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_C DATA FIRST_RESID -1 DATA SEQUENCE TRPVHLWGTE EVAAWLEHLS LCEYKDIFTR HDIRGSGLLH LERRDLKDLG DATA SEQUENCE VTKVGHMKRI LCGIKELSRS 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 T HA 0.000 nan 4.350 nan 0.000 0.000 -1 T C 0.000 174.834 174.700 0.223 0.000 0.000 -1 T CA 0.000 62.196 62.100 0.160 0.000 0.000 -1 T CB 0.000 68.962 68.868 0.157 0.000 0.000 0 R N 3.366 124.114 120.500 0.413 0.000 2.734 0 R HA 0.651 4.990 4.340 -0.001 0.000 0.271 0 R C -3.047 173.443 176.300 0.316 0.000 1.021 0 R CA -1.965 54.351 56.100 0.360 0.000 0.893 0 R CB 1.225 31.711 30.300 0.309 0.000 1.244 0 R HN 0.354 nan 8.270 nan 0.000 0.464 1 P HA -0.094 nan 4.420 nan 0.000 0.253 1 P C 0.648 177.809 177.300 -0.231 0.000 1.170 1 P CA 0.419 63.498 63.100 -0.036 0.000 0.806 1 P CB 0.232 31.961 31.700 0.050 0.000 0.775 2 V N 3.009 122.421 119.914 -0.836 0.000 2.527 2 V HA -0.318 3.802 4.120 -0.001 0.000 0.255 2 V C 2.073 177.888 176.094 -0.465 0.000 1.081 2 V CA 1.861 63.197 62.300 -1.607 0.000 1.092 2 V CB -1.418 29.346 31.823 -1.764 0.000 0.673 2 V HN 0.755 nan 8.190 nan 0.000 0.470 3 H N 0.198 119.065 119.070 -0.340 0.000 2.518 3 H HA -0.121 4.434 4.556 -0.001 0.000 0.292 3 H C 1.763 177.055 175.328 -0.060 0.000 1.068 3 H CA 1.675 57.631 56.048 -0.153 0.000 1.275 3 H CB 0.400 30.094 29.762 -0.113 0.000 1.375 3 H HN 0.585 nan 8.280 nan 0.000 0.563 4 L N -3.744 117.457 121.223 -0.036 0.000 3.086 4 L HA 0.295 4.634 4.340 -0.001 0.000 0.274 4 L C -0.484 176.489 176.870 0.172 0.000 1.184 4 L CA -0.567 54.281 54.840 0.014 0.000 1.002 4 L CB -0.235 41.856 42.059 0.053 0.000 1.383 4 L HN -0.108 nan 8.230 nan 0.000 0.582 5 W N 3.487 124.775 121.300 -0.020 0.000 2.611 5 W HA 0.392 5.052 4.660 0.000 0.000 0.346 5 W C 1.363 177.879 176.519 -0.005 0.000 1.365 5 W CA 0.286 57.626 57.345 -0.008 0.000 1.313 5 W CB -0.456 28.994 29.460 -0.017 0.000 1.351 5 W HN 0.302 nan 8.180 nan 0.000 0.576 6 G N 2.111 111.012 108.800 0.169 0.000 2.699 6 G HA2 0.035 3.994 3.960 -0.001 0.000 0.246 6 G HA3 0.035 3.994 3.960 -0.001 0.000 0.246 6 G C 1.014 175.967 174.900 0.088 0.000 1.219 6 G CA 0.130 45.283 45.100 0.089 0.000 0.866 6 G HN 0.492 nan 8.290 nan 0.000 0.572 7 T N -1.005 113.593 114.554 0.073 0.000 2.803 7 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 7 T C 2.117 176.850 174.700 0.055 0.000 1.052 7 T CA 2.158 64.312 62.100 0.089 0.000 1.136 7 T CB -0.169 68.745 68.868 0.077 0.000 0.864 7 T HN 0.459 nan 8.240 nan 0.000 0.467 8 E N 0.292 120.494 120.200 0.002 0.000 2.285 8 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 8 E C 2.138 178.649 176.600 -0.147 0.000 0.997 8 E CA 0.557 56.929 56.400 -0.048 0.000 0.845 8 E CB -0.102 29.570 29.700 -0.047 0.000 0.782 8 E HN 0.505 nan 8.360 nan 0.000 0.491 9 E N -0.679 119.397 120.200 -0.207 0.000 2.072 9 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 9 E C 2.009 178.158 176.600 -0.752 0.000 0.985 9 E CA 0.793 56.853 56.400 -0.566 0.000 0.801 9 E CB -0.198 29.099 29.700 -0.671 0.000 0.750 9 E HN 0.066 nan 8.360 nan 0.000 0.452 10 V N 1.199 120.975 119.914 -0.230 0.000 2.287 10 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 10 V C 2.277 178.400 176.094 0.048 0.000 1.053 10 V CA 1.814 64.162 62.300 0.080 0.000 1.027 10 V CB -1.091 30.926 31.823 0.323 0.000 0.646 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 A N 0.346 123.160 122.820 -0.011 0.000 1.896 11 A HA -0.322 3.997 4.320 -0.001 0.000 0.220 11 A C 2.467 179.961 177.584 -0.150 0.000 1.206 11 A CA 3.101 55.111 52.037 -0.045 0.000 0.647 11 A CB -1.170 17.801 19.000 -0.048 0.000 0.828 11 A HN 0.667 nan 8.150 nan 0.000 0.455 12 A N -1.640 121.018 122.820 -0.270 0.000 1.859 12 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 12 A C 1.939 179.206 177.584 -0.528 0.000 1.198 12 A CA 2.039 53.807 52.037 -0.449 0.000 0.629 12 A CB -1.332 17.342 19.000 -0.543 0.000 0.830 12 A HN 1.009 nan 8.150 nan 0.000 0.446 13 W N 0.619 121.581 121.300 -0.564 0.000 2.280 13 W HA -0.312 4.348 4.660 -0.001 0.000 0.332 13 W C 1.949 178.404 176.519 -0.107 0.000 1.300 13 W CA 2.554 59.767 57.345 -0.220 0.000 1.274 13 W CB -0.784 28.684 29.460 0.013 0.000 1.141 13 W HN 0.302 nan 8.180 nan 0.000 0.474 14 L N -0.144 120.930 121.223 -0.249 0.000 2.042 14 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 14 L C 2.545 179.198 176.870 -0.363 0.000 1.076 14 L CA 2.149 56.701 54.840 -0.479 0.000 0.749 14 L CB -1.120 40.748 42.059 -0.318 0.000 0.893 14 L HN 0.149 nan 8.230 nan 0.000 0.432 15 E N -0.505 119.540 120.200 -0.259 0.000 2.204 15 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 15 E C 1.942 178.478 176.600 -0.107 0.000 0.990 15 E CA 1.025 57.319 56.400 -0.178 0.000 0.821 15 E CB -0.002 29.598 29.700 -0.168 0.000 0.750 15 E HN 0.599 nan 8.360 nan 0.000 0.477 16 H N -0.753 118.183 119.070 -0.224 0.000 2.524 16 H HA 0.039 4.593 4.556 -0.002 0.000 0.282 16 H C 1.374 176.545 175.328 -0.261 0.000 1.016 16 H CA 0.464 56.393 56.048 -0.199 0.000 1.270 16 H CB 0.362 30.025 29.762 -0.166 0.000 1.394 16 H HN 0.195 nan 8.280 nan 0.000 0.568 17 L N -0.432 120.634 121.223 -0.261 0.000 2.640 17 L HA 0.130 4.469 4.340 -0.001 0.000 0.230 17 L C 0.417 177.149 176.870 -0.230 0.000 1.123 17 L CA -0.134 54.516 54.840 -0.316 0.000 0.900 17 L CB 0.489 42.206 42.059 -0.571 0.000 1.146 17 L HN 0.029 nan 8.230 nan 0.000 0.484 18 S N 0.961 116.555 115.700 -0.176 0.000 3.749 18 S HA -0.141 4.328 4.470 -0.001 0.000 0.348 18 S C 0.437 174.938 174.600 -0.166 0.000 1.045 18 S CA 0.405 58.523 58.200 -0.137 0.000 1.051 18 S CB -1.468 61.670 63.200 -0.104 0.000 0.898 18 S HN 0.385 nan 8.310 nan 0.000 0.472 19 L N -0.450 120.660 121.223 -0.189 0.000 3.255 19 L HA 0.208 4.547 4.340 -0.001 0.000 0.293 19 L C 1.596 178.433 176.870 -0.056 0.000 1.302 19 L CA -0.486 54.288 54.840 -0.111 0.000 0.977 19 L CB 0.196 42.136 42.059 -0.199 0.000 1.390 19 L HN 0.515 nan 8.230 nan 0.000 0.588 20 C N 0.161 119.398 119.300 -0.105 0.000 2.411 20 C HA -0.175 4.285 4.460 -0.001 0.000 0.279 20 C C 2.346 177.281 174.990 -0.091 0.000 1.288 20 C CA 1.249 60.211 59.018 -0.093 0.000 1.764 20 C CB -0.956 26.732 27.740 -0.087 0.000 1.974 20 C HN 0.756 nan 8.230 nan 0.000 0.498 21 E N -0.334 119.770 120.200 -0.161 0.000 2.510 21 E HA -0.187 4.162 4.350 -0.001 0.000 0.202 21 E C 0.805 177.182 176.600 -0.371 0.000 1.072 21 E CA 1.287 57.520 56.400 -0.278 0.000 0.883 21 E CB -0.393 29.071 29.700 -0.393 0.000 0.818 21 E HN 0.823 nan 8.360 nan 0.000 0.548 22 Y N 0.304 120.576 120.300 -0.046 0.000 2.453 22 Y HA 0.293 4.843 4.550 -0.001 0.000 0.247 22 Y C 1.612 177.547 175.900 0.058 0.000 1.124 22 Y CA -0.561 57.552 58.100 0.021 0.000 1.243 22 Y CB 0.623 39.037 38.460 -0.078 0.000 1.213 22 Y HN -0.126 nan 8.280 nan 0.000 0.523 23 K N 0.676 121.138 120.400 0.104 0.000 2.211 23 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 23 K C 0.673 177.381 176.600 0.181 0.000 1.047 23 K CA 1.989 58.339 56.287 0.105 0.000 0.935 23 K CB -0.143 32.370 32.500 0.022 0.000 0.728 23 K HN 0.380 nan 8.250 nan 0.000 0.452 24 D N 0.999 121.494 120.400 0.157 0.000 2.119 24 D HA -0.188 4.451 4.640 -0.001 0.000 0.199 24 D C 1.873 178.311 176.300 0.230 0.000 0.987 24 D CA 1.813 55.905 54.000 0.153 0.000 0.858 24 D CB -0.297 40.568 40.800 0.108 0.000 1.008 24 D HN 0.186 nan 8.370 nan 0.000 0.450 25 I N -0.958 119.787 120.570 0.291 0.000 2.113 25 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 25 I C 1.965 178.316 176.117 0.390 0.000 1.064 25 I CA 1.448 62.966 61.300 0.362 0.000 1.320 25 I CB -0.916 37.270 38.000 0.309 0.000 1.028 25 I HN -0.085 nan 8.210 nan 0.000 0.406 26 F N 1.885 121.950 119.950 0.192 0.000 2.287 26 F HA -0.177 4.350 4.527 -0.001 0.000 0.301 26 F C 2.591 178.489 175.800 0.162 0.000 1.069 26 F CA 1.903 60.002 58.000 0.165 0.000 1.372 26 F CB -0.845 38.255 39.000 0.165 0.000 1.056 26 F HN 0.121 nan 8.300 nan 0.000 0.523 27 T N -1.232 113.507 114.554 0.307 0.000 2.901 27 T HA -0.018 4.331 4.350 -0.001 0.000 0.252 27 T C 2.051 176.833 174.700 0.137 0.000 1.035 27 T CA 0.548 62.761 62.100 0.189 0.000 1.142 27 T CB 0.033 68.986 68.868 0.141 0.000 0.869 27 T HN 0.086 nan 8.240 nan 0.000 0.442 28 R N 0.787 121.372 120.500 0.141 0.000 2.097 28 R HA -0.115 4.224 4.340 -0.001 0.000 0.236 28 R C 1.875 178.159 176.300 -0.027 0.000 1.135 28 R CA 1.733 57.853 56.100 0.033 0.000 0.934 28 R CB -0.602 29.698 30.300 -0.001 0.000 0.846 28 R HN 0.480 nan 8.270 nan 0.000 0.431 29 H N 0.725 119.796 119.070 0.002 0.000 2.571 29 H HA -0.034 4.521 4.556 -0.002 0.000 0.283 29 H C -0.117 175.197 175.328 -0.024 0.000 1.075 29 H CA 0.694 56.723 56.048 -0.032 0.000 1.191 29 H CB -0.687 29.020 29.762 -0.091 0.000 1.309 29 H HN 0.205 nan 8.280 nan 0.000 0.628 30 D N 0.454 120.902 120.400 0.080 0.000 2.692 30 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 30 D C -0.541 175.801 176.300 0.070 0.000 1.172 30 D CA 0.128 54.165 54.000 0.062 0.000 0.636 30 D CB -1.141 39.675 40.800 0.027 0.000 1.028 30 D HN 0.330 nan 8.370 nan 0.000 0.419 31 I N 1.941 122.568 120.570 0.096 0.000 2.455 31 I HA -0.012 4.157 4.170 -0.001 0.000 0.303 31 I C 1.490 177.687 176.117 0.132 0.000 1.180 31 I CA 0.188 61.540 61.300 0.087 0.000 1.469 31 I CB -0.665 37.386 38.000 0.086 0.000 1.480 31 I HN 0.006 nan 8.210 nan 0.000 0.669 32 R N 3.131 123.683 120.500 0.087 0.000 2.822 32 R HA 0.168 4.508 4.340 -0.001 0.000 0.277 32 R C 1.575 177.948 176.300 0.122 0.000 1.102 32 R CA 0.383 56.540 56.100 0.095 0.000 1.207 32 R CB 0.027 30.348 30.300 0.034 0.000 1.139 32 R HN 0.612 nan 8.270 nan 0.000 0.557 33 G N 0.373 109.262 108.800 0.148 0.000 2.628 33 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.217 33 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.217 33 G C 1.476 176.367 174.900 -0.015 0.000 1.240 33 G CA 1.813 46.980 45.100 0.111 0.000 0.792 33 G HN 0.654 nan 8.290 nan 0.000 0.593 34 S N 1.050 116.733 115.700 -0.028 0.000 2.372 34 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 34 S C 2.515 177.179 174.600 0.106 0.000 1.044 34 S CA 2.092 60.319 58.200 0.046 0.000 1.050 34 S CB -1.387 61.796 63.200 -0.028 0.000 0.901 34 S HN 0.779 nan 8.310 nan 0.000 0.447 35 G N 2.456 111.278 108.800 0.037 0.000 2.574 35 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 35 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 35 G C 1.444 176.404 174.900 0.099 0.000 1.173 35 G CA 1.317 46.443 45.100 0.044 0.000 0.772 35 G HN 0.518 nan 8.290 nan 0.000 0.585 36 L N -0.322 120.939 121.223 0.063 0.000 1.991 36 L HA -0.201 4.138 4.340 -0.001 0.000 0.221 36 L C 2.848 179.712 176.870 -0.009 0.000 1.079 36 L CA 1.166 56.017 54.840 0.018 0.000 0.778 36 L CB -0.656 41.326 42.059 -0.127 0.000 0.893 36 L HN 0.179 nan 8.230 nan 0.000 0.437 37 L N -0.953 120.251 121.223 -0.032 0.000 2.468 37 L HA -0.248 4.091 4.340 -0.001 0.000 0.225 37 L C 1.538 178.214 176.870 -0.322 0.000 1.139 37 L CA 1.703 56.448 54.840 -0.158 0.000 0.792 37 L CB -1.050 40.920 42.059 -0.148 0.000 0.916 37 L HN 0.375 nan 8.230 nan 0.000 0.446 38 H N -3.106 115.940 119.070 -0.040 0.000 3.078 38 H HA 0.352 4.907 4.556 -0.001 0.000 0.263 38 H C 0.287 175.604 175.328 -0.018 0.000 1.177 38 H CA -0.868 55.165 56.048 -0.025 0.000 1.128 38 H CB -0.005 29.744 29.762 -0.022 0.000 1.623 38 H HN 0.039 nan 8.280 nan 0.000 0.592 39 L N 1.742 123.014 121.223 0.081 0.000 2.514 39 L HA 0.024 4.363 4.340 -0.001 0.000 0.280 39 L C 0.286 177.179 176.870 0.038 0.000 1.223 39 L CA 0.917 55.784 54.840 0.046 0.000 0.864 39 L CB 0.502 42.592 42.059 0.052 0.000 1.118 39 L HN 0.341 nan 8.230 nan 0.000 0.494 40 E N 1.808 122.024 120.200 0.026 0.000 2.320 40 E HA 0.333 4.682 4.350 -0.001 0.000 0.264 40 E C 0.259 176.869 176.600 0.017 0.000 0.923 40 E CA -0.951 55.462 56.400 0.022 0.000 0.796 40 E CB 1.780 31.492 29.700 0.020 0.000 1.262 40 E HN 0.371 nan 8.360 nan 0.000 0.428 41 R N 0.736 121.247 120.500 0.018 0.000 2.189 41 R HA -0.299 4.041 4.340 -0.001 0.000 0.252 41 R C 2.029 178.335 176.300 0.010 0.000 1.134 41 R CA 2.128 58.238 56.100 0.017 0.000 0.954 41 R CB -0.141 30.168 30.300 0.015 0.000 0.890 41 R HN 0.453 nan 8.270 nan 0.000 0.443 42 R N -0.080 120.424 120.500 0.005 0.000 2.073 42 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 42 R C 1.906 178.197 176.300 -0.015 0.000 1.134 42 R CA 1.643 57.743 56.100 -0.001 0.000 0.952 42 R CB -0.361 29.940 30.300 0.001 0.000 0.850 42 R HN 0.360 nan 8.270 nan 0.000 0.433 43 D N 1.047 121.434 120.400 -0.022 0.000 2.116 43 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 43 D C 2.043 178.289 176.300 -0.090 0.000 0.998 43 D CA 1.228 55.193 54.000 -0.058 0.000 0.836 43 D CB -0.299 40.469 40.800 -0.053 0.000 0.951 43 D HN 0.231 nan 8.370 nan 0.000 0.449 44 L N 0.486 121.681 121.223 -0.046 0.000 2.046 44 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 44 L C 2.464 179.321 176.870 -0.021 0.000 1.077 44 L CA 1.136 55.958 54.840 -0.030 0.000 0.747 44 L CB -0.386 41.687 42.059 0.023 0.000 0.896 44 L HN -0.018 nan 8.230 nan 0.000 0.432 45 K N -0.128 120.268 120.400 -0.007 0.000 2.097 45 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 45 K C 1.668 178.266 176.600 -0.003 0.000 1.049 45 K CA 1.309 57.601 56.287 0.008 0.000 0.933 45 K CB -0.107 32.399 32.500 0.011 0.000 0.717 45 K HN 0.312 nan 8.250 nan 0.000 0.442 46 D N 0.805 121.186 120.400 -0.032 0.000 2.183 46 D HA -0.084 4.555 4.640 -0.001 0.000 0.203 46 D C 1.617 177.854 176.300 -0.105 0.000 0.969 46 D CA 0.731 54.708 54.000 -0.039 0.000 0.842 46 D CB 0.144 40.920 40.800 -0.039 0.000 0.957 46 D HN 0.135 nan 8.370 nan 0.000 0.484 47 L N -0.344 120.770 121.223 -0.183 0.000 2.610 47 L HA 0.055 4.394 4.340 -0.001 0.000 0.232 47 L C 1.565 178.390 176.870 -0.075 0.000 1.149 47 L CA 0.567 55.210 54.840 -0.329 0.000 0.872 47 L CB 0.044 41.837 42.059 -0.442 0.000 0.992 47 L HN 0.178 nan 8.230 nan 0.000 0.447 48 G N -0.853 107.964 108.800 0.028 0.000 2.279 48 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.223 48 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.223 48 G C 0.377 175.411 174.900 0.223 0.000 1.015 48 G CA 0.052 45.236 45.100 0.141 0.000 0.621 48 G HN 0.055 nan 8.290 nan 0.000 0.506 49 V N 2.366 122.401 119.914 0.202 0.000 2.694 49 V HA 0.415 4.534 4.120 -0.001 0.000 0.306 49 V C 1.619 177.796 176.094 0.137 0.000 1.054 49 V CA 1.814 64.219 62.300 0.175 0.000 1.161 49 V CB 1.129 32.915 31.823 -0.062 0.000 0.916 49 V HN 1.021 nan 8.190 nan 0.000 0.490 50 T N 0.533 115.183 114.554 0.159 0.000 3.168 50 T HA 0.170 4.519 4.350 -0.001 0.000 0.261 50 T C 0.519 175.239 174.700 0.032 0.000 0.931 50 T CA -0.444 61.706 62.100 0.082 0.000 0.949 50 T CB 0.025 68.939 68.868 0.076 0.000 1.229 50 T HN 0.432 nan 8.240 nan 0.000 0.504 51 K N 2.637 123.039 120.400 0.004 0.000 2.307 51 K HA 0.345 4.664 4.320 -0.001 0.000 0.285 51 K C 1.138 177.666 176.600 -0.120 0.000 1.073 51 K CA -0.231 55.962 56.287 -0.156 0.000 0.996 51 K CB 0.960 33.166 32.500 -0.489 0.000 0.994 51 K HN 0.013 nan 8.250 nan 0.000 0.452 52 V N 3.268 123.147 119.914 -0.058 0.000 2.242 52 V HA -0.357 3.762 4.120 -0.001 0.000 0.257 52 V C 2.326 178.419 176.094 -0.001 0.000 1.073 52 V CA 2.448 64.738 62.300 -0.017 0.000 1.058 52 V CB -0.904 30.911 31.823 -0.014 0.000 0.664 52 V HN 1.105 nan 8.190 nan 0.000 0.451 53 G N -2.081 106.699 108.800 -0.034 0.000 2.549 53 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.222 53 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.222 53 G C 1.191 176.196 174.900 0.175 0.000 1.100 53 G CA 1.382 46.502 45.100 0.034 0.000 0.739 53 G HN 0.749 nan 8.290 nan 0.000 0.577 54 H N -1.274 117.799 119.070 0.005 0.000 2.439 54 H HA 0.226 4.781 4.556 -0.001 0.000 0.299 54 H C 2.710 177.999 175.328 -0.065 0.000 1.033 54 H CA 0.260 56.289 56.048 -0.032 0.000 1.348 54 H CB 0.140 29.897 29.762 -0.009 0.000 1.449 54 H HN 0.266 nan 8.280 nan 0.000 0.544 55 M N 1.069 120.724 119.600 0.091 0.000 2.080 55 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 55 M C 2.062 178.399 176.300 0.062 0.000 1.068 55 M CA 1.696 57.028 55.300 0.052 0.000 1.109 55 M CB -0.144 32.481 32.600 0.042 0.000 1.342 55 M HN 0.165 nan 8.290 nan 0.000 0.405 56 K N -0.127 120.309 120.400 0.059 0.000 1.991 56 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 56 K C 2.090 178.727 176.600 0.062 0.000 1.049 56 K CA 1.616 57.936 56.287 0.055 0.000 0.932 56 K CB -0.449 32.079 32.500 0.046 0.000 0.717 56 K HN 0.264 nan 8.250 nan 0.000 0.441 57 R N 1.182 121.716 120.500 0.058 0.000 2.119 57 R HA -0.190 4.149 4.340 -0.001 0.000 0.246 57 R C 2.210 178.524 176.300 0.024 0.000 1.146 57 R CA 1.695 57.809 56.100 0.024 0.000 0.962 57 R CB -0.303 29.991 30.300 -0.009 0.000 0.863 57 R HN 0.211 nan 8.270 nan 0.000 0.442 58 I N 0.536 121.130 120.570 0.040 0.000 2.233 58 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 58 I C 2.285 178.577 176.117 0.291 0.000 1.093 58 I CA 0.980 62.379 61.300 0.165 0.000 1.380 58 I CB -0.274 37.821 38.000 0.158 0.000 1.067 58 I HN 0.200 nan 8.210 nan 0.000 0.413 59 L N 0.120 121.445 121.223 0.171 0.000 2.043 59 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 59 L C 2.654 179.599 176.870 0.125 0.000 1.075 59 L CA 1.394 56.313 54.840 0.132 0.000 0.752 59 L CB -0.767 41.340 42.059 0.080 0.000 0.891 59 L HN 0.427 nan 8.230 nan 0.000 0.432 60 C N -0.186 119.185 119.300 0.118 0.000 2.464 60 C HA 0.015 4.475 4.460 -0.001 0.000 0.278 60 C C 2.842 177.929 174.990 0.161 0.000 1.375 60 C CA 0.421 59.500 59.018 0.102 0.000 1.761 60 C CB -1.446 26.337 27.740 0.072 0.000 1.944 60 C HN 0.691 nan 8.230 nan 0.000 0.509 61 G N 0.588 109.546 108.800 0.263 0.000 2.479 61 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.220 61 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.220 61 G C 1.371 176.564 174.900 0.488 0.000 1.115 61 G CA 0.732 46.123 45.100 0.485 0.000 0.757 61 G HN 0.422 nan 8.290 nan 0.000 0.560 62 I N -0.048 120.685 120.570 0.272 0.000 2.556 62 I HA 0.066 4.236 4.170 -0.001 0.000 0.251 62 I C 2.500 178.617 176.117 -0.000 0.000 1.105 62 I CA 0.575 61.897 61.300 0.036 0.000 1.436 62 I CB -0.843 37.144 38.000 -0.022 0.000 1.139 62 I HN 0.100 nan 8.210 nan 0.000 0.438 63 K N 1.350 121.766 120.400 0.028 0.000 1.988 63 K HA -0.250 4.069 4.320 -0.001 0.000 0.221 63 K C 1.789 178.392 176.600 0.005 0.000 1.053 63 K CA 1.974 58.261 56.287 0.000 0.000 0.959 63 K CB -0.366 32.143 32.500 0.015 0.000 0.728 63 K HN 0.340 nan 8.250 nan 0.000 0.447 64 E N 0.798 121.025 120.200 0.044 0.000 2.352 64 E HA -0.214 4.135 4.350 -0.001 0.000 0.203 64 E C 1.986 178.604 176.600 0.030 0.000 1.024 64 E CA 0.765 57.194 56.400 0.049 0.000 0.842 64 E CB -0.135 29.617 29.700 0.086 0.000 0.753 64 E HN 0.285 nan 8.360 nan 0.000 0.508 65 L N 0.451 121.671 121.223 -0.004 0.000 1.950 65 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 65 L C 2.803 179.601 176.870 -0.120 0.000 1.079 65 L CA 1.526 56.313 54.840 -0.088 0.000 0.754 65 L CB -1.103 40.813 42.059 -0.239 0.000 0.889 65 L HN 0.241 nan 8.230 nan 0.000 0.433 66 S N 0.170 115.785 115.700 -0.142 0.000 2.377 66 S HA -0.303 4.166 4.470 -0.001 0.000 0.224 66 S C 2.078 176.623 174.600 -0.091 0.000 1.042 66 S CA 1.513 59.632 58.200 -0.136 0.000 1.086 66 S CB -0.661 62.456 63.200 -0.138 0.000 0.995 66 S HN 0.277 nan 8.310 nan 0.000 0.428 67 R N 1.842 122.302 120.500 -0.067 0.000 2.082 67 R HA 0.110 4.450 4.340 -0.001 0.000 0.234 67 R C 1.371 177.654 176.300 -0.029 0.000 1.136 67 R CA 1.199 57.274 56.100 -0.042 0.000 0.935 67 R CB -0.977 29.306 30.300 -0.029 0.000 0.842 67 R HN 0.826 nan 8.270 nan 0.000 0.430 68 S N 0.000 115.690 115.700 -0.016 0.000 2.498 68 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 68 S CA 0.000 58.200 58.200 0.000 0.000 1.107 68 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517