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 3hia_1_C DATA FIRST_RESID 50 DATA SEQUENCE TTGWKQENGM WYFYNTDGSM ATGWVQVNGS WYYLNSNGSM KVNQWFQVGG DATA SEQUENCE KWYYVNTSGE LAVNTSXXXY RVNDNGE 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 T HA 0.000 nan 4.350 nan 0.000 0.000 50 T C 0.000 174.616 174.700 -0.140 0.000 0.000 50 T CA 0.000 62.026 62.100 -0.123 0.000 0.000 50 T CB 0.000 68.825 68.868 -0.072 0.000 0.000 51 T N 0.588 115.079 114.554 -0.106 0.000 2.944 51 T HA 0.845 5.210 4.350 0.025 0.000 0.284 51 T C 0.968 175.539 174.700 -0.214 0.000 1.010 51 T CA 0.446 62.459 62.100 -0.145 0.000 1.025 51 T CB 0.767 69.564 68.868 -0.117 0.000 1.079 51 T HN 1.960 nan 8.240 nan 0.000 0.516 52 G N 0.241 108.722 108.800 -0.532 0.000 2.568 52 G HA2 -0.182 3.792 3.960 0.025 0.000 0.222 52 G HA3 -0.182 3.792 3.960 0.025 0.000 0.222 52 G C -0.885 173.571 174.900 -0.739 0.000 1.321 52 G CA -0.666 43.917 45.100 -0.862 0.000 0.893 52 G HN 0.782 nan 8.290 nan 0.000 0.569 53 W N 1.360 122.563 121.300 -0.162 0.000 2.264 53 W HA 0.535 5.208 4.660 0.022 0.000 0.331 53 W C 0.916 177.633 176.519 0.329 0.000 1.364 53 W CA 0.437 57.875 57.345 0.154 0.000 1.253 53 W CB 0.591 30.113 29.460 0.103 0.000 1.215 53 W HN 0.530 nan 8.180 nan 0.000 0.561 54 K N 3.457 124.304 120.400 0.745 0.000 2.565 54 K HA 0.147 4.482 4.320 0.025 0.000 0.249 54 K C -1.041 175.677 176.600 0.197 0.000 0.958 54 K CA -0.734 55.828 56.287 0.459 0.000 0.806 54 K CB 1.469 34.209 32.500 0.400 0.000 1.194 54 K HN 0.486 nan 8.250 nan 0.000 0.434 55 Q N 2.836 122.402 119.800 -0.390 0.000 2.267 55 Q HA 0.179 4.534 4.340 0.025 0.000 0.255 55 Q C -1.267 174.557 176.000 -0.292 0.000 0.923 55 Q CA -0.051 55.256 55.803 -0.827 0.000 0.925 55 Q CB 1.174 29.003 28.738 -1.515 0.000 1.195 55 Q HN 0.512 nan 8.270 nan 0.000 0.417 56 E N 2.956 123.074 120.200 -0.137 0.000 2.265 56 E HA 0.149 4.514 4.350 0.025 0.000 0.262 56 E C -1.113 175.475 176.600 -0.019 0.000 0.889 56 E CA -0.507 55.869 56.400 -0.039 0.000 0.789 56 E CB 1.039 30.744 29.700 0.009 0.000 1.221 56 E HN 0.732 nan 8.360 nan 0.000 0.414 57 N N 2.934 121.601 118.700 -0.056 0.000 2.725 57 N HA -0.239 4.515 4.740 0.025 0.000 0.251 57 N C 0.514 175.981 175.510 -0.071 0.000 1.031 57 N CA 1.638 54.662 53.050 -0.044 0.000 0.720 57 N CB -1.081 37.403 38.487 -0.006 0.000 0.930 57 N HN 0.925 nan 8.380 nan 0.000 0.543 58 G N -1.677 107.037 108.800 -0.143 0.000 2.168 58 G HA2 -0.336 3.638 3.960 0.025 0.000 0.263 58 G HA3 -0.336 3.638 3.960 0.025 0.000 0.263 58 G C 0.141 174.898 174.900 -0.239 0.000 0.977 58 G CA 0.845 45.841 45.100 -0.174 0.000 0.659 58 G HN 0.512 nan 8.290 nan 0.000 0.533 59 M N -0.898 118.552 119.600 -0.249 0.000 2.364 59 M HA 0.575 5.070 4.480 0.025 0.000 0.334 59 M C -0.447 175.614 176.300 -0.400 0.000 1.107 59 M CA -0.782 54.365 55.300 -0.255 0.000 0.988 59 M CB 1.455 33.983 32.600 -0.120 0.000 1.673 59 M HN 0.160 nan 8.290 nan 0.000 0.441 60 W N 2.243 123.405 121.300 -0.231 0.000 2.351 60 W HA 0.489 5.163 4.660 0.023 0.000 0.311 60 W C -1.065 175.321 176.519 -0.221 0.000 1.168 60 W CA -0.010 57.267 57.345 -0.113 0.000 1.200 60 W CB 0.700 30.055 29.460 -0.175 0.000 1.221 60 W HN 0.439 nan 8.180 nan 0.000 0.519 61 Y N 2.064 122.639 120.300 0.459 0.000 2.553 61 Y HA 0.466 5.030 4.550 0.024 0.000 0.347 61 Y C -0.998 174.950 175.900 0.080 0.000 1.019 61 Y CA -1.591 56.591 58.100 0.137 0.000 1.032 61 Y CB 1.651 39.984 38.460 -0.211 0.000 1.284 61 Y HN 0.206 nan 8.280 nan 0.000 0.466 62 F N 2.728 122.568 119.950 -0.183 0.000 2.402 62 F HA 0.517 5.058 4.527 0.024 0.000 0.355 62 F C -1.479 174.112 175.800 -0.348 0.000 1.123 62 F CA -1.034 56.714 58.000 -0.420 0.000 1.021 62 F CB 0.468 39.034 39.000 -0.724 0.000 1.160 62 F HN 0.398 nan 8.300 nan 0.000 0.451 63 Y N 5.461 125.392 120.300 -0.614 0.000 2.335 63 Y HA 0.303 4.869 4.550 0.026 0.000 0.339 63 Y C 0.528 176.182 175.900 -0.410 0.000 0.987 63 Y CA -0.997 56.894 58.100 -0.347 0.000 1.140 63 Y CB 0.685 38.997 38.460 -0.246 0.000 1.173 63 Y HN 0.522 nan 8.280 nan 0.000 0.486 64 N N 0.919 119.630 118.700 0.019 0.000 2.317 64 N HA 0.029 4.784 4.740 0.025 0.000 0.245 64 N C 1.048 176.558 175.510 -0.001 0.000 1.294 64 N CA 0.200 53.274 53.050 0.040 0.000 0.924 64 N CB 0.690 39.234 38.487 0.094 0.000 1.186 64 N HN 0.618 nan 8.380 nan 0.000 0.495 65 T N 0.523 115.079 114.554 0.004 0.000 2.684 65 T HA -0.180 4.185 4.350 0.025 0.000 0.267 65 T C 1.116 175.806 174.700 -0.018 0.000 1.036 65 T CA 1.762 63.853 62.100 -0.015 0.000 1.148 65 T CB -0.438 68.428 68.868 -0.004 0.000 0.863 65 T HN 0.668 nan 8.240 nan 0.000 0.436 66 D N 0.593 120.992 120.400 -0.002 0.000 2.309 66 D HA 0.048 4.703 4.640 0.025 0.000 0.212 66 D C 1.589 177.879 176.300 -0.016 0.000 0.968 66 D CA 1.327 55.323 54.000 -0.007 0.000 0.882 66 D CB -0.611 40.192 40.800 0.005 0.000 0.918 66 D HN 0.592 nan 8.370 nan 0.000 0.503 67 G N -0.455 108.338 108.800 -0.011 0.000 2.428 67 G HA2 -0.210 3.764 3.960 0.025 0.000 0.199 67 G HA3 -0.210 3.764 3.960 0.025 0.000 0.199 67 G C 0.368 175.314 174.900 0.076 0.000 1.005 67 G CA 0.217 45.301 45.100 -0.026 0.000 0.671 67 G HN 0.770 nan 8.290 nan 0.000 0.485 68 S N 0.524 116.273 115.700 0.082 0.000 2.579 68 S HA 0.629 5.114 4.470 0.025 0.000 0.275 68 S C 0.372 175.062 174.600 0.150 0.000 1.345 68 S CA 0.053 58.314 58.200 0.100 0.000 1.031 68 S CB 1.421 64.655 63.200 0.057 0.000 0.892 68 S HN 0.450 nan 8.310 nan 0.000 0.529 69 M N 2.513 122.173 119.600 0.101 0.000 2.108 69 M HA 0.436 4.930 4.480 0.025 0.000 0.354 69 M C 0.380 176.690 176.300 0.016 0.000 1.229 69 M CA -0.362 54.940 55.300 0.004 0.000 1.081 69 M CB 0.890 33.455 32.600 -0.059 0.000 1.606 69 M HN 0.975 nan 8.290 nan 0.000 0.467 70 A N 3.339 126.189 122.820 0.050 0.000 2.531 70 A HA 0.415 4.750 4.320 0.025 0.000 0.236 70 A C 0.239 177.802 177.584 -0.035 0.000 1.062 70 A CA 0.143 52.202 52.037 0.037 0.000 0.760 70 A CB -0.097 18.953 19.000 0.083 0.000 0.995 70 A HN 0.832 nan 8.150 nan 0.000 0.501 71 T N -0.939 113.566 114.554 -0.081 0.000 2.864 71 T HA 0.840 5.205 4.350 0.025 0.000 0.289 71 T C 0.457 175.003 174.700 -0.257 0.000 1.082 71 T CA 0.276 62.274 62.100 -0.171 0.000 1.009 71 T CB 1.210 69.985 68.868 -0.155 0.000 1.234 71 T HN 2.655 nan 8.240 nan 0.000 0.526 72 G N -0.089 108.400 108.800 -0.518 0.000 2.584 72 G HA2 -0.144 3.830 3.960 0.025 0.000 0.229 72 G HA3 -0.144 3.830 3.960 0.025 0.000 0.229 72 G C -0.885 173.652 174.900 -0.606 0.000 1.320 72 G CA -0.372 44.312 45.100 -0.693 0.000 0.891 72 G HN 0.991 nan 8.290 nan 0.000 0.573 73 W N -0.443 120.756 121.300 -0.168 0.000 2.253 73 W HA 0.499 5.175 4.660 0.027 0.000 0.322 73 W C 0.467 177.099 176.519 0.188 0.000 1.342 73 W CA -0.349 57.048 57.345 0.086 0.000 1.218 73 W CB 0.987 30.454 29.460 0.012 0.000 1.205 73 W HN 0.328 nan 8.180 nan 0.000 0.551 74 V N 3.490 123.695 119.914 0.486 0.000 2.588 74 V HA 0.245 4.380 4.120 0.025 0.000 0.304 74 V C -0.373 175.836 176.094 0.191 0.000 1.042 74 V CA -1.224 61.164 62.300 0.148 0.000 0.877 74 V CB 1.669 33.283 31.823 -0.347 0.000 0.996 74 V HN 0.471 nan 8.190 nan 0.000 0.425 75 Q N 2.994 122.638 119.800 -0.259 0.000 2.314 75 Q HA 0.668 5.022 4.340 0.025 0.000 0.259 75 Q C -1.558 174.270 176.000 -0.286 0.000 0.951 75 Q CA -0.324 55.129 55.803 -0.585 0.000 0.909 75 Q CB 1.767 29.786 28.738 -1.199 0.000 1.236 75 Q HN 0.612 nan 8.270 nan 0.000 0.444 76 V N 5.502 125.397 119.914 -0.032 0.000 2.443 76 V HA 0.261 4.396 4.120 0.025 0.000 0.293 76 V C -0.035 176.126 176.094 0.112 0.000 1.021 76 V CA -0.777 61.576 62.300 0.088 0.000 0.848 76 V CB 1.531 33.528 31.823 0.291 0.000 0.998 76 V HN 1.032 nan 8.190 nan 0.000 0.424 77 N N 3.890 122.606 118.700 0.026 0.000 2.725 77 N HA -0.238 4.516 4.740 0.025 0.000 0.249 77 N C 1.165 176.655 175.510 -0.033 0.000 1.103 77 N CA 1.439 54.500 53.050 0.018 0.000 0.707 77 N CB -0.735 37.795 38.487 0.072 0.000 1.043 77 N HN 1.472 nan 8.380 nan 0.000 0.553 78 G N -1.988 106.740 108.800 -0.120 0.000 2.279 78 G HA2 -0.287 3.688 3.960 0.025 0.000 0.223 78 G HA3 -0.287 3.688 3.960 0.025 0.000 0.223 78 G C 0.105 174.857 174.900 -0.247 0.000 1.015 78 G CA 0.399 45.397 45.100 -0.170 0.000 0.621 78 G HN 0.462 nan 8.290 nan 0.000 0.506 79 S N 0.238 115.821 115.700 -0.195 0.000 2.584 79 S HA 0.557 5.042 4.470 0.025 0.000 0.273 79 S C -0.338 174.033 174.600 -0.381 0.000 1.311 79 S CA -0.325 57.723 58.200 -0.254 0.000 1.034 79 S CB 0.650 63.697 63.200 -0.255 0.000 0.939 79 S HN 0.328 nan 8.310 nan 0.000 0.513 80 W N 1.967 123.129 121.300 -0.230 0.000 2.376 80 W HA 0.540 5.216 4.660 0.027 0.000 0.322 80 W C -0.702 175.667 176.519 -0.249 0.000 1.160 80 W CA -0.421 56.881 57.345 -0.072 0.000 1.218 80 W CB 0.660 30.153 29.460 0.054 0.000 1.205 80 W HN 0.574 nan 8.180 nan 0.000 0.559 81 Y N 1.090 121.742 120.300 0.586 0.000 2.570 81 Y HA 0.428 4.992 4.550 0.023 0.000 0.345 81 Y C -1.082 175.043 175.900 0.375 0.000 1.014 81 Y CA -1.680 56.671 58.100 0.419 0.000 1.063 81 Y CB 1.459 40.141 38.460 0.371 0.000 1.272 81 Y HN 0.291 nan 8.280 nan 0.000 0.477 82 Y N 2.235 122.587 120.300 0.087 0.000 2.350 82 Y HA 0.681 5.245 4.550 0.023 0.000 0.338 82 Y C -1.479 174.243 175.900 -0.298 0.000 0.961 82 Y CA -1.015 56.860 58.100 -0.376 0.000 1.100 82 Y CB 0.963 38.874 38.460 -0.915 0.000 1.179 82 Y HN 0.498 nan 8.280 nan 0.000 0.454 83 L N 5.525 126.360 121.223 -0.646 0.000 2.325 83 L HA 0.470 4.824 4.340 0.025 0.000 0.278 83 L C -0.123 176.401 176.870 -0.577 0.000 1.023 83 L CA -1.067 53.516 54.840 -0.427 0.000 0.811 83 L CB 1.060 42.967 42.059 -0.253 0.000 1.249 83 L HN 0.656 nan 8.230 nan 0.000 0.431 84 N N 0.321 118.866 118.700 -0.259 0.000 2.399 84 N HA 0.003 4.758 4.740 0.025 0.000 0.250 84 N C 1.105 176.528 175.510 -0.145 0.000 1.272 84 N CA 0.175 53.136 53.050 -0.150 0.000 0.928 84 N CB 1.181 39.617 38.487 -0.086 0.000 1.158 84 N HN 0.729 nan 8.380 nan 0.000 0.463 85 S N 0.063 115.711 115.700 -0.087 0.000 2.500 85 S HA -0.169 4.316 4.470 0.025 0.000 0.239 85 S C 0.868 175.450 174.600 -0.029 0.000 0.989 85 S CA 0.876 59.038 58.200 -0.063 0.000 0.951 85 S CB -0.408 62.772 63.200 -0.033 0.000 0.759 85 S HN 0.698 nan 8.310 nan 0.000 0.523 86 N N 0.556 119.251 118.700 -0.010 0.000 2.268 86 N HA 0.296 5.051 4.740 0.025 0.000 0.204 86 N C 1.208 176.779 175.510 0.102 0.000 1.124 86 N CA 0.397 53.470 53.050 0.039 0.000 0.838 86 N CB -0.281 38.239 38.487 0.054 0.000 0.994 86 N HN 0.490 nan 8.380 nan 0.000 0.489 87 G N -0.026 108.799 108.800 0.042 0.000 2.267 87 G HA2 -0.340 3.635 3.960 0.025 0.000 0.257 87 G HA3 -0.340 3.635 3.960 0.025 0.000 0.257 87 G C 0.156 175.056 174.900 -0.000 0.000 0.998 87 G CA 0.544 45.692 45.100 0.080 0.000 0.620 87 G HN 0.840 nan 8.290 nan 0.000 0.529 88 S N 0.439 116.075 115.700 -0.106 0.000 2.562 88 S HA 0.589 5.074 4.470 0.025 0.000 0.281 88 S C 0.525 174.974 174.600 -0.252 0.000 1.333 88 S CA 0.072 57.993 58.200 -0.465 0.000 1.052 88 S CB 1.470 64.466 63.200 -0.340 0.000 0.884 88 S HN 0.660 nan 8.310 nan 0.000 0.506 89 M N 2.490 121.961 119.600 -0.215 0.000 2.217 89 M HA 0.157 4.652 4.480 0.025 0.000 0.352 89 M C 0.041 176.288 176.300 -0.088 0.000 1.376 89 M CA -0.023 55.245 55.300 -0.055 0.000 1.107 89 M CB 0.235 32.875 32.600 0.068 0.000 1.723 89 M HN 0.695 nan 8.290 nan 0.000 0.461 90 K N 3.153 123.484 120.400 -0.115 0.000 2.355 90 K HA 0.362 4.696 4.320 0.025 0.000 0.270 90 K C -0.820 175.712 176.600 -0.114 0.000 1.003 90 K CA -0.240 55.943 56.287 -0.175 0.000 0.957 90 K CB 0.794 33.053 32.500 -0.401 0.000 0.939 90 K HN 0.574 nan 8.250 nan 0.000 0.482 91 V N 0.166 120.021 119.914 -0.098 0.000 2.971 91 V HA 0.401 4.535 4.120 0.025 0.000 0.309 91 V C -0.607 175.430 176.094 -0.096 0.000 1.130 91 V CA -1.028 61.223 62.300 -0.082 0.000 0.964 91 V CB 1.748 33.552 31.823 -0.032 0.000 1.029 91 V HN 0.948 nan 8.190 nan 0.000 0.427 92 N N 1.878 120.486 118.700 -0.153 0.000 2.696 92 N HA -0.193 4.562 4.740 0.025 0.000 0.256 92 N C -0.492 174.976 175.510 -0.070 0.000 1.031 92 N CA 1.953 54.930 53.050 -0.122 0.000 0.730 92 N CB -0.926 37.562 38.487 0.002 0.000 0.894 92 N HN 1.504 nan 8.380 nan 0.000 0.544 93 Q N -1.770 117.855 119.800 -0.292 0.000 2.959 93 Q HA 0.340 4.694 4.340 0.025 0.000 0.288 93 Q C -1.670 174.305 176.000 -0.041 0.000 0.911 93 Q CA -1.068 54.763 55.803 0.047 0.000 0.800 93 Q CB 0.102 28.921 28.738 0.136 0.000 1.645 93 Q HN 0.205 nan 8.270 nan 0.000 0.454 94 W N 1.863 123.406 121.300 0.405 0.000 2.469 94 W HA 0.703 5.376 4.660 0.022 0.000 0.320 94 W C -0.629 176.221 176.519 0.551 0.000 1.086 94 W CA -0.170 57.494 57.345 0.533 0.000 1.211 94 W CB 1.287 31.060 29.460 0.523 0.000 1.298 94 W HN 0.590 nan 8.180 nan 0.000 0.525 95 F N 0.138 120.371 119.950 0.472 0.000 2.629 95 F HA 0.562 5.099 4.527 0.017 0.000 0.316 95 F C -0.994 174.632 175.800 -0.290 0.000 1.081 95 F CA -1.948 56.104 58.000 0.086 0.000 0.954 95 F CB 1.469 40.401 39.000 -0.113 0.000 1.337 95 F HN 0.255 nan 8.300 nan 0.000 0.474 96 Q N 2.424 121.855 119.800 -0.616 0.000 2.348 96 Q HA 0.656 5.010 4.340 0.025 0.000 0.265 96 Q C -1.611 174.180 176.000 -0.348 0.000 0.998 96 Q CA -0.888 54.370 55.803 -0.908 0.000 0.831 96 Q CB 2.038 29.910 28.738 -1.443 0.000 1.251 96 Q HN 0.892 nan 8.270 nan 0.000 0.456 97 V N 0.439 120.244 119.914 -0.181 0.000 2.709 97 V HA 0.828 4.963 4.120 0.025 0.000 0.308 97 V C 0.478 176.622 176.094 0.084 0.000 1.062 97 V CA 0.218 62.507 62.300 -0.019 0.000 0.901 97 V CB 1.342 33.168 31.823 0.006 0.000 1.003 97 V HN 0.907 nan 8.190 nan 0.000 0.425 98 G N 2.126 110.960 108.800 0.055 0.000 2.203 98 G HA2 0.075 4.049 3.960 0.025 0.000 0.263 98 G HA3 0.075 4.049 3.960 0.025 0.000 0.263 98 G C 1.538 176.449 174.900 0.019 0.000 1.012 98 G CA 0.979 46.116 45.100 0.061 0.000 0.749 98 G HN 2.928 nan 8.290 nan 0.000 0.512 99 G N -1.713 107.061 108.800 -0.044 0.000 2.153 99 G HA2 -0.268 3.707 3.960 0.025 0.000 0.252 99 G HA3 -0.268 3.707 3.960 0.025 0.000 0.252 99 G C 0.289 175.138 174.900 -0.085 0.000 0.994 99 G CA 1.188 46.247 45.100 -0.068 0.000 0.698 99 G HN 0.958 nan 8.290 nan 0.000 0.521 100 K N -0.936 119.389 120.400 -0.125 0.000 2.259 100 K HA 0.510 4.845 4.320 0.025 0.000 0.249 100 K C -0.742 175.597 176.600 -0.435 0.000 0.942 100 K CA -0.819 55.339 56.287 -0.216 0.000 0.816 100 K CB 1.519 33.868 32.500 -0.252 0.000 1.155 100 K HN 0.139 nan 8.250 nan 0.000 0.428 101 W N 1.717 122.781 121.300 -0.393 0.000 2.417 101 W HA 0.341 5.010 4.660 0.014 0.000 0.317 101 W C -0.342 175.937 176.519 -0.401 0.000 1.121 101 W CA -0.089 57.102 57.345 -0.258 0.000 1.208 101 W CB 0.675 30.060 29.460 -0.124 0.000 1.253 101 W HN 0.420 nan 8.180 nan 0.000 0.533 102 Y N 1.696 122.021 120.300 0.042 0.000 2.545 102 Y HA 0.438 5.001 4.550 0.021 0.000 0.348 102 Y C -1.102 174.694 175.900 -0.174 0.000 1.002 102 Y CA -1.732 56.270 58.100 -0.163 0.000 1.039 102 Y CB 1.795 39.946 38.460 -0.515 0.000 1.271 102 Y HN 0.328 nan 8.280 nan 0.000 0.467 103 Y N 2.388 122.551 120.300 -0.229 0.000 2.373 103 Y HA 0.678 5.242 4.550 0.023 0.000 0.336 103 Y C -1.302 174.539 175.900 -0.099 0.000 0.979 103 Y CA -1.214 56.592 58.100 -0.489 0.000 1.080 103 Y CB 1.366 38.943 38.460 -1.471 0.000 1.190 103 Y HN 0.454 nan 8.280 nan 0.000 0.446 104 V N 3.824 123.384 119.914 -0.589 0.000 2.628 104 V HA 0.613 4.748 4.120 0.025 0.000 0.306 104 V C -0.488 175.216 176.094 -0.650 0.000 1.045 104 V CA -0.895 61.199 62.300 -0.344 0.000 0.905 104 V CB 1.305 33.106 31.823 -0.037 0.000 0.997 104 V HN 0.901 nan 8.190 nan 0.000 0.436 105 N N 2.195 120.736 118.700 -0.264 0.000 2.374 105 N HA 0.178 4.933 4.740 0.025 0.000 0.284 105 N C 1.297 176.758 175.510 -0.083 0.000 1.280 105 N CA 0.340 53.322 53.050 -0.114 0.000 0.963 105 N CB -0.194 38.322 38.487 0.048 0.000 1.141 105 N HN 0.863 nan 8.380 nan 0.000 0.565 106 T N -3.766 110.779 114.554 -0.015 0.000 2.881 106 T HA -0.084 4.281 4.350 0.025 0.000 0.270 106 T C 1.561 176.242 174.700 -0.031 0.000 1.068 106 T CA 1.390 63.485 62.100 -0.009 0.000 1.131 106 T CB -0.721 68.159 68.868 0.020 0.000 0.871 106 T HN 0.405 nan 8.240 nan 0.000 0.479 107 S N 0.274 115.946 115.700 -0.047 0.000 2.527 107 S HA 0.388 4.873 4.470 0.025 0.000 0.222 107 S C 1.867 176.415 174.600 -0.086 0.000 0.985 107 S CA 0.546 58.683 58.200 -0.104 0.000 0.921 107 S CB -0.377 62.773 63.200 -0.082 0.000 0.772 107 S HN 1.011 nan 8.310 nan 0.000 0.529 108 G N 1.976 110.765 108.800 -0.019 0.000 2.195 108 G HA2 -0.234 3.740 3.960 0.025 0.000 0.246 108 G HA3 -0.234 3.740 3.960 0.025 0.000 0.246 108 G C -0.167 174.809 174.900 0.126 0.000 0.984 108 G CA 0.034 45.182 45.100 0.080 0.000 0.633 108 G HN 0.616 nan 8.290 nan 0.000 0.525 109 E N 0.830 121.002 120.200 -0.046 0.000 2.392 109 E HA 0.426 4.791 4.350 0.025 0.000 0.264 109 E C 0.157 176.700 176.600 -0.096 0.000 1.024 109 E CA -0.688 55.516 56.400 -0.325 0.000 0.903 109 E CB 1.668 31.196 29.700 -0.286 0.000 0.963 109 E HN 0.391 nan 8.360 nan 0.000 0.432 110 L N 2.317 123.527 121.223 -0.023 0.000 2.361 110 L HA 0.226 4.581 4.340 0.025 0.000 0.278 110 L C -0.320 176.615 176.870 0.108 0.000 1.113 110 L CA 0.117 55.049 54.840 0.153 0.000 0.849 110 L CB 0.498 42.755 42.059 0.330 0.000 1.155 110 L HN 0.680 nan 8.230 nan 0.000 0.452 111 A N 5.803 128.697 122.820 0.123 0.000 2.450 111 A HA 0.561 4.896 4.320 0.025 0.000 0.255 111 A C -0.423 177.220 177.584 0.098 0.000 1.096 111 A CA 0.135 52.235 52.037 0.106 0.000 0.778 111 A CB -0.029 19.049 19.000 0.129 0.000 1.031 111 A HN 1.067 nan 8.150 nan 0.000 0.494 112 V N -0.077 119.884 119.914 0.077 0.000 2.925 112 V HA 0.641 4.776 4.120 0.025 0.000 0.311 112 V C 0.010 176.134 176.094 0.051 0.000 1.104 112 V CA -1.025 61.318 62.300 0.071 0.000 0.954 112 V CB 1.133 33.007 31.823 0.085 0.000 1.022 112 V HN 0.969 nan 8.190 nan 0.000 0.427 113 N N 0.825 119.552 118.700 0.044 0.000 2.727 113 N HA -0.154 4.601 4.740 0.025 0.000 0.249 113 N C 0.115 175.644 175.510 0.030 0.000 1.048 113 N CA 1.646 54.716 53.050 0.034 0.000 0.714 113 N CB -0.799 37.705 38.487 0.028 0.000 0.959 113 N HN 1.075 nan 8.380 nan 0.000 0.544 114 T N -2.582 111.994 114.554 0.037 0.000 2.564 114 T HA 0.745 5.110 4.350 0.025 0.000 0.265 114 T C -0.154 174.568 174.700 0.036 0.000 0.908 114 T CA -0.097 62.020 62.100 0.028 0.000 1.166 114 T CB 1.249 70.129 68.868 0.020 0.000 1.497 114 T HN 0.172 nan 8.240 nan 0.000 0.484 120 R N 1.142 121.759 120.500 0.195 0.000 2.637 120 R HA 0.875 5.230 4.340 0.025 0.000 0.269 120 R C -0.931 175.460 176.300 0.152 0.000 1.089 120 R CA -0.085 56.092 56.100 0.129 0.000 1.177 120 R CB 0.709 31.050 30.300 0.069 0.000 1.091 120 R HN 0.796 nan 8.270 nan 0.000 0.540 121 V N 1.450 121.425 119.914 0.102 0.000 3.048 121 V HA 0.268 4.403 4.120 0.025 0.000 0.303 121 V C -1.077 175.045 176.094 0.046 0.000 1.214 121 V CA -1.137 61.211 62.300 0.081 0.000 0.984 121 V CB 2.209 34.093 31.823 0.102 0.000 1.054 121 V HN 0.987 nan 8.190 nan 0.000 0.430 122 N N 1.085 119.800 118.700 0.025 0.000 2.752 122 N HA 0.429 5.184 4.740 0.025 0.000 0.316 122 N C 0.713 176.235 175.510 0.020 0.000 1.343 122 N CA 0.325 53.384 53.050 0.015 0.000 0.875 122 N CB 0.435 38.921 38.487 -0.001 0.000 1.120 122 N HN 0.671 nan 8.380 nan 0.000 0.562 123 D N -1.663 118.746 120.400 0.015 0.000 2.178 123 D HA -0.077 4.577 4.640 0.025 0.000 0.202 123 D C 0.720 177.028 176.300 0.014 0.000 0.974 123 D CA 1.189 55.205 54.000 0.026 0.000 0.841 123 D CB -0.183 40.632 40.800 0.025 0.000 0.953 123 D HN 0.411 nan 8.370 nan 0.000 0.478 124 N N -0.459 118.223 118.700 -0.030 0.000 2.416 124 N HA 0.064 4.819 4.740 0.025 0.000 0.177 124 N C 1.377 176.852 175.510 -0.058 0.000 1.036 124 N CA 1.100 54.088 53.050 -0.104 0.000 0.901 124 N CB 0.452 38.870 38.487 -0.115 0.000 0.976 124 N HN 0.328 nan 8.380 nan 0.000 0.444 125 G N 1.245 110.047 108.800 0.003 0.000 2.132 125 G HA2 -0.251 3.724 3.960 0.025 0.000 0.228 125 G HA3 -0.251 3.724 3.960 0.025 0.000 0.228 125 G C -0.147 174.727 174.900 -0.043 0.000 1.000 125 G CA 0.049 45.184 45.100 0.057 0.000 0.693 125 G HN 0.391 nan 8.290 nan 0.000 0.515 126 E N 0.000 120.100 120.200 -0.167 0.000 0.000 126 E HA 0.000 4.365 4.350 0.025 0.000 0.000 126 E CA 0.000 56.160 56.400 -0.400 0.000 0.000 126 E CB 0.000 29.530 29.700 -0.283 0.000 0.000 126 E HN 0.000 nan 8.360 nan 0.000 0.000