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 2yy9_1_A DATA FIRST_RESID 7 DATA SEQUENCE GHSVRVLQEL NKQREKGQYC DATLDVGGLV FKAHWSVLAC CSHFFQRIYG DATA SEQUENCE XXXXGSVVLP AGFAEIFGLL LDFFYTGHLA LTSGNRDQVL LAAKELRVPE DATA SEQUENCE AVELCQSFQP 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 7 G C 0.000 174.919 174.900 0.032 0.000 0.946 7 G CA 0.000 45.116 45.100 0.026 0.000 0.502 8 H N 1.951 121.011 119.070 -0.018 0.000 2.290 8 H HA -0.159 4.396 4.556 -0.001 0.000 0.298 8 H C 2.745 178.057 175.328 -0.026 0.000 1.087 8 H CA 3.233 59.268 56.048 -0.021 0.000 1.291 8 H CB 0.236 29.985 29.762 -0.022 0.000 1.369 8 H HN 0.381 nan 8.280 nan 0.000 0.492 9 S N -0.687 115.010 115.700 -0.006 0.000 2.402 9 S HA -0.113 4.356 4.470 -0.001 0.000 0.229 9 S C 2.264 176.802 174.600 -0.104 0.000 1.021 9 S CA 1.114 59.273 58.200 -0.068 0.000 0.974 9 S CB -0.760 62.444 63.200 0.006 0.000 0.800 9 S HN 0.238 nan 8.310 nan 0.000 0.484 10 V N 2.370 122.240 119.914 -0.073 0.000 2.307 10 V HA -0.132 3.988 4.120 -0.001 0.000 0.245 10 V C 2.990 179.034 176.094 -0.082 0.000 1.045 10 V CA 2.063 64.325 62.300 -0.062 0.000 1.024 10 V CB -0.769 31.032 31.823 -0.037 0.000 0.651 10 V HN 0.468 nan 8.190 nan 0.000 0.449 11 R N -0.435 119.999 120.500 -0.111 0.000 2.091 11 R HA -0.137 4.203 4.340 -0.001 0.000 0.238 11 R C 2.251 178.465 176.300 -0.144 0.000 1.136 11 R CA 1.529 57.559 56.100 -0.117 0.000 0.959 11 R CB -0.615 29.609 30.300 -0.126 0.000 0.856 11 R HN 0.402 nan 8.270 nan 0.000 0.437 12 V N 1.283 121.057 119.914 -0.234 0.000 2.295 12 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 12 V C 2.191 178.215 176.094 -0.116 0.000 1.049 12 V CA 1.520 63.696 62.300 -0.208 0.000 1.024 12 V CB -0.425 31.235 31.823 -0.271 0.000 0.648 12 V HN 0.231 nan 8.190 nan 0.000 0.447 13 L N 0.745 121.908 121.223 -0.099 0.000 2.093 13 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 13 L C 2.619 179.502 176.870 0.022 0.000 1.085 13 L CA 1.999 56.809 54.840 -0.050 0.000 0.755 13 L CB -0.757 41.260 42.059 -0.070 0.000 0.904 13 L HN 0.591 nan 8.230 nan 0.000 0.435 14 Q N -1.700 118.099 119.800 -0.002 0.000 2.369 14 Q HA -0.189 4.151 4.340 -0.001 0.000 0.206 14 Q C 1.719 177.733 176.000 0.024 0.000 0.963 14 Q CA 1.143 56.959 55.803 0.022 0.000 0.894 14 Q CB -0.321 28.418 28.738 0.001 0.000 0.965 14 Q HN 0.412 nan 8.270 nan 0.000 0.475 15 E N 1.644 121.846 120.200 0.003 0.000 2.158 15 E HA -0.008 4.342 4.350 -0.001 0.000 0.191 15 E C 1.797 178.429 176.600 0.053 0.000 0.982 15 E CA 0.632 57.039 56.400 0.012 0.000 0.823 15 E CB -0.105 29.581 29.700 -0.023 0.000 0.766 15 E HN 0.405 nan 8.360 nan 0.000 0.468 16 L N 0.425 121.683 121.223 0.058 0.000 2.072 16 L HA -0.074 4.265 4.340 -0.001 0.000 0.205 16 L C 2.498 179.520 176.870 0.253 0.000 1.079 16 L CA 1.371 56.284 54.840 0.123 0.000 0.752 16 L CB -0.494 41.576 42.059 0.017 0.000 0.906 16 L HN 0.281 nan 8.230 nan 0.000 0.436 17 N N 0.255 119.082 118.700 0.211 0.000 2.120 17 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 17 N C 1.857 177.338 175.510 -0.047 0.000 1.024 17 N CA 1.172 54.228 53.050 0.011 0.000 0.852 17 N CB 0.144 38.678 38.487 0.077 0.000 1.003 17 N HN 0.219 nan 8.380 nan 0.000 0.424 18 K N 0.545 120.957 120.400 0.020 0.000 2.097 18 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 18 K C 2.234 178.856 176.600 0.037 0.000 1.049 18 K CA 1.228 57.525 56.287 0.015 0.000 0.933 18 K CB -0.012 32.505 32.500 0.027 0.000 0.717 18 K HN 0.285 nan 8.250 nan 0.000 0.442 19 Q N 0.156 120.019 119.800 0.105 0.000 2.030 19 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 19 Q C 2.034 178.085 176.000 0.086 0.000 0.986 19 Q CA 2.081 57.989 55.803 0.176 0.000 0.843 19 Q CB -0.104 28.851 28.738 0.361 0.000 0.904 19 Q HN 0.290 nan 8.270 nan 0.000 0.420 20 R N 0.696 121.218 120.500 0.036 0.000 2.148 20 R HA -0.085 4.254 4.340 -0.001 0.000 0.227 20 R C 1.576 177.799 176.300 -0.128 0.000 1.103 20 R CA 1.335 57.354 56.100 -0.136 0.000 0.983 20 R CB -0.367 29.746 30.300 -0.311 0.000 0.874 20 R HN 0.175 nan 8.270 nan 0.000 0.451 21 E N 1.622 121.758 120.200 -0.108 0.000 2.204 21 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 21 E C 1.054 177.615 176.600 -0.065 0.000 0.990 21 E CA 1.259 57.609 56.400 -0.083 0.000 0.821 21 E CB -0.029 29.633 29.700 -0.063 0.000 0.750 21 E HN 0.592 nan 8.360 nan 0.000 0.477 22 K N -0.552 119.818 120.400 -0.049 0.000 2.358 22 K HA 0.193 4.512 4.320 -0.001 0.000 0.197 22 K C 1.001 177.564 176.600 -0.061 0.000 1.025 22 K CA 0.440 56.700 56.287 -0.045 0.000 1.104 22 K CB 0.875 33.361 32.500 -0.024 0.000 0.855 22 K HN 0.147 nan 8.250 nan 0.000 0.531 23 G N 2.156 110.911 108.800 -0.074 0.000 2.155 23 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 23 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 23 G C -0.258 174.580 174.900 -0.103 0.000 0.983 23 G CA 0.150 45.195 45.100 -0.091 0.000 0.676 23 G HN 0.396 nan 8.290 nan 0.000 0.528 24 Q N -1.199 118.552 119.800 -0.081 0.000 2.304 24 Q HA 0.456 4.795 4.340 -0.001 0.000 0.260 24 Q C 0.678 176.670 176.000 -0.013 0.000 0.965 24 Q CA -0.434 55.268 55.803 -0.169 0.000 0.898 24 Q CB 0.336 29.011 28.738 -0.105 0.000 1.196 24 Q HN 0.584 nan 8.270 nan 0.000 0.402 25 Y N -1.544 118.787 120.300 0.052 0.000 4.324 25 Y HA -0.276 4.274 4.550 -0.000 0.000 0.224 25 Y C -0.244 175.690 175.900 0.057 0.000 1.113 25 Y CA -0.090 58.071 58.100 0.101 0.000 1.887 25 Y CB -2.324 36.249 38.460 0.188 0.000 1.602 25 Y HN 0.570 nan 8.280 nan 0.000 0.654 26 C N 2.466 121.763 119.300 -0.004 0.000 2.192 26 C HA 0.215 4.674 4.460 -0.001 0.000 0.337 26 C C 1.422 176.427 174.990 0.025 0.000 1.103 26 C CA -0.577 58.362 59.018 -0.131 0.000 1.581 26 C CB -0.521 27.074 27.740 -0.242 0.000 2.070 26 C HN 0.494 nan 8.230 nan 0.000 0.485 27 D N 1.279 121.773 120.400 0.157 0.000 2.378 27 D HA 0.091 4.730 4.640 -0.001 0.000 0.227 27 D C 0.605 177.111 176.300 0.343 0.000 1.012 27 D CA 0.369 54.541 54.000 0.288 0.000 0.905 27 D CB 0.087 41.152 40.800 0.441 0.000 0.895 27 D HN 0.531 nan 8.370 nan 0.000 0.532 28 A N -0.132 122.724 122.820 0.060 0.000 2.356 28 A HA 0.607 4.926 4.320 -0.001 0.000 0.310 28 A C -0.522 177.006 177.584 -0.094 0.000 1.075 28 A CA -0.707 51.242 52.037 -0.148 0.000 0.746 28 A CB 1.705 20.119 19.000 -0.976 0.000 1.221 28 A HN 0.049 nan 8.150 nan 0.000 0.443 29 T N 3.065 117.622 114.554 0.005 0.000 2.840 29 T HA 0.622 4.972 4.350 -0.001 0.000 0.287 29 T C -0.939 173.799 174.700 0.064 0.000 0.991 29 T CA -0.425 61.694 62.100 0.032 0.000 0.964 29 T CB -0.059 68.838 68.868 0.048 0.000 0.954 29 T HN 0.512 nan 8.240 nan 0.000 0.438 30 L N 4.588 125.871 121.223 0.099 0.000 2.322 30 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 30 L C -0.147 176.800 176.870 0.128 0.000 1.014 30 L CA -1.035 53.874 54.840 0.115 0.000 0.815 30 L CB 1.659 43.795 42.059 0.128 0.000 1.247 30 L HN 0.632 nan 8.230 nan 0.000 0.421 31 D N 3.568 124.003 120.400 0.059 0.000 2.414 31 D HA 0.390 5.030 4.640 -0.001 0.000 0.232 31 D C -1.157 175.126 176.300 -0.030 0.000 1.070 31 D CA -0.219 53.804 54.000 0.038 0.000 0.839 31 D CB 2.141 42.958 40.800 0.027 0.000 1.079 31 D HN 0.308 nan 8.370 nan 0.000 0.521 32 V N 2.029 121.933 119.914 -0.017 0.000 2.588 32 V HA 0.808 4.928 4.120 -0.001 0.000 0.304 32 V C 0.825 176.919 176.094 0.000 0.000 1.042 32 V CA 0.650 62.895 62.300 -0.093 0.000 0.877 32 V CB 0.936 32.602 31.823 -0.262 0.000 0.996 32 V HN 0.790 nan 8.190 nan 0.000 0.425 33 G N 5.005 113.788 108.800 -0.028 0.000 2.629 33 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.313 33 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.313 33 G C 0.907 175.807 174.900 0.000 0.000 1.217 33 G CA 0.579 45.677 45.100 -0.004 0.000 0.994 33 G HN 2.189 nan 8.290 nan 0.000 0.549 34 G N -0.302 108.505 108.800 0.011 0.000 3.062 34 G HA2 0.530 4.490 3.960 -0.001 0.000 0.228 34 G HA3 0.530 4.490 3.960 -0.001 0.000 0.228 34 G C 0.630 175.524 174.900 -0.010 0.000 1.094 34 G CA 0.296 45.395 45.100 -0.002 0.000 0.782 34 G HN 0.699 nan 8.290 nan 0.000 0.541 35 L N 1.672 122.903 121.223 0.014 0.000 2.360 35 L HA 0.429 4.768 4.340 -0.001 0.000 0.276 35 L C -0.049 176.799 176.870 -0.035 0.000 1.121 35 L CA -0.466 54.349 54.840 -0.041 0.000 0.845 35 L CB 1.573 43.659 42.059 0.045 0.000 1.143 35 L HN -0.142 nan 8.230 nan 0.000 0.452 36 V N 4.892 124.707 119.914 -0.165 0.000 2.472 36 V HA 0.516 4.636 4.120 -0.001 0.000 0.290 36 V C -0.779 175.173 176.094 -0.237 0.000 1.037 36 V CA -0.222 62.027 62.300 -0.084 0.000 0.908 36 V CB 1.424 33.207 31.823 -0.067 0.000 0.985 36 V HN 0.475 nan 8.190 nan 0.000 0.454 37 F N 5.810 125.774 119.950 0.024 0.000 2.540 37 F HA 0.627 5.154 4.527 -0.000 0.000 0.317 37 F C 0.268 176.056 175.800 -0.019 0.000 1.104 37 F CA -0.809 57.212 58.000 0.035 0.000 0.913 37 F CB 2.116 41.218 39.000 0.169 0.000 1.170 37 F HN 0.247 nan 8.300 nan 0.000 0.450 38 K N 2.294 122.756 120.400 0.103 0.000 2.130 38 K HA 0.910 5.229 4.320 -0.001 0.000 0.268 38 K C -0.598 175.964 176.600 -0.064 0.000 0.983 38 K CA -0.519 55.758 56.287 -0.015 0.000 0.893 38 K CB 1.932 34.389 32.500 -0.072 0.000 1.066 38 K HN 0.785 nan 8.250 nan 0.000 0.450 39 A N 1.854 124.589 122.820 -0.142 0.000 2.564 39 A HA 0.539 4.859 4.320 -0.001 0.000 0.291 39 A C -1.760 175.695 177.584 -0.214 0.000 1.102 39 A CA -0.832 51.128 52.037 -0.128 0.000 0.660 39 A CB 0.700 19.671 19.000 -0.049 0.000 1.283 39 A HN 0.775 nan 8.150 nan 0.000 0.430 40 H N -0.739 118.406 119.070 0.126 0.000 2.476 40 H HA 0.360 4.915 4.556 -0.001 0.000 0.328 40 H C -0.043 175.304 175.328 0.032 0.000 1.073 40 H CA -0.085 56.033 56.048 0.116 0.000 1.229 40 H CB 0.874 30.741 29.762 0.175 0.000 1.432 40 H HN 0.744 nan 8.280 nan 0.000 0.477 41 W N 1.487 122.911 121.300 0.207 0.000 2.342 41 W HA -0.253 4.406 4.660 -0.001 0.000 0.297 41 W C 2.445 178.977 176.519 0.022 0.000 1.213 41 W CA 1.779 59.209 57.345 0.141 0.000 1.251 41 W CB -0.140 29.491 29.460 0.283 0.000 1.136 41 W HN 0.666 nan 8.180 nan 0.000 0.526 42 S N -0.418 115.430 115.700 0.247 0.000 2.383 42 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 42 S C 1.699 176.290 174.600 -0.016 0.000 1.030 42 S CA 1.650 59.891 58.200 0.069 0.000 1.002 42 S CB -1.127 62.101 63.200 0.046 0.000 0.829 42 S HN 0.089 nan 8.310 nan 0.000 0.467 43 V N 2.035 121.930 119.914 -0.033 0.000 2.379 43 V HA -0.008 4.111 4.120 -0.001 0.000 0.245 43 V C 2.536 178.526 176.094 -0.172 0.000 1.044 43 V CA 1.433 63.613 62.300 -0.200 0.000 1.036 43 V CB -0.849 30.719 31.823 -0.426 0.000 0.664 43 V HN 0.439 nan 8.190 nan 0.000 0.453 44 L N 0.352 121.540 121.223 -0.058 0.000 2.083 44 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 44 L C 2.639 179.534 176.870 0.042 0.000 1.083 44 L CA 1.535 56.352 54.840 -0.038 0.000 0.752 44 L CB -0.700 41.157 42.059 -0.336 0.000 0.899 44 L HN 0.368 nan 8.230 nan 0.000 0.433 45 A N -1.221 121.639 122.820 0.067 0.000 2.066 45 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 45 A C 2.324 179.870 177.584 -0.063 0.000 1.157 45 A CA 1.280 53.356 52.037 0.065 0.000 0.670 45 A CB -0.902 18.111 19.000 0.022 0.000 0.804 45 A HN 0.537 nan 8.150 nan 0.000 0.453 46 C N -1.879 117.334 119.300 -0.145 0.000 2.432 46 C HA -0.079 4.381 4.460 -0.001 0.000 0.280 46 C C 2.256 177.078 174.990 -0.278 0.000 1.353 46 C CA 0.933 59.832 59.018 -0.199 0.000 1.766 46 C CB -1.317 26.286 27.740 -0.230 0.000 1.924 46 C HN 0.751 nan 8.230 nan 0.000 0.509 47 C N -1.120 117.932 119.300 -0.413 0.000 3.392 47 C HA 0.292 4.752 4.460 -0.001 0.000 0.301 47 C C 0.925 175.675 174.990 -0.399 0.000 1.354 47 C CA -0.148 58.561 59.018 -0.515 0.000 1.732 47 C CB -1.101 26.059 27.740 -0.967 0.000 2.269 47 C HN 0.548 nan 8.230 nan 0.000 0.673 48 S N -0.212 115.363 115.700 -0.209 0.000 2.561 48 S HA 0.417 4.886 4.470 -0.001 0.000 0.303 48 S C 0.487 175.130 174.600 0.071 0.000 1.110 48 S CA -0.295 57.935 58.200 0.050 0.000 1.034 48 S CB 0.312 63.848 63.200 0.561 0.000 1.010 48 S HN 0.444 nan 8.310 nan 0.000 0.482 49 H N 3.818 123.000 119.070 0.185 0.000 2.470 49 H HA 0.012 4.567 4.556 -0.001 0.000 0.289 49 H C 1.449 176.887 175.328 0.183 0.000 1.033 49 H CA 1.260 57.399 56.048 0.151 0.000 1.331 49 H CB -0.148 29.678 29.762 0.107 0.000 1.414 49 H HN 0.782 nan 8.280 nan 0.000 0.545 50 F N 0.744 120.775 119.950 0.135 0.000 2.146 50 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 50 F C 1.878 177.699 175.800 0.034 0.000 1.096 50 F CA 1.160 59.164 58.000 0.006 0.000 1.275 50 F CB -0.603 38.299 39.000 -0.164 0.000 1.008 50 F HN -0.079 nan 8.300 nan 0.000 0.480 51 F N 0.554 120.751 119.950 0.412 0.000 2.325 51 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 51 F C 2.477 178.486 175.800 0.349 0.000 1.090 51 F CA 0.981 59.233 58.000 0.420 0.000 1.392 51 F CB -0.555 38.737 39.000 0.487 0.000 1.053 51 F HN 0.008 nan 8.300 nan 0.000 0.521 52 Q N 0.086 120.107 119.800 0.367 0.000 2.084 52 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 52 Q C 2.253 178.345 176.000 0.153 0.000 0.978 52 Q CA 1.388 57.322 55.803 0.220 0.000 0.844 52 Q CB -0.141 28.703 28.738 0.178 0.000 0.898 52 Q HN 0.387 nan 8.270 nan 0.000 0.426 53 R N 0.486 121.040 120.500 0.091 0.000 2.092 53 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 53 R C 2.085 178.361 176.300 -0.041 0.000 1.119 53 R CA 1.225 57.331 56.100 0.009 0.000 0.970 53 R CB -0.321 29.961 30.300 -0.029 0.000 0.864 53 R HN 0.391 nan 8.270 nan 0.000 0.440 54 I N -2.364 118.148 120.570 -0.097 0.000 3.806 54 I HA 0.127 4.297 4.170 -0.001 0.000 0.321 54 I C -0.312 175.769 176.117 -0.060 0.000 1.315 54 I CA -0.385 60.857 61.300 -0.098 0.000 1.148 54 I CB -0.128 37.746 38.000 -0.209 0.000 1.028 54 I HN -0.089 nan 8.210 nan 0.000 0.415 55 Y N 2.050 122.206 120.300 -0.240 0.000 2.341 55 Y HA 0.738 5.287 4.550 -0.001 0.000 0.340 55 Y C 0.261 175.949 175.900 -0.353 0.000 0.997 55 Y CA -0.237 57.529 58.100 -0.556 0.000 1.149 55 Y CB 0.838 38.995 38.460 -0.504 0.000 1.171 55 Y HN 0.219 nan 8.280 nan 0.000 0.494 62 S N -1.608 114.210 115.700 0.196 0.000 2.911 62 S HA -0.114 4.356 4.470 -0.001 0.000 0.837 62 S C -0.167 174.542 174.600 0.182 0.000 0.825 62 S CA 0.050 58.344 58.200 0.156 0.000 1.489 62 S CB -1.052 62.206 63.200 0.098 0.000 1.063 62 S HN 1.652 nan 8.310 nan 0.000 0.469 63 V N 4.582 124.617 119.914 0.202 0.000 2.495 63 V HA 0.617 4.737 4.120 -0.001 0.000 0.298 63 V C 0.197 176.380 176.094 0.150 0.000 1.031 63 V CA -0.746 61.691 62.300 0.228 0.000 0.871 63 V CB 2.118 34.160 31.823 0.365 0.000 0.988 63 V HN 0.735 nan 8.190 nan 0.000 0.432 64 V N 5.838 125.822 119.914 0.116 0.000 2.398 64 V HA 0.508 4.628 4.120 -0.001 0.000 0.286 64 V C -0.259 175.847 176.094 0.021 0.000 1.026 64 V CA -0.578 61.749 62.300 0.045 0.000 0.868 64 V CB 1.513 33.349 31.823 0.023 0.000 0.982 64 V HN 0.497 nan 8.190 nan 0.000 0.443 65 L N 5.694 126.872 121.223 -0.074 0.000 2.313 65 L HA 0.631 4.970 4.340 -0.001 0.000 0.268 65 L C -2.196 174.511 176.870 -0.272 0.000 1.010 65 L CA -2.266 52.472 54.840 -0.171 0.000 0.814 65 L CB 1.411 43.314 42.059 -0.260 0.000 1.304 65 L HN 0.418 nan 8.230 nan 0.000 0.441 66 P HA 0.017 nan 4.420 nan 0.000 0.264 66 P C 0.264 177.299 177.300 -0.441 0.000 1.193 66 P CA -0.059 62.712 63.100 -0.548 0.000 0.763 66 P CB 0.652 31.793 31.700 -0.932 0.000 0.810 67 A N 4.197 126.873 122.820 -0.240 0.000 2.076 67 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 67 A C 2.206 179.751 177.584 -0.065 0.000 1.160 67 A CA 1.742 53.708 52.037 -0.117 0.000 0.653 67 A CB -1.389 17.567 19.000 -0.073 0.000 0.801 67 A HN 0.642 nan 8.150 nan 0.000 0.455 68 G N -2.207 106.522 108.800 -0.119 0.000 2.776 68 G HA2 0.032 3.992 3.960 -0.001 0.000 0.209 68 G HA3 0.032 3.992 3.960 -0.001 0.000 0.209 68 G C 1.044 176.122 174.900 0.297 0.000 1.145 68 G CA 0.417 45.539 45.100 0.037 0.000 0.791 68 G HN 0.602 nan 8.290 nan 0.000 0.530 69 F N -0.033 119.903 119.950 -0.023 0.000 2.731 69 F HA 0.227 4.753 4.527 -0.001 0.000 0.298 69 F C 2.753 178.584 175.800 0.050 0.000 1.106 69 F CA -0.110 57.891 58.000 0.001 0.000 1.329 69 F CB 0.394 39.377 39.000 -0.029 0.000 1.100 69 F HN 0.212 nan 8.300 nan 0.000 0.592 70 A N 1.140 124.090 122.820 0.216 0.000 1.896 70 A HA -0.333 3.986 4.320 -0.001 0.000 0.220 70 A C 1.987 179.691 177.584 0.200 0.000 1.206 70 A CA 2.385 54.541 52.037 0.198 0.000 0.647 70 A CB -0.981 18.096 19.000 0.128 0.000 0.828 70 A HN 0.449 nan 8.150 nan 0.000 0.455 71 E N -0.550 119.735 120.200 0.142 0.000 2.130 71 E HA -0.210 4.140 4.350 -0.001 0.000 0.196 71 E C 1.308 177.959 176.600 0.084 0.000 0.998 71 E CA 1.775 58.235 56.400 0.100 0.000 0.806 71 E CB -0.179 29.562 29.700 0.069 0.000 0.738 71 E HN 0.813 nan 8.360 nan 0.000 0.459 72 I N -2.691 117.924 120.570 0.075 0.000 4.081 72 I HA 0.189 4.359 4.170 -0.001 0.000 0.333 72 I C 1.205 177.303 176.117 -0.032 0.000 1.413 72 I CA -0.265 61.034 61.300 -0.002 0.000 1.110 72 I CB -0.087 37.868 38.000 -0.075 0.000 1.082 72 I HN -0.080 nan 8.210 nan 0.000 0.402 73 F N 2.809 122.694 119.950 -0.109 0.000 2.171 73 F HA 0.117 4.643 4.527 -0.001 0.000 0.300 73 F C 2.271 177.828 175.800 -0.405 0.000 1.090 73 F CA 1.644 59.486 58.000 -0.263 0.000 1.293 73 F CB -0.541 38.284 39.000 -0.292 0.000 1.013 73 F HN 0.204 nan 8.300 nan 0.000 0.486 74 G N 0.527 109.162 108.800 -0.276 0.000 2.422 74 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 74 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 74 G C 1.802 176.537 174.900 -0.275 0.000 1.146 74 G CA 1.045 46.002 45.100 -0.239 0.000 0.769 74 G HN 0.419 nan 8.290 nan 0.000 0.547 75 L N -0.097 120.997 121.223 -0.214 0.000 1.994 75 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 75 L C 2.769 179.493 176.870 -0.244 0.000 1.071 75 L CA 0.589 55.321 54.840 -0.180 0.000 0.745 75 L CB -0.592 41.366 42.059 -0.167 0.000 0.892 75 L HN 0.139 nan 8.230 nan 0.000 0.431 76 L N -0.031 120.961 121.223 -0.385 0.000 2.043 76 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 76 L C 2.554 179.010 176.870 -0.692 0.000 1.075 76 L CA 1.926 56.496 54.840 -0.451 0.000 0.752 76 L CB -0.426 41.312 42.059 -0.535 0.000 0.891 76 L HN 0.270 nan 8.230 nan 0.000 0.432 77 L N 0.105 120.762 121.223 -0.943 0.000 2.072 77 L HA -0.169 4.171 4.340 -0.001 0.000 0.205 77 L C 2.216 178.924 176.870 -0.272 0.000 1.079 77 L CA 1.622 55.928 54.840 -0.890 0.000 0.752 77 L CB -0.755 40.748 42.059 -0.927 0.000 0.906 77 L HN 0.229 nan 8.230 nan 0.000 0.436 78 D N -0.884 119.417 120.400 -0.165 0.000 2.104 78 D HA -0.282 4.357 4.640 -0.001 0.000 0.194 78 D C 2.047 178.419 176.300 0.120 0.000 0.994 78 D CA 1.528 55.538 54.000 0.017 0.000 0.830 78 D CB -0.401 40.415 40.800 0.027 0.000 0.959 78 D HN 0.368 nan 8.370 nan 0.000 0.452 79 F N 1.090 121.032 119.950 -0.015 0.000 2.120 79 F HA -0.272 4.255 4.527 -0.001 0.000 0.300 79 F C 1.971 177.911 175.800 0.234 0.000 1.095 79 F CA 1.198 59.244 58.000 0.076 0.000 1.249 79 F CB -0.322 38.702 39.000 0.040 0.000 0.995 79 F HN -0.178 nan 8.300 nan 0.000 0.480 80 F N -0.472 119.373 119.950 -0.174 0.000 2.102 80 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 80 F C 2.193 177.772 175.800 -0.369 0.000 1.105 80 F CA 1.369 59.181 58.000 -0.313 0.000 1.239 80 F CB -1.742 37.161 39.000 -0.160 0.000 0.991 80 F HN 0.013 nan 8.300 nan 0.000 0.474 81 Y N -0.594 119.715 120.300 0.016 0.000 2.546 81 Y HA 0.000 4.550 4.550 -0.001 0.000 0.287 81 Y C 2.178 178.038 175.900 -0.066 0.000 1.158 81 Y CA 1.186 59.267 58.100 -0.031 0.000 1.307 81 Y CB -0.385 38.077 38.460 0.003 0.000 1.036 81 Y HN 0.154 nan 8.280 nan 0.000 0.532 82 T N -6.636 107.940 114.554 0.036 0.000 2.993 82 T HA 0.382 4.732 4.350 -0.001 0.000 0.260 82 T C 1.665 176.339 174.700 -0.044 0.000 0.939 82 T CA 0.468 62.579 62.100 0.018 0.000 0.886 82 T CB 0.287 69.204 68.868 0.083 0.000 1.209 82 T HN 0.238 nan 8.240 nan 0.000 0.518 83 G N 1.468 110.142 108.800 -0.212 0.000 2.176 83 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 83 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 83 G C -0.098 174.881 174.900 0.131 0.000 0.979 83 G CA 0.341 45.282 45.100 -0.265 0.000 0.641 83 G HN 0.991 nan 8.290 nan 0.000 0.530 84 H N 0.062 119.221 119.070 0.148 0.000 2.587 84 H HA 0.556 5.111 4.556 -0.001 0.000 0.325 84 H C -0.702 174.805 175.328 0.298 0.000 1.012 84 H CA -0.779 55.405 56.048 0.227 0.000 1.213 84 H CB 0.942 30.766 29.762 0.102 0.000 1.431 84 H HN 0.162 nan 8.280 nan 0.000 0.492 85 L N 5.169 126.227 121.223 -0.276 0.000 2.261 85 L HA 0.303 4.642 4.340 -0.001 0.000 0.289 85 L C 0.441 176.904 176.870 -0.678 0.000 1.059 85 L CA -0.546 54.058 54.840 -0.393 0.000 0.816 85 L CB 0.618 42.391 42.059 -0.476 0.000 1.191 85 L HN 0.769 nan 8.230 nan 0.000 0.431 86 A N 5.965 128.480 122.820 -0.508 0.000 3.076 86 A HA 0.160 4.479 4.320 -0.001 0.000 0.269 86 A C 0.053 177.480 177.584 -0.261 0.000 1.916 86 A CA -0.309 51.554 52.037 -0.289 0.000 1.492 86 A CB -0.834 18.132 19.000 -0.058 0.000 1.000 86 A HN 0.538 nan 8.150 nan 0.000 0.615 87 L N 1.369 122.361 121.223 -0.384 0.000 2.452 87 L HA 0.486 4.825 4.340 -0.001 0.000 0.267 87 L C 1.094 177.716 176.870 -0.414 0.000 1.188 87 L CA 1.086 55.587 54.840 -0.564 0.000 0.821 87 L CB 0.948 42.351 42.059 -1.094 0.000 1.102 87 L HN 0.698 nan 8.230 nan 0.000 0.470 88 T N -2.999 111.334 114.554 -0.368 0.000 2.840 88 T HA 0.283 4.632 4.350 -0.001 0.000 0.317 88 T C 0.705 175.448 174.700 0.072 0.000 1.401 88 T CA -0.105 61.974 62.100 -0.036 0.000 1.028 88 T CB 0.961 69.825 68.868 -0.006 0.000 1.317 88 T HN 0.497 nan 8.240 nan 0.000 0.495 89 S N 0.541 116.388 115.700 0.245 0.000 2.419 89 S HA 0.036 4.505 4.470 -0.001 0.000 0.233 89 S C 2.183 176.841 174.600 0.096 0.000 1.016 89 S CA 1.284 59.619 58.200 0.225 0.000 0.974 89 S CB -1.119 62.174 63.200 0.154 0.000 0.786 89 S HN 1.236 nan 8.310 nan 0.000 0.492 90 G N 2.538 111.371 108.800 0.055 0.000 2.464 90 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.217 90 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.217 90 G C 1.284 176.182 174.900 -0.003 0.000 1.138 90 G CA 0.572 45.687 45.100 0.024 0.000 0.793 90 G HN 0.852 nan 8.290 nan 0.000 0.539 91 N N -0.998 117.681 118.700 -0.035 0.000 2.220 91 N HA 0.081 4.820 4.740 -0.001 0.000 0.195 91 N C 1.879 177.327 175.510 -0.104 0.000 1.123 91 N CA -0.488 52.522 53.050 -0.067 0.000 0.874 91 N CB -0.057 38.379 38.487 -0.086 0.000 0.995 91 N HN -0.014 nan 8.380 nan 0.000 0.498 92 R N 1.931 122.370 120.500 -0.101 0.000 2.113 92 R HA -0.178 4.161 4.340 -0.001 0.000 0.244 92 R C 0.586 176.836 176.300 -0.082 0.000 1.142 92 R CA 2.040 58.069 56.100 -0.118 0.000 0.953 92 R CB -0.535 29.763 30.300 -0.002 0.000 0.860 92 R HN 0.326 nan 8.270 nan 0.000 0.438 93 D N 0.294 120.670 120.400 -0.040 0.000 2.178 93 D HA -0.131 4.509 4.640 -0.001 0.000 0.202 93 D C 2.063 178.326 176.300 -0.062 0.000 0.974 93 D CA 0.927 54.905 54.000 -0.037 0.000 0.841 93 D CB -0.091 40.702 40.800 -0.011 0.000 0.953 93 D HN 0.429 nan 8.370 nan 0.000 0.478 94 Q N 0.198 119.955 119.800 -0.071 0.000 2.016 94 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 94 Q C 2.436 178.332 176.000 -0.174 0.000 0.978 94 Q CA 0.806 56.555 55.803 -0.090 0.000 0.833 94 Q CB 0.103 28.803 28.738 -0.063 0.000 0.895 94 Q HN 0.102 nan 8.270 nan 0.000 0.427 95 V N 1.429 121.232 119.914 -0.184 0.000 2.343 95 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 95 V C 2.196 178.148 176.094 -0.236 0.000 1.051 95 V CA 1.461 63.618 62.300 -0.239 0.000 1.036 95 V CB -0.591 31.082 31.823 -0.249 0.000 0.654 95 V HN 0.437 nan 8.190 nan 0.000 0.451 96 L N -0.518 120.599 121.223 -0.178 0.000 2.017 96 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 96 L C 2.459 179.246 176.870 -0.139 0.000 1.073 96 L CA 2.054 56.810 54.840 -0.140 0.000 0.745 96 L CB -0.299 41.707 42.059 -0.088 0.000 0.894 96 L HN 0.376 nan 8.230 nan 0.000 0.432 97 L N 0.409 121.550 121.223 -0.137 0.000 2.046 97 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 97 L C 2.584 179.319 176.870 -0.225 0.000 1.077 97 L CA 2.121 56.892 54.840 -0.115 0.000 0.747 97 L CB -0.815 41.210 42.059 -0.056 0.000 0.896 97 L HN 0.251 nan 8.230 nan 0.000 0.432 98 A N -0.721 121.816 122.820 -0.472 0.000 1.930 98 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 98 A C 2.431 179.779 177.584 -0.393 0.000 1.175 98 A CA 1.508 53.035 52.037 -0.851 0.000 0.627 98 A CB -1.036 17.271 19.000 -1.155 0.000 0.815 98 A HN 0.558 nan 8.150 nan 0.000 0.443 99 A N -0.097 122.571 122.820 -0.252 0.000 1.898 99 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 99 A C 2.115 179.661 177.584 -0.063 0.000 1.181 99 A CA 1.749 53.710 52.037 -0.126 0.000 0.620 99 A CB -0.378 18.539 19.000 -0.139 0.000 0.819 99 A HN 0.526 nan 8.150 nan 0.000 0.442 100 K N -0.757 119.603 120.400 -0.068 0.000 2.026 100 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 100 K C 2.150 178.755 176.600 0.008 0.000 1.048 100 K CA 1.551 57.829 56.287 -0.014 0.000 0.929 100 K CB -0.134 32.359 32.500 -0.012 0.000 0.713 100 K HN 0.449 nan 8.250 nan 0.000 0.439 101 E N 0.930 121.123 120.200 -0.012 0.000 2.085 101 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 101 E C 1.207 177.767 176.600 -0.066 0.000 0.994 101 E CA 1.109 57.515 56.400 0.010 0.000 0.801 101 E CB 0.030 29.790 29.700 0.099 0.000 0.743 101 E HN 0.045 nan 8.360 nan 0.000 0.453 102 L N 1.164 122.317 121.223 -0.115 0.000 2.612 102 L HA 0.179 4.519 4.340 -0.001 0.000 0.230 102 L C -0.042 176.885 176.870 0.095 0.000 1.140 102 L CA 0.425 55.160 54.840 -0.176 0.000 0.896 102 L CB -0.356 41.628 42.059 -0.125 0.000 1.065 102 L HN 0.078 nan 8.230 nan 0.000 0.447 103 R N -1.118 119.452 120.500 0.116 0.000 3.264 103 R HA -0.138 4.202 4.340 -0.001 0.000 0.251 103 R C -0.565 175.818 176.300 0.138 0.000 0.971 103 R CA 0.249 56.462 56.100 0.187 0.000 0.658 103 R CB -2.785 27.703 30.300 0.314 0.000 1.095 103 R HN 0.093 nan 8.270 nan 0.000 0.443 104 V N 0.777 120.747 119.914 0.093 0.000 2.217 104 V HA 0.105 4.225 4.120 -0.001 0.000 0.264 104 V C -1.090 175.020 176.094 0.027 0.000 1.107 104 V CA -1.477 60.859 62.300 0.060 0.000 0.913 104 V CB 1.441 33.359 31.823 0.159 0.000 1.153 104 V HN 0.067 nan 8.190 nan 0.000 0.469 105 P HA -0.241 nan 4.420 nan 0.000 0.216 105 P C 1.613 178.924 177.300 0.018 0.000 1.167 105 P CA 1.539 64.667 63.100 0.047 0.000 0.914 105 P CB 0.488 32.234 31.700 0.077 0.000 0.793 106 E N -1.174 119.047 120.200 0.034 0.000 2.118 106 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 106 E C 2.073 178.620 176.600 -0.087 0.000 0.992 106 E CA 1.282 57.713 56.400 0.052 0.000 0.804 106 E CB -0.582 29.246 29.700 0.214 0.000 0.741 106 E HN 0.135 nan 8.360 nan 0.000 0.458 107 A N 0.310 123.013 122.820 -0.194 0.000 1.930 107 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 107 A C 2.430 179.879 177.584 -0.226 0.000 1.175 107 A CA 1.463 53.262 52.037 -0.398 0.000 0.627 107 A CB -0.754 18.025 19.000 -0.368 0.000 0.815 107 A HN 0.264 nan 8.150 nan 0.000 0.443 108 V N -2.012 117.831 119.914 -0.118 0.000 2.358 108 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 108 V C 2.093 178.150 176.094 -0.061 0.000 1.047 108 V CA 2.345 64.598 62.300 -0.079 0.000 1.035 108 V CB -1.088 30.715 31.823 -0.034 0.000 0.658 108 V HN 0.602 nan 8.190 nan 0.000 0.452 109 E N 0.362 120.536 120.200 -0.044 0.000 2.058 109 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 109 E C 2.212 178.798 176.600 -0.024 0.000 0.997 109 E CA 2.104 58.493 56.400 -0.019 0.000 0.801 109 E CB -0.220 29.480 29.700 -0.000 0.000 0.746 109 E HN 0.703 nan 8.360 nan 0.000 0.450 110 L N 0.067 121.249 121.223 -0.069 0.000 2.046 110 L HA -0.264 4.075 4.340 -0.001 0.000 0.208 110 L C 2.779 179.626 176.870 -0.039 0.000 1.077 110 L CA 1.079 55.878 54.840 -0.067 0.000 0.747 110 L CB -0.378 41.572 42.059 -0.181 0.000 0.896 110 L HN 0.357 nan 8.230 nan 0.000 0.432 111 C N -0.626 118.618 119.300 -0.093 0.000 2.446 111 C HA -0.143 4.316 4.460 -0.001 0.000 0.277 111 C C 2.810 177.825 174.990 0.042 0.000 1.275 111 C CA 0.497 59.479 59.018 -0.061 0.000 1.727 111 C CB -0.864 26.808 27.740 -0.114 0.000 2.010 111 C HN 0.540 nan 8.230 nan 0.000 0.486 112 Q N 0.394 120.204 119.800 0.017 0.000 2.167 112 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 112 Q C 2.197 178.227 176.000 0.050 0.000 0.970 112 Q CA 1.562 57.383 55.803 0.030 0.000 0.855 112 Q CB -0.235 28.509 28.738 0.010 0.000 0.911 112 Q HN 0.597 nan 8.270 nan 0.000 0.438 113 S N 0.179 115.915 115.700 0.060 0.000 2.528 113 S HA 0.051 4.520 4.470 -0.001 0.000 0.219 113 S C 0.301 174.955 174.600 0.091 0.000 0.985 113 S CA -0.376 57.858 58.200 0.057 0.000 0.914 113 S CB -0.092 63.136 63.200 0.047 0.000 0.776 113 S HN 0.318 nan 8.310 nan 0.000 0.526 114 F N 3.418 123.349 119.950 -0.032 0.000 2.623 114 F HA -0.050 4.476 4.527 -0.001 0.000 0.386 114 F C 0.598 176.387 175.800 -0.019 0.000 1.068 114 F CA 0.409 58.392 58.000 -0.029 0.000 1.265 114 F CB 0.386 39.361 39.000 -0.042 0.000 1.026 114 F HN 0.057 nan 8.300 nan 0.000 0.568 115 Q N 8.686 128.037 119.800 -0.748 0.000 2.394 115 Q HA 0.373 4.712 4.340 -0.001 0.000 0.261 115 Q C -2.452 172.999 176.000 -0.915 0.000 1.023 115 Q CA -1.999 53.427 55.803 -0.629 0.000 0.720 115 Q CB 1.371 29.940 28.738 -0.281 0.000 1.241 115 Q HN 0.500 nan 8.270 nan 0.000 0.483 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 62.767 63.100 -0.555 0.000 0.800 116 P CB 0.000 31.546 31.700 -0.257 0.000 0.726