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_A 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 -3.191 118.130 121.223 0.164 0.000 1.433 24 L HA 0.216 4.556 4.340 -0.000 0.000 0.079 24 L C 1.757 178.714 176.870 0.146 0.000 1.532 24 L CA 1.460 56.376 54.840 0.126 0.000 1.090 24 L CB -0.668 41.464 42.059 0.122 0.000 2.182 24 L HN 1.043 nan 8.230 nan 0.000 0.440 25 H N -0.812 118.337 119.070 0.131 0.000 2.431 25 H HA -0.261 4.295 4.556 -0.000 0.000 0.297 25 H C 1.542 177.062 175.328 0.320 0.000 1.115 25 H CA 2.492 58.645 56.048 0.174 0.000 1.277 25 H CB -0.458 29.395 29.762 0.151 0.000 1.372 25 H HN 0.577 nan 8.280 nan 0.000 0.516 26 W N 0.141 120.974 121.300 -0.778 0.000 3.107 26 W HA 0.208 4.868 4.660 -0.000 0.000 0.293 26 W C 2.186 178.518 176.519 -0.311 0.000 1.239 26 W CA 0.575 57.509 57.345 -0.686 0.000 1.653 26 W CB 0.414 29.476 29.460 -0.663 0.000 1.068 26 W HN 0.426 nan 8.180 nan 0.000 0.615 27 R N -0.683 119.782 120.500 -0.058 0.000 2.316 27 R HA 0.307 4.647 4.340 -0.000 0.000 0.201 27 R C 1.586 177.832 176.300 -0.091 0.000 0.888 27 R CA 0.720 56.764 56.100 -0.092 0.000 1.041 27 R CB -0.804 29.482 30.300 -0.024 0.000 1.115 27 R HN 0.068 nan 8.270 nan 0.000 0.559 28 A N 0.577 123.366 122.820 -0.052 0.000 2.119 28 A HA 0.458 4.777 4.320 -0.000 0.000 0.217 28 A C 2.402 179.934 177.584 -0.086 0.000 1.153 28 A CA 1.460 53.469 52.037 -0.046 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 -0.602 122.138 122.820 -0.133 0.000 1.896 29 A HA 0.373 4.693 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 1.140 53.067 52.037 -0.184 0.000 0.626 29 A CB -1.481 17.385 19.000 -0.222 0.000 0.994 29 A HN 0.775 nan 8.150 nan 0.000 0.475 30 G N -0.325 108.290 108.800 -0.309 0.000 2.581 30 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.223 30 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.223 30 G C 1.419 176.192 174.900 -0.210 0.000 1.094 30 G CA 1.821 46.742 45.100 -0.298 0.000 0.736 30 G HN 0.871 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 0.613 4.933 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 1.441 53.399 52.037 -0.132 0.000 0.657 31 A CB -0.587 18.352 19.000 -0.101 0.000 0.852 31 A HN 0.718 nan 8.150 nan 0.000 0.454 32 A N 0.449 123.189 122.820 -0.134 0.000 1.917 32 A HA -0.200 4.120 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 2.932 54.891 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 -1.669 112.764 114.554 -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 1.937 63.898 62.100 -0.232 0.000 1.147 33 T CB -1.183 67.529 68.868 -0.260 0.000 0.862 33 T HN 0.265 nan 8.240 nan 0.000 0.446 34 V N 1.470 121.299 119.914 -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 -1.157 120.002 121.223 -0.107 0.000 2.200 35 L HA 0.068 4.408 4.340 -0.000 0.000 0.200 35 L C 2.262 179.076 176.870 -0.094 0.000 1.072 35 L CA 0.687 55.472 54.840 -0.091 0.000 0.787 35 L CB -0.468 41.538 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 -0.121 0.000 2.012 36 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 36 L C 2.388 179.201 176.870 -0.096 0.000 1.073 36 L CA 1.564 56.331 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 -0.368 119.487 119.914 -0.098 0.000 2.469 37 V HA -0.303 3.817 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 1.891 64.149 62.300 -0.070 0.000 1.066 37 V CB -0.369 31.411 31.823 -0.071 0.000 0.667 37 V HN 0.438 nan 8.190 nan 0.000 0.461 38 I N -0.860 119.673 120.570 -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 1.317 62.584 61.300 -0.055 0.000 1.368 38 I CB -0.717 37.249 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 -0.324 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 1.771 64.055 62.300 -0.025 0.000 1.032 39 V CB -0.717 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 -0.669 120.546 121.223 -0.014 0.000 1.924 40 L HA -0.236 4.104 4.340 -0.000 0.000 0.222 40 L C 2.483 179.404 176.870 0.086 0.000 1.081 40 L CA 1.985 56.835 54.840 0.017 0.000 0.780 40 L CB -0.951 41.114 42.059 0.009 0.000 0.891 40 L HN 0.277 nan 8.230 nan 0.000 0.434 41 L N -0.353 120.904 121.223 0.057 0.000 2.151 41 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 41 L C 2.790 179.690 176.870 0.049 0.000 1.084 41 L CA 1.473 56.335 54.840 0.036 0.000 0.764 41 L CB -1.078 40.917 42.059 -0.107 0.000 0.891 41 L HN 0.419 nan 8.230 nan 0.000 0.435 42 A N 0.448 123.293 122.820 0.041 0.000 1.854 42 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 42 A C 2.453 180.131 177.584 0.155 0.000 1.192 42 A CA 1.577 53.651 52.037 0.061 0.000 0.611 42 A CB -1.119 17.896 19.000 0.025 0.000 0.832 42 A HN 0.411 nan 8.150 nan 0.000 0.442 43 G N -0.819 108.080 108.800 0.166 0.000 2.408 43 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 43 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 43 G C 1.779 176.906 174.900 0.379 0.000 1.150 43 G CA 1.263 46.511 45.100 0.247 0.000 0.776 43 G HN 0.458 nan 8.290 nan 0.000 0.542 44 S N 0.353 116.296 115.700 0.405 0.000 2.378 44 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 44 S C 1.566 176.473 174.600 0.511 0.000 1.037 44 S CA 1.108 59.605 58.200 0.494 0.000 1.069 44 S CB -0.464 63.079 63.200 0.571 0.000 1.006 44 S HN 0.410 nan 8.310 nan 0.000 0.423 45 Y N 1.039 121.516 120.300 0.294 0.000 2.550 45 Y HA 0.415 4.965 4.550 -0.000 0.000 0.351 45 Y C 1.047 177.148 175.900 0.335 0.000 1.160 45 Y CA -0.396 57.939 58.100 0.392 0.000 1.337 45 Y CB -0.543 37.922 38.460 0.008 0.000 1.196 45 Y HN 0.174 nan 8.280 nan 0.000 0.498 46 L N -2.137 119.315 121.223 0.382 0.000 2.860 46 L HA 0.301 4.641 4.340 -0.000 0.000 0.251 46 L C 2.115 179.096 176.870 0.185 0.000 1.041 46 L CA 0.632 55.628 54.840 0.259 0.000 0.985 46 L CB -0.208 41.977 42.059 0.210 0.000 1.656 46 L HN 0.049 nan 8.230 nan 0.000 0.526 47 A N -0.393 122.528 122.820 0.169 0.000 1.929 47 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 47 A C 2.002 179.544 177.584 -0.070 0.000 1.176 47 A CA 1.685 53.743 52.037 0.036 0.000 0.628 47 A CB -0.627 18.333 19.000 -0.067 0.000 0.816 47 A HN 0.203 nan 8.150 nan 0.000 0.444 48 V N 0.871 120.737 119.914 -0.081 0.000 2.220 48 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 48 V C 2.393 178.375 176.094 -0.186 0.000 1.049 48 V CA 2.163 64.317 62.300 -0.245 0.000 1.003 48 V CB -1.076 30.410 31.823 -0.562 0.000 0.634 48 V HN 0.752 nan 8.190 nan 0.000 0.444 49 L N -0.116 121.059 121.223 -0.080 0.000 2.740 49 L HA 0.142 4.482 4.340 -0.000 0.000 0.242 49 L C 1.654 178.533 176.870 0.014 0.000 1.175 49 L CA 1.890 56.727 54.840 -0.006 0.000 0.859 49 L CB -1.181 40.951 42.059 0.122 0.000 0.992 49 L HN 0.161 nan 8.230 nan 0.000 0.454 50 A N -1.151 121.669 122.820 -0.001 0.000 2.192 50 A HA 0.245 4.565 4.320 -0.000 0.000 0.208 50 A C 2.081 179.641 177.584 -0.039 0.000 1.220 50 A CA 0.077 52.131 52.037 0.028 0.000 0.900 50 A CB 0.145 19.210 19.000 0.108 0.000 0.937 50 A HN 0.416 nan 8.150 nan 0.000 0.487 51 E N -0.636 119.506 120.200 -0.097 0.000 2.364 51 E HA 0.027 4.376 4.350 -0.000 0.000 0.203 51 E C 1.789 178.305 176.600 -0.139 0.000 0.888 51 E CA 0.155 56.476 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 1.531 121.937 120.500 -0.156 0.000 2.234 52 R HA -0.166 4.174 4.340 -0.000 0.000 0.262 52 R C 0.998 177.229 176.300 -0.117 0.000 1.150 52 R CA 1.873 57.878 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 -1.344 107.399 108.800 -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 -1.341 173.513 174.900 -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 2.656 125.426 122.820 -0.083 0.000 2.489 54 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 54 A C -2.505 175.029 177.584 -0.083 0.000 1.004 54 A CA -0.765 51.225 52.037 -0.079 0.000 0.626 54 A CB 0.150 19.101 19.000 -0.083 0.000 1.345 54 A HN 0.135 nan 8.150 nan 0.000 0.447 55 P HA 0.114 nan 4.420 nan 0.000 0.240 55 P C 0.748 177.989 177.300 -0.097 0.000 1.186 55 P CA 1.461 64.518 63.100 -0.072 0.000 0.755 55 P CB -0.281 31.387 31.700 -0.055 0.000 0.870 56 G N -0.269 108.457 108.800 -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 0.260 175.041 174.900 -0.199 0.000 1.189 56 G CA -0.103 44.890 45.100 -0.178 0.000 0.881 56 G HN 0.272 nan 8.290 nan 0.000 0.535 57 A N -0.050 122.601 122.820 -0.280 0.000 2.297 57 A HA 0.144 4.463 4.320 -0.000 0.000 0.279 57 A C 1.548 179.012 177.584 -0.201 0.000 1.219 57 A CA 0.515 52.401 52.037 -0.253 0.000 0.827 57 A CB -0.208 18.575 19.000 -0.363 0.000 1.129 57 A HN 0.721 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 -0.023 4.316 4.340 -0.000 0.000 0.218 58 Q C 0.395 176.304 176.000 -0.152 0.000 0.983 58 Q CA 0.249 55.982 55.803 -0.117 0.000 0.920 58 Q CB -0.611 28.095 28.738 -0.053 0.000 0.973 58 Q HN 0.602 nan 8.270 nan 0.000 0.528 59 L N 1.373 122.459 121.223 -0.228 0.000 2.994 59 L HA -0.027 4.313 4.340 -0.000 0.000 0.256 59 L C 1.103 177.817 176.870 -0.260 0.000 1.315 59 L CA -0.108 54.558 54.840 -0.290 0.000 1.143 59 L CB -0.450 41.336 42.059 -0.456 0.000 1.530 59 L HN 0.295 nan 8.230 nan 0.000 0.422 60 I N -5.486 114.951 120.570 -0.221 0.000 4.009 60 I HA 0.322 4.492 4.170 -0.000 0.000 0.331 60 I C 0.366 176.321 176.117 -0.270 0.000 1.462 60 I CA -0.199 60.962 61.300 -0.231 0.000 1.117 60 I CB 0.101 37.998 38.000 -0.171 0.000 1.091 60 I HN 0.146 nan 8.210 nan 0.000 0.410 61 T N -0.189 114.205 114.554 -0.266 0.000 2.991 61 T HA 0.534 4.884 4.350 -0.000 0.000 0.303 61 T C 0.116 174.659 174.700 -0.261 0.000 1.015 61 T CA -0.181 61.765 62.100 -0.257 0.000 1.007 61 T CB 1.648 70.446 68.868 -0.117 0.000 1.034 61 T HN 0.169 nan 8.240 nan 0.000 0.446 62 Y N 2.269 122.438 120.300 -0.218 0.000 2.128 62 Y HA -0.030 4.519 4.550 -0.001 0.000 0.284 62 Y C -0.603 175.138 175.900 -0.265 0.000 1.154 62 Y CA 1.100 58.939 58.100 -0.435 0.000 1.149 62 Y CB -1.768 36.211 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 1.359 178.729 177.300 0.116 0.000 1.172 63 P CA 1.974 65.124 63.100 0.083 0.000 0.759 63 P CB -0.163 31.578 31.700 0.067 0.000 0.843 64 R N -0.332 120.223 120.500 0.092 0.000 2.167 64 R HA 0.451 4.791 4.340 -0.000 0.000 0.201 64 R C 2.222 178.663 176.300 0.234 0.000 1.024 64 R CA 0.994 57.184 56.100 0.150 0.000 1.053 64 R CB -1.456 28.880 30.300 0.060 0.000 0.987 64 R HN 0.184 nan 8.270 nan 0.000 0.493 65 A N 1.357 124.273 122.820 0.161 0.000 1.940 65 A HA 0.024 4.343 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 1.345 53.550 52.037 0.279 0.000 0.631 65 A CB -0.481 18.631 19.000 0.187 0.000 0.814 65 A HN 0.434 nan 8.150 nan 0.000 0.446 66 L N -1.442 119.991 121.223 0.350 0.000 1.941 66 L HA -0.270 4.070 4.340 -0.000 0.000 0.224 66 L C 2.641 179.713 176.870 0.336 0.000 1.081 66 L CA 2.328 57.372 54.840 0.339 0.000 0.784 66 L CB -0.841 41.408 42.059 0.317 0.000 0.894 66 L HN 0.860 nan 8.230 nan 0.000 0.436 67 W N -0.050 121.365 121.300 0.193 0.000 2.336 67 W HA -0.298 4.362 4.660 -0.000 0.000 0.277 67 W C 2.209 178.866 176.519 0.229 0.000 1.211 67 W CA 1.439 58.891 57.345 0.178 0.000 1.187 67 W CB -0.328 29.227 29.460 0.158 0.000 1.132 67 W HN 0.447 nan 8.180 nan 0.000 0.562 68 W N 1.477 122.775 121.300 -0.002 0.000 2.481 68 W HA -0.033 4.627 4.660 -0.000 0.000 0.293 68 W C 2.606 179.068 176.519 -0.095 0.000 1.201 68 W CA 2.223 59.508 57.345 -0.101 0.000 1.328 68 W CB -0.824 28.651 29.460 0.025 0.000 1.112 68 W HN -0.322 nan 8.180 nan 0.000 0.546 69 S N 0.708 116.300 115.700 -0.180 0.000 2.359 69 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 69 S C 1.835 176.200 174.600 -0.391 0.000 1.035 69 S CA 1.961 59.896 58.200 -0.442 0.000 1.018 69 S CB -0.858 62.309 63.200 -0.055 0.000 0.876 69 S HN 0.152 nan 8.310 nan 0.000 0.448 70 V N 1.812 121.589 119.914 -0.229 0.000 2.233 70 V HA -0.208 3.912 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 2.457 64.632 62.300 -0.209 0.000 1.010 70 V CB -1.524 30.241 31.823 -0.096 0.000 0.637 70 V HN 0.719 nan 8.190 nan 0.000 0.444 71 E N -0.154 119.720 120.200 -0.544 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 2.344 58.406 56.400 -0.565 0.000 0.801 71 E CB -1.462 27.852 29.700 -0.644 0.000 0.746 71 E HN 0.700 nan 8.360 nan 0.000 0.450 72 T N 0.255 114.480 114.554 -0.549 0.000 2.652 72 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 72 T C 2.400 176.889 174.700 -0.352 0.000 1.039 72 T CA 2.010 63.800 62.100 -0.516 0.000 1.153 72 T CB -0.580 67.739 68.868 -0.915 0.000 0.863 72 T HN 0.636 nan 8.240 nan 0.000 0.428 73 A N 1.320 123.940 122.820 -0.332 0.000 1.940 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 73 A C 2.465 179.995 177.584 -0.091 0.000 1.176 73 A CA 2.057 53.989 52.037 -0.174 0.000 0.631 73 A CB -1.127 17.796 19.000 -0.130 0.000 0.814 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 T N -0.465 114.002 114.554 -0.145 0.000 3.085 74 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 74 T C 0.902 175.474 174.700 -0.213 0.000 1.127 74 T CA 1.301 63.300 62.100 -0.167 0.000 1.103 74 T CB -0.590 68.155 68.868 -0.206 0.000 0.921 74 T HN 1.161 nan 8.240 nan 0.000 0.510 75 T N 0.699 115.123 114.554 -0.215 0.000 3.247 75 T HA -0.173 4.177 4.350 -0.000 0.000 0.434 75 T C 0.507 175.071 174.700 -0.225 0.000 0.770 75 T CA 0.510 62.489 62.100 -0.201 0.000 2.236 75 T CB -1.835 66.946 68.868 -0.145 0.000 1.678 75 T HN 0.212 nan 8.240 nan 0.000 0.645 76 V N 2.044 121.782 119.914 -0.292 0.000 3.473 76 V HA 0.490 4.609 4.120 -0.000 0.000 0.253 76 V C 2.169 178.056 176.094 -0.345 0.000 1.340 76 V CA 0.384 62.470 62.300 -0.357 0.000 1.103 76 V CB -0.019 31.489 31.823 -0.526 0.000 0.881 76 V HN 1.828 nan 8.190 nan 0.000 0.451 77 G N 0.651 109.278 108.800 -0.287 0.000 2.247 77 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 77 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 77 G C 0.199 175.040 174.900 -0.097 0.000 0.852 77 G CA 0.786 45.794 45.100 -0.154 0.000 1.281 77 G HN 0.351 nan 8.290 nan 0.000 0.378 78 Y N 0.274 120.569 120.300 -0.010 0.000 2.224 78 Y HA 0.114 4.664 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 1.901 60.030 58.100 0.049 0.000 1.182 78 Y CB -0.132 38.398 38.460 0.116 0.000 0.983 78 Y HN 1.373 nan 8.280 nan 0.000 0.524 79 G N -0.508 108.440 108.800 0.247 0.000 2.234 79 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.235 79 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.235 79 G C 1.131 176.211 174.900 0.300 0.000 0.997 79 G CA 0.573 45.773 45.100 0.167 0.000 0.623 79 G HN 0.473 nan 8.290 nan 0.000 0.514 80 D N 0.552 121.147 120.400 0.325 0.000 2.265 80 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 80 D C 1.007 177.497 176.300 0.316 0.000 0.977 80 D CA 1.205 55.382 54.000 0.295 0.000 0.871 80 D CB 0.177 41.161 40.800 0.306 0.000 0.925 80 D HN 0.558 nan 8.370 nan 0.000 0.485 81 L N -0.660 120.804 121.223 0.402 0.000 2.506 81 L HA 0.452 4.792 4.340 -0.000 0.000 0.257 81 L C -1.472 175.684 176.870 0.477 0.000 0.964 81 L CA -1.356 53.673 54.840 0.315 0.000 0.836 81 L CB 2.324 44.535 42.059 0.254 0.000 1.384 81 L HN 0.074 nan 8.230 nan 0.000 0.410 82 Y N 0.926 121.200 120.300 -0.043 0.000 2.638 82 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 82 Y C -3.207 172.569 175.900 -0.208 0.000 1.182 82 Y CA -2.304 55.766 58.100 -0.049 0.000 1.102 82 Y CB 0.561 39.083 38.460 0.103 0.000 1.343 82 Y HN 0.238 nan 8.280 nan 0.000 0.463 83 P HA 0.352 nan 4.420 nan 0.000 0.277 83 P C -0.017 177.259 177.300 -0.040 0.000 1.240 83 P CA -0.352 62.636 63.100 -0.187 0.000 0.798 83 P CB 2.511 34.130 31.700 -0.135 0.000 0.979 84 V N -0.709 119.152 119.914 -0.088 0.000 3.497 84 V HA 0.084 4.203 4.120 -0.000 0.000 0.272 84 V C 0.749 176.841 176.094 -0.003 0.000 1.474 84 V CA 0.337 62.620 62.300 -0.028 0.000 1.025 84 V CB -0.291 31.479 31.823 -0.089 0.000 0.820 84 V HN 0.471 nan 8.190 nan 0.000 0.437 85 T N 2.240 116.786 114.554 -0.014 0.000 2.851 85 T HA 0.293 4.643 4.350 -0.000 0.000 0.298 85 T C 1.060 175.828 174.700 0.113 0.000 0.977 85 T CA -0.060 62.053 62.100 0.022 0.000 1.126 85 T CB 1.990 70.868 68.868 0.015 0.000 0.916 85 T HN 0.080 nan 8.240 nan 0.000 0.529 86 L N 2.763 124.069 121.223 0.138 0.000 2.021 86 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 86 L C 2.133 179.284 176.870 0.469 0.000 1.074 86 L CA 1.843 56.844 54.840 0.268 0.000 0.760 86 L CB -0.617 41.603 42.059 0.269 0.000 0.889 86 L HN 0.769 nan 8.230 nan 0.000 0.433 87 W N -0.636 120.671 121.300 0.012 0.000 2.354 87 W HA -0.155 4.504 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 0.561 57.920 57.345 0.022 0.000 1.290 87 W CB -0.691 28.778 29.460 0.015 0.000 1.152 87 W HN 0.385 nan 8.180 nan 0.000 0.489 88 G N 0.566 109.518 108.800 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 1.498 176.472 174.900 0.123 0.000 1.119 88 G CA 0.772 45.932 45.100 0.101 0.000 0.751 88 G HN 0.219 nan 8.290 nan 0.000 0.574 89 R N -0.668 119.923 120.500 0.151 0.000 2.115 89 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 89 R C 2.614 178.998 176.300 0.140 0.000 1.100 89 R CA 0.869 57.065 56.100 0.161 0.000 0.980 89 R CB -0.760 29.627 30.300 0.145 0.000 0.875 89 R HN 0.402 nan 8.270 nan 0.000 0.445 90 C N 0.398 119.749 119.300 0.086 0.000 2.455 90 C HA -0.084 4.376 4.460 -0.000 0.000 0.281 90 C C 2.782 177.799 174.990 0.045 0.000 1.237 90 C CA 0.692 59.705 59.018 -0.009 0.000 1.726 90 C CB -0.723 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 1.594 121.560 119.914 0.087 0.000 2.428 91 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 91 V C 2.552 178.803 176.094 0.261 0.000 1.080 91 V CA 2.321 64.722 62.300 0.169 0.000 1.083 91 V CB -1.384 30.585 31.823 0.243 0.000 0.665 91 V HN 0.663 nan 8.190 nan 0.000 0.461 92 A N -0.364 122.675 122.820 0.364 0.000 1.845 92 A HA -0.168 4.151 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 2.082 54.333 52.037 0.356 0.000 0.616 92 A CB -0.890 18.394 19.000 0.474 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 0.082 0.000 2.233 93 V HA -0.319 3.800 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 2.385 64.699 62.300 0.023 0.000 1.032 93 V CB -0.817 31.014 31.823 0.013 0.000 0.645 93 V HN 0.385 nan 8.190 nan 0.000 0.446 94 V N -0.634 119.277 119.914 -0.005 0.000 2.219 94 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 94 V C 2.418 178.487 176.094 -0.043 0.000 1.053 94 V CA 2.387 64.674 62.300 -0.022 0.000 1.009 94 V CB -0.594 31.221 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 -0.056 0.000 2.944 95 V HA -0.330 3.790 4.120 -0.000 0.000 0.265 95 V C 2.013 178.016 176.094 -0.151 0.000 1.125 95 V CA 2.397 64.621 62.300 -0.126 0.000 1.145 95 V CB -0.254 31.425 31.823 -0.241 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 2.258 57.497 55.300 -0.102 0.000 1.151 96 M CB -0.306 32.249 32.600 -0.074 0.000 1.299 96 M HN 0.361 nan 8.290 nan 0.000 0.431 97 V N -0.210 119.677 119.914 -0.044 0.000 2.278 97 V HA -0.289 3.830 4.120 -0.000 0.000 0.251 97 V C 2.208 178.285 176.094 -0.029 0.000 1.062 97 V CA 2.136 64.418 62.300 -0.030 0.000 1.038 97 V CB -1.877 29.930 31.823 -0.026 0.000 0.646 97 V HN 0.498 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 -0.173 4.147 4.320 -0.000 0.000 0.222 98 A C 2.437 179.995 177.584 -0.042 0.000 1.199 98 A CA 3.012 55.017 52.037 -0.052 0.000 0.657 98 A CB -1.714 17.247 19.000 -0.065 0.000 0.823 98 A HN 0.937 nan 8.150 nan 0.000 0.463 99 G N -0.426 108.366 108.800 -0.014 0.000 2.404 99 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.213 99 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.213 99 G C 1.506 176.501 174.900 0.158 0.000 1.189 99 G CA 0.878 46.031 45.100 0.090 0.000 0.796 99 G HN 0.511 nan 8.290 nan 0.000 0.532 100 I N 0.810 121.418 120.570 0.064 0.000 2.315 100 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 100 I C 2.813 178.969 176.117 0.065 0.000 1.125 100 I CA 1.311 62.642 61.300 0.052 0.000 1.392 100 I CB -0.459 37.544 38.000 0.006 0.000 1.065 100 I HN 0.107 nan 8.210 nan 0.000 0.424 101 T N -0.348 114.226 114.554 0.033 0.000 2.755 101 T HA -0.130 4.220 4.350 -0.000 0.000 0.251 101 T C 2.117 176.812 174.700 -0.009 0.000 1.044 101 T CA 1.581 63.687 62.100 0.010 0.000 1.154 101 T CB -0.196 68.663 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 2.400 102 S HA -0.192 4.278 4.470 -0.000 0.000 0.234 102 S C 1.755 176.223 174.600 -0.221 0.000 1.049 102 S CA 1.518 59.615 58.200 -0.171 0.000 1.039 102 S CB -0.721 62.319 63.200 -0.266 0.000 0.856 102 S HN 0.397 nan 8.310 nan 0.000 0.465 103 F N 1.737 121.651 119.950 -0.061 0.000 2.335 103 F HA 0.290 4.817 4.527 -0.000 0.000 0.296 103 F C 2.650 178.424 175.800 -0.044 0.000 1.091 103 F CA 0.428 58.393 58.000 -0.059 0.000 1.399 103 F CB -1.059 37.905 39.000 -0.060 0.000 1.067 103 F HN 0.350 nan 8.300 nan 0.000 0.520 104 G N 0.240 109.123 108.800 0.138 0.000 2.446 104 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 104 G HA3 -0.261 3.699 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 0.975 46.124 45.100 0.082 0.000 0.771 104 G HN 0.246 nan 8.290 nan 0.000 0.551 105 L N 0.268 121.505 121.223 0.023 0.000 1.990 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 105 L C 3.120 180.002 176.870 0.021 0.000 1.072 105 L CA 1.283 56.130 54.840 0.012 0.000 0.755 105 L CB -0.567 41.472 42.059 -0.032 0.000 0.889 105 L HN 0.119 nan 8.230 nan 0.000 0.432 106 V N -1.298 118.609 119.914 -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 2.327 64.615 62.300 -0.019 0.000 1.070 106 V CB -0.916 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 -0.465 114.135 114.554 0.077 0.000 2.812 107 T HA -0.023 4.326 4.350 -0.000 0.000 0.264 107 T C 2.045 176.799 174.700 0.091 0.000 1.042 107 T CA 1.340 63.487 62.100 0.078 0.000 1.140 107 T CB -0.234 68.676 68.868 0.071 0.000 0.870 107 T HN 0.583 nan 8.240 nan 0.000 0.445 108 A N 1.691 124.568 122.820 0.094 0.000 1.851 108 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 108 A C 2.636 180.332 177.584 0.187 0.000 1.195 108 A CA 2.182 54.287 52.037 0.113 0.000 0.622 108 A CB -1.400 17.657 19.000 0.096 0.000 0.831 108 A HN 0.518 nan 8.150 nan 0.000 0.444 109 A N -0.592 122.366 122.820 0.230 0.000 1.881 109 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 109 A C 2.068 179.949 177.584 0.494 0.000 1.215 109 A CA 2.159 54.456 52.037 0.434 0.000 0.648 109 A CB -0.863 18.344 19.000 0.346 0.000 0.832 109 A HN 0.473 nan 8.150 nan 0.000 0.455 110 L N -0.578 120.849 121.223 0.340 0.000 2.083 110 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 110 L C 2.993 179.835 176.870 -0.046 0.000 1.083 110 L CA 1.824 56.739 54.840 0.125 0.000 0.752 110 L CB -0.805 41.247 42.059 -0.012 0.000 0.899 110 L HN 0.429 nan 8.230 nan 0.000 0.433 111 A N -1.125 121.730 122.820 0.057 0.000 1.972 111 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 111 A C 2.486 180.131 177.584 0.102 0.000 1.169 111 A CA 2.295 54.379 52.037 0.079 0.000 0.635 111 A CB -0.931 18.122 19.000 0.089 0.000 0.810 111 A HN 0.515 nan 8.150 nan 0.000 0.446 112 T N -4.944 109.672 114.554 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 1.230 63.336 62.100 0.009 0.000 1.141 112 T CB -0.467 68.348 68.868 -0.089 0.000 0.881 112 T HN 0.552 nan 8.240 nan 0.000 0.461 113 W N 0.419 121.615 121.300 -0.173 0.000 2.747 113 W HA 0.219 4.879 4.660 -0.000 0.000 0.244 113 W C 0.588 177.130 176.519 0.038 0.000 1.270 113 W CA -0.223 56.983 57.345 -0.231 0.000 1.333 113 W CB -0.370 28.764 29.460 -0.543 0.000 1.139 113 W HN 0.227 nan 8.180 nan 0.000 0.662 114 F N -1.900 117.969 119.950 -0.134 0.000 2.717 114 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 114 F C 1.799 177.480 175.800 -0.197 0.000 1.113 114 F CA 0.104 57.973 58.000 -0.218 0.000 1.319 114 F CB -0.645 38.323 39.000 -0.054 0.000 1.097 114 F HN -0.284 nan 8.300 nan 0.000 0.595 115 V N -0.894 119.038 119.914 0.030 0.000 3.174 115 V HA 0.083 4.203 4.120 -0.000 0.000 0.254 115 V C 2.209 178.240 176.094 -0.104 0.000 1.120 115 V CA 1.293 63.570 62.300 -0.038 0.000 1.114 115 V CB -0.583 31.225 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 -0.157 0.000 3.262 116 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.222 116 G HA3 -0.037 3.922 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 -0.046 44.942 45.100 -0.188 0.000 1.032 116 G HN 0.242 nan 8.290 nan 0.000 0.502 117 R N 0.153 120.540 120.500 -0.188 0.000 2.647 117 R HA 0.107 4.446 4.340 -0.000 0.000 0.295 117 R C 0.669 176.886 176.300 -0.138 0.000 1.267 117 R CA 0.038 56.025 56.100 -0.188 0.000 1.386 117 R CB 0.255 30.399 30.300 -0.261 0.000 1.309 117 R HN 0.741 nan 8.270 nan 0.000 0.692 118 E N -0.898 119.238 120.200 -0.107 0.000 2.413 118 E HA -0.010 4.340 4.350 -0.000 0.000 0.203 118 E C 0.606 177.164 176.600 -0.070 0.000 0.957 118 E CA -0.195 56.156 56.400 -0.082 0.000 0.950 118 E CB 0.228 29.888 29.700 -0.068 0.000 0.957 118 E HN 0.283 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