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 2dxb_1_F DATA FIRST_RESID 24 DATA SEQUENCE VSDFEILEMA VRELAIEKGL FSAEDHRVWK DYVHTLGPLP AARLVAKAWL DATA SEQUENCE DPEYKKLCIE DGVEASKAVG VNWVTSPPTQ FGTPSDYCNL RVLADSPTLK DATA SEQUENCE HVVVCTLXSX YPRPILGQSP EWYRSPNYRR RLVRWPRQVL AEFGLQLPSE DATA SEQUENCE VQIRVADSNQ KTRYIVMPVR PEGTDGWTED QLAEIVTRDC LIGVAVPKPG DATA SEQUENCE ITVNAKRPVL KANRPV 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.110 176.094 0.026 0.000 1.182 24 V CA 0.000 62.317 62.300 0.029 0.000 1.235 24 V CB 0.000 31.837 31.823 0.023 0.000 1.184 25 S N 0.796 116.525 115.700 0.048 0.000 2.730 25 S HA 0.505 4.975 4.470 0.000 0.000 0.284 25 S C 0.494 175.077 174.600 -0.028 0.000 1.153 25 S CA 0.065 58.285 58.200 0.033 0.000 0.995 25 S CB 1.531 64.812 63.200 0.135 0.000 1.058 25 S HN 0.856 nan 8.310 nan 0.000 0.552 26 D N 0.109 120.412 120.400 -0.162 0.000 2.178 26 D HA -0.054 4.586 4.640 0.000 0.000 0.201 26 D C 1.391 177.551 176.300 -0.232 0.000 0.980 26 D CA 1.217 55.068 54.000 -0.248 0.000 0.842 26 D CB -0.253 40.309 40.800 -0.397 0.000 0.948 26 D HN 0.545 nan 8.370 nan 0.000 0.472 27 F N 1.687 121.644 119.950 0.012 0.000 2.146 27 F HA -0.057 4.470 4.527 0.000 0.000 0.298 27 F C 2.464 178.273 175.800 0.016 0.000 1.096 27 F CA 0.771 58.779 58.000 0.015 0.000 1.275 27 F CB -0.587 38.422 39.000 0.016 0.000 1.008 27 F HN -0.068 nan 8.300 nan 0.000 0.480 28 E N 0.002 120.315 120.200 0.188 0.000 2.106 28 E HA -0.173 4.177 4.350 0.000 0.000 0.192 28 E C 2.250 178.890 176.600 0.067 0.000 0.984 28 E CA 0.942 57.410 56.400 0.113 0.000 0.806 28 E CB -0.128 29.625 29.700 0.088 0.000 0.750 28 E HN 0.259 nan 8.360 nan 0.000 0.458 29 I N 0.833 121.426 120.570 0.038 0.000 2.202 29 I HA -0.203 3.967 4.170 0.000 0.000 0.242 29 I C 2.427 178.555 176.117 0.018 0.000 1.091 29 I CA 0.888 62.196 61.300 0.013 0.000 1.368 29 I CB -0.897 37.094 38.000 -0.014 0.000 1.058 29 I HN 0.187 nan 8.210 nan 0.000 0.410 30 L N 1.035 122.273 121.223 0.025 0.000 2.093 30 L HA -0.158 4.182 4.340 0.000 0.000 0.208 30 L C 2.515 179.420 176.870 0.057 0.000 1.085 30 L CA 1.814 56.676 54.840 0.036 0.000 0.755 30 L CB -0.860 41.227 42.059 0.046 0.000 0.904 30 L HN 0.211 nan 8.230 nan 0.000 0.435 31 E N -0.476 119.773 120.200 0.083 0.000 2.058 31 E HA -0.239 4.111 4.350 0.000 0.000 0.194 31 E C 2.058 178.687 176.600 0.048 0.000 0.997 31 E CA 1.560 58.009 56.400 0.080 0.000 0.801 31 E CB -0.121 29.636 29.700 0.095 0.000 0.746 31 E HN 0.415 nan 8.360 nan 0.000 0.450 32 M N 0.198 119.818 119.600 0.034 0.000 2.117 32 M HA -0.127 4.353 4.480 0.000 0.000 0.262 32 M C 2.400 178.699 176.300 -0.002 0.000 1.065 32 M CA 1.395 56.702 55.300 0.010 0.000 1.114 32 M CB -1.191 31.415 32.600 0.009 0.000 1.361 32 M HN 0.135 nan 8.290 nan 0.000 0.408 33 A N -0.121 122.701 122.820 0.004 0.000 1.877 33 A HA -0.096 4.224 4.320 0.000 0.000 0.216 33 A C 2.413 179.992 177.584 -0.008 0.000 1.186 33 A CA 1.845 53.879 52.037 -0.005 0.000 0.620 33 A CB -0.999 18.000 19.000 -0.001 0.000 0.822 33 A HN 0.292 nan 8.150 nan 0.000 0.443 34 V N 0.009 119.930 119.914 0.011 0.000 2.295 34 V HA -0.263 3.857 4.120 0.000 0.000 0.246 34 V C 2.680 178.776 176.094 0.003 0.000 1.049 34 V CA 2.394 64.705 62.300 0.019 0.000 1.024 34 V CB -0.815 31.041 31.823 0.054 0.000 0.648 34 V HN 0.692 nan 8.190 nan 0.000 0.447 35 R N 0.026 120.533 120.500 0.013 0.000 2.073 35 R HA -0.199 4.142 4.340 0.000 0.000 0.234 35 R C 2.297 178.525 176.300 -0.120 0.000 1.134 35 R CA 2.042 58.134 56.100 -0.013 0.000 0.952 35 R CB -0.260 30.008 30.300 -0.053 0.000 0.850 35 R HN 0.608 nan 8.270 nan 0.000 0.433 36 E N 0.024 120.172 120.200 -0.088 0.000 2.077 36 E HA -0.202 4.148 4.350 0.000 0.000 0.193 36 E C 1.925 178.452 176.600 -0.121 0.000 0.989 36 E CA 1.031 57.372 56.400 -0.098 0.000 0.800 36 E CB -0.024 29.640 29.700 -0.060 0.000 0.746 36 E HN 0.183 nan 8.360 nan 0.000 0.452 37 L N 0.753 121.916 121.223 -0.100 0.000 2.017 37 L HA -0.158 4.182 4.340 0.000 0.000 0.208 37 L C 2.329 179.103 176.870 -0.160 0.000 1.073 37 L CA 1.931 56.712 54.840 -0.099 0.000 0.745 37 L CB -1.171 40.851 42.059 -0.062 0.000 0.894 37 L HN 0.054 nan 8.230 nan 0.000 0.432 38 A N -0.664 122.018 122.820 -0.229 0.000 1.908 38 A HA -0.197 4.123 4.320 0.000 0.000 0.218 38 A C 2.317 179.572 177.584 -0.549 0.000 1.181 38 A CA 1.924 53.722 52.037 -0.398 0.000 0.627 38 A CB -0.685 17.980 19.000 -0.558 0.000 0.818 38 A HN 0.421 nan 8.150 nan 0.000 0.445 39 I N -0.766 119.478 120.570 -0.543 0.000 2.252 39 I HA -0.222 3.949 4.170 0.000 0.000 0.245 39 I C 2.449 178.435 176.117 -0.219 0.000 1.102 39 I CA 1.447 62.503 61.300 -0.407 0.000 1.385 39 I CB -0.449 37.385 38.000 -0.277 0.000 1.064 39 I HN 0.406 nan 8.210 nan 0.000 0.414 40 E N 0.777 120.876 120.200 -0.169 0.000 2.110 40 E HA -0.187 4.163 4.350 0.000 0.000 0.193 40 E C 1.686 178.228 176.600 -0.096 0.000 0.988 40 E CA 0.862 57.198 56.400 -0.107 0.000 0.804 40 E CB 0.111 29.760 29.700 -0.084 0.000 0.745 40 E HN 0.242 nan 8.360 nan 0.000 0.458 41 K N -0.510 119.820 120.400 -0.116 0.000 2.487 41 K HA 0.060 4.380 4.320 0.000 0.000 0.192 41 K C 0.959 177.509 176.600 -0.085 0.000 1.027 41 K CA 0.700 56.935 56.287 -0.087 0.000 1.054 41 K CB 0.628 33.080 32.500 -0.080 0.000 0.824 41 K HN 0.268 nan 8.250 nan 0.000 0.510 42 G N 1.893 110.625 108.800 -0.114 0.000 2.176 42 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 42 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 42 G C 0.804 175.663 174.900 -0.069 0.000 1.024 42 G CA 0.453 45.503 45.100 -0.084 0.000 0.755 42 G HN 0.308 nan 8.290 nan 0.000 0.507 43 L N -1.682 119.466 121.223 -0.126 0.000 2.056 43 L HA 0.264 4.604 4.340 0.000 0.000 0.207 43 L C 1.460 178.380 176.870 0.084 0.000 1.078 43 L CA 1.644 56.461 54.840 -0.038 0.000 0.749 43 L CB -0.355 41.671 42.059 -0.055 0.000 0.901 43 L HN 0.602 nan 8.230 nan 0.000 0.433 44 F N -2.471 117.489 119.950 0.017 0.000 2.645 44 F HA 0.590 5.117 4.527 0.000 0.000 0.310 44 F C -0.190 175.630 175.800 0.033 0.000 1.102 44 F CA -1.634 56.384 58.000 0.030 0.000 0.952 44 F CB 0.733 39.754 39.000 0.034 0.000 1.326 44 F HN -0.172 nan 8.300 nan 0.000 0.456 45 S N 0.971 116.877 115.700 0.344 0.000 2.693 45 S HA 0.699 5.169 4.470 0.000 0.000 0.276 45 S C 0.920 175.710 174.600 0.318 0.000 1.192 45 S CA -0.259 58.067 58.200 0.210 0.000 0.994 45 S CB 1.347 64.632 63.200 0.141 0.000 1.012 45 S HN 1.384 nan 8.310 nan 0.000 0.550 46 A N 0.428 123.355 122.820 0.179 0.000 1.972 46 A HA -0.051 4.269 4.320 0.000 0.000 0.219 46 A C 2.054 179.760 177.584 0.204 0.000 1.169 46 A CA 1.856 54.005 52.037 0.186 0.000 0.635 46 A CB -1.201 17.854 19.000 0.092 0.000 0.810 46 A HN 0.968 nan 8.150 nan 0.000 0.446 47 E N 0.676 120.970 120.200 0.156 0.000 2.051 47 E HA -0.188 4.162 4.350 0.000 0.000 0.192 47 E C 1.412 178.101 176.600 0.149 0.000 0.991 47 E CA 1.649 58.124 56.400 0.125 0.000 0.799 47 E CB -0.227 29.526 29.700 0.089 0.000 0.748 47 E HN 0.542 nan 8.360 nan 0.000 0.449 48 D N -0.743 119.769 120.400 0.185 0.000 2.116 48 D HA -0.210 4.431 4.640 0.000 0.000 0.193 48 D C 1.868 178.262 176.300 0.157 0.000 0.998 48 D CA 1.623 55.723 54.000 0.167 0.000 0.836 48 D CB -0.595 40.316 40.800 0.185 0.000 0.951 48 D HN 0.365 nan 8.370 nan 0.000 0.449 49 H N 0.904 120.029 119.070 0.092 0.000 2.319 49 H HA 0.006 4.562 4.556 0.000 0.000 0.299 49 H C 2.161 177.550 175.328 0.102 0.000 1.092 49 H CA 1.726 57.802 56.048 0.047 0.000 1.302 49 H CB 0.195 30.036 29.762 0.132 0.000 1.373 49 H HN -0.019 nan 8.280 nan 0.000 0.497 50 R N -0.589 120.029 120.500 0.196 0.000 2.081 50 R HA -0.100 4.240 4.340 0.000 0.000 0.235 50 R C 2.436 178.766 176.300 0.050 0.000 1.131 50 R CA 1.365 57.529 56.100 0.107 0.000 0.960 50 R CB -0.437 29.922 30.300 0.098 0.000 0.856 50 R HN 0.208 nan 8.270 nan 0.000 0.436 51 V N 0.312 120.264 119.914 0.063 0.000 2.343 51 V HA -0.265 3.856 4.120 0.000 0.000 0.247 51 V C 1.996 178.086 176.094 -0.006 0.000 1.051 51 V CA 1.481 63.794 62.300 0.021 0.000 1.036 51 V CB -0.518 31.320 31.823 0.026 0.000 0.654 51 V HN 0.535 nan 8.190 nan 0.000 0.451 52 W N 0.983 122.224 121.300 -0.098 0.000 2.381 52 W HA -0.124 4.537 4.660 0.000 0.000 0.301 52 W C 2.397 178.872 176.519 -0.074 0.000 1.205 52 W CA 1.677 58.964 57.345 -0.096 0.000 1.285 52 W CB -0.144 29.189 29.460 -0.211 0.000 1.133 52 W HN 0.252 nan 8.180 nan 0.000 0.521 53 K N -0.085 120.333 120.400 0.029 0.000 2.097 53 K HA -0.185 4.135 4.320 0.000 0.000 0.206 53 K C 1.474 178.051 176.600 -0.038 0.000 1.049 53 K CA 1.751 58.029 56.287 -0.015 0.000 0.933 53 K CB -0.344 32.133 32.500 -0.037 0.000 0.717 53 K HN -0.052 nan 8.250 nan 0.000 0.442 54 D N 0.038 120.413 120.400 -0.042 0.000 2.117 54 D HA -0.184 4.456 4.640 0.000 0.000 0.197 54 D C 1.766 178.037 176.300 -0.048 0.000 0.987 54 D CA 1.061 55.041 54.000 -0.034 0.000 0.829 54 D CB -0.272 40.509 40.800 -0.032 0.000 0.961 54 D HN 0.175 nan 8.370 nan 0.000 0.460 55 Y N 1.909 122.044 120.300 -0.275 0.000 2.145 55 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 55 Y C 2.226 177.927 175.900 -0.333 0.000 1.145 55 Y CA 0.983 58.847 58.100 -0.392 0.000 1.148 55 Y CB -0.582 37.445 38.460 -0.721 0.000 0.981 55 Y HN -0.220 nan 8.280 nan 0.000 0.507 56 V N 0.238 119.858 119.914 -0.491 0.000 2.392 56 V HA -0.345 3.775 4.120 0.000 0.000 0.249 56 V C 2.256 178.174 176.094 -0.293 0.000 1.059 56 V CA 2.436 64.484 62.300 -0.421 0.000 1.051 56 V CB -1.004 30.738 31.823 -0.136 0.000 0.658 56 V HN 0.555 nan 8.190 nan 0.000 0.455 57 H N 0.912 119.829 119.070 -0.254 0.000 2.456 57 H HA -0.131 4.425 4.556 0.000 0.000 0.296 57 H C 2.285 177.492 175.328 -0.202 0.000 1.079 57 H CA 1.899 57.838 56.048 -0.182 0.000 1.322 57 H CB -0.055 29.633 29.762 -0.124 0.000 1.388 57 H HN 0.603 nan 8.280 nan 0.000 0.538 58 T N -1.928 112.459 114.554 -0.279 0.000 3.100 58 T HA 0.121 4.471 4.350 0.000 0.000 0.253 58 T C 0.782 175.277 174.700 -0.343 0.000 1.118 58 T CA -0.174 61.752 62.100 -0.290 0.000 1.058 58 T CB -0.214 68.527 68.868 -0.211 0.000 0.953 58 T HN 0.101 nan 8.240 nan 0.000 0.515 59 L N 1.397 122.367 121.223 -0.422 0.000 2.417 59 L HA 0.669 5.009 4.340 0.000 0.000 0.268 59 L C 0.937 177.653 176.870 -0.257 0.000 1.158 59 L CA -0.193 54.423 54.840 -0.373 0.000 0.819 59 L CB 0.804 42.598 42.059 -0.442 0.000 1.112 59 L HN 0.476 nan 8.230 nan 0.000 0.458 60 G N 1.530 110.213 108.800 -0.195 0.000 2.441 60 G HA2 0.327 4.287 3.960 0.000 0.000 0.294 60 G HA3 0.327 4.287 3.960 0.000 0.000 0.294 60 G C -2.792 172.048 174.900 -0.099 0.000 1.393 60 G CA -0.413 44.605 45.100 -0.136 0.000 0.796 60 G HN 0.309 nan 8.290 nan 0.000 0.494 61 P HA 0.106 nan 4.420 nan 0.000 0.241 61 P C 1.954 179.222 177.300 -0.052 0.000 1.191 61 P CA -0.063 63.005 63.100 -0.052 0.000 0.771 61 P CB 0.334 32.019 31.700 -0.025 0.000 0.929 62 L N 1.476 122.664 121.223 -0.057 0.000 1.990 62 L HA -0.049 4.291 4.340 0.000 0.000 0.213 62 L C -0.812 176.030 176.870 -0.047 0.000 1.072 62 L CA 2.783 57.593 54.840 -0.049 0.000 0.755 62 L CB -2.285 39.741 42.059 -0.054 0.000 0.889 62 L HN -0.010 nan 8.230 nan 0.000 0.432 63 P HA -0.162 nan 4.420 nan 0.000 0.215 63 P C 1.566 178.855 177.300 -0.019 0.000 1.153 63 P CA 2.135 65.215 63.100 -0.032 0.000 0.853 63 P CB -0.231 31.447 31.700 -0.038 0.000 0.788 64 A N -0.156 122.646 122.820 -0.029 0.000 1.898 64 A HA -0.085 4.235 4.320 0.000 0.000 0.216 64 A C 2.312 179.856 177.584 -0.065 0.000 1.181 64 A CA 1.982 53.999 52.037 -0.033 0.000 0.620 64 A CB -1.582 17.389 19.000 -0.048 0.000 0.819 64 A HN 0.188 nan 8.150 nan 0.000 0.442 65 A N -0.213 122.568 122.820 -0.066 0.000 1.902 65 A HA -0.153 4.167 4.320 0.000 0.000 0.217 65 A C 2.234 179.755 177.584 -0.105 0.000 1.181 65 A CA 1.541 53.525 52.037 -0.089 0.000 0.623 65 A CB -0.432 18.540 19.000 -0.047 0.000 0.818 65 A HN 0.538 nan 8.150 nan 0.000 0.443 66 R N -0.955 119.508 120.500 -0.061 0.000 2.115 66 R HA 0.002 4.342 4.340 0.000 0.000 0.230 66 R C 2.174 178.451 176.300 -0.038 0.000 1.111 66 R CA 1.221 57.292 56.100 -0.048 0.000 0.976 66 R CB -0.440 29.841 30.300 -0.031 0.000 0.870 66 R HN 0.620 nan 8.270 nan 0.000 0.445 67 L N 0.508 121.724 121.223 -0.011 0.000 2.056 67 L HA -0.154 4.186 4.340 0.000 0.000 0.207 67 L C 1.995 178.861 176.870 -0.007 0.000 1.078 67 L CA 1.218 56.109 54.840 0.084 0.000 0.749 67 L CB -0.109 41.993 42.059 0.072 0.000 0.901 67 L HN -0.038 nan 8.230 nan 0.000 0.433 68 V N 0.360 120.151 119.914 -0.205 0.000 2.295 68 V HA -0.289 3.831 4.120 0.000 0.000 0.246 68 V C 2.852 178.527 176.094 -0.698 0.000 1.049 68 V CA 1.704 63.702 62.300 -0.503 0.000 1.024 68 V CB -1.057 30.379 31.823 -0.644 0.000 0.648 68 V HN 0.618 nan 8.190 nan 0.000 0.447 69 A N -0.188 122.359 122.820 -0.456 0.000 1.883 69 A HA -0.263 4.057 4.320 0.000 0.000 0.217 69 A C 2.281 179.871 177.584 0.010 0.000 1.186 69 A CA 2.114 54.036 52.037 -0.192 0.000 0.624 69 A CB -0.483 18.500 19.000 -0.028 0.000 0.822 69 A HN 0.547 nan 8.150 nan 0.000 0.444 70 K N -0.377 120.031 120.400 0.012 0.000 2.097 70 K HA -0.073 4.247 4.320 0.000 0.000 0.206 70 K C 2.274 179.012 176.600 0.231 0.000 1.049 70 K CA 1.092 57.410 56.287 0.052 0.000 0.933 70 K CB -0.318 32.102 32.500 -0.132 0.000 0.717 70 K HN 0.463 nan 8.250 nan 0.000 0.442 71 A N 0.928 123.911 122.820 0.272 0.000 1.898 71 A HA -0.152 4.168 4.320 0.000 0.000 0.216 71 A C 1.681 179.421 177.584 0.259 0.000 1.181 71 A CA 0.993 53.179 52.037 0.247 0.000 0.620 71 A CB -0.681 18.326 19.000 0.011 0.000 0.819 71 A HN 0.359 nan 8.150 nan 0.000 0.442 72 W N 0.060 121.420 121.300 0.099 0.000 2.363 72 W HA -0.027 4.633 4.660 0.000 0.000 0.296 72 W C 1.774 178.330 176.519 0.061 0.000 1.212 72 W CA 0.681 58.063 57.345 0.061 0.000 1.260 72 W CB -1.023 28.466 29.460 0.047 0.000 1.131 72 W HN 0.251 nan 8.180 nan 0.000 0.530 73 L N -0.439 120.969 121.223 0.308 0.000 2.558 73 L HA 0.058 4.398 4.340 0.000 0.000 0.225 73 L C 0.046 177.002 176.870 0.144 0.000 1.128 73 L CA 0.710 55.665 54.840 0.192 0.000 0.868 73 L CB -0.301 41.852 42.059 0.157 0.000 1.006 73 L HN -0.261 nan 8.230 nan 0.000 0.454 74 D N -0.901 119.602 120.400 0.171 0.000 2.323 74 D HA 0.193 4.834 4.640 0.000 0.000 0.242 74 D C -2.087 174.313 176.300 0.167 0.000 1.347 74 D CA -1.650 52.440 54.000 0.150 0.000 0.988 74 D CB 1.893 42.777 40.800 0.140 0.000 1.314 74 D HN -0.266 nan 8.370 nan 0.000 0.564 75 P HA -0.161 nan 4.420 nan 0.000 0.216 75 P C 1.151 178.501 177.300 0.083 0.000 1.150 75 P CA 1.049 64.205 63.100 0.094 0.000 0.843 75 P CB 0.435 32.176 31.700 0.068 0.000 0.787 76 E N -1.532 118.724 120.200 0.093 0.000 2.077 76 E HA -0.246 4.104 4.350 0.000 0.000 0.193 76 E C 1.966 178.633 176.600 0.111 0.000 0.989 76 E CA 0.894 57.345 56.400 0.084 0.000 0.800 76 E CB -0.621 29.129 29.700 0.082 0.000 0.746 76 E HN 0.167 nan 8.360 nan 0.000 0.452 77 Y N 1.650 121.960 120.300 0.017 0.000 2.242 77 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 77 Y C 2.212 178.116 175.900 0.006 0.000 1.137 77 Y CA 1.944 60.050 58.100 0.009 0.000 1.181 77 Y CB -0.172 38.293 38.460 0.009 0.000 0.989 77 Y HN -0.061 nan 8.280 nan 0.000 0.527 78 K N 0.499 120.887 120.400 -0.019 0.000 2.063 78 K HA -0.225 4.096 4.320 0.000 0.000 0.208 78 K C 2.042 178.566 176.600 -0.126 0.000 1.048 78 K CA 1.927 58.156 56.287 -0.098 0.000 0.928 78 K CB -0.116 32.403 32.500 0.032 0.000 0.713 78 K HN 0.285 nan 8.250 nan 0.000 0.442 79 K N 0.434 120.797 120.400 -0.062 0.000 2.103 79 K HA -0.172 4.149 4.320 0.000 0.000 0.207 79 K C 2.118 178.661 176.600 -0.094 0.000 1.048 79 K CA 1.287 57.541 56.287 -0.054 0.000 0.930 79 K CB -0.201 32.289 32.500 -0.016 0.000 0.716 79 K HN 0.112 nan 8.250 nan 0.000 0.444 80 L N 1.099 122.246 121.223 -0.126 0.000 2.056 80 L HA -0.184 4.156 4.340 0.000 0.000 0.207 80 L C 2.079 178.816 176.870 -0.223 0.000 1.078 80 L CA 1.660 56.414 54.840 -0.143 0.000 0.749 80 L CB -0.495 41.499 42.059 -0.108 0.000 0.901 80 L HN 0.200 nan 8.230 nan 0.000 0.433 81 C N -0.222 118.858 119.300 -0.367 0.000 2.413 81 C HA -0.186 4.274 4.460 0.000 0.000 0.277 81 C C 2.711 177.578 174.990 -0.205 0.000 1.228 81 C CA 1.168 59.978 59.018 -0.346 0.000 1.731 81 C CB -0.980 26.511 27.740 -0.416 0.000 2.042 81 C HN 0.587 nan 8.230 nan 0.000 0.468 82 I N 0.554 121.028 120.570 -0.160 0.000 2.286 82 I HA -0.171 3.999 4.170 0.000 0.000 0.248 82 I C 2.586 178.651 176.117 -0.088 0.000 1.115 82 I CA 1.641 62.877 61.300 -0.105 0.000 1.392 82 I CB -0.444 37.514 38.000 -0.070 0.000 1.065 82 I HN 0.342 nan 8.210 nan 0.000 0.418 83 E N 0.334 120.481 120.200 -0.089 0.000 2.166 83 E HA -0.082 4.268 4.350 0.000 0.000 0.192 83 E C 0.411 176.961 176.600 -0.083 0.000 0.967 83 E CA 0.746 57.103 56.400 -0.071 0.000 0.840 83 E CB 0.391 30.058 29.700 -0.054 0.000 0.795 83 E HN 0.147 nan 8.360 nan 0.000 0.470 84 D N -0.737 119.600 120.400 -0.104 0.000 2.517 84 D HA 0.198 4.838 4.640 0.000 0.000 0.263 84 D C 0.791 177.004 176.300 -0.145 0.000 1.233 84 D CA 0.174 54.108 54.000 -0.110 0.000 0.849 84 D CB 0.506 41.260 40.800 -0.077 0.000 1.261 84 D HN 0.195 nan 8.370 nan 0.000 0.516 85 G N 0.751 109.440 108.800 -0.186 0.000 2.469 85 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 85 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 85 G C 1.600 176.349 174.900 -0.251 0.000 1.150 85 G CA 1.042 46.004 45.100 -0.229 0.000 0.763 85 G HN 0.410 nan 8.290 nan 0.000 0.561 86 V N 0.758 120.499 119.914 -0.289 0.000 2.255 86 V HA -0.181 3.939 4.120 0.000 0.000 0.247 86 V C 2.677 178.733 176.094 -0.064 0.000 1.051 86 V CA 2.402 64.548 62.300 -0.256 0.000 1.018 86 V CB -0.406 31.299 31.823 -0.196 0.000 0.641 86 V HN 0.474 nan 8.190 nan 0.000 0.445 87 E N 0.713 120.884 120.200 -0.048 0.000 2.077 87 E HA -0.171 4.179 4.350 0.000 0.000 0.193 87 E C 2.116 178.744 176.600 0.046 0.000 0.989 87 E CA 1.705 58.110 56.400 0.008 0.000 0.800 87 E CB -0.553 29.144 29.700 -0.004 0.000 0.746 87 E HN 0.502 nan 8.360 nan 0.000 0.452 88 A N -0.094 122.729 122.820 0.005 0.000 1.933 88 A HA -0.166 4.154 4.320 0.000 0.000 0.218 88 A C 2.420 180.104 177.584 0.166 0.000 1.175 88 A CA 1.853 53.926 52.037 0.060 0.000 0.628 88 A CB -1.003 17.875 19.000 -0.204 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.444 89 S N -0.353 115.412 115.700 0.108 0.000 2.400 89 S HA -0.195 4.276 4.470 0.000 0.000 0.232 89 S C 1.910 176.623 174.600 0.188 0.000 1.025 89 S CA 1.791 60.107 58.200 0.194 0.000 0.993 89 S CB -0.357 63.040 63.200 0.327 0.000 0.808 89 S HN 0.638 nan 8.310 nan 0.000 0.478 90 K N 0.797 121.291 120.400 0.157 0.000 2.211 90 K HA -0.013 4.308 4.320 0.000 0.000 0.204 90 K C 2.238 178.887 176.600 0.083 0.000 1.047 90 K CA 1.114 57.469 56.287 0.113 0.000 0.935 90 K CB -0.318 32.237 32.500 0.091 0.000 0.728 90 K HN 0.437 nan 8.250 nan 0.000 0.452 91 A N 1.200 124.083 122.820 0.104 0.000 2.067 91 A HA -0.081 4.239 4.320 0.000 0.000 0.219 91 A C 1.975 179.557 177.584 -0.004 0.000 1.158 91 A CA 1.372 53.424 52.037 0.026 0.000 0.661 91 A CB -0.331 18.647 19.000 -0.036 0.000 0.801 91 A HN 0.202 nan 8.150 nan 0.000 0.452 92 V N -4.383 115.559 119.914 0.046 0.000 3.342 92 V HA 0.584 4.704 4.120 0.000 0.000 0.322 92 V C 1.107 177.207 176.094 0.010 0.000 1.370 92 V CA 0.377 62.688 62.300 0.018 0.000 1.170 92 V CB -0.839 31.008 31.823 0.039 0.000 1.101 92 V HN 1.319 nan 8.190 nan 0.000 0.442 93 G N 0.114 108.923 108.800 0.015 0.000 2.143 93 G HA2 -0.197 3.763 3.960 0.000 0.000 0.249 93 G HA3 -0.197 3.763 3.960 0.000 0.000 0.249 93 G C -0.004 174.896 174.900 0.000 0.000 0.981 93 G CA 0.083 45.184 45.100 0.001 0.000 0.665 93 G HN 0.972 nan 8.290 nan 0.000 0.528 94 V N 1.570 121.502 119.914 0.030 0.000 2.304 94 V HA 0.431 4.551 4.120 0.000 0.000 0.278 94 V C 0.002 176.148 176.094 0.087 0.000 1.018 94 V CA -1.203 61.100 62.300 0.005 0.000 0.814 94 V CB 1.526 33.334 31.823 -0.025 0.000 1.021 94 V HN 0.369 nan 8.190 nan 0.000 0.440 95 N N 3.675 122.399 118.700 0.042 0.000 2.462 95 N HA 0.127 4.867 4.740 0.000 0.000 0.242 95 N C 0.512 176.076 175.510 0.091 0.000 1.010 95 N CA -0.354 52.761 53.050 0.109 0.000 0.939 95 N CB 1.019 39.536 38.487 0.051 0.000 1.127 95 N HN 0.629 nan 8.380 nan 0.000 0.509 96 W N 2.902 124.201 121.300 -0.001 0.000 2.387 96 W HA -0.095 4.565 4.660 0.000 0.000 0.272 96 W C 1.834 178.354 176.519 0.002 0.000 1.224 96 W CA 0.360 57.708 57.345 0.006 0.000 1.210 96 W CB -0.092 29.378 29.460 0.016 0.000 1.125 96 W HN 0.411 nan 8.180 nan 0.000 0.572 97 V N -0.981 119.038 119.914 0.176 0.000 2.581 97 V HA -0.120 4.000 4.120 0.000 0.000 0.240 97 V C 2.256 178.352 176.094 0.004 0.000 1.054 97 V CA 2.186 64.551 62.300 0.108 0.000 1.076 97 V CB -0.877 31.017 31.823 0.119 0.000 0.748 97 V HN 0.231 nan 8.190 nan 0.000 0.474 98 T N -3.877 110.667 114.554 -0.016 0.000 3.037 98 T HA 0.035 4.385 4.350 0.000 0.000 0.251 98 T C 1.855 176.469 174.700 -0.143 0.000 1.079 98 T CA 0.974 63.032 62.100 -0.071 0.000 1.067 98 T CB 0.269 69.116 68.868 -0.034 0.000 0.948 98 T HN 0.241 nan 8.240 nan 0.000 0.496 99 S N 2.710 118.319 115.700 -0.152 0.000 2.368 99 S HA 0.107 4.577 4.470 0.000 0.000 0.224 99 S C -1.591 172.742 174.600 -0.445 0.000 1.029 99 S CA 0.342 58.424 58.200 -0.198 0.000 0.988 99 S CB -0.891 62.234 63.200 -0.125 0.000 0.838 99 S HN 0.486 nan 8.310 nan 0.000 0.462 100 P HA 0.162 nan 4.420 nan 0.000 0.272 100 P C -2.122 174.689 177.300 -0.814 0.000 1.230 100 P CA -1.203 61.202 63.100 -1.158 0.000 0.788 100 P CB 0.170 31.420 31.700 -0.750 0.000 0.949 101 P HA -0.172 nan 4.420 nan 0.000 0.221 101 P C 1.356 178.466 177.300 -0.317 0.000 1.145 101 P CA 1.574 64.387 63.100 -0.479 0.000 0.795 101 P CB -0.434 31.021 31.700 -0.408 0.000 0.775 102 T N -4.639 109.676 114.554 -0.398 0.000 2.821 102 T HA -0.162 4.188 4.350 0.000 0.000 0.267 102 T C 1.078 175.466 174.700 -0.520 0.000 1.046 102 T CA 0.873 62.599 62.100 -0.624 0.000 1.139 102 T CB -0.686 67.343 68.868 -1.399 0.000 0.871 102 T HN -0.017 nan 8.240 nan 0.000 0.454 103 Q N -0.295 119.280 119.800 -0.374 0.000 2.431 103 Q HA -0.148 4.192 4.340 0.000 0.000 0.230 103 Q C 0.099 176.104 176.000 0.009 0.000 0.701 103 Q CA 1.400 57.116 55.803 -0.144 0.000 1.290 103 Q CB -2.514 26.195 28.738 -0.049 0.000 1.362 103 Q HN 0.923 nan 8.270 nan 0.000 0.762 104 F N -2.580 117.377 119.950 0.012 0.000 2.802 104 F HA 0.613 5.140 4.527 0.000 0.000 0.346 104 F C 0.832 176.669 175.800 0.063 0.000 1.229 104 F CA 0.046 58.071 58.000 0.041 0.000 1.142 104 F CB 0.385 39.413 39.000 0.046 0.000 1.146 104 F HN 0.238 nan 8.300 nan 0.000 0.510 105 G N 1.429 110.249 108.800 0.033 0.000 2.758 105 G HA2 0.097 4.057 3.960 0.000 0.000 0.686 105 G HA3 0.097 4.057 3.960 0.000 0.000 0.686 105 G C -0.213 174.678 174.900 -0.014 0.000 1.389 105 G CA -0.526 44.608 45.100 0.058 0.000 0.845 105 G HN 1.043 nan 8.290 nan 0.000 0.572 106 T N -0.181 114.379 114.554 0.011 0.000 2.926 106 T HA 0.503 4.853 4.350 0.000 0.000 0.307 106 T C -0.801 173.928 174.700 0.049 0.000 1.059 106 T CA -0.246 61.928 62.100 0.124 0.000 1.122 106 T CB 1.499 70.490 68.868 0.205 0.000 0.972 106 T HN 0.330 nan 8.240 nan 0.000 0.545 107 P HA 0.001 nan 4.420 nan 0.000 0.218 107 P C 1.454 178.556 177.300 -0.330 0.000 1.149 107 P CA 0.755 63.834 63.100 -0.036 0.000 0.817 107 P CB 0.085 31.763 31.700 -0.037 0.000 0.785 108 S N -1.283 114.257 115.700 -0.267 0.000 2.503 108 S HA 0.013 4.484 4.470 0.000 0.000 0.217 108 S C 1.109 175.502 174.600 -0.344 0.000 0.999 108 S CA 0.634 58.649 58.200 -0.309 0.000 0.914 108 S CB -0.271 62.872 63.200 -0.096 0.000 0.782 108 S HN 0.220 nan 8.310 nan 0.000 0.520 109 D N -0.331 119.928 120.400 -0.236 0.000 2.392 109 D HA 0.208 4.849 4.640 0.000 0.000 0.206 109 D C -0.224 176.195 176.300 0.200 0.000 1.046 109 D CA 0.151 54.174 54.000 0.038 0.000 0.865 109 D CB 0.226 41.097 40.800 0.119 0.000 0.969 109 D HN 0.224 nan 8.370 nan 0.000 0.509 110 Y N -0.431 120.018 120.300 0.248 0.000 2.658 110 Y HA -0.340 4.210 4.550 0.000 0.000 0.455 110 Y C 0.734 176.841 175.900 0.345 0.000 1.562 110 Y CA -0.648 57.594 58.100 0.236 0.000 1.748 110 Y CB -0.966 37.580 38.460 0.144 0.000 1.846 110 Y HN 0.063 nan 8.280 nan 0.000 0.407 111 C N 0.898 120.455 119.300 0.429 0.000 2.814 111 C HA 0.440 4.900 4.460 0.000 0.000 0.242 111 C C 0.296 175.298 174.990 0.020 0.000 1.704 111 C CA -0.358 58.846 59.018 0.309 0.000 1.608 111 C CB -1.158 26.742 27.740 0.267 0.000 2.939 111 C HN 0.562 nan 8.230 nan 0.000 0.512 112 N N 1.612 120.239 118.700 -0.121 0.000 2.752 112 N HA 0.354 5.095 4.740 0.000 0.000 0.260 112 N C -0.884 174.336 175.510 -0.483 0.000 1.562 112 N CA -0.231 52.658 53.050 -0.269 0.000 0.788 112 N CB 0.268 38.654 38.487 -0.167 0.000 1.192 112 N HN 0.424 nan 8.380 nan 0.000 0.503 113 L N 1.188 121.907 121.223 -0.839 0.000 2.367 113 L HA 0.499 4.839 4.340 0.000 0.000 0.275 113 L C -0.301 176.268 176.870 -0.500 0.000 1.129 113 L CA 0.261 54.569 54.840 -0.888 0.000 0.839 113 L CB 0.356 41.581 42.059 -1.389 0.000 1.133 113 L HN 0.277 nan 8.230 nan 0.000 0.453 114 R N 3.750 124.033 120.500 -0.360 0.000 2.599 114 R HA 0.638 4.979 4.340 0.000 0.000 0.295 114 R C -1.478 174.782 176.300 -0.068 0.000 0.963 114 R CA -0.981 55.015 56.100 -0.173 0.000 0.883 114 R CB 2.172 32.435 30.300 -0.062 0.000 1.171 114 R HN 0.493 nan 8.270 nan 0.000 0.450 115 V N 5.162 125.021 119.914 -0.092 0.000 2.370 115 V HA 0.323 4.443 4.120 0.000 0.000 0.279 115 V C 0.005 176.021 176.094 -0.129 0.000 1.029 115 V CA -0.670 61.570 62.300 -0.100 0.000 0.870 115 V CB 1.416 33.156 31.823 -0.138 0.000 0.984 115 V HN 0.537 nan 8.190 nan 0.000 0.451 116 L N 4.929 126.029 121.223 -0.206 0.000 2.255 116 L HA 0.635 4.975 4.340 0.000 0.000 0.289 116 L C 0.604 177.237 176.870 -0.395 0.000 1.046 116 L CA -0.306 54.235 54.840 -0.497 0.000 0.816 116 L CB 1.158 42.674 42.059 -0.904 0.000 1.197 116 L HN 0.714 nan 8.230 nan 0.000 0.427 117 A N 2.987 125.689 122.820 -0.198 0.000 2.269 117 A HA 0.369 4.689 4.320 0.000 0.000 0.302 117 A C -0.252 177.442 177.584 0.184 0.000 1.266 117 A CA -0.663 51.377 52.037 0.005 0.000 0.894 117 A CB 0.089 19.102 19.000 0.022 0.000 1.147 117 A HN 0.613 nan 8.150 nan 0.000 0.537 118 D N 1.295 121.828 120.400 0.221 0.000 2.360 118 D HA 0.482 5.122 4.640 0.000 0.000 0.242 118 D C 0.727 177.108 176.300 0.135 0.000 1.184 118 D CA 0.796 54.932 54.000 0.227 0.000 0.930 118 D CB 1.202 42.114 40.800 0.186 0.000 1.161 118 D HN 0.677 nan 8.370 nan 0.000 0.447 119 S N -1.108 114.639 115.700 0.078 0.000 2.656 119 S HA 0.494 4.964 4.470 0.000 0.000 0.273 119 S C -2.503 172.106 174.600 0.015 0.000 1.168 119 S CA -1.034 57.193 58.200 0.045 0.000 0.817 119 S CB 1.619 64.841 63.200 0.037 0.000 1.146 119 S HN 0.003 nan 8.310 nan 0.000 0.475 120 P HA 0.013 nan 4.420 nan 0.000 0.223 120 P C 0.962 178.253 177.300 -0.014 0.000 1.144 120 P CA 1.632 64.726 63.100 -0.011 0.000 0.783 120 P CB -0.145 31.545 31.700 -0.016 0.000 0.771 121 T N -5.469 109.076 114.554 -0.015 0.000 3.091 121 T HA 0.400 4.751 4.350 0.000 0.000 0.277 121 T C -0.070 174.604 174.700 -0.044 0.000 0.996 121 T CA -0.333 61.752 62.100 -0.025 0.000 0.897 121 T CB -0.211 68.645 68.868 -0.021 0.000 1.109 121 T HN -0.127 nan 8.240 nan 0.000 0.534 122 L N 0.660 121.852 121.223 -0.051 0.000 2.505 122 L HA 0.737 5.078 4.340 0.000 0.000 0.266 122 L C -1.708 175.080 176.870 -0.136 0.000 0.954 122 L CA -0.608 54.159 54.840 -0.122 0.000 0.852 122 L CB 2.209 44.196 42.059 -0.119 0.000 1.282 122 L HN -0.071 nan 8.230 nan 0.000 0.403 123 K N 3.282 123.557 120.400 -0.208 0.000 2.541 123 K HA 0.449 4.769 4.320 0.000 0.000 0.250 123 K C -1.452 175.027 176.600 -0.201 0.000 0.950 123 K CA -0.582 55.634 56.287 -0.117 0.000 0.805 123 K CB 1.018 33.498 32.500 -0.033 0.000 1.166 123 K HN 0.832 nan 8.250 nan 0.000 0.430 124 H N 0.122 119.189 119.070 -0.004 0.000 2.483 124 H HA 0.550 5.106 4.556 0.000 0.000 0.338 124 H C -0.635 174.694 175.328 0.002 0.000 1.152 124 H CA -0.621 55.413 56.048 -0.023 0.000 1.264 124 H CB 2.047 31.779 29.762 -0.051 0.000 1.510 124 H HN 0.156 nan 8.280 nan 0.000 0.530 125 V N 3.226 123.217 119.914 0.128 0.000 2.733 125 V HA 0.434 4.554 4.120 0.000 0.000 0.306 125 V C -1.247 174.927 176.094 0.133 0.000 1.084 125 V CA -0.607 61.769 62.300 0.127 0.000 0.905 125 V CB 1.760 33.645 31.823 0.103 0.000 1.010 125 V HN 0.580 nan 8.190 nan 0.000 0.424 126 V N 6.489 126.534 119.914 0.217 0.000 2.732 126 V HA 0.878 4.998 4.120 0.000 0.000 0.310 126 V C -0.093 176.275 176.094 0.457 0.000 1.053 126 V CA -0.319 62.142 62.300 0.268 0.000 0.957 126 V CB 1.693 33.688 31.823 0.287 0.000 1.018 126 V HN 0.912 nan 8.190 nan 0.000 0.452 127 V N 2.779 122.901 119.914 0.348 0.000 3.264 127 V HA 0.578 4.698 4.120 0.000 0.000 0.294 127 V C -1.702 174.486 176.094 0.157 0.000 1.429 127 V CA -0.494 61.942 62.300 0.227 0.000 1.053 127 V CB 2.305 34.116 31.823 -0.021 0.000 1.128 127 V HN 1.102 nan 8.190 nan 0.000 0.452 128 C N 3.458 122.763 119.300 0.007 0.000 2.653 128 C HA 0.525 4.985 4.460 0.000 0.000 0.291 128 C C 1.695 176.689 174.990 0.007 0.000 1.064 128 C CA 0.382 59.443 59.018 0.072 0.000 1.469 128 C CB -0.288 27.539 27.740 0.144 0.000 1.861 128 C HN 1.184 nan 8.230 nan 0.000 0.434 129 T N 2.579 117.140 114.554 0.012 0.000 2.881 129 T HA -0.013 4.337 4.350 0.000 0.000 0.270 129 T C 1.008 175.720 174.700 0.020 0.000 1.068 129 T CA 0.938 63.038 62.100 0.000 0.000 1.131 129 T CB -0.166 68.697 68.868 -0.008 0.000 0.871 129 T HN 0.668 nan 8.240 nan 0.000 0.479 135 P HA 0.175 nan 4.420 nan 0.000 0.226 135 P C 0.083 177.359 177.300 -0.039 0.000 1.783 135 P CA 0.295 63.459 63.100 0.108 0.000 0.980 135 P CB 0.013 31.776 31.700 0.105 0.000 1.967 136 R N 1.070 121.582 120.500 0.021 0.000 2.113 136 R HA -0.166 4.174 4.340 0.000 0.000 0.244 136 R C -0.674 175.488 176.300 -0.231 0.000 1.142 136 R CA 1.989 58.071 56.100 -0.030 0.000 0.953 136 R CB -2.261 28.049 30.300 0.016 0.000 0.860 136 R HN 0.353 nan 8.270 nan 0.000 0.438 137 P HA -0.176 nan 4.420 nan 0.000 0.216 137 P C 1.252 178.269 177.300 -0.471 0.000 1.150 137 P CA 1.368 64.101 63.100 -0.612 0.000 0.843 137 P CB 0.049 30.973 31.700 -1.293 0.000 0.787 138 I N -2.839 117.529 120.570 -0.336 0.000 4.035 138 I HA 0.079 4.249 4.170 0.000 0.000 0.321 138 I C 1.306 177.366 176.117 -0.094 0.000 1.289 138 I CA 0.265 61.499 61.300 -0.109 0.000 1.236 138 I CB 0.394 38.488 38.000 0.157 0.000 1.076 138 I HN -0.161 nan 8.210 nan 0.000 0.418 139 L N 0.152 121.297 121.223 -0.129 0.000 2.749 139 L HA 0.542 4.882 4.340 0.000 0.000 0.242 139 L C 0.710 177.552 176.870 -0.047 0.000 1.103 139 L CA 0.923 55.686 54.840 -0.128 0.000 0.906 139 L CB 0.441 42.323 42.059 -0.295 0.000 1.228 139 L HN 0.267 nan 8.230 nan 0.000 0.517 140 G N -0.333 108.436 108.800 -0.052 0.000 2.548 140 G HA2 -0.165 3.795 3.960 0.000 0.000 0.208 140 G HA3 -0.165 3.795 3.960 0.000 0.000 0.208 140 G C -0.921 174.028 174.900 0.081 0.000 1.308 140 G CA -0.520 44.556 45.100 -0.040 0.000 0.924 140 G HN 0.177 nan 8.290 nan 0.000 0.540 141 Q N 0.503 120.280 119.800 -0.037 0.000 2.340 141 Q HA 0.483 4.823 4.340 0.000 0.000 0.249 141 Q C 1.113 176.850 176.000 -0.438 0.000 0.957 141 Q CA 0.412 56.125 55.803 -0.150 0.000 0.882 141 Q CB 1.341 29.986 28.738 -0.155 0.000 1.235 141 Q HN 1.155 nan 8.270 nan 0.000 0.439 142 S N 2.234 117.416 115.700 -0.863 0.000 2.579 142 S HA 0.357 4.827 4.470 0.000 0.000 0.275 142 S C -2.318 171.797 174.600 -0.808 0.000 1.345 142 S CA -1.080 56.224 58.200 -1.494 0.000 1.031 142 S CB 0.288 62.773 63.200 -1.192 0.000 0.892 142 S HN 0.282 nan 8.310 nan 0.000 0.529 143 P HA 0.285 nan 4.420 nan 0.000 0.274 143 P C 0.687 177.608 177.300 -0.632 0.000 1.231 143 P CA -0.396 62.242 63.100 -0.771 0.000 0.790 143 P CB 0.519 31.405 31.700 -1.356 0.000 0.951 144 E N 2.241 122.214 120.200 -0.379 0.000 2.085 144 E HA -0.177 4.173 4.350 0.000 0.000 0.194 144 E C 1.452 177.987 176.600 -0.108 0.000 0.994 144 E CA 1.684 57.980 56.400 -0.172 0.000 0.801 144 E CB -0.575 29.106 29.700 -0.032 0.000 0.743 144 E HN 0.606 nan 8.360 nan 0.000 0.453 145 W N -0.296 121.007 121.300 0.004 0.000 2.392 145 W HA -0.181 4.479 4.660 0.000 0.000 0.279 145 W C 1.686 178.171 176.519 -0.057 0.000 1.225 145 W CA 0.576 57.924 57.345 0.005 0.000 1.233 145 W CB -1.333 28.147 29.460 0.033 0.000 1.122 145 W HN 0.138 nan 8.180 nan 0.000 0.561 146 Y N 3.805 123.683 120.300 -0.703 0.000 2.274 146 Y HA -0.181 4.370 4.550 0.000 0.000 0.290 146 Y C 2.610 178.425 175.900 -0.142 0.000 1.145 146 Y CA 2.808 60.508 58.100 -0.667 0.000 1.203 146 Y CB -0.253 37.648 38.460 -0.931 0.000 0.984 146 Y HN -0.082 nan 8.280 nan 0.000 0.533 147 R N 0.257 120.722 120.500 -0.059 0.000 2.334 147 R HA 0.184 4.524 4.340 0.000 0.000 0.216 147 R C 0.697 177.019 176.300 0.037 0.000 0.905 147 R CA 0.543 56.632 56.100 -0.018 0.000 1.064 147 R CB -0.617 29.676 30.300 -0.011 0.000 1.046 147 R HN 0.280 nan 8.270 nan 0.000 0.508 148 S N 1.388 117.146 115.700 0.096 0.000 2.564 148 S HA 0.181 4.651 4.470 0.000 0.000 0.278 148 S C -1.819 172.867 174.600 0.144 0.000 1.333 148 S CA -1.156 57.123 58.200 0.130 0.000 1.048 148 S CB 1.640 64.951 63.200 0.186 0.000 0.900 148 S HN -0.160 nan 8.310 nan 0.000 0.505 149 P HA -0.156 nan 4.420 nan 0.000 0.216 149 P C 1.587 178.960 177.300 0.122 0.000 1.150 149 P CA 0.982 64.139 63.100 0.095 0.000 0.843 149 P CB -0.027 31.717 31.700 0.074 0.000 0.787 150 N N -1.157 117.630 118.700 0.145 0.000 2.069 150 N HA -0.222 4.518 4.740 0.000 0.000 0.191 150 N C 1.802 177.445 175.510 0.222 0.000 1.031 150 N CA 1.436 54.583 53.050 0.161 0.000 0.852 150 N CB -0.731 37.845 38.487 0.148 0.000 1.018 150 N HN 0.089 nan 8.380 nan 0.000 0.423 151 Y N 1.800 122.190 120.300 0.149 0.000 2.200 151 Y HA -0.007 4.543 4.550 0.000 0.000 0.290 151 Y C 2.483 178.454 175.900 0.118 0.000 1.137 151 Y CA 1.493 59.707 58.100 0.189 0.000 1.163 151 Y CB -0.186 38.441 38.460 0.280 0.000 0.988 151 Y HN 0.025 nan 8.280 nan 0.000 0.518 152 R N -0.290 120.289 120.500 0.131 0.000 2.152 152 R HA -0.114 4.226 4.340 0.000 0.000 0.232 152 R C 2.304 178.599 176.300 -0.008 0.000 1.117 152 R CA 1.389 57.493 56.100 0.006 0.000 0.981 152 R CB -0.185 30.139 30.300 0.040 0.000 0.870 152 R HN 0.368 nan 8.270 nan 0.000 0.451 153 R N 0.171 120.701 120.500 0.051 0.000 2.066 153 R HA 0.011 4.352 4.340 0.000 0.000 0.224 153 R C 2.285 178.648 176.300 0.104 0.000 1.122 153 R CA 1.118 57.263 56.100 0.076 0.000 0.974 153 R CB 0.028 30.403 30.300 0.124 0.000 0.871 153 R HN 0.127 nan 8.270 nan 0.000 0.435 154 R N 0.138 120.734 120.500 0.160 0.000 2.100 154 R HA -0.003 4.337 4.340 0.000 0.000 0.220 154 R C 2.200 178.585 176.300 0.142 0.000 1.091 154 R CA 0.505 56.790 56.100 0.308 0.000 0.986 154 R CB -0.428 30.068 30.300 0.328 0.000 0.888 154 R HN 0.053 nan 8.270 nan 0.000 0.444 155 L N 1.525 122.704 121.223 -0.075 0.000 2.013 155 L HA -0.197 4.143 4.340 0.000 0.000 0.212 155 L C 2.232 179.034 176.870 -0.114 0.000 1.073 155 L CA 1.713 56.461 54.840 -0.153 0.000 0.753 155 L CB -0.379 41.393 42.059 -0.478 0.000 0.890 155 L HN 0.126 nan 8.230 nan 0.000 0.432 156 V N -2.583 117.244 119.914 -0.145 0.000 2.720 156 V HA -0.198 3.922 4.120 0.000 0.000 0.256 156 V C 2.523 178.488 176.094 -0.216 0.000 1.082 156 V CA 2.035 64.246 62.300 -0.147 0.000 1.101 156 V CB -1.005 30.740 31.823 -0.131 0.000 0.693 156 V HN 0.591 nan 8.190 nan 0.000 0.479 157 R N -1.516 118.785 120.500 -0.332 0.000 2.167 157 R HA 0.128 4.469 4.340 0.000 0.000 0.201 157 R C 0.916 176.783 176.300 -0.722 0.000 1.024 157 R CA 0.384 56.082 56.100 -0.669 0.000 1.053 157 R CB 0.347 29.931 30.300 -1.194 0.000 0.987 157 R HN 0.609 nan 8.270 nan 0.000 0.493 158 W N 1.845 123.132 121.300 -0.022 0.000 1.505 158 W HA 0.316 4.976 4.660 0.000 0.000 0.300 158 W C -2.132 174.386 176.519 -0.002 0.000 0.826 158 W CA -1.760 55.579 57.345 -0.009 0.000 2.485 158 W CB 1.142 30.600 29.460 -0.003 0.000 2.163 158 W HN 0.072 nan 8.180 nan 0.000 0.518 159 P HA -0.234 nan 4.420 nan 0.000 0.216 159 P C 1.643 179.013 177.300 0.116 0.000 1.153 159 P CA 1.691 64.843 63.100 0.088 0.000 0.858 159 P CB 0.379 32.092 31.700 0.022 0.000 0.789 160 R N -0.113 120.452 120.500 0.108 0.000 2.091 160 R HA -0.127 4.213 4.340 0.000 0.000 0.238 160 R C 2.452 178.820 176.300 0.112 0.000 1.136 160 R CA 1.512 57.669 56.100 0.096 0.000 0.959 160 R CB -1.058 29.291 30.300 0.081 0.000 0.856 160 R HN 0.289 nan 8.270 nan 0.000 0.437 161 Q N 0.021 119.906 119.800 0.142 0.000 2.046 161 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 161 Q C 2.299 178.367 176.000 0.114 0.000 0.975 161 Q CA 1.015 56.882 55.803 0.106 0.000 0.836 161 Q CB -0.449 28.341 28.738 0.086 0.000 0.896 161 Q HN 0.063 nan 8.270 nan 0.000 0.428 162 V N 0.550 120.567 119.914 0.172 0.000 2.295 162 V HA -0.243 3.877 4.120 0.000 0.000 0.246 162 V C 2.119 178.413 176.094 0.333 0.000 1.049 162 V CA 1.551 63.987 62.300 0.226 0.000 1.024 162 V CB -0.587 31.402 31.823 0.277 0.000 0.648 162 V HN 0.327 nan 8.190 nan 0.000 0.447 163 L N 0.033 121.424 121.223 0.279 0.000 2.083 163 L HA -0.163 4.178 4.340 0.000 0.000 0.209 163 L C 2.709 179.714 176.870 0.225 0.000 1.083 163 L CA 1.488 56.495 54.840 0.277 0.000 0.752 163 L CB -0.775 41.374 42.059 0.150 0.000 0.899 163 L HN 0.373 nan 8.230 nan 0.000 0.433 164 A N -0.085 122.818 122.820 0.139 0.000 1.933 164 A HA -0.221 4.099 4.320 0.000 0.000 0.218 164 A C 2.133 179.747 177.584 0.051 0.000 1.175 164 A CA 1.600 53.687 52.037 0.082 0.000 0.628 164 A CB -0.397 18.634 19.000 0.051 0.000 0.814 164 A HN 0.453 nan 8.150 nan 0.000 0.444 165 E N -1.390 118.824 120.200 0.023 0.000 2.204 165 E HA -0.137 4.213 4.350 0.000 0.000 0.195 165 E C 1.113 177.606 176.600 -0.178 0.000 0.990 165 E CA 0.965 57.301 56.400 -0.107 0.000 0.821 165 E CB -0.208 29.378 29.700 -0.189 0.000 0.750 165 E HN 0.720 nan 8.360 nan 0.000 0.477 166 F N -0.443 119.478 119.950 -0.047 0.000 2.811 166 F HA 0.159 4.686 4.527 0.000 0.000 0.301 166 F C 1.611 177.388 175.800 -0.039 0.000 1.151 166 F CA 0.798 58.753 58.000 -0.074 0.000 1.412 166 F CB 0.700 39.655 39.000 -0.075 0.000 1.113 166 F HN 0.069 nan 8.300 nan 0.000 0.579 167 G N 0.732 109.605 108.800 0.122 0.000 2.141 167 G HA2 -0.252 3.708 3.960 0.000 0.000 0.231 167 G HA3 -0.252 3.708 3.960 0.000 0.000 0.231 167 G C -0.343 174.608 174.900 0.085 0.000 0.984 167 G CA 0.007 45.154 45.100 0.079 0.000 0.660 167 G HN 0.229 nan 8.290 nan 0.000 0.525 168 L N 0.517 121.806 121.223 0.110 0.000 2.322 168 L HA 0.871 5.211 4.340 0.000 0.000 0.281 168 L C -0.336 176.576 176.870 0.070 0.000 1.014 168 L CA -0.951 53.939 54.840 0.084 0.000 0.815 168 L CB 1.841 43.952 42.059 0.087 0.000 1.247 168 L HN 0.314 nan 8.230 nan 0.000 0.421 169 Q N 4.154 123.984 119.800 0.049 0.000 2.305 169 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 169 Q C -2.043 173.973 176.000 0.027 0.000 1.046 169 Q CA -0.612 55.214 55.803 0.038 0.000 0.798 169 Q CB 1.959 30.715 28.738 0.031 0.000 1.286 169 Q HN 0.772 nan 8.270 nan 0.000 0.435 170 L N 3.732 124.969 121.223 0.022 0.000 2.323 170 L HA 0.663 5.003 4.340 0.000 0.000 0.265 170 L C -2.163 174.711 176.870 0.006 0.000 1.012 170 L CA -2.178 52.669 54.840 0.012 0.000 0.820 170 L CB 1.873 43.936 42.059 0.007 0.000 1.334 170 L HN 0.623 nan 8.230 nan 0.000 0.427 171 P HA 0.001 nan 4.420 nan 0.000 0.266 171 P C 0.421 177.720 177.300 -0.003 0.000 1.193 171 P CA -0.040 63.058 63.100 -0.002 0.000 0.770 171 P CB 0.638 32.334 31.700 -0.007 0.000 0.836 172 S N 1.155 116.855 115.700 -0.001 0.000 2.419 172 S HA -0.202 4.269 4.470 0.000 0.000 0.233 172 S C 1.210 175.806 174.600 -0.007 0.000 1.016 172 S CA 1.251 59.450 58.200 -0.001 0.000 0.974 172 S CB -0.692 62.509 63.200 0.001 0.000 0.786 172 S HN 0.451 nan 8.310 nan 0.000 0.492 173 E N 1.403 121.597 120.200 -0.009 0.000 2.216 173 E HA 0.173 4.523 4.350 0.000 0.000 0.192 173 E C 0.446 177.035 176.600 -0.019 0.000 0.988 173 E CA 0.166 56.559 56.400 -0.013 0.000 0.834 173 E CB -0.507 29.185 29.700 -0.012 0.000 0.772 173 E HN 0.349 nan 8.360 nan 0.000 0.479 174 V N 2.486 122.388 119.914 -0.020 0.000 2.673 174 V HA -0.091 4.029 4.120 0.000 0.000 0.303 174 V C 0.486 176.556 176.094 -0.040 0.000 1.046 174 V CA 0.115 62.398 62.300 -0.029 0.000 1.126 174 V CB 0.858 32.666 31.823 -0.025 0.000 0.934 174 V HN 0.244 nan 8.190 nan 0.000 0.487 175 Q N 3.993 123.758 119.800 -0.057 0.000 2.323 175 Q HA 0.310 4.650 4.340 0.000 0.000 0.257 175 Q C -0.983 174.953 176.000 -0.107 0.000 1.022 175 Q CA -0.655 55.103 55.803 -0.075 0.000 0.919 175 Q CB 0.685 29.373 28.738 -0.083 0.000 1.220 175 Q HN 0.616 nan 8.270 nan 0.000 0.427 176 I N 4.504 125.023 120.570 -0.085 0.000 2.325 176 I HA 0.259 4.429 4.170 0.000 0.000 0.291 176 I C 0.049 176.097 176.117 -0.115 0.000 1.019 176 I CA 0.146 61.390 61.300 -0.093 0.000 1.302 176 I CB 1.250 39.225 38.000 -0.042 0.000 1.401 176 I HN 0.550 nan 8.210 nan 0.000 0.485 177 R N 6.077 126.471 120.500 -0.175 0.000 2.393 177 R HA 0.660 5.000 4.340 0.000 0.000 0.315 177 R C -1.643 174.613 176.300 -0.075 0.000 0.952 177 R CA -0.569 55.443 56.100 -0.146 0.000 0.842 177 R CB 1.201 31.370 30.300 -0.218 0.000 1.163 177 R HN 0.412 nan 8.270 nan 0.000 0.450 178 V N 3.737 123.618 119.914 -0.055 0.000 2.465 178 V HA 0.496 4.616 4.120 0.000 0.000 0.279 178 V C 0.142 176.202 176.094 -0.057 0.000 1.045 178 V CA -0.571 61.707 62.300 -0.038 0.000 0.938 178 V CB 1.325 33.118 31.823 -0.049 0.000 0.986 178 V HN 0.899 nan 8.190 nan 0.000 0.467 179 A N 3.454 126.225 122.820 -0.081 0.000 2.258 179 A HA 0.572 4.892 4.320 0.000 0.000 0.316 179 A C -0.454 177.103 177.584 -0.045 0.000 1.279 179 A CA -0.458 51.460 52.037 -0.199 0.000 0.876 179 A CB 0.584 19.215 19.000 -0.615 0.000 1.170 179 A HN 0.755 nan 8.150 nan 0.000 0.520 180 D N 2.861 123.279 120.400 0.029 0.000 2.412 180 D HA 0.284 4.924 4.640 0.000 0.000 0.224 180 D C -0.050 176.383 176.300 0.221 0.000 1.093 180 D CA -0.093 53.969 54.000 0.104 0.000 0.850 180 D CB 0.847 41.675 40.800 0.047 0.000 1.046 180 D HN 0.344 nan 8.370 nan 0.000 0.507 181 S N 3.590 119.481 115.700 0.318 0.000 3.530 181 S HA 0.069 4.539 4.470 0.000 0.000 0.279 181 S C 1.060 175.770 174.600 0.184 0.000 1.280 181 S CA -0.891 57.503 58.200 0.323 0.000 0.946 181 S CB -0.227 63.169 63.200 0.327 0.000 1.501 181 S HN 0.517 nan 8.310 nan 0.000 0.498 182 N N 1.786 120.567 118.700 0.135 0.000 2.280 182 N HA -0.003 4.737 4.740 0.000 0.000 0.192 182 N C 0.425 175.971 175.510 0.061 0.000 1.109 182 N CA 0.034 53.138 53.050 0.090 0.000 0.855 182 N CB 0.114 38.641 38.487 0.066 0.000 0.974 182 N HN 0.451 nan 8.380 nan 0.000 0.482 183 Q N 0.770 120.594 119.800 0.040 0.000 3.098 183 Q HA 0.346 4.686 4.340 0.000 0.000 0.207 183 Q C 0.524 176.489 176.000 -0.059 0.000 1.156 183 Q CA -0.403 55.387 55.803 -0.021 0.000 0.413 183 Q CB 0.184 28.893 28.738 -0.048 0.000 5.398 183 Q HN 0.058 nan 8.270 nan 0.000 0.298 184 K N 0.537 120.830 120.400 -0.179 0.000 2.404 184 K HA 0.203 4.524 4.320 0.000 0.000 0.194 184 K C -0.012 176.532 176.600 -0.094 0.000 1.023 184 K CA 0.208 56.331 56.287 -0.273 0.000 1.094 184 K CB 0.397 32.553 32.500 -0.573 0.000 0.841 184 K HN 0.274 nan 8.250 nan 0.000 0.523 185 T N 1.884 116.346 114.554 -0.154 0.000 2.889 185 T HA 0.260 4.610 4.350 0.000 0.000 0.291 185 T C 0.007 174.475 174.700 -0.386 0.000 0.995 185 T CA -0.443 61.471 62.100 -0.310 0.000 1.092 185 T CB 0.936 69.539 68.868 -0.443 0.000 0.954 185 T HN -0.032 nan 8.240 nan 0.000 0.506 186 R N 1.824 122.066 120.500 -0.431 0.000 2.740 186 R HA 0.528 4.868 4.340 0.000 0.000 0.282 186 R C -1.376 174.652 176.300 -0.453 0.000 0.969 186 R CA -0.667 55.263 56.100 -0.283 0.000 0.918 186 R CB 1.511 31.829 30.300 0.031 0.000 1.175 186 R HN 0.628 nan 8.270 nan 0.000 0.464 187 Y N 1.365 121.649 120.300 -0.026 0.000 2.536 187 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 187 Y C 0.594 176.438 175.900 -0.093 0.000 1.000 187 Y CA -1.175 56.881 58.100 -0.073 0.000 1.051 187 Y CB 1.877 40.309 38.460 -0.046 0.000 1.259 187 Y HN 0.453 nan 8.280 nan 0.000 0.468 188 I N -1.114 119.496 120.570 0.066 0.000 2.730 188 I HA 0.806 4.976 4.170 0.000 0.000 0.298 188 I C -1.488 174.611 176.117 -0.029 0.000 1.089 188 I CA -1.318 59.971 61.300 -0.018 0.000 1.041 188 I CB 2.027 39.997 38.000 -0.051 0.000 1.235 188 I HN 0.254 nan 8.210 nan 0.000 0.423 189 V N 5.378 125.274 119.914 -0.029 0.000 2.439 189 V HA 0.338 4.458 4.120 0.000 0.000 0.282 189 V C 0.167 176.244 176.094 -0.028 0.000 1.039 189 V CA -0.434 61.847 62.300 -0.031 0.000 0.913 189 V CB 1.558 33.402 31.823 0.036 0.000 0.983 189 V HN 0.802 nan 8.190 nan 0.000 0.460 190 M N 8.981 128.562 119.600 -0.033 0.000 2.152 190 M HA 0.396 4.876 4.480 0.000 0.000 0.354 190 M C -2.495 173.876 176.300 0.119 0.000 1.173 190 M CA -1.832 53.457 55.300 -0.018 0.000 1.110 190 M CB 1.412 33.983 32.600 -0.049 0.000 1.366 190 M HN 0.402 nan 8.290 nan 0.000 0.415 191 P HA 0.109 nan 4.420 nan 0.000 0.274 191 P C -0.480 177.084 177.300 0.441 0.000 1.246 191 P CA -0.296 62.969 63.100 0.276 0.000 0.795 191 P CB 0.622 32.479 31.700 0.263 0.000 1.006 192 V N -0.770 119.295 119.914 0.251 0.000 2.811 192 V HA 0.257 4.377 4.120 0.000 0.000 0.302 192 V C 0.747 176.776 176.094 -0.108 0.000 1.063 192 V CA -0.732 61.639 62.300 0.120 0.000 1.088 192 V CB -0.132 31.694 31.823 0.005 0.000 0.982 192 V HN 0.528 nan 8.190 nan 0.000 0.485 193 R N 5.596 125.682 120.500 -0.690 0.000 2.449 193 R HA 0.300 4.640 4.340 0.000 0.000 0.296 193 R C -2.105 173.775 176.300 -0.700 0.000 1.047 193 R CA -1.126 54.099 56.100 -1.458 0.000 1.018 193 R CB 0.495 29.774 30.300 -1.701 0.000 0.962 193 R HN 0.821 nan 8.270 nan 0.000 0.428 194 P HA 0.079 nan 4.420 nan 0.000 0.274 194 P C -1.013 176.063 177.300 -0.374 0.000 1.237 194 P CA -0.251 62.640 63.100 -0.349 0.000 0.793 194 P CB 0.835 32.389 31.700 -0.243 0.000 0.977 195 E N -0.272 119.769 120.200 -0.264 0.000 2.392 195 E HA 0.353 4.703 4.350 0.000 0.000 0.259 195 E C 0.924 177.357 176.600 -0.277 0.000 1.108 195 E CA 0.253 56.509 56.400 -0.241 0.000 0.916 195 E CB -0.132 29.474 29.700 -0.156 0.000 0.989 195 E HN 0.799 nan 8.360 nan 0.000 0.432 196 G N 1.155 109.795 108.800 -0.268 0.000 2.141 196 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 196 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 196 G C 0.596 175.168 174.900 -0.548 0.000 0.982 196 G CA 0.489 45.433 45.100 -0.261 0.000 0.662 196 G HN 0.615 nan 8.290 nan 0.000 0.527 197 T N -2.127 111.966 114.554 -0.770 0.000 3.200 197 T HA 0.355 4.705 4.350 0.000 0.000 0.284 197 T C 0.109 174.380 174.700 -0.714 0.000 1.009 197 T CA 0.190 61.382 62.100 -1.513 0.000 0.907 197 T CB 0.590 68.658 68.868 -1.334 0.000 1.120 197 T HN 0.208 nan 8.240 nan 0.000 0.534 198 D N 2.383 122.603 120.400 -0.301 0.000 2.531 198 D HA 0.284 4.924 4.640 0.000 0.000 0.239 198 D C 1.547 177.918 176.300 0.119 0.000 1.144 198 D CA 1.870 55.829 54.000 -0.068 0.000 0.869 198 D CB 0.600 41.379 40.800 -0.035 0.000 1.160 198 D HN 0.590 nan 8.370 nan 0.000 0.484 199 G N 2.263 111.136 108.800 0.122 0.000 2.189 199 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 199 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 199 G C 0.048 175.121 174.900 0.288 0.000 0.975 199 G CA -0.112 45.093 45.100 0.174 0.000 0.644 199 G HN 0.446 nan 8.290 nan 0.000 0.537 200 W N 2.036 123.350 121.300 0.023 0.000 2.170 200 W HA 0.485 5.145 4.660 0.000 0.000 0.342 200 W C 1.546 178.095 176.519 0.051 0.000 1.294 200 W CA 0.346 57.713 57.345 0.038 0.000 1.246 200 W CB 0.084 29.574 29.460 0.050 0.000 1.156 200 W HN 0.437 nan 8.180 nan 0.000 0.572 201 T N -1.389 113.281 114.554 0.194 0.000 2.754 201 T HA 0.078 4.428 4.350 0.000 0.000 0.286 201 T C 1.087 175.885 174.700 0.163 0.000 0.997 201 T CA -0.259 61.916 62.100 0.125 0.000 0.982 201 T CB 0.998 69.888 68.868 0.038 0.000 1.027 201 T HN 0.620 nan 8.240 nan 0.000 0.529 202 E N 0.163 120.431 120.200 0.113 0.000 2.077 202 E HA -0.219 4.131 4.350 0.000 0.000 0.193 202 E C 1.365 178.026 176.600 0.101 0.000 0.989 202 E CA 1.585 58.051 56.400 0.111 0.000 0.800 202 E CB -0.171 29.561 29.700 0.053 0.000 0.746 202 E HN 0.670 nan 8.360 nan 0.000 0.452 203 D N 0.442 120.877 120.400 0.057 0.000 2.097 203 D HA -0.180 4.460 4.640 0.000 0.000 0.195 203 D C 2.075 178.406 176.300 0.051 0.000 0.989 203 D CA 1.129 55.148 54.000 0.032 0.000 0.827 203 D CB -0.315 40.481 40.800 -0.006 0.000 0.966 203 D HN 0.349 nan 8.370 nan 0.000 0.456 204 Q N -0.019 119.804 119.800 0.038 0.000 2.084 204 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 204 Q C 2.530 178.734 176.000 0.341 0.000 0.978 204 Q CA 0.765 56.564 55.803 -0.005 0.000 0.844 204 Q CB -0.100 28.450 28.738 -0.314 0.000 0.898 204 Q HN 0.316 nan 8.270 nan 0.000 0.426 205 L N 0.120 121.624 121.223 0.468 0.000 2.027 205 L HA -0.149 4.191 4.340 0.000 0.000 0.206 205 L C 2.567 179.652 176.870 0.360 0.000 1.074 205 L CA 0.926 56.107 54.840 0.567 0.000 0.745 205 L CB -0.645 41.763 42.059 0.582 0.000 0.898 205 L HN 0.210 nan 8.230 nan 0.000 0.433 206 A N -0.176 122.755 122.820 0.185 0.000 1.940 206 A HA -0.286 4.034 4.320 0.000 0.000 0.219 206 A C 2.230 179.868 177.584 0.089 0.000 1.176 206 A CA 1.963 54.040 52.037 0.066 0.000 0.631 206 A CB -0.598 18.417 19.000 0.025 0.000 0.814 206 A HN 0.497 nan 8.150 nan 0.000 0.446 207 E N 0.115 120.388 120.200 0.121 0.000 2.160 207 E HA -0.194 4.156 4.350 0.000 0.000 0.195 207 E C 1.667 178.352 176.600 0.142 0.000 0.991 207 E CA 1.560 58.023 56.400 0.105 0.000 0.810 207 E CB -0.283 29.466 29.700 0.082 0.000 0.742 207 E HN 0.842 nan 8.360 nan 0.000 0.466 208 I N -2.081 118.624 120.570 0.225 0.000 3.793 208 I HA 0.135 4.306 4.170 0.000 0.000 0.315 208 I C -0.016 176.213 176.117 0.188 0.000 1.275 208 I CA -0.267 61.169 61.300 0.226 0.000 1.214 208 I CB 0.799 38.982 38.000 0.306 0.000 1.018 208 I HN -0.222 nan 8.210 nan 0.000 0.439 209 V N 3.776 123.773 119.914 0.140 0.000 2.284 209 V HA 0.166 4.286 4.120 0.000 0.000 0.260 209 V C 0.918 177.041 176.094 0.049 0.000 1.084 209 V CA -0.113 62.233 62.300 0.076 0.000 0.894 209 V CB -0.098 31.695 31.823 -0.051 0.000 1.119 209 V HN 0.532 nan 8.190 nan 0.000 0.484 210 T N 1.388 115.984 114.554 0.071 0.000 2.816 210 T HA 0.241 4.592 4.350 0.000 0.000 0.282 210 T C 1.312 176.043 174.700 0.052 0.000 0.993 210 T CA -0.406 61.731 62.100 0.062 0.000 0.994 210 T CB 1.241 70.157 68.868 0.081 0.000 1.025 210 T HN 0.486 nan 8.240 nan 0.000 0.529 211 R N 0.313 120.846 120.500 0.056 0.000 2.096 211 R HA -0.172 4.168 4.340 0.000 0.000 0.240 211 R C 1.436 177.789 176.300 0.088 0.000 1.139 211 R CA 2.280 58.415 56.100 0.058 0.000 0.952 211 R CB -0.752 29.592 30.300 0.073 0.000 0.854 211 R HN 0.728 nan 8.270 nan 0.000 0.436 212 D N 0.034 120.511 120.400 0.127 0.000 2.182 212 D HA -0.148 4.492 4.640 0.000 0.000 0.201 212 D C 1.916 178.273 176.300 0.094 0.000 0.986 212 D CA 1.163 55.253 54.000 0.150 0.000 0.847 212 D CB -0.427 40.462 40.800 0.149 0.000 0.942 212 D HN 0.329 nan 8.370 nan 0.000 0.467 213 C N 0.072 119.420 119.300 0.080 0.000 2.440 213 C HA -0.010 4.450 4.460 0.000 0.000 0.278 213 C C 2.735 177.758 174.990 0.056 0.000 1.295 213 C CA 0.122 59.185 59.018 0.074 0.000 1.738 213 C CB -0.986 26.806 27.740 0.086 0.000 1.987 213 C HN 0.345 nan 8.230 nan 0.000 0.492 214 L N 0.086 121.327 121.223 0.031 0.000 2.376 214 L HA -0.004 4.336 4.340 0.000 0.000 0.219 214 L C 2.118 178.990 176.870 0.003 0.000 1.133 214 L CA 1.096 55.932 54.840 -0.006 0.000 0.816 214 L CB -0.337 41.694 42.059 -0.047 0.000 0.933 214 L HN 0.374 nan 8.230 nan 0.000 0.449 215 I N -1.096 119.504 120.570 0.050 0.000 2.867 215 I HA 0.065 4.235 4.170 0.000 0.000 0.265 215 I C 1.684 177.887 176.117 0.143 0.000 1.162 215 I CA 0.915 62.279 61.300 0.107 0.000 1.471 215 I CB 0.060 38.169 38.000 0.181 0.000 1.123 215 I HN 0.380 nan 8.210 nan 0.000 0.440 216 G N 0.713 109.574 108.800 0.102 0.000 2.192 216 G HA2 -0.236 3.724 3.960 0.000 0.000 0.193 216 G HA3 -0.236 3.724 3.960 0.000 0.000 0.193 216 G C 0.909 175.830 174.900 0.035 0.000 0.999 216 G CA 0.248 45.402 45.100 0.090 0.000 0.659 216 G HN 0.246 nan 8.290 nan 0.000 0.503 217 V N -2.103 117.783 119.914 -0.046 0.000 3.573 217 V HA 0.738 4.859 4.120 0.000 0.000 0.270 217 V C 0.917 176.927 176.094 -0.140 0.000 1.221 217 V CA 1.254 63.388 62.300 -0.277 0.000 1.163 217 V CB -0.195 31.035 31.823 -0.988 0.000 0.847 217 V HN 1.919 nan 8.190 nan 0.000 0.468 218 A N 0.138 122.947 122.820 -0.019 0.000 2.594 218 A HA 0.870 5.190 4.320 0.000 0.000 0.291 218 A C -0.754 176.868 177.584 0.064 0.000 1.105 218 A CA -0.041 52.019 52.037 0.039 0.000 0.694 218 A CB 2.104 21.140 19.000 0.059 0.000 1.291 218 A HN 1.210 nan 8.150 nan 0.000 0.410 219 V N -1.250 118.708 119.914 0.074 0.000 2.769 219 V HA 0.834 4.954 4.120 0.000 0.000 0.312 219 V C -2.742 173.412 176.094 0.100 0.000 1.061 219 V CA -2.351 60.003 62.300 0.089 0.000 0.931 219 V CB 1.518 33.382 31.823 0.069 0.000 1.010 219 V HN 0.795 nan 8.190 nan 0.000 0.433 220 P HA 0.305 nan 4.420 nan 0.000 0.268 220 P C -0.999 176.354 177.300 0.089 0.000 1.205 220 P CA 0.003 63.197 63.100 0.157 0.000 0.771 220 P CB 0.666 32.544 31.700 0.296 0.000 0.858 221 K N 3.134 123.586 120.400 0.088 0.000 2.535 221 K HA 0.387 4.707 4.320 0.000 0.000 0.250 221 K C -2.746 173.903 176.600 0.082 0.000 0.948 221 K CA -2.202 54.114 56.287 0.048 0.000 0.796 221 K CB 2.054 34.583 32.500 0.050 0.000 1.216 221 K HN 0.214 nan 8.250 nan 0.000 0.432 222 P HA -0.087 nan 4.420 nan 0.000 0.261 222 P C 0.654 178.084 177.300 0.216 0.000 1.173 222 P CA 1.291 64.494 63.100 0.171 0.000 0.760 222 P CB 0.495 32.220 31.700 0.041 0.000 0.783 223 G N 2.874 111.844 108.800 0.284 0.000 2.217 223 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 223 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 223 G C 0.122 175.096 174.900 0.125 0.000 0.990 223 G CA -0.336 44.866 45.100 0.170 0.000 0.627 223 G HN 0.511 nan 8.290 nan 0.000 0.522 224 I N 2.555 123.205 120.570 0.133 0.000 2.330 224 I HA 0.382 4.552 4.170 0.000 0.000 0.286 224 I C 1.248 177.433 176.117 0.114 0.000 1.025 224 I CA 0.287 61.650 61.300 0.105 0.000 1.197 224 I CB 1.560 39.616 38.000 0.093 0.000 1.358 224 I HN 0.203 nan 8.210 nan 0.000 0.467 225 T N 2.163 116.773 114.554 0.092 0.000 3.129 225 T HA 0.347 4.697 4.350 0.000 0.000 0.267 225 T C 0.100 174.840 174.700 0.067 0.000 1.018 225 T CA -0.314 61.837 62.100 0.085 0.000 0.903 225 T CB -0.218 68.691 68.868 0.068 0.000 1.067 225 T HN 0.355 nan 8.240 nan 0.000 0.549 226 V N -2.257 117.698 119.914 0.068 0.000 3.049 226 V HA 0.632 4.752 4.120 0.000 0.000 0.309 226 V C -1.127 175.012 176.094 0.074 0.000 1.148 226 V CA -1.601 60.737 62.300 0.062 0.000 0.990 226 V CB 1.576 33.429 31.823 0.051 0.000 1.039 226 V HN 0.086 nan 8.190 nan 0.000 0.430 227 N N 1.643 120.393 118.700 0.083 0.000 2.416 227 N HA 0.361 5.101 4.740 0.000 0.000 0.246 227 N C 0.467 176.034 175.510 0.094 0.000 1.260 227 N CA 0.654 53.766 53.050 0.104 0.000 0.897 227 N CB 1.176 39.745 38.487 0.135 0.000 1.110 227 N HN 1.292 nan 8.380 nan 0.000 0.439 228 A N 1.473 124.352 122.820 0.098 0.000 2.540 228 A HA -0.034 4.286 4.320 0.000 0.000 0.239 228 A C 0.747 178.373 177.584 0.071 0.000 1.061 228 A CA 0.014 52.097 52.037 0.078 0.000 0.758 228 A CB -0.044 19.004 19.000 0.080 0.000 0.991 228 A HN 0.661 nan 8.150 nan 0.000 0.502 229 K N 1.872 122.303 120.400 0.051 0.000 2.401 229 K HA 0.279 4.599 4.320 0.000 0.000 0.278 229 K C 0.248 176.867 176.600 0.030 0.000 1.018 229 K CA 0.078 56.392 56.287 0.044 0.000 0.981 229 K CB 0.270 32.790 32.500 0.032 0.000 0.933 229 K HN 0.879 nan 8.250 nan 0.000 0.477 230 R N 2.633 123.155 120.500 0.036 0.000 2.781 230 R HA 0.492 4.832 4.340 0.000 0.000 0.269 230 R C -2.782 173.535 176.300 0.028 0.000 1.025 230 R CA -1.953 54.157 56.100 0.015 0.000 0.914 230 R CB -0.115 30.186 30.300 0.002 0.000 1.236 230 R HN 0.370 nan 8.270 nan 0.000 0.465 231 P HA 0.065 nan 4.420 nan 0.000 0.266 231 P C -1.053 176.274 177.300 0.045 0.000 1.193 231 P CA -0.401 62.714 63.100 0.024 0.000 0.770 231 P CB 0.566 32.274 31.700 0.013 0.000 0.836 232 V N 4.032 123.969 119.914 0.039 0.000 2.376 232 V HA 0.165 4.285 4.120 0.000 0.000 0.287 232 V C -0.154 175.960 176.094 0.033 0.000 1.015 232 V CA -0.823 61.503 62.300 0.043 0.000 0.834 232 V CB 1.364 33.210 31.823 0.038 0.000 1.001 232 V HN 0.404 nan 8.190 nan 0.000 0.428 233 L N 6.531 127.775 121.223 0.035 0.000 2.360 233 L HA 0.373 4.713 4.340 0.000 0.000 0.276 233 L C 0.379 177.260 176.870 0.019 0.000 1.121 233 L CA 0.336 55.192 54.840 0.026 0.000 0.845 233 L CB 0.286 42.361 42.059 0.027 0.000 1.143 233 L HN 0.539 nan 8.230 nan 0.000 0.452 234 K N 4.408 124.818 120.400 0.017 0.000 2.185 234 K HA 0.615 4.935 4.320 0.000 0.000 0.271 234 K C -0.246 176.361 176.600 0.012 0.000 1.013 234 K CA -0.433 55.862 56.287 0.014 0.000 0.943 234 K CB 0.908 33.417 32.500 0.015 0.000 0.998 234 K HN 0.794 nan 8.250 nan 0.000 0.468 235 A N 1.456 124.282 122.820 0.009 0.000 2.302 235 A HA 0.081 4.401 4.320 0.000 0.000 0.285 235 A C 0.850 178.443 177.584 0.016 0.000 1.105 235 A CA -0.466 51.575 52.037 0.008 0.000 0.816 235 A CB 0.541 19.542 19.000 0.002 0.000 1.067 235 A HN 0.905 nan 8.150 nan 0.000 0.489 236 N N 0.032 118.745 118.700 0.022 0.000 2.188 236 N HA -0.085 4.655 4.740 0.000 0.000 0.184 236 N C 0.662 176.188 175.510 0.027 0.000 1.018 236 N CA 1.458 54.525 53.050 0.029 0.000 0.858 236 N CB 0.032 38.545 38.487 0.043 0.000 0.989 236 N HN 0.603 nan 8.380 nan 0.000 0.426 237 R N 0.256 120.771 120.500 0.025 0.000 2.734 237 R HA 0.262 4.602 4.340 0.000 0.000 0.268 237 R C -2.458 173.853 176.300 0.019 0.000 1.785 237 R CA -1.267 54.847 56.100 0.024 0.000 1.461 237 R CB 0.968 31.286 30.300 0.030 0.000 1.308 237 R HN 0.264 nan 8.270 nan 0.000 0.586 238 P HA 0.093 nan 4.420 nan 0.000 0.277 238 P C 0.327 177.635 177.300 0.013 0.000 1.276 238 P CA -0.249 62.858 63.100 0.011 0.000 0.788 238 P CB 0.666 32.372 31.700 0.010 0.000 1.114 239 V N 0.000 119.922 119.914 0.013 0.000 2.409 239 V HA 0.000 4.120 4.120 0.000 0.000 0.244 239 V CA 0.000 62.311 62.300 0.018 0.000 1.235 239 V CB 0.000 31.835 31.823 0.020 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556