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 3dlv_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRFVVWPSEL DSRLSRKYGR IVPRSIAVES PRVEEIVRAA EELKFKVIRV DATA SEQUENCE EEDKLNPXXX XXXXELRTFG MIVLESPYGK SKSLKLIAQK IREFRRRSA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 2 G C 0.000 174.920 174.900 0.034 0.000 0.946 2 G CA 0.000 45.129 45.100 0.048 0.000 0.502 3 R N -0.157 120.358 120.500 0.025 0.000 2.445 3 R HA 0.741 5.078 4.340 -0.004 0.000 0.308 3 R C -0.951 175.366 176.300 0.028 0.000 0.961 3 R CA -0.635 55.402 56.100 -0.105 0.000 0.862 3 R CB 0.842 31.081 30.300 -0.101 0.000 1.144 3 R HN 0.770 nan 8.270 nan 0.000 0.447 4 F N 0.419 120.312 119.950 -0.096 0.000 2.779 4 F HA 0.594 5.117 4.527 -0.008 0.000 0.316 4 F C -1.830 173.871 175.800 -0.164 0.000 1.164 4 F CA -1.261 56.678 58.000 -0.102 0.000 0.924 4 F CB 0.882 39.834 39.000 -0.080 0.000 1.348 4 F HN 0.081 nan 8.300 nan 0.000 0.467 5 V N 1.931 121.841 119.914 -0.005 0.000 2.581 5 V HA 0.711 4.828 4.120 -0.004 0.000 0.303 5 V C -0.706 175.151 176.094 -0.395 0.000 1.041 5 V CA -0.858 61.228 62.300 -0.357 0.000 0.907 5 V CB 1.789 33.232 31.823 -0.633 0.000 0.994 5 V HN 0.730 nan 8.190 nan 0.000 0.442 6 V N 3.048 122.726 119.914 -0.394 0.000 2.513 6 V HA 0.520 4.638 4.120 -0.004 0.000 0.299 6 V C -0.816 175.063 176.094 -0.359 0.000 1.035 6 V CA -0.666 61.510 62.300 -0.208 0.000 0.889 6 V CB 2.013 33.862 31.823 0.042 0.000 0.988 6 V HN 0.782 nan 8.190 nan 0.000 0.440 7 W N 3.870 125.234 121.300 0.108 0.000 2.606 7 W HA 0.381 5.031 4.660 -0.016 0.000 0.332 7 W C -1.941 174.627 176.519 0.081 0.000 1.052 7 W CA -1.973 55.427 57.345 0.092 0.000 1.223 7 W CB 1.746 31.262 29.460 0.092 0.000 1.383 7 W HN 0.419 nan 8.180 nan 0.000 0.524 8 P HA -0.233 nan 4.420 nan 0.000 0.216 8 P C 1.851 179.249 177.300 0.163 0.000 1.150 8 P CA 2.683 65.885 63.100 0.171 0.000 0.837 8 P CB 0.071 31.846 31.700 0.124 0.000 0.786 9 S N -0.222 115.585 115.700 0.179 0.000 2.420 9 S HA -0.231 4.236 4.470 -0.004 0.000 0.237 9 S C 1.791 176.473 174.600 0.136 0.000 1.023 9 S CA 1.261 59.540 58.200 0.132 0.000 0.991 9 S CB -1.245 62.020 63.200 0.109 0.000 0.792 9 S HN 0.285 nan 8.310 nan 0.000 0.488 10 E N 0.878 121.190 120.200 0.187 0.000 2.265 10 E HA 0.018 4.365 4.350 -0.004 0.000 0.196 10 E C 1.378 178.053 176.600 0.124 0.000 0.996 10 E CA 1.043 57.544 56.400 0.168 0.000 0.832 10 E CB -0.243 29.598 29.700 0.234 0.000 0.756 10 E HN 0.586 nan 8.360 nan 0.000 0.491 11 L N 0.325 121.619 121.223 0.119 0.000 2.693 11 L HA 0.161 4.499 4.340 -0.004 0.000 0.235 11 L C 0.405 177.319 176.870 0.074 0.000 1.127 11 L CA -0.299 54.597 54.840 0.093 0.000 0.914 11 L CB 0.549 42.667 42.059 0.100 0.000 1.193 11 L HN -0.110 nan 8.230 nan 0.000 0.502 12 D N 0.191 120.635 120.400 0.073 0.000 2.339 12 D HA 0.042 4.680 4.640 -0.004 0.000 0.241 12 D C 1.318 177.642 176.300 0.041 0.000 1.183 12 D CA 0.083 54.116 54.000 0.054 0.000 0.859 12 D CB 1.443 42.276 40.800 0.054 0.000 1.067 12 D HN 0.084 nan 8.370 nan 0.000 0.484 13 S N 3.843 119.562 115.700 0.032 0.000 2.507 13 S HA -0.099 4.368 4.470 -0.004 0.000 0.235 13 S C 1.537 176.142 174.600 0.009 0.000 0.988 13 S CA 0.417 58.630 58.200 0.022 0.000 0.944 13 S CB 0.000 63.212 63.200 0.019 0.000 0.762 13 S HN 0.473 nan 8.310 nan 0.000 0.526 14 R N 0.224 120.727 120.500 0.006 0.000 2.236 14 R HA 0.276 4.614 4.340 -0.004 0.000 0.208 14 R C 0.156 176.442 176.300 -0.024 0.000 1.036 14 R CA 0.368 56.461 56.100 -0.011 0.000 1.001 14 R CB -0.260 30.033 30.300 -0.013 0.000 0.896 14 R HN 0.430 nan 8.270 nan 0.000 0.464 15 L N 1.170 122.394 121.223 0.001 0.000 2.343 15 L HA 0.214 4.551 4.340 -0.004 0.000 0.275 15 L C 0.633 177.517 176.870 0.023 0.000 1.056 15 L CA -0.673 54.172 54.840 0.009 0.000 0.804 15 L CB 1.658 43.755 42.059 0.063 0.000 1.203 15 L HN 0.036 nan 8.230 nan 0.000 0.440 16 S N 1.507 117.223 115.700 0.027 0.000 2.632 16 S HA 0.295 4.762 4.470 -0.004 0.000 0.267 16 S C 0.980 175.653 174.600 0.122 0.000 1.276 16 S CA -0.733 57.508 58.200 0.069 0.000 0.998 16 S CB 1.141 64.387 63.200 0.076 0.000 0.953 16 S HN 0.607 nan 8.310 nan 0.000 0.547 17 R N 1.013 121.568 120.500 0.092 0.000 2.127 17 R HA -0.091 4.247 4.340 -0.004 0.000 0.238 17 R C 1.970 178.322 176.300 0.086 0.000 1.134 17 R CA 1.536 57.681 56.100 0.076 0.000 0.975 17 R CB -0.472 29.858 30.300 0.049 0.000 0.865 17 R HN 0.698 nan 8.270 nan 0.000 0.447 18 K N -0.229 120.249 120.400 0.131 0.000 2.209 18 K HA -0.143 4.174 4.320 -0.004 0.000 0.204 18 K C 0.712 177.307 176.600 -0.008 0.000 1.048 18 K CA 1.195 57.530 56.287 0.080 0.000 0.940 18 K CB -0.000 32.590 32.500 0.150 0.000 0.729 18 K HN 0.254 nan 8.250 nan 0.000 0.451 19 Y N -0.558 119.738 120.300 -0.006 0.000 2.607 19 Y HA 0.230 4.778 4.550 -0.003 0.000 0.266 19 Y C 1.253 177.147 175.900 -0.009 0.000 1.178 19 Y CA -0.004 58.090 58.100 -0.009 0.000 1.226 19 Y CB 1.222 39.679 38.460 -0.005 0.000 1.144 19 Y HN 0.240 nan 8.280 nan 0.000 0.528 20 G N 0.076 108.929 108.800 0.089 0.000 2.336 20 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.194 20 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.194 20 G C 0.407 175.348 174.900 0.068 0.000 0.999 20 G CA -0.491 44.637 45.100 0.047 0.000 0.669 20 G HN 0.244 nan 8.290 nan 0.000 0.482 21 R N 0.737 121.287 120.500 0.082 0.000 2.537 21 R HA 0.595 4.932 4.340 -0.004 0.000 0.280 21 R C 0.936 177.275 176.300 0.065 0.000 1.058 21 R CA 0.100 56.245 56.100 0.076 0.000 1.057 21 R CB 0.120 30.460 30.300 0.067 0.000 0.973 21 R HN 0.277 nan 8.270 nan 0.000 0.438 22 I N 4.171 124.781 120.570 0.068 0.000 4.124 22 I HA 0.020 4.187 4.170 -0.004 0.000 0.311 22 I C 0.234 176.377 176.117 0.044 0.000 1.259 22 I CA -0.034 61.300 61.300 0.056 0.000 1.315 22 I CB 1.002 39.044 38.000 0.069 0.000 1.223 22 I HN 0.476 nan 8.210 nan 0.000 0.441 23 V N -0.151 119.792 119.914 0.049 0.000 2.881 23 V HA 0.382 4.500 4.120 -0.004 0.000 0.303 23 V C -2.464 173.648 176.094 0.031 0.000 1.070 23 V CA -1.817 60.506 62.300 0.038 0.000 1.074 23 V CB -0.134 31.716 31.823 0.045 0.000 1.012 23 V HN -0.070 nan 8.190 nan 0.000 0.482 24 P HA 0.226 nan 4.420 nan 0.000 0.266 24 P C 0.716 178.028 177.300 0.020 0.000 1.195 24 P CA -0.031 63.080 63.100 0.018 0.000 0.768 24 P CB 0.372 32.078 31.700 0.011 0.000 0.838 25 R N 1.478 121.989 120.500 0.018 0.000 2.140 25 R HA -0.195 4.142 4.340 -0.004 0.000 0.250 25 R C 2.028 178.336 176.300 0.014 0.000 1.150 25 R CA 2.421 58.531 56.100 0.016 0.000 0.966 25 R CB -0.766 29.541 30.300 0.012 0.000 0.869 25 R HN 0.646 nan 8.270 nan 0.000 0.445 26 S N -0.469 115.238 115.700 0.011 0.000 2.481 26 S HA 0.000 4.468 4.470 -0.004 0.000 0.231 26 S C 1.726 176.332 174.600 0.010 0.000 0.996 26 S CA 0.668 58.873 58.200 0.009 0.000 0.942 26 S CB 0.019 63.222 63.200 0.005 0.000 0.768 26 S HN 0.286 nan 8.310 nan 0.000 0.520 27 I N 0.932 121.511 120.570 0.014 0.000 4.035 27 I HA 0.320 4.487 4.170 -0.004 0.000 0.321 27 I C 1.329 177.462 176.117 0.026 0.000 1.289 27 I CA -0.058 61.253 61.300 0.017 0.000 1.236 27 I CB -0.027 37.983 38.000 0.016 0.000 1.076 27 I HN 0.280 nan 8.210 nan 0.000 0.418 28 A N 1.895 124.732 122.820 0.029 0.000 2.466 28 A HA 0.408 4.725 4.320 -0.004 0.000 0.238 28 A C 0.025 177.630 177.584 0.034 0.000 1.074 28 A CA -0.020 52.038 52.037 0.036 0.000 0.774 28 A CB 0.245 19.267 19.000 0.035 0.000 1.015 28 A HN 0.160 nan 8.150 nan 0.000 0.498 29 V N -0.079 119.859 119.914 0.040 0.000 2.960 29 V HA 0.626 4.743 4.120 -0.004 0.000 0.315 29 V C -0.004 176.110 176.094 0.033 0.000 1.087 29 V CA -0.924 61.398 62.300 0.037 0.000 0.982 29 V CB 1.598 33.449 31.823 0.046 0.000 1.039 29 V HN 0.966 nan 8.190 nan 0.000 0.437 30 E N 1.806 122.022 120.200 0.026 0.000 2.290 30 E HA 0.239 4.587 4.350 -0.004 0.000 0.277 30 E C 0.118 176.731 176.600 0.021 0.000 1.035 30 E CA 0.436 56.847 56.400 0.020 0.000 0.873 30 E CB 0.699 30.407 29.700 0.013 0.000 1.029 30 E HN 1.067 nan 8.360 nan 0.000 0.419 31 S N 3.500 119.212 115.700 0.020 0.000 3.405 31 S HA -0.122 4.345 4.470 -0.004 0.000 0.373 31 S C -2.392 172.223 174.600 0.024 0.000 0.939 31 S CA 0.231 58.442 58.200 0.018 0.000 1.295 31 S CB -1.264 61.941 63.200 0.008 0.000 0.919 31 S HN 0.583 nan 8.310 nan 0.000 0.535 32 P HA 0.318 nan 4.420 nan 0.000 0.268 32 P C 0.353 177.673 177.300 0.033 0.000 1.204 32 P CA 0.061 63.185 63.100 0.040 0.000 0.768 32 P CB 0.578 32.314 31.700 0.059 0.000 0.842 33 R N 1.533 122.044 120.500 0.019 0.000 2.643 33 R HA 0.321 4.659 4.340 -0.004 0.000 0.272 33 R C 1.433 177.741 176.300 0.013 0.000 0.995 33 R CA -0.943 55.164 56.100 0.012 0.000 1.032 33 R CB 0.645 30.943 30.300 -0.003 0.000 1.126 33 R HN 0.114 nan 8.270 nan 0.000 0.505 34 V N 1.600 121.523 119.914 0.016 0.000 2.282 34 V HA -0.310 3.807 4.120 -0.004 0.000 0.249 34 V C 2.340 178.428 176.094 -0.009 0.000 1.057 34 V CA 2.366 64.674 62.300 0.013 0.000 1.032 34 V CB -0.604 31.230 31.823 0.018 0.000 0.645 34 V HN 0.884 nan 8.190 nan 0.000 0.447 35 E N 0.096 120.283 120.200 -0.023 0.000 2.160 35 E HA -0.291 4.056 4.350 -0.004 0.000 0.195 35 E C 2.040 178.591 176.600 -0.081 0.000 0.991 35 E CA 1.870 58.240 56.400 -0.049 0.000 0.810 35 E CB -0.134 29.534 29.700 -0.053 0.000 0.742 35 E HN 0.757 nan 8.360 nan 0.000 0.466 36 E N 0.346 120.504 120.200 -0.069 0.000 2.046 36 E HA -0.128 4.219 4.350 -0.004 0.000 0.190 36 E C 2.318 178.888 176.600 -0.050 0.000 0.982 36 E CA 1.161 57.505 56.400 -0.094 0.000 0.800 36 E CB -0.096 29.579 29.700 -0.043 0.000 0.756 36 E HN 0.387 nan 8.360 nan 0.000 0.449 37 I N 0.891 121.462 120.570 0.001 0.000 2.226 37 I HA -0.254 3.913 4.170 -0.004 0.000 0.245 37 I C 2.358 178.493 176.117 0.029 0.000 1.100 37 I CA 0.776 62.101 61.300 0.040 0.000 1.374 37 I CB -0.201 37.831 38.000 0.053 0.000 1.057 37 I HN -0.020 nan 8.210 nan 0.000 0.413 38 V N 0.731 120.642 119.914 -0.006 0.000 2.358 38 V HA -0.273 3.845 4.120 -0.004 0.000 0.246 38 V C 2.634 178.711 176.094 -0.029 0.000 1.047 38 V CA 1.900 64.193 62.300 -0.012 0.000 1.035 38 V CB -0.769 31.038 31.823 -0.027 0.000 0.658 38 V HN 0.413 nan 8.190 nan 0.000 0.452 39 R N 0.211 120.656 120.500 -0.092 0.000 2.073 39 R HA -0.175 4.162 4.340 -0.004 0.000 0.234 39 R C 2.326 178.619 176.300 -0.012 0.000 1.134 39 R CA 1.727 57.733 56.100 -0.157 0.000 0.952 39 R CB -0.463 29.569 30.300 -0.446 0.000 0.850 39 R HN 0.481 nan 8.270 nan 0.000 0.433 40 A N 0.832 123.691 122.820 0.065 0.000 1.883 40 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 40 A C 2.389 179.999 177.584 0.043 0.000 1.186 40 A CA 1.835 54.010 52.037 0.230 0.000 0.624 40 A CB -0.896 18.225 19.000 0.201 0.000 0.822 40 A HN 0.555 nan 8.150 nan 0.000 0.444 41 A N -0.265 122.573 122.820 0.030 0.000 1.908 41 A HA -0.224 4.094 4.320 -0.004 0.000 0.218 41 A C 1.924 179.462 177.584 -0.077 0.000 1.181 41 A CA 1.889 53.926 52.037 -0.001 0.000 0.627 41 A CB -0.605 18.493 19.000 0.163 0.000 0.818 41 A HN 0.651 nan 8.150 nan 0.000 0.445 42 E N -0.512 119.683 120.200 -0.007 0.000 2.106 42 E HA -0.158 4.189 4.350 -0.004 0.000 0.192 42 E C 2.011 178.603 176.600 -0.014 0.000 0.984 42 E CA 1.129 57.529 56.400 0.000 0.000 0.806 42 E CB -0.122 29.585 29.700 0.011 0.000 0.750 42 E HN 0.669 nan 8.360 nan 0.000 0.458 43 E N 0.325 120.536 120.200 0.020 0.000 2.204 43 E HA -0.118 4.230 4.350 -0.004 0.000 0.194 43 E C 1.776 178.313 176.600 -0.104 0.000 0.989 43 E CA 0.591 57.001 56.400 0.017 0.000 0.824 43 E CB 0.088 29.867 29.700 0.133 0.000 0.756 43 E HN 0.302 nan 8.360 nan 0.000 0.477 44 L N 0.405 121.474 121.223 -0.256 0.000 2.599 44 L HA 0.007 4.344 4.340 -0.004 0.000 0.230 44 L C 0.312 176.967 176.870 -0.358 0.000 1.141 44 L CA 0.153 54.717 54.840 -0.461 0.000 0.877 44 L CB 0.118 41.551 42.059 -1.044 0.000 1.009 44 L HN -0.054 nan 8.230 nan 0.000 0.447 45 K N -1.686 118.617 120.400 -0.161 0.000 3.391 45 K HA -0.173 4.145 4.320 -0.004 0.000 0.307 45 K C -0.253 176.458 176.600 0.185 0.000 1.304 45 K CA 0.704 56.999 56.287 0.013 0.000 0.904 45 K CB -2.303 30.226 32.500 0.049 0.000 1.293 45 K HN 0.095 nan 8.250 nan 0.000 0.470 46 F N 1.693 121.663 119.950 0.034 0.000 2.406 46 F HA 0.234 4.757 4.527 -0.007 0.000 0.327 46 F C 1.483 177.265 175.800 -0.029 0.000 1.153 46 F CA -0.787 57.215 58.000 0.003 0.000 1.218 46 F CB 0.339 39.348 39.000 0.015 0.000 1.215 46 F HN -0.287 nan 8.300 nan 0.000 0.570 47 K N 1.825 122.304 120.400 0.133 0.000 2.227 47 K HA 0.374 4.691 4.320 -0.004 0.000 0.280 47 K C -0.826 175.770 176.600 -0.007 0.000 1.041 47 K CA -0.495 55.811 56.287 0.032 0.000 0.905 47 K CB 1.321 33.809 32.500 -0.020 0.000 1.068 47 K HN 0.272 nan 8.250 nan 0.000 0.470 48 V N 5.592 125.504 119.914 -0.004 0.000 2.353 48 V HA 0.056 4.173 4.120 -0.004 0.000 0.264 48 V C 1.528 177.592 176.094 -0.049 0.000 1.049 48 V CA -0.336 61.945 62.300 -0.031 0.000 0.896 48 V CB 0.351 32.165 31.823 -0.014 0.000 1.025 48 V HN 0.608 nan 8.190 nan 0.000 0.475 49 I N 3.341 123.863 120.570 -0.079 0.000 2.494 49 I HA 0.203 4.371 4.170 -0.004 0.000 0.250 49 I C 1.099 177.180 176.117 -0.061 0.000 1.112 49 I CA 1.100 62.356 61.300 -0.073 0.000 1.438 49 I CB -0.265 37.676 38.000 -0.098 0.000 1.111 49 I HN 0.574 nan 8.210 nan 0.000 0.431 50 R N -0.233 120.224 120.500 -0.071 0.000 2.643 50 R HA 0.617 4.954 4.340 -0.004 0.000 0.269 50 R C -2.004 174.261 176.300 -0.057 0.000 1.037 50 R CA -0.323 55.744 56.100 -0.056 0.000 0.894 50 R CB 2.608 32.876 30.300 -0.055 0.000 1.238 50 R HN -0.192 nan 8.270 nan 0.000 0.459 51 V N 2.788 122.680 119.914 -0.037 0.000 2.623 51 V HA 0.412 4.530 4.120 -0.004 0.000 0.304 51 V C -0.837 175.252 176.094 -0.008 0.000 1.054 51 V CA -0.752 61.530 62.300 -0.029 0.000 0.882 51 V CB 1.901 33.711 31.823 -0.021 0.000 1.002 51 V HN 0.789 nan 8.190 nan 0.000 0.424 52 E N 2.507 122.710 120.200 0.004 0.000 2.227 52 E HA 0.780 5.127 4.350 -0.004 0.000 0.268 52 E C -0.232 176.404 176.600 0.060 0.000 0.907 52 E CA -0.444 55.976 56.400 0.035 0.000 0.786 52 E CB 2.300 32.029 29.700 0.049 0.000 1.191 52 E HN 0.802 nan 8.360 nan 0.000 0.411 53 E N 2.392 122.635 120.200 0.071 0.000 2.874 53 E HA 0.213 4.561 4.350 -0.004 0.000 0.320 53 E C -1.586 175.075 176.600 0.101 0.000 1.141 53 E CA -0.694 55.757 56.400 0.085 0.000 0.774 53 E CB 0.411 30.141 29.700 0.051 0.000 1.542 53 E HN 0.347 nan 8.360 nan 0.000 0.380 54 D N 1.091 121.586 120.400 0.158 0.000 2.210 54 D HA 0.503 5.140 4.640 -0.004 0.000 0.249 54 D C -0.214 176.222 176.300 0.226 0.000 1.062 54 D CA -0.164 53.941 54.000 0.176 0.000 0.891 54 D CB 1.562 42.472 40.800 0.183 0.000 1.186 54 D HN 0.329 nan 8.370 nan 0.000 0.432 55 K N 1.318 121.820 120.400 0.169 0.000 2.397 55 K HA 0.590 4.907 4.320 -0.004 0.000 0.253 55 K C -0.828 175.873 176.600 0.168 0.000 0.932 55 K CA -0.666 55.711 56.287 0.151 0.000 0.795 55 K CB 1.897 34.438 32.500 0.069 0.000 1.159 55 K HN 0.227 nan 8.250 nan 0.000 0.424 56 L N 1.966 123.319 121.223 0.218 0.000 2.386 56 L HA 0.392 4.729 4.340 -0.004 0.000 0.271 56 L C -0.284 176.665 176.870 0.131 0.000 0.993 56 L CA -1.167 53.786 54.840 0.189 0.000 0.819 56 L CB 1.747 43.972 42.059 0.275 0.000 1.294 56 L HN 0.574 nan 8.230 nan 0.000 0.414 57 N N 2.704 121.455 118.700 0.085 0.000 2.497 57 N HA 0.277 5.014 4.740 -0.004 0.000 0.268 57 N C -2.193 173.356 175.510 0.066 0.000 1.171 57 N CA -0.792 52.294 53.050 0.060 0.000 0.948 57 N CB 1.026 39.538 38.487 0.042 0.000 1.069 57 N HN 0.392 nan 8.380 nan 0.000 0.460 67 L N 3.959 125.180 121.223 -0.003 0.000 2.499 67 L HA 0.243 4.580 4.340 -0.004 0.000 0.273 67 L C 0.675 177.523 176.870 -0.037 0.000 1.195 67 L CA 0.286 55.126 54.840 -0.000 0.000 0.882 67 L CB 0.142 42.206 42.059 0.008 0.000 1.133 67 L HN 0.453 nan 8.230 nan 0.000 0.483 68 R N 1.640 122.111 120.500 -0.047 0.000 2.254 68 R HA 0.422 4.759 4.340 -0.004 0.000 0.318 68 R C -0.696 175.400 176.300 -0.340 0.000 1.031 68 R CA -0.634 55.346 56.100 -0.199 0.000 0.905 68 R CB 0.553 30.730 30.300 -0.207 0.000 1.050 68 R HN 0.376 nan 8.270 nan 0.000 0.456 69 T N 3.747 118.052 114.554 -0.416 0.000 2.837 69 T HA 0.398 4.746 4.350 -0.004 0.000 0.285 69 T C -0.847 173.516 174.700 -0.563 0.000 0.984 69 T CA -0.142 61.773 62.100 -0.308 0.000 1.049 69 T CB 0.395 69.181 68.868 -0.136 0.000 0.947 69 T HN 0.414 nan 8.240 nan 0.000 0.472 70 F N 1.570 121.558 119.950 0.064 0.000 2.500 70 F HA 0.543 5.081 4.527 0.018 0.000 0.349 70 F C 0.742 176.611 175.800 0.116 0.000 1.127 70 F CA -0.895 57.161 58.000 0.095 0.000 0.998 70 F CB 1.549 40.602 39.000 0.087 0.000 1.237 70 F HN 0.672 nan 8.300 nan 0.000 0.439 71 G N 3.187 112.148 108.800 0.270 0.000 2.400 71 G HA2 0.718 4.676 3.960 -0.004 0.000 0.333 71 G HA3 0.718 4.676 3.960 -0.004 0.000 0.333 71 G C -1.374 173.661 174.900 0.226 0.000 1.143 71 G CA -0.695 44.524 45.100 0.199 0.000 0.914 71 G HN 0.555 nan 8.290 nan 0.000 0.480 72 M N 1.589 121.242 119.600 0.088 0.000 2.322 72 M HA 0.494 4.972 4.480 -0.004 0.000 0.285 72 M C -1.983 174.243 176.300 -0.125 0.000 1.119 72 M CA -0.643 54.608 55.300 -0.083 0.000 0.953 72 M CB 2.127 34.715 32.600 -0.019 0.000 1.701 72 M HN 0.351 nan 8.290 nan 0.000 0.479 73 I N 4.816 125.259 120.570 -0.212 0.000 2.447 73 I HA 0.416 4.583 4.170 -0.004 0.000 0.287 73 I C -0.611 175.371 176.117 -0.226 0.000 1.023 73 I CA -0.617 60.588 61.300 -0.158 0.000 1.083 73 I CB 1.922 39.867 38.000 -0.091 0.000 1.245 73 I HN 0.281 nan 8.210 nan 0.000 0.434 74 V N 7.098 126.893 119.914 -0.198 0.000 2.432 74 V HA 0.458 4.576 4.120 -0.004 0.000 0.275 74 V C 0.156 176.089 176.094 -0.267 0.000 1.043 74 V CA -0.377 61.780 62.300 -0.238 0.000 0.925 74 V CB 0.938 32.658 31.823 -0.172 0.000 0.985 74 V HN 0.476 nan 8.190 nan 0.000 0.466 75 L N 4.281 125.232 121.223 -0.453 0.000 2.341 75 L HA 0.668 5.005 4.340 -0.004 0.000 0.267 75 L C -0.212 176.286 176.870 -0.620 0.000 1.009 75 L CA -0.683 53.858 54.840 -0.498 0.000 0.819 75 L CB 2.507 44.220 42.059 -0.577 0.000 1.323 75 L HN 0.549 nan 8.230 nan 0.000 0.425 76 E N 1.149 121.111 120.200 -0.396 0.000 2.176 76 E HA 0.486 4.834 4.350 -0.004 0.000 0.267 76 E C -1.228 175.169 176.600 -0.337 0.000 0.893 76 E CA -0.300 55.898 56.400 -0.337 0.000 0.761 76 E CB 2.450 32.045 29.700 -0.175 0.000 1.133 76 E HN 0.451 nan 8.360 nan 0.000 0.409 77 S N 2.739 118.220 115.700 -0.365 0.000 2.569 77 S HA 0.452 4.919 4.470 -0.004 0.000 0.280 77 S C -2.331 172.097 174.600 -0.286 0.000 1.111 77 S CA -1.598 56.301 58.200 -0.502 0.000 0.887 77 S CB 1.390 64.083 63.200 -0.845 0.000 1.095 77 S HN 0.170 nan 8.310 nan 0.000 0.476 78 P HA 0.163 nan 4.420 nan 0.000 0.233 78 P C -0.832 176.162 177.300 -0.511 0.000 1.167 78 P CA 0.820 63.639 63.100 -0.469 0.000 0.770 78 P CB -0.161 31.141 31.700 -0.663 0.000 0.837 79 Y N -0.943 119.334 120.300 -0.038 0.000 2.621 79 Y HA 0.629 5.177 4.550 -0.005 0.000 0.334 79 Y C 1.547 177.411 175.900 -0.059 0.000 1.074 79 Y CA -1.432 56.653 58.100 -0.025 0.000 1.149 79 Y CB 0.079 38.542 38.460 0.007 0.000 1.302 79 Y HN -0.264 nan 8.280 nan 0.000 0.501 80 G N 0.285 109.135 108.800 0.083 0.000 2.636 80 G HA2 0.093 4.050 3.960 -0.004 0.000 0.246 80 G HA3 0.093 4.050 3.960 -0.004 0.000 0.246 80 G C 0.751 175.459 174.900 -0.321 0.000 1.216 80 G CA -0.420 44.625 45.100 -0.093 0.000 0.854 80 G HN 0.809 nan 8.290 nan 0.000 0.572 81 K N -0.112 119.907 120.400 -0.635 0.000 2.032 81 K HA -0.150 4.167 4.320 -0.004 0.000 0.209 81 K C 2.652 178.999 176.600 -0.423 0.000 1.048 81 K CA 1.852 57.532 56.287 -1.012 0.000 0.927 81 K CB -0.326 31.660 32.500 -0.857 0.000 0.712 81 K HN 0.411 nan 8.250 nan 0.000 0.441 82 S N 0.620 116.181 115.700 -0.231 0.000 2.353 82 S HA -0.216 4.251 4.470 -0.004 0.000 0.222 82 S C 1.957 176.514 174.600 -0.071 0.000 1.035 82 S CA 1.967 60.101 58.200 -0.109 0.000 1.025 82 S CB -0.281 62.877 63.200 -0.070 0.000 0.902 82 S HN 0.442 nan 8.310 nan 0.000 0.440 83 K N 0.213 120.573 120.400 -0.067 0.000 2.097 83 K HA -0.019 4.299 4.320 -0.004 0.000 0.205 83 K C 2.225 178.826 176.600 0.001 0.000 1.050 83 K CA 1.531 57.788 56.287 -0.051 0.000 0.938 83 K CB -0.332 32.120 32.500 -0.080 0.000 0.718 83 K HN 0.304 nan 8.250 nan 0.000 0.442 84 S N 1.262 116.982 115.700 0.033 0.000 2.368 84 S HA -0.097 4.370 4.470 -0.004 0.000 0.225 84 S C 1.813 176.555 174.600 0.236 0.000 1.030 84 S CA 1.229 59.555 58.200 0.210 0.000 0.999 84 S CB -0.225 63.080 63.200 0.176 0.000 0.844 84 S HN 0.264 nan 8.310 nan 0.000 0.459 85 L N 1.092 122.377 121.223 0.104 0.000 2.046 85 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 85 L C 2.423 179.354 176.870 0.101 0.000 1.077 85 L CA 1.274 56.185 54.840 0.119 0.000 0.747 85 L CB -0.452 41.647 42.059 0.067 0.000 0.896 85 L HN 0.253 nan 8.230 nan 0.000 0.432 86 K N 0.135 120.572 120.400 0.061 0.000 2.026 86 K HA -0.159 4.158 4.320 -0.004 0.000 0.208 86 K C 2.084 178.712 176.600 0.048 0.000 1.048 86 K CA 1.222 57.533 56.287 0.040 0.000 0.929 86 K CB -0.279 32.225 32.500 0.006 0.000 0.713 86 K HN 0.223 nan 8.250 nan 0.000 0.439 87 L N 0.834 122.099 121.223 0.069 0.000 2.083 87 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 87 L C 2.365 179.281 176.870 0.076 0.000 1.083 87 L CA 1.139 56.018 54.840 0.064 0.000 0.752 87 L CB -0.469 41.660 42.059 0.116 0.000 0.899 87 L HN 0.186 nan 8.230 nan 0.000 0.433 88 I N -0.146 120.512 120.570 0.147 0.000 2.202 88 I HA -0.263 3.904 4.170 -0.004 0.000 0.242 88 I C 2.826 179.008 176.117 0.108 0.000 1.091 88 I CA 1.140 62.524 61.300 0.141 0.000 1.368 88 I CB -0.464 37.658 38.000 0.203 0.000 1.058 88 I HN 0.193 nan 8.210 nan 0.000 0.410 89 A N 0.453 123.329 122.820 0.094 0.000 1.902 89 A HA -0.284 4.033 4.320 -0.004 0.000 0.217 89 A C 2.469 180.087 177.584 0.056 0.000 1.181 89 A CA 2.332 54.414 52.037 0.075 0.000 0.623 89 A CB -1.164 17.873 19.000 0.063 0.000 0.818 89 A HN 0.474 nan 8.150 nan 0.000 0.443 90 Q N -0.276 119.545 119.800 0.035 0.000 2.124 90 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 90 Q C 2.118 178.110 176.000 -0.012 0.000 0.977 90 Q CA 2.314 58.120 55.803 0.005 0.000 0.850 90 Q CB -0.586 28.143 28.738 -0.014 0.000 0.901 90 Q HN 0.656 nan 8.270 nan 0.000 0.429 91 K N 0.133 120.531 120.400 -0.003 0.000 2.057 91 K HA 0.102 4.419 4.320 -0.004 0.000 0.206 91 K C 1.890 178.550 176.600 0.100 0.000 1.050 91 K CA 1.192 57.452 56.287 -0.046 0.000 0.935 91 K CB -0.363 32.136 32.500 -0.002 0.000 0.715 91 K HN 0.585 nan 8.250 nan 0.000 0.439 92 I N 0.180 120.876 120.570 0.209 0.000 2.226 92 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 92 I C 2.554 178.783 176.117 0.187 0.000 1.100 92 I CA 1.280 62.743 61.300 0.272 0.000 1.374 92 I CB -0.260 37.833 38.000 0.154 0.000 1.057 92 I HN 0.216 nan 8.210 nan 0.000 0.413 93 R N 1.450 122.007 120.500 0.094 0.000 2.083 93 R HA -0.258 4.079 4.340 -0.004 0.000 0.237 93 R C 2.275 178.597 176.300 0.036 0.000 1.137 93 R CA 2.214 58.347 56.100 0.055 0.000 0.951 93 R CB -0.279 30.037 30.300 0.027 0.000 0.851 93 R HN 0.568 nan 8.270 nan 0.000 0.434 94 E N -0.483 119.705 120.200 -0.021 0.000 2.077 94 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 94 E C 1.731 178.294 176.600 -0.062 0.000 0.989 94 E CA 1.210 57.557 56.400 -0.089 0.000 0.800 94 E CB -0.456 29.129 29.700 -0.192 0.000 0.746 94 E HN 0.299 nan 8.360 nan 0.000 0.452 95 F N 1.609 121.553 119.950 -0.010 0.000 2.095 95 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 95 F C 2.655 178.451 175.800 -0.006 0.000 1.104 95 F CA 1.756 59.751 58.000 -0.009 0.000 1.232 95 F CB -0.369 38.625 39.000 -0.009 0.000 0.987 95 F HN -0.053 nan 8.300 nan 0.000 0.475 96 R N -0.410 120.216 120.500 0.210 0.000 2.096 96 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 96 R C 2.329 178.673 176.300 0.073 0.000 1.127 96 R CA 1.135 57.303 56.100 0.114 0.000 0.968 96 R CB -0.333 30.017 30.300 0.084 0.000 0.861 96 R HN 0.259 nan 8.270 nan 0.000 0.440 97 R N 0.259 120.792 120.500 0.056 0.000 2.083 97 R HA -0.162 4.175 4.340 -0.004 0.000 0.237 97 R C 2.817 179.136 176.300 0.031 0.000 1.137 97 R CA 1.968 58.086 56.100 0.030 0.000 0.951 97 R CB -0.500 29.805 30.300 0.010 0.000 0.851 97 R HN 0.235 nan 8.270 nan 0.000 0.434 98 R N 1.178 121.702 120.500 0.040 0.000 2.122 98 R HA -0.096 4.242 4.340 -0.004 0.000 0.236 98 R C 1.445 177.774 176.300 0.049 0.000 1.129 98 R CA 1.999 58.125 56.100 0.043 0.000 0.925 98 R CB -1.722 28.618 30.300 0.066 0.000 0.850 98 R HN 0.252 nan 8.270 nan 0.000 0.431 99 S N 0.966 116.707 115.700 0.068 0.000 2.589 99 S HA 0.446 4.914 4.470 -0.004 0.000 0.306 99 S C 0.733 175.353 174.600 0.032 0.000 1.221 99 S CA 0.234 58.463 58.200 0.049 0.000 1.159 99 S CB -0.716 62.514 63.200 0.050 0.000 0.990 99 S HN 1.730 nan 8.310 nan 0.000 0.514 100 A N 0.000 122.834 122.820 0.023 0.000 2.254 100 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 100 A CA 0.000 52.047 52.037 0.016 0.000 0.836 100 A CB 0.000 19.008 19.000 0.014 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486