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 3ak8_1_I DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.016 0.000 1.280 13 N CA 0.000 53.059 53.050 0.014 0.000 0.885 13 N CB 0.000 38.496 38.487 0.015 0.000 1.341 14 L N 1.478 122.711 121.223 0.016 0.000 2.461 14 L HA 0.301 4.629 4.340 -0.020 0.000 0.272 14 L C 0.734 177.620 176.870 0.027 0.000 1.197 14 L CA -0.222 54.626 54.840 0.013 0.000 0.836 14 L CB 0.432 42.494 42.059 0.005 0.000 1.105 14 L HN 0.273 nan 8.230 nan 0.000 0.477 15 L N 2.065 123.301 121.223 0.022 0.000 2.436 15 L HA 0.146 4.474 4.340 -0.020 0.000 0.265 15 L C -0.150 176.753 176.870 0.055 0.000 1.168 15 L CA -0.344 54.523 54.840 0.045 0.000 0.815 15 L CB 0.256 42.332 42.059 0.028 0.000 1.109 15 L HN 0.411 nan 8.230 nan 0.000 0.462 16 Y N 1.628 121.925 120.300 -0.005 0.000 2.526 16 Y HA 0.210 4.748 4.550 -0.019 0.000 0.330 16 Y C 0.253 176.148 175.900 -0.007 0.000 1.156 16 Y CA 0.372 58.468 58.100 -0.006 0.000 1.419 16 Y CB 0.822 39.279 38.460 -0.005 0.000 1.250 16 Y HN 0.541 nan 8.280 nan 0.000 0.540 17 T N 5.604 119.617 114.554 -0.902 0.000 2.894 17 T HA 0.364 4.702 4.350 -0.020 0.000 0.309 17 T C 0.447 174.592 174.700 -0.926 0.000 1.208 17 T CA -0.837 60.767 62.100 -0.826 0.000 1.016 17 T CB 1.277 69.946 68.868 -0.331 0.000 1.192 17 T HN 0.805 nan 8.240 nan 0.000 0.491 18 R N 1.389 121.548 120.500 -0.567 0.000 2.280 18 R HA 0.101 4.429 4.340 -0.020 0.000 0.207 18 R C 0.945 177.144 176.300 -0.167 0.000 1.043 18 R CA -0.014 55.931 56.100 -0.259 0.000 1.006 18 R CB -0.095 30.150 30.300 -0.092 0.000 0.885 18 R HN 0.457 nan 8.270 nan 0.000 0.467 19 N N 2.616 121.209 118.700 -0.179 0.000 2.411 19 N HA -0.107 4.621 4.740 -0.020 0.000 0.265 19 N C -0.274 175.173 175.510 -0.105 0.000 1.266 19 N CA 0.522 53.501 53.050 -0.119 0.000 0.889 19 N CB 0.797 39.215 38.487 -0.114 0.000 1.069 19 N HN 0.169 nan 8.380 nan 0.000 0.476 20 D N 2.620 122.978 120.400 -0.070 0.000 2.427 20 D HA 0.025 4.653 4.640 -0.020 0.000 0.224 20 D C 0.128 176.402 176.300 -0.042 0.000 1.157 20 D CA -0.353 53.617 54.000 -0.051 0.000 0.828 20 D CB -0.311 40.469 40.800 -0.033 0.000 0.974 20 D HN 0.082 nan 8.370 nan 0.000 0.498 21 V N 1.805 121.689 119.914 -0.049 0.000 2.788 21 V HA 0.033 4.141 4.120 -0.020 0.000 0.307 21 V C 1.264 177.338 176.094 -0.034 0.000 1.069 21 V CA -0.062 62.213 62.300 -0.041 0.000 1.173 21 V CB 0.596 32.391 31.823 -0.048 0.000 0.925 21 V HN 0.495 nan 8.190 nan 0.000 0.492 22 S N 3.209 118.894 115.700 -0.024 0.000 2.573 22 S HA 0.019 4.477 4.470 -0.020 0.000 0.277 22 S C 1.139 175.730 174.600 -0.016 0.000 1.346 22 S CA 0.341 58.531 58.200 -0.016 0.000 1.034 22 S CB 0.580 63.773 63.200 -0.011 0.000 0.879 22 S HN 0.866 nan 8.310 nan 0.000 0.528 23 E N 1.248 121.443 120.200 -0.009 0.000 2.097 23 E HA -0.215 4.123 4.350 -0.020 0.000 0.196 23 E C 2.025 178.622 176.600 -0.006 0.000 1.000 23 E CA 1.539 57.935 56.400 -0.006 0.000 0.804 23 E CB -0.356 29.346 29.700 0.003 0.000 0.740 23 E HN 0.779 nan 8.360 nan 0.000 0.454 24 S N 0.147 115.844 115.700 -0.004 0.000 2.355 24 S HA -0.154 4.304 4.470 -0.020 0.000 0.222 24 S C 1.558 176.155 174.600 -0.005 0.000 1.031 24 S CA 1.538 59.737 58.200 -0.003 0.000 0.993 24 S CB -0.241 62.959 63.200 -0.001 0.000 0.859 24 S HN 0.279 nan 8.310 nan 0.000 0.453 25 D N 1.039 121.434 120.400 -0.009 0.000 2.144 25 D HA -0.027 4.601 4.640 -0.020 0.000 0.200 25 D C 2.078 178.368 176.300 -0.017 0.000 0.978 25 D CA 0.988 54.981 54.000 -0.013 0.000 0.833 25 D CB -0.227 40.562 40.800 -0.018 0.000 0.961 25 D HN 0.472 nan 8.370 nan 0.000 0.470 26 K N 0.683 121.071 120.400 -0.021 0.000 2.032 26 K HA -0.119 4.189 4.320 -0.020 0.000 0.209 26 K C 2.114 178.705 176.600 -0.015 0.000 1.048 26 K CA 1.050 57.322 56.287 -0.025 0.000 0.927 26 K CB 0.035 32.518 32.500 -0.029 0.000 0.712 26 K HN 0.064 nan 8.250 nan 0.000 0.441 27 K N 0.361 120.757 120.400 -0.008 0.000 2.026 27 K HA -0.122 4.186 4.320 -0.020 0.000 0.208 27 K C 2.270 178.872 176.600 0.005 0.000 1.048 27 K CA 1.318 57.605 56.287 -0.001 0.000 0.929 27 K CB -0.182 32.319 32.500 0.002 0.000 0.713 27 K HN 0.143 nan 8.250 nan 0.000 0.439 28 A N 0.920 123.743 122.820 0.005 0.000 1.902 28 A HA -0.146 4.162 4.320 -0.020 0.000 0.217 28 A C 2.216 179.814 177.584 0.022 0.000 1.181 28 A CA 2.013 54.058 52.037 0.013 0.000 0.623 28 A CB -0.854 18.153 19.000 0.012 0.000 0.818 28 A HN 0.262 nan 8.150 nan 0.000 0.443 29 T N -0.454 114.107 114.554 0.011 0.000 2.812 29 T HA -0.078 4.260 4.350 -0.020 0.000 0.264 29 T C 1.871 176.580 174.700 0.016 0.000 1.042 29 T CA 1.379 63.484 62.100 0.009 0.000 1.140 29 T CB -0.384 68.465 68.868 -0.032 0.000 0.870 29 T HN 0.142 nan 8.240 nan 0.000 0.445 30 V N 1.669 121.586 119.914 0.004 0.000 2.332 30 V HA -0.187 3.921 4.120 -0.020 0.000 0.248 30 V C 2.613 178.724 176.094 0.028 0.000 1.055 30 V CA 2.016 64.321 62.300 0.008 0.000 1.038 30 V CB -0.598 31.225 31.823 -0.001 0.000 0.651 30 V HN 0.448 nan 8.190 nan 0.000 0.450 31 E N 0.434 120.652 120.200 0.030 0.000 2.072 31 E HA -0.179 4.159 4.350 -0.020 0.000 0.191 31 E C 2.039 178.671 176.600 0.055 0.000 0.985 31 E CA 1.456 57.877 56.400 0.034 0.000 0.801 31 E CB -0.369 29.346 29.700 0.025 0.000 0.750 31 E HN 0.563 nan 8.360 nan 0.000 0.452 32 L N -0.086 121.189 121.223 0.088 0.000 2.046 32 L HA -0.162 4.166 4.340 -0.020 0.000 0.208 32 L C 2.536 179.541 176.870 0.225 0.000 1.077 32 L CA 0.968 55.896 54.840 0.147 0.000 0.747 32 L CB -0.439 41.774 42.059 0.255 0.000 0.896 32 L HN 0.219 nan 8.230 nan 0.000 0.432 33 L N -0.490 120.867 121.223 0.224 0.000 2.056 33 L HA -0.181 4.147 4.340 -0.020 0.000 0.207 33 L C 2.374 179.302 176.870 0.096 0.000 1.078 33 L CA 0.995 55.955 54.840 0.200 0.000 0.749 33 L CB -0.568 41.528 42.059 0.062 0.000 0.901 33 L HN 0.311 nan 8.230 nan 0.000 0.433 34 N N 0.041 118.776 118.700 0.058 0.000 2.244 34 N HA -0.125 4.603 4.740 -0.020 0.000 0.183 34 N C 1.921 177.451 175.510 0.034 0.000 1.016 34 N CA 0.969 54.041 53.050 0.036 0.000 0.866 34 N CB -0.100 38.403 38.487 0.027 0.000 0.980 34 N HN 0.293 nan 8.380 nan 0.000 0.430 35 R N 0.561 121.079 120.500 0.030 0.000 2.081 35 R HA -0.055 4.273 4.340 -0.020 0.000 0.235 35 R C 1.939 178.251 176.300 0.019 0.000 1.131 35 R CA 0.980 57.089 56.100 0.015 0.000 0.960 35 R CB -0.067 30.229 30.300 -0.008 0.000 0.856 35 R HN 0.278 nan 8.270 nan 0.000 0.436 36 Q N 0.234 120.034 119.800 0.000 0.000 2.079 36 Q HA -0.078 4.250 4.340 -0.020 0.000 0.200 36 Q C 2.349 178.388 176.000 0.065 0.000 0.974 36 Q CA 1.086 56.894 55.803 0.008 0.000 0.840 36 Q CB -0.429 28.217 28.738 -0.153 0.000 0.898 36 Q HN 0.182 nan 8.270 nan 0.000 0.430 37 V N 1.387 121.311 119.914 0.016 0.000 2.324 37 V HA -0.271 3.837 4.120 -0.020 0.000 0.250 37 V C 2.345 178.498 176.094 0.098 0.000 1.060 37 V CA 1.602 63.924 62.300 0.038 0.000 1.042 37 V CB -0.565 31.270 31.823 0.020 0.000 0.650 37 V HN 0.257 nan 8.190 nan 0.000 0.450 38 I N 0.291 120.907 120.570 0.078 0.000 2.179 38 I HA -0.313 3.845 4.170 -0.020 0.000 0.242 38 I C 2.801 178.967 176.117 0.083 0.000 1.088 38 I CA 2.100 63.440 61.300 0.068 0.000 1.357 38 I CB -0.398 37.629 38.000 0.045 0.000 1.051 38 I HN 0.502 nan 8.210 nan 0.000 0.409 39 Q N 0.073 119.936 119.800 0.105 0.000 2.230 39 Q HA -0.161 4.167 4.340 -0.020 0.000 0.202 39 Q C 2.070 178.109 176.000 0.064 0.000 0.963 39 Q CA 1.406 57.249 55.803 0.067 0.000 0.866 39 Q CB -0.475 28.283 28.738 0.034 0.000 0.931 39 Q HN 0.312 nan 8.270 nan 0.000 0.452 40 F N 1.401 121.319 119.950 -0.054 0.000 2.186 40 F HA -0.010 4.505 4.527 -0.020 0.000 0.299 40 F C 2.033 177.810 175.800 -0.038 0.000 1.090 40 F CA 0.701 58.670 58.000 -0.051 0.000 1.307 40 F CB -0.129 38.865 39.000 -0.009 0.000 1.019 40 F HN 0.020 nan 8.300 nan 0.000 0.489 41 I N -0.407 120.258 120.570 0.158 0.000 2.202 41 I HA -0.283 3.875 4.170 -0.020 0.000 0.242 41 I C 2.231 178.361 176.117 0.022 0.000 1.091 41 I CA 1.617 62.964 61.300 0.078 0.000 1.368 41 I CB -0.414 37.627 38.000 0.068 0.000 1.058 41 I HN 0.019 nan 8.210 nan 0.000 0.410 42 D N 0.920 121.327 120.400 0.012 0.000 2.117 42 D HA -0.195 4.433 4.640 -0.020 0.000 0.197 42 D C 2.021 178.281 176.300 -0.066 0.000 0.987 42 D CA 1.145 55.136 54.000 -0.014 0.000 0.829 42 D CB -0.030 40.767 40.800 -0.004 0.000 0.961 42 D HN 0.109 nan 8.370 nan 0.000 0.460 43 L N 0.047 121.193 121.223 -0.128 0.000 2.141 43 L HA -0.065 4.263 4.340 -0.020 0.000 0.209 43 L C 2.255 179.014 176.870 -0.184 0.000 1.094 43 L CA 1.297 55.998 54.840 -0.231 0.000 0.763 43 L CB -0.443 41.338 42.059 -0.464 0.000 0.908 43 L HN -0.087 nan 8.230 nan 0.000 0.437 44 S N -0.688 114.941 115.700 -0.117 0.000 2.368 44 S HA -0.108 4.350 4.470 -0.020 0.000 0.224 44 S C 1.867 176.396 174.600 -0.119 0.000 1.029 44 S CA 1.439 59.589 58.200 -0.084 0.000 0.988 44 S CB -0.312 62.876 63.200 -0.019 0.000 0.838 44 S HN 0.421 nan 8.310 nan 0.000 0.462 45 L N 0.723 121.890 121.223 -0.094 0.000 2.072 45 L HA -0.010 4.318 4.340 -0.020 0.000 0.205 45 L C 2.205 178.965 176.870 -0.183 0.000 1.079 45 L CA 1.028 55.808 54.840 -0.101 0.000 0.752 45 L CB -0.569 41.474 42.059 -0.026 0.000 0.906 45 L HN 0.264 nan 8.230 nan 0.000 0.436 46 I N -0.281 120.179 120.570 -0.183 0.000 2.286 46 I HA -0.277 3.881 4.170 -0.020 0.000 0.248 46 I C 2.516 178.400 176.117 -0.389 0.000 1.115 46 I CA 1.402 62.509 61.300 -0.321 0.000 1.392 46 I CB -0.376 37.491 38.000 -0.222 0.000 1.065 46 I HN 0.263 nan 8.210 nan 0.000 0.418 47 T N 0.491 114.902 114.554 -0.238 0.000 2.684 47 T HA -0.171 4.167 4.350 -0.020 0.000 0.267 47 T C 2.004 176.469 174.700 -0.392 0.000 1.036 47 T CA 1.140 63.127 62.100 -0.189 0.000 1.148 47 T CB -0.069 68.767 68.868 -0.052 0.000 0.863 47 T HN 0.180 nan 8.240 nan 0.000 0.436 48 K N 0.792 120.864 120.400 -0.547 0.000 2.057 48 K HA -0.036 4.272 4.320 -0.020 0.000 0.206 48 K C 2.468 178.393 176.600 -1.125 0.000 1.050 48 K CA 1.064 56.759 56.287 -0.988 0.000 0.935 48 K CB -0.451 31.404 32.500 -1.074 0.000 0.715 48 K HN 0.263 nan 8.250 nan 0.000 0.439 49 Q N 1.026 120.418 119.800 -0.680 0.000 2.077 49 Q HA -0.154 4.174 4.340 -0.020 0.000 0.206 49 Q C 1.814 177.705 176.000 -0.181 0.000 0.989 49 Q CA 2.402 58.052 55.803 -0.254 0.000 0.853 49 Q CB -0.415 28.210 28.738 -0.188 0.000 0.907 49 Q HN 0.278 nan 8.270 nan 0.000 0.418 50 A N -0.767 121.852 122.820 -0.335 0.000 1.898 50 A HA -0.186 4.122 4.320 -0.020 0.000 0.216 50 A C 2.005 179.398 177.584 -0.317 0.000 1.181 50 A CA 1.725 53.588 52.037 -0.290 0.000 0.620 50 A CB -1.109 17.809 19.000 -0.136 0.000 0.819 50 A HN 0.788 nan 8.150 nan 0.000 0.442 51 H N -2.310 116.533 119.070 -0.378 0.000 2.387 51 H HA -0.186 4.357 4.556 -0.021 0.000 0.299 51 H C 1.746 177.097 175.328 0.040 0.000 1.090 51 H CA 1.976 57.853 56.048 -0.285 0.000 1.332 51 H CB -0.200 29.254 29.762 -0.514 0.000 1.386 51 H HN 0.587 nan 8.280 nan 0.000 0.516 52 W N 0.763 122.090 121.300 0.044 0.000 2.418 52 W HA 0.032 4.683 4.660 -0.015 0.000 0.292 52 W C 0.952 177.495 176.519 0.040 0.000 1.213 52 W CA 0.480 57.851 57.345 0.043 0.000 1.283 52 W CB -0.390 29.129 29.460 0.099 0.000 1.119 52 W HN 0.372 nan 8.180 nan 0.000 0.542 53 N N 0.123 118.953 118.700 0.218 0.000 2.238 53 N HA 0.074 4.802 4.740 -0.020 0.000 0.222 53 N C 0.302 175.884 175.510 0.121 0.000 1.133 53 N CA 0.130 53.295 53.050 0.193 0.000 0.854 53 N CB 0.168 38.813 38.487 0.265 0.000 1.041 53 N HN 0.194 nan 8.380 nan 0.000 0.510 54 M N 0.340 119.953 119.600 0.022 0.000 2.409 54 M HA 0.542 5.010 4.480 -0.020 0.000 0.329 54 M C -0.303 176.120 176.300 0.205 0.000 1.180 54 M CA -0.579 54.797 55.300 0.127 0.000 1.053 54 M CB 1.855 34.476 32.600 0.036 0.000 1.586 54 M HN -0.109 nan 8.290 nan 0.000 0.461 55 R N 1.102 121.709 120.500 0.179 0.000 2.663 55 R HA 0.930 5.258 4.340 -0.020 0.000 0.267 55 R C -0.710 175.638 176.300 0.081 0.000 1.038 55 R CA -0.491 55.604 56.100 -0.007 0.000 0.886 55 R CB 1.347 31.557 30.300 -0.149 0.000 1.249 55 R HN 1.239 nan 8.270 nan 0.000 0.463 56 G N 0.341 109.167 108.800 0.044 0.000 2.316 56 G HA2 0.337 4.285 3.960 -0.020 0.000 0.349 56 G HA3 0.337 4.285 3.960 -0.020 0.000 0.349 56 G C -1.081 173.873 174.900 0.090 0.000 1.274 56 G CA -0.503 44.634 45.100 0.061 0.000 1.018 56 G HN 0.931 nan 8.290 nan 0.000 0.486 57 A N -0.201 122.658 122.820 0.064 0.000 2.540 57 A HA 0.481 4.789 4.320 -0.020 0.000 0.239 57 A C 1.311 178.934 177.584 0.065 0.000 1.061 57 A CA 1.755 53.824 52.037 0.053 0.000 0.758 57 A CB -0.213 18.805 19.000 0.031 0.000 0.991 57 A HN 2.551 nan 8.150 nan 0.000 0.502 58 N N -0.043 118.689 118.700 0.053 0.000 2.776 58 N HA -0.237 4.491 4.740 -0.020 0.000 0.250 58 N C 0.029 175.560 175.510 0.034 0.000 1.112 58 N CA 1.467 54.529 53.050 0.020 0.000 0.733 58 N CB -1.915 36.562 38.487 -0.017 0.000 1.097 58 N HN 0.816 nan 8.380 nan 0.000 0.558 59 F N 0.542 120.469 119.950 -0.038 0.000 2.075 59 F HA -0.028 4.488 4.527 -0.018 0.000 0.297 59 F C 2.028 177.804 175.800 -0.039 0.000 1.113 59 F CA 1.832 59.805 58.000 -0.044 0.000 1.218 59 F CB -0.531 38.428 39.000 -0.067 0.000 0.984 59 F HN 0.194 nan 8.300 nan 0.000 0.472 60 I N 0.952 121.373 120.570 -0.248 0.000 2.252 60 I HA -0.077 4.081 4.170 -0.020 0.000 0.245 60 I C 2.366 178.300 176.117 -0.305 0.000 1.102 60 I CA 1.645 62.696 61.300 -0.415 0.000 1.385 60 I CB -1.129 36.833 38.000 -0.064 0.000 1.064 60 I HN 0.226 nan 8.210 nan 0.000 0.414 61 A N -0.528 122.169 122.820 -0.205 0.000 1.930 61 A HA -0.102 4.206 4.320 -0.020 0.000 0.217 61 A C 2.350 179.784 177.584 -0.251 0.000 1.175 61 A CA 1.884 53.804 52.037 -0.195 0.000 0.627 61 A CB -1.102 17.801 19.000 -0.161 0.000 0.815 61 A HN 0.298 nan 8.150 nan 0.000 0.443 62 V N -0.494 119.266 119.914 -0.257 0.000 2.358 62 V HA -0.259 3.849 4.120 -0.020 0.000 0.246 62 V C 2.448 178.357 176.094 -0.309 0.000 1.047 62 V CA 2.422 64.560 62.300 -0.270 0.000 1.035 62 V CB -1.030 30.683 31.823 -0.185 0.000 0.658 62 V HN 0.850 nan 8.190 nan 0.000 0.452 63 H N 0.842 119.606 119.070 -0.510 0.000 2.290 63 H HA -0.196 4.348 4.556 -0.020 0.000 0.298 63 H C 2.279 177.469 175.328 -0.231 0.000 1.087 63 H CA 2.436 58.183 56.048 -0.502 0.000 1.291 63 H CB -0.024 29.085 29.762 -1.089 0.000 1.369 63 H HN 0.521 nan 8.280 nan 0.000 0.492 64 E N -0.238 119.803 120.200 -0.266 0.000 2.106 64 E HA -0.180 4.158 4.350 -0.020 0.000 0.192 64 E C 2.367 178.771 176.600 -0.327 0.000 0.984 64 E CA 1.004 57.259 56.400 -0.242 0.000 0.806 64 E CB -0.126 29.488 29.700 -0.145 0.000 0.750 64 E HN 0.561 nan 8.360 nan 0.000 0.458 65 M N 0.809 120.170 119.600 -0.397 0.000 2.117 65 M HA -0.184 4.284 4.480 -0.020 0.000 0.262 65 M C 2.007 177.744 176.300 -0.938 0.000 1.065 65 M CA 1.489 56.444 55.300 -0.574 0.000 1.114 65 M CB 0.023 32.276 32.600 -0.578 0.000 1.361 65 M HN 0.107 nan 8.290 nan 0.000 0.408 66 L N -0.122 120.616 121.223 -0.808 0.000 2.141 66 L HA -0.210 4.118 4.340 -0.020 0.000 0.209 66 L C 1.967 178.484 176.870 -0.590 0.000 1.094 66 L CA 1.174 55.550 54.840 -0.774 0.000 0.763 66 L CB -0.827 40.953 42.059 -0.465 0.000 0.908 66 L HN 0.336 nan 8.230 nan 0.000 0.437 67 D N 0.199 120.259 120.400 -0.565 0.000 2.117 67 D HA -0.151 4.477 4.640 -0.020 0.000 0.197 67 D C 2.148 178.266 176.300 -0.305 0.000 0.987 67 D CA 1.440 55.138 54.000 -0.503 0.000 0.829 67 D CB -0.045 40.512 40.800 -0.405 0.000 0.961 67 D HN 0.223 nan 8.370 nan 0.000 0.460 68 G N -0.851 107.785 108.800 -0.272 0.000 2.422 68 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.218 68 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.218 68 G C 1.271 176.147 174.900 -0.040 0.000 1.140 68 G CA 0.226 45.255 45.100 -0.119 0.000 0.775 68 G HN 0.186 nan 8.290 nan 0.000 0.545 69 F N 1.364 121.062 119.950 -0.419 0.000 2.134 69 F HA 0.002 4.523 4.527 -0.009 0.000 0.299 69 F C 2.618 178.283 175.800 -0.225 0.000 1.097 69 F CA 0.995 58.641 58.000 -0.589 0.000 1.264 69 F CB -0.980 37.664 39.000 -0.592 0.000 1.001 69 F HN 0.143 nan 8.300 nan 0.000 0.479 70 R N 0.691 121.184 120.500 -0.013 0.000 2.083 70 R HA -0.148 4.180 4.340 -0.020 0.000 0.237 70 R C 1.970 178.273 176.300 0.006 0.000 1.137 70 R CA 2.401 58.475 56.100 -0.043 0.000 0.951 70 R CB -1.308 28.884 30.300 -0.180 0.000 0.851 70 R HN 0.197 nan 8.270 nan 0.000 0.434 71 T N 0.294 114.844 114.554 -0.006 0.000 2.746 71 T HA -0.080 4.258 4.350 -0.020 0.000 0.267 71 T C 1.807 176.549 174.700 0.070 0.000 1.039 71 T CA 1.555 63.666 62.100 0.018 0.000 1.142 71 T CB -0.522 68.347 68.868 0.002 0.000 0.866 71 T HN 0.457 nan 8.240 nan 0.000 0.444 72 A N 1.046 123.949 122.820 0.140 0.000 1.930 72 A HA 0.105 4.413 4.320 -0.020 0.000 0.217 72 A C 2.298 180.067 177.584 0.308 0.000 1.175 72 A CA 0.932 53.105 52.037 0.227 0.000 0.627 72 A CB -0.732 18.564 19.000 0.492 0.000 0.815 72 A HN 0.460 nan 8.150 nan 0.000 0.443 73 L N -0.717 120.708 121.223 0.336 0.000 2.046 73 L HA -0.158 4.170 4.340 -0.020 0.000 0.208 73 L C 2.751 179.805 176.870 0.307 0.000 1.077 73 L CA 1.777 56.845 54.840 0.380 0.000 0.747 73 L CB -0.931 41.242 42.059 0.191 0.000 0.896 73 L HN 0.330 nan 8.230 nan 0.000 0.432 74 T N -1.251 113.400 114.554 0.162 0.000 2.788 74 T HA -0.225 4.113 4.350 -0.020 0.000 0.268 74 T C 1.472 176.211 174.700 0.066 0.000 1.044 74 T CA 1.728 63.889 62.100 0.101 0.000 1.139 74 T CB -0.252 68.647 68.868 0.051 0.000 0.867 74 T HN 0.370 nan 8.240 nan 0.000 0.454 75 D N 0.415 120.829 120.400 0.023 0.000 2.117 75 D HA -0.151 4.477 4.640 -0.020 0.000 0.197 75 D C 2.065 178.310 176.300 -0.093 0.000 0.987 75 D CA 1.054 55.011 54.000 -0.071 0.000 0.829 75 D CB -0.027 40.681 40.800 -0.152 0.000 0.961 75 D HN 0.411 nan 8.370 nan 0.000 0.460 76 H N -0.408 118.706 119.070 0.074 0.000 2.357 76 H HA -0.043 4.504 4.556 -0.015 0.000 0.301 76 H C 2.299 177.563 175.328 -0.107 0.000 1.082 76 H CA 1.515 57.562 56.048 -0.002 0.000 1.342 76 H CB -0.427 29.373 29.762 0.063 0.000 1.389 76 H HN 0.321 nan 8.280 nan 0.000 0.511 77 L N 0.056 121.318 121.223 0.064 0.000 2.156 77 L HA 0.004 4.332 4.340 -0.020 0.000 0.208 77 L C 1.618 178.480 176.870 -0.013 0.000 1.095 77 L CA 1.591 56.411 54.840 -0.033 0.000 0.770 77 L CB -0.385 41.725 42.059 0.085 0.000 0.914 77 L HN -0.179 nan 8.230 nan 0.000 0.439 78 D N 0.483 120.887 120.400 0.007 0.000 2.117 78 D HA -0.156 4.472 4.640 -0.020 0.000 0.197 78 D C 2.146 178.431 176.300 -0.025 0.000 0.987 78 D CA 2.018 56.014 54.000 -0.007 0.000 0.829 78 D CB -0.363 40.433 40.800 -0.007 0.000 0.961 78 D HN 0.439 nan 8.370 nan 0.000 0.460 79 T N 0.657 115.192 114.554 -0.031 0.000 2.746 79 T HA -0.112 4.226 4.350 -0.020 0.000 0.267 79 T C 2.135 176.798 174.700 -0.061 0.000 1.039 79 T CA 0.966 63.041 62.100 -0.042 0.000 1.142 79 T CB -0.139 68.711 68.868 -0.029 0.000 0.866 79 T HN 0.154 nan 8.240 nan 0.000 0.444 80 M N 0.869 120.427 119.600 -0.070 0.000 2.117 80 M HA -0.039 4.429 4.480 -0.020 0.000 0.262 80 M C 2.854 179.120 176.300 -0.057 0.000 1.065 80 M CA 1.568 56.819 55.300 -0.082 0.000 1.114 80 M CB -0.488 32.063 32.600 -0.083 0.000 1.361 80 M HN 0.309 nan 8.290 nan 0.000 0.408 81 A N 1.198 123.994 122.820 -0.039 0.000 1.877 81 A HA -0.220 4.088 4.320 -0.020 0.000 0.216 81 A C 1.957 179.523 177.584 -0.030 0.000 1.186 81 A CA 2.024 54.047 52.037 -0.024 0.000 0.620 81 A CB -0.912 18.081 19.000 -0.012 0.000 0.822 81 A HN 0.693 nan 8.150 nan 0.000 0.443 82 E N -0.554 119.625 120.200 -0.035 0.000 2.106 82 E HA -0.253 4.085 4.350 -0.020 0.000 0.192 82 E C 2.046 178.616 176.600 -0.050 0.000 0.984 82 E CA 1.323 57.701 56.400 -0.037 0.000 0.806 82 E CB -0.290 29.389 29.700 -0.036 0.000 0.750 82 E HN 0.406 nan 8.360 nan 0.000 0.458 83 R N 1.396 121.856 120.500 -0.066 0.000 2.081 83 R HA -0.053 4.275 4.340 -0.020 0.000 0.235 83 R C 2.248 178.505 176.300 -0.072 0.000 1.131 83 R CA 1.812 57.861 56.100 -0.084 0.000 0.960 83 R CB -0.869 29.355 30.300 -0.127 0.000 0.856 83 R HN 0.309 nan 8.270 nan 0.000 0.436 84 A N 0.074 122.860 122.820 -0.056 0.000 1.902 84 A HA -0.130 4.178 4.320 -0.020 0.000 0.217 84 A C 2.253 179.816 177.584 -0.035 0.000 1.181 84 A CA 1.951 53.964 52.037 -0.039 0.000 0.623 84 A CB -0.939 18.049 19.000 -0.021 0.000 0.818 84 A HN 0.319 nan 8.150 nan 0.000 0.443 85 V N -2.606 117.288 119.914 -0.032 0.000 2.591 85 V HA -0.226 3.882 4.120 -0.020 0.000 0.249 85 V C 2.071 178.142 176.094 -0.039 0.000 1.053 85 V CA 2.006 64.289 62.300 -0.028 0.000 1.068 85 V CB -1.235 30.576 31.823 -0.020 0.000 0.689 85 V HN 0.569 nan 8.190 nan 0.000 0.462 86 Q N 0.487 120.258 119.800 -0.047 0.000 2.181 86 Q HA -0.033 4.295 4.340 -0.020 0.000 0.205 86 Q C 2.012 177.972 176.000 -0.067 0.000 0.980 86 Q CA 1.981 57.749 55.803 -0.058 0.000 0.862 86 Q CB -0.332 28.369 28.738 -0.062 0.000 0.905 86 Q HN 0.640 nan 8.270 nan 0.000 0.429 87 L N -1.186 120.000 121.223 -0.062 0.000 2.612 87 L HA 0.174 4.502 4.340 -0.020 0.000 0.230 87 L C 1.027 177.864 176.870 -0.055 0.000 1.140 87 L CA 0.365 55.167 54.840 -0.062 0.000 0.896 87 L CB 0.130 42.156 42.059 -0.056 0.000 1.065 87 L HN 0.425 nan 8.230 nan 0.000 0.447 88 G N -0.459 108.311 108.800 -0.050 0.000 2.176 88 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.232 88 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.232 88 G C 0.537 175.425 174.900 -0.018 0.000 0.986 88 G CA -0.255 44.823 45.100 -0.037 0.000 0.643 88 G HN 0.495 nan 8.290 nan 0.000 0.522 89 G N -1.069 107.719 108.800 -0.019 0.000 2.580 89 G HA2 0.603 4.551 3.960 -0.020 0.000 0.278 89 G HA3 0.603 4.551 3.960 -0.020 0.000 0.278 89 G C -0.163 174.734 174.900 -0.005 0.000 1.212 89 G CA 0.093 45.187 45.100 -0.010 0.000 0.939 89 G HN 0.938 nan 8.290 nan 0.000 0.513 90 V N 0.730 120.644 119.914 0.000 0.000 2.370 90 V HA 0.558 4.666 4.120 -0.020 0.000 0.283 90 V C 0.713 176.809 176.094 0.004 0.000 1.023 90 V CA -0.780 61.521 62.300 0.003 0.000 0.857 90 V CB 0.959 32.786 31.823 0.007 0.000 0.985 90 V HN 1.010 nan 8.190 nan 0.000 0.443 91 A N 6.622 129.444 122.820 0.002 0.000 2.450 91 A HA 0.658 4.966 4.320 -0.020 0.000 0.255 91 A C -0.399 177.192 177.584 0.011 0.000 1.096 91 A CA -0.102 51.938 52.037 0.005 0.000 0.778 91 A CB -0.046 18.954 19.000 0.001 0.000 1.031 91 A HN 0.819 nan 8.150 nan 0.000 0.494 92 L N 3.122 124.354 121.223 0.015 0.000 2.294 92 L HA 0.591 4.919 4.340 -0.020 0.000 0.283 92 L C 0.955 177.839 176.870 0.023 0.000 1.015 92 L CA -0.080 54.771 54.840 0.018 0.000 0.831 92 L CB 1.818 43.889 42.059 0.019 0.000 1.217 92 L HN 0.868 nan 8.230 nan 0.000 0.420 93 G N 0.639 109.454 108.800 0.024 0.000 4.530 93 G HA2 0.107 4.055 3.960 -0.020 0.000 0.284 93 G HA3 0.107 4.055 3.960 -0.020 0.000 0.284 93 G C 0.256 175.173 174.900 0.029 0.000 1.008 93 G CA -0.001 45.116 45.100 0.029 0.000 0.770 93 G HN 0.500 nan 8.290 nan 0.000 0.424 94 T N -2.796 111.774 114.554 0.026 0.000 2.882 94 T HA 0.359 4.697 4.350 -0.020 0.000 0.287 94 T C 1.590 176.308 174.700 0.029 0.000 1.014 94 T CA 0.421 62.536 62.100 0.026 0.000 1.049 94 T CB 1.622 70.504 68.868 0.023 0.000 1.001 94 T HN -0.139 nan 8.240 nan 0.000 0.525 95 T N 1.639 116.211 114.554 0.030 0.000 2.699 95 T HA -0.174 4.164 4.350 -0.020 0.000 0.268 95 T C 2.025 176.742 174.700 0.029 0.000 1.036 95 T CA 1.906 64.026 62.100 0.032 0.000 1.147 95 T CB -0.386 68.503 68.868 0.034 0.000 0.862 95 T HN 0.669 nan 8.240 nan 0.000 0.446 96 Q N 0.324 120.140 119.800 0.026 0.000 2.119 96 Q HA 0.008 4.336 4.340 -0.020 0.000 0.201 96 Q C 2.503 178.517 176.000 0.023 0.000 0.972 96 Q CA 0.846 56.663 55.803 0.024 0.000 0.847 96 Q CB -0.611 28.140 28.738 0.021 0.000 0.903 96 Q HN 0.358 nan 8.270 nan 0.000 0.433 97 V N 0.440 120.368 119.914 0.023 0.000 2.307 97 V HA -0.213 3.895 4.120 -0.020 0.000 0.245 97 V C 1.945 178.054 176.094 0.025 0.000 1.045 97 V CA 1.217 63.531 62.300 0.023 0.000 1.024 97 V CB -0.496 31.341 31.823 0.023 0.000 0.651 97 V HN 0.339 nan 8.190 nan 0.000 0.449 98 I N 0.765 121.352 120.570 0.028 0.000 2.179 98 I HA -0.248 3.909 4.170 -0.020 0.000 0.242 98 I C 2.413 178.547 176.117 0.028 0.000 1.088 98 I CA 1.723 63.041 61.300 0.030 0.000 1.357 98 I CB -1.751 36.269 38.000 0.033 0.000 1.051 98 I HN 0.486 nan 8.210 nan 0.000 0.409 99 N N 1.095 119.813 118.700 0.029 0.000 2.120 99 N HA -0.191 4.537 4.740 -0.020 0.000 0.188 99 N C 1.990 177.515 175.510 0.025 0.000 1.024 99 N CA 2.161 55.229 53.050 0.029 0.000 0.852 99 N CB 0.214 38.719 38.487 0.030 0.000 1.003 99 N HN 0.453 nan 8.380 nan 0.000 0.424 100 S N -0.264 115.449 115.700 0.023 0.000 2.406 100 S HA 0.024 4.482 4.470 -0.020 0.000 0.228 100 S C 1.553 176.163 174.600 0.018 0.000 1.020 100 S CA 0.643 58.854 58.200 0.019 0.000 0.965 100 S CB 0.027 63.238 63.200 0.018 0.000 0.798 100 S HN 0.311 nan 8.310 nan 0.000 0.488 101 K N 0.606 121.018 120.400 0.019 0.000 2.373 101 K HA 0.210 4.518 4.320 -0.020 0.000 0.200 101 K C 0.496 177.106 176.600 0.017 0.000 1.054 101 K CA 0.069 56.367 56.287 0.017 0.000 1.065 101 K CB 0.579 33.090 32.500 0.018 0.000 0.886 101 K HN 0.298 nan 8.250 nan 0.000 0.546 102 T N 2.685 117.251 114.554 0.020 0.000 2.940 102 T HA 0.068 4.406 4.350 -0.020 0.000 0.309 102 T C -1.693 173.015 174.700 0.013 0.000 1.056 102 T CA -1.322 60.789 62.100 0.018 0.000 1.137 102 T CB 0.746 69.627 68.868 0.020 0.000 0.976 102 T HN 0.023 nan 8.240 nan 0.000 0.547 103 P HA 0.224 nan 4.420 nan 0.000 0.261 103 P C -0.069 177.234 177.300 0.006 0.000 1.268 103 P CA 0.086 63.188 63.100 0.004 0.000 0.833 103 P CB 0.203 31.901 31.700 -0.004 0.000 1.231 104 L N 0.747 121.975 121.223 0.010 0.000 2.305 104 L HA 0.309 4.637 4.340 -0.020 0.000 0.281 104 L C 0.944 177.836 176.870 0.036 0.000 1.085 104 L CA -0.889 53.963 54.840 0.019 0.000 0.813 104 L CB 0.879 42.947 42.059 0.015 0.000 1.157 104 L HN -0.131 nan 8.230 nan 0.000 0.436 105 K N 2.279 122.702 120.400 0.039 0.000 2.489 105 K HA 0.004 4.312 4.320 -0.020 0.000 0.278 105 K C 0.321 176.959 176.600 0.063 0.000 1.000 105 K CA -0.093 56.217 56.287 0.037 0.000 1.012 105 K CB 0.695 33.208 32.500 0.022 0.000 0.903 105 K HN 0.576 nan 8.250 nan 0.000 0.485 106 S N 3.505 119.237 115.700 0.054 0.000 2.563 106 S HA -0.128 4.330 4.470 -0.020 0.000 0.294 106 S C -0.695 173.962 174.600 0.095 0.000 1.279 106 S CA -0.228 58.020 58.200 0.079 0.000 1.069 106 S CB -0.016 63.216 63.200 0.053 0.000 0.828 106 S HN 0.459 nan 8.310 nan 0.000 0.497 107 Y N 7.207 127.525 120.300 0.030 0.000 2.377 107 Y HA 0.350 4.886 4.550 -0.024 0.000 0.330 107 Y C -1.687 174.230 175.900 0.029 0.000 1.108 107 Y CA -1.921 56.201 58.100 0.036 0.000 1.308 107 Y CB 0.558 39.052 38.460 0.056 0.000 1.216 107 Y HN 0.533 nan 8.280 nan 0.000 0.518 108 P HA 0.032 nan 4.420 nan 0.000 0.268 108 P C -0.078 177.185 177.300 -0.061 0.000 1.204 108 P CA 0.286 63.246 63.100 -0.235 0.000 0.768 108 P CB 1.048 32.541 31.700 -0.346 0.000 0.842 109 L N 1.669 122.901 121.223 0.014 0.000 2.607 109 L HA 0.077 4.405 4.340 -0.020 0.000 0.228 109 L C 1.069 177.947 176.870 0.013 0.000 1.123 109 L CA 0.504 55.394 54.840 0.082 0.000 0.890 109 L CB -0.303 41.814 42.059 0.096 0.000 1.103 109 L HN 0.399 nan 8.230 nan 0.000 0.468 110 D N 0.567 120.922 120.400 -0.074 0.000 2.571 110 D HA 0.133 4.761 4.640 -0.020 0.000 0.239 110 D C 0.291 176.410 176.300 -0.301 0.000 1.267 110 D CA -0.243 53.691 54.000 -0.111 0.000 0.823 110 D CB -0.157 40.634 40.800 -0.014 0.000 1.056 110 D HN 0.330 nan 8.370 nan 0.000 0.494 111 I N -2.885 117.422 120.570 -0.439 0.000 2.607 111 I HA 0.582 4.740 4.170 -0.020 0.000 0.305 111 I C -0.007 175.721 176.117 -0.648 0.000 0.995 111 I CA -0.879 60.121 61.300 -0.499 0.000 1.148 111 I CB 1.754 39.467 38.000 -0.478 0.000 1.323 111 I HN -0.277 nan 8.210 nan 0.000 0.461 112 H N 1.212 120.314 119.070 0.055 0.000 2.602 112 H HA 0.280 4.824 4.556 -0.019 0.000 0.222 112 H C -0.127 175.350 175.328 0.250 0.000 0.886 112 H CA -0.390 55.789 56.048 0.218 0.000 1.008 112 H CB 0.085 29.914 29.762 0.111 0.000 1.380 112 H HN 0.587 nan 8.280 nan 0.000 0.417 113 N N 1.426 120.267 118.700 0.234 0.000 2.407 113 N HA -0.018 4.710 4.740 -0.020 0.000 0.250 113 N C 0.861 176.519 175.510 0.247 0.000 1.236 113 N CA -0.064 53.098 53.050 0.187 0.000 0.879 113 N CB 1.793 40.340 38.487 0.101 0.000 1.088 113 N HN -0.052 nan 8.380 nan 0.000 0.450 114 V N 1.633 121.676 119.914 0.215 0.000 2.324 114 V HA -0.289 3.819 4.120 -0.020 0.000 0.250 114 V C 2.211 178.399 176.094 0.155 0.000 1.060 114 V CA 1.653 64.074 62.300 0.202 0.000 1.042 114 V CB -0.435 31.475 31.823 0.144 0.000 0.650 114 V HN 0.706 nan 8.190 nan 0.000 0.450 115 Q N -0.602 119.259 119.800 0.102 0.000 2.119 115 Q HA -0.192 4.136 4.340 -0.020 0.000 0.201 115 Q C 2.055 178.090 176.000 0.058 0.000 0.972 115 Q CA 1.517 57.360 55.803 0.067 0.000 0.847 115 Q CB -0.537 28.227 28.738 0.044 0.000 0.903 115 Q HN 0.646 nan 8.270 nan 0.000 0.433 116 D N -0.151 120.272 120.400 0.039 0.000 2.097 116 D HA -0.132 4.496 4.640 -0.020 0.000 0.195 116 D C 1.881 178.161 176.300 -0.033 0.000 0.989 116 D CA 1.169 55.148 54.000 -0.036 0.000 0.827 116 D CB -0.302 40.429 40.800 -0.116 0.000 0.966 116 D HN 0.432 nan 8.370 nan 0.000 0.456 117 H N -0.034 119.083 119.070 0.078 0.000 2.353 117 H HA 0.022 4.565 4.556 -0.022 0.000 0.300 117 H C 2.237 177.641 175.328 0.126 0.000 1.090 117 H CA 0.755 56.893 56.048 0.150 0.000 1.327 117 H CB -0.078 29.782 29.762 0.164 0.000 1.383 117 H HN 0.049 nan 8.280 nan 0.000 0.508 118 L N 0.372 121.708 121.223 0.190 0.000 2.083 118 L HA -0.198 4.130 4.340 -0.020 0.000 0.209 118 L C 2.119 179.045 176.870 0.093 0.000 1.083 118 L CA 1.399 56.304 54.840 0.108 0.000 0.752 118 L CB -0.238 41.856 42.059 0.058 0.000 0.899 118 L HN 0.263 nan 8.230 nan 0.000 0.433 119 K N -0.485 119.959 120.400 0.074 0.000 2.097 119 K HA -0.133 4.175 4.320 -0.020 0.000 0.205 119 K C 2.060 178.701 176.600 0.068 0.000 1.050 119 K CA 0.951 57.271 56.287 0.055 0.000 0.938 119 K CB -0.064 32.451 32.500 0.025 0.000 0.718 119 K HN 0.222 nan 8.250 nan 0.000 0.442 120 E N 1.093 121.336 120.200 0.071 0.000 2.072 120 E HA -0.132 4.206 4.350 -0.020 0.000 0.191 120 E C 2.156 178.904 176.600 0.246 0.000 0.985 120 E CA 0.957 57.405 56.400 0.079 0.000 0.801 120 E CB -0.148 29.495 29.700 -0.095 0.000 0.750 120 E HN 0.301 nan 8.360 nan 0.000 0.452 121 L N 0.545 121.951 121.223 0.305 0.000 2.056 121 L HA -0.124 4.204 4.340 -0.020 0.000 0.207 121 L C 2.562 179.588 176.870 0.259 0.000 1.078 121 L CA 1.054 56.083 54.840 0.315 0.000 0.749 121 L CB -0.482 41.690 42.059 0.187 0.000 0.901 121 L HN 0.057 nan 8.230 nan 0.000 0.433 122 A N -0.183 122.729 122.820 0.154 0.000 1.933 122 A HA -0.231 4.077 4.320 -0.020 0.000 0.218 122 A C 1.901 179.577 177.584 0.152 0.000 1.175 122 A CA 1.940 54.057 52.037 0.133 0.000 0.628 122 A CB -0.491 18.562 19.000 0.089 0.000 0.814 122 A HN 0.342 nan 8.150 nan 0.000 0.444 123 D N -0.442 120.036 120.400 0.129 0.000 2.097 123 D HA -0.125 4.503 4.640 -0.020 0.000 0.195 123 D C 2.224 178.590 176.300 0.110 0.000 0.989 123 D CA 1.316 55.376 54.000 0.100 0.000 0.827 123 D CB -0.279 40.563 40.800 0.070 0.000 0.966 123 D HN 0.471 nan 8.370 nan 0.000 0.456 124 R N -0.845 119.748 120.500 0.155 0.000 2.093 124 R HA -0.038 4.290 4.340 -0.020 0.000 0.224 124 R C 2.331 178.670 176.300 0.064 0.000 1.101 124 R CA 0.480 56.647 56.100 0.110 0.000 0.979 124 R CB -0.303 30.083 30.300 0.143 0.000 0.877 124 R HN 0.225 nan 8.270 nan 0.000 0.441 125 Y N 0.867 121.171 120.300 0.007 0.000 2.165 125 Y HA -0.235 4.295 4.550 -0.033 0.000 0.286 125 Y C 2.494 178.372 175.900 -0.037 0.000 1.155 125 Y CA 1.519 59.603 58.100 -0.026 0.000 1.164 125 Y CB -0.430 38.040 38.460 0.017 0.000 0.978 125 Y HN 0.126 nan 8.280 nan 0.000 0.513 126 A N -0.778 122.125 122.820 0.139 0.000 1.930 126 A HA -0.130 4.178 4.320 -0.020 0.000 0.217 126 A C 2.417 180.008 177.584 0.011 0.000 1.175 126 A CA 1.718 53.794 52.037 0.065 0.000 0.627 126 A CB -1.171 17.870 19.000 0.068 0.000 0.815 126 A HN 0.240 nan 8.150 nan 0.000 0.443 127 V N -0.230 119.686 119.914 0.003 0.000 2.287 127 V HA -0.264 3.844 4.120 -0.020 0.000 0.248 127 V C 2.591 178.648 176.094 -0.063 0.000 1.053 127 V CA 2.198 64.483 62.300 -0.025 0.000 1.027 127 V CB -0.858 30.953 31.823 -0.020 0.000 0.646 127 V HN 0.389 nan 8.190 nan 0.000 0.447 128 V N 0.194 120.038 119.914 -0.116 0.000 2.307 128 V HA -0.227 3.881 4.120 -0.020 0.000 0.245 128 V C 2.699 178.708 176.094 -0.142 0.000 1.045 128 V CA 1.947 64.139 62.300 -0.180 0.000 1.024 128 V CB -1.235 30.355 31.823 -0.389 0.000 0.651 128 V HN 0.552 nan 8.190 nan 0.000 0.449 129 A N 0.610 123.357 122.820 -0.122 0.000 1.883 129 A HA -0.237 4.071 4.320 -0.020 0.000 0.217 129 A C 2.069 179.615 177.584 -0.063 0.000 1.186 129 A CA 2.170 54.155 52.037 -0.086 0.000 0.624 129 A CB -0.686 18.291 19.000 -0.039 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N -0.189 118.482 118.700 -0.048 0.000 2.244 130 N HA -0.120 4.608 4.740 -0.020 0.000 0.183 130 N C 1.420 176.897 175.510 -0.055 0.000 1.016 130 N CA 1.611 54.636 53.050 -0.042 0.000 0.866 130 N CB -0.435 38.037 38.487 -0.025 0.000 0.980 130 N HN 0.690 nan 8.380 nan 0.000 0.430 131 D N 0.125 120.486 120.400 -0.064 0.000 2.123 131 D HA -0.054 4.574 4.640 -0.020 0.000 0.200 131 D C 1.811 178.036 176.300 -0.125 0.000 0.976 131 D CA 0.370 54.322 54.000 -0.081 0.000 0.831 131 D CB 0.080 40.837 40.800 -0.073 0.000 0.974 131 D HN -0.066 nan 8.370 nan 0.000 0.469 132 V N 0.197 120.041 119.914 -0.117 0.000 2.759 132 V HA -0.087 4.021 4.120 -0.020 0.000 0.256 132 V C 2.309 178.307 176.094 -0.160 0.000 1.080 132 V CA 1.473 63.659 62.300 -0.190 0.000 1.101 132 V CB -0.457 31.333 31.823 -0.054 0.000 0.698 132 V HN 0.172 nan 8.190 nan 0.000 0.477 133 R N -0.189 120.253 120.500 -0.096 0.000 2.075 133 R HA -0.134 4.194 4.340 -0.020 0.000 0.232 133 R C 2.345 178.608 176.300 -0.062 0.000 1.126 133 R CA 1.718 57.778 56.100 -0.067 0.000 0.963 133 R CB -0.123 30.144 30.300 -0.055 0.000 0.858 133 R HN 0.475 nan 8.270 nan 0.000 0.435 134 K N -0.372 119.984 120.400 -0.074 0.000 2.155 134 K HA -0.008 4.300 4.320 -0.020 0.000 0.203 134 K C 1.934 178.489 176.600 -0.074 0.000 1.052 134 K CA 1.006 57.257 56.287 -0.061 0.000 0.948 134 K CB 0.027 32.493 32.500 -0.056 0.000 0.728 134 K HN 0.161 nan 8.250 nan 0.000 0.448 135 A N 1.486 124.211 122.820 -0.157 0.000 2.019 135 A HA -0.131 4.177 4.320 -0.020 0.000 0.219 135 A C 2.024 179.609 177.584 0.002 0.000 1.164 135 A CA 1.080 52.982 52.037 -0.226 0.000 0.644 135 A CB -0.600 17.968 19.000 -0.719 0.000 0.805 135 A HN 0.170 nan 8.150 nan 0.000 0.449 136 I N -0.116 120.486 120.570 0.053 0.000 2.118 136 I HA -0.289 3.869 4.170 -0.020 0.000 0.241 136 I C 2.678 178.862 176.117 0.111 0.000 1.070 136 I CA 1.492 62.893 61.300 0.169 0.000 1.327 136 I CB -0.712 37.339 38.000 0.084 0.000 1.034 136 I HN 0.379 nan 8.210 nan 0.000 0.405 137 G N -0.014 108.816 108.800 0.051 0.000 2.443 137 G HA2 -0.173 3.775 3.960 -0.020 0.000 0.219 137 G HA3 -0.173 3.775 3.960 -0.020 0.000 0.219 137 G C 1.525 176.448 174.900 0.038 0.000 1.131 137 G CA 0.391 45.511 45.100 0.032 0.000 0.775 137 G HN 0.301 nan 8.290 nan 0.000 0.547 138 E N 0.718 120.947 120.200 0.049 0.000 2.208 138 E HA 0.074 4.412 4.350 -0.020 0.000 0.193 138 E C 1.528 178.176 176.600 0.080 0.000 0.988 138 E CA 0.451 56.882 56.400 0.051 0.000 0.828 138 E CB -0.105 29.616 29.700 0.036 0.000 0.763 138 E HN 0.316 nan 8.360 nan 0.000 0.478 139 A N 2.266 125.163 122.820 0.128 0.000 2.415 139 A HA 0.139 4.447 4.320 -0.020 0.000 0.309 139 A C 0.975 178.579 177.584 0.034 0.000 1.356 139 A CA -0.364 51.736 52.037 0.105 0.000 0.998 139 A CB 0.251 19.330 19.000 0.131 0.000 1.145 139 A HN -0.173 nan 8.150 nan 0.000 0.545 140 K N 1.404 121.813 120.400 0.016 0.000 2.288 140 K HA -0.069 4.239 4.320 -0.020 0.000 0.201 140 K C 0.150 176.737 176.600 -0.022 0.000 1.048 140 K CA 0.591 56.877 56.287 -0.002 0.000 0.956 140 K CB -0.268 32.231 32.500 -0.002 0.000 0.746 140 K HN 0.838 nan 8.250 nan 0.000 0.461 141 D N 1.346 121.724 120.400 -0.037 0.000 2.358 141 D HA -0.003 4.625 4.640 -0.020 0.000 0.258 141 D C 0.496 176.749 176.300 -0.077 0.000 1.223 141 D CA 0.139 54.102 54.000 -0.061 0.000 0.886 141 D CB 0.817 41.569 40.800 -0.080 0.000 1.120 141 D HN -0.027 nan 8.370 nan 0.000 0.482 142 E N 2.122 122.284 120.200 -0.063 0.000 2.110 142 E HA -0.154 4.184 4.350 -0.020 0.000 0.193 142 E C 1.124 177.671 176.600 -0.088 0.000 0.988 142 E CA 1.080 57.443 56.400 -0.063 0.000 0.804 142 E CB 0.121 29.794 29.700 -0.046 0.000 0.745 142 E HN 0.540 nan 8.360 nan 0.000 0.458 143 D N -0.226 120.114 120.400 -0.100 0.000 2.117 143 D HA -0.110 4.518 4.640 -0.020 0.000 0.197 143 D C 1.864 178.052 176.300 -0.186 0.000 0.987 143 D CA 1.455 55.385 54.000 -0.118 0.000 0.829 143 D CB -0.450 40.286 40.800 -0.106 0.000 0.961 143 D HN 0.144 nan 8.370 nan 0.000 0.460 144 T N 0.575 114.982 114.554 -0.246 0.000 2.777 144 T HA -0.056 4.282 4.350 -0.020 0.000 0.266 144 T C 2.024 176.398 174.700 -0.543 0.000 1.040 144 T CA 1.330 63.152 62.100 -0.463 0.000 1.141 144 T CB -0.270 68.321 68.868 -0.461 0.000 0.868 144 T HN 0.180 nan 8.240 nan 0.000 0.444 145 A N 1.502 124.169 122.820 -0.254 0.000 1.978 145 A HA -0.166 4.142 4.320 -0.020 0.000 0.220 145 A C 2.054 179.593 177.584 -0.074 0.000 1.170 145 A CA 2.098 54.081 52.037 -0.089 0.000 0.636 145 A CB -0.747 18.245 19.000 -0.014 0.000 0.810 145 A HN 0.545 nan 8.150 nan 0.000 0.448 146 D N -0.376 119.960 120.400 -0.107 0.000 2.123 146 D HA -0.082 4.546 4.640 -0.020 0.000 0.200 146 D C 1.715 177.972 176.300 -0.072 0.000 0.976 146 D CA 1.152 55.111 54.000 -0.069 0.000 0.831 146 D CB -0.204 40.557 40.800 -0.066 0.000 0.974 146 D HN 0.465 nan 8.370 nan 0.000 0.469 147 I N -0.141 120.342 120.570 -0.146 0.000 2.163 147 I HA -0.275 3.883 4.170 -0.020 0.000 0.243 147 I C 1.746 177.844 176.117 -0.031 0.000 1.085 147 I CA 0.736 61.959 61.300 -0.129 0.000 1.347 147 I CB -0.303 37.541 38.000 -0.261 0.000 1.044 147 I HN 0.067 nan 8.210 nan 0.000 0.408 148 F N 0.826 120.721 119.950 -0.092 0.000 2.234 148 F HA -0.160 4.356 4.527 -0.018 0.000 0.299 148 F C 2.738 178.476 175.800 -0.104 0.000 1.087 148 F CA 1.253 59.187 58.000 -0.110 0.000 1.340 148 F CB -1.746 37.203 39.000 -0.084 0.000 1.031 148 F HN 0.049 nan 8.300 nan 0.000 0.500 149 T N -0.051 114.560 114.554 0.096 0.000 2.777 149 T HA -0.100 4.238 4.350 -0.020 0.000 0.266 149 T C 2.340 177.026 174.700 -0.024 0.000 1.040 149 T CA 1.310 63.422 62.100 0.021 0.000 1.141 149 T CB -0.594 68.278 68.868 0.007 0.000 0.868 149 T HN 0.240 nan 8.240 nan 0.000 0.444 150 A N 1.467 124.277 122.820 -0.015 0.000 1.902 150 A HA 0.160 4.468 4.320 -0.020 0.000 0.217 150 A C 2.620 180.103 177.584 -0.170 0.000 1.181 150 A CA 1.816 53.848 52.037 -0.007 0.000 0.623 150 A CB -1.057 18.000 19.000 0.095 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 A N -0.907 121.724 122.820 -0.314 0.000 1.898 151 A HA -0.073 4.235 4.320 -0.020 0.000 0.216 151 A C 2.484 179.885 177.584 -0.304 0.000 1.181 151 A CA 2.091 53.738 52.037 -0.650 0.000 0.620 151 A CB -0.899 17.902 19.000 -0.331 0.000 0.819 151 A HN 0.579 nan 8.150 nan 0.000 0.442 152 S N -0.682 114.930 115.700 -0.148 0.000 2.383 152 S HA -0.160 4.298 4.470 -0.020 0.000 0.227 152 S C 2.167 176.663 174.600 -0.173 0.000 1.026 152 S CA 1.293 59.420 58.200 -0.120 0.000 0.981 152 S CB -0.351 62.809 63.200 -0.067 0.000 0.818 152 S HN 0.600 nan 8.310 nan 0.000 0.472 153 R N 0.553 120.949 120.500 -0.173 0.000 2.091 153 R HA -0.070 4.258 4.340 -0.020 0.000 0.238 153 R C 1.944 178.058 176.300 -0.309 0.000 1.136 153 R CA 1.735 57.725 56.100 -0.184 0.000 0.959 153 R CB -0.397 29.828 30.300 -0.124 0.000 0.856 153 R HN 0.415 nan 8.270 nan 0.000 0.437 154 D N 0.250 120.398 120.400 -0.419 0.000 2.123 154 D HA -0.089 4.539 4.640 -0.020 0.000 0.200 154 D C 1.937 177.588 176.300 -1.082 0.000 0.976 154 D CA 0.715 54.208 54.000 -0.845 0.000 0.831 154 D CB -0.023 40.393 40.800 -0.640 0.000 0.974 154 D HN 0.029 nan 8.370 nan 0.000 0.469 155 L N 1.060 121.931 121.223 -0.587 0.000 2.042 155 L HA -0.179 4.149 4.340 -0.020 0.000 0.210 155 L C 1.693 178.431 176.870 -0.221 0.000 1.076 155 L CA 1.629 56.261 54.840 -0.348 0.000 0.749 155 L CB -0.801 41.130 42.059 -0.213 0.000 0.893 155 L HN 0.018 nan 8.230 nan 0.000 0.432 156 D N -0.602 119.672 120.400 -0.210 0.000 2.149 156 D HA -0.160 4.468 4.640 -0.020 0.000 0.201 156 D C 2.169 178.431 176.300 -0.063 0.000 0.972 156 D CA 0.812 54.751 54.000 -0.101 0.000 0.835 156 D CB 0.085 40.825 40.800 -0.101 0.000 0.966 156 D HN 0.225 nan 8.370 nan 0.000 0.476 157 K N -0.134 120.146 120.400 -0.200 0.000 2.026 157 K HA -0.129 4.179 4.320 -0.020 0.000 0.208 157 K C 1.838 178.357 176.600 -0.135 0.000 1.048 157 K CA 0.930 57.139 56.287 -0.130 0.000 0.929 157 K CB -0.097 32.201 32.500 -0.336 0.000 0.713 157 K HN -0.018 nan 8.250 nan 0.000 0.439 158 F N 1.204 120.919 119.950 -0.392 0.000 2.186 158 F HA -0.128 4.389 4.527 -0.017 0.000 0.299 158 F C 2.165 177.808 175.800 -0.261 0.000 1.090 158 F CA 0.444 58.045 58.000 -0.665 0.000 1.307 158 F CB -1.123 37.256 39.000 -1.034 0.000 1.019 158 F HN 0.084 nan 8.300 nan 0.000 0.489 159 L N -0.532 120.757 121.223 0.110 0.000 2.046 159 L HA -0.181 4.147 4.340 -0.020 0.000 0.208 159 L C 2.275 179.268 176.870 0.205 0.000 1.077 159 L CA 1.680 56.605 54.840 0.141 0.000 0.747 159 L CB -1.111 41.037 42.059 0.149 0.000 0.896 159 L HN 0.291 nan 8.230 nan 0.000 0.432 160 W N -0.358 120.976 121.300 0.057 0.000 2.355 160 W HA -0.240 4.414 4.660 -0.011 0.000 0.309 160 W C 2.130 178.815 176.519 0.277 0.000 1.206 160 W CA 1.496 58.912 57.345 0.118 0.000 1.284 160 W CB -0.679 28.828 29.460 0.078 0.000 1.145 160 W HN 0.157 nan 8.180 nan 0.000 0.502 161 F N 0.727 120.540 119.950 -0.228 0.000 2.102 161 F HA -0.178 4.338 4.527 -0.019 0.000 0.298 161 F C 2.361 178.065 175.800 -0.159 0.000 1.105 161 F CA 1.429 59.223 58.000 -0.344 0.000 1.239 161 F CB -1.443 37.557 39.000 0.000 0.000 0.991 161 F HN -0.104 nan 8.300 nan 0.000 0.474 162 I N -0.136 120.529 120.570 0.160 0.000 2.142 162 I HA -0.283 3.875 4.170 -0.020 0.000 0.240 162 I C 2.280 178.412 176.117 0.024 0.000 1.078 162 I CA 1.445 62.773 61.300 0.047 0.000 1.343 162 I CB -0.480 37.506 38.000 -0.024 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N 0.277 120.513 120.200 0.059 0.000 2.110 163 E HA -0.175 4.163 4.350 -0.020 0.000 0.193 163 E C 2.209 178.834 176.600 0.041 0.000 0.988 163 E CA 1.436 57.879 56.400 0.071 0.000 0.804 163 E CB -0.076 29.700 29.700 0.127 0.000 0.745 163 E HN 0.368 nan 8.360 nan 0.000 0.458 164 S N 0.883 116.576 115.700 -0.011 0.000 2.481 164 S HA -0.013 4.445 4.470 -0.020 0.000 0.231 164 S C 1.315 175.865 174.600 -0.084 0.000 0.996 164 S CA 0.357 58.521 58.200 -0.060 0.000 0.942 164 S CB -0.015 63.052 63.200 -0.222 0.000 0.768 164 S HN 0.260 nan 8.310 nan 0.000 0.520 165 N N 0.866 119.515 118.700 -0.085 0.000 2.336 165 N HA 0.200 4.928 4.740 -0.020 0.000 0.189 165 N C -0.027 175.466 175.510 -0.029 0.000 1.113 165 N CA 0.195 53.199 53.050 -0.076 0.000 0.858 165 N CB 0.303 38.730 38.487 -0.099 0.000 0.970 165 N HN 0.402 nan 8.380 nan 0.000 0.471 166 I N 1.834 122.401 120.570 -0.005 0.000 2.441 166 I HA 0.026 4.184 4.170 -0.020 0.000 0.287 166 I C 0.982 177.107 176.117 0.013 0.000 1.049 166 I CA -0.187 61.120 61.300 0.013 0.000 1.381 166 I CB 0.832 38.848 38.000 0.027 0.000 1.409 166 I HN -0.097 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440