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_B DATA FIRST_RESID 1 DATA SEQUENCE PVHLWGTEEV AAWLEHLSLC EYKDIFTRHD IRGSGLLHLE RRDLKDLGVT DATA SEQUENCE KVGHMKRILC GIKELSR 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 0.000 177.243 177.300 -0.095 0.000 1.155 1 P CA 0.000 63.124 63.100 0.040 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.036 0.000 0.726 2 V N 2.313 121.874 119.914 -0.589 0.000 2.252 2 V HA -0.351 3.772 4.120 0.005 0.000 0.255 2 V C 2.208 177.999 176.094 -0.506 0.000 1.071 2 V CA 2.909 64.408 62.300 -1.335 0.000 1.050 2 V CB -0.574 30.548 31.823 -1.168 0.000 0.654 2 V HN 0.994 nan 8.190 nan 0.000 0.448 3 H N 0.918 119.781 119.070 -0.345 0.000 2.525 3 H HA -0.195 4.364 4.556 0.005 0.000 0.295 3 H C 1.467 176.754 175.328 -0.069 0.000 1.114 3 H CA 2.423 58.373 56.048 -0.163 0.000 1.206 3 H CB -0.408 29.290 29.762 -0.107 0.000 1.352 3 H HN 0.627 nan 8.280 nan 0.000 0.547 4 L N -4.842 116.413 121.223 0.053 0.000 3.016 4 L HA 0.343 4.687 4.340 0.005 0.000 0.267 4 L C -0.385 176.599 176.870 0.190 0.000 1.182 4 L CA -0.837 53.995 54.840 -0.013 0.000 0.997 4 L CB -0.286 41.864 42.059 0.152 0.000 1.354 4 L HN -0.136 nan 8.230 nan 0.000 0.569 5 W N 3.214 124.512 121.300 -0.003 0.000 2.534 5 W HA 0.390 5.053 4.660 0.004 0.000 0.340 5 W C 1.320 177.836 176.519 -0.005 0.000 1.352 5 W CA 0.247 57.592 57.345 0.000 0.000 1.305 5 W CB -0.335 29.116 29.460 -0.015 0.000 1.299 5 W HN 0.289 nan 8.180 nan 0.000 0.572 6 G N 1.910 110.812 108.800 0.170 0.000 2.651 6 G HA2 0.088 4.051 3.960 0.005 0.000 0.260 6 G HA3 0.088 4.051 3.960 0.005 0.000 0.260 6 G C 0.972 175.927 174.900 0.091 0.000 1.216 6 G CA 0.072 45.228 45.100 0.092 0.000 0.913 6 G HN 0.492 nan 8.290 nan 0.000 0.535 7 T N -1.118 113.481 114.554 0.075 0.000 2.822 7 T HA -0.142 4.211 4.350 0.005 0.000 0.270 7 T C 2.089 176.826 174.700 0.061 0.000 1.064 7 T CA 2.184 64.337 62.100 0.089 0.000 1.131 7 T CB -0.161 68.753 68.868 0.076 0.000 0.858 7 T HN 0.452 nan 8.240 nan 0.000 0.483 8 E N 0.206 120.413 120.200 0.011 0.000 2.299 8 E HA 0.051 4.404 4.350 0.005 0.000 0.193 8 E C 2.138 178.661 176.600 -0.128 0.000 0.998 8 E CA 0.516 56.894 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 0.501 nan 8.360 nan 0.000 0.492 9 E N -0.625 119.466 120.200 -0.182 0.000 2.072 9 E HA -0.096 4.257 4.350 0.005 0.000 0.191 9 E C 2.024 178.256 176.600 -0.613 0.000 0.985 9 E CA 0.866 56.965 56.400 -0.501 0.000 0.801 9 E CB -0.244 29.079 29.700 -0.628 0.000 0.750 9 E HN 0.058 nan 8.360 nan 0.000 0.452 10 V N 1.268 121.075 119.914 -0.179 0.000 2.287 10 V HA -0.326 3.798 4.120 0.005 0.000 0.248 10 V C 2.282 178.420 176.094 0.073 0.000 1.053 10 V CA 1.880 64.240 62.300 0.101 0.000 1.027 10 V CB -1.094 30.918 31.823 0.316 0.000 0.646 10 V HN 0.351 nan 8.190 nan 0.000 0.447 11 A N 0.220 123.047 122.820 0.012 0.000 1.915 11 A HA -0.296 4.027 4.320 0.005 0.000 0.220 11 A C 2.456 179.963 177.584 -0.127 0.000 1.198 11 A CA 2.936 54.959 52.037 -0.023 0.000 0.647 11 A CB -1.072 17.910 19.000 -0.030 0.000 0.825 11 A HN 0.656 nan 8.150 nan 0.000 0.456 12 A N -1.534 121.140 122.820 -0.243 0.000 1.849 12 A HA -0.205 4.118 4.320 0.005 0.000 0.217 12 A C 1.930 179.202 177.584 -0.520 0.000 1.202 12 A CA 1.948 53.727 52.037 -0.430 0.000 0.629 12 A CB -1.332 17.356 19.000 -0.519 0.000 0.834 12 A HN 0.983 nan 8.150 nan 0.000 0.447 13 W N 0.650 121.613 121.300 -0.562 0.000 2.269 13 W HA -0.320 4.342 4.660 0.003 0.000 0.336 13 W C 1.937 178.392 176.519 -0.108 0.000 1.333 13 W CA 2.598 59.810 57.345 -0.221 0.000 1.299 13 W CB -0.796 28.678 29.460 0.024 0.000 1.126 13 W HN 0.303 nan 8.180 nan 0.000 0.474 14 L N -0.146 120.961 121.223 -0.193 0.000 2.042 14 L HA -0.260 4.083 4.340 0.005 0.000 0.210 14 L C 2.551 179.222 176.870 -0.332 0.000 1.076 14 L CA 2.161 56.747 54.840 -0.423 0.000 0.749 14 L CB -1.120 40.773 42.059 -0.276 0.000 0.893 14 L HN 0.162 nan 8.230 nan 0.000 0.432 15 E N -0.536 119.520 120.200 -0.240 0.000 2.204 15 E HA -0.225 4.128 4.350 0.005 0.000 0.194 15 E C 1.920 178.459 176.600 -0.103 0.000 0.989 15 E CA 0.961 57.258 56.400 -0.172 0.000 0.824 15 E CB 0.007 29.608 29.700 -0.166 0.000 0.756 15 E HN 0.606 nan 8.360 nan 0.000 0.477 16 H N -0.741 118.208 119.070 -0.203 0.000 2.524 16 H HA 0.048 4.607 4.556 0.005 0.000 0.282 16 H C 1.419 176.597 175.328 -0.249 0.000 1.016 16 H CA 0.424 56.362 56.048 -0.183 0.000 1.270 16 H CB 0.383 30.060 29.762 -0.142 0.000 1.394 16 H HN 0.193 nan 8.280 nan 0.000 0.568 17 L N -0.560 120.515 121.223 -0.247 0.000 2.640 17 L HA 0.129 4.472 4.340 0.005 0.000 0.230 17 L C 0.434 177.167 176.870 -0.227 0.000 1.123 17 L CA -0.100 54.553 54.840 -0.311 0.000 0.900 17 L CB 0.503 42.226 42.059 -0.560 0.000 1.146 17 L HN 0.033 nan 8.230 nan 0.000 0.484 18 S N 0.816 116.411 115.700 -0.174 0.000 3.812 18 S HA -0.133 4.340 4.470 0.005 0.000 0.341 18 S C 0.453 174.952 174.600 -0.169 0.000 1.057 18 S CA 0.352 58.469 58.200 -0.137 0.000 1.015 18 S CB -1.488 61.648 63.200 -0.108 0.000 0.893 18 S HN 0.371 nan 8.310 nan 0.000 0.476 19 L N -0.316 120.793 121.223 -0.191 0.000 3.218 19 L HA 0.200 4.543 4.340 0.005 0.000 0.279 19 L C 1.661 178.491 176.870 -0.066 0.000 1.287 19 L CA -0.434 54.333 54.840 -0.120 0.000 1.024 19 L CB 0.163 42.105 42.059 -0.194 0.000 1.409 19 L HN 0.528 nan 8.230 nan 0.000 0.580 20 C N 0.231 119.466 119.300 -0.108 0.000 2.403 20 C HA -0.188 4.275 4.460 0.005 0.000 0.279 20 C C 2.350 177.284 174.990 -0.093 0.000 1.269 20 C CA 1.292 60.254 59.018 -0.094 0.000 1.774 20 C CB -1.003 26.686 27.740 -0.086 0.000 1.993 20 C HN 0.754 nan 8.230 nan 0.000 0.496 21 E N -0.307 119.796 120.200 -0.162 0.000 2.510 21 E HA -0.195 4.159 4.350 0.005 0.000 0.202 21 E C 0.828 177.207 176.600 -0.369 0.000 1.072 21 E CA 1.315 57.553 56.400 -0.270 0.000 0.883 21 E CB -0.403 29.073 29.700 -0.374 0.000 0.818 21 E HN 0.823 nan 8.360 nan 0.000 0.548 22 Y N 0.298 120.564 120.300 -0.056 0.000 2.453 22 Y HA 0.291 4.844 4.550 0.005 0.000 0.247 22 Y C 1.631 177.561 175.900 0.049 0.000 1.124 22 Y CA -0.559 57.543 58.100 0.004 0.000 1.243 22 Y CB 0.598 38.991 38.460 -0.111 0.000 1.213 22 Y HN -0.130 nan 8.280 nan 0.000 0.523 23 K N 0.721 121.179 120.400 0.096 0.000 2.218 23 K HA -0.217 4.106 4.320 0.005 0.000 0.205 23 K C 0.658 177.365 176.600 0.179 0.000 1.046 23 K CA 2.071 58.420 56.287 0.104 0.000 0.933 23 K CB -0.165 32.351 32.500 0.027 0.000 0.728 23 K HN 0.403 nan 8.250 nan 0.000 0.454 24 D N 0.866 121.360 120.400 0.158 0.000 2.106 24 D HA -0.176 4.467 4.640 0.005 0.000 0.194 24 D C 1.881 178.320 176.300 0.232 0.000 0.988 24 D CA 1.748 55.841 54.000 0.156 0.000 0.845 24 D CB -0.276 40.591 40.800 0.112 0.000 0.990 24 D HN 0.196 nan 8.370 nan 0.000 0.448 25 I N -0.972 119.774 120.570 0.294 0.000 2.151 25 I HA -0.268 3.905 4.170 0.005 0.000 0.243 25 I C 1.912 178.259 176.117 0.383 0.000 1.080 25 I CA 1.371 62.888 61.300 0.363 0.000 1.339 25 I CB -0.832 37.355 38.000 0.311 0.000 1.039 25 I HN -0.093 nan 8.210 nan 0.000 0.409 26 F N 1.928 121.988 119.950 0.183 0.000 2.307 26 F HA -0.159 4.373 4.527 0.007 0.000 0.301 26 F C 2.596 178.490 175.800 0.157 0.000 1.076 26 F CA 1.782 59.877 58.000 0.159 0.000 1.383 26 F CB -0.843 38.254 39.000 0.161 0.000 1.055 26 F HN 0.095 nan 8.300 nan 0.000 0.526 27 T N -1.194 113.541 114.554 0.302 0.000 2.901 27 T HA -0.018 4.335 4.350 0.005 0.000 0.252 27 T C 2.057 176.839 174.700 0.137 0.000 1.035 27 T CA 0.552 62.765 62.100 0.188 0.000 1.142 27 T CB 0.049 69.003 68.868 0.143 0.000 0.869 27 T HN 0.097 nan 8.240 nan 0.000 0.442 28 R N 0.740 121.326 120.500 0.143 0.000 2.080 28 R HA -0.092 4.251 4.340 0.005 0.000 0.236 28 R C 1.830 178.121 176.300 -0.014 0.000 1.137 28 R CA 1.572 57.699 56.100 0.045 0.000 0.943 28 R CB -0.512 29.799 30.300 0.018 0.000 0.846 28 R HN 0.467 nan 8.270 nan 0.000 0.431 29 H N 0.633 119.701 119.070 -0.002 0.000 2.573 29 H HA -0.015 4.544 4.556 0.004 0.000 0.279 29 H C -0.184 175.125 175.328 -0.032 0.000 1.066 29 H CA 0.569 56.594 56.048 -0.038 0.000 1.179 29 H CB -0.571 29.132 29.762 -0.099 0.000 1.303 29 H HN 0.163 nan 8.280 nan 0.000 0.626 30 D N 0.529 120.976 120.400 0.077 0.000 2.704 30 D HA -0.182 4.461 4.640 0.005 0.000 0.232 30 D C -0.570 175.766 176.300 0.060 0.000 1.183 30 D CA 0.137 54.171 54.000 0.057 0.000 0.647 30 D CB -1.135 39.679 40.800 0.023 0.000 1.013 30 D HN 0.335 nan 8.370 nan 0.000 0.415 31 I N 2.115 122.735 120.570 0.083 0.000 2.349 31 I HA 0.016 4.190 4.170 0.005 0.000 0.302 31 I C 1.505 177.694 176.117 0.119 0.000 1.180 31 I CA 0.069 61.411 61.300 0.070 0.000 1.405 31 I CB -0.528 37.505 38.000 0.055 0.000 1.474 31 I HN -0.003 nan 8.210 nan 0.000 0.632 32 R N 2.953 123.500 120.500 0.077 0.000 2.840 32 R HA 0.177 4.520 4.340 0.005 0.000 0.282 32 R C 1.565 177.931 176.300 0.110 0.000 1.133 32 R CA 0.379 56.532 56.100 0.088 0.000 1.208 32 R CB 0.032 30.351 30.300 0.031 0.000 1.160 32 R HN 0.600 nan 8.270 nan 0.000 0.576 33 G N 0.361 109.242 108.800 0.134 0.000 2.679 33 G HA2 -0.352 3.612 3.960 0.005 0.000 0.217 33 G HA3 -0.352 3.612 3.960 0.005 0.000 0.217 33 G C 1.461 176.337 174.900 -0.041 0.000 1.267 33 G CA 1.869 47.022 45.100 0.087 0.000 0.799 33 G HN 0.651 nan 8.290 nan 0.000 0.606 34 S N 0.987 116.654 115.700 -0.055 0.000 2.380 34 S HA -0.109 4.364 4.470 0.005 0.000 0.229 34 S C 2.486 177.122 174.600 0.060 0.000 1.043 34 S CA 2.063 60.254 58.200 -0.014 0.000 1.038 34 S CB -1.305 61.859 63.200 -0.059 0.000 0.872 34 S HN 0.746 nan 8.310 nan 0.000 0.456 35 G N 2.283 111.090 108.800 0.011 0.000 2.529 35 G HA2 -0.183 3.780 3.960 0.005 0.000 0.219 35 G HA3 -0.183 3.780 3.960 0.005 0.000 0.219 35 G C 1.443 176.390 174.900 0.077 0.000 1.177 35 G CA 1.180 46.294 45.100 0.023 0.000 0.773 35 G HN 0.512 nan 8.290 nan 0.000 0.573 36 L N -0.278 120.970 121.223 0.041 0.000 1.991 36 L HA -0.194 4.149 4.340 0.005 0.000 0.221 36 L C 2.820 179.678 176.870 -0.021 0.000 1.079 36 L CA 1.087 55.929 54.840 0.004 0.000 0.778 36 L CB -0.647 41.327 42.059 -0.143 0.000 0.893 36 L HN 0.173 nan 8.230 nan 0.000 0.437 37 L N -0.938 120.251 121.223 -0.056 0.000 2.456 37 L HA -0.242 4.101 4.340 0.005 0.000 0.225 37 L C 1.464 178.135 176.870 -0.332 0.000 1.142 37 L CA 1.670 56.403 54.840 -0.178 0.000 0.796 37 L CB -1.046 40.899 42.059 -0.189 0.000 0.920 37 L HN 0.367 nan 8.230 nan 0.000 0.446 38 H N -3.106 115.932 119.070 -0.054 0.000 3.078 38 H HA 0.349 4.907 4.556 0.003 0.000 0.263 38 H C 0.277 175.590 175.328 -0.024 0.000 1.177 38 H CA -0.861 55.165 56.048 -0.036 0.000 1.128 38 H CB 0.014 29.754 29.762 -0.036 0.000 1.623 38 H HN 0.037 nan 8.280 nan 0.000 0.592 39 L N 1.739 123.008 121.223 0.077 0.000 2.514 39 L HA 0.032 4.376 4.340 0.005 0.000 0.280 39 L C 0.253 177.145 176.870 0.038 0.000 1.223 39 L CA 0.929 55.797 54.840 0.046 0.000 0.864 39 L CB 0.503 42.596 42.059 0.056 0.000 1.118 39 L HN 0.343 nan 8.230 nan 0.000 0.494 40 E N 1.452 121.667 120.200 0.026 0.000 2.336 40 E HA 0.255 4.608 4.350 0.005 0.000 0.267 40 E C 0.248 176.860 176.600 0.019 0.000 0.906 40 E CA -0.911 55.502 56.400 0.022 0.000 0.781 40 E CB 1.956 31.667 29.700 0.020 0.000 1.261 40 E HN 0.406 nan 8.360 nan 0.000 0.436 41 R N 1.410 121.922 120.500 0.019 0.000 2.196 41 R HA -0.298 4.045 4.340 0.005 0.000 0.259 41 R C 1.694 178.001 176.300 0.011 0.000 1.154 41 R CA 2.088 58.199 56.100 0.018 0.000 0.976 41 R CB -0.013 30.296 30.300 0.016 0.000 0.888 41 R HN 0.473 nan 8.270 nan 0.000 0.453 42 R N -0.048 120.456 120.500 0.007 0.000 2.075 42 R HA -0.097 4.246 4.340 0.005 0.000 0.232 42 R C 2.009 178.302 176.300 -0.012 0.000 1.126 42 R CA 1.612 57.713 56.100 0.001 0.000 0.963 42 R CB -0.321 29.980 30.300 0.002 0.000 0.858 42 R HN 0.428 nan 8.270 nan 0.000 0.435 43 D N 1.055 121.444 120.400 -0.019 0.000 2.123 43 D HA -0.176 4.467 4.640 0.005 0.000 0.196 43 D C 2.047 178.299 176.300 -0.080 0.000 0.992 43 D CA 1.185 55.154 54.000 -0.052 0.000 0.833 43 D CB -0.177 40.592 40.800 -0.051 0.000 0.954 43 D HN 0.227 nan 8.370 nan 0.000 0.455 44 L N 0.623 121.824 121.223 -0.037 0.000 2.046 44 L HA -0.147 4.196 4.340 0.005 0.000 0.208 44 L C 2.476 179.339 176.870 -0.012 0.000 1.077 44 L CA 1.092 55.921 54.840 -0.017 0.000 0.747 44 L CB -0.366 41.711 42.059 0.030 0.000 0.896 44 L HN -0.046 nan 8.230 nan 0.000 0.432 45 K N -0.103 120.296 120.400 -0.003 0.000 2.097 45 K HA -0.154 4.169 4.320 0.005 0.000 0.206 45 K C 1.653 178.253 176.600 0.000 0.000 1.049 45 K CA 1.297 57.590 56.287 0.010 0.000 0.933 45 K CB -0.103 32.404 32.500 0.012 0.000 0.717 45 K HN 0.309 nan 8.250 nan 0.000 0.442 46 D N 0.851 121.235 120.400 -0.026 0.000 2.183 46 D HA -0.088 4.555 4.640 0.005 0.000 0.203 46 D C 1.669 177.912 176.300 -0.095 0.000 0.969 46 D CA 0.715 54.696 54.000 -0.032 0.000 0.842 46 D CB 0.119 40.901 40.800 -0.031 0.000 0.957 46 D HN 0.132 nan 8.370 nan 0.000 0.484 47 L N -0.337 120.780 121.223 -0.177 0.000 2.610 47 L HA 0.036 4.380 4.340 0.005 0.000 0.232 47 L C 1.551 178.374 176.870 -0.077 0.000 1.149 47 L CA 0.662 55.303 54.840 -0.332 0.000 0.872 47 L CB 0.042 41.852 42.059 -0.414 0.000 0.992 47 L HN 0.190 nan 8.230 nan 0.000 0.447 48 G N -0.899 107.917 108.800 0.027 0.000 2.254 48 G HA2 -0.259 3.704 3.960 0.005 0.000 0.225 48 G HA3 -0.259 3.704 3.960 0.005 0.000 0.225 48 G C 0.351 175.382 174.900 0.217 0.000 1.003 48 G CA 0.056 45.238 45.100 0.137 0.000 0.622 48 G HN 0.060 nan 8.290 nan 0.000 0.507 49 V N 2.335 122.364 119.914 0.192 0.000 2.673 49 V HA 0.435 4.558 4.120 0.005 0.000 0.303 49 V C 1.587 177.756 176.094 0.124 0.000 1.046 49 V CA 1.722 64.120 62.300 0.163 0.000 1.126 49 V CB 1.106 32.887 31.823 -0.070 0.000 0.934 49 V HN 0.957 nan 8.190 nan 0.000 0.487 50 T N 0.704 115.344 114.554 0.143 0.000 3.168 50 T HA 0.175 4.528 4.350 0.005 0.000 0.261 50 T C 0.533 175.243 174.700 0.016 0.000 0.931 50 T CA -0.435 61.706 62.100 0.069 0.000 0.949 50 T CB 0.026 68.933 68.868 0.065 0.000 1.229 50 T HN 0.427 nan 8.240 nan 0.000 0.504 51 K N 2.518 122.902 120.400 -0.027 0.000 2.351 51 K HA 0.335 4.658 4.320 0.005 0.000 0.287 51 K C 1.133 177.655 176.600 -0.130 0.000 1.068 51 K CA -0.236 55.943 56.287 -0.180 0.000 0.998 51 K CB 1.089 33.272 32.500 -0.529 0.000 0.968 51 K HN 0.006 nan 8.250 nan 0.000 0.464 52 V N 3.406 123.281 119.914 -0.065 0.000 2.236 52 V HA -0.341 3.782 4.120 0.005 0.000 0.255 52 V C 2.335 178.428 176.094 -0.001 0.000 1.068 52 V CA 2.459 64.748 62.300 -0.020 0.000 1.044 52 V CB -0.888 30.926 31.823 -0.015 0.000 0.653 52 V HN 1.120 nan 8.190 nan 0.000 0.448 53 G N -1.924 106.861 108.800 -0.026 0.000 2.549 53 G HA2 -0.288 3.675 3.960 0.005 0.000 0.222 53 G HA3 -0.288 3.675 3.960 0.005 0.000 0.222 53 G C 1.217 176.227 174.900 0.184 0.000 1.100 53 G CA 1.417 46.545 45.100 0.046 0.000 0.739 53 G HN 0.739 nan 8.290 nan 0.000 0.577 54 H N -1.184 117.887 119.070 0.002 0.000 2.388 54 H HA 0.214 4.773 4.556 0.005 0.000 0.304 54 H C 2.751 178.036 175.328 -0.071 0.000 1.049 54 H CA 0.316 56.343 56.048 -0.035 0.000 1.371 54 H CB 0.090 29.846 29.762 -0.009 0.000 1.436 54 H HN 0.254 nan 8.280 nan 0.000 0.544 55 M N 1.084 120.737 119.600 0.088 0.000 2.082 55 M HA -0.204 4.279 4.480 0.005 0.000 0.258 55 M C 2.068 178.401 176.300 0.055 0.000 1.069 55 M CA 1.744 57.072 55.300 0.046 0.000 1.102 55 M CB -0.210 32.413 32.600 0.037 0.000 1.336 55 M HN 0.187 nan 8.290 nan 0.000 0.404 56 K N -0.268 120.165 120.400 0.054 0.000 2.009 56 K HA -0.190 4.133 4.320 0.005 0.000 0.210 56 K C 2.092 178.724 176.600 0.052 0.000 1.049 56 K CA 1.403 57.720 56.287 0.050 0.000 0.929 56 K CB -0.365 32.160 32.500 0.042 0.000 0.714 56 K HN 0.269 nan 8.250 nan 0.000 0.440 57 R N 1.209 121.736 120.500 0.045 0.000 2.103 57 R HA -0.154 4.189 4.340 0.005 0.000 0.242 57 R C 2.155 178.451 176.300 -0.006 0.000 1.142 57 R CA 1.478 57.581 56.100 0.005 0.000 0.960 57 R CB -0.219 30.061 30.300 -0.034 0.000 0.858 57 R HN 0.180 nan 8.270 nan 0.000 0.439 58 I N 0.508 121.084 120.570 0.010 0.000 2.233 58 I HA -0.266 3.907 4.170 0.005 0.000 0.243 58 I C 2.209 178.490 176.117 0.272 0.000 1.093 58 I CA 0.957 62.329 61.300 0.119 0.000 1.380 58 I CB -0.239 37.833 38.000 0.119 0.000 1.067 58 I HN 0.185 nan 8.210 nan 0.000 0.413 59 L N 0.033 121.355 121.223 0.164 0.000 2.042 59 L HA -0.268 4.076 4.340 0.005 0.000 0.210 59 L C 2.619 179.564 176.870 0.126 0.000 1.076 59 L CA 1.267 56.188 54.840 0.133 0.000 0.749 59 L CB -0.747 41.360 42.059 0.080 0.000 0.893 59 L HN 0.415 nan 8.230 nan 0.000 0.432 60 C N -0.145 119.224 119.300 0.114 0.000 2.464 60 C HA 0.026 4.490 4.460 0.005 0.000 0.278 60 C C 2.809 177.892 174.990 0.154 0.000 1.375 60 C CA 0.492 59.569 59.018 0.099 0.000 1.761 60 C CB -1.385 26.395 27.740 0.066 0.000 1.944 60 C HN 0.684 nan 8.230 nan 0.000 0.509 61 G N 0.495 109.443 108.800 0.246 0.000 2.509 61 G HA2 -0.080 3.883 3.960 0.005 0.000 0.218 61 G HA3 -0.080 3.883 3.960 0.005 0.000 0.218 61 G C 1.360 176.567 174.900 0.511 0.000 1.124 61 G CA 0.621 45.985 45.100 0.439 0.000 0.776 61 G HN 0.398 nan 8.290 nan 0.000 0.547 62 I N 0.196 120.945 120.570 0.298 0.000 2.364 62 I HA 0.044 4.217 4.170 0.005 0.000 0.241 62 I C 2.522 178.641 176.117 0.004 0.000 1.082 62 I CA 0.730 62.062 61.300 0.052 0.000 1.401 62 I CB -0.939 37.066 38.000 0.008 0.000 1.126 62 I HN 0.066 nan 8.210 nan 0.000 0.429 63 K N 1.014 121.430 120.400 0.027 0.000 2.089 63 K HA -0.230 4.094 4.320 0.005 0.000 0.210 63 K C 1.397 178.004 176.600 0.012 0.000 1.048 63 K CA 1.260 57.548 56.287 0.001 0.000 0.926 63 K CB -0.226 32.283 32.500 0.015 0.000 0.714 63 K HN 0.306 nan 8.250 nan 0.000 0.448 64 E N 0.708 120.944 120.200 0.059 0.000 2.379 64 E HA -0.034 4.319 4.350 0.005 0.000 0.209 64 E C 0.965 177.610 176.600 0.076 0.000 1.284 64 E CA -0.077 56.367 56.400 0.074 0.000 1.333 64 E CB 0.038 29.806 29.700 0.113 0.000 1.307 64 E HN 0.239 nan 8.360 nan 0.000 0.441 65 L N -1.393 119.831 121.223 0.000 0.000 2.567 65 L HA -0.012 4.332 4.340 0.005 0.000 0.228 65 L C 2.161 178.956 176.870 -0.125 0.000 1.046 65 L CA 0.613 55.408 54.840 -0.076 0.000 1.013 65 L CB -0.359 41.574 42.059 -0.210 0.000 1.944 65 L HN 0.157 nan 8.230 nan 0.000 0.510 66 S N 0.151 115.773 115.700 -0.129 0.000 2.335 66 S HA 0.014 4.487 4.470 0.005 0.000 0.216 66 S C 1.347 175.898 174.600 -0.081 0.000 1.032 66 S CA 0.222 58.347 58.200 -0.125 0.000 1.000 66 S CB -0.338 62.783 63.200 -0.132 0.000 0.928 66 S HN 0.158 nan 8.310 nan 0.000 0.434 67 R N 0.000 120.465 120.500 -0.058 0.000 2.786 67 R HA 0.000 4.343 4.340 0.005 0.000 0.208 67 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 67 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 67 R HN 0.000 nan 8.270 nan 0.000 0.535