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 2yx8_1_A DATA FIRST_RESID 27 DATA SEQUENCE cQEANYGALL RELcLTQFQV DXEAVGETLW cDWGRTIRSY RELADcTWHX DATA SEQUENCE AEKLGcFWPN AEVDRFFLAV HGRYFRScPI S 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 27 c HA 0.000 nan 4.570 nan 0.000 0.325 27 c C 0.000 174.003 174.090 -0.145 0.000 1.270 27 c CA 0.000 56.169 56.329 -0.266 0.000 1.963 27 c CB 0.000 42.326 42.510 -0.307 0.000 2.134 28 Q N 0.944 120.687 119.800 -0.094 0.000 3.223 28 Q HA 0.079 4.419 4.340 0.000 0.000 0.299 28 Q C 1.011 177.022 176.000 0.019 0.000 1.385 28 Q CA 0.208 55.993 55.803 -0.030 0.000 0.942 28 Q CB 0.064 28.794 28.738 -0.014 0.000 1.748 28 Q HN 0.717 nan 8.270 nan 0.000 0.523 29 E N 1.115 121.319 120.200 0.005 0.000 2.169 29 E HA -0.302 4.048 4.350 0.000 0.000 0.202 29 E C 1.769 178.446 176.600 0.128 0.000 1.016 29 E CA 1.594 58.038 56.400 0.072 0.000 0.817 29 E CB -0.013 29.715 29.700 0.047 0.000 0.736 29 E HN 0.592 nan 8.360 nan 0.000 0.462 30 A N 2.512 125.376 122.820 0.075 0.000 1.832 30 A HA -0.213 4.107 4.320 0.000 0.000 0.214 30 A C 1.948 179.564 177.584 0.055 0.000 1.200 30 A CA 1.699 53.772 52.037 0.059 0.000 0.610 30 A CB -0.719 18.302 19.000 0.035 0.000 0.842 30 A HN 0.395 nan 8.150 nan 0.000 0.444 31 N N -1.179 117.551 118.700 0.050 0.000 2.573 31 N HA -0.188 4.552 4.740 0.000 0.000 0.187 31 N C 1.411 176.950 175.510 0.049 0.000 1.107 31 N CA 1.513 54.583 53.050 0.032 0.000 0.918 31 N CB -0.544 37.956 38.487 0.023 0.000 0.966 31 N HN 0.586 nan 8.380 nan 0.000 0.448 32 Y N 1.227 121.503 120.300 -0.039 0.000 2.263 32 Y HA 0.175 4.725 4.550 0.001 0.000 0.292 32 Y C 2.436 178.294 175.900 -0.070 0.000 1.130 32 Y CA 1.509 59.577 58.100 -0.053 0.000 1.179 32 Y CB -0.664 37.770 38.460 -0.043 0.000 0.998 32 Y HN 0.054 nan 8.280 nan 0.000 0.532 33 G N -0.023 108.673 108.800 -0.174 0.000 2.408 33 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 33 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 33 G C 1.827 176.611 174.900 -0.194 0.000 1.150 33 G CA 0.866 45.819 45.100 -0.244 0.000 0.776 33 G HN 0.588 nan 8.290 nan 0.000 0.542 34 A N 0.533 123.289 122.820 -0.106 0.000 1.877 34 A HA 0.047 4.367 4.320 0.000 0.000 0.216 34 A C 2.334 179.853 177.584 -0.107 0.000 1.186 34 A CA 1.582 53.577 52.037 -0.070 0.000 0.620 34 A CB -0.533 18.447 19.000 -0.034 0.000 0.822 34 A HN 0.360 nan 8.150 nan 0.000 0.443 35 L N -0.937 120.203 121.223 -0.138 0.000 2.079 35 L HA -0.135 4.205 4.340 0.000 0.000 0.210 35 L C 2.180 178.909 176.870 -0.235 0.000 1.081 35 L CA 1.464 56.217 54.840 -0.145 0.000 0.752 35 L CB -0.612 41.381 42.059 -0.109 0.000 0.896 35 L HN 0.295 nan 8.230 nan 0.000 0.433 36 L N -0.874 120.096 121.223 -0.421 0.000 2.093 36 L HA -0.142 4.198 4.340 0.000 0.000 0.208 36 L C 2.644 179.291 176.870 -0.373 0.000 1.085 36 L CA 1.647 56.107 54.840 -0.634 0.000 0.755 36 L CB -0.648 40.742 42.059 -1.114 0.000 0.904 36 L HN 0.278 nan 8.230 nan 0.000 0.435 37 R N -1.185 119.236 120.500 -0.130 0.000 2.090 37 R HA -0.002 4.338 4.340 0.000 0.000 0.219 37 R C 2.030 178.348 176.300 0.030 0.000 1.100 37 R CA 0.712 56.856 56.100 0.074 0.000 0.991 37 R CB -0.177 30.186 30.300 0.105 0.000 0.893 37 R HN 0.356 nan 8.270 nan 0.000 0.443 38 E N 0.723 120.914 120.200 -0.015 0.000 2.106 38 E HA -0.093 4.257 4.350 0.000 0.000 0.192 38 E C 1.799 178.396 176.600 -0.005 0.000 0.984 38 E CA 0.841 57.237 56.400 -0.006 0.000 0.806 38 E CB 0.245 29.935 29.700 -0.018 0.000 0.750 38 E HN 0.190 nan 8.360 nan 0.000 0.458 39 L N -0.533 120.672 121.223 -0.029 0.000 2.488 39 L HA -0.007 4.333 4.340 0.000 0.000 0.186 39 L C 2.213 179.081 176.870 -0.003 0.000 1.124 39 L CA 0.479 55.308 54.840 -0.018 0.000 0.838 39 L CB -0.339 41.700 42.059 -0.034 0.000 1.107 39 L HN 0.301 nan 8.230 nan 0.000 0.494 40 c N 0.270 118.844 118.600 -0.043 0.000 2.436 40 c HA -0.164 4.406 4.570 0.000 0.000 0.277 40 c C 2.593 176.729 174.090 0.076 0.000 1.241 40 c CA 0.444 56.762 56.329 -0.019 0.000 1.721 40 c CB -0.974 41.450 42.510 -0.144 0.000 2.043 40 c HN 0.532 nan 8.230 nan 0.000 0.472 41 L N 1.889 123.193 121.223 0.134 0.000 2.046 41 L HA -0.128 4.212 4.340 0.000 0.000 0.208 41 L C 2.841 179.814 176.870 0.170 0.000 1.077 41 L CA 2.787 57.764 54.840 0.228 0.000 0.747 41 L CB -1.265 40.967 42.059 0.289 0.000 0.896 41 L HN 0.563 nan 8.230 nan 0.000 0.432 42 T N -3.114 111.506 114.554 0.110 0.000 2.684 42 T HA -0.320 4.030 4.350 0.000 0.000 0.267 42 T C 1.828 176.574 174.700 0.075 0.000 1.036 42 T CA 1.524 63.672 62.100 0.081 0.000 1.148 42 T CB -0.642 68.259 68.868 0.055 0.000 0.863 42 T HN 0.375 nan 8.240 nan 0.000 0.436 43 Q N 0.606 120.458 119.800 0.086 0.000 2.084 43 Q HA -0.010 4.331 4.340 0.000 0.000 0.202 43 Q C 1.890 177.946 176.000 0.095 0.000 0.978 43 Q CA 1.492 57.344 55.803 0.081 0.000 0.844 43 Q CB -0.992 27.798 28.738 0.087 0.000 0.898 43 Q HN 0.634 nan 8.270 nan 0.000 0.426 44 F N 0.757 120.683 119.950 -0.041 0.000 2.216 44 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 44 F C 1.817 177.517 175.800 -0.167 0.000 1.085 44 F CA 1.653 59.591 58.000 -0.103 0.000 1.326 44 F CB -0.082 38.826 39.000 -0.153 0.000 1.027 44 F HN 0.190 nan 8.300 nan 0.000 0.497 45 Q N -0.444 119.263 119.800 -0.154 0.000 2.123 45 Q HA -0.125 4.215 4.340 0.000 0.000 0.199 45 Q C 2.370 178.300 176.000 -0.117 0.000 0.966 45 Q CA 1.663 57.356 55.803 -0.184 0.000 0.845 45 Q CB -0.407 28.341 28.738 0.018 0.000 0.907 45 Q HN 0.351 nan 8.270 nan 0.000 0.439 46 V N 1.557 121.438 119.914 -0.055 0.000 2.261 46 V HA -0.201 3.919 4.120 0.000 0.000 0.246 46 V C 0.969 177.040 176.094 -0.039 0.000 1.047 46 V CA 1.396 63.685 62.300 -0.018 0.000 1.015 46 V CB -0.515 31.312 31.823 0.007 0.000 0.642 46 V HN 0.365 nan 8.190 nan 0.000 0.446 50 A N 0.830 123.703 122.820 0.088 0.000 2.015 50 A HA 0.015 4.335 4.320 0.000 0.000 0.219 50 A C 2.079 179.710 177.584 0.079 0.000 1.163 50 A CA 1.664 53.740 52.037 0.065 0.000 0.646 50 A CB -0.411 18.616 19.000 0.046 0.000 0.806 50 A HN 0.134 nan 8.150 nan 0.000 0.448 51 V N -0.813 119.182 119.914 0.135 0.000 2.283 51 V HA 0.274 4.394 4.120 0.000 0.000 0.243 51 V C 1.355 177.492 176.094 0.072 0.000 1.039 51 V CA 1.427 63.814 62.300 0.144 0.000 1.016 51 V CB -1.281 30.697 31.823 0.259 0.000 0.650 51 V HN 1.232 nan 8.190 nan 0.000 0.449 52 G N -0.309 108.517 108.800 0.043 0.000 3.187 52 G HA2 -0.089 3.871 3.960 0.000 0.000 0.682 52 G HA3 -0.089 3.871 3.960 0.000 0.000 0.682 52 G C 0.061 174.527 174.900 -0.723 0.000 1.266 52 G CA 0.135 45.109 45.100 -0.212 0.000 0.902 52 G HN 0.266 nan 8.290 nan 0.000 0.589 53 E N 0.658 120.204 120.200 -1.090 0.000 2.086 53 E HA -0.241 4.109 4.350 0.000 0.000 0.200 53 E C 2.557 178.501 176.600 -1.092 0.000 1.012 53 E CA 2.701 57.933 56.400 -1.947 0.000 0.812 53 E CB -0.058 28.877 29.700 -1.276 0.000 0.743 53 E HN 0.909 nan 8.360 nan 0.000 0.453 54 T N -1.493 112.718 114.554 -0.571 0.000 3.155 54 T HA -0.022 4.328 4.350 0.000 0.000 0.264 54 T C 1.432 176.007 174.700 -0.209 0.000 1.160 54 T CA 0.526 62.440 62.100 -0.310 0.000 1.075 54 T CB -0.009 68.732 68.868 -0.211 0.000 0.921 54 T HN 0.162 nan 8.240 nan 0.000 0.533 55 L N -1.276 119.812 121.223 -0.224 0.000 2.906 55 L HA 0.349 4.689 4.340 0.000 0.000 0.255 55 L C 1.356 178.268 176.870 0.069 0.000 1.166 55 L CA -0.532 54.265 54.840 -0.071 0.000 0.977 55 L CB 0.072 42.105 42.059 -0.042 0.000 1.313 55 L HN 0.234 nan 8.230 nan 0.000 0.549 56 W N -0.314 120.952 121.300 -0.056 0.000 2.465 56 W HA -0.082 4.577 4.660 -0.001 0.000 0.268 56 W C 2.037 178.497 176.519 -0.098 0.000 1.242 56 W CA 0.025 57.356 57.345 -0.024 0.000 1.248 56 W CB -0.805 28.638 29.460 -0.029 0.000 1.118 56 W HN 0.198 nan 8.180 nan 0.000 0.587 57 c N -0.306 118.301 118.600 0.012 0.000 2.576 57 c HA -0.030 4.540 4.570 0.000 0.000 0.267 57 c C 0.686 174.427 174.090 -0.582 0.000 1.364 57 c CA -0.027 56.109 56.329 -0.320 0.000 1.723 57 c CB -1.428 40.994 42.510 -0.147 0.000 1.778 57 c HN 0.018 nan 8.230 nan 0.000 0.572 58 D N -0.627 119.590 120.400 -0.305 0.000 2.422 58 D HA 0.105 4.745 4.640 0.000 0.000 0.227 58 D C 0.661 176.868 176.300 -0.155 0.000 1.190 58 D CA -0.462 53.417 54.000 -0.202 0.000 0.905 58 D CB 0.047 40.818 40.800 -0.048 0.000 1.034 58 D HN 0.481 nan 8.370 nan 0.000 0.507 59 W N 2.472 123.800 121.300 0.047 0.000 2.341 59 W HA -0.055 4.606 4.660 0.000 0.000 0.283 59 W C 2.386 178.925 176.519 0.033 0.000 1.215 59 W CA 0.422 57.770 57.345 0.005 0.000 1.211 59 W CB 0.001 29.423 29.460 -0.063 0.000 1.131 59 W HN 0.552 nan 8.180 nan 0.000 0.552 60 G N 0.083 109.011 108.800 0.213 0.000 2.498 60 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 60 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 60 G C 1.575 176.554 174.900 0.132 0.000 1.119 60 G CA 0.545 45.735 45.100 0.149 0.000 0.766 60 G HN 0.258 nan 8.290 nan 0.000 0.552 61 R N -0.919 119.661 120.500 0.133 0.000 2.250 61 R HA 0.087 4.427 4.340 0.000 0.000 0.194 61 R C 2.337 178.741 176.300 0.173 0.000 0.927 61 R CA 1.156 57.333 56.100 0.129 0.000 1.052 61 R CB 0.308 30.670 30.300 0.105 0.000 1.055 61 R HN 0.404 nan 8.270 nan 0.000 0.537 62 T N -1.892 112.797 114.554 0.224 0.000 3.023 62 T HA 0.090 4.441 4.350 0.000 0.000 0.253 62 T C 1.587 176.531 174.700 0.406 0.000 1.038 62 T CA -0.168 62.120 62.100 0.312 0.000 0.962 62 T CB 0.172 69.264 68.868 0.373 0.000 1.018 62 T HN -0.071 nan 8.240 nan 0.000 0.521 63 I N 2.381 123.172 120.570 0.368 0.000 2.208 63 I HA -0.023 4.147 4.170 0.000 0.000 0.245 63 I C 2.623 178.911 176.117 0.284 0.000 1.097 63 I CA 1.124 62.617 61.300 0.322 0.000 1.363 63 I CB -0.424 37.700 38.000 0.208 0.000 1.051 63 I HN 0.190 nan 8.210 nan 0.000 0.413 64 R N -0.180 120.455 120.500 0.226 0.000 2.094 64 R HA -0.193 4.147 4.340 0.000 0.000 0.239 64 R C 2.339 178.781 176.300 0.237 0.000 1.137 64 R CA 2.201 58.415 56.100 0.190 0.000 0.943 64 R CB -0.472 29.917 30.300 0.148 0.000 0.850 64 R HN 0.351 nan 8.270 nan 0.000 0.433 65 S N -0.298 115.574 115.700 0.286 0.000 2.383 65 S HA -0.190 4.280 4.470 0.000 0.000 0.229 65 S C 1.497 176.405 174.600 0.513 0.000 1.030 65 S CA 1.368 59.787 58.200 0.364 0.000 1.002 65 S CB -0.441 62.942 63.200 0.304 0.000 0.829 65 S HN 0.466 nan 8.310 nan 0.000 0.467 66 Y N 2.302 122.848 120.300 0.410 0.000 2.200 66 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 66 Y C 2.492 178.507 175.900 0.191 0.000 1.137 66 Y CA 1.806 60.100 58.100 0.324 0.000 1.163 66 Y CB -0.204 38.401 38.460 0.242 0.000 0.988 66 Y HN 0.059 nan 8.280 nan 0.000 0.518 67 R N 0.704 121.369 120.500 0.276 0.000 2.081 67 R HA -0.162 4.178 4.340 0.000 0.000 0.235 67 R C 2.024 178.375 176.300 0.084 0.000 1.131 67 R CA 1.954 58.139 56.100 0.141 0.000 0.960 67 R CB -0.564 29.816 30.300 0.133 0.000 0.856 67 R HN 0.261 nan 8.270 nan 0.000 0.436 68 E N -0.043 120.233 120.200 0.127 0.000 2.077 68 E HA -0.133 4.217 4.350 0.000 0.000 0.193 68 E C 1.732 178.381 176.600 0.081 0.000 0.989 68 E CA 1.189 57.656 56.400 0.111 0.000 0.800 68 E CB -0.386 29.403 29.700 0.149 0.000 0.746 68 E HN 0.296 nan 8.360 nan 0.000 0.452 69 L N 0.143 121.403 121.223 0.060 0.000 2.017 69 L HA -0.110 4.230 4.340 0.000 0.000 0.208 69 L C 2.104 179.011 176.870 0.061 0.000 1.073 69 L CA 2.308 57.132 54.840 -0.027 0.000 0.745 69 L CB -0.930 40.926 42.059 -0.338 0.000 0.894 69 L HN 0.142 nan 8.230 nan 0.000 0.432 70 A N -0.801 122.077 122.820 0.096 0.000 1.902 70 A HA -0.228 4.092 4.320 0.000 0.000 0.217 70 A C 1.999 179.652 177.584 0.116 0.000 1.181 70 A CA 1.918 54.082 52.037 0.212 0.000 0.623 70 A CB -0.908 18.070 19.000 -0.037 0.000 0.818 70 A HN 0.553 nan 8.150 nan 0.000 0.443 71 D N -0.765 119.631 120.400 -0.006 0.000 2.144 71 D HA -0.142 4.498 4.640 0.000 0.000 0.199 71 D C 1.967 178.129 176.300 -0.229 0.000 0.984 71 D CA 1.332 55.236 54.000 -0.159 0.000 0.834 71 D CB -0.795 39.912 40.800 -0.155 0.000 0.955 71 D HN 0.459 nan 8.370 nan 0.000 0.465 72 c N 0.987 119.568 118.600 -0.033 0.000 2.429 72 c HA -0.141 4.429 4.570 0.000 0.000 0.277 72 c C 3.002 177.115 174.090 0.038 0.000 1.262 72 c CA 2.195 58.542 56.329 0.030 0.000 1.733 72 c CB -1.174 41.358 42.510 0.036 0.000 2.010 72 c HN 0.521 nan 8.230 nan 0.000 0.483 73 T N -1.791 112.813 114.554 0.084 0.000 2.867 73 T HA -0.216 4.134 4.350 0.000 0.000 0.268 73 T C 1.908 176.806 174.700 0.329 0.000 1.057 73 T CA 1.584 63.785 62.100 0.169 0.000 1.136 73 T CB -0.788 68.264 68.868 0.306 0.000 0.874 73 T HN 0.865 nan 8.240 nan 0.000 0.466 74 W N 2.180 123.439 121.300 -0.067 0.000 2.407 74 W HA -0.030 4.630 4.660 -0.000 0.000 0.305 74 W C 0.791 177.166 176.519 -0.240 0.000 1.196 74 W CA 0.739 57.790 57.345 -0.490 0.000 1.311 74 W CB -0.444 28.593 29.460 -0.704 0.000 1.135 74 W HN 0.231 nan 8.180 nan 0.000 0.514 78 E N 0.912 120.806 120.200 -0.509 0.000 2.017 78 E HA -0.167 4.183 4.350 0.000 0.000 0.193 78 E C 1.557 177.984 176.600 -0.287 0.000 0.997 78 E CA 1.287 57.391 56.400 -0.495 0.000 0.804 78 E CB -0.143 29.170 29.700 -0.644 0.000 0.757 78 E HN 0.333 nan 8.360 nan 0.000 0.448 79 K N 0.798 121.061 120.400 -0.229 0.000 2.032 79 K HA -0.182 4.138 4.320 0.000 0.000 0.218 79 K C 2.106 178.629 176.600 -0.129 0.000 1.054 79 K CA 1.274 57.472 56.287 -0.148 0.000 0.941 79 K CB -0.601 31.840 32.500 -0.099 0.000 0.720 79 K HN 0.225 nan 8.250 nan 0.000 0.449 80 L N -0.188 120.960 121.223 -0.125 0.000 2.610 80 L HA 0.029 4.369 4.340 0.000 0.000 0.232 80 L C 1.038 177.796 176.870 -0.187 0.000 1.149 80 L CA 0.586 55.350 54.840 -0.127 0.000 0.872 80 L CB -0.592 41.414 42.059 -0.089 0.000 0.992 80 L HN 0.452 nan 8.230 nan 0.000 0.447 81 G N 0.150 108.822 108.800 -0.213 0.000 2.221 81 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 81 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 81 G C 0.347 175.064 174.900 -0.306 0.000 1.041 81 G CA 0.144 45.110 45.100 -0.223 0.000 0.807 81 G HN 0.367 nan 8.290 nan 0.000 0.502 82 c N -0.786 117.607 118.600 -0.346 0.000 2.633 82 c HA 0.699 5.269 4.570 0.000 0.000 0.345 82 c C 1.232 175.174 174.090 -0.247 0.000 1.384 82 c CA -0.732 55.342 56.329 -0.426 0.000 2.418 82 c CB -0.083 42.076 42.510 -0.585 0.000 2.425 82 c HN 0.350 nan 8.230 nan 0.000 0.705 83 F N 0.075 120.003 119.950 -0.037 0.000 2.375 83 F HA 0.399 4.926 4.527 -0.000 0.000 0.313 83 F C 0.274 176.191 175.800 0.195 0.000 1.176 83 F CA -0.714 57.322 58.000 0.060 0.000 1.142 83 F CB 0.445 39.458 39.000 0.020 0.000 1.275 83 F HN 0.543 nan 8.300 nan 0.000 0.544 84 W N 4.778 126.232 121.300 0.257 0.000 2.884 84 W HA 0.332 4.992 4.660 -0.000 0.000 0.336 84 W C -2.432 174.173 176.519 0.143 0.000 1.038 84 W CA -1.517 55.953 57.345 0.208 0.000 1.247 84 W CB 1.445 31.095 29.460 0.317 0.000 1.351 84 W HN 0.464 nan 8.180 nan 0.000 0.446 85 P HA 0.426 nan 4.420 nan 0.000 0.297 85 P C -1.321 175.859 177.300 -0.199 0.000 1.303 85 P CA -0.196 62.513 63.100 -0.651 0.000 0.753 85 P CB 1.317 32.664 31.700 -0.588 0.000 1.281 86 N N -4.280 114.316 118.700 -0.172 0.000 2.598 86 N HA 0.414 5.155 4.740 0.000 0.000 0.263 86 N C 0.242 175.762 175.510 0.016 0.000 1.254 86 N CA -0.447 52.605 53.050 0.003 0.000 0.863 86 N CB 0.622 39.159 38.487 0.083 0.000 1.586 86 N HN 0.265 nan 8.380 nan 0.000 0.491 87 A N 0.153 123.003 122.820 0.049 0.000 1.948 87 A HA -0.249 4.071 4.320 0.000 0.000 0.220 87 A C 1.889 179.526 177.584 0.088 0.000 1.177 87 A CA 2.229 54.299 52.037 0.054 0.000 0.636 87 A CB -0.951 18.082 19.000 0.055 0.000 0.815 87 A HN 0.839 nan 8.150 nan 0.000 0.449 88 E N -0.362 119.919 120.200 0.136 0.000 2.028 88 E HA -0.119 4.231 4.350 0.000 0.000 0.191 88 E C 1.932 178.638 176.600 0.176 0.000 0.988 88 E CA 1.487 57.987 56.400 0.167 0.000 0.799 88 E CB -0.628 29.226 29.700 0.257 0.000 0.755 88 E HN 0.240 nan 8.360 nan 0.000 0.447 89 V N 0.663 120.715 119.914 0.229 0.000 2.490 89 V HA -0.225 3.895 4.120 0.000 0.000 0.250 89 V C 1.404 177.646 176.094 0.246 0.000 1.061 89 V CA 2.424 64.863 62.300 0.231 0.000 1.064 89 V CB -0.474 31.491 31.823 0.236 0.000 0.670 89 V HN 0.257 nan 8.190 nan 0.000 0.461 90 D N -0.043 120.427 120.400 0.117 0.000 2.092 90 D HA -0.217 4.423 4.640 0.000 0.000 0.193 90 D C 2.325 178.694 176.300 0.114 0.000 0.994 90 D CA 1.894 55.943 54.000 0.081 0.000 0.828 90 D CB -0.306 40.506 40.800 0.019 0.000 0.963 90 D HN 0.429 nan 8.370 nan 0.000 0.450 91 R N -0.886 119.678 120.500 0.106 0.000 2.092 91 R HA -0.122 4.218 4.340 0.000 0.000 0.231 91 R C 2.271 178.618 176.300 0.078 0.000 1.119 91 R CA 0.709 56.858 56.100 0.082 0.000 0.970 91 R CB -0.425 29.920 30.300 0.075 0.000 0.864 91 R HN 0.159 nan 8.270 nan 0.000 0.440 92 F N 0.305 120.222 119.950 -0.054 0.000 2.069 92 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 92 F C 1.554 177.201 175.800 -0.255 0.000 1.113 92 F CA 1.638 59.536 58.000 -0.170 0.000 1.214 92 F CB -0.401 38.448 39.000 -0.252 0.000 0.978 92 F HN -0.051 nan 8.300 nan 0.000 0.474 93 F N -0.408 119.535 119.950 -0.012 0.000 2.234 93 F HA -0.135 4.393 4.527 0.001 0.000 0.299 93 F C 2.094 177.680 175.800 -0.357 0.000 1.087 93 F CA 0.848 58.708 58.000 -0.233 0.000 1.340 93 F CB -0.781 38.098 39.000 -0.202 0.000 1.031 93 F HN -0.013 nan 8.300 nan 0.000 0.500 94 L N -0.198 120.996 121.223 -0.047 0.000 2.083 94 L HA -0.169 4.171 4.340 0.000 0.000 0.209 94 L C 2.493 179.362 176.870 -0.003 0.000 1.083 94 L CA 1.788 56.620 54.840 -0.014 0.000 0.752 94 L CB -1.023 41.052 42.059 0.028 0.000 0.899 94 L HN 0.089 nan 8.230 nan 0.000 0.433 95 A N -1.497 121.266 122.820 -0.094 0.000 1.873 95 A HA -0.142 4.178 4.320 0.000 0.000 0.215 95 A C 2.284 179.820 177.584 -0.081 0.000 1.186 95 A CA 1.829 53.799 52.037 -0.112 0.000 0.616 95 A CB -0.971 17.904 19.000 -0.207 0.000 0.823 95 A HN 0.223 nan 8.150 nan 0.000 0.442 96 V N -0.165 119.639 119.914 -0.184 0.000 2.343 96 V HA -0.306 3.814 4.120 0.000 0.000 0.247 96 V C 2.302 178.626 176.094 0.385 0.000 1.051 96 V CA 2.280 64.600 62.300 0.034 0.000 1.036 96 V CB -1.164 30.512 31.823 -0.245 0.000 0.654 96 V HN 0.718 nan 8.190 nan 0.000 0.451 97 H N -0.232 119.022 119.070 0.305 0.000 2.326 97 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 97 H C 2.378 177.848 175.328 0.237 0.000 1.081 97 H CA 0.891 57.191 56.048 0.419 0.000 1.334 97 H CB -0.251 29.733 29.762 0.372 0.000 1.385 97 H HN 0.519 nan 8.280 nan 0.000 0.504 98 G N 0.264 109.223 108.800 0.266 0.000 2.470 98 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 98 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 98 G C 1.703 176.634 174.900 0.052 0.000 1.121 98 G CA 0.299 45.480 45.100 0.136 0.000 0.766 98 G HN 0.273 nan 8.290 nan 0.000 0.553 99 R N -1.587 118.905 120.500 -0.013 0.000 2.164 99 R HA 0.165 4.505 4.340 0.000 0.000 0.198 99 R C 1.827 177.919 176.300 -0.348 0.000 1.028 99 R CA 0.166 56.139 56.100 -0.212 0.000 1.083 99 R CB 0.154 30.211 30.300 -0.405 0.000 1.026 99 R HN 0.421 nan 8.270 nan 0.000 0.514 100 Y N -1.099 119.044 120.300 -0.262 0.000 2.436 100 Y HA 0.163 4.714 4.550 0.001 0.000 0.288 100 Y C 0.286 175.830 175.900 -0.594 0.000 1.112 100 Y CA 0.348 58.044 58.100 -0.672 0.000 1.220 100 Y CB 0.483 38.132 38.460 -1.352 0.000 1.073 100 Y HN -0.112 nan 8.280 nan 0.000 0.552 101 F N 0.936 121.071 119.950 0.310 0.000 2.438 101 F HA 0.411 4.939 4.527 0.001 0.000 0.315 101 F C 0.129 176.017 175.800 0.147 0.000 1.258 101 F CA -1.115 57.004 58.000 0.197 0.000 1.180 101 F CB 0.292 39.419 39.000 0.212 0.000 1.412 101 F HN -0.285 nan 8.300 nan 0.000 0.544 102 R N 0.276 120.910 120.500 0.224 0.000 2.338 102 R HA 0.480 4.820 4.340 0.000 0.000 0.317 102 R C 0.420 176.792 176.300 0.120 0.000 0.968 102 R CA -0.007 56.187 56.100 0.156 0.000 0.849 102 R CB 0.870 31.233 30.300 0.105 0.000 1.128 102 R HN 0.442 nan 8.270 nan 0.000 0.448 103 S N 1.229 116.993 115.700 0.107 0.000 3.672 103 S HA -0.161 4.309 4.470 0.000 0.000 0.319 103 S C -0.137 174.506 174.600 0.073 0.000 1.151 103 S CA 0.547 58.793 58.200 0.077 0.000 0.911 103 S CB -1.989 61.241 63.200 0.051 0.000 0.939 103 S HN 0.659 nan 8.310 nan 0.000 0.524 104 c N 3.026 121.687 118.600 0.102 0.000 2.499 104 c HA 0.500 5.070 4.570 0.000 0.000 0.386 104 c C -0.647 173.503 174.090 0.100 0.000 1.293 104 c CA -1.122 55.254 56.329 0.078 0.000 1.884 104 c CB -0.324 42.246 42.510 0.100 0.000 2.509 104 c HN 0.427 nan 8.230 nan 0.000 0.566 105 P HA 0.436 nan 4.420 nan 0.000 0.274 105 P C -0.791 176.579 177.300 0.116 0.000 1.246 105 P CA -0.277 62.867 63.100 0.075 0.000 0.795 105 P CB 0.443 32.169 31.700 0.043 0.000 1.006 106 I N 0.728 121.351 120.570 0.088 0.000 2.328 106 I HA 0.134 4.304 4.170 0.000 0.000 0.287 106 I C 1.077 177.232 176.117 0.063 0.000 1.012 106 I CA -0.587 60.764 61.300 0.085 0.000 1.195 106 I CB 1.112 39.143 38.000 0.052 0.000 1.350 106 I HN 0.458 nan 8.210 nan 0.000 0.464 107 S N 0.000 115.743 115.700 0.073 0.000 0.000 107 S HA 0.000 4.470 4.470 0.000 0.000 0.000 107 S CA 0.000 58.231 58.200 0.052 0.000 0.000 107 S CB 0.000 63.233 63.200 0.056 0.000 0.000 107 S HN 0.000 nan 8.310 nan 0.000 0.000