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 3hnx_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSYADSSRN AVLTNGGRTL RAECRNADGN WVTSELDLDT IIGNNDGHFQ DATA SEQUENCE WGGQNFTETA EDIRFHPKEG AAEQPILRAR LRDCNGEFHD RDVNLNRIQN DATA SEQUENCE VNGRLVFQ 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.310 175.328 -0.030 0.000 0.993 0 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 0 H CB 0.000 29.730 29.762 -0.053 0.000 1.292 1 M N 1.452 121.016 119.600 -0.060 0.000 4.046 1 M HA -0.102 4.377 4.480 -0.001 0.000 0.157 1 M C -0.561 175.564 176.300 -0.292 0.000 1.532 1 M CA 1.042 56.276 55.300 -0.111 0.000 1.097 1 M CB -0.598 31.943 32.600 -0.098 0.000 1.346 1 M HN 0.489 nan 8.290 nan 0.000 0.191 2 S N 3.803 119.464 115.700 -0.064 0.000 2.558 2 S HA 0.092 4.561 4.470 -0.001 0.000 0.293 2 S C 1.223 175.753 174.600 -0.117 0.000 1.292 2 S CA 0.562 58.725 58.200 -0.062 0.000 1.063 2 S CB 0.284 63.449 63.200 -0.059 0.000 0.831 2 S HN 0.993 nan 8.310 nan 0.000 0.499 3 Y N 3.871 124.161 120.300 -0.017 0.000 2.241 3 Y HA -0.081 4.471 4.550 0.003 0.000 0.286 3 Y C 1.996 177.935 175.900 0.064 0.000 1.166 3 Y CA 1.357 59.469 58.100 0.021 0.000 1.203 3 Y CB -1.068 37.424 38.460 0.053 0.000 0.977 3 Y HN 0.659 nan 8.280 nan 0.000 0.529 4 A N 0.455 122.689 122.820 -0.978 0.000 2.119 4 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 4 A C 1.536 178.989 177.584 -0.219 0.000 1.153 4 A CA 1.361 52.976 52.037 -0.703 0.000 0.692 4 A CB -0.621 17.997 19.000 -0.638 0.000 0.799 4 A HN 0.540 nan 8.150 nan 0.000 0.458 5 D N -0.187 120.123 120.400 -0.150 0.000 2.347 5 D HA -0.023 4.616 4.640 -0.001 0.000 0.215 5 D C 1.182 177.482 176.300 0.000 0.000 0.976 5 D CA 1.358 55.326 54.000 -0.054 0.000 0.884 5 D CB 0.109 40.880 40.800 -0.048 0.000 0.915 5 D HN 0.562 nan 8.370 nan 0.000 0.526 6 S N -1.709 114.007 115.700 0.026 0.000 3.073 6 S HA 0.357 4.826 4.470 -0.001 0.000 0.252 6 S C 0.158 174.867 174.600 0.182 0.000 0.953 6 S CA -0.609 57.626 58.200 0.058 0.000 1.105 6 S CB 0.474 63.665 63.200 -0.015 0.000 1.070 6 S HN -0.149 nan 8.310 nan 0.000 0.574 7 S N 1.601 117.467 115.700 0.276 0.000 2.661 7 S HA 0.867 5.336 4.470 -0.001 0.000 0.285 7 S C -0.723 174.091 174.600 0.357 0.000 1.138 7 S CA -1.141 57.323 58.200 0.439 0.000 0.855 7 S CB 1.982 65.458 63.200 0.459 0.000 1.136 7 S HN 0.760 nan 8.310 nan 0.000 0.484 8 R N -0.152 120.507 120.500 0.266 0.000 2.764 8 R HA 0.604 4.943 4.340 -0.001 0.000 0.270 8 R C -1.247 175.088 176.300 0.059 0.000 1.014 8 R CA -0.813 55.323 56.100 0.061 0.000 0.904 8 R CB 0.247 30.420 30.300 -0.212 0.000 1.236 8 R HN 0.504 nan 8.270 nan 0.000 0.466 9 N N -1.381 117.340 118.700 0.035 0.000 2.741 9 N HA -0.184 4.555 4.740 -0.001 0.000 0.250 9 N C -0.737 174.844 175.510 0.119 0.000 1.115 9 N CA 1.158 54.231 53.050 0.040 0.000 0.724 9 N CB -1.326 37.145 38.487 -0.026 0.000 1.090 9 N HN 0.819 nan 8.380 nan 0.000 0.558 10 A N -0.057 122.893 122.820 0.215 0.000 2.477 10 A HA 0.520 4.839 4.320 -0.001 0.000 0.246 10 A C 0.904 178.707 177.584 0.365 0.000 1.078 10 A CA 0.362 52.584 52.037 0.310 0.000 0.770 10 A CB 0.665 19.971 19.000 0.510 0.000 1.011 10 A HN 0.698 nan 8.150 nan 0.000 0.494 11 V N 0.594 120.666 119.914 0.263 0.000 3.159 11 V HA 0.717 4.836 4.120 -0.001 0.000 0.308 11 V C -0.458 175.660 176.094 0.040 0.000 1.190 11 V CA -1.128 61.328 62.300 0.259 0.000 1.037 11 V CB 1.376 33.284 31.823 0.141 0.000 1.060 11 V HN 0.767 nan 8.190 nan 0.000 0.437 12 L N 2.256 123.490 121.223 0.019 0.000 2.379 12 L HA 0.796 5.135 4.340 -0.001 0.000 0.269 12 L C 0.720 177.580 176.870 -0.017 0.000 1.084 12 L CA 0.105 54.892 54.840 -0.089 0.000 0.802 12 L CB 1.706 43.711 42.059 -0.090 0.000 1.175 12 L HN 1.124 nan 8.230 nan 0.000 0.448 13 T N -2.212 112.321 114.554 -0.035 0.000 2.724 13 T HA 0.335 4.684 4.350 -0.001 0.000 0.274 13 T C 0.272 174.958 174.700 -0.024 0.000 0.984 13 T CA -0.618 61.472 62.100 -0.017 0.000 1.024 13 T CB 1.318 70.177 68.868 -0.015 0.000 1.320 13 T HN 0.589 nan 8.240 nan 0.000 0.555 14 N N -0.284 118.404 118.700 -0.020 0.000 2.754 14 N HA -0.130 4.609 4.740 -0.001 0.000 0.248 14 N C 0.822 176.313 175.510 -0.033 0.000 1.093 14 N CA 2.155 55.189 53.050 -0.027 0.000 0.699 14 N CB -1.561 36.906 38.487 -0.032 0.000 1.016 14 N HN 2.034 nan 8.380 nan 0.000 0.552 15 G N -1.480 107.306 108.800 -0.023 0.000 2.176 15 G HA2 0.088 4.047 3.960 -0.001 0.000 0.252 15 G HA3 0.088 4.047 3.960 -0.001 0.000 0.252 15 G C 1.464 176.349 174.900 -0.024 0.000 1.024 15 G CA 0.991 46.077 45.100 -0.024 0.000 0.755 15 G HN 1.836 nan 8.290 nan 0.000 0.507 16 G N -1.446 107.346 108.800 -0.013 0.000 2.141 16 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 16 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 16 G C 0.966 175.863 174.900 -0.005 0.000 0.982 16 G CA 1.101 46.206 45.100 0.007 0.000 0.662 16 G HN 0.976 nan 8.290 nan 0.000 0.527 17 R N -0.501 119.970 120.500 -0.048 0.000 2.237 17 R HA 0.176 4.515 4.340 -0.001 0.000 0.195 17 R C 0.207 176.485 176.300 -0.036 0.000 0.956 17 R CA 1.081 57.140 56.100 -0.069 0.000 1.029 17 R CB 0.415 30.652 30.300 -0.105 0.000 0.972 17 R HN 0.335 nan 8.270 nan 0.000 0.493 18 T N 1.561 116.083 114.554 -0.053 0.000 2.812 18 T HA 0.283 4.632 4.350 -0.001 0.000 0.282 18 T C -1.111 173.522 174.700 -0.113 0.000 0.990 18 T CA -0.621 61.440 62.100 -0.065 0.000 0.960 18 T CB 2.107 70.946 68.868 -0.048 0.000 0.948 18 T HN -0.095 nan 8.240 nan 0.000 0.438 19 L N 3.804 124.937 121.223 -0.150 0.000 2.331 19 L HA 0.598 4.937 4.340 -0.001 0.000 0.278 19 L C 0.170 176.955 176.870 -0.142 0.000 1.106 19 L CA -0.018 54.689 54.840 -0.222 0.000 0.824 19 L CB 0.406 42.287 42.059 -0.298 0.000 1.142 19 L HN 0.578 nan 8.230 nan 0.000 0.443 20 R N 4.283 124.722 120.500 -0.101 0.000 2.513 20 R HA 0.861 5.200 4.340 -0.001 0.000 0.301 20 R C -1.635 174.668 176.300 0.005 0.000 0.968 20 R CA -0.285 55.793 56.100 -0.038 0.000 0.872 20 R CB 1.486 31.778 30.300 -0.013 0.000 1.177 20 R HN 0.860 nan 8.270 nan 0.000 0.444 21 A N 3.369 126.205 122.820 0.027 0.000 2.594 21 A HA 0.457 4.776 4.320 -0.001 0.000 0.291 21 A C -1.478 176.184 177.584 0.129 0.000 1.105 21 A CA -0.849 51.250 52.037 0.102 0.000 0.694 21 A CB 1.747 20.834 19.000 0.146 0.000 1.291 21 A HN 0.764 nan 8.150 nan 0.000 0.410 22 E N 0.220 120.523 120.200 0.173 0.000 2.109 22 E HA 0.469 4.818 4.350 -0.001 0.000 0.278 22 E C -1.291 175.587 176.600 0.464 0.000 0.954 22 E CA -0.242 56.308 56.400 0.249 0.000 0.779 22 E CB 1.212 30.983 29.700 0.118 0.000 1.093 22 E HN 0.548 nan 8.360 nan 0.000 0.401 23 C N 3.299 122.839 119.300 0.401 0.000 2.379 23 C HA 0.398 4.857 4.460 -0.001 0.000 0.323 23 C C 0.358 175.410 174.990 0.102 0.000 1.262 23 C CA -0.869 58.324 59.018 0.291 0.000 1.581 23 C CB 0.618 28.456 27.740 0.164 0.000 2.221 23 C HN 0.757 nan 8.230 nan 0.000 0.497 24 R N 2.946 123.310 120.500 -0.226 0.000 2.491 24 R HA 0.214 4.553 4.340 -0.001 0.000 0.283 24 R C 0.281 176.410 176.300 -0.285 0.000 1.072 24 R CA 0.171 55.901 56.100 -0.618 0.000 1.048 24 R CB 0.484 30.225 30.300 -0.932 0.000 0.983 24 R HN 0.944 nan 8.270 nan 0.000 0.450 25 N N 2.890 121.444 118.700 -0.243 0.000 2.538 25 N HA 0.158 4.898 4.740 -0.001 0.000 0.292 25 N C 0.208 175.636 175.510 -0.136 0.000 1.262 25 N CA -0.224 52.744 53.050 -0.136 0.000 0.976 25 N CB 0.548 38.986 38.487 -0.082 0.000 1.161 25 N HN 0.455 nan 8.380 nan 0.000 0.598 26 A N -1.190 121.576 122.820 -0.090 0.000 2.168 26 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 26 A C 0.755 178.294 177.584 -0.075 0.000 1.152 26 A CA 0.843 52.833 52.037 -0.078 0.000 0.716 26 A CB -0.546 18.422 19.000 -0.055 0.000 0.794 26 A HN 0.654 nan 8.150 nan 0.000 0.465 27 D N -1.014 119.339 120.400 -0.078 0.000 2.349 27 D HA 0.213 4.852 4.640 -0.001 0.000 0.215 27 D C 1.447 177.691 176.300 -0.093 0.000 1.016 27 D CA 1.122 55.081 54.000 -0.068 0.000 0.870 27 D CB 0.153 40.922 40.800 -0.050 0.000 0.917 27 D HN 0.545 nan 8.370 nan 0.000 0.524 28 G N 0.808 109.521 108.800 -0.145 0.000 2.157 28 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.248 28 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.248 28 G C 0.250 174.977 174.900 -0.288 0.000 0.979 28 G CA -0.300 44.675 45.100 -0.208 0.000 0.650 28 G HN 0.208 nan 8.290 nan 0.000 0.529 29 N N -0.383 118.177 118.700 -0.234 0.000 2.492 29 N HA 0.528 5.267 4.740 -0.001 0.000 0.289 29 N C -0.267 175.075 175.510 -0.280 0.000 1.133 29 N CA -0.337 52.603 53.050 -0.184 0.000 0.961 29 N CB 0.583 39.045 38.487 -0.043 0.000 1.186 29 N HN 0.272 nan 8.380 nan 0.000 0.493 30 W N 0.521 121.832 121.300 0.018 0.000 2.287 30 W HA 0.416 5.074 4.660 -0.004 0.000 0.313 30 W C -0.167 176.365 176.519 0.021 0.000 1.267 30 W CA -0.521 56.838 57.345 0.023 0.000 1.201 30 W CB 0.636 30.111 29.460 0.025 0.000 1.196 30 W HN -0.067 nan 8.180 nan 0.000 0.536 31 V N 3.350 123.407 119.914 0.238 0.000 2.531 31 V HA 0.347 4.466 4.120 -0.001 0.000 0.301 31 V C -0.030 176.154 176.094 0.151 0.000 1.034 31 V CA -1.007 61.379 62.300 0.143 0.000 0.865 31 V CB 1.774 33.642 31.823 0.074 0.000 0.995 31 V HN 0.462 nan 8.190 nan 0.000 0.424 32 T N 3.491 118.113 114.554 0.113 0.000 2.832 32 T HA 0.433 4.782 4.350 -0.001 0.000 0.296 32 T C 0.052 174.790 174.700 0.063 0.000 0.968 32 T CA 0.064 62.218 62.100 0.090 0.000 1.107 32 T CB 1.133 70.040 68.868 0.065 0.000 0.916 32 T HN 0.680 nan 8.240 nan 0.000 0.517 33 S N 2.296 118.028 115.700 0.054 0.000 2.548 33 S HA 0.514 4.983 4.470 -0.001 0.000 0.286 33 S C -1.213 173.389 174.600 0.003 0.000 1.098 33 S CA -0.838 57.380 58.200 0.029 0.000 0.930 33 S CB 1.253 64.471 63.200 0.031 0.000 1.070 33 S HN 0.700 nan 8.310 nan 0.000 0.480 34 E N 1.287 121.483 120.200 -0.007 0.000 2.277 34 E HA 0.600 4.949 4.350 -0.001 0.000 0.266 34 E C -1.692 174.891 176.600 -0.028 0.000 0.901 34 E CA -0.903 55.482 56.400 -0.026 0.000 0.782 34 E CB 2.232 31.921 29.700 -0.017 0.000 1.228 34 E HN 0.351 nan 8.360 nan 0.000 0.424 35 L N 2.398 123.592 121.223 -0.048 0.000 2.439 35 L HA 0.272 4.612 4.340 -0.001 0.000 0.270 35 L C -1.296 175.556 176.870 -0.029 0.000 0.972 35 L CA -0.622 54.201 54.840 -0.029 0.000 0.836 35 L CB 1.655 43.693 42.059 -0.035 0.000 1.255 35 L HN 0.394 nan 8.230 nan 0.000 0.404 36 D N 4.576 124.971 120.400 -0.007 0.000 2.342 36 D HA 0.088 4.727 4.640 -0.001 0.000 0.260 36 D C 1.141 177.448 176.300 0.012 0.000 1.278 36 D CA 0.233 54.231 54.000 -0.004 0.000 0.910 36 D CB 0.684 41.484 40.800 0.001 0.000 1.079 36 D HN 0.660 nan 8.370 nan 0.000 0.496 37 L N 2.754 123.989 121.223 0.020 0.000 2.265 37 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 37 L C 1.520 178.470 176.870 0.133 0.000 1.117 37 L CA 0.624 55.502 54.840 0.064 0.000 0.782 37 L CB -0.105 42.031 42.059 0.129 0.000 0.914 37 L HN 0.340 nan 8.230 nan 0.000 0.441 38 D N -0.428 120.025 120.400 0.089 0.000 2.350 38 D HA -0.121 4.519 4.640 -0.001 0.000 0.216 38 D C 2.133 178.471 176.300 0.062 0.000 0.968 38 D CA 1.552 55.593 54.000 0.068 0.000 0.894 38 D CB 0.089 40.865 40.800 -0.040 0.000 0.909 38 D HN 0.412 nan 8.370 nan 0.000 0.520 39 T N -1.794 112.791 114.554 0.052 0.000 3.088 39 T HA 0.011 4.360 4.350 -0.001 0.000 0.259 39 T C 1.807 176.551 174.700 0.074 0.000 1.122 39 T CA 0.280 62.416 62.100 0.060 0.000 1.095 39 T CB -0.161 68.744 68.868 0.062 0.000 0.930 39 T HN 0.392 nan 8.240 nan 0.000 0.508 40 I N -3.065 117.526 120.570 0.035 0.000 4.670 40 I HA 0.552 4.721 4.170 -0.001 0.000 0.339 40 I C -0.374 175.655 176.117 -0.147 0.000 1.310 40 I CA -0.705 60.572 61.300 -0.038 0.000 1.288 40 I CB 0.623 38.538 38.000 -0.142 0.000 1.427 40 I HN -0.002 nan 8.210 nan 0.000 0.494 41 I N 2.105 122.613 120.570 -0.102 0.000 2.466 41 I HA 0.695 4.864 4.170 -0.001 0.000 0.289 41 I C 0.198 176.360 176.117 0.075 0.000 1.026 41 I CA -0.761 60.419 61.300 -0.200 0.000 1.078 41 I CB 1.921 39.594 38.000 -0.546 0.000 1.249 41 I HN 0.113 nan 8.210 nan 0.000 0.429 42 G N 2.965 111.794 108.800 0.049 0.000 2.597 42 G HA2 0.326 4.285 3.960 -0.001 0.000 0.317 42 G HA3 0.326 4.285 3.960 -0.001 0.000 0.317 42 G C -1.166 173.813 174.900 0.132 0.000 1.230 42 G CA -0.459 44.721 45.100 0.133 0.000 0.996 42 G HN 0.516 nan 8.290 nan 0.000 0.490 43 N N 0.248 119.020 118.700 0.121 0.000 2.501 43 N HA 0.134 4.873 4.740 -0.001 0.000 0.245 43 N C -0.980 174.546 175.510 0.026 0.000 0.974 43 N CA -0.675 52.397 53.050 0.037 0.000 0.941 43 N CB 1.121 39.633 38.487 0.041 0.000 1.122 43 N HN 0.358 nan 8.380 nan 0.000 0.507 44 N N 3.155 121.871 118.700 0.027 0.000 2.589 44 N HA 0.138 4.877 4.740 -0.001 0.000 0.232 44 N C -0.783 174.750 175.510 0.038 0.000 1.015 44 N CA -0.081 52.993 53.050 0.040 0.000 0.931 44 N CB 0.077 38.598 38.487 0.057 0.000 1.150 44 N HN 0.571 nan 8.380 nan 0.000 0.512 45 D N 3.397 123.806 120.400 0.014 0.000 2.689 45 D HA -0.182 4.457 4.640 -0.001 0.000 0.237 45 D C 0.831 177.110 176.300 -0.034 0.000 1.148 45 D CA 2.003 56.004 54.000 0.003 0.000 0.656 45 D CB -1.251 39.561 40.800 0.021 0.000 1.050 45 D HN 0.966 nan 8.370 nan 0.000 0.426 46 G N -0.530 108.227 108.800 -0.072 0.000 2.157 46 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 46 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 46 G C 0.148 174.815 174.900 -0.388 0.000 0.979 46 G CA 0.353 45.352 45.100 -0.167 0.000 0.650 46 G HN 0.675 nan 8.290 nan 0.000 0.529 47 H N -1.098 117.879 119.070 -0.155 0.000 2.622 47 H HA 0.554 5.109 4.556 -0.002 0.000 0.363 47 H C -0.048 175.170 175.328 -0.183 0.000 1.151 47 H CA -0.938 55.012 56.048 -0.164 0.000 1.184 47 H CB 1.102 30.820 29.762 -0.073 0.000 1.643 47 H HN 0.015 nan 8.280 nan 0.000 0.531 48 F N 1.272 121.230 119.950 0.014 0.000 2.563 48 F HA 0.050 4.576 4.527 -0.003 0.000 0.363 48 F C 1.033 176.749 175.800 -0.140 0.000 1.123 48 F CA 0.497 58.396 58.000 -0.168 0.000 1.307 48 F CB 0.508 39.310 39.000 -0.330 0.000 1.115 48 F HN 0.299 nan 8.300 nan 0.000 0.592 49 Q N 4.176 123.987 119.800 0.019 0.000 2.337 49 Q HA 0.214 4.553 4.340 -0.001 0.000 0.264 49 Q C -1.606 174.366 176.000 -0.047 0.000 1.007 49 Q CA -0.697 55.120 55.803 0.022 0.000 0.727 49 Q CB 0.733 29.510 28.738 0.064 0.000 1.256 49 Q HN 0.693 nan 8.270 nan 0.000 0.467 50 W N 2.845 124.157 121.300 0.020 0.000 2.251 50 W HA 0.288 4.946 4.660 -0.003 0.000 0.327 50 W C 1.512 178.075 176.519 0.073 0.000 1.361 50 W CA 1.556 58.875 57.345 -0.043 0.000 1.234 50 W CB 0.920 30.416 29.460 0.061 0.000 1.212 50 W HN 1.014 nan 8.180 nan 0.000 0.557 51 G N 1.806 110.801 108.800 0.325 0.000 2.199 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 51 G C 0.518 175.531 174.900 0.189 0.000 0.982 51 G CA -0.244 45.062 45.100 0.343 0.000 0.632 51 G HN 0.984 nan 8.290 nan 0.000 0.529 52 G N -0.981 107.892 108.800 0.122 0.000 2.535 52 G HA2 0.606 4.565 3.960 -0.001 0.000 0.282 52 G HA3 0.606 4.565 3.960 -0.001 0.000 0.282 52 G C -0.149 174.801 174.900 0.082 0.000 1.350 52 G CA 0.107 45.261 45.100 0.091 0.000 1.039 52 G HN 0.604 nan 8.290 nan 0.000 0.509 53 Q N -1.780 118.070 119.800 0.084 0.000 2.456 53 Q HA 0.352 4.691 4.340 -0.001 0.000 0.284 53 Q C -0.524 175.531 176.000 0.092 0.000 1.061 53 Q CA -0.788 55.065 55.803 0.084 0.000 0.799 53 Q CB 2.137 30.914 28.738 0.064 0.000 1.445 53 Q HN 0.756 nan 8.270 nan 0.000 0.411 54 N N 0.176 118.923 118.700 0.078 0.000 2.776 54 N HA -0.242 4.497 4.740 -0.001 0.000 0.250 54 N C 0.384 175.897 175.510 0.006 0.000 1.112 54 N CA 0.647 53.703 53.050 0.010 0.000 0.733 54 N CB -1.355 37.133 38.487 0.001 0.000 1.097 54 N HN 0.663 nan 8.380 nan 0.000 0.558 55 F N 0.394 120.343 119.950 -0.001 0.000 2.202 55 F HA -0.174 4.353 4.527 0.000 0.000 0.301 55 F C 2.515 178.325 175.800 0.017 0.000 1.082 55 F CA 1.354 59.361 58.000 0.011 0.000 1.313 55 F CB -0.948 38.088 39.000 0.060 0.000 1.024 55 F HN 0.160 nan 8.300 nan 0.000 0.495 56 T N -2.053 111.923 114.554 -0.963 0.000 2.929 56 T HA -0.140 4.209 4.350 -0.001 0.000 0.271 56 T C 1.429 175.956 174.700 -0.287 0.000 1.085 56 T CA 1.390 63.019 62.100 -0.784 0.000 1.125 56 T CB -0.736 67.700 68.868 -0.720 0.000 0.874 56 T HN 0.609 nan 8.240 nan 0.000 0.494 57 E N 1.327 121.414 120.200 -0.188 0.000 2.268 57 E HA -0.045 4.304 4.350 -0.001 0.000 0.195 57 E C 1.368 177.944 176.600 -0.040 0.000 0.995 57 E CA 1.382 57.728 56.400 -0.090 0.000 0.836 57 E CB -0.058 29.604 29.700 -0.064 0.000 0.763 57 E HN 0.831 nan 8.360 nan 0.000 0.491 58 T N -2.508 112.036 114.554 -0.016 0.000 3.339 58 T HA 0.602 4.951 4.350 -0.001 0.000 0.292 58 T C -0.126 174.641 174.700 0.112 0.000 1.012 58 T CA -0.467 61.650 62.100 0.028 0.000 0.937 58 T CB 0.822 69.692 68.868 0.003 0.000 1.164 58 T HN 0.075 nan 8.240 nan 0.000 0.509 59 A N 0.795 123.680 122.820 0.108 0.000 2.356 59 A HA 0.854 5.173 4.320 -0.001 0.000 0.323 59 A C -0.518 177.139 177.584 0.122 0.000 1.119 59 A CA -0.808 51.328 52.037 0.164 0.000 0.790 59 A CB 1.604 20.713 19.000 0.181 0.000 1.273 59 A HN 0.438 nan 8.150 nan 0.000 0.452 60 E N 0.293 120.520 120.200 0.044 0.000 2.392 60 E HA 0.416 4.765 4.350 -0.001 0.000 0.269 60 E C -1.369 175.176 176.600 -0.092 0.000 0.924 60 E CA -0.932 55.417 56.400 -0.085 0.000 0.784 60 E CB 1.405 30.932 29.700 -0.289 0.000 1.292 60 E HN 0.649 nan 8.360 nan 0.000 0.447 61 D N 1.094 121.451 120.400 -0.071 0.000 2.697 61 D HA -0.192 4.447 4.640 -0.001 0.000 0.238 61 D C -0.412 175.905 176.300 0.029 0.000 1.152 61 D CA 0.848 54.823 54.000 -0.042 0.000 0.666 61 D CB -1.385 39.359 40.800 -0.094 0.000 1.037 61 D HN 0.375 nan 8.370 nan 0.000 0.423 62 I N 0.477 121.090 120.570 0.071 0.000 2.556 62 I HA 0.071 4.240 4.170 -0.001 0.000 0.284 62 I C 1.303 177.495 176.117 0.127 0.000 1.114 62 I CA 0.577 61.964 61.300 0.145 0.000 1.418 62 I CB 0.465 38.568 38.000 0.171 0.000 1.394 62 I HN -0.086 nan 8.210 nan 0.000 0.552 63 R N 5.170 125.766 120.500 0.160 0.000 2.869 63 R HA 0.712 5.051 4.340 -0.001 0.000 0.263 63 R C -1.514 174.950 176.300 0.273 0.000 1.066 63 R CA -0.889 55.313 56.100 0.169 0.000 0.960 63 R CB 2.166 32.536 30.300 0.116 0.000 1.221 63 R HN 0.402 nan 8.270 nan 0.000 0.474 64 F N 0.764 120.752 119.950 0.063 0.000 2.615 64 F HA 0.372 4.901 4.527 0.003 0.000 0.312 64 F C -1.503 174.363 175.800 0.109 0.000 1.119 64 F CA -0.655 57.393 58.000 0.080 0.000 0.979 64 F CB 1.963 41.003 39.000 0.067 0.000 1.266 64 F HN 0.443 nan 8.300 nan 0.000 0.444 65 H N 7.600 126.299 119.070 -0.617 0.000 2.906 65 H HA 0.446 5.001 4.556 -0.001 0.000 0.324 65 H C -2.393 172.378 175.328 -0.928 0.000 0.973 65 H CA -2.577 53.119 56.048 -0.586 0.000 1.321 65 H CB 2.471 32.080 29.762 -0.255 0.000 1.535 65 H HN 0.365 nan 8.280 nan 0.000 0.518 66 P HA -0.015 nan 4.420 nan 0.000 0.226 66 P C -0.169 177.069 177.300 -0.103 0.000 1.153 66 P CA 0.742 63.582 63.100 -0.433 0.000 0.777 66 P CB 0.675 32.325 31.700 -0.083 0.000 0.794 67 K N 0.095 120.497 120.400 0.004 0.000 3.309 67 K HA 0.193 4.513 4.320 -0.001 0.000 0.187 67 K C -0.143 176.153 176.600 -0.507 0.000 1.085 67 K CA -0.241 55.971 56.287 -0.125 0.000 0.867 67 K CB 0.890 33.396 32.500 0.011 0.000 0.846 67 K HN 0.054 nan 8.250 nan 0.000 0.522 68 E N 0.849 120.629 120.200 -0.701 0.000 2.354 68 E HA 0.292 4.641 4.350 -0.001 0.000 0.269 68 E C 0.453 176.828 176.600 -0.375 0.000 1.036 68 E CA 0.452 56.344 56.400 -0.846 0.000 0.876 68 E CB 0.693 30.085 29.700 -0.513 0.000 1.009 68 E HN 0.525 nan 8.360 nan 0.000 0.416 69 G N 2.038 110.668 108.800 -0.284 0.000 2.828 69 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.463 69 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.463 69 G C 0.612 175.451 174.900 -0.102 0.000 1.394 69 G CA -0.150 44.867 45.100 -0.139 0.000 0.862 69 G HN 0.758 nan 8.290 nan 0.000 0.540 70 A N -0.607 122.175 122.820 -0.063 0.000 1.940 70 A HA 0.301 4.620 4.320 -0.001 0.000 0.219 70 A C 2.762 180.318 177.584 -0.046 0.000 1.176 70 A CA 3.238 55.249 52.037 -0.044 0.000 0.631 70 A CB -0.657 18.326 19.000 -0.029 0.000 0.814 70 A HN 2.464 nan 8.150 nan 0.000 0.446 71 A N -1.209 121.581 122.820 -0.050 0.000 2.251 71 A HA 0.342 4.662 4.320 -0.001 0.000 0.209 71 A C 0.454 178.003 177.584 -0.058 0.000 1.187 71 A CA 0.555 52.566 52.037 -0.044 0.000 0.823 71 A CB -0.471 18.509 19.000 -0.033 0.000 0.846 71 A HN 0.558 nan 8.150 nan 0.000 0.486 72 E N 0.232 120.380 120.200 -0.087 0.000 2.240 72 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 72 E C -0.808 175.734 176.600 -0.095 0.000 1.385 72 E CA 0.348 56.686 56.400 -0.103 0.000 0.686 72 E CB -0.902 28.760 29.700 -0.064 0.000 1.125 72 E HN 0.642 nan 8.360 nan 0.000 0.359 73 Q N 0.466 120.198 119.800 -0.113 0.000 2.257 73 Q HA 0.392 4.731 4.340 -0.001 0.000 0.262 73 Q C -2.265 173.695 176.000 -0.067 0.000 0.997 73 Q CA -2.139 53.624 55.803 -0.067 0.000 0.873 73 Q CB 1.409 30.124 28.738 -0.038 0.000 1.312 73 Q HN 0.084 nan 8.270 nan 0.000 0.450 74 P HA 0.239 nan 4.420 nan 0.000 0.262 74 P C -0.617 176.821 177.300 0.230 0.000 1.620 74 P CA -0.203 62.980 63.100 0.137 0.000 1.089 74 P CB 0.215 32.157 31.700 0.403 0.000 1.601 75 I N 4.898 125.504 120.570 0.060 0.000 2.321 75 I HA 0.262 4.431 4.170 -0.001 0.000 0.291 75 I C 0.470 176.724 176.117 0.228 0.000 0.998 75 I CA -1.178 60.186 61.300 0.107 0.000 1.227 75 I CB 1.361 39.372 38.000 0.018 0.000 1.368 75 I HN 0.189 nan 8.210 nan 0.000 0.466 76 L N 8.627 129.965 121.223 0.191 0.000 2.276 76 L HA 0.476 4.816 4.340 -0.001 0.000 0.286 76 L C -0.107 176.795 176.870 0.053 0.000 1.061 76 L CA 0.108 55.026 54.840 0.131 0.000 0.807 76 L CB 0.436 42.381 42.059 -0.190 0.000 1.177 76 L HN 0.536 nan 8.230 nan 0.000 0.429 77 R N 3.918 124.519 120.500 0.168 0.000 2.740 77 R HA 0.963 5.303 4.340 -0.001 0.000 0.282 77 R C -1.249 175.215 176.300 0.274 0.000 0.969 77 R CA -0.760 55.472 56.100 0.219 0.000 0.918 77 R CB 2.026 32.417 30.300 0.153 0.000 1.175 77 R HN 0.806 nan 8.270 nan 0.000 0.464 78 A N 1.630 124.626 122.820 0.293 0.000 2.601 78 A HA 0.525 4.845 4.320 -0.001 0.000 0.291 78 A C -1.340 176.278 177.584 0.057 0.000 1.075 78 A CA -0.915 51.239 52.037 0.195 0.000 0.671 78 A CB 1.455 20.652 19.000 0.330 0.000 1.277 78 A HN 0.665 nan 8.150 nan 0.000 0.417 79 R N 0.505 120.984 120.500 -0.035 0.000 2.202 79 R HA 0.565 4.904 4.340 -0.001 0.000 0.334 79 R C -1.118 175.239 176.300 0.095 0.000 1.036 79 R CA -0.130 55.916 56.100 -0.090 0.000 0.878 79 R CB 0.696 30.724 30.300 -0.452 0.000 1.067 79 R HN 0.552 nan 8.270 nan 0.000 0.457 80 L N 3.108 124.422 121.223 0.151 0.000 2.317 80 L HA 0.501 4.840 4.340 -0.001 0.000 0.281 80 L C 0.343 177.351 176.870 0.229 0.000 1.024 80 L CA -0.793 54.125 54.840 0.129 0.000 0.810 80 L CB 1.729 43.684 42.059 -0.173 0.000 1.240 80 L HN 0.413 nan 8.230 nan 0.000 0.427 81 R N 2.179 122.721 120.500 0.070 0.000 2.254 81 R HA 0.175 4.515 4.340 -0.001 0.000 0.318 81 R C -0.672 175.572 176.300 -0.094 0.000 1.031 81 R CA -0.671 55.293 56.100 -0.226 0.000 0.905 81 R CB 0.948 30.917 30.300 -0.552 0.000 1.050 81 R HN 0.691 nan 8.270 nan 0.000 0.456 82 D N 2.007 122.389 120.400 -0.029 0.000 2.414 82 D HA -0.017 4.622 4.640 -0.001 0.000 0.251 82 D C 0.785 177.062 176.300 -0.039 0.000 1.252 82 D CA -0.527 53.474 54.000 0.001 0.000 0.999 82 D CB 0.472 41.318 40.800 0.077 0.000 1.093 82 D HN 0.435 nan 8.370 nan 0.000 0.515 83 C N -0.636 118.652 119.300 -0.021 0.000 2.419 83 C HA -0.051 4.408 4.460 -0.001 0.000 0.281 83 C C 1.809 176.778 174.990 -0.034 0.000 1.336 83 C CA 0.434 59.436 59.018 -0.027 0.000 1.770 83 C CB -1.366 26.366 27.740 -0.013 0.000 1.929 83 C HN 0.566 nan 8.230 nan 0.000 0.509 84 N N -0.057 118.628 118.700 -0.026 0.000 2.398 84 N HA 0.137 4.877 4.740 -0.001 0.000 0.188 84 N C 1.478 176.950 175.510 -0.062 0.000 1.122 84 N CA 1.064 54.096 53.050 -0.031 0.000 0.866 84 N CB 0.211 38.694 38.487 -0.008 0.000 0.970 84 N HN 0.639 nan 8.380 nan 0.000 0.462 85 G N 0.654 109.393 108.800 -0.102 0.000 2.176 85 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.232 85 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.232 85 G C -0.041 174.711 174.900 -0.247 0.000 0.986 85 G CA -0.043 44.953 45.100 -0.174 0.000 0.643 85 G HN 0.440 nan 8.290 nan 0.000 0.522 86 E N 0.074 120.161 120.200 -0.189 0.000 2.259 86 E HA 0.574 4.924 4.350 -0.001 0.000 0.281 86 E C -0.288 176.098 176.600 -0.356 0.000 1.027 86 E CA -0.918 55.336 56.400 -0.244 0.000 0.838 86 E CB 0.319 29.912 29.700 -0.178 0.000 1.066 86 E HN 0.041 nan 8.360 nan 0.000 0.401 87 F N 3.093 122.866 119.950 -0.294 0.000 2.418 87 F HA 0.211 4.737 4.527 -0.002 0.000 0.341 87 F C 0.498 175.948 175.800 -0.584 0.000 1.120 87 F CA 0.110 57.939 58.000 -0.285 0.000 1.232 87 F CB 0.765 39.667 39.000 -0.162 0.000 1.175 87 F HN 0.423 nan 8.300 nan 0.000 0.569 88 H N 1.275 120.439 119.070 0.157 0.000 2.771 88 H HA 0.184 4.739 4.556 -0.002 0.000 0.361 88 H C -1.089 174.229 175.328 -0.017 0.000 1.108 88 H CA -0.910 55.147 56.048 0.015 0.000 1.201 88 H CB 1.716 31.421 29.762 -0.096 0.000 1.681 88 H HN 0.428 nan 8.280 nan 0.000 0.534 89 D N 3.208 123.657 120.400 0.082 0.000 2.371 89 D HA 0.138 4.778 4.640 -0.001 0.000 0.256 89 D C 0.523 176.857 176.300 0.056 0.000 1.193 89 D CA 0.173 54.201 54.000 0.047 0.000 0.881 89 D CB 1.083 41.907 40.800 0.040 0.000 1.143 89 D HN 0.231 nan 8.370 nan 0.000 0.473 90 R N 1.920 122.455 120.500 0.059 0.000 2.867 90 R HA 0.473 4.812 4.340 -0.001 0.000 0.268 90 R C -0.436 176.053 176.300 0.316 0.000 1.014 90 R CA -0.702 55.463 56.100 0.108 0.000 0.946 90 R CB 2.078 32.303 30.300 -0.126 0.000 1.208 90 R HN 0.561 nan 8.270 nan 0.000 0.477 91 D N -0.761 119.864 120.400 0.375 0.000 2.756 91 D HA 0.427 5.066 4.640 -0.001 0.000 0.226 91 D C -1.164 175.220 176.300 0.141 0.000 1.186 91 D CA -0.599 53.558 54.000 0.262 0.000 0.845 91 D CB 2.353 43.237 40.800 0.141 0.000 1.610 91 D HN 0.175 nan 8.370 nan 0.000 0.465 92 V N 1.034 120.843 119.914 -0.176 0.000 2.808 92 V HA 0.343 4.462 4.120 -0.001 0.000 0.308 92 V C -1.429 174.621 176.094 -0.072 0.000 1.099 92 V CA -0.741 61.411 62.300 -0.246 0.000 0.920 92 V CB 1.915 33.250 31.823 -0.814 0.000 1.014 92 V HN 0.711 nan 8.190 nan 0.000 0.425 93 N N 5.461 124.227 118.700 0.109 0.000 2.422 93 N HA 0.309 5.048 4.740 -0.001 0.000 0.264 93 N C 0.549 176.266 175.510 0.345 0.000 1.063 93 N CA -0.157 53.003 53.050 0.183 0.000 0.959 93 N CB 1.357 39.932 38.487 0.147 0.000 1.087 93 N HN 0.779 nan 8.380 nan 0.000 0.483 94 L N 2.616 124.057 121.223 0.364 0.000 2.627 94 L HA -0.014 4.325 4.340 -0.001 0.000 0.233 94 L C 1.477 178.638 176.870 0.485 0.000 1.144 94 L CA 0.009 55.153 54.840 0.506 0.000 0.892 94 L CB -0.501 41.819 42.059 0.436 0.000 1.039 94 L HN 0.549 nan 8.230 nan 0.000 0.442 95 N N 0.467 119.358 118.700 0.319 0.000 2.609 95 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 95 N C 1.520 177.178 175.510 0.245 0.000 1.157 95 N CA 0.780 53.964 53.050 0.222 0.000 0.918 95 N CB -0.217 38.334 38.487 0.107 0.000 0.978 95 N HN 0.296 nan 8.380 nan 0.000 0.448 96 R N -0.207 120.347 120.500 0.089 0.000 2.189 96 R HA 0.188 4.527 4.340 -0.001 0.000 0.218 96 R C 0.289 176.673 176.300 0.141 0.000 1.074 96 R CA 0.213 56.279 56.100 -0.055 0.000 0.991 96 R CB -0.059 29.750 30.300 -0.817 0.000 0.883 96 R HN 0.309 nan 8.270 nan 0.000 0.457 97 I N 1.919 122.614 120.570 0.208 0.000 2.529 97 I HA -0.036 4.133 4.170 -0.001 0.000 0.284 97 I C 0.457 176.713 176.117 0.232 0.000 1.082 97 I CA 0.369 61.828 61.300 0.264 0.000 1.406 97 I CB 0.874 39.008 38.000 0.222 0.000 1.405 97 I HN 0.036 nan 8.210 nan 0.000 0.548 98 Q N 4.155 124.013 119.800 0.098 0.000 2.204 98 Q HA 0.318 4.657 4.340 -0.001 0.000 0.254 98 Q C -0.489 175.559 176.000 0.080 0.000 0.981 98 Q CA -0.914 54.886 55.803 -0.005 0.000 0.897 98 Q CB 1.566 30.224 28.738 -0.134 0.000 1.273 98 Q HN 0.448 nan 8.270 nan 0.000 0.464 99 N N 0.711 119.449 118.700 0.064 0.000 2.501 99 N HA 0.220 4.959 4.740 -0.001 0.000 0.245 99 N C -1.792 173.719 175.510 0.002 0.000 0.974 99 N CA -0.293 52.795 53.050 0.064 0.000 0.941 99 N CB 1.075 39.619 38.487 0.095 0.000 1.122 99 N HN 0.255 nan 8.380 nan 0.000 0.507 100 V N 4.432 124.345 119.914 -0.001 0.000 2.311 100 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 100 V C 0.581 176.666 176.094 -0.015 0.000 1.022 100 V CA -0.837 61.453 62.300 -0.018 0.000 0.830 100 V CB 0.261 32.072 31.823 -0.019 0.000 1.012 100 V HN 0.904 nan 8.190 nan 0.000 0.452 101 N N 4.362 123.046 118.700 -0.028 0.000 2.714 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.252 101 N C 0.972 176.468 175.510 -0.023 0.000 1.014 101 N CA 1.719 54.749 53.050 -0.033 0.000 0.735 101 N CB -1.017 37.453 38.487 -0.027 0.000 0.924 101 N HN 1.508 nan 8.380 nan 0.000 0.540 102 G N -0.887 107.903 108.800 -0.017 0.000 2.141 102 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.242 102 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.242 102 G C -0.058 174.859 174.900 0.028 0.000 0.982 102 G CA 0.360 45.463 45.100 0.005 0.000 0.662 102 G HN 0.793 nan 8.290 nan 0.000 0.527 103 R N -0.099 120.415 120.500 0.024 0.000 2.575 103 R HA 0.649 4.988 4.340 -0.001 0.000 0.293 103 R C 0.030 176.347 176.300 0.028 0.000 0.983 103 R CA -1.051 55.063 56.100 0.025 0.000 0.887 103 R CB 0.751 31.061 30.300 0.016 0.000 1.184 103 R HN 0.130 nan 8.270 nan 0.000 0.445 104 L N 4.506 125.740 121.223 0.017 0.000 2.410 104 L HA 0.322 4.662 4.340 -0.001 0.000 0.273 104 L C -0.605 176.283 176.870 0.031 0.000 1.144 104 L CA -0.229 54.612 54.840 0.001 0.000 0.863 104 L CB 1.176 43.191 42.059 -0.073 0.000 1.140 104 L HN 0.334 nan 8.230 nan 0.000 0.463 105 V N 4.008 123.958 119.914 0.059 0.000 2.851 105 V HA 0.361 4.481 4.120 -0.001 0.000 0.307 105 V C -1.018 175.167 176.094 0.152 0.000 1.129 105 V CA -0.606 61.744 62.300 0.083 0.000 0.932 105 V CB 2.245 34.088 31.823 0.033 0.000 1.024 105 V HN 0.431 nan 8.190 nan 0.000 0.426 106 F N 4.416 124.382 119.950 0.027 0.000 2.449 106 F HA 0.780 5.305 4.527 -0.002 0.000 0.342 106 F C -0.067 175.748 175.800 0.024 0.000 1.127 106 F CA -0.051 57.967 58.000 0.030 0.000 0.975 106 F CB 1.578 40.636 39.000 0.097 0.000 1.146 106 F HN 0.602 nan 8.300 nan 0.000 0.444 107 Q N 0.000 119.358 119.800 -0.736 0.000 2.315 107 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 107 Q CA 0.000 55.408 55.803 -0.658 0.000 1.022 107 Q CB 0.000 28.570 28.738 -0.280 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481