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 3ous_1_A DATA FIRST_RESID 18 DATA SEQUENCE VPATRILLLV LAVIIYGTAG FHFIEGESWT VSLYWTFVTI AAVGYGDYSP DATA SEQUENCE HTPLGMYFTC TLIVLGIGTF AVAVERLLEF LI 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.101 176.094 0.012 0.000 1.182 18 V CA 0.000 62.302 62.300 0.004 0.000 1.235 18 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 19 P HA 0.261 nan 4.420 nan 0.000 0.264 19 P C 0.909 178.210 177.300 0.002 0.000 1.183 19 P CA 0.521 63.635 63.100 0.024 0.000 0.763 19 P CB 0.907 32.616 31.700 0.016 0.000 0.807 20 A N 3.038 125.865 122.820 0.012 0.000 1.908 20 A HA -0.190 4.147 4.320 0.029 0.000 0.218 20 A C 2.049 179.545 177.584 -0.146 0.000 1.181 20 A CA 2.284 54.260 52.037 -0.100 0.000 0.627 20 A CB -1.513 17.332 19.000 -0.259 0.000 0.818 20 A HN 0.581 nan 8.150 nan 0.000 0.445 21 T N -1.018 113.475 114.554 -0.102 0.000 2.788 21 T HA -0.125 4.243 4.350 0.029 0.000 0.268 21 T C 2.030 176.694 174.700 -0.060 0.000 1.044 21 T CA 1.383 63.431 62.100 -0.088 0.000 1.139 21 T CB -0.203 68.636 68.868 -0.048 0.000 0.867 21 T HN 0.566 nan 8.240 nan 0.000 0.454 22 R N 0.543 121.018 120.500 -0.042 0.000 2.075 22 R HA -0.041 4.317 4.340 0.029 0.000 0.232 22 R C 2.175 178.451 176.300 -0.040 0.000 1.126 22 R CA 1.061 57.142 56.100 -0.031 0.000 0.963 22 R CB -0.239 30.049 30.300 -0.020 0.000 0.858 22 R HN 0.256 nan 8.270 nan 0.000 0.435 23 I N 1.409 121.948 120.570 -0.053 0.000 2.286 23 I HA -0.261 3.926 4.170 0.029 0.000 0.248 23 I C 2.363 178.439 176.117 -0.069 0.000 1.115 23 I CA 0.847 62.110 61.300 -0.061 0.000 1.392 23 I CB -1.165 36.790 38.000 -0.074 0.000 1.065 23 I HN 0.282 nan 8.210 nan 0.000 0.418 24 L N 1.006 122.179 121.223 -0.084 0.000 2.012 24 L HA -0.171 4.187 4.340 0.029 0.000 0.210 24 L C 2.408 179.253 176.870 -0.040 0.000 1.073 24 L CA 1.828 56.623 54.840 -0.076 0.000 0.748 24 L CB -0.750 41.252 42.059 -0.095 0.000 0.891 24 L HN 0.106 nan 8.230 nan 0.000 0.431 25 L N -1.232 119.970 121.223 -0.034 0.000 2.046 25 L HA -0.247 4.110 4.340 0.029 0.000 0.208 25 L C 2.582 179.446 176.870 -0.011 0.000 1.077 25 L CA 1.351 56.182 54.840 -0.016 0.000 0.747 25 L CB -0.640 41.411 42.059 -0.014 0.000 0.896 25 L HN 0.341 nan 8.230 nan 0.000 0.432 26 L N -1.015 120.196 121.223 -0.020 0.000 2.046 26 L HA -0.204 4.154 4.340 0.029 0.000 0.208 26 L C 2.577 179.438 176.870 -0.015 0.000 1.077 26 L CA 0.869 55.697 54.840 -0.020 0.000 0.747 26 L CB -0.510 41.532 42.059 -0.028 0.000 0.896 26 L HN 0.081 nan 8.230 nan 0.000 0.432 27 V N 0.050 119.954 119.914 -0.017 0.000 2.548 27 V HA -0.196 3.941 4.120 0.029 0.000 0.249 27 V C 2.283 178.375 176.094 -0.004 0.000 1.055 27 V CA 1.327 63.624 62.300 -0.006 0.000 1.065 27 V CB 0.029 31.850 31.823 -0.004 0.000 0.681 27 V HN 0.303 nan 8.190 nan 0.000 0.462 28 L N 0.041 121.268 121.223 0.006 0.000 2.083 28 L HA -0.101 4.256 4.340 0.029 0.000 0.209 28 L C 2.751 179.644 176.870 0.039 0.000 1.083 28 L CA 1.559 56.413 54.840 0.023 0.000 0.752 28 L CB -0.843 41.233 42.059 0.028 0.000 0.899 28 L HN 0.418 nan 8.230 nan 0.000 0.433 29 A N -0.372 122.469 122.820 0.035 0.000 1.930 29 A HA -0.129 4.209 4.320 0.029 0.000 0.217 29 A C 2.328 179.966 177.584 0.091 0.000 1.175 29 A CA 1.562 53.634 52.037 0.059 0.000 0.627 29 A CB -0.703 18.316 19.000 0.031 0.000 0.815 29 A HN 0.192 nan 8.150 nan 0.000 0.443 30 V N 0.169 120.115 119.914 0.052 0.000 2.358 30 V HA -0.242 3.895 4.120 0.029 0.000 0.246 30 V C 2.388 178.541 176.094 0.098 0.000 1.047 30 V CA 1.911 64.256 62.300 0.074 0.000 1.035 30 V CB -0.615 31.208 31.823 0.000 0.000 0.658 30 V HN 0.573 nan 8.190 nan 0.000 0.452 31 I N -0.430 120.146 120.570 0.009 0.000 2.286 31 I HA -0.244 3.943 4.170 0.029 0.000 0.248 31 I C 2.231 178.410 176.117 0.103 0.000 1.115 31 I CA 1.690 62.966 61.300 -0.040 0.000 1.392 31 I CB -0.250 37.672 38.000 -0.131 0.000 1.065 31 I HN 0.250 nan 8.210 nan 0.000 0.418 32 I N -0.384 120.275 120.570 0.148 0.000 2.202 32 I HA -0.324 3.864 4.170 0.029 0.000 0.242 32 I C 2.637 178.924 176.117 0.283 0.000 1.091 32 I CA 1.433 62.855 61.300 0.203 0.000 1.368 32 I CB -0.502 37.601 38.000 0.173 0.000 1.058 32 I HN 0.204 nan 8.210 nan 0.000 0.410 33 Y N 1.900 122.307 120.300 0.178 0.000 2.128 33 Y HA -0.218 4.345 4.550 0.022 0.000 0.284 33 Y C 2.388 178.522 175.900 0.390 0.000 1.154 33 Y CA 1.728 59.975 58.100 0.246 0.000 1.149 33 Y CB -0.903 37.667 38.460 0.183 0.000 0.976 33 Y HN 0.075 nan 8.280 nan 0.000 0.505 34 G N -1.254 107.711 108.800 0.276 0.000 2.402 34 G HA2 -0.225 3.753 3.960 0.029 0.000 0.216 34 G HA3 -0.225 3.753 3.960 0.029 0.000 0.216 34 G C 1.632 176.803 174.900 0.451 0.000 1.162 34 G CA 1.400 46.713 45.100 0.355 0.000 0.777 34 G HN 0.442 nan 8.290 nan 0.000 0.539 35 T N 1.710 116.456 114.554 0.320 0.000 2.708 35 T HA 0.019 4.387 4.350 0.029 0.000 0.266 35 T C 2.828 177.684 174.700 0.260 0.000 1.037 35 T CA 1.576 63.874 62.100 0.329 0.000 1.146 35 T CB -0.403 68.662 68.868 0.328 0.000 0.865 35 T HN 0.355 nan 8.240 nan 0.000 0.435 36 A N 1.401 124.394 122.820 0.289 0.000 1.902 36 A HA 0.143 4.480 4.320 0.029 0.000 0.217 36 A C 2.621 180.255 177.584 0.082 0.000 1.181 36 A CA 1.841 54.040 52.037 0.269 0.000 0.623 36 A CB -1.385 17.890 19.000 0.459 0.000 0.818 36 A HN 0.507 nan 8.150 nan 0.000 0.443 37 G N -1.288 107.456 108.800 -0.094 0.000 2.433 37 G HA2 -0.230 3.748 3.960 0.029 0.000 0.216 37 G HA3 -0.230 3.748 3.960 0.029 0.000 0.216 37 G C 1.458 175.970 174.900 -0.646 0.000 1.186 37 G CA 1.166 45.848 45.100 -0.698 0.000 0.779 37 G HN 0.419 nan 8.290 nan 0.000 0.543 38 F N 1.092 120.809 119.950 -0.388 0.000 2.134 38 F HA -0.041 4.502 4.527 0.026 0.000 0.299 38 F C 2.453 178.010 175.800 -0.404 0.000 1.097 38 F CA 1.747 59.527 58.000 -0.367 0.000 1.264 38 F CB -0.521 38.294 39.000 -0.309 0.000 1.001 38 F HN 0.345 nan 8.300 nan 0.000 0.479 39 H N -0.779 118.027 119.070 -0.441 0.000 2.290 39 H HA -0.209 4.363 4.556 0.027 0.000 0.298 39 H C 2.009 176.872 175.328 -0.774 0.000 1.087 39 H CA 2.683 58.250 56.048 -0.803 0.000 1.291 39 H CB -0.702 28.202 29.762 -1.429 0.000 1.369 39 H HN 0.217 nan 8.280 nan 0.000 0.492 40 F N -0.357 119.264 119.950 -0.549 0.000 2.234 40 F HA 0.030 4.577 4.527 0.034 0.000 0.296 40 F C 2.464 178.001 175.800 -0.440 0.000 1.089 40 F CA 0.849 58.557 58.000 -0.486 0.000 1.343 40 F CB -0.278 38.559 39.000 -0.272 0.000 1.040 40 F HN 0.190 nan 8.300 nan 0.000 0.498 41 I N -0.618 119.771 120.570 -0.300 0.000 2.277 41 I HA -0.122 4.066 4.170 0.029 0.000 0.243 41 I C 1.944 177.836 176.117 -0.375 0.000 1.094 41 I CA 1.060 62.174 61.300 -0.310 0.000 1.393 41 I CB -0.251 37.537 38.000 -0.354 0.000 1.078 41 I HN -0.018 nan 8.210 nan 0.000 0.417 42 E N 0.513 120.353 120.200 -0.599 0.000 2.447 42 E HA 0.092 4.459 4.350 0.029 0.000 0.195 42 E C 1.472 177.729 176.600 -0.572 0.000 1.028 42 E CA 0.691 56.688 56.400 -0.672 0.000 0.876 42 E CB 0.463 29.410 29.700 -1.256 0.000 0.885 42 E HN 0.506 nan 8.360 nan 0.000 0.500 43 G N 1.999 110.441 108.800 -0.597 0.000 2.143 43 G HA2 -0.235 3.743 3.960 0.029 0.000 0.248 43 G HA3 -0.235 3.743 3.960 0.029 0.000 0.248 43 G C 0.152 174.781 174.900 -0.452 0.000 0.991 43 G CA 0.258 45.045 45.100 -0.521 0.000 0.689 43 G HN 0.128 nan 8.290 nan 0.000 0.522 44 E N 0.778 120.692 120.200 -0.477 0.000 2.345 44 E HA 0.482 4.850 4.350 0.029 0.000 0.259 44 E C 1.195 177.701 176.600 -0.156 0.000 1.117 44 E CA 0.286 56.532 56.400 -0.257 0.000 0.913 44 E CB 1.160 30.747 29.700 -0.188 0.000 1.057 44 E HN 0.622 nan 8.360 nan 0.000 0.432 45 S N 0.152 115.808 115.700 -0.073 0.000 2.580 45 S HA -0.019 4.468 4.470 0.029 0.000 0.266 45 S C 0.910 175.474 174.600 -0.060 0.000 1.354 45 S CA -0.347 57.834 58.200 -0.031 0.000 1.008 45 S CB 0.347 63.558 63.200 0.019 0.000 0.898 45 S HN 0.610 nan 8.310 nan 0.000 0.555 46 W N 1.022 122.267 121.300 -0.092 0.000 2.338 46 W HA -0.056 4.617 4.660 0.021 0.000 0.304 46 W C 2.943 179.453 176.519 -0.016 0.000 1.212 46 W CA 1.484 58.732 57.345 -0.162 0.000 1.264 46 W CB -1.194 28.118 29.460 -0.246 0.000 1.142 46 W HN 0.712 nan 8.180 nan 0.000 0.512 47 T N 0.196 114.878 114.554 0.214 0.000 2.708 47 T HA -0.198 4.170 4.350 0.029 0.000 0.266 47 T C 1.844 176.634 174.700 0.149 0.000 1.037 47 T CA 1.781 63.974 62.100 0.155 0.000 1.146 47 T CB -0.793 68.129 68.868 0.089 0.000 0.865 47 T HN -0.113 nan 8.240 nan 0.000 0.435 48 V N 1.470 121.428 119.914 0.075 0.000 2.407 48 V HA -0.159 3.979 4.120 0.029 0.000 0.248 48 V C 2.678 178.865 176.094 0.155 0.000 1.055 48 V CA 1.736 64.042 62.300 0.011 0.000 1.049 48 V CB -0.688 30.980 31.823 -0.258 0.000 0.662 48 V HN 0.440 nan 8.190 nan 0.000 0.455 49 S N -0.055 115.766 115.700 0.202 0.000 2.383 49 S HA -0.147 4.341 4.470 0.029 0.000 0.227 49 S C 1.845 176.648 174.600 0.339 0.000 1.026 49 S CA 1.531 59.932 58.200 0.335 0.000 0.981 49 S CB -0.331 63.020 63.200 0.252 0.000 0.818 49 S HN 0.456 nan 8.310 nan 0.000 0.472 50 L N 0.921 122.334 121.223 0.317 0.000 2.027 50 L HA -0.048 4.309 4.340 0.029 0.000 0.206 50 L C 2.062 179.172 176.870 0.400 0.000 1.074 50 L CA 1.745 56.793 54.840 0.345 0.000 0.745 50 L CB -1.003 41.255 42.059 0.332 0.000 0.898 50 L HN 0.377 nan 8.230 nan 0.000 0.433 51 Y N -1.064 119.367 120.300 0.219 0.000 2.128 51 Y HA -0.321 4.247 4.550 0.029 0.000 0.284 51 Y C 2.322 178.329 175.900 0.179 0.000 1.154 51 Y CA 2.042 60.252 58.100 0.183 0.000 1.149 51 Y CB -1.105 37.426 38.460 0.118 0.000 0.976 51 Y HN 0.428 nan 8.280 nan 0.000 0.505 52 W N 1.324 122.475 121.300 -0.249 0.000 2.363 52 W HA -0.174 4.500 4.660 0.024 0.000 0.296 52 W C 2.180 178.462 176.519 -0.395 0.000 1.212 52 W CA 2.836 59.899 57.345 -0.469 0.000 1.260 52 W CB -0.609 28.453 29.460 -0.663 0.000 1.131 52 W HN 0.025 nan 8.180 nan 0.000 0.530 53 T N 0.864 115.281 114.554 -0.228 0.000 2.746 53 T HA -0.230 4.138 4.350 0.029 0.000 0.267 53 T C 1.531 175.899 174.700 -0.553 0.000 1.039 53 T CA 1.867 63.694 62.100 -0.454 0.000 1.142 53 T CB -0.706 68.100 68.868 -0.103 0.000 0.866 53 T HN 0.082 nan 8.240 nan 0.000 0.444 54 F N 0.910 120.625 119.950 -0.392 0.000 2.102 54 F HA -0.082 4.464 4.527 0.033 0.000 0.298 54 F C 2.518 177.962 175.800 -0.595 0.000 1.105 54 F CA 0.697 58.434 58.000 -0.439 0.000 1.239 54 F CB -0.712 38.153 39.000 -0.225 0.000 0.991 54 F HN -0.075 nan 8.300 nan 0.000 0.474 55 V N -0.691 118.977 119.914 -0.410 0.000 2.469 55 V HA -0.309 3.829 4.120 0.029 0.000 0.251 55 V C 2.118 177.830 176.094 -0.637 0.000 1.064 55 V CA 2.379 64.352 62.300 -0.545 0.000 1.066 55 V CB -0.931 30.517 31.823 -0.625 0.000 0.667 55 V HN 0.411 nan 8.190 nan 0.000 0.461 56 T N 0.778 114.836 114.554 -0.827 0.000 2.852 56 T HA 0.013 4.380 4.350 0.029 0.000 0.256 56 T C 1.802 176.123 174.700 -0.631 0.000 1.038 56 T CA 1.594 63.197 62.100 -0.828 0.000 1.141 56 T CB -0.180 67.907 68.868 -1.302 0.000 0.869 56 T HN 0.648 nan 8.240 nan 0.000 0.439 57 I N -0.005 120.162 120.570 -0.670 0.000 2.830 57 I HA 0.210 4.397 4.170 0.029 0.000 0.263 57 I C 2.248 177.979 176.117 -0.643 0.000 1.230 57 I CA 0.826 61.782 61.300 -0.573 0.000 1.480 57 I CB -0.380 37.291 38.000 -0.549 0.000 1.095 57 I HN 0.079 nan 8.210 nan 0.000 0.455 58 A N 1.316 123.651 122.820 -0.808 0.000 2.251 58 A HA 0.590 4.928 4.320 0.029 0.000 0.209 58 A C 1.657 179.071 177.584 -0.283 0.000 1.187 58 A CA 0.434 52.099 52.037 -0.619 0.000 0.823 58 A CB -0.518 18.130 19.000 -0.587 0.000 0.846 58 A HN 1.030 nan 8.150 nan 0.000 0.486 59 A N -1.532 121.089 122.820 -0.331 0.000 2.791 59 A HA -0.146 4.191 4.320 0.029 0.000 0.292 59 A C 1.160 178.592 177.584 -0.253 0.000 1.487 59 A CA 0.941 52.825 52.037 -0.254 0.000 0.760 59 A CB -2.354 16.552 19.000 -0.157 0.000 1.031 59 A HN 0.833 nan 8.150 nan 0.000 0.503 60 V N -0.453 119.253 119.914 -0.347 0.000 2.500 60 V HA 0.309 4.447 4.120 0.029 0.000 0.243 60 V C 2.213 178.047 176.094 -0.432 0.000 1.039 60 V CA 1.595 63.654 62.300 -0.402 0.000 1.053 60 V CB -0.705 30.786 31.823 -0.553 0.000 0.695 60 V HN 2.357 nan 8.190 nan 0.000 0.463 61 G N -0.019 108.521 108.800 -0.434 0.000 2.393 61 G HA2 -0.329 3.648 3.960 0.029 0.000 0.299 61 G HA3 -0.329 3.648 3.960 0.029 0.000 0.299 61 G C 0.267 175.076 174.900 -0.153 0.000 0.990 61 G CA 0.824 45.751 45.100 -0.288 0.000 1.118 61 G HN 0.472 nan 8.290 nan 0.000 0.513 62 Y N -0.436 119.836 120.300 -0.047 0.000 2.241 62 Y HA 0.056 4.623 4.550 0.029 0.000 0.286 62 Y C 2.750 178.671 175.900 0.035 0.000 1.166 62 Y CA 1.662 59.770 58.100 0.014 0.000 1.203 62 Y CB -0.372 38.127 38.460 0.066 0.000 0.977 62 Y HN 1.302 nan 8.280 nan 0.000 0.529 63 G N -0.117 108.806 108.800 0.206 0.000 2.179 63 G HA2 -0.358 3.619 3.960 0.029 0.000 0.260 63 G HA3 -0.358 3.619 3.960 0.029 0.000 0.260 63 G C 0.814 175.796 174.900 0.138 0.000 0.977 63 G CA 0.634 45.830 45.100 0.161 0.000 0.641 63 G HN 0.499 nan 8.290 nan 0.000 0.533 64 D N -0.673 119.817 120.400 0.150 0.000 2.219 64 D HA 0.054 4.712 4.640 0.029 0.000 0.205 64 D C 0.599 176.697 176.300 -0.338 0.000 0.970 64 D CA 1.143 55.099 54.000 -0.072 0.000 0.851 64 D CB -0.143 40.636 40.800 -0.036 0.000 0.943 64 D HN 0.494 nan 8.370 nan 0.000 0.488 65 Y N -0.302 120.182 120.300 0.307 0.000 2.442 65 Y HA 0.501 5.069 4.550 0.030 0.000 0.344 65 Y C 0.096 176.170 175.900 0.289 0.000 0.976 65 Y CA -0.976 57.314 58.100 0.318 0.000 1.040 65 Y CB 2.521 41.200 38.460 0.365 0.000 1.228 65 Y HN 0.000 nan 8.280 nan 0.000 0.451 66 S N 1.618 117.507 115.700 0.315 0.000 2.595 66 S HA 0.594 5.082 4.470 0.029 0.000 0.270 66 S C -3.449 171.107 174.600 -0.074 0.000 1.145 66 S CA -1.624 56.677 58.200 0.169 0.000 0.825 66 S CB 2.181 65.430 63.200 0.081 0.000 1.107 66 S HN 0.282 nan 8.310 nan 0.000 0.461 67 P HA 0.303 nan 4.420 nan 0.000 0.271 67 P C -0.510 176.589 177.300 -0.336 0.000 1.216 67 P CA -0.094 62.939 63.100 -0.112 0.000 0.771 67 P CB 0.255 32.001 31.700 0.076 0.000 0.864 68 H N 0.108 119.174 119.070 -0.006 0.000 2.784 68 H HA 0.158 4.731 4.556 0.030 0.000 0.273 68 H C 0.647 175.969 175.328 -0.010 0.000 1.112 68 H CA 0.203 56.250 56.048 -0.002 0.000 1.162 68 H CB 0.652 30.401 29.762 -0.023 0.000 1.586 68 H HN 0.474 nan 8.280 nan 0.000 0.548 69 T N -2.889 111.697 114.554 0.053 0.000 2.916 69 T HA 0.283 4.651 4.350 0.029 0.000 0.292 69 T C -2.150 172.583 174.700 0.055 0.000 1.055 69 T CA -2.135 59.988 62.100 0.038 0.000 1.009 69 T CB 3.075 71.942 68.868 -0.001 0.000 1.118 69 T HN -0.299 nan 8.240 nan 0.000 0.497 70 P HA -0.063 nan 4.420 nan 0.000 0.215 70 P C 1.673 179.047 177.300 0.123 0.000 1.153 70 P CA 0.376 63.522 63.100 0.076 0.000 0.853 70 P CB 0.013 31.742 31.700 0.048 0.000 0.788 71 L N -0.357 120.928 121.223 0.103 0.000 2.083 71 L HA -0.010 4.348 4.340 0.029 0.000 0.209 71 L C 2.204 179.211 176.870 0.229 0.000 1.083 71 L CA 2.317 57.253 54.840 0.161 0.000 0.752 71 L CB -1.625 40.481 42.059 0.078 0.000 0.899 71 L HN -0.055 nan 8.230 nan 0.000 0.433 72 G N -0.692 108.191 108.800 0.139 0.000 2.418 72 G HA2 -0.277 3.700 3.960 0.029 0.000 0.217 72 G HA3 -0.277 3.700 3.960 0.029 0.000 0.217 72 G C 1.533 176.587 174.900 0.257 0.000 1.158 72 G CA 1.068 46.274 45.100 0.176 0.000 0.771 72 G HN 0.423 nan 8.290 nan 0.000 0.545 73 M N -0.853 118.859 119.600 0.187 0.000 2.117 73 M HA -0.004 4.494 4.480 0.029 0.000 0.262 73 M C 2.396 178.809 176.300 0.189 0.000 1.065 73 M CA 1.338 56.738 55.300 0.166 0.000 1.114 73 M CB -0.422 32.253 32.600 0.126 0.000 1.361 73 M HN 0.338 nan 8.290 nan 0.000 0.408 74 Y N 0.840 121.219 120.300 0.132 0.000 2.114 74 Y HA -0.310 4.254 4.550 0.023 0.000 0.284 74 Y C 2.181 178.189 175.900 0.179 0.000 1.143 74 Y CA 1.777 59.956 58.100 0.130 0.000 1.135 74 Y CB -0.790 37.744 38.460 0.123 0.000 0.980 74 Y HN 0.192 nan 8.280 nan 0.000 0.499 75 F N 0.928 120.839 119.950 -0.064 0.000 2.095 75 F HA -0.219 4.322 4.527 0.023 0.000 0.298 75 F C 2.186 177.980 175.800 -0.009 0.000 1.104 75 F CA 2.523 60.469 58.000 -0.090 0.000 1.232 75 F CB -1.035 37.995 39.000 0.050 0.000 0.987 75 F HN 0.036 nan 8.300 nan 0.000 0.475 76 T N -0.093 114.384 114.554 -0.129 0.000 2.788 76 T HA -0.219 4.149 4.350 0.029 0.000 0.268 76 T C 2.174 176.757 174.700 -0.194 0.000 1.044 76 T CA 1.622 63.641 62.100 -0.134 0.000 1.139 76 T CB -1.077 67.908 68.868 0.195 0.000 0.867 76 T HN 0.446 nan 8.240 nan 0.000 0.454 77 C N 1.975 121.184 119.300 -0.152 0.000 2.425 77 C HA -0.096 4.382 4.460 0.029 0.000 0.277 77 C C 3.240 178.111 174.990 -0.199 0.000 1.280 77 C CA 1.428 60.361 59.018 -0.142 0.000 1.744 77 C CB -1.492 26.197 27.740 -0.086 0.000 1.989 77 C HN 0.811 nan 8.230 nan 0.000 0.491 78 T N -0.109 114.267 114.554 -0.297 0.000 2.777 78 T HA -0.164 4.203 4.350 0.029 0.000 0.266 78 T C 1.694 176.297 174.700 -0.163 0.000 1.040 78 T CA 1.462 63.425 62.100 -0.227 0.000 1.141 78 T CB -0.523 68.215 68.868 -0.217 0.000 0.868 78 T HN 0.329 nan 8.240 nan 0.000 0.444 79 L N 0.811 121.890 121.223 -0.239 0.000 2.083 79 L HA 0.207 4.565 4.340 0.029 0.000 0.209 79 L C 2.371 179.118 176.870 -0.204 0.000 1.083 79 L CA 1.295 56.017 54.840 -0.197 0.000 0.752 79 L CB -0.683 41.123 42.059 -0.422 0.000 0.899 79 L HN 0.341 nan 8.230 nan 0.000 0.433 80 I N -1.685 118.754 120.570 -0.218 0.000 2.179 80 I HA -0.285 3.903 4.170 0.029 0.000 0.242 80 I C 2.281 178.317 176.117 -0.136 0.000 1.088 80 I CA 1.278 62.467 61.300 -0.186 0.000 1.357 80 I CB -0.298 37.607 38.000 -0.157 0.000 1.051 80 I HN 0.070 nan 8.210 nan 0.000 0.409 81 V N 0.924 120.766 119.914 -0.119 0.000 2.427 81 V HA -0.237 3.901 4.120 0.029 0.000 0.248 81 V C 2.213 178.255 176.094 -0.087 0.000 1.051 81 V CA 1.597 63.843 62.300 -0.090 0.000 1.048 81 V CB -0.376 31.400 31.823 -0.079 0.000 0.666 81 V HN 0.368 nan 8.190 nan 0.000 0.456 82 L N -0.194 120.967 121.223 -0.103 0.000 2.249 82 L HA 0.155 4.513 4.340 0.029 0.000 0.207 82 L C 2.467 179.286 176.870 -0.085 0.000 1.090 82 L CA 1.273 56.052 54.840 -0.101 0.000 0.802 82 L CB -0.758 41.214 42.059 -0.146 0.000 0.947 82 L HN 0.427 nan 8.230 nan 0.000 0.453 83 G N -0.052 108.691 108.800 -0.096 0.000 2.459 83 G HA2 -0.023 3.954 3.960 0.029 0.000 0.213 83 G HA3 -0.023 3.954 3.960 0.029 0.000 0.213 83 G C 1.588 176.449 174.900 -0.064 0.000 1.155 83 G CA 0.008 45.053 45.100 -0.091 0.000 0.811 83 G HN 0.142 nan 8.290 nan 0.000 0.534 84 I N 1.483 122.000 120.570 -0.089 0.000 2.163 84 I HA -0.125 4.062 4.170 0.029 0.000 0.243 84 I C 3.011 179.137 176.117 0.015 0.000 1.085 84 I CA 1.237 62.507 61.300 -0.050 0.000 1.347 84 I CB -0.335 37.616 38.000 -0.083 0.000 1.044 84 I HN 0.247 nan 8.210 nan 0.000 0.408 85 G N -0.025 108.767 108.800 -0.012 0.000 2.402 85 G HA2 -0.186 3.791 3.960 0.029 0.000 0.216 85 G HA3 -0.186 3.791 3.960 0.029 0.000 0.216 85 G C 1.647 176.547 174.900 -0.000 0.000 1.162 85 G CA 1.186 46.281 45.100 -0.008 0.000 0.777 85 G HN 0.276 nan 8.290 nan 0.000 0.539 86 T N 0.755 115.310 114.554 0.001 0.000 2.746 86 T HA -0.117 4.250 4.350 0.029 0.000 0.267 86 T C 1.936 176.648 174.700 0.019 0.000 1.039 86 T CA 1.072 63.170 62.100 -0.002 0.000 1.142 86 T CB -0.284 68.579 68.868 -0.009 0.000 0.866 86 T HN 0.216 nan 8.240 nan 0.000 0.444 87 F N 2.103 121.996 119.950 -0.095 0.000 2.134 87 F HA 0.043 4.586 4.527 0.027 0.000 0.299 87 F C 2.444 178.207 175.800 -0.063 0.000 1.097 87 F CA 0.806 58.750 58.000 -0.093 0.000 1.264 87 F CB -0.677 38.250 39.000 -0.122 0.000 1.001 87 F HN 0.136 nan 8.300 nan 0.000 0.479 88 A N -0.196 122.633 122.820 0.014 0.000 1.883 88 A HA -0.170 4.168 4.320 0.029 0.000 0.217 88 A C 2.297 179.807 177.584 -0.122 0.000 1.186 88 A CA 2.216 54.219 52.037 -0.056 0.000 0.624 88 A CB -1.406 17.596 19.000 0.003 0.000 0.822 88 A HN 0.250 nan 8.150 nan 0.000 0.444 89 V N -0.189 119.669 119.914 -0.093 0.000 2.343 89 V HA -0.224 3.913 4.120 0.029 0.000 0.247 89 V C 3.025 179.042 176.094 -0.129 0.000 1.051 89 V CA 1.867 64.115 62.300 -0.087 0.000 1.036 89 V CB -1.328 30.460 31.823 -0.058 0.000 0.654 89 V HN 0.626 nan 8.190 nan 0.000 0.451 90 A N 0.812 123.519 122.820 -0.189 0.000 1.877 90 A HA -0.158 4.180 4.320 0.029 0.000 0.216 90 A C 2.430 179.849 177.584 -0.274 0.000 1.186 90 A CA 2.310 54.211 52.037 -0.227 0.000 0.620 90 A CB -0.811 18.036 19.000 -0.254 0.000 0.822 90 A HN 0.598 nan 8.150 nan 0.000 0.443 91 V N -0.214 119.456 119.914 -0.408 0.000 2.343 91 V HA -0.313 3.824 4.120 0.029 0.000 0.247 91 V C 2.266 178.266 176.094 -0.158 0.000 1.051 91 V CA 2.401 64.501 62.300 -0.334 0.000 1.036 91 V CB -1.508 30.072 31.823 -0.406 0.000 0.654 91 V HN 0.809 nan 8.190 nan 0.000 0.451 92 E N 0.652 120.778 120.200 -0.122 0.000 2.085 92 E HA -0.266 4.102 4.350 0.029 0.000 0.194 92 E C 2.302 178.895 176.600 -0.010 0.000 0.994 92 E CA 1.419 57.788 56.400 -0.052 0.000 0.801 92 E CB -0.470 29.206 29.700 -0.041 0.000 0.743 92 E HN 0.409 nan 8.360 nan 0.000 0.453 93 R N 0.355 120.842 120.500 -0.021 0.000 2.120 93 R HA -0.071 4.286 4.340 0.029 0.000 0.234 93 R C 2.409 178.761 176.300 0.086 0.000 1.123 93 R CA 0.913 57.040 56.100 0.046 0.000 0.975 93 R CB -0.932 29.352 30.300 -0.026 0.000 0.866 93 R HN 0.329 nan 8.270 nan 0.000 0.446 94 L N 0.933 122.141 121.223 -0.025 0.000 2.141 94 L HA -0.038 4.320 4.340 0.029 0.000 0.209 94 L C 2.049 178.971 176.870 0.087 0.000 1.094 94 L CA 1.346 56.178 54.840 -0.013 0.000 0.763 94 L CB -0.416 41.599 42.059 -0.074 0.000 0.908 94 L HN 0.056 nan 8.230 nan 0.000 0.437 95 L N -0.669 120.586 121.223 0.054 0.000 2.079 95 L HA -0.230 4.127 4.340 0.029 0.000 0.210 95 L C 2.484 179.405 176.870 0.084 0.000 1.081 95 L CA 1.575 56.446 54.840 0.052 0.000 0.752 95 L CB -0.681 41.390 42.059 0.020 0.000 0.896 95 L HN 0.375 nan 8.230 nan 0.000 0.433 96 E N -0.148 120.132 120.200 0.134 0.000 2.051 96 E HA -0.197 4.171 4.350 0.029 0.000 0.192 96 E C 1.989 178.616 176.600 0.045 0.000 0.991 96 E CA 1.244 57.693 56.400 0.081 0.000 0.799 96 E CB -0.161 29.592 29.700 0.088 0.000 0.748 96 E HN 0.381 nan 8.360 nan 0.000 0.449 97 F N 0.284 120.222 119.950 -0.019 0.000 2.699 97 F HA 0.030 4.576 4.527 0.031 0.000 0.298 97 F C 1.792 177.585 175.800 -0.011 0.000 1.154 97 F CA 0.674 58.666 58.000 -0.014 0.000 1.457 97 F CB 0.079 39.071 39.000 -0.014 0.000 1.106 97 F HN -0.038 nan 8.300 nan 0.000 0.585 98 L N -1.292 120.022 121.223 0.151 0.000 2.638 98 L HA 0.290 4.647 4.340 0.029 0.000 0.232 98 L C 0.489 177.384 176.870 0.041 0.000 1.099 98 L CA 0.219 55.108 54.840 0.082 0.000 0.883 98 L CB 0.371 42.471 42.059 0.067 0.000 1.136 98 L HN -0.075 nan 8.230 nan 0.000 0.492 99 I N 0.000 120.587 120.570 0.028 0.000 2.984 99 I HA 0.000 4.188 4.170 0.029 0.000 0.288 99 I CA 0.000 61.303 61.300 0.005 0.000 1.566 99 I CB 0.000 38.004 38.000 0.007 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494