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 1bl3_1_C DATA FIRST_RESID 50 DATA SEQUENCE MHGQVDCSPG IWQLDCTHLE GKVILVAVHV ASGYIEAEVI PAETGQETAY DATA SEQUENCE FLLKLAGRWP VKTVHTDNGS NFTSTTVKAA CWWAGIKQEF GIPYNPQSQG DATA SEQUENCE VIESMNKELK KIIGQVRDQA EHLKTAVQMA VFIHNHKRKG GIGGYSAGER DATA SEQUENCE IVDIIATDIQ 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 50 M HA 0.000 nan 4.480 nan 0.000 0.227 50 M C 0.000 176.168 176.300 -0.220 0.000 1.140 50 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 50 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 51 H N 0.941 120.028 119.070 0.029 0.000 2.528 51 H HA 0.629 5.188 4.556 0.004 0.000 0.282 51 H C 0.959 176.278 175.328 -0.016 0.000 1.097 51 H CA 0.866 56.918 56.048 0.005 0.000 1.121 51 H CB 0.258 30.019 29.762 -0.001 0.000 1.590 51 H HN 0.601 nan 8.280 nan 0.000 0.553 52 G N 1.273 110.097 108.800 0.039 0.000 2.796 52 G HA2 -0.238 3.724 3.960 0.004 0.000 0.226 52 G HA3 -0.238 3.724 3.960 0.004 0.000 0.226 52 G C -0.573 174.300 174.900 -0.045 0.000 1.381 52 G CA -0.779 44.300 45.100 -0.034 0.000 0.867 52 G HN 0.361 nan 8.290 nan 0.000 0.552 53 Q N -1.016 118.728 119.800 -0.093 0.000 2.322 53 Q HA 0.500 4.842 4.340 0.004 0.000 0.265 53 Q C 1.167 177.118 176.000 -0.082 0.000 0.985 53 Q CA -0.487 55.265 55.803 -0.085 0.000 0.849 53 Q CB 2.243 30.916 28.738 -0.107 0.000 1.274 53 Q HN 0.784 nan 8.270 nan 0.000 0.449 54 V N 2.688 122.566 119.914 -0.059 0.000 2.720 54 V HA -0.195 3.927 4.120 0.004 0.000 0.256 54 V C 0.721 176.782 176.094 -0.056 0.000 1.082 54 V CA 2.424 64.691 62.300 -0.054 0.000 1.101 54 V CB -0.097 31.700 31.823 -0.043 0.000 0.693 54 V HN 0.850 nan 8.190 nan 0.000 0.479 55 D N -1.933 118.430 120.400 -0.061 0.000 2.424 55 D HA 0.122 4.764 4.640 0.004 0.000 0.220 55 D C 0.297 176.558 176.300 -0.065 0.000 1.150 55 D CA -0.196 53.771 54.000 -0.055 0.000 0.831 55 D CB -0.798 39.975 40.800 -0.046 0.000 0.981 55 D HN 0.370 nan 8.370 nan 0.000 0.500 56 C N 0.350 119.596 119.300 -0.090 0.000 2.351 56 C HA 0.691 5.153 4.460 0.004 0.000 0.359 56 C C 0.466 175.394 174.990 -0.103 0.000 1.193 56 C CA -0.277 58.675 59.018 -0.110 0.000 2.270 56 C CB 0.777 28.414 27.740 -0.171 0.000 2.369 56 C HN 0.366 nan 8.230 nan 0.000 0.553 57 S N 3.591 119.239 115.700 -0.086 0.000 2.652 57 S HA 0.342 4.815 4.470 0.004 0.000 0.270 57 S C -1.721 172.828 174.600 -0.086 0.000 1.243 57 S CA -0.600 57.568 58.200 -0.054 0.000 0.999 57 S CB 1.031 64.224 63.200 -0.012 0.000 0.973 57 S HN 0.796 nan 8.310 nan 0.000 0.544 58 P HA 0.099 nan 4.420 nan 0.000 0.241 58 P C 0.845 178.260 177.300 0.192 0.000 1.191 58 P CA 0.518 63.667 63.100 0.082 0.000 0.771 58 P CB -0.226 31.541 31.700 0.112 0.000 0.929 59 G N -0.482 108.399 108.800 0.135 0.000 3.126 59 G HA2 0.166 4.128 3.960 0.004 0.000 0.224 59 G HA3 0.166 4.128 3.960 0.004 0.000 0.224 59 G C 0.310 175.386 174.900 0.293 0.000 1.142 59 G CA -0.011 45.239 45.100 0.251 0.000 0.759 59 G HN 0.067 nan 8.290 nan 0.000 0.550 60 I N 0.889 121.511 120.570 0.087 0.000 2.342 60 I HA 0.494 4.666 4.170 0.004 0.000 0.291 60 I C -0.894 175.202 176.117 -0.035 0.000 1.010 60 I CA -1.970 59.385 61.300 0.091 0.000 1.308 60 I CB 0.298 38.298 38.000 0.001 0.000 1.400 60 I HN 0.051 nan 8.210 nan 0.000 0.488 61 W N 4.696 126.042 121.300 0.076 0.000 2.950 61 W HA 0.639 5.300 4.660 0.002 0.000 0.340 61 W C -0.388 176.181 176.519 0.083 0.000 1.139 61 W CA -0.477 56.916 57.345 0.080 0.000 1.188 61 W CB 1.214 30.749 29.460 0.126 0.000 1.426 61 W HN 0.323 nan 8.180 nan 0.000 0.531 62 Q N 1.495 121.461 119.800 0.277 0.000 2.394 62 Q HA 0.759 5.102 4.340 0.004 0.000 0.273 62 Q C -1.503 174.576 176.000 0.132 0.000 1.089 62 Q CA -1.190 54.698 55.803 0.141 0.000 0.812 62 Q CB 2.885 31.638 28.738 0.024 0.000 1.353 62 Q HN 0.295 nan 8.270 nan 0.000 0.438 63 L N 1.157 122.377 121.223 -0.005 0.000 2.409 63 L HA 0.639 4.982 4.340 0.004 0.000 0.262 63 L C -1.137 175.592 176.870 -0.235 0.000 0.992 63 L CA -0.317 54.505 54.840 -0.031 0.000 0.817 63 L CB 2.323 44.411 42.059 0.049 0.000 1.350 63 L HN 0.621 nan 8.230 nan 0.000 0.411 64 D N -0.281 120.094 120.400 -0.042 0.000 2.710 64 D HA 0.462 5.104 4.640 0.004 0.000 0.276 64 D C -1.768 174.619 176.300 0.144 0.000 1.267 64 D CA -0.206 53.816 54.000 0.036 0.000 0.772 64 D CB 1.714 42.494 40.800 -0.034 0.000 1.299 64 D HN 0.499 nan 8.370 nan 0.000 0.421 65 C N 0.517 119.912 119.300 0.159 0.000 2.435 65 C HA 0.907 5.369 4.460 0.004 0.000 0.333 65 C C 0.261 175.153 174.990 -0.164 0.000 1.202 65 C CA -0.320 58.668 59.018 -0.050 0.000 1.830 65 C CB 1.275 28.968 27.740 -0.079 0.000 2.326 65 C HN 0.541 nan 8.230 nan 0.000 0.507 66 T N 0.917 115.280 114.554 -0.318 0.000 2.888 66 T HA 0.573 4.926 4.350 0.004 0.000 0.288 66 T C -1.435 172.914 174.700 -0.584 0.000 1.063 66 T CA -0.357 61.572 62.100 -0.286 0.000 1.010 66 T CB 1.022 69.826 68.868 -0.107 0.000 1.214 66 T HN 0.774 nan 8.240 nan 0.000 0.533 67 H N 1.270 120.343 119.070 0.006 0.000 2.679 67 H HA 0.691 5.249 4.556 0.003 0.000 0.360 67 H C -1.368 173.963 175.328 0.005 0.000 1.105 67 H CA -0.656 55.394 56.048 0.004 0.000 1.196 67 H CB 1.912 31.677 29.762 0.005 0.000 1.636 67 H HN 0.282 nan 8.280 nan 0.000 0.531 68 L N 1.552 122.837 121.223 0.103 0.000 2.493 68 L HA 0.143 4.485 4.340 0.004 0.000 0.265 68 L C 0.308 177.213 176.870 0.059 0.000 0.954 68 L CA -0.184 54.696 54.840 0.065 0.000 0.844 68 L CB 1.562 43.643 42.059 0.036 0.000 1.302 68 L HN 0.801 nan 8.230 nan 0.000 0.405 69 E N 2.930 123.160 120.200 0.049 0.000 2.403 69 E HA -0.265 4.088 4.350 0.004 0.000 0.241 69 E C 1.021 177.646 176.600 0.042 0.000 1.201 69 E CA 0.800 57.224 56.400 0.040 0.000 0.721 69 E CB -1.271 28.451 29.700 0.037 0.000 1.245 69 E HN 1.183 nan 8.360 nan 0.000 0.392 70 G N -0.447 108.384 108.800 0.052 0.000 2.155 70 G HA2 -0.354 3.608 3.960 0.004 0.000 0.257 70 G HA3 -0.354 3.608 3.960 0.004 0.000 0.257 70 G C 0.147 175.088 174.900 0.068 0.000 0.983 70 G CA 0.864 45.994 45.100 0.050 0.000 0.676 70 G HN 0.165 nan 8.290 nan 0.000 0.528 71 K N -0.248 120.200 120.400 0.080 0.000 2.166 71 K HA 0.674 4.996 4.320 0.004 0.000 0.245 71 K C -0.029 176.622 176.600 0.085 0.000 0.967 71 K CA -0.816 55.511 56.287 0.066 0.000 0.863 71 K CB 2.559 35.080 32.500 0.034 0.000 1.107 71 K HN 0.065 nan 8.250 nan 0.000 0.436 72 V N 3.264 123.203 119.914 0.041 0.000 2.394 72 V HA 0.386 4.508 4.120 0.004 0.000 0.282 72 V C 0.097 176.125 176.094 -0.110 0.000 1.031 72 V CA -0.682 61.585 62.300 -0.054 0.000 0.881 72 V CB 0.846 32.662 31.823 -0.012 0.000 0.982 72 V HN 0.543 nan 8.190 nan 0.000 0.451 73 I N 5.909 126.361 120.570 -0.196 0.000 2.382 73 I HA 0.325 4.497 4.170 0.004 0.000 0.285 73 I C -0.678 175.325 176.117 -0.190 0.000 1.007 73 I CA -0.654 60.559 61.300 -0.145 0.000 1.142 73 I CB 1.676 39.612 38.000 -0.106 0.000 1.289 73 I HN 0.380 nan 8.210 nan 0.000 0.453 74 L N 9.017 130.105 121.223 -0.225 0.000 2.281 74 L HA 0.509 4.851 4.340 0.004 0.000 0.285 74 L C -0.456 176.188 176.870 -0.377 0.000 1.074 74 L CA -0.066 54.559 54.840 -0.358 0.000 0.817 74 L CB 1.203 42.900 42.059 -0.603 0.000 1.168 74 L HN 0.282 nan 8.230 nan 0.000 0.434 75 V N 4.703 124.490 119.914 -0.213 0.000 2.555 75 V HA 0.893 5.016 4.120 0.004 0.000 0.302 75 V C 0.009 176.144 176.094 0.069 0.000 1.038 75 V CA -0.536 61.734 62.300 -0.050 0.000 0.887 75 V CB 1.340 33.143 31.823 -0.034 0.000 0.991 75 V HN 0.974 nan 8.190 nan 0.000 0.434 76 A N 3.463 126.451 122.820 0.279 0.000 2.386 76 A HA 0.899 5.221 4.320 0.004 0.000 0.311 76 A C -1.153 176.663 177.584 0.388 0.000 1.068 76 A CA -0.717 51.580 52.037 0.434 0.000 0.743 76 A CB 2.034 21.448 19.000 0.691 0.000 1.258 76 A HN 1.038 nan 8.150 nan 0.000 0.429 77 V N 3.153 123.287 119.914 0.367 0.000 2.638 77 V HA 0.382 4.504 4.120 0.004 0.000 0.306 77 V C -0.679 175.395 176.094 -0.033 0.000 1.052 77 V CA -0.606 61.783 62.300 0.150 0.000 0.885 77 V CB 1.663 33.487 31.823 0.002 0.000 0.999 77 V HN 1.006 nan 8.190 nan 0.000 0.424 78 H N 5.926 124.660 119.070 -0.559 0.000 2.934 78 H HA 0.231 4.790 4.556 0.004 0.000 0.273 78 H C 0.667 175.653 175.328 -0.570 0.000 1.121 78 H CA 0.076 55.377 56.048 -1.245 0.000 1.451 78 H CB 1.841 30.748 29.762 -1.425 0.000 1.469 78 H HN 0.620 nan 8.280 nan 0.000 0.476 79 V N 5.135 124.628 119.914 -0.701 0.000 2.392 79 V HA -0.302 3.820 4.120 0.004 0.000 0.249 79 V C 2.601 178.425 176.094 -0.451 0.000 1.059 79 V CA 2.046 64.076 62.300 -0.450 0.000 1.051 79 V CB -0.937 30.692 31.823 -0.323 0.000 0.658 79 V HN 0.862 nan 8.190 nan 0.000 0.455 80 A N 0.220 122.620 122.820 -0.700 0.000 2.015 80 A HA -0.144 4.178 4.320 0.004 0.000 0.219 80 A C 2.427 179.878 177.584 -0.222 0.000 1.163 80 A CA 2.157 53.943 52.037 -0.419 0.000 0.646 80 A CB -0.347 18.413 19.000 -0.402 0.000 0.806 80 A HN 0.697 nan 8.150 nan 0.000 0.448 81 S N -3.737 111.856 115.700 -0.179 0.000 2.564 81 S HA 0.438 4.911 4.470 0.004 0.000 0.231 81 S C 1.454 176.079 174.600 0.041 0.000 1.067 81 S CA 1.146 59.363 58.200 0.028 0.000 0.908 81 S CB 0.274 63.561 63.200 0.145 0.000 0.809 81 S HN 1.815 nan 8.310 nan 0.000 0.491 82 G N 0.475 109.279 108.800 0.007 0.000 2.195 82 G HA2 -0.259 3.703 3.960 0.004 0.000 0.224 82 G HA3 -0.259 3.703 3.960 0.004 0.000 0.224 82 G C -0.093 174.921 174.900 0.190 0.000 0.990 82 G CA 0.006 45.145 45.100 0.065 0.000 0.639 82 G HN 0.788 nan 8.290 nan 0.000 0.514 83 Y N 2.872 123.168 120.300 -0.006 0.000 2.511 83 Y HA 0.519 5.071 4.550 0.003 0.000 0.332 83 Y C 0.747 176.682 175.900 0.059 0.000 1.177 83 Y CA 0.183 58.283 58.100 -0.001 0.000 1.422 83 Y CB 0.278 38.636 38.460 -0.169 0.000 1.271 83 Y HN 0.571 nan 8.280 nan 0.000 0.550 84 I N 2.154 122.392 120.570 -0.554 0.000 3.002 84 I HA 0.686 4.859 4.170 0.004 0.000 0.310 84 I C -1.433 174.372 176.117 -0.520 0.000 1.087 84 I CA -1.174 59.906 61.300 -0.367 0.000 1.017 84 I CB 2.657 40.550 38.000 -0.179 0.000 1.226 84 I HN 0.572 nan 8.210 nan 0.000 0.443 85 E N 2.147 122.318 120.200 -0.049 0.000 2.275 85 E HA 0.756 5.108 4.350 0.004 0.000 0.270 85 E C -1.307 175.477 176.600 0.307 0.000 0.882 85 E CA -0.969 55.504 56.400 0.122 0.000 0.758 85 E CB 2.552 32.392 29.700 0.233 0.000 1.195 85 E HN 0.873 nan 8.360 nan 0.000 0.419 86 A N 2.851 125.827 122.820 0.260 0.000 2.569 86 A HA 0.819 5.141 4.320 0.004 0.000 0.290 86 A C -1.292 176.442 177.584 0.250 0.000 1.136 86 A CA -0.551 51.624 52.037 0.229 0.000 0.710 86 A CB 2.273 21.322 19.000 0.081 0.000 1.303 86 A HN 0.645 nan 8.150 nan 0.000 0.413 87 E N 0.132 120.428 120.200 0.160 0.000 2.552 87 E HA 0.389 4.742 4.350 0.004 0.000 0.297 87 E C -1.869 174.765 176.600 0.057 0.000 1.038 87 E CA -0.648 55.841 56.400 0.149 0.000 0.856 87 E CB 1.467 31.335 29.700 0.281 0.000 1.222 87 E HN 0.589 nan 8.360 nan 0.000 0.422 88 V N 5.117 125.060 119.914 0.047 0.000 2.572 88 V HA 0.264 4.386 4.120 0.004 0.000 0.291 88 V C 0.625 176.734 176.094 0.025 0.000 1.039 88 V CA 0.080 62.390 62.300 0.017 0.000 1.055 88 V CB 0.112 31.947 31.823 0.021 0.000 0.969 88 V HN 0.490 nan 8.190 nan 0.000 0.482 89 I N 2.827 123.398 120.570 0.002 0.000 2.562 89 I HA 0.534 4.707 4.170 0.004 0.000 0.301 89 I C -1.863 174.263 176.117 0.014 0.000 1.003 89 I CA -2.423 58.888 61.300 0.018 0.000 1.127 89 I CB 1.646 39.643 38.000 -0.004 0.000 1.304 89 I HN 0.304 nan 8.210 nan 0.000 0.446 90 P HA -0.086 nan 4.420 nan 0.000 0.214 90 P C 0.093 177.401 177.300 0.013 0.000 1.163 90 P CA 1.451 64.563 63.100 0.021 0.000 0.889 90 P CB 0.135 31.855 31.700 0.032 0.000 0.790 91 A N -1.233 121.591 122.820 0.006 0.000 2.515 91 A HA 0.365 4.687 4.320 0.004 0.000 0.298 91 A C -0.544 177.020 177.584 -0.032 0.000 1.059 91 A CA -0.505 51.528 52.037 -0.006 0.000 0.698 91 A CB 0.872 19.867 19.000 -0.009 0.000 1.289 91 A HN -0.034 nan 8.150 nan 0.000 0.404 92 E N 1.519 121.701 120.200 -0.030 0.000 2.860 92 E HA 0.179 4.531 4.350 0.004 0.000 0.318 92 E C 0.412 176.943 176.600 -0.114 0.000 1.481 92 E CA 0.320 56.676 56.400 -0.072 0.000 1.613 92 E CB -0.361 29.334 29.700 -0.008 0.000 1.279 92 E HN 0.697 nan 8.360 nan 0.000 0.489 93 T N -3.172 111.308 114.554 -0.123 0.000 2.948 93 T HA 0.449 4.801 4.350 0.004 0.000 0.285 93 T C 1.267 175.856 174.700 -0.186 0.000 1.019 93 T CA -0.427 61.593 62.100 -0.132 0.000 1.013 93 T CB 1.729 70.538 68.868 -0.098 0.000 1.117 93 T HN 0.079 nan 8.240 nan 0.000 0.533 94 G N -0.431 108.271 108.800 -0.164 0.000 2.484 94 G HA2 -0.100 3.862 3.960 0.004 0.000 0.218 94 G HA3 -0.100 3.862 3.960 0.004 0.000 0.218 94 G C 1.364 176.141 174.900 -0.204 0.000 1.130 94 G CA 0.526 45.527 45.100 -0.165 0.000 0.784 94 G HN 0.664 nan 8.290 nan 0.000 0.543 95 Q N 0.654 120.308 119.800 -0.244 0.000 2.016 95 Q HA -0.038 4.304 4.340 0.004 0.000 0.200 95 Q C 2.460 178.077 176.000 -0.638 0.000 0.978 95 Q CA 1.293 56.834 55.803 -0.437 0.000 0.833 95 Q CB -0.269 28.266 28.738 -0.339 0.000 0.895 95 Q HN 0.327 nan 8.270 nan 0.000 0.427 96 E N -0.531 119.484 120.200 -0.308 0.000 2.077 96 E HA -0.125 4.227 4.350 0.004 0.000 0.193 96 E C 2.009 178.581 176.600 -0.047 0.000 0.989 96 E CA 1.670 58.019 56.400 -0.085 0.000 0.800 96 E CB -0.482 29.212 29.700 -0.010 0.000 0.746 96 E HN 0.406 nan 8.360 nan 0.000 0.452 97 T N 1.226 115.701 114.554 -0.132 0.000 2.746 97 T HA -0.102 4.251 4.350 0.004 0.000 0.267 97 T C 1.928 176.650 174.700 0.036 0.000 1.039 97 T CA 1.460 63.514 62.100 -0.077 0.000 1.142 97 T CB -0.205 68.526 68.868 -0.227 0.000 0.866 97 T HN 0.280 nan 8.240 nan 0.000 0.444 98 A N 0.738 123.511 122.820 -0.079 0.000 1.902 98 A HA -0.097 4.225 4.320 0.004 0.000 0.217 98 A C 2.038 179.664 177.584 0.070 0.000 1.181 98 A CA 1.394 53.409 52.037 -0.036 0.000 0.623 98 A CB -1.009 17.897 19.000 -0.156 0.000 0.818 98 A HN 0.483 nan 8.150 nan 0.000 0.443 99 Y N -1.270 119.067 120.300 0.061 0.000 2.097 99 Y HA -0.212 4.341 4.550 0.005 0.000 0.282 99 Y C 2.196 178.156 175.900 0.100 0.000 1.152 99 Y CA 0.925 59.055 58.100 0.051 0.000 1.136 99 Y CB -1.420 37.068 38.460 0.047 0.000 0.975 99 Y HN 0.418 nan 8.280 nan 0.000 0.498 100 F N -0.461 119.589 119.950 0.167 0.000 2.161 100 F HA -0.220 4.309 4.527 0.003 0.000 0.300 100 F C 2.047 177.892 175.800 0.074 0.000 1.089 100 F CA 1.059 59.121 58.000 0.105 0.000 1.282 100 F CB -0.332 38.724 39.000 0.093 0.000 1.010 100 F HN -0.007 nan 8.300 nan 0.000 0.485 101 L N -0.413 120.984 121.223 0.289 0.000 2.109 101 L HA -0.141 4.201 4.340 0.004 0.000 0.207 101 L C 2.126 179.029 176.870 0.055 0.000 1.086 101 L CA 1.272 56.209 54.840 0.161 0.000 0.760 101 L CB -1.282 40.886 42.059 0.182 0.000 0.910 101 L HN 0.146 nan 8.230 nan 0.000 0.437 102 L N -0.639 120.632 121.223 0.079 0.000 2.093 102 L HA -0.171 4.171 4.340 0.004 0.000 0.208 102 L C 2.448 179.319 176.870 0.001 0.000 1.085 102 L CA 1.520 56.397 54.840 0.062 0.000 0.755 102 L CB -0.870 41.216 42.059 0.045 0.000 0.904 102 L HN 0.259 nan 8.230 nan 0.000 0.435 103 K N -0.973 119.393 120.400 -0.056 0.000 2.001 103 K HA -0.183 4.139 4.320 0.004 0.000 0.208 103 K C 2.013 178.504 176.600 -0.181 0.000 1.048 103 K CA 1.197 57.407 56.287 -0.128 0.000 0.932 103 K CB -0.518 31.870 32.500 -0.186 0.000 0.715 103 K HN 0.118 nan 8.250 nan 0.000 0.437 104 L N 1.311 122.383 121.223 -0.253 0.000 2.013 104 L HA -0.196 4.147 4.340 0.004 0.000 0.212 104 L C 2.220 178.992 176.870 -0.162 0.000 1.073 104 L CA 1.973 56.668 54.840 -0.243 0.000 0.753 104 L CB -0.568 41.278 42.059 -0.355 0.000 0.890 104 L HN 0.153 nan 8.230 nan 0.000 0.432 105 A N -0.942 121.810 122.820 -0.113 0.000 2.015 105 A HA 0.010 4.332 4.320 0.004 0.000 0.219 105 A C 2.228 179.796 177.584 -0.026 0.000 1.163 105 A CA 1.193 53.204 52.037 -0.044 0.000 0.646 105 A CB -1.307 17.709 19.000 0.028 0.000 0.806 105 A HN 0.540 nan 8.150 nan 0.000 0.448 106 G N -0.327 108.444 108.800 -0.047 0.000 2.572 106 G HA2 -0.062 3.900 3.960 0.004 0.000 0.216 106 G HA3 -0.062 3.900 3.960 0.004 0.000 0.216 106 G C 1.594 176.406 174.900 -0.147 0.000 1.133 106 G CA 0.831 45.900 45.100 -0.051 0.000 0.791 106 G HN 0.680 nan 8.290 nan 0.000 0.538 107 R N -1.542 118.800 120.500 -0.264 0.000 2.191 107 R HA 0.215 4.557 4.340 0.004 0.000 0.196 107 R C 0.112 176.055 176.300 -0.594 0.000 0.991 107 R CA -0.325 55.462 56.100 -0.522 0.000 1.075 107 R CB 0.158 30.005 30.300 -0.755 0.000 1.040 107 R HN 0.313 nan 8.270 nan 0.000 0.526 108 W N 1.694 122.947 121.300 -0.078 0.000 2.719 108 W HA 0.489 5.150 4.660 0.003 0.000 0.352 108 W C -2.239 174.275 176.519 -0.008 0.000 1.085 108 W CA -2.867 54.464 57.345 -0.023 0.000 1.187 108 W CB 1.092 30.583 29.460 0.051 0.000 1.417 108 W HN -0.123 nan 8.180 nan 0.000 0.557 109 P HA 0.111 nan 4.420 nan 0.000 0.232 109 P C -0.531 176.918 177.300 0.248 0.000 1.814 109 P CA 0.012 63.237 63.100 0.208 0.000 1.085 109 P CB -0.074 31.731 31.700 0.175 0.000 1.901 110 V N 4.593 124.608 119.914 0.169 0.000 2.470 110 V HA 0.064 4.186 4.120 0.004 0.000 0.276 110 V C 1.464 177.629 176.094 0.118 0.000 1.040 110 V CA 0.361 62.742 62.300 0.136 0.000 1.008 110 V CB 0.867 32.618 31.823 -0.120 0.000 0.990 110 V HN 0.295 nan 8.190 nan 0.000 0.477 111 K N 2.354 122.858 120.400 0.173 0.000 2.262 111 K HA 0.226 4.548 4.320 0.004 0.000 0.200 111 K C 0.461 177.101 176.600 0.066 0.000 1.058 111 K CA 0.643 56.986 56.287 0.093 0.000 0.974 111 K CB 0.603 33.158 32.500 0.093 0.000 0.910 111 K HN 0.657 nan 8.250 nan 0.000 0.484 112 T N 1.263 115.888 114.554 0.118 0.000 2.971 112 T HA 0.439 4.791 4.350 0.004 0.000 0.304 112 T C -0.921 173.834 174.700 0.092 0.000 1.038 112 T CA -0.594 61.532 62.100 0.043 0.000 1.007 112 T CB 2.663 71.534 68.868 0.004 0.000 1.055 112 T HN -0.284 nan 8.240 nan 0.000 0.451 113 V N 3.835 123.732 119.914 -0.028 0.000 2.495 113 V HA 0.453 4.575 4.120 0.004 0.000 0.298 113 V C -0.544 175.438 176.094 -0.187 0.000 1.031 113 V CA -0.850 61.459 62.300 0.015 0.000 0.871 113 V CB 1.609 33.449 31.823 0.028 0.000 0.988 113 V HN 0.854 nan 8.190 nan 0.000 0.432 114 H N 2.813 121.844 119.070 -0.065 0.000 2.469 114 H HA 0.711 5.269 4.556 0.004 0.000 0.342 114 H C -0.102 175.083 175.328 -0.237 0.000 1.115 114 H CA -0.165 55.794 56.048 -0.148 0.000 1.204 114 H CB 2.362 32.072 29.762 -0.087 0.000 1.492 114 H HN 0.807 nan 8.280 nan 0.000 0.499 115 T N -0.523 113.886 114.554 -0.242 0.000 2.843 115 T HA 0.235 4.587 4.350 0.004 0.000 0.302 115 T C -0.213 174.324 174.700 -0.272 0.000 1.232 115 T CA -1.110 60.693 62.100 -0.495 0.000 1.009 115 T CB 2.116 70.409 68.868 -0.959 0.000 1.254 115 T HN 0.535 nan 8.240 nan 0.000 0.504 116 D N 0.391 120.632 120.400 -0.265 0.000 2.348 116 D HA 0.188 4.830 4.640 0.004 0.000 0.272 116 D C 0.471 176.881 176.300 0.182 0.000 1.237 116 D CA -0.654 53.353 54.000 0.012 0.000 1.042 116 D CB 0.035 40.865 40.800 0.050 0.000 1.117 116 D HN 0.540 nan 8.370 nan 0.000 0.548 117 N N -0.883 117.954 118.700 0.228 0.000 2.327 117 N HA 0.192 4.934 4.740 0.004 0.000 0.231 117 N C 0.383 176.048 175.510 0.259 0.000 1.130 117 N CA -0.109 53.106 53.050 0.274 0.000 0.845 117 N CB 0.427 39.011 38.487 0.162 0.000 1.073 117 N HN 0.522 nan 8.380 nan 0.000 0.496 118 G N 0.624 109.638 108.800 0.357 0.000 2.484 118 G HA2 -0.001 3.961 3.960 0.004 0.000 0.235 118 G HA3 -0.001 3.961 3.960 0.004 0.000 0.235 118 G C 1.095 176.105 174.900 0.184 0.000 1.282 118 G CA -0.254 45.007 45.100 0.268 0.000 0.857 118 G HN 0.225 nan 8.290 nan 0.000 0.571 119 S N 1.454 117.201 115.700 0.078 0.000 2.400 119 S HA -0.229 4.243 4.470 0.004 0.000 0.232 119 S C 2.084 176.684 174.600 -0.000 0.000 1.025 119 S CA 1.285 59.507 58.200 0.036 0.000 0.993 119 S CB -0.347 62.856 63.200 0.005 0.000 0.808 119 S HN 0.852 nan 8.310 nan 0.000 0.478 120 N N 1.523 120.170 118.700 -0.089 0.000 2.188 120 N HA -0.121 4.621 4.740 0.004 0.000 0.184 120 N C 1.302 176.679 175.510 -0.221 0.000 1.018 120 N CA 1.201 54.115 53.050 -0.227 0.000 0.858 120 N CB -0.749 37.494 38.487 -0.407 0.000 0.989 120 N HN 0.450 nan 8.380 nan 0.000 0.426 121 F N 1.769 121.774 119.950 0.092 0.000 2.325 121 F HA 0.033 4.561 4.527 0.002 0.000 0.299 121 F C 2.545 178.508 175.800 0.271 0.000 1.090 121 F CA 1.410 59.497 58.000 0.145 0.000 1.392 121 F CB -0.667 38.422 39.000 0.149 0.000 1.053 121 F HN 0.224 nan 8.300 nan 0.000 0.521 122 T N -3.022 111.760 114.554 0.378 0.000 3.060 122 T HA 0.102 4.454 4.350 0.004 0.000 0.249 122 T C 0.961 175.744 174.700 0.138 0.000 1.079 122 T CA 0.200 62.473 62.100 0.288 0.000 1.013 122 T CB -0.833 68.078 68.868 0.072 0.000 0.975 122 T HN 0.130 nan 8.240 nan 0.000 0.518 123 S N 1.089 116.846 115.700 0.095 0.000 2.569 123 S HA 0.070 4.542 4.470 0.004 0.000 0.274 123 S C 1.389 176.020 174.600 0.051 0.000 1.353 123 S CA 0.164 58.386 58.200 0.036 0.000 1.023 123 S CB 0.853 64.048 63.200 -0.009 0.000 0.876 123 S HN 0.315 nan 8.310 nan 0.000 0.540 124 T N 1.247 115.812 114.554 0.017 0.000 2.995 124 T HA -0.061 4.291 4.350 0.004 0.000 0.269 124 T C 1.593 176.303 174.700 0.017 0.000 1.091 124 T CA 1.770 63.879 62.100 0.015 0.000 1.128 124 T CB -1.055 67.806 68.868 -0.013 0.000 0.891 124 T HN 0.776 nan 8.240 nan 0.000 0.492 125 T N 1.026 115.578 114.554 -0.004 0.000 2.777 125 T HA -0.011 4.341 4.350 0.004 0.000 0.266 125 T C 1.960 176.667 174.700 0.011 0.000 1.040 125 T CA 1.226 63.312 62.100 -0.024 0.000 1.141 125 T CB -0.348 68.470 68.868 -0.082 0.000 0.868 125 T HN 0.246 nan 8.240 nan 0.000 0.444 126 V N 1.547 121.484 119.914 0.038 0.000 2.379 126 V HA -0.112 4.010 4.120 0.004 0.000 0.245 126 V C 2.491 178.674 176.094 0.150 0.000 1.044 126 V CA 1.363 63.718 62.300 0.092 0.000 1.036 126 V CB -0.432 31.467 31.823 0.126 0.000 0.664 126 V HN 0.444 nan 8.190 nan 0.000 0.453 127 K N 0.530 121.027 120.400 0.161 0.000 2.032 127 K HA -0.174 4.148 4.320 0.004 0.000 0.209 127 K C 2.326 179.053 176.600 0.212 0.000 1.048 127 K CA 1.615 58.023 56.287 0.202 0.000 0.927 127 K CB -0.477 32.116 32.500 0.156 0.000 0.712 127 K HN 0.467 nan 8.250 nan 0.000 0.441 128 A N 1.700 124.604 122.820 0.140 0.000 1.902 128 A HA -0.130 4.192 4.320 0.004 0.000 0.217 128 A C 2.428 180.162 177.584 0.251 0.000 1.181 128 A CA 1.925 54.055 52.037 0.156 0.000 0.623 128 A CB -0.670 18.372 19.000 0.071 0.000 0.818 128 A HN 0.348 nan 8.150 nan 0.000 0.443 129 A N -0.910 122.021 122.820 0.184 0.000 1.877 129 A HA -0.188 4.134 4.320 0.004 0.000 0.216 129 A C 2.334 180.088 177.584 0.284 0.000 1.186 129 A CA 1.737 53.893 52.037 0.198 0.000 0.620 129 A CB -1.346 17.723 19.000 0.115 0.000 0.822 129 A HN 0.608 nan 8.150 nan 0.000 0.443 130 C N -2.353 117.097 119.300 0.249 0.000 2.429 130 C HA -0.140 4.322 4.460 0.004 0.000 0.277 130 C C 2.405 177.549 174.990 0.257 0.000 1.262 130 C CA 0.544 59.694 59.018 0.221 0.000 1.733 130 C CB -1.522 26.329 27.740 0.185 0.000 2.010 130 C HN 0.791 nan 8.230 nan 0.000 0.483 131 W N -0.243 121.137 121.300 0.133 0.000 2.333 131 W HA -0.206 4.454 4.660 0.001 0.000 0.316 131 W C 2.562 179.161 176.519 0.133 0.000 1.215 131 W CA 1.669 59.082 57.345 0.114 0.000 1.278 131 W CB -0.934 28.593 29.460 0.113 0.000 1.154 131 W HN 0.552 nan 8.180 nan 0.000 0.486 132 W N 1.208 122.664 121.300 0.260 0.000 2.338 132 W HA -0.217 4.444 4.660 0.002 0.000 0.304 132 W C 2.384 178.932 176.519 0.049 0.000 1.212 132 W CA 3.404 60.835 57.345 0.144 0.000 1.264 132 W CB -0.607 28.930 29.460 0.128 0.000 1.142 132 W HN -0.092 nan 8.180 nan 0.000 0.512 133 A N -0.183 122.813 122.820 0.294 0.000 2.238 133 A HA 0.340 4.662 4.320 0.004 0.000 0.208 133 A C 1.610 179.158 177.584 -0.060 0.000 1.177 133 A CA 0.980 53.085 52.037 0.114 0.000 0.804 133 A CB -1.165 17.980 19.000 0.242 0.000 0.823 133 A HN 0.906 nan 8.150 nan 0.000 0.482 134 G N -0.608 108.122 108.800 -0.118 0.000 2.225 134 G HA2 -0.220 3.743 3.960 0.004 0.000 0.264 134 G HA3 -0.220 3.743 3.960 0.004 0.000 0.264 134 G C -0.095 174.741 174.900 -0.106 0.000 1.060 134 G CA 0.388 45.382 45.100 -0.178 0.000 0.833 134 G HN 0.484 nan 8.290 nan 0.000 0.498 135 I N 0.080 120.619 120.570 -0.052 0.000 2.354 135 I HA 0.335 4.507 4.170 0.004 0.000 0.292 135 I C 0.614 176.715 176.117 -0.026 0.000 0.989 135 I CA -0.777 60.513 61.300 -0.017 0.000 1.188 135 I CB 1.678 39.694 38.000 0.027 0.000 1.342 135 I HN 0.010 nan 8.210 nan 0.000 0.457 136 K N 6.768 127.143 120.400 -0.041 0.000 2.276 136 K HA 0.233 4.555 4.320 0.004 0.000 0.285 136 K C -0.525 176.026 176.600 -0.083 0.000 1.062 136 K CA -0.383 55.875 56.287 -0.048 0.000 0.918 136 K CB 0.910 33.377 32.500 -0.056 0.000 1.055 136 K HN 0.574 nan 8.250 nan 0.000 0.477 137 Q N 3.180 122.935 119.800 -0.075 0.000 2.243 137 Q HA 0.131 4.473 4.340 0.004 0.000 0.252 137 Q C -1.053 174.741 176.000 -0.343 0.000 0.909 137 Q CA -0.435 55.229 55.803 -0.233 0.000 0.922 137 Q CB 1.117 29.742 28.738 -0.188 0.000 1.215 137 Q HN 0.489 nan 8.270 nan 0.000 0.427 138 E N 3.581 123.450 120.200 -0.553 0.000 2.224 138 E HA 0.260 4.612 4.350 0.004 0.000 0.265 138 E C -1.314 175.003 176.600 -0.471 0.000 0.878 138 E CA -0.494 55.653 56.400 -0.422 0.000 0.759 138 E CB 1.282 30.622 29.700 -0.600 0.000 1.164 138 E HN 0.479 nan 8.360 nan 0.000 0.414 139 F N 0.954 120.917 119.950 0.021 0.000 2.405 139 F HA 0.554 5.086 4.527 0.009 0.000 0.355 139 F C 1.068 176.910 175.800 0.070 0.000 1.121 139 F CA -0.101 57.926 58.000 0.045 0.000 1.112 139 F CB 1.723 40.753 39.000 0.049 0.000 1.126 139 F HN 0.594 nan 8.300 nan 0.000 0.481 140 G N 3.790 112.698 108.800 0.180 0.000 3.233 140 G HA2 -0.032 3.930 3.960 0.004 0.000 0.686 140 G HA3 -0.032 3.930 3.960 0.004 0.000 0.686 140 G C -1.413 173.554 174.900 0.111 0.000 1.153 140 G CA -1.293 43.891 45.100 0.139 0.000 0.853 140 G HN 0.380 nan 8.290 nan 0.000 0.582 141 I N 3.510 124.112 120.570 0.053 0.000 2.396 141 I HA 0.267 4.439 4.170 0.004 0.000 0.289 141 I C -1.325 174.784 176.117 -0.013 0.000 1.056 141 I CA -2.410 58.887 61.300 -0.005 0.000 1.365 141 I CB 0.618 38.601 38.000 -0.029 0.000 1.407 141 I HN 0.260 nan 8.210 nan 0.000 0.509 142 P HA -0.083 nan 4.420 nan 0.000 0.263 142 P C -0.694 176.599 177.300 -0.011 0.000 1.175 142 P CA 0.245 63.300 63.100 -0.075 0.000 0.761 142 P CB 0.176 31.753 31.700 -0.204 0.000 0.794 143 Y N 3.208 123.475 120.300 -0.056 0.000 2.309 143 Y HA 0.298 4.851 4.550 0.004 0.000 0.327 143 Y C 0.298 176.171 175.900 -0.045 0.000 1.172 143 Y CA -0.047 58.029 58.100 -0.041 0.000 1.280 143 Y CB 0.686 39.132 38.460 -0.023 0.000 1.234 143 Y HN 0.317 nan 8.280 nan 0.000 0.512 144 N N 6.955 125.103 118.700 -0.920 0.000 2.430 144 N HA 0.268 5.011 4.740 0.004 0.000 0.290 144 N C -2.543 172.433 175.510 -0.890 0.000 1.063 144 N CA -1.970 50.711 53.050 -0.614 0.000 0.883 144 N CB 2.568 40.851 38.487 -0.340 0.000 1.465 144 N HN 0.316 nan 8.380 nan 0.000 0.493 145 P HA -0.110 nan 4.420 nan 0.000 0.218 145 P C 0.877 178.093 177.300 -0.140 0.000 1.148 145 P CA 1.224 64.219 63.100 -0.176 0.000 0.822 145 P CB 0.608 32.324 31.700 0.026 0.000 0.784 146 Q N -0.486 119.221 119.800 -0.154 0.000 2.107 146 Q HA -0.009 4.333 4.340 0.004 0.000 0.195 146 Q C 2.103 178.036 176.000 -0.112 0.000 0.964 146 Q CA 1.869 57.613 55.803 -0.099 0.000 0.833 146 Q CB -0.820 27.874 28.738 -0.073 0.000 0.910 146 Q HN 0.237 nan 8.270 nan 0.000 0.465 147 S N -1.118 114.490 115.700 -0.152 0.000 2.524 147 S HA 0.066 4.538 4.470 0.004 0.000 0.216 147 S C 0.537 175.042 174.600 -0.157 0.000 0.987 147 S CA 0.419 58.540 58.200 -0.131 0.000 0.909 147 S CB 0.387 63.513 63.200 -0.123 0.000 0.781 147 S HN 0.276 nan 8.310 nan 0.000 0.521 148 Q N -0.341 119.298 119.800 -0.269 0.000 3.374 148 Q HA -0.135 4.207 4.340 0.004 0.000 0.194 148 Q C 0.575 176.412 176.000 -0.271 0.000 2.268 148 Q CA 1.889 57.519 55.803 -0.289 0.000 0.784 148 Q CB -2.175 26.519 28.738 -0.072 0.000 0.709 148 Q HN 1.077 nan 8.270 nan 0.000 0.836 149 G N -1.492 107.196 108.800 -0.188 0.000 2.498 149 G HA2 0.444 4.406 3.960 0.004 0.000 0.301 149 G HA3 0.444 4.406 3.960 0.004 0.000 0.301 149 G C 0.316 175.143 174.900 -0.122 0.000 1.577 149 G CA -0.285 44.728 45.100 -0.145 0.000 0.868 149 G HN 0.042 nan 8.290 nan 0.000 0.599 150 V N 2.049 121.888 119.914 -0.126 0.000 2.219 150 V HA -0.191 3.931 4.120 0.004 0.000 0.248 150 V C 2.774 178.811 176.094 -0.094 0.000 1.053 150 V CA 2.239 64.472 62.300 -0.113 0.000 1.009 150 V CB -0.659 31.090 31.823 -0.124 0.000 0.636 150 V HN 0.748 nan 8.190 nan 0.000 0.445 151 I N 0.311 120.832 120.570 -0.081 0.000 2.399 151 I HA -0.242 3.930 4.170 0.004 0.000 0.254 151 I C 2.342 178.421 176.117 -0.063 0.000 1.146 151 I CA 1.950 63.212 61.300 -0.064 0.000 1.412 151 I CB -0.497 37.473 38.000 -0.049 0.000 1.076 151 I HN 0.499 nan 8.210 nan 0.000 0.432 152 E N 0.197 120.361 120.200 -0.061 0.000 2.051 152 E HA -0.218 4.134 4.350 0.004 0.000 0.192 152 E C 2.300 178.867 176.600 -0.055 0.000 0.991 152 E CA 1.946 58.318 56.400 -0.047 0.000 0.799 152 E CB -0.331 29.343 29.700 -0.043 0.000 0.748 152 E HN 0.616 nan 8.360 nan 0.000 0.449 153 S N -0.600 115.058 115.700 -0.070 0.000 2.453 153 S HA -0.096 4.377 4.470 0.004 0.000 0.231 153 S C 1.860 176.406 174.600 -0.089 0.000 1.005 153 S CA 0.865 59.022 58.200 -0.071 0.000 0.949 153 S CB -0.115 63.040 63.200 -0.075 0.000 0.774 153 S HN 0.169 nan 8.310 nan 0.000 0.510 154 M N 2.394 121.929 119.600 -0.108 0.000 2.236 154 M HA 0.141 4.623 4.480 0.004 0.000 0.266 154 M C 1.584 177.805 176.300 -0.130 0.000 1.070 154 M CA 0.807 56.012 55.300 -0.159 0.000 1.137 154 M CB -1.663 30.836 32.600 -0.169 0.000 1.378 154 M HN 0.300 nan 8.290 nan 0.000 0.426 155 N N 0.777 119.425 118.700 -0.086 0.000 2.166 155 N HA -0.122 4.620 4.740 0.004 0.000 0.186 155 N C 1.626 177.105 175.510 -0.051 0.000 1.019 155 N CA 1.117 54.129 53.050 -0.063 0.000 0.856 155 N CB -0.164 38.298 38.487 -0.041 0.000 0.993 155 N HN 0.416 nan 8.380 nan 0.000 0.426 156 K N 0.414 120.786 120.400 -0.047 0.000 2.076 156 K HA -0.091 4.231 4.320 0.004 0.000 0.204 156 K C 1.817 178.395 176.600 -0.037 0.000 1.051 156 K CA 0.775 57.043 56.287 -0.032 0.000 0.949 156 K CB 0.016 32.500 32.500 -0.026 0.000 0.726 156 K HN 0.089 nan 8.250 nan 0.000 0.443 157 E N 1.530 121.694 120.200 -0.060 0.000 2.072 157 E HA -0.183 4.169 4.350 0.004 0.000 0.191 157 E C 1.856 178.423 176.600 -0.055 0.000 0.985 157 E CA 0.833 57.197 56.400 -0.059 0.000 0.801 157 E CB -0.172 29.470 29.700 -0.097 0.000 0.750 157 E HN 0.096 nan 8.360 nan 0.000 0.452 158 L N 0.850 122.021 121.223 -0.086 0.000 2.046 158 L HA -0.116 4.226 4.340 0.004 0.000 0.208 158 L C 1.950 178.807 176.870 -0.021 0.000 1.077 158 L CA 1.864 56.667 54.840 -0.061 0.000 0.747 158 L CB -0.297 41.714 42.059 -0.081 0.000 0.896 158 L HN 0.030 nan 8.230 nan 0.000 0.432 159 K N -0.493 119.895 120.400 -0.020 0.000 2.097 159 K HA -0.204 4.118 4.320 0.004 0.000 0.205 159 K C 2.150 178.753 176.600 0.005 0.000 1.050 159 K CA 1.278 57.563 56.287 -0.003 0.000 0.938 159 K CB -0.188 32.312 32.500 -0.001 0.000 0.718 159 K HN 0.339 nan 8.250 nan 0.000 0.442 160 K N 1.643 122.044 120.400 0.001 0.000 2.026 160 K HA -0.126 4.196 4.320 0.004 0.000 0.208 160 K C 2.068 178.679 176.600 0.018 0.000 1.048 160 K CA 1.190 57.482 56.287 0.009 0.000 0.929 160 K CB -0.113 32.391 32.500 0.006 0.000 0.713 160 K HN 0.044 nan 8.250 nan 0.000 0.439 161 I N 1.231 121.814 120.570 0.022 0.000 2.226 161 I HA -0.286 3.886 4.170 0.004 0.000 0.245 161 I C 2.378 178.516 176.117 0.035 0.000 1.100 161 I CA 1.121 62.444 61.300 0.038 0.000 1.374 161 I CB -0.235 37.798 38.000 0.056 0.000 1.057 161 I HN 0.172 nan 8.210 nan 0.000 0.413 162 I N 0.878 121.465 120.570 0.028 0.000 2.335 162 I HA -0.236 3.936 4.170 0.004 0.000 0.251 162 I C 2.566 178.697 176.117 0.024 0.000 1.129 162 I CA 1.578 62.894 61.300 0.028 0.000 1.402 162 I CB -0.740 37.274 38.000 0.023 0.000 1.069 162 I HN 0.297 nan 8.210 nan 0.000 0.424 163 G N -0.068 108.744 108.800 0.021 0.000 2.421 163 G HA2 -0.192 3.771 3.960 0.004 0.000 0.217 163 G HA3 -0.192 3.771 3.960 0.004 0.000 0.217 163 G C 1.531 176.442 174.900 0.019 0.000 1.143 163 G CA 0.195 45.306 45.100 0.019 0.000 0.784 163 G HN 0.426 nan 8.290 nan 0.000 0.541 164 Q N -0.150 119.663 119.800 0.022 0.000 2.172 164 Q HA 0.028 4.370 4.340 0.004 0.000 0.200 164 Q C 2.428 178.440 176.000 0.019 0.000 0.964 164 Q CA 1.397 57.212 55.803 0.021 0.000 0.855 164 Q CB -0.015 28.739 28.738 0.027 0.000 0.918 164 Q HN 0.540 nan 8.270 nan 0.000 0.444 165 V N -2.248 117.679 119.914 0.021 0.000 3.483 165 V HA 0.255 4.378 4.120 0.004 0.000 0.301 165 V C 1.667 177.767 176.094 0.010 0.000 1.389 165 V CA -0.022 62.286 62.300 0.015 0.000 1.101 165 V CB 0.271 32.105 31.823 0.018 0.000 0.971 165 V HN 0.017 nan 8.190 nan 0.000 0.434 166 R N 2.056 122.564 120.500 0.013 0.000 2.127 166 R HA -0.162 4.180 4.340 0.004 0.000 0.238 166 R C 1.676 177.979 176.300 0.004 0.000 1.134 166 R CA 2.172 58.279 56.100 0.013 0.000 0.975 166 R CB -1.044 29.265 30.300 0.016 0.000 0.865 166 R HN 0.679 nan 8.270 nan 0.000 0.447 167 D N -0.669 119.732 120.400 0.002 0.000 2.310 167 D HA -0.115 4.527 4.640 0.004 0.000 0.212 167 D C 0.470 176.762 176.300 -0.013 0.000 0.965 167 D CA 0.805 54.803 54.000 -0.004 0.000 0.879 167 D CB 0.214 41.013 40.800 -0.002 0.000 0.921 167 D HN 0.311 nan 8.370 nan 0.000 0.510 168 Q N -0.257 119.534 119.800 -0.014 0.000 2.225 168 Q HA 0.524 4.866 4.340 0.004 0.000 0.259 168 Q C -0.989 174.992 176.000 -0.033 0.000 0.872 168 Q CA -0.275 55.513 55.803 -0.024 0.000 1.042 168 Q CB 1.577 30.300 28.738 -0.024 0.000 1.142 168 Q HN 0.170 nan 8.270 nan 0.000 0.463 169 A N -0.239 122.561 122.820 -0.034 0.000 2.488 169 A HA 0.295 4.618 4.320 0.004 0.000 0.295 169 A C 0.041 177.582 177.584 -0.073 0.000 1.045 169 A CA -0.608 51.401 52.037 -0.046 0.000 0.703 169 A CB 1.379 20.371 19.000 -0.014 0.000 1.271 169 A HN 0.210 nan 8.150 nan 0.000 0.400 170 E N 0.700 120.803 120.200 -0.162 0.000 2.046 170 E HA -0.099 4.253 4.350 0.004 0.000 0.190 170 E C -0.175 176.301 176.600 -0.206 0.000 0.982 170 E CA 0.896 57.133 56.400 -0.271 0.000 0.800 170 E CB -0.016 29.364 29.700 -0.534 0.000 0.756 170 E HN 0.767 nan 8.360 nan 0.000 0.449 171 H N -0.155 118.919 119.070 0.006 0.000 2.499 171 H HA 0.051 4.610 4.556 0.004 0.000 0.340 171 H C 0.883 176.218 175.328 0.012 0.000 1.148 171 H CA -0.489 55.565 56.048 0.010 0.000 1.215 171 H CB 1.838 31.606 29.762 0.010 0.000 1.529 171 H HN 0.091 nan 8.280 nan 0.000 0.510 172 L N 2.410 123.722 121.223 0.149 0.000 2.079 172 L HA -0.145 4.197 4.340 0.004 0.000 0.210 172 L C 1.820 178.738 176.870 0.079 0.000 1.081 172 L CA 1.796 56.687 54.840 0.085 0.000 0.752 172 L CB -0.438 41.658 42.059 0.062 0.000 0.896 172 L HN 0.478 nan 8.230 nan 0.000 0.433 173 K N -1.157 119.297 120.400 0.089 0.000 2.113 173 K HA -0.166 4.156 4.320 0.004 0.000 0.208 173 K C 1.844 178.492 176.600 0.081 0.000 1.047 173 K CA 1.928 58.260 56.287 0.075 0.000 0.928 173 K CB -0.410 32.128 32.500 0.064 0.000 0.716 173 K HN 0.462 nan 8.250 nan 0.000 0.446 174 T N 0.806 115.416 114.554 0.094 0.000 2.812 174 T HA -0.070 4.282 4.350 0.004 0.000 0.264 174 T C 2.025 176.753 174.700 0.048 0.000 1.042 174 T CA 1.179 63.318 62.100 0.066 0.000 1.140 174 T CB -0.190 68.707 68.868 0.047 0.000 0.870 174 T HN 0.307 nan 8.240 nan 0.000 0.445 175 A N 1.092 123.940 122.820 0.047 0.000 1.933 175 A HA -0.050 4.273 4.320 0.004 0.000 0.218 175 A C 2.554 180.168 177.584 0.049 0.000 1.175 175 A CA 1.230 53.290 52.037 0.038 0.000 0.628 175 A CB -1.026 17.995 19.000 0.035 0.000 0.814 175 A HN 0.351 nan 8.150 nan 0.000 0.444 176 V N -0.141 119.806 119.914 0.054 0.000 2.295 176 V HA -0.236 3.887 4.120 0.004 0.000 0.246 176 V C 2.693 178.834 176.094 0.078 0.000 1.049 176 V CA 2.024 64.358 62.300 0.057 0.000 1.024 176 V CB -0.647 31.208 31.823 0.053 0.000 0.648 176 V HN 0.532 nan 8.190 nan 0.000 0.447 177 Q N -1.005 118.847 119.800 0.087 0.000 2.172 177 Q HA -0.029 4.314 4.340 0.004 0.000 0.200 177 Q C 2.128 178.213 176.000 0.141 0.000 0.964 177 Q CA 1.419 57.292 55.803 0.116 0.000 0.855 177 Q CB -0.387 28.416 28.738 0.108 0.000 0.918 177 Q HN 0.595 nan 8.270 nan 0.000 0.444 178 M N -0.228 119.427 119.600 0.090 0.000 2.099 178 M HA -0.120 4.363 4.480 0.004 0.000 0.262 178 M C 2.202 178.589 176.300 0.146 0.000 1.067 178 M CA 1.632 56.974 55.300 0.070 0.000 1.124 178 M CB -0.358 32.249 32.600 0.012 0.000 1.353 178 M HN 0.171 nan 8.290 nan 0.000 0.410 179 A N -0.260 122.630 122.820 0.116 0.000 1.902 179 A HA -0.101 4.221 4.320 0.004 0.000 0.217 179 A C 2.216 179.896 177.584 0.160 0.000 1.181 179 A CA 1.538 53.648 52.037 0.121 0.000 0.623 179 A CB -0.993 18.050 19.000 0.072 0.000 0.818 179 A HN 0.300 nan 8.150 nan 0.000 0.443 180 V N -1.179 118.824 119.914 0.147 0.000 2.343 180 V HA -0.241 3.881 4.120 0.004 0.000 0.247 180 V C 2.259 178.460 176.094 0.179 0.000 1.051 180 V CA 2.124 64.504 62.300 0.133 0.000 1.036 180 V CB -0.930 30.951 31.823 0.097 0.000 0.654 180 V HN 0.640 nan 8.190 nan 0.000 0.451 181 F N 0.628 120.627 119.950 0.081 0.000 2.102 181 F HA -0.193 4.337 4.527 0.004 0.000 0.298 181 F C 2.087 177.982 175.800 0.158 0.000 1.105 181 F CA 1.757 59.836 58.000 0.131 0.000 1.239 181 F CB -0.292 38.816 39.000 0.179 0.000 0.991 181 F HN 0.061 nan 8.300 nan 0.000 0.474 182 I N -0.450 120.422 120.570 0.504 0.000 2.226 182 I HA -0.335 3.837 4.170 0.004 0.000 0.245 182 I C 2.492 178.708 176.117 0.165 0.000 1.100 182 I CA 1.847 63.356 61.300 0.349 0.000 1.374 182 I CB -0.711 37.438 38.000 0.247 0.000 1.057 182 I HN 0.249 nan 8.210 nan 0.000 0.413 183 H N 1.416 120.521 119.070 0.058 0.000 2.293 183 H HA -0.149 4.409 4.556 0.004 0.000 0.300 183 H C 1.980 177.265 175.328 -0.071 0.000 1.082 183 H CA 2.059 58.096 56.048 -0.018 0.000 1.308 183 H CB -0.113 29.622 29.762 -0.045 0.000 1.375 183 H HN 0.170 nan 8.280 nan 0.000 0.495 184 N N -0.234 118.293 118.700 -0.288 0.000 2.364 184 N HA -0.122 4.620 4.740 0.004 0.000 0.183 184 N C 1.122 176.362 175.510 -0.451 0.000 1.022 184 N CA 1.061 53.874 53.050 -0.396 0.000 0.883 184 N CB -0.163 38.126 38.487 -0.331 0.000 0.965 184 N HN 0.583 nan 8.380 nan 0.000 0.438 185 H N -0.367 118.572 119.070 -0.218 0.000 2.592 185 H HA 0.179 4.738 4.556 0.004 0.000 0.265 185 H C 0.340 175.604 175.328 -0.106 0.000 0.955 185 H CA 0.026 55.953 56.048 -0.202 0.000 1.175 185 H CB 0.399 29.971 29.762 -0.316 0.000 1.433 185 H HN 0.039 nan 8.280 nan 0.000 0.537 186 K N 2.240 122.634 120.400 -0.009 0.000 2.412 186 K HA 0.040 4.362 4.320 0.004 0.000 0.284 186 K C 0.021 176.650 176.600 0.048 0.000 1.046 186 K CA 0.004 56.302 56.287 0.017 0.000 0.999 186 K CB 0.413 32.901 32.500 -0.019 0.000 0.941 186 K HN 0.153 nan 8.250 nan 0.000 0.474 187 R N 3.985 124.532 120.500 0.078 0.000 2.532 187 R HA 0.440 4.783 4.340 0.004 0.000 0.295 187 R C -0.535 175.829 176.300 0.108 0.000 0.968 187 R CA -0.938 55.222 56.100 0.099 0.000 0.916 187 R CB 1.602 31.944 30.300 0.070 0.000 1.124 187 R HN 0.426 nan 8.270 nan 0.000 0.463 188 K N -0.294 120.153 120.400 0.078 0.000 2.508 188 K HA 0.241 4.563 4.320 0.004 0.000 0.260 188 K C 0.940 177.479 176.600 -0.102 0.000 0.949 188 K CA -0.453 55.842 56.287 0.014 0.000 0.834 188 K CB 1.969 34.549 32.500 0.134 0.000 1.365 188 K HN 0.704 nan 8.250 nan 0.000 0.437 189 G N 1.262 110.025 108.800 -0.062 0.000 2.845 189 G HA2 -0.328 3.634 3.960 0.004 0.000 0.224 189 G HA3 -0.328 3.634 3.960 0.004 0.000 0.224 189 G C 1.185 176.011 174.900 -0.124 0.000 1.073 189 G CA 1.516 46.573 45.100 -0.072 0.000 0.713 189 G HN 0.822 nan 8.290 nan 0.000 0.625 190 G N 1.037 109.700 108.800 -0.227 0.000 2.574 190 G HA2 -0.139 3.823 3.960 0.004 0.000 0.220 190 G HA3 -0.139 3.823 3.960 0.004 0.000 0.220 190 G C 0.898 175.691 174.900 -0.178 0.000 1.173 190 G CA 1.127 46.074 45.100 -0.255 0.000 0.772 190 G HN 0.943 nan 8.290 nan 0.000 0.585 191 I N -3.961 116.512 120.570 -0.161 0.000 2.560 191 I HA 0.529 4.701 4.170 0.004 0.000 0.278 191 I C 0.830 176.878 176.117 -0.114 0.000 1.089 191 I CA -0.442 60.766 61.300 -0.155 0.000 1.086 191 I CB 1.044 38.918 38.000 -0.209 0.000 1.202 191 I HN 0.241 nan 8.210 nan 0.000 0.471 192 G N 3.945 112.688 108.800 -0.096 0.000 2.485 192 G HA2 -0.107 3.855 3.960 0.004 0.000 0.315 192 G HA3 -0.107 3.855 3.960 0.004 0.000 0.315 192 G C 1.041 175.960 174.900 0.031 0.000 0.914 192 G CA 0.942 46.014 45.100 -0.046 0.000 0.889 192 G HN 2.118 nan 8.290 nan 0.000 0.512 193 G N -2.712 106.115 108.800 0.045 0.000 2.255 193 G HA2 -0.175 3.788 3.960 0.004 0.000 0.239 193 G HA3 -0.175 3.788 3.960 0.004 0.000 0.239 193 G C -0.012 175.005 174.900 0.195 0.000 1.083 193 G CA 0.221 45.374 45.100 0.090 0.000 0.826 193 G HN 0.942 nan 8.290 nan 0.000 0.493 194 Y N 1.497 121.777 120.300 -0.032 0.000 2.323 194 Y HA 0.624 5.176 4.550 0.003 0.000 0.331 194 Y C 1.048 176.952 175.900 0.007 0.000 1.092 194 Y CA -0.883 57.207 58.100 -0.016 0.000 1.150 194 Y CB 1.662 40.105 38.460 -0.028 0.000 1.200 194 Y HN 0.522 nan 8.280 nan 0.000 0.472 195 S N 1.403 117.107 115.700 0.008 0.000 2.713 195 S HA 0.652 5.124 4.470 0.004 0.000 0.283 195 S C 0.968 175.561 174.600 -0.011 0.000 1.161 195 S CA -0.303 57.901 58.200 0.006 0.000 0.999 195 S CB 1.527 64.700 63.200 -0.045 0.000 1.039 195 S HN 0.775 nan 8.310 nan 0.000 0.548 196 A N 0.965 123.762 122.820 -0.039 0.000 1.969 196 A HA 0.184 4.506 4.320 0.004 0.000 0.218 196 A C 2.087 179.669 177.584 -0.003 0.000 1.169 196 A CA 1.508 53.542 52.037 -0.005 0.000 0.635 196 A CB -1.697 17.267 19.000 -0.060 0.000 0.810 196 A HN 1.140 nan 8.150 nan 0.000 0.445 197 G N -0.533 108.235 108.800 -0.054 0.000 2.422 197 G HA2 -0.167 3.795 3.960 0.004 0.000 0.218 197 G HA3 -0.167 3.795 3.960 0.004 0.000 0.218 197 G C 1.425 176.253 174.900 -0.121 0.000 1.140 197 G CA 0.972 46.050 45.100 -0.036 0.000 0.775 197 G HN 0.655 nan 8.290 nan 0.000 0.545 198 E N -0.400 119.679 120.200 -0.203 0.000 2.122 198 E HA 0.060 4.412 4.350 0.004 0.000 0.190 198 E C 2.579 178.992 176.600 -0.313 0.000 0.977 198 E CA -0.030 56.144 56.400 -0.377 0.000 0.820 198 E CB -0.013 29.235 29.700 -0.752 0.000 0.770 198 E HN 0.250 nan 8.360 nan 0.000 0.462 199 R N 0.784 121.211 120.500 -0.123 0.000 2.073 199 R HA -0.113 4.229 4.340 0.004 0.000 0.234 199 R C 2.462 178.762 176.300 0.001 0.000 1.134 199 R CA 1.106 57.280 56.100 0.124 0.000 0.952 199 R CB -0.266 30.136 30.300 0.170 0.000 0.850 199 R HN 0.202 nan 8.270 nan 0.000 0.433 200 I N 0.666 121.148 120.570 -0.145 0.000 2.179 200 I HA -0.261 3.911 4.170 0.004 0.000 0.242 200 I C 2.149 178.104 176.117 -0.269 0.000 1.088 200 I CA 1.562 62.640 61.300 -0.370 0.000 1.357 200 I CB -0.055 37.416 38.000 -0.882 0.000 1.051 200 I HN 0.109 nan 8.210 nan 0.000 0.409 201 V N -1.404 118.418 119.914 -0.155 0.000 2.490 201 V HA -0.256 3.866 4.120 0.004 0.000 0.250 201 V C 2.301 178.405 176.094 0.017 0.000 1.061 201 V CA 2.221 64.523 62.300 0.003 0.000 1.064 201 V CB -1.090 30.755 31.823 0.036 0.000 0.670 201 V HN 0.533 nan 8.190 nan 0.000 0.461 202 D N 0.634 121.049 120.400 0.024 0.000 2.117 202 D HA -0.129 4.513 4.640 0.004 0.000 0.198 202 D C 2.016 178.357 176.300 0.068 0.000 0.982 202 D CA 1.917 55.972 54.000 0.092 0.000 0.828 202 D CB -0.097 40.854 40.800 0.251 0.000 0.967 202 D HN 0.544 nan 8.370 nan 0.000 0.464 203 I N 0.744 121.341 120.570 0.045 0.000 2.142 203 I HA -0.270 3.903 4.170 0.004 0.000 0.240 203 I C 2.321 178.456 176.117 0.030 0.000 1.078 203 I CA 0.568 61.889 61.300 0.035 0.000 1.343 203 I CB -0.097 37.930 38.000 0.044 0.000 1.046 203 I HN 0.063 nan 8.210 nan 0.000 0.405 204 I N 0.935 121.512 120.570 0.012 0.000 2.286 204 I HA -0.235 3.938 4.170 0.004 0.000 0.248 204 I C 2.803 178.957 176.117 0.060 0.000 1.115 204 I CA 1.573 62.904 61.300 0.052 0.000 1.392 204 I CB -1.873 36.187 38.000 0.101 0.000 1.065 204 I HN 0.178 nan 8.210 nan 0.000 0.418 205 A N 0.823 123.675 122.820 0.054 0.000 1.877 205 A HA -0.189 4.133 4.320 0.004 0.000 0.216 205 A C 2.439 180.046 177.584 0.038 0.000 1.186 205 A CA 2.464 54.529 52.037 0.046 0.000 0.620 205 A CB -1.158 17.869 19.000 0.044 0.000 0.822 205 A HN 0.434 nan 8.150 nan 0.000 0.443 206 T N -0.098 114.478 114.554 0.037 0.000 2.788 206 T HA -0.151 4.201 4.350 0.004 0.000 0.268 206 T C 1.673 176.389 174.700 0.026 0.000 1.044 206 T CA 1.471 63.588 62.100 0.029 0.000 1.139 206 T CB -0.405 68.478 68.868 0.026 0.000 0.867 206 T HN 0.472 nan 8.240 nan 0.000 0.454 207 D N 0.985 121.405 120.400 0.033 0.000 2.104 207 D HA -0.044 4.598 4.640 0.004 0.000 0.194 207 D C 2.048 178.367 176.300 0.030 0.000 0.994 207 D CA 0.791 54.810 54.000 0.033 0.000 0.830 207 D CB -0.318 40.510 40.800 0.047 0.000 0.959 207 D HN 0.354 nan 8.370 nan 0.000 0.452 208 I N 0.450 121.040 120.570 0.034 0.000 2.076 208 I HA -0.240 3.932 4.170 0.004 0.000 0.237 208 I C 1.821 177.950 176.117 0.019 0.000 1.059 208 I CA 0.687 62.004 61.300 0.028 0.000 1.317 208 I CB -0.511 37.506 38.000 0.029 0.000 1.037 208 I HN 0.147 nan 8.210 nan 0.000 0.398 209 Q N 0.000 119.811 119.800 0.019 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 209 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481