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 2yy3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDFNLVGVIR VXPTDPDVNL DELEEKLKKV IPEKYGLAKV EREPIAFGLV DATA SEQUENCE ALKFYVLGRD EEGYSFDEVA EKFEEVENVE SAEVETVSRI 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 0.000 174.491 174.600 -0.182 0.000 1.055 2 S CA 0.000 58.128 58.200 -0.119 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 3 D N 0.329 120.631 120.400 -0.162 0.000 2.511 3 D HA 0.638 5.278 4.640 0.000 0.000 0.283 3 D C -0.796 175.318 176.300 -0.310 0.000 1.198 3 D CA -0.118 53.778 54.000 -0.172 0.000 1.097 3 D CB 0.300 41.081 40.800 -0.031 0.000 1.160 3 D HN 0.041 nan 8.370 nan 0.000 0.589 4 F N 0.289 120.238 119.950 -0.002 0.000 2.507 4 F HA 0.261 4.788 4.527 0.000 0.000 0.325 4 F C 0.587 176.384 175.800 -0.004 0.000 1.116 4 F CA -0.779 57.216 58.000 -0.008 0.000 0.930 4 F CB 1.212 40.241 39.000 0.048 0.000 1.146 4 F HN 0.138 nan 8.300 nan 0.000 0.447 5 N N 1.448 120.248 118.700 0.166 0.000 2.197 5 N HA 0.366 5.107 4.740 0.000 0.000 0.228 5 N C -1.080 174.499 175.510 0.116 0.000 1.212 5 N CA 0.095 53.207 53.050 0.103 0.000 0.883 5 N CB 0.621 39.130 38.487 0.036 0.000 1.107 5 N HN 0.299 nan 8.380 nan 0.000 0.519 6 L N -0.190 121.140 121.223 0.178 0.000 2.465 6 L HA 0.664 5.004 4.340 0.000 0.000 0.257 6 L C -1.343 175.653 176.870 0.211 0.000 0.988 6 L CA -1.195 53.769 54.840 0.206 0.000 0.827 6 L CB 2.392 44.632 42.059 0.302 0.000 1.397 6 L HN -0.080 nan 8.230 nan 0.000 0.410 7 V N 1.013 120.970 119.914 0.073 0.000 2.686 7 V HA 0.934 5.054 4.120 0.000 0.000 0.306 7 V C -0.558 175.269 176.094 -0.445 0.000 1.065 7 V CA 0.021 62.258 62.300 -0.106 0.000 0.894 7 V CB 1.888 33.699 31.823 -0.019 0.000 1.004 7 V HN 0.789 nan 8.190 nan 0.000 0.424 8 G N 4.352 112.546 108.800 -1.011 0.000 2.544 8 G HA2 0.569 4.529 3.960 0.000 0.000 0.313 8 G HA3 0.569 4.529 3.960 0.000 0.000 0.313 8 G C -0.966 173.532 174.900 -0.671 0.000 1.316 8 G CA -0.306 44.099 45.100 -1.159 0.000 0.944 8 G HN 1.343 nan 8.290 nan 0.000 0.489 9 V N 3.799 123.420 119.914 -0.488 0.000 2.350 9 V HA 0.691 4.811 4.120 0.000 0.000 0.276 9 V C -0.655 175.268 176.094 -0.285 0.000 1.028 9 V CA -0.765 61.237 62.300 -0.496 0.000 0.860 9 V CB 0.336 31.700 31.823 -0.766 0.000 0.990 9 V HN 0.449 nan 8.190 nan 0.000 0.453 10 I N 6.756 127.244 120.570 -0.137 0.000 2.336 10 I HA 0.553 4.723 4.170 0.000 0.000 0.292 10 I C 0.373 176.561 176.117 0.119 0.000 0.991 10 I CA -0.220 61.083 61.300 0.005 0.000 1.227 10 I CB 1.505 39.534 38.000 0.049 0.000 1.366 10 I HN 0.636 nan 8.210 nan 0.000 0.466 11 R N 6.032 126.576 120.500 0.075 0.000 2.255 11 R HA 0.693 5.033 4.340 0.000 0.000 0.326 11 R C -0.613 175.770 176.300 0.139 0.000 0.986 11 R CA -0.507 55.648 56.100 0.091 0.000 0.847 11 R CB 1.171 31.488 30.300 0.029 0.000 1.111 11 R HN 0.633 nan 8.270 nan 0.000 0.452 15 T N -2.460 112.101 114.554 0.011 0.000 2.759 15 T HA 0.024 4.374 4.350 0.000 0.000 0.269 15 T C 0.430 175.135 174.700 0.008 0.000 1.042 15 T CA 1.780 63.884 62.100 0.007 0.000 1.140 15 T CB -0.595 68.276 68.868 0.005 0.000 0.864 15 T HN 0.784 nan 8.240 nan 0.000 0.455 16 D N -1.258 119.149 120.400 0.012 0.000 2.622 16 D HA 0.374 5.014 4.640 0.000 0.000 0.255 16 D C -2.789 173.524 176.300 0.021 0.000 1.246 16 D CA -1.920 52.089 54.000 0.015 0.000 0.795 16 D CB 0.781 41.587 40.800 0.011 0.000 1.369 16 D HN -0.262 nan 8.370 nan 0.000 0.425 17 P HA -0.113 nan 4.420 nan 0.000 0.217 17 P C 0.150 177.463 177.300 0.022 0.000 1.148 17 P CA 1.155 64.274 63.100 0.032 0.000 0.834 17 P CB 0.047 31.772 31.700 0.041 0.000 0.783 18 D N -1.478 118.932 120.400 0.017 0.000 2.363 18 D HA -0.021 4.619 4.640 0.000 0.000 0.220 18 D C 0.363 176.669 176.300 0.009 0.000 0.994 18 D CA 0.273 54.281 54.000 0.012 0.000 0.890 18 D CB -0.551 40.255 40.800 0.010 0.000 0.906 18 D HN 0.039 nan 8.370 nan 0.000 0.530 19 V N 2.222 122.143 119.914 0.010 0.000 2.599 19 V HA -0.087 4.033 4.120 0.000 0.000 0.300 19 V C 0.924 177.022 176.094 0.006 0.000 1.034 19 V CA -0.441 61.864 62.300 0.008 0.000 1.115 19 V CB 0.360 32.188 31.823 0.009 0.000 0.934 19 V HN 0.173 nan 8.190 nan 0.000 0.485 20 N N 4.563 123.266 118.700 0.004 0.000 2.416 20 N HA 0.112 4.852 4.740 0.000 0.000 0.265 20 N C 0.775 176.287 175.510 0.004 0.000 1.195 20 N CA 0.142 53.194 53.050 0.003 0.000 0.943 20 N CB 0.929 39.417 38.487 0.002 0.000 1.115 20 N HN 0.635 nan 8.380 nan 0.000 0.481 21 L N 2.656 123.881 121.223 0.004 0.000 2.027 21 L HA -0.136 4.204 4.340 0.000 0.000 0.206 21 L C 1.546 178.420 176.870 0.006 0.000 1.074 21 L CA 0.901 55.743 54.840 0.004 0.000 0.745 21 L CB -0.322 41.737 42.059 -0.000 0.000 0.898 21 L HN 0.435 nan 8.230 nan 0.000 0.433 22 D N 0.371 120.773 120.400 0.003 0.000 2.116 22 D HA -0.213 4.427 4.640 0.000 0.000 0.193 22 D C 2.118 178.424 176.300 0.009 0.000 0.998 22 D CA 1.369 55.372 54.000 0.005 0.000 0.836 22 D CB -0.144 40.658 40.800 0.002 0.000 0.951 22 D HN 0.395 nan 8.370 nan 0.000 0.449 23 E N 0.228 120.431 120.200 0.005 0.000 2.077 23 E HA -0.133 4.217 4.350 0.000 0.000 0.193 23 E C 2.381 178.980 176.600 -0.001 0.000 0.989 23 E CA 0.240 56.642 56.400 0.002 0.000 0.800 23 E CB -0.115 29.584 29.700 -0.000 0.000 0.746 23 E HN 0.265 nan 8.360 nan 0.000 0.452 24 L N 1.226 122.448 121.223 -0.000 0.000 1.989 24 L HA -0.256 4.084 4.340 0.000 0.000 0.211 24 L C 2.397 179.268 176.870 0.000 0.000 1.071 24 L CA 1.618 56.453 54.840 -0.010 0.000 0.749 24 L CB -0.335 41.725 42.059 0.003 0.000 0.890 24 L HN 0.204 nan 8.230 nan 0.000 0.431 25 E N -0.559 119.676 120.200 0.058 0.000 2.038 25 E HA -0.265 4.085 4.350 0.000 0.000 0.195 25 E C 1.993 178.639 176.600 0.078 0.000 1.000 25 E CA 1.216 57.706 56.400 0.149 0.000 0.803 25 E CB -0.138 29.627 29.700 0.109 0.000 0.750 25 E HN 0.402 nan 8.360 nan 0.000 0.448 26 E N 0.953 121.176 120.200 0.039 0.000 2.130 26 E HA -0.185 4.165 4.350 0.000 0.000 0.196 26 E C 1.865 178.462 176.600 -0.004 0.000 0.998 26 E CA 1.130 57.544 56.400 0.024 0.000 0.806 26 E CB -0.123 29.587 29.700 0.017 0.000 0.738 26 E HN 0.167 nan 8.360 nan 0.000 0.459 27 K N -0.053 120.328 120.400 -0.031 0.000 2.062 27 K HA 0.026 4.347 4.320 0.000 0.000 0.205 27 K C 2.280 178.809 176.600 -0.118 0.000 1.051 27 K CA 0.548 56.802 56.287 -0.055 0.000 0.941 27 K CB -0.047 32.419 32.500 -0.056 0.000 0.719 27 K HN 0.036 nan 8.250 nan 0.000 0.440 28 L N 0.835 121.918 121.223 -0.235 0.000 2.093 28 L HA -0.182 4.158 4.340 0.000 0.000 0.208 28 L C 2.110 178.754 176.870 -0.376 0.000 1.085 28 L CA 1.295 55.797 54.840 -0.563 0.000 0.755 28 L CB -0.323 41.082 42.059 -1.089 0.000 0.904 28 L HN 0.091 nan 8.230 nan 0.000 0.435 29 K N 0.795 121.111 120.400 -0.141 0.000 2.209 29 K HA -0.178 4.142 4.320 0.000 0.000 0.204 29 K C 1.854 178.480 176.600 0.044 0.000 1.048 29 K CA 1.370 57.669 56.287 0.021 0.000 0.940 29 K CB -0.045 32.517 32.500 0.104 0.000 0.729 29 K HN 0.462 nan 8.250 nan 0.000 0.451 30 K N -0.144 120.267 120.400 0.018 0.000 2.367 30 K HA 0.097 4.417 4.320 0.000 0.000 0.194 30 K C 1.363 177.993 176.600 0.050 0.000 1.027 30 K CA 0.226 56.537 56.287 0.041 0.000 1.075 30 K CB 0.518 33.035 32.500 0.029 0.000 0.845 30 K HN -0.156 nan 8.250 nan 0.000 0.529 31 V N 1.896 121.840 119.914 0.050 0.000 3.406 31 V HA 0.096 4.216 4.120 0.000 0.000 0.263 31 V C 0.929 177.102 176.094 0.132 0.000 1.172 31 V CA 0.220 62.571 62.300 0.086 0.000 1.140 31 V CB -0.264 31.616 31.823 0.095 0.000 0.784 31 V HN 0.279 nan 8.190 nan 0.000 0.467 32 I N 2.610 123.275 120.570 0.157 0.000 2.581 32 I HA 0.112 4.283 4.170 0.000 0.000 0.285 32 I C -1.880 174.329 176.117 0.153 0.000 1.129 32 I CA -1.392 59.993 61.300 0.142 0.000 1.397 32 I CB 0.422 38.524 38.000 0.171 0.000 1.399 32 I HN 0.118 nan 8.210 nan 0.000 0.537 33 P HA -0.044 nan 4.420 nan 0.000 0.266 33 P C 0.407 177.858 177.300 0.251 0.000 1.186 33 P CA 0.061 63.302 63.100 0.236 0.000 0.767 33 P CB 0.567 32.475 31.700 0.347 0.000 0.820 34 E N 2.220 122.497 120.200 0.128 0.000 2.108 34 E HA -0.283 4.067 4.350 0.000 0.000 0.203 34 E C 1.470 178.120 176.600 0.084 0.000 1.022 34 E CA 2.018 58.471 56.400 0.088 0.000 0.823 34 E CB -0.538 29.182 29.700 0.033 0.000 0.744 34 E HN 0.599 nan 8.360 nan 0.000 0.456 35 K N -0.437 119.944 120.400 -0.032 0.000 2.486 35 K HA -0.016 4.304 4.320 0.000 0.000 0.194 35 K C -0.041 176.609 176.600 0.083 0.000 1.033 35 K CA 0.356 56.592 56.287 -0.085 0.000 1.004 35 K CB 0.006 32.270 32.500 -0.393 0.000 0.798 35 K HN 0.093 nan 8.250 nan 0.000 0.495 36 Y N 1.246 121.694 120.300 0.246 0.000 2.374 36 Y HA 0.486 5.036 4.550 0.000 0.000 0.322 36 Y C 1.071 177.097 175.900 0.210 0.000 1.275 36 Y CA -0.442 57.833 58.100 0.290 0.000 1.307 36 Y CB 1.279 39.846 38.460 0.179 0.000 1.282 36 Y HN 0.051 nan 8.280 nan 0.000 0.509 37 G N 0.407 109.281 108.800 0.124 0.000 2.569 37 G HA2 0.563 4.523 3.960 0.000 0.000 0.300 37 G HA3 0.563 4.523 3.960 0.000 0.000 0.300 37 G C -2.283 172.610 174.900 -0.012 0.000 1.269 37 G CA -0.772 44.306 45.100 -0.037 0.000 0.959 37 G HN 0.502 nan 8.290 nan 0.000 0.478 38 L N 0.869 122.121 121.223 0.049 0.000 2.322 38 L HA 0.770 5.110 4.340 0.000 0.000 0.281 38 L C 0.839 177.740 176.870 0.053 0.000 1.014 38 L CA -0.211 54.689 54.840 0.100 0.000 0.815 38 L CB 1.903 44.054 42.059 0.153 0.000 1.247 38 L HN 0.653 nan 8.230 nan 0.000 0.421 39 A N 4.588 127.446 122.820 0.064 0.000 2.074 39 A HA 0.391 4.711 4.320 0.000 0.000 0.200 39 A C 0.421 177.987 177.584 -0.030 0.000 1.335 39 A CA 0.216 52.261 52.037 0.014 0.000 0.922 39 A CB 0.218 19.224 19.000 0.010 0.000 0.972 39 A HN 0.615 nan 8.150 nan 0.000 0.475 40 K N -0.711 119.693 120.400 0.006 0.000 2.622 40 K HA 0.489 4.809 4.320 0.000 0.000 0.273 40 K C -2.391 174.201 176.600 -0.013 0.000 0.957 40 K CA -0.413 55.810 56.287 -0.106 0.000 0.861 40 K CB 1.770 34.005 32.500 -0.442 0.000 1.405 40 K HN -0.018 nan 8.250 nan 0.000 0.406 41 V N 2.681 122.526 119.914 -0.115 0.000 2.483 41 V HA 0.438 4.558 4.120 0.000 0.000 0.297 41 V C -0.752 175.222 176.094 -0.201 0.000 1.027 41 V CA -0.644 61.496 62.300 -0.266 0.000 0.855 41 V CB 1.547 33.170 31.823 -0.333 0.000 0.995 41 V HN 0.809 nan 8.190 nan 0.000 0.424 42 E N 3.974 124.069 120.200 -0.176 0.000 2.256 42 E HA 0.630 4.980 4.350 0.000 0.000 0.267 42 E C -0.998 175.536 176.600 -0.110 0.000 0.892 42 E CA -0.954 55.391 56.400 -0.092 0.000 0.775 42 E CB 1.968 31.685 29.700 0.028 0.000 1.207 42 E HN 0.582 nan 8.360 nan 0.000 0.420 43 R N 2.295 122.751 120.500 -0.074 0.000 2.387 43 R HA 0.212 4.552 4.340 0.000 0.000 0.314 43 R C -0.877 175.406 176.300 -0.028 0.000 0.958 43 R CA -0.586 55.480 56.100 -0.056 0.000 0.846 43 R CB 1.384 31.654 30.300 -0.050 0.000 1.147 43 R HN 0.528 nan 8.270 nan 0.000 0.447 44 E N 3.009 123.201 120.200 -0.015 0.000 2.683 44 E HA 0.262 4.612 4.350 0.000 0.000 0.224 44 E C -2.398 174.205 176.600 0.005 0.000 1.046 44 E CA -2.024 54.375 56.400 -0.002 0.000 0.811 44 E CB 0.914 30.618 29.700 0.006 0.000 1.296 44 E HN 0.224 nan 8.360 nan 0.000 0.421 45 P HA 0.030 nan 4.420 nan 0.000 0.267 45 P C 0.034 177.339 177.300 0.008 0.000 1.200 45 P CA -0.036 63.066 63.100 0.005 0.000 0.772 45 P CB 0.979 32.675 31.700 -0.007 0.000 0.855 46 I N -2.188 118.396 120.570 0.025 0.000 2.957 46 I HA 0.614 4.784 4.170 0.000 0.000 0.310 46 I C 1.225 177.309 176.117 -0.054 0.000 1.063 46 I CA -1.320 59.994 61.300 0.023 0.000 1.033 46 I CB 1.838 39.913 38.000 0.126 0.000 1.230 46 I HN 0.261 nan 8.210 nan 0.000 0.447 47 A N 2.880 125.570 122.820 -0.216 0.000 1.997 47 A HA -0.156 4.164 4.320 0.000 0.000 0.221 47 A C 1.592 178.867 177.584 -0.514 0.000 1.172 47 A CA 1.803 53.568 52.037 -0.453 0.000 0.645 47 A CB -1.098 17.471 19.000 -0.719 0.000 0.813 47 A HN 0.762 nan 8.150 nan 0.000 0.454 48 F N -1.250 118.699 119.950 -0.001 0.000 2.811 48 F HA 0.344 4.871 4.527 0.000 0.000 0.301 48 F C 1.939 177.739 175.800 -0.001 0.000 1.151 48 F CA 0.760 58.759 58.000 -0.001 0.000 1.412 48 F CB -0.004 38.996 39.000 -0.000 0.000 1.113 48 F HN 0.384 nan 8.300 nan 0.000 0.579 49 G N -0.250 108.607 108.800 0.094 0.000 2.253 49 G HA2 -0.213 3.747 3.960 0.000 0.000 0.209 49 G HA3 -0.213 3.747 3.960 0.000 0.000 0.209 49 G C 0.073 175.012 174.900 0.064 0.000 0.997 49 G CA -0.450 44.688 45.100 0.063 0.000 0.640 49 G HN 0.140 nan 8.290 nan 0.000 0.496 50 L N 0.442 121.721 121.223 0.095 0.000 2.454 50 L HA 0.829 5.170 4.340 0.000 0.000 0.256 50 L C 0.480 177.382 176.870 0.053 0.000 1.136 50 L CA -0.803 54.079 54.840 0.070 0.000 0.804 50 L CB 1.774 43.881 42.059 0.080 0.000 1.181 50 L HN 0.405 nan 8.230 nan 0.000 0.469 51 V N 0.741 120.678 119.914 0.038 0.000 2.532 51 V HA 0.810 4.930 4.120 0.000 0.000 0.294 51 V C -0.270 175.838 176.094 0.024 0.000 1.036 51 V CA -0.501 61.814 62.300 0.025 0.000 0.876 51 V CB 1.295 33.124 31.823 0.010 0.000 1.012 51 V HN 0.899 nan 8.190 nan 0.000 0.432 52 A N 7.098 129.934 122.820 0.027 0.000 2.386 52 A HA 0.779 5.099 4.320 0.000 0.000 0.248 52 A C -0.430 177.160 177.584 0.011 0.000 1.082 52 A CA -0.297 51.758 52.037 0.029 0.000 0.789 52 A CB 0.408 19.427 19.000 0.032 0.000 1.025 52 A HN 1.035 nan 8.150 nan 0.000 0.490 53 L N 1.451 122.689 121.223 0.026 0.000 2.346 53 L HA 0.462 4.802 4.340 0.000 0.000 0.276 53 L C -0.137 176.719 176.870 -0.024 0.000 1.006 53 L CA -0.406 54.414 54.840 -0.033 0.000 0.817 53 L CB 1.979 44.055 42.059 0.028 0.000 1.272 53 L HN 0.694 nan 8.230 nan 0.000 0.421 54 K N 3.322 123.628 120.400 -0.156 0.000 2.394 54 K HA 0.533 4.853 4.320 0.000 0.000 0.260 54 K C -1.430 175.043 176.600 -0.211 0.000 0.967 54 K CA -0.365 55.865 56.287 -0.094 0.000 0.855 54 K CB 1.709 34.189 32.500 -0.033 0.000 1.101 54 K HN 0.227 nan 8.250 nan 0.000 0.433 55 F N 2.232 122.205 119.950 0.039 0.000 2.427 55 F HA 0.293 4.820 4.527 0.000 0.000 0.346 55 F C -0.292 175.495 175.800 -0.021 0.000 1.120 55 F CA -0.717 57.356 58.000 0.122 0.000 1.033 55 F CB 0.883 40.025 39.000 0.237 0.000 1.126 55 F HN 0.387 nan 8.300 nan 0.000 0.462 56 Y N 3.143 123.498 120.300 0.091 0.000 2.700 56 Y HA 0.433 4.983 4.550 0.000 0.000 0.333 56 Y C -0.153 175.748 175.900 0.001 0.000 1.036 56 Y CA -1.022 57.072 58.100 -0.010 0.000 1.287 56 Y CB 0.474 38.908 38.460 -0.043 0.000 1.132 56 Y HN 0.183 nan 8.280 nan 0.000 0.510 57 V N 5.374 125.302 119.914 0.023 0.000 2.465 57 V HA 0.268 4.388 4.120 0.000 0.000 0.279 57 V C 0.218 176.342 176.094 0.050 0.000 1.045 57 V CA -0.851 61.483 62.300 0.056 0.000 0.938 57 V CB 1.132 32.983 31.823 0.047 0.000 0.986 57 V HN 0.521 nan 8.190 nan 0.000 0.467 58 L N 4.412 125.644 121.223 0.016 0.000 2.334 58 L HA 0.879 5.219 4.340 0.000 0.000 0.277 58 L C 0.767 177.691 176.870 0.090 0.000 1.075 58 L CA 0.297 55.011 54.840 -0.210 0.000 0.804 58 L CB 1.364 42.819 42.059 -1.007 0.000 1.174 58 L HN 0.863 nan 8.230 nan 0.000 0.438 59 G N 2.179 111.209 108.800 0.383 0.000 2.650 59 G HA2 0.625 4.586 3.960 0.000 0.000 0.310 59 G HA3 0.625 4.586 3.960 0.000 0.000 0.310 59 G C -1.548 173.391 174.900 0.065 0.000 1.270 59 G CA -0.749 44.606 45.100 0.425 0.000 0.810 59 G HN 0.434 nan 8.290 nan 0.000 0.493 60 R N -0.799 119.239 120.500 -0.770 0.000 2.837 60 R HA 0.420 4.761 4.340 0.000 0.000 0.271 60 R C -1.551 174.502 176.300 -0.410 0.000 0.993 60 R CA -0.819 54.924 56.100 -0.596 0.000 0.931 60 R CB 2.333 32.152 30.300 -0.802 0.000 1.206 60 R HN 0.445 nan 8.270 nan 0.000 0.474 61 D N 2.421 122.716 120.400 -0.176 0.000 2.741 61 D HA 0.054 4.694 4.640 0.000 0.000 0.233 61 D C -0.875 175.391 176.300 -0.056 0.000 1.160 61 D CA 0.034 53.992 54.000 -0.069 0.000 1.003 61 D CB 0.071 40.863 40.800 -0.012 0.000 1.064 61 D HN 0.461 nan 8.370 nan 0.000 0.503 62 E N 0.262 120.434 120.200 -0.046 0.000 2.372 62 E HA 0.222 4.572 4.350 0.000 0.000 0.279 62 E C -0.636 176.031 176.600 0.110 0.000 0.946 62 E CA -1.027 55.388 56.400 0.024 0.000 0.769 62 E CB 0.966 30.674 29.700 0.014 0.000 1.230 62 E HN -0.090 nan 8.360 nan 0.000 0.442 63 E N 0.687 120.929 120.200 0.070 0.000 2.534 63 E HA 0.010 4.360 4.350 0.000 0.000 0.264 63 E C 0.694 177.336 176.600 0.071 0.000 0.981 63 E CA 2.410 58.843 56.400 0.056 0.000 0.948 63 E CB 0.622 30.335 29.700 0.022 0.000 0.934 63 E HN 0.906 nan 8.360 nan 0.000 0.459 64 G N 3.545 112.347 108.800 0.003 0.000 2.307 64 G HA2 -0.256 3.704 3.960 0.000 0.000 0.210 64 G HA3 -0.256 3.704 3.960 0.000 0.000 0.210 64 G C -0.436 174.287 174.900 -0.295 0.000 1.005 64 G CA 0.125 45.141 45.100 -0.140 0.000 0.634 64 G HN 0.463 nan 8.290 nan 0.000 0.496 65 Y N 1.263 121.483 120.300 -0.134 0.000 2.331 65 Y HA 0.717 5.267 4.550 0.000 0.000 0.338 65 Y C 0.440 176.256 175.900 -0.140 0.000 0.992 65 Y CA -0.351 57.649 58.100 -0.167 0.000 1.121 65 Y CB 2.275 40.587 38.460 -0.248 0.000 1.184 65 Y HN 0.200 nan 8.280 nan 0.000 0.469 66 S N 4.129 119.856 115.700 0.046 0.000 2.737 66 S HA 0.345 4.815 4.470 0.000 0.000 0.269 66 S C 0.085 174.614 174.600 -0.117 0.000 1.150 66 S CA -0.649 57.518 58.200 -0.054 0.000 1.077 66 S CB -0.144 63.051 63.200 -0.008 0.000 1.075 66 S HN 0.643 nan 8.310 nan 0.000 0.476 67 F N 1.899 121.865 119.950 0.027 0.000 2.269 67 F HA -0.047 4.480 4.527 0.000 0.000 0.301 67 F C 2.037 177.730 175.800 -0.178 0.000 1.082 67 F CA 0.638 58.563 58.000 -0.126 0.000 1.360 67 F CB 0.181 39.135 39.000 -0.077 0.000 1.041 67 F HN 0.505 nan 8.300 nan 0.000 0.512 68 D N 0.179 120.606 120.400 0.046 0.000 2.219 68 D HA -0.170 4.471 4.640 0.000 0.000 0.205 68 D C 2.040 178.294 176.300 -0.078 0.000 0.970 68 D CA 0.831 54.821 54.000 -0.017 0.000 0.851 68 D CB -0.279 40.522 40.800 0.002 0.000 0.943 68 D HN 0.441 nan 8.370 nan 0.000 0.488 69 E N 0.851 120.999 120.200 -0.087 0.000 2.031 69 E HA -0.167 4.183 4.350 0.000 0.000 0.193 69 E C 2.252 178.730 176.600 -0.203 0.000 0.994 69 E CA 1.422 57.758 56.400 -0.106 0.000 0.800 69 E CB 0.112 29.776 29.700 -0.060 0.000 0.752 69 E HN 0.151 nan 8.360 nan 0.000 0.447 70 V N -0.531 119.167 119.914 -0.361 0.000 2.515 70 V HA -0.070 4.050 4.120 0.000 0.000 0.250 70 V C 2.219 177.869 176.094 -0.741 0.000 1.058 70 V CA 1.752 63.698 62.300 -0.590 0.000 1.064 70 V CB -0.564 30.753 31.823 -0.844 0.000 0.675 70 V HN 0.349 nan 8.190 nan 0.000 0.461 71 A N 0.328 122.841 122.820 -0.511 0.000 1.908 71 A HA -0.227 4.093 4.320 0.000 0.000 0.218 71 A C 2.113 179.606 177.584 -0.152 0.000 1.181 71 A CA 2.081 53.906 52.037 -0.354 0.000 0.627 71 A CB -0.675 18.232 19.000 -0.156 0.000 0.818 71 A HN 0.711 nan 8.150 nan 0.000 0.445 72 E N -0.229 119.896 120.200 -0.125 0.000 2.072 72 E HA -0.169 4.182 4.350 0.000 0.000 0.191 72 E C 2.039 178.626 176.600 -0.021 0.000 0.985 72 E CA 1.244 57.614 56.400 -0.050 0.000 0.801 72 E CB -0.142 29.530 29.700 -0.046 0.000 0.750 72 E HN 0.556 nan 8.360 nan 0.000 0.452 73 K N 0.094 120.459 120.400 -0.058 0.000 2.147 73 K HA -0.123 4.197 4.320 0.000 0.000 0.205 73 K C 1.934 178.620 176.600 0.143 0.000 1.049 73 K CA 0.866 57.160 56.287 0.012 0.000 0.936 73 K CB -0.130 32.358 32.500 -0.021 0.000 0.722 73 K HN 0.077 nan 8.250 nan 0.000 0.446 74 F N 2.072 121.958 119.950 -0.107 0.000 2.171 74 F HA -0.108 4.419 4.527 0.000 0.000 0.300 74 F C 1.952 177.705 175.800 -0.078 0.000 1.090 74 F CA 1.069 58.992 58.000 -0.127 0.000 1.293 74 F CB -0.626 38.276 39.000 -0.164 0.000 1.013 74 F HN 0.095 nan 8.300 nan 0.000 0.486 75 E N -0.171 120.116 120.200 0.144 0.000 2.409 75 E HA -0.163 4.187 4.350 0.000 0.000 0.198 75 E C 1.642 178.266 176.600 0.041 0.000 1.024 75 E CA 0.618 57.060 56.400 0.071 0.000 0.861 75 E CB -0.206 29.522 29.700 0.046 0.000 0.788 75 E HN 0.570 nan 8.360 nan 0.000 0.521 76 E N 0.441 120.667 120.200 0.043 0.000 2.299 76 E HA -0.001 4.349 4.350 0.000 0.000 0.193 76 E C 0.488 177.097 176.600 0.015 0.000 0.998 76 E CA -0.013 56.401 56.400 0.024 0.000 0.851 76 E CB 0.481 30.195 29.700 0.023 0.000 0.795 76 E HN -0.036 nan 8.360 nan 0.000 0.492 77 V N 3.291 123.212 119.914 0.012 0.000 2.843 77 V HA -0.079 4.042 4.120 0.000 0.000 0.305 77 V C 0.499 176.586 176.094 -0.011 0.000 1.065 77 V CA 0.052 62.344 62.300 -0.013 0.000 1.116 77 V CB 0.682 32.472 31.823 -0.054 0.000 0.968 77 V HN 0.238 nan 8.190 nan 0.000 0.487 78 E N 4.232 124.424 120.200 -0.013 0.000 2.338 78 E HA 0.266 4.616 4.350 0.000 0.000 0.272 78 E C 0.075 176.669 176.600 -0.010 0.000 1.029 78 E CA -0.423 55.972 56.400 -0.008 0.000 0.872 78 E CB 0.310 30.006 29.700 -0.006 0.000 1.015 78 E HN 0.649 nan 8.360 nan 0.000 0.417 79 N N 0.429 119.127 118.700 -0.004 0.000 2.997 79 N HA -0.135 4.605 4.740 0.000 0.000 0.214 79 N C -0.970 174.540 175.510 0.000 0.000 0.904 79 N CA 0.799 53.848 53.050 -0.002 0.000 1.021 79 N CB -1.202 37.284 38.487 -0.003 0.000 1.040 79 N HN 0.375 nan 8.380 nan 0.000 0.573 80 V N 1.858 121.772 119.914 -0.001 0.000 2.385 80 V HA 0.121 4.242 4.120 0.000 0.000 0.269 80 V C 1.601 177.703 176.094 0.014 0.000 1.043 80 V CA 0.085 62.389 62.300 0.006 0.000 0.906 80 V CB 1.726 33.551 31.823 0.002 0.000 0.995 80 V HN 0.175 nan 8.190 nan 0.000 0.467 81 E N 4.391 124.601 120.200 0.017 0.000 2.112 81 E HA -0.012 4.338 4.350 0.000 0.000 0.190 81 E C 0.604 177.216 176.600 0.020 0.000 0.979 81 E CA 1.027 57.436 56.400 0.014 0.000 0.814 81 E CB 0.341 30.048 29.700 0.011 0.000 0.762 81 E HN 0.834 nan 8.360 nan 0.000 0.460 82 S N -1.954 113.764 115.700 0.031 0.000 2.586 82 S HA 0.719 5.189 4.470 0.000 0.000 0.277 82 S C -1.241 173.396 174.600 0.062 0.000 1.131 82 S CA -0.642 57.580 58.200 0.038 0.000 0.848 82 S CB 1.000 64.216 63.200 0.026 0.000 1.091 82 S HN 0.418 nan 8.310 nan 0.000 0.453 83 A N 1.571 124.433 122.820 0.070 0.000 2.353 83 A HA 0.836 5.156 4.320 0.000 0.000 0.299 83 A C -0.790 176.825 177.584 0.052 0.000 1.089 83 A CA -0.535 51.565 52.037 0.104 0.000 0.736 83 A CB 1.182 20.291 19.000 0.183 0.000 1.195 83 A HN 0.678 nan 8.150 nan 0.000 0.447 84 E N 1.132 121.358 120.200 0.043 0.000 2.312 84 E HA 0.450 4.800 4.350 0.000 0.000 0.267 84 E C -1.084 175.510 176.600 -0.010 0.000 0.894 84 E CA -0.803 55.603 56.400 0.010 0.000 0.773 84 E CB 2.305 32.010 29.700 0.008 0.000 1.241 84 E HN 0.302 nan 8.360 nan 0.000 0.432 85 V N 3.587 123.485 119.914 -0.026 0.000 2.334 85 V HA 0.030 4.150 4.120 0.000 0.000 0.267 85 V C 1.236 177.297 176.094 -0.055 0.000 1.040 85 V CA -0.145 62.123 62.300 -0.054 0.000 0.866 85 V CB 0.791 32.597 31.823 -0.027 0.000 1.019 85 V HN 0.512 nan 8.190 nan 0.000 0.468 86 E N 2.877 123.029 120.200 -0.080 0.000 2.028 86 E HA -0.033 4.317 4.350 0.000 0.000 0.191 86 E C 0.993 177.550 176.600 -0.072 0.000 0.988 86 E CA 1.390 57.747 56.400 -0.070 0.000 0.799 86 E CB 0.116 29.765 29.700 -0.086 0.000 0.755 86 E HN 0.845 nan 8.360 nan 0.000 0.447 87 T N -2.911 111.578 114.554 -0.109 0.000 2.821 87 T HA 0.584 4.935 4.350 0.000 0.000 0.306 87 T C -0.704 173.917 174.700 -0.132 0.000 1.313 87 T CA -0.959 61.088 62.100 -0.088 0.000 1.012 87 T CB 1.887 70.713 68.868 -0.069 0.000 1.298 87 T HN -0.159 nan 8.240 nan 0.000 0.502 88 V N 1.172 121.041 119.914 -0.076 0.000 2.709 88 V HA 0.882 5.002 4.120 0.000 0.000 0.308 88 V C -0.286 175.796 176.094 -0.020 0.000 1.062 88 V CA -0.618 61.638 62.300 -0.074 0.000 0.901 88 V CB 1.792 33.645 31.823 0.050 0.000 1.003 88 V HN 1.241 nan 8.190 nan 0.000 0.425 89 S N 3.773 119.464 115.700 -0.014 0.000 2.564 89 S HA 0.652 5.122 4.470 0.000 0.000 0.274 89 S C -0.708 173.921 174.600 0.047 0.000 1.124 89 S CA -0.877 57.334 58.200 0.018 0.000 0.869 89 S CB 1.822 65.028 63.200 0.009 0.000 1.105 89 S HN 0.684 nan 8.310 nan 0.000 0.472 90 R N 1.786 122.314 120.500 0.048 0.000 2.582 90 R HA 0.632 4.973 4.340 0.000 0.000 0.271 90 R C 0.095 176.427 176.300 0.053 0.000 1.078 90 R CA -0.098 56.036 56.100 0.056 0.000 1.127 90 R CB 0.389 30.715 30.300 0.043 0.000 1.038 90 R HN 0.707 nan 8.270 nan 0.000 0.500 91 I N 0.000 120.608 120.570 0.064 0.000 2.984 91 I HA 0.000 4.170 4.170 0.000 0.000 0.288 91 I CA 0.000 61.338 61.300 0.063 0.000 1.566 91 I CB 0.000 38.045 38.000 0.076 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494