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 3bq7_1_D DATA FIRST_RESID 1 DATA SEQUENCE PVHLWGTEEV AAWLEHLSLC EYKDIFTRHD IRGSGLLHLE RRDLKDLGVT DATA SEQUENCE KVGHMKRILC GIKELSRS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.248 177.300 -0.086 0.000 1.155 1 P CA 0.000 63.191 63.100 0.152 0.000 0.800 1 P CB 0.000 31.744 31.700 0.073 0.000 0.726 2 V N 0.930 120.581 119.914 -0.438 0.000 2.220 2 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 2 V C 2.252 177.893 176.094 -0.756 0.000 1.053 2 V CA 2.644 64.265 62.300 -1.132 0.000 1.019 2 V CB -1.323 30.082 31.823 -0.698 0.000 0.646 2 V HN 0.922 nan 8.190 nan 0.000 0.455 3 H N 0.288 119.110 119.070 -0.414 0.000 2.278 3 H HA -0.273 4.284 4.556 0.000 0.000 0.287 3 H C 1.886 177.150 175.328 -0.106 0.000 1.107 3 H CA 2.376 58.294 56.048 -0.216 0.000 1.192 3 H CB -0.099 29.590 29.762 -0.123 0.000 1.346 3 H HN 0.456 nan 8.280 nan 0.000 0.478 4 L N -1.636 119.643 121.223 0.093 0.000 2.612 4 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 4 L C -0.250 176.765 176.870 0.240 0.000 1.140 4 L CA -0.272 54.624 54.840 0.094 0.000 0.896 4 L CB -0.290 41.774 42.059 0.010 0.000 1.065 4 L HN 0.155 nan 8.230 nan 0.000 0.447 5 W N 3.074 124.398 121.300 0.041 0.000 2.549 5 W HA 0.284 4.944 4.660 -0.001 0.000 0.343 5 W C 1.326 177.865 176.519 0.033 0.000 1.278 5 W CA 0.078 57.441 57.345 0.029 0.000 1.277 5 W CB -0.644 28.823 29.460 0.011 0.000 1.249 5 W HN 0.269 nan 8.180 nan 0.000 0.572 6 G N 2.060 110.977 108.800 0.196 0.000 2.699 6 G HA2 0.058 4.018 3.960 -0.000 0.000 0.246 6 G HA3 0.058 4.018 3.960 -0.000 0.000 0.246 6 G C 1.019 175.985 174.900 0.110 0.000 1.219 6 G CA 0.121 45.289 45.100 0.114 0.000 0.866 6 G HN 0.510 nan 8.290 nan 0.000 0.572 7 T N -0.957 113.653 114.554 0.093 0.000 2.778 7 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 7 T C 2.090 176.832 174.700 0.069 0.000 1.050 7 T CA 2.220 64.382 62.100 0.104 0.000 1.137 7 T CB -0.159 68.763 68.868 0.089 0.000 0.860 7 T HN 0.469 nan 8.240 nan 0.000 0.468 8 E N 0.154 120.363 120.200 0.016 0.000 2.299 8 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 8 E C 2.131 178.651 176.600 -0.133 0.000 0.998 8 E CA 0.487 56.865 56.400 -0.036 0.000 0.851 8 E CB -0.080 29.597 29.700 -0.038 0.000 0.795 8 E HN 0.500 nan 8.360 nan 0.000 0.492 9 E N -0.657 119.432 120.200 -0.186 0.000 2.072 9 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 9 E C 2.000 178.188 176.600 -0.686 0.000 0.985 9 E CA 0.849 56.933 56.400 -0.527 0.000 0.801 9 E CB -0.214 29.110 29.700 -0.627 0.000 0.750 9 E HN 0.066 nan 8.360 nan 0.000 0.452 10 V N 1.241 121.034 119.914 -0.202 0.000 2.255 10 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 10 V C 2.285 178.414 176.094 0.059 0.000 1.051 10 V CA 1.878 64.229 62.300 0.086 0.000 1.018 10 V CB -1.121 30.891 31.823 0.316 0.000 0.641 10 V HN 0.351 nan 8.190 nan 0.000 0.445 11 A N 0.292 123.117 122.820 0.008 0.000 1.896 11 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 11 A C 2.463 179.969 177.584 -0.130 0.000 1.206 11 A CA 3.085 55.107 52.037 -0.024 0.000 0.647 11 A CB -1.153 17.828 19.000 -0.032 0.000 0.828 11 A HN 0.672 nan 8.150 nan 0.000 0.455 12 A N -1.602 121.067 122.820 -0.253 0.000 1.849 12 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 12 A C 1.943 179.212 177.584 -0.525 0.000 1.202 12 A CA 2.018 53.792 52.037 -0.438 0.000 0.629 12 A CB -1.356 17.328 19.000 -0.528 0.000 0.834 12 A HN 1.005 nan 8.150 nan 0.000 0.447 13 W N 0.619 121.575 121.300 -0.572 0.000 2.280 13 W HA -0.316 4.344 4.660 0.000 0.000 0.332 13 W C 1.945 178.400 176.519 -0.107 0.000 1.300 13 W CA 2.597 59.805 57.345 -0.227 0.000 1.274 13 W CB -0.736 28.737 29.460 0.021 0.000 1.141 13 W HN 0.307 nan 8.180 nan 0.000 0.474 14 L N -0.142 120.980 121.223 -0.168 0.000 2.012 14 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 14 L C 2.549 179.219 176.870 -0.335 0.000 1.073 14 L CA 2.158 56.751 54.840 -0.411 0.000 0.748 14 L CB -1.157 40.748 42.059 -0.257 0.000 0.891 14 L HN 0.145 nan 8.230 nan 0.000 0.431 15 E N -0.532 119.525 120.200 -0.239 0.000 2.204 15 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 15 E C 1.937 178.474 176.600 -0.106 0.000 0.990 15 E CA 1.029 57.328 56.400 -0.169 0.000 0.821 15 E CB 0.001 29.605 29.700 -0.160 0.000 0.750 15 E HN 0.603 nan 8.360 nan 0.000 0.477 16 H N -0.747 118.193 119.070 -0.217 0.000 2.495 16 H HA 0.043 4.599 4.556 -0.000 0.000 0.287 16 H C 1.469 176.635 175.328 -0.270 0.000 1.033 16 H CA 0.491 56.419 56.048 -0.201 0.000 1.307 16 H CB 0.368 30.026 29.762 -0.173 0.000 1.401 16 H HN 0.193 nan 8.280 nan 0.000 0.555 17 L N -0.405 120.654 121.223 -0.273 0.000 2.607 17 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 17 L C 0.423 177.153 176.870 -0.233 0.000 1.123 17 L CA -0.095 54.545 54.840 -0.333 0.000 0.890 17 L CB 0.454 42.157 42.059 -0.594 0.000 1.103 17 L HN 0.049 nan 8.230 nan 0.000 0.468 18 S N 0.815 116.409 115.700 -0.177 0.000 3.749 18 S HA -0.140 4.330 4.470 -0.000 0.000 0.348 18 S C 0.444 174.949 174.600 -0.159 0.000 1.045 18 S CA 0.374 58.494 58.200 -0.132 0.000 1.051 18 S CB -1.529 61.611 63.200 -0.099 0.000 0.898 18 S HN 0.377 nan 8.310 nan 0.000 0.472 19 L N -0.388 120.724 121.223 -0.184 0.000 3.209 19 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 19 L C 1.640 178.476 176.870 -0.057 0.000 1.301 19 L CA -0.473 54.300 54.840 -0.111 0.000 1.004 19 L CB 0.173 42.119 42.059 -0.189 0.000 1.402 19 L HN 0.520 nan 8.230 nan 0.000 0.577 20 C N 0.219 119.457 119.300 -0.103 0.000 2.403 20 C HA -0.185 4.275 4.460 -0.000 0.000 0.282 20 C C 2.362 177.297 174.990 -0.092 0.000 1.297 20 C CA 1.319 60.283 59.018 -0.090 0.000 1.785 20 C CB -0.997 26.693 27.740 -0.083 0.000 1.963 20 C HN 0.756 nan 8.230 nan 0.000 0.507 21 E N -0.391 119.711 120.200 -0.163 0.000 2.510 21 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 21 E C 0.903 177.281 176.600 -0.370 0.000 1.072 21 E CA 1.283 57.517 56.400 -0.277 0.000 0.883 21 E CB -0.381 29.084 29.700 -0.391 0.000 0.818 21 E HN 0.818 nan 8.360 nan 0.000 0.548 22 Y N 0.469 120.736 120.300 -0.056 0.000 2.430 22 Y HA 0.280 4.830 4.550 -0.000 0.000 0.248 22 Y C 1.687 177.613 175.900 0.045 0.000 1.108 22 Y CA -0.505 57.596 58.100 0.001 0.000 1.264 22 Y CB 0.573 38.960 38.460 -0.123 0.000 1.172 22 Y HN -0.136 nan 8.280 nan 0.000 0.520 23 K N 0.745 121.205 120.400 0.100 0.000 2.173 23 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 23 K C 0.713 177.424 176.600 0.184 0.000 1.046 23 K CA 2.087 58.439 56.287 0.107 0.000 0.929 23 K CB -0.193 32.324 32.500 0.029 0.000 0.720 23 K HN 0.392 nan 8.250 nan 0.000 0.453 24 D N 0.802 121.297 120.400 0.160 0.000 2.119 24 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 24 D C 1.862 178.306 176.300 0.239 0.000 0.987 24 D CA 1.829 55.924 54.000 0.157 0.000 0.858 24 D CB -0.309 40.558 40.800 0.112 0.000 1.008 24 D HN 0.196 nan 8.370 nan 0.000 0.450 25 I N -0.926 119.825 120.570 0.301 0.000 2.145 25 I HA -0.305 3.865 4.170 -0.000 0.000 0.244 25 I C 1.962 178.328 176.117 0.414 0.000 1.075 25 I CA 1.459 62.989 61.300 0.382 0.000 1.332 25 I CB -0.885 37.315 38.000 0.333 0.000 1.033 25 I HN -0.081 nan 8.210 nan 0.000 0.410 26 F N 1.794 121.863 119.950 0.198 0.000 2.307 26 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 26 F C 2.568 178.467 175.800 0.165 0.000 1.076 26 F CA 1.816 59.917 58.000 0.169 0.000 1.383 26 F CB -0.832 38.269 39.000 0.167 0.000 1.055 26 F HN 0.115 nan 8.300 nan 0.000 0.526 27 T N -1.241 113.497 114.554 0.307 0.000 2.953 27 T HA -0.011 4.339 4.350 -0.000 0.000 0.247 27 T C 2.054 176.837 174.700 0.138 0.000 1.029 27 T CA 0.504 62.718 62.100 0.190 0.000 1.144 27 T CB 0.050 69.005 68.868 0.144 0.000 0.870 27 T HN 0.080 nan 8.240 nan 0.000 0.446 28 R N 0.818 121.402 120.500 0.140 0.000 2.097 28 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 28 R C 1.823 178.104 176.300 -0.032 0.000 1.135 28 R CA 1.704 57.821 56.100 0.029 0.000 0.934 28 R CB -0.593 29.701 30.300 -0.009 0.000 0.846 28 R HN 0.480 nan 8.270 nan 0.000 0.431 29 H N 0.754 119.829 119.070 0.008 0.000 2.571 29 H HA -0.025 4.531 4.556 -0.000 0.000 0.283 29 H C -0.139 175.176 175.328 -0.020 0.000 1.075 29 H CA 0.615 56.647 56.048 -0.027 0.000 1.191 29 H CB -0.676 29.035 29.762 -0.085 0.000 1.309 29 H HN 0.195 nan 8.280 nan 0.000 0.628 30 D N 0.542 120.993 120.400 0.085 0.000 2.692 30 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 30 D C -0.532 175.814 176.300 0.077 0.000 1.172 30 D CA 0.138 54.179 54.000 0.069 0.000 0.636 30 D CB -1.127 39.695 40.800 0.036 0.000 1.028 30 D HN 0.342 nan 8.370 nan 0.000 0.419 31 I N 1.997 122.624 120.570 0.096 0.000 2.455 31 I HA -0.002 4.168 4.170 -0.000 0.000 0.303 31 I C 1.469 177.667 176.117 0.135 0.000 1.180 31 I CA 0.146 61.494 61.300 0.079 0.000 1.469 31 I CB -0.598 37.432 38.000 0.050 0.000 1.480 31 I HN -0.009 nan 8.210 nan 0.000 0.669 32 R N 3.163 123.726 120.500 0.105 0.000 2.738 32 R HA 0.182 4.522 4.340 -0.000 0.000 0.275 32 R C 1.571 177.965 176.300 0.157 0.000 1.121 32 R CA 0.343 56.523 56.100 0.132 0.000 1.207 32 R CB 0.047 30.405 30.300 0.098 0.000 1.141 32 R HN 0.620 nan 8.270 nan 0.000 0.571 33 G N 0.457 109.382 108.800 0.209 0.000 2.628 33 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 33 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 33 G C 1.472 176.373 174.900 0.002 0.000 1.240 33 G CA 1.923 47.117 45.100 0.157 0.000 0.792 33 G HN 0.658 nan 8.290 nan 0.000 0.593 34 S N 1.008 116.725 115.700 0.028 0.000 2.372 34 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 34 S C 2.517 177.135 174.600 0.030 0.000 1.044 34 S CA 2.112 60.293 58.200 -0.031 0.000 1.050 34 S CB -1.381 61.794 63.200 -0.041 0.000 0.901 34 S HN 0.801 nan 8.310 nan 0.000 0.447 35 G N 2.324 111.131 108.800 0.013 0.000 2.556 35 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 35 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 35 G C 1.452 176.386 174.900 0.057 0.000 1.156 35 G CA 1.259 46.366 45.100 0.013 0.000 0.766 35 G HN 0.521 nan 8.290 nan 0.000 0.583 36 L N -0.329 120.907 121.223 0.023 0.000 1.978 36 L HA -0.181 4.159 4.340 -0.000 0.000 0.218 36 L C 2.807 179.648 176.870 -0.048 0.000 1.075 36 L CA 1.019 55.845 54.840 -0.023 0.000 0.767 36 L CB -0.624 41.335 42.059 -0.167 0.000 0.890 36 L HN 0.172 nan 8.230 nan 0.000 0.434 37 L N -0.924 120.250 121.223 -0.082 0.000 2.456 37 L HA -0.240 4.100 4.340 -0.000 0.000 0.225 37 L C 1.428 178.091 176.870 -0.344 0.000 1.142 37 L CA 1.663 56.382 54.840 -0.202 0.000 0.796 37 L CB -1.044 40.867 42.059 -0.246 0.000 0.920 37 L HN 0.365 nan 8.230 nan 0.000 0.446 38 H N -3.102 115.912 119.070 -0.093 0.000 3.078 38 H HA 0.349 4.905 4.556 -0.000 0.000 0.263 38 H C 0.252 175.550 175.328 -0.050 0.000 1.177 38 H CA -0.875 55.132 56.048 -0.068 0.000 1.128 38 H CB -0.002 29.719 29.762 -0.068 0.000 1.623 38 H HN 0.033 nan 8.280 nan 0.000 0.592 39 L N 1.782 123.038 121.223 0.056 0.000 2.525 39 L HA 0.029 4.369 4.340 -0.000 0.000 0.278 39 L C 0.237 177.120 176.870 0.021 0.000 1.218 39 L CA 0.920 55.776 54.840 0.027 0.000 0.878 39 L CB 0.501 42.580 42.059 0.033 0.000 1.127 39 L HN 0.336 nan 8.230 nan 0.000 0.492 40 E N 1.694 121.902 120.200 0.013 0.000 2.277 40 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 40 E C 0.274 176.880 176.600 0.009 0.000 0.901 40 E CA -0.890 55.517 56.400 0.011 0.000 0.782 40 E CB 2.007 31.712 29.700 0.009 0.000 1.228 40 E HN 0.405 nan 8.360 nan 0.000 0.424 41 R N 1.628 122.135 120.500 0.012 0.000 2.196 41 R HA -0.306 4.034 4.340 -0.000 0.000 0.259 41 R C 1.686 177.990 176.300 0.006 0.000 1.154 41 R CA 2.099 58.207 56.100 0.013 0.000 0.976 41 R CB -0.011 30.296 30.300 0.012 0.000 0.888 41 R HN 0.485 nan 8.270 nan 0.000 0.453 42 R N -0.067 120.434 120.500 0.002 0.000 2.066 42 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 42 R C 1.994 178.283 176.300 -0.017 0.000 1.131 42 R CA 1.605 57.703 56.100 -0.004 0.000 0.955 42 R CB -0.352 29.947 30.300 -0.003 0.000 0.851 42 R HN 0.411 nan 8.270 nan 0.000 0.432 43 D N 1.103 121.487 120.400 -0.026 0.000 2.116 43 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 43 D C 2.041 178.287 176.300 -0.089 0.000 0.998 43 D CA 1.238 55.202 54.000 -0.060 0.000 0.836 43 D CB -0.267 40.497 40.800 -0.059 0.000 0.951 43 D HN 0.229 nan 8.370 nan 0.000 0.449 44 L N 0.498 121.694 121.223 -0.045 0.000 2.046 44 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 44 L C 2.467 179.329 176.870 -0.013 0.000 1.077 44 L CA 1.097 55.923 54.840 -0.024 0.000 0.747 44 L CB -0.379 41.695 42.059 0.025 0.000 0.896 44 L HN -0.031 nan 8.230 nan 0.000 0.432 45 K N -0.091 120.307 120.400 -0.004 0.000 2.097 45 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 45 K C 1.668 178.268 176.600 0.000 0.000 1.049 45 K CA 1.318 57.612 56.287 0.011 0.000 0.933 45 K CB -0.104 32.403 32.500 0.012 0.000 0.717 45 K HN 0.314 nan 8.250 nan 0.000 0.442 46 D N 0.817 121.200 120.400 -0.029 0.000 2.183 46 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 46 D C 1.650 177.889 176.300 -0.103 0.000 0.969 46 D CA 0.711 54.688 54.000 -0.038 0.000 0.842 46 D CB 0.141 40.917 40.800 -0.040 0.000 0.957 46 D HN 0.132 nan 8.370 nan 0.000 0.484 47 L N -0.304 120.814 121.223 -0.175 0.000 2.610 47 L HA 0.041 4.381 4.340 -0.000 0.000 0.232 47 L C 1.554 178.389 176.870 -0.058 0.000 1.149 47 L CA 0.623 55.277 54.840 -0.311 0.000 0.872 47 L CB 0.036 41.856 42.059 -0.399 0.000 0.992 47 L HN 0.183 nan 8.230 nan 0.000 0.447 48 G N -0.871 107.951 108.800 0.037 0.000 2.279 48 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 48 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 48 G C 0.368 175.405 174.900 0.228 0.000 1.015 48 G CA 0.059 45.248 45.100 0.148 0.000 0.621 48 G HN 0.060 nan 8.290 nan 0.000 0.506 49 V N 2.301 122.337 119.914 0.203 0.000 2.673 49 V HA 0.425 4.545 4.120 -0.000 0.000 0.303 49 V C 1.605 177.782 176.094 0.138 0.000 1.046 49 V CA 1.782 64.185 62.300 0.172 0.000 1.126 49 V CB 1.147 32.925 31.823 -0.076 0.000 0.934 49 V HN 1.006 nan 8.190 nan 0.000 0.487 50 T N 0.496 115.147 114.554 0.160 0.000 3.098 50 T HA 0.166 4.516 4.350 -0.000 0.000 0.256 50 T C 0.610 175.334 174.700 0.041 0.000 0.921 50 T CA -0.383 61.769 62.100 0.087 0.000 0.916 50 T CB -0.043 68.873 68.868 0.080 0.000 1.246 50 T HN 0.354 nan 8.240 nan 0.000 0.511 51 K N 2.543 122.957 120.400 0.023 0.000 2.351 51 K HA 0.375 4.695 4.320 -0.000 0.000 0.287 51 K C 1.242 177.794 176.600 -0.080 0.000 1.068 51 K CA -0.197 56.016 56.287 -0.124 0.000 0.998 51 K CB 0.469 32.704 32.500 -0.441 0.000 0.968 51 K HN 0.053 nan 8.250 nan 0.000 0.464 52 V N 3.646 123.536 119.914 -0.039 0.000 2.242 52 V HA -0.359 3.761 4.120 -0.000 0.000 0.257 52 V C 2.170 178.273 176.094 0.016 0.000 1.073 52 V CA 2.424 64.721 62.300 -0.004 0.000 1.058 52 V CB -0.894 30.925 31.823 -0.007 0.000 0.664 52 V HN 1.087 nan 8.190 nan 0.000 0.451 53 G N -2.234 106.559 108.800 -0.011 0.000 2.568 53 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 53 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 53 G C 1.176 176.190 174.900 0.191 0.000 1.104 53 G CA 1.289 46.419 45.100 0.050 0.000 0.738 53 G HN 0.750 nan 8.290 nan 0.000 0.574 54 H N -1.300 117.772 119.070 0.003 0.000 2.406 54 H HA 0.215 4.771 4.556 0.000 0.000 0.304 54 H C 2.696 177.983 175.328 -0.069 0.000 1.042 54 H CA 0.171 56.200 56.048 -0.032 0.000 1.360 54 H CB 0.150 29.911 29.762 -0.001 0.000 1.448 54 H HN 0.248 nan 8.280 nan 0.000 0.553 55 M N 0.960 120.618 119.600 0.096 0.000 2.080 55 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 55 M C 2.096 178.430 176.300 0.057 0.000 1.068 55 M CA 1.440 56.769 55.300 0.048 0.000 1.109 55 M CB -0.102 32.523 32.600 0.043 0.000 1.342 55 M HN 0.110 nan 8.290 nan 0.000 0.405 56 K N 0.121 120.556 120.400 0.058 0.000 2.009 56 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 56 K C 1.912 178.545 176.600 0.055 0.000 1.049 56 K CA 1.499 57.817 56.287 0.052 0.000 0.929 56 K CB -0.759 31.767 32.500 0.044 0.000 0.714 56 K HN 0.380 nan 8.250 nan 0.000 0.440 57 R N 0.857 121.386 120.500 0.049 0.000 2.105 57 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 57 R C 2.374 178.677 176.300 0.005 0.000 1.135 57 R CA 1.279 57.385 56.100 0.011 0.000 0.967 57 R CB -0.203 30.082 30.300 -0.026 0.000 0.861 57 R HN 0.143 nan 8.270 nan 0.000 0.442 58 I N 0.647 121.231 120.570 0.023 0.000 2.193 58 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 58 I C 2.275 178.564 176.117 0.287 0.000 1.084 58 I CA 1.052 62.442 61.300 0.150 0.000 1.365 58 I CB -0.315 37.770 38.000 0.142 0.000 1.064 58 I HN 0.191 nan 8.210 nan 0.000 0.410 59 L N 0.151 121.473 121.223 0.165 0.000 2.043 59 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 59 L C 2.667 179.609 176.870 0.119 0.000 1.075 59 L CA 1.407 56.322 54.840 0.125 0.000 0.752 59 L CB -0.784 41.319 42.059 0.073 0.000 0.891 59 L HN 0.434 nan 8.230 nan 0.000 0.432 60 C N -0.179 119.188 119.300 0.111 0.000 2.464 60 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 60 C C 2.841 177.925 174.990 0.157 0.000 1.375 60 C CA 0.451 59.527 59.018 0.096 0.000 1.761 60 C CB -1.447 26.333 27.740 0.066 0.000 1.944 60 C HN 0.694 nan 8.230 nan 0.000 0.509 61 G N 0.771 109.727 108.800 0.261 0.000 2.470 61 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.220 61 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.220 61 G C 1.368 176.566 174.900 0.496 0.000 1.121 61 G CA 0.660 46.050 45.100 0.482 0.000 0.766 61 G HN 0.416 nan 8.290 nan 0.000 0.553 62 I N 0.407 121.140 120.570 0.271 0.000 2.277 62 I HA 0.010 4.180 4.170 -0.000 0.000 0.243 62 I C 2.533 178.641 176.117 -0.015 0.000 1.094 62 I CA 0.977 62.291 61.300 0.022 0.000 1.393 62 I CB -0.866 37.117 38.000 -0.028 0.000 1.078 62 I HN 0.162 nan 8.210 nan 0.000 0.417 63 K N 0.698 121.108 120.400 0.016 0.000 2.097 63 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 63 K C 1.661 178.266 176.600 0.007 0.000 1.049 63 K CA 0.975 57.257 56.287 -0.009 0.000 0.933 63 K CB -0.111 32.390 32.500 0.003 0.000 0.717 63 K HN 0.251 nan 8.250 nan 0.000 0.442 64 E N 0.819 121.051 120.200 0.053 0.000 2.438 64 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 64 E C 1.036 177.682 176.600 0.077 0.000 1.110 64 E CA 0.063 56.504 56.400 0.068 0.000 0.893 64 E CB 0.179 29.939 29.700 0.100 0.000 0.990 64 E HN 0.271 nan 8.360 nan 0.000 0.490 65 L N -1.053 120.182 121.223 0.021 0.000 2.638 65 L HA 0.001 4.341 4.340 -0.000 0.000 0.195 65 L C 2.424 179.236 176.870 -0.097 0.000 1.065 65 L CA 0.669 55.486 54.840 -0.040 0.000 0.859 65 L CB -0.340 41.625 42.059 -0.157 0.000 1.269 65 L HN 0.118 nan 8.230 nan 0.000 0.484 66 S N 0.507 116.135 115.700 -0.119 0.000 2.343 66 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 66 S C 1.964 176.519 174.600 -0.074 0.000 1.033 66 S CA 0.857 58.983 58.200 -0.123 0.000 1.014 66 S CB -0.511 62.609 63.200 -0.133 0.000 0.915 66 S HN 0.253 nan 8.310 nan 0.000 0.435 67 R N 2.022 122.491 120.500 -0.051 0.000 2.127 67 R HA 0.144 4.484 4.340 -0.000 0.000 0.228 67 R C 1.443 177.733 176.300 -0.017 0.000 1.125 67 R CA 1.223 57.306 56.100 -0.029 0.000 0.904 67 R CB -1.354 28.937 30.300 -0.016 0.000 0.831 67 R HN 0.775 nan 8.270 nan 0.000 0.431 68 S N 0.000 115.699 115.700 -0.002 0.000 0.000 68 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 68 S CA 0.000 58.207 58.200 0.012 0.000 0.000 68 S CB 0.000 63.203 63.200 0.005 0.000 0.000 68 S HN 0.000 nan 8.310 nan 0.000 0.000