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 1o9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTHKTKNDL PSNAKSTVIG ILNESLASVI DLALVTKQAH WNLKGPQFIA DATA SEQUENCE VHELLDTFRT QLDNHGDTIA ERVVQLGGTA LGSLQAVSST TKLKAYPTDI DATA SEQUENCE YKIHDHLDAL IERYGEVANM IRKAIDDSDE AGDPTTADIF TAASRDLDKS DATA SEQUENCE LWFLEAHVQE KS 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N -0.310 120.048 120.400 -0.070 0.000 2.610 2 K HA 0.573 4.894 4.320 0.002 0.000 0.278 2 K C -1.756 174.685 176.600 -0.264 0.000 0.964 2 K CA -0.788 55.407 56.287 -0.153 0.000 0.859 2 K CB 1.888 34.275 32.500 -0.189 0.000 1.434 2 K HN 0.535 nan 8.250 nan 0.000 0.410 3 T N 2.342 116.761 114.554 -0.225 0.000 2.851 3 T HA 0.195 4.546 4.350 0.002 0.000 0.298 3 T C -0.583 173.935 174.700 -0.303 0.000 0.977 3 T CA -0.181 61.811 62.100 -0.180 0.000 1.126 3 T CB -0.013 68.806 68.868 -0.082 0.000 0.916 3 T HN 0.336 nan 8.240 nan 0.000 0.529 4 H N 2.293 121.363 119.070 0.000 0.000 2.463 4 H HA 0.317 4.874 4.556 0.002 0.000 0.332 4 H C 0.213 175.540 175.328 -0.001 0.000 1.127 4 H CA -0.621 55.426 56.048 -0.001 0.000 1.238 4 H CB 1.256 31.017 29.762 -0.001 0.000 1.478 4 H HN 0.445 nan 8.280 nan 0.000 0.499 5 K N 1.410 121.870 120.400 0.101 0.000 2.350 5 K HA 0.187 4.508 4.320 0.002 0.000 0.279 5 K C 0.300 176.933 176.600 0.056 0.000 1.027 5 K CA 0.145 56.466 56.287 0.057 0.000 0.969 5 K CB 0.788 33.311 32.500 0.038 0.000 0.954 5 K HN 0.476 nan 8.250 nan 0.000 0.474 6 T N 0.722 115.298 114.554 0.037 0.000 2.894 6 T HA 0.201 4.552 4.350 0.002 0.000 0.309 6 T C 0.270 174.980 174.700 0.016 0.000 1.208 6 T CA -0.851 61.265 62.100 0.026 0.000 1.016 6 T CB 1.015 69.898 68.868 0.026 0.000 1.192 6 T HN 0.402 nan 8.240 nan 0.000 0.491 7 K N 1.929 122.335 120.400 0.011 0.000 2.365 7 K HA 0.031 4.352 4.320 0.002 0.000 0.199 7 K C 0.805 177.408 176.600 0.006 0.000 1.045 7 K CA 0.220 56.512 56.287 0.007 0.000 0.962 7 K CB -0.711 31.792 32.500 0.005 0.000 0.759 7 K HN 0.648 nan 8.250 nan 0.000 0.469 8 N N 3.082 121.786 118.700 0.007 0.000 2.315 8 N HA -0.119 4.622 4.740 0.002 0.000 0.270 8 N C 0.144 175.658 175.510 0.007 0.000 1.329 8 N CA -0.004 53.049 53.050 0.005 0.000 0.860 8 N CB 0.458 38.948 38.487 0.006 0.000 1.095 8 N HN 0.068 nan 8.380 nan 0.000 0.487 9 D N 3.532 123.935 120.400 0.005 0.000 2.358 9 D HA -0.011 4.630 4.640 0.002 0.000 0.224 9 D C 0.206 176.510 176.300 0.006 0.000 1.123 9 D CA -0.445 53.559 54.000 0.005 0.000 0.833 9 D CB -0.180 40.623 40.800 0.004 0.000 0.946 9 D HN 0.322 nan 8.370 nan 0.000 0.505 10 L N 1.433 122.660 121.223 0.007 0.000 2.540 10 L HA 0.203 4.544 4.340 0.002 0.000 0.276 10 L C -2.208 174.667 176.870 0.009 0.000 1.212 10 L CA -1.101 53.744 54.840 0.008 0.000 0.893 10 L CB 0.029 42.094 42.059 0.010 0.000 1.138 10 L HN -0.157 nan 8.230 nan 0.000 0.491 11 P HA 0.024 nan 4.420 nan 0.000 0.265 11 P C 0.426 177.731 177.300 0.009 0.000 1.187 11 P CA 0.247 63.351 63.100 0.007 0.000 0.766 11 P CB 0.550 32.254 31.700 0.007 0.000 0.820 12 S N 1.806 117.511 115.700 0.007 0.000 2.374 12 S HA -0.183 4.288 4.470 0.002 0.000 0.227 12 S C 1.554 176.159 174.600 0.008 0.000 1.037 12 S CA 1.491 59.695 58.200 0.007 0.000 1.024 12 S CB -0.680 62.523 63.200 0.004 0.000 0.861 12 S HN 0.557 nan 8.310 nan 0.000 0.456 13 N N 1.820 120.524 118.700 0.007 0.000 2.188 13 N HA 0.031 4.772 4.740 0.002 0.000 0.184 13 N C 1.787 177.304 175.510 0.011 0.000 1.018 13 N CA 1.208 54.262 53.050 0.007 0.000 0.858 13 N CB -0.629 37.861 38.487 0.005 0.000 0.989 13 N HN 0.437 nan 8.380 nan 0.000 0.426 14 A N 1.530 124.357 122.820 0.012 0.000 1.898 14 A HA -0.110 4.211 4.320 0.002 0.000 0.216 14 A C 2.134 179.730 177.584 0.021 0.000 1.181 14 A CA 1.201 53.248 52.037 0.016 0.000 0.620 14 A CB -0.307 18.703 19.000 0.016 0.000 0.819 14 A HN 0.220 nan 8.150 nan 0.000 0.442 15 K N -0.403 120.008 120.400 0.018 0.000 2.032 15 K HA -0.144 4.177 4.320 0.002 0.000 0.209 15 K C 2.468 179.082 176.600 0.023 0.000 1.048 15 K CA 1.554 57.853 56.287 0.021 0.000 0.927 15 K CB -0.297 32.214 32.500 0.018 0.000 0.712 15 K HN 0.441 nan 8.250 nan 0.000 0.441 16 S N 0.207 115.918 115.700 0.018 0.000 2.368 16 S HA -0.146 4.325 4.470 0.002 0.000 0.225 16 S C 1.931 176.544 174.600 0.021 0.000 1.030 16 S CA 1.884 60.094 58.200 0.018 0.000 0.999 16 S CB -0.356 62.851 63.200 0.011 0.000 0.844 16 S HN 0.289 nan 8.310 nan 0.000 0.459 17 T N 1.546 116.112 114.554 0.021 0.000 2.684 17 T HA -0.073 4.278 4.350 0.002 0.000 0.267 17 T C 1.817 176.539 174.700 0.037 0.000 1.036 17 T CA 1.680 63.793 62.100 0.022 0.000 1.148 17 T CB -0.497 68.382 68.868 0.018 0.000 0.863 17 T HN 0.277 nan 8.240 nan 0.000 0.436 18 V N 1.058 121.000 119.914 0.047 0.000 2.453 18 V HA -0.047 4.074 4.120 0.002 0.000 0.247 18 V C 2.361 178.504 176.094 0.082 0.000 1.048 18 V CA 1.038 63.385 62.300 0.079 0.000 1.049 18 V CB -0.595 31.277 31.823 0.081 0.000 0.672 18 V HN 0.472 nan 8.190 nan 0.000 0.457 19 I N 0.981 121.584 120.570 0.055 0.000 2.194 19 I HA -0.241 3.930 4.170 0.002 0.000 0.246 19 I C 2.568 178.719 176.117 0.056 0.000 1.093 19 I CA 1.869 63.200 61.300 0.050 0.000 1.355 19 I CB -0.850 37.172 38.000 0.036 0.000 1.046 19 I HN 0.422 nan 8.210 nan 0.000 0.413 20 G N 0.947 109.774 108.800 0.045 0.000 2.418 20 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 20 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 20 G C 1.672 176.601 174.900 0.048 0.000 1.158 20 G CA 0.669 45.791 45.100 0.038 0.000 0.771 20 G HN 0.336 nan 8.290 nan 0.000 0.545 21 I N 0.212 120.820 120.570 0.063 0.000 2.179 21 I HA -0.133 4.038 4.170 0.002 0.000 0.242 21 I C 2.735 178.958 176.117 0.177 0.000 1.088 21 I CA 0.697 62.038 61.300 0.068 0.000 1.357 21 I CB -0.227 37.807 38.000 0.057 0.000 1.051 21 I HN 0.128 nan 8.210 nan 0.000 0.409 22 L N 0.298 121.667 121.223 0.243 0.000 2.017 22 L HA -0.216 4.125 4.340 0.002 0.000 0.208 22 L C 2.346 179.300 176.870 0.140 0.000 1.073 22 L CA 1.338 56.333 54.840 0.257 0.000 0.745 22 L CB -0.693 41.433 42.059 0.113 0.000 0.894 22 L HN 0.289 nan 8.230 nan 0.000 0.432 23 N N -0.279 118.471 118.700 0.085 0.000 2.244 23 N HA -0.212 4.529 4.740 0.002 0.000 0.183 23 N C 1.749 177.290 175.510 0.051 0.000 1.016 23 N CA 1.068 54.151 53.050 0.055 0.000 0.866 23 N CB -0.045 38.466 38.487 0.039 0.000 0.980 23 N HN 0.401 nan 8.380 nan 0.000 0.430 24 E N 0.455 120.685 120.200 0.050 0.000 2.051 24 E HA -0.093 4.258 4.350 0.002 0.000 0.192 24 E C 1.546 178.165 176.600 0.032 0.000 0.991 24 E CA 1.079 57.496 56.400 0.029 0.000 0.799 24 E CB 0.105 29.812 29.700 0.011 0.000 0.748 24 E HN 0.147 nan 8.360 nan 0.000 0.449 25 S N 0.798 116.537 115.700 0.065 0.000 2.382 25 S HA -0.157 4.314 4.470 0.002 0.000 0.228 25 S C 1.835 176.479 174.600 0.074 0.000 1.027 25 S CA 0.930 59.179 58.200 0.081 0.000 0.991 25 S CB -0.319 63.017 63.200 0.226 0.000 0.823 25 S HN 0.281 nan 8.310 nan 0.000 0.469 26 L N 1.994 123.263 121.223 0.076 0.000 2.042 26 L HA -0.070 4.271 4.340 0.002 0.000 0.210 26 L C 2.294 179.177 176.870 0.022 0.000 1.076 26 L CA 1.915 56.782 54.840 0.044 0.000 0.749 26 L CB -0.984 41.097 42.059 0.035 0.000 0.893 26 L HN 0.247 nan 8.230 nan 0.000 0.432 27 A N -1.697 121.135 122.820 0.020 0.000 1.898 27 A HA -0.161 4.160 4.320 0.002 0.000 0.216 27 A C 2.389 179.973 177.584 -0.001 0.000 1.181 27 A CA 1.905 53.948 52.037 0.010 0.000 0.620 27 A CB -0.888 18.119 19.000 0.011 0.000 0.819 27 A HN 0.511 nan 8.150 nan 0.000 0.442 28 S N -0.659 115.038 115.700 -0.006 0.000 2.406 28 S HA -0.063 4.408 4.470 0.002 0.000 0.228 28 S C 1.815 176.386 174.600 -0.047 0.000 1.020 28 S CA 1.167 59.352 58.200 -0.025 0.000 0.965 28 S CB -0.204 62.979 63.200 -0.029 0.000 0.798 28 S HN 0.326 nan 8.310 nan 0.000 0.488 29 V N 1.901 121.794 119.914 -0.035 0.000 2.379 29 V HA -0.096 4.025 4.120 0.002 0.000 0.245 29 V C 1.985 178.049 176.094 -0.051 0.000 1.044 29 V CA 1.314 63.582 62.300 -0.054 0.000 1.036 29 V CB -0.537 31.279 31.823 -0.012 0.000 0.664 29 V HN 0.447 nan 8.190 nan 0.000 0.453 30 I N 0.355 120.908 120.570 -0.027 0.000 2.179 30 I HA -0.239 3.932 4.170 0.002 0.000 0.242 30 I C 2.446 178.543 176.117 -0.032 0.000 1.088 30 I CA 1.923 63.209 61.300 -0.024 0.000 1.357 30 I CB -0.466 37.529 38.000 -0.008 0.000 1.051 30 I HN 0.358 nan 8.210 nan 0.000 0.409 31 D N 1.130 121.513 120.400 -0.028 0.000 2.123 31 D HA -0.214 4.427 4.640 0.002 0.000 0.196 31 D C 2.089 178.356 176.300 -0.055 0.000 0.992 31 D CA 1.363 55.348 54.000 -0.024 0.000 0.833 31 D CB -0.109 40.686 40.800 -0.008 0.000 0.954 31 D HN 0.156 nan 8.370 nan 0.000 0.455 32 L N 0.450 121.617 121.223 -0.093 0.000 2.131 32 L HA -0.018 4.323 4.340 0.002 0.000 0.210 32 L C 2.279 179.063 176.870 -0.143 0.000 1.092 32 L CA 1.887 56.631 54.840 -0.159 0.000 0.759 32 L CB -0.792 41.089 42.059 -0.296 0.000 0.903 32 L HN 0.073 nan 8.230 nan 0.000 0.435 33 A N -0.731 122.024 122.820 -0.108 0.000 1.902 33 A HA -0.156 4.165 4.320 0.002 0.000 0.217 33 A C 2.220 179.737 177.584 -0.112 0.000 1.181 33 A CA 1.854 53.837 52.037 -0.090 0.000 0.623 33 A CB -0.769 18.193 19.000 -0.063 0.000 0.818 33 A HN 0.472 nan 8.150 nan 0.000 0.443 34 L N -0.733 120.438 121.223 -0.088 0.000 2.093 34 L HA -0.131 4.210 4.340 0.002 0.000 0.208 34 L C 2.499 179.272 176.870 -0.161 0.000 1.085 34 L CA 0.834 55.622 54.840 -0.085 0.000 0.755 34 L CB -0.614 41.435 42.059 -0.017 0.000 0.904 34 L HN 0.227 nan 8.230 nan 0.000 0.435 35 V N -0.205 119.604 119.914 -0.176 0.000 2.332 35 V HA -0.307 3.814 4.120 0.002 0.000 0.248 35 V C 2.594 178.448 176.094 -0.401 0.000 1.055 35 V CA 2.419 64.514 62.300 -0.342 0.000 1.038 35 V CB -0.655 31.039 31.823 -0.215 0.000 0.651 35 V HN 0.496 nan 8.190 nan 0.000 0.450 36 T N -0.641 113.783 114.554 -0.218 0.000 2.720 36 T HA -0.188 4.163 4.350 0.002 0.000 0.268 36 T C 2.008 176.487 174.700 -0.368 0.000 1.037 36 T CA 1.222 63.224 62.100 -0.163 0.000 1.144 36 T CB -0.192 68.668 68.868 -0.013 0.000 0.864 36 T HN 0.304 nan 8.240 nan 0.000 0.444 37 K N 0.825 120.914 120.400 -0.518 0.000 2.103 37 K HA -0.005 4.316 4.320 0.002 0.000 0.204 37 K C 2.440 178.380 176.600 -1.100 0.000 1.052 37 K CA 0.910 56.612 56.287 -0.975 0.000 0.945 37 K CB -0.361 31.488 32.500 -1.085 0.000 0.722 37 K HN 0.298 nan 8.250 nan 0.000 0.443 38 Q N 1.105 120.558 119.800 -0.579 0.000 2.061 38 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 38 Q C 1.805 177.737 176.000 -0.114 0.000 0.984 38 Q CA 2.198 57.909 55.803 -0.153 0.000 0.846 38 Q CB -0.314 28.351 28.738 -0.121 0.000 0.902 38 Q HN 0.249 nan 8.270 nan 0.000 0.421 39 A N -0.659 121.980 122.820 -0.301 0.000 1.897 39 A HA -0.180 4.141 4.320 0.002 0.000 0.215 39 A C 2.006 179.393 177.584 -0.327 0.000 1.181 39 A CA 1.657 53.515 52.037 -0.297 0.000 0.620 39 A CB -1.143 17.757 19.000 -0.165 0.000 0.821 39 A HN 0.767 nan 8.150 nan 0.000 0.443 40 H N -1.933 116.890 119.070 -0.412 0.000 2.353 40 H HA -0.214 4.343 4.556 0.002 0.000 0.298 40 H C 1.756 177.064 175.328 -0.033 0.000 1.103 40 H CA 2.277 58.110 56.048 -0.359 0.000 1.293 40 H CB -0.219 29.179 29.762 -0.607 0.000 1.372 40 H HN 0.601 nan 8.280 nan 0.000 0.501 41 W N 0.627 121.978 121.300 0.086 0.000 2.436 41 W HA 0.011 4.672 4.660 0.002 0.000 0.284 41 W C 1.087 177.682 176.519 0.126 0.000 1.225 41 W CA 0.590 57.998 57.345 0.105 0.000 1.271 41 W CB -0.402 29.148 29.460 0.150 0.000 1.114 41 W HN 0.388 nan 8.180 nan 0.000 0.559 42 N N 0.236 119.114 118.700 0.298 0.000 2.235 42 N HA 0.107 4.848 4.740 0.002 0.000 0.209 42 N C 0.236 175.908 175.510 0.271 0.000 1.122 42 N CA 0.125 53.367 53.050 0.319 0.000 0.845 42 N CB 0.456 39.166 38.487 0.372 0.000 1.004 42 N HN -0.009 nan 8.380 nan 0.000 0.499 43 L N 1.517 122.814 121.223 0.123 0.000 2.453 43 L HA 0.125 4.466 4.340 0.002 0.000 0.272 43 L C 0.336 177.425 176.870 0.366 0.000 1.182 43 L CA 0.429 55.382 54.840 0.187 0.000 0.858 43 L CB 0.337 42.477 42.059 0.136 0.000 1.120 43 L HN -0.240 nan 8.230 nan 0.000 0.474 44 K N 2.818 123.418 120.400 0.333 0.000 2.482 44 K HA 0.816 5.137 4.320 0.002 0.000 0.251 44 K C -0.255 176.462 176.600 0.195 0.000 0.936 44 K CA -0.545 55.875 56.287 0.222 0.000 0.791 44 K CB 2.323 34.934 32.500 0.184 0.000 1.213 44 K HN 0.822 nan 8.250 nan 0.000 0.428 45 G N 2.042 110.928 108.800 0.144 0.000 2.369 45 G HA2 0.026 3.987 3.960 0.002 0.000 0.307 45 G HA3 0.026 3.987 3.960 0.002 0.000 0.307 45 G C -2.566 172.403 174.900 0.115 0.000 1.327 45 G CA -0.866 44.303 45.100 0.116 0.000 0.963 45 G HN 0.232 nan 8.290 nan 0.000 0.590 46 P HA 0.018 nan 4.420 nan 0.000 0.222 46 P C 1.310 178.658 177.300 0.081 0.000 1.147 46 P CA 1.162 64.305 63.100 0.071 0.000 0.790 46 P CB 0.139 31.869 31.700 0.050 0.000 0.780 47 Q N -2.294 117.556 119.800 0.083 0.000 2.280 47 Q HA 0.075 4.416 4.340 0.002 0.000 0.202 47 Q C 1.266 177.297 176.000 0.051 0.000 0.903 47 Q CA -0.274 55.561 55.803 0.053 0.000 0.948 47 Q CB -0.493 28.258 28.738 0.023 0.000 1.058 47 Q HN 0.213 nan 8.270 nan 0.000 0.493 48 F N 1.436 121.369 119.950 -0.028 0.000 2.025 48 F HA -0.325 4.203 4.527 0.001 0.000 0.297 48 F C 1.807 177.580 175.800 -0.044 0.000 1.132 48 F CA 1.687 59.659 58.000 -0.047 0.000 1.191 48 F CB -0.184 38.773 39.000 -0.072 0.000 0.963 48 F HN 0.162 nan 8.300 nan 0.000 0.481 49 I N 0.727 121.266 120.570 -0.052 0.000 2.226 49 I HA -0.164 4.007 4.170 0.002 0.000 0.245 49 I C 2.379 178.373 176.117 -0.204 0.000 1.100 49 I CA 1.784 62.964 61.300 -0.200 0.000 1.374 49 I CB -1.088 36.947 38.000 0.060 0.000 1.057 49 I HN 0.246 nan 8.210 nan 0.000 0.413 50 A N -0.627 122.115 122.820 -0.130 0.000 1.930 50 A HA -0.105 4.216 4.320 0.002 0.000 0.217 50 A C 2.339 179.802 177.584 -0.202 0.000 1.175 50 A CA 1.872 53.830 52.037 -0.131 0.000 0.627 50 A CB -1.076 17.876 19.000 -0.080 0.000 0.815 50 A HN 0.315 nan 8.150 nan 0.000 0.443 51 V N -0.650 119.115 119.914 -0.248 0.000 2.379 51 V HA -0.241 3.880 4.120 0.002 0.000 0.245 51 V C 2.429 178.331 176.094 -0.321 0.000 1.044 51 V CA 2.346 64.451 62.300 -0.325 0.000 1.036 51 V CB -1.004 30.623 31.823 -0.326 0.000 0.664 51 V HN 0.841 nan 8.190 nan 0.000 0.453 52 H N 0.776 119.532 119.070 -0.524 0.000 2.319 52 H HA -0.172 4.385 4.556 0.002 0.000 0.299 52 H C 2.284 177.490 175.328 -0.202 0.000 1.092 52 H CA 2.317 58.059 56.048 -0.510 0.000 1.302 52 H CB 0.044 29.161 29.762 -1.074 0.000 1.373 52 H HN 0.514 nan 8.280 nan 0.000 0.497 53 E N -0.421 119.674 120.200 -0.174 0.000 2.106 53 E HA -0.126 4.225 4.350 0.002 0.000 0.192 53 E C 2.177 178.628 176.600 -0.248 0.000 0.984 53 E CA 0.871 57.175 56.400 -0.160 0.000 0.806 53 E CB -0.076 29.572 29.700 -0.086 0.000 0.750 53 E HN 0.363 nan 8.360 nan 0.000 0.458 54 L N 1.138 122.168 121.223 -0.321 0.000 2.046 54 L HA -0.164 4.177 4.340 0.002 0.000 0.208 54 L C 2.023 178.458 176.870 -0.726 0.000 1.077 54 L CA 1.514 56.057 54.840 -0.494 0.000 0.747 54 L CB -0.296 41.448 42.059 -0.525 0.000 0.896 54 L HN 0.103 nan 8.230 nan 0.000 0.432 55 L N -0.692 120.172 121.223 -0.597 0.000 2.191 55 L HA -0.203 4.138 4.340 0.002 0.000 0.212 55 L C 2.089 178.720 176.870 -0.399 0.000 1.103 55 L CA 1.085 55.626 54.840 -0.498 0.000 0.769 55 L CB -0.784 41.082 42.059 -0.322 0.000 0.908 55 L HN 0.291 nan 8.230 nan 0.000 0.438 56 D N -0.686 119.460 120.400 -0.422 0.000 2.183 56 D HA -0.120 4.521 4.640 0.002 0.000 0.203 56 D C 2.196 178.383 176.300 -0.188 0.000 0.969 56 D CA 1.245 55.020 54.000 -0.376 0.000 0.842 56 D CB 0.008 40.601 40.800 -0.344 0.000 0.957 56 D HN 0.197 nan 8.370 nan 0.000 0.484 57 T N 0.013 114.471 114.554 -0.160 0.000 2.788 57 T HA -0.088 4.263 4.350 0.002 0.000 0.268 57 T C 1.918 176.713 174.700 0.158 0.000 1.044 57 T CA 0.657 62.746 62.100 -0.018 0.000 1.139 57 T CB -0.384 68.483 68.868 -0.003 0.000 0.867 57 T HN 0.254 nan 8.240 nan 0.000 0.454 58 F N 0.962 120.895 119.950 -0.029 0.000 2.186 58 F HA -0.070 4.457 4.527 0.001 0.000 0.299 58 F C 2.818 178.622 175.800 0.006 0.000 1.090 58 F CA 0.471 58.492 58.000 0.034 0.000 1.307 58 F CB -0.118 38.931 39.000 0.082 0.000 1.019 58 F HN 0.029 nan 8.300 nan 0.000 0.489 59 R N 1.010 121.579 120.500 0.116 0.000 2.081 59 R HA -0.125 4.215 4.340 0.002 0.000 0.235 59 R C 1.931 178.226 176.300 -0.008 0.000 1.131 59 R CA 2.152 58.249 56.100 -0.004 0.000 0.960 59 R CB -1.194 29.021 30.300 -0.142 0.000 0.856 59 R HN 0.009 nan 8.270 nan 0.000 0.436 60 T N 0.784 115.332 114.554 -0.010 0.000 2.746 60 T HA -0.143 4.208 4.350 0.002 0.000 0.267 60 T C 1.679 176.370 174.700 -0.013 0.000 1.039 60 T CA 1.692 63.781 62.100 -0.020 0.000 1.142 60 T CB -0.156 68.701 68.868 -0.017 0.000 0.866 60 T HN 0.424 nan 8.240 nan 0.000 0.444 61 Q N 0.265 120.087 119.800 0.036 0.000 2.119 61 Q HA 0.061 4.402 4.340 0.002 0.000 0.201 61 Q C 2.371 178.393 176.000 0.037 0.000 0.972 61 Q CA 0.974 56.790 55.803 0.021 0.000 0.847 61 Q CB -0.314 28.495 28.738 0.117 0.000 0.903 61 Q HN 0.461 nan 8.270 nan 0.000 0.433 62 L N 0.685 121.946 121.223 0.063 0.000 2.093 62 L HA -0.195 4.146 4.340 0.002 0.000 0.208 62 L C 1.676 178.550 176.870 0.008 0.000 1.085 62 L CA 0.764 55.631 54.840 0.046 0.000 0.755 62 L CB -0.325 41.731 42.059 -0.005 0.000 0.904 62 L HN 0.190 nan 8.230 nan 0.000 0.435 63 D N -0.040 120.347 120.400 -0.022 0.000 2.117 63 D HA -0.159 4.482 4.640 0.002 0.000 0.197 63 D C 1.940 178.203 176.300 -0.061 0.000 0.987 63 D CA 1.055 55.033 54.000 -0.037 0.000 0.829 63 D CB -0.248 40.528 40.800 -0.041 0.000 0.961 63 D HN 0.253 nan 8.370 nan 0.000 0.460 64 N N 0.049 118.680 118.700 -0.115 0.000 2.171 64 N HA -0.104 4.637 4.740 0.002 0.000 0.184 64 N C 1.702 177.077 175.510 -0.225 0.000 1.021 64 N CA 0.748 53.683 53.050 -0.191 0.000 0.854 64 N CB -0.374 37.947 38.487 -0.276 0.000 0.994 64 N HN 0.393 nan 8.380 nan 0.000 0.426 65 H N -0.098 118.949 119.070 -0.038 0.000 2.357 65 H HA 0.044 4.601 4.556 0.002 0.000 0.301 65 H C 2.056 177.351 175.328 -0.055 0.000 1.082 65 H CA 1.352 57.371 56.048 -0.049 0.000 1.342 65 H CB -0.568 29.171 29.762 -0.039 0.000 1.389 65 H HN 0.262 nan 8.280 nan 0.000 0.511 66 G N 0.535 109.370 108.800 0.059 0.000 2.422 66 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 66 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 66 G C 1.523 176.417 174.900 -0.010 0.000 1.146 66 G CA 1.106 46.217 45.100 0.019 0.000 0.769 66 G HN 0.418 nan 8.290 nan 0.000 0.547 67 D N -0.198 120.186 120.400 -0.028 0.000 2.117 67 D HA -0.088 4.553 4.640 0.002 0.000 0.197 67 D C 2.552 178.825 176.300 -0.046 0.000 0.987 67 D CA 1.692 55.669 54.000 -0.038 0.000 0.829 67 D CB -0.116 40.657 40.800 -0.046 0.000 0.961 67 D HN 0.231 nan 8.370 nan 0.000 0.460 68 T N -0.071 114.451 114.554 -0.053 0.000 2.746 68 T HA -0.103 4.248 4.350 0.002 0.000 0.267 68 T C 2.044 176.689 174.700 -0.092 0.000 1.039 68 T CA 0.957 63.018 62.100 -0.065 0.000 1.142 68 T CB -0.252 68.586 68.868 -0.051 0.000 0.866 68 T HN 0.197 nan 8.240 nan 0.000 0.444 69 I N 1.236 121.748 120.570 -0.097 0.000 2.179 69 I HA -0.183 3.988 4.170 0.002 0.000 0.242 69 I C 2.903 178.972 176.117 -0.080 0.000 1.088 69 I CA 1.129 62.343 61.300 -0.142 0.000 1.357 69 I CB -0.445 37.496 38.000 -0.098 0.000 1.051 69 I HN 0.196 nan 8.210 nan 0.000 0.409 70 A N 0.450 123.244 122.820 -0.043 0.000 1.902 70 A HA -0.236 4.085 4.320 0.002 0.000 0.217 70 A C 2.186 179.750 177.584 -0.034 0.000 1.181 70 A CA 1.755 53.776 52.037 -0.027 0.000 0.623 70 A CB -0.637 18.352 19.000 -0.018 0.000 0.818 70 A HN 0.455 nan 8.150 nan 0.000 0.443 71 E N -1.016 119.158 120.200 -0.043 0.000 2.153 71 E HA -0.228 4.122 4.350 0.002 0.000 0.194 71 E C 2.248 178.821 176.600 -0.046 0.000 0.988 71 E CA 1.208 57.582 56.400 -0.043 0.000 0.811 71 E CB -0.126 29.547 29.700 -0.046 0.000 0.746 71 E HN 0.442 nan 8.360 nan 0.000 0.466 72 R N 0.970 121.433 120.500 -0.063 0.000 2.092 72 R HA -0.104 4.237 4.340 0.002 0.000 0.231 72 R C 2.071 178.349 176.300 -0.036 0.000 1.119 72 R CA 0.900 56.962 56.100 -0.063 0.000 0.970 72 R CB -0.689 29.543 30.300 -0.113 0.000 0.864 72 R HN 0.017 nan 8.270 nan 0.000 0.440 73 V N 0.526 120.424 119.914 -0.026 0.000 2.282 73 V HA -0.290 3.831 4.120 0.002 0.000 0.249 73 V C 2.353 178.451 176.094 0.006 0.000 1.057 73 V CA 2.051 64.351 62.300 0.000 0.000 1.032 73 V CB -0.714 31.114 31.823 0.009 0.000 0.645 73 V HN 0.421 nan 8.190 nan 0.000 0.447 74 V N -1.928 117.983 119.914 -0.005 0.000 2.515 74 V HA -0.278 3.843 4.120 0.002 0.000 0.250 74 V C 2.183 178.273 176.094 -0.008 0.000 1.058 74 V CA 1.870 64.166 62.300 -0.006 0.000 1.064 74 V CB -1.087 30.717 31.823 -0.031 0.000 0.675 74 V HN 0.532 nan 8.190 nan 0.000 0.461 75 Q N 0.497 120.288 119.800 -0.015 0.000 2.135 75 Q HA -0.040 4.301 4.340 0.002 0.000 0.204 75 Q C 2.059 178.060 176.000 0.002 0.000 0.981 75 Q CA 1.946 57.742 55.803 -0.012 0.000 0.856 75 Q CB -0.337 28.389 28.738 -0.020 0.000 0.902 75 Q HN 0.634 nan 8.270 nan 0.000 0.425 76 L N -0.979 120.249 121.223 0.009 0.000 2.627 76 L HA 0.143 4.484 4.340 0.002 0.000 0.233 76 L C 1.048 177.939 176.870 0.035 0.000 1.144 76 L CA 0.409 55.260 54.840 0.018 0.000 0.892 76 L CB -0.059 42.010 42.059 0.016 0.000 1.039 76 L HN 0.454 nan 8.230 nan 0.000 0.442 77 G N -0.431 108.401 108.800 0.053 0.000 2.175 77 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 77 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 77 G C 0.512 175.489 174.900 0.127 0.000 0.982 77 G CA -0.196 44.965 45.100 0.101 0.000 0.641 77 G HN 0.508 nan 8.290 nan 0.000 0.527 78 G N -1.044 107.810 108.800 0.089 0.000 2.532 78 G HA2 0.600 4.561 3.960 0.002 0.000 0.291 78 G HA3 0.600 4.561 3.960 0.002 0.000 0.291 78 G C -0.265 174.700 174.900 0.109 0.000 1.349 78 G CA 0.451 45.602 45.100 0.085 0.000 1.038 78 G HN 0.608 nan 8.290 nan 0.000 0.518 79 T N 0.507 115.109 114.554 0.081 0.000 2.770 79 T HA 0.579 4.930 4.350 0.002 0.000 0.283 79 T C 0.332 175.055 174.700 0.039 0.000 0.988 79 T CA -0.055 62.086 62.100 0.068 0.000 0.957 79 T CB 1.289 70.201 68.868 0.072 0.000 0.930 79 T HN 0.798 nan 8.240 nan 0.000 0.443 80 A N 3.968 126.802 122.820 0.024 0.000 2.450 80 A HA 0.588 4.909 4.320 0.002 0.000 0.255 80 A C -0.079 177.515 177.584 0.017 0.000 1.096 80 A CA -0.335 51.712 52.037 0.015 0.000 0.778 80 A CB -0.106 18.896 19.000 0.003 0.000 1.031 80 A HN 0.883 nan 8.150 nan 0.000 0.494 81 L N 3.482 124.716 121.223 0.018 0.000 2.356 81 L HA 0.500 4.841 4.340 0.002 0.000 0.264 81 L C 0.982 177.861 176.870 0.015 0.000 1.029 81 L CA -0.106 54.744 54.840 0.018 0.000 0.897 81 L CB 1.438 43.509 42.059 0.020 0.000 1.256 81 L HN 0.901 nan 8.230 nan 0.000 0.444 82 G N 0.325 109.132 108.800 0.012 0.000 3.979 82 G HA2 0.066 4.027 3.960 0.002 0.000 0.287 82 G HA3 0.066 4.027 3.960 0.002 0.000 0.287 82 G C 0.434 175.341 174.900 0.011 0.000 1.011 82 G CA 0.049 45.155 45.100 0.010 0.000 0.818 82 G HN 0.528 nan 8.290 nan 0.000 0.470 83 S N -0.172 115.535 115.700 0.013 0.000 2.600 83 S HA 0.280 4.751 4.470 0.002 0.000 0.265 83 S C 1.517 176.127 174.600 0.016 0.000 1.325 83 S CA -0.399 57.809 58.200 0.014 0.000 1.002 83 S CB 1.398 64.606 63.200 0.014 0.000 0.921 83 S HN 0.183 nan 8.310 nan 0.000 0.554 84 L N 0.970 122.204 121.223 0.018 0.000 2.043 84 L HA -0.140 4.201 4.340 0.002 0.000 0.212 84 L C 2.481 179.363 176.870 0.020 0.000 1.075 84 L CA 2.035 56.887 54.840 0.021 0.000 0.752 84 L CB -1.134 40.939 42.059 0.023 0.000 0.891 84 L HN 0.825 nan 8.230 nan 0.000 0.432 85 Q N -0.564 119.247 119.800 0.018 0.000 2.123 85 Q HA 0.023 4.364 4.340 0.002 0.000 0.199 85 Q C 2.303 178.313 176.000 0.016 0.000 0.966 85 Q CA 1.643 57.456 55.803 0.017 0.000 0.845 85 Q CB -0.524 28.223 28.738 0.016 0.000 0.907 85 Q HN 0.657 nan 8.270 nan 0.000 0.439 86 A N -0.072 122.757 122.820 0.015 0.000 1.898 86 A HA -0.131 4.190 4.320 0.002 0.000 0.216 86 A C 2.261 179.854 177.584 0.015 0.000 1.181 86 A CA 1.411 53.457 52.037 0.015 0.000 0.620 86 A CB -0.753 18.256 19.000 0.015 0.000 0.819 86 A HN 0.219 nan 8.150 nan 0.000 0.442 87 V N -0.152 119.771 119.914 0.015 0.000 2.295 87 V HA -0.229 3.892 4.120 0.002 0.000 0.246 87 V C 2.783 178.886 176.094 0.016 0.000 1.049 87 V CA 2.348 64.657 62.300 0.014 0.000 1.024 87 V CB -0.897 30.934 31.823 0.014 0.000 0.648 87 V HN 0.548 nan 8.190 nan 0.000 0.447 88 S N 0.755 116.466 115.700 0.019 0.000 2.368 88 S HA -0.187 4.284 4.470 0.002 0.000 0.225 88 S C 2.177 176.788 174.600 0.017 0.000 1.030 88 S CA 1.759 59.972 58.200 0.020 0.000 0.999 88 S CB -0.362 62.851 63.200 0.022 0.000 0.844 88 S HN 0.828 nan 8.310 nan 0.000 0.459 89 S N 0.191 115.900 115.700 0.015 0.000 2.489 89 S HA 0.017 4.488 4.470 0.002 0.000 0.228 89 S C 1.379 175.985 174.600 0.011 0.000 0.995 89 S CA 1.083 59.291 58.200 0.013 0.000 0.934 89 S CB -0.250 62.957 63.200 0.012 0.000 0.771 89 S HN 0.430 nan 8.310 nan 0.000 0.522 90 T N 0.679 115.240 114.554 0.011 0.000 2.959 90 T HA 0.222 4.573 4.350 0.002 0.000 0.254 90 T C 0.704 175.408 174.700 0.007 0.000 1.003 90 T CA 0.244 62.350 62.100 0.009 0.000 0.950 90 T CB 0.307 69.182 68.868 0.011 0.000 1.090 90 T HN 0.488 nan 8.240 nan 0.000 0.503 91 T N 2.049 116.608 114.554 0.008 0.000 2.937 91 T HA 0.055 4.406 4.350 0.002 0.000 0.316 91 T C 0.891 175.593 174.700 0.005 0.000 1.079 91 T CA 0.081 62.184 62.100 0.006 0.000 1.131 91 T CB 0.350 69.224 68.868 0.010 0.000 1.000 91 T HN -0.123 nan 8.240 nan 0.000 0.549 92 K N 3.487 123.887 120.400 -0.000 0.000 2.358 92 K HA 0.306 4.627 4.320 0.002 0.000 0.197 92 K C 0.246 176.850 176.600 0.006 0.000 1.025 92 K CA 0.118 56.404 56.287 -0.001 0.000 1.104 92 K CB 0.024 32.518 32.500 -0.009 0.000 0.855 92 K HN 0.561 nan 8.250 nan 0.000 0.531 93 L N 2.401 123.631 121.223 0.012 0.000 2.334 93 L HA 0.222 4.563 4.340 0.002 0.000 0.277 93 L C 0.118 177.010 176.870 0.037 0.000 1.075 93 L CA -1.075 53.781 54.840 0.027 0.000 0.804 93 L CB 0.636 42.715 42.059 0.033 0.000 1.174 93 L HN -0.137 nan 8.230 nan 0.000 0.438 94 K N 1.869 122.294 120.400 0.041 0.000 2.295 94 K HA 0.448 4.769 4.320 0.002 0.000 0.270 94 K C -0.083 176.554 176.600 0.062 0.000 1.011 94 K CA -0.519 55.791 56.287 0.038 0.000 0.953 94 K CB 0.132 32.645 32.500 0.023 0.000 0.956 94 K HN 0.570 nan 8.250 nan 0.000 0.477 95 A N 2.210 125.063 122.820 0.055 0.000 2.567 95 A HA 0.000 4.321 4.320 0.002 0.000 0.240 95 A C -0.690 176.950 177.584 0.093 0.000 1.053 95 A CA 0.003 52.089 52.037 0.081 0.000 0.755 95 A CB -0.575 18.458 19.000 0.055 0.000 0.978 95 A HN 0.614 nan 8.150 nan 0.000 0.507 96 Y N 4.642 124.961 120.300 0.032 0.000 2.359 96 Y HA 0.385 4.937 4.550 0.002 0.000 0.330 96 Y C -1.556 174.359 175.900 0.025 0.000 1.143 96 Y CA -1.670 56.452 58.100 0.036 0.000 1.318 96 Y CB 0.718 39.214 38.460 0.060 0.000 1.234 96 Y HN 0.561 nan 8.280 nan 0.000 0.522 97 P HA 0.045 nan 4.420 nan 0.000 0.271 97 P C 0.032 177.281 177.300 -0.085 0.000 1.220 97 P CA -0.077 62.881 63.100 -0.237 0.000 0.768 97 P CB 1.009 32.504 31.700 -0.343 0.000 0.848 98 T N -2.355 112.202 114.554 0.004 0.000 3.086 98 T HA 0.008 4.359 4.350 0.002 0.000 0.250 98 T C 0.524 175.198 174.700 -0.044 0.000 1.074 98 T CA 0.068 62.206 62.100 0.064 0.000 0.988 98 T CB -0.436 68.500 68.868 0.113 0.000 0.988 98 T HN 0.401 nan 8.240 nan 0.000 0.530 99 D N 1.725 122.046 120.400 -0.131 0.000 2.593 99 D HA 0.185 4.826 4.640 0.002 0.000 0.241 99 D C 0.404 176.484 176.300 -0.366 0.000 1.257 99 D CA -0.736 53.174 54.000 -0.149 0.000 0.828 99 D CB -0.608 40.197 40.800 0.008 0.000 1.049 99 D HN 0.712 nan 8.370 nan 0.000 0.490 100 I N -3.482 116.719 120.570 -0.614 0.000 2.562 100 I HA 0.548 4.719 4.170 0.002 0.000 0.301 100 I C -0.438 175.149 176.117 -0.883 0.000 1.003 100 I CA -1.098 59.831 61.300 -0.619 0.000 1.127 100 I CB 1.592 39.249 38.000 -0.572 0.000 1.304 100 I HN -0.280 nan 8.210 nan 0.000 0.446 101 Y N 1.990 122.308 120.300 0.030 0.000 2.731 101 Y HA 0.312 4.863 4.550 0.001 0.000 0.269 101 Y C 0.607 176.659 175.900 0.254 0.000 1.156 101 Y CA -0.461 57.779 58.100 0.234 0.000 1.191 101 Y CB 0.167 38.716 38.460 0.150 0.000 1.382 101 Y HN 0.351 nan 8.280 nan 0.000 0.477 102 K N 1.999 122.557 120.400 0.264 0.000 2.527 102 K HA -0.032 4.289 4.320 0.002 0.000 0.278 102 K C 0.800 177.559 176.600 0.266 0.000 0.981 102 K CA 0.326 56.746 56.287 0.221 0.000 1.009 102 K CB 0.648 33.233 32.500 0.143 0.000 0.895 102 K HN 0.286 nan 8.250 nan 0.000 0.493 103 I N 1.371 122.089 120.570 0.248 0.000 2.286 103 I HA -0.292 3.879 4.170 0.002 0.000 0.248 103 I C 2.324 178.570 176.117 0.214 0.000 1.115 103 I CA 1.355 62.792 61.300 0.228 0.000 1.392 103 I CB -0.335 37.742 38.000 0.128 0.000 1.065 103 I HN 0.712 nan 8.210 nan 0.000 0.418 104 H N 0.769 119.891 119.070 0.087 0.000 2.387 104 H HA -0.205 4.352 4.556 0.001 0.000 0.299 104 H C 1.727 177.082 175.328 0.045 0.000 1.099 104 H CA 1.512 57.597 56.048 0.061 0.000 1.315 104 H CB 0.265 30.056 29.762 0.049 0.000 1.380 104 H HN 0.272 nan 8.280 nan 0.000 0.513 105 D N -0.566 119.928 120.400 0.156 0.000 2.144 105 D HA -0.144 4.497 4.640 0.002 0.000 0.200 105 D C 2.000 178.279 176.300 -0.035 0.000 0.978 105 D CA 0.971 54.965 54.000 -0.010 0.000 0.833 105 D CB -0.256 40.472 40.800 -0.121 0.000 0.961 105 D HN 0.568 nan 8.370 nan 0.000 0.470 106 H N 0.330 119.460 119.070 0.101 0.000 2.363 106 H HA 0.058 4.615 4.556 0.002 0.000 0.301 106 H C 2.452 177.866 175.328 0.144 0.000 1.074 106 H CA 0.492 56.632 56.048 0.153 0.000 1.354 106 H CB -0.124 29.731 29.762 0.156 0.000 1.397 106 H HN 0.147 nan 8.280 nan 0.000 0.516 107 L N 0.530 121.885 121.223 0.219 0.000 2.042 107 L HA -0.203 4.138 4.340 0.002 0.000 0.210 107 L C 2.162 179.124 176.870 0.153 0.000 1.076 107 L CA 1.251 56.170 54.840 0.132 0.000 0.749 107 L CB -0.270 41.824 42.059 0.059 0.000 0.893 107 L HN 0.138 nan 8.230 nan 0.000 0.432 108 D N -0.074 120.429 120.400 0.172 0.000 2.144 108 D HA -0.121 4.520 4.640 0.002 0.000 0.200 108 D C 2.225 178.588 176.300 0.106 0.000 0.978 108 D CA 1.410 55.489 54.000 0.132 0.000 0.833 108 D CB 0.016 40.874 40.800 0.096 0.000 0.961 108 D HN 0.315 nan 8.370 nan 0.000 0.470 109 A N 0.523 123.398 122.820 0.091 0.000 1.930 109 A HA -0.094 4.227 4.320 0.002 0.000 0.217 109 A C 2.366 180.117 177.584 0.278 0.000 1.175 109 A CA 0.811 52.899 52.037 0.085 0.000 0.627 109 A CB -0.668 18.237 19.000 -0.158 0.000 0.815 109 A HN 0.191 nan 8.150 nan 0.000 0.443 110 L N -0.713 120.711 121.223 0.334 0.000 2.056 110 L HA -0.124 4.217 4.340 0.002 0.000 0.207 110 L C 2.429 179.477 176.870 0.296 0.000 1.078 110 L CA 1.054 56.107 54.840 0.354 0.000 0.749 110 L CB -0.447 41.746 42.059 0.223 0.000 0.901 110 L HN 0.348 nan 8.230 nan 0.000 0.433 111 I N -0.252 120.430 120.570 0.186 0.000 2.264 111 I HA -0.294 3.877 4.170 0.002 0.000 0.248 111 I C 2.448 178.666 176.117 0.169 0.000 1.111 111 I CA 1.358 62.752 61.300 0.157 0.000 1.382 111 I CB -0.255 37.818 38.000 0.122 0.000 1.060 111 I HN 0.297 nan 8.210 nan 0.000 0.418 112 E N 0.437 120.726 120.200 0.149 0.000 2.077 112 E HA -0.222 4.129 4.350 0.002 0.000 0.193 112 E C 2.373 179.049 176.600 0.125 0.000 0.989 112 E CA 1.110 57.579 56.400 0.115 0.000 0.800 112 E CB -0.043 29.707 29.700 0.083 0.000 0.746 112 E HN 0.474 nan 8.360 nan 0.000 0.452 113 R N -0.361 120.244 120.500 0.174 0.000 2.062 113 R HA -0.056 4.285 4.340 0.002 0.000 0.226 113 R C 2.165 178.517 176.300 0.087 0.000 1.125 113 R CA 0.976 57.151 56.100 0.126 0.000 0.966 113 R CB -0.293 30.100 30.300 0.155 0.000 0.861 113 R HN 0.214 nan 8.270 nan 0.000 0.433 114 Y N 0.382 120.704 120.300 0.036 0.000 2.207 114 Y HA -0.174 4.377 4.550 0.002 0.000 0.287 114 Y C 2.567 178.463 175.900 -0.008 0.000 1.156 114 Y CA 1.333 59.431 58.100 -0.004 0.000 1.182 114 Y CB -0.461 37.989 38.460 -0.017 0.000 0.979 114 Y HN 0.214 nan 8.280 nan 0.000 0.521 115 G N -0.327 108.569 108.800 0.160 0.000 2.418 115 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 115 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 115 G C 1.393 176.315 174.900 0.037 0.000 1.158 115 G CA 1.129 46.282 45.100 0.088 0.000 0.771 115 G HN 0.405 nan 8.290 nan 0.000 0.545 116 E N -0.211 120.008 120.200 0.031 0.000 2.077 116 E HA -0.077 4.274 4.350 0.002 0.000 0.193 116 E C 2.713 179.296 176.600 -0.030 0.000 0.989 116 E CA 0.996 57.397 56.400 0.000 0.000 0.800 116 E CB -0.088 29.615 29.700 0.005 0.000 0.746 116 E HN 0.315 nan 8.360 nan 0.000 0.452 117 V N 1.141 121.023 119.914 -0.054 0.000 2.453 117 V HA -0.196 3.925 4.120 0.002 0.000 0.247 117 V C 2.261 178.308 176.094 -0.079 0.000 1.048 117 V CA 1.545 63.791 62.300 -0.088 0.000 1.049 117 V CB -0.585 31.140 31.823 -0.162 0.000 0.672 117 V HN 0.301 nan 8.190 nan 0.000 0.457 118 A N 0.758 123.544 122.820 -0.057 0.000 1.883 118 A HA -0.244 4.077 4.320 0.002 0.000 0.217 118 A C 2.041 179.595 177.584 -0.049 0.000 1.186 118 A CA 2.230 54.240 52.037 -0.044 0.000 0.624 118 A CB -0.639 18.358 19.000 -0.005 0.000 0.822 118 A HN 0.580 nan 8.150 nan 0.000 0.444 119 N N -0.917 117.760 118.700 -0.038 0.000 2.331 119 N HA -0.071 4.670 4.740 0.002 0.000 0.180 119 N C 1.661 177.129 175.510 -0.071 0.000 1.019 119 N CA 1.369 54.392 53.050 -0.045 0.000 0.881 119 N CB -0.420 38.051 38.487 -0.027 0.000 0.972 119 N HN 0.717 nan 8.380 nan 0.000 0.435 120 M N 0.112 119.665 119.600 -0.078 0.000 2.132 120 M HA -0.075 4.406 4.480 0.002 0.000 0.263 120 M C 1.224 177.422 176.300 -0.171 0.000 1.065 120 M CA 1.352 56.587 55.300 -0.108 0.000 1.122 120 M CB 0.126 32.671 32.600 -0.091 0.000 1.365 120 M HN -0.097 nan 8.290 nan 0.000 0.411 121 I N 0.207 120.689 120.570 -0.147 0.000 2.439 121 I HA -0.188 3.983 4.170 0.002 0.000 0.251 121 I C 2.487 178.493 176.117 -0.185 0.000 1.139 121 I CA 1.179 62.366 61.300 -0.188 0.000 1.438 121 I CB -1.424 36.541 38.000 -0.059 0.000 1.085 121 I HN 0.475 nan 8.210 nan 0.000 0.427 122 R N 1.408 121.835 120.500 -0.121 0.000 2.083 122 R HA -0.229 4.112 4.340 0.002 0.000 0.237 122 R C 2.313 178.540 176.300 -0.123 0.000 1.137 122 R CA 1.853 57.895 56.100 -0.096 0.000 0.951 122 R CB -0.106 30.154 30.300 -0.067 0.000 0.851 122 R HN 0.214 nan 8.270 nan 0.000 0.434 123 K N -0.298 120.016 120.400 -0.143 0.000 2.097 123 K HA -0.067 4.254 4.320 0.002 0.000 0.205 123 K C 1.867 178.336 176.600 -0.218 0.000 1.050 123 K CA 1.193 57.393 56.287 -0.145 0.000 0.938 123 K CB -0.090 32.336 32.500 -0.125 0.000 0.718 123 K HN 0.248 nan 8.250 nan 0.000 0.442 124 A N 1.319 123.910 122.820 -0.382 0.000 1.933 124 A HA -0.134 4.187 4.320 0.002 0.000 0.218 124 A C 2.005 179.309 177.584 -0.466 0.000 1.175 124 A CA 1.369 53.006 52.037 -0.666 0.000 0.628 124 A CB -0.551 17.522 19.000 -1.545 0.000 0.814 124 A HN 0.346 nan 8.150 nan 0.000 0.444 125 I N -0.067 120.347 120.570 -0.259 0.000 2.179 125 I HA -0.254 3.917 4.170 0.002 0.000 0.242 125 I C 1.813 177.912 176.117 -0.031 0.000 1.088 125 I CA 1.624 62.906 61.300 -0.031 0.000 1.357 125 I CB -0.470 37.528 38.000 -0.004 0.000 1.051 125 I HN 0.236 nan 8.210 nan 0.000 0.409 126 D N 0.670 121.031 120.400 -0.066 0.000 2.149 126 D HA -0.148 4.493 4.640 0.002 0.000 0.201 126 D C 1.785 178.061 176.300 -0.041 0.000 0.972 126 D CA 1.077 55.052 54.000 -0.042 0.000 0.835 126 D CB -0.395 40.376 40.800 -0.048 0.000 0.966 126 D HN 0.290 nan 8.370 nan 0.000 0.476 127 D N 0.147 120.504 120.400 -0.071 0.000 2.144 127 D HA -0.063 4.578 4.640 0.002 0.000 0.199 127 D C 2.039 178.330 176.300 -0.014 0.000 0.984 127 D CA 0.744 54.713 54.000 -0.052 0.000 0.834 127 D CB -0.198 40.555 40.800 -0.078 0.000 0.955 127 D HN 0.028 nan 8.370 nan 0.000 0.465 128 S N 0.469 116.174 115.700 0.007 0.000 2.368 128 S HA -0.171 4.300 4.470 0.002 0.000 0.224 128 S C 1.626 176.258 174.600 0.053 0.000 1.029 128 S CA 1.271 59.516 58.200 0.075 0.000 0.988 128 S CB -0.212 63.106 63.200 0.197 0.000 0.838 128 S HN 0.315 nan 8.310 nan 0.000 0.462 129 D N 1.122 121.545 120.400 0.038 0.000 2.117 129 D HA -0.139 4.502 4.640 0.002 0.000 0.197 129 D C 1.872 178.180 176.300 0.014 0.000 0.987 129 D CA 1.198 55.213 54.000 0.025 0.000 0.829 129 D CB -0.100 40.709 40.800 0.016 0.000 0.961 129 D HN 0.416 nan 8.370 nan 0.000 0.460 130 E N -0.481 119.723 120.200 0.006 0.000 2.153 130 E HA -0.116 4.234 4.350 0.002 0.000 0.194 130 E C 1.873 178.476 176.600 0.006 0.000 0.988 130 E CA 0.841 57.242 56.400 0.002 0.000 0.811 130 E CB -0.124 29.572 29.700 -0.006 0.000 0.746 130 E HN 0.402 nan 8.360 nan 0.000 0.466 131 A N 0.090 122.917 122.820 0.012 0.000 2.235 131 A HA 0.170 4.491 4.320 0.002 0.000 0.208 131 A C 1.613 179.206 177.584 0.017 0.000 1.172 131 A CA 0.883 52.929 52.037 0.015 0.000 0.786 131 A CB -0.277 18.737 19.000 0.023 0.000 0.804 131 A HN 0.330 nan 8.150 nan 0.000 0.479 132 G N -0.705 108.105 108.800 0.017 0.000 2.142 132 G HA2 -0.188 3.772 3.960 0.002 0.000 0.225 132 G HA3 -0.188 3.772 3.960 0.002 0.000 0.225 132 G C -0.208 174.703 174.900 0.018 0.000 1.015 132 G CA 0.309 45.418 45.100 0.015 0.000 0.716 132 G HN 0.546 nan 8.290 nan 0.000 0.508 133 D N 0.048 120.464 120.400 0.027 0.000 2.456 133 D HA 0.455 5.096 4.640 0.002 0.000 0.287 133 D C -0.698 175.622 176.300 0.034 0.000 1.186 133 D CA -1.967 52.051 54.000 0.029 0.000 0.916 133 D CB 1.098 41.920 40.800 0.038 0.000 1.029 133 D HN 0.142 nan 8.370 nan 0.000 0.498 134 P HA -0.066 nan 4.420 nan 0.000 0.223 134 P C 1.310 178.622 177.300 0.020 0.000 1.151 134 P CA 0.773 63.888 63.100 0.025 0.000 0.787 134 P CB 0.350 32.060 31.700 0.016 0.000 0.788 135 T N -0.707 113.853 114.554 0.010 0.000 2.708 135 T HA -0.101 4.250 4.350 0.002 0.000 0.266 135 T C 1.801 176.491 174.700 -0.017 0.000 1.037 135 T CA 2.042 64.139 62.100 -0.004 0.000 1.146 135 T CB -1.112 67.751 68.868 -0.010 0.000 0.865 135 T HN 0.180 nan 8.240 nan 0.000 0.435 136 T N 1.839 116.388 114.554 -0.009 0.000 2.821 136 T HA 0.063 4.414 4.350 0.002 0.000 0.267 136 T C 2.385 177.103 174.700 0.030 0.000 1.046 136 T CA 0.997 63.075 62.100 -0.038 0.000 1.139 136 T CB -0.466 68.414 68.868 0.020 0.000 0.871 136 T HN 0.405 nan 8.240 nan 0.000 0.454 137 A N 1.472 124.357 122.820 0.108 0.000 1.972 137 A HA -0.156 4.165 4.320 0.002 0.000 0.219 137 A C 2.047 179.695 177.584 0.108 0.000 1.169 137 A CA 2.051 54.188 52.037 0.167 0.000 0.635 137 A CB -0.738 18.323 19.000 0.101 0.000 0.810 137 A HN 0.524 nan 8.150 nan 0.000 0.446 138 D N -0.429 119.995 120.400 0.041 0.000 2.178 138 D HA -0.082 4.559 4.640 0.002 0.000 0.202 138 D C 1.681 177.980 176.300 -0.002 0.000 0.974 138 D CA 1.039 55.051 54.000 0.020 0.000 0.841 138 D CB -0.188 40.614 40.800 0.005 0.000 0.953 138 D HN 0.492 nan 8.370 nan 0.000 0.478 139 I N -0.541 119.991 120.570 -0.063 0.000 2.226 139 I HA -0.245 3.926 4.170 0.002 0.000 0.245 139 I C 1.701 177.738 176.117 -0.133 0.000 1.100 139 I CA 0.902 62.120 61.300 -0.138 0.000 1.374 139 I CB -0.252 37.581 38.000 -0.279 0.000 1.057 139 I HN 0.070 nan 8.210 nan 0.000 0.413 140 F N 0.256 120.190 119.950 -0.027 0.000 2.325 140 F HA -0.160 4.368 4.527 0.002 0.000 0.299 140 F C 2.608 178.359 175.800 -0.080 0.000 1.090 140 F CA 1.049 59.013 58.000 -0.059 0.000 1.392 140 F CB -0.453 38.519 39.000 -0.047 0.000 1.053 140 F HN -0.013 nan 8.300 nan 0.000 0.521 141 T N -0.167 114.455 114.554 0.114 0.000 2.777 141 T HA -0.177 4.174 4.350 0.002 0.000 0.266 141 T C 2.277 176.974 174.700 -0.005 0.000 1.040 141 T CA 1.206 63.331 62.100 0.042 0.000 1.141 141 T CB -0.499 68.390 68.868 0.034 0.000 0.868 141 T HN 0.305 nan 8.240 nan 0.000 0.444 142 A N 1.475 124.294 122.820 -0.002 0.000 1.902 142 A HA 0.155 4.476 4.320 0.002 0.000 0.217 142 A C 2.639 180.131 177.584 -0.153 0.000 1.181 142 A CA 1.808 53.847 52.037 0.005 0.000 0.623 142 A CB -1.079 17.976 19.000 0.091 0.000 0.818 142 A HN 0.502 nan 8.150 nan 0.000 0.443 143 A N -0.805 121.809 122.820 -0.342 0.000 1.902 143 A HA -0.106 4.215 4.320 0.002 0.000 0.217 143 A C 2.481 179.834 177.584 -0.385 0.000 1.181 143 A CA 2.157 53.706 52.037 -0.812 0.000 0.623 143 A CB -0.983 17.723 19.000 -0.491 0.000 0.818 143 A HN 0.579 nan 8.150 nan 0.000 0.443 144 S N -0.659 114.943 115.700 -0.162 0.000 2.370 144 S HA -0.203 4.268 4.470 0.002 0.000 0.226 144 S C 2.190 176.735 174.600 -0.092 0.000 1.033 144 S CA 1.535 59.677 58.200 -0.098 0.000 1.011 144 S CB -0.358 62.814 63.200 -0.046 0.000 0.852 144 S HN 0.607 nan 8.310 nan 0.000 0.457 145 R N 0.406 120.858 120.500 -0.080 0.000 2.091 145 R HA -0.069 4.272 4.340 0.002 0.000 0.238 145 R C 1.864 178.127 176.300 -0.060 0.000 1.136 145 R CA 1.735 57.804 56.100 -0.052 0.000 0.959 145 R CB -0.340 29.945 30.300 -0.024 0.000 0.856 145 R HN 0.445 nan 8.270 nan 0.000 0.437 146 D N 0.327 120.679 120.400 -0.080 0.000 2.162 146 D HA -0.064 4.577 4.640 0.002 0.000 0.203 146 D C 1.952 178.179 176.300 -0.121 0.000 0.967 146 D CA 0.802 54.764 54.000 -0.064 0.000 0.840 146 D CB -0.010 40.827 40.800 0.061 0.000 0.972 146 D HN 0.139 nan 8.370 nan 0.000 0.482 147 L N 0.761 121.907 121.223 -0.128 0.000 2.056 147 L HA -0.167 4.174 4.340 0.002 0.000 0.207 147 L C 1.911 178.747 176.870 -0.057 0.000 1.078 147 L CA 1.087 55.871 54.840 -0.093 0.000 0.749 147 L CB -0.154 41.847 42.059 -0.096 0.000 0.901 147 L HN -0.116 nan 8.230 nan 0.000 0.433 148 D N -0.288 120.084 120.400 -0.047 0.000 2.144 148 D HA -0.195 4.446 4.640 0.002 0.000 0.200 148 D C 2.101 178.418 176.300 0.027 0.000 0.978 148 D CA 1.037 55.035 54.000 -0.004 0.000 0.833 148 D CB 0.010 40.802 40.800 -0.014 0.000 0.961 148 D HN 0.202 nan 8.370 nan 0.000 0.470 149 K N 0.351 120.732 120.400 -0.032 0.000 2.062 149 K HA -0.041 4.280 4.320 0.002 0.000 0.205 149 K C 1.995 178.430 176.600 -0.274 0.000 1.051 149 K CA 1.044 57.307 56.287 -0.041 0.000 0.941 149 K CB 0.121 32.533 32.500 -0.148 0.000 0.719 149 K HN -0.100 nan 8.250 nan 0.000 0.440 150 S N 1.356 116.836 115.700 -0.366 0.000 2.382 150 S HA -0.141 4.330 4.470 0.002 0.000 0.228 150 S C 1.712 176.126 174.600 -0.310 0.000 1.027 150 S CA 1.099 58.917 58.200 -0.637 0.000 0.991 150 S CB -0.275 62.234 63.200 -1.151 0.000 0.823 150 S HN 0.299 nan 8.310 nan 0.000 0.469 151 L N 0.956 122.124 121.223 -0.091 0.000 2.046 151 L HA -0.038 4.303 4.340 0.002 0.000 0.208 151 L C 1.985 178.948 176.870 0.154 0.000 1.077 151 L CA 1.668 56.533 54.840 0.041 0.000 0.747 151 L CB -0.806 41.315 42.059 0.103 0.000 0.896 151 L HN 0.548 nan 8.230 nan 0.000 0.432 152 W N 0.006 121.319 121.300 0.022 0.000 2.358 152 W HA -0.218 4.443 4.660 0.001 0.000 0.303 152 W C 2.189 178.867 176.519 0.265 0.000 1.208 152 W CA 1.609 59.016 57.345 0.103 0.000 1.274 152 W CB -0.960 28.541 29.460 0.068 0.000 1.138 152 W HN 0.189 nan 8.180 nan 0.000 0.515 153 F N 0.337 120.090 119.950 -0.328 0.000 2.126 153 F HA -0.284 4.244 4.527 0.001 0.000 0.299 153 F C 2.349 178.135 175.800 -0.023 0.000 1.096 153 F CA 1.203 58.970 58.000 -0.389 0.000 1.255 153 F CB -0.582 38.368 39.000 -0.084 0.000 0.997 153 F HN -0.122 nan 8.300 nan 0.000 0.479 154 L N -0.076 121.289 121.223 0.236 0.000 2.017 154 L HA -0.224 4.117 4.340 0.002 0.000 0.208 154 L C 2.229 179.199 176.870 0.166 0.000 1.073 154 L CA 1.497 56.433 54.840 0.161 0.000 0.745 154 L CB -0.664 41.409 42.059 0.022 0.000 0.894 154 L HN 0.107 nan 8.230 nan 0.000 0.432 155 E N 0.081 120.370 120.200 0.149 0.000 2.150 155 E HA -0.165 4.186 4.350 0.002 0.000 0.193 155 E C 2.181 178.862 176.600 0.134 0.000 0.985 155 E CA 0.909 57.399 56.400 0.149 0.000 0.814 155 E CB -0.124 29.685 29.700 0.181 0.000 0.752 155 E HN 0.480 nan 8.360 nan 0.000 0.466 156 A N 0.481 123.361 122.820 0.099 0.000 2.172 156 A HA -0.158 4.163 4.320 0.002 0.000 0.216 156 A C 1.265 178.782 177.584 -0.112 0.000 1.154 156 A CA 1.116 53.159 52.037 0.009 0.000 0.701 156 A CB -0.550 18.379 19.000 -0.118 0.000 0.789 156 A HN 0.232 nan 8.150 nan 0.000 0.465 157 H N -1.469 117.559 119.070 -0.071 0.000 2.535 157 H HA 0.095 4.652 4.556 0.001 0.000 0.273 157 H C 1.721 176.984 175.328 -0.109 0.000 0.983 157 H CA 1.471 57.459 56.048 -0.101 0.000 1.238 157 H CB 0.436 30.127 29.762 -0.118 0.000 1.412 157 H HN 0.443 nan 8.280 nan 0.000 0.562 158 V N -3.270 116.663 119.914 0.032 0.000 3.502 158 V HA 0.111 4.232 4.120 0.002 0.000 0.288 158 V C 1.377 177.490 176.094 0.033 0.000 1.461 158 V CA 0.071 62.355 62.300 -0.027 0.000 1.029 158 V CB 0.571 32.388 31.823 -0.010 0.000 0.843 158 V HN 0.118 nan 8.190 nan 0.000 0.438 159 Q N 0.992 120.822 119.800 0.050 0.000 2.224 159 Q HA 0.115 4.456 4.340 0.002 0.000 0.203 159 Q C 0.342 176.370 176.000 0.045 0.000 0.970 159 Q CA 1.104 56.945 55.803 0.062 0.000 0.865 159 Q CB 0.236 29.025 28.738 0.084 0.000 0.922 159 Q HN 0.674 nan 8.270 nan 0.000 0.445 160 E N -0.651 119.564 120.200 0.026 0.000 2.369 160 E HA 0.239 4.590 4.350 0.002 0.000 0.270 160 E C -0.503 176.101 176.600 0.008 0.000 0.909 160 E CA -0.402 56.010 56.400 0.020 0.000 0.775 160 E CB 1.517 31.225 29.700 0.014 0.000 1.270 160 E HN -0.053 nan 8.360 nan 0.000 0.445 161 K N 0.078 120.488 120.400 0.017 0.000 2.373 161 K HA 0.185 4.506 4.320 0.002 0.000 0.202 161 K C 0.282 176.889 176.600 0.011 0.000 1.025 161 K CA 0.035 56.332 56.287 0.017 0.000 1.115 161 K CB 0.614 33.138 32.500 0.041 0.000 0.858 161 K HN 0.489 nan 8.250 nan 0.000 0.525 162 S N 0.000 115.702 115.700 0.003 0.000 2.498 162 S HA 0.000 4.471 4.470 0.002 0.000 0.327 162 S CA 0.000 58.200 58.200 0.000 0.000 1.107 162 S CB 0.000 63.204 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517