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_N DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQK 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 0.000 177.628 177.584 0.073 0.000 1.274 23 A CA 0.000 52.074 52.037 0.062 0.000 0.836 23 A CB 0.000 19.046 19.000 0.076 0.000 0.831 24 S N 1.108 116.858 115.700 0.083 0.000 2.586 24 S HA 0.530 5.000 4.470 0.000 0.000 0.274 24 S C 0.893 175.569 174.600 0.127 0.000 1.281 24 S CA -0.204 58.048 58.200 0.087 0.000 1.035 24 S CB 0.649 63.892 63.200 0.071 0.000 0.962 24 S HN 1.042 nan 8.310 nan 0.000 0.512 25 I N 4.351 124.955 120.570 0.058 0.000 3.428 25 I HA 0.152 4.322 4.170 0.000 0.000 0.286 25 I C -0.137 175.998 176.117 0.030 0.000 1.287 25 I CA 0.159 61.471 61.300 0.020 0.000 1.396 25 I CB 0.268 38.120 38.000 -0.248 0.000 1.062 25 I HN 0.394 nan 8.210 nan 0.000 0.471 26 V N 2.370 122.255 119.914 -0.047 0.000 2.529 26 V HA 0.494 4.614 4.120 0.000 0.000 0.292 26 V C 0.637 176.677 176.094 -0.090 0.000 1.028 26 V CA 0.746 62.996 62.300 -0.083 0.000 1.074 26 V CB -0.038 31.795 31.823 0.017 0.000 0.958 26 V HN 0.565 nan 8.190 nan 0.000 0.481 27 G N 3.697 112.389 108.800 -0.181 0.000 2.369 27 G HA2 0.209 4.169 3.960 0.000 0.000 0.293 27 G HA3 0.209 4.169 3.960 0.000 0.000 0.293 27 G C -0.860 173.753 174.900 -0.478 0.000 1.301 27 G CA -0.142 44.734 45.100 -0.373 0.000 0.913 27 G HN 0.774 nan 8.290 nan 0.000 0.540 28 S N -0.631 114.732 115.700 -0.562 0.000 2.438 28 S HA 0.662 5.132 4.470 0.000 0.000 0.293 28 S C -1.166 173.052 174.600 -0.637 0.000 1.141 28 S CA -0.372 57.568 58.200 -0.434 0.000 1.080 28 S CB 0.186 63.223 63.200 -0.272 0.000 0.978 28 S HN 0.505 nan 8.310 nan 0.000 0.479 29 W N 4.941 126.058 121.300 -0.305 0.000 2.471 29 W HA 0.586 5.246 4.660 -0.000 0.000 0.318 29 W C -0.260 175.964 176.519 -0.491 0.000 1.034 29 W CA -0.784 56.331 57.345 -0.384 0.000 1.224 29 W CB 1.557 30.681 29.460 -0.559 0.000 1.335 29 W HN 0.560 nan 8.180 nan 0.000 0.452 30 V N 0.405 120.344 119.914 0.041 0.000 3.102 30 V HA 0.837 4.957 4.120 0.000 0.000 0.312 30 V C -0.680 175.625 176.094 0.353 0.000 1.135 30 V CA -1.276 61.104 62.300 0.133 0.000 1.022 30 V CB 1.970 33.822 31.823 0.047 0.000 1.056 30 V HN 0.650 nan 8.190 nan 0.000 0.436 31 E N 1.289 121.677 120.200 0.313 0.000 2.429 31 E HA 0.706 5.056 4.350 0.000 0.000 0.276 31 E C -3.235 173.442 176.600 0.128 0.000 0.953 31 E CA -2.448 54.080 56.400 0.213 0.000 0.787 31 E CB 2.136 31.943 29.700 0.178 0.000 1.307 31 E HN 0.469 nan 8.360 nan 0.000 0.458 32 P HA 0.016 nan 4.420 nan 0.000 0.269 32 P C -0.497 176.837 177.300 0.057 0.000 1.209 32 P CA -0.373 62.761 63.100 0.057 0.000 0.776 32 P CB 0.538 32.261 31.700 0.038 0.000 0.876 33 V N 5.614 125.557 119.914 0.050 0.000 2.470 33 V HA 0.117 4.237 4.120 0.000 0.000 0.276 33 V C -1.878 174.235 176.094 0.031 0.000 1.040 33 V CA -1.346 60.981 62.300 0.046 0.000 1.008 33 V CB 0.092 31.939 31.823 0.040 0.000 0.990 33 V HN 0.556 nan 8.190 nan 0.000 0.477 34 P HA 0.179 nan 4.420 nan 0.000 0.261 34 P C 1.005 178.314 177.300 0.015 0.000 1.183 34 P CA 1.397 64.507 63.100 0.016 0.000 0.761 34 P CB 0.505 32.212 31.700 0.012 0.000 0.785 35 G N 2.633 111.440 108.800 0.011 0.000 2.205 35 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 35 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 35 G C -0.058 174.849 174.900 0.012 0.000 0.980 35 G CA -0.237 44.869 45.100 0.010 0.000 0.632 35 G HN 0.510 nan 8.290 nan 0.000 0.533 36 L N 0.619 121.851 121.223 0.015 0.000 2.490 36 L HA 0.350 4.690 4.340 0.000 0.000 0.256 36 L C 1.350 178.229 176.870 0.016 0.000 1.089 36 L CA -0.686 54.163 54.840 0.015 0.000 0.916 36 L CB 1.026 43.096 42.059 0.017 0.000 1.188 36 L HN 0.184 nan 8.230 nan 0.000 0.476 37 E N 2.108 122.316 120.200 0.013 0.000 2.086 37 E HA -0.237 4.113 4.350 0.000 0.000 0.205 37 E C 1.762 178.371 176.600 0.015 0.000 1.027 37 E CA 1.838 58.246 56.400 0.013 0.000 0.830 37 E CB 0.141 29.847 29.700 0.010 0.000 0.751 37 E HN 0.826 nan 8.360 nan 0.000 0.456 38 G N -0.236 108.572 108.800 0.013 0.000 2.985 38 G HA2 -0.042 3.918 3.960 0.000 0.000 0.209 38 G HA3 -0.042 3.918 3.960 0.000 0.000 0.209 38 G C 0.339 175.248 174.900 0.015 0.000 1.165 38 G CA -0.062 45.045 45.100 0.013 0.000 0.776 38 G HN 0.025 nan 8.290 nan 0.000 0.541 39 Q N -0.582 119.230 119.800 0.020 0.000 2.248 39 Q HA 0.611 4.951 4.340 0.000 0.000 0.263 39 Q C -0.192 175.827 176.000 0.032 0.000 1.007 39 Q CA -0.603 55.214 55.803 0.024 0.000 0.877 39 Q CB 2.672 31.424 28.738 0.024 0.000 1.315 39 Q HN 0.148 nan 8.270 nan 0.000 0.454 40 V N -1.354 118.581 119.914 0.036 0.000 3.001 40 V HA 0.865 4.985 4.120 0.000 0.000 0.314 40 V C -1.233 174.897 176.094 0.060 0.000 1.099 40 V CA -0.872 61.459 62.300 0.051 0.000 0.989 40 V CB 1.810 33.659 31.823 0.043 0.000 1.040 40 V HN 0.852 nan 8.190 nan 0.000 0.434 41 Q N 1.898 121.752 119.800 0.091 0.000 2.462 41 Q HA 0.948 5.288 4.340 0.000 0.000 0.285 41 Q C -0.366 175.717 176.000 0.139 0.000 1.035 41 Q CA -0.341 55.524 55.803 0.103 0.000 0.799 41 Q CB 2.388 31.193 28.738 0.112 0.000 1.452 41 Q HN 1.721 nan 8.270 nan 0.000 0.404 42 G N 0.571 109.430 108.800 0.099 0.000 2.452 42 G HA2 0.340 4.300 3.960 0.000 0.000 0.224 42 G HA3 0.340 4.300 3.960 0.000 0.000 0.224 42 G C -2.014 172.843 174.900 -0.071 0.000 1.208 42 G CA -0.382 44.706 45.100 -0.019 0.000 0.946 42 G HN 0.798 nan 8.290 nan 0.000 0.481 43 I N 0.666 121.068 120.570 -0.280 0.000 2.619 43 I HA 0.673 4.843 4.170 0.000 0.000 0.292 43 I C -0.392 175.638 176.117 -0.146 0.000 1.100 43 I CA -0.850 60.329 61.300 -0.201 0.000 1.043 43 I CB 2.054 39.809 38.000 -0.409 0.000 1.239 43 I HN 0.705 nan 8.210 nan 0.000 0.420 47 E N -0.201 120.166 120.200 0.278 0.000 2.442 47 E HA 0.311 4.661 4.350 0.000 0.000 0.262 47 E C 1.035 177.739 176.600 0.172 0.000 1.004 47 E CA 1.148 57.705 56.400 0.263 0.000 0.928 47 E CB 0.768 30.555 29.700 0.145 0.000 0.937 47 E HN 0.934 nan 8.360 nan 0.000 0.446 48 G N 0.900 109.747 108.800 0.079 0.000 2.213 48 G HA2 -0.147 3.813 3.960 0.000 0.000 0.236 48 G HA3 -0.147 3.813 3.960 0.000 0.000 0.236 48 G C 1.100 175.901 174.900 -0.165 0.000 0.991 48 G CA 0.387 45.466 45.100 -0.036 0.000 0.629 48 G HN 1.867 nan 8.290 nan 0.000 0.517 49 G N -1.934 106.708 108.800 -0.264 0.000 2.195 49 G HA2 0.027 3.987 3.960 0.000 0.000 0.224 49 G HA3 0.027 3.987 3.960 0.000 0.000 0.224 49 G C 0.444 175.213 174.900 -0.219 0.000 0.990 49 G CA 0.486 45.187 45.100 -0.664 0.000 0.639 49 G HN 1.602 nan 8.290 nan 0.000 0.514 50 V N 1.431 121.397 119.914 0.086 0.000 2.614 50 V HA 0.635 4.755 4.120 0.000 0.000 0.291 50 V C 0.780 177.082 176.094 0.346 0.000 1.049 50 V CA 0.545 62.942 62.300 0.161 0.000 1.038 50 V CB 1.264 33.154 31.823 0.112 0.000 0.980 50 V HN 1.260 nan 8.190 nan 0.000 0.481 51 A N 4.278 127.277 122.820 0.299 0.000 2.413 51 A HA 0.943 5.263 4.320 0.000 0.000 0.307 51 A C -0.274 177.428 177.584 0.197 0.000 1.087 51 A CA -0.378 51.819 52.037 0.268 0.000 0.750 51 A CB 2.000 21.176 19.000 0.292 0.000 1.296 51 A HN 1.070 nan 8.150 nan 0.000 0.423 52 S N 0.353 116.147 115.700 0.156 0.000 2.546 52 S HA 0.698 5.168 4.470 0.000 0.000 0.274 52 S C -0.408 174.301 174.600 0.182 0.000 1.121 52 S CA -0.557 57.741 58.200 0.163 0.000 0.887 52 S CB 1.321 64.582 63.200 0.101 0.000 1.094 52 S HN 0.775 nan 8.310 nan 0.000 0.474 53 S N 1.097 116.938 115.700 0.234 0.000 2.576 53 S HA 0.425 4.895 4.470 0.000 0.000 0.276 53 S C -0.245 174.428 174.600 0.122 0.000 1.339 53 S CA -0.562 57.782 58.200 0.240 0.000 1.039 53 S CB 0.622 63.953 63.200 0.219 0.000 0.902 53 S HN 0.665 nan 8.310 nan 0.000 0.516 54 V N 5.542 125.514 119.914 0.096 0.000 2.313 54 V HA 0.367 4.487 4.120 0.000 0.000 0.278 54 V C 0.027 176.157 176.094 0.062 0.000 1.017 54 V CA -0.679 61.652 62.300 0.051 0.000 0.823 54 V CB -0.085 31.743 31.823 0.010 0.000 1.010 54 V HN 1.010 nan 8.190 nan 0.000 0.443 58 T N 0.181 114.744 114.554 0.016 0.000 2.851 58 T HA 0.136 4.486 4.350 0.000 0.000 0.262 58 T C 0.540 175.243 174.700 0.004 0.000 1.043 58 T CA 1.453 63.558 62.100 0.009 0.000 1.140 58 T CB -0.199 68.670 68.868 0.000 0.000 0.872 58 T HN 0.308 nan 8.240 nan 0.000 0.446 59 L N 3.190 124.403 121.223 -0.016 0.000 2.282 59 L HA 0.415 4.755 4.340 0.000 0.000 0.287 59 L C -0.937 175.892 176.870 -0.068 0.000 1.075 59 L CA -0.370 54.427 54.840 -0.073 0.000 0.839 59 L CB 0.248 42.227 42.059 -0.133 0.000 1.219 59 L HN -0.121 nan 8.230 nan 0.000 0.434 60 V N 6.498 126.403 119.914 -0.015 0.000 2.294 60 V HA 0.282 4.402 4.120 0.000 0.000 0.272 60 V C -0.303 175.776 176.094 -0.026 0.000 1.027 60 V CA -0.644 61.657 62.300 0.001 0.000 0.823 60 V CB 0.155 31.989 31.823 0.019 0.000 1.030 60 V HN 0.482 nan 8.190 nan 0.000 0.457 61 Y N 2.681 123.081 120.300 0.166 0.000 2.336 61 Y HA 0.233 4.783 4.550 0.000 0.000 0.331 61 Y C 1.384 177.315 175.900 0.051 0.000 1.211 61 Y CA 0.012 58.196 58.100 0.140 0.000 1.346 61 Y CB 1.057 39.622 38.460 0.176 0.000 1.271 61 Y HN 0.638 nan 8.280 nan 0.000 0.538 62 E N 0.087 120.400 120.200 0.189 0.000 2.489 62 E HA 0.128 4.478 4.350 0.000 0.000 0.208 62 E C -0.435 176.233 176.600 0.112 0.000 0.814 62 E CA 0.341 56.796 56.400 0.093 0.000 1.348 62 E CB 0.796 30.486 29.700 -0.016 0.000 1.334 62 E HN 0.523 nan 8.360 nan 0.000 0.672 63 S N 0.176 115.960 115.700 0.140 0.000 2.596 63 S HA 0.581 5.051 4.470 0.000 0.000 0.270 63 S C -1.731 173.001 174.600 0.221 0.000 1.155 63 S CA -1.105 57.168 58.200 0.121 0.000 0.827 63 S CB 1.503 64.700 63.200 -0.005 0.000 1.130 63 S HN 0.310 nan 8.310 nan 0.000 0.467 64 W N 0.927 122.242 121.300 0.026 0.000 3.032 64 W HA 0.821 5.481 4.660 0.000 0.000 0.335 64 W C -1.698 174.830 176.519 0.015 0.000 1.154 64 W CA -0.834 56.522 57.345 0.018 0.000 1.204 64 W CB 1.378 30.835 29.460 -0.005 0.000 1.416 64 W HN 1.065 nan 8.180 nan 0.000 0.521 65 K N 2.059 122.510 120.400 0.085 0.000 2.543 65 K HA 0.239 4.559 4.320 0.000 0.000 0.255 65 K C -1.581 175.109 176.600 0.150 0.000 0.934 65 K CA -0.425 55.799 56.287 -0.105 0.000 0.810 65 K CB 3.000 35.419 32.500 -0.135 0.000 1.315 65 K HN 0.656 nan 8.250 nan 0.000 0.433 66 Q N 2.536 122.436 119.800 0.166 0.000 2.290 66 Q HA 0.224 4.564 4.340 0.000 0.000 0.259 66 Q C -1.304 174.743 176.000 0.080 0.000 0.941 66 Q CA -0.326 55.585 55.803 0.180 0.000 0.912 66 Q CB 1.404 30.301 28.738 0.266 0.000 1.244 66 Q HN 0.494 nan 8.270 nan 0.000 0.441 67 E N 2.914 123.151 120.200 0.062 0.000 2.235 67 E HA 0.380 4.730 4.350 0.000 0.000 0.252 67 E C 0.021 176.641 176.600 0.033 0.000 0.886 67 E CA -0.096 56.325 56.400 0.036 0.000 0.767 67 E CB 1.451 31.166 29.700 0.026 0.000 1.205 67 E HN 0.969 nan 8.360 nan 0.000 0.421 68 G N 2.618 111.437 108.800 0.030 0.000 2.591 68 G HA2 -0.413 3.547 3.960 0.000 0.000 0.298 68 G HA3 -0.413 3.547 3.960 0.000 0.000 0.298 68 G C 0.920 175.836 174.900 0.027 0.000 1.195 68 G CA 0.589 45.704 45.100 0.024 0.000 0.989 68 G HN 0.631 nan 8.290 nan 0.000 0.551 69 T N -0.766 113.799 114.554 0.019 0.000 3.163 69 T HA 0.473 4.823 4.350 0.000 0.000 0.252 69 T C 0.654 175.362 174.700 0.012 0.000 1.056 69 T CA 0.872 62.979 62.100 0.012 0.000 0.947 69 T CB 0.193 69.063 68.868 0.003 0.000 1.016 69 T HN 0.514 nan 8.240 nan 0.000 0.554 70 K N 1.288 121.703 120.400 0.024 0.000 2.110 70 K HA 0.578 4.898 4.320 0.000 0.000 0.263 70 K C -1.045 175.586 176.600 0.050 0.000 0.975 70 K CA -0.936 55.369 56.287 0.030 0.000 0.895 70 K CB 2.204 34.724 32.500 0.032 0.000 1.060 70 K HN 0.169 nan 8.250 nan 0.000 0.448 71 L N 2.999 124.255 121.223 0.055 0.000 2.349 71 L HA 0.421 4.761 4.340 0.000 0.000 0.278 71 L C -1.313 175.622 176.870 0.108 0.000 0.996 71 L CA -0.616 54.279 54.840 0.091 0.000 0.825 71 L CB 1.114 43.204 42.059 0.052 0.000 1.243 71 L HN 0.421 nan 8.230 nan 0.000 0.412 72 I N 6.172 126.822 120.570 0.135 0.000 2.330 72 I HA 0.400 4.570 4.170 0.000 0.000 0.289 72 I C -0.637 175.591 176.117 0.185 0.000 1.001 72 I CA -0.045 61.336 61.300 0.135 0.000 1.193 72 I CB 1.280 39.334 38.000 0.090 0.000 1.345 72 I HN 0.426 nan 8.210 nan 0.000 0.461 73 L N 6.155 127.522 121.223 0.241 0.000 2.313 73 L HA 0.627 4.967 4.340 0.000 0.000 0.283 73 L C 0.289 177.374 176.870 0.358 0.000 1.013 73 L CA -0.576 54.465 54.840 0.335 0.000 0.816 73 L CB 1.795 44.107 42.059 0.421 0.000 1.236 73 L HN 0.614 nan 8.230 nan 0.000 0.419 74 T N -0.298 114.369 114.554 0.188 0.000 2.918 74 T HA 0.934 5.284 4.350 0.000 0.000 0.286 74 T C -0.021 174.436 174.700 -0.405 0.000 1.026 74 T CA -0.221 61.810 62.100 -0.115 0.000 1.031 74 T CB 2.432 71.244 68.868 -0.094 0.000 1.046 74 T HN 0.841 nan 8.240 nan 0.000 0.479 75 G N 1.290 109.403 108.800 -1.145 0.000 2.364 75 G HA2 0.536 4.496 3.960 0.000 0.000 0.286 75 G HA3 0.536 4.496 3.960 0.000 0.000 0.286 75 G C -2.058 172.219 174.900 -1.038 0.000 1.241 75 G CA -1.047 43.405 45.100 -1.080 0.000 0.887 75 G HN 0.838 nan 8.290 nan 0.000 0.484 76 K N -0.478 119.661 120.400 -0.436 0.000 2.469 76 K HA 0.671 4.991 4.320 0.000 0.000 0.254 76 K C -1.161 175.566 176.600 0.212 0.000 0.939 76 K CA -0.692 55.563 56.287 -0.054 0.000 0.812 76 K CB 2.361 34.834 32.500 -0.045 0.000 1.301 76 K HN 0.488 nan 8.250 nan 0.000 0.433 77 S N 2.783 118.612 115.700 0.216 0.000 2.456 77 S HA 0.555 5.025 4.470 0.000 0.000 0.316 77 S C -0.614 174.025 174.600 0.064 0.000 1.089 77 S CA -0.697 57.580 58.200 0.128 0.000 1.101 77 S CB 0.136 63.392 63.200 0.093 0.000 0.995 77 S HN 0.470 nan 8.310 nan 0.000 0.468 78 I N 4.094 124.687 120.570 0.039 0.000 2.465 78 I HA 0.773 4.943 4.170 0.000 0.000 0.291 78 I C 0.524 176.651 176.117 0.017 0.000 1.014 78 I CA -0.666 60.649 61.300 0.025 0.000 1.093 78 I CB 2.050 40.062 38.000 0.020 0.000 1.267 78 I HN 0.817 nan 8.210 nan 0.000 0.431 79 G N 3.101 111.910 108.800 0.014 0.000 2.387 79 G HA2 0.177 4.137 3.960 0.000 0.000 0.294 79 G HA3 0.177 4.137 3.960 0.000 0.000 0.294 79 G C -0.703 174.202 174.900 0.009 0.000 1.509 79 G CA -0.756 44.350 45.100 0.010 0.000 0.806 79 G HN 0.524 nan 8.290 nan 0.000 0.546 80 N N -0.788 117.916 118.700 0.007 0.000 2.721 80 N HA -0.205 4.535 4.740 0.000 0.000 0.249 80 N C 1.538 177.051 175.510 0.006 0.000 1.072 80 N CA 2.682 55.735 53.050 0.006 0.000 0.710 80 N CB -0.982 37.509 38.487 0.005 0.000 0.993 80 N HN 2.436 nan 8.380 nan 0.000 0.547 81 G N -0.974 107.830 108.800 0.007 0.000 2.168 81 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 81 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 81 G C -0.099 174.805 174.900 0.007 0.000 0.997 81 G CA 0.986 46.090 45.100 0.006 0.000 0.708 81 G HN 0.595 nan 8.290 nan 0.000 0.520 82 Q N -1.017 118.788 119.800 0.008 0.000 2.451 82 Q HA 0.692 5.032 4.340 0.000 0.000 0.281 82 Q C -0.973 175.034 176.000 0.013 0.000 1.099 82 Q CA -0.623 55.185 55.803 0.010 0.000 0.806 82 Q CB 2.278 31.022 28.738 0.010 0.000 1.419 82 Q HN 0.165 nan 8.270 nan 0.000 0.427 83 T N 1.542 116.104 114.554 0.013 0.000 2.879 83 T HA 0.594 4.944 4.350 0.000 0.000 0.290 83 T C -0.800 173.912 174.700 0.021 0.000 0.993 83 T CA -0.406 61.703 62.100 0.016 0.000 0.975 83 T CB 0.615 69.487 68.868 0.007 0.000 0.981 83 T HN 0.336 nan 8.240 nan 0.000 0.439 84 I N 2.906 123.499 120.570 0.038 0.000 2.447 84 I HA 0.317 4.487 4.170 0.000 0.000 0.287 84 I C 0.042 176.202 176.117 0.072 0.000 1.023 84 I CA -1.022 60.308 61.300 0.050 0.000 1.083 84 I CB 1.764 39.800 38.000 0.060 0.000 1.245 84 I HN 0.407 nan 8.210 nan 0.000 0.434 85 E N 5.869 126.089 120.200 0.034 0.000 2.383 85 E HA 0.335 4.685 4.350 0.000 0.000 0.264 85 E C -0.880 175.767 176.600 0.078 0.000 1.050 85 E CA 0.055 56.445 56.400 -0.017 0.000 0.896 85 E CB 1.219 30.893 29.700 -0.043 0.000 0.982 85 E HN 0.410 nan 8.360 nan 0.000 0.424 86 F N -1.703 118.247 119.950 -0.000 0.000 2.599 86 F HA 0.658 5.185 4.527 0.000 0.000 0.311 86 F C -1.059 174.760 175.800 0.031 0.000 1.076 86 F CA -1.295 56.711 58.000 0.009 0.000 0.937 86 F CB 1.147 40.145 39.000 -0.002 0.000 1.282 86 F HN -0.004 nan 8.300 nan 0.000 0.460 87 V N 2.417 122.517 119.914 0.308 0.000 2.462 87 V HA 0.346 4.466 4.120 0.000 0.000 0.288 87 V C -1.458 174.806 176.094 0.284 0.000 1.020 87 V CA -0.527 61.912 62.300 0.230 0.000 0.857 87 V CB 1.235 33.120 31.823 0.104 0.000 1.013 87 V HN 0.744 nan 8.190 nan 0.000 0.431 88 D N 2.741 123.357 120.400 0.360 0.000 2.217 88 D HA 0.664 5.304 4.640 0.000 0.000 0.243 88 D C 0.225 176.627 176.300 0.170 0.000 1.054 88 D CA -0.018 54.118 54.000 0.227 0.000 0.838 88 D CB 2.320 43.246 40.800 0.210 0.000 1.162 88 D HN 0.461 nan 8.370 nan 0.000 0.472 92 I N 2.793 123.340 120.570 -0.038 0.000 2.322 92 I HA 0.065 4.235 4.170 0.000 0.000 0.292 92 I C 1.641 177.723 176.117 -0.057 0.000 1.060 92 I CA -0.175 61.085 61.300 -0.066 0.000 1.309 92 I CB 0.793 38.751 38.000 -0.069 0.000 1.415 92 I HN 0.065 nan 8.210 nan 0.000 0.492 93 K N 5.508 125.868 120.400 -0.066 0.000 2.284 93 K HA 0.158 4.478 4.320 0.000 0.000 0.198 93 K C 0.620 177.190 176.600 -0.051 0.000 1.048 93 K CA 0.516 56.772 56.287 -0.051 0.000 0.987 93 K CB 0.301 32.771 32.500 -0.051 0.000 0.800 93 K HN 0.554 nan 8.250 nan 0.000 0.486 94 R N 0.174 120.632 120.500 -0.070 0.000 2.594 94 R HA 0.321 4.661 4.340 0.000 0.000 0.265 94 R C -2.126 174.117 176.300 -0.094 0.000 1.070 94 R CA -0.626 55.438 56.100 -0.061 0.000 0.909 94 R CB 1.101 31.374 30.300 -0.045 0.000 1.243 94 R HN -0.044 nan 8.270 nan 0.000 0.455 95 L N 3.422 124.607 121.223 -0.064 0.000 2.611 95 L HA 0.504 4.844 4.340 0.000 0.000 0.263 95 L C -1.310 175.568 176.870 0.014 0.000 0.969 95 L CA 0.184 54.980 54.840 -0.073 0.000 0.894 95 L CB 1.937 43.942 42.059 -0.090 0.000 1.229 95 L HN 0.918 nan 8.230 nan 0.000 0.416 96 T N 0.799 115.398 114.554 0.075 0.000 2.724 96 T HA 0.759 5.109 4.350 0.000 0.000 0.274 96 T C 1.052 175.855 174.700 0.171 0.000 0.984 96 T CA -0.162 61.997 62.100 0.099 0.000 1.024 96 T CB 1.173 70.087 68.868 0.077 0.000 1.320 96 T HN 0.597 nan 8.240 nan 0.000 0.555 97 A N 0.107 122.995 122.820 0.113 0.000 1.972 97 A HA -0.003 4.317 4.320 0.000 0.000 0.219 97 A C 1.630 179.270 177.584 0.093 0.000 1.169 97 A CA 1.752 53.842 52.037 0.089 0.000 0.635 97 A CB -0.813 18.210 19.000 0.040 0.000 0.810 97 A HN 0.837 nan 8.150 nan 0.000 0.446 98 D N -1.539 118.939 120.400 0.130 0.000 2.449 98 D HA 0.190 4.830 4.640 0.000 0.000 0.210 98 D C -0.225 176.241 176.300 0.277 0.000 1.094 98 D CA 0.426 54.498 54.000 0.121 0.000 0.846 98 D CB 0.619 41.462 40.800 0.072 0.000 1.003 98 D HN 0.272 nan 8.370 nan 0.000 0.504 99 S N 0.408 116.327 115.700 0.364 0.000 2.549 99 S HA 0.609 5.079 4.470 0.000 0.000 0.280 99 S C -1.296 173.358 174.600 0.090 0.000 1.109 99 S CA -0.689 57.702 58.200 0.318 0.000 0.905 99 S CB 2.698 65.976 63.200 0.130 0.000 1.081 99 S HN 0.066 nan 8.310 nan 0.000 0.477 100 L N 2.620 123.765 121.223 -0.131 0.000 2.482 100 L HA 0.685 5.025 4.340 0.000 0.000 0.269 100 L C -1.725 175.012 176.870 -0.221 0.000 0.967 100 L CA -0.367 54.188 54.840 -0.474 0.000 0.851 100 L CB 1.456 42.733 42.059 -1.303 0.000 1.242 100 L HN 0.495 nan 8.230 nan 0.000 0.404 101 V N 6.293 126.099 119.914 -0.180 0.000 2.417 101 V HA 0.562 4.682 4.120 0.000 0.000 0.291 101 V C -0.192 175.817 176.094 -0.143 0.000 1.024 101 V CA -0.466 61.748 62.300 -0.143 0.000 0.861 101 V CB 1.606 33.371 31.823 -0.097 0.000 0.985 101 V HN 0.617 nan 8.190 nan 0.000 0.436 102 L N 3.989 125.124 121.223 -0.147 0.000 2.365 102 L HA 0.658 4.998 4.340 0.000 0.000 0.273 102 L C -0.837 175.979 176.870 -0.090 0.000 1.000 102 L CA -0.490 54.284 54.840 -0.110 0.000 0.819 102 L CB 2.231 44.232 42.059 -0.097 0.000 1.284 102 L HN 0.527 nan 8.230 nan 0.000 0.418 103 D N 2.437 122.801 120.400 -0.060 0.000 2.391 103 D HA 0.225 4.865 4.640 0.000 0.000 0.245 103 D C -1.282 175.000 176.300 -0.030 0.000 1.069 103 D CA -0.301 53.671 54.000 -0.047 0.000 0.831 103 D CB 1.729 42.506 40.800 -0.039 0.000 1.204 103 D HN 0.354 nan 8.370 nan 0.000 0.503 104 N N 3.739 122.422 118.700 -0.028 0.000 2.623 104 N HA 0.177 4.917 4.740 0.000 0.000 0.256 104 N C -0.025 175.474 175.510 -0.017 0.000 1.045 104 N CA -0.050 52.992 53.050 -0.015 0.000 0.863 104 N CB 0.677 39.156 38.487 -0.013 0.000 1.182 104 N HN 0.591 nan 8.380 nan 0.000 0.523 105 Q N 0.079 119.872 119.800 -0.012 0.000 1.918 105 Q HA -0.238 4.102 4.340 0.000 0.000 0.390 105 Q C 0.491 176.481 176.000 -0.017 0.000 0.761 105 Q CA 1.993 57.788 55.803 -0.012 0.000 0.885 105 Q CB -1.492 27.239 28.738 -0.010 0.000 3.219 105 Q HN 0.627 nan 8.270 nan 0.000 0.778 109 I N 3.022 123.484 120.570 -0.180 0.000 2.498 109 I HA 0.501 4.671 4.170 0.000 0.000 0.290 109 I C -1.416 174.476 176.117 -0.376 0.000 1.032 109 I CA -0.411 60.702 61.300 -0.313 0.000 1.073 109 I CB 1.356 39.123 38.000 -0.390 0.000 1.251 109 I HN 0.526 nan 8.210 nan 0.000 0.426 110 R N 6.592 126.872 120.500 -0.365 0.000 2.360 110 R HA 0.514 4.854 4.340 0.000 0.000 0.318 110 R C -1.661 174.511 176.300 -0.213 0.000 0.950 110 R CA -0.618 55.341 56.100 -0.234 0.000 0.837 110 R CB 1.365 31.599 30.300 -0.109 0.000 1.165 110 R HN 0.451 nan 8.270 nan 0.000 0.458 111 Y N 0.573 120.885 120.300 0.019 0.000 2.487 111 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 111 Y C 0.203 176.249 175.900 0.242 0.000 1.076 111 Y CA -1.082 57.096 58.100 0.130 0.000 1.115 111 Y CB 2.149 40.713 38.460 0.174 0.000 1.235 111 Y HN 0.613 nan 8.280 nan 0.000 0.468 112 A N 2.294 125.377 122.820 0.438 0.000 2.337 112 A HA 0.671 4.991 4.320 0.000 0.000 0.329 112 A C -0.903 176.797 177.584 0.193 0.000 1.146 112 A CA -0.986 51.230 52.037 0.299 0.000 0.800 112 A CB 0.960 20.048 19.000 0.146 0.000 1.220 112 A HN 0.608 nan 8.150 nan 0.000 0.472 113 K N 1.827 122.215 120.400 -0.021 0.000 2.312 113 K HA 0.211 4.531 4.320 0.000 0.000 0.287 113 K C -0.105 176.305 176.600 -0.316 0.000 1.062 113 K CA 0.315 56.280 56.287 -0.537 0.000 0.934 113 K CB 0.257 32.359 32.500 -0.664 0.000 1.027 113 K HN 0.710 nan 8.250 nan 0.000 0.478 114 Q N 2.579 122.180 119.800 -0.332 0.000 2.313 114 Q HA 0.162 4.502 4.340 0.000 0.000 0.266 114 Q C 0.141 176.016 176.000 -0.209 0.000 0.989 114 Q CA 0.083 55.762 55.803 -0.207 0.000 0.890 114 Q CB 0.845 29.478 28.738 -0.175 0.000 1.200 114 Q HN 0.676 nan 8.270 nan 0.000 0.396 115 K N 0.000 120.317 120.400 -0.139 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 115 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543