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 2qbh_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.014 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 3 S N 1.299 117.002 115.700 0.006 0.000 2.553 3 S HA 0.051 4.521 4.470 0.000 0.000 0.293 3 S C 0.620 175.232 174.600 0.021 0.000 1.296 3 S CA 0.426 58.633 58.200 0.011 0.000 1.046 3 S CB 0.525 63.727 63.200 0.003 0.000 0.810 3 S HN 0.454 nan 8.310 nan 0.000 0.505 4 L N 1.371 122.609 121.223 0.025 0.000 4.061 4 L HA 0.077 4.417 4.340 0.000 0.000 0.403 4 L C 0.161 177.048 176.870 0.028 0.000 1.233 4 L CA -0.132 54.727 54.840 0.032 0.000 1.323 4 L CB -0.313 41.783 42.059 0.062 0.000 1.460 4 L HN 0.755 nan 8.230 nan 0.000 0.601 5 K N 0.605 121.018 120.400 0.020 0.000 1.692 5 K HA -0.236 4.084 4.320 0.000 0.000 0.132 5 K C -0.365 176.250 176.600 0.024 0.000 1.028 5 K CA 1.806 58.104 56.287 0.017 0.000 0.304 5 K CB -1.015 31.493 32.500 0.013 0.000 0.686 5 K HN -0.040 nan 8.250 nan 0.000 0.815 6 K N 1.622 122.038 120.400 0.026 0.000 2.414 6 K HA 0.569 4.889 4.320 0.000 0.000 0.251 6 K C -0.166 176.461 176.600 0.045 0.000 1.037 6 K CA 0.258 56.564 56.287 0.031 0.000 0.980 6 K CB 0.976 33.491 32.500 0.025 0.000 1.280 6 K HN 0.837 nan 8.250 nan 0.000 0.451 7 G N 3.519 112.356 108.800 0.062 0.000 2.927 7 G HA2 0.031 3.991 3.960 0.000 0.000 0.233 7 G HA3 0.031 3.991 3.960 0.000 0.000 0.233 7 G C -2.907 172.076 174.900 0.138 0.000 3.757 7 G CA -0.948 44.207 45.100 0.092 0.000 0.546 7 G HN 0.209 nan 8.290 nan 0.000 0.384 8 P HA 0.372 nan 4.420 nan 0.000 0.262 8 P C -0.473 177.003 177.300 0.294 0.000 1.199 8 P CA 0.107 63.312 63.100 0.174 0.000 0.763 8 P CB 0.297 32.048 31.700 0.085 0.000 0.790 9 F N 5.607 125.639 119.950 0.137 0.000 2.492 9 F HA 0.742 5.269 4.527 0.000 0.000 0.327 9 F C -0.711 175.173 175.800 0.141 0.000 1.079 9 F CA -1.117 56.956 58.000 0.121 0.000 0.967 9 F CB 1.138 40.177 39.000 0.066 0.000 1.169 9 F HN 0.252 nan 8.300 nan 0.000 0.472 10 I N 1.008 120.832 120.570 -1.242 0.000 2.722 10 I HA 0.420 4.590 4.170 0.000 0.000 0.292 10 I C -1.484 173.921 176.117 -1.188 0.000 1.267 10 I CA -0.987 59.688 61.300 -1.043 0.000 1.036 10 I CB 1.831 39.600 38.000 -0.384 0.000 1.281 10 I HN 0.483 nan 8.210 nan 0.000 0.423 11 D N 3.967 123.831 120.400 -0.893 0.000 2.443 11 D HA 0.092 4.732 4.640 0.000 0.000 0.234 11 D C 1.190 177.161 176.300 -0.549 0.000 1.172 11 D CA 0.146 53.776 54.000 -0.617 0.000 0.878 11 D CB 1.132 41.544 40.800 -0.647 0.000 1.204 11 D HN 0.575 nan 8.370 nan 0.000 0.453 12 L N 1.646 122.595 121.223 -0.455 0.000 2.042 12 L HA -0.265 4.075 4.340 0.000 0.000 0.210 12 L C 2.139 178.937 176.870 -0.121 0.000 1.076 12 L CA 1.251 55.967 54.840 -0.207 0.000 0.749 12 L CB -0.417 41.620 42.059 -0.036 0.000 0.893 12 L HN 0.591 nan 8.230 nan 0.000 0.432 13 H N 0.435 119.509 119.070 0.007 0.000 2.261 13 H HA -0.287 4.269 4.556 0.000 0.000 0.290 13 H C 2.234 177.561 175.328 -0.001 0.000 1.081 13 H CA 2.140 58.205 56.048 0.029 0.000 1.196 13 H CB -1.432 28.383 29.762 0.088 0.000 1.350 13 H HN 0.438 nan 8.280 nan 0.000 0.498 14 L N -0.669 120.594 121.223 0.067 0.000 2.127 14 L HA -0.054 4.286 4.340 0.000 0.000 0.211 14 L C 2.734 179.556 176.870 -0.081 0.000 1.089 14 L CA 1.296 56.133 54.840 -0.005 0.000 0.757 14 L CB -0.859 41.181 42.059 -0.033 0.000 0.899 14 L HN 0.097 nan 8.230 nan 0.000 0.434 15 L N -0.002 121.136 121.223 -0.142 0.000 1.970 15 L HA -0.176 4.164 4.340 0.000 0.000 0.212 15 L C 2.722 179.524 176.870 -0.113 0.000 1.071 15 L CA 1.538 56.266 54.840 -0.186 0.000 0.751 15 L CB -0.289 41.647 42.059 -0.205 0.000 0.889 15 L HN 0.274 nan 8.230 nan 0.000 0.432 16 K N -0.134 120.230 120.400 -0.059 0.000 2.211 16 K HA -0.113 4.207 4.320 0.000 0.000 0.203 16 K C 2.035 178.625 176.600 -0.017 0.000 1.050 16 K CA 0.892 57.162 56.287 -0.029 0.000 0.945 16 K CB -0.136 32.364 32.500 0.001 0.000 0.732 16 K HN 0.330 nan 8.250 nan 0.000 0.451 17 K N 0.591 120.987 120.400 -0.007 0.000 2.076 17 K HA -0.031 4.289 4.320 0.000 0.000 0.204 17 K C 2.113 178.704 176.600 -0.015 0.000 1.051 17 K CA 0.562 56.850 56.287 0.002 0.000 0.949 17 K CB -0.454 32.061 32.500 0.026 0.000 0.726 17 K HN -0.045 nan 8.250 nan 0.000 0.443 18 V N 1.723 121.616 119.914 -0.036 0.000 2.453 18 V HA -0.196 3.924 4.120 0.000 0.000 0.247 18 V C 2.295 178.363 176.094 -0.043 0.000 1.048 18 V CA 2.051 64.327 62.300 -0.040 0.000 1.049 18 V CB -0.019 31.767 31.823 -0.061 0.000 0.672 18 V HN 0.284 nan 8.190 nan 0.000 0.457 19 E N 0.484 120.648 120.200 -0.059 0.000 2.072 19 E HA -0.226 4.125 4.350 0.000 0.000 0.191 19 E C 2.281 178.863 176.600 -0.030 0.000 0.985 19 E CA 1.600 57.970 56.400 -0.051 0.000 0.801 19 E CB -0.443 29.220 29.700 -0.062 0.000 0.750 19 E HN 0.412 nan 8.360 nan 0.000 0.452 20 K N 0.232 120.617 120.400 -0.024 0.000 2.148 20 K HA -0.010 4.310 4.320 0.000 0.000 0.204 20 K C 1.901 178.494 176.600 -0.012 0.000 1.050 20 K CA 1.126 57.404 56.287 -0.015 0.000 0.942 20 K CB -0.406 32.088 32.500 -0.009 0.000 0.724 20 K HN 0.201 nan 8.250 nan 0.000 0.446 21 A N 0.769 123.582 122.820 -0.013 0.000 1.978 21 A HA -0.113 4.207 4.320 0.000 0.000 0.220 21 A C 2.330 179.908 177.584 -0.010 0.000 1.170 21 A CA 1.615 53.646 52.037 -0.010 0.000 0.636 21 A CB -0.515 18.480 19.000 -0.008 0.000 0.810 21 A HN 0.125 nan 8.150 nan 0.000 0.448 22 V N 0.898 120.805 119.914 -0.013 0.000 2.295 22 V HA -0.321 3.799 4.120 0.000 0.000 0.246 22 V C 2.585 178.673 176.094 -0.010 0.000 1.049 22 V CA 2.539 64.832 62.300 -0.011 0.000 1.024 22 V CB -1.073 30.742 31.823 -0.012 0.000 0.648 22 V HN 0.917 nan 8.190 nan 0.000 0.447 23 E N 1.970 122.164 120.200 -0.010 0.000 2.028 23 E HA -0.168 4.182 4.350 0.000 0.000 0.190 23 E C 2.093 178.688 176.600 -0.009 0.000 0.984 23 E CA 1.552 57.946 56.400 -0.009 0.000 0.800 23 E CB -0.933 28.762 29.700 -0.008 0.000 0.758 23 E HN 0.596 nan 8.360 nan 0.000 0.448 24 S N 0.086 115.781 115.700 -0.008 0.000 2.465 24 S HA 0.098 4.568 4.470 0.000 0.000 0.241 24 S C 1.328 175.923 174.600 -0.010 0.000 1.000 24 S CA 0.323 58.518 58.200 -0.008 0.000 0.964 24 S CB -1.038 62.158 63.200 -0.007 0.000 0.763 24 S HN 0.836 nan 8.310 nan 0.000 0.512 25 G N 0.724 109.517 108.800 -0.011 0.000 2.627 25 G HA2 -0.111 3.849 3.960 0.000 0.000 0.214 25 G HA3 -0.111 3.849 3.960 0.000 0.000 0.214 25 G C -1.352 173.540 174.900 -0.014 0.000 1.331 25 G CA -0.321 44.771 45.100 -0.013 0.000 0.891 25 G HN 0.422 nan 8.290 nan 0.000 0.539 26 D N 1.262 121.651 120.400 -0.019 0.000 2.304 26 D HA 0.621 5.261 4.640 0.000 0.000 0.247 26 D C 0.989 177.277 176.300 -0.019 0.000 1.089 26 D CA 0.723 54.711 54.000 -0.021 0.000 0.910 26 D CB 1.019 41.798 40.800 -0.035 0.000 1.199 26 D HN 0.791 nan 8.370 nan 0.000 0.426 27 K N -0.400 119.992 120.400 -0.013 0.000 2.025 27 K HA 0.150 4.470 4.320 0.000 0.000 0.277 27 K C -0.921 175.679 176.600 -0.000 0.000 0.566 27 K CA -0.954 55.328 56.287 -0.010 0.000 0.450 27 K CB 0.019 32.513 32.500 -0.009 0.000 1.549 27 K HN 0.190 nan 8.250 nan 0.000 0.497 28 K N 2.552 122.952 120.400 0.000 0.000 2.380 28 K HA 0.219 4.540 4.320 0.000 0.000 0.267 28 K C -2.151 174.454 176.600 0.008 0.000 0.990 28 K CA -0.793 55.496 56.287 0.004 0.000 0.946 28 K CB -0.079 32.417 32.500 -0.006 0.000 0.937 28 K HN 0.345 nan 8.250 nan 0.000 0.491 29 P HA 0.094 nan 4.420 nan 0.000 0.285 29 P C -0.437 176.852 177.300 -0.019 0.000 1.282 29 P CA -0.296 62.810 63.100 0.010 0.000 0.778 29 P CB 0.389 32.093 31.700 0.006 0.000 1.222 30 L N -0.239 120.968 121.223 -0.028 0.000 2.318 30 L HA 0.423 4.763 4.340 0.000 0.000 0.277 30 L C 0.721 177.538 176.870 -0.088 0.000 1.008 30 L CA -0.814 54.004 54.840 -0.038 0.000 0.846 30 L CB 1.062 43.115 42.059 -0.011 0.000 1.220 30 L HN 0.190 nan 8.230 nan 0.000 0.423 31 R N 2.650 123.061 120.500 -0.148 0.000 2.357 31 R HA 0.302 4.642 4.340 0.000 0.000 0.330 31 R C -0.438 175.663 176.300 -0.332 0.000 1.102 31 R CA 0.234 56.132 56.100 -0.337 0.000 0.974 31 R CB -0.001 30.070 30.300 -0.381 0.000 1.002 31 R HN 0.703 nan 8.270 nan 0.000 0.463 32 T N -0.623 113.705 114.554 -0.375 0.000 2.894 32 T HA 0.330 4.680 4.350 0.000 0.000 0.309 32 T C 0.112 174.631 174.700 -0.302 0.000 1.208 32 T CA -0.893 61.079 62.100 -0.212 0.000 1.016 32 T CB 0.960 69.884 68.868 0.093 0.000 1.192 32 T HN 0.587 nan 8.240 nan 0.000 0.491 33 W N 0.917 122.297 121.300 0.134 0.000 3.008 33 W HA 0.163 4.823 4.660 0.000 0.000 0.355 33 W C 1.371 177.957 176.519 0.112 0.000 1.095 33 W CA -0.292 57.099 57.345 0.077 0.000 1.738 33 W CB 0.213 29.659 29.460 -0.023 0.000 1.091 33 W HN 0.857 nan 8.180 nan 0.000 0.574 34 S N 1.130 117.044 115.700 0.356 0.000 3.048 34 S HA -0.074 4.396 4.470 0.000 0.000 0.254 34 S C 1.560 176.256 174.600 0.160 0.000 1.084 34 S CA -0.155 58.194 58.200 0.248 0.000 1.195 34 S CB -0.686 62.627 63.200 0.188 0.000 0.870 34 S HN 0.415 nan 8.310 nan 0.000 0.483 35 R N 2.185 122.783 120.500 0.164 0.000 2.170 35 R HA -0.175 4.165 4.340 0.000 0.000 0.242 35 R C 1.936 178.317 176.300 0.136 0.000 1.145 35 R CA 1.547 57.726 56.100 0.132 0.000 0.984 35 R CB -0.811 29.563 30.300 0.123 0.000 0.869 35 R HN 0.649 nan 8.270 nan 0.000 0.455 36 R N 1.096 121.686 120.500 0.151 0.000 2.339 36 R HA 0.164 4.504 4.340 0.000 0.000 0.199 36 R C -0.173 176.228 176.300 0.168 0.000 1.018 36 R CA 0.328 56.526 56.100 0.162 0.000 1.036 36 R CB 0.074 30.487 30.300 0.189 0.000 0.899 36 R HN 0.032 nan 8.270 nan 0.000 0.473 37 S N 0.855 116.617 115.700 0.105 0.000 2.652 37 S HA 0.241 4.711 4.470 0.000 0.000 0.270 37 S C 0.014 174.675 174.600 0.102 0.000 1.243 37 S CA -0.619 57.594 58.200 0.022 0.000 0.999 37 S CB 1.733 64.882 63.200 -0.085 0.000 0.973 37 S HN 0.142 nan 8.310 nan 0.000 0.544 38 T N 1.774 116.406 114.554 0.130 0.000 2.918 38 T HA 0.477 4.827 4.350 0.000 0.000 0.283 38 T C 0.326 175.156 174.700 0.218 0.000 1.001 38 T CA -0.482 61.712 62.100 0.156 0.000 1.041 38 T CB 0.313 69.238 68.868 0.095 0.000 1.028 38 T HN 0.372 nan 8.240 nan 0.000 0.511 39 I N 1.499 122.138 120.570 0.115 0.000 2.532 39 I HA 0.424 4.594 4.170 0.000 0.000 0.292 39 I C -0.557 175.574 176.117 0.023 0.000 1.014 39 I CA -0.390 60.977 61.300 0.113 0.000 1.340 39 I CB 0.554 38.550 38.000 -0.005 0.000 1.422 39 I HN 0.430 nan 8.210 nan 0.000 0.528 40 F N 4.785 124.713 119.950 -0.036 0.000 2.611 40 F HA 0.427 4.954 4.527 0.000 0.000 0.324 40 F C -1.544 174.234 175.800 -0.037 0.000 1.061 40 F CA -1.810 56.171 58.000 -0.031 0.000 0.954 40 F CB 1.113 40.095 39.000 -0.030 0.000 1.301 40 F HN 0.268 nan 8.300 nan 0.000 0.482 41 P HA -0.151 nan 4.420 nan 0.000 0.216 41 P C 0.517 177.857 177.300 0.066 0.000 1.153 41 P CA 1.949 65.087 63.100 0.064 0.000 0.848 41 P CB -0.226 31.502 31.700 0.047 0.000 0.787 42 N N -0.309 118.448 118.700 0.093 0.000 2.585 42 N HA -0.094 4.646 4.740 0.000 0.000 0.188 42 N C 1.644 177.175 175.510 0.035 0.000 1.102 42 N CA 0.626 53.704 53.050 0.048 0.000 0.920 42 N CB -0.614 37.891 38.487 0.030 0.000 0.963 42 N HN 0.207 nan 8.380 nan 0.000 0.447 43 M N 0.283 119.916 119.600 0.054 0.000 2.492 43 M HA 0.214 4.694 4.480 0.000 0.000 0.255 43 M C 0.881 177.191 176.300 0.016 0.000 1.139 43 M CA -0.176 55.145 55.300 0.034 0.000 1.096 43 M CB 0.347 32.979 32.600 0.052 0.000 1.360 43 M HN 0.145 nan 8.290 nan 0.000 0.480 44 I N 2.100 122.675 120.570 0.010 0.000 2.919 44 I HA -0.102 4.068 4.170 0.000 0.000 0.303 44 I C 1.237 177.353 176.117 -0.002 0.000 1.221 44 I CA 1.328 62.624 61.300 -0.006 0.000 1.444 44 I CB 0.480 38.473 38.000 -0.011 0.000 1.331 44 I HN 0.683 nan 8.210 nan 0.000 0.572 45 G N 6.124 114.926 108.800 0.004 0.000 2.166 45 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 45 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 45 G C 0.122 175.024 174.900 0.002 0.000 0.986 45 G CA 0.074 45.170 45.100 -0.008 0.000 0.683 45 G HN 0.437 nan 8.290 nan 0.000 0.527 46 L N 0.852 122.099 121.223 0.039 0.000 2.375 46 L HA 0.578 4.918 4.340 0.000 0.000 0.268 46 L C 0.957 177.908 176.870 0.134 0.000 1.058 46 L CA 0.167 55.037 54.840 0.051 0.000 0.803 46 L CB 1.215 43.292 42.059 0.029 0.000 1.212 46 L HN 0.233 nan 8.230 nan 0.000 0.451 47 T N 1.753 116.382 114.554 0.125 0.000 2.795 47 T HA 0.748 5.098 4.350 0.000 0.000 0.282 47 T C -0.054 174.694 174.700 0.080 0.000 0.980 47 T CA -0.443 61.773 62.100 0.192 0.000 1.012 47 T CB 1.415 70.388 68.868 0.175 0.000 0.936 47 T HN 0.324 nan 8.240 nan 0.000 0.457 48 I N 1.192 121.787 120.570 0.041 0.000 2.619 48 I HA 0.563 4.733 4.170 0.000 0.000 0.292 48 I C -0.211 175.886 176.117 -0.035 0.000 1.100 48 I CA -1.478 59.818 61.300 -0.007 0.000 1.043 48 I CB 2.174 40.166 38.000 -0.014 0.000 1.239 48 I HN 0.750 nan 8.210 nan 0.000 0.420 49 A N 6.022 128.814 122.820 -0.047 0.000 3.000 49 A HA 0.568 4.888 4.320 0.000 0.000 0.315 49 A C -0.257 177.334 177.584 0.011 0.000 1.434 49 A CA -0.414 51.600 52.037 -0.040 0.000 1.108 49 A CB -0.345 18.580 19.000 -0.125 0.000 1.171 49 A HN 0.443 nan 8.150 nan 0.000 0.524 50 V N 4.436 124.339 119.914 -0.020 0.000 2.415 50 V HA 0.036 4.156 4.120 0.000 0.000 0.267 50 V C 0.972 176.995 176.094 -0.118 0.000 1.042 50 V CA -0.416 61.854 62.300 -0.051 0.000 1.000 50 V CB -0.107 31.705 31.823 -0.018 0.000 1.015 50 V HN 0.820 nan 8.190 nan 0.000 0.478 51 H N 6.485 125.268 119.070 -0.478 0.000 2.790 51 H HA 0.083 4.639 4.556 0.000 0.000 0.358 51 H C 0.695 175.876 175.328 -0.244 0.000 1.103 51 H CA 0.807 56.455 56.048 -0.668 0.000 1.426 51 H CB 1.110 30.122 29.762 -1.251 0.000 1.424 51 H HN 0.842 nan 8.280 nan 0.000 0.599 52 N N 2.672 120.983 118.700 -0.649 0.000 2.684 52 N HA 0.071 4.811 4.740 0.000 0.000 0.220 52 N C 1.150 176.495 175.510 -0.274 0.000 1.037 52 N CA 0.702 53.571 53.050 -0.301 0.000 0.975 52 N CB 0.480 38.840 38.487 -0.213 0.000 1.426 52 N HN 0.593 nan 8.380 nan 0.000 0.450 53 G N 0.093 108.585 108.800 -0.513 0.000 3.083 53 G HA2 0.154 4.114 3.960 0.000 0.000 0.210 53 G HA3 0.154 4.114 3.960 0.000 0.000 0.210 53 G C 1.364 176.231 174.900 -0.055 0.000 1.571 53 G CA -0.015 45.018 45.100 -0.111 0.000 0.727 53 G HN 0.213 nan 8.290 nan 0.000 0.988 54 R N -0.164 120.238 120.500 -0.164 0.000 2.062 54 R HA 0.402 4.742 4.340 0.000 0.000 0.218 54 R C 0.969 177.299 176.300 0.049 0.000 1.161 54 R CA 0.824 56.927 56.100 0.004 0.000 0.994 54 R CB -0.091 30.204 30.300 -0.008 0.000 0.888 54 R HN 0.287 nan 8.270 nan 0.000 0.442 55 Q N -0.098 119.616 119.800 -0.144 0.000 3.093 55 Q HA 0.343 4.683 4.340 0.000 0.000 0.330 55 Q C -0.849 175.031 176.000 -0.200 0.000 0.947 55 Q CA -0.781 55.048 55.803 0.044 0.000 0.801 55 Q CB 0.622 29.426 28.738 0.109 0.000 1.470 55 Q HN 0.142 nan 8.270 nan 0.000 0.498 56 H N -0.183 118.839 119.070 -0.081 0.000 2.496 56 H HA 0.576 5.132 4.556 0.000 0.000 0.342 56 H C -0.190 175.064 175.328 -0.124 0.000 1.170 56 H CA -0.707 55.258 56.048 -0.138 0.000 1.274 56 H CB 1.358 31.020 29.762 -0.167 0.000 1.538 56 H HN 0.399 nan 8.280 nan 0.000 0.542 57 V N -0.178 119.728 119.914 -0.013 0.000 2.680 57 V HA 0.593 4.713 4.120 0.000 0.000 0.309 57 V C -2.753 173.299 176.094 -0.070 0.000 1.052 57 V CA -2.565 59.706 62.300 -0.048 0.000 0.908 57 V CB 2.169 33.951 31.823 -0.069 0.000 1.001 57 V HN 0.645 nan 8.190 nan 0.000 0.431 58 P HA 0.443 nan 4.420 nan 0.000 0.274 58 P C -0.751 176.348 177.300 -0.335 0.000 1.231 58 P CA -0.023 62.967 63.100 -0.183 0.000 0.790 58 P CB 1.590 33.187 31.700 -0.171 0.000 0.951 59 V N -1.405 118.261 119.914 -0.413 0.000 3.000 59 V HA 0.535 4.655 4.120 0.000 0.000 0.300 59 V C -1.385 174.493 176.094 -0.361 0.000 1.251 59 V CA -0.855 61.164 62.300 -0.468 0.000 0.972 59 V CB 1.742 33.439 31.823 -0.210 0.000 1.065 59 V HN 0.195 nan 8.190 nan 0.000 0.431 60 F N 2.454 122.363 119.950 -0.069 0.000 2.359 60 F HA 0.639 5.166 4.527 0.000 0.000 0.370 60 F C 0.385 176.115 175.800 -0.116 0.000 1.077 60 F CA -1.405 56.551 58.000 -0.074 0.000 1.136 60 F CB 1.227 40.196 39.000 -0.051 0.000 1.387 60 F HN 0.417 nan 8.300 nan 0.000 0.468 61 V N 2.597 122.522 119.914 0.019 0.000 2.790 61 V HA 0.024 4.144 4.120 0.000 0.000 0.304 61 V C 0.589 176.651 176.094 -0.052 0.000 1.142 61 V CA 0.685 62.932 62.300 -0.088 0.000 1.282 61 V CB 0.038 31.824 31.823 -0.061 0.000 0.877 61 V HN 0.834 nan 8.190 nan 0.000 0.504 62 T N 2.795 117.284 114.554 -0.107 0.000 2.907 62 T HA 0.235 4.585 4.350 0.000 0.000 0.290 62 T C 0.816 175.469 174.700 -0.078 0.000 1.066 62 T CA -0.305 61.756 62.100 -0.066 0.000 1.012 62 T CB 1.814 70.652 68.868 -0.051 0.000 1.184 62 T HN 0.811 nan 8.240 nan 0.000 0.522 63 D N 1.051 121.420 120.400 -0.052 0.000 2.182 63 D HA -0.201 4.439 4.640 0.000 0.000 0.193 63 D C 1.569 177.824 176.300 -0.075 0.000 0.999 63 D CA 2.273 56.242 54.000 -0.051 0.000 0.850 63 D CB 0.033 40.813 40.800 -0.034 0.000 0.994 63 D HN 0.660 nan 8.370 nan 0.000 0.450 64 E N 0.629 120.787 120.200 -0.070 0.000 2.267 64 E HA -0.159 4.191 4.350 0.000 0.000 0.197 64 E C 1.545 178.042 176.600 -0.172 0.000 0.998 64 E CA 0.473 56.817 56.400 -0.092 0.000 0.830 64 E CB -0.814 28.853 29.700 -0.055 0.000 0.751 64 E HN 0.375 nan 8.360 nan 0.000 0.491 65 M N 1.855 121.350 119.600 -0.176 0.000 3.422 65 M HA 0.177 4.657 4.480 0.000 0.000 0.248 65 M C -0.183 175.965 176.300 -0.253 0.000 1.433 65 M CA -0.025 55.111 55.300 -0.273 0.000 1.592 65 M CB 0.051 32.427 32.600 -0.373 0.000 1.078 65 M HN 0.138 nan 8.290 nan 0.000 0.578 66 V N -0.150 119.639 119.914 -0.209 0.000 3.415 66 V HA 0.385 4.505 4.120 0.000 0.000 0.204 66 V C 1.666 177.700 176.094 -0.100 0.000 1.365 66 V CA 0.835 63.050 62.300 -0.142 0.000 1.310 66 V CB -1.009 30.733 31.823 -0.134 0.000 1.231 66 V HN 0.493 nan 8.190 nan 0.000 0.538 67 G N 0.177 108.929 108.800 -0.079 0.000 2.740 67 G HA2 -0.002 3.958 3.960 0.000 0.000 0.208 67 G HA3 -0.002 3.958 3.960 0.000 0.000 0.208 67 G C 0.536 175.582 174.900 0.243 0.000 1.148 67 G CA 0.583 45.699 45.100 0.026 0.000 0.795 67 G HN 0.743 nan 8.290 nan 0.000 0.526 68 H N -0.678 118.444 119.070 0.087 0.000 2.559 68 H HA 0.365 4.921 4.556 0.000 0.000 0.343 68 H C -0.164 175.280 175.328 0.194 0.000 1.209 68 H CA -1.198 54.957 56.048 0.178 0.000 1.287 68 H CB 1.234 31.231 29.762 0.392 0.000 1.650 68 H HN -0.143 nan 8.280 nan 0.000 0.567 69 K N 1.619 122.203 120.400 0.307 0.000 2.218 69 K HA 0.003 4.323 4.320 0.000 0.000 0.276 69 K C 0.838 177.641 176.600 0.338 0.000 1.022 69 K CA -0.209 56.218 56.287 0.233 0.000 0.946 69 K CB 1.568 34.152 32.500 0.139 0.000 1.000 69 K HN 0.364 nan 8.250 nan 0.000 0.468 70 L N 3.484 124.856 121.223 0.249 0.000 2.127 70 L HA -0.136 4.204 4.340 0.000 0.000 0.211 70 L C 1.822 178.857 176.870 0.276 0.000 1.089 70 L CA 2.283 57.267 54.840 0.240 0.000 0.757 70 L CB -0.682 41.453 42.059 0.127 0.000 0.899 70 L HN 0.901 nan 8.230 nan 0.000 0.434 71 G N -0.390 108.525 108.800 0.192 0.000 2.421 71 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 71 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 71 G C 1.262 176.216 174.900 0.091 0.000 1.171 71 G CA 0.688 45.867 45.100 0.130 0.000 0.775 71 G HN 0.702 nan 8.290 nan 0.000 0.543 72 E N -0.333 119.886 120.200 0.032 0.000 2.393 72 E HA -0.135 4.215 4.350 0.000 0.000 0.201 72 E C 0.618 177.033 176.600 -0.307 0.000 1.025 72 E CA 0.580 56.876 56.400 -0.174 0.000 0.856 72 E CB -0.420 29.090 29.700 -0.316 0.000 0.771 72 E HN 0.491 nan 8.360 nan 0.000 0.526 73 F N 1.313 121.276 119.950 0.021 0.000 2.986 73 F HA 0.483 5.010 4.527 0.000 0.000 0.297 73 F C 0.180 175.965 175.800 -0.024 0.000 1.210 73 F CA -0.241 57.761 58.000 0.004 0.000 1.346 73 F CB 1.124 40.127 39.000 0.004 0.000 1.007 73 F HN 0.062 nan 8.300 nan 0.000 0.512 74 A N 1.301 124.161 122.820 0.068 0.000 2.517 74 A HA 0.390 4.710 4.320 0.000 0.000 0.300 74 A C -2.737 174.841 177.584 -0.009 0.000 1.225 74 A CA -1.013 51.038 52.037 0.023 0.000 0.883 74 A CB 0.104 19.116 19.000 0.019 0.000 1.459 74 A HN 0.009 nan 8.150 nan 0.000 0.437 75 P HA 0.245 nan 4.420 nan 0.000 0.269 75 P C 0.401 177.686 177.300 -0.024 0.000 1.217 75 P CA 0.373 63.461 63.100 -0.020 0.000 0.783 75 P CB 1.003 32.695 31.700 -0.013 0.000 0.898 76 T N -0.246 114.297 114.554 -0.018 0.000 3.071 76 T HA 0.060 4.410 4.350 0.000 0.000 0.239 76 T C 0.979 175.673 174.700 -0.010 0.000 0.997 76 T CA 0.022 62.110 62.100 -0.021 0.000 1.134 76 T CB -0.072 68.792 68.868 -0.006 0.000 0.928 76 T HN 0.508 nan 8.240 nan 0.000 0.453 77 R N 1.987 122.488 120.500 0.002 0.000 2.707 77 R HA 0.510 4.850 4.340 0.000 0.000 0.270 77 R C -0.971 175.350 176.300 0.034 0.000 1.083 77 R CA -0.115 55.995 56.100 0.016 0.000 1.182 77 R CB -0.246 30.062 30.300 0.013 0.000 1.084 77 R HN -0.051 nan 8.270 nan 0.000 0.528 78 T N 1.762 116.347 114.554 0.053 0.000 2.864 78 T HA 0.166 4.517 4.350 0.000 0.000 0.299 78 T C -1.613 173.168 174.700 0.135 0.000 1.011 78 T CA -0.503 61.637 62.100 0.068 0.000 0.975 78 T CB 0.384 69.274 68.868 0.036 0.000 0.962 78 T HN 0.501 nan 8.240 nan 0.000 0.448 79 Y N 5.393 125.686 120.300 -0.010 0.000 2.402 79 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 79 Y C 0.503 176.399 175.900 -0.007 0.000 0.960 79 Y CA -1.127 56.968 58.100 -0.009 0.000 1.228 79 Y CB 0.116 38.570 38.460 -0.010 0.000 1.120 79 Y HN 0.639 nan 8.280 nan 0.000 0.491 80 R N 0.000 120.375 120.500 -0.208 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.918 56.100 -0.303 0.000 0.921 80 R CB 0.000 29.918 30.300 -0.637 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535