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 2hqh_1_C DATA FIRST_RESID 27 DATA SEQUENCE LRVGSRVEVI GKGHRGTVAY VGATLFATGK WVGVILDEAK GKNDGTVQGR DATA SEQUENCE KYFTCDEGHG IFVRQSQIQV F 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 27 L HA 0.000 nan 4.340 nan 0.000 0.000 27 L C 0.000 176.862 176.870 -0.014 0.000 0.000 27 L CA 0.000 54.833 54.840 -0.012 0.000 0.000 27 L CB 0.000 42.049 42.059 -0.016 0.000 0.000 28 R N 2.959 123.453 120.500 -0.011 0.000 2.781 28 R HA 0.818 5.158 4.340 0.000 0.000 0.269 28 R C -1.370 174.919 176.300 -0.018 0.000 1.025 28 R CA -1.058 55.031 56.100 -0.017 0.000 0.914 28 R CB 1.498 31.791 30.300 -0.012 0.000 1.236 28 R HN 0.104 nan 8.270 nan 0.000 0.465 29 V N 1.481 121.380 119.914 -0.024 0.000 2.557 29 V HA 0.247 4.367 4.120 0.000 0.000 0.301 29 V C 1.389 177.478 176.094 -0.010 0.000 1.026 29 V CA 2.103 64.390 62.300 -0.022 0.000 1.137 29 V CB 0.465 32.280 31.823 -0.013 0.000 0.917 29 V HN 1.128 nan 8.190 nan 0.000 0.484 30 G N 3.828 112.622 108.800 -0.011 0.000 2.238 30 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 30 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 30 G C 0.401 175.306 174.900 0.010 0.000 0.996 30 G CA 0.054 45.154 45.100 0.000 0.000 0.632 30 G HN 0.713 nan 8.290 nan 0.000 0.503 31 S N 1.992 117.699 115.700 0.011 0.000 2.562 31 S HA 0.527 4.997 4.470 0.000 0.000 0.281 31 S C 0.619 175.254 174.600 0.058 0.000 1.333 31 S CA -0.318 57.901 58.200 0.032 0.000 1.052 31 S CB 0.862 64.076 63.200 0.024 0.000 0.884 31 S HN 0.389 nan 8.310 nan 0.000 0.506 32 R N 2.155 122.719 120.500 0.107 0.000 2.308 32 R HA 0.458 4.798 4.340 0.000 0.000 0.305 32 R C -0.020 176.454 176.300 0.289 0.000 1.053 32 R CA -0.260 55.949 56.100 0.181 0.000 0.957 32 R CB 0.616 31.025 30.300 0.181 0.000 1.022 32 R HN 0.538 nan 8.270 nan 0.000 0.461 33 V N -1.342 118.732 119.914 0.266 0.000 3.167 33 V HA 0.635 4.755 4.120 0.000 0.000 0.310 33 V C -0.541 175.676 176.094 0.205 0.000 1.207 33 V CA -0.987 61.399 62.300 0.143 0.000 1.059 33 V CB 2.559 34.406 31.823 0.039 0.000 1.079 33 V HN 0.744 nan 8.190 nan 0.000 0.446 34 E N 0.420 120.604 120.200 -0.026 0.000 2.272 34 E HA 0.584 4.934 4.350 0.000 0.000 0.269 34 E C -1.696 174.895 176.600 -0.015 0.000 0.877 34 E CA -0.790 55.633 56.400 0.038 0.000 0.755 34 E CB 2.579 32.230 29.700 -0.083 0.000 1.192 34 E HN 0.698 nan 8.360 nan 0.000 0.422 35 V N 5.854 125.786 119.914 0.030 0.000 2.439 35 V HA 0.111 4.231 4.120 0.000 0.000 0.271 35 V C 0.669 176.726 176.094 -0.061 0.000 1.040 35 V CA -0.034 62.262 62.300 -0.007 0.000 1.002 35 V CB 0.103 31.930 31.823 0.008 0.000 1.000 35 V HN 0.633 nan 8.190 nan 0.000 0.477 36 I N 5.313 125.846 120.570 -0.062 0.000 2.752 36 I HA 0.223 4.393 4.170 0.000 0.000 0.289 36 I C 1.624 177.696 176.117 -0.075 0.000 1.197 36 I CA 1.538 62.796 61.300 -0.070 0.000 1.432 36 I CB -0.085 37.878 38.000 -0.062 0.000 1.359 36 I HN 0.896 nan 8.210 nan 0.000 0.571 37 G N 5.032 113.789 108.800 -0.071 0.000 2.990 37 G HA2 -0.366 3.594 3.960 0.000 0.000 0.225 37 G HA3 -0.366 3.594 3.960 0.000 0.000 0.225 37 G C 1.192 176.027 174.900 -0.108 0.000 1.304 37 G CA 0.471 45.529 45.100 -0.070 0.000 0.816 37 G HN 0.620 nan 8.290 nan 0.000 0.528 38 K N 1.012 121.301 120.400 -0.185 0.000 2.148 38 K HA 0.247 4.567 4.320 0.000 0.000 0.204 38 K C 2.036 178.406 176.600 -0.384 0.000 1.050 38 K CA 1.140 57.204 56.287 -0.372 0.000 0.942 38 K CB -0.337 31.779 32.500 -0.639 0.000 0.724 38 K HN 1.613 nan 8.250 nan 0.000 0.446 39 G N 1.780 110.454 108.800 -0.211 0.000 2.159 39 G HA2 -0.269 3.691 3.960 0.000 0.000 0.256 39 G HA3 -0.269 3.691 3.960 0.000 0.000 0.256 39 G C -0.458 174.496 174.900 0.091 0.000 0.977 39 G CA 0.164 45.243 45.100 -0.035 0.000 0.652 39 G HN 0.548 nan 8.290 nan 0.000 0.531 40 H N 0.896 120.001 119.070 0.058 0.000 2.819 40 H HA 0.469 5.025 4.556 0.000 0.000 0.303 40 H C 1.010 176.394 175.328 0.094 0.000 1.058 40 H CA -0.459 55.626 56.048 0.062 0.000 1.471 40 H CB 0.552 30.340 29.762 0.042 0.000 1.480 40 H HN 0.302 nan 8.280 nan 0.000 0.517 41 R N 2.410 123.050 120.500 0.233 0.000 2.573 41 R HA 0.635 4.976 4.340 0.000 0.000 0.272 41 R C 0.117 176.512 176.300 0.158 0.000 1.009 41 R CA -0.642 55.592 56.100 0.223 0.000 1.059 41 R CB 1.727 32.140 30.300 0.187 0.000 1.112 41 R HN 0.801 nan 8.270 nan 0.000 0.517 42 G N -0.223 108.667 108.800 0.151 0.000 2.489 42 G HA2 0.296 4.256 3.960 0.000 0.000 0.305 42 G HA3 0.296 4.256 3.960 0.000 0.000 0.305 42 G C -1.481 173.464 174.900 0.075 0.000 1.311 42 G CA -0.482 44.675 45.100 0.094 0.000 0.813 42 G HN 0.386 nan 8.290 nan 0.000 0.480 43 T N 0.300 114.870 114.554 0.027 0.000 2.841 43 T HA 0.530 4.880 4.350 0.000 0.000 0.283 43 T C -0.055 174.612 174.700 -0.055 0.000 1.000 43 T CA -0.320 61.783 62.100 0.004 0.000 0.977 43 T CB 1.829 70.695 68.868 -0.004 0.000 0.979 43 T HN 0.529 nan 8.240 nan 0.000 0.446 44 V N 2.898 122.783 119.914 -0.048 0.000 2.529 44 V HA 0.360 4.480 4.120 0.000 0.000 0.292 44 V C 1.038 177.052 176.094 -0.132 0.000 1.028 44 V CA 0.354 62.598 62.300 -0.093 0.000 1.074 44 V CB 0.709 32.507 31.823 -0.042 0.000 0.958 44 V HN 1.153 nan 8.190 nan 0.000 0.481 45 A N 4.752 127.411 122.820 -0.269 0.000 2.419 45 A HA 0.425 4.745 4.320 0.000 0.000 0.233 45 A C 0.027 177.570 177.584 -0.068 0.000 1.217 45 A CA 0.099 51.985 52.037 -0.252 0.000 0.944 45 A CB 0.384 19.071 19.000 -0.521 0.000 1.025 45 A HN 0.773 nan 8.150 nan 0.000 0.524 46 Y N -1.219 118.960 120.300 -0.200 0.000 2.480 46 Y HA 0.493 5.043 4.550 0.000 0.000 0.329 46 Y C -1.906 174.054 175.900 0.100 0.000 1.127 46 Y CA -0.902 57.226 58.100 0.048 0.000 1.037 46 Y CB 1.808 40.417 38.460 0.249 0.000 1.320 46 Y HN -0.065 nan 8.280 nan 0.000 0.446 47 V N 5.567 125.258 119.914 -0.372 0.000 2.532 47 V HA 0.917 5.038 4.120 0.000 0.000 0.294 47 V C -0.081 175.824 176.094 -0.315 0.000 1.036 47 V CA 0.166 62.372 62.300 -0.157 0.000 0.876 47 V CB 0.934 32.703 31.823 -0.090 0.000 1.012 47 V HN 1.232 nan 8.190 nan 0.000 0.432 48 G N 3.301 112.072 108.800 -0.048 0.000 2.356 48 G HA2 0.611 4.572 3.960 0.000 0.000 0.266 48 G HA3 0.611 4.572 3.960 0.000 0.000 0.266 48 G C -0.660 174.387 174.900 0.245 0.000 1.312 48 G CA 0.034 45.140 45.100 0.010 0.000 0.922 48 G HN 1.220 nan 8.290 nan 0.000 0.480 49 A N -0.486 122.457 122.820 0.204 0.000 2.351 49 A HA 0.864 5.184 4.320 0.000 0.000 0.257 49 A C 0.825 178.517 177.584 0.180 0.000 1.087 49 A CA 1.140 53.282 52.037 0.175 0.000 0.798 49 A CB 0.355 19.417 19.000 0.102 0.000 1.033 49 A HN 2.268 nan 8.150 nan 0.000 0.488 50 T N -1.393 113.097 114.554 -0.107 0.000 2.804 50 T HA 0.570 4.920 4.350 0.000 0.000 0.290 50 T C 0.470 174.945 174.700 -0.375 0.000 1.099 50 T CA -0.653 61.178 62.100 -0.448 0.000 1.011 50 T CB 0.672 68.515 68.868 -1.708 0.000 1.291 50 T HN 0.310 nan 8.240 nan 0.000 0.523 51 L N -0.003 121.061 121.223 -0.264 0.000 2.477 51 L HA 0.244 4.585 4.340 0.000 0.000 0.220 51 L C 2.005 178.792 176.870 -0.138 0.000 1.106 51 L CA 0.285 55.056 54.840 -0.114 0.000 0.851 51 L CB -0.435 41.645 42.059 0.036 0.000 0.994 51 L HN 0.746 nan 8.230 nan 0.000 0.462 52 F N -0.212 119.651 119.950 -0.145 0.000 2.456 52 F HA 0.496 5.023 4.527 0.000 0.000 0.298 52 F C 0.762 176.490 175.800 -0.121 0.000 1.104 52 F CA -0.265 57.628 58.000 -0.178 0.000 1.435 52 F CB -0.487 38.324 39.000 -0.316 0.000 1.078 52 F HN -0.084 nan 8.300 nan 0.000 0.546 53 A N 0.167 122.883 122.820 -0.174 0.000 2.594 53 A HA 0.528 4.848 4.320 0.000 0.000 0.296 53 A C 0.035 177.717 177.584 0.163 0.000 1.056 53 A CA -0.359 51.762 52.037 0.139 0.000 0.693 53 A CB -0.024 19.250 19.000 0.457 0.000 1.278 53 A HN 0.335 nan 8.150 nan 0.000 0.408 54 T N -0.212 114.433 114.554 0.150 0.000 2.701 54 T HA 0.655 5.005 4.350 0.000 0.000 0.303 54 T C 0.974 175.720 174.700 0.076 0.000 1.030 54 T CA 0.815 62.968 62.100 0.089 0.000 1.010 54 T CB 0.606 69.499 68.868 0.042 0.000 1.007 54 T HN 2.758 nan 8.240 nan 0.000 0.532 55 G N 0.109 108.901 108.800 -0.014 0.000 2.795 55 G HA2 -0.145 3.815 3.960 0.000 0.000 0.664 55 G HA3 -0.145 3.815 3.960 0.000 0.000 0.664 55 G C -0.515 174.277 174.900 -0.179 0.000 1.381 55 G CA -0.210 44.815 45.100 -0.124 0.000 0.853 55 G HN 0.997 nan 8.290 nan 0.000 0.545 56 K N -0.399 119.868 120.400 -0.222 0.000 2.368 56 K HA 0.404 4.724 4.320 0.000 0.000 0.282 56 K C -0.601 175.814 176.600 -0.309 0.000 1.035 56 K CA -0.297 55.898 56.287 -0.154 0.000 0.973 56 K CB 0.363 32.797 32.500 -0.110 0.000 0.957 56 K HN 0.440 nan 8.250 nan 0.000 0.474 57 W N 2.871 124.227 121.300 0.094 0.000 2.761 57 W HA 0.394 5.054 4.660 0.000 0.000 0.340 57 W C -1.110 175.601 176.519 0.320 0.000 1.072 57 W CA -0.881 56.588 57.345 0.207 0.000 1.215 57 W CB 1.898 31.461 29.460 0.173 0.000 1.420 57 W HN 0.099 nan 8.180 nan 0.000 0.519 58 V N 2.798 123.070 119.914 0.596 0.000 2.378 58 V HA 0.616 4.736 4.120 0.000 0.000 0.288 58 V C 0.340 176.647 176.094 0.356 0.000 1.016 58 V CA -0.841 61.690 62.300 0.385 0.000 0.840 58 V CB 0.944 32.876 31.823 0.183 0.000 0.994 58 V HN 0.684 nan 8.190 nan 0.000 0.431 59 G N 3.841 112.743 108.800 0.169 0.000 2.339 59 G HA2 0.560 4.520 3.960 0.000 0.000 0.287 59 G HA3 0.560 4.520 3.960 0.000 0.000 0.287 59 G C -0.782 173.750 174.900 -0.613 0.000 1.163 59 G CA -0.226 44.539 45.100 -0.558 0.000 0.872 59 G HN 0.540 nan 8.290 nan 0.000 0.464 60 V N 3.683 123.301 119.914 -0.494 0.000 2.680 60 V HA 0.405 4.525 4.120 0.000 0.000 0.309 60 V C -0.081 175.882 176.094 -0.220 0.000 1.052 60 V CA -0.706 61.412 62.300 -0.304 0.000 0.908 60 V CB 2.055 33.830 31.823 -0.080 0.000 1.001 60 V HN 0.658 nan 8.190 nan 0.000 0.431 61 I N 5.177 125.658 120.570 -0.149 0.000 2.307 61 I HA 0.328 4.498 4.170 0.000 0.000 0.287 61 I C -0.210 175.950 176.117 0.072 0.000 1.054 61 I CA -0.211 61.109 61.300 0.033 0.000 1.218 61 I CB 0.858 38.878 38.000 0.032 0.000 1.398 61 I HN 0.367 nan 8.210 nan 0.000 0.475 62 L N 5.640 126.939 121.223 0.127 0.000 2.426 62 L HA 0.121 4.461 4.340 0.000 0.000 0.271 62 L C 1.202 178.194 176.870 0.204 0.000 1.169 62 L CA -0.275 54.641 54.840 0.125 0.000 0.836 62 L CB 0.618 42.714 42.059 0.061 0.000 1.112 62 L HN 0.542 nan 8.230 nan 0.000 0.465 63 D N 0.919 121.401 120.400 0.136 0.000 2.149 63 D HA -0.092 4.548 4.640 0.000 0.000 0.198 63 D C 0.410 176.831 176.300 0.203 0.000 0.990 63 D CA 1.425 55.502 54.000 0.129 0.000 0.839 63 D CB 0.269 41.113 40.800 0.072 0.000 0.948 63 D HN 0.560 nan 8.370 nan 0.000 0.460 64 E N -0.807 119.452 120.200 0.099 0.000 2.249 64 E HA 0.600 4.950 4.350 0.000 0.000 0.263 64 E C -0.696 175.680 176.600 -0.374 0.000 0.950 64 E CA -0.828 55.554 56.400 -0.030 0.000 0.827 64 E CB 1.790 31.445 29.700 -0.075 0.000 1.220 64 E HN -0.114 nan 8.360 nan 0.000 0.411 65 A N 2.257 124.705 122.820 -0.620 0.000 3.048 65 A HA 0.047 4.367 4.320 0.000 0.000 0.264 65 A C 0.231 177.589 177.584 -0.376 0.000 1.796 65 A CA 0.114 51.706 52.037 -0.741 0.000 1.445 65 A CB -0.330 18.328 19.000 -0.571 0.000 1.074 65 A HN 0.283 nan 8.150 nan 0.000 0.621 66 K N 0.771 120.963 120.400 -0.346 0.000 2.414 66 K HA 0.174 4.494 4.320 0.000 0.000 0.204 66 K C 0.956 177.457 176.600 -0.165 0.000 1.026 66 K CA 0.514 56.612 56.287 -0.316 0.000 1.108 66 K CB 0.886 32.963 32.500 -0.705 0.000 0.855 66 K HN 0.582 nan 8.250 nan 0.000 0.517 67 G N 0.622 109.346 108.800 -0.127 0.000 2.606 67 G HA2 0.247 4.207 3.960 0.000 0.000 0.262 67 G HA3 0.247 4.207 3.960 0.000 0.000 0.262 67 G C 0.315 175.193 174.900 -0.036 0.000 1.394 67 G CA -0.294 44.782 45.100 -0.040 0.000 1.044 67 G HN 0.025 nan 8.290 nan 0.000 0.553 68 K N -0.687 119.703 120.400 -0.015 0.000 2.438 68 K HA 0.188 4.508 4.320 0.000 0.000 0.206 68 K C -0.151 176.427 176.600 -0.035 0.000 1.081 68 K CA 0.002 56.272 56.287 -0.029 0.000 1.053 68 K CB 0.605 33.085 32.500 -0.033 0.000 0.908 68 K HN 0.611 nan 8.250 nan 0.000 0.556 69 N N -0.549 118.136 118.700 -0.025 0.000 3.439 69 N HA 0.061 4.801 4.740 0.000 0.000 0.313 69 N C -1.166 174.314 175.510 -0.050 0.000 1.598 69 N CA -0.700 52.322 53.050 -0.048 0.000 0.830 69 N CB 0.399 38.846 38.487 -0.066 0.000 1.849 69 N HN -0.163 nan 8.380 nan 0.000 0.598 70 D N -2.889 117.445 120.400 -0.110 0.000 2.571 70 D HA 0.289 4.929 4.640 0.000 0.000 0.239 70 D C 0.861 176.969 176.300 -0.321 0.000 1.267 70 D CA 0.124 54.053 54.000 -0.118 0.000 0.823 70 D CB -0.319 40.440 40.800 -0.068 0.000 1.056 70 D HN 1.069 nan 8.370 nan 0.000 0.494 71 G N -0.261 108.147 108.800 -0.654 0.000 2.213 71 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 71 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 71 G C 0.255 174.816 174.900 -0.565 0.000 0.991 71 G CA 0.226 44.467 45.100 -1.433 0.000 0.629 71 G HN 0.461 nan 8.290 nan 0.000 0.517 72 T N 0.656 115.069 114.554 -0.234 0.000 2.807 72 T HA 0.640 4.990 4.350 0.000 0.000 0.279 72 T C -0.506 174.215 174.700 0.035 0.000 0.993 72 T CA -0.327 61.742 62.100 -0.050 0.000 0.970 72 T CB 2.706 71.521 68.868 -0.088 0.000 0.950 72 T HN 0.608 nan 8.240 nan 0.000 0.441 73 V N 3.931 123.944 119.914 0.164 0.000 2.577 73 V HA 0.370 4.490 4.120 0.000 0.000 0.303 73 V C 0.117 176.263 176.094 0.087 0.000 1.042 73 V CA -0.784 61.560 62.300 0.074 0.000 0.872 73 V CB 1.600 33.385 31.823 -0.063 0.000 0.998 73 V HN 1.032 nan 8.190 nan 0.000 0.423 74 Q N 3.180 122.980 119.800 -0.000 0.000 2.453 74 Q HA -0.265 4.075 4.340 0.000 0.000 0.294 74 Q C 1.195 177.202 176.000 0.013 0.000 1.295 74 Q CA 1.003 56.812 55.803 0.009 0.000 0.853 74 Q CB -1.249 27.511 28.738 0.036 0.000 1.193 74 Q HN 1.668 nan 8.270 nan 0.000 0.461 75 G N -0.437 108.356 108.800 -0.011 0.000 2.176 75 G HA2 -0.346 3.614 3.960 0.000 0.000 0.253 75 G HA3 -0.346 3.614 3.960 0.000 0.000 0.253 75 G C -0.088 174.768 174.900 -0.073 0.000 0.979 75 G CA 0.320 45.399 45.100 -0.035 0.000 0.641 75 G HN 0.341 nan 8.290 nan 0.000 0.530 76 R N 0.619 121.060 120.500 -0.099 0.000 2.494 76 R HA 0.641 4.981 4.340 0.000 0.000 0.305 76 R C -0.203 175.855 176.300 -0.404 0.000 0.959 76 R CA -1.052 54.872 56.100 -0.293 0.000 0.864 76 R CB 0.812 30.846 30.300 -0.442 0.000 1.159 76 R HN 0.194 nan 8.270 nan 0.000 0.446 77 K N 4.170 124.350 120.400 -0.366 0.000 2.285 77 K HA 0.151 4.471 4.320 0.000 0.000 0.286 77 K C -0.498 175.896 176.600 -0.344 0.000 1.072 77 K CA -0.068 56.063 56.287 -0.260 0.000 0.913 77 K CB 0.456 32.871 32.500 -0.142 0.000 1.067 77 K HN 0.665 nan 8.250 nan 0.000 0.479 78 Y N 4.058 124.325 120.300 -0.055 0.000 2.500 78 Y HA 0.155 4.706 4.550 0.000 0.000 0.284 78 Y C 0.217 176.260 175.900 0.239 0.000 1.118 78 Y CA 0.044 58.142 58.100 -0.004 0.000 1.241 78 Y CB 0.374 38.818 38.460 -0.028 0.000 1.171 78 Y HN 0.604 nan 8.280 nan 0.000 0.540 79 F N -3.361 116.707 119.950 0.197 0.000 2.923 79 F HA 0.760 5.287 4.527 0.000 0.000 0.323 79 F C -1.013 174.836 175.800 0.081 0.000 1.189 79 F CA -1.465 56.621 58.000 0.144 0.000 0.930 79 F CB 1.229 40.315 39.000 0.144 0.000 1.414 79 F HN -0.493 nan 8.300 nan 0.000 0.496 80 T N 1.392 116.109 114.554 0.272 0.000 2.841 80 T HA 0.643 4.993 4.350 0.000 0.000 0.285 80 T C -0.987 173.812 174.700 0.164 0.000 0.991 80 T CA -0.475 61.687 62.100 0.104 0.000 0.966 80 T CB 0.818 69.733 68.868 0.079 0.000 0.962 80 T HN 1.153 nan 8.240 nan 0.000 0.438 81 C N 0.966 120.314 119.300 0.079 0.000 3.295 81 C HA 0.676 5.136 4.460 0.000 0.000 0.341 81 C C -1.258 173.752 174.990 0.033 0.000 1.418 81 C CA -1.192 57.878 59.018 0.086 0.000 1.240 81 C CB 0.815 28.673 27.740 0.197 0.000 1.562 81 C HN 0.645 nan 8.230 nan 0.000 0.457 82 D N 1.526 121.925 120.400 -0.001 0.000 2.414 82 D HA 0.353 4.993 4.640 0.000 0.000 0.242 82 D C 0.126 176.509 176.300 0.139 0.000 1.129 82 D CA 0.624 54.643 54.000 0.032 0.000 0.885 82 D CB 0.731 41.508 40.800 -0.039 0.000 1.198 82 D HN 0.768 nan 8.370 nan 0.000 0.437 83 E N 0.163 120.417 120.200 0.090 0.000 2.529 83 E HA 0.194 4.544 4.350 0.000 0.000 0.259 83 E C 1.177 177.831 176.600 0.090 0.000 0.966 83 E CA 1.055 57.493 56.400 0.063 0.000 0.937 83 E CB 0.037 29.753 29.700 0.027 0.000 0.923 83 E HN 0.609 nan 8.360 nan 0.000 0.468 84 G N 4.532 113.348 108.800 0.027 0.000 2.225 84 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 84 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 84 G C 0.937 175.762 174.900 -0.126 0.000 0.988 84 G CA 0.438 45.505 45.100 -0.057 0.000 0.625 84 G HN 0.708 nan 8.290 nan 0.000 0.527 85 H N 0.866 119.938 119.070 0.004 0.000 2.562 85 H HA 0.279 4.835 4.556 0.000 0.000 0.267 85 H C 1.885 177.251 175.328 0.063 0.000 0.959 85 H CA 0.866 56.927 56.048 0.022 0.000 1.204 85 H CB 0.560 30.341 29.762 0.032 0.000 1.430 85 H HN 0.501 nan 8.280 nan 0.000 0.545 86 G N 1.005 109.917 108.800 0.186 0.000 2.400 86 G HA2 0.496 4.456 3.960 0.000 0.000 0.301 86 G HA3 0.496 4.456 3.960 0.000 0.000 0.301 86 G C -0.786 174.187 174.900 0.121 0.000 1.154 86 G CA -0.283 44.963 45.100 0.243 0.000 0.852 86 G HN 0.221 nan 8.290 nan 0.000 0.511 87 I N 0.014 120.647 120.570 0.105 0.000 2.842 87 I HA 0.536 4.706 4.170 0.000 0.000 0.297 87 I C -1.695 174.409 176.117 -0.020 0.000 1.380 87 I CA -1.021 60.307 61.300 0.048 0.000 1.018 87 I CB 2.040 40.084 38.000 0.073 0.000 1.311 87 I HN 0.366 nan 8.210 nan 0.000 0.439 88 F N 6.639 126.656 119.950 0.112 0.000 2.444 88 F HA 0.702 5.229 4.527 0.000 0.000 0.342 88 F C -0.107 175.893 175.800 0.332 0.000 1.121 88 F CA -0.405 57.713 58.000 0.196 0.000 0.997 88 F CB 1.925 40.913 39.000 -0.020 0.000 1.130 88 F HN 0.221 nan 8.300 nan 0.000 0.454 89 V N 1.007 121.326 119.914 0.676 0.000 3.159 89 V HA 0.693 4.813 4.120 0.000 0.000 0.308 89 V C -0.546 175.797 176.094 0.416 0.000 1.190 89 V CA -1.307 61.321 62.300 0.546 0.000 1.037 89 V CB 1.889 33.872 31.823 0.268 0.000 1.060 89 V HN 0.535 nan 8.190 nan 0.000 0.437 90 R N 1.703 122.269 120.500 0.111 0.000 2.582 90 R HA 0.261 4.601 4.340 0.000 0.000 0.271 90 R C 1.543 177.822 176.300 -0.036 0.000 1.078 90 R CA 0.306 56.310 56.100 -0.160 0.000 1.127 90 R CB 0.909 31.068 30.300 -0.236 0.000 1.038 90 R HN 1.052 nan 8.270 nan 0.000 0.500 91 Q N 0.369 120.131 119.800 -0.064 0.000 2.364 91 Q HA -0.127 4.213 4.340 0.000 0.000 0.209 91 Q C 0.897 176.875 176.000 -0.036 0.000 0.977 91 Q CA 1.852 57.637 55.803 -0.031 0.000 0.885 91 Q CB -0.037 28.676 28.738 -0.041 0.000 0.941 91 Q HN 0.605 nan 8.270 nan 0.000 0.464 92 S N 0.003 115.674 115.700 -0.049 0.000 2.515 92 S HA -0.047 4.423 4.470 0.000 0.000 0.231 92 S C 1.634 176.217 174.600 -0.029 0.000 0.987 92 S CA 0.438 58.612 58.200 -0.042 0.000 0.936 92 S CB 0.105 63.276 63.200 -0.048 0.000 0.766 92 S HN 0.325 nan 8.310 nan 0.000 0.528 93 Q N 1.019 120.813 119.800 -0.011 0.000 2.424 93 Q HA 0.391 4.732 4.340 0.000 0.000 0.204 93 Q C 0.912 176.907 176.000 -0.009 0.000 0.933 93 Q CA 0.280 56.084 55.803 0.002 0.000 0.929 93 Q CB -0.012 28.749 28.738 0.039 0.000 1.037 93 Q HN 0.848 nan 8.270 nan 0.000 0.511 94 I N -1.574 118.986 120.570 -0.017 0.000 3.002 94 I HA 0.506 4.676 4.170 0.000 0.000 0.310 94 I C -0.711 175.363 176.117 -0.072 0.000 1.087 94 I CA -1.370 59.908 61.300 -0.036 0.000 1.017 94 I CB 2.077 40.073 38.000 -0.007 0.000 1.226 94 I HN -0.198 nan 8.210 nan 0.000 0.443 95 Q N 2.274 121.999 119.800 -0.125 0.000 2.421 95 Q HA 0.713 5.053 4.340 0.000 0.000 0.280 95 Q C -1.805 174.053 176.000 -0.235 0.000 1.085 95 Q CA -0.989 54.712 55.803 -0.169 0.000 0.807 95 Q CB 2.722 31.339 28.738 -0.202 0.000 1.405 95 Q HN 0.566 nan 8.270 nan 0.000 0.419 96 V N 2.215 122.021 119.914 -0.180 0.000 2.644 96 V HA 0.379 4.499 4.120 0.000 0.000 0.295 96 V C -0.206 175.777 176.094 -0.185 0.000 1.053 96 V CA -0.411 61.811 62.300 -0.129 0.000 0.987 96 V CB 0.462 32.263 31.823 -0.036 0.000 1.006 96 V HN 0.661 nan 8.190 nan 0.000 0.472 97 F N 0.000 119.949 119.950 -0.001 0.000 0.000 97 F HA 0.000 4.527 4.527 0.000 0.000 0.000 97 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 97 F CB 0.000 39.001 39.000 0.002 0.000 0.000 97 F HN 0.000 nan 8.300 nan 0.000 0.000