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_B 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N -0.632 119.721 120.400 -0.079 0.000 2.546 2 K HA 0.703 5.023 4.320 0.000 0.000 0.264 2 K C -1.215 175.180 176.600 -0.342 0.000 0.937 2 K CA -0.831 55.347 56.287 -0.181 0.000 0.833 2 K CB 2.237 34.618 32.500 -0.199 0.000 1.378 2 K HN 0.530 nan 8.250 nan 0.000 0.432 3 T N 0.747 115.132 114.554 -0.281 0.000 2.909 3 T HA 0.239 4.589 4.350 0.000 0.000 0.289 3 T C -0.694 173.750 174.700 -0.427 0.000 1.005 3 T CA -0.396 61.547 62.100 -0.262 0.000 1.084 3 T CB 0.299 69.108 68.868 -0.098 0.000 0.975 3 T HN 0.542 nan 8.240 nan 0.000 0.509 4 H N 3.067 122.137 119.070 0.000 0.000 2.457 4 H HA 0.368 4.924 4.556 0.000 0.000 0.335 4 H C -0.001 175.327 175.328 -0.001 0.000 1.115 4 H CA -0.740 55.307 56.048 -0.001 0.000 1.219 4 H CB 1.338 31.099 29.762 -0.002 0.000 1.471 4 H HN 0.569 nan 8.280 nan 0.000 0.491 5 K N 1.221 121.679 120.400 0.097 0.000 2.326 5 K HA 0.212 4.532 4.320 0.000 0.000 0.275 5 K C 0.291 176.925 176.600 0.057 0.000 1.018 5 K CA 0.144 56.464 56.287 0.056 0.000 0.962 5 K CB 0.747 33.269 32.500 0.037 0.000 0.953 5 K HN 0.475 nan 8.250 nan 0.000 0.475 6 T N 0.821 115.397 114.554 0.037 0.000 2.923 6 T HA 0.195 4.545 4.350 0.000 0.000 0.311 6 T C 0.242 174.952 174.700 0.016 0.000 1.183 6 T CA -0.868 61.248 62.100 0.026 0.000 1.020 6 T CB 0.897 69.781 68.868 0.027 0.000 1.165 6 T HN 0.416 nan 8.240 nan 0.000 0.482 7 K N 2.216 122.623 120.400 0.011 0.000 2.362 7 K HA -0.003 4.317 4.320 0.000 0.000 0.200 7 K C 0.814 177.418 176.600 0.006 0.000 1.046 7 K CA 0.243 56.534 56.287 0.008 0.000 0.952 7 K CB -0.681 31.822 32.500 0.005 0.000 0.753 7 K HN 0.643 nan 8.250 nan 0.000 0.466 8 N N 2.918 121.622 118.700 0.007 0.000 2.411 8 N HA -0.106 4.635 4.740 0.000 0.000 0.265 8 N C 0.165 175.679 175.510 0.007 0.000 1.266 8 N CA -0.009 53.044 53.050 0.005 0.000 0.889 8 N CB 0.530 39.021 38.487 0.006 0.000 1.069 8 N HN 0.045 nan 8.380 nan 0.000 0.476 9 D N 3.712 124.115 120.400 0.005 0.000 2.395 9 D HA 0.001 4.641 4.640 0.000 0.000 0.226 9 D C 0.161 176.464 176.300 0.006 0.000 1.146 9 D CA -0.463 53.540 54.000 0.005 0.000 0.830 9 D CB -0.227 40.575 40.800 0.004 0.000 0.958 9 D HN 0.321 nan 8.370 nan 0.000 0.501 10 L N 1.273 122.500 121.223 0.007 0.000 2.525 10 L HA 0.226 4.567 4.340 0.000 0.000 0.278 10 L C -2.229 174.647 176.870 0.009 0.000 1.218 10 L CA -1.084 53.761 54.840 0.008 0.000 0.878 10 L CB 0.090 42.155 42.059 0.010 0.000 1.127 10 L HN -0.155 nan 8.230 nan 0.000 0.492 11 P HA 0.052 nan 4.420 nan 0.000 0.266 11 P C 0.393 177.698 177.300 0.008 0.000 1.193 11 P CA 0.184 63.288 63.100 0.007 0.000 0.770 11 P CB 0.603 32.307 31.700 0.007 0.000 0.836 12 S N 1.568 117.272 115.700 0.007 0.000 2.383 12 S HA -0.171 4.299 4.470 0.000 0.000 0.229 12 S C 1.564 176.168 174.600 0.007 0.000 1.030 12 S CA 1.417 59.621 58.200 0.007 0.000 1.002 12 S CB -0.657 62.545 63.200 0.004 0.000 0.829 12 S HN 0.547 nan 8.310 nan 0.000 0.467 13 N N 1.634 120.337 118.700 0.006 0.000 2.244 13 N HA 0.051 4.791 4.740 0.000 0.000 0.183 13 N C 1.748 177.265 175.510 0.010 0.000 1.016 13 N CA 1.118 54.172 53.050 0.007 0.000 0.866 13 N CB -0.542 37.948 38.487 0.005 0.000 0.980 13 N HN 0.422 nan 8.380 nan 0.000 0.430 14 A N 1.495 124.323 122.820 0.012 0.000 1.898 14 A HA -0.098 4.222 4.320 0.000 0.000 0.216 14 A C 2.133 179.730 177.584 0.021 0.000 1.181 14 A CA 1.159 53.206 52.037 0.017 0.000 0.620 14 A CB -0.280 18.729 19.000 0.016 0.000 0.819 14 A HN 0.204 nan 8.150 nan 0.000 0.442 15 K N -0.358 120.053 120.400 0.018 0.000 2.063 15 K HA -0.134 4.187 4.320 0.000 0.000 0.208 15 K C 2.452 179.066 176.600 0.023 0.000 1.048 15 K CA 1.496 57.795 56.287 0.021 0.000 0.928 15 K CB -0.253 32.258 32.500 0.018 0.000 0.713 15 K HN 0.455 nan 8.250 nan 0.000 0.442 16 S N 0.220 115.930 115.700 0.018 0.000 2.368 16 S HA -0.135 4.335 4.470 0.000 0.000 0.225 16 S C 1.931 176.543 174.600 0.021 0.000 1.030 16 S CA 1.824 60.033 58.200 0.016 0.000 0.999 16 S CB -0.309 62.897 63.200 0.010 0.000 0.844 16 S HN 0.270 nan 8.310 nan 0.000 0.459 17 T N 1.527 116.093 114.554 0.020 0.000 2.708 17 T HA -0.047 4.304 4.350 0.000 0.000 0.266 17 T C 1.806 176.529 174.700 0.037 0.000 1.037 17 T CA 1.610 63.724 62.100 0.022 0.000 1.146 17 T CB -0.425 68.454 68.868 0.018 0.000 0.865 17 T HN 0.279 nan 8.240 nan 0.000 0.435 18 V N 0.988 120.931 119.914 0.048 0.000 2.548 18 V HA -0.019 4.101 4.120 0.000 0.000 0.249 18 V C 2.314 178.458 176.094 0.084 0.000 1.055 18 V CA 0.958 63.306 62.300 0.081 0.000 1.065 18 V CB -0.569 31.304 31.823 0.082 0.000 0.681 18 V HN 0.463 nan 8.190 nan 0.000 0.462 19 I N 0.995 121.598 120.570 0.055 0.000 2.208 19 I HA -0.201 3.969 4.170 0.000 0.000 0.245 19 I C 2.576 178.726 176.117 0.055 0.000 1.097 19 I CA 1.805 63.136 61.300 0.050 0.000 1.363 19 I CB -0.802 37.220 38.000 0.036 0.000 1.051 19 I HN 0.406 nan 8.210 nan 0.000 0.413 20 G N 1.013 109.840 108.800 0.045 0.000 2.418 20 G HA2 -0.211 3.750 3.960 0.000 0.000 0.217 20 G HA3 -0.211 3.750 3.960 0.000 0.000 0.217 20 G C 1.676 176.606 174.900 0.050 0.000 1.158 20 G CA 0.698 45.821 45.100 0.038 0.000 0.771 20 G HN 0.333 nan 8.290 nan 0.000 0.545 21 I N 0.257 120.865 120.570 0.065 0.000 2.179 21 I HA -0.156 4.015 4.170 0.000 0.000 0.242 21 I C 2.743 178.968 176.117 0.180 0.000 1.088 21 I CA 0.739 62.082 61.300 0.071 0.000 1.357 21 I CB -0.246 37.793 38.000 0.064 0.000 1.051 21 I HN 0.133 nan 8.210 nan 0.000 0.409 22 L N 0.295 121.659 121.223 0.236 0.000 1.994 22 L HA -0.213 4.127 4.340 0.000 0.000 0.208 22 L C 2.359 179.313 176.870 0.140 0.000 1.071 22 L CA 1.344 56.332 54.840 0.245 0.000 0.745 22 L CB -0.702 41.419 42.059 0.105 0.000 0.892 22 L HN 0.288 nan 8.230 nan 0.000 0.431 23 N N -0.270 118.480 118.700 0.085 0.000 2.188 23 N HA -0.214 4.526 4.740 0.000 0.000 0.184 23 N C 1.746 177.287 175.510 0.051 0.000 1.018 23 N CA 1.092 54.175 53.050 0.055 0.000 0.858 23 N CB -0.061 38.449 38.487 0.039 0.000 0.989 23 N HN 0.403 nan 8.380 nan 0.000 0.426 24 E N 0.492 120.723 120.200 0.050 0.000 2.051 24 E HA -0.098 4.253 4.350 0.000 0.000 0.192 24 E C 1.551 178.172 176.600 0.035 0.000 0.991 24 E CA 1.161 57.579 56.400 0.030 0.000 0.799 24 E CB 0.095 29.802 29.700 0.011 0.000 0.748 24 E HN 0.144 nan 8.360 nan 0.000 0.449 25 S N 0.665 116.408 115.700 0.071 0.000 2.383 25 S HA -0.138 4.332 4.470 0.000 0.000 0.227 25 S C 1.811 176.457 174.600 0.076 0.000 1.026 25 S CA 0.792 59.043 58.200 0.085 0.000 0.981 25 S CB -0.283 63.059 63.200 0.236 0.000 0.818 25 S HN 0.269 nan 8.310 nan 0.000 0.472 26 L N 2.101 123.371 121.223 0.079 0.000 2.042 26 L HA -0.091 4.249 4.340 0.000 0.000 0.210 26 L C 2.327 179.210 176.870 0.022 0.000 1.076 26 L CA 1.956 56.822 54.840 0.045 0.000 0.749 26 L CB -1.002 41.078 42.059 0.035 0.000 0.893 26 L HN 0.250 nan 8.230 nan 0.000 0.432 27 A N -1.630 121.202 122.820 0.020 0.000 1.902 27 A HA -0.194 4.126 4.320 0.000 0.000 0.217 27 A C 2.395 179.979 177.584 -0.001 0.000 1.181 27 A CA 2.070 54.113 52.037 0.010 0.000 0.623 27 A CB -0.964 18.043 19.000 0.012 0.000 0.818 27 A HN 0.525 nan 8.150 nan 0.000 0.443 28 S N -0.715 114.982 115.700 -0.005 0.000 2.406 28 S HA -0.063 4.407 4.470 0.000 0.000 0.228 28 S C 1.820 176.392 174.600 -0.047 0.000 1.020 28 S CA 1.155 59.340 58.200 -0.024 0.000 0.965 28 S CB -0.228 62.954 63.200 -0.029 0.000 0.798 28 S HN 0.331 nan 8.310 nan 0.000 0.488 29 V N 1.889 121.782 119.914 -0.035 0.000 2.379 29 V HA -0.101 4.019 4.120 0.000 0.000 0.245 29 V C 2.003 178.066 176.094 -0.052 0.000 1.044 29 V CA 1.362 63.630 62.300 -0.054 0.000 1.036 29 V CB -0.512 31.303 31.823 -0.013 0.000 0.664 29 V HN 0.449 nan 8.190 nan 0.000 0.453 30 I N 0.247 120.801 120.570 -0.028 0.000 2.226 30 I HA -0.223 3.947 4.170 0.000 0.000 0.245 30 I C 2.435 178.533 176.117 -0.031 0.000 1.100 30 I CA 1.841 63.127 61.300 -0.024 0.000 1.374 30 I CB -0.427 37.568 38.000 -0.008 0.000 1.057 30 I HN 0.358 nan 8.210 nan 0.000 0.413 31 D N 1.093 121.476 120.400 -0.027 0.000 2.123 31 D HA -0.208 4.433 4.640 0.000 0.000 0.196 31 D C 2.096 178.363 176.300 -0.055 0.000 0.992 31 D CA 1.308 55.294 54.000 -0.024 0.000 0.833 31 D CB -0.085 40.710 40.800 -0.008 0.000 0.954 31 D HN 0.147 nan 8.370 nan 0.000 0.455 32 L N 0.495 121.662 121.223 -0.093 0.000 2.083 32 L HA -0.032 4.309 4.340 0.000 0.000 0.209 32 L C 2.284 179.071 176.870 -0.139 0.000 1.083 32 L CA 1.897 56.642 54.840 -0.158 0.000 0.752 32 L CB -0.786 41.096 42.059 -0.295 0.000 0.899 32 L HN 0.062 nan 8.230 nan 0.000 0.433 33 A N -0.650 122.105 122.820 -0.107 0.000 1.902 33 A HA -0.176 4.144 4.320 0.000 0.000 0.217 33 A C 2.225 179.742 177.584 -0.111 0.000 1.181 33 A CA 1.950 53.934 52.037 -0.089 0.000 0.623 33 A CB -0.813 18.149 19.000 -0.063 0.000 0.818 33 A HN 0.478 nan 8.150 nan 0.000 0.443 34 L N -0.742 120.429 121.223 -0.087 0.000 2.056 34 L HA -0.145 4.195 4.340 0.000 0.000 0.207 34 L C 2.518 179.291 176.870 -0.162 0.000 1.078 34 L CA 0.978 55.767 54.840 -0.084 0.000 0.749 34 L CB -0.695 41.353 42.059 -0.018 0.000 0.901 34 L HN 0.230 nan 8.230 nan 0.000 0.433 35 V N -0.194 119.612 119.914 -0.180 0.000 2.332 35 V HA -0.316 3.804 4.120 0.000 0.000 0.248 35 V C 2.595 178.450 176.094 -0.398 0.000 1.055 35 V CA 2.453 64.538 62.300 -0.358 0.000 1.038 35 V CB -0.683 30.997 31.823 -0.238 0.000 0.651 35 V HN 0.501 nan 8.190 nan 0.000 0.450 36 T N -0.750 113.678 114.554 -0.210 0.000 2.746 36 T HA -0.168 4.183 4.350 0.000 0.000 0.267 36 T C 2.002 176.492 174.700 -0.350 0.000 1.039 36 T CA 1.124 63.135 62.100 -0.148 0.000 1.142 36 T CB -0.172 68.697 68.868 0.003 0.000 0.866 36 T HN 0.314 nan 8.240 nan 0.000 0.444 37 K N 0.879 120.977 120.400 -0.503 0.000 2.103 37 K HA 0.002 4.322 4.320 0.000 0.000 0.204 37 K C 2.437 178.400 176.600 -1.061 0.000 1.052 37 K CA 0.893 56.608 56.287 -0.955 0.000 0.945 37 K CB -0.376 31.441 32.500 -1.137 0.000 0.722 37 K HN 0.269 nan 8.250 nan 0.000 0.443 38 Q N 1.173 120.632 119.800 -0.568 0.000 2.077 38 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 38 Q C 1.825 177.761 176.000 -0.106 0.000 0.989 38 Q CA 2.261 57.979 55.803 -0.142 0.000 0.853 38 Q CB -0.370 28.294 28.738 -0.122 0.000 0.907 38 Q HN 0.262 nan 8.270 nan 0.000 0.418 39 A N -0.637 122.008 122.820 -0.292 0.000 1.873 39 A HA -0.217 4.104 4.320 0.000 0.000 0.215 39 A C 2.025 179.416 177.584 -0.323 0.000 1.186 39 A CA 1.816 53.665 52.037 -0.313 0.000 0.616 39 A CB -1.209 17.688 19.000 -0.173 0.000 0.823 39 A HN 0.770 nan 8.150 nan 0.000 0.442 40 H N -1.949 116.879 119.070 -0.402 0.000 2.353 40 H HA -0.217 4.339 4.556 0.000 0.000 0.298 40 H C 1.756 177.078 175.328 -0.010 0.000 1.103 40 H CA 2.327 58.169 56.048 -0.344 0.000 1.293 40 H CB -0.208 29.195 29.762 -0.598 0.000 1.372 40 H HN 0.617 nan 8.280 nan 0.000 0.501 41 W N 0.478 121.824 121.300 0.078 0.000 2.467 41 W HA 0.034 4.695 4.660 0.000 0.000 0.275 41 W C 1.139 177.730 176.519 0.121 0.000 1.239 41 W CA 0.494 57.898 57.345 0.098 0.000 1.266 41 W CB -0.349 29.198 29.460 0.145 0.000 1.112 41 W HN 0.386 nan 8.180 nan 0.000 0.576 42 N N 0.213 119.090 118.700 0.294 0.000 2.203 42 N HA 0.098 4.838 4.740 0.000 0.000 0.207 42 N C 0.316 176.001 175.510 0.292 0.000 1.130 42 N CA 0.102 53.347 53.050 0.326 0.000 0.861 42 N CB 0.509 39.224 38.487 0.379 0.000 1.005 42 N HN -0.009 nan 8.380 nan 0.000 0.507 43 L N 1.659 122.950 121.223 0.113 0.000 2.490 43 L HA 0.051 4.392 4.340 0.000 0.000 0.274 43 L C 0.320 177.412 176.870 0.369 0.000 1.201 43 L CA 0.565 55.519 54.840 0.191 0.000 0.869 43 L CB 0.244 42.387 42.059 0.140 0.000 1.123 43 L HN -0.240 nan 8.230 nan 0.000 0.484 44 K N 2.755 123.356 120.400 0.334 0.000 2.468 44 K HA 0.834 5.154 4.320 0.000 0.000 0.252 44 K C -0.215 176.503 176.600 0.198 0.000 0.932 44 K CA -0.542 55.876 56.287 0.218 0.000 0.794 44 K CB 2.260 34.863 32.500 0.171 0.000 1.241 44 K HN 0.809 nan 8.250 nan 0.000 0.428 45 G N 1.893 110.781 108.800 0.147 0.000 2.369 45 G HA2 0.029 3.989 3.960 0.000 0.000 0.307 45 G HA3 0.029 3.989 3.960 0.000 0.000 0.307 45 G C -2.504 172.469 174.900 0.122 0.000 1.327 45 G CA -0.869 44.304 45.100 0.122 0.000 0.963 45 G HN 0.245 nan 8.290 nan 0.000 0.590 46 P HA -0.012 nan 4.420 nan 0.000 0.220 46 P C 1.109 178.461 177.300 0.087 0.000 1.148 46 P CA 1.185 64.331 63.100 0.076 0.000 0.803 46 P CB 0.292 32.025 31.700 0.055 0.000 0.782 47 Q N -1.483 118.369 119.800 0.087 0.000 2.237 47 Q HA 0.107 4.447 4.340 0.000 0.000 0.252 47 Q C 1.021 177.052 176.000 0.051 0.000 0.877 47 Q CA -0.497 55.340 55.803 0.057 0.000 1.011 47 Q CB -0.539 28.218 28.738 0.032 0.000 1.118 47 Q HN 0.053 nan 8.270 nan 0.000 0.458 48 F N 0.655 120.592 119.950 -0.022 0.000 2.027 48 F HA -0.333 4.195 4.527 0.000 0.000 0.297 48 F C 1.581 177.357 175.800 -0.039 0.000 1.129 48 F CA 1.939 59.914 58.000 -0.041 0.000 1.195 48 F CB -0.161 38.800 39.000 -0.066 0.000 0.960 48 F HN 0.351 nan 8.300 nan 0.000 0.485 49 I N 0.675 121.194 120.570 -0.084 0.000 2.252 49 I HA -0.132 4.039 4.170 0.000 0.000 0.245 49 I C 2.410 178.403 176.117 -0.206 0.000 1.102 49 I CA 1.669 62.841 61.300 -0.212 0.000 1.385 49 I CB -1.141 36.888 38.000 0.048 0.000 1.064 49 I HN 0.251 nan 8.210 nan 0.000 0.414 50 A N -0.501 122.240 122.820 -0.133 0.000 1.902 50 A HA -0.137 4.183 4.320 0.000 0.000 0.217 50 A C 2.354 179.818 177.584 -0.199 0.000 1.181 50 A CA 2.123 54.082 52.037 -0.130 0.000 0.623 50 A CB -1.169 17.785 19.000 -0.077 0.000 0.818 50 A HN 0.303 nan 8.150 nan 0.000 0.443 51 V N -0.602 119.168 119.914 -0.240 0.000 2.358 51 V HA -0.245 3.875 4.120 0.000 0.000 0.246 51 V C 2.437 178.340 176.094 -0.318 0.000 1.047 51 V CA 2.378 64.489 62.300 -0.314 0.000 1.035 51 V CB -1.088 30.546 31.823 -0.314 0.000 0.658 51 V HN 0.830 nan 8.190 nan 0.000 0.452 52 H N 0.886 119.637 119.070 -0.532 0.000 2.319 52 H HA -0.202 4.354 4.556 0.000 0.000 0.297 52 H C 2.287 177.492 175.328 -0.204 0.000 1.097 52 H CA 2.431 58.166 56.048 -0.521 0.000 1.285 52 H CB 0.007 29.115 29.762 -1.090 0.000 1.368 52 H HN 0.526 nan 8.280 nan 0.000 0.495 53 E N -0.576 119.516 120.200 -0.180 0.000 2.106 53 E HA -0.117 4.233 4.350 0.000 0.000 0.192 53 E C 2.176 178.630 176.600 -0.244 0.000 0.984 53 E CA 0.805 57.111 56.400 -0.157 0.000 0.806 53 E CB -0.070 29.579 29.700 -0.084 0.000 0.750 53 E HN 0.350 nan 8.360 nan 0.000 0.458 54 L N 1.053 122.083 121.223 -0.320 0.000 2.046 54 L HA -0.162 4.178 4.340 0.000 0.000 0.208 54 L C 1.995 178.427 176.870 -0.730 0.000 1.077 54 L CA 1.526 56.071 54.840 -0.491 0.000 0.747 54 L CB -0.261 41.476 42.059 -0.537 0.000 0.896 54 L HN 0.109 nan 8.230 nan 0.000 0.432 55 L N -0.807 120.066 121.223 -0.582 0.000 2.201 55 L HA -0.180 4.161 4.340 0.000 0.000 0.212 55 L C 2.058 178.692 176.870 -0.393 0.000 1.105 55 L CA 0.902 55.449 54.840 -0.488 0.000 0.775 55 L CB -0.735 41.142 42.059 -0.304 0.000 0.913 55 L HN 0.272 nan 8.230 nan 0.000 0.440 56 D N -0.601 119.547 120.400 -0.420 0.000 2.178 56 D HA -0.128 4.512 4.640 0.000 0.000 0.202 56 D C 2.184 178.364 176.300 -0.200 0.000 0.974 56 D CA 1.317 55.088 54.000 -0.381 0.000 0.841 56 D CB -0.012 40.577 40.800 -0.350 0.000 0.953 56 D HN 0.209 nan 8.370 nan 0.000 0.478 57 T N 0.130 114.580 114.554 -0.174 0.000 2.708 57 T HA -0.102 4.248 4.350 0.000 0.000 0.266 57 T C 1.955 176.733 174.700 0.129 0.000 1.037 57 T CA 0.725 62.803 62.100 -0.036 0.000 1.146 57 T CB -0.492 68.361 68.868 -0.026 0.000 0.865 57 T HN 0.248 nan 8.240 nan 0.000 0.435 58 F N 1.090 121.020 119.950 -0.033 0.000 2.171 58 F HA -0.123 4.404 4.527 0.000 0.000 0.300 58 F C 2.847 178.648 175.800 0.001 0.000 1.090 58 F CA 0.632 58.649 58.000 0.028 0.000 1.293 58 F CB -0.187 38.862 39.000 0.081 0.000 1.013 58 F HN 0.030 nan 8.300 nan 0.000 0.486 59 R N 1.055 121.618 120.500 0.105 0.000 2.081 59 R HA -0.118 4.222 4.340 0.000 0.000 0.235 59 R C 1.933 178.227 176.300 -0.010 0.000 1.131 59 R CA 2.174 58.269 56.100 -0.008 0.000 0.960 59 R CB -1.241 28.972 30.300 -0.144 0.000 0.856 59 R HN 0.037 nan 8.270 nan 0.000 0.436 60 T N 0.915 115.460 114.554 -0.015 0.000 2.708 60 T HA -0.156 4.195 4.350 0.000 0.000 0.266 60 T C 1.709 176.400 174.700 -0.014 0.000 1.037 60 T CA 1.714 63.800 62.100 -0.023 0.000 1.146 60 T CB -0.185 68.669 68.868 -0.023 0.000 0.865 60 T HN 0.416 nan 8.240 nan 0.000 0.435 61 Q N 0.368 120.190 119.800 0.036 0.000 2.084 61 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 61 Q C 2.397 178.430 176.000 0.056 0.000 0.978 61 Q CA 1.120 56.943 55.803 0.033 0.000 0.844 61 Q CB -0.399 28.418 28.738 0.131 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 L N 0.636 121.901 121.223 0.070 0.000 2.141 62 L HA -0.196 4.144 4.340 0.000 0.000 0.209 62 L C 1.705 178.581 176.870 0.010 0.000 1.094 62 L CA 0.738 55.607 54.840 0.049 0.000 0.763 62 L CB -0.365 41.691 42.059 -0.005 0.000 0.908 62 L HN 0.189 nan 8.230 nan 0.000 0.437 63 D N 0.021 120.409 120.400 -0.020 0.000 2.097 63 D HA -0.156 4.485 4.640 0.000 0.000 0.195 63 D C 1.962 178.226 176.300 -0.060 0.000 0.989 63 D CA 1.065 55.043 54.000 -0.036 0.000 0.827 63 D CB -0.258 40.517 40.800 -0.041 0.000 0.966 63 D HN 0.250 nan 8.370 nan 0.000 0.456 64 N N 0.089 118.721 118.700 -0.113 0.000 2.216 64 N HA -0.109 4.631 4.740 0.000 0.000 0.183 64 N C 1.691 177.070 175.510 -0.220 0.000 1.017 64 N CA 0.752 53.689 53.050 -0.188 0.000 0.861 64 N CB -0.353 37.965 38.487 -0.283 0.000 0.986 64 N HN 0.402 nan 8.380 nan 0.000 0.428 65 H N -0.076 118.971 119.070 -0.038 0.000 2.395 65 H HA 0.065 4.621 4.556 0.000 0.000 0.299 65 H C 2.069 177.364 175.328 -0.054 0.000 1.070 65 H CA 1.262 57.281 56.048 -0.049 0.000 1.356 65 H CB -0.499 29.240 29.762 -0.038 0.000 1.401 65 H HN 0.256 nan 8.280 nan 0.000 0.524 66 G N 0.622 109.457 108.800 0.058 0.000 2.418 66 G HA2 -0.304 3.657 3.960 0.000 0.000 0.217 66 G HA3 -0.304 3.657 3.960 0.000 0.000 0.217 66 G C 1.520 176.414 174.900 -0.010 0.000 1.158 66 G CA 1.111 46.222 45.100 0.019 0.000 0.771 66 G HN 0.422 nan 8.290 nan 0.000 0.545 67 D N -0.268 120.116 120.400 -0.027 0.000 2.117 67 D HA -0.091 4.549 4.640 0.000 0.000 0.197 67 D C 2.520 178.792 176.300 -0.046 0.000 0.987 67 D CA 1.696 55.673 54.000 -0.038 0.000 0.829 67 D CB -0.093 40.680 40.800 -0.044 0.000 0.961 67 D HN 0.244 nan 8.370 nan 0.000 0.460 68 T N -0.155 114.367 114.554 -0.053 0.000 2.788 68 T HA -0.083 4.268 4.350 0.000 0.000 0.268 68 T C 2.015 176.659 174.700 -0.094 0.000 1.044 68 T CA 0.811 62.872 62.100 -0.065 0.000 1.139 68 T CB -0.198 68.639 68.868 -0.052 0.000 0.867 68 T HN 0.203 nan 8.240 nan 0.000 0.454 69 I N 1.186 121.697 120.570 -0.098 0.000 2.202 69 I HA -0.164 4.006 4.170 0.000 0.000 0.242 69 I C 2.894 178.962 176.117 -0.081 0.000 1.091 69 I CA 1.086 62.300 61.300 -0.144 0.000 1.368 69 I CB -0.423 37.518 38.000 -0.099 0.000 1.058 69 I HN 0.193 nan 8.210 nan 0.000 0.410 70 A N 0.438 123.232 122.820 -0.044 0.000 1.877 70 A HA -0.236 4.085 4.320 0.000 0.000 0.216 70 A C 2.182 179.746 177.584 -0.033 0.000 1.186 70 A CA 1.739 53.760 52.037 -0.027 0.000 0.620 70 A CB -0.647 18.341 19.000 -0.018 0.000 0.822 70 A HN 0.440 nan 8.150 nan 0.000 0.443 71 E N -1.042 119.133 120.200 -0.043 0.000 2.153 71 E HA -0.226 4.125 4.350 0.000 0.000 0.194 71 E C 2.239 178.812 176.600 -0.045 0.000 0.988 71 E CA 1.197 57.572 56.400 -0.042 0.000 0.811 71 E CB -0.111 29.562 29.700 -0.045 0.000 0.746 71 E HN 0.440 nan 8.360 nan 0.000 0.466 72 R N 0.871 121.333 120.500 -0.062 0.000 2.092 72 R HA -0.096 4.244 4.340 0.000 0.000 0.231 72 R C 2.027 178.307 176.300 -0.034 0.000 1.119 72 R CA 0.848 56.911 56.100 -0.061 0.000 0.970 72 R CB -0.646 29.588 30.300 -0.110 0.000 0.864 72 R HN 0.014 nan 8.270 nan 0.000 0.440 73 V N -0.308 119.591 119.914 -0.025 0.000 2.252 73 V HA -0.268 3.852 4.120 0.000 0.000 0.249 73 V C 2.239 178.339 176.094 0.010 0.000 1.056 73 V CA 2.054 64.356 62.300 0.002 0.000 1.022 73 V CB -0.458 31.371 31.823 0.011 0.000 0.641 73 V HN 0.184 nan 8.190 nan 0.000 0.445 74 V N -0.759 119.155 119.914 0.000 0.000 2.427 74 V HA -0.282 3.838 4.120 0.000 0.000 0.248 74 V C 2.391 178.483 176.094 -0.003 0.000 1.051 74 V CA 1.807 64.107 62.300 -0.001 0.000 1.048 74 V CB -0.775 31.032 31.823 -0.027 0.000 0.666 74 V HN 0.574 nan 8.190 nan 0.000 0.456 75 Q N -0.181 119.612 119.800 -0.012 0.000 2.181 75 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 75 Q C 1.876 177.879 176.000 0.005 0.000 0.980 75 Q CA 1.357 57.154 55.803 -0.010 0.000 0.862 75 Q CB -0.183 28.544 28.738 -0.018 0.000 0.905 75 Q HN 0.544 nan 8.270 nan 0.000 0.429 76 L N -0.907 120.323 121.223 0.011 0.000 2.627 76 L HA 0.176 4.516 4.340 0.000 0.000 0.232 76 L C 0.974 177.867 176.870 0.038 0.000 1.150 76 L CA 0.336 55.188 54.840 0.021 0.000 0.917 76 L CB -0.018 42.051 42.059 0.017 0.000 1.104 76 L HN 0.431 nan 8.230 nan 0.000 0.445 77 G N -0.392 108.443 108.800 0.058 0.000 2.175 77 G HA2 -0.219 3.742 3.960 0.000 0.000 0.244 77 G HA3 -0.219 3.742 3.960 0.000 0.000 0.244 77 G C 0.525 175.511 174.900 0.142 0.000 0.982 77 G CA -0.145 45.021 45.100 0.110 0.000 0.641 77 G HN 0.511 nan 8.290 nan 0.000 0.527 78 G N -1.143 107.718 108.800 0.102 0.000 2.531 78 G HA2 0.609 4.569 3.960 0.000 0.000 0.281 78 G HA3 0.609 4.569 3.960 0.000 0.000 0.281 78 G C -0.304 174.671 174.900 0.124 0.000 1.382 78 G CA 0.460 45.617 45.100 0.094 0.000 1.045 78 G HN 0.635 nan 8.290 nan 0.000 0.533 79 T N 0.435 115.040 114.554 0.085 0.000 2.809 79 T HA 0.588 4.938 4.350 0.000 0.000 0.284 79 T C 0.269 174.995 174.700 0.043 0.000 0.992 79 T CA -0.049 62.097 62.100 0.076 0.000 0.957 79 T CB 1.297 70.210 68.868 0.076 0.000 0.942 79 T HN 0.805 nan 8.240 nan 0.000 0.439 80 A N 3.877 126.713 122.820 0.027 0.000 2.440 80 A HA 0.618 4.939 4.320 0.000 0.000 0.251 80 A C -0.126 177.469 177.584 0.018 0.000 1.089 80 A CA -0.322 51.725 52.037 0.018 0.000 0.779 80 A CB -0.055 18.948 19.000 0.005 0.000 1.022 80 A HN 0.877 nan 8.150 nan 0.000 0.492 81 L N 3.391 124.625 121.223 0.019 0.000 2.356 81 L HA 0.493 4.834 4.340 0.000 0.000 0.264 81 L C 0.976 177.855 176.870 0.016 0.000 1.029 81 L CA -0.124 54.727 54.840 0.018 0.000 0.897 81 L CB 1.491 43.562 42.059 0.020 0.000 1.256 81 L HN 0.909 nan 8.230 nan 0.000 0.444 82 G N 0.331 109.138 108.800 0.013 0.000 3.695 82 G HA2 0.059 4.020 3.960 0.000 0.000 0.277 82 G HA3 0.059 4.020 3.960 0.000 0.000 0.277 82 G C 0.474 175.381 174.900 0.011 0.000 1.001 82 G CA 0.071 45.177 45.100 0.011 0.000 0.837 82 G HN 0.533 nan 8.290 nan 0.000 0.492 83 S N -0.165 115.542 115.700 0.013 0.000 2.608 83 S HA 0.263 4.733 4.470 0.000 0.000 0.261 83 S C 1.514 176.123 174.600 0.016 0.000 1.314 83 S CA -0.406 57.802 58.200 0.014 0.000 0.992 83 S CB 1.312 64.520 63.200 0.014 0.000 0.935 83 S HN 0.142 nan 8.310 nan 0.000 0.564 84 L N 0.919 122.153 121.223 0.018 0.000 2.043 84 L HA -0.136 4.204 4.340 0.000 0.000 0.212 84 L C 2.478 179.360 176.870 0.020 0.000 1.075 84 L CA 2.024 56.877 54.840 0.021 0.000 0.752 84 L CB -1.158 40.915 42.059 0.023 0.000 0.891 84 L HN 0.809 nan 8.230 nan 0.000 0.432 85 Q N -0.603 119.208 119.800 0.018 0.000 2.172 85 Q HA 0.024 4.365 4.340 0.000 0.000 0.200 85 Q C 2.290 178.300 176.000 0.016 0.000 0.964 85 Q CA 1.579 57.392 55.803 0.017 0.000 0.855 85 Q CB -0.542 28.205 28.738 0.016 0.000 0.918 85 Q HN 0.649 nan 8.270 nan 0.000 0.444 86 A N -0.127 122.702 122.820 0.016 0.000 1.898 86 A HA -0.118 4.203 4.320 0.000 0.000 0.216 86 A C 2.250 179.843 177.584 0.015 0.000 1.181 86 A CA 1.339 53.385 52.037 0.015 0.000 0.620 86 A CB -0.714 18.295 19.000 0.016 0.000 0.819 86 A HN 0.216 nan 8.150 nan 0.000 0.442 87 V N -0.084 119.839 119.914 0.015 0.000 2.295 87 V HA -0.238 3.882 4.120 0.000 0.000 0.246 87 V C 2.793 178.897 176.094 0.016 0.000 1.049 87 V CA 2.364 64.673 62.300 0.014 0.000 1.024 87 V CB -0.939 30.892 31.823 0.014 0.000 0.648 87 V HN 0.552 nan 8.190 nan 0.000 0.447 88 S N 0.791 116.502 115.700 0.019 0.000 2.370 88 S HA -0.218 4.253 4.470 0.000 0.000 0.226 88 S C 2.201 176.812 174.600 0.017 0.000 1.033 88 S CA 1.874 60.087 58.200 0.020 0.000 1.011 88 S CB -0.418 62.795 63.200 0.022 0.000 0.852 88 S HN 0.835 nan 8.310 nan 0.000 0.457 89 S N 0.264 115.973 115.700 0.015 0.000 2.453 89 S HA -0.007 4.463 4.470 0.000 0.000 0.231 89 S C 1.495 176.102 174.600 0.011 0.000 1.005 89 S CA 1.228 59.436 58.200 0.013 0.000 0.949 89 S CB -0.352 62.855 63.200 0.012 0.000 0.774 89 S HN 0.438 nan 8.310 nan 0.000 0.510 90 T N 0.857 115.418 114.554 0.012 0.000 2.971 90 T HA 0.220 4.570 4.350 0.000 0.000 0.252 90 T C 0.738 175.443 174.700 0.007 0.000 1.022 90 T CA 0.331 62.437 62.100 0.009 0.000 0.980 90 T CB 0.208 69.083 68.868 0.011 0.000 1.044 90 T HN 0.512 nan 8.240 nan 0.000 0.501 91 T N 2.141 116.700 114.554 0.009 0.000 2.946 91 T HA 0.021 4.371 4.350 0.000 0.000 0.311 91 T C 1.004 175.707 174.700 0.005 0.000 1.063 91 T CA 0.138 62.242 62.100 0.006 0.000 1.139 91 T CB 0.328 69.202 68.868 0.010 0.000 0.994 91 T HN -0.077 nan 8.240 nan 0.000 0.547 92 K N 3.648 124.048 120.400 -0.000 0.000 2.374 92 K HA 0.255 4.575 4.320 0.000 0.000 0.196 92 K C 0.365 176.969 176.600 0.007 0.000 1.023 92 K CA 0.125 56.412 56.287 -0.000 0.000 1.103 92 K CB 0.097 32.591 32.500 -0.009 0.000 0.848 92 K HN 0.570 nan 8.250 nan 0.000 0.528 93 L N 1.774 123.004 121.223 0.013 0.000 2.334 93 L HA 0.221 4.561 4.340 0.000 0.000 0.277 93 L C 0.558 177.451 176.870 0.039 0.000 1.075 93 L CA -0.867 53.989 54.840 0.028 0.000 0.804 93 L CB 0.589 42.669 42.059 0.035 0.000 1.174 93 L HN -0.271 nan 8.230 nan 0.000 0.438 94 K N 1.762 122.188 120.400 0.044 0.000 2.295 94 K HA 0.347 4.667 4.320 0.000 0.000 0.270 94 K C -0.033 176.606 176.600 0.065 0.000 1.011 94 K CA -0.324 55.988 56.287 0.041 0.000 0.953 94 K CB 1.080 33.594 32.500 0.025 0.000 0.956 94 K HN 0.685 nan 8.250 nan 0.000 0.477 95 A N 2.774 125.629 122.820 0.058 0.000 2.567 95 A HA -0.083 4.238 4.320 0.000 0.000 0.240 95 A C -0.423 177.220 177.584 0.099 0.000 1.053 95 A CA 0.199 52.286 52.037 0.084 0.000 0.755 95 A CB -0.462 18.574 19.000 0.060 0.000 0.978 95 A HN 0.568 nan 8.150 nan 0.000 0.507 96 Y N 4.687 125.008 120.300 0.034 0.000 2.377 96 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 96 Y C -1.517 174.399 175.900 0.027 0.000 1.108 96 Y CA -1.582 56.542 58.100 0.039 0.000 1.308 96 Y CB 0.654 39.151 38.460 0.063 0.000 1.216 96 Y HN 0.558 nan 8.280 nan 0.000 0.518 97 P HA 0.036 nan 4.420 nan 0.000 0.271 97 P C 0.053 177.316 177.300 -0.061 0.000 1.220 97 P CA -0.058 62.916 63.100 -0.211 0.000 0.768 97 P CB 0.950 32.451 31.700 -0.330 0.000 0.848 98 T N -2.496 112.067 114.554 0.015 0.000 3.086 98 T HA 0.017 4.368 4.350 0.000 0.000 0.250 98 T C 0.460 175.130 174.700 -0.050 0.000 1.074 98 T CA -0.003 62.137 62.100 0.066 0.000 0.988 98 T CB -0.474 68.462 68.868 0.113 0.000 0.988 98 T HN 0.393 nan 8.240 nan 0.000 0.530 99 D N 1.734 122.051 120.400 -0.139 0.000 2.559 99 D HA 0.195 4.836 4.640 0.000 0.000 0.234 99 D C 0.410 176.472 176.300 -0.396 0.000 1.226 99 D CA -0.731 53.172 54.000 -0.163 0.000 0.830 99 D CB -0.585 40.217 40.800 0.004 0.000 1.028 99 D HN 0.713 nan 8.370 nan 0.000 0.492 100 I N -3.635 116.544 120.570 -0.652 0.000 2.603 100 I HA 0.553 4.723 4.170 0.000 0.000 0.300 100 I C -0.484 175.105 176.117 -0.880 0.000 1.017 100 I CA -1.153 59.762 61.300 -0.641 0.000 1.098 100 I CB 1.661 39.313 38.000 -0.581 0.000 1.279 100 I HN -0.276 nan 8.210 nan 0.000 0.437 101 Y N 1.953 122.262 120.300 0.016 0.000 2.731 101 Y HA 0.311 4.862 4.550 0.000 0.000 0.269 101 Y C 0.529 176.583 175.900 0.256 0.000 1.156 101 Y CA -0.473 57.765 58.100 0.230 0.000 1.191 101 Y CB 0.228 38.776 38.460 0.147 0.000 1.382 101 Y HN 0.358 nan 8.280 nan 0.000 0.477 102 K N 2.062 122.622 120.400 0.267 0.000 2.524 102 K HA -0.016 4.304 4.320 0.000 0.000 0.279 102 K C 0.774 177.532 176.600 0.263 0.000 0.993 102 K CA 0.219 56.638 56.287 0.221 0.000 1.030 102 K CB 0.650 33.235 32.500 0.141 0.000 0.891 102 K HN 0.272 nan 8.250 nan 0.000 0.488 103 I N 1.420 122.141 120.570 0.251 0.000 2.264 103 I HA -0.315 3.855 4.170 0.000 0.000 0.248 103 I C 2.285 178.526 176.117 0.207 0.000 1.111 103 I CA 1.460 62.896 61.300 0.227 0.000 1.382 103 I CB -0.332 37.747 38.000 0.132 0.000 1.060 103 I HN 0.714 nan 8.210 nan 0.000 0.418 104 H N 0.680 119.803 119.070 0.088 0.000 2.387 104 H HA -0.187 4.369 4.556 0.000 0.000 0.299 104 H C 1.765 177.119 175.328 0.043 0.000 1.090 104 H CA 1.452 57.536 56.048 0.061 0.000 1.332 104 H CB 0.263 30.055 29.762 0.049 0.000 1.386 104 H HN 0.267 nan 8.280 nan 0.000 0.516 105 D N -0.441 120.061 120.400 0.169 0.000 2.117 105 D HA -0.152 4.488 4.640 0.000 0.000 0.198 105 D C 2.009 178.293 176.300 -0.027 0.000 0.982 105 D CA 1.013 55.018 54.000 0.009 0.000 0.828 105 D CB -0.300 40.432 40.800 -0.113 0.000 0.967 105 D HN 0.570 nan 8.370 nan 0.000 0.464 106 H N 0.446 119.575 119.070 0.099 0.000 2.357 106 H HA 0.020 4.576 4.556 0.000 0.000 0.301 106 H C 2.486 177.892 175.328 0.130 0.000 1.082 106 H CA 0.559 56.698 56.048 0.151 0.000 1.342 106 H CB -0.219 29.635 29.762 0.154 0.000 1.389 106 H HN 0.152 nan 8.280 nan 0.000 0.511 107 L N 0.520 121.862 121.223 0.197 0.000 2.042 107 L HA -0.208 4.132 4.340 0.000 0.000 0.210 107 L C 2.207 179.151 176.870 0.123 0.000 1.076 107 L CA 1.263 56.162 54.840 0.099 0.000 0.749 107 L CB -0.298 41.759 42.059 -0.003 0.000 0.893 107 L HN 0.140 nan 8.230 nan 0.000 0.432 108 D N -0.064 120.425 120.400 0.150 0.000 2.144 108 D HA -0.129 4.511 4.640 0.000 0.000 0.200 108 D C 2.217 178.578 176.300 0.101 0.000 0.978 108 D CA 1.454 55.529 54.000 0.125 0.000 0.833 108 D CB -0.001 40.872 40.800 0.121 0.000 0.961 108 D HN 0.315 nan 8.370 nan 0.000 0.470 109 A N 0.326 123.197 122.820 0.085 0.000 1.930 109 A HA -0.069 4.251 4.320 0.000 0.000 0.217 109 A C 2.347 180.093 177.584 0.270 0.000 1.175 109 A CA 0.740 52.824 52.037 0.078 0.000 0.627 109 A CB -0.593 18.308 19.000 -0.165 0.000 0.815 109 A HN 0.193 nan 8.150 nan 0.000 0.443 110 L N -0.764 120.654 121.223 0.325 0.000 2.072 110 L HA -0.098 4.242 4.340 0.000 0.000 0.205 110 L C 2.411 179.450 176.870 0.283 0.000 1.079 110 L CA 0.977 56.024 54.840 0.345 0.000 0.752 110 L CB -0.417 41.765 42.059 0.205 0.000 0.906 110 L HN 0.342 nan 8.230 nan 0.000 0.436 111 I N -0.114 120.560 120.570 0.172 0.000 2.226 111 I HA -0.311 3.859 4.170 0.000 0.000 0.245 111 I C 2.660 178.873 176.117 0.160 0.000 1.100 111 I CA 1.404 62.791 61.300 0.145 0.000 1.374 111 I CB -0.246 37.818 38.000 0.106 0.000 1.057 111 I HN 0.362 nan 8.210 nan 0.000 0.413 112 E N 1.322 121.607 120.200 0.142 0.000 2.077 112 E HA -0.258 4.092 4.350 0.000 0.000 0.193 112 E C 2.345 179.017 176.600 0.120 0.000 0.989 112 E CA 1.353 57.819 56.400 0.110 0.000 0.800 112 E CB 0.063 29.813 29.700 0.083 0.000 0.746 112 E HN 0.427 nan 8.360 nan 0.000 0.452 113 R N -1.075 119.526 120.500 0.168 0.000 2.075 113 R HA -0.050 4.290 4.340 0.000 0.000 0.226 113 R C 2.284 178.632 176.300 0.080 0.000 1.114 113 R CA 1.273 57.450 56.100 0.128 0.000 0.972 113 R CB -0.289 30.109 30.300 0.163 0.000 0.869 113 R HN 0.276 nan 8.270 nan 0.000 0.437 114 Y N 0.209 120.527 120.300 0.029 0.000 2.200 114 Y HA -0.124 4.427 4.550 0.001 0.000 0.290 114 Y C 2.581 178.471 175.900 -0.016 0.000 1.137 114 Y CA 1.364 59.456 58.100 -0.014 0.000 1.163 114 Y CB -0.474 37.966 38.460 -0.032 0.000 0.988 114 Y HN 0.184 nan 8.280 nan 0.000 0.518 115 G N -0.247 108.647 108.800 0.157 0.000 2.446 115 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 115 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 115 G C 1.405 176.325 174.900 0.033 0.000 1.168 115 G CA 1.190 46.339 45.100 0.082 0.000 0.771 115 G HN 0.401 nan 8.290 nan 0.000 0.551 116 E N -0.229 119.987 120.200 0.027 0.000 2.058 116 E HA -0.103 4.247 4.350 0.000 0.000 0.194 116 E C 2.735 179.316 176.600 -0.033 0.000 0.997 116 E CA 1.155 57.554 56.400 -0.003 0.000 0.801 116 E CB -0.146 29.556 29.700 0.004 0.000 0.746 116 E HN 0.313 nan 8.360 nan 0.000 0.450 117 V N 1.136 121.015 119.914 -0.060 0.000 2.453 117 V HA -0.213 3.908 4.120 0.000 0.000 0.247 117 V C 2.270 178.314 176.094 -0.083 0.000 1.048 117 V CA 1.607 63.851 62.300 -0.094 0.000 1.049 117 V CB -0.609 31.114 31.823 -0.168 0.000 0.672 117 V HN 0.311 nan 8.190 nan 0.000 0.457 118 A N 0.545 123.328 122.820 -0.063 0.000 1.940 118 A HA -0.228 4.092 4.320 0.000 0.000 0.219 118 A C 2.036 179.589 177.584 -0.052 0.000 1.176 118 A CA 2.119 54.126 52.037 -0.050 0.000 0.631 118 A CB -0.571 18.421 19.000 -0.013 0.000 0.814 118 A HN 0.588 nan 8.150 nan 0.000 0.446 119 N N -0.957 117.718 118.700 -0.042 0.000 2.354 119 N HA -0.049 4.691 4.740 0.000 0.000 0.179 119 N C 1.675 177.141 175.510 -0.073 0.000 1.021 119 N CA 1.282 54.304 53.050 -0.048 0.000 0.887 119 N CB -0.415 38.054 38.487 -0.029 0.000 0.974 119 N HN 0.682 nan 8.380 nan 0.000 0.437 120 M N 0.311 119.863 119.600 -0.080 0.000 2.086 120 M HA -0.111 4.369 4.480 0.000 0.000 0.261 120 M C 1.269 177.465 176.300 -0.174 0.000 1.067 120 M CA 1.399 56.633 55.300 -0.110 0.000 1.116 120 M CB 0.083 32.628 32.600 -0.091 0.000 1.348 120 M HN -0.078 nan 8.290 nan 0.000 0.407 121 I N 0.174 120.656 120.570 -0.147 0.000 2.315 121 I HA -0.234 3.936 4.170 0.000 0.000 0.248 121 I C 2.508 178.513 176.117 -0.186 0.000 1.117 121 I CA 1.313 62.504 61.300 -0.182 0.000 1.404 121 I CB -1.478 36.486 38.000 -0.061 0.000 1.071 121 I HN 0.471 nan 8.210 nan 0.000 0.419 122 R N 1.333 121.760 120.500 -0.121 0.000 2.083 122 R HA -0.228 4.113 4.340 0.000 0.000 0.237 122 R C 2.352 178.577 176.300 -0.125 0.000 1.137 122 R CA 1.855 57.897 56.100 -0.097 0.000 0.951 122 R CB -0.152 30.107 30.300 -0.068 0.000 0.851 122 R HN 0.237 nan 8.270 nan 0.000 0.434 123 K N -0.223 120.091 120.400 -0.143 0.000 2.097 123 K HA -0.097 4.224 4.320 0.000 0.000 0.206 123 K C 1.842 178.308 176.600 -0.223 0.000 1.049 123 K CA 1.300 57.498 56.287 -0.149 0.000 0.933 123 K CB -0.105 32.319 32.500 -0.127 0.000 0.717 123 K HN 0.252 nan 8.250 nan 0.000 0.442 124 A N 1.361 123.948 122.820 -0.389 0.000 1.972 124 A HA -0.111 4.209 4.320 0.000 0.000 0.219 124 A C 1.999 179.292 177.584 -0.485 0.000 1.169 124 A CA 1.245 52.878 52.037 -0.674 0.000 0.635 124 A CB -0.485 17.591 19.000 -1.540 0.000 0.810 124 A HN 0.341 nan 8.150 nan 0.000 0.446 125 I N -0.027 120.380 120.570 -0.271 0.000 2.127 125 I HA -0.257 3.913 4.170 0.000 0.000 0.241 125 I C 1.834 177.931 176.117 -0.033 0.000 1.075 125 I CA 1.672 62.949 61.300 -0.040 0.000 1.334 125 I CB -0.474 37.524 38.000 -0.004 0.000 1.040 125 I HN 0.211 nan 8.210 nan 0.000 0.405 126 D N 0.621 120.982 120.400 -0.066 0.000 2.144 126 D HA -0.149 4.491 4.640 0.000 0.000 0.200 126 D C 1.784 178.058 176.300 -0.042 0.000 0.978 126 D CA 1.066 55.041 54.000 -0.043 0.000 0.833 126 D CB -0.373 40.397 40.800 -0.049 0.000 0.961 126 D HN 0.293 nan 8.370 nan 0.000 0.470 127 D N -0.145 120.211 120.400 -0.073 0.000 2.178 127 D HA -0.036 4.604 4.640 0.000 0.000 0.202 127 D C 1.998 178.288 176.300 -0.017 0.000 0.974 127 D CA 0.628 54.595 54.000 -0.054 0.000 0.841 127 D CB -0.120 40.630 40.800 -0.082 0.000 0.953 127 D HN 0.013 nan 8.370 nan 0.000 0.478 128 S N 0.425 116.128 115.700 0.005 0.000 2.368 128 S HA -0.157 4.313 4.470 0.000 0.000 0.224 128 S C 1.589 176.221 174.600 0.053 0.000 1.029 128 S CA 1.090 59.336 58.200 0.075 0.000 0.988 128 S CB -0.141 63.179 63.200 0.199 0.000 0.838 128 S HN 0.239 nan 8.310 nan 0.000 0.462 129 D N 1.159 121.581 120.400 0.038 0.000 2.144 129 D HA -0.125 4.515 4.640 0.000 0.000 0.200 129 D C 1.969 178.277 176.300 0.014 0.000 0.978 129 D CA 1.045 55.061 54.000 0.026 0.000 0.833 129 D CB -0.102 40.709 40.800 0.018 0.000 0.961 129 D HN 0.462 nan 8.370 nan 0.000 0.470 130 E N -0.569 119.635 120.200 0.006 0.000 2.150 130 E HA -0.141 4.209 4.350 0.000 0.000 0.193 130 E C 1.626 178.230 176.600 0.006 0.000 0.985 130 E CA 0.864 57.265 56.400 0.001 0.000 0.814 130 E CB -0.111 29.585 29.700 -0.007 0.000 0.752 130 E HN 0.313 nan 8.360 nan 0.000 0.466 131 A N 0.102 122.929 122.820 0.012 0.000 2.235 131 A HA 0.191 4.511 4.320 0.000 0.000 0.208 131 A C 1.562 179.156 177.584 0.017 0.000 1.172 131 A CA 0.925 52.971 52.037 0.015 0.000 0.786 131 A CB -0.359 18.655 19.000 0.023 0.000 0.804 131 A HN 0.436 nan 8.150 nan 0.000 0.479 132 G N -0.612 108.198 108.800 0.017 0.000 2.149 132 G HA2 -0.188 3.773 3.960 0.000 0.000 0.235 132 G HA3 -0.188 3.773 3.960 0.000 0.000 0.235 132 G C -0.238 174.673 174.900 0.019 0.000 1.018 132 G CA 0.309 45.418 45.100 0.015 0.000 0.728 132 G HN 0.539 nan 8.290 nan 0.000 0.508 133 D N -0.034 120.383 120.400 0.028 0.000 2.441 133 D HA 0.452 5.092 4.640 0.000 0.000 0.287 133 D C -0.634 175.687 176.300 0.035 0.000 1.198 133 D CA -1.962 52.057 54.000 0.030 0.000 0.894 133 D CB 1.120 41.943 40.800 0.038 0.000 1.070 133 D HN 0.136 nan 8.370 nan 0.000 0.499 134 P HA -0.080 nan 4.420 nan 0.000 0.220 134 P C 1.296 178.608 177.300 0.021 0.000 1.148 134 P CA 0.819 63.934 63.100 0.025 0.000 0.803 134 P CB 0.360 32.070 31.700 0.016 0.000 0.782 135 T N -0.703 113.858 114.554 0.011 0.000 2.737 135 T HA -0.095 4.255 4.350 0.000 0.000 0.265 135 T C 1.822 176.513 174.700 -0.016 0.000 1.038 135 T CA 2.027 64.124 62.100 -0.004 0.000 1.144 135 T CB -1.114 67.749 68.868 -0.009 0.000 0.866 135 T HN 0.177 nan 8.240 nan 0.000 0.434 136 T N 1.915 116.464 114.554 -0.008 0.000 2.821 136 T HA 0.034 4.384 4.350 0.000 0.000 0.267 136 T C 2.363 177.083 174.700 0.033 0.000 1.046 136 T CA 1.050 63.129 62.100 -0.036 0.000 1.139 136 T CB -0.472 68.408 68.868 0.020 0.000 0.871 136 T HN 0.405 nan 8.240 nan 0.000 0.454 137 A N 1.324 124.210 122.820 0.110 0.000 1.972 137 A HA -0.136 4.184 4.320 0.000 0.000 0.219 137 A C 2.034 179.685 177.584 0.112 0.000 1.169 137 A CA 1.978 54.117 52.037 0.171 0.000 0.635 137 A CB -0.682 18.379 19.000 0.102 0.000 0.810 137 A HN 0.524 nan 8.150 nan 0.000 0.446 138 D N -0.324 120.103 120.400 0.044 0.000 2.144 138 D HA -0.086 4.554 4.640 0.000 0.000 0.200 138 D C 1.703 178.002 176.300 -0.000 0.000 0.978 138 D CA 1.100 55.113 54.000 0.021 0.000 0.833 138 D CB -0.185 40.618 40.800 0.006 0.000 0.961 138 D HN 0.477 nan 8.370 nan 0.000 0.470 139 I N -0.449 120.083 120.570 -0.064 0.000 2.163 139 I HA -0.272 3.898 4.170 0.000 0.000 0.243 139 I C 1.792 177.833 176.117 -0.127 0.000 1.085 139 I CA 0.996 62.213 61.300 -0.138 0.000 1.347 139 I CB -0.306 37.524 38.000 -0.283 0.000 1.044 139 I HN 0.074 nan 8.210 nan 0.000 0.408 140 F N 0.285 120.220 119.950 -0.026 0.000 2.234 140 F HA -0.179 4.349 4.527 0.000 0.000 0.299 140 F C 2.623 178.374 175.800 -0.081 0.000 1.087 140 F CA 1.187 59.152 58.000 -0.059 0.000 1.340 140 F CB -0.539 38.433 39.000 -0.047 0.000 1.031 140 F HN 0.001 nan 8.300 nan 0.000 0.500 141 T N -0.255 114.370 114.554 0.118 0.000 2.777 141 T HA -0.150 4.201 4.350 0.000 0.000 0.266 141 T C 2.276 176.975 174.700 -0.002 0.000 1.040 141 T CA 1.125 63.251 62.100 0.043 0.000 1.141 141 T CB -0.478 68.412 68.868 0.036 0.000 0.868 141 T HN 0.304 nan 8.240 nan 0.000 0.444 142 A N 1.551 124.371 122.820 0.001 0.000 1.902 142 A HA 0.133 4.453 4.320 0.000 0.000 0.217 142 A C 2.642 180.137 177.584 -0.149 0.000 1.181 142 A CA 1.846 53.888 52.037 0.008 0.000 0.623 142 A CB -1.111 17.948 19.000 0.098 0.000 0.818 142 A HN 0.501 nan 8.150 nan 0.000 0.443 143 A N -0.793 121.815 122.820 -0.352 0.000 1.902 143 A HA -0.101 4.219 4.320 0.000 0.000 0.217 143 A C 2.486 179.841 177.584 -0.382 0.000 1.181 143 A CA 2.169 53.708 52.037 -0.831 0.000 0.623 143 A CB -0.975 17.729 19.000 -0.494 0.000 0.818 143 A HN 0.617 nan 8.150 nan 0.000 0.443 144 S N -0.618 114.986 115.700 -0.160 0.000 2.382 144 S HA -0.205 4.266 4.470 0.000 0.000 0.228 144 S C 2.177 176.723 174.600 -0.091 0.000 1.027 144 S CA 1.509 59.650 58.200 -0.098 0.000 0.991 144 S CB -0.370 62.802 63.200 -0.045 0.000 0.823 144 S HN 0.609 nan 8.310 nan 0.000 0.469 145 R N 0.488 120.939 120.500 -0.080 0.000 2.083 145 R HA -0.073 4.267 4.340 0.000 0.000 0.237 145 R C 1.932 178.197 176.300 -0.060 0.000 1.137 145 R CA 1.805 57.875 56.100 -0.050 0.000 0.951 145 R CB -0.387 29.900 30.300 -0.022 0.000 0.851 145 R HN 0.455 nan 8.270 nan 0.000 0.434 146 D N 0.394 120.747 120.400 -0.079 0.000 2.149 146 D HA -0.080 4.561 4.640 0.000 0.000 0.201 146 D C 1.969 178.198 176.300 -0.118 0.000 0.972 146 D CA 0.850 54.815 54.000 -0.060 0.000 0.835 146 D CB -0.028 40.812 40.800 0.066 0.000 0.966 146 D HN 0.157 nan 8.370 nan 0.000 0.476 147 L N 0.726 121.871 121.223 -0.130 0.000 2.056 147 L HA -0.161 4.179 4.340 0.000 0.000 0.207 147 L C 1.890 178.723 176.870 -0.061 0.000 1.078 147 L CA 1.026 55.806 54.840 -0.099 0.000 0.749 147 L CB -0.113 41.882 42.059 -0.107 0.000 0.901 147 L HN -0.121 nan 8.230 nan 0.000 0.433 148 D N -0.303 120.067 120.400 -0.050 0.000 2.144 148 D HA -0.182 4.458 4.640 0.000 0.000 0.200 148 D C 2.098 178.413 176.300 0.026 0.000 0.978 148 D CA 0.972 54.969 54.000 -0.006 0.000 0.833 148 D CB 0.051 40.843 40.800 -0.014 0.000 0.961 148 D HN 0.177 nan 8.370 nan 0.000 0.470 149 K N 0.313 120.696 120.400 -0.027 0.000 2.057 149 K HA -0.040 4.280 4.320 0.000 0.000 0.206 149 K C 1.988 178.426 176.600 -0.271 0.000 1.050 149 K CA 1.049 57.314 56.287 -0.036 0.000 0.935 149 K CB 0.134 32.551 32.500 -0.138 0.000 0.715 149 K HN -0.101 nan 8.250 nan 0.000 0.439 150 S N 1.218 116.698 115.700 -0.366 0.000 2.383 150 S HA -0.123 4.347 4.470 0.000 0.000 0.227 150 S C 1.693 176.086 174.600 -0.344 0.000 1.026 150 S CA 0.993 58.793 58.200 -0.667 0.000 0.981 150 S CB -0.260 62.267 63.200 -1.122 0.000 0.818 150 S HN 0.287 nan 8.310 nan 0.000 0.472 151 L N 1.080 122.236 121.223 -0.110 0.000 2.046 151 L HA -0.059 4.281 4.340 0.000 0.000 0.208 151 L C 1.987 178.941 176.870 0.139 0.000 1.077 151 L CA 1.720 56.576 54.840 0.027 0.000 0.747 151 L CB -0.850 41.265 42.059 0.093 0.000 0.896 151 L HN 0.546 nan 8.230 nan 0.000 0.432 152 W N 0.099 121.408 121.300 0.015 0.000 2.355 152 W HA -0.240 4.420 4.660 0.000 0.000 0.309 152 W C 2.235 178.910 176.519 0.259 0.000 1.206 152 W CA 1.744 59.149 57.345 0.100 0.000 1.284 152 W CB -1.028 28.474 29.460 0.070 0.000 1.145 152 W HN 0.206 nan 8.180 nan 0.000 0.502 153 F N 0.274 120.019 119.950 -0.340 0.000 2.126 153 F HA -0.303 4.224 4.527 0.000 0.000 0.299 153 F C 2.395 178.178 175.800 -0.027 0.000 1.096 153 F CA 1.290 59.051 58.000 -0.399 0.000 1.255 153 F CB -0.657 38.288 39.000 -0.093 0.000 0.997 153 F HN -0.119 nan 8.300 nan 0.000 0.479 154 L N -0.061 121.297 121.223 0.225 0.000 1.994 154 L HA -0.222 4.118 4.340 0.000 0.000 0.208 154 L C 2.235 179.197 176.870 0.153 0.000 1.071 154 L CA 1.492 56.420 54.840 0.147 0.000 0.745 154 L CB -0.686 41.376 42.059 0.006 0.000 0.892 154 L HN 0.110 nan 8.230 nan 0.000 0.431 155 E N 0.102 120.384 120.200 0.138 0.000 2.204 155 E HA -0.187 4.163 4.350 0.000 0.000 0.195 155 E C 2.182 178.860 176.600 0.130 0.000 0.990 155 E CA 0.961 57.444 56.400 0.138 0.000 0.821 155 E CB -0.139 29.663 29.700 0.170 0.000 0.750 155 E HN 0.491 nan 8.360 nan 0.000 0.477 156 A N 0.835 123.717 122.820 0.104 0.000 2.121 156 A HA -0.154 4.166 4.320 0.000 0.000 0.218 156 A C 1.578 179.104 177.584 -0.095 0.000 1.154 156 A CA 0.882 52.931 52.037 0.021 0.000 0.679 156 A CB -0.499 18.431 19.000 -0.116 0.000 0.795 156 A HN 0.293 nan 8.150 nan 0.000 0.458 157 H N -0.912 118.110 119.070 -0.080 0.000 2.502 157 H HA -0.009 4.547 4.556 0.001 0.000 0.283 157 H C 1.884 177.143 175.328 -0.115 0.000 1.015 157 H CA 1.805 57.789 56.048 -0.107 0.000 1.298 157 H CB 0.283 29.968 29.762 -0.128 0.000 1.411 157 H HN 0.530 nan 8.280 nan 0.000 0.556 158 V N -2.388 117.536 119.914 0.015 0.000 3.645 158 V HA 0.087 4.207 4.120 0.000 0.000 0.275 158 V C 1.628 177.738 176.094 0.028 0.000 1.356 158 V CA 0.135 62.407 62.300 -0.046 0.000 1.051 158 V CB 0.504 32.276 31.823 -0.086 0.000 0.828 158 V HN 0.056 nan 8.190 nan 0.000 0.441 159 Q N 0.950 120.779 119.800 0.048 0.000 2.291 159 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 159 Q C 0.312 176.341 176.000 0.049 0.000 0.970 159 Q CA 1.151 56.991 55.803 0.061 0.000 0.876 159 Q CB 0.190 28.977 28.738 0.082 0.000 0.935 159 Q HN 0.677 nan 8.270 nan 0.000 0.455 160 E N -0.720 119.500 120.200 0.033 0.000 2.369 160 E HA 0.228 4.578 4.350 0.000 0.000 0.270 160 E C -0.489 176.126 176.600 0.025 0.000 0.909 160 E CA -0.391 56.027 56.400 0.029 0.000 0.775 160 E CB 1.520 31.232 29.700 0.020 0.000 1.270 160 E HN -0.044 nan 8.360 nan 0.000 0.445 161 K N 0.037 120.458 120.400 0.035 0.000 2.373 161 K HA 0.173 4.493 4.320 0.000 0.000 0.202 161 K C 0.405 177.023 176.600 0.029 0.000 1.025 161 K CA 0.057 56.369 56.287 0.043 0.000 1.115 161 K CB 0.585 33.123 32.500 0.064 0.000 0.858 161 K HN 0.482 nan 8.250 nan 0.000 0.525 162 S N 0.000 115.710 115.700 0.017 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.206 58.200 0.010 0.000 1.107 162 S CB 0.000 63.209 63.200 0.014 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517