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 3ag2_1_H DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.015 0.000 0.988 7 K CA 0.000 56.299 56.287 0.020 0.000 0.838 7 K CB 0.000 32.508 32.500 0.014 0.000 1.064 8 I N -1.071 119.508 120.570 0.016 0.000 5.438 8 I HA -0.250 3.920 4.170 -0.000 0.000 0.278 8 I C 0.153 176.295 176.117 0.042 0.000 1.813 8 I CA 0.859 62.160 61.300 0.003 0.000 2.036 8 I CB -0.596 37.382 38.000 -0.038 0.000 3.342 8 I HN 0.303 nan 8.210 nan 0.000 0.169 9 K N 0.299 120.748 120.400 0.081 0.000 2.660 9 K HA 0.624 4.944 4.320 -0.000 0.000 0.262 9 K C 1.068 177.752 176.600 0.141 0.000 0.981 9 K CA 0.646 57.026 56.287 0.154 0.000 1.532 9 K CB 0.093 32.673 32.500 0.133 0.000 2.490 9 K HN 0.129 nan 8.250 nan 0.000 0.886 10 N N -1.393 117.393 118.700 0.143 0.000 2.937 10 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 10 N C -1.509 174.095 175.510 0.157 0.000 1.069 10 N CA 0.539 53.662 53.050 0.122 0.000 0.822 10 N CB -1.966 36.568 38.487 0.078 0.000 1.122 10 N HN 0.473 nan 8.380 nan 0.000 0.554 11 Y N 1.704 122.053 120.300 0.081 0.000 2.954 11 Y HA -0.202 4.348 4.550 -0.000 0.000 0.351 11 Y C 1.755 177.666 175.900 0.019 0.000 1.282 11 Y CA 1.532 59.672 58.100 0.068 0.000 1.614 11 Y CB 0.415 38.888 38.460 0.022 0.000 1.183 11 Y HN 0.248 nan 8.280 nan 0.000 0.566 12 Q N 2.585 122.226 119.800 -0.264 0.000 2.123 12 Q HA 0.092 4.432 4.340 -0.000 0.000 0.193 12 Q C 0.356 176.093 176.000 -0.438 0.000 0.981 12 Q CA 1.082 56.747 55.803 -0.230 0.000 0.833 12 Q CB 0.387 29.033 28.738 -0.153 0.000 0.914 12 Q HN 0.669 nan 8.270 nan 0.000 0.484 13 T N -1.193 112.984 114.554 -0.629 0.000 2.778 13 T HA 0.601 4.951 4.350 -0.000 0.000 0.293 13 T C -1.691 172.626 174.700 -0.639 0.000 1.144 13 T CA -0.455 61.296 62.100 -0.582 0.000 1.010 13 T CB 1.446 70.200 68.868 -0.191 0.000 1.325 13 T HN 0.258 nan 8.240 nan 0.000 0.515 14 A N 3.562 126.240 122.820 -0.236 0.000 2.524 14 A HA 0.501 4.821 4.320 -0.000 0.000 0.250 14 A C -1.904 175.695 177.584 0.026 0.000 1.078 14 A CA -0.656 51.342 52.037 -0.064 0.000 0.761 14 A CB -0.602 18.418 19.000 0.034 0.000 1.012 14 A HN 0.633 nan 8.150 nan 0.000 0.500 15 P HA 0.178 nan 4.420 nan 0.000 0.274 15 P C 0.016 177.461 177.300 0.241 0.000 1.256 15 P CA -0.507 62.715 63.100 0.203 0.000 0.795 15 P CB 0.370 32.238 31.700 0.280 0.000 1.038 16 F N 1.349 121.370 119.950 0.119 0.000 2.604 16 F HA -0.076 4.451 4.527 -0.000 0.000 0.390 16 F C 0.442 176.343 175.800 0.167 0.000 1.053 16 F CA 0.842 58.919 58.000 0.128 0.000 1.256 16 F CB 0.119 39.173 39.000 0.091 0.000 0.996 16 F HN 0.179 nan 8.300 nan 0.000 0.564 17 D N 4.353 124.358 120.400 -0.658 0.000 2.505 17 D HA 0.107 4.747 4.640 -0.000 0.000 0.250 17 D C 0.550 176.373 176.300 -0.794 0.000 1.164 17 D CA -0.024 53.731 54.000 -0.408 0.000 0.870 17 D CB 1.734 42.582 40.800 0.081 0.000 1.160 17 D HN 0.560 nan 8.370 nan 0.000 0.549 18 S N 3.630 118.916 115.700 -0.690 0.000 2.507 18 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 18 S C 1.489 175.892 174.600 -0.327 0.000 0.988 18 S CA 0.416 58.319 58.200 -0.495 0.000 0.944 18 S CB -0.077 63.081 63.200 -0.070 0.000 0.762 18 S HN 0.498 nan 8.310 nan 0.000 0.526 19 R N -0.050 120.191 120.500 -0.432 0.000 2.237 19 R HA 0.130 4.470 4.340 -0.000 0.000 0.219 19 R C -0.365 175.448 176.300 -0.811 0.000 1.080 19 R CA 0.838 56.538 56.100 -0.667 0.000 0.995 19 R CB -0.211 29.472 30.300 -1.028 0.000 0.875 19 R HN 0.547 nan 8.270 nan 0.000 0.462 20 F N 0.185 120.080 119.950 -0.091 0.000 2.710 20 F HA 0.289 4.816 4.527 -0.000 0.000 0.345 20 F C -1.863 173.921 175.800 -0.026 0.000 1.362 20 F CA -1.843 56.146 58.000 -0.019 0.000 1.175 20 F CB 1.764 40.778 39.000 0.023 0.000 1.561 20 F HN -0.166 nan 8.300 nan 0.000 0.593 21 P HA 0.074 nan 4.420 nan 0.000 0.255 21 P C -0.282 177.183 177.300 0.275 0.000 1.248 21 P CA 0.555 63.830 63.100 0.292 0.000 0.807 21 P CB 0.523 32.409 31.700 0.310 0.000 1.150 22 N N -0.226 118.600 118.700 0.211 0.000 2.725 22 N HA 0.175 4.915 4.740 -0.000 0.000 0.312 22 N C 1.310 176.910 175.510 0.149 0.000 1.295 22 N CA -0.583 52.566 53.050 0.166 0.000 0.914 22 N CB 0.532 39.099 38.487 0.135 0.000 1.177 22 N HN -0.083 nan 8.380 nan 0.000 0.601 23 Q N -0.110 119.759 119.800 0.115 0.000 2.167 23 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 23 Q C -0.057 176.001 176.000 0.097 0.000 0.970 23 Q CA 0.888 56.749 55.803 0.096 0.000 0.855 23 Q CB -0.092 28.690 28.738 0.074 0.000 0.911 23 Q HN 0.349 nan 8.270 nan 0.000 0.438 24 N N 1.068 119.832 118.700 0.106 0.000 2.406 24 N HA -0.026 4.714 4.740 -0.000 0.000 0.251 24 N C -0.058 175.524 175.510 0.120 0.000 1.069 24 N CA 0.242 53.356 53.050 0.106 0.000 0.947 24 N CB 0.874 39.422 38.487 0.101 0.000 1.111 24 N HN -0.000 nan 8.380 nan 0.000 0.497 25 Q N 2.046 121.907 119.800 0.102 0.000 2.247 25 Q HA 0.108 4.448 4.340 -0.000 0.000 0.204 25 Q C 0.808 176.847 176.000 0.064 0.000 0.872 25 Q CA 0.120 55.964 55.803 0.068 0.000 0.951 25 Q CB 0.274 29.044 28.738 0.054 0.000 1.099 25 Q HN 0.626 nan 8.270 nan 0.000 0.501 26 T N 0.534 115.177 114.554 0.148 0.000 2.720 26 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 26 T C 1.852 176.677 174.700 0.208 0.000 1.037 26 T CA 1.475 63.744 62.100 0.282 0.000 1.144 26 T CB 0.035 69.053 68.868 0.251 0.000 0.864 26 T HN 0.232 nan 8.240 nan 0.000 0.444 27 R N 1.147 121.684 120.500 0.062 0.000 2.115 27 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 27 R C 2.410 178.492 176.300 -0.362 0.000 1.111 27 R CA 0.945 57.063 56.100 0.029 0.000 0.976 27 R CB -0.245 30.154 30.300 0.165 0.000 0.870 27 R HN 0.199 nan 8.270 nan 0.000 0.445 28 N N 0.318 118.516 118.700 -0.836 0.000 2.058 28 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 28 N C 1.817 177.213 175.510 -0.191 0.000 1.037 28 N CA 1.622 54.072 53.050 -1.000 0.000 0.848 28 N CB -0.768 37.355 38.487 -0.606 0.000 1.021 28 N HN 0.367 nan 8.380 nan 0.000 0.422 29 c N 0.754 119.389 118.600 0.059 0.000 2.393 29 c HA -0.118 4.452 4.570 -0.000 0.000 0.276 29 c C 2.624 176.987 174.090 0.454 0.000 1.215 29 c CA 1.220 57.736 56.329 0.312 0.000 1.743 29 c CB -1.853 40.899 42.510 0.403 0.000 2.044 29 c HN 0.695 nan 8.230 nan 0.000 0.464 30 W N 0.788 122.216 121.300 0.213 0.000 2.381 30 W HA -0.104 4.556 4.660 -0.000 0.000 0.301 30 W C 2.375 178.932 176.519 0.064 0.000 1.205 30 W CA 1.573 58.973 57.345 0.092 0.000 1.285 30 W CB -0.714 28.747 29.460 0.002 0.000 1.133 30 W HN 0.455 nan 8.180 nan 0.000 0.521 31 Q N 1.286 121.126 119.800 0.067 0.000 2.050 31 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 31 Q C 1.891 177.870 176.000 -0.035 0.000 0.980 31 Q CA 2.170 57.946 55.803 -0.045 0.000 0.840 31 Q CB -0.964 27.890 28.738 0.193 0.000 0.898 31 Q HN 0.225 nan 8.270 nan 0.000 0.424 32 N N -0.973 117.795 118.700 0.114 0.000 2.244 32 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 32 N C 1.501 177.134 175.510 0.205 0.000 1.016 32 N CA 1.096 54.269 53.050 0.205 0.000 0.866 32 N CB -0.228 38.456 38.487 0.327 0.000 0.980 32 N HN 0.354 nan 8.380 nan 0.000 0.430 33 Y N 2.007 122.300 120.300 -0.012 0.000 2.133 33 Y HA -0.068 4.482 4.550 -0.000 0.000 0.287 33 Y C 2.332 178.112 175.900 -0.200 0.000 1.134 33 Y CA 1.234 59.179 58.100 -0.258 0.000 1.133 33 Y CB -0.444 37.899 38.460 -0.196 0.000 0.987 33 Y HN -0.084 nan 8.280 nan 0.000 0.502 34 L N -0.064 121.013 121.223 -0.242 0.000 2.012 34 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 34 L C 2.162 178.839 176.870 -0.321 0.000 1.073 34 L CA 1.709 56.324 54.840 -0.374 0.000 0.748 34 L CB -0.736 40.982 42.059 -0.568 0.000 0.891 34 L HN 0.233 nan 8.230 nan 0.000 0.431 35 D N -0.284 119.908 120.400 -0.347 0.000 2.133 35 D HA -0.252 4.388 4.640 -0.000 0.000 0.195 35 D C 1.868 177.903 176.300 -0.442 0.000 0.997 35 D CA 1.392 55.066 54.000 -0.543 0.000 0.840 35 D CB -0.303 39.892 40.800 -1.007 0.000 0.947 35 D HN 0.259 nan 8.370 nan 0.000 0.452 36 F N 0.742 120.485 119.950 -0.345 0.000 2.146 36 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 36 F C 2.239 177.833 175.800 -0.343 0.000 1.096 36 F CA 1.622 59.506 58.000 -0.193 0.000 1.275 36 F CB -0.396 38.526 39.000 -0.131 0.000 1.008 36 F HN 0.023 nan 8.300 nan 0.000 0.480 37 H N -0.757 118.032 119.070 -0.468 0.000 2.470 37 H HA 0.094 4.650 4.556 -0.000 0.000 0.289 37 H C 2.321 177.381 175.328 -0.446 0.000 1.033 37 H CA 1.208 56.916 56.048 -0.567 0.000 1.331 37 H CB -0.015 29.407 29.762 -0.568 0.000 1.414 37 H HN 0.149 nan 8.280 nan 0.000 0.545 38 R N -0.477 119.859 120.500 -0.273 0.000 2.066 38 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 38 R C 2.540 178.710 176.300 -0.217 0.000 1.131 38 R CA 1.377 57.352 56.100 -0.209 0.000 0.955 38 R CB -0.671 29.513 30.300 -0.194 0.000 0.851 38 R HN 0.367 nan 8.270 nan 0.000 0.432 39 c N 1.171 119.617 118.600 -0.258 0.000 2.429 39 c HA -0.110 4.460 4.570 -0.000 0.000 0.277 39 c C 2.587 176.521 174.090 -0.261 0.000 1.262 39 c CA 1.231 57.448 56.329 -0.186 0.000 1.733 39 c CB -0.793 41.690 42.510 -0.046 0.000 2.010 39 c HN 0.581 nan 8.230 nan 0.000 0.483 40 E N 0.051 119.960 120.200 -0.485 0.000 2.204 40 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 40 E C 2.217 178.670 176.600 -0.245 0.000 0.990 40 E CA 1.074 57.199 56.400 -0.458 0.000 0.821 40 E CB -0.276 28.942 29.700 -0.804 0.000 0.750 40 E HN 0.672 nan 8.360 nan 0.000 0.477 41 K N -0.063 120.212 120.400 -0.208 0.000 2.098 41 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 41 K C 2.086 178.630 176.600 -0.094 0.000 1.051 41 K CA 0.799 57.010 56.287 -0.127 0.000 0.957 41 K CB -0.060 32.371 32.500 -0.115 0.000 0.738 41 K HN 0.159 nan 8.250 nan 0.000 0.447 42 A N 1.351 124.114 122.820 -0.095 0.000 1.902 42 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 42 A C 2.062 179.611 177.584 -0.058 0.000 1.181 42 A CA 1.400 53.398 52.037 -0.066 0.000 0.623 42 A CB -0.353 18.612 19.000 -0.059 0.000 0.818 42 A HN 0.226 nan 8.150 nan 0.000 0.443 43 M N -0.121 119.436 119.600 -0.071 0.000 2.175 43 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 43 M C 1.976 178.247 176.300 -0.048 0.000 1.063 43 M CA 1.956 57.223 55.300 -0.055 0.000 1.119 43 M CB -1.915 30.648 32.600 -0.062 0.000 1.377 43 M HN 0.440 nan 8.290 nan 0.000 0.415 44 T N 0.154 114.673 114.554 -0.058 0.000 3.035 44 T HA 0.213 4.563 4.350 -0.000 0.000 0.259 44 T C 1.758 176.438 174.700 -0.033 0.000 1.078 44 T CA 0.779 62.854 62.100 -0.042 0.000 1.132 44 T CB -0.133 68.710 68.868 -0.043 0.000 0.900 44 T HN 0.367 nan 8.240 nan 0.000 0.480 45 A N 2.969 125.767 122.820 -0.038 0.000 2.213 45 A HA -0.058 4.262 4.320 -0.000 0.000 0.192 45 A C 1.861 179.431 177.584 -0.024 0.000 1.296 45 A CA 0.785 52.804 52.037 -0.029 0.000 0.703 45 A CB -0.468 18.513 19.000 -0.031 0.000 0.941 45 A HN 0.209 nan 8.150 nan 0.000 0.517 46 K N 0.517 120.904 120.400 -0.023 0.000 2.641 46 K HA -0.048 4.272 4.320 -0.000 0.000 0.195 46 K C 0.821 177.412 176.600 -0.015 0.000 1.041 46 K CA 0.817 57.094 56.287 -0.018 0.000 0.937 46 K CB -1.838 30.652 32.500 -0.017 0.000 0.779 46 K HN 1.267 nan 8.250 nan 0.000 0.492 47 G N 0.554 109.345 108.800 -0.016 0.000 2.434 47 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.224 47 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.224 47 G C 0.198 175.091 174.900 -0.012 0.000 0.807 47 G CA 0.150 45.242 45.100 -0.013 0.000 1.113 47 G HN 0.615 nan 8.290 nan 0.000 0.327 48 G N 0.536 109.328 108.800 -0.013 0.000 2.650 48 G HA2 0.626 4.586 3.960 -0.000 0.000 0.310 48 G HA3 0.626 4.586 3.960 -0.000 0.000 0.310 48 G C -1.740 173.154 174.900 -0.011 0.000 1.270 48 G CA 0.036 45.130 45.100 -0.011 0.000 0.810 48 G HN 0.543 nan 8.290 nan 0.000 0.493 49 D N -0.289 120.106 120.400 -0.008 0.000 2.303 49 D HA 0.451 5.091 4.640 -0.000 0.000 0.236 49 D C 1.595 177.893 176.300 -0.005 0.000 1.068 49 D CA -0.495 53.503 54.000 -0.004 0.000 0.830 49 D CB 1.963 42.765 40.800 0.003 0.000 1.109 49 D HN 0.036 nan 8.370 nan 0.000 0.496 50 V N 3.031 122.941 119.914 -0.006 0.000 2.439 50 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 50 V C 2.377 178.494 176.094 0.039 0.000 1.074 50 V CA 2.330 64.628 62.300 -0.004 0.000 1.076 50 V CB -0.625 31.203 31.823 0.009 0.000 0.664 50 V HN 0.728 nan 8.190 nan 0.000 0.461 51 S N 0.686 116.409 115.700 0.038 0.000 2.500 51 S HA -0.127 4.343 4.470 -0.000 0.000 0.239 51 S C 1.891 176.520 174.600 0.048 0.000 0.989 51 S CA 1.430 59.659 58.200 0.048 0.000 0.951 51 S CB -0.538 62.679 63.200 0.029 0.000 0.759 51 S HN 0.674 nan 8.310 nan 0.000 0.523 52 V N -0.832 119.103 119.914 0.036 0.000 2.970 52 V HA 0.021 4.141 4.120 -0.000 0.000 0.260 52 V C 2.057 178.189 176.094 0.063 0.000 1.100 52 V CA 1.050 63.370 62.300 0.033 0.000 1.122 52 V CB -1.811 30.024 31.823 0.021 0.000 0.721 52 V HN 0.677 nan 8.190 nan 0.000 0.483 53 c N 0.339 119.001 118.600 0.104 0.000 2.576 53 c HA 0.175 4.745 4.570 -0.000 0.000 0.267 53 c C 2.405 176.690 174.090 0.324 0.000 1.364 53 c CA 0.558 57.020 56.329 0.221 0.000 1.723 53 c CB -0.957 41.596 42.510 0.073 0.000 1.778 53 c HN 0.720 nan 8.230 nan 0.000 0.572 54 E N 1.105 121.411 120.200 0.177 0.000 2.118 54 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 54 E C 1.974 178.587 176.600 0.021 0.000 0.992 54 E CA 1.373 57.830 56.400 0.094 0.000 0.804 54 E CB -0.357 29.364 29.700 0.035 0.000 0.741 54 E HN 0.772 nan 8.360 nan 0.000 0.458 55 W N 0.176 121.371 121.300 -0.176 0.000 2.358 55 W HA -0.252 4.408 4.660 -0.000 0.000 0.303 55 W C 1.271 177.701 176.519 -0.149 0.000 1.208 55 W CA 1.559 58.766 57.345 -0.231 0.000 1.274 55 W CB -0.574 28.705 29.460 -0.302 0.000 1.138 55 W HN 0.210 nan 8.180 nan 0.000 0.515 56 Y N 0.217 120.616 120.300 0.164 0.000 2.242 56 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 56 Y C 2.913 178.807 175.900 -0.010 0.000 1.137 56 Y CA 1.728 59.912 58.100 0.139 0.000 1.181 56 Y CB -0.870 37.787 38.460 0.328 0.000 0.989 56 Y HN -0.156 nan 8.280 nan 0.000 0.527 57 R N 0.405 120.898 120.500 -0.012 0.000 2.083 57 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 57 R C 2.286 178.121 176.300 -0.776 0.000 1.137 57 R CA 1.260 56.945 56.100 -0.692 0.000 0.951 57 R CB 0.004 29.833 30.300 -0.786 0.000 0.851 57 R HN 0.149 nan 8.270 nan 0.000 0.434 58 R N -0.089 120.026 120.500 -0.642 0.000 2.081 58 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 58 R C 2.240 178.144 176.300 -0.659 0.000 1.131 58 R CA 0.952 56.550 56.100 -0.836 0.000 0.960 58 R CB -0.911 28.575 30.300 -1.356 0.000 0.856 58 R HN 0.169 nan 8.270 nan 0.000 0.436 59 V N 1.033 120.624 119.914 -0.538 0.000 2.323 59 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 59 V C 2.221 178.272 176.094 -0.072 0.000 1.041 59 V CA 1.841 63.984 62.300 -0.262 0.000 1.025 59 V CB -0.652 31.015 31.823 -0.259 0.000 0.656 59 V HN 0.340 nan 8.190 nan 0.000 0.451 60 Y N 0.564 120.840 120.300 -0.041 0.000 2.293 60 Y HA -0.022 4.528 4.550 -0.000 0.000 0.291 60 Y C 2.202 178.123 175.900 0.035 0.000 1.137 60 Y CA 1.106 59.251 58.100 0.074 0.000 1.202 60 Y CB -0.609 37.976 38.460 0.207 0.000 0.990 60 Y HN 0.023 nan 8.280 nan 0.000 0.537 61 K N 0.422 120.423 120.400 -0.664 0.000 2.097 61 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 61 K C 2.277 178.768 176.600 -0.181 0.000 1.050 61 K CA 1.234 57.247 56.287 -0.458 0.000 0.938 61 K CB -0.250 31.901 32.500 -0.581 0.000 0.718 61 K HN 0.375 nan 8.250 nan 0.000 0.442 62 S N 1.401 117.015 115.700 -0.142 0.000 2.368 62 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 62 S C 2.015 176.598 174.600 -0.028 0.000 1.029 62 S CA 0.951 59.125 58.200 -0.043 0.000 0.988 62 S CB -0.056 63.169 63.200 0.042 0.000 0.838 62 S HN 0.184 nan 8.310 nan 0.000 0.462 63 L N 0.341 121.567 121.223 0.004 0.000 2.102 63 L HA 0.065 4.405 4.340 -0.000 0.000 0.202 63 L C 0.683 177.528 176.870 -0.042 0.000 1.076 63 L CA 0.215 55.059 54.840 0.006 0.000 0.761 63 L CB -0.290 41.806 42.059 0.061 0.000 0.921 63 L HN 0.268 nan 8.230 nan 0.000 0.444 64 c N 1.042 119.660 118.600 0.029 0.000 2.514 64 c HA 0.287 4.857 4.570 -0.000 0.000 0.392 64 c C -1.743 172.206 174.090 -0.235 0.000 1.294 64 c CA -1.455 54.847 56.329 -0.044 0.000 1.957 64 c CB -0.014 42.649 42.510 0.255 0.000 2.541 64 c HN 0.112 nan 8.230 nan 0.000 0.569 65 P HA 0.036 nan 4.420 nan 0.000 0.263 65 P C 0.955 178.075 177.300 -0.299 0.000 1.175 65 P CA 0.438 63.207 63.100 -0.552 0.000 0.761 65 P CB 0.351 31.402 31.700 -1.080 0.000 0.794 66 I N 1.733 122.202 120.570 -0.169 0.000 2.145 66 I HA -0.375 3.795 4.170 -0.000 0.000 0.244 66 I C 2.226 178.305 176.117 -0.064 0.000 1.075 66 I CA 2.437 63.692 61.300 -0.076 0.000 1.332 66 I CB -0.653 37.313 38.000 -0.057 0.000 1.033 66 I HN 0.445 nan 8.210 nan 0.000 0.410 67 S N -0.293 115.362 115.700 -0.074 0.000 2.399 67 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 67 S C 1.656 176.260 174.600 0.008 0.000 1.022 67 S CA 0.745 58.941 58.200 -0.007 0.000 0.983 67 S CB -0.714 62.509 63.200 0.038 0.000 0.803 67 S HN 0.459 nan 8.310 nan 0.000 0.480 68 W N 1.731 122.788 121.300 -0.405 0.000 2.379 68 W HA 0.160 4.820 4.660 -0.000 0.000 0.307 68 W C 2.623 178.542 176.519 -1.000 0.000 1.200 68 W CA -0.333 56.490 57.345 -0.870 0.000 1.297 68 W CB -1.320 27.482 29.460 -1.097 0.000 1.140 68 W HN 0.137 nan 8.180 nan 0.000 0.507 69 V N 0.023 119.762 119.914 -0.292 0.000 2.287 69 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 69 V C 2.508 178.645 176.094 0.072 0.000 1.053 69 V CA 2.348 64.644 62.300 -0.006 0.000 1.027 69 V CB -1.461 30.496 31.823 0.224 0.000 0.646 69 V HN 0.258 nan 8.190 nan 0.000 0.447 70 S N -0.568 115.150 115.700 0.031 0.000 2.359 70 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 70 S C 2.076 176.706 174.600 0.049 0.000 1.035 70 S CA 2.568 60.800 58.200 0.054 0.000 1.018 70 S CB -0.469 62.748 63.200 0.028 0.000 0.876 70 S HN 0.699 nan 8.310 nan 0.000 0.448 71 T N 0.861 115.400 114.554 -0.025 0.000 2.737 71 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 71 T C 1.369 176.169 174.700 0.167 0.000 1.038 71 T CA 1.306 63.410 62.100 0.008 0.000 1.144 71 T CB -0.424 68.383 68.868 -0.101 0.000 0.866 71 T HN 0.533 nan 8.240 nan 0.000 0.434 72 W N 2.024 123.359 121.300 0.059 0.000 2.363 72 W HA -0.008 4.652 4.660 -0.000 0.000 0.296 72 W C 1.936 178.489 176.519 0.057 0.000 1.212 72 W CA 0.238 57.641 57.345 0.097 0.000 1.260 72 W CB -1.072 28.269 29.460 -0.197 0.000 1.131 72 W HN 0.320 nan 8.180 nan 0.000 0.530 73 D N -0.046 120.522 120.400 0.280 0.000 2.117 73 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 73 D C 1.577 177.945 176.300 0.114 0.000 0.982 73 D CA 1.488 55.586 54.000 0.164 0.000 0.828 73 D CB -0.528 40.382 40.800 0.183 0.000 0.967 73 D HN 0.041 nan 8.370 nan 0.000 0.464 74 D N 0.437 120.914 120.400 0.129 0.000 2.123 74 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 74 D C 2.154 178.523 176.300 0.115 0.000 0.992 74 D CA 0.747 54.808 54.000 0.102 0.000 0.833 74 D CB -0.134 40.718 40.800 0.088 0.000 0.954 74 D HN 0.203 nan 8.370 nan 0.000 0.455 75 R N 0.266 120.873 120.500 0.178 0.000 2.075 75 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 75 R C 2.446 178.859 176.300 0.189 0.000 1.126 75 R CA 0.678 56.905 56.100 0.211 0.000 0.963 75 R CB -0.026 30.468 30.300 0.323 0.000 0.858 75 R HN 0.130 nan 8.270 nan 0.000 0.435 76 R N 0.347 120.919 120.500 0.121 0.000 2.091 76 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 76 R C 2.287 178.597 176.300 0.016 0.000 1.136 76 R CA 1.535 57.631 56.100 -0.007 0.000 0.959 76 R CB -0.375 29.774 30.300 -0.252 0.000 0.856 76 R HN 0.212 nan 8.270 nan 0.000 0.437 77 A N 0.822 123.658 122.820 0.027 0.000 2.015 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 77 A C 1.892 179.501 177.584 0.041 0.000 1.163 77 A CA 1.304 53.359 52.037 0.030 0.000 0.646 77 A CB -0.257 18.765 19.000 0.037 0.000 0.806 77 A HN 0.416 nan 8.150 nan 0.000 0.448 78 E N -1.122 119.114 120.200 0.059 0.000 2.474 78 E HA 0.239 4.589 4.350 -0.000 0.000 0.194 78 E C 1.025 177.658 176.600 0.055 0.000 1.041 78 E CA 0.595 57.028 56.400 0.055 0.000 0.874 78 E CB -0.142 29.596 29.700 0.062 0.000 0.914 78 E HN 0.682 nan 8.360 nan 0.000 0.498 79 G N 1.081 109.921 108.800 0.066 0.000 2.132 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.234 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.234 79 G C 0.700 175.652 174.900 0.086 0.000 0.989 79 G CA 0.739 45.879 45.100 0.067 0.000 0.676 79 G HN 0.424 nan 8.290 nan 0.000 0.522 80 T N -2.680 111.946 114.554 0.120 0.000 3.145 80 T HA 0.510 4.860 4.350 -0.000 0.000 0.281 80 T C 0.435 175.225 174.700 0.149 0.000 1.003 80 T CA -0.169 61.993 62.100 0.103 0.000 0.901 80 T CB 0.139 69.055 68.868 0.079 0.000 1.112 80 T HN 0.787 nan 8.240 nan 0.000 0.535 81 F N 4.964 124.938 119.950 0.040 0.000 2.506 81 F HA 0.393 4.920 4.527 -0.000 0.000 0.371 81 F C -1.260 174.563 175.800 0.038 0.000 1.078 81 F CA -2.118 55.912 58.000 0.050 0.000 1.195 81 F CB 1.364 40.388 39.000 0.040 0.000 1.099 81 F HN -0.057 nan 8.300 nan 0.000 0.548 82 P HA 0.156 nan 4.420 nan 0.000 0.245 82 P C 0.439 177.562 177.300 -0.296 0.000 1.203 82 P CA 0.279 63.209 63.100 -0.284 0.000 0.792 82 P CB 0.178 31.728 31.700 -0.250 0.000 0.997 83 G N 0.554 108.978 108.800 -0.627 0.000 2.537 83 G HA2 0.311 4.271 3.960 -0.000 0.000 0.273 83 G HA3 0.311 4.271 3.960 -0.000 0.000 0.273 83 G C -0.872 174.044 174.900 0.027 0.000 1.189 83 G CA -0.465 44.513 45.100 -0.203 0.000 0.881 83 G HN 0.040 nan 8.290 nan 0.000 0.535 84 K N 0.430 120.850 120.400 0.034 0.000 2.253 84 K HA 0.540 4.860 4.320 -0.000 0.000 0.277 84 K C -0.352 176.258 176.600 0.016 0.000 1.053 84 K CA -0.339 55.969 56.287 0.035 0.000 0.892 84 K CB 0.448 32.951 32.500 0.005 0.000 1.102 84 K HN 0.379 nan 8.250 nan 0.000 0.469 85 I N 0.000 120.586 120.570 0.026 0.000 2.984 85 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 85 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 85 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494