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 1wpu_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.804 174.700 0.174 0.000 1.109 2 T CA 0.000 62.193 62.100 0.155 0.000 1.349 2 T CB 0.000 68.906 68.868 0.063 0.000 0.612 3 L N 2.998 124.225 121.223 0.008 0.000 2.416 3 L HA 0.311 4.651 4.340 0.000 0.000 0.272 3 L C 0.821 177.659 176.870 -0.053 0.000 1.161 3 L CA -0.441 54.279 54.840 -0.200 0.000 0.845 3 L CB 0.290 42.195 42.059 -0.257 0.000 1.119 3 L HN 0.698 nan 8.230 nan 0.000 0.464 4 H N 2.562 121.557 119.070 -0.125 0.000 2.742 4 H HA 0.119 4.675 4.556 -0.000 0.000 0.302 4 H C 1.085 176.389 175.328 -0.040 0.000 1.069 4 H CA 0.189 56.208 56.048 -0.049 0.000 1.446 4 H CB 1.169 30.918 29.762 -0.022 0.000 1.462 4 H HN 0.714 nan 8.280 nan 0.000 0.499 5 K N 3.739 124.242 120.400 0.171 0.000 2.127 5 K HA -0.216 4.104 4.320 0.000 0.000 0.208 5 K C 1.382 178.087 176.600 0.175 0.000 1.047 5 K CA 2.219 58.584 56.287 0.129 0.000 0.927 5 K CB -0.553 31.982 32.500 0.059 0.000 0.716 5 K HN 0.898 nan 8.250 nan 0.000 0.450 6 E N -0.791 119.604 120.200 0.325 0.000 2.489 6 E HA 0.069 4.419 4.350 0.000 0.000 0.193 6 E C 0.657 177.297 176.600 0.067 0.000 1.057 6 E CA 0.033 56.510 56.400 0.127 0.000 0.866 6 E CB 0.353 30.102 29.700 0.081 0.000 0.916 6 E HN 0.513 nan 8.360 nan 0.000 0.500 7 R N 0.825 121.378 120.500 0.089 0.000 2.668 7 R HA 0.236 4.576 4.340 0.000 0.000 0.435 7 R C -0.320 176.094 176.300 0.190 0.000 1.059 7 R CA -0.289 55.951 56.100 0.233 0.000 1.073 7 R CB 0.598 30.959 30.300 0.102 0.000 1.401 7 R HN -0.154 nan 8.270 nan 0.000 0.590 8 R N 1.450 121.974 120.500 0.040 0.000 2.459 8 R HA 0.098 4.438 4.340 0.000 0.000 0.301 8 R C 1.349 177.574 176.300 -0.125 0.000 1.286 8 R CA -0.045 56.023 56.100 -0.054 0.000 1.046 8 R CB 0.151 30.414 30.300 -0.061 0.000 1.071 8 R HN 0.297 nan 8.270 nan 0.000 0.512 9 I N 2.047 122.544 120.570 -0.122 0.000 2.194 9 I HA -0.284 3.886 4.170 0.000 0.000 0.246 9 I C 1.925 177.925 176.117 -0.195 0.000 1.093 9 I CA 1.943 63.086 61.300 -0.261 0.000 1.355 9 I CB -0.043 37.945 38.000 -0.021 0.000 1.046 9 I HN 0.731 nan 8.210 nan 0.000 0.413 10 G N 0.236 108.973 108.800 -0.104 0.000 2.434 10 G HA2 -0.303 3.657 3.960 0.000 0.000 0.214 10 G HA3 -0.303 3.657 3.960 0.000 0.000 0.214 10 G C 1.732 176.584 174.900 -0.080 0.000 1.202 10 G CA 0.853 45.915 45.100 -0.064 0.000 0.788 10 G HN 0.388 nan 8.290 nan 0.000 0.539 11 R N -0.005 120.442 120.500 -0.089 0.000 2.091 11 R HA 0.032 4.372 4.340 0.000 0.000 0.238 11 R C 2.570 178.804 176.300 -0.110 0.000 1.136 11 R CA 1.175 57.224 56.100 -0.083 0.000 0.959 11 R CB -0.378 29.877 30.300 -0.074 0.000 0.856 11 R HN 0.397 nan 8.270 nan 0.000 0.437 12 L N 0.547 121.667 121.223 -0.173 0.000 2.056 12 L HA -0.156 4.184 4.340 0.000 0.000 0.207 12 L C 2.717 179.462 176.870 -0.208 0.000 1.078 12 L CA 1.586 56.288 54.840 -0.229 0.000 0.749 12 L CB -0.504 41.309 42.059 -0.410 0.000 0.901 12 L HN 0.392 nan 8.230 nan 0.000 0.433 13 S N -0.793 114.791 115.700 -0.194 0.000 2.383 13 S HA -0.122 4.348 4.470 0.000 0.000 0.227 13 S C 1.896 176.462 174.600 -0.058 0.000 1.026 13 S CA 1.100 59.226 58.200 -0.124 0.000 0.981 13 S CB -0.695 62.456 63.200 -0.082 0.000 0.818 13 S HN 0.162 nan 8.310 nan 0.000 0.472 14 V N 1.926 121.816 119.914 -0.041 0.000 2.358 14 V HA -0.031 4.089 4.120 0.000 0.000 0.246 14 V C 2.568 178.645 176.094 -0.029 0.000 1.047 14 V CA 1.543 63.842 62.300 -0.001 0.000 1.035 14 V CB -0.805 31.027 31.823 0.016 0.000 0.658 14 V HN 0.442 nan 8.190 nan 0.000 0.452 15 L N -0.731 120.458 121.223 -0.055 0.000 2.083 15 L HA -0.178 4.162 4.340 0.000 0.000 0.209 15 L C 2.412 179.246 176.870 -0.060 0.000 1.083 15 L CA 1.221 56.025 54.840 -0.060 0.000 0.752 15 L CB -0.432 41.586 42.059 -0.068 0.000 0.899 15 L HN 0.354 nan 8.230 nan 0.000 0.433 16 L N -0.505 120.677 121.223 -0.069 0.000 2.056 16 L HA -0.196 4.144 4.340 0.000 0.000 0.207 16 L C 2.234 179.075 176.870 -0.048 0.000 1.078 16 L CA 1.576 56.378 54.840 -0.063 0.000 0.749 16 L CB -0.448 41.565 42.059 -0.077 0.000 0.901 16 L HN 0.107 nan 8.230 nan 0.000 0.433 17 L N -0.802 120.400 121.223 -0.036 0.000 2.093 17 L HA -0.102 4.238 4.340 0.000 0.000 0.208 17 L C 1.986 178.837 176.870 -0.032 0.000 1.085 17 L CA 1.678 56.508 54.840 -0.017 0.000 0.755 17 L CB -0.417 41.657 42.059 0.025 0.000 0.904 17 L HN 0.274 nan 8.230 nan 0.000 0.435 18 L N -0.403 120.776 121.223 -0.073 0.000 2.591 18 L HA 0.082 4.422 4.340 0.000 0.000 0.228 18 L C 0.021 176.846 176.870 -0.075 0.000 1.133 18 L CA -0.231 54.533 54.840 -0.126 0.000 0.880 18 L CB -0.531 41.432 42.059 -0.161 0.000 1.033 18 L HN 0.233 nan 8.230 nan 0.000 0.450 19 N N 0.656 119.326 118.700 -0.049 0.000 2.430 19 N HA 0.168 4.908 4.740 0.000 0.000 0.292 19 N C 0.117 175.611 175.510 -0.026 0.000 1.051 19 N CA -0.124 52.904 53.050 -0.037 0.000 0.917 19 N CB 1.474 39.940 38.487 -0.036 0.000 1.164 19 N HN 0.123 nan 8.380 nan 0.000 0.484 20 E N -0.029 120.159 120.200 -0.019 0.000 2.558 20 E HA 0.214 4.564 4.350 0.000 0.000 0.205 20 E C -0.187 176.404 176.600 -0.014 0.000 1.006 20 E CA -0.377 56.015 56.400 -0.014 0.000 0.961 20 E CB 0.656 30.353 29.700 -0.005 0.000 1.044 20 E HN 0.564 nan 8.360 nan 0.000 0.465 21 A N 1.602 124.412 122.820 -0.016 0.000 2.545 21 A HA 0.224 4.544 4.320 0.000 0.000 0.253 21 A C 1.508 179.083 177.584 -0.014 0.000 1.074 21 A CA 0.792 52.820 52.037 -0.014 0.000 0.760 21 A CB -0.124 18.867 19.000 -0.015 0.000 1.005 21 A HN 0.422 nan 8.150 nan 0.000 0.506 22 E N 2.393 122.586 120.200 -0.012 0.000 2.033 22 E HA -0.028 4.322 4.350 0.000 0.000 0.199 22 E C 1.124 177.717 176.600 -0.011 0.000 1.011 22 E CA 2.111 58.504 56.400 -0.012 0.000 0.815 22 E CB -0.785 28.910 29.700 -0.009 0.000 0.755 22 E HN 1.458 nan 8.360 nan 0.000 0.451 23 E N -0.545 119.650 120.200 -0.009 0.000 2.969 23 E HA 0.674 5.024 4.350 0.000 0.000 0.213 23 E C 1.072 177.667 176.600 -0.008 0.000 1.107 23 E CA 0.686 57.081 56.400 -0.008 0.000 1.007 23 E CB -0.345 29.352 29.700 -0.005 0.000 1.326 23 E HN 0.680 nan 8.360 nan 0.000 0.432 24 S N -0.078 115.616 115.700 -0.010 0.000 2.404 24 S HA 0.173 4.643 4.470 0.000 0.000 0.223 24 S C 1.729 176.325 174.600 -0.007 0.000 1.040 24 S CA 1.382 59.576 58.200 -0.010 0.000 0.957 24 S CB -0.126 63.065 63.200 -0.015 0.000 0.826 24 S HN 0.943 nan 8.310 nan 0.000 0.491 25 T N 1.356 115.906 114.554 -0.006 0.000 4.358 25 T HA -0.185 4.165 4.350 0.000 0.000 0.326 25 T C 0.824 175.524 174.700 0.001 0.000 0.793 25 T CA 1.070 63.169 62.100 -0.001 0.000 1.973 25 T CB -2.258 66.612 68.868 0.003 0.000 1.915 25 T HN 0.783 nan 8.240 nan 0.000 0.920 26 Q N -0.267 119.529 119.800 -0.007 0.000 2.245 26 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 26 Q C 2.392 178.389 176.000 -0.004 0.000 0.955 26 Q CA 1.300 57.097 55.803 -0.010 0.000 0.870 26 Q CB -0.046 28.677 28.738 -0.026 0.000 0.945 26 Q HN 0.575 nan 8.270 nan 0.000 0.461 27 V N 1.903 121.816 119.914 -0.002 0.000 2.295 27 V HA -0.256 3.864 4.120 0.000 0.000 0.246 27 V C 2.003 178.116 176.094 0.031 0.000 1.049 27 V CA 2.055 64.361 62.300 0.009 0.000 1.024 27 V CB -0.529 31.296 31.823 0.004 0.000 0.648 27 V HN 0.350 nan 8.190 nan 0.000 0.447 28 E N -0.179 120.037 120.200 0.026 0.000 2.110 28 E HA -0.279 4.072 4.350 0.000 0.000 0.193 28 E C 2.237 178.865 176.600 0.046 0.000 0.988 28 E CA 1.405 57.826 56.400 0.034 0.000 0.804 28 E CB -0.105 29.609 29.700 0.023 0.000 0.745 28 E HN 0.731 nan 8.360 nan 0.000 0.458 29 E N 1.049 121.273 120.200 0.041 0.000 2.051 29 E HA -0.185 4.165 4.350 0.000 0.000 0.192 29 E C 2.125 178.782 176.600 0.095 0.000 0.991 29 E CA 0.738 57.169 56.400 0.052 0.000 0.799 29 E CB 0.000 29.721 29.700 0.035 0.000 0.748 29 E HN 0.186 nan 8.360 nan 0.000 0.449 30 L N 0.709 121.993 121.223 0.100 0.000 2.046 30 L HA -0.172 4.168 4.340 0.000 0.000 0.208 30 L C 2.456 179.499 176.870 0.288 0.000 1.077 30 L CA 1.420 56.380 54.840 0.200 0.000 0.747 30 L CB -0.366 41.726 42.059 0.054 0.000 0.896 30 L HN 0.205 nan 8.230 nan 0.000 0.432 31 E N -0.075 120.226 120.200 0.168 0.000 2.150 31 E HA -0.230 4.120 4.350 0.000 0.000 0.193 31 E C 2.566 179.225 176.600 0.098 0.000 0.985 31 E CA 1.192 57.674 56.400 0.138 0.000 0.814 31 E CB -0.142 29.612 29.700 0.089 0.000 0.752 31 E HN 0.509 nan 8.360 nan 0.000 0.466 32 R N 1.427 121.979 120.500 0.085 0.000 2.092 32 R HA -0.130 4.210 4.340 0.000 0.000 0.231 32 R C 1.540 177.865 176.300 0.043 0.000 1.119 32 R CA 1.829 57.961 56.100 0.053 0.000 0.970 32 R CB -1.035 29.293 30.300 0.047 0.000 0.864 32 R HN 0.038 nan 8.270 nan 0.000 0.440 33 D N -1.387 119.063 120.400 0.084 0.000 2.363 33 D HA 0.162 4.802 4.640 0.000 0.000 0.226 33 D C 1.197 177.425 176.300 -0.120 0.000 1.020 33 D CA 1.290 55.311 54.000 0.035 0.000 0.892 33 D CB 0.398 41.306 40.800 0.180 0.000 0.900 33 D HN 0.666 nan 8.370 nan 0.000 0.531 34 G N -0.635 108.124 108.800 -0.069 0.000 2.179 34 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 34 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 34 G C -0.131 174.676 174.900 -0.155 0.000 0.990 34 G CA -0.442 44.569 45.100 -0.148 0.000 0.646 34 G HN 0.174 nan 8.290 nan 0.000 0.517 35 W N 1.203 122.512 121.300 0.014 0.000 2.237 35 W HA 0.695 5.355 4.660 -0.000 0.000 0.335 35 W C 0.551 177.087 176.519 0.029 0.000 1.230 35 W CA -0.638 56.722 57.345 0.024 0.000 1.253 35 W CB 0.735 30.206 29.460 0.019 0.000 1.129 35 W HN -0.218 nan 8.180 nan 0.000 0.590 36 K N 2.221 122.808 120.400 0.312 0.000 2.213 36 K HA 0.552 4.872 4.320 0.000 0.000 0.270 36 K C -0.873 175.841 176.600 0.189 0.000 1.002 36 K CA -0.759 55.643 56.287 0.192 0.000 0.868 36 K CB 1.403 33.992 32.500 0.148 0.000 1.093 36 K HN 0.270 nan 8.250 nan 0.000 0.454 37 V N 1.398 121.392 119.914 0.133 0.000 2.823 37 V HA 0.483 4.603 4.120 0.000 0.000 0.312 37 V C -0.566 175.574 176.094 0.078 0.000 1.072 37 V CA -1.045 61.312 62.300 0.094 0.000 0.937 37 V CB 2.187 34.047 31.823 0.062 0.000 1.013 37 V HN 0.931 nan 8.190 nan 0.000 0.430 38 C N 5.445 124.792 119.300 0.079 0.000 2.608 38 C HA 0.823 5.283 4.460 0.000 0.000 0.325 38 C C -1.270 173.756 174.990 0.061 0.000 1.147 38 C CA -0.333 58.738 59.018 0.088 0.000 1.359 38 C CB 0.304 28.132 27.740 0.147 0.000 1.912 38 C HN 0.928 nan 8.230 nan 0.000 0.466 39 L N 5.431 126.636 121.223 -0.030 0.000 2.381 39 L HA 0.904 5.244 4.340 0.000 0.000 0.268 39 L C 0.512 177.131 176.870 -0.418 0.000 0.997 39 L CA 0.033 54.759 54.840 -0.190 0.000 0.818 39 L CB 2.215 44.189 42.059 -0.142 0.000 1.310 39 L HN 0.995 nan 8.230 nan 0.000 0.416 40 G N 0.588 108.777 108.800 -1.017 0.000 2.606 40 G HA2 0.784 4.744 3.960 0.000 0.000 0.300 40 G HA3 0.784 4.744 3.960 0.000 0.000 0.300 40 G C -1.888 172.307 174.900 -1.175 0.000 1.360 40 G CA -0.052 44.325 45.100 -1.206 0.000 0.783 40 G HN 0.613 nan 8.290 nan 0.000 0.484 41 K N -1.671 118.400 120.400 -0.548 0.000 2.527 41 K HA 0.972 5.292 4.320 0.000 0.000 0.260 41 K C -1.496 175.161 176.600 0.094 0.000 0.937 41 K CA -0.328 55.856 56.287 -0.173 0.000 0.826 41 K CB 2.016 34.435 32.500 -0.134 0.000 1.359 41 K HN 2.071 nan 8.250 nan 0.000 0.434 42 V N 0.092 120.085 119.914 0.132 0.000 3.023 42 V HA 0.867 4.987 4.120 0.000 0.000 0.294 42 V C -0.703 175.409 176.094 0.030 0.000 1.324 42 V CA 0.284 62.649 62.300 0.107 0.000 0.979 42 V CB 1.981 33.903 31.823 0.165 0.000 1.093 42 V HN 1.688 nan 8.190 nan 0.000 0.434 43 G N 2.562 111.357 108.800 -0.007 0.000 2.591 43 G HA2 0.788 4.748 3.960 0.000 0.000 0.306 43 G HA3 0.788 4.748 3.960 0.000 0.000 0.306 43 G C -1.027 173.843 174.900 -0.051 0.000 1.334 43 G CA 0.067 45.144 45.100 -0.039 0.000 0.981 43 G HN 1.313 nan 8.290 nan 0.000 0.491 44 S N 0.547 116.206 115.700 -0.069 0.000 2.645 44 S HA 0.389 4.859 4.470 0.000 0.000 0.268 44 S C 0.040 174.585 174.600 -0.091 0.000 1.110 44 S CA -0.558 57.591 58.200 -0.086 0.000 0.823 44 S CB 1.097 64.227 63.200 -0.118 0.000 1.091 44 S HN 0.492 nan 8.310 nan 0.000 0.466 45 M N 1.411 120.955 119.600 -0.094 0.000 2.333 45 M HA 0.305 4.785 4.480 0.000 0.000 0.257 45 M C -0.889 175.350 176.300 -0.101 0.000 1.078 45 M CA 0.153 55.404 55.300 -0.082 0.000 1.005 45 M CB 0.315 32.880 32.600 -0.058 0.000 1.444 45 M HN 0.386 nan 8.290 nan 0.000 0.496 46 D N 0.554 120.854 120.400 -0.167 0.000 2.425 46 D HA 0.332 4.972 4.640 0.000 0.000 0.240 46 D C 0.532 176.651 176.300 -0.302 0.000 1.080 46 D CA -0.030 53.811 54.000 -0.265 0.000 0.836 46 D CB 2.021 42.514 40.800 -0.512 0.000 1.125 46 D HN 0.071 nan 8.370 nan 0.000 0.525 47 A N 2.764 125.482 122.820 -0.169 0.000 1.940 47 A HA -0.271 4.049 4.320 0.000 0.000 0.219 47 A C 1.739 179.256 177.584 -0.112 0.000 1.176 47 A CA 1.790 53.753 52.037 -0.122 0.000 0.631 47 A CB -0.908 18.052 19.000 -0.067 0.000 0.814 47 A HN 0.784 nan 8.150 nan 0.000 0.446 48 H N -0.857 118.196 119.070 -0.029 0.000 2.456 48 H HA 0.010 4.566 4.556 0.000 0.000 0.296 48 H C 1.633 176.947 175.328 -0.023 0.000 1.079 48 H CA 1.697 57.736 56.048 -0.016 0.000 1.322 48 H CB -0.285 29.477 29.762 -0.000 0.000 1.388 48 H HN 0.468 nan 8.280 nan 0.000 0.538 49 K N 0.437 120.619 120.400 -0.362 0.000 2.155 49 K HA -0.009 4.311 4.320 0.000 0.000 0.203 49 K C 2.073 178.613 176.600 -0.100 0.000 1.052 49 K CA 1.000 57.187 56.287 -0.167 0.000 0.948 49 K CB 0.201 32.556 32.500 -0.242 0.000 0.728 49 K HN 0.196 nan 8.250 nan 0.000 0.448 50 V N 1.805 121.642 119.914 -0.129 0.000 2.307 50 V HA -0.221 3.899 4.120 0.000 0.000 0.245 50 V C 2.163 178.159 176.094 -0.162 0.000 1.045 50 V CA 1.518 63.742 62.300 -0.127 0.000 1.024 50 V CB -0.369 31.378 31.823 -0.127 0.000 0.651 50 V HN 0.240 nan 8.190 nan 0.000 0.449 51 I N 0.734 121.233 120.570 -0.120 0.000 2.163 51 I HA -0.265 3.905 4.170 0.000 0.000 0.243 51 I C 2.695 178.765 176.117 -0.078 0.000 1.085 51 I CA 1.656 62.889 61.300 -0.111 0.000 1.347 51 I CB -0.644 37.335 38.000 -0.035 0.000 1.044 51 I HN 0.292 nan 8.210 nan 0.000 0.408 52 A N 0.744 123.553 122.820 -0.018 0.000 1.902 52 A HA -0.147 4.173 4.320 0.000 0.000 0.217 52 A C 2.561 180.126 177.584 -0.030 0.000 1.181 52 A CA 1.835 53.876 52.037 0.007 0.000 0.623 52 A CB -0.847 18.188 19.000 0.058 0.000 0.818 52 A HN 0.437 nan 8.150 nan 0.000 0.443 53 A N 0.011 122.794 122.820 -0.060 0.000 1.902 53 A HA -0.108 4.212 4.320 0.000 0.000 0.217 53 A C 2.122 179.610 177.584 -0.160 0.000 1.181 53 A CA 1.602 53.616 52.037 -0.039 0.000 0.623 53 A CB -0.623 18.388 19.000 0.018 0.000 0.818 53 A HN 0.508 nan 8.150 nan 0.000 0.443 54 I N -0.809 119.491 120.570 -0.450 0.000 2.252 54 I HA -0.235 3.935 4.170 0.000 0.000 0.245 54 I C 2.604 178.590 176.117 -0.219 0.000 1.102 54 I CA 1.708 62.620 61.300 -0.647 0.000 1.385 54 I CB -0.323 37.275 38.000 -0.671 0.000 1.064 54 I HN 0.522 nan 8.210 nan 0.000 0.414 55 E N 0.702 120.830 120.200 -0.121 0.000 2.047 55 E HA -0.202 4.148 4.350 0.000 0.000 0.191 55 E C 2.102 178.707 176.600 0.009 0.000 0.987 55 E CA 1.934 58.316 56.400 -0.029 0.000 0.799 55 E CB 0.064 29.769 29.700 0.008 0.000 0.752 55 E HN 0.391 nan 8.360 nan 0.000 0.449 56 T N 0.764 115.328 114.554 0.016 0.000 2.746 56 T HA -0.136 4.214 4.350 0.000 0.000 0.267 56 T C 1.865 176.605 174.700 0.068 0.000 1.039 56 T CA 1.374 63.500 62.100 0.043 0.000 1.142 56 T CB -0.289 68.606 68.868 0.046 0.000 0.866 56 T HN 0.319 nan 8.240 nan 0.000 0.444 57 A N 1.258 124.140 122.820 0.103 0.000 1.930 57 A HA -0.065 4.255 4.320 0.000 0.000 0.217 57 A C 2.605 180.268 177.584 0.130 0.000 1.175 57 A CA 1.812 53.945 52.037 0.160 0.000 0.627 57 A CB -0.768 18.440 19.000 0.345 0.000 0.815 57 A HN 0.438 nan 8.150 nan 0.000 0.443 58 S N -0.303 115.459 115.700 0.104 0.000 2.383 58 S HA -0.115 4.355 4.470 0.000 0.000 0.227 58 S C 1.923 176.565 174.600 0.069 0.000 1.026 58 S CA 1.552 59.804 58.200 0.087 0.000 0.981 58 S CB -0.165 63.069 63.200 0.057 0.000 0.818 58 S HN 0.627 nan 8.310 nan 0.000 0.472 59 K N 0.756 121.191 120.400 0.058 0.000 2.116 59 K HA 0.077 4.397 4.320 0.000 0.000 0.203 59 K C 2.025 178.656 176.600 0.050 0.000 1.052 59 K CA 0.617 56.934 56.287 0.051 0.000 0.952 59 K CB 0.015 32.542 32.500 0.045 0.000 0.729 59 K HN 0.053 nan 8.250 nan 0.000 0.446 60 K N 0.698 121.131 120.400 0.055 0.000 2.097 60 K HA -0.054 4.266 4.320 0.000 0.000 0.205 60 K C 2.082 178.712 176.600 0.050 0.000 1.050 60 K CA 1.515 57.831 56.287 0.049 0.000 0.938 60 K CB -0.226 32.305 32.500 0.052 0.000 0.718 60 K HN 0.158 nan 8.250 nan 0.000 0.442 61 S N -0.611 115.125 115.700 0.060 0.000 2.603 61 S HA 0.108 4.578 4.470 0.000 0.000 0.220 61 S C 1.306 175.940 174.600 0.057 0.000 0.967 61 S CA 0.587 58.821 58.200 0.058 0.000 0.920 61 S CB -0.058 63.183 63.200 0.069 0.000 0.773 61 S HN 0.392 nan 8.310 nan 0.000 0.529 62 G N 0.501 109.334 108.800 0.055 0.000 2.143 62 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 62 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 62 G C 0.590 175.526 174.900 0.061 0.000 0.991 62 G CA 0.245 45.377 45.100 0.052 0.000 0.689 62 G HN 0.573 nan 8.290 nan 0.000 0.522 63 V N 0.186 120.142 119.914 0.070 0.000 2.548 63 V HA 0.187 4.307 4.120 0.000 0.000 0.249 63 V C 1.531 177.668 176.094 0.071 0.000 1.055 63 V CA 2.117 64.466 62.300 0.082 0.000 1.065 63 V CB -0.399 31.480 31.823 0.094 0.000 0.681 63 V HN 0.835 nan 8.190 nan 0.000 0.462 64 I N -3.200 117.405 120.570 0.058 0.000 2.828 64 I HA 0.522 4.692 4.170 0.000 0.000 0.302 64 I C -0.479 175.663 176.117 0.042 0.000 1.101 64 I CA -1.025 60.303 61.300 0.046 0.000 1.031 64 I CB 1.798 39.821 38.000 0.038 0.000 1.231 64 I HN -0.113 nan 8.210 nan 0.000 0.427 65 Q N 2.265 122.087 119.800 0.036 0.000 2.330 65 Q HA 0.165 4.505 4.340 0.000 0.000 0.279 65 Q C 0.646 176.670 176.000 0.040 0.000 1.024 65 Q CA -0.094 55.730 55.803 0.036 0.000 0.900 65 Q CB 1.171 29.928 28.738 0.032 0.000 1.221 65 Q HN 0.776 nan 8.270 nan 0.000 0.396 66 S N 1.395 117.119 115.700 0.039 0.000 2.470 66 S HA -0.088 4.382 4.470 0.000 0.000 0.225 66 S C 0.345 174.971 174.600 0.043 0.000 1.006 66 S CA 0.667 58.891 58.200 0.040 0.000 0.934 66 S CB 0.052 63.273 63.200 0.035 0.000 0.778 66 S HN 0.667 nan 8.310 nan 0.000 0.517 67 E N 0.526 120.750 120.200 0.040 0.000 2.227 67 E HA 0.598 4.948 4.350 0.000 0.000 0.268 67 E C 0.365 176.997 176.600 0.054 0.000 0.990 67 E CA -0.216 56.209 56.400 0.041 0.000 0.856 67 E CB 0.680 30.399 29.700 0.031 0.000 1.159 67 E HN 0.140 nan 8.360 nan 0.000 0.401 68 G N 0.518 109.357 108.800 0.064 0.000 2.795 68 G HA2 -0.292 3.668 3.960 0.000 0.000 0.664 68 G HA3 -0.292 3.668 3.960 0.000 0.000 0.664 68 G C -0.477 174.521 174.900 0.163 0.000 1.381 68 G CA 0.008 45.162 45.100 0.090 0.000 0.853 68 G HN 0.702 nan 8.290 nan 0.000 0.545 69 Y N 0.525 120.830 120.300 0.008 0.000 2.559 69 Y HA 0.251 4.801 4.550 0.000 0.000 0.279 69 Y C 2.857 178.786 175.900 0.048 0.000 1.117 69 Y CA 1.582 59.694 58.100 0.019 0.000 1.263 69 Y CB -0.370 38.089 38.460 -0.002 0.000 1.230 69 Y HN 0.747 nan 8.280 nan 0.000 0.528 70 R N 0.899 121.385 120.500 -0.023 0.000 2.162 70 R HA -0.269 4.071 4.340 0.000 0.000 0.245 70 R C 1.872 178.109 176.300 -0.105 0.000 1.129 70 R CA 2.775 58.807 56.100 -0.112 0.000 0.940 70 R CB -0.309 29.968 30.300 -0.039 0.000 0.875 70 R HN 0.481 nan 8.270 nan 0.000 0.437 71 E N -0.571 119.601 120.200 -0.046 0.000 2.152 71 E HA -0.094 4.256 4.350 0.000 0.000 0.192 71 E C 2.073 178.654 176.600 -0.032 0.000 0.983 71 E CA 1.181 57.560 56.400 -0.034 0.000 0.818 71 E CB 0.061 29.759 29.700 -0.002 0.000 0.758 71 E HN 0.344 nan 8.360 nan 0.000 0.467 72 S N 0.014 115.701 115.700 -0.021 0.000 2.383 72 S HA -0.153 4.317 4.470 0.000 0.000 0.227 72 S C 1.777 176.348 174.600 -0.049 0.000 1.026 72 S CA 0.634 58.840 58.200 0.011 0.000 0.981 72 S CB -0.266 62.998 63.200 0.106 0.000 0.818 72 S HN 0.400 nan 8.310 nan 0.000 0.472 73 H N 1.416 120.272 119.070 -0.356 0.000 2.321 73 H HA -0.028 4.528 4.556 0.000 0.000 0.300 73 H C 2.267 177.556 175.328 -0.064 0.000 1.087 73 H CA 1.527 57.347 56.048 -0.380 0.000 1.319 73 H CB -0.245 29.071 29.762 -0.743 0.000 1.379 73 H HN 0.398 nan 8.280 nan 0.000 0.501 74 A N 1.169 123.931 122.820 -0.098 0.000 1.902 74 A HA -0.145 4.175 4.320 0.000 0.000 0.217 74 A C 2.506 180.040 177.584 -0.083 0.000 1.181 74 A CA 1.417 53.373 52.037 -0.134 0.000 0.623 74 A CB -0.819 18.078 19.000 -0.171 0.000 0.818 74 A HN 0.424 nan 8.150 nan 0.000 0.443 75 L N -1.736 119.457 121.223 -0.048 0.000 2.093 75 L HA -0.110 4.230 4.340 0.000 0.000 0.208 75 L C 2.279 179.123 176.870 -0.044 0.000 1.085 75 L CA 2.220 57.042 54.840 -0.029 0.000 0.755 75 L CB -0.851 41.204 42.059 -0.007 0.000 0.904 75 L HN 0.526 nan 8.230 nan 0.000 0.435 76 Y N -0.708 119.488 120.300 -0.173 0.000 2.145 76 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 76 Y C 2.702 178.427 175.900 -0.293 0.000 1.145 76 Y CA 2.212 60.169 58.100 -0.239 0.000 1.148 76 Y CB -0.246 38.034 38.460 -0.301 0.000 0.981 76 Y HN 0.334 nan 8.280 nan 0.000 0.507 77 H N -0.732 118.261 119.070 -0.130 0.000 2.423 77 H HA -0.038 4.518 4.556 0.000 0.000 0.297 77 H C 2.289 177.536 175.328 -0.135 0.000 1.075 77 H CA 1.095 57.049 56.048 -0.157 0.000 1.342 77 H CB -0.403 29.263 29.762 -0.160 0.000 1.395 77 H HN 0.529 nan 8.280 nan 0.000 0.530 78 A N 0.420 123.230 122.820 -0.017 0.000 1.930 78 A HA -0.129 4.191 4.320 0.000 0.000 0.217 78 A C 2.580 180.130 177.584 -0.056 0.000 1.175 78 A CA 1.845 53.880 52.037 -0.004 0.000 0.627 78 A CB -0.714 18.291 19.000 0.009 0.000 0.815 78 A HN 0.335 nan 8.150 nan 0.000 0.443 79 T N 0.115 114.578 114.554 -0.150 0.000 2.777 79 T HA -0.117 4.233 4.350 0.000 0.000 0.266 79 T C 1.980 176.546 174.700 -0.223 0.000 1.040 79 T CA 1.524 63.504 62.100 -0.199 0.000 1.141 79 T CB -0.245 68.457 68.868 -0.276 0.000 0.868 79 T HN 0.278 nan 8.240 nan 0.000 0.444 80 M N 1.366 120.776 119.600 -0.317 0.000 2.117 80 M HA -0.057 4.423 4.480 0.000 0.000 0.262 80 M C 2.219 178.505 176.300 -0.023 0.000 1.065 80 M CA 1.507 56.653 55.300 -0.257 0.000 1.114 80 M CB -1.055 31.378 32.600 -0.279 0.000 1.361 80 M HN 0.387 nan 8.290 nan 0.000 0.408 81 E N 0.121 120.361 120.200 0.065 0.000 2.110 81 E HA -0.118 4.233 4.350 0.000 0.000 0.193 81 E C 2.072 178.753 176.600 0.135 0.000 0.988 81 E CA 1.252 57.758 56.400 0.177 0.000 0.804 81 E CB -0.124 29.644 29.700 0.114 0.000 0.745 81 E HN 0.502 nan 8.360 nan 0.000 0.458 82 A N 1.337 124.189 122.820 0.053 0.000 1.930 82 A HA -0.124 4.197 4.320 0.000 0.000 0.217 82 A C 2.182 179.789 177.584 0.038 0.000 1.175 82 A CA 0.871 52.939 52.037 0.051 0.000 0.627 82 A CB -0.550 18.461 19.000 0.020 0.000 0.815 82 A HN 0.133 nan 8.150 nan 0.000 0.443 83 L N -1.556 119.650 121.223 -0.028 0.000 2.275 83 L HA -0.185 4.155 4.340 0.000 0.000 0.215 83 L C 2.391 179.226 176.870 -0.058 0.000 1.119 83 L CA 1.207 56.003 54.840 -0.074 0.000 0.790 83 L CB -0.582 41.381 42.059 -0.161 0.000 0.919 83 L HN 0.508 nan 8.230 nan 0.000 0.443 84 H N -0.701 118.367 119.070 -0.003 0.000 2.353 84 H HA -0.118 4.438 4.556 0.000 0.000 0.300 84 H C 2.249 177.597 175.328 0.033 0.000 1.090 84 H CA 1.485 57.541 56.048 0.014 0.000 1.327 84 H CB -0.109 29.664 29.762 0.018 0.000 1.383 84 H HN 0.318 nan 8.280 nan 0.000 0.508 85 G N -0.498 108.405 108.800 0.171 0.000 2.422 85 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 85 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 85 G C 1.706 176.685 174.900 0.131 0.000 1.140 85 G CA 0.963 46.148 45.100 0.142 0.000 0.775 85 G HN 0.259 nan 8.290 nan 0.000 0.545 86 V N 1.414 121.385 119.914 0.096 0.000 2.407 86 V HA -0.107 4.013 4.120 0.000 0.000 0.245 86 V C 3.193 179.316 176.094 0.047 0.000 1.041 86 V CA 2.340 64.682 62.300 0.069 0.000 1.040 86 V CB -0.467 31.367 31.823 0.019 0.000 0.671 86 V HN 0.619 nan 8.190 nan 0.000 0.455 87 T N -2.869 111.698 114.554 0.021 0.000 3.051 87 T HA 0.033 4.383 4.350 0.000 0.000 0.255 87 T C 1.000 175.725 174.700 0.041 0.000 1.085 87 T CA -0.045 62.059 62.100 0.008 0.000 1.109 87 T CB -0.185 68.657 68.868 -0.042 0.000 0.921 87 T HN 0.376 nan 8.240 nan 0.000 0.488 88 R N 1.192 121.736 120.500 0.074 0.000 3.188 88 R HA -0.128 4.212 4.340 0.000 0.000 0.247 88 R C 1.101 177.450 176.300 0.081 0.000 0.918 88 R CA 0.347 56.502 56.100 0.092 0.000 0.629 88 R CB -1.821 28.531 30.300 0.087 0.000 1.087 88 R HN 0.835 nan 8.270 nan 0.000 0.462 89 G N -1.137 107.721 108.800 0.096 0.000 3.435 89 G HA2 -0.178 3.782 3.960 0.000 0.000 0.197 89 G HA3 -0.178 3.782 3.960 0.000 0.000 0.197 89 G C -0.679 174.255 174.900 0.057 0.000 1.497 89 G CA -0.245 44.903 45.100 0.080 0.000 1.043 89 G HN 0.217 nan 8.290 nan 0.000 0.466 90 E N 0.527 120.743 120.200 0.027 0.000 2.185 90 E HA 0.472 4.822 4.350 0.000 0.000 0.261 90 E C -0.483 176.100 176.600 -0.029 0.000 0.879 90 E CA -0.638 55.765 56.400 0.005 0.000 0.756 90 E CB 1.560 31.265 29.700 0.008 0.000 1.152 90 E HN 0.383 nan 8.360 nan 0.000 0.416 91 M N 4.744 124.307 119.600 -0.062 0.000 3.706 91 M HA 0.203 4.683 4.480 0.000 0.000 0.204 91 M C -1.209 175.055 176.300 -0.060 0.000 1.455 91 M CA 0.280 55.520 55.300 -0.100 0.000 1.659 91 M CB -0.443 32.059 32.600 -0.163 0.000 1.076 91 M HN 0.287 nan 8.290 nan 0.000 0.577 92 L N 0.787 121.984 121.223 -0.042 0.000 2.422 92 L HA 0.480 4.820 4.340 0.000 0.000 0.264 92 L C -0.295 176.554 176.870 -0.035 0.000 0.984 92 L CA -0.667 54.154 54.840 -0.030 0.000 0.819 92 L CB 2.281 44.331 42.059 -0.015 0.000 1.330 92 L HN 0.432 nan 8.230 nan 0.000 0.410 93 L N 0.794 121.994 121.223 -0.039 0.000 3.405 93 L HA 0.363 4.703 4.340 0.000 0.000 0.176 93 L C 2.146 178.993 176.870 -0.038 0.000 1.340 93 L CA 0.733 55.544 54.840 -0.047 0.000 0.975 93 L CB -0.634 41.386 42.059 -0.064 0.000 1.509 93 L HN 0.816 nan 8.230 nan 0.000 0.646 94 G N 0.386 109.162 108.800 -0.039 0.000 2.469 94 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 94 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 94 G C 1.706 176.596 174.900 -0.017 0.000 1.136 94 G CA 1.350 46.432 45.100 -0.029 0.000 0.759 94 G HN 0.491 nan 8.290 nan 0.000 0.562 95 S N -0.004 115.689 115.700 -0.011 0.000 2.442 95 S HA 0.093 4.563 4.470 0.000 0.000 0.236 95 S C 1.718 176.314 174.600 -0.006 0.000 1.007 95 S CA 0.682 58.879 58.200 -0.004 0.000 0.965 95 S CB -0.152 63.048 63.200 0.001 0.000 0.773 95 S HN 0.262 nan 8.310 nan 0.000 0.504 96 L N 1.069 122.286 121.223 -0.011 0.000 3.017 96 L HA 0.428 4.768 4.340 0.000 0.000 0.255 96 L C 0.085 176.946 176.870 -0.015 0.000 1.247 96 L CA -0.413 54.421 54.840 -0.010 0.000 1.038 96 L CB 0.115 42.169 42.059 -0.009 0.000 1.380 96 L HN 0.209 nan 8.230 nan 0.000 0.548 97 L N 1.708 122.921 121.223 -0.017 0.000 3.634 97 L HA -0.247 4.093 4.340 0.000 0.000 0.423 97 L C 0.353 177.204 176.870 -0.031 0.000 1.253 97 L CA 1.159 55.987 54.840 -0.021 0.000 0.885 97 L CB -1.019 41.031 42.059 -0.015 0.000 1.789 97 L HN 0.659 nan 8.230 nan 0.000 0.904 98 R N -1.792 118.685 120.500 -0.038 0.000 2.808 98 R HA 0.881 5.221 4.340 0.000 0.000 0.272 98 R C -0.584 175.680 176.300 -0.060 0.000 0.995 98 R CA -0.322 55.746 56.100 -0.054 0.000 0.917 98 R CB 2.060 32.324 30.300 -0.060 0.000 1.217 98 R HN 0.120 nan 8.270 nan 0.000 0.471 99 T N 0.339 114.849 114.554 -0.073 0.000 2.906 99 T HA 0.593 4.943 4.350 0.000 0.000 0.295 99 T C -1.035 173.610 174.700 -0.092 0.000 1.061 99 T CA -0.527 61.527 62.100 -0.076 0.000 1.000 99 T CB 1.730 70.557 68.868 -0.068 0.000 1.103 99 T HN 0.674 nan 8.240 nan 0.000 0.486 100 V N 0.575 120.435 119.914 -0.091 0.000 2.823 100 V HA 1.026 5.146 4.120 0.000 0.000 0.312 100 V C -0.003 176.033 176.094 -0.097 0.000 1.072 100 V CA -0.707 61.532 62.300 -0.102 0.000 0.937 100 V CB 1.665 33.431 31.823 -0.096 0.000 1.013 100 V HN 1.180 nan 8.190 nan 0.000 0.430 101 G N 3.708 112.437 108.800 -0.118 0.000 2.675 101 G HA2 0.694 4.654 3.960 0.000 0.000 0.297 101 G HA3 0.694 4.654 3.960 0.000 0.000 0.297 101 G C -1.235 173.580 174.900 -0.142 0.000 1.399 101 G CA -0.604 44.429 45.100 -0.111 0.000 0.981 101 G HN 0.819 nan 8.290 nan 0.000 0.519 102 L N 1.406 122.574 121.223 -0.091 0.000 2.333 102 L HA 0.698 5.038 4.340 0.000 0.000 0.263 102 L C 0.046 176.899 176.870 -0.027 0.000 1.014 102 L CA -1.166 53.624 54.840 -0.083 0.000 0.820 102 L CB 2.758 44.808 42.059 -0.015 0.000 1.352 102 L HN 0.354 nan 8.230 nan 0.000 0.421 103 R N 1.164 121.643 120.500 -0.035 0.000 2.637 103 R HA 0.728 5.068 4.340 0.000 0.000 0.291 103 R C -1.484 174.853 176.300 0.062 0.000 0.963 103 R CA -0.615 55.452 56.100 -0.056 0.000 0.901 103 R CB 2.336 32.607 30.300 -0.048 0.000 1.160 103 R HN 0.484 nan 8.270 nan 0.000 0.457 104 F N -0.725 119.219 119.950 -0.011 0.000 2.613 104 F HA 0.895 5.423 4.527 0.000 0.000 0.314 104 F C -1.395 174.406 175.800 0.001 0.000 1.075 104 F CA -1.338 56.660 58.000 -0.003 0.000 0.945 104 F CB 1.748 40.741 39.000 -0.012 0.000 1.310 104 F HN 0.538 nan 8.300 nan 0.000 0.467 105 A N 1.541 124.529 122.820 0.281 0.000 2.455 105 A HA 0.799 5.119 4.320 0.000 0.000 0.300 105 A C -2.010 175.689 177.584 0.191 0.000 1.040 105 A CA -0.844 51.291 52.037 0.164 0.000 0.697 105 A CB 1.715 20.744 19.000 0.048 0.000 1.265 105 A HN 0.932 nan 8.150 nan 0.000 0.407 106 V N 2.634 122.650 119.914 0.170 0.000 2.483 106 V HA 0.585 4.706 4.120 0.000 0.000 0.297 106 V C -0.949 175.200 176.094 0.091 0.000 1.027 106 V CA -0.457 61.919 62.300 0.126 0.000 0.855 106 V CB 1.299 33.203 31.823 0.135 0.000 0.995 106 V HN 0.831 nan 8.190 nan 0.000 0.424 107 L N 5.091 126.357 121.223 0.070 0.000 2.365 107 L HA 0.749 5.090 4.340 0.000 0.000 0.273 107 L C -0.404 176.578 176.870 0.187 0.000 1.000 107 L CA -0.362 54.520 54.840 0.069 0.000 0.819 107 L CB 1.731 43.722 42.059 -0.112 0.000 1.284 107 L HN 0.750 nan 8.230 nan 0.000 0.418 108 R N 3.357 124.044 120.500 0.311 0.000 2.532 108 R HA 0.813 5.153 4.340 0.000 0.000 0.297 108 R C -0.950 175.646 176.300 0.493 0.000 0.984 108 R CA -0.067 56.245 56.100 0.354 0.000 0.884 108 R CB 1.673 32.102 30.300 0.216 0.000 1.182 108 R HN 0.908 nan 8.270 nan 0.000 0.442 109 G N 1.883 110.962 108.800 0.466 0.000 2.320 109 G HA2 0.026 3.986 3.960 0.000 0.000 0.296 109 G HA3 0.026 3.986 3.960 0.000 0.000 0.296 109 G C -1.952 173.052 174.900 0.174 0.000 1.306 109 G CA -0.849 44.320 45.100 0.116 0.000 0.836 109 G HN 0.484 nan 8.290 nan 0.000 0.517 110 N N 1.220 119.866 118.700 -0.091 0.000 2.439 110 N HA 0.470 5.210 4.740 0.000 0.000 0.249 110 N C -1.422 174.091 175.510 0.004 0.000 1.003 110 N CA -2.239 50.877 53.050 0.110 0.000 0.942 110 N CB 2.086 40.628 38.487 0.092 0.000 1.115 110 N HN 0.197 nan 8.380 nan 0.000 0.505 111 P HA 0.066 nan 4.420 nan 0.000 0.255 111 P C -0.544 176.564 177.300 -0.320 0.000 1.248 111 P CA 0.277 63.321 63.100 -0.093 0.000 0.807 111 P CB 0.165 31.732 31.700 -0.221 0.000 1.150 112 Y N 0.346 120.626 120.300 -0.034 0.000 2.432 112 Y HA 0.232 4.782 4.550 0.000 0.000 0.322 112 Y C 2.120 178.061 175.900 0.069 0.000 1.246 112 Y CA -0.524 57.570 58.100 -0.011 0.000 1.268 112 Y CB 0.715 39.137 38.460 -0.063 0.000 1.276 112 Y HN -0.225 nan 8.280 nan 0.000 0.499 113 E N -0.002 120.340 120.200 0.236 0.000 2.107 113 E HA -0.092 4.258 4.350 0.000 0.000 0.191 113 E C 0.331 177.019 176.600 0.146 0.000 0.982 113 E CA 0.854 57.364 56.400 0.182 0.000 0.809 113 E CB 0.071 29.814 29.700 0.072 0.000 0.756 113 E HN 0.324 nan 8.360 nan 0.000 0.459 114 S N 0.784 116.568 115.700 0.140 0.000 2.499 114 S HA -0.007 4.463 4.470 0.000 0.000 0.275 114 S C 0.776 175.438 174.600 0.103 0.000 1.257 114 S CA -0.322 57.933 58.200 0.093 0.000 1.050 114 S CB 1.192 64.426 63.200 0.057 0.000 0.937 114 S HN 0.213 nan 8.310 nan 0.000 0.490 115 E N 3.981 124.226 120.200 0.074 0.000 2.338 115 E HA -0.060 4.290 4.350 0.000 0.000 0.197 115 E C 1.680 178.322 176.600 0.071 0.000 1.007 115 E CA 0.842 57.283 56.400 0.067 0.000 0.849 115 E CB -0.164 29.560 29.700 0.039 0.000 0.774 115 E HN 0.839 nan 8.360 nan 0.000 0.506 116 A N 0.916 123.770 122.820 0.057 0.000 2.168 116 A HA -0.101 4.219 4.320 0.000 0.000 0.215 116 A C 1.673 179.297 177.584 0.066 0.000 1.152 116 A CA 0.653 52.718 52.037 0.046 0.000 0.716 116 A CB -0.142 18.872 19.000 0.024 0.000 0.794 116 A HN 0.159 nan 8.150 nan 0.000 0.465 117 E N -0.285 119.976 120.200 0.102 0.000 2.418 117 E HA 0.155 4.505 4.350 0.000 0.000 0.197 117 E C 1.415 178.212 176.600 0.329 0.000 1.026 117 E CA 0.641 57.147 56.400 0.175 0.000 0.862 117 E CB -0.617 29.135 29.700 0.086 0.000 0.799 117 E HN 0.686 nan 8.360 nan 0.000 0.518 118 G N 1.649 110.584 108.800 0.225 0.000 2.692 118 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 118 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 118 G C -0.572 174.517 174.900 0.315 0.000 1.340 118 G CA -0.083 45.131 45.100 0.189 0.000 0.896 118 G HN 0.173 nan 8.290 nan 0.000 0.570 119 D N -0.380 120.138 120.400 0.196 0.000 2.304 119 D HA 0.612 5.252 4.640 0.000 0.000 0.247 119 D C -0.093 176.341 176.300 0.224 0.000 1.089 119 D CA 0.350 54.498 54.000 0.247 0.000 0.910 119 D CB 0.694 41.571 40.800 0.128 0.000 1.199 119 D HN 0.431 nan 8.370 nan 0.000 0.426 120 W N 0.920 122.333 121.300 0.189 0.000 2.902 120 W HA 0.620 5.280 4.660 0.000 0.000 0.346 120 W C -0.497 176.129 176.519 0.178 0.000 1.139 120 W CA -0.806 56.661 57.345 0.203 0.000 1.139 120 W CB 1.138 30.758 29.460 0.267 0.000 1.439 120 W HN 0.095 nan 8.180 nan 0.000 0.558 121 I N 1.681 122.458 120.570 0.344 0.000 2.686 121 I HA 0.776 4.946 4.170 0.000 0.000 0.295 121 I C -1.137 175.102 176.117 0.204 0.000 1.114 121 I CA -0.851 60.587 61.300 0.229 0.000 1.038 121 I CB 1.446 39.518 38.000 0.119 0.000 1.238 121 I HN 0.482 nan 8.210 nan 0.000 0.420 122 A N 6.771 129.682 122.820 0.152 0.000 2.343 122 A HA 0.773 5.093 4.320 0.000 0.000 0.316 122 A C -1.581 176.048 177.584 0.075 0.000 1.104 122 A CA -0.486 51.615 52.037 0.106 0.000 0.768 122 A CB 1.699 20.739 19.000 0.067 0.000 1.213 122 A HN 0.429 nan 8.150 nan 0.000 0.456 123 V N 2.281 122.233 119.914 0.064 0.000 2.409 123 V HA 0.557 4.677 4.120 0.000 0.000 0.291 123 V C -0.036 176.099 176.094 0.068 0.000 1.020 123 V CA -0.275 62.057 62.300 0.053 0.000 0.848 123 V CB 1.511 33.337 31.823 0.005 0.000 0.990 123 V HN 0.891 nan 8.190 nan 0.000 0.430 124 S N 6.074 121.831 115.700 0.095 0.000 2.500 124 S HA 0.815 5.285 4.470 0.000 0.000 0.301 124 S C -0.713 173.974 174.600 0.146 0.000 1.092 124 S CA -0.587 57.681 58.200 0.113 0.000 1.030 124 S CB 1.518 64.776 63.200 0.097 0.000 1.031 124 S HN 0.515 nan 8.310 nan 0.000 0.483 125 L N 3.170 124.480 121.223 0.144 0.000 2.386 125 L HA 0.668 5.008 4.340 0.000 0.000 0.271 125 L C -1.399 175.536 176.870 0.108 0.000 0.993 125 L CA -0.924 53.993 54.840 0.127 0.000 0.819 125 L CB 1.610 43.715 42.059 0.076 0.000 1.294 125 L HN 0.720 nan 8.230 nan 0.000 0.414 126 Y N 1.543 121.764 120.300 -0.130 0.000 2.442 126 Y HA 0.780 5.330 4.550 0.000 0.000 0.330 126 Y C -0.327 175.405 175.900 -0.280 0.000 1.100 126 Y CA -0.224 57.648 58.100 -0.378 0.000 1.034 126 Y CB 2.142 40.324 38.460 -0.464 0.000 1.285 126 Y HN 0.693 nan 8.280 nan 0.000 0.440 127 G N 2.046 110.084 108.800 -1.270 0.000 2.498 127 G HA2 0.458 4.418 3.960 0.000 0.000 0.181 127 G HA3 0.458 4.418 3.960 0.000 0.000 0.181 127 G C -1.205 173.293 174.900 -0.671 0.000 1.169 127 G CA -0.182 44.350 45.100 -0.947 0.000 0.992 127 G HN 1.050 nan 8.290 nan 0.000 0.490 128 T N -1.687 112.647 114.554 -0.366 0.000 2.906 128 T HA 0.773 5.123 4.350 0.000 0.000 0.295 128 T C -0.875 173.711 174.700 -0.190 0.000 1.061 128 T CA -0.567 61.393 62.100 -0.233 0.000 1.000 128 T CB 2.242 71.003 68.868 -0.179 0.000 1.103 128 T HN 1.141 nan 8.240 nan 0.000 0.486 129 I N 0.508 120.954 120.570 -0.206 0.000 2.647 129 I HA 0.758 4.928 4.170 0.000 0.000 0.295 129 I C -0.128 175.815 176.117 -0.289 0.000 1.078 129 I CA -0.221 60.952 61.300 -0.213 0.000 1.048 129 I CB 1.649 39.542 38.000 -0.179 0.000 1.239 129 I HN 1.184 nan 8.210 nan 0.000 0.421 130 G N 4.060 112.740 108.800 -0.200 0.000 2.341 130 G HA2 0.578 4.538 3.960 0.000 0.000 0.299 130 G HA3 0.578 4.538 3.960 0.000 0.000 0.299 130 G C -1.602 173.234 174.900 -0.106 0.000 1.274 130 G CA -0.168 44.826 45.100 -0.178 0.000 0.853 130 G HN 0.868 nan 8.290 nan 0.000 0.493 131 A N -0.260 122.513 122.820 -0.078 0.000 2.366 131 A HA 0.664 4.984 4.320 0.000 0.000 0.249 131 A C -1.940 175.614 177.584 -0.050 0.000 1.084 131 A CA -0.903 51.103 52.037 -0.052 0.000 0.794 131 A CB 0.050 19.029 19.000 -0.035 0.000 1.034 131 A HN 0.301 nan 8.150 nan 0.000 0.491 132 P HA 0.254 nan 4.420 nan 0.000 0.238 132 P C -1.055 176.226 177.300 -0.031 0.000 1.714 132 P CA 0.818 63.896 63.100 -0.037 0.000 0.908 132 P CB -0.519 31.163 31.700 -0.031 0.000 1.893 133 I N -0.369 120.181 120.570 -0.033 0.000 2.571 133 I HA 0.200 4.370 4.170 0.000 0.000 0.286 133 I C 0.335 176.434 176.117 -0.029 0.000 1.134 133 I CA -1.202 60.082 61.300 -0.026 0.000 1.052 133 I CB 2.397 40.385 38.000 -0.020 0.000 1.237 133 I HN -0.166 nan 8.210 nan 0.000 0.435 134 K N 4.337 124.721 120.400 -0.027 0.000 2.530 134 K HA 0.146 4.466 4.320 0.000 0.000 0.280 134 K C 1.139 177.725 176.600 -0.023 0.000 1.004 134 K CA 1.744 58.014 56.287 -0.028 0.000 1.071 134 K CB 0.257 32.743 32.500 -0.024 0.000 0.876 134 K HN 0.949 nan 8.250 nan 0.000 0.487 135 G N 3.354 112.139 108.800 -0.025 0.000 2.317 135 G HA2 -0.250 3.711 3.960 0.000 0.000 0.227 135 G HA3 -0.250 3.711 3.960 0.000 0.000 0.227 135 G C 0.178 175.070 174.900 -0.013 0.000 1.042 135 G CA 0.062 45.153 45.100 -0.015 0.000 0.623 135 G HN 0.553 nan 8.290 nan 0.000 0.509 136 L N 2.615 123.826 121.223 -0.021 0.000 2.423 136 L HA 0.494 4.834 4.340 0.000 0.000 0.249 136 L C 0.599 177.442 176.870 -0.046 0.000 1.276 136 L CA 0.153 54.981 54.840 -0.020 0.000 1.199 136 L CB -0.406 41.641 42.059 -0.020 0.000 1.407 136 L HN 0.635 nan 8.230 nan 0.000 0.410 137 E N 0.518 120.693 120.200 -0.042 0.000 2.423 137 E HA 0.528 4.878 4.350 0.000 0.000 0.280 137 E C -1.475 175.110 176.600 -0.025 0.000 1.030 137 E CA -0.927 55.411 56.400 -0.104 0.000 0.812 137 E CB 1.886 31.522 29.700 -0.107 0.000 1.313 137 E HN 0.350 nan 8.360 nan 0.000 0.456 138 H N -1.427 117.636 119.070 -0.010 0.000 2.960 138 H HA 0.516 5.072 4.556 0.000 0.000 0.338 138 H C -0.923 174.403 175.328 -0.003 0.000 1.261 138 H CA -1.016 55.037 56.048 0.008 0.000 1.136 138 H CB 0.692 30.472 29.762 0.030 0.000 1.875 138 H HN 0.505 nan 8.280 nan 0.000 0.550 139 E N -0.197 120.180 120.200 0.296 0.000 2.408 139 E HA 0.379 4.729 4.350 0.000 0.000 0.259 139 E C -0.474 176.296 176.600 0.282 0.000 1.110 139 E CA -0.021 56.490 56.400 0.185 0.000 0.929 139 E CB 0.803 30.687 29.700 0.306 0.000 0.971 139 E HN 0.579 nan 8.360 nan 0.000 0.438 140 T N 1.024 115.624 114.554 0.078 0.000 2.923 140 T HA 0.583 4.933 4.350 0.000 0.000 0.311 140 T C -1.893 172.864 174.700 0.095 0.000 1.183 140 T CA -0.610 61.594 62.100 0.174 0.000 1.020 140 T CB 0.432 69.332 68.868 0.053 0.000 1.165 140 T HN 0.299 nan 8.240 nan 0.000 0.482 141 F N 0.929 120.961 119.950 0.137 0.000 2.613 141 F HA 0.811 5.338 4.527 -0.000 0.000 0.310 141 F C 0.591 176.449 175.800 0.098 0.000 1.085 141 F CA -0.517 57.576 58.000 0.156 0.000 0.945 141 F CB 2.808 41.900 39.000 0.153 0.000 1.298 141 F HN 0.847 nan 8.300 nan 0.000 0.455 142 G N 0.699 109.677 108.800 0.297 0.000 2.768 142 G HA2 0.581 4.541 3.960 0.000 0.000 0.297 142 G HA3 0.581 4.541 3.960 0.000 0.000 0.297 142 G C -2.546 172.444 174.900 0.150 0.000 1.430 142 G CA -0.685 44.523 45.100 0.182 0.000 1.030 142 G HN 0.537 nan 8.290 nan 0.000 0.553 143 V N 0.738 120.724 119.914 0.119 0.000 2.623 143 V HA 0.885 5.005 4.120 0.000 0.000 0.304 143 V C 0.457 176.600 176.094 0.082 0.000 1.054 143 V CA -0.260 62.096 62.300 0.094 0.000 0.882 143 V CB 1.905 33.778 31.823 0.082 0.000 1.002 143 V HN 1.198 nan 8.190 nan 0.000 0.424 144 G N 4.247 113.092 108.800 0.075 0.000 2.513 144 G HA2 0.826 4.786 3.960 0.000 0.000 0.317 144 G HA3 0.826 4.786 3.960 0.000 0.000 0.317 144 G C -1.263 173.697 174.900 0.099 0.000 1.277 144 G CA -0.524 44.623 45.100 0.079 0.000 0.955 144 G HN 0.580 nan 8.290 nan 0.000 0.484 145 I N 1.666 122.318 120.570 0.136 0.000 2.545 145 I HA 0.447 4.617 4.170 0.000 0.000 0.292 145 I C -0.865 175.412 176.117 0.266 0.000 1.040 145 I CA -0.935 60.492 61.300 0.212 0.000 1.068 145 I CB 2.692 40.828 38.000 0.227 0.000 1.251 145 I HN 0.387 nan 8.210 nan 0.000 0.424 146 N N 2.997 121.869 118.700 0.286 0.000 2.591 146 N HA 0.324 5.064 4.740 0.000 0.000 0.263 146 N C -1.212 174.255 175.510 -0.072 0.000 1.308 146 N CA -0.643 52.483 53.050 0.127 0.000 0.837 146 N CB 1.636 40.094 38.487 -0.048 0.000 1.548 146 N HN 0.548 nan 8.380 nan 0.000 0.493 147 H N 1.083 119.805 119.070 -0.579 0.000 2.505 147 H HA 0.644 5.200 4.556 0.000 0.000 0.351 147 H C -0.291 174.748 175.328 -0.482 0.000 1.151 147 H CA -0.258 55.105 56.048 -1.141 0.000 1.339 147 H CB 1.528 30.442 29.762 -1.413 0.000 1.483 147 H HN 0.566 nan 8.280 nan 0.000 0.558 148 I N 0.000 120.341 120.570 -0.382 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.178 61.300 -0.204 0.000 1.566 148 I CB 0.000 37.935 38.000 -0.107 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494