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 2pi0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGTPKPRILP WLVSQLDLGQ LEGVAWVNKS RTRFRIPWKH GLRQDAQQED DATA SEQUENCE FGIFQAWAEA TGAYVPGRDK PDLPTWKRNF RSALNRKEGL RLAEDRSKDP DATA SEQUENCE HDPHKIYEFV NS 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 G N 3.201 112.003 108.800 0.002 0.000 2.527 2 G HA2 0.554 4.645 3.960 0.218 0.000 0.288 2 G HA3 0.554 4.645 3.960 0.218 0.000 0.288 2 G C 0.611 175.513 174.900 0.002 0.000 0.651 2 G CA 0.827 45.927 45.100 -0.000 0.000 2.096 2 G HN 2.183 nan 8.290 nan 0.000 0.520 3 T N 2.819 117.375 114.554 0.004 0.000 2.908 3 T HA 0.428 4.908 4.350 0.218 0.000 0.301 3 T C -0.964 173.739 174.700 0.004 0.000 1.019 3 T CA -0.810 61.296 62.100 0.010 0.000 1.152 3 T CB 0.093 68.971 68.868 0.016 0.000 0.966 3 T HN 0.369 nan 8.240 nan 0.000 0.540 4 P HA 0.359 nan 4.420 nan 0.000 0.276 4 P C -0.261 177.044 177.300 0.009 0.000 1.244 4 P CA -0.782 62.324 63.100 0.010 0.000 0.801 4 P CB 0.584 32.297 31.700 0.021 0.000 1.006 5 K N 2.031 122.428 120.400 -0.006 0.000 2.484 5 K HA 0.105 4.555 4.320 0.218 0.000 0.280 5 K C -1.769 174.852 176.600 0.036 0.000 1.013 5 K CA -0.776 55.495 56.287 -0.026 0.000 1.029 5 K CB -0.343 32.131 32.500 -0.042 0.000 0.902 5 K HN 0.466 nan 8.250 nan 0.000 0.481 6 P HA 0.161 nan 4.420 nan 0.000 0.277 6 P C -0.908 176.538 177.300 0.242 0.000 1.240 6 P CA -0.312 62.889 63.100 0.168 0.000 0.798 6 P CB 0.875 32.726 31.700 0.252 0.000 0.979 7 R N 1.219 121.859 120.500 0.233 0.000 2.404 7 R HA 0.326 4.796 4.340 0.218 0.000 0.291 7 R C 1.523 177.918 176.300 0.158 0.000 1.025 7 R CA -0.683 55.539 56.100 0.204 0.000 0.991 7 R CB 1.035 31.409 30.300 0.124 0.000 1.053 7 R HN 0.492 nan 8.270 nan 0.000 0.479 8 I N 2.353 122.867 120.570 -0.092 0.000 2.208 8 I HA -0.324 3.977 4.170 0.218 0.000 0.245 8 I C 1.481 177.534 176.117 -0.107 0.000 1.097 8 I CA 1.589 62.572 61.300 -0.529 0.000 1.363 8 I CB 0.163 37.503 38.000 -1.101 0.000 1.051 8 I HN 0.613 nan 8.210 nan 0.000 0.413 9 L N 0.426 121.635 121.223 -0.023 0.000 2.049 9 L HA -0.063 4.408 4.340 0.218 0.000 0.203 9 L C -0.190 176.751 176.870 0.119 0.000 1.074 9 L CA 1.169 56.055 54.840 0.076 0.000 0.749 9 L CB -2.146 39.998 42.059 0.142 0.000 0.907 9 L HN 0.165 nan 8.230 nan 0.000 0.439 10 P HA -0.243 nan 4.420 nan 0.000 0.215 10 P C 1.203 178.591 177.300 0.146 0.000 1.157 10 P CA 1.519 64.685 63.100 0.110 0.000 0.874 10 P CB -0.127 31.646 31.700 0.121 0.000 0.790 11 W N 0.307 121.620 121.300 0.022 0.000 2.338 11 W HA -0.162 4.628 4.660 0.217 0.000 0.304 11 W C 1.906 178.422 176.519 -0.005 0.000 1.212 11 W CA 1.150 58.526 57.345 0.053 0.000 1.264 11 W CB -0.923 28.628 29.460 0.152 0.000 1.142 11 W HN -0.141 nan 8.180 nan 0.000 0.512 12 L N -0.117 121.134 121.223 0.046 0.000 2.162 12 L HA -0.007 4.464 4.340 0.218 0.000 0.205 12 L C 2.155 178.792 176.870 -0.388 0.000 1.086 12 L CA 1.694 56.396 54.840 -0.229 0.000 0.778 12 L CB -1.243 40.794 42.059 -0.036 0.000 0.928 12 L HN -0.084 nan 8.230 nan 0.000 0.446 13 V N -0.557 119.232 119.914 -0.208 0.000 2.287 13 V HA -0.307 3.944 4.120 0.218 0.000 0.248 13 V C 2.703 178.710 176.094 -0.145 0.000 1.053 13 V CA 1.883 64.096 62.300 -0.145 0.000 1.027 13 V CB -0.853 30.982 31.823 0.021 0.000 0.646 13 V HN 0.564 nan 8.190 nan 0.000 0.447 14 S N -0.845 114.759 115.700 -0.161 0.000 2.390 14 S HA -0.334 4.267 4.470 0.218 0.000 0.234 14 S C 2.048 176.480 174.600 -0.280 0.000 1.063 14 S CA 2.000 60.083 58.200 -0.195 0.000 1.108 14 S CB -0.349 62.692 63.200 -0.265 0.000 0.975 14 S HN 0.611 nan 8.310 nan 0.000 0.442 15 Q N 0.416 119.935 119.800 -0.469 0.000 2.084 15 Q HA 0.011 4.481 4.340 0.218 0.000 0.202 15 Q C 2.356 178.121 176.000 -0.391 0.000 0.978 15 Q CA 1.020 56.534 55.803 -0.483 0.000 0.844 15 Q CB -0.668 27.666 28.738 -0.674 0.000 0.898 15 Q HN 0.531 nan 8.270 nan 0.000 0.426 16 L N 0.801 121.719 121.223 -0.508 0.000 1.994 16 L HA -0.213 4.258 4.340 0.218 0.000 0.208 16 L C 1.990 178.695 176.870 -0.276 0.000 1.071 16 L CA 1.332 55.760 54.840 -0.687 0.000 0.745 16 L CB -0.507 40.599 42.059 -1.588 0.000 0.892 16 L HN 0.092 nan 8.230 nan 0.000 0.431 17 D N -0.038 120.391 120.400 0.047 0.000 2.144 17 D HA -0.115 4.655 4.640 0.218 0.000 0.200 17 D C 2.330 178.684 176.300 0.090 0.000 0.978 17 D CA 1.107 55.270 54.000 0.270 0.000 0.833 17 D CB -0.072 40.852 40.800 0.207 0.000 0.961 17 D HN 0.238 nan 8.370 nan 0.000 0.470 18 L N -0.196 121.016 121.223 -0.019 0.000 2.395 18 L HA 0.077 4.548 4.340 0.218 0.000 0.218 18 L C 1.363 178.207 176.870 -0.044 0.000 1.130 18 L CA 0.576 55.394 54.840 -0.037 0.000 0.826 18 L CB -0.743 41.272 42.059 -0.073 0.000 0.941 18 L HN 0.109 nan 8.230 nan 0.000 0.451 19 G N 0.977 109.736 108.800 -0.069 0.000 2.379 19 G HA2 -0.349 3.742 3.960 0.218 0.000 0.297 19 G HA3 -0.349 3.742 3.960 0.218 0.000 0.297 19 G C 0.698 175.558 174.900 -0.068 0.000 1.004 19 G CA 0.753 45.813 45.100 -0.067 0.000 0.921 19 G HN 0.381 nan 8.290 nan 0.000 0.511 20 Q N -1.238 118.508 119.800 -0.090 0.000 2.360 20 Q HA 0.448 4.918 4.340 0.218 0.000 0.202 20 Q C 1.085 177.037 176.000 -0.079 0.000 0.915 20 Q CA 0.221 55.980 55.803 -0.072 0.000 0.943 20 Q CB 0.248 28.946 28.738 -0.067 0.000 1.064 20 Q HN 0.643 nan 8.270 nan 0.000 0.511 21 L N 1.541 122.703 121.223 -0.102 0.000 2.305 21 L HA 0.320 4.791 4.340 0.218 0.000 0.284 21 L C -0.242 176.580 176.870 -0.080 0.000 1.013 21 L CA -0.985 53.798 54.840 -0.096 0.000 0.819 21 L CB 1.459 43.445 42.059 -0.122 0.000 1.227 21 L HN 0.071 nan 8.230 nan 0.000 0.417 22 E N 2.981 123.144 120.200 -0.061 0.000 2.652 22 E HA 0.057 4.538 4.350 0.218 0.000 0.255 22 E C 1.131 177.704 176.600 -0.044 0.000 0.952 22 E CA 1.193 57.566 56.400 -0.044 0.000 0.947 22 E CB 0.388 30.068 29.700 -0.034 0.000 0.912 22 E HN 0.746 nan 8.360 nan 0.000 0.489 23 G N 2.771 111.553 108.800 -0.031 0.000 2.175 23 G HA2 -0.257 3.834 3.960 0.218 0.000 0.265 23 G HA3 -0.257 3.834 3.960 0.218 0.000 0.265 23 G C 0.006 174.897 174.900 -0.015 0.000 0.979 23 G CA 0.279 45.366 45.100 -0.022 0.000 0.663 23 G HN 0.591 nan 8.290 nan 0.000 0.533 24 V N 0.732 120.622 119.914 -0.040 0.000 2.311 24 V HA 0.806 5.056 4.120 0.218 0.000 0.275 24 V C 0.430 176.478 176.094 -0.077 0.000 1.022 24 V CA 0.209 62.483 62.300 -0.042 0.000 0.830 24 V CB 0.921 32.680 31.823 -0.107 0.000 1.012 24 V HN 1.397 nan 8.190 nan 0.000 0.452 25 A N 4.369 127.168 122.820 -0.034 0.000 2.604 25 A HA 0.729 5.180 4.320 0.218 0.000 0.295 25 A C -1.389 176.219 177.584 0.039 0.000 1.067 25 A CA -0.797 51.216 52.037 -0.040 0.000 0.683 25 A CB 0.864 19.881 19.000 0.028 0.000 1.281 25 A HN 0.676 nan 8.150 nan 0.000 0.407 26 W N 0.946 122.328 121.300 0.137 0.000 2.193 26 W HA 0.345 5.135 4.660 0.217 0.000 0.338 26 W C 1.337 177.935 176.519 0.131 0.000 1.310 26 W CA 0.487 57.938 57.345 0.177 0.000 1.243 26 W CB 0.894 30.429 29.460 0.125 0.000 1.165 26 W HN 0.624 nan 8.180 nan 0.000 0.566 27 V N -0.322 119.845 119.914 0.421 0.000 3.578 27 V HA 0.210 4.461 4.120 0.218 0.000 0.290 27 V C -0.094 176.114 176.094 0.190 0.000 1.376 27 V CA -0.013 62.430 62.300 0.237 0.000 1.083 27 V CB -0.913 31.012 31.823 0.171 0.000 0.911 27 V HN 0.627 nan 8.190 nan 0.000 0.433 28 N N -1.260 117.569 118.700 0.215 0.000 2.329 28 N HA 0.431 5.302 4.740 0.218 0.000 0.282 28 N C 0.613 176.155 175.510 0.055 0.000 1.198 28 N CA -0.031 53.090 53.050 0.117 0.000 0.790 28 N CB 1.941 40.489 38.487 0.101 0.000 1.579 28 N HN 0.021 nan 8.380 nan 0.000 0.475 29 K N 0.365 120.775 120.400 0.017 0.000 2.127 29 K HA -0.161 4.289 4.320 0.218 0.000 0.208 29 K C 1.691 178.239 176.600 -0.087 0.000 1.047 29 K CA 2.486 58.757 56.287 -0.026 0.000 0.927 29 K CB -1.444 31.047 32.500 -0.015 0.000 0.716 29 K HN 0.848 nan 8.250 nan 0.000 0.450 30 S N -0.852 114.798 115.700 -0.082 0.000 2.562 30 S HA 0.129 4.730 4.470 0.218 0.000 0.221 30 S C 0.592 175.038 174.600 -0.257 0.000 0.975 30 S CA 0.277 58.401 58.200 -0.126 0.000 0.918 30 S CB -0.161 63.001 63.200 -0.063 0.000 0.772 30 S HN 0.557 nan 8.310 nan 0.000 0.531 31 R N -0.126 120.163 120.500 -0.350 0.000 3.152 31 R HA -0.122 4.348 4.340 0.218 0.000 0.252 31 R C -0.069 175.801 176.300 -0.716 0.000 0.930 31 R CA 0.823 56.366 56.100 -0.927 0.000 0.642 31 R CB -2.483 26.943 30.300 -1.456 0.000 1.205 31 R HN 0.470 nan 8.270 nan 0.000 0.452 32 T N -1.270 113.281 114.554 -0.004 0.000 3.010 32 T HA 0.165 4.646 4.350 0.218 0.000 0.252 32 T C 0.207 175.268 174.700 0.602 0.000 0.963 32 T CA 0.372 62.657 62.100 0.308 0.000 0.952 32 T CB 0.487 69.443 68.868 0.146 0.000 1.182 32 T HN 0.270 nan 8.240 nan 0.000 0.495 33 R N 0.810 121.640 120.500 0.550 0.000 2.740 33 R HA 0.695 5.166 4.340 0.218 0.000 0.282 33 R C -1.405 175.258 176.300 0.605 0.000 0.969 33 R CA -0.831 55.523 56.100 0.424 0.000 0.918 33 R CB 1.712 32.127 30.300 0.192 0.000 1.175 33 R HN 0.247 nan 8.270 nan 0.000 0.464 34 F N -1.450 118.670 119.950 0.283 0.000 2.626 34 F HA 0.645 5.303 4.527 0.218 0.000 0.311 34 F C -0.861 175.030 175.800 0.153 0.000 1.088 34 F CA -1.540 56.556 58.000 0.160 0.000 0.949 34 F CB 1.304 40.240 39.000 -0.107 0.000 1.322 34 F HN 0.409 nan 8.300 nan 0.000 0.461 35 R N 2.002 122.667 120.500 0.275 0.000 2.668 35 R HA 0.829 5.300 4.340 0.218 0.000 0.279 35 R C -1.679 174.818 176.300 0.329 0.000 0.976 35 R CA -0.839 55.404 56.100 0.238 0.000 0.978 35 R CB 1.882 32.238 30.300 0.093 0.000 1.133 35 R HN 0.645 nan 8.270 nan 0.000 0.484 36 I N 2.111 122.925 120.570 0.407 0.000 2.478 36 I HA 0.366 4.667 4.170 0.218 0.000 0.287 36 I C -2.491 173.870 176.117 0.406 0.000 1.042 36 I CA -3.187 58.361 61.300 0.412 0.000 1.067 36 I CB 1.618 40.037 38.000 0.699 0.000 1.233 36 I HN 0.524 nan 8.210 nan 0.000 0.431 37 P HA 0.037 nan 4.420 nan 0.000 0.268 37 P C -0.343 177.133 177.300 0.293 0.000 1.205 37 P CA 0.056 63.283 63.100 0.213 0.000 0.771 37 P CB 0.587 32.319 31.700 0.054 0.000 0.858 38 W N 4.058 125.479 121.300 0.202 0.000 1.177 38 W HA 0.209 4.993 4.660 0.208 0.000 0.309 38 W C -0.611 176.004 176.519 0.161 0.000 0.863 38 W CA -0.304 57.183 57.345 0.236 0.000 1.725 38 W CB 0.507 30.096 29.460 0.215 0.000 1.770 38 W HN 0.276 nan 8.180 nan 0.000 0.479 39 K N 1.716 122.266 120.400 0.250 0.000 2.270 39 K HA 0.046 4.497 4.320 0.218 0.000 0.276 39 K C 0.147 176.819 176.600 0.120 0.000 1.023 39 K CA -0.184 56.231 56.287 0.214 0.000 0.955 39 K CB 0.738 33.374 32.500 0.227 0.000 0.975 39 K HN 0.087 nan 8.250 nan 0.000 0.471 40 H N 2.308 121.418 119.070 0.066 0.000 2.803 40 H HA 0.033 4.719 4.556 0.216 0.000 0.330 40 H C 0.820 176.139 175.328 -0.016 0.000 1.057 40 H CA 0.855 56.909 56.048 0.009 0.000 1.458 40 H CB 1.405 31.185 29.762 0.031 0.000 1.470 40 H HN 0.945 nan 8.280 nan 0.000 0.560 41 G N 4.456 113.132 108.800 -0.207 0.000 2.598 41 G HA2 -0.108 3.982 3.960 0.218 0.000 0.215 41 G HA3 -0.108 3.982 3.960 0.218 0.000 0.215 41 G C 1.565 176.537 174.900 0.120 0.000 1.131 41 G CA -0.005 45.061 45.100 -0.056 0.000 0.785 41 G HN 0.619 nan 8.290 nan 0.000 0.539 42 L N 0.015 121.447 121.223 0.348 0.000 2.509 42 L HA 0.226 4.696 4.340 0.218 0.000 0.222 42 L C 2.234 179.190 176.870 0.142 0.000 1.123 42 L CA -0.219 54.750 54.840 0.214 0.000 0.856 42 L CB -0.265 41.915 42.059 0.202 0.000 0.985 42 L HN 0.266 nan 8.230 nan 0.000 0.456 43 R N 0.610 121.211 120.500 0.168 0.000 2.640 43 R HA -0.079 4.392 4.340 0.218 0.000 0.270 43 R C 0.918 177.265 176.300 0.078 0.000 1.024 43 R CA 0.537 56.691 56.100 0.089 0.000 1.085 43 R CB -0.410 29.946 30.300 0.094 0.000 0.963 43 R HN 0.338 nan 8.270 nan 0.000 0.426 44 Q N 0.183 120.011 119.800 0.047 0.000 2.269 44 Q HA -0.107 4.363 4.340 0.218 0.000 0.201 44 Q C 0.830 176.856 176.000 0.043 0.000 0.946 44 Q CA 1.325 57.151 55.803 0.039 0.000 0.877 44 Q CB 0.378 29.130 28.738 0.023 0.000 0.963 44 Q HN 0.940 nan 8.270 nan 0.000 0.472 45 D N -0.095 120.334 120.400 0.047 0.000 2.363 45 D HA -0.003 4.768 4.640 0.218 0.000 0.220 45 D C 0.150 176.488 176.300 0.065 0.000 0.994 45 D CA 0.244 54.273 54.000 0.050 0.000 0.890 45 D CB -0.197 40.630 40.800 0.046 0.000 0.906 45 D HN 0.179 nan 8.370 nan 0.000 0.530 46 A N 1.044 123.918 122.820 0.090 0.000 2.511 46 A HA 0.307 4.758 4.320 0.218 0.000 0.242 46 A C 0.736 178.363 177.584 0.072 0.000 1.069 46 A CA -0.172 51.941 52.037 0.126 0.000 0.763 46 A CB 0.352 19.470 19.000 0.197 0.000 1.001 46 A HN 0.322 nan 8.150 nan 0.000 0.498 47 Q N 1.339 121.152 119.800 0.022 0.000 3.156 47 Q HA 0.330 4.801 4.340 0.218 0.000 0.301 47 Q C 0.638 176.498 176.000 -0.233 0.000 1.026 47 Q CA -0.761 55.004 55.803 -0.062 0.000 0.827 47 Q CB 0.108 28.812 28.738 -0.057 0.000 1.490 47 Q HN 0.650 nan 8.270 nan 0.000 0.492 48 Q N 0.624 120.291 119.800 -0.223 0.000 1.895 48 Q HA -0.234 4.236 4.340 0.218 0.000 0.217 48 Q C 1.465 177.177 176.000 -0.480 0.000 1.003 48 Q CA 2.524 58.139 55.803 -0.313 0.000 0.871 48 Q CB -0.253 28.412 28.738 -0.122 0.000 0.941 48 Q HN 0.637 nan 8.270 nan 0.000 0.421 49 E N 0.257 120.298 120.200 -0.265 0.000 2.516 49 E HA -0.016 4.465 4.350 0.218 0.000 0.199 49 E C 1.369 177.842 176.600 -0.212 0.000 1.069 49 E CA 0.998 57.267 56.400 -0.217 0.000 0.876 49 E CB -0.879 28.752 29.700 -0.115 0.000 0.843 49 E HN 0.553 nan 8.360 nan 0.000 0.530 50 D N 0.349 120.603 120.400 -0.244 0.000 2.205 50 D HA -0.230 4.540 4.640 0.218 0.000 0.190 50 D C 0.992 177.280 176.300 -0.021 0.000 1.002 50 D CA 1.946 55.903 54.000 -0.072 0.000 0.848 50 D CB -1.015 39.828 40.800 0.072 0.000 0.975 50 D HN 0.371 nan 8.370 nan 0.000 0.449 51 F N -1.213 118.685 119.950 -0.087 0.000 2.508 51 F HA 0.646 5.300 4.527 0.213 0.000 0.329 51 F C 1.709 177.354 175.800 -0.258 0.000 1.198 51 F CA -0.703 57.133 58.000 -0.274 0.000 1.268 51 F CB 0.182 39.123 39.000 -0.097 0.000 1.584 51 F HN 0.094 nan 8.300 nan 0.000 0.570 52 G N 1.332 109.994 108.800 -0.230 0.000 2.476 52 G HA2 -0.315 3.776 3.960 0.218 0.000 0.218 52 G HA3 -0.315 3.776 3.960 0.218 0.000 0.218 52 G C 1.445 176.223 174.900 -0.202 0.000 1.164 52 G CA 1.234 46.225 45.100 -0.181 0.000 0.768 52 G HN 0.602 nan 8.290 nan 0.000 0.560 53 I N 0.165 120.487 120.570 -0.413 0.000 2.286 53 I HA -0.051 4.249 4.170 0.218 0.000 0.248 53 I C 2.511 178.508 176.117 -0.200 0.000 1.115 53 I CA 1.091 62.181 61.300 -0.351 0.000 1.392 53 I CB -0.202 37.481 38.000 -0.528 0.000 1.065 53 I HN 0.278 nan 8.210 nan 0.000 0.418 54 F N -0.231 119.620 119.950 -0.166 0.000 2.102 54 F HA -0.247 4.409 4.527 0.215 0.000 0.298 54 F C 2.655 178.462 175.800 0.012 0.000 1.105 54 F CA 1.276 59.263 58.000 -0.021 0.000 1.239 54 F CB -0.846 38.203 39.000 0.081 0.000 0.991 54 F HN 0.108 nan 8.300 nan 0.000 0.474 55 Q N 1.040 120.887 119.800 0.079 0.000 2.061 55 Q HA -0.230 4.241 4.340 0.218 0.000 0.204 55 Q C 2.420 178.256 176.000 -0.273 0.000 0.984 55 Q CA 1.619 57.134 55.803 -0.480 0.000 0.846 55 Q CB -0.301 28.219 28.738 -0.363 0.000 0.902 55 Q HN 0.409 nan 8.270 nan 0.000 0.421 56 A N 1.021 123.836 122.820 -0.009 0.000 1.917 56 A HA -0.231 4.220 4.320 0.218 0.000 0.219 56 A C 1.826 179.520 177.584 0.183 0.000 1.182 56 A CA 1.475 53.617 52.037 0.175 0.000 0.633 56 A CB -1.477 17.733 19.000 0.349 0.000 0.819 56 A HN 0.841 nan 8.150 nan 0.000 0.448 57 W N 0.432 121.699 121.300 -0.054 0.000 2.409 57 W HA -0.059 4.732 4.660 0.218 0.000 0.299 57 W C 2.235 178.579 176.519 -0.293 0.000 1.203 57 W CA 1.351 58.456 57.345 -0.400 0.000 1.298 57 W CB -0.140 29.258 29.460 -0.102 0.000 1.127 57 W HN 0.423 nan 8.180 nan 0.000 0.528 58 A N 0.943 123.542 122.820 -0.368 0.000 1.978 58 A HA -0.240 4.211 4.320 0.218 0.000 0.220 58 A C 1.795 179.129 177.584 -0.417 0.000 1.170 58 A CA 1.934 53.673 52.037 -0.496 0.000 0.636 58 A CB -0.763 17.822 19.000 -0.692 0.000 0.810 58 A HN 0.507 nan 8.150 nan 0.000 0.448 59 E N -0.497 119.512 120.200 -0.318 0.000 2.122 59 E HA 0.051 4.532 4.350 0.218 0.000 0.190 59 E C 2.262 178.699 176.600 -0.272 0.000 0.977 59 E CA 0.608 56.878 56.400 -0.217 0.000 0.820 59 E CB -0.227 29.409 29.700 -0.106 0.000 0.770 59 E HN 0.595 nan 8.360 nan 0.000 0.462 60 A N 1.474 124.080 122.820 -0.356 0.000 2.019 60 A HA -0.169 4.282 4.320 0.218 0.000 0.219 60 A C 2.382 179.652 177.584 -0.524 0.000 1.164 60 A CA 1.997 53.804 52.037 -0.384 0.000 0.644 60 A CB -0.769 17.919 19.000 -0.520 0.000 0.805 60 A HN 0.362 nan 8.150 nan 0.000 0.449 61 T N -5.245 108.848 114.554 -0.768 0.000 3.065 61 T HA 0.407 4.888 4.350 0.218 0.000 0.252 61 T C 1.400 175.884 174.700 -0.361 0.000 1.099 61 T CA 1.085 62.804 62.100 -0.635 0.000 1.063 61 T CB 0.224 68.559 68.868 -0.887 0.000 0.948 61 T HN 1.676 nan 8.240 nan 0.000 0.506 62 G N 0.704 109.321 108.800 -0.306 0.000 2.157 62 G HA2 -0.177 3.913 3.960 0.218 0.000 0.248 62 G HA3 -0.177 3.913 3.960 0.218 0.000 0.248 62 G C 1.068 175.873 174.900 -0.157 0.000 0.979 62 G CA 0.135 45.116 45.100 -0.198 0.000 0.650 62 G HN 1.025 nan 8.290 nan 0.000 0.529 63 A N -0.989 121.724 122.820 -0.179 0.000 1.968 63 A HA 0.462 4.912 4.320 0.218 0.000 0.217 63 A C 0.846 178.458 177.584 0.047 0.000 1.169 63 A CA 1.852 53.842 52.037 -0.079 0.000 0.638 63 A CB 0.007 18.942 19.000 -0.108 0.000 0.812 63 A HN 1.582 nan 8.150 nan 0.000 0.446 64 Y N -0.608 119.606 120.300 -0.143 0.000 2.338 64 Y HA 0.540 5.222 4.550 0.219 0.000 0.333 64 Y C -1.245 174.594 175.900 -0.102 0.000 0.968 64 Y CA -1.519 56.536 58.100 -0.075 0.000 1.123 64 Y CB 1.692 40.054 38.460 -0.164 0.000 1.165 64 Y HN -0.145 nan 8.280 nan 0.000 0.452 65 V N 9.377 128.924 119.914 -0.612 0.000 2.334 65 V HA 0.391 4.642 4.120 0.218 0.000 0.281 65 V C -2.169 173.377 176.094 -0.914 0.000 1.016 65 V CA -2.184 59.738 62.300 -0.631 0.000 0.832 65 V CB 1.348 32.995 31.823 -0.294 0.000 0.999 65 V HN 0.682 nan 8.190 nan 0.000 0.439 66 P HA 0.124 nan 4.420 nan 0.000 0.260 66 P C 1.025 178.185 177.300 -0.234 0.000 1.185 66 P CA 1.407 64.188 63.100 -0.533 0.000 0.763 66 P CB 0.629 32.230 31.700 -0.166 0.000 0.776 67 G N 3.566 112.312 108.800 -0.091 0.000 2.268 67 G HA2 -0.323 3.767 3.960 0.218 0.000 0.240 67 G HA3 -0.323 3.767 3.960 0.218 0.000 0.240 67 G C 1.205 176.079 174.900 -0.044 0.000 1.010 67 G CA 0.386 45.463 45.100 -0.039 0.000 0.618 67 G HN 0.625 nan 8.290 nan 0.000 0.516 68 R N 0.729 121.173 120.500 -0.093 0.000 2.105 68 R HA 0.148 4.619 4.340 0.218 0.000 0.214 68 R C -0.171 176.129 176.300 0.001 0.000 1.091 68 R CA 1.101 57.168 56.100 -0.055 0.000 1.007 68 R CB 0.114 30.362 30.300 -0.086 0.000 0.912 68 R HN 0.379 nan 8.270 nan 0.000 0.450 69 D N 0.915 121.335 120.400 0.033 0.000 2.272 69 D HA 0.200 4.971 4.640 0.218 0.000 0.247 69 D C -0.735 175.720 176.300 0.259 0.000 0.990 69 D CA -0.188 53.909 54.000 0.162 0.000 0.931 69 D CB 1.680 42.643 40.800 0.271 0.000 1.195 69 D HN 0.151 nan 8.370 nan 0.000 0.477 70 K N 1.211 121.730 120.400 0.198 0.000 2.368 70 K HA 0.398 4.849 4.320 0.218 0.000 0.282 70 K C -2.440 174.275 176.600 0.191 0.000 1.035 70 K CA -1.220 55.160 56.287 0.156 0.000 0.973 70 K CB -0.676 31.864 32.500 0.066 0.000 0.957 70 K HN 0.242 nan 8.250 nan 0.000 0.474 71 P HA 0.272 nan 4.420 nan 0.000 0.271 71 P C -0.938 176.105 177.300 -0.429 0.000 1.216 71 P CA 0.037 63.072 63.100 -0.108 0.000 0.776 71 P CB 0.753 32.435 31.700 -0.030 0.000 0.881 72 D N 1.819 121.604 120.400 -1.025 0.000 2.752 72 D HA 0.105 4.875 4.640 0.218 0.000 0.242 72 D C 0.695 176.176 176.300 -1.366 0.000 1.295 72 D CA -0.192 53.309 54.000 -0.831 0.000 0.846 72 D CB -0.043 40.476 40.800 -0.468 0.000 1.454 72 D HN 0.031 nan 8.370 nan 0.000 0.535 73 L N 1.583 122.204 121.223 -1.003 0.000 2.046 73 L HA 0.099 4.570 4.340 0.218 0.000 0.208 73 L C -0.694 175.952 176.870 -0.374 0.000 1.077 73 L CA 0.912 55.452 54.840 -0.501 0.000 0.747 73 L CB -1.554 40.730 42.059 0.375 0.000 0.896 73 L HN 0.256 nan 8.230 nan 0.000 0.432 74 P HA -0.151 nan 4.420 nan 0.000 0.215 74 P C 1.666 178.817 177.300 -0.249 0.000 1.157 74 P CA 1.600 64.514 63.100 -0.309 0.000 0.874 74 P CB -0.101 31.457 31.700 -0.237 0.000 0.790 75 T N -1.742 112.662 114.554 -0.249 0.000 2.746 75 T HA -0.155 4.326 4.350 0.218 0.000 0.267 75 T C 1.332 176.080 174.700 0.080 0.000 1.039 75 T CA 1.138 63.181 62.100 -0.096 0.000 1.142 75 T CB -0.810 68.006 68.868 -0.086 0.000 0.866 75 T HN 0.084 nan 8.240 nan 0.000 0.444 76 W N 2.089 123.362 121.300 -0.044 0.000 2.335 76 W HA -0.008 4.781 4.660 0.215 0.000 0.311 76 W C 2.383 178.844 176.519 -0.097 0.000 1.213 76 W CA 0.442 57.797 57.345 0.018 0.000 1.274 76 W CB -1.310 28.209 29.460 0.098 0.000 1.148 76 W HN 0.281 nan 8.180 nan 0.000 0.498 77 K N 1.234 121.524 120.400 -0.183 0.000 2.032 77 K HA -0.268 4.183 4.320 0.218 0.000 0.209 77 K C 2.239 178.595 176.600 -0.406 0.000 1.048 77 K CA 2.670 58.408 56.287 -0.915 0.000 0.927 77 K CB -0.177 31.675 32.500 -1.080 0.000 0.712 77 K HN 0.118 nan 8.250 nan 0.000 0.441 78 R N 0.459 120.862 120.500 -0.162 0.000 2.073 78 R HA -0.000 4.470 4.340 0.218 0.000 0.229 78 R C 1.885 178.228 176.300 0.071 0.000 1.120 78 R CA 1.703 57.788 56.100 -0.026 0.000 0.967 78 R CB -0.815 29.470 30.300 -0.026 0.000 0.862 78 R HN 0.162 nan 8.270 nan 0.000 0.436 79 N N 0.454 119.233 118.700 0.132 0.000 2.061 79 N HA -0.202 4.668 4.740 0.218 0.000 0.193 79 N C 1.370 177.037 175.510 0.262 0.000 1.030 79 N CA 1.661 54.841 53.050 0.216 0.000 0.856 79 N CB -0.538 38.120 38.487 0.285 0.000 1.023 79 N HN 0.231 nan 8.380 nan 0.000 0.424 80 F N 1.882 121.916 119.950 0.140 0.000 2.046 80 F HA -0.144 4.515 4.527 0.219 0.000 0.297 80 F C 2.634 178.478 175.800 0.073 0.000 1.123 80 F CA 1.536 59.587 58.000 0.084 0.000 1.199 80 F CB -0.296 38.805 39.000 0.168 0.000 0.972 80 F HN -0.078 nan 8.300 nan 0.000 0.474 81 R N -0.142 120.577 120.500 0.364 0.000 2.115 81 R HA -0.230 4.241 4.340 0.218 0.000 0.239 81 R C 2.543 178.919 176.300 0.127 0.000 1.133 81 R CA 2.111 58.428 56.100 0.362 0.000 0.935 81 R CB -0.978 29.557 30.300 0.392 0.000 0.853 81 R HN 0.324 nan 8.270 nan 0.000 0.433 82 S N -0.285 115.472 115.700 0.094 0.000 2.368 82 S HA -0.247 4.354 4.470 0.218 0.000 0.226 82 S C 1.929 176.528 174.600 -0.002 0.000 1.044 82 S CA 1.535 59.764 58.200 0.049 0.000 1.062 82 S CB -0.397 62.842 63.200 0.065 0.000 0.931 82 S HN 0.607 nan 8.310 nan 0.000 0.440 83 A N 1.024 123.819 122.820 -0.041 0.000 1.892 83 A HA -0.106 4.345 4.320 0.218 0.000 0.218 83 A C 2.130 179.601 177.584 -0.189 0.000 1.188 83 A CA 1.571 53.537 52.037 -0.119 0.000 0.631 83 A CB -0.773 18.096 19.000 -0.218 0.000 0.822 83 A HN 0.534 nan 8.150 nan 0.000 0.447 84 L N -0.752 120.307 121.223 -0.274 0.000 2.240 84 L HA -0.107 4.364 4.340 0.218 0.000 0.211 84 L C 1.995 178.815 176.870 -0.084 0.000 1.106 84 L CA 0.739 55.420 54.840 -0.265 0.000 0.793 84 L CB -0.600 41.204 42.059 -0.424 0.000 0.927 84 L HN 0.357 nan 8.230 nan 0.000 0.446 85 N N 0.834 119.519 118.700 -0.024 0.000 2.289 85 N HA -0.146 4.725 4.740 0.218 0.000 0.184 85 N C 1.578 177.092 175.510 0.006 0.000 1.016 85 N CA 1.006 54.068 53.050 0.020 0.000 0.872 85 N CB -0.113 38.391 38.487 0.028 0.000 0.973 85 N HN 0.340 nan 8.380 nan 0.000 0.433 86 R N 0.058 120.552 120.500 -0.010 0.000 2.313 86 R HA 0.099 4.569 4.340 0.218 0.000 0.199 86 R C -0.220 176.081 176.300 0.002 0.000 0.958 86 R CA 0.319 56.418 56.100 -0.002 0.000 1.047 86 R CB 0.192 30.492 30.300 0.000 0.000 0.955 86 R HN -0.088 nan 8.270 nan 0.000 0.481 87 K N 2.307 122.705 120.400 -0.002 0.000 2.268 87 K HA 0.172 4.622 4.320 0.218 0.000 0.276 87 K C -0.226 176.396 176.600 0.037 0.000 1.080 87 K CA -0.104 56.191 56.287 0.012 0.000 0.910 87 K CB 0.949 33.447 32.500 -0.004 0.000 1.163 87 K HN 0.158 nan 8.250 nan 0.000 0.465 88 E N -0.118 120.107 120.200 0.043 0.000 2.415 88 E HA 0.197 4.678 4.350 0.218 0.000 0.262 88 E C 0.904 177.556 176.600 0.086 0.000 1.038 88 E CA 0.671 57.104 56.400 0.054 0.000 0.921 88 E CB 0.387 30.115 29.700 0.047 0.000 0.950 88 E HN 0.762 nan 8.360 nan 0.000 0.438 89 G N 1.507 110.368 108.800 0.102 0.000 2.195 89 G HA2 -0.253 3.838 3.960 0.218 0.000 0.246 89 G HA3 -0.253 3.838 3.960 0.218 0.000 0.246 89 G C -0.356 174.671 174.900 0.210 0.000 0.984 89 G CA 0.075 45.275 45.100 0.167 0.000 0.633 89 G HN 0.350 nan 8.290 nan 0.000 0.525 90 L N 0.806 122.099 121.223 0.117 0.000 2.408 90 L HA 0.925 5.396 4.340 0.218 0.000 0.268 90 L C -0.109 176.792 176.870 0.051 0.000 0.986 90 L CA -0.966 53.902 54.840 0.046 0.000 0.820 90 L CB 1.668 43.724 42.059 -0.006 0.000 1.303 90 L HN 0.489 nan 8.230 nan 0.000 0.411 91 R N 3.329 123.854 120.500 0.041 0.000 2.771 91 R HA 0.676 5.146 4.340 0.218 0.000 0.274 91 R C -1.432 174.846 176.300 -0.036 0.000 0.987 91 R CA -1.103 55.011 56.100 0.024 0.000 0.908 91 R CB 1.363 31.650 30.300 -0.021 0.000 1.213 91 R HN 0.450 nan 8.270 nan 0.000 0.468 92 L N 2.016 123.126 121.223 -0.188 0.000 2.477 92 L HA 0.325 4.795 4.340 0.218 0.000 0.272 92 L C 0.320 176.961 176.870 -0.382 0.000 1.157 92 L CA 0.701 55.184 54.840 -0.594 0.000 0.889 92 L CB 0.967 42.696 42.059 -0.550 0.000 1.158 92 L HN 0.988 nan 8.230 nan 0.000 0.473 93 A N 4.360 126.935 122.820 -0.408 0.000 2.192 93 A HA 0.318 4.769 4.320 0.218 0.000 0.208 93 A C 0.515 177.963 177.584 -0.226 0.000 1.220 93 A CA 0.018 51.910 52.037 -0.242 0.000 0.900 93 A CB 0.068 18.962 19.000 -0.176 0.000 0.937 93 A HN 0.718 nan 8.150 nan 0.000 0.487 94 E N 0.320 120.342 120.200 -0.297 0.000 2.428 94 E HA 0.155 4.635 4.350 0.218 0.000 0.307 94 E C -2.346 174.065 176.600 -0.315 0.000 0.902 94 E CA -0.442 55.814 56.400 -0.240 0.000 0.799 94 E CB 1.095 30.703 29.700 -0.155 0.000 1.351 94 E HN 0.136 nan 8.360 nan 0.000 0.392 95 D N 3.711 123.931 120.400 -0.300 0.000 2.428 95 D HA 0.166 4.937 4.640 0.218 0.000 0.221 95 D C -0.291 175.836 176.300 -0.287 0.000 1.123 95 D CA -0.192 53.605 54.000 -0.337 0.000 0.869 95 D CB 0.453 41.057 40.800 -0.327 0.000 1.032 95 D HN 0.320 nan 8.370 nan 0.000 0.506 96 R N 2.578 122.863 120.500 -0.359 0.000 2.865 96 R HA 0.115 4.586 4.340 0.218 0.000 0.370 96 R C 0.933 177.112 176.300 -0.203 0.000 1.168 96 R CA -0.089 55.813 56.100 -0.330 0.000 1.058 96 R CB 0.228 30.181 30.300 -0.579 0.000 1.419 96 R HN 0.339 nan 8.270 nan 0.000 0.580 97 S N -0.220 115.402 115.700 -0.129 0.000 2.528 97 S HA -0.063 4.538 4.470 0.218 0.000 0.219 97 S C 1.699 176.343 174.600 0.072 0.000 0.985 97 S CA 0.341 58.564 58.200 0.038 0.000 0.914 97 S CB 0.180 63.399 63.200 0.031 0.000 0.776 97 S HN 0.199 nan 8.310 nan 0.000 0.526 98 K N 1.599 122.002 120.400 0.005 0.000 2.404 98 K HA 0.177 4.628 4.320 0.218 0.000 0.194 98 K C -0.704 175.897 176.600 0.001 0.000 1.023 98 K CA -0.072 56.222 56.287 0.012 0.000 1.094 98 K CB -0.124 32.370 32.500 -0.011 0.000 0.841 98 K HN 0.112 nan 8.250 nan 0.000 0.523 99 D N 2.270 122.673 120.400 0.005 0.000 2.493 99 D HA -0.036 4.735 4.640 0.218 0.000 0.240 99 D C -1.740 174.561 176.300 0.001 0.000 1.142 99 D CA -1.405 52.605 54.000 0.017 0.000 0.872 99 D CB 1.294 42.123 40.800 0.049 0.000 1.173 99 D HN 0.115 nan 8.370 nan 0.000 0.467 100 P HA -0.018 nan 4.420 nan 0.000 0.233 100 P C 0.291 177.376 177.300 -0.358 0.000 1.167 100 P CA 1.103 64.079 63.100 -0.207 0.000 0.770 100 P CB 0.386 31.921 31.700 -0.275 0.000 0.837 101 H N -1.807 117.305 119.070 0.070 0.000 2.408 101 H HA 0.163 4.746 4.556 0.046 0.000 0.271 101 H C 0.170 175.556 175.328 0.097 0.000 0.957 101 H CA 0.373 56.465 56.048 0.074 0.000 1.170 101 H CB 0.390 30.187 29.762 0.058 0.000 1.458 101 H HN -0.001 nan 8.280 nan 0.000 0.491 102 D N 1.438 121.983 120.400 0.242 0.000 2.513 102 D HA 0.164 4.934 4.640 0.218 0.000 0.295 102 D C -2.863 173.635 176.300 0.330 0.000 1.202 102 D CA -2.238 51.904 54.000 0.237 0.000 0.849 102 D CB 0.877 41.789 40.800 0.187 0.000 1.116 102 D HN -0.020 nan 8.370 nan 0.000 0.502 103 P HA 0.181 nan 4.420 nan 0.000 0.276 103 P C -0.652 176.855 177.300 0.345 0.000 1.243 103 P CA 0.193 63.428 63.100 0.226 0.000 0.768 103 P CB 0.475 32.290 31.700 0.192 0.000 0.856 104 H N 0.388 119.577 119.070 0.198 0.000 2.948 104 H HA 0.547 5.219 4.556 0.192 0.000 0.315 104 H C -1.365 174.056 175.328 0.154 0.000 1.360 104 H CA -1.028 55.169 56.048 0.247 0.000 1.125 104 H CB 1.158 31.022 29.762 0.171 0.000 1.844 104 H HN 0.231 nan 8.280 nan 0.000 0.529 105 K N 0.860 121.401 120.400 0.234 0.000 2.385 105 K HA 0.524 4.975 4.320 0.218 0.000 0.248 105 K C -0.670 175.979 176.600 0.082 0.000 0.955 105 K CA -1.057 55.178 56.287 -0.086 0.000 0.816 105 K CB 2.471 34.735 32.500 -0.393 0.000 1.250 105 K HN 0.313 nan 8.250 nan 0.000 0.434 106 I N 2.351 122.847 120.570 -0.124 0.000 2.404 106 I HA 0.352 4.652 4.170 0.218 0.000 0.293 106 I C -0.650 175.229 176.117 -0.397 0.000 0.992 106 I CA -0.661 60.566 61.300 -0.121 0.000 1.149 106 I CB 0.701 38.675 38.000 -0.044 0.000 1.315 106 I HN 0.556 nan 8.210 nan 0.000 0.446 107 Y N 3.017 122.960 120.300 -0.595 0.000 2.598 107 Y HA 0.537 5.218 4.550 0.218 0.000 0.340 107 Y C 0.168 175.645 175.900 -0.705 0.000 1.038 107 Y CA -0.725 56.942 58.100 -0.722 0.000 1.100 107 Y CB 2.047 39.889 38.460 -1.030 0.000 1.281 107 Y HN 0.498 nan 8.280 nan 0.000 0.488 108 E N 1.270 121.322 120.200 -0.246 0.000 2.278 108 E HA 0.373 4.854 4.350 0.218 0.000 0.272 108 E C -1.820 174.762 176.600 -0.029 0.000 0.890 108 E CA -0.684 55.672 56.400 -0.072 0.000 0.770 108 E CB 1.060 30.750 29.700 -0.017 0.000 1.212 108 E HN 0.431 nan 8.360 nan 0.000 0.415 109 F N 2.992 123.109 119.950 0.279 0.000 2.495 109 F HA 0.148 4.807 4.527 0.219 0.000 0.365 109 F C 0.448 176.333 175.800 0.143 0.000 1.090 109 F CA -0.157 57.983 58.000 0.235 0.000 1.235 109 F CB 0.965 40.122 39.000 0.263 0.000 1.119 109 F HN 0.187 nan 8.300 nan 0.000 0.562 110 V N -0.102 119.983 119.914 0.284 0.000 2.409 110 V HA 0.579 4.830 4.120 0.218 0.000 0.291 110 V C -0.069 176.123 176.094 0.163 0.000 1.020 110 V CA -0.998 61.408 62.300 0.176 0.000 0.848 110 V CB 0.645 32.530 31.823 0.103 0.000 0.990 110 V HN 0.789 nan 8.190 nan 0.000 0.430 111 N N 3.487 122.262 118.700 0.125 0.000 2.400 111 N HA 0.537 5.408 4.740 0.218 0.000 0.278 111 N C 0.927 176.480 175.510 0.071 0.000 1.247 111 N CA 0.919 54.024 53.050 0.090 0.000 0.970 111 N CB -0.493 38.031 38.487 0.061 0.000 1.312 111 N HN 2.390 nan 8.380 nan 0.000 0.488 112 S N 0.000 115.745 115.700 0.075 0.000 2.498 112 S HA 0.000 4.601 4.470 0.218 0.000 0.327 112 S CA 0.000 58.234 58.200 0.057 0.000 1.107 112 S CB 0.000 63.227 63.200 0.045 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517