.914 58.000 -0.118 0.000 1.116 71 F CB 0.450 39.530 39.000 0.134 0.000 1.171 71 F HN 0.426 nan 8.300 nan 0.000 0.576 72 E N 5.175 125.284 120.200 -0.151 0.000 1.932 72 E HA 0.256 4.607 4.350 0.001 0.000 0.275 72 E C -0.387 176.217 176.600 0.007 0.000 1.159 72 E CA -0.080 56.316 56.400 -0.007 0.000 0.905 72 E CB 0.568 30.379 29.700 0.186 0.000 1.059 72 E HN 0.489 nan 8.360 nan 0.000 0.400 73 I N 2.878 123.353 120.570 -0.159 0.000 2.330 73 I HA 0.252 4.423 4.170 0.001 0.000 0.289 73 I C -0.620 175.478 176.117 -0.032 0.000 1.001 73 I CA -0.774 60.520 61.300 -0.010 0.000 1.193 73 I CB 0.732 38.753 38.000 0.036 0.000 1.345 73 I HN 0.368 nan 8.210 nan 0.000 0.461 74 W N 5.057 126.491 121.300 0.224 0.000 2.291 74 W HA 0.292 4.952 4.660 0.001 0.000 0.312 74 W C -0.050 176.489 176.519 0.032 0.000 1.061 74 W CA -0.479 56.989 57.345 0.204 0.000 1.296 74 W CB 0.896 30.492 29.460 0.227 0.000 1.223 74 W HN 0.380 nan 8.180 nan 0.000 0.421 75 D N 3.151 123.655 120.400 0.174 0.000 2.428 75 D HA 0.171 4.812 4.640 0.001 0.000 0.221 75 D C 0.186 176.443 176.300 -0.072 0.000 1.123 75 D CA -0.251 53.775 54.000 0.042 0.000 0.869 75 D CB 0.726 41.545 40.800 0.030 0.000 1.032 75 D HN 0.216 nan 8.370 nan 0.000 0.506 76 T N 0.987 115.442 114.554 -0.166 0.000 2.909 76 T HA 0.610 4.961 4.350 0.001 0.000 0.289 76 T C 0.530 175.093 174.700 -0.228 0.000 1.005 76 T CA -0.961 60.944 62.100 -0.326 0.000 1.084 76 T CB 1.465 70.107 68.868 -0.376 0.000 0.975 76 T HN 0.440 nan 8.240 nan 0.000 0.509 77 A N 1.804 124.435 122.820 -0.316 0.000 2.492 77 A HA 0.532 4.853 4.320 0.001 0.000 0.254 77 A C 1.444 178.981 177.584 -0.079 0.000 1.091 77 A CA -0.196 51.681 52.037 -0.267 0.000 0.768 77 A CB -0.353 18.264 19.000 -0.638 0.000 1.028 77 A HN 1.215 nan 8.150 nan 0.000 0.498 78 G N 1.661 110.488 108.800 0.046 0.000 3.042 78 G HA2 0.187 4.148 3.960 0.001 0.000 0.212 78 G HA3 0.187 4.148 3.960 0.001 0.000 0.212 78 G C 0.559 175.617 174.900 0.262 0.000 1.166 78 G CA -0.141 45.064 45.100 0.175 0.000 0.767 78 G HN 0.796 nan 8.290 nan 0.000 0.546 79 Q N 0.465 120.440 119.800 0.292 0.000 2.361 79 Q HA 0.074 4.415 4.340 0.001 0.000 0.276 79 Q C 1.155 177.330 176.000 0.292 0.000 1.022 79 Q CA -0.204 55.772 55.803 0.288 0.000 0.898 79 Q CB 0.850 29.774 28.738 0.309 0.000 1.246 79 Q HN 0.104 nan 8.270 nan 0.000 0.410 80 E N 2.459 122.760 120.200 0.169 0.000 2.208 80 E HA -0.289 4.062 4.350 0.001 0.000 0.202 80 E C 1.588 178.259 176.600 0.118 0.000 1.014 80 E CA 1.515 57.989 56.400 0.123 0.000 0.819 80 E CB 0.088 29.826 29.700 0.063 0.000 0.735 80 E HN 0.491 nan 8.360 nan 0.000 0.469 81 R N -0.768 119.743 120.500 0.019 0.000 2.117 81 R HA -0.177 4.164 4.340 0.001 0.000 0.243 81 R C 1.941 178.150 176.300 -0.153 0.000 1.143 81 R CA 1.614 57.614 56.100 -0.166 0.000 0.968 81 R CB -0.375 29.661 30.300 -0.440 0.000 0.863 81 R HN 0.309 nan 8.270 nan 0.000 0.444 82 Y N -1.533 118.869 120.300 0.169 0.000 2.457 82 Y HA 0.053 4.605 4.550 0.003 0.000 0.263 82 Y C 2.006 178.074 175.900 0.280 0.000 1.164 82 Y CA 0.102 58.317 58.100 0.192 0.000 1.274 82 Y CB -0.281 38.285 38.460 0.175 0.000 1.097 82 Y HN 0.239 nan 8.280 nan 0.000 0.523 83 H N 0.342 119.587 119.070 0.291 0.000 2.321 83 H HA -0.235 4.322 4.556 0.001 0.000 0.295 83 H C 2.196 177.672 175.328 0.246 0.000 1.102 83 H CA 1.538 57.763 56.048 0.296 0.000 1.266 83 H CB 0.197 30.032 29.762 0.122 0.000 1.363 83 H HN 0.396 nan 8.280 nan 0.000 0.492 84 S N -0.071 115.699 115.700 0.116 0.000 2.555 84 S HA -0.018 4.453 4.470 0.001 0.000 0.230 84 S C 1.769 176.389 174.600 0.034 0.000 0.978 84 S CA 0.546 58.723 58.200 -0.039 0.000 0.934 84 S CB -0.111 63.063 63.200 -0.043 0.000 0.766 84 S HN 0.440 nan 8.310 nan 0.000 0.533 85 L N 0.138 121.451 121.223 0.150 0.000 2.616 85 L HA 0.403 4.744 4.340 0.001 0.000 0.229 85 L C 2.657 179.628 176.870 0.169 0.000 1.110 85 L CA 0.454 55.376 54.840 0.136 0.000 0.884 85 L CB -0.375 41.823 42.059 0.231 0.000 1.115 85 L HN 0.379 nan 8.230 nan 0.000 0.481 86 A N 1.432 124.404 122.820 0.254 0.000 1.940 86 A HA -0.116 4.205 4.320 0.001 0.000 0.219 86 A C -0.257 177.116 177.584 -0.353 0.000 1.176 86 A CA 1.565 53.739 52.037 0.229 0.000 0.631 86 A CB -1.526 17.810 19.000 0.560 0.000 0.814 86 A HN 0.241 nan 8.150 nan 0.000 0.446 87 P HA -0.157 nan 4.420 nan 0.000 0.219 87 P C 1.474 178.426 177.300 -0.581 0.000 1.146 87 P CA 1.006 63.529 63.100 -0.962 0.000 0.808 87 P CB -0.134 31.319 31.700 -0.412 0.000 0.779 88 M N -2.817 116.524 119.600 -0.432 0.000 2.446 88 M HA -0.126 4.355 4.480 0.001 0.000 0.263 88 M C 1.258 177.102 176.300 -0.760 0.000 1.066 88 M CA 1.753 56.728 55.300 -0.542 0.000 1.087 88 M CB -1.084 31.156 32.600 -0.601 0.000 1.406 88 M HN 0.110 nan 8.290 nan 0.000 0.459 89 Y N -1.397 118.663 120.300 -0.399 0.000 2.539 89 Y HA -0.079 4.471 4.550 0.000 0.000 0.284 89 Y C 2.071 177.827 175.900 -0.241 0.000 1.134 89 Y CA 0.463 58.319 58.100 -0.408 0.000 1.251 89 Y CB -0.584 37.722 38.460 -0.257 0.000 1.260 89 Y HN 0.269 nan 8.280 nan 0.000 0.528 90 Y N -0.173 120.156 120.300 0.048 0.000 2.482 90 Y HA 0.342 4.893 4.550 0.002 0.000 0.270 90 Y C 0.771 176.681 175.900 0.016 0.000 1.152 90 Y CA -1.171 56.954 58.100 0.041 0.000 1.292 90 Y CB -0.594 37.905 38.460 0.065 0.000 1.070 90 Y HN -0.215 nan 8.280 nan 0.000 0.528 91 R N 1.566 122.107 120.500 0.069 0.000 2.370 91 R HA 0.351 4.691 4.340 0.001 0.000 0.309 91 R C 0.982 177.302 176.300 0.033 0.000 1.059 91 R CA 0.906 57.052 56.100 0.076 0.000 0.981 91 R CB -0.213 30.040 30.300 -0.079 0.000 0.972 91 R HN 0.752 nan 8.270 nan 0.000 0.437 92 G N 2.237 111.081 108.800 0.073 0.000 2.143 92 G HA2 -0.290 3.671 3.960 0.001 0.000 0.248 92 G HA3 -0.290 3.671 3.960 0.001 0.000 0.248 92 G C -0.145 174.805 174.900 0.084 0.000 0.991 92 G CA 0.139 45.273 45.100 0.056 0.000 0.689 92 G HN 0.865 nan 8.290 nan 0.000 0.522 93 A N -0.917 121.975 122.820 0.119 0.000 2.306 93 A HA 0.791 5.112 4.320 0.001 0.000 0.314 93 A C 0.971 178.645 177.584 0.150 0.000 1.164 93 A CA 0.243 52.368 52.037 0.147 0.000 0.822 93 A CB 0.863 19.969 19.000 0.176 0.000 1.130 93 A HN 0.235 nan 8.150 nan 0.000 0.496 94 Q N 0.549 120.464 119.800 0.191 0.000 2.212 94 Q HA 0.333 4.674 4.340 0.001 0.000 0.199 94 Q C 0.605 176.721 176.000 0.193 0.000 0.950 94 Q CA 1.620 57.540 55.803 0.195 0.000 0.863 94 Q CB 0.122 29.023 28.738 0.272 0.000 0.944 94 Q HN 0.912 nan 8.270 nan 0.000 0.465 95 A N -0.883 122.091 122.820 0.257 0.000 2.566 95 A HA 0.906 5.227 4.320 0.001 0.000 0.292 95 A C -1.539 176.138 177.584 0.155 0.000 1.112 95 A CA -0.242 51.922 52.037 0.211 0.000 0.707 95 A CB 1.623 20.826 19.000 0.339 0.000 1.302 95 A HN 0.098 nan 8.150 nan 0.000 0.409 96 A N 0.258 123.130 122.820 0.087 0.000 2.574 96 A HA 0.728 5.049 4.320 0.001 0.000 0.297 96 A C -1.381 176.196 177.584 -0.012 0.000 1.062 96 A CA -0.300 51.760 52.037 0.038 0.000 0.686 96 A CB 0.887 19.890 19.000 0.006 0.000 1.285 96 A HN 0.794 nan 8.150 nan 0.000 0.403 97 I N 1.968 122.504 120.570 -0.056 0.000 2.362 97 I HA 0.374 4.545 4.170 0.001 0.000 0.289 97 I C -0.741 175.329 176.117 -0.078 0.000 0.994 97 I CA -0.873 60.370 61.300 -0.095 0.000 1.158 97 I CB 1.918 39.794 38.000 -0.207 0.000 1.315 97 I HN 0.329 nan 8.210 nan 0.000 0.451 98 V N 7.588 127.492 119.914 -0.017 0.000 2.348 98 V HA 0.285 4.406 4.120 0.001 0.000 0.270 98 V C 0.126 176.280 176.094 0.100 0.000 1.037 98 V CA -0.592 61.719 62.300 0.018 0.000 0.872 98 V CB 1.419 33.306 31.823 0.107 0.000 1.002 98 V HN 0.373 nan 8.190 nan 0.000 0.464 99 V N 6.771 126.720 119.914 0.059 0.000 2.427 99 V HA 0.538 4.658 4.120 0.001 0.000 0.286 99 V C -0.416 175.788 176.094 0.183 0.000 1.034 99 V CA -0.574 61.764 62.300 0.062 0.000 0.893 99 V CB 1.186 33.006 31.823 -0.005 0.000 0.982 99 V HN 0.862 nan 8.190 nan 0.000 0.452 100 Y N 1.323 121.718 120.300 0.160 0.000 2.633 100 Y HA 0.757 5.307 4.550 0.001 0.000 0.339 100 Y C -0.629 175.363 175.900 0.153 0.000 1.045 100 Y CA -1.617 56.594 58.100 0.186 0.000 1.098 100 Y CB 1.386 40.018 38.460 0.288 0.000 1.296 100 Y HN 0.502 nan 8.280 nan 0.000 0.494 101 D N 1.718 122.281 120.400 0.272 0.000 2.198 101 D HA 0.181 4.822 4.640 0.001 0.000 0.245 101 D C 1.010 177.470 176.300 0.266 0.000 1.079 101 D CA -0.360 53.725 54.000 0.142 0.000 0.854 101 D CB 1.583 42.469 40.800 0.144 0.000 1.148 101 D HN 0.825 nan 8.370 nan 0.000 0.456 102 I N 1.154 121.795 120.570 0.119 0.000 2.493 102 I HA -0.120 4.051 4.170 0.001 0.000 0.254 102 I C 1.710 177.903 176.117 0.128 0.000 1.160 102 I CA 1.238 62.645 61.300 0.179 0.000 1.445 102 I CB -0.410 37.651 38.000 0.102 0.000 1.086 102 I HN 0.314 nan 8.210 nan 0.000 0.433 103 T N -1.841 112.774 114.554 0.101 0.000 3.129 103 T HA 0.082 4.433 4.350 0.001 0.000 0.251 103 T C 0.714 175.466 174.700 0.087 0.000 1.117 103 T CA -0.128 62.019 62.100 0.077 0.000 1.034 103 T CB -0.541 68.364 68.868 0.061 0.000 0.968 103 T HN 0.366 nan 8.240 nan 0.000 0.526 104 N N 1.379 120.153 118.700 0.125 0.000 2.483 104 N HA 0.195 4.936 4.740 0.001 0.000 0.267 104 N C 0.489 176.087 175.510 0.147 0.000 0.998 104 N CA -0.383 52.744 53.050 0.128 0.000 0.918 104 N CB 1.965 40.539 38.487 0.144 0.000 1.215 104 N HN 0.395 nan 8.380 nan 0.000 0.500 105 E N 2.509 122.770 120.200 0.102 0.000 2.072 105 E HA -0.187 4.164 4.350 0.001 0.000 0.191 105 E C 1.018 177.694 176.600 0.125 0.000 0.985 105 E CA 0.930 57.393 56.400 0.104 0.000 0.801 105 E CB 0.219 29.956 29.700 0.061 0.000 0.750 105 E HN 0.739 nan 8.360 nan 0.000 0.452 106 E N 0.616 120.870 120.200 0.090 0.000 2.038 106 E HA -0.213 4.137 4.350 0.001 0.000 0.195 106 E C 2.137 178.783 176.600 0.078 0.000 1.000 106 E CA 1.886 58.323 56.400 0.061 0.000 0.803 106 E CB -0.200 29.530 29.700 0.050 0.000 0.750 106 E HN 0.279 nan 8.360 nan 0.000 0.448 107 S N -0.027 115.755 115.700 0.138 0.000 2.419 107 S HA -0.188 4.283 4.470 0.001 0.000 0.235 107 S C 1.907 176.635 174.600 0.215 0.000 1.019 107 S CA 1.053 59.364 58.200 0.186 0.000 0.982 107 S CB -0.679 62.664 63.200 0.239 0.000 0.789 107 S HN 0.422 nan 8.310 nan 0.000 0.490 108 F N 3.051 122.997 119.950 -0.006 0.000 2.113 108 F HA 0.190 4.718 4.527 0.001 0.000 0.297 108 F C 2.539 178.196 175.800 -0.237 0.000 1.103 108 F CA 0.609 58.458 58.000 -0.251 0.000 1.248 108 F CB -1.130 37.624 39.000 -0.411 0.000 0.999 108 F HN 0.284 nan 8.300 nan 0.000 0.475 109 A N 0.458 123.083 122.820 -0.325 0.000 1.902 109 A HA -0.205 4.116 4.320 0.001 0.000 0.217 109 A C 2.250 179.674 177.584 -0.268 0.000 1.181 109 A CA 1.759 53.560 52.037 -0.392 0.000 0.623 109 A CB -0.841 18.029 19.000 -0.218 0.000 0.818 109 A HN 0.391 nan 8.150 nan 0.000 0.443 110 R N 0.311 120.732 120.500 -0.131 0.000 2.119 110 R HA -0.157 4.183 4.340 0.001 0.000 0.246 110 R C 2.061 178.368 176.300 0.011 0.000 1.146 110 R CA 2.170 58.221 56.100 -0.081 0.000 0.962 110 R CB -0.792 29.521 30.300 0.023 0.000 0.863 110 R HN 0.417 nan 8.270 nan 0.000 0.442 111 A N 0.344 123.198 122.820 0.057 0.000 1.930 111 A HA -0.127 4.194 4.320 0.001 0.000 0.217 111 A C 1.969 179.588 177.584 0.059 0.000 1.175 111 A CA 1.631 53.775 52.037 0.177 0.000 0.627 111 A CB -0.370 18.759 19.000 0.214 0.000 0.815 111 A HN 0.406 nan 8.150 nan 0.000 0.443 112 K N -0.219 120.047 120.400 -0.223 0.000 2.057 112 K HA -0.122 4.199 4.320 0.001 0.000 0.206 112 K C 1.830 178.393 176.600 -0.062 0.000 1.050 112 K CA 1.527 57.690 56.287 -0.206 0.000 0.935 112 K CB -0.322 31.837 32.500 -0.569 0.000 0.715 112 K HN 0.596 nan 8.250 nan 0.000 0.439 113 N N -0.065 118.563 118.700 -0.120 0.000 2.069 113 N HA -0.187 4.554 4.740 0.001 0.000 0.191 113 N C 1.689 177.178 175.510 -0.035 0.000 1.031 113 N CA 1.213 54.190 53.050 -0.122 0.000 0.852 113 N CB -0.130 38.215 38.487 -0.238 0.000 1.018 113 N HN 0.287 nan 8.380 nan 0.000 0.423 114 W N 0.921 122.202 121.300 -0.032 0.000 2.342 114 W HA -0.160 4.500 4.660 0.000 0.000 0.297 114 W C 2.163 178.669 176.519 -0.021 0.000 1.213 114 W CA 0.311 57.651 57.345 -0.007 0.000 1.251 114 W CB -0.287 29.177 29.460 0.008 0.000 1.136 114 W HN -0.103 nan 8.180 nan 0.000 0.526 115 V N 0.321 120.381 119.914 0.243 0.000 2.358 115 V HA -0.299 3.822 4.120 0.001 0.000 0.246 115 V C 2.277 178.421 176.094 0.085 0.000 1.047 115 V CA 1.802 64.187 62.300 0.142 0.000 1.035 115 V CB -0.766 31.154 31.823 0.162 0.000 0.658 115 V HN 0.124 nan 8.190 nan 0.000 0.452 116 K N -0.109 120.335 120.400 0.074 0.000 2.057 116 K HA -0.234 4.087 4.320 0.001 0.000 0.206 116 K C 2.268 178.888 176.600 0.034 0.000 1.050 116 K CA 1.784 58.094 56.287 0.038 0.000 0.935 116 K CB -0.116 32.393 32.500 0.015 0.000 0.715 116 K HN 0.562 nan 8.250 nan 0.000 0.439 117 E N 0.648 120.882 120.200 0.057 0.000 2.118 117 E HA -0.203 4.148 4.350 0.001 0.000 0.195 117 E C 2.013 178.615 176.600 0.003 0.000 0.992 117 E CA 1.007 57.451 56.400 0.074 0.000 0.804 117 E CB 0.014 29.815 29.700 0.169 0.000 0.741 117 E HN 0.266 nan 8.360 nan 0.000 0.458 118 L N 0.162 121.362 121.223 -0.038 0.000 2.109 118 L HA -0.152 4.189 4.340 0.001 0.000 0.207 118 L C 2.642 179.467 176.870 -0.075 0.000 1.086 118 L CA 1.021 55.765 54.840 -0.160 0.000 0.760 118 L CB -0.235 41.740 42.059 -0.140 0.000 0.910 118 L HN 0.158 nan 8.230 nan 0.000 0.437 119 Q N -0.055 119.729 119.800 -0.026 0.000 2.224 119 Q HA -0.191 4.150 4.340 0.001 0.000 0.203 119 Q C 2.141 178.138 176.000 -0.006 0.000 0.970 119 Q CA 1.471 57.265 55.803 -0.015 0.000 0.865 119 Q CB 0.109 28.842 28.738 -0.008 0.000 0.922 119 Q HN 0.558 nan 8.270 nan 0.000 0.445 120 R N -1.624 118.878 120.500 0.003 0.000 2.250 120 R HA 0.123 4.464 4.340 0.001 0.000 0.194 120 R C 1.677 177.997 176.300 0.033 0.000 0.927 120 R CA 0.306 56.416 56.100 0.016 0.000 1.052 120 R CB 0.064 30.376 30.300 0.019 0.000 1.055 120 R HN -0.000 nan 8.270 nan 0.000 0.537 121 Q N 1.011 120.835 119.800 0.039 0.000 2.349 121 Q HA 0.343 4.684 4.340 0.001 0.000 0.209 121 Q C 0.430 176.504 176.000 0.124 0.000 0.920 121 Q CA 0.774 56.639 55.803 0.104 0.000 0.901 121 Q CB 0.724 29.575 28.738 0.187 0.000 1.021 121 Q HN 0.433 nan 8.270 nan 0.000 0.519 122 A N -0.136 122.696 122.820 0.020 0.000 2.249 122 A HA 0.482 4.803 4.320 0.001 0.000 0.281 122 A C 0.006 177.625 177.584 0.058 0.000 1.127 122 A CA -0.453 51.605 52.037 0.035 0.000 0.833 122 A CB 0.300 19.234 19.000 -0.111 0.000 1.140 122 A HN 0.251 nan 8.150 nan 0.000 0.502 123 S N 1.781 117.524 115.700 0.071 0.000 2.558 123 S HA 0.116 4.587 4.470 0.001 0.000 0.291 123 S C -1.277 173.342 174.600 0.031 0.000 1.306 123 S CA 0.018 58.250 58.200 0.053 0.000 1.056 123 S CB 0.240 63.475 63.200 0.060 0.000 0.836 123 S HN 0.652 nan 8.310 nan 0.000 0.504 124 P HA -0.114 nan 4.420 nan 0.000 0.217 124 P C 0.047 177.353 177.300 0.009 0.000 1.150 124 P CA 1.173 64.281 63.100 0.014 0.000 0.832 124 P CB -0.223 31.485 31.700 0.013 0.000 0.787 125 N N -0.103 118.606 118.700 0.014 0.000 2.714 125 N HA 0.212 4.952 4.740 0.001 0.000 0.298 125 N C -0.000 175.519 175.510 0.014 0.000 1.298 125 N CA -0.450 52.606 53.050 0.009 0.000 1.007 125 N CB -0.665 37.828 38.487 0.009 0.000 1.318 125 N HN 0.227 nan 8.380 nan 0.000 0.516 126 I N 0.175 120.754 120.570 0.016 0.000 2.385 126 I HA 0.302 4.472 4.170 0.001 0.000 0.294 126 I C -0.613 175.512 176.117 0.013 0.000 0.988 126 I CA -1.084 60.232 61.300 0.027 0.000 1.265 126 I CB 1.202 39.219 38.000 0.029 0.000 1.388 126 I HN -0.124 nan 8.210 nan 0.000 0.480 127 V N 8.715 128.640 119.914 0.019 0.000 2.372 127 V HA 0.233 4.354 4.120 0.001 0.000 0.261 127 V C 0.361 176.462 176.094 0.011 0.000 1.055 127 V CA -0.182 62.120 62.300 0.003 0.000 0.930 127 V CB 0.408 32.221 31.823 -0.017 0.000 1.031 127 V HN 0.450 nan 8.190 nan 0.000 0.479 128 I N 4.738 125.308 120.570 -0.001 0.000 2.325 128 I HA 0.609 4.779 4.170 0.001 0.000 0.291 128 I C 0.601 176.722 176.117 0.006 0.000 1.019 128 I CA -0.037 61.265 61.300 0.002 0.000 1.302 128 I CB 1.320 39.319 38.000 -0.002 0.000 1.401 128 I HN 0.625 nan 8.210 nan 0.000 0.485 129 A N 6.898 129.721 122.820 0.005 0.000 2.320 129 A HA 0.804 5.125 4.320 0.001 0.000 0.334 129 A C -1.040 176.584 177.584 0.067 0.000 1.147 129 A CA -0.531 51.513 52.037 0.013 0.000 0.820 129 A CB 1.442 20.413 19.000 -0.049 0.000 1.218 129 A HN 0.631 nan 8.150 nan 0.000 0.482 130 L N 1.721 123.036 121.223 0.153 0.000 2.325 130 L HA 0.653 4.994 4.340 0.001 0.000 0.281 130 L C -0.088 176.967 176.870 0.309 0.000 1.004 130 L CA 0.120 55.145 54.840 0.308 0.000 0.823 130 L CB 1.814 44.156 42.059 0.471 0.000 1.236 130 L HN 0.580 nan 8.230 nan 0.000 0.415 131 S N 3.370 119.176 115.700 0.177 0.000 2.456 131 S HA 0.711 5.181 4.470 0.001 0.000 0.316 131 S C 0.196 174.615 174.600 -0.301 0.000 1.089 131 S CA -0.272 57.905 58.200 -0.038 0.000 1.101 131 S CB 0.850 63.982 63.200 -0.113 0.000 0.995 131 S HN 0.935 nan 8.310 nan 0.000 0.468 132 G N 4.424 113.011 108.800 -0.354 0.000 2.770 132 G HA2 0.212 4.173 3.960 0.001 0.000 0.307 132 G HA3 0.212 4.173 3.960 0.001 0.000 0.307 132 G C 0.039 174.710 174.900 -0.382 0.000 0.863 132 G CA -0.547 44.090 45.100 -0.771 0.000 1.595 132 G HN 0.698 nan 8.290 nan 0.000 0.496 133 N N 1.127 119.608 118.700 -0.365 0.000 2.381 133 N HA 0.203 4.944 4.740 0.001 0.000 0.254 133 N C 0.840 176.285 175.510 -0.107 0.000 1.264 133 N CA -0.301 52.645 53.050 -0.173 0.000 0.942 133 N CB 0.364 38.783 38.487 -0.113 0.000 1.190 133 N HN 0.452 nan 8.380 nan 0.000 0.495 134 K N -0.791 119.567 120.400 -0.069 0.000 3.129 134 K HA -0.221 4.099 4.320 0.001 0.000 0.273 134 K C 0.436 177.015 176.600 -0.036 0.000 1.123 134 K CA 0.544 56.806 56.287 -0.041 0.000 0.800 134 K CB -2.028 30.471 32.500 -0.001 0.000 1.238 134 K HN 0.535 nan 8.250 nan 0.000 0.492 135 A N 1.712 124.502 122.820 -0.050 0.000 1.972 135 A HA -0.234 4.087 4.320 0.001 0.000 0.219 135 A C 2.002 179.568 177.584 -0.030 0.000 1.169 135 A CA 1.868 53.889 52.037 -0.027 0.000 0.635 135 A CB -0.282 18.699 19.000 -0.031 0.000 0.810 135 A HN 0.647 nan 8.150 nan 0.000 0.446 136 D N 0.793 121.162 120.400 -0.052 0.000 2.149 136 D HA -0.206 4.435 4.640 0.001 0.000 0.194 136 D C 0.879 177.162 176.300 -0.029 0.000 1.001 136 D CA 1.004 54.973 54.000 -0.052 0.000 0.849 136 D CB -0.697 40.056 40.800 -0.078 0.000 0.939 136 D HN 0.477 nan 8.370 nan 0.000 0.449 137 L N 1.308 122.521 121.223 -0.018 0.000 2.511 137 L HA 0.213 4.554 4.340 0.001 0.000 0.239 137 L C 1.894 178.767 176.870 0.005 0.000 1.400 137 L CA -0.428 54.411 54.840 -0.002 0.000 1.226 137 L CB -0.167 41.898 42.059 0.009 0.000 1.475 137 L HN 0.008 nan 8.230 nan 0.000 0.428 138 A N 1.257 124.076 122.820 -0.001 0.000 2.178 138 A HA -0.201 4.120 4.320 0.001 0.000 0.218 138 A C 1.953 179.543 177.584 0.009 0.000 1.157 138 A CA 1.765 53.805 52.037 0.005 0.000 0.689 138 A CB -0.536 18.461 19.000 -0.005 0.000 0.787 138 A HN 0.813 nan 8.150 nan 0.000 0.465 139 N N -0.928 117.776 118.700 0.008 0.000 2.409 139 N HA -0.027 4.713 4.740 0.001 0.000 0.174 139 N C 1.190 176.709 175.510 0.016 0.000 1.037 139 N CA 0.901 53.956 53.050 0.010 0.000 0.898 139 N CB -0.225 38.266 38.487 0.007 0.000 1.010 139 N HN 0.365 nan 8.380 nan 0.000 0.445 140 K N 0.068 120.480 120.400 0.019 0.000 2.404 140 K HA 0.107 4.428 4.320 0.001 0.000 0.194 140 K C 0.207 176.826 176.600 0.031 0.000 1.023 140 K CA -0.392 55.911 56.287 0.026 0.000 1.094 140 K CB 0.282 32.800 32.500 0.029 0.000 0.841 140 K HN 0.172 nan 8.250 nan 0.000 0.523 141 R N 0.601 121.119 120.500 0.030 0.000 2.697 141 R HA -0.065 4.276 4.340 0.001 0.000 0.265 141 R C 0.298 176.617 176.300 0.033 0.000 1.009 141 R CA 0.806 56.928 56.100 0.037 0.000 1.099 141 R CB 0.414 30.736 30.300 0.036 0.000 0.965 141 R HN 0.197 nan 8.270 nan 0.000 0.428 142 A N 3.648 126.488 122.820 0.033 0.000 2.710 142 A HA 0.212 4.533 4.320 0.001 0.000 0.212 142 A C -0.854 176.718 177.584 -0.021 0.000 1.358 142 A CA -0.325 51.722 52.037 0.016 0.000 1.048 142 A CB 0.719 19.736 19.000 0.030 0.000 1.345 142 A HN 0.356 nan 8.150 nan 0.000 0.583 143 V N 1.737 121.633 119.914 -0.029 0.000 2.459 143 V HA 0.336 4.457 4.120 0.001 0.000 0.295 143 V C -0.868 175.173 176.094 -0.087 0.000 1.029 143 V CA -0.882 61.326 62.300 -0.153 0.000 0.874 143 V CB 1.752 33.452 31.823 -0.205 0.000 0.985 143 V HN 0.398 nan 8.190 nan 0.000 0.438 144 D N 2.814 123.130 120.400 -0.140 0.000 2.325 144 D HA 0.073 4.714 4.640 0.001 0.000 0.251 144 D C 0.772 177.068 176.300 -0.007 0.000 1.196 144 D CA -0.134 53.847 54.000 -0.031 0.000 0.866 144 D CB 0.985 41.762 40.800 -0.037 0.000 1.101 144 D HN 0.442 nan 8.370 nan 0.000 0.476 145 F N 4.088 124.047 119.950 0.014 0.000 2.027 145 F HA -0.316 4.212 4.527 0.001 0.000 0.297 145 F C 2.122 177.955 175.800 0.055 0.000 1.129 145 F CA 1.677 59.752 58.000 0.125 0.000 1.195 145 F CB 0.140 39.237 39.000 0.162 0.000 0.960 145 F HN 0.410 nan 8.300 nan 0.000 0.485 146 Q N 0.422 120.372 119.800 0.250 0.000 2.096 146 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 146 Q C 2.252 178.217 176.000 -0.058 0.000 0.982 146 Q CA 1.933 57.807 55.803 0.118 0.000 0.850 146 Q CB -0.753 28.094 28.738 0.182 0.000 0.901 146 Q HN 0.710 nan 8.270 nan 0.000 0.422 147 E N 0.232 120.391 120.200 -0.068 0.000 2.049 147 E HA -0.225 4.125 4.350 0.001 0.000 0.198 147 E C 1.838 178.342 176.600 -0.160 0.000 1.007 147 E CA 1.424 57.769 56.400 -0.091 0.000 0.809 147 E CB -0.060 29.576 29.700 -0.107 0.000 0.749 147 E HN 0.291 nan 8.360 nan 0.000 0.450 148 A N 0.454 123.037 122.820 -0.395 0.000 1.933 148 A HA -0.238 4.083 4.320 0.001 0.000 0.218 148 A C 2.121 179.216 177.584 -0.816 0.000 1.175 148 A CA 1.773 53.423 52.037 -0.645 0.000 0.628 148 A CB -0.604 17.716 19.000 -1.134 0.000 0.814 148 A HN 0.368 nan 8.150 nan 0.000 0.444 149 Q N 0.314 119.665 119.800 -0.749 0.000 2.046 149 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 149 Q C 2.205 178.105 176.000 -0.167 0.000 0.975 149 Q CA 2.322 57.880 55.803 -0.408 0.000 0.836 149 Q CB -0.516 28.059 28.738 -0.272 0.000 0.896 149 Q HN 0.532 nan 8.270 nan 0.000 0.428 150 S N -0.270 115.367 115.700 -0.105 0.000 2.348 150 S HA -0.174 4.297 4.470 0.001 0.000 0.221 150 S C 1.558 176.141 174.600 -0.028 0.000 1.033 150 S CA 1.203 59.382 58.200 -0.035 0.000 1.010 150 S CB -0.797 62.403 63.200 -0.001 0.000 0.891 150 S HN 0.583 nan 8.310 nan 0.000 0.442 151 Y N 2.787 123.019 120.300 -0.114 0.000 2.102 151 Y HA -0.312 4.238 4.550 0.001 0.000 0.280 151 Y C 2.416 178.262 175.900 -0.090 0.000 1.178 151 Y CA 1.177 59.221 58.100 -0.094 0.000 1.146 151 Y CB -1.046 37.369 38.460 -0.075 0.000 0.968 151 Y HN 0.197 nan 8.280 nan 0.000 0.504 152 A N 0.271 122.892 122.820 -0.333 0.000 1.883 152 A HA -0.228 4.093 4.320 0.001 0.000 0.217 152 A C 2.062 179.508 177.584 -0.231 0.000 1.186 152 A CA 2.104 53.954 52.037 -0.311 0.000 0.624 152 A CB -0.967 17.994 19.000 -0.066 0.000 0.822 152 A HN 0.614 nan 8.150 nan 0.000 0.444 153 D N 0.450 120.767 120.400 -0.139 0.000 2.097 153 D HA -0.132 4.509 4.640 0.001 0.000 0.195 153 D C 1.114 177.349 176.300 -0.108 0.000 0.989 153 D CA 1.486 55.435 54.000 -0.084 0.000 0.827 153 D CB -0.568 40.208 40.800 -0.041 0.000 0.966 153 D HN 0.454 nan 8.370 nan 0.000 0.456 154 D N 0.480 120.803 120.400 -0.128 0.000 2.351 154 D HA -0.078 4.563 4.640 0.001 0.000 0.216 154 D C 1.000 177.209 176.300 -0.152 0.000 0.968 154 D CA 0.595 54.530 54.000 -0.109 0.000 0.899 154 D CB -0.093 40.664 40.800 -0.072 0.000 0.907 154 D HN 0.290 nan 8.370 nan 0.000 0.514 155 N N -0.378 118.175 118.700 -0.245 0.000 2.170 155 N HA -0.001 4.740 4.740 0.001 0.000 0.222 155 N C -0.369 175.035 175.510 -0.175 0.000 1.218 155 N CA 0.033 52.930 53.050 -0.255 0.000 0.889 155 N CB 1.141 39.333 38.487 -0.493 0.000 1.083 155 N HN -0.203 nan 8.380 nan 0.000 0.520 156 S N 0.681 116.301 115.700 -0.134 0.000 3.672 156 S HA -0.133 4.338 4.470 0.001 0.000 0.319 156 S C 0.313 174.867 174.600 -0.077 0.000 1.151 156 S CA 0.465 58.615 58.200 -0.083 0.000 0.911 156 S CB -1.736 61.426 63.200 -0.062 0.000 0.939 156 S HN 0.324 nan 8.310 nan 0.000 0.524 157 L N -0.083 121.080 121.223 -0.101 0.000 2.472 157 L HA 0.602 4.943 4.340 0.001 0.000 0.256 157 L C 0.577 177.448 176.870 0.003 0.000 1.111 157 L CA -0.813 53.994 54.840 -0.055 0.000 0.800 157 L CB 0.334 42.344 42.059 -0.082 0.000 1.286 157 L HN 0.211 nan 8.230 nan 0.000 0.479 158 L N 1.118 122.367 121.223 0.043 0.000 2.637 158 L HA 0.357 4.698 4.340 0.001 0.000 0.241 158 L C -0.479 176.455 176.870 0.106 0.000 1.398 158 L CA -0.207 54.665 54.840 0.053 0.000 0.895 158 L CB 0.071 42.136 42.059 0.011 0.000 1.183 158 L HN 0.215 nan 8.230 nan 0.000 0.497 159 F N 3.355 123.297 119.950 -0.013 0.000 2.490 159 F HA 0.515 5.042 4.527 0.001 0.000 0.336 159 F C 0.042 175.846 175.800 0.005 0.000 1.178 159 F CA 0.049 58.052 58.000 0.005 0.000 1.301 159 F CB 0.593 39.577 39.000 -0.028 0.000 1.175 159 F HN 0.424 nan 8.300 nan 0.000 0.593 160 M N 4.871 123.798 119.600 -1.122 0.000 2.482 160 M HA 0.101 4.582 4.480 0.001 0.000 0.196 160 M C -1.504 174.352 176.300 -0.740 0.000 0.921 160 M CA -0.241 54.596 55.300 -0.772 0.000 0.774 160 M CB 0.841 33.265 32.600 -0.293 0.000 2.510 160 M HN 0.699 nan 8.290 nan 0.000 0.414 161 E N 2.248 122.067 120.200 -0.634 0.000 2.404 161 E HA 0.468 4.819 4.350 0.001 0.000 0.261 161 E C -0.079 176.419 176.600 -0.171 0.000 1.074 161 E CA 0.390 56.628 56.400 -0.270 0.000 0.917 161 E CB 1.149 30.849 29.700 0.000 0.000 0.965 161 E HN 0.644 nan 8.360 nan 0.000 0.433 162 T N -1.711 112.760 114.554 -0.139 0.000 2.787 162 T HA 0.538 4.888 4.350 0.001 0.000 0.297 162 T C -0.695 173.944 174.700 -0.102 0.000 1.221 162 T CA -0.984 61.050 62.100 -0.110 0.000 1.006 162 T CB 1.828 70.634 68.868 -0.103 0.000 1.328 162 T HN 0.259 nan 8.240 nan 0.000 0.509 163 S N -0.752 114.885 115.700 -0.105 0.000 2.680 163 S HA 0.580 5.051 4.470 0.001 0.000 0.262 163 S C 0.926 175.412 174.600 -0.190 0.000 1.138 163 S CA -0.055 58.060 58.200 -0.142 0.000 1.072 163 S CB 0.567 63.679 63.200 -0.147 0.000 1.097 163 S HN 1.257 nan 8.310 nan 0.000 0.468 164 A N 4.662 127.364 122.820 -0.197 0.000 2.070 164 A HA -0.008 4.312 4.320 0.001 0.000 0.220 164 A C 1.987 179.181 177.584 -0.650 0.000 1.159 164 A CA 1.528 53.431 52.037 -0.223 0.000 0.656 164 A CB -0.338 18.649 19.000 -0.021 0.000 0.800 164 A HN 0.783 nan 8.150 nan 0.000 0.453 165 K N -0.339 119.496 120.400 -0.940 0.000 1.984 165 K HA -0.132 4.189 4.320 0.001 0.000 0.209 165 K C 2.001 178.226 176.600 -0.625 0.000 1.046 165 K CA 1.891 57.357 56.287 -1.368 0.000 0.934 165 K CB -0.268 31.726 32.500 -0.842 0.000 0.717 165 K HN 0.565 nan 8.250 nan 0.000 0.438 166 T N -2.534 111.803 114.554 -0.362 0.000 3.129 166 T HA 0.045 4.396 4.350 0.001 0.000 0.251 166 T C 0.892 175.495 174.700 -0.163 0.000 1.117 166 T CA 0.751 62.725 62.100 -0.210 0.000 1.034 166 T CB 0.112 68.891 68.868 -0.148 0.000 0.968 166 T HN 0.286 nan 8.240 nan 0.000 0.526 167 S N -0.372 115.220 115.700 -0.181 0.000 3.084 167 S HA -0.202 4.269 4.470 0.001 0.000 0.277 167 S C 0.245 174.800 174.600 -0.075 0.000 1.295 167 S CA 0.615 58.750 58.200 -0.109 0.000 1.170 167 S CB -2.178 60.972 63.200 -0.084 0.000 1.412 167 S HN 0.810 nan 8.310 nan 0.000 0.669 168 M N 1.853 121.399 119.600 -0.089 0.000 2.246 168 M HA 0.125 4.606 4.480 0.001 0.000 0.350 168 M C 0.952 177.219 176.300 -0.055 0.000 1.406 168 M CA 0.896 56.155 55.300 -0.068 0.000 1.089 168 M CB -0.160 32.393 32.600 -0.077 0.000 1.782 168 M HN 0.462 nan 8.290 nan 0.000 0.457 169 N N 2.224 120.901 118.700 -0.038 0.000 2.765 169 N HA -0.194 4.547 4.740 0.001 0.000 0.248 169 N C 0.714 176.222 175.510 -0.003 0.000 1.063 169 N CA 1.071 54.103 53.050 -0.031 0.000 0.862 169 N CB -1.355 37.094 38.487 -0.063 0.000 1.145 169 N HN 0.580 nan 8.380 nan 0.000 0.581 170 V N 0.359 120.285 119.914 0.020 0.000 2.295 170 V HA -0.209 3.911 4.120 0.001 0.000 0.246 170 V C 2.036 178.233 176.094 0.173 0.000 1.049 170 V CA 2.355 64.711 62.300 0.094 0.000 1.024 170 V CB -0.379 31.490 31.823 0.077 0.000 0.648 170 V HN 0.347 nan 8.190 nan 0.000 0.447 171 N N 0.114 118.888 118.700 0.124 0.000 2.171 171 N HA -0.133 4.608 4.740 0.001 0.000 0.184 171 N C 1.824 177.403 175.510 0.116 0.000 1.021 171 N CA 1.193 54.336 53.050 0.154 0.000 0.854 171 N CB -0.179 38.386 38.487 0.128 0.000 0.994 171 N HN 0.585 nan 8.380 nan 0.000 0.426 172 E N 0.760 121.003 120.200 0.073 0.000 2.150 172 E HA -0.160 4.191 4.350 0.001 0.000 0.193 172 E C 1.989 178.611 176.600 0.038 0.000 0.985 172 E CA 0.621 57.051 56.400 0.051 0.000 0.814 172 E CB -0.516 29.196 29.700 0.020 0.000 0.752 172 E HN 0.495 nan 8.360 nan 0.000 0.466 173 I N -0.077 120.502 120.570 0.015 0.000 2.233 173 I HA -0.215 3.955 4.170 0.001 0.000 0.243 173 I C 2.048 178.124 176.117 -0.069 0.000 1.093 173 I CA 0.854 62.119 61.300 -0.058 0.000 1.380 173 I CB -0.043 37.876 38.000 -0.136 0.000 1.067 173 I HN -0.165 nan 8.210 nan 0.000 0.413 174 F N 0.199 120.030 119.950 -0.199 0.000 2.065 174 F HA -0.318 4.210 4.527 0.001 0.000 0.298 174 F C 2.457 178.296 175.800 0.064 0.000 1.112 174 F CA 1.868 59.740 58.000 -0.213 0.000 1.212 174 F CB -0.718 37.646 39.000 -1.061 0.000 0.975 174 F HN 0.082 nan 8.300 nan 0.000 0.476 175 M N 0.234 119.972 119.600 0.229 0.000 2.108 175 M HA -0.192 4.289 4.480 0.001 0.000 0.261 175 M C 2.372 178.746 176.300 0.124 0.000 1.066 175 M CA 1.777 57.213 55.300 0.227 0.000 1.107 175 M CB -1.154 31.544 32.600 0.163 0.000 1.356 175 M HN 0.147 nan 8.290 nan 0.000 0.406 176 A N -0.426 122.435 122.820 0.068 0.000 1.948 176 A HA -0.198 4.123 4.320 0.001 0.000 0.220 176 A C 2.234 179.816 177.584 -0.003 0.000 1.177 176 A CA 1.931 53.981 52.037 0.021 0.000 0.636 176 A CB -1.033 17.967 19.000 0.000 0.000 0.815 176 A HN 0.525 nan 8.150 nan 0.000 0.449 177 I N -0.578 119.996 120.570 0.007 0.000 2.233 177 I HA -0.208 3.963 4.170 0.001 0.000 0.243 177 I C 2.958 178.966 176.117 -0.182 0.000 1.093 177 I CA 0.892 62.163 61.300 -0.049 0.000 1.380 177 I CB -0.332 37.681 38.000 0.022 0.000 1.067 177 I HN 0.335 nan 8.210 nan 0.000 0.413 178 A N 1.740 124.465 122.820 -0.158 0.000 1.948 178 A HA -0.272 4.049 4.320 0.001 0.000 0.220 178 A C 2.289 179.728 177.584 -0.242 0.000 1.177 178 A CA 2.341 54.165 52.037 -0.355 0.000 0.636 178 A CB -0.632 18.324 19.000 -0.073 0.000 0.815 178 A HN 0.589 nan 8.150 nan 0.000 0.449 179 K N -0.800 119.534 120.400 -0.109 0.000 2.361 179 K HA 0.082 4.402 4.320 0.001 0.000 0.196 179 K C 1.649 178.197 176.600 -0.086 0.000 1.039 179 K CA 1.171 57.413 56.287 -0.075 0.000 1.001 179 K CB -0.083 32.403 32.500 -0.025 0.000 0.795 179 K HN 0.319 nan 8.250 nan 0.000 0.495 180 K N 1.181 121.520 120.400 -0.101 0.000 2.444 180 K HA 0.155 4.475 4.320 0.001 0.000 0.193 180 K C -0.333 176.200 176.600 -0.112 0.000 1.024 180 K CA -0.160 56.076 56.287 -0.085 0.000 1.077 180 K CB 0.111 32.571 32.500 -0.066 0.000 0.833 180 K HN 0.129 nan 8.250 nan 0.000 0.517 181 L N 2.355 123.473 121.223 -0.174 0.000 2.276 181 L HA 0.223 4.564 4.340 0.001 0.000 0.286 181 L C -1.273 175.519 176.870 -0.128 0.000 1.061 181 L CA -1.547 53.178 54.840 -0.191 0.000 0.807 181 L CB 1.087 42.925 42.059 -0.368 0.000 1.177 181 L HN 0.114 nan 8.230 nan 0.000 0.429 182 P HA 0.070 nan 4.420 nan 0.000 0.196 182 P C 0.452 177.725 177.300 -0.045 0.000 1.166 182 P CA 0.145 63.214 63.100 -0.053 0.000 0.854 182 P CB 0.378 32.058 31.700 -0.034 0.000 0.701 183 K N -0.729 119.655 120.400 -0.027 0.000 1.791 183 K HA -0.187 4.134 4.320 0.001 0.000 0.140 183 K C 0.540 177.135 176.600 -0.008 0.000 1.312 183 K CA 1.838 58.118 56.287 -0.011 0.000 0.382 183 K CB -1.739 30.755 32.500 -0.011 0.000 0.635 183 K HN 0.518 nan 8.250 nan 0.000 0.838 184 N N 0.000 118.698 118.700 -0.003 0.000 1.763 184 N HA 0.000 4.741 4.740 0.001 0.000 0.220 184 N CA 0.000 53.050 53.050 0.000 0.000 0.885 184 N CB 0.000 38.493 38.487 0.010 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667