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 2itd_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.582 174.600 -0.030 0.000 1.055 22 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 22 S CB 0.000 63.205 63.200 0.008 0.000 0.593 23 A N 2.972 125.762 122.820 -0.049 0.000 2.545 23 A HA 0.519 4.839 4.320 -0.000 0.000 0.253 23 A C 1.417 178.812 177.584 -0.315 0.000 1.074 23 A CA 0.263 52.167 52.037 -0.221 0.000 0.760 23 A CB -0.572 18.180 19.000 -0.414 0.000 1.005 23 A HN 1.295 nan 8.150 nan 0.000 0.506 24 L N 3.476 124.580 121.223 -0.199 0.000 2.011 24 L HA -0.374 3.966 4.340 -0.000 0.000 0.225 24 L C 2.412 179.210 176.870 -0.120 0.000 1.084 24 L CA 3.150 57.926 54.840 -0.105 0.000 0.791 24 L CB -0.842 41.204 42.059 -0.020 0.000 0.898 24 L HN 1.000 nan 8.230 nan 0.000 0.440 25 H N -2.629 116.384 119.070 -0.096 0.000 2.289 25 H HA -0.259 4.296 4.556 -0.000 0.000 0.294 25 H C 1.874 177.149 175.328 -0.089 0.000 1.095 25 H CA 2.113 58.055 56.048 -0.178 0.000 1.256 25 H CB -1.413 28.127 29.762 -0.371 0.000 1.359 25 H HN 0.562 nan 8.280 nan 0.000 0.487 26 W N 1.420 122.563 121.300 -0.261 0.000 2.392 26 W HA -0.047 4.613 4.660 -0.000 0.000 0.279 26 W C 2.551 178.983 176.519 -0.145 0.000 1.225 26 W CA 0.395 57.631 57.345 -0.182 0.000 1.233 26 W CB 0.079 29.383 29.460 -0.260 0.000 1.122 26 W HN 0.155 nan 8.180 nan 0.000 0.561 27 R N -0.089 120.461 120.500 0.082 0.000 2.062 27 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 27 R C 2.436 178.752 176.300 0.026 0.000 1.125 27 R CA 1.262 57.380 56.100 0.030 0.000 0.966 27 R CB -1.034 29.262 30.300 -0.007 0.000 0.861 27 R HN 0.101 nan 8.270 nan 0.000 0.433 28 A N 1.719 124.552 122.820 0.020 0.000 1.940 28 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 28 A C 2.407 180.000 177.584 0.016 0.000 1.176 28 A CA 1.841 53.884 52.037 0.010 0.000 0.631 28 A CB -0.650 18.353 19.000 0.006 0.000 0.814 28 A HN 0.409 nan 8.150 nan 0.000 0.446 29 A N -0.451 122.404 122.820 0.058 0.000 1.865 29 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 29 A C 2.492 180.087 177.584 0.018 0.000 1.191 29 A CA 2.183 54.259 52.037 0.065 0.000 0.623 29 A CB -1.560 17.558 19.000 0.198 0.000 0.826 29 A HN 0.796 nan 8.150 nan 0.000 0.444 30 G N -0.658 108.156 108.800 0.024 0.000 2.446 30 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.217 30 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.217 30 G C 1.807 176.690 174.900 -0.028 0.000 1.168 30 G CA 1.776 46.866 45.100 -0.017 0.000 0.771 30 G HN 0.908 nan 8.290 nan 0.000 0.551 31 A N 1.207 124.016 122.820 -0.020 0.000 1.917 31 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 31 A C 2.800 180.362 177.584 -0.038 0.000 1.182 31 A CA 2.662 54.684 52.037 -0.026 0.000 0.633 31 A CB -0.845 18.144 19.000 -0.019 0.000 0.819 31 A HN 0.940 nan 8.150 nan 0.000 0.448 32 A N -1.421 121.372 122.820 -0.045 0.000 2.014 32 A HA 0.018 4.337 4.320 -0.000 0.000 0.218 32 A C 2.224 179.746 177.584 -0.104 0.000 1.163 32 A CA 2.042 54.036 52.037 -0.071 0.000 0.652 32 A CB -0.901 18.053 19.000 -0.076 0.000 0.808 32 A HN 0.468 nan 8.150 nan 0.000 0.449 33 T N -0.700 113.797 114.554 -0.096 0.000 2.896 33 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 33 T C 1.863 176.514 174.700 -0.082 0.000 1.050 33 T CA 1.295 63.326 62.100 -0.113 0.000 1.140 33 T CB -0.285 68.528 68.868 -0.091 0.000 0.877 33 T HN 0.134 nan 8.240 nan 0.000 0.457 34 V N 1.448 121.326 119.914 -0.060 0.000 2.270 34 V HA -0.092 4.027 4.120 -0.000 0.000 0.245 34 V C 2.439 178.507 176.094 -0.044 0.000 1.043 34 V CA 1.231 63.503 62.300 -0.045 0.000 1.014 34 V CB -0.685 31.116 31.823 -0.037 0.000 0.645 34 V HN 0.269 nan 8.190 nan 0.000 0.447 35 L N -0.445 120.751 121.223 -0.046 0.000 2.013 35 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 35 L C 2.294 179.137 176.870 -0.046 0.000 1.073 35 L CA 2.039 56.855 54.840 -0.041 0.000 0.753 35 L CB -0.743 41.291 42.059 -0.041 0.000 0.890 35 L HN 0.344 nan 8.230 nan 0.000 0.432 36 L N -1.369 119.810 121.223 -0.074 0.000 2.042 36 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 36 L C 2.334 179.171 176.870 -0.055 0.000 1.076 36 L CA 1.772 56.560 54.840 -0.088 0.000 0.749 36 L CB -0.595 41.364 42.059 -0.167 0.000 0.893 36 L HN 0.097 nan 8.230 nan 0.000 0.432 37 V N -0.140 119.746 119.914 -0.048 0.000 2.407 37 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 37 V C 2.459 178.549 176.094 -0.006 0.000 1.055 37 V CA 2.168 64.456 62.300 -0.021 0.000 1.049 37 V CB -0.559 31.252 31.823 -0.020 0.000 0.662 37 V HN 0.465 nan 8.190 nan 0.000 0.455 38 I N -0.592 119.970 120.570 -0.012 0.000 2.286 38 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 38 I C 2.352 178.476 176.117 0.013 0.000 1.104 38 I CA 0.988 62.286 61.300 -0.004 0.000 1.397 38 I CB -0.391 37.601 38.000 -0.012 0.000 1.072 38 I HN 0.123 nan 8.210 nan 0.000 0.417 39 V N 1.147 121.067 119.914 0.010 0.000 2.407 39 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 39 V C 2.402 178.524 176.094 0.048 0.000 1.055 39 V CA 1.568 63.885 62.300 0.028 0.000 1.049 39 V CB -0.416 31.413 31.823 0.010 0.000 0.662 39 V HN 0.359 nan 8.190 nan 0.000 0.455 40 L N -0.876 120.365 121.223 0.030 0.000 2.017 40 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 40 L C 2.406 179.337 176.870 0.101 0.000 1.073 40 L CA 1.620 56.489 54.840 0.049 0.000 0.745 40 L CB -0.519 41.559 42.059 0.032 0.000 0.894 40 L HN 0.301 nan 8.230 nan 0.000 0.432 41 L N -0.515 120.756 121.223 0.080 0.000 1.994 41 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 41 L C 2.886 179.830 176.870 0.124 0.000 1.071 41 L CA 1.279 56.174 54.840 0.091 0.000 0.745 41 L CB -0.790 41.291 42.059 0.037 0.000 0.892 41 L HN 0.232 nan 8.230 nan 0.000 0.431 42 A N 0.340 123.219 122.820 0.098 0.000 1.933 42 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 42 A C 2.395 180.111 177.584 0.221 0.000 1.175 42 A CA 1.670 53.786 52.037 0.132 0.000 0.628 42 A CB -1.254 17.796 19.000 0.084 0.000 0.814 42 A HN 0.461 nan 8.150 nan 0.000 0.444 43 G N -0.646 108.277 108.800 0.205 0.000 2.440 43 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 43 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 43 G C 1.830 176.950 174.900 0.367 0.000 1.154 43 G CA 1.332 46.599 45.100 0.278 0.000 0.767 43 G HN 0.485 nan 8.290 nan 0.000 0.552 44 S N -0.397 115.515 115.700 0.353 0.000 2.356 44 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 44 S C 1.968 176.802 174.600 0.390 0.000 1.032 44 S CA 1.301 59.733 58.200 0.387 0.000 1.005 44 S CB -0.434 62.981 63.200 0.359 0.000 0.867 44 S HN 0.524 nan 8.310 nan 0.000 0.449 45 Y N 2.018 122.469 120.300 0.252 0.000 2.163 45 Y HA -0.042 4.508 4.550 -0.000 0.000 0.288 45 Y C 1.912 177.933 175.900 0.201 0.000 1.136 45 Y CA 1.320 59.576 58.100 0.260 0.000 1.147 45 Y CB -0.364 38.154 38.460 0.097 0.000 0.987 45 Y HN 0.129 nan 8.280 nan 0.000 0.509 46 L N -0.494 120.874 121.223 0.243 0.000 2.093 46 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 46 L C 2.761 179.645 176.870 0.023 0.000 1.085 46 L CA 0.925 55.823 54.840 0.097 0.000 0.755 46 L CB -0.956 41.199 42.059 0.161 0.000 0.904 46 L HN 0.328 nan 8.230 nan 0.000 0.435 47 A N 0.006 122.861 122.820 0.059 0.000 1.865 47 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 47 A C 2.346 179.841 177.584 -0.148 0.000 1.191 47 A CA 2.055 54.046 52.037 -0.077 0.000 0.623 47 A CB -0.980 17.908 19.000 -0.186 0.000 0.826 47 A HN 0.161 nan 8.150 nan 0.000 0.444 48 V N -0.323 119.503 119.914 -0.147 0.000 2.332 48 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 48 V C 2.527 178.495 176.094 -0.209 0.000 1.055 48 V CA 2.087 64.242 62.300 -0.241 0.000 1.038 48 V CB -0.833 30.741 31.823 -0.416 0.000 0.651 48 V HN 0.583 nan 8.190 nan 0.000 0.450 49 L N 0.561 121.661 121.223 -0.206 0.000 2.042 49 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 49 L C 2.366 179.162 176.870 -0.124 0.000 1.076 49 L CA 2.426 57.148 54.840 -0.197 0.000 0.749 49 L CB -0.781 41.121 42.059 -0.261 0.000 0.893 49 L HN 0.242 nan 8.230 nan 0.000 0.432 50 A N -1.439 121.330 122.820 -0.085 0.000 1.930 50 A HA -0.064 4.255 4.320 -0.000 0.000 0.215 50 A C 2.118 179.697 177.584 -0.008 0.000 1.176 50 A CA 1.146 53.181 52.037 -0.003 0.000 0.632 50 A CB -0.356 18.698 19.000 0.091 0.000 0.819 50 A HN 0.473 nan 8.150 nan 0.000 0.445 51 E N 0.273 120.427 120.200 -0.077 0.000 2.170 51 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 51 E C 0.490 177.035 176.600 -0.092 0.000 0.981 51 E CA 0.125 56.466 56.400 -0.097 0.000 0.830 51 E CB -0.145 29.452 29.700 -0.172 0.000 0.775 51 E HN 0.462 nan 8.360 nan 0.000 0.470 52 R N 0.162 120.597 120.500 -0.107 0.000 2.489 52 R HA 0.182 4.522 4.340 -0.000 0.000 0.287 52 R C 0.941 177.206 176.300 -0.060 0.000 1.053 52 R CA 0.947 56.990 56.100 -0.095 0.000 1.036 52 R CB 0.425 30.659 30.300 -0.111 0.000 0.966 52 R HN 0.328 nan 8.270 nan 0.000 0.432 53 G N 0.978 109.749 108.800 -0.048 0.000 2.231 53 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.206 53 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.206 53 G C -0.118 174.770 174.900 -0.020 0.000 0.996 53 G CA -0.131 44.953 45.100 -0.027 0.000 0.645 53 G HN 0.803 nan 8.290 nan 0.000 0.498 54 A N 1.349 124.152 122.820 -0.029 0.000 2.253 54 A HA 0.771 5.090 4.320 -0.000 0.000 0.316 54 A C -2.089 175.476 177.584 -0.032 0.000 1.327 54 A CA -1.285 50.738 52.037 -0.023 0.000 0.917 54 A CB 0.644 19.631 19.000 -0.023 0.000 1.162 54 A HN 0.108 nan 8.150 nan 0.000 0.535 55 P HA 0.263 nan 4.420 nan 0.000 0.262 55 P C 1.164 178.447 177.300 -0.027 0.000 1.182 55 P CA 1.806 64.892 63.100 -0.024 0.000 0.761 55 P CB 0.706 32.398 31.700 -0.015 0.000 0.795 56 G N 1.817 110.596 108.800 -0.035 0.000 2.205 56 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 56 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 56 G C 0.483 175.343 174.900 -0.068 0.000 0.980 56 G CA -0.000 45.076 45.100 -0.040 0.000 0.632 56 G HN 0.874 nan 8.290 nan 0.000 0.533 57 A N -0.195 122.578 122.820 -0.079 0.000 2.511 57 A HA 0.616 4.936 4.320 -0.000 0.000 0.242 57 A C 1.051 178.549 177.584 -0.143 0.000 1.069 57 A CA 1.343 53.308 52.037 -0.120 0.000 0.763 57 A CB 0.309 19.242 19.000 -0.112 0.000 1.001 57 A HN 0.528 nan 8.150 nan 0.000 0.498 58 Q N 0.662 120.344 119.800 -0.197 0.000 2.245 58 Q HA 0.138 4.477 4.340 -0.000 0.000 0.236 58 Q C -0.175 175.706 176.000 -0.198 0.000 0.842 58 Q CA -0.213 55.481 55.803 -0.183 0.000 0.945 58 Q CB 0.399 29.018 28.738 -0.198 0.000 1.122 58 Q HN 0.614 nan 8.270 nan 0.000 0.506 59 L N 2.531 123.593 121.223 -0.268 0.000 2.583 59 L HA 0.190 4.530 4.340 -0.000 0.000 0.239 59 L C 0.377 177.088 176.870 -0.265 0.000 1.347 59 L CA 0.450 55.103 54.840 -0.312 0.000 1.246 59 L CB -0.259 41.480 42.059 -0.534 0.000 1.496 59 L HN 0.193 nan 8.230 nan 0.000 0.413 60 I N -1.910 118.532 120.570 -0.214 0.000 4.050 60 I HA 0.354 4.524 4.170 -0.000 0.000 0.327 60 I C -0.246 175.695 176.117 -0.293 0.000 1.473 60 I CA -0.145 61.014 61.300 -0.236 0.000 1.124 60 I CB 0.175 38.068 38.000 -0.179 0.000 1.129 60 I HN 0.307 nan 8.210 nan 0.000 0.428 61 T N -3.673 110.715 114.554 -0.277 0.000 2.912 61 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 61 T C 0.301 174.839 174.700 -0.269 0.000 1.052 61 T CA -0.516 61.396 62.100 -0.312 0.000 0.996 61 T CB 1.625 70.417 68.868 -0.126 0.000 1.070 61 T HN 0.140 nan 8.240 nan 0.000 0.465 62 Y N 1.115 121.445 120.300 0.049 0.000 2.097 62 Y HA 0.001 4.551 4.550 -0.000 0.000 0.282 62 Y C -0.618 175.353 175.900 0.119 0.000 1.152 62 Y CA 1.436 59.589 58.100 0.089 0.000 1.136 62 Y CB -2.074 36.446 38.460 0.100 0.000 0.975 62 Y HN 0.504 nan 8.280 nan 0.000 0.498 63 P HA -0.253 nan 4.420 nan 0.000 0.213 63 P C 1.184 178.617 177.300 0.223 0.000 1.170 63 P CA 2.476 65.694 63.100 0.197 0.000 0.902 63 P CB -0.191 31.588 31.700 0.132 0.000 0.789 64 R N -0.225 120.388 120.500 0.188 0.000 2.148 64 R HA 0.028 4.368 4.340 -0.000 0.000 0.227 64 R C 2.073 178.578 176.300 0.341 0.000 1.103 64 R CA 1.536 57.796 56.100 0.267 0.000 0.983 64 R CB -1.354 29.056 30.300 0.183 0.000 0.874 64 R HN 0.042 nan 8.270 nan 0.000 0.451 65 A N 1.926 124.895 122.820 0.248 0.000 1.902 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 65 A C 2.164 180.023 177.584 0.457 0.000 1.181 65 A CA 1.190 53.407 52.037 0.300 0.000 0.623 65 A CB -0.442 18.661 19.000 0.171 0.000 0.818 65 A HN 0.351 nan 8.150 nan 0.000 0.443 66 L N -0.736 120.709 121.223 0.371 0.000 2.083 66 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 66 L C 2.282 179.355 176.870 0.338 0.000 1.083 66 L CA 2.093 57.128 54.840 0.325 0.000 0.752 66 L CB -0.586 41.634 42.059 0.269 0.000 0.899 66 L HN 0.721 nan 8.230 nan 0.000 0.433 67 W N -0.906 120.507 121.300 0.189 0.000 2.388 67 W HA -0.273 4.387 4.660 -0.000 0.000 0.294 67 W C 2.152 178.776 176.519 0.174 0.000 1.212 67 W CA 1.091 58.531 57.345 0.158 0.000 1.271 67 W CB -0.758 28.794 29.460 0.153 0.000 1.126 67 W HN 0.470 nan 8.180 nan 0.000 0.535 68 W N 3.030 124.324 121.300 -0.009 0.000 2.338 68 W HA -0.275 4.385 4.660 -0.000 0.000 0.304 68 W C 2.858 179.296 176.519 -0.135 0.000 1.212 68 W CA 3.664 60.917 57.345 -0.153 0.000 1.264 68 W CB -0.792 28.663 29.460 -0.008 0.000 1.142 68 W HN -0.052 nan 8.180 nan 0.000 0.512 69 S N -0.146 115.388 115.700 -0.277 0.000 2.382 69 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 69 S C 1.786 176.116 174.600 -0.450 0.000 1.027 69 S CA 1.663 59.511 58.200 -0.586 0.000 0.991 69 S CB -1.094 62.063 63.200 -0.072 0.000 0.823 69 S HN 0.161 nan 8.310 nan 0.000 0.469 70 V N 3.769 123.522 119.914 -0.269 0.000 2.307 70 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 70 V C 2.907 178.784 176.094 -0.362 0.000 1.045 70 V CA 2.088 64.266 62.300 -0.203 0.000 1.024 70 V CB -0.934 30.866 31.823 -0.038 0.000 0.651 70 V HN 0.803 nan 8.190 nan 0.000 0.449 71 E N -0.366 119.463 120.200 -0.618 0.000 2.265 71 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 71 E C 1.911 178.198 176.600 -0.522 0.000 0.996 71 E CA 1.726 57.731 56.400 -0.659 0.000 0.832 71 E CB -0.475 28.693 29.700 -0.887 0.000 0.756 71 E HN 0.536 nan 8.360 nan 0.000 0.491 72 T N 0.894 115.087 114.554 -0.603 0.000 2.809 72 T HA 0.071 4.421 4.350 -0.000 0.000 0.260 72 T C 2.019 176.529 174.700 -0.316 0.000 1.039 72 T CA 1.107 62.893 62.100 -0.523 0.000 1.141 72 T CB -0.126 68.232 68.868 -0.849 0.000 0.869 72 T HN 0.382 nan 8.240 nan 0.000 0.437 73 A N 1.777 124.439 122.820 -0.263 0.000 1.969 73 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 73 A C 2.486 180.090 177.584 0.034 0.000 1.169 73 A CA 1.991 53.986 52.037 -0.069 0.000 0.635 73 A CB -0.963 18.033 19.000 -0.007 0.000 0.810 73 A HN 0.608 nan 8.150 nan 0.000 0.445 74 T N -3.862 110.635 114.554 -0.096 0.000 3.081 74 T HA 0.100 4.450 4.350 -0.000 0.000 0.255 74 T C 1.119 175.662 174.700 -0.262 0.000 1.113 74 T CA 1.639 63.592 62.100 -0.244 0.000 1.082 74 T CB -0.683 68.007 68.868 -0.297 0.000 0.939 74 T HN 1.490 nan 8.240 nan 0.000 0.506 75 T N -1.289 113.129 114.554 -0.227 0.000 6.157 75 T HA -0.265 4.085 4.350 -0.000 0.000 0.281 75 T C 1.133 175.683 174.700 -0.250 0.000 2.039 75 T CA 0.723 62.698 62.100 -0.207 0.000 3.312 75 T CB -2.768 66.012 68.868 -0.147 0.000 1.589 75 T HN 0.354 nan 8.240 nan 0.000 1.129 76 V N 1.641 121.354 119.914 -0.335 0.000 2.332 76 V HA 0.173 4.293 4.120 -0.000 0.000 0.248 76 V C 2.289 178.109 176.094 -0.458 0.000 1.055 76 V CA 2.062 64.107 62.300 -0.425 0.000 1.038 76 V CB -1.586 29.872 31.823 -0.609 0.000 0.651 76 V HN 2.010 nan 8.190 nan 0.000 0.450 77 G N -1.433 107.107 108.800 -0.434 0.000 2.912 77 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 77 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 77 G C -0.188 174.566 174.900 -0.244 0.000 0.352 77 G CA 0.670 45.610 45.100 -0.267 0.000 1.051 77 G HN 0.499 nan 8.290 nan 0.000 0.501 78 Y N 0.887 121.201 120.300 0.023 0.000 2.526 78 Y HA 0.360 4.910 4.550 -0.000 0.000 0.265 78 Y C 2.296 178.260 175.900 0.107 0.000 1.092 78 Y CA 0.321 58.464 58.100 0.071 0.000 1.277 78 Y CB 0.967 39.499 38.460 0.120 0.000 1.228 78 Y HN 1.586 nan 8.280 nan 0.000 0.507 79 G N 1.133 110.113 108.800 0.300 0.000 2.131 79 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.223 79 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.223 79 G C 0.410 175.521 174.900 0.352 0.000 0.990 79 G CA 0.573 45.864 45.100 0.318 0.000 0.671 79 G HN 0.474 nan 8.290 nan 0.000 0.521 80 D N -0.267 120.329 120.400 0.327 0.000 2.323 80 D HA 0.220 4.860 4.640 -0.000 0.000 0.209 80 D C 1.008 177.409 176.300 0.169 0.000 0.973 80 D CA 0.613 54.761 54.000 0.247 0.000 0.874 80 D CB 0.276 41.240 40.800 0.275 0.000 0.930 80 D HN 0.540 nan 8.370 nan 0.000 0.521 81 L N -0.124 121.230 121.223 0.218 0.000 2.513 81 L HA 0.469 4.809 4.340 -0.000 0.000 0.261 81 L C -1.661 175.322 176.870 0.188 0.000 0.945 81 L CA -1.343 53.527 54.840 0.049 0.000 0.848 81 L CB 2.052 44.202 42.059 0.152 0.000 1.334 81 L HN 0.009 nan 8.230 nan 0.000 0.407 82 Y N 1.467 121.789 120.300 0.037 0.000 2.592 82 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 82 Y C -3.062 172.755 175.900 -0.138 0.000 1.136 82 Y CA -2.509 55.626 58.100 0.059 0.000 1.042 82 Y CB 0.774 39.318 38.460 0.139 0.000 1.325 82 Y HN 0.274 nan 8.280 nan 0.000 0.457 83 P HA 0.174 nan 4.420 nan 0.000 0.275 83 P C 0.321 177.670 177.300 0.082 0.000 1.228 83 P CA -0.212 62.832 63.100 -0.093 0.000 0.786 83 P CB 2.334 33.990 31.700 -0.074 0.000 0.927 84 V N -1.025 118.898 119.914 0.014 0.000 3.477 84 V HA 0.194 4.314 4.120 -0.000 0.000 0.297 84 V C 0.676 176.783 176.094 0.022 0.000 1.433 84 V CA 0.529 62.865 62.300 0.059 0.000 1.052 84 V CB -0.416 31.433 31.823 0.044 0.000 0.895 84 V HN 0.675 nan 8.190 nan 0.000 0.438 85 T N -2.443 112.115 114.554 0.007 0.000 2.952 85 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 85 T C 0.767 175.459 174.700 -0.013 0.000 1.024 85 T CA 0.081 62.184 62.100 0.005 0.000 1.029 85 T CB 2.347 71.239 68.868 0.040 0.000 1.094 85 T HN 0.149 nan 8.240 nan 0.000 0.515 86 L N 0.283 121.453 121.223 -0.089 0.000 2.012 86 L HA 0.124 4.464 4.340 -0.000 0.000 0.210 86 L C 2.142 178.902 176.870 -0.182 0.000 1.073 86 L CA 1.606 56.322 54.840 -0.207 0.000 0.748 86 L CB -1.051 40.767 42.059 -0.402 0.000 0.891 86 L HN 0.858 nan 8.230 nan 0.000 0.431 87 W N -0.242 121.062 121.300 0.006 0.000 2.381 87 W HA 0.014 4.674 4.660 -0.000 0.000 0.301 87 W C 2.486 179.015 176.519 0.017 0.000 1.205 87 W CA 0.909 58.261 57.345 0.013 0.000 1.285 87 W CB -0.975 28.487 29.460 0.003 0.000 1.133 87 W HN 0.300 nan 8.180 nan 0.000 0.521 88 G N 0.772 109.692 108.800 0.201 0.000 2.446 88 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 88 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 88 G C 1.486 176.461 174.900 0.125 0.000 1.168 88 G CA 1.125 46.279 45.100 0.090 0.000 0.771 88 G HN 0.195 nan 8.290 nan 0.000 0.551 89 R N -0.824 119.737 120.500 0.101 0.000 2.096 89 R HA -0.034 4.305 4.340 -0.000 0.000 0.235 89 R C 2.660 179.036 176.300 0.126 0.000 1.127 89 R CA 1.094 57.263 56.100 0.115 0.000 0.968 89 R CB -0.674 29.659 30.300 0.056 0.000 0.861 89 R HN 0.384 nan 8.270 nan 0.000 0.440 90 C N -0.120 119.250 119.300 0.116 0.000 2.432 90 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 90 C C 2.676 177.776 174.990 0.183 0.000 1.249 90 C CA 0.563 59.661 59.018 0.133 0.000 1.725 90 C CB -0.546 27.299 27.740 0.174 0.000 2.028 90 C HN 0.306 nan 8.230 nan 0.000 0.477 91 V N 1.196 121.248 119.914 0.230 0.000 2.343 91 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 91 V C 2.666 178.932 176.094 0.287 0.000 1.051 91 V CA 2.207 64.658 62.300 0.251 0.000 1.036 91 V CB -1.203 30.780 31.823 0.266 0.000 0.654 91 V HN 0.617 nan 8.190 nan 0.000 0.451 92 A N -0.232 122.800 122.820 0.353 0.000 1.883 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 92 A C 2.391 180.071 177.584 0.159 0.000 1.186 92 A CA 2.237 54.494 52.037 0.366 0.000 0.624 92 A CB -0.761 18.494 19.000 0.426 0.000 0.822 92 A HN 0.347 nan 8.150 nan 0.000 0.444 93 V N -0.354 119.640 119.914 0.132 0.000 2.407 93 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 93 V C 2.561 178.692 176.094 0.062 0.000 1.055 93 V CA 1.978 64.325 62.300 0.077 0.000 1.049 93 V CB -0.727 31.135 31.823 0.064 0.000 0.662 93 V HN 0.388 nan 8.190 nan 0.000 0.455 94 V N -0.351 119.613 119.914 0.083 0.000 2.358 94 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 94 V C 2.400 178.517 176.094 0.038 0.000 1.047 94 V CA 1.781 64.119 62.300 0.064 0.000 1.035 94 V CB -0.366 31.508 31.823 0.085 0.000 0.658 94 V HN 0.419 nan 8.190 nan 0.000 0.452 95 V N -0.521 119.415 119.914 0.036 0.000 2.343 95 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 95 V C 2.354 178.417 176.094 -0.052 0.000 1.051 95 V CA 2.371 64.654 62.300 -0.029 0.000 1.036 95 V CB -0.624 31.132 31.823 -0.111 0.000 0.654 95 V HN 0.445 nan 8.190 nan 0.000 0.451 96 M N -0.519 119.055 119.600 -0.045 0.000 2.065 96 M HA -0.165 4.314 4.480 -0.000 0.000 0.259 96 M C 2.224 178.520 176.300 -0.007 0.000 1.069 96 M CA 1.756 57.032 55.300 -0.039 0.000 1.110 96 M CB -0.570 32.015 32.600 -0.026 0.000 1.328 96 M HN 0.209 nan 8.290 nan 0.000 0.405 97 V N 0.218 120.134 119.914 0.003 0.000 2.407 97 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 97 V C 2.553 178.649 176.094 0.005 0.000 1.055 97 V CA 1.937 64.242 62.300 0.008 0.000 1.049 97 V CB -1.197 30.634 31.823 0.013 0.000 0.662 97 V HN 0.526 nan 8.190 nan 0.000 0.455 98 A N 0.418 123.236 122.820 -0.004 0.000 1.872 98 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 98 A C 2.427 179.990 177.584 -0.034 0.000 1.187 98 A CA 1.746 53.770 52.037 -0.022 0.000 0.614 98 A CB -1.227 17.757 19.000 -0.026 0.000 0.826 98 A HN 0.491 nan 8.150 nan 0.000 0.442 99 G N 0.218 109.016 108.800 -0.005 0.000 2.459 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 99 G C 1.548 176.564 174.900 0.193 0.000 1.183 99 G CA 1.219 46.366 45.100 0.077 0.000 0.776 99 G HN 0.450 nan 8.290 nan 0.000 0.552 100 I N 0.676 121.324 120.570 0.130 0.000 2.163 100 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 100 I C 3.011 179.181 176.117 0.089 0.000 1.085 100 I CA 1.605 62.978 61.300 0.122 0.000 1.347 100 I CB -0.504 37.526 38.000 0.050 0.000 1.044 100 I HN 0.114 nan 8.210 nan 0.000 0.408 101 T N -0.112 114.462 114.554 0.035 0.000 2.788 101 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 101 T C 2.115 176.806 174.700 -0.015 0.000 1.044 101 T CA 1.650 63.755 62.100 0.008 0.000 1.139 101 T CB -0.093 68.772 68.868 -0.007 0.000 0.867 101 T HN 0.286 nan 8.240 nan 0.000 0.454 102 S N 0.799 116.460 115.700 -0.064 0.000 2.335 102 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 102 S C 1.668 176.179 174.600 -0.149 0.000 1.032 102 S CA 0.908 59.008 58.200 -0.167 0.000 0.985 102 S CB -0.518 62.476 63.200 -0.343 0.000 0.896 102 S HN 0.489 nan 8.310 nan 0.000 0.445 103 F N 1.623 121.564 119.950 -0.016 0.000 2.307 103 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 103 F C 2.415 178.208 175.800 -0.012 0.000 1.076 103 F CA 0.754 58.746 58.000 -0.013 0.000 1.383 103 F CB -0.330 38.656 39.000 -0.023 0.000 1.055 103 F HN 0.335 nan 8.300 nan 0.000 0.526 104 G N -0.847 108.036 108.800 0.139 0.000 2.683 104 G HA2 -0.053 3.906 3.960 -0.000 0.000 0.213 104 G HA3 -0.053 3.906 3.960 -0.000 0.000 0.213 104 G C 1.439 176.356 174.900 0.028 0.000 1.142 104 G CA 0.008 45.152 45.100 0.073 0.000 0.793 104 G HN 0.369 nan 8.290 nan 0.000 0.534 105 L N 0.312 121.543 121.223 0.012 0.000 2.307 105 L HA 0.177 4.517 4.340 -0.000 0.000 0.211 105 L C 2.622 179.486 176.870 -0.011 0.000 1.099 105 L CA 0.458 55.291 54.840 -0.012 0.000 0.816 105 L CB 0.157 42.203 42.059 -0.023 0.000 0.952 105 L HN 0.035 nan 8.230 nan 0.000 0.455 106 V N -0.539 119.385 119.914 0.017 0.000 2.307 106 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 106 V C 2.488 178.589 176.094 0.013 0.000 1.045 106 V CA 2.321 64.650 62.300 0.047 0.000 1.024 106 V CB -0.873 31.003 31.823 0.088 0.000 0.651 106 V HN 0.469 nan 8.190 nan 0.000 0.449 107 T N 0.656 115.224 114.554 0.023 0.000 2.737 107 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 107 T C 1.957 176.612 174.700 -0.075 0.000 1.040 107 T CA 1.785 63.879 62.100 -0.010 0.000 1.142 107 T CB -0.424 68.455 68.868 0.019 0.000 0.861 107 T HN 0.574 nan 8.240 nan 0.000 0.456 108 A N 0.796 123.571 122.820 -0.075 0.000 2.066 108 A HA 0.346 4.666 4.320 -0.000 0.000 0.218 108 A C 2.523 179.982 177.584 -0.208 0.000 1.157 108 A CA 1.471 53.439 52.037 -0.115 0.000 0.670 108 A CB -0.699 18.252 19.000 -0.083 0.000 0.804 108 A HN 0.504 nan 8.150 nan 0.000 0.453 109 A N -0.264 122.422 122.820 -0.224 0.000 1.898 109 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 109 A C 1.985 179.209 177.584 -0.600 0.000 1.183 109 A CA 1.140 52.917 52.037 -0.432 0.000 0.622 109 A CB -0.485 18.324 19.000 -0.318 0.000 0.824 109 A HN 0.417 nan 8.150 nan 0.000 0.444 110 L N -0.645 120.367 121.223 -0.353 0.000 2.362 110 L HA -0.105 4.234 4.340 -0.000 0.000 0.219 110 L C 2.806 179.312 176.870 -0.606 0.000 1.134 110 L CA 0.801 55.414 54.840 -0.380 0.000 0.807 110 L CB -0.245 41.641 42.059 -0.288 0.000 0.927 110 L HN 0.437 nan 8.230 nan 0.000 0.447 111 A N -0.797 121.803 122.820 -0.366 0.000 1.903 111 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 111 A C 2.311 179.773 177.584 -0.202 0.000 1.185 111 A CA 1.520 53.422 52.037 -0.225 0.000 0.628 111 A CB -0.611 18.310 19.000 -0.131 0.000 0.830 111 A HN 0.317 nan 8.150 nan 0.000 0.446 112 T N -1.499 112.855 114.554 -0.334 0.000 2.915 112 T HA -0.158 4.191 4.350 -0.000 0.000 0.269 112 T C 1.441 175.970 174.700 -0.285 0.000 1.071 112 T CA 1.303 63.153 62.100 -0.417 0.000 1.132 112 T CB -0.240 68.123 68.868 -0.842 0.000 0.878 112 T HN 0.705 nan 8.240 nan 0.000 0.479 113 W N 1.388 122.423 121.300 -0.442 0.000 2.452 113 W HA 0.109 4.769 4.660 -0.000 0.000 0.313 113 W C 1.441 178.031 176.519 0.118 0.000 1.176 113 W CA 0.071 57.334 57.345 -0.136 0.000 1.350 113 W CB -0.718 28.712 29.460 -0.051 0.000 1.148 113 W HN 0.110 nan 8.180 nan 0.000 0.498 114 F N 0.375 120.264 119.950 -0.101 0.000 2.161 114 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 114 F C 2.379 178.067 175.800 -0.186 0.000 1.089 114 F CA 1.239 59.089 58.000 -0.250 0.000 1.282 114 F CB -1.621 37.302 39.000 -0.129 0.000 1.010 114 F HN -0.253 nan 8.300 nan 0.000 0.485 115 V N -0.291 119.659 119.914 0.061 0.000 2.379 115 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 115 V C 2.646 178.715 176.094 -0.041 0.000 1.044 115 V CA 1.867 64.157 62.300 -0.016 0.000 1.036 115 V CB -1.291 30.501 31.823 -0.051 0.000 0.664 115 V HN 0.412 nan 8.190 nan 0.000 0.453 116 G N -0.413 108.370 108.800 -0.029 0.000 2.443 116 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 116 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 116 G C 1.693 176.595 174.900 0.004 0.000 1.131 116 G CA 0.209 45.309 45.100 0.000 0.000 0.775 116 G HN 0.315 nan 8.290 nan 0.000 0.547 117 R N 0.222 120.696 120.500 -0.044 0.000 2.161 117 R HA 0.072 4.411 4.340 -0.000 0.000 0.213 117 R C 2.224 178.482 176.300 -0.071 0.000 1.055 117 R CA 1.032 57.086 56.100 -0.077 0.000 0.996 117 R CB -0.391 29.774 30.300 -0.224 0.000 0.901 117 R HN 0.514 nan 8.270 nan 0.000 0.456 118 E N 1.024 121.179 120.200 -0.074 0.000 2.152 118 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 118 E C 1.663 178.247 176.600 -0.026 0.000 0.983 118 E CA 1.011 57.373 56.400 -0.063 0.000 0.818 118 E CB 0.134 29.795 29.700 -0.065 0.000 0.758 118 E HN 0.058 nan 8.360 nan 0.000 0.467 119 Q N 0.618 120.402 119.800 -0.026 0.000 2.135 119 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 119 Q C 1.959 178.013 176.000 0.090 0.000 0.981 119 Q CA 1.833 57.638 55.803 0.003 0.000 0.856 119 Q CB -0.233 28.476 28.738 -0.048 0.000 0.902 119 Q HN 0.534 nan 8.270 nan 0.000 0.425 120 E N 0.597 120.828 120.200 0.052 0.000 2.006 120 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 120 E C 1.928 178.550 176.600 0.037 0.000 0.993 120 E CA 0.760 57.191 56.400 0.053 0.000 0.808 120 E CB -0.280 29.442 29.700 0.036 0.000 0.764 120 E HN 0.181 nan 8.360 nan 0.000 0.449 121 R N 0.892 121.399 120.500 0.011 0.000 2.438 121 R HA -0.173 4.167 4.340 -0.000 0.000 0.227 121 R C 1.490 177.797 176.300 0.011 0.000 1.153 121 R CA 1.019 57.118 56.100 -0.002 0.000 1.059 121 R CB 0.107 30.390 30.300 -0.029 0.000 0.831 121 R HN 0.099 nan 8.270 nan 0.000 0.487 122 R N -2.258 118.266 120.500 0.041 0.000 1.933 122 R HA 0.229 4.569 4.340 -0.000 0.000 0.167 122 R C 0.513 176.845 176.300 0.052 0.000 1.823 122 R CA 0.627 56.763 56.100 0.060 0.000 1.418 122 R CB 0.604 30.970 30.300 0.110 0.000 1.174 122 R HN 0.190 nan 8.270 nan 0.000 0.476 123 G N 1.605 110.463 108.800 0.097 0.000 4.529 123 G HA2 0.198 4.158 3.960 -0.000 0.000 0.230 123 G HA3 0.198 4.158 3.960 -0.000 0.000 0.230 123 G C -0.883 173.872 174.900 -0.241 0.000 3.287 123 G CA -0.527 44.539 45.100 -0.055 0.000 0.646 123 G HN 0.225 nan 8.290 nan 0.000 0.205 124 H N 0.000 119.071 119.070 0.001 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.051 56.048 0.005 0.000 1.023 124 H CB 0.000 29.764 29.762 0.004 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496