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 3lkl_1_B DATA FIRST_RESID 0 DATA SEQUENCE AFAVSSELXX XXXARTYRVE GQLFYGSVED FXAAFDFREP LERVTIDVSR DATA SEQUENCE AHIWDISSVQ ALDXAVLKFR REGAEVRIVG XNEASETLVD RLA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.760 177.584 0.294 0.000 1.274 0 A CA 0.000 52.176 52.037 0.232 0.000 0.836 0 A CB 0.000 19.180 19.000 0.300 0.000 0.831 1 F N -2.094 117.924 119.950 0.114 0.000 2.650 1 F HA 0.966 5.494 4.527 0.000 0.000 0.320 1 F C -0.359 175.490 175.800 0.081 0.000 1.091 1 F CA -0.895 57.166 58.000 0.101 0.000 0.962 1 F CB 1.279 40.355 39.000 0.127 0.000 1.363 1 F HN 0.514 nan 8.300 nan 0.000 0.482 2 A N 1.194 124.038 122.820 0.041 0.000 2.515 2 A HA 0.793 5.113 4.320 0.000 0.000 0.298 2 A C -2.063 175.581 177.584 0.100 0.000 1.059 2 A CA -0.836 51.139 52.037 -0.103 0.000 0.698 2 A CB 1.775 20.722 19.000 -0.088 0.000 1.289 2 A HN 0.918 nan 8.150 nan 0.000 0.404 3 V N 1.873 121.800 119.914 0.020 0.000 2.588 3 V HA 0.732 4.853 4.120 0.000 0.000 0.304 3 V C 0.228 176.286 176.094 -0.061 0.000 1.042 3 V CA 0.001 62.307 62.300 0.010 0.000 0.877 3 V CB 1.587 33.359 31.823 -0.084 0.000 0.996 3 V HN 1.300 nan 8.190 nan 0.000 0.425 4 S N 3.028 118.697 115.700 -0.053 0.000 2.810 4 S HA 0.998 5.468 4.470 0.000 0.000 0.315 4 S C -0.440 174.042 174.600 -0.197 0.000 1.138 4 S CA -0.393 57.740 58.200 -0.111 0.000 0.889 4 S CB 2.279 65.430 63.200 -0.082 0.000 1.236 4 S HN 1.211 nan 8.310 nan 0.000 0.548 5 S N -0.898 114.644 115.700 -0.263 0.000 2.567 5 S HA 0.688 5.158 4.470 0.000 0.000 0.270 5 S C -1.670 172.772 174.600 -0.262 0.000 1.152 5 S CA -0.878 57.078 58.200 -0.406 0.000 0.835 5 S CB 1.525 64.196 63.200 -0.881 0.000 1.115 5 S HN 0.955 nan 8.310 nan 0.000 0.459 6 E N 0.719 120.783 120.200 -0.227 0.000 2.263 6 E HA 0.535 4.885 4.350 0.000 0.000 0.268 6 E C -1.024 175.506 176.600 -0.116 0.000 0.884 6 E CA -0.782 55.533 56.400 -0.142 0.000 0.766 6 E CB 1.203 30.850 29.700 -0.089 0.000 1.196 6 E HN 0.522 nan 8.360 nan 0.000 0.416 14 R N 0.868 121.392 120.500 0.040 0.000 2.637 14 R HA 0.774 5.115 4.340 0.000 0.000 0.291 14 R C -1.005 175.329 176.300 0.057 0.000 0.963 14 R CA -0.153 55.957 56.100 0.016 0.000 0.901 14 R CB 1.570 31.877 30.300 0.013 0.000 1.160 14 R HN 0.451 nan 8.270 nan 0.000 0.457 15 T N 3.794 118.346 114.554 -0.003 0.000 2.779 15 T HA 0.339 4.689 4.350 0.000 0.000 0.280 15 T C -1.303 173.390 174.700 -0.012 0.000 0.987 15 T CA -0.276 61.853 62.100 0.049 0.000 0.966 15 T CB 0.430 69.312 68.868 0.023 0.000 0.933 15 T HN 0.321 nan 8.240 nan 0.000 0.442 16 Y N 2.198 122.529 120.300 0.052 0.000 2.320 16 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 16 Y C 0.858 176.786 175.900 0.048 0.000 1.055 16 Y CA -0.855 57.266 58.100 0.035 0.000 1.143 16 Y CB 0.944 39.460 38.460 0.094 0.000 1.193 16 Y HN 0.332 nan 8.280 nan 0.000 0.477 17 R N 3.240 123.819 120.500 0.131 0.000 2.265 17 R HA 0.600 4.941 4.340 0.000 0.000 0.328 17 R C -1.725 174.648 176.300 0.122 0.000 0.969 17 R CA -0.528 55.631 56.100 0.098 0.000 0.832 17 R CB 0.722 31.043 30.300 0.035 0.000 1.139 17 R HN 0.550 nan 8.270 nan 0.000 0.457 18 V N 4.976 124.984 119.914 0.157 0.000 2.427 18 V HA 0.325 4.445 4.120 0.000 0.000 0.286 18 V C -0.140 176.033 176.094 0.131 0.000 1.034 18 V CA -0.517 61.903 62.300 0.201 0.000 0.893 18 V CB 1.517 33.517 31.823 0.295 0.000 0.982 18 V HN 0.827 nan 8.190 nan 0.000 0.452 19 E N 2.856 123.145 120.200 0.148 0.000 2.369 19 E HA 0.837 5.187 4.350 0.000 0.000 0.270 19 E C 0.151 176.836 176.600 0.142 0.000 0.909 19 E CA -0.470 55.981 56.400 0.086 0.000 0.775 19 E CB 2.462 32.193 29.700 0.051 0.000 1.270 19 E HN 1.024 nan 8.360 nan 0.000 0.445 20 G N 1.024 109.873 108.800 0.083 0.000 2.508 20 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 20 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 20 G C -1.183 173.821 174.900 0.172 0.000 1.287 20 G CA -0.691 44.505 45.100 0.159 0.000 0.916 20 G HN 0.445 nan 8.290 nan 0.000 0.574 21 Q N 0.261 120.210 119.800 0.248 0.000 2.325 21 Q HA 0.651 4.992 4.340 0.000 0.000 0.262 21 Q C -0.175 175.820 176.000 -0.009 0.000 0.968 21 Q CA -0.267 55.661 55.803 0.208 0.000 0.877 21 Q CB 1.426 30.318 28.738 0.257 0.000 1.253 21 Q HN 0.556 nan 8.270 nan 0.000 0.448 22 L N 4.093 125.210 121.223 -0.178 0.000 2.276 22 L HA 0.532 4.872 4.340 0.000 0.000 0.286 22 L C -0.484 176.227 176.870 -0.265 0.000 1.024 22 L CA -0.233 54.438 54.840 -0.282 0.000 0.826 22 L CB 0.342 42.186 42.059 -0.358 0.000 1.211 22 L HN 0.468 nan 8.230 nan 0.000 0.422 23 F N 0.242 120.261 119.950 0.115 0.000 2.618 23 F HA 0.235 4.763 4.527 0.000 0.000 0.332 23 F C 0.961 176.814 175.800 0.088 0.000 1.061 23 F CA -0.705 57.385 58.000 0.149 0.000 0.974 23 F CB 1.115 40.206 39.000 0.152 0.000 1.310 23 F HN 0.275 nan 8.300 nan 0.000 0.491 24 Y N 1.619 122.075 120.300 0.260 0.000 2.029 24 Y HA -0.291 4.259 4.550 0.001 0.000 0.269 24 Y C 2.180 178.147 175.900 0.112 0.000 1.201 24 Y CA 2.263 60.438 58.100 0.125 0.000 1.115 24 Y CB -0.920 37.594 38.460 0.090 0.000 0.945 24 Y HN 0.655 nan 8.280 nan 0.000 0.497 25 G N -1.412 107.499 108.800 0.185 0.000 2.475 25 G HA2 -0.308 3.653 3.960 0.000 0.000 0.220 25 G HA3 -0.308 3.653 3.960 0.000 0.000 0.220 25 G C 1.549 176.485 174.900 0.060 0.000 1.125 25 G CA 1.432 46.578 45.100 0.077 0.000 0.755 25 G HN 0.581 nan 8.290 nan 0.000 0.565 26 S N 0.217 115.988 115.700 0.117 0.000 2.577 26 S HA 0.140 4.610 4.470 0.000 0.000 0.219 26 S C 2.170 176.818 174.600 0.081 0.000 0.962 26 S CA 0.629 58.928 58.200 0.165 0.000 0.921 26 S CB 0.322 63.667 63.200 0.241 0.000 0.789 26 S HN 0.600 nan 8.310 nan 0.000 0.497 27 V N 1.816 121.722 119.914 -0.014 0.000 2.287 27 V HA -0.243 3.878 4.120 0.000 0.000 0.248 27 V C 2.655 178.859 176.094 0.184 0.000 1.053 27 V CA 2.050 64.366 62.300 0.026 0.000 1.027 27 V CB -1.047 30.743 31.823 -0.056 0.000 0.646 27 V HN 0.637 nan 8.190 nan 0.000 0.447 28 E N 0.338 120.613 120.200 0.125 0.000 2.106 28 E HA -0.262 4.088 4.350 0.000 0.000 0.192 28 E C 1.771 178.492 176.600 0.201 0.000 0.984 28 E CA 1.752 58.240 56.400 0.146 0.000 0.806 28 E CB -0.735 29.017 29.700 0.085 0.000 0.750 28 E HN 0.620 nan 8.360 nan 0.000 0.458 29 D N 0.774 121.322 120.400 0.246 0.000 2.144 29 D HA -0.037 4.603 4.640 0.000 0.000 0.200 29 D C 0.921 177.485 176.300 0.439 0.000 0.978 29 D CA 0.390 54.575 54.000 0.308 0.000 0.833 29 D CB -0.489 40.526 40.800 0.357 0.000 0.961 29 D HN 0.149 nan 8.370 nan 0.000 0.470 33 A N -0.323 122.408 122.820 -0.148 0.000 2.119 33 A HA 0.447 4.767 4.320 0.000 0.000 0.217 33 A C 0.499 177.731 177.584 -0.587 0.000 1.153 33 A CA 0.786 52.592 52.037 -0.384 0.000 0.692 33 A CB -0.492 18.169 19.000 -0.566 0.000 0.799 33 A HN 0.497 nan 8.150 nan 0.000 0.458 34 F N -0.724 118.955 119.950 -0.452 0.000 2.458 34 F HA 0.469 4.996 4.527 0.000 0.000 0.330 34 F C -0.018 175.345 175.800 -0.728 0.000 1.082 34 F CA -1.251 56.287 58.000 -0.769 0.000 0.995 34 F CB 1.223 39.388 39.000 -1.392 0.000 1.170 34 F HN -0.027 nan 8.300 nan 0.000 0.478 35 D N 1.999 122.216 120.400 -0.304 0.000 2.472 35 D HA 0.253 4.893 4.640 0.000 0.000 0.234 35 D C 0.040 176.236 176.300 -0.174 0.000 1.088 35 D CA -0.336 53.543 54.000 -0.201 0.000 0.882 35 D CB 0.175 40.961 40.800 -0.023 0.000 1.037 35 D HN 0.264 nan 8.370 nan 0.000 0.520 36 F N 1.713 121.699 119.950 0.060 0.000 2.661 36 F HA 0.139 4.666 4.527 0.000 0.000 0.298 36 F C 2.146 177.962 175.800 0.026 0.000 1.137 36 F CA 0.186 58.199 58.000 0.021 0.000 1.454 36 F CB -0.103 38.885 39.000 -0.020 0.000 1.103 36 F HN 0.279 nan 8.300 nan 0.000 0.577 37 R N 0.611 121.211 120.500 0.166 0.000 2.200 37 R HA -0.038 4.302 4.340 0.000 0.000 0.208 37 R C 0.709 177.056 176.300 0.079 0.000 1.033 37 R CA 0.133 56.297 56.100 0.108 0.000 1.000 37 R CB -0.536 29.813 30.300 0.081 0.000 0.906 37 R HN 0.322 nan 8.270 nan 0.000 0.462 38 E N 3.811 124.056 120.200 0.076 0.000 2.481 38 E HA -0.006 4.344 4.350 0.000 0.000 0.240 38 E C -2.086 174.556 176.600 0.070 0.000 1.193 38 E CA -1.571 54.868 56.400 0.065 0.000 0.955 38 E CB 0.247 29.990 29.700 0.071 0.000 1.006 38 E HN -0.030 nan 8.360 nan 0.000 0.483 39 P HA 0.020 nan 4.420 nan 0.000 0.263 39 P C -0.939 176.391 177.300 0.049 0.000 1.195 39 P CA 0.530 63.660 63.100 0.049 0.000 0.762 39 P CB 0.400 32.121 31.700 0.035 0.000 0.799 40 L N 1.148 122.404 121.223 0.055 0.000 2.466 40 L HA 0.434 4.774 4.340 0.000 0.000 0.258 40 L C 1.540 178.439 176.870 0.048 0.000 0.973 40 L CA -0.815 54.058 54.840 0.054 0.000 0.826 40 L CB 1.753 43.858 42.059 0.075 0.000 1.372 40 L HN 0.239 nan 8.230 nan 0.000 0.409 41 E N 1.112 121.336 120.200 0.039 0.000 2.028 41 E HA 0.196 4.546 4.350 0.000 0.000 0.190 41 E C 0.954 177.577 176.600 0.037 0.000 0.984 41 E CA 1.656 58.075 56.400 0.032 0.000 0.800 41 E CB 0.030 29.745 29.700 0.024 0.000 0.758 41 E HN 0.660 nan 8.360 nan 0.000 0.448 42 R N -0.512 120.015 120.500 0.044 0.000 2.532 42 R HA 0.673 5.013 4.340 0.000 0.000 0.297 42 R C -1.034 175.310 176.300 0.073 0.000 0.984 42 R CA -0.149 55.980 56.100 0.049 0.000 0.884 42 R CB 1.114 31.437 30.300 0.038 0.000 1.182 42 R HN 0.421 nan 8.270 nan 0.000 0.442 43 V N 2.046 122.014 119.914 0.090 0.000 2.495 43 V HA 0.668 4.789 4.120 0.000 0.000 0.298 43 V C 0.084 176.252 176.094 0.123 0.000 1.031 43 V CA -0.748 61.635 62.300 0.138 0.000 0.871 43 V CB 2.152 34.075 31.823 0.167 0.000 0.988 43 V HN 0.935 nan 8.190 nan 0.000 0.432 44 T N 5.882 120.525 114.554 0.147 0.000 2.794 44 T HA 0.654 5.004 4.350 0.000 0.000 0.280 44 T C -0.305 174.512 174.700 0.195 0.000 0.987 44 T CA -0.138 62.040 62.100 0.129 0.000 0.993 44 T CB 1.051 69.974 68.868 0.091 0.000 0.939 44 T HN 0.402 nan 8.240 nan 0.000 0.449 45 I N 3.329 123.995 120.570 0.160 0.000 2.355 45 I HA 0.273 4.444 4.170 0.000 0.000 0.288 45 I C -0.336 175.871 176.117 0.149 0.000 0.999 45 I CA -0.680 60.742 61.300 0.203 0.000 1.163 45 I CB 1.216 39.313 38.000 0.162 0.000 1.316 45 I HN 0.500 nan 8.210 nan 0.000 0.454 46 D N 6.930 127.423 120.400 0.156 0.000 2.392 46 D HA 0.232 4.872 4.640 0.000 0.000 0.228 46 D C 0.316 176.675 176.300 0.097 0.000 1.074 46 D CA -0.459 53.600 54.000 0.099 0.000 0.838 46 D CB 1.810 42.657 40.800 0.077 0.000 1.067 46 D HN 0.321 nan 8.370 nan 0.000 0.511 47 V N 1.825 121.777 119.914 0.063 0.000 3.214 47 V HA 0.151 4.271 4.120 0.000 0.000 0.330 47 V C 1.540 177.622 176.094 -0.021 0.000 1.403 47 V CA 0.437 62.762 62.300 0.042 0.000 1.143 47 V CB -0.517 31.329 31.823 0.038 0.000 1.098 47 V HN 0.464 nan 8.190 nan 0.000 0.463 48 S N 1.075 116.765 115.700 -0.017 0.000 2.399 48 S HA -0.119 4.351 4.470 0.000 0.000 0.231 48 S C 2.004 176.552 174.600 -0.086 0.000 1.022 48 S CA 1.522 59.693 58.200 -0.047 0.000 0.983 48 S CB -0.607 62.578 63.200 -0.025 0.000 0.803 48 S HN 0.936 nan 8.310 nan 0.000 0.480 49 R N 0.995 121.456 120.500 -0.065 0.000 2.319 49 R HA 0.736 5.076 4.340 0.000 0.000 0.204 49 R C 0.765 176.967 176.300 -0.162 0.000 0.954 49 R CA 0.662 56.705 56.100 -0.094 0.000 1.066 49 R CB -1.246 29.035 30.300 -0.032 0.000 0.991 49 R HN 0.810 nan 8.270 nan 0.000 0.486 50 A N 0.293 122.997 122.820 -0.193 0.000 2.354 50 A HA 0.728 5.048 4.320 0.000 0.000 0.321 50 A C -1.072 176.256 177.584 -0.427 0.000 1.125 50 A CA -0.733 51.169 52.037 -0.225 0.000 0.799 50 A CB 0.835 19.786 19.000 -0.082 0.000 1.293 50 A HN 0.516 nan 8.150 nan 0.000 0.452 51 H N 0.900 119.820 119.070 -0.250 0.000 2.481 51 H HA 0.388 4.944 4.556 0.001 0.000 0.333 51 H C -0.912 174.007 175.328 -0.681 0.000 1.066 51 H CA -0.227 55.480 56.048 -0.568 0.000 1.209 51 H CB 1.286 30.534 29.762 -0.857 0.000 1.445 51 H HN 0.474 nan 8.280 nan 0.000 0.488 52 I N 2.752 123.039 120.570 -0.472 0.000 2.312 52 I HA -0.021 4.149 4.170 0.000 0.000 0.291 52 I C 0.305 176.159 176.117 -0.439 0.000 1.031 52 I CA -0.020 61.051 61.300 -0.381 0.000 1.293 52 I CB 0.837 38.697 38.000 -0.232 0.000 1.403 52 I HN 0.616 nan 8.210 nan 0.000 0.484 53 W N 3.694 124.915 121.300 -0.132 0.000 2.872 53 W HA 0.036 4.696 4.660 0.000 0.000 0.266 53 W C 0.258 176.807 176.519 0.050 0.000 1.276 53 W CA -0.198 57.127 57.345 -0.034 0.000 1.471 53 W CB 0.326 29.769 29.460 -0.028 0.000 1.071 53 W HN 0.489 nan 8.180 nan 0.000 0.619 54 D N -2.468 118.072 120.400 0.233 0.000 2.596 54 D HA 0.154 4.794 4.640 0.000 0.000 0.262 54 D C 0.711 177.065 176.300 0.090 0.000 1.210 54 D CA -0.719 53.390 54.000 0.182 0.000 0.873 54 D CB 0.417 41.358 40.800 0.235 0.000 1.408 54 D HN -0.330 nan 8.370 nan 0.000 0.441 55 I N 0.306 120.919 120.570 0.073 0.000 2.208 55 I HA -0.234 3.936 4.170 0.000 0.000 0.245 55 I C 1.902 178.043 176.117 0.039 0.000 1.097 55 I CA 1.367 62.691 61.300 0.040 0.000 1.363 55 I CB -1.321 36.700 38.000 0.036 0.000 1.051 55 I HN 0.431 nan 8.210 nan 0.000 0.413 56 S N 0.614 116.364 115.700 0.082 0.000 2.383 56 S HA -0.155 4.315 4.470 0.000 0.000 0.229 56 S C 2.192 176.792 174.600 0.000 0.000 1.030 56 S CA 1.570 59.820 58.200 0.084 0.000 1.002 56 S CB -0.278 63.053 63.200 0.217 0.000 0.829 56 S HN 0.425 nan 8.310 nan 0.000 0.467 57 S N 1.349 117.035 115.700 -0.022 0.000 2.368 57 S HA -0.067 4.404 4.470 0.000 0.000 0.224 57 S C 2.179 176.652 174.600 -0.213 0.000 1.029 57 S CA 1.325 59.422 58.200 -0.171 0.000 0.988 57 S CB -0.469 62.636 63.200 -0.157 0.000 0.838 57 S HN 0.504 nan 8.310 nan 0.000 0.462 58 V N 1.373 121.213 119.914 -0.123 0.000 2.427 58 V HA -0.171 3.950 4.120 0.000 0.000 0.248 58 V C 2.429 178.474 176.094 -0.081 0.000 1.051 58 V CA 1.743 63.978 62.300 -0.107 0.000 1.048 58 V CB -1.091 30.692 31.823 -0.066 0.000 0.666 58 V HN 0.302 nan 8.190 nan 0.000 0.456 59 Q N 1.664 121.430 119.800 -0.057 0.000 2.061 59 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 59 Q C 2.195 178.170 176.000 -0.042 0.000 0.984 59 Q CA 2.503 58.284 55.803 -0.037 0.000 0.846 59 Q CB -0.883 27.846 28.738 -0.015 0.000 0.902 59 Q HN 0.600 nan 8.270 nan 0.000 0.421 60 A N 0.309 123.092 122.820 -0.061 0.000 1.908 60 A HA -0.173 4.147 4.320 0.000 0.000 0.218 60 A C 2.041 179.669 177.584 0.074 0.000 1.181 60 A CA 1.631 53.663 52.037 -0.008 0.000 0.627 60 A CB -1.002 17.963 19.000 -0.057 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.445 61 L N 0.212 121.413 121.223 -0.037 0.000 2.042 61 L HA -0.089 4.251 4.340 0.000 0.000 0.210 61 L C 0.550 177.420 176.870 0.001 0.000 1.076 61 L CA 1.545 56.424 54.840 0.066 0.000 0.749 61 L CB -0.815 41.233 42.059 -0.018 0.000 0.893 61 L HN 0.298 nan 8.230 nan 0.000 0.432 65 V N 0.621 120.418 119.914 -0.195 0.000 2.407 65 V HA -0.184 3.936 4.120 0.000 0.000 0.248 65 V C 2.421 178.429 176.094 -0.144 0.000 1.055 65 V CA 2.307 64.528 62.300 -0.131 0.000 1.049 65 V CB -0.435 31.343 31.823 -0.076 0.000 0.662 65 V HN 0.526 nan 8.190 nan 0.000 0.455 66 L N -0.324 120.793 121.223 -0.176 0.000 2.056 66 L HA -0.132 4.208 4.340 0.000 0.000 0.207 66 L C 2.455 179.186 176.870 -0.231 0.000 1.078 66 L CA 1.869 56.606 54.840 -0.171 0.000 0.749 66 L CB -0.511 41.458 42.059 -0.151 0.000 0.901 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 K N -1.397 118.755 120.400 -0.414 0.000 2.148 67 K HA -0.159 4.161 4.320 0.000 0.000 0.204 67 K C 2.324 178.735 176.600 -0.316 0.000 1.050 67 K CA 1.686 57.653 56.287 -0.533 0.000 0.942 67 K CB -0.584 31.226 32.500 -1.150 0.000 0.724 67 K HN 0.405 nan 8.250 nan 0.000 0.446 68 F N 2.072 121.908 119.950 -0.189 0.000 2.146 68 F HA -0.098 4.429 4.527 0.000 0.000 0.298 68 F C 2.433 178.229 175.800 -0.006 0.000 1.096 68 F CA 1.456 59.472 58.000 0.026 0.000 1.275 68 F CB -0.861 38.186 39.000 0.078 0.000 1.008 68 F HN 0.071 nan 8.300 nan 0.000 0.480 69 R N -0.015 120.457 120.500 -0.047 0.000 2.090 69 R HA -0.015 4.325 4.340 0.000 0.000 0.228 69 R C 2.691 178.968 176.300 -0.038 0.000 1.110 69 R CA 1.281 57.360 56.100 -0.034 0.000 0.973 69 R CB -0.593 29.683 30.300 -0.041 0.000 0.869 69 R HN 0.530 nan 8.270 nan 0.000 0.440 70 R N 1.304 121.764 120.500 -0.066 0.000 2.127 70 R HA -0.180 4.160 4.340 0.000 0.000 0.238 70 R C 1.861 178.141 176.300 -0.033 0.000 1.134 70 R CA 2.026 58.090 56.100 -0.060 0.000 0.975 70 R CB -0.882 29.361 30.300 -0.094 0.000 0.865 70 R HN 0.212 nan 8.270 nan 0.000 0.447 71 E N -1.036 119.154 120.200 -0.017 0.000 2.170 71 E HA 0.143 4.494 4.350 0.000 0.000 0.191 71 E C 0.505 177.116 176.600 0.018 0.000 0.981 71 E CA 1.133 57.540 56.400 0.011 0.000 0.830 71 E CB 0.549 30.275 29.700 0.044 0.000 0.775 71 E HN 0.631 nan 8.360 nan 0.000 0.470 72 G N -0.296 108.515 108.800 0.018 0.000 2.513 72 G HA2 0.602 4.562 3.960 0.000 0.000 0.282 72 G HA3 0.602 4.562 3.960 0.000 0.000 0.282 72 G C -0.866 174.046 174.900 0.020 0.000 1.397 72 G CA -0.145 44.963 45.100 0.013 0.000 1.291 72 G HN 0.243 nan 8.290 nan 0.000 0.596 73 A N 1.715 124.555 122.820 0.033 0.000 2.296 73 A HA 0.721 5.041 4.320 0.000 0.000 0.264 73 A C 0.520 178.118 177.584 0.025 0.000 1.097 73 A CA -0.475 51.584 52.037 0.036 0.000 0.811 73 A CB 0.676 19.711 19.000 0.058 0.000 1.072 73 A HN 0.674 nan 8.150 nan 0.000 0.495 74 E N 0.517 120.732 120.200 0.025 0.000 2.259 74 E HA 0.425 4.775 4.350 0.000 0.000 0.281 74 E C -1.313 175.303 176.600 0.028 0.000 1.037 74 E CA -0.227 56.185 56.400 0.020 0.000 0.854 74 E CB 0.728 30.438 29.700 0.017 0.000 1.051 74 E HN 0.315 nan 8.360 nan 0.000 0.409 75 V N 3.503 123.429 119.914 0.020 0.000 2.459 75 V HA 0.645 4.765 4.120 0.000 0.000 0.295 75 V C 0.734 176.841 176.094 0.022 0.000 1.029 75 V CA -0.422 61.894 62.300 0.026 0.000 0.874 75 V CB 1.087 32.918 31.823 0.012 0.000 0.985 75 V HN 0.828 nan 8.190 nan 0.000 0.438 76 R N 3.388 123.908 120.500 0.034 0.000 2.875 76 R HA 0.971 5.311 4.340 0.000 0.000 0.251 76 R C -0.846 175.475 176.300 0.035 0.000 1.123 76 R CA -0.658 55.459 56.100 0.028 0.000 1.064 76 R CB 1.116 31.434 30.300 0.030 0.000 1.205 76 R HN 0.763 nan 8.270 nan 0.000 0.503 77 I N 1.164 121.751 120.570 0.028 0.000 2.540 77 I HA 0.295 4.465 4.170 0.000 0.000 0.280 77 I C -0.891 175.240 176.117 0.025 0.000 1.083 77 I CA -0.965 60.354 61.300 0.032 0.000 1.080 77 I CB 2.193 40.205 38.000 0.019 0.000 1.205 77 I HN 0.349 nan 8.210 nan 0.000 0.459 78 V N 5.359 125.293 119.914 0.033 0.000 2.546 78 V HA 0.813 4.933 4.120 0.000 0.000 0.284 78 V C 0.928 177.031 176.094 0.015 0.000 1.050 78 V CA 0.211 62.524 62.300 0.022 0.000 0.981 78 V CB 0.678 32.517 31.823 0.026 0.000 0.990 78 V HN 1.049 nan 8.190 nan 0.000 0.474 82 E N 1.687 121.862 120.200 -0.040 0.000 2.158 82 E HA 0.151 4.501 4.350 0.000 0.000 0.191 82 E C 1.720 178.275 176.600 -0.075 0.000 0.982 82 E CA 1.082 57.454 56.400 -0.047 0.000 0.823 82 E CB -0.070 29.607 29.700 -0.039 0.000 0.766 82 E HN 0.342 nan 8.360 nan 0.000 0.468 83 A N 2.185 124.950 122.820 -0.092 0.000 1.883 83 A HA -0.217 4.103 4.320 0.000 0.000 0.217 83 A C 2.454 179.945 177.584 -0.154 0.000 1.186 83 A CA 2.296 54.252 52.037 -0.136 0.000 0.624 83 A CB -0.804 18.130 19.000 -0.111 0.000 0.822 83 A HN 0.431 nan 8.150 nan 0.000 0.444 84 S N -0.643 114.987 115.700 -0.117 0.000 2.593 84 S HA 0.005 4.475 4.470 0.000 0.000 0.217 84 S C 1.510 176.047 174.600 -0.106 0.000 0.966 84 S CA 0.913 59.042 58.200 -0.118 0.000 0.914 84 S CB -0.119 63.033 63.200 -0.080 0.000 0.776 84 S HN 0.676 nan 8.310 nan 0.000 0.523 85 E N 2.224 122.368 120.200 -0.093 0.000 2.097 85 E HA -0.241 4.109 4.350 0.000 0.000 0.196 85 E C 1.880 178.418 176.600 -0.104 0.000 1.000 85 E CA 2.172 58.528 56.400 -0.073 0.000 0.804 85 E CB -0.783 28.887 29.700 -0.049 0.000 0.740 85 E HN 0.804 nan 8.360 nan 0.000 0.454 86 T N -0.149 114.285 114.554 -0.201 0.000 2.759 86 T HA -0.205 4.146 4.350 0.000 0.000 0.269 86 T C 1.862 176.474 174.700 -0.147 0.000 1.042 86 T CA 1.279 63.196 62.100 -0.305 0.000 1.140 86 T CB -0.344 67.983 68.868 -0.902 0.000 0.864 86 T HN 0.207 nan 8.240 nan 0.000 0.455 87 L N 1.117 122.264 121.223 -0.127 0.000 2.095 87 L HA 0.193 4.533 4.340 0.000 0.000 0.204 87 L C 2.565 179.431 176.870 -0.008 0.000 1.080 87 L CA 1.112 55.932 54.840 -0.033 0.000 0.759 87 L CB -0.674 41.358 42.059 -0.046 0.000 0.914 87 L HN 0.112 nan 8.230 nan 0.000 0.439 88 V N 0.269 120.167 119.914 -0.027 0.000 2.255 88 V HA -0.301 3.819 4.120 0.000 0.000 0.247 88 V C 2.273 178.367 176.094 -0.001 0.000 1.051 88 V CA 2.130 64.422 62.300 -0.014 0.000 1.018 88 V CB -0.828 30.982 31.823 -0.021 0.000 0.641 88 V HN 0.454 nan 8.190 nan 0.000 0.445 89 D N -0.548 119.850 120.400 -0.003 0.000 2.144 89 D HA -0.149 4.492 4.640 0.000 0.000 0.200 89 D C 2.277 178.598 176.300 0.035 0.000 0.978 89 D CA 1.175 55.183 54.000 0.013 0.000 0.833 89 D CB -0.314 40.492 40.800 0.009 0.000 0.961 89 D HN 0.339 nan 8.370 nan 0.000 0.470 90 R N 0.376 120.909 120.500 0.054 0.000 2.081 90 R HA -0.046 4.294 4.340 0.000 0.000 0.235 90 R C 2.189 178.524 176.300 0.058 0.000 1.131 90 R CA 0.835 56.987 56.100 0.087 0.000 0.960 90 R CB -0.197 30.192 30.300 0.149 0.000 0.856 90 R HN 0.183 nan 8.270 nan 0.000 0.436 91 L N 0.326 121.574 121.223 0.042 0.000 2.313 91 L HA 0.123 4.464 4.340 0.000 0.000 0.214 91 L C 1.329 178.212 176.870 0.021 0.000 1.119 91 L CA 0.200 55.057 54.840 0.030 0.000 0.809 91 L CB -0.223 41.849 42.059 0.021 0.000 0.933 91 L HN 0.208 nan 8.230 nan 0.000 0.449 92 A N 0.000 122.832 122.820 0.019 0.000 2.254 92 A HA 0.000 4.320 4.320 0.000 0.000 0.244 92 A CA 0.000 52.045 52.037 0.014 0.000 0.836 92 A CB 0.000 19.006 19.000 0.011 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486