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 3hty_1_O DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.631 177.584 0.079 0.000 1.274 23 A CA 0.000 52.077 52.037 0.067 0.000 0.836 23 A CB 0.000 19.047 19.000 0.079 0.000 0.831 24 S N 1.084 116.839 115.700 0.092 0.000 2.610 24 S HA 0.560 5.030 4.470 0.000 0.000 0.273 24 S C 0.899 175.587 174.600 0.146 0.000 1.274 24 S CA -0.174 58.086 58.200 0.101 0.000 1.023 24 S CB 0.736 63.987 63.200 0.086 0.000 0.962 24 S HN 1.068 nan 8.310 nan 0.000 0.523 25 I N 3.949 124.578 120.570 0.098 0.000 3.578 25 I HA 0.187 4.357 4.170 0.000 0.000 0.295 25 I C -0.191 175.968 176.117 0.070 0.000 1.280 25 I CA 0.135 61.484 61.300 0.082 0.000 1.347 25 I CB 0.297 38.208 38.000 -0.149 0.000 1.051 25 I HN 0.377 nan 8.210 nan 0.000 0.460 26 V N 2.679 122.582 119.914 -0.019 0.000 2.529 26 V HA 0.458 4.578 4.120 0.000 0.000 0.292 26 V C 0.669 176.702 176.094 -0.103 0.000 1.028 26 V CA 0.829 63.078 62.300 -0.085 0.000 1.074 26 V CB -0.284 31.556 31.823 0.029 0.000 0.958 26 V HN 0.581 nan 8.190 nan 0.000 0.481 27 G N 4.137 112.813 108.800 -0.206 0.000 2.362 27 G HA2 0.185 4.145 3.960 0.000 0.000 0.288 27 G HA3 0.185 4.145 3.960 0.000 0.000 0.288 27 G C -0.922 173.661 174.900 -0.528 0.000 1.305 27 G CA -0.552 44.318 45.100 -0.383 0.000 0.910 27 G HN 0.614 nan 8.290 nan 0.000 0.518 28 S N -0.322 115.003 115.700 -0.626 0.000 2.451 28 S HA 0.667 5.137 4.470 0.000 0.000 0.301 28 S C -1.312 172.866 174.600 -0.704 0.000 1.116 28 S CA -0.207 57.696 58.200 -0.496 0.000 1.093 28 S CB 0.822 63.853 63.200 -0.282 0.000 1.017 28 S HN 0.466 nan 8.310 nan 0.000 0.482 29 W N 2.860 124.003 121.300 -0.262 0.000 2.475 29 W HA 0.602 5.262 4.660 0.000 0.000 0.320 29 W C -0.418 175.936 176.519 -0.275 0.000 1.022 29 W CA -0.805 56.364 57.345 -0.293 0.000 1.240 29 W CB 1.290 30.441 29.460 -0.515 0.000 1.328 29 W HN 0.519 nan 8.180 nan 0.000 0.439 30 V N 0.225 120.278 119.914 0.231 0.000 3.078 30 V HA 0.793 4.913 4.120 0.000 0.000 0.311 30 V C -0.676 175.638 176.094 0.367 0.000 1.138 30 V CA -1.398 61.070 62.300 0.279 0.000 1.007 30 V CB 1.907 33.794 31.823 0.106 0.000 1.045 30 V HN 0.621 nan 8.190 nan 0.000 0.432 31 E N 1.905 122.274 120.200 0.282 0.000 2.343 31 E HA 0.741 5.091 4.350 0.000 0.000 0.270 31 E C -3.138 173.513 176.600 0.086 0.000 0.895 31 E CA -2.478 54.002 56.400 0.134 0.000 0.767 31 E CB 2.333 32.053 29.700 0.034 0.000 1.248 31 E HN 0.483 nan 8.360 nan 0.000 0.440 32 P HA 0.019 nan 4.420 nan 0.000 0.272 32 P C -0.597 176.723 177.300 0.034 0.000 1.223 32 P CA -0.437 62.685 63.100 0.037 0.000 0.784 32 P CB 0.591 32.304 31.700 0.023 0.000 0.923 33 V N 4.818 124.751 119.914 0.032 0.000 2.406 33 V HA 0.213 4.333 4.120 0.000 0.000 0.272 33 V C -1.962 174.143 176.094 0.019 0.000 1.043 33 V CA -1.653 60.664 62.300 0.029 0.000 0.915 33 V CB 0.543 32.385 31.823 0.031 0.000 0.988 33 V HN 0.547 nan 8.190 nan 0.000 0.466 34 P HA 0.214 nan 4.420 nan 0.000 0.265 34 P C 1.028 178.333 177.300 0.009 0.000 1.193 34 P CA 1.093 64.198 63.100 0.008 0.000 0.765 34 P CB 0.626 32.329 31.700 0.005 0.000 0.823 35 G N 2.159 110.964 108.800 0.007 0.000 2.184 35 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 35 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 35 G C -0.162 174.743 174.900 0.008 0.000 0.975 35 G CA -0.178 44.926 45.100 0.007 0.000 0.642 35 G HN 0.490 nan 8.290 nan 0.000 0.536 36 L N 1.173 122.403 121.223 0.010 0.000 2.316 36 L HA 0.401 4.741 4.340 0.000 0.000 0.280 36 L C 0.336 177.213 176.870 0.011 0.000 1.006 36 L CA -0.834 54.012 54.840 0.011 0.000 0.836 36 L CB 1.425 43.492 42.059 0.014 0.000 1.221 36 L HN 0.167 nan 8.230 nan 0.000 0.418 37 E N 2.255 122.461 120.200 0.009 0.000 2.465 37 E HA 0.088 4.438 4.350 0.000 0.000 0.260 37 E C 1.039 177.644 176.600 0.009 0.000 0.980 37 E CA 0.776 57.181 56.400 0.008 0.000 0.927 37 E CB 0.519 30.223 29.700 0.006 0.000 0.934 37 E HN 0.867 nan 8.360 nan 0.000 0.459 38 G N 3.083 111.888 108.800 0.008 0.000 2.203 38 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 38 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 38 G C -0.060 174.847 174.900 0.011 0.000 1.012 38 G CA 0.260 45.365 45.100 0.008 0.000 0.749 38 G HN 0.502 nan 8.290 nan 0.000 0.512 39 Q N -0.785 119.025 119.800 0.015 0.000 2.353 39 Q HA 0.670 5.010 4.340 0.000 0.000 0.268 39 Q C 0.004 176.020 176.000 0.028 0.000 1.045 39 Q CA -0.568 55.248 55.803 0.020 0.000 0.811 39 Q CB 3.062 31.813 28.738 0.022 0.000 1.305 39 Q HN 0.771 nan 8.270 nan 0.000 0.447 40 V N -0.836 119.098 119.914 0.034 0.000 3.141 40 V HA 0.777 4.897 4.120 0.000 0.000 0.312 40 V C -1.207 174.925 176.094 0.063 0.000 1.157 40 V CA -0.817 61.513 62.300 0.050 0.000 1.041 40 V CB 2.106 33.958 31.823 0.049 0.000 1.071 40 V HN 0.937 nan 8.190 nan 0.000 0.441 41 Q N 0.974 120.831 119.800 0.095 0.000 2.482 41 Q HA 0.912 5.252 4.340 0.000 0.000 0.286 41 Q C -0.444 175.656 176.000 0.166 0.000 1.007 41 Q CA -0.342 55.527 55.803 0.111 0.000 0.801 41 Q CB 2.234 31.040 28.738 0.113 0.000 1.455 41 Q HN 1.830 nan 8.270 nan 0.000 0.398 42 G N 0.659 109.540 108.800 0.134 0.000 2.399 42 G HA2 0.388 4.348 3.960 0.000 0.000 0.256 42 G HA3 0.388 4.348 3.960 0.000 0.000 0.256 42 G C -1.752 173.118 174.900 -0.050 0.000 1.236 42 G CA -0.709 44.439 45.100 0.080 0.000 0.914 42 G HN 0.617 nan 8.290 nan 0.000 0.482 43 I N 0.866 121.288 120.570 -0.247 0.000 2.533 43 I HA 0.480 4.650 4.170 0.000 0.000 0.290 43 I C -0.002 176.011 176.117 -0.172 0.000 1.056 43 I CA -0.729 60.425 61.300 -0.242 0.000 1.057 43 I CB 2.375 40.068 38.000 -0.511 0.000 1.240 43 I HN 0.597 nan 8.210 nan 0.000 0.423 47 E N -0.675 119.682 120.200 0.262 0.000 2.422 47 E HA 0.331 4.681 4.350 0.000 0.000 0.260 47 E C 0.956 177.646 176.600 0.150 0.000 1.108 47 E CA 1.189 57.728 56.400 0.232 0.000 0.943 47 E CB 0.874 30.655 29.700 0.134 0.000 0.961 47 E HN 0.924 nan 8.360 nan 0.000 0.443 48 G N 0.301 109.134 108.800 0.054 0.000 2.159 48 G HA2 -0.186 3.774 3.960 0.000 0.000 0.256 48 G HA3 -0.186 3.774 3.960 0.000 0.000 0.256 48 G C 1.132 175.969 174.900 -0.104 0.000 0.977 48 G CA 0.577 45.663 45.100 -0.024 0.000 0.652 48 G HN 1.847 nan 8.290 nan 0.000 0.531 49 G N -2.397 106.265 108.800 -0.230 0.000 2.179 49 G HA2 -0.058 3.902 3.960 0.000 0.000 0.260 49 G HA3 -0.058 3.902 3.960 0.000 0.000 0.260 49 G C 0.545 175.351 174.900 -0.157 0.000 0.977 49 G CA 0.664 45.441 45.100 -0.539 0.000 0.641 49 G HN 1.664 nan 8.290 nan 0.000 0.533 50 V N 1.113 121.107 119.914 0.132 0.000 2.555 50 V HA 0.630 4.750 4.120 0.000 0.000 0.286 50 V C 0.782 177.114 176.094 0.395 0.000 1.044 50 V CA 0.452 62.874 62.300 0.203 0.000 1.026 50 V CB 1.220 33.124 31.823 0.136 0.000 0.981 50 V HN 1.182 nan 8.190 nan 0.000 0.480 51 A N 4.449 127.470 122.820 0.336 0.000 2.380 51 A HA 0.976 5.296 4.320 0.000 0.000 0.315 51 A C -0.238 177.462 177.584 0.194 0.000 1.101 51 A CA -0.286 51.917 52.037 0.277 0.000 0.771 51 A CB 2.036 21.226 19.000 0.317 0.000 1.287 51 A HN 1.099 nan 8.150 nan 0.000 0.436 52 S N 0.042 115.828 115.700 0.144 0.000 2.556 52 S HA 0.709 5.179 4.470 0.000 0.000 0.271 52 S C -0.502 174.192 174.600 0.156 0.000 1.135 52 S CA -0.535 57.755 58.200 0.149 0.000 0.858 52 S CB 1.260 64.516 63.200 0.093 0.000 1.114 52 S HN 0.818 nan 8.310 nan 0.000 0.468 53 S N 0.889 116.711 115.700 0.202 0.000 2.580 53 S HA 0.495 4.965 4.470 0.000 0.000 0.274 53 S C -0.357 174.308 174.600 0.108 0.000 1.329 53 S CA -0.587 57.740 58.200 0.212 0.000 1.036 53 S CB 0.837 64.176 63.200 0.231 0.000 0.919 53 S HN 0.661 nan 8.310 nan 0.000 0.515 54 V N 4.918 124.882 119.914 0.084 0.000 2.328 54 V HA 0.364 4.484 4.120 0.000 0.000 0.278 54 V C 0.349 176.483 176.094 0.065 0.000 1.021 54 V CA -0.466 61.863 62.300 0.049 0.000 0.838 54 V CB 0.361 32.193 31.823 0.016 0.000 0.999 54 V HN 1.043 nan 8.190 nan 0.000 0.447 58 T N 0.057 114.632 114.554 0.035 0.000 2.851 58 T HA 0.147 4.497 4.350 0.000 0.000 0.262 58 T C 0.444 175.161 174.700 0.027 0.000 1.043 58 T CA 1.525 63.641 62.100 0.028 0.000 1.140 58 T CB -0.157 68.725 68.868 0.023 0.000 0.872 58 T HN 0.301 nan 8.240 nan 0.000 0.446 59 L N 2.648 123.890 121.223 0.031 0.000 2.264 59 L HA 0.483 4.823 4.340 0.000 0.000 0.287 59 L C -1.008 175.859 176.870 -0.005 0.000 1.039 59 L CA -0.603 54.239 54.840 0.003 0.000 0.829 59 L CB 0.893 42.953 42.059 0.000 0.000 1.211 59 L HN -0.138 nan 8.230 nan 0.000 0.427 60 V N 6.617 126.510 119.914 -0.035 0.000 2.277 60 V HA 0.286 4.406 4.120 0.000 0.000 0.269 60 V C -0.336 175.696 176.094 -0.104 0.000 1.036 60 V CA -0.615 61.673 62.300 -0.021 0.000 0.821 60 V CB 0.112 31.930 31.823 -0.008 0.000 1.052 60 V HN 0.514 nan 8.190 nan 0.000 0.462 61 Y N 2.700 123.070 120.300 0.117 0.000 2.397 61 Y HA 0.172 4.722 4.550 0.000 0.000 0.335 61 Y C 1.387 177.307 175.900 0.033 0.000 1.213 61 Y CA 0.268 58.425 58.100 0.095 0.000 1.391 61 Y CB 0.999 39.539 38.460 0.133 0.000 1.293 61 Y HN 0.632 nan 8.280 nan 0.000 0.557 62 E N 0.052 120.348 120.200 0.160 0.000 2.502 62 E HA 0.121 4.471 4.350 0.000 0.000 0.206 62 E C -0.434 176.238 176.600 0.120 0.000 0.821 62 E CA 0.347 56.797 56.400 0.084 0.000 1.354 62 E CB 0.778 30.462 29.700 -0.028 0.000 1.336 62 E HN 0.525 nan 8.360 nan 0.000 0.675 63 S N 0.077 115.869 115.700 0.153 0.000 2.596 63 S HA 0.616 5.086 4.470 0.000 0.000 0.270 63 S C -1.753 173.004 174.600 0.262 0.000 1.155 63 S CA -1.089 57.203 58.200 0.154 0.000 0.827 63 S CB 1.570 64.779 63.200 0.015 0.000 1.130 63 S HN 0.312 nan 8.310 nan 0.000 0.467 64 W N 0.677 122.000 121.300 0.038 0.000 3.107 64 W HA 0.819 5.479 4.660 0.000 0.000 0.331 64 W C -1.837 174.695 176.519 0.022 0.000 1.204 64 W CA -0.829 56.536 57.345 0.032 0.000 1.184 64 W CB 1.259 30.727 29.460 0.014 0.000 1.421 64 W HN 1.087 nan 8.180 nan 0.000 0.544 65 K N 1.903 122.337 120.400 0.057 0.000 2.561 65 K HA 0.167 4.487 4.320 0.000 0.000 0.254 65 K C -1.149 175.512 176.600 0.102 0.000 0.942 65 K CA -0.368 55.836 56.287 -0.139 0.000 0.818 65 K CB 2.459 34.867 32.500 -0.154 0.000 1.306 65 K HN 0.536 nan 8.250 nan 0.000 0.435 66 Q N 2.660 122.526 119.800 0.109 0.000 2.274 66 Q HA 0.221 4.561 4.340 0.000 0.000 0.256 66 Q C -1.140 174.894 176.000 0.056 0.000 0.927 66 Q CA -0.103 55.783 55.803 0.138 0.000 0.939 66 Q CB 1.757 30.614 28.738 0.200 0.000 1.201 66 Q HN 0.558 nan 8.270 nan 0.000 0.426 67 E N 1.552 121.782 120.200 0.049 0.000 2.279 67 E HA 0.402 4.752 4.350 0.000 0.000 0.252 67 E C 0.174 176.791 176.600 0.028 0.000 0.894 67 E CA -0.257 56.159 56.400 0.028 0.000 0.785 67 E CB 1.406 31.118 29.700 0.020 0.000 1.237 67 E HN 0.917 nan 8.360 nan 0.000 0.418 68 G N 2.553 111.368 108.800 0.025 0.000 2.591 68 G HA2 -0.420 3.540 3.960 0.000 0.000 0.298 68 G HA3 -0.420 3.540 3.960 0.000 0.000 0.298 68 G C 0.949 175.863 174.900 0.024 0.000 1.195 68 G CA 0.621 45.734 45.100 0.021 0.000 0.989 68 G HN 0.627 nan 8.290 nan 0.000 0.551 69 T N -0.634 113.930 114.554 0.017 0.000 3.144 69 T HA 0.427 4.777 4.350 0.000 0.000 0.249 69 T C 0.750 175.458 174.700 0.013 0.000 1.089 69 T CA 1.079 63.186 62.100 0.011 0.000 0.989 69 T CB 0.151 69.020 68.868 0.003 0.000 0.992 69 T HN 0.520 nan 8.240 nan 0.000 0.540 70 K N 1.218 121.632 120.400 0.024 0.000 2.098 70 K HA 0.598 4.918 4.320 0.000 0.000 0.261 70 K C -0.966 175.664 176.600 0.050 0.000 0.987 70 K CA -0.975 55.330 56.287 0.031 0.000 0.916 70 K CB 1.968 34.488 32.500 0.033 0.000 1.039 70 K HN 0.169 nan 8.250 nan 0.000 0.455 71 L N 2.805 124.063 121.223 0.058 0.000 2.376 71 L HA 0.460 4.800 4.340 0.000 0.000 0.275 71 L C -1.073 175.863 176.870 0.110 0.000 0.987 71 L CA -0.376 54.520 54.840 0.094 0.000 0.828 71 L CB 1.100 43.194 42.059 0.059 0.000 1.249 71 L HN 0.518 nan 8.230 nan 0.000 0.409 72 I N 6.155 126.805 120.570 0.134 0.000 2.321 72 I HA 0.375 4.545 4.170 0.000 0.000 0.291 72 I C -0.676 175.557 176.117 0.194 0.000 0.998 72 I CA -0.369 61.013 61.300 0.136 0.000 1.227 72 I CB 1.111 39.165 38.000 0.091 0.000 1.368 72 I HN 0.441 nan 8.210 nan 0.000 0.466 73 L N 6.165 127.535 121.223 0.244 0.000 2.346 73 L HA 0.603 4.944 4.340 0.000 0.000 0.276 73 L C 0.125 177.214 176.870 0.365 0.000 1.006 73 L CA -0.482 54.565 54.840 0.344 0.000 0.817 73 L CB 2.183 44.495 42.059 0.421 0.000 1.272 73 L HN 0.618 nan 8.230 nan 0.000 0.421 74 T N -0.646 114.043 114.554 0.224 0.000 2.924 74 T HA 0.966 5.316 4.350 0.000 0.000 0.291 74 T C -0.168 174.296 174.700 -0.394 0.000 1.045 74 T CA -0.248 61.779 62.100 -0.122 0.000 1.015 74 T CB 2.531 71.333 68.868 -0.111 0.000 1.103 74 T HN 0.899 nan 8.240 nan 0.000 0.496 75 G N 0.817 108.948 108.800 -1.116 0.000 2.336 75 G HA2 0.539 4.499 3.960 0.000 0.000 0.286 75 G HA3 0.539 4.499 3.960 0.000 0.000 0.286 75 G C -1.992 172.258 174.900 -1.084 0.000 1.269 75 G CA -0.578 43.939 45.100 -0.971 0.000 0.873 75 G HN 1.031 nan 8.290 nan 0.000 0.494 76 K N -1.252 118.863 120.400 -0.474 0.000 2.509 76 K HA 0.823 5.144 4.320 0.000 0.000 0.266 76 K C -1.213 175.469 176.600 0.137 0.000 0.987 76 K CA -0.857 55.364 56.287 -0.109 0.000 0.868 76 K CB 2.005 34.452 32.500 -0.087 0.000 1.421 76 K HN 0.457 nan 8.250 nan 0.000 0.444 77 S N 1.099 116.892 115.700 0.154 0.000 2.482 77 S HA 0.464 4.934 4.470 0.000 0.000 0.303 77 S C -0.437 174.191 174.600 0.047 0.000 1.091 77 S CA -0.914 57.343 58.200 0.095 0.000 1.057 77 S CB 0.667 63.915 63.200 0.080 0.000 1.031 77 S HN 0.414 nan 8.310 nan 0.000 0.485 78 I N 3.260 123.848 120.570 0.030 0.000 2.304 78 I HA 0.443 4.613 4.170 0.000 0.000 0.291 78 I C 0.939 177.066 176.117 0.017 0.000 1.018 78 I CA -0.131 61.182 61.300 0.020 0.000 1.260 78 I CB 0.127 38.137 38.000 0.017 0.000 1.390 78 I HN 0.720 nan 8.210 nan 0.000 0.475 79 G N 4.770 113.578 108.800 0.015 0.000 2.887 79 G HA2 0.209 4.169 3.960 0.000 0.000 0.277 79 G HA3 0.209 4.169 3.960 0.000 0.000 0.277 79 G C -0.287 174.619 174.900 0.010 0.000 1.346 79 G CA -0.526 44.581 45.100 0.012 0.000 1.058 79 G HN 0.519 nan 8.290 nan 0.000 0.535 80 N N 0.025 118.730 118.700 0.008 0.000 2.415 80 N HA 0.381 5.121 4.740 0.000 0.000 0.250 80 N C 1.143 176.657 175.510 0.006 0.000 1.127 80 N CA 0.916 53.970 53.050 0.007 0.000 0.945 80 N CB 0.150 38.641 38.487 0.006 0.000 1.196 80 N HN 1.226 nan 8.380 nan 0.000 0.499 81 G N 0.873 109.677 108.800 0.006 0.000 2.184 81 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 81 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 81 G C 0.045 174.949 174.900 0.006 0.000 0.975 81 G CA 0.773 45.876 45.100 0.005 0.000 0.642 81 G HN 1.028 nan 8.290 nan 0.000 0.536 82 Q N -1.284 118.521 119.800 0.007 0.000 2.416 82 Q HA 0.947 5.287 4.340 0.000 0.000 0.281 82 Q C -0.151 175.855 176.000 0.011 0.000 1.067 82 Q CA 0.525 56.333 55.803 0.009 0.000 0.809 82 Q CB 1.718 30.462 28.738 0.009 0.000 1.418 82 Q HN 1.974 nan 8.270 nan 0.000 0.411 83 T N -1.604 112.957 114.554 0.012 0.000 2.916 83 T HA 0.843 5.193 4.350 0.000 0.000 0.305 83 T C -0.766 173.947 174.700 0.021 0.000 1.119 83 T CA -0.546 61.563 62.100 0.016 0.000 1.008 83 T CB 0.923 69.795 68.868 0.007 0.000 1.129 83 T HN 0.906 nan 8.240 nan 0.000 0.480 84 I N 1.570 122.163 120.570 0.038 0.000 2.534 84 I HA 0.371 4.541 4.170 0.000 0.000 0.288 84 I C -0.118 176.039 176.117 0.066 0.000 1.077 84 I CA -0.988 60.342 61.300 0.050 0.000 1.051 84 I CB 2.208 40.247 38.000 0.065 0.000 1.234 84 I HN 0.607 nan 8.210 nan 0.000 0.425 85 E N 5.236 125.445 120.200 0.015 0.000 2.366 85 E HA 0.406 4.756 4.350 0.000 0.000 0.266 85 E C -1.107 175.514 176.600 0.036 0.000 1.051 85 E CA 0.025 56.388 56.400 -0.063 0.000 0.884 85 E CB 1.661 31.305 29.700 -0.093 0.000 1.006 85 E HN 0.404 nan 8.360 nan 0.000 0.417 86 F N -1.610 118.330 119.950 -0.017 0.000 2.603 86 F HA 0.640 5.167 4.527 0.000 0.000 0.317 86 F C -0.911 174.900 175.800 0.018 0.000 1.066 86 F CA -1.264 56.735 58.000 -0.003 0.000 0.941 86 F CB 0.978 39.972 39.000 -0.011 0.000 1.291 86 F HN -0.022 nan 8.300 nan 0.000 0.472 87 V N 2.298 122.377 119.914 0.275 0.000 2.419 87 V HA 0.352 4.472 4.120 0.000 0.000 0.287 87 V C -1.386 174.864 176.094 0.260 0.000 1.017 87 V CA -0.514 61.910 62.300 0.206 0.000 0.844 87 V CB 1.138 33.018 31.823 0.094 0.000 1.011 87 V HN 0.740 nan 8.190 nan 0.000 0.429 88 D N 2.640 123.243 120.400 0.338 0.000 2.185 88 D HA 0.668 5.308 4.640 0.000 0.000 0.247 88 D C 0.177 176.578 176.300 0.168 0.000 1.027 88 D CA -0.098 54.036 54.000 0.223 0.000 0.861 88 D CB 2.425 43.354 40.800 0.215 0.000 1.202 88 D HN 0.434 nan 8.370 nan 0.000 0.453 92 I N 2.888 123.442 120.570 -0.028 0.000 2.337 92 I HA 0.105 4.275 4.170 0.000 0.000 0.291 92 I C 1.523 177.611 176.117 -0.049 0.000 1.046 92 I CA -0.310 60.956 61.300 -0.056 0.000 1.324 92 I CB 0.848 38.808 38.000 -0.066 0.000 1.409 92 I HN 0.063 nan 8.210 nan 0.000 0.494 93 K N 5.429 125.795 120.400 -0.056 0.000 2.284 93 K HA 0.213 4.533 4.320 0.000 0.000 0.198 93 K C 0.621 177.193 176.600 -0.047 0.000 1.048 93 K CA 0.497 56.758 56.287 -0.044 0.000 0.987 93 K CB 0.318 32.793 32.500 -0.042 0.000 0.800 93 K HN 0.520 nan 8.250 nan 0.000 0.486 94 R N 0.237 120.696 120.500 -0.068 0.000 2.566 94 R HA 0.326 4.666 4.340 0.000 0.000 0.271 94 R C -2.078 174.158 176.300 -0.106 0.000 1.071 94 R CA -0.613 55.449 56.100 -0.064 0.000 0.915 94 R CB 1.165 31.436 30.300 -0.048 0.000 1.228 94 R HN -0.027 nan 8.270 nan 0.000 0.449 95 L N 3.565 124.741 121.223 -0.078 0.000 2.555 95 L HA 0.482 4.822 4.340 0.000 0.000 0.264 95 L C -1.207 175.661 176.870 -0.003 0.000 0.972 95 L CA 0.118 54.900 54.840 -0.096 0.000 0.876 95 L CB 1.776 43.771 42.059 -0.106 0.000 1.216 95 L HN 0.863 nan 8.230 nan 0.000 0.415 96 T N 0.751 115.338 114.554 0.054 0.000 2.773 96 T HA 0.764 5.114 4.350 0.000 0.000 0.278 96 T C 1.035 175.844 174.700 0.181 0.000 1.011 96 T CA -0.133 62.024 62.100 0.094 0.000 1.014 96 T CB 1.265 70.177 68.868 0.074 0.000 1.293 96 T HN 0.580 nan 8.240 nan 0.000 0.554 97 A N 0.149 123.045 122.820 0.127 0.000 1.972 97 A HA 0.010 4.330 4.320 0.000 0.000 0.219 97 A C 1.608 179.264 177.584 0.120 0.000 1.169 97 A CA 1.749 53.851 52.037 0.108 0.000 0.635 97 A CB -0.808 18.221 19.000 0.050 0.000 0.810 97 A HN 0.838 nan 8.150 nan 0.000 0.446 98 D N -1.337 119.152 120.400 0.149 0.000 2.449 98 D HA 0.129 4.769 4.640 0.000 0.000 0.210 98 D C 0.262 176.741 176.300 0.298 0.000 1.094 98 D CA 0.940 55.029 54.000 0.149 0.000 0.846 98 D CB 0.445 41.294 40.800 0.083 0.000 1.003 98 D HN 0.484 nan 8.370 nan 0.000 0.504 99 S N 0.190 116.103 115.700 0.354 0.000 2.564 99 S HA 0.680 5.150 4.470 0.000 0.000 0.274 99 S C -1.167 173.445 174.600 0.021 0.000 1.124 99 S CA -0.939 57.431 58.200 0.282 0.000 0.869 99 S CB 2.712 65.984 63.200 0.119 0.000 1.105 99 S HN 0.006 nan 8.310 nan 0.000 0.472 100 L N 1.853 122.970 121.223 -0.176 0.000 2.476 100 L HA 0.744 5.084 4.340 0.000 0.000 0.269 100 L C -1.796 174.962 176.870 -0.186 0.000 0.965 100 L CA -0.383 54.158 54.840 -0.499 0.000 0.845 100 L CB 1.869 43.142 42.059 -1.310 0.000 1.259 100 L HN 0.704 nan 8.230 nan 0.000 0.403 101 V N 6.306 126.128 119.914 -0.154 0.000 2.409 101 V HA 0.545 4.665 4.120 0.000 0.000 0.291 101 V C -0.149 175.890 176.094 -0.093 0.000 1.020 101 V CA -0.456 61.786 62.300 -0.098 0.000 0.848 101 V CB 1.544 33.322 31.823 -0.075 0.000 0.990 101 V HN 0.630 nan 8.190 nan 0.000 0.430 102 L N 3.753 124.935 121.223 -0.069 0.000 2.334 102 L HA 0.736 5.076 4.340 0.000 0.000 0.273 102 L C -0.779 176.066 176.870 -0.041 0.000 1.013 102 L CA -0.511 54.303 54.840 -0.044 0.000 0.816 102 L CB 2.139 44.199 42.059 0.002 0.000 1.278 102 L HN 0.510 nan 8.230 nan 0.000 0.431 103 D N 1.902 122.286 120.400 -0.027 0.000 2.575 103 D HA 0.150 4.790 4.640 0.000 0.000 0.250 103 D C -1.315 174.980 176.300 -0.008 0.000 1.279 103 D CA -0.286 53.700 54.000 -0.023 0.000 0.925 103 D CB 1.538 42.323 40.800 -0.025 0.000 1.261 103 D HN 0.527 nan 8.370 nan 0.000 0.567 104 N N 4.327 123.024 118.700 -0.005 0.000 2.469 104 N HA 0.162 4.902 4.740 0.000 0.000 0.253 104 N C 0.262 175.769 175.510 -0.004 0.000 0.970 104 N CA -0.076 52.976 53.050 0.003 0.000 0.940 104 N CB 0.801 39.293 38.487 0.009 0.000 1.128 104 N HN 0.499 nan 8.380 nan 0.000 0.503 105 Q N 0.425 120.224 119.800 -0.002 0.000 1.786 105 Q HA -0.246 4.095 4.340 0.000 0.000 0.369 105 Q C 0.459 176.454 176.000 -0.009 0.000 0.796 105 Q CA 1.540 57.341 55.803 -0.004 0.000 0.877 105 Q CB -1.292 27.443 28.738 -0.004 0.000 3.276 105 Q HN 0.677 nan 8.270 nan 0.000 0.718 109 I N -0.488 119.995 120.570 -0.145 0.000 2.647 109 I HA 0.880 5.050 4.170 0.000 0.000 0.295 109 I C -0.815 175.102 176.117 -0.333 0.000 1.078 109 I CA -0.719 60.424 61.300 -0.261 0.000 1.048 109 I CB 1.753 39.541 38.000 -0.353 0.000 1.239 109 I HN 0.589 nan 8.210 nan 0.000 0.421 110 R N 4.457 124.764 120.500 -0.321 0.000 2.338 110 R HA 0.651 4.991 4.340 0.000 0.000 0.317 110 R C -2.067 174.083 176.300 -0.250 0.000 0.968 110 R CA -0.345 55.628 56.100 -0.212 0.000 0.849 110 R CB 0.757 30.996 30.300 -0.102 0.000 1.128 110 R HN 0.709 nan 8.270 nan 0.000 0.448 111 Y N 0.515 120.821 120.300 0.010 0.000 2.528 111 Y HA 0.730 5.280 4.550 0.000 0.000 0.335 111 Y C 0.660 176.683 175.900 0.204 0.000 1.093 111 Y CA -0.774 57.389 58.100 0.106 0.000 1.134 111 Y CB 2.552 41.104 38.460 0.153 0.000 1.253 111 Y HN 0.880 nan 8.280 nan 0.000 0.478 112 A N 1.867 124.931 122.820 0.407 0.000 2.340 112 A HA 0.666 4.986 4.320 0.000 0.000 0.331 112 A C -0.930 176.794 177.584 0.232 0.000 1.140 112 A CA -0.993 51.223 52.037 0.298 0.000 0.801 112 A CB 1.027 20.114 19.000 0.144 0.000 1.234 112 A HN 0.623 nan 8.150 nan 0.000 0.469 113 K N 1.340 121.757 120.400 0.030 0.000 2.379 113 K HA 0.168 4.488 4.320 0.000 0.000 0.284 113 K C 0.433 176.875 176.600 -0.263 0.000 1.044 113 K CA 0.266 56.285 56.287 -0.446 0.000 0.974 113 K CB 0.355 32.559 32.500 -0.493 0.000 0.962 113 K HN 0.781 nan 8.250 nan 0.000 0.474 114 Q N 0.000 119.615 119.800 -0.308 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 114 Q CA 0.000 55.695 55.803 -0.180 0.000 1.022 114 Q CB 0.000 28.642 28.738 -0.161 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481