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 1bl8_1_D DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 0.000 177.656 177.584 0.120 0.000 1.274 23 A CA 0.000 52.117 52.037 0.133 0.000 0.836 23 A CB 0.000 19.132 19.000 0.221 0.000 0.831 24 L N -3.189 118.133 121.223 0.165 0.000 1.433 24 L HA 0.216 4.556 4.340 0.000 0.000 0.079 24 L C 1.758 178.716 176.870 0.146 0.000 1.532 24 L CA 1.461 56.377 54.840 0.127 0.000 1.090 24 L CB -0.669 41.463 42.059 0.122 0.000 2.182 24 L HN 1.043 nan 8.230 nan 0.000 0.440 25 H N -0.806 118.343 119.070 0.130 0.000 2.431 25 H HA -0.262 4.294 4.556 0.000 0.000 0.297 25 H C 1.541 177.061 175.328 0.320 0.000 1.115 25 H CA 2.497 58.649 56.048 0.174 0.000 1.277 25 H CB -0.458 29.394 29.762 0.151 0.000 1.372 25 H HN 0.577 nan 8.280 nan 0.000 0.516 26 W N 0.133 120.969 121.300 -0.774 0.000 3.107 26 W HA 0.209 4.869 4.660 0.000 0.000 0.293 26 W C 2.182 178.515 176.519 -0.310 0.000 1.239 26 W CA 0.573 57.508 57.345 -0.684 0.000 1.653 26 W CB 0.415 29.477 29.460 -0.663 0.000 1.068 26 W HN 0.426 nan 8.180 nan 0.000 0.615 27 R N -0.690 119.775 120.500 -0.058 0.000 2.316 27 R HA 0.308 4.648 4.340 0.000 0.000 0.201 27 R C 1.582 177.828 176.300 -0.090 0.000 0.888 27 R CA 0.717 56.762 56.100 -0.092 0.000 1.041 27 R CB -0.798 29.488 30.300 -0.024 0.000 1.115 27 R HN 0.068 nan 8.270 nan 0.000 0.559 28 A N 0.578 123.367 122.820 -0.052 0.000 2.119 28 A HA 0.459 4.779 4.320 0.000 0.000 0.217 28 A C 2.403 179.936 177.584 -0.086 0.000 1.153 28 A CA 1.458 53.468 52.037 -0.045 0.000 0.692 28 A CB -0.348 18.652 19.000 -0.001 0.000 0.799 28 A HN 0.769 nan 8.150 nan 0.000 0.458 29 A N -0.597 122.144 122.820 -0.132 0.000 1.896 29 A HA 0.372 4.692 4.320 0.000 0.000 0.213 29 A C 2.370 179.814 177.584 -0.235 0.000 1.306 29 A CA 1.142 53.069 52.037 -0.183 0.000 0.626 29 A CB -1.481 17.386 19.000 -0.221 0.000 0.994 29 A HN 0.773 nan 8.150 nan 0.000 0.475 30 G N -0.332 108.283 108.800 -0.308 0.000 2.581 30 G HA2 -0.075 3.885 3.960 0.000 0.000 0.223 30 G HA3 -0.075 3.885 3.960 0.000 0.000 0.223 30 G C 1.417 176.191 174.900 -0.210 0.000 1.094 30 G CA 1.814 46.736 45.100 -0.297 0.000 0.736 30 G HN 0.869 nan 8.290 nan 0.000 0.588 31 A N 0.398 123.115 122.820 -0.172 0.000 1.924 31 A HA 0.613 4.934 4.320 0.000 0.000 0.211 31 A C 2.746 180.253 177.584 -0.128 0.000 1.198 31 A CA 1.439 53.397 52.037 -0.131 0.000 0.657 31 A CB -0.588 18.351 19.000 -0.101 0.000 0.852 31 A HN 0.715 nan 8.150 nan 0.000 0.454 32 A N 0.452 123.192 122.820 -0.133 0.000 1.917 32 A HA -0.201 4.119 4.320 0.000 0.000 0.219 32 A C 2.490 179.979 177.584 -0.158 0.000 1.182 32 A CA 2.937 54.896 52.037 -0.130 0.000 0.633 32 A CB -1.655 17.268 19.000 -0.128 0.000 0.819 32 A HN 0.863 nan 8.150 nan 0.000 0.448 33 T N -1.672 112.762 114.554 -0.201 0.000 2.699 33 T HA -0.185 4.165 4.350 0.000 0.000 0.268 33 T C 1.537 176.135 174.700 -0.171 0.000 1.036 33 T CA 1.936 63.897 62.100 -0.232 0.000 1.147 33 T CB -1.181 67.531 68.868 -0.260 0.000 0.862 33 T HN 0.266 nan 8.240 nan 0.000 0.446 34 V N 1.464 121.292 119.914 -0.142 0.000 3.140 34 V HA 0.001 4.121 4.120 0.000 0.000 0.269 34 V C 2.416 178.450 176.094 -0.099 0.000 1.149 34 V CA 1.143 63.376 62.300 -0.111 0.000 1.162 34 V CB -1.157 30.608 31.823 -0.098 0.000 0.756 34 V HN 0.505 nan 8.190 nan 0.000 0.523 35 L N -1.159 120.000 121.223 -0.108 0.000 2.200 35 L HA 0.070 4.410 4.340 0.000 0.000 0.200 35 L C 2.259 179.073 176.870 -0.094 0.000 1.072 35 L CA 0.681 55.466 54.840 -0.091 0.000 0.787 35 L CB -0.463 41.543 42.059 -0.088 0.000 0.957 35 L HN 0.296 nan 8.230 nan 0.000 0.459 36 L N -0.262 120.888 121.223 -0.122 0.000 2.012 36 L HA -0.167 4.173 4.340 0.000 0.000 0.210 36 L C 2.389 179.201 176.870 -0.097 0.000 1.073 36 L CA 1.562 56.328 54.840 -0.123 0.000 0.748 36 L CB -0.381 41.568 42.059 -0.184 0.000 0.891 36 L HN -0.075 nan 8.230 nan 0.000 0.431 37 V N -0.359 119.496 119.914 -0.099 0.000 2.469 37 V HA -0.304 3.816 4.120 0.000 0.000 0.251 37 V C 2.434 178.495 176.094 -0.055 0.000 1.064 37 V CA 1.894 64.152 62.300 -0.070 0.000 1.066 37 V CB -0.373 31.407 31.823 -0.072 0.000 0.667 37 V HN 0.438 nan 8.190 nan 0.000 0.461 38 I N -0.864 119.669 120.570 -0.062 0.000 2.202 38 I HA -0.146 4.024 4.170 0.000 0.000 0.242 38 I C 2.328 178.422 176.117 -0.039 0.000 1.091 38 I CA 1.316 62.583 61.300 -0.055 0.000 1.368 38 I CB -0.714 37.252 38.000 -0.057 0.000 1.058 38 I HN 0.081 nan 8.210 nan 0.000 0.410 39 V N 0.660 120.550 119.914 -0.040 0.000 2.282 39 V HA -0.324 3.796 4.120 0.000 0.000 0.249 39 V C 2.455 178.547 176.094 -0.003 0.000 1.057 39 V CA 1.765 64.050 62.300 -0.026 0.000 1.032 39 V CB -0.716 31.079 31.823 -0.046 0.000 0.645 39 V HN 0.321 nan 8.190 nan 0.000 0.447 40 L N -0.672 120.542 121.223 -0.015 0.000 1.924 40 L HA -0.235 4.105 4.340 0.000 0.000 0.222 40 L C 2.482 179.403 176.870 0.085 0.000 1.081 40 L CA 1.985 56.835 54.840 0.016 0.000 0.780 40 L CB -0.946 41.118 42.059 0.008 0.000 0.891 40 L HN 0.277 nan 8.230 nan 0.000 0.434 41 L N -0.358 120.899 121.223 0.056 0.000 2.151 41 L HA -0.293 4.048 4.340 0.000 0.000 0.215 41 L C 2.786 179.686 176.870 0.049 0.000 1.084 41 L CA 1.467 56.328 54.840 0.035 0.000 0.764 41 L CB -1.074 40.920 42.059 -0.107 0.000 0.891 41 L HN 0.419 nan 8.230 nan 0.000 0.435 42 A N 0.442 123.287 122.820 0.041 0.000 1.854 42 A HA -0.043 4.277 4.320 0.000 0.000 0.214 42 A C 2.453 180.130 177.584 0.155 0.000 1.192 42 A CA 1.567 53.641 52.037 0.061 0.000 0.611 42 A CB -1.111 17.904 19.000 0.025 0.000 0.832 42 A HN 0.410 nan 8.150 nan 0.000 0.442 43 G N -0.817 108.082 108.800 0.165 0.000 2.408 43 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 43 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 43 G C 1.779 176.906 174.900 0.378 0.000 1.150 43 G CA 1.261 46.508 45.100 0.245 0.000 0.776 43 G HN 0.458 nan 8.290 nan 0.000 0.542 44 S N 0.351 116.293 115.700 0.403 0.000 2.378 44 S HA -0.137 4.333 4.470 0.000 0.000 0.221 44 S C 1.567 176.474 174.600 0.511 0.000 1.037 44 S CA 1.108 59.605 58.200 0.494 0.000 1.069 44 S CB -0.463 63.079 63.200 0.570 0.000 1.006 44 S HN 0.410 nan 8.310 nan 0.000 0.423 45 Y N 1.035 121.512 120.300 0.295 0.000 2.550 45 Y HA 0.415 4.966 4.550 0.000 0.000 0.351 45 Y C 1.048 177.150 175.900 0.336 0.000 1.160 45 Y CA -0.397 57.939 58.100 0.393 0.000 1.337 45 Y CB -0.542 37.923 38.460 0.008 0.000 1.196 45 Y HN 0.174 nan 8.280 nan 0.000 0.498 46 L N -2.132 119.321 121.223 0.382 0.000 2.860 46 L HA 0.301 4.641 4.340 0.000 0.000 0.251 46 L C 2.117 179.098 176.870 0.185 0.000 1.041 46 L CA 0.633 55.629 54.840 0.260 0.000 0.985 46 L CB -0.209 41.976 42.059 0.210 0.000 1.656 46 L HN 0.049 nan 8.230 nan 0.000 0.526 47 A N -0.393 122.529 122.820 0.170 0.000 1.929 47 A HA -0.058 4.262 4.320 0.000 0.000 0.216 47 A C 2.003 179.545 177.584 -0.070 0.000 1.176 47 A CA 1.688 53.747 52.037 0.037 0.000 0.628 47 A CB -0.628 18.334 19.000 -0.064 0.000 0.816 47 A HN 0.204 nan 8.150 nan 0.000 0.444 48 V N 0.865 120.731 119.914 -0.080 0.000 2.220 48 V HA -0.273 3.847 4.120 0.000 0.000 0.246 48 V C 2.392 178.374 176.094 -0.186 0.000 1.049 48 V CA 2.159 64.313 62.300 -0.244 0.000 1.003 48 V CB -1.074 30.413 31.823 -0.561 0.000 0.634 48 V HN 0.751 nan 8.190 nan 0.000 0.444 49 L N -0.115 121.060 121.223 -0.080 0.000 2.721 49 L HA 0.145 4.485 4.340 0.000 0.000 0.241 49 L C 1.657 178.535 176.870 0.014 0.000 1.168 49 L CA 1.888 56.724 54.840 -0.006 0.000 0.866 49 L CB -1.181 40.952 42.059 0.122 0.000 0.996 49 L HN 0.160 nan 8.230 nan 0.000 0.451 50 A N -1.142 121.677 122.820 -0.001 0.000 2.192 50 A HA 0.245 4.565 4.320 0.000 0.000 0.208 50 A C 2.079 179.640 177.584 -0.039 0.000 1.220 50 A CA 0.078 52.132 52.037 0.028 0.000 0.900 50 A CB 0.144 19.209 19.000 0.109 0.000 0.937 50 A HN 0.417 nan 8.150 nan 0.000 0.487 51 E N -0.639 119.503 120.200 -0.097 0.000 2.364 51 E HA 0.027 4.377 4.350 0.000 0.000 0.203 51 E C 1.787 178.304 176.600 -0.139 0.000 0.888 51 E CA 0.152 56.472 56.400 -0.133 0.000 0.989 51 E CB -0.029 29.554 29.700 -0.194 0.000 0.985 51 E HN 0.462 nan 8.360 nan 0.000 0.499 52 R N 1.537 121.943 120.500 -0.156 0.000 2.234 52 R HA -0.166 4.174 4.340 0.000 0.000 0.262 52 R C 0.997 177.227 176.300 -0.116 0.000 1.150 52 R CA 1.873 57.878 56.100 -0.158 0.000 0.981 52 R CB -0.337 29.860 30.300 -0.171 0.000 0.899 52 R HN 0.091 nan 8.270 nan 0.000 0.458 53 G N -1.342 107.400 108.800 -0.096 0.000 3.565 53 G HA2 0.683 4.643 3.960 0.000 0.000 0.346 53 G HA3 0.683 4.643 3.960 0.000 0.000 0.346 53 G C -1.340 173.513 174.900 -0.078 0.000 1.363 53 G CA 0.138 45.191 45.100 -0.079 0.000 1.134 53 G HN 0.514 nan 8.290 nan 0.000 0.471 54 A N 2.669 125.439 122.820 -0.083 0.000 2.489 54 A HA 0.720 5.040 4.320 0.000 0.000 0.293 54 A C -2.501 175.033 177.584 -0.083 0.000 1.004 54 A CA -0.761 51.228 52.037 -0.079 0.000 0.626 54 A CB 0.142 19.092 19.000 -0.083 0.000 1.345 54 A HN 0.137 nan 8.150 nan 0.000 0.447 55 P HA 0.114 nan 4.420 nan 0.000 0.240 55 P C 0.749 177.991 177.300 -0.097 0.000 1.186 55 P CA 1.462 64.519 63.100 -0.072 0.000 0.755 55 P CB -0.278 31.389 31.700 -0.055 0.000 0.870 56 G N -0.268 108.458 108.800 -0.123 0.000 2.537 56 G HA2 0.492 4.452 3.960 0.000 0.000 0.273 56 G HA3 0.492 4.452 3.960 0.000 0.000 0.273 56 G C 0.262 175.042 174.900 -0.199 0.000 1.189 56 G CA -0.101 44.892 45.100 -0.178 0.000 0.881 56 G HN 0.272 nan 8.290 nan 0.000 0.535 57 A N -0.057 122.595 122.820 -0.281 0.000 2.297 57 A HA 0.141 4.461 4.320 0.000 0.000 0.279 57 A C 1.550 179.013 177.584 -0.201 0.000 1.219 57 A CA 0.526 52.411 52.037 -0.253 0.000 0.827 57 A CB -0.210 18.573 19.000 -0.362 0.000 1.129 57 A HN 0.721 nan 8.150 nan 0.000 0.511 58 Q N -1.237 118.473 119.800 -0.150 0.000 2.576 58 Q HA -0.023 4.318 4.340 0.000 0.000 0.218 58 Q C 0.393 176.302 176.000 -0.152 0.000 0.983 58 Q CA 0.247 55.980 55.803 -0.117 0.000 0.920 58 Q CB -0.609 28.097 28.738 -0.053 0.000 0.973 58 Q HN 0.602 nan 8.270 nan 0.000 0.528 59 L N 1.382 122.468 121.223 -0.228 0.000 2.994 59 L HA -0.027 4.313 4.340 0.000 0.000 0.256 59 L C 1.098 177.812 176.870 -0.260 0.000 1.315 59 L CA -0.105 54.560 54.840 -0.290 0.000 1.143 59 L CB -0.453 41.332 42.059 -0.457 0.000 1.530 59 L HN 0.295 nan 8.230 nan 0.000 0.422 60 I N -5.490 114.947 120.570 -0.221 0.000 4.009 60 I HA 0.322 4.493 4.170 0.000 0.000 0.331 60 I C 0.367 176.322 176.117 -0.269 0.000 1.462 60 I CA -0.200 60.962 61.300 -0.231 0.000 1.117 60 I CB 0.105 38.003 38.000 -0.171 0.000 1.091 60 I HN 0.146 nan 8.210 nan 0.000 0.410 61 T N -0.184 114.211 114.554 -0.266 0.000 2.928 61 T HA 0.534 4.885 4.350 0.000 0.000 0.296 61 T C 0.118 174.662 174.700 -0.260 0.000 1.000 61 T CA -0.180 61.766 62.100 -0.256 0.000 0.989 61 T CB 1.652 70.450 68.868 -0.116 0.000 1.005 61 T HN 0.169 nan 8.240 nan 0.000 0.442 62 Y N 2.270 122.440 120.300 -0.218 0.000 2.128 62 Y HA -0.030 4.520 4.550 0.000 0.000 0.284 62 Y C -0.604 175.137 175.900 -0.265 0.000 1.154 62 Y CA 1.098 58.938 58.100 -0.434 0.000 1.149 62 Y CB -1.767 36.212 38.460 -0.801 0.000 0.976 62 Y HN 0.517 nan 8.280 nan 0.000 0.505 63 P HA -0.062 nan 4.420 nan 0.000 0.236 63 P C 1.355 178.725 177.300 0.117 0.000 1.172 63 P CA 1.973 65.123 63.100 0.083 0.000 0.759 63 P CB -0.164 31.577 31.700 0.068 0.000 0.843 64 R N -0.340 120.216 120.500 0.093 0.000 2.167 64 R HA 0.453 4.793 4.340 0.000 0.000 0.201 64 R C 2.222 178.663 176.300 0.235 0.000 1.024 64 R CA 0.989 57.180 56.100 0.151 0.000 1.053 64 R CB -1.451 28.885 30.300 0.060 0.000 0.987 64 R HN 0.183 nan 8.270 nan 0.000 0.493 65 A N 1.359 124.276 122.820 0.162 0.000 1.940 65 A HA 0.022 4.342 4.320 0.000 0.000 0.219 65 A C 2.342 180.194 177.584 0.447 0.000 1.176 65 A CA 1.349 53.555 52.037 0.280 0.000 0.631 65 A CB -0.484 18.628 19.000 0.187 0.000 0.814 65 A HN 0.434 nan 8.150 nan 0.000 0.446 66 L N -1.445 119.988 121.223 0.350 0.000 1.941 66 L HA -0.269 4.071 4.340 0.000 0.000 0.224 66 L C 2.640 179.710 176.870 0.335 0.000 1.081 66 L CA 2.324 57.367 54.840 0.338 0.000 0.784 66 L CB -0.840 41.409 42.059 0.317 0.000 0.894 66 L HN 0.861 nan 8.230 nan 0.000 0.436 67 W N -0.053 121.363 121.300 0.193 0.000 2.336 67 W HA -0.298 4.362 4.660 0.000 0.000 0.277 67 W C 2.205 178.861 176.519 0.228 0.000 1.211 67 W CA 1.439 58.890 57.345 0.178 0.000 1.187 67 W CB -0.327 29.228 29.460 0.158 0.000 1.132 67 W HN 0.448 nan 8.180 nan 0.000 0.562 68 W N 1.465 122.763 121.300 -0.004 0.000 2.481 68 W HA -0.030 4.630 4.660 0.000 0.000 0.293 68 W C 2.605 179.067 176.519 -0.095 0.000 1.201 68 W CA 2.207 59.491 57.345 -0.101 0.000 1.328 68 W CB -0.824 28.650 29.460 0.024 0.000 1.112 68 W HN -0.322 nan 8.180 nan 0.000 0.546 69 S N 0.704 116.293 115.700 -0.186 0.000 2.359 69 S HA -0.227 4.243 4.470 0.000 0.000 0.224 69 S C 1.836 176.200 174.600 -0.392 0.000 1.035 69 S CA 1.957 59.891 58.200 -0.444 0.000 1.018 69 S CB -0.853 62.312 63.200 -0.058 0.000 0.876 69 S HN 0.150 nan 8.310 nan 0.000 0.448 70 V N 1.812 121.588 119.914 -0.230 0.000 2.233 70 V HA -0.207 3.913 4.120 0.000 0.000 0.247 70 V C 2.945 178.831 176.094 -0.347 0.000 1.050 70 V CA 2.456 64.630 62.300 -0.209 0.000 1.010 70 V CB -1.523 30.243 31.823 -0.095 0.000 0.637 70 V HN 0.719 nan 8.190 nan 0.000 0.444 71 E N -0.152 119.722 120.200 -0.543 0.000 2.058 71 E HA -0.317 4.033 4.350 0.000 0.000 0.194 71 E C 2.143 178.473 176.600 -0.450 0.000 0.997 71 E CA 2.347 58.409 56.400 -0.564 0.000 0.801 71 E CB -1.462 27.853 29.700 -0.643 0.000 0.746 71 E HN 0.700 nan 8.360 nan 0.000 0.450 72 T N 0.252 114.478 114.554 -0.547 0.000 2.674 72 T HA 0.033 4.384 4.350 0.000 0.000 0.265 72 T C 2.401 176.890 174.700 -0.352 0.000 1.039 72 T CA 2.006 63.797 62.100 -0.514 0.000 1.150 72 T CB -0.578 67.744 68.868 -0.909 0.000 0.864 72 T HN 0.636 nan 8.240 nan 0.000 0.427 73 A N 1.323 123.944 122.820 -0.331 0.000 1.940 73 A HA -0.135 4.185 4.320 0.000 0.000 0.219 73 A C 2.465 179.995 177.584 -0.089 0.000 1.176 73 A CA 2.052 53.985 52.037 -0.174 0.000 0.631 73 A CB -1.125 17.797 19.000 -0.130 0.000 0.814 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 T N -0.460 114.008 114.554 -0.143 0.000 3.085 74 T HA 0.102 4.452 4.350 0.000 0.000 0.263 74 T C 0.903 175.477 174.700 -0.211 0.000 1.127 74 T CA 1.300 63.301 62.100 -0.165 0.000 1.103 74 T CB -0.593 68.153 68.868 -0.204 0.000 0.921 74 T HN 1.162 nan 8.240 nan 0.000 0.510 75 T N 0.699 115.124 114.554 -0.214 0.000 3.247 75 T HA -0.173 4.178 4.350 0.000 0.000 0.434 75 T C 0.508 175.073 174.700 -0.225 0.000 0.770 75 T CA 0.510 62.490 62.100 -0.200 0.000 2.236 75 T CB -1.836 66.946 68.868 -0.144 0.000 1.678 75 T HN 0.212 nan 8.240 nan 0.000 0.645 76 V N 2.046 121.785 119.914 -0.291 0.000 3.473 76 V HA 0.490 4.610 4.120 0.000 0.000 0.253 76 V C 2.168 178.055 176.094 -0.345 0.000 1.340 76 V CA 0.386 62.472 62.300 -0.356 0.000 1.103 76 V CB -0.024 31.483 31.823 -0.526 0.000 0.881 76 V HN 1.829 nan 8.190 nan 0.000 0.451 77 G N 0.648 109.276 108.800 -0.287 0.000 2.247 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 77 G C 0.195 175.037 174.900 -0.098 0.000 0.852 77 G CA 0.783 45.791 45.100 -0.154 0.000 1.281 77 G HN 0.349 nan 8.290 nan 0.000 0.378 78 Y N 0.287 120.582 120.300 -0.009 0.000 2.224 78 Y HA 0.117 4.667 4.550 0.000 0.000 0.289 78 Y C 2.762 178.703 175.900 0.067 0.000 1.146 78 Y CA 1.890 60.019 58.100 0.049 0.000 1.182 78 Y CB -0.131 38.399 38.460 0.116 0.000 0.983 78 Y HN 1.374 nan 8.280 nan 0.000 0.524 79 G N -0.501 108.447 108.800 0.246 0.000 2.234 79 G HA2 -0.344 3.616 3.960 0.000 0.000 0.235 79 G HA3 -0.344 3.616 3.960 0.000 0.000 0.235 79 G C 1.134 176.213 174.900 0.299 0.000 0.997 79 G CA 0.573 45.773 45.100 0.166 0.000 0.623 79 G HN 0.473 nan 8.290 nan 0.000 0.514 80 D N 0.561 121.156 120.400 0.325 0.000 2.265 80 D HA -0.018 4.622 4.640 0.000 0.000 0.208 80 D C 1.005 177.495 176.300 0.315 0.000 0.977 80 D CA 1.217 55.394 54.000 0.295 0.000 0.871 80 D CB 0.173 41.157 40.800 0.307 0.000 0.925 80 D HN 0.559 nan 8.370 nan 0.000 0.485 81 L N -0.664 120.799 121.223 0.401 0.000 2.506 81 L HA 0.451 4.791 4.340 0.000 0.000 0.257 81 L C -1.474 175.681 176.870 0.474 0.000 0.964 81 L CA -1.356 53.672 54.840 0.314 0.000 0.836 81 L CB 2.321 44.532 42.059 0.253 0.000 1.384 81 L HN 0.075 nan 8.230 nan 0.000 0.410 82 Y N 0.941 121.214 120.300 -0.045 0.000 2.638 82 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 82 Y C -3.208 172.565 175.900 -0.211 0.000 1.182 82 Y CA -2.298 55.771 58.100 -0.052 0.000 1.102 82 Y CB 0.568 39.090 38.460 0.102 0.000 1.343 82 Y HN 0.239 nan 8.280 nan 0.000 0.463 83 P HA 0.352 nan 4.420 nan 0.000 0.277 83 P C -0.018 177.258 177.300 -0.041 0.000 1.240 83 P CA -0.352 62.634 63.100 -0.190 0.000 0.798 83 P CB 2.511 34.129 31.700 -0.137 0.000 0.979 84 V N -0.708 119.153 119.914 -0.089 0.000 3.485 84 V HA 0.084 4.204 4.120 0.000 0.000 0.280 84 V C 0.749 176.841 176.094 -0.003 0.000 1.495 84 V CA 0.334 62.617 62.300 -0.029 0.000 1.018 84 V CB -0.287 31.482 31.823 -0.089 0.000 0.818 84 V HN 0.471 nan 8.190 nan 0.000 0.436 85 T N 2.242 116.788 114.554 -0.014 0.000 2.851 85 T HA 0.294 4.644 4.350 0.000 0.000 0.298 85 T C 1.060 175.827 174.700 0.113 0.000 0.977 85 T CA -0.060 62.053 62.100 0.022 0.000 1.126 85 T CB 1.993 70.870 68.868 0.015 0.000 0.916 85 T HN 0.080 nan 8.240 nan 0.000 0.529 86 L N 2.774 124.080 121.223 0.138 0.000 2.021 86 L HA -0.096 4.244 4.340 0.000 0.000 0.215 86 L C 2.132 179.284 176.870 0.470 0.000 1.074 86 L CA 1.844 56.845 54.840 0.269 0.000 0.760 86 L CB -0.616 41.605 42.059 0.270 0.000 0.889 86 L HN 0.769 nan 8.230 nan 0.000 0.433 87 W N -0.638 120.669 121.300 0.011 0.000 2.354 87 W HA -0.154 4.506 4.660 0.000 0.000 0.315 87 W C 2.280 178.817 176.519 0.030 0.000 1.206 87 W CA 0.560 57.919 57.345 0.022 0.000 1.290 87 W CB -0.690 28.779 29.460 0.015 0.000 1.152 87 W HN 0.386 nan 8.180 nan 0.000 0.489 88 G N 0.572 109.525 108.800 0.254 0.000 2.507 88 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 88 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 88 G C 1.499 176.473 174.900 0.123 0.000 1.119 88 G CA 0.777 45.937 45.100 0.101 0.000 0.751 88 G HN 0.219 nan 8.290 nan 0.000 0.574 89 R N -0.669 119.922 120.500 0.151 0.000 2.115 89 R HA 0.021 4.361 4.340 0.000 0.000 0.226 89 R C 2.617 179.001 176.300 0.140 0.000 1.100 89 R CA 0.870 57.067 56.100 0.161 0.000 0.980 89 R CB -0.765 29.622 30.300 0.145 0.000 0.875 89 R HN 0.402 nan 8.270 nan 0.000 0.445 90 C N 0.404 119.755 119.300 0.085 0.000 2.455 90 C HA -0.085 4.375 4.460 0.000 0.000 0.281 90 C C 2.783 177.800 174.990 0.045 0.000 1.237 90 C CA 0.700 59.712 59.018 -0.009 0.000 1.726 90 C CB -0.726 26.896 27.740 -0.197 0.000 2.068 90 C HN 0.254 nan 8.230 nan 0.000 0.466 91 V N 1.585 121.551 119.914 0.087 0.000 2.428 91 V HA -0.312 3.808 4.120 0.000 0.000 0.255 91 V C 2.551 178.801 176.094 0.260 0.000 1.080 91 V CA 2.321 64.722 62.300 0.169 0.000 1.083 91 V CB -1.381 30.589 31.823 0.245 0.000 0.665 91 V HN 0.663 nan 8.190 nan 0.000 0.461 92 A N -0.369 122.669 122.820 0.363 0.000 1.845 92 A HA -0.168 4.153 4.320 0.000 0.000 0.215 92 A C 2.423 180.064 177.584 0.094 0.000 1.195 92 A CA 2.077 54.327 52.037 0.354 0.000 0.616 92 A CB -0.887 18.397 19.000 0.473 0.000 0.832 92 A HN 0.283 nan 8.150 nan 0.000 0.443 93 V N -0.336 119.627 119.914 0.082 0.000 2.233 93 V HA -0.319 3.801 4.120 0.000 0.000 0.252 93 V C 2.605 178.694 176.094 -0.009 0.000 1.063 93 V CA 2.386 64.700 62.300 0.022 0.000 1.032 93 V CB -0.818 31.013 31.823 0.013 0.000 0.645 93 V HN 0.385 nan 8.190 nan 0.000 0.446 94 V N -0.633 119.278 119.914 -0.005 0.000 2.219 94 V HA -0.273 3.847 4.120 0.000 0.000 0.248 94 V C 2.419 178.487 176.094 -0.043 0.000 1.053 94 V CA 2.387 64.674 62.300 -0.022 0.000 1.009 94 V CB -0.596 31.219 31.823 -0.013 0.000 0.636 94 V HN 0.460 nan 8.190 nan 0.000 0.445 95 V N -1.127 118.753 119.914 -0.057 0.000 2.944 95 V HA -0.331 3.789 4.120 0.000 0.000 0.265 95 V C 2.016 178.020 176.094 -0.150 0.000 1.125 95 V CA 2.405 64.629 62.300 -0.126 0.000 1.145 95 V CB -0.253 31.425 31.823 -0.241 0.000 0.725 95 V HN 0.525 nan 8.190 nan 0.000 0.510 96 M N -0.666 118.865 119.600 -0.115 0.000 2.142 96 M HA -0.027 4.453 4.480 0.000 0.000 0.256 96 M C 2.208 178.471 176.300 -0.062 0.000 1.098 96 M CA 2.268 57.507 55.300 -0.102 0.000 1.151 96 M CB -0.308 32.248 32.600 -0.074 0.000 1.299 96 M HN 0.362 nan 8.290 nan 0.000 0.431 97 V N -0.217 119.671 119.914 -0.044 0.000 2.278 97 V HA -0.289 3.831 4.120 0.000 0.000 0.251 97 V C 2.211 178.288 176.094 -0.029 0.000 1.062 97 V CA 2.137 64.419 62.300 -0.030 0.000 1.038 97 V CB -1.881 29.926 31.823 -0.026 0.000 0.646 97 V HN 0.499 nan 8.190 nan 0.000 0.447 98 A N 1.025 123.820 122.820 -0.043 0.000 1.954 98 A HA -0.177 4.143 4.320 0.000 0.000 0.222 98 A C 2.436 179.994 177.584 -0.043 0.000 1.199 98 A CA 3.029 55.034 52.037 -0.053 0.000 0.657 98 A CB -1.717 17.243 19.000 -0.066 0.000 0.823 98 A HN 0.942 nan 8.150 nan 0.000 0.463 99 G N -0.438 108.353 108.800 -0.015 0.000 2.404 99 G HA2 -0.056 3.904 3.960 0.000 0.000 0.213 99 G HA3 -0.056 3.904 3.960 0.000 0.000 0.213 99 G C 1.505 176.499 174.900 0.157 0.000 1.189 99 G CA 0.873 46.026 45.100 0.088 0.000 0.796 99 G HN 0.512 nan 8.290 nan 0.000 0.532 100 I N 0.813 121.421 120.570 0.063 0.000 2.315 100 I HA -0.174 3.996 4.170 0.000 0.000 0.251 100 I C 2.809 178.965 176.117 0.065 0.000 1.125 100 I CA 1.303 62.635 61.300 0.053 0.000 1.392 100 I CB -0.456 37.548 38.000 0.006 0.000 1.065 100 I HN 0.107 nan 8.210 nan 0.000 0.424 101 T N -0.350 114.223 114.554 0.033 0.000 2.755 101 T HA -0.129 4.221 4.350 0.000 0.000 0.251 101 T C 2.116 176.810 174.700 -0.009 0.000 1.044 101 T CA 1.574 63.680 62.100 0.010 0.000 1.154 101 T CB -0.195 68.664 68.868 -0.014 0.000 0.866 101 T HN 0.439 nan 8.240 nan 0.000 0.416 102 S N 0.719 116.381 115.700 -0.063 0.000 2.413 102 S HA -0.193 4.277 4.470 0.000 0.000 0.237 102 S C 1.751 176.218 174.600 -0.221 0.000 1.044 102 S CA 1.524 59.621 58.200 -0.171 0.000 1.024 102 S CB -0.720 62.320 63.200 -0.267 0.000 0.829 102 S HN 0.398 nan 8.310 nan 0.000 0.475 103 F N 1.720 121.633 119.950 -0.061 0.000 2.335 103 F HA 0.294 4.821 4.527 0.000 0.000 0.296 103 F C 2.644 178.418 175.800 -0.044 0.000 1.091 103 F CA 0.414 58.379 58.000 -0.059 0.000 1.399 103 F CB -1.049 37.915 39.000 -0.060 0.000 1.067 103 F HN 0.349 nan 8.300 nan 0.000 0.520 104 G N 0.233 109.115 108.800 0.137 0.000 2.446 104 G HA2 -0.259 3.702 3.960 0.000 0.000 0.217 104 G HA3 -0.259 3.702 3.960 0.000 0.000 0.217 104 G C 1.771 176.706 174.900 0.057 0.000 1.168 104 G CA 0.960 46.109 45.100 0.082 0.000 0.771 104 G HN 0.246 nan 8.290 nan 0.000 0.551 105 L N 0.271 121.508 121.223 0.023 0.000 1.990 105 L HA -0.157 4.183 4.340 0.000 0.000 0.213 105 L C 3.119 180.002 176.870 0.021 0.000 1.072 105 L CA 1.281 56.128 54.840 0.012 0.000 0.755 105 L CB -0.566 41.474 42.059 -0.032 0.000 0.889 105 L HN 0.118 nan 8.230 nan 0.000 0.432 106 V N -1.290 118.617 119.914 -0.012 0.000 2.453 106 V HA -0.376 3.744 4.120 0.000 0.000 0.252 106 V C 2.449 178.575 176.094 0.054 0.000 1.068 106 V CA 2.326 64.615 62.300 -0.019 0.000 1.070 106 V CB -0.917 30.893 31.823 -0.022 0.000 0.664 106 V HN 0.524 nan 8.190 nan 0.000 0.461 107 T N -0.462 114.138 114.554 0.077 0.000 2.812 107 T HA -0.025 4.325 4.350 0.000 0.000 0.264 107 T C 2.045 176.800 174.700 0.090 0.000 1.042 107 T CA 1.344 63.491 62.100 0.078 0.000 1.140 107 T CB -0.237 68.674 68.868 0.071 0.000 0.870 107 T HN 0.584 nan 8.240 nan 0.000 0.445 108 A N 1.697 124.573 122.820 0.094 0.000 1.851 108 A HA 0.047 4.368 4.320 0.000 0.000 0.216 108 A C 2.637 180.333 177.584 0.187 0.000 1.195 108 A CA 2.190 54.295 52.037 0.113 0.000 0.622 108 A CB -1.406 17.652 19.000 0.096 0.000 0.831 108 A HN 0.518 nan 8.150 nan 0.000 0.444 109 A N -0.603 122.355 122.820 0.230 0.000 1.881 109 A HA -0.200 4.120 4.320 0.000 0.000 0.219 109 A C 2.069 179.949 177.584 0.494 0.000 1.215 109 A CA 2.164 54.462 52.037 0.434 0.000 0.648 109 A CB -0.861 18.346 19.000 0.345 0.000 0.832 109 A HN 0.474 nan 8.150 nan 0.000 0.455 110 L N -0.587 120.839 121.223 0.339 0.000 2.083 110 L HA -0.127 4.214 4.340 0.000 0.000 0.209 110 L C 2.992 179.834 176.870 -0.047 0.000 1.083 110 L CA 1.818 56.732 54.840 0.123 0.000 0.752 110 L CB -0.804 41.247 42.059 -0.014 0.000 0.899 110 L HN 0.428 nan 8.230 nan 0.000 0.433 111 A N -1.119 121.735 122.820 0.057 0.000 1.972 111 A HA -0.239 4.081 4.320 0.000 0.000 0.219 111 A C 2.485 180.130 177.584 0.102 0.000 1.169 111 A CA 2.290 54.375 52.037 0.079 0.000 0.635 111 A CB -0.929 18.124 19.000 0.089 0.000 0.810 111 A HN 0.515 nan 8.150 nan 0.000 0.446 112 T N -4.958 109.659 114.554 0.104 0.000 2.976 112 T HA -0.148 4.202 4.350 0.000 0.000 0.257 112 T C 1.537 176.222 174.700 -0.025 0.000 1.051 112 T CA 1.226 63.331 62.100 0.009 0.000 1.141 112 T CB -0.469 68.345 68.868 -0.090 0.000 0.881 112 T HN 0.552 nan 8.240 nan 0.000 0.461 113 W N 0.424 121.620 121.300 -0.173 0.000 2.747 113 W HA 0.219 4.879 4.660 0.000 0.000 0.244 113 W C 0.579 177.122 176.519 0.039 0.000 1.270 113 W CA -0.220 56.986 57.345 -0.230 0.000 1.333 113 W CB -0.369 28.765 29.460 -0.542 0.000 1.139 113 W HN 0.227 nan 8.180 nan 0.000 0.662 114 F N -1.894 117.976 119.950 -0.133 0.000 2.717 114 F HA 0.145 4.672 4.527 0.000 0.000 0.297 114 F C 1.787 177.470 175.800 -0.196 0.000 1.113 114 F CA 0.093 57.963 58.000 -0.217 0.000 1.319 114 F CB -0.631 38.337 39.000 -0.053 0.000 1.097 114 F HN -0.282 nan 8.300 nan 0.000 0.595 115 V N -0.911 119.021 119.914 0.030 0.000 3.174 115 V HA 0.088 4.209 4.120 0.000 0.000 0.254 115 V C 2.207 178.239 176.094 -0.104 0.000 1.120 115 V CA 1.284 63.562 62.300 -0.037 0.000 1.114 115 V CB -0.558 31.250 31.823 -0.025 0.000 0.756 115 V HN 0.283 nan 8.190 nan 0.000 0.467 116 G N 0.378 109.085 108.800 -0.156 0.000 3.262 116 G HA2 -0.038 3.922 3.960 0.000 0.000 0.222 116 G HA3 -0.038 3.922 3.960 0.000 0.000 0.222 116 G C 0.798 175.573 174.900 -0.208 0.000 1.269 116 G CA -0.040 44.948 45.100 -0.188 0.000 1.032 116 G HN 0.242 nan 8.290 nan 0.000 0.502 117 R N 0.145 120.533 120.500 -0.187 0.000 2.647 117 R HA 0.106 4.446 4.340 0.000 0.000 0.295 117 R C 0.662 176.879 176.300 -0.138 0.000 1.267 117 R CA 0.039 56.026 56.100 -0.188 0.000 1.386 117 R CB 0.252 30.395 30.300 -0.261 0.000 1.309 117 R HN 0.741 nan 8.270 nan 0.000 0.692 118 E N -0.904 119.232 120.200 -0.107 0.000 2.413 118 E HA -0.008 4.342 4.350 0.000 0.000 0.203 118 E C 0.607 177.165 176.600 -0.070 0.000 0.957 118 E CA -0.197 56.154 56.400 -0.082 0.000 0.950 118 E CB 0.232 29.891 29.700 -0.068 0.000 0.957 118 E HN 0.281 nan 8.360 nan 0.000 0.497 119 Q N 0.000 119.757 119.800 -0.072 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 119 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481