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 1syr_1_C DATA FIRST_RESID 9 DATA SEQUENCE MVKIVTSQAE FDSIISQNEL VIVDFFAEWC GPCKRIAPFY EECSKTYTKM DATA SEQUENCE VFIKVDVDEV SEVTEKENIT SMPTFKVYKN GSSVDTLLGA NDSALKQLIE DATA SEQUENCE KYA 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.277 176.300 -0.038 0.000 1.140 9 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 9 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 10 V N 1.104 121.001 119.914 -0.027 0.000 2.686 10 V HA 0.649 4.769 4.120 0.000 0.000 0.295 10 V C 0.637 176.752 176.094 0.034 0.000 1.057 10 V CA -0.546 61.755 62.300 0.001 0.000 1.012 10 V CB 1.401 33.242 31.823 0.031 0.000 1.006 10 V HN 1.235 nan 8.190 nan 0.000 0.477 11 K N 4.826 125.256 120.400 0.050 0.000 2.472 11 K HA 0.246 4.566 4.320 0.000 0.000 0.280 11 K C -0.518 176.129 176.600 0.078 0.000 1.028 11 K CA 0.111 56.430 56.287 0.054 0.000 1.045 11 K CB 0.118 32.646 32.500 0.048 0.000 0.902 11 K HN 0.727 nan 8.250 nan 0.000 0.478 12 I N 5.006 125.623 120.570 0.077 0.000 2.304 12 I HA 0.084 4.254 4.170 0.000 0.000 0.291 12 I C -0.286 175.898 176.117 0.112 0.000 1.018 12 I CA -0.836 60.537 61.300 0.121 0.000 1.260 12 I CB 1.605 39.691 38.000 0.143 0.000 1.390 12 I HN 0.242 nan 8.210 nan 0.000 0.475 13 V N 5.605 125.595 119.914 0.126 0.000 2.530 13 V HA 0.118 4.238 4.120 0.000 0.000 0.282 13 V C 1.122 177.277 176.094 0.101 0.000 1.048 13 V CA 0.026 62.395 62.300 0.116 0.000 0.997 13 V CB 1.172 33.094 31.823 0.165 0.000 0.987 13 V HN 0.925 nan 8.190 nan 0.000 0.477 14 T N -0.803 113.798 114.554 0.079 0.000 3.044 14 T HA 0.277 4.627 4.350 0.000 0.000 0.260 14 T C 0.407 175.134 174.700 0.044 0.000 1.019 14 T CA 0.322 62.456 62.100 0.056 0.000 0.921 14 T CB 0.121 69.018 68.868 0.049 0.000 1.053 14 T HN 0.777 nan 8.240 nan 0.000 0.533 15 S N -0.563 115.173 115.700 0.059 0.000 2.596 15 S HA 0.437 4.907 4.470 0.000 0.000 0.270 15 S C 0.504 175.151 174.600 0.077 0.000 1.155 15 S CA -0.826 57.404 58.200 0.050 0.000 0.827 15 S CB 2.060 65.287 63.200 0.044 0.000 1.130 15 S HN 0.040 nan 8.310 nan 0.000 0.467 16 Q N 0.503 120.336 119.800 0.055 0.000 2.046 16 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 16 Q C 2.247 178.327 176.000 0.132 0.000 0.975 16 Q CA 1.736 57.588 55.803 0.083 0.000 0.836 16 Q CB -0.657 28.104 28.738 0.038 0.000 0.896 16 Q HN 0.923 nan 8.270 nan 0.000 0.428 17 A N 0.878 123.747 122.820 0.082 0.000 1.917 17 A HA -0.287 4.033 4.320 0.000 0.000 0.219 17 A C 1.897 179.521 177.584 0.065 0.000 1.182 17 A CA 1.876 53.952 52.037 0.064 0.000 0.633 17 A CB -0.732 18.293 19.000 0.041 0.000 0.819 17 A HN 0.601 nan 8.150 nan 0.000 0.448 18 E N -1.474 118.772 120.200 0.076 0.000 2.047 18 E HA -0.179 4.171 4.350 0.000 0.000 0.191 18 E C 1.808 178.446 176.600 0.063 0.000 0.987 18 E CA 1.140 57.575 56.400 0.059 0.000 0.799 18 E CB -0.272 29.467 29.700 0.065 0.000 0.752 18 E HN 0.571 nan 8.360 nan 0.000 0.449 19 F N 2.270 122.200 119.950 -0.032 0.000 2.063 19 F HA -0.291 4.236 4.527 0.000 0.000 0.298 19 F C 1.826 177.575 175.800 -0.086 0.000 1.109 19 F CA 2.287 60.252 58.000 -0.059 0.000 1.212 19 F CB -0.210 38.768 39.000 -0.036 0.000 0.973 19 F HN 0.066 nan 8.300 nan 0.000 0.480 20 D N -0.666 119.785 120.400 0.086 0.000 2.144 20 D HA -0.140 4.500 4.640 0.000 0.000 0.200 20 D C 2.524 178.760 176.300 -0.106 0.000 0.978 20 D CA 1.292 55.282 54.000 -0.017 0.000 0.833 20 D CB -0.619 40.229 40.800 0.080 0.000 0.961 20 D HN 0.265 nan 8.370 nan 0.000 0.470 21 S N 0.039 115.699 115.700 -0.066 0.000 2.353 21 S HA -0.112 4.358 4.470 0.000 0.000 0.222 21 S C 2.107 176.636 174.600 -0.119 0.000 1.035 21 S CA 0.696 58.855 58.200 -0.067 0.000 1.025 21 S CB -0.232 62.948 63.200 -0.034 0.000 0.902 21 S HN 0.197 nan 8.310 nan 0.000 0.440 22 I N 0.463 120.931 120.570 -0.169 0.000 2.226 22 I HA -0.191 3.979 4.170 0.000 0.000 0.245 22 I C 2.053 178.018 176.117 -0.252 0.000 1.100 22 I CA 1.126 62.310 61.300 -0.193 0.000 1.374 22 I CB -0.301 37.573 38.000 -0.209 0.000 1.057 22 I HN 0.272 nan 8.210 nan 0.000 0.413 23 I N 0.486 120.813 120.570 -0.405 0.000 2.315 23 I HA -0.269 3.901 4.170 0.000 0.000 0.248 23 I C 2.643 178.627 176.117 -0.221 0.000 1.117 23 I CA 1.724 62.760 61.300 -0.440 0.000 1.404 23 I CB -0.204 37.329 38.000 -0.779 0.000 1.071 23 I HN 0.255 nan 8.210 nan 0.000 0.419 24 S N -1.016 114.585 115.700 -0.164 0.000 2.501 24 S HA -0.015 4.455 4.470 0.000 0.000 0.220 24 S C 1.729 176.293 174.600 -0.060 0.000 0.997 24 S CA 0.193 58.344 58.200 -0.083 0.000 0.919 24 S CB 0.007 63.174 63.200 -0.055 0.000 0.778 24 S HN 0.343 nan 8.310 nan 0.000 0.523 25 Q N 1.063 120.819 119.800 -0.072 0.000 2.384 25 Q HA 0.378 4.718 4.340 0.000 0.000 0.207 25 Q C -0.262 175.712 176.000 -0.043 0.000 0.904 25 Q CA 0.248 56.022 55.803 -0.049 0.000 0.933 25 Q CB 0.111 28.822 28.738 -0.045 0.000 1.077 25 Q HN 0.543 nan 8.270 nan 0.000 0.522 26 N N 0.560 119.225 118.700 -0.058 0.000 2.314 26 N HA 0.069 4.809 4.740 0.000 0.000 0.304 26 N C 0.581 176.073 175.510 -0.030 0.000 1.073 26 N CA -0.199 52.827 53.050 -0.041 0.000 0.822 26 N CB 2.116 40.574 38.487 -0.049 0.000 1.280 26 N HN -0.001 nan 8.380 nan 0.000 0.489 27 E N 0.947 121.142 120.200 -0.009 0.000 2.047 27 E HA -0.080 4.270 4.350 0.000 0.000 0.191 27 E C -0.231 176.373 176.600 0.006 0.000 0.987 27 E CA 1.033 57.436 56.400 0.004 0.000 0.799 27 E CB 0.300 30.009 29.700 0.017 0.000 0.752 27 E HN 0.336 nan 8.360 nan 0.000 0.449 28 L N 0.700 121.926 121.223 0.005 0.000 2.404 28 L HA 0.309 4.649 4.340 0.000 0.000 0.272 28 L C -1.495 175.366 176.870 -0.015 0.000 0.980 28 L CA -0.512 54.327 54.840 -0.002 0.000 0.836 28 L CB 2.034 44.108 42.059 0.025 0.000 1.238 28 L HN -0.298 nan 8.230 nan 0.000 0.408 29 V N 5.921 125.818 119.914 -0.028 0.000 2.638 29 V HA 0.493 4.613 4.120 0.000 0.000 0.306 29 V C -0.343 175.730 176.094 -0.033 0.000 1.052 29 V CA -0.612 61.660 62.300 -0.046 0.000 0.885 29 V CB 1.954 33.715 31.823 -0.104 0.000 0.999 29 V HN 0.706 nan 8.190 nan 0.000 0.424 30 I N 4.758 125.241 120.570 -0.145 0.000 2.392 30 I HA 0.737 4.907 4.170 0.000 0.000 0.295 30 I C -0.651 175.482 176.117 0.025 0.000 0.985 30 I CA -0.465 60.766 61.300 -0.115 0.000 1.221 30 I CB 1.635 39.401 38.000 -0.390 0.000 1.366 30 I HN 0.536 nan 8.210 nan 0.000 0.467 31 V N 6.943 126.928 119.914 0.118 0.000 2.540 31 V HA 0.484 4.604 4.120 0.000 0.000 0.302 31 V C -1.226 174.783 176.094 -0.143 0.000 1.035 31 V CA -0.445 61.850 62.300 -0.007 0.000 0.873 31 V CB 1.789 33.552 31.823 -0.100 0.000 0.992 31 V HN 0.824 nan 8.190 nan 0.000 0.428 32 D N 6.028 126.266 120.400 -0.271 0.000 2.396 32 D HA 0.306 4.946 4.640 0.000 0.000 0.225 32 D C -0.730 175.295 176.300 -0.458 0.000 1.121 32 D CA -0.251 53.388 54.000 -0.602 0.000 0.853 32 D CB 0.464 40.723 40.800 -0.900 0.000 1.043 32 D HN 0.386 nan 8.370 nan 0.000 0.500 33 F N 5.383 125.160 119.950 -0.288 0.000 2.439 33 F HA 0.245 4.772 4.527 0.000 0.000 0.356 33 F C 0.215 175.900 175.800 -0.192 0.000 1.161 33 F CA -0.666 57.234 58.000 -0.167 0.000 1.151 33 F CB -0.185 38.718 39.000 -0.162 0.000 1.222 33 F HN 0.218 nan 8.300 nan 0.000 0.558 34 F N 1.498 121.333 119.950 -0.190 0.000 2.639 34 F HA 0.983 5.510 4.527 0.000 0.000 0.339 34 F C -0.909 174.708 175.800 -0.306 0.000 1.071 34 F CA -1.815 56.025 58.000 -0.268 0.000 0.994 34 F CB 1.243 40.094 39.000 -0.247 0.000 1.341 34 F HN 0.354 nan 8.300 nan 0.000 0.498 35 A N 0.760 123.241 122.820 -0.565 0.000 2.589 35 A HA 0.506 4.826 4.320 0.000 0.000 0.296 35 A C 0.056 177.307 177.584 -0.555 0.000 1.062 35 A CA -0.636 50.870 52.037 -0.884 0.000 0.686 35 A CB 1.265 19.329 19.000 -1.560 0.000 1.282 35 A HN 0.760 nan 8.150 nan 0.000 0.404 36 E N 1.150 121.137 120.200 -0.356 0.000 2.268 36 E HA -0.106 4.244 4.350 0.000 0.000 0.195 36 E C 1.145 177.711 176.600 -0.057 0.000 0.995 36 E CA 1.364 57.713 56.400 -0.085 0.000 0.836 36 E CB 0.007 29.728 29.700 0.035 0.000 0.763 36 E HN 0.891 nan 8.360 nan 0.000 0.491 37 W N 0.001 121.313 121.300 0.021 0.000 3.256 37 W HA 0.216 4.876 4.660 0.000 0.000 0.269 37 W C 0.481 177.013 176.519 0.022 0.000 1.310 37 W CA -0.586 56.768 57.345 0.015 0.000 1.673 37 W CB -0.680 28.777 29.460 -0.005 0.000 1.115 37 W HN -0.075 nan 8.180 nan 0.000 0.686 38 C N 3.071 122.197 119.300 -0.289 0.000 2.251 38 C HA 0.657 5.117 4.460 0.000 0.000 0.323 38 C C 1.964 176.918 174.990 -0.060 0.000 1.241 38 C CA 0.316 59.214 59.018 -0.199 0.000 1.601 38 C CB 0.212 27.601 27.740 -0.585 0.000 2.251 38 C HN 0.428 nan 8.230 nan 0.000 0.488 39 G N 6.191 115.012 108.800 0.034 0.000 2.453 39 G HA2 -0.063 3.897 3.960 0.000 0.000 0.215 39 G HA3 -0.063 3.897 3.960 0.000 0.000 0.215 39 G C -0.587 174.331 174.900 0.031 0.000 1.201 39 G CA 1.121 46.245 45.100 0.040 0.000 0.784 39 G HN 0.629 nan 8.290 nan 0.000 0.545 40 P HA -0.122 nan 4.420 nan 0.000 0.216 40 P C 1.964 179.290 177.300 0.044 0.000 1.154 40 P CA 1.436 64.561 63.100 0.043 0.000 0.865 40 P CB -0.259 31.470 31.700 0.048 0.000 0.789 41 C N -0.684 118.621 119.300 0.008 0.000 2.413 41 C HA -0.147 4.313 4.460 0.000 0.000 0.276 41 C C 2.478 177.484 174.990 0.026 0.000 1.248 41 C CA 0.987 60.009 59.018 0.007 0.000 1.742 41 C CB -1.598 26.121 27.740 -0.034 0.000 2.017 41 C HN 0.275 nan 8.230 nan 0.000 0.481 42 K N 0.308 120.721 120.400 0.022 0.000 2.148 42 K HA -0.052 4.268 4.320 0.000 0.000 0.204 42 K C 2.355 178.981 176.600 0.042 0.000 1.050 42 K CA 0.985 57.288 56.287 0.026 0.000 0.942 42 K CB -0.149 32.368 32.500 0.028 0.000 0.724 42 K HN 0.478 nan 8.250 nan 0.000 0.446 43 R N 0.260 120.791 120.500 0.051 0.000 2.092 43 R HA -0.046 4.294 4.340 0.000 0.000 0.231 43 R C 2.195 178.549 176.300 0.091 0.000 1.119 43 R CA 1.173 57.309 56.100 0.059 0.000 0.970 43 R CB -0.217 30.112 30.300 0.048 0.000 0.864 43 R HN 0.201 nan 8.270 nan 0.000 0.440 44 I N 0.550 121.193 120.570 0.122 0.000 3.578 44 I HA -0.009 4.161 4.170 0.000 0.000 0.295 44 I C 1.997 178.269 176.117 0.259 0.000 1.280 44 I CA 0.126 61.547 61.300 0.203 0.000 1.347 44 I CB 0.101 38.252 38.000 0.251 0.000 1.051 44 I HN 0.080 nan 8.210 nan 0.000 0.460 45 A N 2.131 125.047 122.820 0.159 0.000 1.859 45 A HA -0.164 4.156 4.320 0.000 0.000 0.217 45 A C -0.068 177.628 177.584 0.187 0.000 1.198 45 A CA 2.102 54.221 52.037 0.137 0.000 0.629 45 A CB -2.143 16.867 19.000 0.018 0.000 0.830 45 A HN 0.338 nan 8.150 nan 0.000 0.446 46 P HA -0.164 nan 4.420 nan 0.000 0.215 46 P C 1.469 178.880 177.300 0.186 0.000 1.153 46 P CA 1.189 64.368 63.100 0.133 0.000 0.853 46 P CB -0.177 31.593 31.700 0.115 0.000 0.788 47 F N -1.090 118.918 119.950 0.097 0.000 2.134 47 F HA -0.224 4.303 4.527 0.000 0.000 0.299 47 F C 2.338 178.231 175.800 0.155 0.000 1.097 47 F CA 1.321 59.383 58.000 0.103 0.000 1.264 47 F CB -1.062 37.997 39.000 0.097 0.000 1.001 47 F HN -0.147 nan 8.300 nan 0.000 0.479 48 Y N 1.008 121.363 120.300 0.092 0.000 2.181 48 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 48 Y C 2.532 178.425 175.900 -0.012 0.000 1.146 48 Y CA 2.166 60.309 58.100 0.072 0.000 1.164 48 Y CB -0.772 37.833 38.460 0.242 0.000 0.982 48 Y HN 0.303 nan 8.280 nan 0.000 0.515 49 E N -0.086 120.121 120.200 0.012 0.000 2.051 49 E HA -0.258 4.092 4.350 0.000 0.000 0.192 49 E C 2.084 178.536 176.600 -0.247 0.000 0.991 49 E CA 1.596 57.918 56.400 -0.130 0.000 0.799 49 E CB -0.166 29.512 29.700 -0.035 0.000 0.748 49 E HN 0.397 nan 8.360 nan 0.000 0.449 50 E N -0.160 119.921 120.200 -0.197 0.000 2.085 50 E HA -0.169 4.181 4.350 0.000 0.000 0.194 50 E C 1.993 178.394 176.600 -0.331 0.000 0.994 50 E CA 1.339 57.605 56.400 -0.224 0.000 0.801 50 E CB -0.487 29.124 29.700 -0.149 0.000 0.743 50 E HN 0.364 nan 8.360 nan 0.000 0.453 51 C N 0.094 119.139 119.300 -0.425 0.000 2.413 51 C HA -0.154 4.306 4.460 0.000 0.000 0.276 51 C C 2.913 177.556 174.990 -0.579 0.000 1.236 51 C CA 1.432 60.258 59.018 -0.319 0.000 1.735 51 C CB -1.358 26.239 27.740 -0.238 0.000 2.031 51 C HN 0.635 nan 8.230 nan 0.000 0.474 52 S N 0.794 115.770 115.700 -1.208 0.000 2.419 52 S HA -0.224 4.246 4.470 0.000 0.000 0.235 52 S C 1.572 175.697 174.600 -0.791 0.000 1.019 52 S CA 1.681 58.810 58.200 -1.785 0.000 0.982 52 S CB -0.443 61.921 63.200 -1.394 0.000 0.789 52 S HN 0.697 nan 8.310 nan 0.000 0.490 53 K N 0.916 121.010 120.400 -0.509 0.000 2.062 53 K HA -0.010 4.310 4.320 0.000 0.000 0.205 53 K C 2.556 178.978 176.600 -0.297 0.000 1.051 53 K CA 1.756 57.848 56.287 -0.324 0.000 0.941 53 K CB -0.376 31.976 32.500 -0.247 0.000 0.719 53 K HN 0.728 nan 8.250 nan 0.000 0.440 54 T N -1.929 112.415 114.554 -0.351 0.000 2.976 54 T HA -0.028 4.322 4.350 0.000 0.000 0.257 54 T C 0.696 175.137 174.700 -0.433 0.000 1.051 54 T CA 0.385 62.237 62.100 -0.412 0.000 1.141 54 T CB -0.231 68.315 68.868 -0.537 0.000 0.881 54 T HN 0.002 nan 8.240 nan 0.000 0.461 55 Y N 2.362 122.565 120.300 -0.162 0.000 2.735 55 Y HA 0.408 4.958 4.550 0.000 0.000 0.354 55 Y C 1.898 177.794 175.900 -0.006 0.000 1.288 55 Y CA -0.827 57.255 58.100 -0.030 0.000 1.836 55 Y CB -0.295 38.223 38.460 0.096 0.000 1.920 55 Y HN 0.083 nan 8.280 nan 0.000 0.438 56 T N -0.042 114.530 114.554 0.030 0.000 3.007 56 T HA -0.139 4.211 4.350 0.000 0.000 0.270 56 T C 1.876 176.616 174.700 0.067 0.000 1.107 56 T CA 1.357 63.461 62.100 0.007 0.000 1.118 56 T CB -0.015 68.828 68.868 -0.041 0.000 0.889 56 T HN 0.440 nan 8.240 nan 0.000 0.506 57 K N 0.011 120.478 120.400 0.112 0.000 2.525 57 K HA 0.250 4.570 4.320 0.000 0.000 0.192 57 K C 0.416 177.092 176.600 0.127 0.000 1.029 57 K CA 0.237 56.587 56.287 0.106 0.000 1.029 57 K CB 0.131 32.695 32.500 0.108 0.000 0.814 57 K HN 0.362 nan 8.250 nan 0.000 0.503 58 M N 0.762 120.477 119.600 0.192 0.000 2.395 58 M HA 0.242 4.722 4.480 0.000 0.000 0.307 58 M C -1.306 175.157 176.300 0.271 0.000 1.091 58 M CA -0.852 54.563 55.300 0.193 0.000 0.919 58 M CB 1.746 34.459 32.600 0.188 0.000 1.662 58 M HN -0.320 nan 8.290 nan 0.000 0.440 59 V N 5.048 125.052 119.914 0.151 0.000 2.488 59 V HA 0.291 4.411 4.120 0.000 0.000 0.277 59 V C -0.752 175.458 176.094 0.194 0.000 1.046 59 V CA -0.034 62.363 62.300 0.162 0.000 0.986 59 V CB 0.460 32.312 31.823 0.047 0.000 0.989 59 V HN 0.602 nan 8.190 nan 0.000 0.475 60 F N 5.916 125.835 119.950 -0.051 0.000 2.427 60 F HA 0.728 5.255 4.527 0.000 0.000 0.346 60 F C 0.255 176.070 175.800 0.026 0.000 1.120 60 F CA -0.944 57.027 58.000 -0.048 0.000 1.033 60 F CB 1.396 40.233 39.000 -0.271 0.000 1.126 60 F HN 0.420 nan 8.300 nan 0.000 0.462 61 I N -0.096 120.616 120.570 0.235 0.000 3.074 61 I HA 0.645 4.815 4.170 0.000 0.000 0.310 61 I C -1.361 174.884 176.117 0.212 0.000 1.153 61 I CA -1.090 60.319 61.300 0.181 0.000 0.993 61 I CB 2.671 40.711 38.000 0.066 0.000 1.237 61 I HN 0.270 nan 8.210 nan 0.000 0.443 62 K N 2.757 123.251 120.400 0.156 0.000 2.270 62 K HA 0.725 5.045 4.320 0.000 0.000 0.255 62 K C -1.512 175.202 176.600 0.190 0.000 0.936 62 K CA -0.907 55.457 56.287 0.127 0.000 0.809 62 K CB 2.973 35.475 32.500 0.004 0.000 1.131 62 K HN 0.492 nan 8.250 nan 0.000 0.427 63 V N 2.211 122.197 119.914 0.121 0.000 2.443 63 V HA 0.086 4.206 4.120 0.000 0.000 0.293 63 V C -0.370 175.653 176.094 -0.118 0.000 1.021 63 V CA -0.944 61.376 62.300 0.032 0.000 0.848 63 V CB 1.656 33.395 31.823 -0.141 0.000 0.998 63 V HN 0.742 nan 8.190 nan 0.000 0.424 64 D N 3.834 124.003 120.400 -0.384 0.000 2.325 64 D HA 0.094 4.734 4.640 0.000 0.000 0.251 64 D C 1.237 177.307 176.300 -0.383 0.000 1.196 64 D CA -0.211 53.227 54.000 -0.936 0.000 0.866 64 D CB 2.161 42.453 40.800 -0.847 0.000 1.101 64 D HN 0.462 nan 8.370 nan 0.000 0.476 65 V N 1.549 121.282 119.914 -0.302 0.000 2.720 65 V HA -0.135 3.985 4.120 0.000 0.000 0.256 65 V C 1.375 177.449 176.094 -0.034 0.000 1.082 65 V CA 1.248 63.502 62.300 -0.077 0.000 1.101 65 V CB -0.190 31.625 31.823 -0.014 0.000 0.693 65 V HN 0.459 nan 8.190 nan 0.000 0.479 66 D N -0.076 120.306 120.400 -0.031 0.000 2.277 66 D HA -0.053 4.587 4.640 0.000 0.000 0.209 66 D C 2.105 178.394 176.300 -0.019 0.000 0.970 66 D CA 1.041 55.055 54.000 0.024 0.000 0.874 66 D CB 0.336 41.209 40.800 0.122 0.000 0.982 66 D HN 0.643 nan 8.370 nan 0.000 0.504 67 E N 0.519 120.682 120.200 -0.061 0.000 2.077 67 E HA -0.107 4.243 4.350 0.000 0.000 0.193 67 E C 0.439 177.018 176.600 -0.035 0.000 0.989 67 E CA 0.756 57.129 56.400 -0.045 0.000 0.800 67 E CB 0.486 30.151 29.700 -0.058 0.000 0.746 67 E HN -0.043 nan 8.360 nan 0.000 0.452 68 V N 1.883 121.767 119.914 -0.050 0.000 2.592 68 V HA 0.040 4.160 4.120 0.000 0.000 0.278 68 V C 1.003 177.061 176.094 -0.061 0.000 1.087 68 V CA 0.247 62.517 62.300 -0.049 0.000 1.282 68 V CB 0.548 32.339 31.823 -0.054 0.000 1.543 68 V HN 0.207 nan 8.190 nan 0.000 0.606 69 S N 0.784 116.456 115.700 -0.046 0.000 2.400 69 S HA -0.244 4.226 4.470 0.000 0.000 0.232 69 S C 1.621 176.184 174.600 -0.063 0.000 1.025 69 S CA 1.539 59.711 58.200 -0.048 0.000 0.993 69 S CB -0.145 63.036 63.200 -0.032 0.000 0.808 69 S HN 0.691 nan 8.310 nan 0.000 0.478 70 E N 1.637 121.803 120.200 -0.057 0.000 2.114 70 E HA -0.115 4.235 4.350 0.000 0.000 0.199 70 E C 2.063 178.607 176.600 -0.093 0.000 1.008 70 E CA 1.369 57.734 56.400 -0.058 0.000 0.810 70 E CB -0.829 28.848 29.700 -0.040 0.000 0.739 70 E HN 0.444 nan 8.360 nan 0.000 0.456 71 V N 0.952 120.778 119.914 -0.147 0.000 2.323 71 V HA -0.239 3.881 4.120 0.000 0.000 0.244 71 V C 2.617 178.579 176.094 -0.220 0.000 1.041 71 V CA 2.071 64.209 62.300 -0.269 0.000 1.025 71 V CB -0.985 30.517 31.823 -0.535 0.000 0.656 71 V HN 0.581 nan 8.190 nan 0.000 0.451 72 T N -2.135 112.318 114.554 -0.168 0.000 2.867 72 T HA -0.162 4.188 4.350 0.000 0.000 0.268 72 T C 1.713 176.303 174.700 -0.182 0.000 1.057 72 T CA 1.276 63.249 62.100 -0.213 0.000 1.136 72 T CB -0.235 68.543 68.868 -0.149 0.000 0.874 72 T HN 0.439 nan 8.240 nan 0.000 0.466 73 E N 1.306 121.434 120.200 -0.120 0.000 2.047 73 E HA -0.065 4.285 4.350 0.000 0.000 0.191 73 E C 2.204 178.754 176.600 -0.085 0.000 0.987 73 E CA 1.123 57.469 56.400 -0.090 0.000 0.799 73 E CB -0.259 29.403 29.700 -0.063 0.000 0.752 73 E HN 0.528 nan 8.360 nan 0.000 0.449 74 K N 0.753 121.105 120.400 -0.080 0.000 2.097 74 K HA -0.128 4.192 4.320 0.000 0.000 0.206 74 K C 1.682 178.256 176.600 -0.044 0.000 1.049 74 K CA 1.076 57.334 56.287 -0.048 0.000 0.933 74 K CB 0.222 32.703 32.500 -0.030 0.000 0.717 74 K HN -0.070 nan 8.250 nan 0.000 0.442 75 E N 0.074 120.214 120.200 -0.099 0.000 2.479 75 E HA -0.036 4.314 4.350 0.000 0.000 0.193 75 E C -0.464 176.037 176.600 -0.165 0.000 1.049 75 E CA 0.043 56.387 56.400 -0.094 0.000 0.870 75 E CB -0.137 29.482 29.700 -0.135 0.000 0.944 75 E HN 0.317 nan 8.360 nan 0.000 0.492 76 N N 1.011 119.617 118.700 -0.157 0.000 2.681 76 N HA -0.151 4.589 4.740 0.000 0.000 0.259 76 N C -1.153 174.245 175.510 -0.187 0.000 1.066 76 N CA 0.045 53.013 53.050 -0.137 0.000 0.717 76 N CB -0.573 37.863 38.487 -0.084 0.000 0.885 76 N HN 0.002 nan 8.380 nan 0.000 0.547 77 I N 1.572 121.992 120.570 -0.250 0.000 2.297 77 I HA 0.153 4.323 4.170 0.000 0.000 0.291 77 I C 1.970 178.001 176.117 -0.143 0.000 1.033 77 I CA -0.097 61.033 61.300 -0.282 0.000 1.253 77 I CB 0.248 37.973 38.000 -0.459 0.000 1.396 77 I HN 0.511 nan 8.210 nan 0.000 0.476 78 T N 1.861 116.357 114.554 -0.097 0.000 2.980 78 T HA 0.097 4.447 4.350 0.000 0.000 0.239 78 T C 0.898 175.592 174.700 -0.009 0.000 1.011 78 T CA 0.235 62.308 62.100 -0.045 0.000 1.171 78 T CB -0.030 68.817 68.868 -0.035 0.000 0.873 78 T HN 0.523 nan 8.240 nan 0.000 0.431 79 S N 0.649 116.345 115.700 -0.006 0.000 2.722 79 S HA 0.759 5.229 4.470 0.000 0.000 0.292 79 S C -0.709 173.903 174.600 0.019 0.000 1.135 79 S CA -0.940 57.276 58.200 0.026 0.000 1.003 79 S CB 1.293 64.510 63.200 0.030 0.000 1.067 79 S HN 0.290 nan 8.310 nan 0.000 0.546 80 M N 2.382 122.006 119.600 0.039 0.000 2.204 80 M HA 0.569 5.049 4.480 0.000 0.000 0.293 80 M C -2.755 173.537 176.300 -0.014 0.000 0.994 80 M CA -2.146 53.149 55.300 -0.009 0.000 0.925 80 M CB 1.994 34.597 32.600 0.004 0.000 1.577 80 M HN 0.583 nan 8.290 nan 0.000 0.439 81 P HA 0.577 nan 4.420 nan 0.000 0.281 81 P C -1.133 176.090 177.300 -0.127 0.000 1.281 81 P CA -0.420 62.590 63.100 -0.149 0.000 0.811 81 P CB 0.992 32.517 31.700 -0.292 0.000 1.154 82 T N 0.470 114.909 114.554 -0.192 0.000 2.848 82 T HA 0.561 4.911 4.350 0.000 0.000 0.285 82 T C -0.871 173.725 174.700 -0.174 0.000 0.995 82 T CA -0.031 62.032 62.100 -0.063 0.000 0.970 82 T CB 0.267 69.129 68.868 -0.010 0.000 0.976 82 T HN 0.099 nan 8.240 nan 0.000 0.441 83 F N 2.455 122.487 119.950 0.137 0.000 2.436 83 F HA 0.561 5.088 4.527 0.000 0.000 0.340 83 F C 0.749 176.629 175.800 0.132 0.000 1.113 83 F CA -0.903 57.164 58.000 0.111 0.000 1.022 83 F CB 1.399 40.419 39.000 0.034 0.000 1.128 83 F HN 0.054 nan 8.300 nan 0.000 0.466 84 K N 2.349 122.943 120.400 0.323 0.000 2.324 84 K HA 0.629 4.949 4.320 0.000 0.000 0.253 84 K C -1.461 175.174 176.600 0.058 0.000 0.932 84 K CA -0.912 55.475 56.287 0.166 0.000 0.799 84 K CB 2.963 35.637 32.500 0.291 0.000 1.154 84 K HN 0.498 nan 8.250 nan 0.000 0.425 85 V N 4.221 124.034 119.914 -0.168 0.000 2.448 85 V HA 0.489 4.609 4.120 0.000 0.000 0.295 85 V C -1.675 174.188 176.094 -0.384 0.000 1.025 85 V CA -0.476 61.683 62.300 -0.235 0.000 0.859 85 V CB 0.697 32.282 31.823 -0.396 0.000 0.988 85 V HN 0.577 nan 8.190 nan 0.000 0.431 86 Y N 4.643 124.830 120.300 -0.187 0.000 2.360 86 Y HA 0.646 5.196 4.550 0.000 0.000 0.337 86 Y C 0.327 176.128 175.900 -0.164 0.000 1.039 86 Y CA -0.565 57.449 58.100 -0.143 0.000 1.109 86 Y CB 1.813 40.211 38.460 -0.104 0.000 1.201 86 Y HN 0.561 nan 8.280 nan 0.000 0.458 87 K N 2.803 123.207 120.400 0.006 0.000 2.463 87 K HA 0.282 4.602 4.320 0.000 0.000 0.255 87 K C -0.592 176.030 176.600 0.037 0.000 0.942 87 K CA -0.477 55.812 56.287 0.003 0.000 0.814 87 K CB 0.611 33.104 32.500 -0.011 0.000 1.122 87 K HN 0.819 nan 8.250 nan 0.000 0.425 88 N N 2.796 121.515 118.700 0.032 0.000 2.727 88 N HA -0.236 4.504 4.740 0.000 0.000 0.249 88 N C 0.447 175.979 175.510 0.036 0.000 1.048 88 N CA 1.129 54.196 53.050 0.028 0.000 0.714 88 N CB -0.806 37.698 38.487 0.028 0.000 0.959 88 N HN 1.130 nan 8.380 nan 0.000 0.544 89 G N -1.603 107.223 108.800 0.043 0.000 2.253 89 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 89 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 89 G C 0.102 175.092 174.900 0.150 0.000 0.998 89 G CA 0.595 45.725 45.100 0.049 0.000 0.621 89 G HN 0.523 nan 8.290 nan 0.000 0.524 90 S N -0.088 115.704 115.700 0.153 0.000 2.525 90 S HA 0.656 5.126 4.470 0.000 0.000 0.290 90 S C 0.423 175.085 174.600 0.103 0.000 1.152 90 S CA 0.480 58.768 58.200 0.147 0.000 1.072 90 S CB 1.557 64.796 63.200 0.064 0.000 1.027 90 S HN 1.191 nan 8.310 nan 0.000 0.500 91 S N 2.730 118.411 115.700 -0.032 0.000 2.505 91 S HA 0.275 4.745 4.470 0.000 0.000 0.276 91 S C 0.563 175.020 174.600 -0.238 0.000 1.274 91 S CA -0.593 57.337 58.200 -0.450 0.000 1.053 91 S CB 0.393 63.310 63.200 -0.472 0.000 0.919 91 S HN 0.466 nan 8.310 nan 0.000 0.490 92 V N 3.512 123.262 119.914 -0.274 0.000 3.090 92 V HA 0.356 4.476 4.120 0.000 0.000 0.237 92 V C 0.509 176.554 176.094 -0.080 0.000 1.209 92 V CA 0.432 62.651 62.300 -0.136 0.000 1.209 92 V CB 0.132 31.879 31.823 -0.127 0.000 0.971 92 V HN 0.837 nan 8.190 nan 0.000 0.477 93 D N -0.657 119.658 120.400 -0.141 0.000 2.645 93 D HA 0.506 5.146 4.640 0.000 0.000 0.228 93 D C -1.205 175.066 176.300 -0.047 0.000 1.148 93 D CA 0.129 54.117 54.000 -0.021 0.000 0.860 93 D CB 2.807 43.690 40.800 0.138 0.000 1.548 93 D HN 0.157 nan 8.370 nan 0.000 0.460 94 T N 1.551 116.114 114.554 0.015 0.000 3.109 94 T HA 0.520 4.870 4.350 0.000 0.000 0.311 94 T C -1.683 173.067 174.700 0.084 0.000 1.011 94 T CA -0.648 61.477 62.100 0.041 0.000 1.026 94 T CB 0.692 69.563 68.868 0.004 0.000 1.047 94 T HN 0.250 nan 8.240 nan 0.000 0.448 95 L N 6.009 127.321 121.223 0.149 0.000 2.322 95 L HA 0.761 5.101 4.340 0.000 0.000 0.281 95 L C -1.325 175.670 176.870 0.209 0.000 1.014 95 L CA -0.684 54.255 54.840 0.166 0.000 0.815 95 L CB 1.234 43.394 42.059 0.169 0.000 1.247 95 L HN 0.695 nan 8.230 nan 0.000 0.421 96 L N 5.437 126.745 121.223 0.142 0.000 2.322 96 L HA 0.903 5.243 4.340 0.000 0.000 0.279 96 L C 0.636 177.589 176.870 0.138 0.000 1.036 96 L CA -0.349 54.564 54.840 0.122 0.000 0.807 96 L CB 1.219 43.318 42.059 0.067 0.000 1.226 96 L HN 0.900 nan 8.230 nan 0.000 0.433 97 G N 2.024 110.910 108.800 0.144 0.000 2.707 97 G HA2 0.090 4.050 3.960 0.000 0.000 0.686 97 G HA3 0.090 4.050 3.960 0.000 0.000 0.686 97 G C -0.584 174.443 174.900 0.212 0.000 1.315 97 G CA -0.322 44.859 45.100 0.136 0.000 0.832 97 G HN 1.003 nan 8.290 nan 0.000 0.573 98 A N 0.738 123.650 122.820 0.154 0.000 3.158 98 A HA 0.637 4.957 4.320 0.000 0.000 0.319 98 A C 0.318 177.941 177.584 0.065 0.000 1.204 98 A CA -0.066 52.071 52.037 0.167 0.000 0.992 98 A CB -0.081 19.004 19.000 0.142 0.000 1.110 98 A HN 0.844 nan 8.150 nan 0.000 0.519 99 N N 0.951 119.668 118.700 0.028 0.000 2.446 99 N HA 0.113 4.853 4.740 0.000 0.000 0.265 99 N C -0.503 174.925 175.510 -0.137 0.000 0.975 99 N CA -0.382 52.639 53.050 -0.048 0.000 0.928 99 N CB 1.297 39.768 38.487 -0.028 0.000 1.160 99 N HN 0.307 nan 8.380 nan 0.000 0.495 100 D N 1.685 121.911 120.400 -0.289 0.000 2.116 100 D HA -0.147 4.493 4.640 0.000 0.000 0.193 100 D C 1.532 177.596 176.300 -0.393 0.000 0.998 100 D CA 1.659 55.251 54.000 -0.680 0.000 0.836 100 D CB 0.002 40.156 40.800 -1.077 0.000 0.951 100 D HN 0.521 nan 8.370 nan 0.000 0.449 101 S N 0.719 116.288 115.700 -0.219 0.000 2.382 101 S HA -0.128 4.342 4.470 0.000 0.000 0.228 101 S C 2.149 176.734 174.600 -0.025 0.000 1.027 101 S CA 1.126 59.278 58.200 -0.079 0.000 0.991 101 S CB -0.363 62.803 63.200 -0.057 0.000 0.823 101 S HN 0.392 nan 8.310 nan 0.000 0.469 102 A N 1.661 124.457 122.820 -0.039 0.000 1.902 102 A HA -0.028 4.292 4.320 0.000 0.000 0.217 102 A C 2.154 179.729 177.584 -0.014 0.000 1.181 102 A CA 1.428 53.455 52.037 -0.015 0.000 0.623 102 A CB -0.732 18.263 19.000 -0.009 0.000 0.818 102 A HN 0.403 nan 8.150 nan 0.000 0.443 103 L N -0.050 121.155 121.223 -0.030 0.000 2.056 103 L HA -0.096 4.244 4.340 0.000 0.000 0.207 103 L C 2.260 179.166 176.870 0.061 0.000 1.078 103 L CA 2.426 57.236 54.840 -0.050 0.000 0.749 103 L CB -0.553 41.454 42.059 -0.086 0.000 0.901 103 L HN 0.422 nan 8.230 nan 0.000 0.433 104 K N -0.874 119.646 120.400 0.200 0.000 2.063 104 K HA -0.234 4.086 4.320 0.000 0.000 0.208 104 K C 2.142 178.750 176.600 0.013 0.000 1.048 104 K CA 1.801 58.187 56.287 0.165 0.000 0.928 104 K CB -0.117 32.561 32.500 0.297 0.000 0.713 104 K HN 0.518 nan 8.250 nan 0.000 0.442 105 Q N 0.344 120.157 119.800 0.021 0.000 2.084 105 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 105 Q C 2.238 178.224 176.000 -0.023 0.000 0.978 105 Q CA 1.230 57.030 55.803 -0.005 0.000 0.844 105 Q CB -0.049 28.690 28.738 0.002 0.000 0.898 105 Q HN 0.241 nan 8.270 nan 0.000 0.426 106 L N 0.603 121.822 121.223 -0.006 0.000 2.017 106 L HA -0.187 4.153 4.340 0.000 0.000 0.208 106 L C 1.990 178.887 176.870 0.045 0.000 1.073 106 L CA 1.601 56.465 54.840 0.040 0.000 0.745 106 L CB -0.294 41.789 42.059 0.039 0.000 0.894 106 L HN 0.202 nan 8.230 nan 0.000 0.432 107 I N -0.778 119.743 120.570 -0.082 0.000 2.252 107 I HA -0.263 3.907 4.170 0.000 0.000 0.245 107 I C 2.458 178.428 176.117 -0.245 0.000 1.102 107 I CA 1.298 62.473 61.300 -0.208 0.000 1.385 107 I CB -0.299 37.438 38.000 -0.439 0.000 1.064 107 I HN 0.314 nan 8.210 nan 0.000 0.414 108 E N 1.325 121.379 120.200 -0.243 0.000 2.097 108 E HA -0.294 4.056 4.350 0.000 0.000 0.196 108 E C 2.130 178.679 176.600 -0.086 0.000 1.000 108 E CA 1.473 57.800 56.400 -0.122 0.000 0.804 108 E CB -0.078 29.598 29.700 -0.040 0.000 0.740 108 E HN 0.205 nan 8.360 nan 0.000 0.454 109 K N -1.129 119.189 120.400 -0.138 0.000 2.211 109 K HA -0.189 4.131 4.320 0.000 0.000 0.204 109 K C 0.788 177.091 176.600 -0.495 0.000 1.047 109 K CA 1.431 57.522 56.287 -0.326 0.000 0.935 109 K CB 0.003 32.242 32.500 -0.435 0.000 0.728 109 K HN 0.283 nan 8.250 nan 0.000 0.452 110 Y N -1.576 118.702 120.300 -0.037 0.000 2.453 110 Y HA 0.387 4.937 4.550 0.000 0.000 0.247 110 Y C 0.377 176.283 175.900 0.010 0.000 1.124 110 Y CA -0.176 57.914 58.100 -0.017 0.000 1.243 110 Y CB 1.200 39.643 38.460 -0.028 0.000 1.213 110 Y HN 0.031 nan 8.280 nan 0.000 0.523 111 A N 0.000 122.893 122.820 0.122 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.138 52.037 0.169 0.000 0.836 111 A CB 0.000 19.143 19.000 0.238 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486