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 1jv5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIN NYLNWYQQKP DGTVKLLIHY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPWTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.021 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 1.988 122.575 120.570 0.029 0.000 2.297 2 I HA 0.142 4.313 4.170 0.001 0.000 0.291 2 I C 0.226 176.367 176.117 0.040 0.000 1.033 2 I CA -0.495 60.826 61.300 0.035 0.000 1.253 2 I CB 0.650 38.674 38.000 0.040 0.000 1.396 2 I HN 0.074 nan 8.210 nan 0.000 0.476 3 Q N 6.840 126.665 119.800 0.041 0.000 2.304 3 Q HA 0.420 4.761 4.340 0.001 0.000 0.260 3 Q C -0.752 175.277 176.000 0.048 0.000 0.965 3 Q CA -0.338 55.494 55.803 0.048 0.000 0.898 3 Q CB 1.276 30.042 28.738 0.046 0.000 1.196 3 Q HN 0.462 nan 8.270 nan 0.000 0.402 4 M N 2.134 121.766 119.600 0.055 0.000 2.268 4 M HA 0.383 4.864 4.480 0.001 0.000 0.344 4 M C -0.677 175.664 176.300 0.068 0.000 1.106 4 M CA -0.354 54.973 55.300 0.045 0.000 1.010 4 M CB 1.557 34.170 32.600 0.022 0.000 1.649 4 M HN 0.541 nan 8.290 nan 0.000 0.443 5 T N 2.956 117.550 114.554 0.067 0.000 2.840 5 T HA 0.439 4.790 4.350 0.001 0.000 0.287 5 T C -0.268 174.486 174.700 0.090 0.000 0.991 5 T CA -0.676 61.470 62.100 0.078 0.000 0.964 5 T CB 1.411 70.320 68.868 0.068 0.000 0.954 5 T HN 0.481 nan 8.240 nan 0.000 0.438 6 Q N 2.248 122.109 119.800 0.102 0.000 2.430 6 Q HA 0.242 4.582 4.340 0.001 0.000 0.245 6 Q C 1.339 177.396 176.000 0.094 0.000 1.021 6 Q CA -0.494 55.381 55.803 0.120 0.000 0.867 6 Q CB 1.103 29.923 28.738 0.137 0.000 1.210 6 Q HN 0.913 nan 8.270 nan 0.000 0.487 7 T N -0.941 113.665 114.554 0.086 0.000 2.597 7 T HA -0.153 4.197 4.350 0.001 0.000 0.267 7 T C 1.028 175.761 174.700 0.056 0.000 1.053 7 T CA 1.197 63.336 62.100 0.065 0.000 1.165 7 T CB -0.328 68.574 68.868 0.057 0.000 0.863 7 T HN 0.363 nan 8.240 nan 0.000 0.427 8 T N 1.969 116.556 114.554 0.056 0.000 2.794 8 T HA 0.366 4.717 4.350 0.001 0.000 0.296 8 T C 1.065 175.791 174.700 0.045 0.000 0.949 8 T CA -0.340 61.786 62.100 0.043 0.000 1.101 8 T CB 1.242 70.130 68.868 0.035 0.000 0.905 8 T HN 0.294 nan 8.240 nan 0.000 0.516 9 S N 2.048 117.770 115.700 0.037 0.000 2.458 9 S HA 0.115 4.586 4.470 0.001 0.000 0.223 9 S C 0.968 175.583 174.600 0.024 0.000 1.019 9 S CA -0.213 58.006 58.200 0.032 0.000 0.937 9 S CB 0.223 63.444 63.200 0.035 0.000 0.788 9 S HN 0.827 nan 8.310 nan 0.000 0.511 10 S N 0.321 116.037 115.700 0.026 0.000 2.546 10 S HA 0.716 5.187 4.470 0.001 0.000 0.272 10 S C -1.262 173.350 174.600 0.021 0.000 1.140 10 S CA -0.826 57.389 58.200 0.025 0.000 0.920 10 S CB 1.591 64.805 63.200 0.023 0.000 1.083 10 S HN 0.240 nan 8.310 nan 0.000 0.476 11 L N 2.208 123.444 121.223 0.021 0.000 2.408 11 L HA 0.743 5.083 4.340 0.001 0.000 0.268 11 L C -0.649 176.227 176.870 0.010 0.000 0.986 11 L CA -0.244 54.602 54.840 0.010 0.000 0.820 11 L CB 2.267 44.326 42.059 -0.001 0.000 1.303 11 L HN 0.849 nan 8.230 nan 0.000 0.411 12 S N 2.308 118.010 115.700 0.003 0.000 2.501 12 S HA 0.974 5.444 4.470 0.001 0.000 0.301 12 S C -0.625 173.971 174.600 -0.007 0.000 1.096 12 S CA -0.100 58.102 58.200 0.003 0.000 1.063 12 S CB 1.821 65.023 63.200 0.004 0.000 1.042 12 S HN 0.811 nan 8.310 nan 0.000 0.494 13 A N 2.060 124.876 122.820 -0.007 0.000 2.536 13 A HA 0.798 5.119 4.320 0.001 0.000 0.293 13 A C -1.161 176.415 177.584 -0.014 0.000 1.119 13 A CA -0.694 51.333 52.037 -0.017 0.000 0.654 13 A CB 0.968 19.950 19.000 -0.030 0.000 1.291 13 A HN 0.612 nan 8.150 nan 0.000 0.439 14 S N -0.079 115.609 115.700 -0.020 0.000 2.537 14 S HA 0.629 5.100 4.470 0.001 0.000 0.301 14 S C -0.268 174.318 174.600 -0.024 0.000 1.092 14 S CA -0.582 57.608 58.200 -0.017 0.000 1.048 14 S CB 1.002 64.192 63.200 -0.017 0.000 1.053 14 S HN 0.568 nan 8.310 nan 0.000 0.501 15 L N 2.246 123.458 121.223 -0.018 0.000 2.540 15 L HA 0.338 4.678 4.340 0.001 0.000 0.276 15 L C 1.538 178.389 176.870 -0.031 0.000 1.212 15 L CA 0.628 55.454 54.840 -0.023 0.000 0.893 15 L CB -0.366 41.685 42.059 -0.013 0.000 1.138 15 L HN 1.098 nan 8.230 nan 0.000 0.491 16 G N 1.616 110.389 108.800 -0.044 0.000 2.254 16 G HA2 -0.232 3.728 3.960 0.001 0.000 0.225 16 G HA3 -0.232 3.728 3.960 0.001 0.000 0.225 16 G C 0.128 174.993 174.900 -0.058 0.000 1.003 16 G CA -0.229 44.843 45.100 -0.048 0.000 0.622 16 G HN 0.605 nan 8.290 nan 0.000 0.507 17 D N 0.589 120.955 120.400 -0.058 0.000 2.423 17 D HA 0.431 5.071 4.640 0.001 0.000 0.238 17 D C 0.825 177.073 176.300 -0.088 0.000 1.142 17 D CA 0.071 54.033 54.000 -0.063 0.000 0.884 17 D CB 0.485 41.251 40.800 -0.056 0.000 1.199 17 D HN 0.416 nan 8.370 nan 0.000 0.438 18 R N 1.709 122.157 120.500 -0.087 0.000 2.207 18 R HA 0.436 4.776 4.340 0.001 0.000 0.334 18 R C -1.211 175.021 176.300 -0.114 0.000 1.013 18 R CA -0.545 55.490 56.100 -0.109 0.000 0.858 18 R CB 0.423 30.668 30.300 -0.092 0.000 1.094 18 R HN 0.156 nan 8.270 nan 0.000 0.457 19 V N 2.970 122.793 119.914 -0.151 0.000 2.815 19 V HA 0.541 4.662 4.120 0.001 0.000 0.314 19 V C -0.250 175.735 176.094 -0.181 0.000 1.064 19 V CA -0.710 61.499 62.300 -0.153 0.000 0.952 19 V CB 2.308 34.030 31.823 -0.169 0.000 1.020 19 V HN 0.806 nan 8.190 nan 0.000 0.439 20 T N 3.946 118.407 114.554 -0.154 0.000 2.921 20 T HA 0.660 5.011 4.350 0.001 0.000 0.297 20 T C -0.753 173.864 174.700 -0.138 0.000 1.013 20 T CA -0.185 61.819 62.100 -0.160 0.000 0.990 20 T CB 1.406 70.210 68.868 -0.106 0.000 1.023 20 T HN 0.397 nan 8.240 nan 0.000 0.447 21 I N 2.239 122.696 120.570 -0.189 0.000 2.378 21 I HA 0.441 4.612 4.170 0.001 0.000 0.291 21 I C 0.253 176.407 176.117 0.062 0.000 0.992 21 I CA -0.329 60.914 61.300 -0.096 0.000 1.154 21 I CB 1.802 39.680 38.000 -0.203 0.000 1.315 21 I HN 0.510 nan 8.210 nan 0.000 0.448 22 S N 4.317 120.117 115.700 0.166 0.000 2.651 22 S HA 0.596 5.066 4.470 0.001 0.000 0.291 22 S C -1.015 173.792 174.600 0.345 0.000 1.141 22 S CA -0.562 57.789 58.200 0.252 0.000 1.027 22 S CB 1.852 65.134 63.200 0.137 0.000 1.043 22 S HN 0.739 nan 8.310 nan 0.000 0.530 23 c N 2.906 121.708 118.600 0.337 0.000 2.701 23 c HA 0.766 5.336 4.570 0.001 0.000 0.336 23 c C -0.830 173.372 174.090 0.188 0.000 1.123 23 c CA -0.693 55.761 56.329 0.209 0.000 1.326 23 c CB 0.695 43.218 42.510 0.021 0.000 1.833 23 c HN 1.084 nan 8.230 nan 0.000 0.473 24 R N 4.529 125.107 120.500 0.129 0.000 2.599 24 R HA 0.836 5.177 4.340 0.001 0.000 0.295 24 R C -0.552 175.807 176.300 0.098 0.000 0.963 24 R CA -0.053 56.122 56.100 0.125 0.000 0.883 24 R CB 1.637 31.990 30.300 0.088 0.000 1.171 24 R HN 0.992 nan 8.270 nan 0.000 0.450 25 A N 1.877 124.768 122.820 0.119 0.000 2.282 25 A HA 0.336 4.657 4.320 0.001 0.000 0.319 25 A C 0.715 178.342 177.584 0.071 0.000 1.121 25 A CA -0.310 51.778 52.037 0.084 0.000 0.836 25 A CB 1.248 20.310 19.000 0.103 0.000 1.146 25 A HN 0.989 nan 8.150 nan 0.000 0.494 26 S N -0.204 115.529 115.700 0.056 0.000 2.522 26 S HA 0.112 4.583 4.470 0.001 0.000 0.227 26 S C 0.450 175.078 174.600 0.046 0.000 0.986 26 S CA 0.741 58.969 58.200 0.047 0.000 0.929 26 S CB -0.482 62.742 63.200 0.040 0.000 0.769 26 S HN 0.901 nan 8.310 nan 0.000 0.529 27 Q N -0.411 119.423 119.800 0.056 0.000 2.578 27 Q HA 0.370 4.711 4.340 0.001 0.000 0.284 27 Q C -2.043 174.003 176.000 0.076 0.000 0.960 27 Q CA -1.048 54.789 55.803 0.056 0.000 0.809 27 Q CB 0.242 29.009 28.738 0.047 0.000 1.462 27 Q HN 0.006 nan 8.270 nan 0.000 0.392 28 D N 1.738 122.182 120.400 0.073 0.000 2.531 28 D HA 0.021 4.662 4.640 0.001 0.000 0.239 28 D C 0.388 176.756 176.300 0.113 0.000 1.144 28 D CA 0.313 54.369 54.000 0.094 0.000 0.869 28 D CB 0.524 41.365 40.800 0.068 0.000 1.160 28 D HN 0.586 nan 8.370 nan 0.000 0.484 29 I N -0.713 119.946 120.570 0.149 0.000 3.927 29 I HA 0.257 4.427 4.170 0.001 0.000 0.332 29 I C -0.284 175.945 176.117 0.186 0.000 1.485 29 I CA -0.843 60.545 61.300 0.147 0.000 1.131 29 I CB -0.728 37.321 38.000 0.082 0.000 1.092 29 I HN 0.170 nan 8.210 nan 0.000 0.410 30 N N 2.168 120.959 118.700 0.151 0.000 2.707 30 N HA -0.311 4.430 4.740 0.001 0.000 0.253 30 N C 0.100 175.537 175.510 -0.121 0.000 0.998 30 N CA 1.117 54.212 53.050 0.076 0.000 0.751 30 N CB -2.181 36.396 38.487 0.149 0.000 0.920 30 N HN 0.781 nan 8.380 nan 0.000 0.539 31 N N -3.730 114.931 118.700 -0.065 0.000 2.863 31 N HA -0.269 4.471 4.740 0.001 0.000 0.245 31 N C -1.049 174.121 175.510 -0.566 0.000 1.001 31 N CA 1.096 53.948 53.050 -0.330 0.000 0.901 31 N CB -1.128 36.969 38.487 -0.651 0.000 1.124 31 N HN 0.628 nan 8.380 nan 0.000 0.582 32 Y N 0.909 121.107 120.300 -0.169 0.000 2.667 32 Y HA 0.271 4.821 4.550 0.001 0.000 0.340 32 Y C 0.246 175.987 175.900 -0.266 0.000 1.303 32 Y CA -0.198 57.857 58.100 -0.074 0.000 1.769 32 Y CB 0.321 38.791 38.460 0.015 0.000 1.804 32 Y HN 0.125 nan 8.280 nan 0.000 0.451 33 L N 3.482 124.529 121.223 -0.294 0.000 2.381 33 L HA 0.538 4.878 4.340 0.001 0.000 0.274 33 L C -1.470 175.188 176.870 -0.353 0.000 0.988 33 L CA -0.418 54.127 54.840 -0.492 0.000 0.824 33 L CB 1.503 42.983 42.059 -0.964 0.000 1.263 33 L HN 0.450 nan 8.230 nan 0.000 0.410 34 N N 3.835 122.305 118.700 -0.383 0.000 2.272 34 N HA 0.468 5.208 4.740 0.001 0.000 0.305 34 N C -1.625 173.625 175.510 -0.434 0.000 1.103 34 N CA -0.234 52.627 53.050 -0.315 0.000 0.791 34 N CB 1.770 40.083 38.487 -0.289 0.000 1.356 34 N HN 0.483 nan 8.380 nan 0.000 0.486 35 W N 0.908 122.040 121.300 -0.279 0.000 2.587 35 W HA 0.464 5.124 4.660 0.001 0.000 0.324 35 W C -0.694 175.632 176.519 -0.322 0.000 1.040 35 W CA -0.516 56.754 57.345 -0.125 0.000 1.222 35 W CB 0.949 30.408 29.460 -0.002 0.000 1.381 35 W HN 0.371 nan 8.180 nan 0.000 0.483 36 Y N 1.332 121.886 120.300 0.422 0.000 2.524 36 Y HA 0.409 4.959 4.550 0.001 0.000 0.344 36 Y C -0.011 176.057 175.900 0.281 0.000 1.012 36 Y CA -1.320 56.954 58.100 0.291 0.000 1.068 36 Y CB 2.130 40.745 38.460 0.258 0.000 1.249 36 Y HN 0.307 nan 8.280 nan 0.000 0.468 37 Q N 2.724 122.664 119.800 0.234 0.000 2.340 37 Q HA 0.342 4.682 4.340 0.001 0.000 0.268 37 Q C -1.617 174.391 176.000 0.014 0.000 1.031 37 Q CA -0.925 54.834 55.803 -0.073 0.000 0.804 37 Q CB 2.103 30.695 28.738 -0.243 0.000 1.286 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 4.287 124.085 119.800 -0.003 0.000 2.394 38 Q HA 0.294 4.635 4.340 0.001 0.000 0.259 38 Q C -0.937 175.052 176.000 -0.019 0.000 1.021 38 Q CA -0.616 55.221 55.803 0.057 0.000 0.805 38 Q CB 1.072 29.930 28.738 0.201 0.000 1.226 38 Q HN 0.488 nan 8.270 nan 0.000 0.476 39 K N 3.656 124.048 120.400 -0.014 0.000 2.180 39 K HA 0.142 4.463 4.320 0.001 0.000 0.251 39 K C -1.846 174.760 176.600 0.009 0.000 1.014 39 K CA -1.586 54.696 56.287 -0.009 0.000 0.913 39 K CB 0.483 32.987 32.500 0.006 0.000 1.008 39 K HN 0.442 nan 8.250 nan 0.000 0.490 40 P HA -0.165 nan 4.420 nan 0.000 0.221 40 P C 0.295 177.605 177.300 0.018 0.000 1.145 40 P CA 1.297 64.409 63.100 0.020 0.000 0.795 40 P CB 0.055 31.769 31.700 0.023 0.000 0.775 41 D N -1.756 118.653 120.400 0.016 0.000 2.325 41 D HA 0.127 4.767 4.640 0.001 0.000 0.234 41 D C 1.375 177.681 176.300 0.009 0.000 1.122 41 D CA 0.176 54.184 54.000 0.013 0.000 0.850 41 D CB -1.019 39.789 40.800 0.013 0.000 0.921 41 D HN 0.206 nan 8.370 nan 0.000 0.513 42 G N 0.274 109.081 108.800 0.011 0.000 2.179 42 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 42 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 42 G C 0.508 175.409 174.900 0.001 0.000 0.977 42 G CA 0.589 45.692 45.100 0.005 0.000 0.641 42 G HN 0.729 nan 8.290 nan 0.000 0.533 43 T N -1.063 113.495 114.554 0.007 0.000 2.910 43 T HA 0.637 4.987 4.350 0.001 0.000 0.293 43 T C 0.046 174.756 174.700 0.017 0.000 1.015 43 T CA -0.278 61.827 62.100 0.009 0.000 1.094 43 T CB 2.798 71.674 68.868 0.015 0.000 0.968 43 T HN 0.783 nan 8.240 nan 0.000 0.521 44 V N 2.475 122.401 119.914 0.021 0.000 2.555 44 V HA 0.678 4.799 4.120 0.001 0.000 0.302 44 V C -0.306 175.843 176.094 0.090 0.000 1.038 44 V CA -0.920 61.410 62.300 0.050 0.000 0.887 44 V CB 1.773 33.598 31.823 0.003 0.000 0.991 44 V HN 0.842 nan 8.190 nan 0.000 0.434 45 K N 2.915 123.395 120.400 0.133 0.000 2.426 45 K HA 0.588 4.909 4.320 0.001 0.000 0.251 45 K C -1.134 175.572 176.600 0.177 0.000 0.941 45 K CA -0.484 55.886 56.287 0.137 0.000 0.808 45 K CB 2.329 34.873 32.500 0.072 0.000 1.265 45 K HN 0.570 nan 8.250 nan 0.000 0.432 46 L N 4.978 126.279 121.223 0.131 0.000 2.290 46 L HA 0.264 4.605 4.340 0.001 0.000 0.284 46 L C -0.092 176.773 176.870 -0.009 0.000 1.078 46 L CA -0.076 54.718 54.840 -0.076 0.000 0.815 46 L CB 0.463 42.361 42.059 -0.269 0.000 1.162 46 L HN 0.697 nan 8.230 nan 0.000 0.435 47 L N 5.460 126.633 121.223 -0.084 0.000 2.379 47 L HA 0.290 4.631 4.340 0.001 0.000 0.190 47 L C 0.243 177.123 176.870 0.017 0.000 1.111 47 L CA 0.431 55.231 54.840 -0.067 0.000 0.820 47 L CB 0.334 42.295 42.059 -0.163 0.000 1.046 47 L HN 0.499 nan 8.230 nan 0.000 0.485 48 I N -0.818 119.778 120.570 0.043 0.000 2.689 48 I HA 0.280 4.451 4.170 0.001 0.000 0.299 48 I C -0.974 175.196 176.117 0.088 0.000 1.059 48 I CA -0.721 60.637 61.300 0.098 0.000 1.055 48 I CB 2.187 40.286 38.000 0.165 0.000 1.243 48 I HN 0.207 nan 8.210 nan 0.000 0.425 49 H N 3.980 123.065 119.070 0.025 0.000 2.928 49 H HA 0.258 4.814 4.556 0.001 0.000 0.371 49 H C -0.648 174.748 175.328 0.113 0.000 1.186 49 H CA -0.959 55.087 56.048 -0.003 0.000 1.134 49 H CB 1.322 31.049 29.762 -0.058 0.000 1.824 49 H HN 0.768 nan 8.280 nan 0.000 0.554 50 Y N 1.890 122.169 120.300 -0.033 0.000 3.305 50 Y HA -0.388 4.162 4.550 0.001 0.000 0.212 50 Y C 0.512 176.334 175.900 -0.130 0.000 1.248 50 Y CA 1.565 59.597 58.100 -0.113 0.000 1.359 50 Y CB -1.713 36.686 38.460 -0.101 0.000 1.407 50 Y HN 1.189 nan 8.280 nan 0.000 0.572 51 T N -3.006 111.464 114.554 -0.140 0.000 12.655 51 T HA -0.374 3.976 4.350 0.001 0.000 0.417 51 T C 0.851 175.590 174.700 0.065 0.000 1.457 51 T CA 2.459 64.541 62.100 -0.030 0.000 2.398 51 T CB -1.639 67.193 68.868 -0.060 0.000 2.819 51 T HN 1.079 nan 8.240 nan 0.000 0.750 52 S N 0.092 115.782 115.700 -0.018 0.000 2.687 52 S HA 0.324 4.794 4.470 0.001 0.000 0.247 52 S C 0.256 174.831 174.600 -0.042 0.000 1.050 52 S CA -0.653 57.547 58.200 -0.001 0.000 1.063 52 S CB 0.521 63.721 63.200 -0.001 0.000 1.039 52 S HN 0.408 nan 8.310 nan 0.000 0.580 53 R N 1.902 122.311 120.500 -0.152 0.000 2.343 53 R HA 0.362 4.703 4.340 0.001 0.000 0.326 53 R C -0.801 175.437 176.300 -0.104 0.000 1.055 53 R CA -0.437 55.532 56.100 -0.219 0.000 0.961 53 R CB -0.342 29.589 30.300 -0.615 0.000 0.978 53 R HN 0.260 nan 8.270 nan 0.000 0.443 54 L N 3.224 124.457 121.223 0.016 0.000 2.416 54 L HA 0.101 4.441 4.340 0.001 0.000 0.272 54 L C 1.244 178.215 176.870 0.167 0.000 1.161 54 L CA 0.397 55.286 54.840 0.081 0.000 0.845 54 L CB 0.114 42.215 42.059 0.071 0.000 1.119 54 L HN 0.445 nan 8.230 nan 0.000 0.464 55 H N 1.434 120.551 119.070 0.077 0.000 2.544 55 H HA 0.209 4.765 4.556 0.001 0.000 0.365 55 H C 0.114 175.471 175.328 0.049 0.000 1.268 55 H CA -0.476 55.629 56.048 0.095 0.000 1.400 55 H CB 1.099 30.901 29.762 0.066 0.000 1.538 55 H HN 0.735 nan 8.280 nan 0.000 0.597 56 S N 0.810 116.135 115.700 -0.625 0.000 2.575 56 S HA 0.088 4.558 4.470 0.001 0.000 0.295 56 S C 1.080 175.518 174.600 -0.270 0.000 1.267 56 S CA 0.125 58.072 58.200 -0.422 0.000 1.074 56 S CB 0.102 63.014 63.200 -0.479 0.000 0.829 56 S HN 1.035 nan 8.310 nan 0.000 0.497 57 G N 1.668 110.397 108.800 -0.119 0.000 2.176 57 G HA2 -0.197 3.763 3.960 0.001 0.000 0.252 57 G HA3 -0.197 3.763 3.960 0.001 0.000 0.252 57 G C -0.070 174.818 174.900 -0.021 0.000 1.024 57 G CA 0.006 45.072 45.100 -0.058 0.000 0.755 57 G HN 1.263 nan 8.290 nan 0.000 0.507 58 V N 1.798 121.708 119.914 -0.006 0.000 2.435 58 V HA 0.535 4.656 4.120 0.001 0.000 0.290 58 V C -1.041 175.111 176.094 0.095 0.000 1.030 58 V CA -1.670 60.642 62.300 0.021 0.000 0.881 58 V CB 1.585 33.400 31.823 -0.014 0.000 0.983 58 V HN 0.266 nan 8.190 nan 0.000 0.445 59 P HA 0.064 nan 4.420 nan 0.000 0.267 59 P C 0.791 178.216 177.300 0.209 0.000 1.200 59 P CA 0.005 63.225 63.100 0.200 0.000 0.772 59 P CB 0.578 32.434 31.700 0.259 0.000 0.855 60 S N 2.011 117.776 115.700 0.108 0.000 2.507 60 S HA -0.148 4.322 4.470 0.001 0.000 0.235 60 S C 1.419 176.043 174.600 0.041 0.000 0.988 60 S CA 0.379 58.623 58.200 0.073 0.000 0.944 60 S CB -0.679 62.542 63.200 0.034 0.000 0.762 60 S HN 0.632 nan 8.310 nan 0.000 0.526 61 R N 0.024 120.523 120.500 -0.000 0.000 2.339 61 R HA 0.217 4.558 4.340 0.001 0.000 0.199 61 R C -0.483 175.660 176.300 -0.261 0.000 1.018 61 R CA 0.198 56.209 56.100 -0.147 0.000 1.036 61 R CB -0.516 29.647 30.300 -0.228 0.000 0.899 61 R HN 0.349 nan 8.270 nan 0.000 0.473 62 F N 1.767 121.686 119.950 -0.051 0.000 2.408 62 F HA 0.335 4.863 4.527 0.001 0.000 0.344 62 F C 0.272 176.021 175.800 -0.085 0.000 1.112 62 F CA -0.347 57.604 58.000 -0.082 0.000 1.096 62 F CB 1.774 40.745 39.000 -0.048 0.000 1.129 62 F HN 0.083 nan 8.300 nan 0.000 0.486 63 S N 1.762 117.488 115.700 0.044 0.000 2.541 63 S HA 0.915 5.386 4.470 0.001 0.000 0.271 63 S C -0.771 173.796 174.600 -0.055 0.000 1.133 63 S CA -0.868 57.330 58.200 -0.002 0.000 0.876 63 S CB 1.764 64.947 63.200 -0.028 0.000 1.105 63 S HN 0.916 nan 8.310 nan 0.000 0.470 64 G N 0.494 109.286 108.800 -0.014 0.000 2.571 64 G HA2 0.764 4.724 3.960 0.001 0.000 0.304 64 G HA3 0.764 4.724 3.960 0.001 0.000 0.304 64 G C -0.853 174.086 174.900 0.065 0.000 1.314 64 G CA -0.591 44.522 45.100 0.023 0.000 0.975 64 G HN 1.545 nan 8.290 nan 0.000 0.485 65 S N -0.917 114.849 115.700 0.110 0.000 2.625 65 S HA 0.976 5.446 4.470 0.001 0.000 0.271 65 S C -0.205 174.467 174.600 0.120 0.000 1.161 65 S CA -0.281 57.965 58.200 0.076 0.000 0.820 65 S CB 1.884 65.092 63.200 0.012 0.000 1.137 65 S HN 2.468 nan 8.310 nan 0.000 0.470 66 G N -0.102 108.692 108.800 -0.010 0.000 2.353 66 G HA2 0.533 4.493 3.960 0.001 0.000 0.308 66 G HA3 0.533 4.493 3.960 0.001 0.000 0.308 66 G C -0.938 173.724 174.900 -0.396 0.000 1.418 66 G CA -0.000 44.922 45.100 -0.295 0.000 0.966 66 G HN 2.173 nan 8.290 nan 0.000 0.638 67 S N -1.377 113.877 115.700 -0.744 0.000 2.595 67 S HA 0.904 5.374 4.470 0.001 0.000 0.270 67 S C 1.016 175.374 174.600 -0.404 0.000 1.145 67 S CA 0.632 58.599 58.200 -0.389 0.000 0.825 67 S CB 1.176 64.262 63.200 -0.191 0.000 1.107 67 S HN 2.952 nan 8.310 nan 0.000 0.461 68 G N 1.640 110.366 108.800 -0.124 0.000 2.677 68 G HA2 -0.356 3.605 3.960 0.001 0.000 0.321 68 G HA3 -0.356 3.605 3.960 0.001 0.000 0.321 68 G C 0.828 175.748 174.900 0.033 0.000 1.181 68 G CA 1.874 46.947 45.100 -0.046 0.000 0.965 68 G HN 2.350 nan 8.290 nan 0.000 0.548 69 T N -2.851 111.683 114.554 -0.034 0.000 3.058 69 T HA 0.460 4.810 4.350 0.001 0.000 0.278 69 T C -0.131 174.585 174.700 0.026 0.000 0.974 69 T CA 0.957 63.112 62.100 0.092 0.000 0.893 69 T CB 0.879 69.786 68.868 0.065 0.000 1.138 69 T HN 0.439 nan 8.240 nan 0.000 0.529 70 D N 1.097 121.328 120.400 -0.283 0.000 2.381 70 D HA 0.535 5.175 4.640 0.001 0.000 0.235 70 D C -1.465 174.515 176.300 -0.535 0.000 1.068 70 D CA -0.335 53.514 54.000 -0.251 0.000 0.832 70 D CB 0.856 41.546 40.800 -0.183 0.000 1.101 70 D HN 0.311 nan 8.370 nan 0.000 0.515 71 Y N 0.121 120.468 120.300 0.079 0.000 2.562 71 Y HA 0.513 5.064 4.550 0.001 0.000 0.345 71 Y C 0.200 176.269 175.900 0.282 0.000 1.045 71 Y CA -0.850 57.342 58.100 0.154 0.000 1.028 71 Y CB 2.117 40.661 38.460 0.140 0.000 1.297 71 Y HN 0.225 nan 8.280 nan 0.000 0.463 72 S N 1.323 117.295 115.700 0.453 0.000 2.579 72 S HA 0.796 5.267 4.470 0.001 0.000 0.272 72 S C -1.967 172.634 174.600 0.001 0.000 1.141 72 S CA -0.857 57.517 58.200 0.289 0.000 0.843 72 S CB 2.221 65.475 63.200 0.090 0.000 1.122 72 S HN 0.684 nan 8.310 nan 0.000 0.468 73 L N 0.803 121.734 121.223 -0.486 0.000 2.342 73 L HA 0.888 5.228 4.340 0.001 0.000 0.271 73 L C -0.951 175.663 176.870 -0.426 0.000 1.008 73 L CA 0.239 54.616 54.840 -0.772 0.000 0.818 73 L CB 2.248 43.375 42.059 -1.552 0.000 1.296 73 L HN 0.934 nan 8.230 nan 0.000 0.427 74 T N 5.220 119.588 114.554 -0.310 0.000 2.921 74 T HA 0.588 4.938 4.350 0.001 0.000 0.297 74 T C -0.743 173.781 174.700 -0.292 0.000 1.013 74 T CA -0.141 61.807 62.100 -0.253 0.000 0.990 74 T CB 1.137 69.903 68.868 -0.170 0.000 1.023 74 T HN 0.419 nan 8.240 nan 0.000 0.447 75 I N 2.791 123.147 120.570 -0.358 0.000 2.354 75 I HA 0.212 4.383 4.170 0.001 0.000 0.286 75 I C 1.628 177.555 176.117 -0.316 0.000 1.007 75 I CA -0.533 60.469 61.300 -0.497 0.000 1.167 75 I CB 1.831 39.470 38.000 -0.602 0.000 1.320 75 I HN 0.801 nan 8.210 nan 0.000 0.458 76 S N 4.497 120.037 115.700 -0.266 0.000 2.359 76 S HA -0.057 4.413 4.470 0.001 0.000 0.224 76 S C 0.695 175.202 174.600 -0.154 0.000 1.035 76 S CA 0.861 58.956 58.200 -0.174 0.000 1.018 76 S CB -0.195 62.924 63.200 -0.136 0.000 0.876 76 S HN 0.687 nan 8.310 nan 0.000 0.448 77 N N 1.280 119.878 118.700 -0.170 0.000 2.504 77 N HA 0.304 5.045 4.740 0.001 0.000 0.280 77 N C -1.519 173.903 175.510 -0.146 0.000 1.052 77 N CA -0.385 52.588 53.050 -0.128 0.000 0.887 77 N CB 1.676 40.107 38.487 -0.094 0.000 1.323 77 N HN 0.245 nan 8.380 nan 0.000 0.509 78 L N 2.171 123.319 121.223 -0.126 0.000 2.562 78 L HA 0.064 4.404 4.340 0.001 0.000 0.271 78 L C 0.138 176.970 176.870 -0.064 0.000 1.167 78 L CA 0.757 55.532 54.840 -0.108 0.000 0.917 78 L CB 0.142 42.152 42.059 -0.081 0.000 1.187 78 L HN 0.430 nan 8.230 nan 0.000 0.482 79 E N 2.339 122.509 120.200 -0.051 0.000 2.222 79 E HA 0.166 4.516 4.350 0.001 0.000 0.272 79 E C 0.480 177.093 176.600 0.022 0.000 0.982 79 E CA -0.315 56.079 56.400 -0.011 0.000 0.842 79 E CB 1.595 31.295 29.700 0.000 0.000 1.144 79 E HN 0.476 nan 8.360 nan 0.000 0.397 80 Q N 0.871 120.686 119.800 0.025 0.000 2.112 80 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 80 Q C 0.678 176.712 176.000 0.056 0.000 0.987 80 Q CA 1.891 57.715 55.803 0.035 0.000 0.858 80 Q CB 0.168 28.922 28.738 0.027 0.000 0.905 80 Q HN 0.442 nan 8.270 nan 0.000 0.420 81 E N 0.333 120.572 120.200 0.066 0.000 2.409 81 E HA -0.132 4.218 4.350 0.001 0.000 0.198 81 E C 0.843 177.525 176.600 0.137 0.000 1.024 81 E CA 0.953 57.406 56.400 0.088 0.000 0.861 81 E CB 0.066 29.819 29.700 0.089 0.000 0.788 81 E HN 0.365 nan 8.360 nan 0.000 0.521 82 D N 0.121 120.615 120.400 0.156 0.000 2.355 82 D HA -0.033 4.608 4.640 0.001 0.000 0.218 82 D C 0.102 176.562 176.300 0.267 0.000 1.004 82 D CA 0.218 54.377 54.000 0.264 0.000 0.880 82 D CB 0.138 41.043 40.800 0.175 0.000 0.911 82 D HN 0.134 nan 8.370 nan 0.000 0.528 83 I N 1.820 122.484 120.570 0.157 0.000 2.576 83 I HA 0.261 4.432 4.170 0.001 0.000 0.288 83 I C 0.796 176.979 176.117 0.110 0.000 1.126 83 I CA -0.144 61.235 61.300 0.131 0.000 1.362 83 I CB -0.995 37.051 38.000 0.078 0.000 1.419 83 I HN -0.130 nan 8.210 nan 0.000 0.533 84 A N 5.324 128.221 122.820 0.129 0.000 2.552 84 A HA 0.739 5.060 4.320 0.001 0.000 0.308 84 A C -0.619 176.942 177.584 -0.037 0.000 1.114 84 A CA -0.542 51.487 52.037 -0.013 0.000 0.610 84 A CB 0.899 19.802 19.000 -0.162 0.000 1.402 84 A HN 0.380 nan 8.150 nan 0.000 0.563 85 T N 0.927 115.370 114.554 -0.185 0.000 2.807 85 T HA 0.642 4.993 4.350 0.001 0.000 0.279 85 T C -1.486 172.986 174.700 -0.380 0.000 0.993 85 T CA 0.201 62.196 62.100 -0.176 0.000 0.970 85 T CB 0.412 69.201 68.868 -0.132 0.000 0.950 85 T HN 0.360 nan 8.240 nan 0.000 0.441 86 Y N 1.822 122.026 120.300 -0.160 0.000 2.377 86 Y HA 0.669 5.219 4.550 0.001 0.000 0.339 86 Y C -0.406 175.421 175.900 -0.121 0.000 1.011 86 Y CA -1.229 56.891 58.100 0.033 0.000 1.093 86 Y CB 1.206 39.767 38.460 0.168 0.000 1.201 86 Y HN 0.531 nan 8.280 nan 0.000 0.455 87 F N 1.729 121.973 119.950 0.490 0.000 2.551 87 F HA 0.598 5.125 4.527 0.001 0.000 0.316 87 F C -0.222 175.783 175.800 0.341 0.000 1.089 87 F CA -1.287 56.947 58.000 0.391 0.000 0.915 87 F CB 1.325 40.519 39.000 0.322 0.000 1.186 87 F HN 0.543 nan 8.300 nan 0.000 0.456 88 c N 1.706 120.417 118.600 0.184 0.000 2.391 88 c HA 0.830 5.401 4.570 0.001 0.000 0.339 88 c C -0.671 173.328 174.090 -0.150 0.000 1.205 88 c CA -0.564 55.529 56.329 -0.392 0.000 1.937 88 c CB 1.405 43.304 42.510 -1.018 0.000 2.341 88 c HN 0.884 nan 8.230 nan 0.000 0.516 89 Q N 1.780 121.399 119.800 -0.302 0.000 2.359 89 Q HA 0.473 4.814 4.340 0.001 0.000 0.274 89 Q C -1.468 174.279 176.000 -0.423 0.000 1.074 89 Q CA -0.064 55.461 55.803 -0.464 0.000 0.810 89 Q CB 2.361 30.670 28.738 -0.716 0.000 1.342 89 Q HN 0.976 nan 8.270 nan 0.000 0.427 90 Q N 0.839 120.426 119.800 -0.356 0.000 2.257 90 Q HA 0.640 4.981 4.340 0.001 0.000 0.255 90 Q C 0.005 175.893 176.000 -0.188 0.000 0.920 90 Q CA -0.313 55.356 55.803 -0.224 0.000 0.927 90 Q CB 1.515 30.187 28.738 -0.110 0.000 1.229 90 Q HN 0.685 nan 8.270 nan 0.000 0.433 91 G N 2.116 110.806 108.800 -0.184 0.000 3.899 91 G HA2 0.002 3.962 3.960 0.001 0.000 0.293 91 G HA3 0.002 3.962 3.960 0.001 0.000 0.293 91 G C 0.350 175.182 174.900 -0.114 0.000 1.054 91 G CA -0.251 44.618 45.100 -0.386 0.000 0.846 91 G HN 0.632 nan 8.290 nan 0.000 0.525 92 N N 0.899 119.648 118.700 0.081 0.000 2.207 92 N HA 0.013 4.754 4.740 0.001 0.000 0.182 92 N C 0.629 176.211 175.510 0.121 0.000 1.020 92 N CA 1.237 54.325 53.050 0.063 0.000 0.858 92 N CB 0.395 38.976 38.487 0.157 0.000 0.991 92 N HN 0.211 nan 8.380 nan 0.000 0.427 93 T N -0.629 114.049 114.554 0.207 0.000 2.900 93 T HA 0.518 4.869 4.350 0.001 0.000 0.303 93 T C -0.754 173.893 174.700 -0.088 0.000 1.142 93 T CA -0.835 61.301 62.100 0.061 0.000 1.007 93 T CB 1.862 70.735 68.868 0.009 0.000 1.156 93 T HN -0.114 nan 8.240 nan 0.000 0.490 94 L N 2.665 123.648 121.223 -0.399 0.000 2.399 94 L HA 0.535 4.875 4.340 0.001 0.000 0.266 94 L C -1.721 174.975 176.870 -0.290 0.000 1.114 94 L CA -1.557 52.902 54.840 -0.636 0.000 0.804 94 L CB -0.431 41.176 42.059 -0.754 0.000 1.146 94 L HN 0.490 nan 8.230 nan 0.000 0.451 95 P HA 0.040 nan 4.420 nan 0.000 0.275 95 P C -0.955 176.281 177.300 -0.106 0.000 1.227 95 P CA -0.593 62.343 63.100 -0.273 0.000 0.781 95 P CB 0.330 31.956 31.700 -0.123 0.000 0.906 96 W N 1.519 122.803 121.300 -0.026 0.000 2.231 96 W HA 0.220 4.881 4.660 0.001 0.000 0.341 96 W C 0.796 177.295 176.519 -0.034 0.000 1.298 96 W CA -0.392 56.905 57.345 -0.080 0.000 1.266 96 W CB 0.318 29.735 29.460 -0.071 0.000 1.172 96 W HN 0.336 nan 8.180 nan 0.000 0.568 97 T N 0.042 114.664 114.554 0.112 0.000 2.912 97 T HA 0.675 5.025 4.350 0.001 0.000 0.299 97 T C -1.002 173.665 174.700 -0.056 0.000 1.052 97 T CA -0.987 61.191 62.100 0.130 0.000 0.996 97 T CB 1.407 70.334 68.868 0.098 0.000 1.070 97 T HN 0.140 nan 8.240 nan 0.000 0.465 98 F N 0.374 120.347 119.950 0.039 0.000 2.575 98 F HA 0.789 5.316 4.527 0.001 0.000 0.330 98 F C 1.128 176.971 175.800 0.072 0.000 1.056 98 F CA -0.771 57.253 58.000 0.039 0.000 0.964 98 F CB 1.445 40.446 39.000 0.003 0.000 1.258 98 F HN 0.999 nan 8.300 nan 0.000 0.484 99 G N -0.402 108.577 108.800 0.298 0.000 2.580 99 G HA2 0.415 4.375 3.960 0.001 0.000 0.278 99 G HA3 0.415 4.375 3.960 0.001 0.000 0.278 99 G C 0.879 175.975 174.900 0.328 0.000 1.212 99 G CA -0.290 44.947 45.100 0.227 0.000 0.939 99 G HN 0.914 nan 8.290 nan 0.000 0.513 100 G N -1.448 107.495 108.800 0.238 0.000 2.598 100 G HA2 0.458 4.418 3.960 0.001 0.000 0.215 100 G HA3 0.458 4.418 3.960 0.001 0.000 0.215 100 G C 0.982 176.033 174.900 0.252 0.000 1.131 100 G CA 1.003 46.250 45.100 0.245 0.000 0.785 100 G HN 1.977 nan 8.290 nan 0.000 0.539 101 G N -2.118 106.739 108.800 0.096 0.000 2.629 101 G HA2 0.197 4.157 3.960 0.001 0.000 0.686 101 G HA3 0.197 4.157 3.960 0.001 0.000 0.686 101 G C -0.669 174.117 174.900 -0.189 0.000 1.232 101 G CA -0.352 44.487 45.100 -0.435 0.000 0.803 101 G HN 0.619 nan 8.290 nan 0.000 0.638 102 T N 1.463 115.901 114.554 -0.194 0.000 2.949 102 T HA 0.475 4.826 4.350 0.001 0.000 0.300 102 T C 0.082 174.791 174.700 0.015 0.000 0.988 102 T CA -0.602 61.489 62.100 -0.015 0.000 0.993 102 T CB 1.453 70.368 68.868 0.079 0.000 0.984 102 T HN 0.703 nan 8.240 nan 0.000 0.442 103 K N 3.768 124.175 120.400 0.012 0.000 2.276 103 K HA 0.416 4.736 4.320 0.001 0.000 0.285 103 K C -0.795 175.851 176.600 0.076 0.000 1.062 103 K CA -0.671 55.641 56.287 0.040 0.000 0.918 103 K CB 0.439 32.954 32.500 0.025 0.000 1.055 103 K HN 0.298 nan 8.250 nan 0.000 0.477 104 L N 4.934 126.234 121.223 0.129 0.000 2.275 104 L HA 0.289 4.630 4.340 0.001 0.000 0.288 104 L C -0.587 176.332 176.870 0.081 0.000 1.046 104 L CA 0.370 55.280 54.840 0.116 0.000 0.805 104 L CB 1.197 43.377 42.059 0.202 0.000 1.193 104 L HN 0.708 nan 8.230 nan 0.000 0.426 105 E N 4.528 124.758 120.200 0.050 0.000 2.416 105 E HA 0.508 4.859 4.350 0.001 0.000 0.273 105 E C -1.075 175.540 176.600 0.025 0.000 0.935 105 E CA -0.992 55.431 56.400 0.038 0.000 0.784 105 E CB 2.100 31.818 29.700 0.030 0.000 1.301 105 E HN 0.240 nan 8.360 nan 0.000 0.454 106 I N 1.267 121.850 120.570 0.021 0.000 2.764 106 I HA 0.311 4.481 4.170 0.001 0.000 0.294 106 I C 0.585 176.707 176.117 0.008 0.000 1.045 106 I CA -0.205 61.102 61.300 0.012 0.000 1.340 106 I CB -0.045 37.962 38.000 0.013 0.000 1.436 106 I HN 0.617 nan 8.210 nan 0.000 0.567 107 K N 0.000 120.402 120.400 0.003 0.000 2.780 107 K HA 0.000 4.320 4.320 0.001 0.000 0.191 107 K CA 0.000 56.287 56.287 0.000 0.000 0.838 107 K CB 0.000 32.502 32.500 0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543