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 2qp1_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.668 120.874 120.200 0.009 0.000 2.079 2 E HA 0.047 4.397 4.350 0.000 0.000 0.191 2 E C 0.184 176.795 176.600 0.017 0.000 0.961 2 E CA 1.214 57.624 56.400 0.016 0.000 0.823 2 E CB 0.118 29.829 29.700 0.018 0.000 0.789 2 E HN 0.874 nan 8.360 nan 0.000 0.459 3 T N 1.955 116.515 114.554 0.011 0.000 1.466 3 T HA -0.169 4.181 4.350 0.000 0.000 0.655 3 T C 0.022 174.731 174.700 0.016 0.000 0.958 3 T CA 0.228 62.333 62.100 0.008 0.000 3.476 3 T CB -1.495 67.376 68.868 0.005 0.000 1.980 3 T HN 0.180 nan 8.240 nan 0.000 0.368 4 I N 2.149 122.728 120.570 0.016 0.000 3.204 4 I HA 1.002 5.172 4.170 0.000 0.000 0.313 4 I C 0.076 176.197 176.117 0.007 0.000 1.082 4 I CA -0.869 60.443 61.300 0.020 0.000 1.033 4 I CB 1.932 39.950 38.000 0.031 0.000 1.304 4 I HN 0.835 nan 8.210 nan 0.000 0.536 5 A N 1.861 124.682 122.820 0.000 0.000 2.513 5 A HA 0.728 5.048 4.320 0.000 0.000 0.296 5 A C -1.121 176.449 177.584 -0.023 0.000 1.052 5 A CA -0.844 51.188 52.037 -0.009 0.000 0.714 5 A CB 1.124 20.124 19.000 0.000 0.000 1.279 5 A HN 0.790 nan 8.150 nan 0.000 0.397 6 K N 1.983 122.365 120.400 -0.031 0.000 2.375 6 K HA 0.581 4.901 4.320 0.000 0.000 0.249 6 K C -1.345 175.262 176.600 0.012 0.000 0.942 6 K CA -0.863 55.401 56.287 -0.038 0.000 0.806 6 K CB 2.124 34.576 32.500 -0.081 0.000 1.227 6 K HN 0.653 nan 8.250 nan 0.000 0.430 7 H N 3.167 122.204 119.070 -0.055 0.000 2.572 7 H HA 0.241 4.797 4.556 0.000 0.000 0.248 7 H C -0.778 174.568 175.328 0.029 0.000 1.397 7 H CA -0.583 55.458 56.048 -0.013 0.000 1.319 7 H CB 0.268 30.025 29.762 -0.009 0.000 1.452 7 H HN 0.511 nan 8.280 nan 0.000 0.535 8 R N 2.400 123.005 120.500 0.175 0.000 2.590 8 R HA 0.054 4.394 4.340 0.000 0.000 0.274 8 R C -0.036 176.521 176.300 0.428 0.000 1.061 8 R CA -0.123 56.076 56.100 0.164 0.000 1.081 8 R CB 0.305 30.529 30.300 -0.127 0.000 0.984 8 R HN 0.701 nan 8.270 nan 0.000 0.448 9 H N -1.147 118.237 119.070 0.523 0.000 2.765 9 H HA -0.153 4.403 4.556 0.000 0.000 0.332 9 H C -0.617 174.824 175.328 0.188 0.000 1.180 9 H CA 0.460 56.660 56.048 0.255 0.000 1.142 9 H CB -1.178 28.699 29.762 0.191 0.000 1.576 9 H HN 0.778 nan 8.280 nan 0.000 0.420 10 A N 2.941 125.830 122.820 0.115 0.000 2.457 10 A HA 0.171 4.491 4.320 0.000 0.000 0.298 10 A C 1.231 178.800 177.584 -0.026 0.000 1.288 10 A CA -0.427 51.555 52.037 -0.091 0.000 0.956 10 A CB 0.135 18.972 19.000 -0.273 0.000 1.135 10 A HN 0.326 nan 8.150 nan 0.000 0.535 11 R N 2.427 122.950 120.500 0.038 0.000 4.874 11 R HA 0.019 4.359 4.340 0.000 0.000 0.173 11 R C 0.691 176.985 176.300 -0.009 0.000 2.034 11 R CA 0.798 56.917 56.100 0.031 0.000 1.630 11 R CB -0.778 29.554 30.300 0.054 0.000 1.372 11 R HN 0.762 nan 8.270 nan 0.000 0.843 12 S N -1.335 114.343 115.700 -0.038 0.000 3.829 12 S HA 0.188 4.658 4.470 0.000 0.000 0.201 12 S C 0.545 175.121 174.600 -0.041 0.000 1.005 12 S CA 0.670 58.843 58.200 -0.045 0.000 0.935 12 S CB 0.321 63.477 63.200 -0.072 0.000 1.181 12 S HN 0.530 nan 8.310 nan 0.000 0.622 13 S N -0.214 115.452 115.700 -0.056 0.000 3.178 13 S HA 0.777 5.247 4.470 0.000 0.000 0.300 13 S C 0.251 174.811 174.600 -0.067 0.000 1.242 13 S CA 0.365 58.535 58.200 -0.050 0.000 1.291 13 S CB 0.444 63.621 63.200 -0.038 0.000 1.484 13 S HN 1.359 nan 8.310 nan 0.000 0.468 14 A N 0.784 123.572 122.820 -0.054 0.000 1.749 14 A HA 0.375 4.695 4.320 0.000 0.000 0.187 14 A C 1.704 179.267 177.584 -0.035 0.000 1.742 14 A CA 0.859 52.862 52.037 -0.057 0.000 1.133 14 A CB -1.034 17.932 19.000 -0.057 0.000 0.996 14 A HN 0.982 nan 8.150 nan 0.000 0.585 15 Q N 0.456 120.241 119.800 -0.025 0.000 2.482 15 Q HA 0.118 4.458 4.340 0.000 0.000 0.209 15 Q C 0.981 176.973 176.000 -0.013 0.000 0.961 15 Q CA 1.333 57.127 55.803 -0.013 0.000 0.945 15 Q CB -0.140 28.592 28.738 -0.009 0.000 1.012 15 Q HN 0.605 nan 8.270 nan 0.000 0.515 16 K N -0.043 120.345 120.400 -0.020 0.000 2.334 16 K HA 0.086 4.406 4.320 0.000 0.000 0.195 16 K C 1.645 178.232 176.600 -0.022 0.000 1.045 16 K CA 0.583 56.859 56.287 -0.018 0.000 1.004 16 K CB 0.651 33.139 32.500 -0.020 0.000 0.837 16 K HN 0.043 nan 8.250 nan 0.000 0.510 17 V N 2.425 122.321 119.914 -0.031 0.000 2.374 17 V HA -0.126 3.994 4.120 0.000 0.000 0.241 17 V C 2.011 178.093 176.094 -0.020 0.000 1.034 17 V CA 1.215 63.492 62.300 -0.037 0.000 1.037 17 V CB -0.463 31.323 31.823 -0.062 0.000 0.682 17 V HN 0.321 nan 8.190 nan 0.000 0.463 18 R N 0.770 121.263 120.500 -0.012 0.000 2.362 18 R HA -0.036 4.304 4.340 0.000 0.000 0.204 18 R C 1.547 177.854 176.300 0.011 0.000 1.088 18 R CA 0.781 56.887 56.100 0.010 0.000 1.121 18 R CB -0.390 29.923 30.300 0.022 0.000 0.954 18 R HN 0.452 nan 8.270 nan 0.000 0.478 19 L N -0.645 120.579 121.223 0.003 0.000 2.470 19 L HA 0.118 4.458 4.340 0.000 0.000 0.219 19 L C 1.717 178.591 176.870 0.007 0.000 1.071 19 L CA 0.575 55.417 54.840 0.004 0.000 0.850 19 L CB 0.626 42.685 42.059 -0.000 0.000 1.040 19 L HN 0.075 nan 8.230 nan 0.000 0.475 20 V N -0.694 119.222 119.914 0.004 0.000 3.085 20 V HA 0.309 4.429 4.120 0.000 0.000 0.245 20 V C 1.954 178.054 176.094 0.011 0.000 1.114 20 V CA 0.838 63.142 62.300 0.006 0.000 1.108 20 V CB 0.473 32.296 31.823 0.001 0.000 0.798 20 V HN 0.344 nan 8.190 nan 0.000 0.471 21 A N -0.061 122.765 122.820 0.010 0.000 2.215 21 A HA -0.007 4.313 4.320 0.000 0.000 0.208 21 A C 1.070 178.674 177.584 0.034 0.000 1.296 21 A CA 1.332 53.380 52.037 0.019 0.000 0.918 21 A CB -0.698 18.312 19.000 0.015 0.000 0.806 21 A HN 0.699 nan 8.150 nan 0.000 0.490 22 D N -0.955 119.462 120.400 0.027 0.000 2.455 22 D HA 0.096 4.736 4.640 0.000 0.000 0.228 22 D C 1.548 177.863 176.300 0.026 0.000 1.070 22 D CA 0.140 54.157 54.000 0.029 0.000 0.881 22 D CB -0.043 40.771 40.800 0.024 0.000 1.087 22 D HN 0.426 nan 8.370 nan 0.000 0.498 23 L N 0.316 121.553 121.223 0.023 0.000 2.291 23 L HA 0.085 4.425 4.340 0.000 0.000 0.214 23 L C 1.874 178.759 176.870 0.025 0.000 1.120 23 L CA 0.639 55.493 54.840 0.023 0.000 0.799 23 L CB -0.254 41.819 42.059 0.023 0.000 0.925 23 L HN 0.043 nan 8.230 nan 0.000 0.446 24 I N -0.631 119.955 120.570 0.026 0.000 2.272 24 I HA -0.103 4.067 4.170 0.000 0.000 0.235 24 I C 1.427 177.562 176.117 0.031 0.000 1.071 24 I CA 0.011 61.328 61.300 0.027 0.000 1.374 24 I CB -0.063 37.952 38.000 0.026 0.000 1.121 24 I HN 0.092 nan 8.210 nan 0.000 0.420 25 R N 1.651 122.174 120.500 0.038 0.000 3.958 25 R HA -0.208 4.132 4.340 0.000 0.000 0.186 25 R C 0.806 177.125 176.300 0.032 0.000 0.520 25 R CA 0.983 57.109 56.100 0.043 0.000 0.917 25 R CB -0.608 29.720 30.300 0.047 0.000 1.014 25 R HN 0.733 nan 8.270 nan 0.000 0.296 26 G N 3.780 112.598 108.800 0.031 0.000 5.005 26 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 26 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 26 G C -0.661 174.252 174.900 0.021 0.000 1.536 26 G CA 0.055 45.169 45.100 0.024 0.000 1.060 26 G HN 0.587 nan 8.290 nan 0.000 0.683 27 K N 2.775 123.188 120.400 0.021 0.000 2.110 27 K HA -0.047 4.273 4.320 0.000 0.000 0.246 27 K C 1.320 177.932 176.600 0.020 0.000 1.338 27 K CA 1.325 57.623 56.287 0.020 0.000 1.363 27 K CB -0.393 32.120 32.500 0.021 0.000 0.786 27 K HN 0.690 nan 8.250 nan 0.000 0.466 28 K N -0.400 120.011 120.400 0.018 0.000 2.076 28 K HA -0.304 4.016 4.320 0.000 0.000 0.110 28 K C 1.312 177.923 176.600 0.018 0.000 1.313 28 K CA 1.650 57.947 56.287 0.017 0.000 0.536 28 K CB -1.246 31.264 32.500 0.017 0.000 0.519 28 K HN 0.327 nan 8.250 nan 0.000 0.982 29 V N -2.030 117.895 119.914 0.017 0.000 3.744 29 V HA -0.066 4.054 4.120 0.000 0.000 0.183 29 V C 2.011 178.113 176.094 0.014 0.000 1.397 29 V CA 1.056 63.365 62.300 0.016 0.000 1.244 29 V CB 0.214 32.046 31.823 0.015 0.000 1.227 29 V HN 0.637 nan 8.190 nan 0.000 0.569 30 S N 0.438 116.146 115.700 0.014 0.000 2.359 30 S HA -0.285 4.185 4.470 0.000 0.000 0.223 30 S C 1.825 176.436 174.600 0.018 0.000 1.039 30 S CA 1.903 60.111 58.200 0.014 0.000 1.042 30 S CB -0.315 62.895 63.200 0.015 0.000 0.915 30 S HN 0.461 nan 8.310 nan 0.000 0.439 31 Q N 0.922 120.736 119.800 0.023 0.000 2.050 31 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 31 Q C 2.595 178.613 176.000 0.030 0.000 0.980 31 Q CA 1.549 57.370 55.803 0.030 0.000 0.840 31 Q CB -0.792 27.962 28.738 0.028 0.000 0.898 31 Q HN 0.569 nan 8.270 nan 0.000 0.424 32 A N 0.715 123.549 122.820 0.024 0.000 1.986 32 A HA -0.183 4.137 4.320 0.000 0.000 0.220 32 A C 2.143 179.737 177.584 0.017 0.000 1.171 32 A CA 1.293 53.344 52.037 0.022 0.000 0.640 32 A CB -0.671 18.341 19.000 0.020 0.000 0.811 32 A HN 0.384 nan 8.150 nan 0.000 0.451 33 L N -1.029 120.200 121.223 0.010 0.000 2.131 33 L HA -0.088 4.252 4.340 0.000 0.000 0.206 33 L C 1.663 178.524 176.870 -0.015 0.000 1.087 33 L CA 1.280 56.117 54.840 -0.006 0.000 0.767 33 L CB -0.275 41.777 42.059 -0.010 0.000 0.917 33 L HN 0.250 nan 8.230 nan 0.000 0.441 34 D N 0.078 120.484 120.400 0.011 0.000 2.221 34 D HA -0.209 4.431 4.640 0.000 0.000 0.204 34 D C 2.132 178.480 176.300 0.081 0.000 0.982 34 D CA 1.129 55.154 54.000 0.042 0.000 0.857 34 D CB 0.035 40.886 40.800 0.085 0.000 0.934 34 D HN 0.269 nan 8.370 nan 0.000 0.475 35 I N 0.184 120.792 120.570 0.063 0.000 2.094 35 I HA -0.207 3.963 4.170 0.000 0.000 0.234 35 I C 2.315 178.463 176.117 0.052 0.000 1.063 35 I CA 0.636 61.982 61.300 0.078 0.000 1.328 35 I CB -1.220 36.810 38.000 0.050 0.000 1.058 35 I HN 0.021 nan 8.210 nan 0.000 0.400 36 L N 0.975 122.203 121.223 0.009 0.000 2.010 36 L HA -0.267 4.073 4.340 0.000 0.000 0.219 36 L C 2.802 179.635 176.870 -0.063 0.000 1.077 36 L CA 2.722 57.552 54.840 -0.015 0.000 0.773 36 L CB -2.061 39.983 42.059 -0.024 0.000 0.892 36 L HN 0.486 nan 8.230 nan 0.000 0.436 37 T N -4.138 110.326 114.554 -0.150 0.000 2.918 37 T HA -0.262 4.088 4.350 0.000 0.000 0.271 37 T C 0.803 175.200 174.700 -0.504 0.000 1.104 37 T CA 1.311 63.200 62.100 -0.352 0.000 1.114 37 T CB -0.611 67.954 68.868 -0.505 0.000 0.855 37 T HN 0.410 nan 8.240 nan 0.000 0.518 38 Y N 1.131 121.433 120.300 0.004 0.000 2.517 38 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 38 Y C -0.192 175.710 175.900 0.003 0.000 0.917 38 Y CA -1.147 56.955 58.100 0.003 0.000 1.131 38 Y CB 0.938 39.400 38.460 0.003 0.000 1.175 38 Y HN 0.098 nan 8.280 nan 0.000 0.620 39 T N 0.063 114.682 114.554 0.108 0.000 3.089 39 T HA 0.068 4.418 4.350 0.000 0.000 0.340 39 T C -0.414 174.312 174.700 0.044 0.000 1.008 39 T CA -1.023 61.118 62.100 0.068 0.000 1.096 39 T CB -0.077 68.817 68.868 0.043 0.000 1.024 39 T HN 0.360 nan 8.240 nan 0.000 0.477 40 N N 2.678 121.407 118.700 0.048 0.000 2.736 40 N HA 0.079 4.819 4.740 0.000 0.000 0.307 40 N C -0.494 175.027 175.510 0.018 0.000 1.212 40 N CA -0.087 52.982 53.050 0.032 0.000 1.158 40 N CB -0.148 38.359 38.487 0.034 0.000 1.460 40 N HN 0.520 nan 8.380 nan 0.000 0.514 41 K N 0.612 121.018 120.400 0.011 0.000 2.571 41 K HA 0.065 4.385 4.320 0.000 0.000 0.252 41 K C 0.248 176.845 176.600 -0.005 0.000 0.956 41 K CA -0.813 55.476 56.287 0.003 0.000 0.822 41 K CB 2.121 34.622 32.500 0.003 0.000 1.286 41 K HN 0.072 nan 8.250 nan 0.000 0.439 42 K N 2.385 122.780 120.400 -0.008 0.000 2.056 42 K HA -0.318 4.002 4.320 0.000 0.000 0.225 42 K C 1.609 178.195 176.600 -0.024 0.000 1.053 42 K CA 2.798 59.077 56.287 -0.014 0.000 0.966 42 K CB -0.476 32.014 32.500 -0.017 0.000 0.735 42 K HN 0.745 nan 8.250 nan 0.000 0.455 43 A N 0.134 122.936 122.820 -0.030 0.000 2.093 43 A HA -0.153 4.167 4.320 0.000 0.000 0.222 43 A C 2.252 179.816 177.584 -0.034 0.000 1.162 43 A CA 2.402 54.414 52.037 -0.042 0.000 0.655 43 A CB -1.133 17.845 19.000 -0.037 0.000 0.805 43 A HN 0.620 nan 8.150 nan 0.000 0.461 44 A N 0.119 122.927 122.820 -0.020 0.000 1.829 44 A HA -0.063 4.257 4.320 0.000 0.000 0.216 44 A C 2.341 179.914 177.584 -0.018 0.000 1.207 44 A CA 2.819 54.847 52.037 -0.016 0.000 0.622 44 A CB -1.570 17.424 19.000 -0.010 0.000 0.846 44 A HN 1.252 nan 8.150 nan 0.000 0.447 45 V N -0.709 119.196 119.914 -0.017 0.000 2.363 45 V HA -0.349 3.771 4.120 0.000 0.000 0.254 45 V C 2.282 178.376 176.094 0.000 0.000 1.074 45 V CA 2.343 64.636 62.300 -0.010 0.000 1.069 45 V CB -1.543 30.277 31.823 -0.006 0.000 0.659 45 V HN 0.496 nan 8.190 nan 0.000 0.455 46 L N 1.028 122.242 121.223 -0.015 0.000 1.925 46 L HA -0.112 4.228 4.340 0.000 0.000 0.215 46 L C 2.836 179.707 176.870 0.001 0.000 1.082 46 L CA 2.237 57.062 54.840 -0.024 0.000 0.764 46 L CB -1.392 40.592 42.059 -0.124 0.000 0.887 46 L HN 0.447 nan 8.230 nan 0.000 0.432 47 V N -1.055 118.843 119.914 -0.026 0.000 2.439 47 V HA -0.311 3.809 4.120 0.000 0.000 0.253 47 V C 2.599 178.696 176.094 0.004 0.000 1.074 47 V CA 2.302 64.595 62.300 -0.011 0.000 1.076 47 V CB -0.911 30.902 31.823 -0.017 0.000 0.664 47 V HN 0.485 nan 8.190 nan 0.000 0.461 48 K N 1.176 121.575 120.400 -0.000 0.000 1.991 48 K HA -0.201 4.119 4.320 0.000 0.000 0.212 48 K C 2.223 178.828 176.600 0.008 0.000 1.049 48 K CA 2.287 58.572 56.287 -0.003 0.000 0.932 48 K CB -0.538 31.954 32.500 -0.014 0.000 0.717 48 K HN 0.540 nan 8.250 nan 0.000 0.441 49 K N -0.105 120.308 120.400 0.023 0.000 2.002 49 K HA -0.086 4.234 4.320 0.000 0.000 0.209 49 K C 1.985 178.607 176.600 0.037 0.000 1.048 49 K CA 1.637 57.943 56.287 0.032 0.000 0.930 49 K CB -0.291 32.243 32.500 0.056 0.000 0.714 49 K HN 0.019 nan 8.250 nan 0.000 0.438 50 V N 1.881 121.831 119.914 0.061 0.000 2.439 50 V HA -0.264 3.856 4.120 0.000 0.000 0.253 50 V C 2.198 178.307 176.094 0.024 0.000 1.074 50 V CA 1.482 63.813 62.300 0.052 0.000 1.076 50 V CB -0.535 31.326 31.823 0.064 0.000 0.664 50 V HN 0.266 nan 8.190 nan 0.000 0.461 51 L N 1.329 122.563 121.223 0.019 0.000 2.007 51 L HA -0.106 4.234 4.340 0.000 0.000 0.205 51 L C 2.498 179.375 176.870 0.011 0.000 1.073 51 L CA 2.207 57.055 54.840 0.013 0.000 0.744 51 L CB -0.823 41.242 42.059 0.010 0.000 0.898 51 L HN 0.608 nan 8.230 nan 0.000 0.435 52 E N -1.770 118.435 120.200 0.008 0.000 2.520 52 E HA -0.107 4.243 4.350 0.000 0.000 0.201 52 E C 1.578 178.183 176.600 0.008 0.000 1.122 52 E CA 0.788 57.191 56.400 0.005 0.000 0.896 52 E CB -0.168 29.532 29.700 -0.001 0.000 0.891 52 E HN 0.392 nan 8.360 nan 0.000 0.533 53 S N -0.711 114.995 115.700 0.011 0.000 2.527 53 S HA 0.276 4.746 4.470 0.000 0.000 0.227 53 S C 1.785 176.392 174.600 0.013 0.000 1.059 53 S CA 0.384 58.590 58.200 0.010 0.000 0.919 53 S CB 0.233 63.436 63.200 0.006 0.000 0.805 53 S HN 0.449 nan 8.310 nan 0.000 0.500 54 A N 0.996 123.825 122.820 0.014 0.000 1.903 54 A HA 0.196 4.516 4.320 0.000 0.000 0.213 54 A C 1.843 179.438 177.584 0.018 0.000 1.185 54 A CA 0.697 52.743 52.037 0.015 0.000 0.628 54 A CB -0.646 18.363 19.000 0.015 0.000 0.830 54 A HN 0.473 nan 8.150 nan 0.000 0.446 55 I N 0.176 120.756 120.570 0.017 0.000 2.423 55 I HA -0.214 3.957 4.170 0.000 0.000 0.254 55 I C 2.487 178.618 176.117 0.023 0.000 1.151 55 I CA 1.024 62.334 61.300 0.018 0.000 1.421 55 I CB -0.260 37.748 38.000 0.013 0.000 1.079 55 I HN 0.320 nan 8.210 nan 0.000 0.431 56 A N 0.206 123.041 122.820 0.025 0.000 1.840 56 A HA -0.201 4.119 4.320 0.000 0.000 0.214 56 A C 2.080 179.699 177.584 0.058 0.000 1.198 56 A CA 1.914 53.973 52.037 0.037 0.000 0.608 56 A CB -1.106 17.912 19.000 0.031 0.000 0.839 56 A HN 0.568 nan 8.150 nan 0.000 0.443 57 N N 0.485 119.213 118.700 0.047 0.000 2.430 57 N HA -0.082 4.658 4.740 0.000 0.000 0.186 57 N C 1.675 177.200 175.510 0.026 0.000 1.032 57 N CA 0.732 53.806 53.050 0.040 0.000 0.893 57 N CB -0.193 38.306 38.487 0.019 0.000 0.957 57 N HN 0.532 nan 8.380 nan 0.000 0.442 58 A N 1.133 123.970 122.820 0.028 0.000 1.968 58 A HA -0.104 4.216 4.320 0.000 0.000 0.217 58 A C 2.047 179.648 177.584 0.027 0.000 1.169 58 A CA 1.029 53.079 52.037 0.021 0.000 0.638 58 A CB 0.055 19.067 19.000 0.020 0.000 0.812 58 A HN 0.132 nan 8.150 nan 0.000 0.446 59 E N -0.546 119.682 120.200 0.045 0.000 2.034 59 E HA 0.026 4.376 4.350 0.000 0.000 0.192 59 E C 0.908 177.563 176.600 0.091 0.000 0.963 59 E CA 0.113 56.548 56.400 0.058 0.000 0.831 59 E CB -0.938 28.796 29.700 0.058 0.000 0.801 59 E HN 0.781 nan 8.360 nan 0.000 0.463 60 H N 1.096 120.165 119.070 -0.001 0.000 2.654 60 H HA -0.069 4.487 4.556 0.000 0.000 0.376 60 H C 0.568 175.895 175.328 -0.002 0.000 1.503 60 H CA 0.652 56.699 56.048 -0.002 0.000 1.464 60 H CB 0.543 30.303 29.762 -0.003 0.000 1.565 60 H HN 0.074 nan 8.280 nan 0.000 0.614 61 N N -0.707 117.577 118.700 -0.694 0.000 2.635 61 N HA -0.296 4.444 4.740 0.000 0.000 0.174 61 N C -1.147 174.249 175.510 -0.191 0.000 0.435 61 N CA 2.229 55.010 53.050 -0.449 0.000 1.657 61 N CB -1.022 37.304 38.487 -0.267 0.000 1.371 61 N HN 0.683 nan 8.380 nan 0.000 0.396 62 D N 1.332 121.669 120.400 -0.105 0.000 2.375 62 D HA 0.565 5.205 4.640 0.000 0.000 0.247 62 D C 0.886 177.171 176.300 -0.026 0.000 1.061 62 D CA 0.319 54.286 54.000 -0.055 0.000 0.834 62 D CB 1.506 42.281 40.800 -0.043 0.000 1.247 62 D HN 0.909 nan 8.370 nan 0.000 0.489 63 G N 0.252 109.044 108.800 -0.015 0.000 2.525 63 G HA2 0.508 4.468 3.960 0.000 0.000 0.685 63 G HA3 0.508 4.468 3.960 0.000 0.000 0.685 63 G C -1.453 173.452 174.900 0.008 0.000 1.290 63 G CA -0.276 44.824 45.100 -0.001 0.000 0.915 63 G HN 1.156 nan 8.290 nan 0.000 0.548 64 A N -0.436 122.391 122.820 0.013 0.000 2.590 64 A HA 0.799 5.119 4.320 0.000 0.000 0.294 64 A C -0.353 177.241 177.584 0.016 0.000 1.046 64 A CA 1.178 53.226 52.037 0.018 0.000 0.684 64 A CB 1.414 20.424 19.000 0.015 0.000 1.279 64 A HN 2.865 nan 8.150 nan 0.000 0.415 65 D N -0.391 120.019 120.400 0.017 0.000 10.741 65 D HA -0.156 4.484 4.640 0.000 0.000 0.335 65 D C 0.718 177.026 176.300 0.014 0.000 3.086 65 D CA 1.068 55.076 54.000 0.014 0.000 2.694 65 D CB 0.047 40.854 40.800 0.012 0.000 1.174 65 D HN 1.320 nan 8.370 nan 0.000 0.923 66 I N -0.021 120.557 120.570 0.013 0.000 2.810 66 I HA 0.058 4.228 4.170 0.000 0.000 0.262 66 I C 1.666 177.791 176.117 0.012 0.000 1.131 66 I CA 0.668 61.976 61.300 0.013 0.000 1.453 66 I CB -0.893 37.114 38.000 0.012 0.000 1.161 66 I HN 0.290 nan 8.210 nan 0.000 0.444 67 D N 2.640 123.047 120.400 0.011 0.000 2.315 67 D HA -0.177 4.463 4.640 0.000 0.000 0.211 67 D C 0.715 177.021 176.300 0.011 0.000 0.977 67 D CA 1.504 55.511 54.000 0.011 0.000 0.894 67 D CB 0.011 40.817 40.800 0.010 0.000 0.910 67 D HN 0.643 nan 8.370 nan 0.000 0.490 68 D N -0.312 120.095 120.400 0.011 0.000 2.427 68 D HA 0.028 4.668 4.640 0.000 0.000 0.224 68 D C 0.307 176.614 176.300 0.011 0.000 1.157 68 D CA -0.319 53.688 54.000 0.010 0.000 0.828 68 D CB 0.119 40.925 40.800 0.010 0.000 0.974 68 D HN 0.025 nan 8.370 nan 0.000 0.498 69 L N 0.649 121.880 121.223 0.013 0.000 2.313 69 L HA 0.537 4.877 4.340 0.000 0.000 0.268 69 L C -0.024 176.855 176.870 0.015 0.000 1.010 69 L CA -0.742 54.107 54.840 0.014 0.000 0.814 69 L CB 1.825 43.893 42.059 0.015 0.000 1.304 69 L HN 0.040 nan 8.230 nan 0.000 0.441 70 K N -0.223 120.188 120.400 0.017 0.000 2.589 70 K HA 0.340 4.660 4.320 0.000 0.000 0.253 70 K C -1.035 175.578 176.600 0.023 0.000 0.974 70 K CA -0.732 55.566 56.287 0.019 0.000 0.835 70 K CB 1.660 34.170 32.500 0.017 0.000 1.272 70 K HN 0.215 nan 8.250 nan 0.000 0.444 71 V N 4.726 124.656 119.914 0.026 0.000 2.427 71 V HA -0.105 4.015 4.120 0.000 0.000 0.240 71 V C 1.305 177.422 176.094 0.038 0.000 1.128 71 V CA 1.464 63.785 62.300 0.034 0.000 1.262 71 V CB -1.113 30.732 31.823 0.036 0.000 1.277 71 V HN 1.005 nan 8.190 nan 0.000 0.482 72 T N 2.724 117.300 114.554 0.037 0.000 2.803 72 T HA -0.035 4.315 4.350 0.000 0.000 0.269 72 T C 0.752 175.479 174.700 0.045 0.000 1.052 72 T CA 0.949 63.069 62.100 0.034 0.000 1.136 72 T CB 0.087 68.972 68.868 0.029 0.000 0.864 72 T HN 0.497 nan 8.240 nan 0.000 0.467 73 K N 0.002 120.446 120.400 0.073 0.000 2.542 73 K HA 0.706 5.026 4.320 0.000 0.000 0.259 73 K C -1.487 175.227 176.600 0.189 0.000 0.932 73 K CA -0.804 55.552 56.287 0.116 0.000 0.820 73 K CB 2.727 35.293 32.500 0.110 0.000 1.345 73 K HN 0.370 nan 8.250 nan 0.000 0.432 74 I N 2.698 123.427 120.570 0.265 0.000 2.842 74 I HA 0.732 4.902 4.170 0.000 0.000 0.297 74 I C -1.902 174.485 176.117 0.449 0.000 1.380 74 I CA -0.829 60.631 61.300 0.268 0.000 1.018 74 I CB 1.512 39.581 38.000 0.116 0.000 1.311 74 I HN 0.606 nan 8.210 nan 0.000 0.439 75 F N 5.401 125.358 119.950 0.012 0.000 2.843 75 F HA 0.609 5.136 4.527 0.000 0.000 0.323 75 F C -1.870 173.938 175.800 0.013 0.000 1.142 75 F CA -0.941 57.064 58.000 0.009 0.000 0.925 75 F CB -0.016 38.989 39.000 0.009 0.000 1.277 75 F HN 0.296 nan 8.300 nan 0.000 0.446 76 V N -1.002 118.926 119.914 0.023 0.000 2.960 76 V HA 0.964 5.084 4.120 0.000 0.000 0.315 76 V C -1.546 174.570 176.094 0.036 0.000 1.087 76 V CA -0.543 61.715 62.300 -0.071 0.000 0.982 76 V CB 1.990 33.776 31.823 -0.062 0.000 1.039 76 V HN 0.862 nan 8.190 nan 0.000 0.437 77 D N 0.702 121.094 120.400 -0.013 0.000 2.738 77 D HA 0.374 5.014 4.640 0.000 0.000 0.237 77 D C -0.878 175.352 176.300 -0.116 0.000 1.123 77 D CA -0.521 53.488 54.000 0.014 0.000 0.856 77 D CB 1.786 42.649 40.800 0.106 0.000 1.552 77 D HN 0.770 nan 8.370 nan 0.000 0.480 78 E N 0.913 121.063 120.200 -0.084 0.000 2.868 78 E HA 0.240 4.590 4.350 0.000 0.000 0.246 78 E C 0.322 176.779 176.600 -0.238 0.000 0.962 78 E CA 0.218 56.542 56.400 -0.127 0.000 0.955 78 E CB 0.348 30.012 29.700 -0.060 0.000 0.903 78 E HN 0.455 nan 8.360 nan 0.000 0.524 79 G N 4.200 112.781 108.800 -0.365 0.000 2.462 79 G HA2 0.333 4.293 3.960 0.000 0.000 0.319 79 G HA3 0.333 4.293 3.960 0.000 0.000 0.319 79 G C -2.505 172.286 174.900 -0.181 0.000 1.171 79 G CA -1.523 43.259 45.100 -0.530 0.000 0.920 79 G HN 0.270 nan 8.290 nan 0.000 0.499 80 P HA 0.058 nan 4.420 nan 0.000 0.255 80 P C 0.085 177.419 177.300 0.057 0.000 1.173 80 P CA 0.215 63.355 63.100 0.067 0.000 0.780 80 P CB 0.315 32.141 31.700 0.210 0.000 0.758 81 S N 3.796 119.511 115.700 0.024 0.000 2.584 81 S HA 0.470 4.940 4.470 0.000 0.000 0.273 81 S C 0.236 174.851 174.600 0.025 0.000 1.311 81 S CA -0.860 57.350 58.200 0.016 0.000 1.034 81 S CB 0.671 63.871 63.200 0.001 0.000 0.939 81 S HN 0.272 nan 8.310 nan 0.000 0.513 82 M N 2.851 122.464 119.600 0.021 0.000 2.152 82 M HA 0.277 4.757 4.480 0.000 0.000 0.354 82 M C -0.208 176.099 176.300 0.011 0.000 1.173 82 M CA -0.633 54.677 55.300 0.018 0.000 1.110 82 M CB 0.384 32.993 32.600 0.016 0.000 1.366 82 M HN 0.425 nan 8.290 nan 0.000 0.415 83 K N 2.625 123.031 120.400 0.011 0.000 2.518 83 K HA 0.206 4.526 4.320 0.000 0.000 0.276 83 K C -0.035 176.569 176.600 0.006 0.000 0.974 83 K CA 0.456 56.748 56.287 0.007 0.000 0.986 83 K CB 0.702 33.207 32.500 0.008 0.000 0.901 83 K HN 0.579 nan 8.250 nan 0.000 0.497 84 R N 0.382 120.884 120.500 0.004 0.000 3.015 84 R HA 0.560 4.900 4.340 0.000 0.000 0.258 84 R C -1.225 175.077 176.300 0.003 0.000 1.172 84 R CA -0.657 55.445 56.100 0.003 0.000 1.003 84 R CB 0.934 31.235 30.300 0.003 0.000 1.326 84 R HN 0.457 nan 8.270 nan 0.000 0.449 85 I N 0.754 121.325 120.570 0.002 0.000 2.569 85 I HA 0.494 4.664 4.170 0.000 0.000 0.290 85 I C -0.997 175.121 176.117 0.001 0.000 1.088 85 I CA -0.386 60.915 61.300 0.002 0.000 1.047 85 I CB 2.093 40.094 38.000 0.002 0.000 1.237 85 I HN 0.284 nan 8.210 nan 0.000 0.421 86 M N 6.911 126.511 119.600 0.001 0.000 2.142 86 M HA 0.536 5.016 4.480 0.000 0.000 0.299 86 M C -2.683 173.617 176.300 0.001 0.000 0.960 86 M CA -2.122 53.179 55.300 0.001 0.000 0.920 86 M CB 2.343 34.944 32.600 0.001 0.000 1.541 86 M HN 0.232 nan 8.290 nan 0.000 0.429 87 P HA 0.301 nan 4.420 nan 0.000 0.272 87 P C -1.090 176.211 177.300 0.001 0.000 1.248 87 P CA -0.073 63.028 63.100 0.001 0.000 0.799 87 P CB 0.597 32.297 31.700 0.001 0.000 0.997 88 R N -0.891 119.609 120.500 0.001 0.000 2.687 88 R HA 0.596 4.936 4.340 0.000 0.000 0.265 88 R C -1.419 174.882 176.300 0.000 0.000 1.048 88 R CA -0.627 55.473 56.100 0.000 0.000 0.884 88 R CB 0.622 30.922 30.300 0.000 0.000 1.258 88 R HN 0.506 nan 8.270 nan 0.000 0.469 89 A N 2.551 125.372 122.820 0.000 0.000 2.587 89 A HA 0.176 4.496 4.320 0.000 0.000 0.235 89 A C -0.411 177.174 177.584 0.000 0.000 1.044 89 A CA 1.202 53.239 52.037 0.000 0.000 0.754 89 A CB -0.200 18.800 19.000 0.000 0.000 0.968 89 A HN 0.751 nan 8.150 nan 0.000 0.509 90 K N 0.946 121.347 120.400 0.000 0.000 3.200 90 K HA -0.176 4.144 4.320 0.000 0.000 0.272 90 K C 0.906 177.506 176.600 0.001 0.000 1.150 90 K CA 0.713 57.000 56.287 0.000 0.000 0.801 90 K CB -2.266 30.235 32.500 0.000 0.000 1.269 90 K HN 2.444 nan 8.250 nan 0.000 0.500 91 G N 0.369 109.170 108.800 0.001 0.000 2.200 91 G HA2 -0.401 3.559 3.960 0.000 0.000 0.268 91 G HA3 -0.401 3.559 3.960 0.000 0.000 0.268 91 G C 0.181 175.081 174.900 0.001 0.000 0.986 91 G CA 1.089 46.189 45.100 0.001 0.000 0.677 91 G HN 0.467 nan 8.290 nan 0.000 0.532 92 R N 0.249 120.750 120.500 0.001 0.000 2.539 92 R HA 0.604 4.944 4.340 0.000 0.000 0.275 92 R C 0.603 176.904 176.300 0.001 0.000 1.077 92 R CA 0.435 56.536 56.100 0.001 0.000 1.097 92 R CB 0.851 31.151 30.300 0.001 0.000 1.018 92 R HN 0.463 nan 8.270 nan 0.000 0.483 93 A N 1.941 124.762 122.820 0.001 0.000 2.350 93 A HA 0.540 4.860 4.320 0.000 0.000 0.318 93 A C -1.105 176.479 177.584 0.001 0.000 1.132 93 A CA -0.719 51.318 52.037 0.001 0.000 0.811 93 A CB 1.285 20.286 19.000 0.001 0.000 1.313 93 A HN 0.610 nan 8.150 nan 0.000 0.454 94 D N -0.694 119.707 120.400 0.001 0.000 2.934 94 D HA 0.361 5.001 4.640 0.000 0.000 0.230 94 D C 0.769 177.070 176.300 0.001 0.000 1.204 94 D CA -0.507 53.494 54.000 0.001 0.000 0.873 94 D CB 2.208 43.008 40.800 0.001 0.000 1.645 94 D HN 0.511 nan 8.370 nan 0.000 0.502 95 R N 2.373 122.873 120.500 0.001 0.000 2.113 95 R HA -0.084 4.256 4.340 0.000 0.000 0.244 95 R C 0.875 177.176 176.300 0.002 0.000 1.142 95 R CA 0.976 57.077 56.100 0.002 0.000 0.953 95 R CB -0.581 29.720 30.300 0.002 0.000 0.860 95 R HN 0.739 nan 8.270 nan 0.000 0.438 96 I N 0.786 121.357 120.570 0.001 0.000 6.364 96 I HA -0.250 3.920 4.170 0.000 0.000 0.126 96 I C -1.202 174.916 176.117 0.001 0.000 1.442 96 I CA -0.096 61.204 61.300 0.001 0.000 2.500 96 I CB 0.004 38.005 38.000 0.001 0.000 2.730 96 I HN 0.089 nan 8.210 nan 0.000 0.290 97 L N 8.444 129.667 121.223 0.000 0.000 2.399 97 L HA 0.423 4.763 4.340 0.000 0.000 0.266 97 L C 0.517 177.387 176.870 -0.001 0.000 1.114 97 L CA 0.102 54.943 54.840 0.000 0.000 0.804 97 L CB 1.356 43.414 42.059 -0.001 0.000 1.146 97 L HN 0.535 nan 8.230 nan 0.000 0.451 98 K N 3.705 124.106 120.400 0.001 0.000 2.753 98 K HA 0.264 4.584 4.320 0.000 0.000 0.185 98 K C -0.477 176.123 176.600 0.001 0.000 1.071 98 K CA -0.483 55.804 56.287 0.001 0.000 0.999 98 K CB 1.026 33.529 32.500 0.005 0.000 1.244 98 K HN 0.562 nan 8.250 nan 0.000 0.594 99 R N 0.086 120.581 120.500 -0.008 0.000 2.679 99 R HA 0.290 4.630 4.340 0.000 0.000 0.269 99 R C 0.506 176.789 176.300 -0.029 0.000 1.076 99 R CA -0.316 55.772 56.100 -0.019 0.000 1.160 99 R CB 0.217 30.499 30.300 -0.029 0.000 1.054 99 R HN 0.242 nan 8.270 nan 0.000 0.507 100 T N -1.851 112.672 114.554 -0.052 0.000 2.688 100 T HA 0.665 5.015 4.350 0.000 0.000 0.249 100 T C -0.080 174.519 174.700 -0.169 0.000 0.944 100 T CA -0.388 61.668 62.100 -0.075 0.000 1.058 100 T CB 1.219 70.077 68.868 -0.017 0.000 1.673 100 T HN 0.830 nan 8.240 nan 0.000 0.565 101 S N -0.756 114.794 115.700 -0.250 0.000 2.611 101 S HA 0.428 4.898 4.470 0.000 0.000 0.270 101 S C -2.063 172.338 174.600 -0.331 0.000 1.131 101 S CA -1.058 56.944 58.200 -0.330 0.000 0.826 101 S CB 0.858 63.951 63.200 -0.177 0.000 1.095 101 S HN 0.899 nan 8.310 nan 0.000 0.461 102 H N 1.196 120.190 119.070 -0.127 0.000 2.645 102 H HA 0.460 5.016 4.556 0.000 0.000 0.257 102 H C -0.557 174.657 175.328 -0.190 0.000 1.269 102 H CA -0.736 55.228 56.048 -0.140 0.000 1.409 102 H CB 0.160 29.829 29.762 -0.155 0.000 1.434 102 H HN 0.552 nan 8.280 nan 0.000 0.505 103 I N 3.306 123.848 120.570 -0.047 0.000 2.581 103 I HA -0.012 4.158 4.170 0.000 0.000 0.285 103 I C 0.367 176.381 176.117 -0.172 0.000 1.129 103 I CA 0.375 61.599 61.300 -0.126 0.000 1.397 103 I CB 0.301 38.247 38.000 -0.090 0.000 1.399 103 I HN 0.384 nan 8.210 nan 0.000 0.537 104 T N 3.789 118.111 114.554 -0.388 0.000 2.809 104 T HA 0.561 4.911 4.350 0.000 0.000 0.296 104 T C -0.353 174.202 174.700 -0.241 0.000 1.015 104 T CA -0.745 61.110 62.100 -0.409 0.000 0.954 104 T CB 1.243 69.625 68.868 -0.811 0.000 0.950 104 T HN 0.154 nan 8.240 nan 0.000 0.450 105 V N 3.557 123.422 119.914 -0.081 0.000 2.532 105 V HA 0.605 4.725 4.120 0.000 0.000 0.295 105 V C -0.224 175.892 176.094 0.036 0.000 1.041 105 V CA -0.708 61.592 62.300 -0.001 0.000 0.926 105 V CB 1.814 33.641 31.823 0.005 0.000 0.992 105 V HN 0.837 nan 8.190 nan 0.000 0.457 106 V N 5.121 125.078 119.914 0.071 0.000 2.419 106 V HA 0.361 4.481 4.120 0.000 0.000 0.287 106 V C -0.394 175.732 176.094 0.053 0.000 1.017 106 V CA -0.569 61.774 62.300 0.072 0.000 0.844 106 V CB 1.692 33.581 31.823 0.110 0.000 1.011 106 V HN 0.607 nan 8.190 nan 0.000 0.429 107 V N 4.523 124.459 119.914 0.038 0.000 2.398 107 V HA 0.822 4.942 4.120 0.000 0.000 0.286 107 V C 0.103 176.212 176.094 0.025 0.000 1.026 107 V CA 0.659 62.976 62.300 0.030 0.000 0.868 107 V CB 1.770 33.608 31.823 0.024 0.000 0.982 107 V HN 0.941 nan 8.190 nan 0.000 0.443 108 S N 3.437 119.151 115.700 0.023 0.000 3.137 108 S HA 0.503 4.973 4.470 0.000 0.000 0.292 108 S C 0.390 174.999 174.600 0.015 0.000 1.041 108 S CA 0.354 58.565 58.200 0.018 0.000 0.956 108 S CB 1.685 64.896 63.200 0.018 0.000 1.360 108 S HN 0.857 nan 8.310 nan 0.000 0.690 109 D N -0.339 120.068 120.400 0.012 0.000 2.394 109 D HA 0.351 4.991 4.640 0.000 0.000 0.226 109 D C 0.631 176.937 176.300 0.010 0.000 0.990 109 D CA 0.317 54.323 54.000 0.010 0.000 0.902 109 D CB 0.401 41.206 40.800 0.008 0.000 1.038 109 D HN 0.159 nan 8.370 nan 0.000 0.499 110 R N 0.000 120.506 120.500 0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.009 0.000 0.921 110 R CB 0.000 30.304 30.300 0.006 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535