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 1vdn_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQVYFDVEAD GQPIGRVVFK LYNDIVPKTA ENFRALCTGE KGFGYAGSPF DATA SEQUENCE HRVIPDFMLQ GGDFTAGNGT GGKSIYGGKF PDENFKKHHD RPGLLSMANA DATA SEQUENCE GPNTNGSQFF ITTVPCPWLD GKHVVFGEVV DGYDIVKKVE SLGSPSGATK DATA SEQUENCE ARIVVAKSGE L 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 Q N 1.366 121.210 119.800 0.074 0.000 2.365 3 Q HA 0.839 5.177 4.340 -0.004 0.000 0.269 3 Q C -0.245 175.839 176.000 0.140 0.000 1.061 3 Q CA -1.324 54.536 55.803 0.094 0.000 0.816 3 Q CB 2.725 31.508 28.738 0.075 0.000 1.325 3 Q HN 0.999 nan 8.270 nan 0.000 0.446 4 V N -1.174 118.853 119.914 0.187 0.000 3.102 4 V HA 0.800 4.918 4.120 -0.004 0.000 0.312 4 V C -1.292 174.969 176.094 0.278 0.000 1.135 4 V CA -0.940 61.478 62.300 0.195 0.000 1.022 4 V CB 1.501 33.420 31.823 0.160 0.000 1.056 4 V HN 0.836 nan 8.190 nan 0.000 0.436 5 Y N -0.754 119.638 120.300 0.154 0.000 2.615 5 Y HA 0.854 5.402 4.550 -0.004 0.000 0.341 5 Y C -1.654 174.452 175.900 0.343 0.000 1.089 5 Y CA -2.164 56.019 58.100 0.139 0.000 1.049 5 Y CB 1.923 40.433 38.460 0.083 0.000 1.296 5 Y HN 0.629 nan 8.280 nan 0.000 0.470 6 F N 1.532 121.703 119.950 0.368 0.000 2.529 6 F HA 0.316 4.841 4.527 -0.002 0.000 0.320 6 F C -0.841 175.157 175.800 0.330 0.000 1.118 6 F CA -1.110 57.066 58.000 0.294 0.000 0.915 6 F CB 1.935 41.162 39.000 0.378 0.000 1.161 6 F HN 0.498 nan 8.300 nan 0.000 0.445 7 D N 3.290 123.973 120.400 0.473 0.000 2.329 7 D HA 0.329 4.967 4.640 -0.004 0.000 0.232 7 D C -0.542 175.907 176.300 0.249 0.000 1.088 7 D CA 0.016 54.205 54.000 0.315 0.000 0.835 7 D CB 2.235 43.191 40.800 0.260 0.000 1.078 7 D HN 0.023 nan 8.370 nan 0.000 0.495 8 V N 3.039 123.086 119.914 0.221 0.000 2.481 8 V HA 0.336 4.454 4.120 -0.004 0.000 0.286 8 V C 0.442 176.611 176.094 0.124 0.000 1.042 8 V CA -0.561 61.858 62.300 0.198 0.000 0.928 8 V CB 1.676 33.604 31.823 0.175 0.000 0.986 8 V HN 0.368 nan 8.190 nan 0.000 0.462 9 E N 2.184 122.457 120.200 0.121 0.000 2.288 9 E HA 0.765 5.113 4.350 -0.004 0.000 0.268 9 E C -0.879 175.767 176.600 0.078 0.000 0.885 9 E CA -0.866 55.584 56.400 0.083 0.000 0.767 9 E CB 2.449 32.195 29.700 0.076 0.000 1.220 9 E HN 0.780 nan 8.360 nan 0.000 0.427 10 A N 2.716 125.567 122.820 0.052 0.000 2.310 10 A HA 0.426 4.744 4.320 -0.004 0.000 0.304 10 A C -0.635 176.972 177.584 0.038 0.000 1.231 10 A CA -0.557 51.507 52.037 0.044 0.000 0.799 10 A CB 0.400 19.414 19.000 0.022 0.000 1.162 10 A HN 0.724 nan 8.150 nan 0.000 0.486 11 D N 1.929 122.355 120.400 0.043 0.000 2.723 11 D HA -0.198 4.440 4.640 -0.004 0.000 0.236 11 D C 1.217 177.537 176.300 0.034 0.000 1.138 11 D CA 2.683 56.704 54.000 0.036 0.000 0.676 11 D CB -1.235 39.582 40.800 0.028 0.000 1.069 11 D HN 1.956 nan 8.370 nan 0.000 0.430 12 G N -1.004 107.820 108.800 0.040 0.000 2.184 12 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.264 12 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.264 12 G C 0.184 175.105 174.900 0.035 0.000 0.975 12 G CA 0.416 45.539 45.100 0.037 0.000 0.642 12 G HN 0.425 nan 8.290 nan 0.000 0.536 13 Q N 0.795 120.615 119.800 0.033 0.000 2.296 13 Q HA 0.372 4.710 4.340 -0.004 0.000 0.257 13 Q C -2.480 173.540 176.000 0.033 0.000 0.942 13 Q CA -1.751 54.069 55.803 0.028 0.000 0.939 13 Q CB 1.562 30.313 28.738 0.022 0.000 1.198 13 Q HN 0.186 nan 8.270 nan 0.000 0.429 14 P HA 0.029 nan 4.420 nan 0.000 0.267 14 P C 0.218 177.535 177.300 0.029 0.000 1.209 14 P CA 0.118 63.242 63.100 0.039 0.000 0.763 14 P CB 0.640 32.361 31.700 0.035 0.000 0.816 15 I N 1.607 122.196 120.570 0.033 0.000 3.939 15 I HA 0.342 4.510 4.170 -0.004 0.000 0.313 15 I C 1.179 177.304 176.117 0.012 0.000 1.274 15 I CA 0.732 62.041 61.300 0.015 0.000 1.301 15 I CB -0.757 37.245 38.000 0.004 0.000 1.105 15 I HN 0.536 nan 8.210 nan 0.000 0.427 16 G N 1.555 110.374 108.800 0.031 0.000 2.351 16 G HA2 0.070 4.028 3.960 -0.004 0.000 0.353 16 G HA3 0.070 4.028 3.960 -0.004 0.000 0.353 16 G C -0.958 173.977 174.900 0.057 0.000 1.358 16 G CA -1.016 44.099 45.100 0.025 0.000 0.995 16 G HN 0.138 nan 8.290 nan 0.000 0.611 17 R N -0.238 120.285 120.500 0.039 0.000 2.393 17 R HA 0.692 5.030 4.340 -0.004 0.000 0.310 17 R C -0.726 175.585 176.300 0.018 0.000 0.968 17 R CA -0.611 55.533 56.100 0.073 0.000 0.867 17 R CB 1.629 31.941 30.300 0.020 0.000 1.124 17 R HN 0.479 nan 8.270 nan 0.000 0.450 18 V N 5.346 125.280 119.914 0.034 0.000 2.435 18 V HA 0.377 4.495 4.120 -0.004 0.000 0.290 18 V C -0.372 175.511 176.094 -0.352 0.000 1.030 18 V CA -0.700 61.478 62.300 -0.204 0.000 0.881 18 V CB 1.728 33.391 31.823 -0.266 0.000 0.983 18 V HN 0.525 nan 8.190 nan 0.000 0.445 19 V N 5.375 125.028 119.914 -0.436 0.000 2.495 19 V HA 0.585 4.703 4.120 -0.004 0.000 0.298 19 V C -0.694 175.086 176.094 -0.524 0.000 1.031 19 V CA -0.522 61.585 62.300 -0.321 0.000 0.871 19 V CB 1.546 33.302 31.823 -0.112 0.000 0.988 19 V HN 0.673 nan 8.190 nan 0.000 0.432 20 F N 2.584 122.466 119.950 -0.114 0.000 2.522 20 F HA 0.596 5.120 4.527 -0.004 0.000 0.324 20 F C 0.143 175.847 175.800 -0.161 0.000 1.077 20 F CA -0.836 57.045 58.000 -0.197 0.000 0.944 20 F CB 1.771 40.572 39.000 -0.332 0.000 1.175 20 F HN 0.315 nan 8.300 nan 0.000 0.468 21 K N 3.923 124.312 120.400 -0.018 0.000 2.235 21 K HA 0.607 4.925 4.320 -0.004 0.000 0.266 21 K C -1.458 175.013 176.600 -0.214 0.000 0.980 21 K CA -0.392 55.859 56.287 -0.060 0.000 0.849 21 K CB 0.833 33.310 32.500 -0.039 0.000 1.098 21 K HN 0.728 nan 8.250 nan 0.000 0.445 22 L N 4.764 125.912 121.223 -0.125 0.000 2.343 22 L HA 0.295 4.633 4.340 -0.004 0.000 0.275 22 L C -0.205 176.644 176.870 -0.035 0.000 1.056 22 L CA -0.976 53.763 54.840 -0.169 0.000 0.804 22 L CB 1.006 43.078 42.059 0.020 0.000 1.203 22 L HN 0.703 nan 8.230 nan 0.000 0.440 23 Y N 2.284 122.601 120.300 0.029 0.000 2.830 23 Y HA 0.059 4.609 4.550 -0.001 0.000 0.371 23 Y C 1.303 177.229 175.900 0.044 0.000 1.246 23 Y CA -0.955 57.157 58.100 0.020 0.000 1.890 23 Y CB -0.466 37.994 38.460 -0.000 0.000 1.995 23 Y HN 0.638 nan 8.280 nan 0.000 0.430 24 N N 0.960 119.765 118.700 0.175 0.000 2.137 24 N HA -0.227 4.511 4.740 -0.004 0.000 0.190 24 N C 1.288 176.852 175.510 0.090 0.000 1.017 24 N CA 1.722 54.842 53.050 0.116 0.000 0.859 24 N CB -0.270 38.267 38.487 0.083 0.000 1.002 24 N HN 0.660 nan 8.380 nan 0.000 0.428 25 D N 0.774 121.224 120.400 0.083 0.000 2.219 25 D HA -0.094 4.544 4.640 -0.004 0.000 0.205 25 D C 1.858 178.178 176.300 0.033 0.000 0.970 25 D CA 0.636 54.662 54.000 0.045 0.000 0.851 25 D CB -0.226 40.590 40.800 0.027 0.000 0.943 25 D HN 0.378 nan 8.370 nan 0.000 0.488 26 I N 0.432 121.032 120.570 0.051 0.000 2.810 26 I HA -0.060 4.108 4.170 -0.004 0.000 0.262 26 I C 0.762 176.911 176.117 0.053 0.000 1.131 26 I CA 0.338 61.655 61.300 0.028 0.000 1.453 26 I CB 0.695 38.690 38.000 -0.008 0.000 1.161 26 I HN -0.116 nan 8.210 nan 0.000 0.444 27 V N -1.439 118.537 119.914 0.103 0.000 2.384 27 V HA 0.338 4.456 4.120 -0.004 0.000 0.257 27 V C -1.898 174.254 176.094 0.097 0.000 0.969 27 V CA -1.325 61.035 62.300 0.100 0.000 0.910 27 V CB 0.104 32.017 31.823 0.150 0.000 1.150 27 V HN -0.041 nan 8.190 nan 0.000 0.481 28 P HA -0.204 nan 4.420 nan 0.000 0.215 28 P C 1.466 178.793 177.300 0.044 0.000 1.153 28 P CA 1.580 64.711 63.100 0.052 0.000 0.853 28 P CB 0.613 32.331 31.700 0.029 0.000 0.788 29 K N -0.464 119.947 120.400 0.019 0.000 2.057 29 K HA -0.067 4.251 4.320 -0.004 0.000 0.206 29 K C 2.000 178.622 176.600 0.036 0.000 1.050 29 K CA 1.717 57.994 56.287 -0.018 0.000 0.935 29 K CB -0.374 32.035 32.500 -0.152 0.000 0.715 29 K HN 0.019 nan 8.250 nan 0.000 0.439 30 T N 0.584 115.192 114.554 0.090 0.000 2.812 30 T HA -0.031 4.317 4.350 -0.004 0.000 0.264 30 T C 1.859 176.511 174.700 -0.081 0.000 1.042 30 T CA 1.083 63.238 62.100 0.091 0.000 1.140 30 T CB -0.189 68.719 68.868 0.068 0.000 0.870 30 T HN 0.367 nan 8.240 nan 0.000 0.445 31 A N 1.667 124.499 122.820 0.020 0.000 1.902 31 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 31 A C 2.220 179.857 177.584 0.089 0.000 1.181 31 A CA 1.956 54.050 52.037 0.094 0.000 0.623 31 A CB -0.589 18.493 19.000 0.137 0.000 0.818 31 A HN 0.451 nan 8.150 nan 0.000 0.443 32 E N 0.771 121.004 120.200 0.055 0.000 2.077 32 E HA -0.217 4.130 4.350 -0.004 0.000 0.193 32 E C 1.780 178.349 176.600 -0.051 0.000 0.989 32 E CA 1.773 58.184 56.400 0.019 0.000 0.800 32 E CB -0.484 29.240 29.700 0.040 0.000 0.746 32 E HN 0.633 nan 8.360 nan 0.000 0.452 33 N N -0.812 117.845 118.700 -0.071 0.000 2.043 33 N HA -0.184 4.554 4.740 -0.004 0.000 0.193 33 N C 1.671 177.147 175.510 -0.057 0.000 1.037 33 N CA 1.650 54.594 53.050 -0.177 0.000 0.851 33 N CB -0.577 37.832 38.487 -0.130 0.000 1.027 33 N HN 0.268 nan 8.380 nan 0.000 0.422 34 F N 1.274 121.168 119.950 -0.093 0.000 2.134 34 F HA -0.023 4.502 4.527 -0.003 0.000 0.299 34 F C 2.622 178.433 175.800 0.018 0.000 1.097 34 F CA 1.264 59.287 58.000 0.039 0.000 1.264 34 F CB -0.278 38.754 39.000 0.054 0.000 1.001 34 F HN 0.022 nan 8.300 nan 0.000 0.479 35 R N 0.460 121.035 120.500 0.125 0.000 2.080 35 R HA -0.193 4.145 4.340 -0.004 0.000 0.236 35 R C 2.334 178.550 176.300 -0.139 0.000 1.137 35 R CA 1.535 57.645 56.100 0.018 0.000 0.943 35 R CB -0.787 29.536 30.300 0.038 0.000 0.846 35 R HN 0.361 nan 8.270 nan 0.000 0.431 36 A N 1.137 123.843 122.820 -0.190 0.000 1.933 36 A HA -0.119 4.199 4.320 -0.004 0.000 0.218 36 A C 2.250 179.580 177.584 -0.424 0.000 1.175 36 A CA 1.213 53.076 52.037 -0.291 0.000 0.628 36 A CB -0.489 18.318 19.000 -0.321 0.000 0.814 36 A HN 0.371 nan 8.150 nan 0.000 0.444 37 L N -1.115 119.805 121.223 -0.506 0.000 2.201 37 L HA -0.194 4.144 4.340 -0.004 0.000 0.212 37 L C 2.547 179.019 176.870 -0.664 0.000 1.105 37 L CA 0.744 55.111 54.840 -0.789 0.000 0.775 37 L CB -0.571 40.772 42.059 -1.192 0.000 0.913 37 L HN 0.485 nan 8.230 nan 0.000 0.440 38 C N -0.492 118.567 119.300 -0.401 0.000 2.466 38 C HA -0.124 4.334 4.460 -0.004 0.000 0.278 38 C C 3.077 177.936 174.990 -0.219 0.000 1.288 38 C CA 1.492 60.398 59.018 -0.187 0.000 1.722 38 C CB -0.781 26.868 27.740 -0.153 0.000 2.017 38 C HN 0.656 nan 8.230 nan 0.000 0.488 39 T N -2.258 112.156 114.554 -0.234 0.000 2.985 39 T HA 0.197 4.545 4.350 -0.004 0.000 0.266 39 T C 1.631 176.190 174.700 -0.235 0.000 1.076 39 T CA 1.599 63.580 62.100 -0.198 0.000 1.135 39 T CB -0.413 68.358 68.868 -0.162 0.000 0.890 39 T HN 0.981 nan 8.240 nan 0.000 0.480 40 G N 2.264 110.861 108.800 -0.339 0.000 2.155 40 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.257 40 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.257 40 G C 0.654 175.333 174.900 -0.368 0.000 0.983 40 G CA 0.668 45.532 45.100 -0.394 0.000 0.676 40 G HN 0.812 nan 8.290 nan 0.000 0.528 41 E N -0.180 119.824 120.200 -0.327 0.000 2.265 41 E HA -0.113 4.235 4.350 -0.004 0.000 0.196 41 E C 1.774 178.187 176.600 -0.312 0.000 0.996 41 E CA 1.044 57.286 56.400 -0.263 0.000 0.832 41 E CB -0.129 29.447 29.700 -0.206 0.000 0.756 41 E HN 0.364 nan 8.360 nan 0.000 0.491 42 K N -0.034 120.064 120.400 -0.505 0.000 2.426 42 K HA 0.082 4.400 4.320 -0.004 0.000 0.193 42 K C 1.316 177.629 176.600 -0.478 0.000 1.028 42 K CA 0.805 56.754 56.287 -0.563 0.000 1.047 42 K CB 0.848 32.782 32.500 -0.945 0.000 0.821 42 K HN 0.417 nan 8.250 nan 0.000 0.513 43 G N 1.351 109.893 108.800 -0.430 0.000 2.184 43 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.206 43 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.206 43 G C -0.054 174.815 174.900 -0.051 0.000 0.995 43 G CA 0.026 45.036 45.100 -0.149 0.000 0.651 43 G HN 0.292 nan 8.290 nan 0.000 0.511 44 F N -1.783 118.004 119.950 -0.271 0.000 2.668 44 F HA 0.859 5.384 4.527 -0.004 0.000 0.309 44 F C 0.320 175.691 175.800 -0.714 0.000 1.117 44 F CA -0.697 57.044 58.000 -0.432 0.000 0.951 44 F CB 1.065 39.853 39.000 -0.355 0.000 1.323 44 F HN 1.063 nan 8.300 nan 0.000 0.451 45 G N 0.157 108.431 108.800 -0.876 0.000 2.325 45 G HA2 0.234 4.192 3.960 -0.004 0.000 0.295 45 G HA3 0.234 4.192 3.960 -0.004 0.000 0.295 45 G C -1.344 173.136 174.900 -0.701 0.000 1.274 45 G CA -0.624 43.877 45.100 -0.999 0.000 0.857 45 G HN 0.592 nan 8.290 nan 0.000 0.499 46 Y N 0.733 120.836 120.300 -0.330 0.000 2.439 46 Y HA 0.403 4.951 4.550 -0.004 0.000 0.292 46 Y C 2.367 178.147 175.900 -0.199 0.000 1.130 46 Y CA 0.275 58.258 58.100 -0.195 0.000 1.254 46 Y CB -0.629 37.687 38.460 -0.240 0.000 1.000 46 Y HN 0.637 nan 8.280 nan 0.000 0.554 47 A N 0.414 123.203 122.820 -0.051 0.000 2.545 47 A HA 0.389 4.707 4.320 -0.004 0.000 0.253 47 A C 1.667 179.239 177.584 -0.020 0.000 1.074 47 A CA 0.962 52.970 52.037 -0.048 0.000 0.760 47 A CB -0.953 18.014 19.000 -0.056 0.000 1.005 47 A HN 0.900 nan 8.150 nan 0.000 0.506 48 G N 1.740 110.534 108.800 -0.010 0.000 2.195 48 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.246 48 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.246 48 G C 0.568 175.484 174.900 0.026 0.000 0.984 48 G CA 0.697 45.806 45.100 0.015 0.000 0.633 48 G HN 2.155 nan 8.290 nan 0.000 0.525 49 S N 1.534 117.245 115.700 0.020 0.000 2.565 49 S HA 0.737 5.205 4.470 -0.004 0.000 0.274 49 S C -1.795 172.767 174.600 -0.064 0.000 1.309 49 S CA -0.711 57.506 58.200 0.029 0.000 1.043 49 S CB 2.725 66.005 63.200 0.132 0.000 0.939 49 S HN 0.429 nan 8.310 nan 0.000 0.504 50 P HA 0.402 nan 4.420 nan 0.000 0.283 50 P C -1.250 175.999 177.300 -0.085 0.000 1.278 50 P CA -0.855 62.245 63.100 0.002 0.000 0.834 50 P CB 0.490 32.237 31.700 0.077 0.000 1.150 51 F N 1.447 121.434 119.950 0.061 0.000 2.309 51 F HA 0.164 4.689 4.527 -0.004 0.000 0.366 51 F C 2.066 177.868 175.800 0.004 0.000 1.104 51 F CA -0.170 57.837 58.000 0.011 0.000 1.179 51 F CB 0.057 39.069 39.000 0.020 0.000 1.437 51 F HN 0.394 nan 8.300 nan 0.000 0.528 52 H N 1.560 120.665 119.070 0.058 0.000 2.555 52 H HA 0.148 4.702 4.556 -0.004 0.000 0.269 52 H C 0.294 175.651 175.328 0.049 0.000 0.988 52 H CA 0.211 56.284 56.048 0.041 0.000 1.178 52 H CB 0.307 30.067 29.762 -0.004 0.000 1.373 52 H HN 0.443 nan 8.280 nan 0.000 0.588 53 R N 0.925 121.205 120.500 -0.367 0.000 2.575 53 R HA 0.404 4.742 4.340 -0.004 0.000 0.292 53 R C -2.086 174.150 176.300 -0.107 0.000 1.246 53 R CA -0.394 55.562 56.100 -0.239 0.000 0.973 53 R CB 1.590 31.654 30.300 -0.394 0.000 1.187 53 R HN 0.011 nan 8.270 nan 0.000 0.478 54 V N 6.787 126.687 119.914 -0.024 0.000 2.376 54 V HA 0.459 4.577 4.120 -0.004 0.000 0.287 54 V C -0.170 175.938 176.094 0.023 0.000 1.015 54 V CA -0.556 61.742 62.300 -0.003 0.000 0.834 54 V CB 1.668 33.488 31.823 -0.004 0.000 1.001 54 V HN 0.636 nan 8.190 nan 0.000 0.428 55 I N 6.931 127.531 120.570 0.049 0.000 2.382 55 I HA 0.381 4.549 4.170 -0.004 0.000 0.285 55 I C -2.500 173.699 176.117 0.136 0.000 1.007 55 I CA -2.109 59.262 61.300 0.119 0.000 1.142 55 I CB 2.313 40.463 38.000 0.250 0.000 1.289 55 I HN 0.367 nan 8.210 nan 0.000 0.453 56 P HA 0.030 nan 4.420 nan 0.000 0.266 56 P C -0.398 176.984 177.300 0.136 0.000 1.195 56 P CA 0.434 63.587 63.100 0.090 0.000 0.768 56 P CB 0.322 32.056 31.700 0.056 0.000 0.838 57 D N -0.252 120.235 120.400 0.145 0.000 3.041 57 D HA -0.230 4.408 4.640 -0.004 0.000 0.220 57 D C -0.049 176.433 176.300 0.302 0.000 1.157 57 D CA 1.175 55.281 54.000 0.176 0.000 0.876 57 D CB -1.540 39.334 40.800 0.122 0.000 1.107 57 D HN 0.495 nan 8.370 nan 0.000 0.422 58 F N -0.637 119.370 119.950 0.096 0.000 1.865 58 F HA 0.364 4.889 4.527 -0.004 0.000 0.227 58 F C -0.371 175.504 175.800 0.125 0.000 1.255 58 F CA -0.183 57.887 58.000 0.117 0.000 1.288 58 F CB 0.369 39.417 39.000 0.080 0.000 1.946 58 F HN -0.052 nan 8.300 nan 0.000 0.179 59 M N 1.133 120.620 119.600 -0.189 0.000 3.069 59 M HA 0.517 4.995 4.480 -0.004 0.000 0.274 59 M C -2.570 173.660 176.300 -0.116 0.000 1.146 59 M CA -0.646 54.515 55.300 -0.231 0.000 0.807 59 M CB 1.494 33.798 32.600 -0.493 0.000 1.621 59 M HN -0.043 nan 8.290 nan 0.000 0.521 60 L N 1.537 122.772 121.223 0.021 0.000 2.313 60 L HA 0.763 5.101 4.340 -0.004 0.000 0.283 60 L C -0.656 176.318 176.870 0.173 0.000 1.013 60 L CA 0.111 55.009 54.840 0.096 0.000 0.816 60 L CB 1.759 43.895 42.059 0.128 0.000 1.236 60 L HN 0.850 nan 8.230 nan 0.000 0.419 61 Q N 1.325 121.152 119.800 0.045 0.000 2.353 61 Q HA 0.795 5.133 4.340 -0.004 0.000 0.268 61 Q C -0.633 175.177 176.000 -0.316 0.000 1.045 61 Q CA -0.453 55.268 55.803 -0.137 0.000 0.811 61 Q CB 2.291 30.878 28.738 -0.251 0.000 1.305 61 Q HN 0.819 nan 8.270 nan 0.000 0.447 62 G N -0.050 108.320 108.800 -0.717 0.000 2.753 62 G HA2 0.562 4.520 3.960 -0.004 0.000 0.303 62 G HA3 0.562 4.520 3.960 -0.004 0.000 0.303 62 G C 0.115 174.527 174.900 -0.812 0.000 1.242 62 G CA -0.081 44.584 45.100 -0.724 0.000 0.810 62 G HN 1.147 nan 8.290 nan 0.000 0.515 63 G N -0.713 107.841 108.800 -0.411 0.000 2.176 63 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.232 63 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.232 63 G C 0.158 175.220 174.900 0.271 0.000 0.986 63 G CA 0.752 45.946 45.100 0.157 0.000 0.643 63 G HN 0.941 nan 8.290 nan 0.000 0.522 64 D N 0.964 121.381 120.400 0.028 0.000 2.483 64 D HA 0.413 5.051 4.640 -0.004 0.000 0.220 64 D C 1.499 177.750 176.300 -0.081 0.000 1.173 64 D CA -0.855 53.063 54.000 -0.136 0.000 0.964 64 D CB -0.777 39.844 40.800 -0.299 0.000 1.046 64 D HN 0.385 nan 8.370 nan 0.000 0.517 65 F N 0.950 120.930 119.950 0.049 0.000 2.811 65 F HA 0.129 4.653 4.527 -0.004 0.000 0.301 65 F C 1.683 177.479 175.800 -0.007 0.000 1.151 65 F CA 0.384 58.403 58.000 0.031 0.000 1.412 65 F CB -0.326 38.712 39.000 0.063 0.000 1.113 65 F HN 0.161 nan 8.300 nan 0.000 0.579 66 T N -3.405 110.991 114.554 -0.264 0.000 3.018 66 T HA 0.529 4.877 4.350 -0.004 0.000 0.246 66 T C 1.474 176.106 174.700 -0.113 0.000 1.026 66 T CA 0.532 62.537 62.100 -0.158 0.000 1.081 66 T CB 0.162 68.864 68.868 -0.277 0.000 0.970 66 T HN 0.242 nan 8.240 nan 0.000 0.475 67 A N 0.329 123.059 122.820 -0.149 0.000 2.340 67 A HA 0.698 5.016 4.320 -0.004 0.000 0.213 67 A C 1.834 179.341 177.584 -0.130 0.000 1.299 67 A CA 0.584 52.547 52.037 -0.122 0.000 0.994 67 A CB -0.352 18.566 19.000 -0.136 0.000 1.132 67 A HN 1.312 nan 8.150 nan 0.000 0.519 68 G N 1.345 110.047 108.800 -0.164 0.000 2.258 68 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.274 68 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.274 68 G C 0.094 174.830 174.900 -0.273 0.000 1.021 68 G CA 1.154 46.151 45.100 -0.171 0.000 0.798 68 G HN 1.308 nan 8.290 nan 0.000 0.507 69 N N -2.213 116.240 118.700 -0.412 0.000 2.142 69 N HA 0.422 5.160 4.740 -0.004 0.000 0.233 69 N C 1.373 176.612 175.510 -0.450 0.000 1.335 69 N CA 0.848 53.671 53.050 -0.378 0.000 0.837 69 N CB 0.046 38.453 38.487 -0.132 0.000 1.238 69 N HN 1.418 nan 8.380 nan 0.000 0.501 70 G N 0.087 108.487 108.800 -0.666 0.000 2.217 70 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.246 70 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.246 70 G C 0.995 175.820 174.900 -0.125 0.000 0.990 70 G CA 0.830 45.773 45.100 -0.261 0.000 0.627 70 G HN 0.785 nan 8.290 nan 0.000 0.522 71 T N -1.351 113.117 114.554 -0.143 0.000 3.081 71 T HA 0.554 4.902 4.350 -0.004 0.000 0.250 71 T C 1.353 175.984 174.700 -0.115 0.000 1.100 71 T CA 1.298 63.341 62.100 -0.095 0.000 1.038 71 T CB 0.750 69.572 68.868 -0.078 0.000 0.962 71 T HN 1.432 nan 8.240 nan 0.000 0.516 72 G N -0.456 108.243 108.800 -0.168 0.000 3.107 72 G HA2 0.652 4.610 3.960 -0.004 0.000 0.232 72 G HA3 0.652 4.610 3.960 -0.004 0.000 0.232 72 G C 0.112 174.852 174.900 -0.266 0.000 1.339 72 G CA -0.529 44.447 45.100 -0.207 0.000 1.033 72 G HN 1.103 nan 8.290 nan 0.000 0.567 73 G N -1.032 107.498 108.800 -0.450 0.000 2.692 73 G HA2 0.439 4.397 3.960 -0.004 0.000 0.686 73 G HA3 0.439 4.397 3.960 -0.004 0.000 0.686 73 G C -0.613 174.065 174.900 -0.369 0.000 1.243 73 G CA 0.108 44.821 45.100 -0.645 0.000 0.782 73 G HN 1.404 nan 8.290 nan 0.000 0.625 74 K N -1.043 119.188 120.400 -0.283 0.000 2.575 74 K HA 0.799 5.116 4.320 -0.004 0.000 0.279 74 K C 0.218 176.948 176.600 0.217 0.000 0.969 74 K CA -0.343 55.939 56.287 -0.009 0.000 0.868 74 K CB 1.427 33.872 32.500 -0.091 0.000 1.457 74 K HN 1.571 nan 8.250 nan 0.000 0.426 75 S N 0.402 116.250 115.700 0.247 0.000 2.686 75 S HA 0.282 4.750 4.470 -0.004 0.000 0.270 75 S C 1.356 176.033 174.600 0.127 0.000 1.194 75 S CA -0.632 57.724 58.200 0.259 0.000 0.990 75 S CB 0.095 63.554 63.200 0.433 0.000 1.029 75 S HN 0.790 nan 8.310 nan 0.000 0.560 76 I N -2.533 117.929 120.570 -0.180 0.000 3.684 76 I HA 0.224 4.392 4.170 -0.004 0.000 0.304 76 I C 0.380 176.290 176.117 -0.346 0.000 1.278 76 I CA 0.212 61.379 61.300 -0.222 0.000 1.272 76 I CB -0.466 37.235 38.000 -0.498 0.000 1.029 76 I HN 0.515 nan 8.210 nan 0.000 0.458 77 Y N 2.148 122.446 120.300 -0.003 0.000 2.457 77 Y HA 0.520 5.068 4.550 -0.003 0.000 0.263 77 Y C 1.682 177.599 175.900 0.028 0.000 1.164 77 Y CA 0.020 58.103 58.100 -0.028 0.000 1.274 77 Y CB 0.220 38.610 38.460 -0.116 0.000 1.097 77 Y HN 0.408 nan 8.280 nan 0.000 0.523 78 G N -0.682 108.201 108.800 0.139 0.000 2.130 78 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.222 78 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.222 78 G C 0.894 175.844 174.900 0.083 0.000 1.694 78 G CA -0.263 44.893 45.100 0.094 0.000 1.432 78 G HN 0.531 nan 8.290 nan 0.000 0.476 79 G N 0.523 109.391 108.800 0.113 0.000 3.380 79 G HA2 0.552 4.510 3.960 -0.004 0.000 0.188 79 G HA3 0.552 4.510 3.960 -0.004 0.000 0.188 79 G C 0.090 175.096 174.900 0.177 0.000 1.892 79 G CA 0.463 45.622 45.100 0.098 0.000 0.912 79 G HN 0.643 nan 8.290 nan 0.000 0.609 80 K N -0.116 120.385 120.400 0.169 0.000 2.118 80 K HA 0.537 4.855 4.320 -0.004 0.000 0.254 80 K C -1.160 175.613 176.600 0.288 0.000 0.961 80 K CA -0.458 55.953 56.287 0.206 0.000 0.876 80 K CB 1.855 34.401 32.500 0.076 0.000 1.077 80 K HN 0.444 nan 8.250 nan 0.000 0.440 81 F N -0.862 119.148 119.950 0.100 0.000 2.561 81 F HA 0.621 5.145 4.527 -0.004 0.000 0.321 81 F C -2.694 173.123 175.800 0.028 0.000 1.065 81 F CA -3.305 54.728 58.000 0.056 0.000 0.934 81 F CB 0.714 39.747 39.000 0.055 0.000 1.215 81 F HN 0.248 nan 8.300 nan 0.000 0.471 82 P HA 0.007 nan 4.420 nan 0.000 0.269 82 P C -0.955 176.292 177.300 -0.088 0.000 1.217 82 P CA -0.030 63.062 63.100 -0.014 0.000 0.783 82 P CB 0.501 32.215 31.700 0.024 0.000 0.898 83 D N 1.812 122.143 120.400 -0.115 0.000 2.382 83 D HA -0.053 4.585 4.640 -0.004 0.000 0.259 83 D C 1.190 177.350 176.300 -0.233 0.000 1.224 83 D CA 0.415 54.289 54.000 -0.210 0.000 0.894 83 D CB 0.565 41.232 40.800 -0.222 0.000 1.127 83 D HN 0.512 nan 8.370 nan 0.000 0.487 84 E N 2.732 122.836 120.200 -0.160 0.000 2.038 84 E HA -0.237 4.111 4.350 -0.004 0.000 0.195 84 E C 0.105 176.582 176.600 -0.205 0.000 1.000 84 E CA 1.256 57.594 56.400 -0.103 0.000 0.803 84 E CB 0.297 29.995 29.700 -0.002 0.000 0.750 84 E HN 0.680 nan 8.360 nan 0.000 0.448 85 N N -3.194 115.293 118.700 -0.355 0.000 3.348 85 N HA 0.084 4.822 4.740 -0.004 0.000 0.233 85 N C -1.431 173.775 175.510 -0.508 0.000 1.440 85 N CA -0.637 52.184 53.050 -0.380 0.000 0.887 85 N CB -0.056 38.360 38.487 -0.119 0.000 1.410 85 N HN -0.057 nan 8.380 nan 0.000 0.502 86 F N -0.119 119.890 119.950 0.100 0.000 2.881 86 F HA 0.483 5.007 4.527 -0.004 0.000 0.343 86 F C 1.284 177.178 175.800 0.156 0.000 1.233 86 F CA -0.711 57.372 58.000 0.138 0.000 1.262 86 F CB 0.534 39.618 39.000 0.140 0.000 0.980 86 F HN 0.343 nan 8.300 nan 0.000 0.506 87 K N 0.252 120.756 120.400 0.173 0.000 2.057 87 K HA -0.031 4.287 4.320 -0.004 0.000 0.207 87 K C 0.884 177.450 176.600 -0.057 0.000 1.049 87 K CA 0.899 57.223 56.287 0.062 0.000 0.931 87 K CB -0.008 32.486 32.500 -0.011 0.000 0.714 87 K HN 0.082 nan 8.250 nan 0.000 0.440 88 K N 1.578 121.978 120.400 0.001 0.000 2.205 88 K HA 0.172 4.490 4.320 -0.004 0.000 0.279 88 K C -0.075 176.584 176.600 0.097 0.000 1.027 88 K CA -0.004 56.237 56.287 -0.077 0.000 0.932 88 K CB 0.696 33.173 32.500 -0.039 0.000 1.032 88 K HN 0.276 nan 8.250 nan 0.000 0.466 89 H N 0.429 119.471 119.070 -0.046 0.000 2.567 89 H HA 0.239 4.794 4.556 -0.002 0.000 0.345 89 H C -0.355 174.912 175.328 -0.102 0.000 1.169 89 H CA -0.862 55.173 56.048 -0.021 0.000 1.227 89 H CB 1.109 30.890 29.762 0.031 0.000 1.607 89 H HN 0.497 nan 8.280 nan 0.000 0.534 90 H N 0.914 120.052 119.070 0.113 0.000 2.768 90 H HA 0.006 4.561 4.556 -0.003 0.000 0.219 90 H C -0.105 175.211 175.328 -0.020 0.000 1.898 90 H CA -0.388 55.668 56.048 0.013 0.000 1.313 90 H CB -0.476 29.251 29.762 -0.058 0.000 1.701 90 H HN 0.613 nan 8.280 nan 0.000 0.534 91 D N -0.132 120.325 120.400 0.096 0.000 2.363 91 D HA -0.033 4.605 4.640 -0.004 0.000 0.220 91 D C 0.887 177.210 176.300 0.039 0.000 0.994 91 D CA 0.104 54.142 54.000 0.064 0.000 0.890 91 D CB 0.519 41.360 40.800 0.068 0.000 0.906 91 D HN 0.550 nan 8.370 nan 0.000 0.530 92 R N -2.357 118.164 120.500 0.034 0.000 2.756 92 R HA 0.530 4.868 4.340 -0.004 0.000 0.273 92 R C -3.361 172.956 176.300 0.028 0.000 1.030 92 R CA -1.771 54.341 56.100 0.021 0.000 0.887 92 R CB 0.095 30.389 30.300 -0.009 0.000 1.274 92 R HN -0.273 nan 8.270 nan 0.000 0.461 93 P HA 0.191 nan 4.420 nan 0.000 0.274 93 P C 0.021 177.315 177.300 -0.009 0.000 1.256 93 P CA 0.829 63.963 63.100 0.056 0.000 0.795 93 P CB 0.712 32.453 31.700 0.068 0.000 1.038 94 G N -1.048 107.830 108.800 0.131 0.000 2.147 94 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.244 94 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.244 94 G C -0.529 174.384 174.900 0.022 0.000 1.005 94 G CA -0.347 44.819 45.100 0.109 0.000 0.713 94 G HN 0.331 nan 8.290 nan 0.000 0.515 95 L N -0.248 120.969 121.223 -0.010 0.000 2.331 95 L HA 0.716 5.054 4.340 -0.004 0.000 0.275 95 L C 0.584 177.292 176.870 -0.270 0.000 1.022 95 L CA -0.861 53.899 54.840 -0.134 0.000 0.812 95 L CB 1.769 43.759 42.059 -0.115 0.000 1.257 95 L HN 0.137 nan 8.230 nan 0.000 0.435 96 L N 1.674 122.579 121.223 -0.530 0.000 2.272 96 L HA 0.614 4.952 4.340 -0.004 0.000 0.289 96 L C -0.136 176.115 176.870 -1.031 0.000 1.032 96 L CA 0.001 54.317 54.840 -0.873 0.000 0.810 96 L CB 1.518 42.738 42.059 -1.399 0.000 1.205 96 L HN 0.715 nan 8.230 nan 0.000 0.422 97 S N 4.097 119.283 115.700 -0.857 0.000 2.595 97 S HA 0.614 5.082 4.470 -0.004 0.000 0.281 97 S C -0.613 173.946 174.600 -0.069 0.000 1.117 97 S CA -0.830 57.046 58.200 -0.540 0.000 0.873 97 S CB 1.595 64.319 63.200 -0.793 0.000 1.108 97 S HN 0.421 nan 8.310 nan 0.000 0.477 98 M N 3.259 123.099 119.600 0.401 0.000 2.146 98 M HA 0.401 4.878 4.480 -0.004 0.000 0.352 98 M C 0.490 177.198 176.300 0.681 0.000 1.343 98 M CA -0.350 55.255 55.300 0.507 0.000 1.115 98 M CB 0.200 33.006 32.600 0.342 0.000 1.657 98 M HN 0.780 nan 8.290 nan 0.000 0.471 99 A N 4.846 128.044 122.820 0.630 0.000 2.332 99 A HA 0.650 4.968 4.320 -0.004 0.000 0.258 99 A C 0.220 178.053 177.584 0.415 0.000 1.087 99 A CA -0.279 52.094 52.037 0.559 0.000 0.802 99 A CB 0.331 19.540 19.000 0.349 0.000 1.042 99 A HN 0.968 nan 8.150 nan 0.000 0.489 100 N N -2.336 116.580 118.700 0.361 0.000 3.308 100 N HA 0.545 5.283 4.740 -0.004 0.000 0.276 100 N C -0.729 174.866 175.510 0.141 0.000 1.533 100 N CA -0.043 53.125 53.050 0.196 0.000 0.878 100 N CB 0.978 39.541 38.487 0.126 0.000 1.566 100 N HN 0.758 nan 8.380 nan 0.000 0.546 101 A N -1.077 121.788 122.820 0.076 0.000 2.637 101 A HA 0.801 5.119 4.320 -0.004 0.000 0.293 101 A C 0.754 178.357 177.584 0.033 0.000 1.216 101 A CA 0.357 52.427 52.037 0.055 0.000 0.956 101 A CB -1.283 17.740 19.000 0.038 0.000 1.174 101 A HN 1.686 nan 8.150 nan 0.000 0.525 102 G N -0.421 108.392 108.800 0.020 0.000 2.353 102 G HA2 0.143 4.101 3.960 -0.004 0.000 0.615 102 G HA3 0.143 4.101 3.960 -0.004 0.000 0.615 102 G C -3.402 171.497 174.900 -0.002 0.000 1.280 102 G CA -0.822 44.279 45.100 0.001 0.000 1.000 102 G HN 0.059 nan 8.290 nan 0.000 0.516 103 P HA 0.181 nan 4.420 nan 0.000 0.262 103 P C 0.073 177.388 177.300 0.026 0.000 1.182 103 P CA 0.565 63.688 63.100 0.038 0.000 0.761 103 P CB 0.132 31.858 31.700 0.044 0.000 0.795 104 N N 0.561 119.274 118.700 0.023 0.000 2.714 104 N HA -0.150 4.588 4.740 -0.004 0.000 0.253 104 N C -0.164 175.322 175.510 -0.039 0.000 1.024 104 N CA 1.552 54.590 53.050 -0.020 0.000 0.726 104 N CB -1.886 36.604 38.487 0.006 0.000 0.908 104 N HN 0.580 nan 8.380 nan 0.000 0.542 105 T N -3.879 110.639 114.554 -0.060 0.000 3.487 105 T HA 0.152 4.500 4.350 -0.004 0.000 0.287 105 T C 0.064 174.712 174.700 -0.087 0.000 1.004 105 T CA -0.670 61.403 62.100 -0.044 0.000 0.977 105 T CB 0.309 69.175 68.868 -0.002 0.000 1.180 105 T HN 0.055 nan 8.240 nan 0.000 0.490 106 N N 1.302 119.839 118.700 -0.272 0.000 2.497 106 N HA 0.408 5.146 4.740 -0.004 0.000 0.268 106 N C 0.730 176.128 175.510 -0.186 0.000 1.171 106 N CA 0.435 53.234 53.050 -0.418 0.000 0.948 106 N CB 1.736 39.508 38.487 -1.192 0.000 1.069 106 N HN 0.611 nan 8.380 nan 0.000 0.460 107 G N 0.493 109.339 108.800 0.075 0.000 2.665 107 G HA2 0.051 4.009 3.960 -0.004 0.000 0.204 107 G HA3 0.051 4.009 3.960 -0.004 0.000 0.204 107 G C 0.628 175.741 174.900 0.356 0.000 1.883 107 G CA 0.068 45.306 45.100 0.231 0.000 0.734 107 G HN 0.531 nan 8.290 nan 0.000 0.811 108 S N -0.875 115.013 115.700 0.313 0.000 2.628 108 S HA 0.277 4.745 4.470 -0.004 0.000 0.246 108 S C 0.626 175.590 174.600 0.606 0.000 1.062 108 S CA -0.149 58.352 58.200 0.501 0.000 1.028 108 S CB 0.201 63.723 63.200 0.537 0.000 0.985 108 S HN 0.384 nan 8.310 nan 0.000 0.551 109 Q N 1.401 121.416 119.800 0.359 0.000 2.332 109 Q HA 0.500 4.838 4.340 -0.004 0.000 0.263 109 Q C -0.787 175.437 176.000 0.375 0.000 0.979 109 Q CA -0.060 55.896 55.803 0.256 0.000 0.885 109 Q CB 0.542 29.370 28.738 0.150 0.000 1.218 109 Q HN 0.651 nan 8.270 nan 0.000 0.405 110 F N 0.105 120.265 119.950 0.350 0.000 2.650 110 F HA 0.804 5.329 4.527 -0.003 0.000 0.320 110 F C -1.240 174.763 175.800 0.337 0.000 1.091 110 F CA -1.801 56.409 58.000 0.350 0.000 0.962 110 F CB 1.085 40.310 39.000 0.375 0.000 1.363 110 F HN 0.428 nan 8.300 nan 0.000 0.482 111 F N -0.304 119.834 119.950 0.314 0.000 2.613 111 F HA 0.841 5.367 4.527 -0.003 0.000 0.310 111 F C -1.896 174.029 175.800 0.208 0.000 1.085 111 F CA -1.679 56.412 58.000 0.152 0.000 0.945 111 F CB 1.621 40.572 39.000 -0.082 0.000 1.298 111 F HN 0.468 nan 8.300 nan 0.000 0.455 112 I N 2.518 123.282 120.570 0.325 0.000 2.389 112 I HA 0.318 4.486 4.170 -0.004 0.000 0.288 112 I C -0.044 176.190 176.117 0.195 0.000 0.999 112 I CA -0.840 60.575 61.300 0.193 0.000 1.129 112 I CB 2.227 40.410 38.000 0.306 0.000 1.288 112 I HN 0.850 nan 8.210 nan 0.000 0.444 113 T N 0.662 115.310 114.554 0.157 0.000 2.919 113 T HA 0.176 4.524 4.350 -0.004 0.000 0.302 113 T C 0.888 175.706 174.700 0.197 0.000 1.031 113 T CA -0.219 61.989 62.100 0.180 0.000 1.127 113 T CB 1.147 70.124 68.868 0.180 0.000 0.952 113 T HN 0.784 nan 8.240 nan 0.000 0.540 114 T N -1.386 113.282 114.554 0.190 0.000 3.040 114 T HA 0.432 4.780 4.350 -0.004 0.000 0.266 114 T C 0.462 175.294 174.700 0.221 0.000 1.005 114 T CA 0.149 62.390 62.100 0.235 0.000 0.906 114 T CB -0.438 68.527 68.868 0.161 0.000 1.082 114 T HN 1.161 nan 8.240 nan 0.000 0.531 115 V N -3.348 116.690 119.914 0.206 0.000 3.216 115 V HA 0.756 4.874 4.120 -0.004 0.000 0.302 115 V C -3.501 172.683 176.094 0.150 0.000 1.286 115 V CA -3.036 59.378 62.300 0.190 0.000 1.048 115 V CB 1.578 33.549 31.823 0.246 0.000 1.081 115 V HN -0.206 nan 8.190 nan 0.000 0.442 116 P HA 0.406 nan 4.420 nan 0.000 0.271 116 P C -0.472 176.748 177.300 -0.133 0.000 1.216 116 P CA -0.014 63.105 63.100 0.032 0.000 0.771 116 P CB 0.500 32.233 31.700 0.056 0.000 0.864 117 C N 5.815 124.899 119.300 -0.360 0.000 3.290 117 C HA 0.186 4.644 4.460 -0.004 0.000 0.206 117 C C -0.802 173.521 174.990 -1.111 0.000 1.639 117 C CA -1.126 57.168 59.018 -1.207 0.000 1.408 117 C CB 0.121 27.440 27.740 -0.702 0.000 2.197 117 C HN 0.572 nan 8.230 nan 0.000 0.508 118 P HA -0.162 nan 4.420 nan 0.000 0.218 118 P C 1.204 178.384 177.300 -0.199 0.000 1.146 118 P CA 1.636 64.592 63.100 -0.240 0.000 0.813 118 P CB -0.068 31.612 31.700 -0.032 0.000 0.778 119 W N -0.151 121.146 121.300 -0.005 0.000 2.721 119 W HA 0.101 4.760 4.660 -0.002 0.000 0.245 119 W C 1.458 177.952 176.519 -0.042 0.000 1.276 119 W CA 0.113 57.440 57.345 -0.030 0.000 1.342 119 W CB -1.716 27.723 29.460 -0.035 0.000 1.135 119 W HN -0.187 nan 8.180 nan 0.000 0.654 120 L N 0.891 121.874 121.223 -0.400 0.000 2.567 120 L HA 0.111 4.449 4.340 -0.004 0.000 0.225 120 L C 0.252 177.067 176.870 -0.091 0.000 1.119 120 L CA -0.097 54.590 54.840 -0.254 0.000 0.871 120 L CB -0.700 40.953 42.059 -0.676 0.000 1.036 120 L HN -0.236 nan 8.230 nan 0.000 0.459 121 D N 1.256 121.636 120.400 -0.033 0.000 2.493 121 D HA 0.234 4.872 4.640 -0.004 0.000 0.240 121 D C 1.290 177.503 176.300 -0.146 0.000 1.142 121 D CA 1.326 55.355 54.000 0.049 0.000 0.872 121 D CB 1.031 41.745 40.800 -0.143 0.000 1.173 121 D HN 0.270 nan 8.370 nan 0.000 0.467 122 G N 2.133 110.738 108.800 -0.325 0.000 2.179 122 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.260 122 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.260 122 G C 1.189 175.272 174.900 -1.362 0.000 0.977 122 G CA 0.252 44.727 45.100 -1.042 0.000 0.641 122 G HN 0.448 nan 8.290 nan 0.000 0.533 123 K N -0.394 119.628 120.400 -0.630 0.000 2.424 123 K HA 0.227 4.545 4.320 -0.004 0.000 0.198 123 K C 0.429 176.892 176.600 -0.228 0.000 1.190 123 K CA 0.507 56.568 56.287 -0.377 0.000 0.935 123 K CB 0.505 32.903 32.500 -0.169 0.000 1.087 123 K HN 0.584 nan 8.250 nan 0.000 0.524 124 H N 0.203 119.473 119.070 0.333 0.000 2.600 124 H HA 0.310 4.864 4.556 -0.004 0.000 0.357 124 H C -0.742 174.979 175.328 0.656 0.000 1.106 124 H CA -0.811 55.564 56.048 0.544 0.000 1.193 124 H CB 2.479 32.615 29.762 0.623 0.000 1.594 124 H HN -0.309 nan 8.280 nan 0.000 0.526 125 V N 4.105 124.371 119.914 0.587 0.000 2.389 125 V HA 0.030 4.148 4.120 -0.004 0.000 0.264 125 V C 0.542 176.843 176.094 0.345 0.000 1.049 125 V CA -0.467 62.066 62.300 0.390 0.000 0.932 125 V CB 0.755 32.683 31.823 0.176 0.000 1.011 125 V HN 0.406 nan 8.190 nan 0.000 0.475 126 V N 7.074 127.100 119.914 0.187 0.000 2.530 126 V HA 0.253 4.371 4.120 -0.004 0.000 0.282 126 V C 0.498 176.693 176.094 0.169 0.000 1.048 126 V CA 0.178 62.469 62.300 -0.014 0.000 0.997 126 V CB 0.682 32.394 31.823 -0.186 0.000 0.987 126 V HN 0.937 nan 8.190 nan 0.000 0.477 127 F N 1.714 121.610 119.950 -0.089 0.000 2.899 127 F HA 0.810 5.334 4.527 -0.005 0.000 0.337 127 F C 0.419 175.931 175.800 -0.481 0.000 1.129 127 F CA 0.005 57.953 58.000 -0.087 0.000 1.128 127 F CB 0.236 39.185 39.000 -0.085 0.000 1.154 127 F HN 0.596 nan 8.300 nan 0.000 0.531 128 G N 0.705 108.785 108.800 -1.199 0.000 2.488 128 G HA2 0.532 4.490 3.960 -0.004 0.000 0.301 128 G HA3 0.532 4.490 3.960 -0.004 0.000 0.301 128 G C -2.143 172.161 174.900 -0.992 0.000 1.339 128 G CA -0.503 43.749 45.100 -1.413 0.000 0.803 128 G HN 0.427 nan 8.290 nan 0.000 0.482 129 E N -1.800 118.030 120.200 -0.616 0.000 2.412 129 E HA 0.564 4.912 4.350 -0.004 0.000 0.279 129 E C -0.728 175.823 176.600 -0.083 0.000 0.984 129 E CA -1.156 55.096 56.400 -0.245 0.000 0.788 129 E CB 2.103 31.739 29.700 -0.106 0.000 1.277 129 E HN 1.076 nan 8.360 nan 0.000 0.455 130 V N 0.473 120.367 119.914 -0.033 0.000 2.455 130 V HA 0.295 4.413 4.120 -0.004 0.000 0.273 130 V C 0.775 176.810 176.094 -0.098 0.000 1.045 130 V CA 0.010 62.250 62.300 -0.101 0.000 0.976 130 V CB 0.646 32.470 31.823 0.002 0.000 0.993 130 V HN 0.755 nan 8.190 nan 0.000 0.475 131 V N -0.001 119.833 119.914 -0.133 0.000 3.605 131 V HA 0.509 4.627 4.120 -0.004 0.000 0.284 131 V C 0.418 176.464 176.094 -0.080 0.000 1.386 131 V CA 0.596 62.846 62.300 -0.083 0.000 1.053 131 V CB -0.109 31.678 31.823 -0.059 0.000 0.857 131 V HN 0.986 nan 8.190 nan 0.000 0.436 132 D N -0.368 119.963 120.400 -0.115 0.000 2.886 132 D HA 0.451 5.089 4.640 -0.004 0.000 0.216 132 D C 0.479 176.713 176.300 -0.110 0.000 1.256 132 D CA 0.499 54.447 54.000 -0.087 0.000 0.844 132 D CB 1.955 42.706 40.800 -0.081 0.000 1.669 132 D HN 0.558 nan 8.370 nan 0.000 0.513 133 G N 2.504 111.271 108.800 -0.055 0.000 2.142 133 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.225 133 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.225 133 G C 0.575 175.445 174.900 -0.050 0.000 1.015 133 G CA 0.557 45.620 45.100 -0.061 0.000 0.716 133 G HN 0.559 nan 8.290 nan 0.000 0.508 134 Y N 1.864 122.104 120.300 -0.099 0.000 2.333 134 Y HA -0.112 4.436 4.550 -0.003 0.000 0.290 134 Y C 2.463 178.332 175.900 -0.051 0.000 1.144 134 Y CA 2.229 60.283 58.100 -0.077 0.000 1.228 134 Y CB 0.142 38.566 38.460 -0.059 0.000 0.985 134 Y HN 0.502 nan 8.280 nan 0.000 0.542 135 D N -0.307 120.074 120.400 -0.032 0.000 2.218 135 D HA -0.219 4.419 4.640 -0.004 0.000 0.204 135 D C 1.935 178.151 176.300 -0.140 0.000 0.976 135 D CA 1.559 55.515 54.000 -0.072 0.000 0.853 135 D CB -0.699 40.095 40.800 -0.010 0.000 0.939 135 D HN 0.512 nan 8.370 nan 0.000 0.481 136 I N 0.507 120.993 120.570 -0.140 0.000 2.406 136 I HA -0.180 3.988 4.170 -0.004 0.000 0.249 136 I C 2.590 178.586 176.117 -0.203 0.000 1.122 136 I CA 0.322 61.544 61.300 -0.130 0.000 1.431 136 I CB -0.056 37.896 38.000 -0.081 0.000 1.087 136 I HN -0.122 nan 8.210 nan 0.000 0.424 137 V N 1.241 120.973 119.914 -0.303 0.000 2.343 137 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 137 V C 2.506 178.375 176.094 -0.375 0.000 1.051 137 V CA 1.706 63.787 62.300 -0.366 0.000 1.036 137 V CB -0.672 30.834 31.823 -0.529 0.000 0.654 137 V HN 0.374 nan 8.190 nan 0.000 0.451 138 K N 0.029 120.167 120.400 -0.436 0.000 2.097 138 K HA -0.190 4.128 4.320 -0.004 0.000 0.205 138 K C 2.216 178.723 176.600 -0.156 0.000 1.050 138 K CA 1.159 57.283 56.287 -0.271 0.000 0.938 138 K CB -0.211 32.164 32.500 -0.208 0.000 0.718 138 K HN 0.235 nan 8.250 nan 0.000 0.442 139 K N 1.249 121.562 120.400 -0.144 0.000 2.097 139 K HA -0.071 4.247 4.320 -0.004 0.000 0.206 139 K C 1.960 178.497 176.600 -0.105 0.000 1.049 139 K CA 0.790 57.019 56.287 -0.097 0.000 0.933 139 K CB -0.247 32.205 32.500 -0.080 0.000 0.717 139 K HN -0.125 nan 8.250 nan 0.000 0.442 140 V N 0.956 120.778 119.914 -0.153 0.000 2.295 140 V HA -0.219 3.898 4.120 -0.004 0.000 0.246 140 V C 2.310 178.323 176.094 -0.135 0.000 1.049 140 V CA 2.146 64.338 62.300 -0.179 0.000 1.024 140 V CB -0.450 31.177 31.823 -0.326 0.000 0.648 140 V HN 0.494 nan 8.190 nan 0.000 0.447 141 E N 0.925 121.047 120.200 -0.129 0.000 2.085 141 E HA -0.254 4.093 4.350 -0.004 0.000 0.194 141 E C 2.228 178.804 176.600 -0.040 0.000 0.994 141 E CA 1.711 58.067 56.400 -0.073 0.000 0.801 141 E CB -0.171 29.491 29.700 -0.064 0.000 0.743 141 E HN 0.730 nan 8.360 nan 0.000 0.453 142 S N -0.002 115.671 115.700 -0.045 0.000 2.500 142 S HA -0.066 4.402 4.470 -0.004 0.000 0.239 142 S C 1.734 176.323 174.600 -0.018 0.000 0.989 142 S CA 0.567 58.753 58.200 -0.024 0.000 0.951 142 S CB -0.183 63.002 63.200 -0.025 0.000 0.759 142 S HN 0.335 nan 8.310 nan 0.000 0.523 143 L N 0.843 122.050 121.223 -0.027 0.000 2.607 143 L HA 0.370 4.708 4.340 -0.004 0.000 0.228 143 L C 1.551 178.418 176.870 -0.005 0.000 1.123 143 L CA -0.094 54.737 54.840 -0.016 0.000 0.890 143 L CB -0.400 41.646 42.059 -0.022 0.000 1.103 143 L HN 0.422 nan 8.230 nan 0.000 0.468 144 G N -0.075 108.723 108.800 -0.005 0.000 2.531 144 G HA2 0.498 4.456 3.960 -0.004 0.000 0.281 144 G HA3 0.498 4.456 3.960 -0.004 0.000 0.281 144 G C -0.376 174.535 174.900 0.017 0.000 1.382 144 G CA 0.147 45.252 45.100 0.008 0.000 1.045 144 G HN 0.218 nan 8.290 nan 0.000 0.533 145 S N -1.901 113.815 115.700 0.026 0.000 2.615 145 S HA 0.523 4.991 4.470 -0.004 0.000 0.269 145 S C -2.530 172.091 174.600 0.036 0.000 1.161 145 S CA -0.901 57.316 58.200 0.027 0.000 0.817 145 S CB 1.713 64.926 63.200 0.022 0.000 1.131 145 S HN 0.165 nan 8.310 nan 0.000 0.467 146 P HA -0.109 nan 4.420 nan 0.000 0.217 146 P C 1.575 178.894 177.300 0.032 0.000 1.148 146 P CA 1.975 65.092 63.100 0.029 0.000 0.828 146 P CB -0.083 31.624 31.700 0.012 0.000 0.783 147 S N -2.348 113.368 115.700 0.027 0.000 2.489 147 S HA 0.169 4.637 4.470 -0.004 0.000 0.228 147 S C 1.774 176.396 174.600 0.036 0.000 0.995 147 S CA 0.865 59.081 58.200 0.027 0.000 0.934 147 S CB -1.028 62.186 63.200 0.022 0.000 0.771 147 S HN 0.291 nan 8.310 nan 0.000 0.522 148 G N 0.700 109.523 108.800 0.038 0.000 2.213 148 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.226 148 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.226 148 G C 0.284 175.201 174.900 0.027 0.000 0.992 148 G CA -0.080 45.038 45.100 0.031 0.000 0.632 148 G HN 1.253 nan 8.290 nan 0.000 0.511 149 A N 0.457 123.297 122.820 0.033 0.000 2.386 149 A HA 0.714 5.032 4.320 -0.004 0.000 0.248 149 A C 0.782 178.386 177.584 0.033 0.000 1.082 149 A CA 1.369 53.428 52.037 0.037 0.000 0.789 149 A CB 0.297 19.317 19.000 0.033 0.000 1.025 149 A HN 1.778 nan 8.150 nan 0.000 0.490 150 T N -0.823 113.755 114.554 0.039 0.000 2.893 150 T HA 0.513 4.861 4.350 -0.004 0.000 0.291 150 T C 0.319 175.038 174.700 0.032 0.000 1.028 150 T CA -0.865 61.255 62.100 0.034 0.000 0.995 150 T CB 1.713 70.606 68.868 0.042 0.000 1.051 150 T HN 0.581 nan 8.240 nan 0.000 0.470 151 K N 0.620 121.035 120.400 0.025 0.000 2.243 151 K HA 0.318 4.636 4.320 -0.004 0.000 0.201 151 K C 1.057 177.673 176.600 0.026 0.000 1.051 151 K CA 0.466 56.767 56.287 0.023 0.000 0.970 151 K CB 0.152 32.662 32.500 0.017 0.000 0.755 151 K HN 0.763 nan 8.250 nan 0.000 0.465 152 A N 1.354 124.191 122.820 0.028 0.000 2.306 152 A HA 0.447 4.765 4.320 -0.004 0.000 0.330 152 A C -0.500 177.112 177.584 0.046 0.000 1.146 152 A CA -0.744 51.312 52.037 0.032 0.000 0.827 152 A CB 0.708 19.723 19.000 0.025 0.000 1.178 152 A HN 0.012 nan 8.150 nan 0.000 0.490 153 R N 1.646 122.176 120.500 0.051 0.000 2.248 153 R HA 0.319 4.657 4.340 -0.004 0.000 0.337 153 R C -0.916 175.436 176.300 0.086 0.000 1.106 153 R CA 0.062 56.203 56.100 0.067 0.000 0.959 153 R CB -0.293 30.041 30.300 0.057 0.000 1.075 153 R HN 0.619 nan 8.270 nan 0.000 0.480 154 I N 3.751 124.393 120.570 0.120 0.000 2.336 154 I HA 0.310 4.478 4.170 -0.004 0.000 0.292 154 I C 0.564 176.844 176.117 0.272 0.000 0.991 154 I CA -0.937 60.464 61.300 0.169 0.000 1.227 154 I CB 1.408 39.494 38.000 0.144 0.000 1.366 154 I HN 0.198 nan 8.210 nan 0.000 0.466 155 V N 3.778 123.839 119.914 0.246 0.000 3.130 155 V HA 0.530 4.648 4.120 -0.004 0.000 0.310 155 V C -0.467 175.744 176.094 0.195 0.000 1.158 155 V CA -0.835 61.581 62.300 0.193 0.000 1.029 155 V CB 2.077 33.954 31.823 0.090 0.000 1.057 155 V HN 0.325 nan 8.190 nan 0.000 0.436 156 V N 2.838 122.758 119.914 0.010 0.000 2.338 156 V HA 0.466 4.584 4.120 -0.004 0.000 0.255 156 V C 1.511 177.592 176.094 -0.021 0.000 1.082 156 V CA 0.733 62.976 62.300 -0.094 0.000 0.951 156 V CB -0.014 31.482 31.823 -0.546 0.000 1.102 156 V HN 1.252 nan 8.190 nan 0.000 0.489 157 A N 5.062 127.920 122.820 0.062 0.000 1.898 157 A HA 0.008 4.326 4.320 -0.004 0.000 0.216 157 A C 1.149 178.767 177.584 0.057 0.000 1.181 157 A CA 1.192 53.267 52.037 0.063 0.000 0.620 157 A CB 0.123 19.174 19.000 0.084 0.000 0.819 157 A HN 0.631 nan 8.150 nan 0.000 0.442 158 K N -0.795 119.659 120.400 0.090 0.000 2.527 158 K HA 0.491 4.809 4.320 -0.004 0.000 0.260 158 K C -1.401 175.257 176.600 0.097 0.000 0.937 158 K CA -0.014 56.332 56.287 0.098 0.000 0.826 158 K CB 1.773 34.372 32.500 0.165 0.000 1.359 158 K HN 0.344 nan 8.250 nan 0.000 0.434 159 S N 0.672 116.350 115.700 -0.036 0.000 2.579 159 S HA 0.953 5.421 4.470 -0.004 0.000 0.272 159 S C -0.434 173.870 174.600 -0.493 0.000 1.141 159 S CA -0.335 57.726 58.200 -0.231 0.000 0.843 159 S CB 2.009 65.231 63.200 0.037 0.000 1.122 159 S HN 0.966 nan 8.310 nan 0.000 0.468 160 G N 0.356 108.621 108.800 -0.891 0.000 2.427 160 G HA2 0.557 4.515 3.960 -0.004 0.000 0.306 160 G HA3 0.557 4.515 3.960 -0.004 0.000 0.306 160 G C -2.152 172.562 174.900 -0.310 0.000 1.280 160 G CA -0.589 44.208 45.100 -0.506 0.000 0.837 160 G HN 1.055 nan 8.290 nan 0.000 0.482 161 E N -0.573 119.632 120.200 0.009 0.000 2.256 161 E HA 0.738 5.086 4.350 -0.004 0.000 0.267 161 E C -0.660 176.067 176.600 0.212 0.000 0.892 161 E CA -0.961 55.504 56.400 0.109 0.000 0.775 161 E CB 2.435 32.162 29.700 0.045 0.000 1.207 161 E HN 0.419 nan 8.360 nan 0.000 0.420 162 L N 0.000 121.338 121.223 0.192 0.000 2.949 162 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 162 L CA 0.000 54.922 54.840 0.136 0.000 0.813 162 L CB 0.000 42.124 42.059 0.109 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502