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_B 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 0.220 0.000 0.831 24 L N -3.187 118.134 121.223 0.165 0.000 1.433 24 L HA 0.216 4.556 4.340 -0.000 0.000 0.079 24 L C 1.757 178.715 176.870 0.147 0.000 1.532 24 L CA 1.458 56.374 54.840 0.127 0.000 1.090 24 L CB -0.667 41.465 42.059 0.122 0.000 2.182 24 L HN 1.042 nan 8.230 nan 0.000 0.440 25 H N -0.817 118.331 119.070 0.130 0.000 2.431 25 H HA -0.261 4.295 4.556 -0.000 0.000 0.297 25 H C 1.539 177.058 175.328 0.319 0.000 1.115 25 H CA 2.490 58.642 56.048 0.174 0.000 1.277 25 H CB -0.453 29.400 29.762 0.151 0.000 1.372 25 H HN 0.577 nan 8.280 nan 0.000 0.516 26 W N 0.131 120.969 121.300 -0.770 0.000 3.107 26 W HA 0.210 4.870 4.660 -0.000 0.000 0.293 26 W C 2.179 178.512 176.519 -0.310 0.000 1.239 26 W CA 0.570 57.505 57.345 -0.684 0.000 1.653 26 W CB 0.419 29.480 29.460 -0.664 0.000 1.068 26 W HN 0.425 nan 8.180 nan 0.000 0.615 27 R N -0.680 119.785 120.500 -0.057 0.000 2.316 27 R HA 0.308 4.648 4.340 -0.000 0.000 0.201 27 R C 1.584 177.830 176.300 -0.090 0.000 0.888 27 R CA 0.719 56.764 56.100 -0.092 0.000 1.041 27 R CB -0.799 29.486 30.300 -0.024 0.000 1.115 27 R HN 0.068 nan 8.270 nan 0.000 0.559 28 A N 0.579 123.368 122.820 -0.052 0.000 2.119 28 A HA 0.457 4.777 4.320 -0.000 0.000 0.217 28 A C 2.404 179.937 177.584 -0.086 0.000 1.153 28 A CA 1.460 53.469 52.037 -0.045 0.000 0.692 28 A CB -0.349 18.651 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 -0.133 0.000 1.896 29 A HA 0.372 4.692 4.320 -0.000 0.000 0.213 29 A C 2.371 179.814 177.584 -0.235 0.000 1.306 29 A CA 1.142 53.069 52.037 -0.183 0.000 0.626 29 A CB -1.482 17.385 19.000 -0.222 0.000 0.994 29 A HN 0.774 nan 8.150 nan 0.000 0.475 30 G N -0.333 108.282 108.800 -0.309 0.000 2.581 30 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.223 30 G HA3 -0.075 3.884 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 -0.298 0.000 0.736 30 G HN 0.870 nan 8.290 nan 0.000 0.588 31 A N 0.396 123.113 122.820 -0.172 0.000 1.924 31 A HA 0.614 4.933 4.320 -0.000 0.000 0.211 31 A C 2.745 180.252 177.584 -0.128 0.000 1.198 31 A CA 1.439 53.398 52.037 -0.131 0.000 0.657 31 A CB -0.586 18.354 19.000 -0.101 0.000 0.852 31 A HN 0.714 nan 8.150 nan 0.000 0.454 32 A N 0.448 123.188 122.820 -0.134 0.000 1.917 32 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 32 A C 2.490 179.979 177.584 -0.159 0.000 1.182 32 A CA 2.930 54.889 52.037 -0.130 0.000 0.633 32 A CB -1.653 17.270 19.000 -0.128 0.000 0.819 32 A HN 0.862 nan 8.150 nan 0.000 0.448 33 T N -1.666 112.767 114.554 -0.201 0.000 2.699 33 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 33 T C 1.539 176.136 174.700 -0.171 0.000 1.036 33 T CA 1.936 63.898 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 0.265 nan 8.240 nan 0.000 0.446 34 V N 1.470 121.298 119.914 -0.142 0.000 3.140 34 V HA -0.002 4.118 4.120 -0.000 0.000 0.269 34 V C 2.420 178.455 176.094 -0.099 0.000 1.149 34 V CA 1.151 63.384 62.300 -0.111 0.000 1.162 34 V CB -1.156 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 -1.156 120.003 121.223 -0.108 0.000 2.200 35 L HA 0.068 4.407 4.340 -0.000 0.000 0.200 35 L C 2.263 179.077 176.870 -0.094 0.000 1.072 35 L CA 0.689 55.474 54.840 -0.091 0.000 0.787 35 L CB -0.469 41.537 42.059 -0.088 0.000 0.957 35 L HN 0.296 nan 8.230 nan 0.000 0.459 36 L N -0.261 120.889 121.223 -0.121 0.000 2.012 36 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 36 L C 2.389 179.202 176.870 -0.096 0.000 1.073 36 L CA 1.562 56.328 54.840 -0.122 0.000 0.748 36 L CB -0.382 41.567 42.059 -0.183 0.000 0.891 36 L HN -0.074 nan 8.230 nan 0.000 0.431 37 V N -0.364 119.491 119.914 -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 1.896 64.154 62.300 -0.070 0.000 1.066 37 V CB -0.371 31.409 31.823 -0.072 0.000 0.667 37 V HN 0.439 nan 8.190 nan 0.000 0.461 38 I N -0.861 119.672 120.570 -0.062 0.000 2.202 38 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 38 I C 2.329 178.423 176.117 -0.038 0.000 1.091 38 I CA 1.318 62.585 61.300 -0.055 0.000 1.368 38 I CB -0.716 37.250 38.000 -0.057 0.000 1.058 38 I HN 0.081 nan 8.210 nan 0.000 0.410 39 V N 0.662 120.552 119.914 -0.040 0.000 2.282 39 V HA -0.325 3.795 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 1.772 64.056 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 2.481 179.402 176.870 0.085 0.000 1.081 40 L CA 1.982 56.831 54.840 0.016 0.000 0.780 40 L CB -0.945 41.119 42.059 0.008 0.000 0.891 40 L HN 0.277 nan 8.230 nan 0.000 0.434 41 L N -0.355 120.902 121.223 0.056 0.000 2.151 41 L HA -0.291 4.048 4.340 -0.000 0.000 0.215 41 L C 2.788 179.687 176.870 0.049 0.000 1.084 41 L CA 1.458 56.319 54.840 0.035 0.000 0.764 41 L CB -1.073 40.922 42.059 -0.107 0.000 0.891 41 L HN 0.417 nan 8.230 nan 0.000 0.435 42 A N 0.449 123.294 122.820 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 1.568 53.642 52.037 0.061 0.000 0.611 42 A CB -1.113 17.902 19.000 0.025 0.000 0.832 42 A HN 0.410 nan 8.150 nan 0.000 0.442 43 G N -0.821 108.078 108.800 0.166 0.000 2.408 43 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 43 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 43 G C 1.778 176.905 174.900 0.378 0.000 1.150 43 G CA 1.260 46.508 45.100 0.246 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 0.404 0.000 2.378 44 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 44 S C 1.563 176.470 174.600 0.512 0.000 1.037 44 S CA 1.099 59.596 58.200 0.494 0.000 1.069 44 S CB -0.462 63.080 63.200 0.570 0.000 1.006 44 S HN 0.409 nan 8.310 nan 0.000 0.423 45 Y N 1.042 121.518 120.300 0.295 0.000 2.550 45 Y HA 0.415 4.965 4.550 -0.000 0.000 0.351 45 Y C 1.046 177.148 175.900 0.336 0.000 1.160 45 Y CA -0.398 57.937 58.100 0.393 0.000 1.337 45 Y CB -0.544 37.921 38.460 0.008 0.000 1.196 45 Y HN 0.174 nan 8.280 nan 0.000 0.498 46 L N -2.129 119.323 121.223 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 0.634 55.629 54.840 0.260 0.000 0.985 46 L CB -0.211 41.974 42.059 0.210 0.000 1.656 46 L HN 0.049 nan 8.230 nan 0.000 0.526 47 A N -0.391 122.531 122.820 0.170 0.000 1.929 47 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 47 A C 2.003 179.545 177.584 -0.069 0.000 1.176 47 A CA 1.690 53.749 52.037 0.037 0.000 0.628 47 A CB -0.629 18.332 19.000 -0.064 0.000 0.816 47 A HN 0.205 nan 8.150 nan 0.000 0.444 48 V N 0.863 120.729 119.914 -0.079 0.000 2.220 48 V HA -0.273 3.846 4.120 -0.000 0.000 0.246 48 V C 2.390 178.373 176.094 -0.186 0.000 1.049 48 V CA 2.158 64.312 62.300 -0.244 0.000 1.003 48 V CB -1.073 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 -0.120 121.055 121.223 -0.080 0.000 2.721 49 L HA 0.148 4.488 4.340 -0.000 0.000 0.241 49 L C 1.657 178.536 176.870 0.014 0.000 1.168 49 L CA 1.882 56.719 54.840 -0.006 0.000 0.866 49 L CB -1.179 40.953 42.059 0.122 0.000 0.996 49 L HN 0.159 nan 8.230 nan 0.000 0.451 50 A N -1.135 121.685 122.820 -0.000 0.000 2.192 50 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 50 A C 2.080 179.641 177.584 -0.039 0.000 1.220 50 A CA 0.081 52.135 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 -0.641 119.501 120.200 -0.096 0.000 2.364 51 E HA 0.027 4.376 4.350 -0.000 0.000 0.203 51 E C 1.788 178.305 176.600 -0.139 0.000 0.888 51 E CA 0.153 56.474 56.400 -0.133 0.000 0.989 51 E CB -0.031 29.553 29.700 -0.194 0.000 0.985 51 E HN 0.461 nan 8.360 nan 0.000 0.499 52 R N 1.535 121.942 120.500 -0.156 0.000 2.234 52 R HA -0.166 4.173 4.340 -0.000 0.000 0.262 52 R C 1.000 177.230 176.300 -0.116 0.000 1.150 52 R CA 1.875 57.880 56.100 -0.158 0.000 0.981 52 R CB -0.338 29.859 30.300 -0.171 0.000 0.899 52 R HN 0.092 nan 8.270 nan 0.000 0.458 53 G N -1.345 107.398 108.800 -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 -1.340 173.514 174.900 -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 2.646 125.416 122.820 -0.083 0.000 2.489 54 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 54 A C -2.505 175.029 177.584 -0.083 0.000 1.004 54 A CA -0.765 51.225 52.037 -0.079 0.000 0.626 54 A CB 0.154 19.105 19.000 -0.083 0.000 1.345 54 A HN 0.134 nan 8.150 nan 0.000 0.447 55 P HA 0.114 nan 4.420 nan 0.000 0.240 55 P C 0.746 177.988 177.300 -0.097 0.000 1.186 55 P CA 1.461 64.518 63.100 -0.072 0.000 0.755 55 P CB -0.277 31.390 31.700 -0.055 0.000 0.870 56 G N -0.274 108.452 108.800 -0.123 0.000 2.504 56 G HA2 0.494 4.453 3.960 -0.000 0.000 0.288 56 G HA3 0.494 4.453 3.960 -0.000 0.000 0.288 56 G C 0.255 175.035 174.900 -0.199 0.000 1.182 56 G CA -0.105 44.888 45.100 -0.178 0.000 0.894 56 G HN 0.271 nan 8.290 nan 0.000 0.521 57 A N -0.066 122.586 122.820 -0.281 0.000 2.297 57 A HA 0.141 4.461 4.320 -0.000 0.000 0.279 57 A C 1.547 179.011 177.584 -0.201 0.000 1.219 57 A CA 0.521 52.406 52.037 -0.253 0.000 0.827 57 A CB -0.209 18.573 19.000 -0.363 0.000 1.129 57 A HN 0.722 nan 8.150 nan 0.000 0.511 58 Q N -1.235 118.475 119.800 -0.150 0.000 2.576 58 Q HA -0.024 4.316 4.340 -0.000 0.000 0.218 58 Q C 0.392 176.301 176.000 -0.151 0.000 0.983 58 Q CA 0.249 55.982 55.803 -0.116 0.000 0.920 58 Q CB -0.610 28.096 28.738 -0.053 0.000 0.973 58 Q HN 0.602 nan 8.270 nan 0.000 0.528 59 L N 1.377 122.464 121.223 -0.227 0.000 2.994 59 L HA -0.027 4.313 4.340 -0.000 0.000 0.256 59 L C 1.099 177.813 176.870 -0.259 0.000 1.315 59 L CA -0.107 54.560 54.840 -0.289 0.000 1.143 59 L CB -0.448 41.339 42.059 -0.454 0.000 1.530 59 L HN 0.295 nan 8.230 nan 0.000 0.422 60 I N -5.487 114.950 120.570 -0.221 0.000 4.009 60 I HA 0.322 4.492 4.170 -0.000 0.000 0.331 60 I C 0.366 176.322 176.117 -0.269 0.000 1.462 60 I CA -0.200 60.962 61.300 -0.230 0.000 1.117 60 I CB 0.104 38.002 38.000 -0.171 0.000 1.091 60 I HN 0.146 nan 8.210 nan 0.000 0.410 61 T N -0.187 114.208 114.554 -0.266 0.000 2.928 61 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 61 T C 0.117 174.661 174.700 -0.261 0.000 1.000 61 T CA -0.180 61.766 62.100 -0.256 0.000 0.989 61 T CB 1.652 70.451 68.868 -0.116 0.000 1.005 61 T HN 0.169 nan 8.240 nan 0.000 0.442 62 Y N 2.267 122.436 120.300 -0.217 0.000 2.128 62 Y HA -0.030 4.520 4.550 -0.000 0.000 0.284 62 Y C -0.605 175.137 175.900 -0.264 0.000 1.154 62 Y CA 1.095 58.934 58.100 -0.434 0.000 1.149 62 Y CB -1.764 36.216 38.460 -0.800 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 1.356 178.726 177.300 0.117 0.000 1.172 63 P CA 1.968 65.118 63.100 0.083 0.000 0.759 63 P CB -0.162 31.578 31.700 0.068 0.000 0.843 64 R N -0.338 120.218 120.500 0.093 0.000 2.167 64 R HA 0.453 4.792 4.340 -0.000 0.000 0.201 64 R C 2.221 178.663 176.300 0.235 0.000 1.024 64 R CA 0.991 57.181 56.100 0.151 0.000 1.053 64 R CB -1.452 28.884 30.300 0.061 0.000 0.987 64 R HN 0.183 nan 8.270 nan 0.000 0.493 65 A N 1.358 124.276 122.820 0.163 0.000 1.940 65 A HA 0.023 4.342 4.320 -0.000 0.000 0.219 65 A C 2.343 180.195 177.584 0.447 0.000 1.176 65 A CA 1.349 53.555 52.037 0.281 0.000 0.631 65 A CB -0.482 18.631 19.000 0.189 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 4.070 4.340 -0.000 0.000 0.224 66 L C 2.642 179.713 176.870 0.335 0.000 1.081 66 L CA 2.324 57.367 54.840 0.338 0.000 0.784 66 L CB -0.837 41.412 42.059 0.317 0.000 0.894 66 L HN 0.860 nan 8.230 nan 0.000 0.436 67 W N -0.052 121.364 121.300 0.193 0.000 2.336 67 W HA -0.297 4.363 4.660 -0.000 0.000 0.277 67 W C 2.209 178.865 176.519 0.228 0.000 1.211 67 W CA 1.425 58.877 57.345 0.178 0.000 1.187 67 W CB -0.326 29.228 29.460 0.158 0.000 1.132 67 W HN 0.446 nan 8.180 nan 0.000 0.562 68 W N 1.483 122.782 121.300 -0.003 0.000 2.481 68 W HA -0.033 4.627 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 2.224 59.508 57.345 -0.100 0.000 1.328 68 W CB -0.823 28.652 29.460 0.025 0.000 1.112 68 W HN -0.322 nan 8.180 nan 0.000 0.546 69 S N 0.706 116.291 115.700 -0.191 0.000 2.359 69 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 69 S C 1.838 176.200 174.600 -0.396 0.000 1.035 69 S CA 1.970 59.900 58.200 -0.450 0.000 1.018 69 S CB -0.863 62.301 63.200 -0.060 0.000 0.876 69 S HN 0.151 nan 8.310 nan 0.000 0.448 70 V N 1.816 121.591 119.914 -0.232 0.000 2.233 70 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 70 V C 2.945 178.830 176.094 -0.349 0.000 1.050 70 V CA 2.462 64.635 62.300 -0.211 0.000 1.010 70 V CB -1.527 30.237 31.823 -0.097 0.000 0.637 70 V HN 0.720 nan 8.190 nan 0.000 0.444 71 E N -0.158 119.716 120.200 -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 2.345 58.406 56.400 -0.564 0.000 0.801 71 E CB -1.461 27.854 29.700 -0.641 0.000 0.746 71 E HN 0.700 nan 8.360 nan 0.000 0.450 72 T N 0.254 114.479 114.554 -0.548 0.000 2.674 72 T HA 0.033 4.383 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 2.007 63.797 62.100 -0.515 0.000 1.150 72 T CB -0.580 67.740 68.868 -0.913 0.000 0.864 72 T HN 0.636 nan 8.240 nan 0.000 0.427 73 A N 1.325 123.946 122.820 -0.332 0.000 1.940 73 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 73 A C 2.465 179.994 177.584 -0.091 0.000 1.176 73 A CA 2.059 53.991 52.037 -0.175 0.000 0.631 73 A CB -1.129 17.792 19.000 -0.130 0.000 0.814 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 T N -0.461 114.006 114.554 -0.145 0.000 3.085 74 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 74 T C 0.903 175.476 174.700 -0.212 0.000 1.127 74 T CA 1.300 63.300 62.100 -0.167 0.000 1.103 74 T CB -0.595 68.149 68.868 -0.206 0.000 0.921 74 T HN 1.163 nan 8.240 nan 0.000 0.510 75 T N 0.700 115.126 114.554 -0.214 0.000 3.247 75 T HA -0.173 4.177 4.350 -0.000 0.000 0.434 75 T C 0.507 175.072 174.700 -0.224 0.000 0.770 75 T CA 0.511 62.491 62.100 -0.199 0.000 2.236 75 T CB -1.832 66.949 68.868 -0.145 0.000 1.678 75 T HN 0.213 nan 8.240 nan 0.000 0.645 76 V N 2.048 121.788 119.914 -0.291 0.000 3.473 76 V HA 0.490 4.610 4.120 -0.000 0.000 0.253 76 V C 2.166 178.053 176.094 -0.344 0.000 1.340 76 V CA 0.383 62.470 62.300 -0.355 0.000 1.103 76 V CB -0.020 31.488 31.823 -0.525 0.000 0.881 76 V HN 1.829 nan 8.190 nan 0.000 0.451 77 G N 0.651 109.280 108.800 -0.286 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 0.196 175.038 174.900 -0.097 0.000 0.852 77 G CA 0.786 45.794 45.100 -0.153 0.000 1.281 77 G HN 0.350 nan 8.290 nan 0.000 0.378 78 Y N 0.282 120.577 120.300 -0.009 0.000 2.224 78 Y HA 0.116 4.666 4.550 -0.000 0.000 0.289 78 Y C 2.763 178.704 175.900 0.068 0.000 1.146 78 Y CA 1.896 60.026 58.100 0.050 0.000 1.182 78 Y CB -0.132 38.398 38.460 0.117 0.000 0.983 78 Y HN 1.375 nan 8.280 nan 0.000 0.524 79 G N -0.503 108.446 108.800 0.247 0.000 2.234 79 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.235 79 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.235 79 G C 1.132 176.211 174.900 0.299 0.000 0.997 79 G CA 0.574 45.774 45.100 0.167 0.000 0.623 79 G HN 0.473 nan 8.290 nan 0.000 0.514 80 D N 0.555 121.150 120.400 0.325 0.000 2.265 80 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 80 D C 1.007 177.495 176.300 0.314 0.000 0.977 80 D CA 1.211 55.387 54.000 0.294 0.000 0.871 80 D CB 0.173 41.156 40.800 0.305 0.000 0.925 80 D HN 0.558 nan 8.370 nan 0.000 0.485 81 L N -0.656 120.807 121.223 0.400 0.000 2.506 81 L HA 0.452 4.792 4.340 -0.000 0.000 0.257 81 L C -1.473 175.680 176.870 0.472 0.000 0.964 81 L CA -1.357 53.671 54.840 0.313 0.000 0.836 81 L CB 2.324 44.535 42.059 0.252 0.000 1.384 81 L HN 0.074 nan 8.230 nan 0.000 0.410 82 Y N 0.946 121.218 120.300 -0.047 0.000 2.638 82 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 82 Y C -3.207 172.566 175.900 -0.212 0.000 1.182 82 Y CA -2.298 55.768 58.100 -0.056 0.000 1.102 82 Y CB 0.571 39.090 38.460 0.099 0.000 1.343 82 Y HN 0.239 nan 8.280 nan 0.000 0.463 83 P HA 0.350 nan 4.420 nan 0.000 0.277 83 P C -0.016 177.259 177.300 -0.042 0.000 1.240 83 P CA -0.349 62.636 63.100 -0.191 0.000 0.798 83 P CB 2.508 34.124 31.700 -0.140 0.000 0.979 84 V N -0.708 119.152 119.914 -0.089 0.000 3.485 84 V HA 0.084 4.204 4.120 -0.000 0.000 0.280 84 V C 0.748 176.839 176.094 -0.004 0.000 1.495 84 V CA 0.333 62.616 62.300 -0.029 0.000 1.018 84 V CB -0.284 31.485 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 0.112 0.000 0.977 85 T CA -0.060 62.052 62.100 0.021 0.000 1.126 85 T CB 1.994 70.871 68.868 0.015 0.000 0.916 85 T HN 0.080 nan 8.240 nan 0.000 0.529 86 L N 2.771 124.076 121.223 0.138 0.000 2.021 86 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 86 L C 2.131 179.282 176.870 0.468 0.000 1.074 86 L CA 1.845 56.845 54.840 0.267 0.000 0.760 86 L CB -0.616 41.604 42.059 0.268 0.000 0.889 86 L HN 0.769 nan 8.230 nan 0.000 0.433 87 W N -0.642 120.665 121.300 0.011 0.000 2.354 87 W HA -0.154 4.506 4.660 -0.000 0.000 0.315 87 W C 2.280 178.816 176.519 0.030 0.000 1.206 87 W CA 0.559 57.917 57.345 0.022 0.000 1.290 87 W CB -0.688 28.781 29.460 0.015 0.000 1.152 87 W HN 0.385 nan 8.180 nan 0.000 0.489 88 G N 0.568 109.520 108.800 0.253 0.000 2.507 88 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 88 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 88 G C 1.499 176.472 174.900 0.122 0.000 1.119 88 G CA 0.767 45.927 45.100 0.100 0.000 0.751 88 G HN 0.218 nan 8.290 nan 0.000 0.574 89 R N -0.666 119.924 120.500 0.150 0.000 2.115 89 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 89 R C 2.614 178.998 176.300 0.139 0.000 1.100 89 R CA 0.871 57.067 56.100 0.160 0.000 0.980 89 R CB -0.763 29.624 30.300 0.144 0.000 0.875 89 R HN 0.402 nan 8.270 nan 0.000 0.445 90 C N 0.397 119.748 119.300 0.085 0.000 2.455 90 C HA -0.084 4.376 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 0.691 59.704 59.018 -0.009 0.000 1.726 90 C CB -0.724 26.899 27.740 -0.196 0.000 2.068 90 C HN 0.253 nan 8.230 nan 0.000 0.466 91 V N 1.588 121.555 119.914 0.088 0.000 2.428 91 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 91 V C 2.553 178.805 176.094 0.263 0.000 1.080 91 V CA 2.320 64.722 62.300 0.170 0.000 1.083 91 V CB -1.380 30.590 31.823 0.244 0.000 0.665 91 V HN 0.663 nan 8.190 nan 0.000 0.461 92 A N -0.369 122.671 122.820 0.366 0.000 1.845 92 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 92 A C 2.424 180.066 177.584 0.096 0.000 1.195 92 A CA 2.081 54.334 52.037 0.360 0.000 0.616 92 A CB -0.888 18.398 19.000 0.476 0.000 0.832 92 A HN 0.283 nan 8.150 nan 0.000 0.443 93 V N -0.338 119.625 119.914 0.083 0.000 2.233 93 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 93 V C 2.606 178.695 176.094 -0.008 0.000 1.063 93 V CA 2.383 64.697 62.300 0.023 0.000 1.032 93 V CB -0.813 31.019 31.823 0.014 0.000 0.645 93 V HN 0.385 nan 8.190 nan 0.000 0.446 94 V N -0.635 119.277 119.914 -0.004 0.000 2.219 94 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 94 V C 2.418 178.487 176.094 -0.043 0.000 1.053 94 V CA 2.385 64.672 62.300 -0.021 0.000 1.009 94 V CB -0.590 31.225 31.823 -0.012 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 -0.056 0.000 2.944 95 V HA -0.329 3.791 4.120 -0.000 0.000 0.265 95 V C 2.012 178.015 176.094 -0.151 0.000 1.125 95 V CA 2.391 64.615 62.300 -0.127 0.000 1.145 95 V CB -0.252 31.426 31.823 -0.242 0.000 0.725 95 V HN 0.524 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 -0.026 4.454 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 2.257 57.496 55.300 -0.101 0.000 1.151 96 M CB -0.303 32.253 32.600 -0.073 0.000 1.299 96 M HN 0.361 nan 8.290 nan 0.000 0.431 97 V N -0.223 119.665 119.914 -0.044 0.000 2.278 97 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 97 V C 2.210 178.286 176.094 -0.029 0.000 1.062 97 V CA 2.131 64.413 62.300 -0.030 0.000 1.038 97 V CB -1.879 29.929 31.823 -0.026 0.000 0.646 97 V HN 0.497 nan 8.190 nan 0.000 0.447 98 A N 1.027 123.821 122.820 -0.043 0.000 1.954 98 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 98 A C 2.435 179.993 177.584 -0.043 0.000 1.199 98 A CA 3.011 55.017 52.037 -0.053 0.000 0.657 98 A CB -1.713 17.248 19.000 -0.066 0.000 0.823 98 A HN 0.937 nan 8.150 nan 0.000 0.463 99 G N -0.425 108.366 108.800 -0.014 0.000 2.404 99 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.213 99 G HA3 -0.058 3.902 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 0.874 46.027 45.100 0.089 0.000 0.796 99 G HN 0.511 nan 8.290 nan 0.000 0.532 100 I N 0.811 121.420 120.570 0.063 0.000 2.315 100 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 100 I C 2.808 178.964 176.117 0.065 0.000 1.125 100 I CA 1.309 62.640 61.300 0.052 0.000 1.392 100 I CB -0.458 37.546 38.000 0.006 0.000 1.065 100 I HN 0.108 nan 8.210 nan 0.000 0.424 101 T N -0.354 114.219 114.554 0.033 0.000 2.755 101 T HA -0.128 4.222 4.350 -0.000 0.000 0.251 101 T C 2.115 176.810 174.700 -0.009 0.000 1.044 101 T CA 1.569 63.675 62.100 0.010 0.000 1.154 101 T CB -0.193 68.666 68.868 -0.014 0.000 0.866 101 T HN 0.439 nan 8.240 nan 0.000 0.416 102 S N 0.726 116.388 115.700 -0.063 0.000 2.400 102 S HA -0.193 4.276 4.470 -0.000 0.000 0.234 102 S C 1.753 176.221 174.600 -0.221 0.000 1.049 102 S CA 1.526 59.623 58.200 -0.171 0.000 1.039 102 S CB -0.723 62.317 63.200 -0.266 0.000 0.856 102 S HN 0.397 nan 8.310 nan 0.000 0.465 103 F N 1.732 121.645 119.950 -0.061 0.000 2.335 103 F HA 0.292 4.818 4.527 -0.000 0.000 0.296 103 F C 2.648 178.422 175.800 -0.044 0.000 1.091 103 F CA 0.425 58.390 58.000 -0.059 0.000 1.399 103 F CB -1.052 37.912 39.000 -0.060 0.000 1.067 103 F HN 0.350 nan 8.300 nan 0.000 0.520 104 G N 0.229 109.111 108.800 0.137 0.000 2.446 104 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 104 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 104 G C 1.771 176.705 174.900 0.057 0.000 1.168 104 G CA 0.960 46.109 45.100 0.081 0.000 0.771 104 G HN 0.246 nan 8.290 nan 0.000 0.551 105 L N 0.273 121.510 121.223 0.023 0.000 1.990 105 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 105 L C 3.118 180.000 176.870 0.020 0.000 1.072 105 L CA 1.279 56.125 54.840 0.011 0.000 0.755 105 L CB -0.564 41.475 42.059 -0.032 0.000 0.889 105 L HN 0.118 nan 8.230 nan 0.000 0.432 106 V N -1.297 118.610 119.914 -0.013 0.000 2.453 106 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 106 V C 2.447 178.573 176.094 0.053 0.000 1.068 106 V CA 2.322 64.611 62.300 -0.019 0.000 1.070 106 V CB -0.915 30.894 31.823 -0.024 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 -0.022 4.328 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 1.339 63.485 62.100 0.078 0.000 1.140 107 T CB -0.233 68.678 68.868 0.071 0.000 0.870 107 T HN 0.583 nan 8.240 nan 0.000 0.445 108 A N 1.695 124.571 122.820 0.094 0.000 1.851 108 A HA 0.050 4.370 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 2.182 54.286 52.037 0.113 0.000 0.622 108 A CB -1.402 17.656 19.000 0.096 0.000 0.831 108 A HN 0.517 nan 8.150 nan 0.000 0.444 109 A N -0.599 122.359 122.820 0.230 0.000 1.881 109 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 109 A C 2.069 179.950 177.584 0.495 0.000 1.215 109 A CA 2.162 54.459 52.037 0.434 0.000 0.648 109 A CB -0.857 18.350 19.000 0.346 0.000 0.832 109 A HN 0.473 nan 8.150 nan 0.000 0.455 110 L N -0.588 120.839 121.223 0.339 0.000 2.083 110 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 110 L C 2.993 179.836 176.870 -0.045 0.000 1.083 110 L CA 1.820 56.734 54.840 0.124 0.000 0.752 110 L CB -0.805 41.246 42.059 -0.013 0.000 0.899 110 L HN 0.427 nan 8.230 nan 0.000 0.433 111 A N -1.120 121.734 122.820 0.058 0.000 1.972 111 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 111 A C 2.485 180.131 177.584 0.103 0.000 1.169 111 A CA 2.291 54.376 52.037 0.080 0.000 0.635 111 A CB -0.930 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 -4.958 109.658 114.554 0.105 0.000 2.976 112 T HA -0.148 4.201 4.350 -0.000 0.000 0.257 112 T C 1.539 176.224 174.700 -0.024 0.000 1.051 112 T CA 1.227 63.332 62.100 0.009 0.000 1.141 112 T CB -0.472 68.342 68.868 -0.090 0.000 0.881 112 T HN 0.551 nan 8.240 nan 0.000 0.461 113 W N 0.423 121.620 121.300 -0.173 0.000 2.747 113 W HA 0.214 4.874 4.660 -0.000 0.000 0.244 113 W C 0.591 177.134 176.519 0.040 0.000 1.270 113 W CA -0.205 57.002 57.345 -0.230 0.000 1.333 113 W CB -0.373 28.761 29.460 -0.543 0.000 1.139 113 W HN 0.228 nan 8.180 nan 0.000 0.662 114 F N -1.924 117.946 119.950 -0.133 0.000 2.717 114 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 114 F C 1.801 177.483 175.800 -0.197 0.000 1.113 114 F CA 0.106 57.976 58.000 -0.217 0.000 1.319 114 F CB -0.649 38.320 39.000 -0.053 0.000 1.097 114 F HN -0.284 nan 8.300 nan 0.000 0.595 115 V N -0.887 119.046 119.914 0.031 0.000 3.174 115 V HA 0.083 4.202 4.120 -0.000 0.000 0.254 115 V C 2.210 178.241 176.094 -0.104 0.000 1.120 115 V CA 1.294 63.572 62.300 -0.037 0.000 1.114 115 V CB -0.586 31.222 31.823 -0.025 0.000 0.756 115 V HN 0.285 nan 8.190 nan 0.000 0.467 116 G N 0.361 109.067 108.800 -0.156 0.000 3.262 116 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.222 116 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.222 116 G C 0.801 175.576 174.900 -0.208 0.000 1.269 116 G CA -0.043 44.944 45.100 -0.187 0.000 1.032 116 G HN 0.243 nan 8.290 nan 0.000 0.502 117 R N 0.149 120.537 120.500 -0.187 0.000 2.647 117 R HA 0.106 4.446 4.340 -0.000 0.000 0.295 117 R C 0.667 176.884 176.300 -0.138 0.000 1.267 117 R CA 0.038 56.025 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 -0.901 119.235 120.200 -0.107 0.000 2.413 118 E HA -0.009 4.341 4.350 -0.000 0.000 0.203 118 E C 0.608 177.166 176.600 -0.070 0.000 0.957 118 E CA -0.195 56.156 56.400 -0.082 0.000 0.950 118 E CB 0.234 29.893 29.700 -0.068 0.000 0.957 118 E HN 0.280 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