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 2qto_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 0.000 177.547 177.584 -0.062 0.000 1.274 23 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 23 A CB 0.000 18.827 19.000 -0.289 0.000 0.831 24 L N -1.204 119.939 121.223 -0.134 0.000 2.453 24 L HA 0.238 4.578 4.340 -0.000 0.000 0.190 24 L C 2.329 179.243 176.870 0.073 0.000 1.093 24 L CA 2.185 57.005 54.840 -0.033 0.000 0.834 24 L CB -0.758 41.277 42.059 -0.040 0.000 1.090 24 L HN 1.018 nan 8.230 nan 0.000 0.489 25 H N -1.578 117.523 119.070 0.051 0.000 2.353 25 H HA -0.281 4.275 4.556 -0.000 0.000 0.298 25 H C 1.934 177.384 175.328 0.202 0.000 1.103 25 H CA 2.039 58.124 56.048 0.062 0.000 1.293 25 H CB -1.657 28.089 29.762 -0.027 0.000 1.372 25 H HN 0.593 nan 8.280 nan 0.000 0.501 26 W N 1.057 122.808 121.300 0.751 0.000 2.467 26 W HA -0.015 4.645 4.660 -0.000 0.000 0.275 26 W C 2.827 179.377 176.519 0.052 0.000 1.239 26 W CA 1.292 58.791 57.345 0.255 0.000 1.266 26 W CB 0.231 29.825 29.460 0.224 0.000 1.112 26 W HN 0.460 nan 8.180 nan 0.000 0.576 27 R N -0.589 120.069 120.500 0.264 0.000 2.175 27 R HA 0.246 4.586 4.340 -0.000 0.000 0.202 27 R C 1.720 178.051 176.300 0.052 0.000 1.018 27 R CA 0.936 57.089 56.100 0.087 0.000 1.029 27 R CB -1.172 29.162 30.300 0.056 0.000 0.959 27 R HN 0.133 nan 8.270 nan 0.000 0.480 28 A N 1.119 123.988 122.820 0.081 0.000 1.930 28 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 28 A C 2.729 180.328 177.584 0.026 0.000 1.175 28 A CA 1.720 53.784 52.037 0.044 0.000 0.627 28 A CB -0.699 18.333 19.000 0.055 0.000 0.815 28 A HN 0.821 nan 8.150 nan 0.000 0.443 29 A N -0.333 122.521 122.820 0.056 0.000 1.855 29 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 29 A C 2.460 180.012 177.584 -0.052 0.000 1.191 29 A CA 1.846 53.892 52.037 0.014 0.000 0.613 29 A CB -1.525 17.517 19.000 0.070 0.000 0.829 29 A HN 0.782 nan 8.150 nan 0.000 0.442 30 G N -0.592 108.167 108.800 -0.068 0.000 2.475 30 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 30 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 30 G C 1.601 176.445 174.900 -0.093 0.000 1.125 30 G CA 1.540 46.572 45.100 -0.113 0.000 0.755 30 G HN 0.848 nan 8.290 nan 0.000 0.565 31 A N 0.683 123.464 122.820 -0.065 0.000 1.970 31 A HA 0.511 4.830 4.320 -0.000 0.000 0.216 31 A C 2.716 180.259 177.584 -0.069 0.000 1.170 31 A CA 1.643 53.644 52.037 -0.060 0.000 0.645 31 A CB -0.445 18.531 19.000 -0.040 0.000 0.816 31 A HN 0.666 nan 8.150 nan 0.000 0.447 32 A N 0.046 122.823 122.820 -0.072 0.000 1.969 32 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 32 A C 2.389 179.896 177.584 -0.128 0.000 1.169 32 A CA 2.275 54.259 52.037 -0.088 0.000 0.635 32 A CB -1.191 17.760 19.000 -0.081 0.000 0.810 32 A HN 0.703 nan 8.150 nan 0.000 0.445 33 T N -2.926 111.539 114.554 -0.148 0.000 2.904 33 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 33 T C 1.632 176.250 174.700 -0.137 0.000 1.059 33 T CA 1.341 63.332 62.100 -0.182 0.000 1.137 33 T CB -0.582 68.169 68.868 -0.194 0.000 0.879 33 T HN 0.058 nan 8.240 nan 0.000 0.467 34 V N 1.180 121.029 119.914 -0.109 0.000 2.515 34 V HA -0.001 4.119 4.120 -0.000 0.000 0.250 34 V C 2.512 178.556 176.094 -0.084 0.000 1.058 34 V CA 1.188 63.434 62.300 -0.089 0.000 1.064 34 V CB -0.736 31.042 31.823 -0.076 0.000 0.675 34 V HN 0.373 nan 8.190 nan 0.000 0.461 35 L N -0.466 120.706 121.223 -0.085 0.000 2.156 35 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 35 L C 2.068 178.887 176.870 -0.085 0.000 1.095 35 L CA 1.564 56.358 54.840 -0.077 0.000 0.770 35 L CB -0.555 41.463 42.059 -0.069 0.000 0.914 35 L HN 0.273 nan 8.230 nan 0.000 0.439 36 L N -1.420 119.738 121.223 -0.109 0.000 2.056 36 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 36 L C 2.383 179.195 176.870 -0.095 0.000 1.078 36 L CA 1.603 56.373 54.840 -0.116 0.000 0.749 36 L CB -0.648 41.305 42.059 -0.176 0.000 0.901 36 L HN 0.066 nan 8.230 nan 0.000 0.433 37 V N -0.022 119.836 119.914 -0.093 0.000 2.332 37 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 37 V C 2.508 178.556 176.094 -0.077 0.000 1.055 37 V CA 2.233 64.487 62.300 -0.076 0.000 1.038 37 V CB -0.462 31.318 31.823 -0.073 0.000 0.651 37 V HN 0.438 nan 8.190 nan 0.000 0.450 38 I N -0.738 119.785 120.570 -0.078 0.000 2.118 38 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 38 I C 2.485 178.559 176.117 -0.071 0.000 1.070 38 I CA 1.577 62.831 61.300 -0.078 0.000 1.327 38 I CB -0.576 37.383 38.000 -0.068 0.000 1.034 38 I HN 0.157 nan 8.210 nan 0.000 0.405 39 V N 1.182 121.059 119.914 -0.062 0.000 2.407 39 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 39 V C 2.335 178.406 176.094 -0.038 0.000 1.055 39 V CA 1.638 63.910 62.300 -0.047 0.000 1.049 39 V CB -0.182 31.610 31.823 -0.051 0.000 0.662 39 V HN 0.302 nan 8.190 nan 0.000 0.455 40 L N -1.017 120.177 121.223 -0.050 0.000 1.976 40 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 40 L C 2.443 179.312 176.870 -0.002 0.000 1.071 40 L CA 1.799 56.620 54.840 -0.031 0.000 0.746 40 L CB -0.723 41.315 42.059 -0.035 0.000 0.890 40 L HN 0.291 nan 8.230 nan 0.000 0.432 41 L N -0.272 120.911 121.223 -0.066 0.000 2.042 41 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 41 L C 2.880 179.640 176.870 -0.183 0.000 1.076 41 L CA 1.413 56.143 54.840 -0.184 0.000 0.749 41 L CB -0.897 40.991 42.059 -0.284 0.000 0.893 41 L HN 0.290 nan 8.230 nan 0.000 0.432 42 A N 0.330 123.094 122.820 -0.095 0.000 1.930 42 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 42 A C 2.408 180.045 177.584 0.089 0.000 1.175 42 A CA 1.579 53.603 52.037 -0.021 0.000 0.627 42 A CB -1.051 17.933 19.000 -0.027 0.000 0.815 42 A HN 0.436 nan 8.150 nan 0.000 0.443 43 G N -0.636 108.224 108.800 0.099 0.000 2.404 43 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 43 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 43 G C 1.820 176.917 174.900 0.328 0.000 1.174 43 G CA 1.260 46.469 45.100 0.183 0.000 0.780 43 G HN 0.474 nan 8.290 nan 0.000 0.537 44 S N 0.217 116.129 115.700 0.352 0.000 2.353 44 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 44 S C 2.116 177.061 174.600 0.576 0.000 1.035 44 S CA 1.330 59.830 58.200 0.500 0.000 1.025 44 S CB -0.443 63.070 63.200 0.522 0.000 0.902 44 S HN 0.425 nan 8.310 nan 0.000 0.440 45 Y N 0.477 120.925 120.300 0.246 0.000 2.516 45 Y HA 0.196 4.746 4.550 -0.000 0.000 0.291 45 Y C 1.898 177.951 175.900 0.255 0.000 1.131 45 Y CA -0.445 57.837 58.100 0.303 0.000 1.281 45 Y CB -0.472 38.026 38.460 0.063 0.000 1.013 45 Y HN 0.159 nan 8.280 nan 0.000 0.554 46 L N -0.691 120.728 121.223 0.326 0.000 2.202 46 L HA 0.122 4.462 4.340 -0.000 0.000 0.205 46 L C 2.355 179.325 176.870 0.167 0.000 1.083 46 L CA 1.369 56.331 54.840 0.203 0.000 0.790 46 L CB -0.779 41.363 42.059 0.139 0.000 0.942 46 L HN 0.059 nan 8.230 nan 0.000 0.452 47 A N -1.214 121.722 122.820 0.192 0.000 1.930 47 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 47 A C 2.244 179.829 177.584 0.002 0.000 1.175 47 A CA 1.765 53.856 52.037 0.090 0.000 0.627 47 A CB -0.907 18.138 19.000 0.076 0.000 0.815 47 A HN 0.231 nan 8.150 nan 0.000 0.443 48 V N 0.698 120.626 119.914 0.024 0.000 2.233 48 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 48 V C 2.580 178.623 176.094 -0.085 0.000 1.050 48 V CA 2.172 64.405 62.300 -0.112 0.000 1.010 48 V CB -1.001 30.627 31.823 -0.324 0.000 0.637 48 V HN 0.768 nan 8.190 nan 0.000 0.444 49 L N 0.758 121.980 121.223 -0.003 0.000 2.353 49 L HA 0.090 4.430 4.340 -0.000 0.000 0.220 49 L C 2.161 179.054 176.870 0.039 0.000 1.133 49 L CA 2.110 56.962 54.840 0.019 0.000 0.798 49 L CB -1.494 40.609 42.059 0.073 0.000 0.922 49 L HN 0.127 nan 8.230 nan 0.000 0.445 50 A N -0.748 122.104 122.820 0.054 0.000 1.970 50 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 50 A C 2.202 179.808 177.584 0.036 0.000 1.170 50 A CA 1.168 53.261 52.037 0.093 0.000 0.645 50 A CB -0.233 18.847 19.000 0.133 0.000 0.816 50 A HN 0.531 nan 8.150 nan 0.000 0.447 51 E N -1.124 119.060 120.200 -0.027 0.000 2.372 51 E HA 0.046 4.396 4.350 -0.000 0.000 0.201 51 E C 2.012 178.562 176.600 -0.083 0.000 0.938 51 E CA -0.066 56.291 56.400 -0.071 0.000 0.944 51 E CB -0.049 29.571 29.700 -0.134 0.000 0.937 51 E HN 0.534 nan 8.360 nan 0.000 0.495 52 R N 0.636 121.082 120.500 -0.090 0.000 2.119 52 R HA -0.127 4.212 4.340 -0.000 0.000 0.246 52 R C 1.911 178.165 176.300 -0.077 0.000 1.146 52 R CA 1.689 57.727 56.100 -0.103 0.000 0.962 52 R CB -0.243 29.986 30.300 -0.118 0.000 0.863 52 R HN 0.083 nan 8.270 nan 0.000 0.442 53 G N -1.425 107.341 108.800 -0.056 0.000 3.233 53 G HA2 0.366 4.326 3.960 -0.000 0.000 0.227 53 G HA3 0.366 4.326 3.960 -0.000 0.000 0.227 53 G C -0.350 174.523 174.900 -0.044 0.000 1.175 53 G CA 0.225 45.298 45.100 -0.045 0.000 0.781 53 G HN 0.393 nan 8.290 nan 0.000 0.542 54 A N 0.414 123.203 122.820 -0.052 0.000 2.299 54 A HA 0.746 5.066 4.320 -0.000 0.000 0.332 54 A C -2.306 175.245 177.584 -0.054 0.000 1.131 54 A CA -1.499 50.508 52.037 -0.050 0.000 0.844 54 A CB 0.861 19.831 19.000 -0.050 0.000 1.251 54 A HN 0.023 nan 8.150 nan 0.000 0.486 55 P HA 0.301 nan 4.420 nan 0.000 0.235 55 P C 0.018 177.285 177.300 -0.055 0.000 1.720 55 P CA 0.643 63.716 63.100 -0.045 0.000 1.003 55 P CB -0.136 31.545 31.700 -0.033 0.000 1.968 56 G N -0.173 108.580 108.800 -0.079 0.000 2.690 56 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 56 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 56 G C -0.798 174.006 174.900 -0.161 0.000 1.403 56 G CA -0.543 44.488 45.100 -0.114 0.000 0.864 56 G HN 0.289 nan 8.290 nan 0.000 0.480 57 A N -0.188 122.484 122.820 -0.247 0.000 2.567 57 A HA 0.189 4.509 4.320 -0.000 0.000 0.236 57 A C 1.202 178.646 177.584 -0.234 0.000 1.088 57 A CA 0.481 52.344 52.037 -0.290 0.000 0.776 57 A CB 0.006 18.685 19.000 -0.535 0.000 1.033 57 A HN 0.738 nan 8.150 nan 0.000 0.513 58 Q N -0.241 119.454 119.800 -0.176 0.000 2.541 58 Q HA 0.006 4.346 4.340 -0.000 0.000 0.216 58 Q C -0.108 175.817 176.000 -0.126 0.000 0.968 58 Q CA 0.091 55.823 55.803 -0.117 0.000 0.989 58 Q CB -0.701 28.002 28.738 -0.058 0.000 0.991 58 Q HN 0.637 nan 8.270 nan 0.000 0.549 59 L N 1.680 122.785 121.223 -0.197 0.000 2.697 59 L HA -0.006 4.334 4.340 -0.000 0.000 0.239 59 L C 1.144 177.902 176.870 -0.186 0.000 1.430 59 L CA 0.212 54.923 54.840 -0.216 0.000 1.193 59 L CB -0.571 41.269 42.059 -0.365 0.000 1.516 59 L HN 0.385 nan 8.230 nan 0.000 0.439 60 I N -3.898 116.573 120.570 -0.165 0.000 4.526 60 I HA 0.214 4.384 4.170 -0.000 0.000 0.330 60 I C 0.582 176.562 176.117 -0.228 0.000 1.323 60 I CA -0.205 60.986 61.300 -0.181 0.000 1.218 60 I CB 0.957 38.874 38.000 -0.138 0.000 1.233 60 I HN 0.175 nan 8.210 nan 0.000 0.430 61 T N -2.973 111.463 114.554 -0.197 0.000 2.908 61 T HA 0.480 4.830 4.350 -0.000 0.000 0.290 61 T C 0.331 174.918 174.700 -0.188 0.000 1.034 61 T CA -0.477 61.489 62.100 -0.225 0.000 1.010 61 T CB 1.613 70.426 68.868 -0.092 0.000 1.068 61 T HN 0.105 nan 8.240 nan 0.000 0.481 62 Y N 1.371 121.619 120.300 -0.087 0.000 2.114 62 Y HA 0.128 4.678 4.550 -0.000 0.000 0.284 62 Y C -0.689 175.245 175.900 0.057 0.000 1.143 62 Y CA 0.917 58.953 58.100 -0.106 0.000 1.135 62 Y CB -2.134 36.105 38.460 -0.368 0.000 0.980 62 Y HN 0.518 nan 8.280 nan 0.000 0.499 63 P HA -0.116 nan 4.420 nan 0.000 0.229 63 P C 1.374 178.802 177.300 0.213 0.000 1.150 63 P CA 2.160 65.378 63.100 0.198 0.000 0.765 63 P CB -0.150 31.626 31.700 0.127 0.000 0.783 64 R N -0.685 119.939 120.500 0.206 0.000 2.225 64 R HA 0.468 4.808 4.340 -0.000 0.000 0.194 64 R C 2.116 178.624 176.300 0.345 0.000 0.957 64 R CA 0.981 57.237 56.100 0.260 0.000 1.042 64 R CB -1.370 29.021 30.300 0.152 0.000 1.004 64 R HN 0.209 nan 8.270 nan 0.000 0.509 65 A N 1.099 124.096 122.820 0.294 0.000 1.968 65 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 65 A C 2.321 180.187 177.584 0.469 0.000 1.169 65 A CA 1.191 53.458 52.037 0.384 0.000 0.638 65 A CB -0.313 18.876 19.000 0.316 0.000 0.812 65 A HN 0.406 nan 8.150 nan 0.000 0.446 66 L N -1.507 119.961 121.223 0.408 0.000 2.046 66 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 66 L C 2.644 179.715 176.870 0.336 0.000 1.077 66 L CA 1.664 56.711 54.840 0.345 0.000 0.747 66 L CB -0.607 41.644 42.059 0.320 0.000 0.896 66 L HN 0.824 nan 8.230 nan 0.000 0.432 67 W N 0.225 121.648 121.300 0.206 0.000 2.402 67 W HA -0.266 4.394 4.660 -0.000 0.000 0.286 67 W C 2.287 178.942 176.519 0.228 0.000 1.221 67 W CA 0.992 58.449 57.345 0.186 0.000 1.257 67 W CB -0.331 29.232 29.460 0.172 0.000 1.120 67 W HN 0.340 nan 8.180 nan 0.000 0.551 68 W N 2.172 123.457 121.300 -0.026 0.000 2.381 68 W HA -0.136 4.524 4.660 -0.000 0.000 0.301 68 W C 2.547 178.991 176.519 -0.126 0.000 1.205 68 W CA 2.707 59.969 57.345 -0.137 0.000 1.285 68 W CB -0.745 28.724 29.460 0.014 0.000 1.133 68 W HN -0.290 nan 8.180 nan 0.000 0.521 69 S N 0.698 116.252 115.700 -0.243 0.000 2.353 69 S HA -0.248 4.221 4.470 -0.000 0.000 0.222 69 S C 1.866 176.223 174.600 -0.405 0.000 1.035 69 S CA 2.173 60.096 58.200 -0.460 0.000 1.025 69 S CB -1.027 62.104 63.200 -0.114 0.000 0.902 69 S HN 0.164 nan 8.310 nan 0.000 0.440 70 V N 1.778 121.545 119.914 -0.246 0.000 2.287 70 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 70 V C 2.424 178.298 176.094 -0.367 0.000 1.053 70 V CA 2.038 64.210 62.300 -0.213 0.000 1.027 70 V CB -0.730 31.045 31.823 -0.080 0.000 0.646 70 V HN 0.509 nan 8.190 nan 0.000 0.447 71 E N -0.094 119.756 120.200 -0.584 0.000 2.118 71 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 71 E C 2.170 178.489 176.600 -0.468 0.000 0.992 71 E CA 1.950 57.981 56.400 -0.616 0.000 0.804 71 E CB -0.037 29.256 29.700 -0.677 0.000 0.741 71 E HN 0.668 nan 8.360 nan 0.000 0.458 72 T N -0.340 113.885 114.554 -0.548 0.000 2.939 72 T HA 0.109 4.459 4.350 -0.000 0.000 0.254 72 T C 1.764 176.266 174.700 -0.331 0.000 1.041 72 T CA 0.716 62.525 62.100 -0.485 0.000 1.142 72 T CB -0.003 68.377 68.868 -0.813 0.000 0.874 72 T HN 0.255 nan 8.240 nan 0.000 0.452 73 A N 1.454 124.090 122.820 -0.306 0.000 1.969 73 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 73 A C 2.382 179.926 177.584 -0.067 0.000 1.169 73 A CA 1.608 53.556 52.037 -0.147 0.000 0.635 73 A CB -0.998 17.941 19.000 -0.101 0.000 0.810 73 A HN 0.450 nan 8.150 nan 0.000 0.445 74 T N -0.068 114.402 114.554 -0.140 0.000 3.055 74 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 74 T C 1.211 175.773 174.700 -0.230 0.000 1.111 74 T CA 1.649 63.626 62.100 -0.205 0.000 1.118 74 T CB -0.598 68.132 68.868 -0.229 0.000 0.909 74 T HN 1.272 nan 8.240 nan 0.000 0.501 75 T N -0.369 114.059 114.554 -0.210 0.000 4.146 75 T HA -0.212 4.138 4.350 -0.000 0.000 0.336 75 T C 1.035 175.605 174.700 -0.217 0.000 0.762 75 T CA 0.587 62.574 62.100 -0.188 0.000 1.914 75 T CB -2.633 66.152 68.868 -0.138 0.000 1.897 75 T HN 0.264 nan 8.240 nan 0.000 0.862 76 V N 0.853 120.591 119.914 -0.294 0.000 2.323 76 V HA 0.284 4.404 4.120 -0.000 0.000 0.244 76 V C 2.491 178.364 176.094 -0.369 0.000 1.041 76 V CA 1.440 63.514 62.300 -0.376 0.000 1.025 76 V CB -1.318 30.169 31.823 -0.560 0.000 0.656 76 V HN 1.923 nan 8.190 nan 0.000 0.451 77 G N -0.478 108.119 108.800 -0.339 0.000 2.296 77 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.263 77 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.263 77 G C 0.067 174.913 174.900 -0.091 0.000 0.887 77 G CA 0.680 45.679 45.100 -0.167 0.000 1.318 77 G HN 0.374 nan 8.290 nan 0.000 0.403 78 Y N 0.146 120.465 120.300 0.032 0.000 2.145 78 Y HA 0.170 4.720 4.550 -0.000 0.000 0.286 78 Y C 2.753 178.723 175.900 0.116 0.000 1.145 78 Y CA 2.091 60.243 58.100 0.087 0.000 1.148 78 Y CB -0.143 38.407 38.460 0.150 0.000 0.981 78 Y HN 1.387 nan 8.280 nan 0.000 0.507 79 G N -0.824 108.176 108.800 0.334 0.000 2.231 79 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.206 79 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.206 79 G C 0.883 176.003 174.900 0.366 0.000 0.996 79 G CA 0.419 45.707 45.100 0.314 0.000 0.645 79 G HN 0.434 nan 8.290 nan 0.000 0.498 80 D N 0.431 121.031 120.400 0.334 0.000 2.310 80 D HA 0.125 4.765 4.640 -0.000 0.000 0.212 80 D C 0.931 177.359 176.300 0.213 0.000 0.965 80 D CA 0.878 55.034 54.000 0.260 0.000 0.879 80 D CB 0.295 41.256 40.800 0.269 0.000 0.921 80 D HN 0.520 nan 8.370 nan 0.000 0.510 81 L N -0.592 120.792 121.223 0.269 0.000 2.505 81 L HA 0.467 4.807 4.340 -0.000 0.000 0.259 81 L C -1.399 175.595 176.870 0.207 0.000 0.952 81 L CA -1.229 53.675 54.840 0.106 0.000 0.840 81 L CB 2.206 44.378 42.059 0.187 0.000 1.358 81 L HN 0.098 nan 8.230 nan 0.000 0.409 82 Y N 1.205 121.445 120.300 -0.099 0.000 2.732 82 Y HA 0.688 5.238 4.550 -0.000 0.000 0.342 82 Y C -3.191 172.539 175.900 -0.284 0.000 1.203 82 Y CA -2.104 55.900 58.100 -0.160 0.000 1.092 82 Y CB 0.735 39.230 38.460 0.058 0.000 1.345 82 Y HN 0.245 nan 8.280 nan 0.000 0.458 83 P HA 0.344 nan 4.420 nan 0.000 0.281 83 P C -0.199 177.158 177.300 0.095 0.000 1.249 83 P CA -0.401 62.634 63.100 -0.109 0.000 0.810 83 P CB 2.619 34.257 31.700 -0.102 0.000 1.008 84 V N 0.139 120.061 119.914 0.014 0.000 3.502 84 V HA 0.078 4.198 4.120 -0.000 0.000 0.288 84 V C 0.736 176.846 176.094 0.026 0.000 1.461 84 V CA 0.526 62.861 62.300 0.058 0.000 1.029 84 V CB 0.196 32.033 31.823 0.023 0.000 0.843 84 V HN 0.538 nan 8.190 nan 0.000 0.438 85 T N 0.962 115.524 114.554 0.013 0.000 2.909 85 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 85 T C 0.950 175.689 174.700 0.065 0.000 1.005 85 T CA -0.238 61.872 62.100 0.018 0.000 1.084 85 T CB 2.263 71.146 68.868 0.026 0.000 0.975 85 T HN 0.027 nan 8.240 nan 0.000 0.509 86 L N 1.234 122.475 121.223 0.029 0.000 2.017 86 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 86 L C 2.107 179.183 176.870 0.343 0.000 1.073 86 L CA 1.643 56.533 54.840 0.083 0.000 0.745 86 L CB -0.572 41.429 42.059 -0.098 0.000 0.894 86 L HN 0.761 nan 8.230 nan 0.000 0.432 87 W N -0.688 120.623 121.300 0.019 0.000 2.379 87 W HA -0.125 4.535 4.660 0.000 0.000 0.307 87 W C 2.279 178.819 176.519 0.034 0.000 1.200 87 W CA 0.392 57.753 57.345 0.027 0.000 1.297 87 W CB -0.505 28.966 29.460 0.020 0.000 1.140 87 W HN 0.351 nan 8.180 nan 0.000 0.507 88 G N 0.350 109.310 108.800 0.267 0.000 2.462 88 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 88 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 88 G C 1.433 176.417 174.900 0.140 0.000 1.121 88 G CA 0.602 45.775 45.100 0.122 0.000 0.758 88 G HN 0.221 nan 8.290 nan 0.000 0.559 89 R N -1.014 119.592 120.500 0.177 0.000 2.161 89 R HA 0.091 4.431 4.340 -0.000 0.000 0.213 89 R C 2.523 178.941 176.300 0.196 0.000 1.055 89 R CA 0.542 56.754 56.100 0.186 0.000 0.996 89 R CB -0.363 30.030 30.300 0.154 0.000 0.901 89 R HN 0.365 nan 8.270 nan 0.000 0.456 90 C N -0.117 119.306 119.300 0.205 0.000 2.473 90 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 90 C C 2.589 177.651 174.990 0.119 0.000 1.250 90 C CA 0.586 59.687 59.018 0.139 0.000 1.713 90 C CB -0.652 27.134 27.740 0.076 0.000 2.066 90 C HN 0.268 nan 8.230 nan 0.000 0.474 91 V N 1.744 121.736 119.914 0.132 0.000 2.313 91 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 91 V C 2.642 178.889 176.094 0.256 0.000 1.070 91 V CA 2.477 64.883 62.300 0.176 0.000 1.057 91 V CB -1.470 30.489 31.823 0.227 0.000 0.653 91 V HN 0.658 nan 8.190 nan 0.000 0.450 92 A N -0.444 122.599 122.820 0.372 0.000 1.849 92 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 92 A C 2.424 180.094 177.584 0.143 0.000 1.202 92 A CA 2.504 54.773 52.037 0.387 0.000 0.629 92 A CB -1.090 18.186 19.000 0.459 0.000 0.834 92 A HN 0.306 nan 8.150 nan 0.000 0.447 93 V N -0.358 119.629 119.914 0.121 0.000 2.250 93 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 93 V C 2.634 178.745 176.094 0.028 0.000 1.065 93 V CA 2.418 64.755 62.300 0.062 0.000 1.039 93 V CB -0.727 31.133 31.823 0.060 0.000 0.647 93 V HN 0.409 nan 8.190 nan 0.000 0.446 94 V N -0.163 119.771 119.914 0.033 0.000 2.231 94 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 94 V C 2.507 178.590 176.094 -0.019 0.000 1.054 94 V CA 2.407 64.711 62.300 0.007 0.000 1.015 94 V CB -0.760 31.069 31.823 0.010 0.000 0.638 94 V HN 0.565 nan 8.190 nan 0.000 0.444 95 V N -1.117 118.775 119.914 -0.037 0.000 2.594 95 V HA -0.284 3.835 4.120 -0.000 0.000 0.253 95 V C 2.134 178.154 176.094 -0.124 0.000 1.069 95 V CA 2.295 64.528 62.300 -0.111 0.000 1.082 95 V CB -0.370 31.317 31.823 -0.225 0.000 0.680 95 V HN 0.508 nan 8.190 nan 0.000 0.469 96 M N 0.550 120.093 119.600 -0.095 0.000 2.066 96 M HA -0.105 4.375 4.480 -0.000 0.000 0.259 96 M C 2.285 178.561 176.300 -0.040 0.000 1.074 96 M CA 3.007 58.262 55.300 -0.076 0.000 1.114 96 M CB -0.487 32.089 32.600 -0.041 0.000 1.306 96 M HN 0.496 nan 8.290 nan 0.000 0.411 97 V N -1.707 118.194 119.914 -0.022 0.000 2.490 97 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 97 V C 2.280 178.369 176.094 -0.008 0.000 1.061 97 V CA 1.654 63.949 62.300 -0.009 0.000 1.064 97 V CB -1.806 30.014 31.823 -0.004 0.000 0.670 97 V HN 0.435 nan 8.190 nan 0.000 0.461 98 A N 1.380 124.187 122.820 -0.022 0.000 1.948 98 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 98 A C 2.380 179.953 177.584 -0.019 0.000 1.177 98 A CA 2.318 54.337 52.037 -0.031 0.000 0.636 98 A CB -1.522 17.450 19.000 -0.047 0.000 0.815 98 A HN 0.741 nan 8.150 nan 0.000 0.449 99 G N -0.075 108.730 108.800 0.008 0.000 2.404 99 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 99 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 99 G C 1.531 176.552 174.900 0.201 0.000 1.189 99 G CA 1.003 46.172 45.100 0.115 0.000 0.789 99 G HN 0.470 nan 8.290 nan 0.000 0.533 100 I N 0.744 121.371 120.570 0.095 0.000 2.091 100 I HA -0.213 3.957 4.170 -0.000 0.000 0.239 100 I C 3.017 179.189 176.117 0.091 0.000 1.061 100 I CA 1.677 63.026 61.300 0.081 0.000 1.317 100 I CB -0.825 37.190 38.000 0.024 0.000 1.031 100 I HN 0.092 nan 8.210 nan 0.000 0.401 101 T N 0.399 114.981 114.554 0.047 0.000 2.622 101 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 101 T C 2.112 176.824 174.700 0.020 0.000 1.047 101 T CA 2.244 64.360 62.100 0.027 0.000 1.159 101 T CB -0.407 68.463 68.868 0.004 0.000 0.863 101 T HN 0.581 nan 8.240 nan 0.000 0.422 102 S N 0.790 116.480 115.700 -0.017 0.000 2.399 102 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 102 S C 1.796 176.323 174.600 -0.122 0.000 1.022 102 S CA 0.867 59.010 58.200 -0.095 0.000 0.983 102 S CB -0.836 62.259 63.200 -0.175 0.000 0.803 102 S HN 0.374 nan 8.310 nan 0.000 0.480 103 F N 2.558 122.491 119.950 -0.028 0.000 2.407 103 F HA 0.263 4.789 4.527 -0.000 0.000 0.299 103 F C 2.564 178.355 175.800 -0.015 0.000 1.097 103 F CA 0.372 58.358 58.000 -0.024 0.000 1.422 103 F CB -0.837 38.143 39.000 -0.033 0.000 1.067 103 F HN 0.382 nan 8.300 nan 0.000 0.539 104 G N -0.307 108.583 108.800 0.150 0.000 2.394 104 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 104 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 104 G C 1.746 176.682 174.900 0.060 0.000 1.165 104 G CA 0.452 45.604 45.100 0.087 0.000 0.784 104 G HN 0.267 nan 8.290 nan 0.000 0.535 105 L N 0.437 121.682 121.223 0.038 0.000 2.043 105 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 105 L C 3.006 179.901 176.870 0.041 0.000 1.075 105 L CA 0.947 55.804 54.840 0.028 0.000 0.752 105 L CB -0.187 41.875 42.059 0.006 0.000 0.891 105 L HN 0.113 nan 8.230 nan 0.000 0.432 106 V N -1.658 118.281 119.914 0.043 0.000 2.515 106 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 106 V C 2.396 178.539 176.094 0.081 0.000 1.058 106 V CA 2.076 64.415 62.300 0.066 0.000 1.064 106 V CB -0.673 31.180 31.823 0.050 0.000 0.675 106 V HN 0.472 nan 8.190 nan 0.000 0.461 107 T N 0.373 114.972 114.554 0.076 0.000 2.737 107 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 107 T C 2.107 176.810 174.700 0.006 0.000 1.038 107 T CA 1.580 63.708 62.100 0.046 0.000 1.144 107 T CB -0.333 68.566 68.868 0.052 0.000 0.866 107 T HN 0.561 nan 8.240 nan 0.000 0.434 108 A N 1.465 124.294 122.820 0.014 0.000 1.908 108 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 108 A C 2.627 180.184 177.584 -0.046 0.000 1.181 108 A CA 1.968 54.002 52.037 -0.004 0.000 0.627 108 A CB -1.145 17.865 19.000 0.017 0.000 0.818 108 A HN 0.507 nan 8.150 nan 0.000 0.445 109 A N -0.225 122.579 122.820 -0.025 0.000 1.883 109 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 109 A C 2.155 179.536 177.584 -0.337 0.000 1.186 109 A CA 1.667 53.636 52.037 -0.113 0.000 0.624 109 A CB -0.657 18.445 19.000 0.170 0.000 0.822 109 A HN 0.491 nan 8.150 nan 0.000 0.444 110 L N -0.979 120.149 121.223 -0.158 0.000 2.217 110 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 110 L C 2.971 179.567 176.870 -0.456 0.000 1.107 110 L CA 0.785 55.463 54.840 -0.270 0.000 0.783 110 L CB -0.441 41.512 42.059 -0.177 0.000 0.919 110 L HN 0.424 nan 8.230 nan 0.000 0.442 111 A N 0.128 122.804 122.820 -0.240 0.000 1.969 111 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 111 A C 2.420 179.948 177.584 -0.093 0.000 1.169 111 A CA 2.033 53.995 52.037 -0.126 0.000 0.635 111 A CB -0.736 18.238 19.000 -0.044 0.000 0.810 111 A HN 0.495 nan 8.150 nan 0.000 0.445 112 T N -5.433 109.035 114.554 -0.144 0.000 3.054 112 T HA -0.112 4.238 4.350 -0.000 0.000 0.259 112 T C 1.564 176.205 174.700 -0.098 0.000 1.092 112 T CA 1.028 63.080 62.100 -0.080 0.000 1.121 112 T CB -0.374 68.490 68.868 -0.007 0.000 0.912 112 T HN 0.574 nan 8.240 nan 0.000 0.489 113 W N 1.344 122.321 121.300 -0.540 0.000 2.402 113 W HA 0.159 4.819 4.660 -0.000 0.000 0.286 113 W C 1.100 177.571 176.519 -0.079 0.000 1.221 113 W CA -0.030 57.007 57.345 -0.514 0.000 1.257 113 W CB -0.553 28.354 29.460 -0.921 0.000 1.120 113 W HN 0.186 nan 8.180 nan 0.000 0.551 114 F N -0.495 119.267 119.950 -0.314 0.000 2.293 114 F HA -0.038 4.488 4.527 -0.000 0.000 0.297 114 F C 2.360 178.031 175.800 -0.214 0.000 1.089 114 F CA 0.742 58.519 58.000 -0.373 0.000 1.377 114 F CB -1.398 37.432 39.000 -0.283 0.000 1.051 114 F HN -0.301 nan 8.300 nan 0.000 0.511 115 V N -0.235 119.712 119.914 0.055 0.000 2.548 115 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 115 V C 2.416 178.517 176.094 0.012 0.000 1.055 115 V CA 1.741 64.053 62.300 0.021 0.000 1.065 115 V CB -1.272 30.563 31.823 0.020 0.000 0.681 115 V HN 0.376 nan 8.190 nan 0.000 0.462 116 G N 0.115 108.930 108.800 0.025 0.000 3.028 116 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.205 116 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.205 116 G C 0.834 175.749 174.900 0.024 0.000 1.182 116 G CA -0.144 44.982 45.100 0.044 0.000 0.860 116 G HN 0.424 nan 8.290 nan 0.000 0.507 117 R N 0.433 120.923 120.500 -0.017 0.000 2.835 117 R HA 0.128 4.468 4.340 -0.000 0.000 0.290 117 R C 0.686 176.961 176.300 -0.042 0.000 1.410 117 R CA -0.081 55.996 56.100 -0.038 0.000 1.590 117 R CB 0.381 30.626 30.300 -0.091 0.000 1.288 117 R HN 0.627 nan 8.270 nan 0.000 0.637 118 E N 0.139 120.327 120.200 -0.021 0.000 2.400 118 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 118 E C 0.392 176.981 176.600 -0.018 0.000 1.012 118 E CA -0.047 56.341 56.400 -0.021 0.000 0.875 118 E CB 0.327 30.020 29.700 -0.011 0.000 0.859 118 E HN 0.375 nan 8.360 nan 0.000 0.498 119 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 119 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 119 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 119 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481