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 3cue_1_F DATA FIRST_RESID 4 DATA SEQUENCE EYDYLFKLLL IGNSGVGKSC LLLRFSDDXX XXXYISTIGV DFKIKTVELD DATA SEQUENCE GKTVKLQIWD TAGQERFRTI TSSYYRGSHG IIIVYDVTDQ ESFNGVKMWL DATA SEQUENCE QEIDRYATST VLKLLVGNKC DLKDKRVVEY DVAKEFADAN KMPFLETSAL DATA SEQUENCE DSTNVEDAFL TMARQIKESM S 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.716 29.700 0.027 0.000 0.812 5 Y N 2.179 122.470 120.300 -0.015 0.000 3.359 5 Y HA -0.210 4.340 4.550 0.000 0.000 0.363 5 Y C 0.077 175.948 175.900 -0.050 0.000 1.209 5 Y CA 1.327 59.414 58.100 -0.022 0.000 1.506 5 Y CB 0.071 38.510 38.460 -0.034 0.000 1.124 5 Y HN 0.016 nan 8.280 nan 0.000 0.633 6 D N 0.798 121.224 120.400 0.043 0.000 2.318 6 D HA 0.065 4.705 4.640 0.000 0.000 0.294 6 D C -0.839 175.260 176.300 -0.334 0.000 1.091 6 D CA 0.274 54.168 54.000 -0.177 0.000 0.883 6 D CB 0.311 41.053 40.800 -0.097 0.000 1.545 6 D HN 0.534 nan 8.370 nan 0.000 0.513 7 Y N 0.801 121.042 120.300 -0.099 0.000 2.350 7 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 7 Y C -0.528 175.048 175.900 -0.540 0.000 0.961 7 Y CA -0.936 56.953 58.100 -0.351 0.000 1.100 7 Y CB 2.082 40.224 38.460 -0.530 0.000 1.179 7 Y HN -0.218 nan 8.280 nan 0.000 0.454 8 L N 4.688 125.695 121.223 -0.360 0.000 2.313 8 L HA 0.599 4.939 4.340 0.000 0.000 0.283 8 L C -1.560 175.088 176.870 -0.369 0.000 1.013 8 L CA -0.585 54.083 54.840 -0.286 0.000 0.816 8 L CB 0.390 42.441 42.059 -0.014 0.000 1.236 8 L HN 0.494 nan 8.230 nan 0.000 0.419 9 F N 3.904 123.795 119.950 -0.098 0.000 2.493 9 F HA 0.463 4.990 4.527 0.000 0.000 0.329 9 F C 0.224 175.998 175.800 -0.044 0.000 1.126 9 F CA -1.029 56.749 58.000 -0.369 0.000 0.937 9 F CB 1.615 40.440 39.000 -0.291 0.000 1.146 9 F HN 0.229 nan 8.300 nan 0.000 0.442 10 K N 5.809 126.397 120.400 0.313 0.000 2.300 10 K HA 0.465 4.785 4.320 0.000 0.000 0.264 10 K C -1.099 175.602 176.600 0.170 0.000 1.083 10 K CA -0.283 56.141 56.287 0.228 0.000 0.958 10 K CB 1.003 33.484 32.500 -0.031 0.000 1.318 10 K HN 0.536 nan 8.250 nan 0.000 0.448 11 L N 5.447 126.806 121.223 0.227 0.000 2.287 11 L HA 0.483 4.823 4.340 0.000 0.000 0.287 11 L C -0.252 176.787 176.870 0.282 0.000 1.022 11 L CA -1.017 53.943 54.840 0.201 0.000 0.814 11 L CB 0.646 42.860 42.059 0.258 0.000 1.217 11 L HN 0.430 nan 8.230 nan 0.000 0.420 12 L N 1.873 123.211 121.223 0.192 0.000 2.316 12 L HA 0.509 4.849 4.340 0.000 0.000 0.280 12 L C -0.766 176.257 176.870 0.254 0.000 1.006 12 L CA -1.012 54.010 54.840 0.304 0.000 0.836 12 L CB 1.261 43.493 42.059 0.289 0.000 1.221 12 L HN 0.347 nan 8.230 nan 0.000 0.418 13 L N 5.876 127.285 121.223 0.311 0.000 2.574 13 L HA 0.222 4.562 4.340 0.000 0.000 0.281 13 L C 0.468 177.487 176.870 0.248 0.000 1.212 13 L CA 0.496 55.494 54.840 0.263 0.000 1.082 13 L CB -0.883 41.338 42.059 0.270 0.000 1.362 13 L HN 0.663 nan 8.230 nan 0.000 0.451 14 I N -1.288 119.428 120.570 0.242 0.000 2.472 14 I HA 0.863 5.033 4.170 0.000 0.000 0.290 14 I C 0.660 176.943 176.117 0.277 0.000 1.016 14 I CA 0.045 61.583 61.300 0.397 0.000 1.348 14 I CB 1.472 39.714 38.000 0.403 0.000 1.417 14 I HN 0.449 nan 8.210 nan 0.000 0.521 15 G N 4.444 113.219 108.800 -0.042 0.000 3.349 15 G HA2 0.251 4.211 3.960 0.000 0.000 0.155 15 G HA3 0.251 4.211 3.960 0.000 0.000 0.155 15 G C -1.253 172.991 174.900 -1.095 0.000 1.219 15 G CA -0.366 44.384 45.100 -0.584 0.000 1.356 15 G HN 0.618 nan 8.290 nan 0.000 0.687 16 N N -0.395 118.034 118.700 -0.451 0.000 2.537 16 N HA 0.303 5.043 4.740 0.000 0.000 0.281 16 N C 0.707 176.168 175.510 -0.082 0.000 1.097 16 N CA -0.039 52.850 53.050 -0.267 0.000 0.964 16 N CB 2.157 40.482 38.487 -0.270 0.000 1.588 16 N HN 0.193 nan 8.380 nan 0.000 0.511 17 S N 1.016 116.717 115.700 0.002 0.000 2.432 17 S HA -0.237 4.233 4.470 0.000 0.000 0.243 17 S C 1.722 176.326 174.600 0.006 0.000 1.069 17 S CA 2.136 60.352 58.200 0.026 0.000 1.047 17 S CB -0.104 63.129 63.200 0.055 0.000 0.854 17 S HN 0.776 nan 8.310 nan 0.000 0.474 18 G N 0.818 109.611 108.800 -0.011 0.000 2.421 18 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 18 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 18 G C 0.460 175.347 174.900 -0.021 0.000 1.143 18 G CA 0.253 45.344 45.100 -0.015 0.000 0.784 18 G HN 0.433 nan 8.290 nan 0.000 0.541 19 V N 1.872 121.768 119.914 -0.030 0.000 2.509 19 V HA 0.257 4.377 4.120 0.000 0.000 0.297 19 V C 1.613 177.704 176.094 -0.005 0.000 1.014 19 V CA 0.313 62.595 62.300 -0.030 0.000 1.127 19 V CB 0.542 32.345 31.823 -0.032 0.000 0.925 19 V HN 0.202 nan 8.190 nan 0.000 0.480 20 G N 4.470 113.267 108.800 -0.006 0.000 3.325 20 G HA2 -0.034 3.926 3.960 0.000 0.000 0.242 20 G HA3 -0.034 3.926 3.960 0.000 0.000 0.242 20 G C 1.173 176.089 174.900 0.027 0.000 1.120 20 G CA 0.183 45.288 45.100 0.009 0.000 1.778 20 G HN 1.008 nan 8.290 nan 0.000 0.610 21 K N -0.744 119.680 120.400 0.041 0.000 2.103 21 K HA -0.097 4.223 4.320 0.000 0.000 0.207 21 K C 2.162 178.805 176.600 0.072 0.000 1.048 21 K CA 1.640 57.969 56.287 0.070 0.000 0.930 21 K CB -0.259 32.294 32.500 0.089 0.000 0.716 21 K HN 0.127 nan 8.250 nan 0.000 0.444 22 S N 0.849 116.585 115.700 0.058 0.000 2.383 22 S HA -0.161 4.309 4.470 0.000 0.000 0.229 22 S C 2.130 176.750 174.600 0.034 0.000 1.030 22 S CA 1.228 59.459 58.200 0.051 0.000 1.002 22 S CB -0.565 62.661 63.200 0.043 0.000 0.829 22 S HN 0.466 nan 8.310 nan 0.000 0.467 23 C N 0.951 120.268 119.300 0.027 0.000 2.425 23 C HA -0.009 4.451 4.460 0.000 0.000 0.277 23 C C 2.482 177.482 174.990 0.018 0.000 1.280 23 C CA 0.528 59.556 59.018 0.016 0.000 1.744 23 C CB -1.315 26.432 27.740 0.013 0.000 1.989 23 C HN 0.508 nan 8.230 nan 0.000 0.491 24 L N 0.536 121.779 121.223 0.033 0.000 2.012 24 L HA -0.113 4.227 4.340 0.000 0.000 0.210 24 L C 2.285 179.161 176.870 0.010 0.000 1.073 24 L CA 1.899 56.760 54.840 0.036 0.000 0.748 24 L CB -0.708 41.394 42.059 0.070 0.000 0.891 24 L HN 0.316 nan 8.230 nan 0.000 0.431 25 L N -1.548 119.677 121.223 0.002 0.000 2.083 25 L HA -0.215 4.125 4.340 0.000 0.000 0.209 25 L C 2.480 179.323 176.870 -0.044 0.000 1.083 25 L CA 0.837 55.652 54.840 -0.042 0.000 0.752 25 L CB -0.717 41.337 42.059 -0.007 0.000 0.899 25 L HN 0.313 nan 8.230 nan 0.000 0.433 26 L N 0.282 121.490 121.223 -0.024 0.000 2.079 26 L HA -0.205 4.135 4.340 0.000 0.000 0.210 26 L C 2.737 179.591 176.870 -0.026 0.000 1.081 26 L CA 1.505 56.323 54.840 -0.037 0.000 0.752 26 L CB -0.446 41.593 42.059 -0.034 0.000 0.896 26 L HN 0.105 nan 8.230 nan 0.000 0.433 27 R N -1.095 119.408 120.500 0.006 0.000 2.105 27 R HA -0.213 4.127 4.340 0.000 0.000 0.239 27 R C 1.925 178.289 176.300 0.106 0.000 1.135 27 R CA 2.001 58.123 56.100 0.038 0.000 0.967 27 R CB -0.727 29.598 30.300 0.042 0.000 0.861 27 R HN 0.494 nan 8.270 nan 0.000 0.442 28 F N -0.361 119.549 119.950 -0.068 0.000 2.559 28 F HA 0.424 4.951 4.527 0.000 0.000 0.286 28 F C 0.561 176.325 175.800 -0.059 0.000 1.108 28 F CA -0.145 57.816 58.000 -0.065 0.000 1.436 28 F CB -0.569 38.382 39.000 -0.082 0.000 1.130 28 F HN -0.130 nan 8.300 nan 0.000 0.584 29 S N 1.658 117.124 115.700 -0.390 0.000 2.593 29 S HA -0.141 4.329 4.470 0.000 0.000 0.303 29 S C -0.479 173.891 174.600 -0.383 0.000 1.267 29 S CA -0.097 57.838 58.200 -0.442 0.000 1.047 29 S CB -0.313 62.762 63.200 -0.209 0.000 0.777 29 S HN 0.283 nan 8.310 nan 0.000 0.498 30 D N 4.929 125.111 120.400 -0.365 0.000 2.389 30 D HA 0.233 4.873 4.640 0.000 0.000 0.263 30 D C 0.454 176.674 176.300 -0.133 0.000 1.255 30 D CA 0.934 54.796 54.000 -0.229 0.000 0.914 30 D CB 0.042 40.730 40.800 -0.186 0.000 1.116 30 D HN 0.478 nan 8.370 nan 0.000 0.502 38 I N 0.302 120.966 120.570 0.156 0.000 6.480 38 I HA -0.227 3.944 4.170 0.000 0.000 0.126 38 I C -0.691 175.436 176.117 0.016 0.000 1.824 38 I CA 1.018 62.364 61.300 0.078 0.000 2.046 38 I CB -1.668 36.401 38.000 0.114 0.000 3.493 38 I HN 0.593 nan 8.210 nan 0.000 0.172 39 S N 1.494 117.177 115.700 -0.027 0.000 2.543 39 S HA 0.409 4.879 4.470 0.000 0.000 0.299 39 S C 0.457 175.011 174.600 -0.077 0.000 1.125 39 S CA -0.450 57.718 58.200 -0.052 0.000 1.098 39 S CB 0.979 64.140 63.200 -0.065 0.000 1.063 39 S HN 0.315 nan 8.310 nan 0.000 0.493 40 T N 3.856 118.379 114.554 -0.052 0.000 2.832 40 T HA 0.392 4.742 4.350 0.000 0.000 0.313 40 T C 0.204 174.887 174.700 -0.029 0.000 1.035 40 T CA -0.470 61.599 62.100 -0.052 0.000 0.950 40 T CB -0.349 68.505 68.868 -0.024 0.000 0.984 40 T HN 0.528 nan 8.240 nan 0.000 0.486 41 I N -0.168 120.382 120.570 -0.034 0.000 2.944 41 I HA 0.692 4.862 4.170 0.000 0.000 0.330 41 I C 0.699 176.822 176.117 0.009 0.000 1.482 41 I CA -0.909 60.385 61.300 -0.009 0.000 0.880 41 I CB 0.308 38.300 38.000 -0.013 0.000 1.728 41 I HN 0.723 nan 8.210 nan 0.000 0.561 42 G N 0.978 109.786 108.800 0.014 0.000 2.168 42 G HA2 0.435 4.396 3.960 0.000 0.000 0.066 42 G HA3 0.435 4.396 3.960 0.000 0.000 0.066 42 G C -1.102 173.832 174.900 0.057 0.000 0.769 42 G CA 0.293 45.451 45.100 0.097 0.000 1.176 42 G HN 0.912 nan 8.290 nan 0.000 0.423 43 V N -0.470 119.418 119.914 -0.044 0.000 2.624 43 V HA 0.639 4.759 4.120 0.000 0.000 0.294 43 V C -0.906 174.804 176.094 -0.640 0.000 1.077 43 V CA -0.251 61.966 62.300 -0.139 0.000 0.905 43 V CB 1.043 32.974 31.823 0.180 0.000 1.025 43 V HN 0.795 nan 8.190 nan 0.000 0.440 44 D N 3.702 123.859 120.400 -0.406 0.000 2.443 44 D HA 0.290 4.930 4.640 0.000 0.000 0.234 44 D C -0.668 175.336 176.300 -0.494 0.000 1.172 44 D CA 0.846 54.583 54.000 -0.439 0.000 0.878 44 D CB 0.384 41.098 40.800 -0.143 0.000 1.204 44 D HN 0.521 nan 8.370 nan 0.000 0.453 45 F N 0.948 120.865 119.950 -0.056 0.000 2.563 45 F HA 0.494 5.021 4.527 0.000 0.000 0.316 45 F C 0.327 176.104 175.800 -0.037 0.000 1.076 45 F CA -1.136 56.817 58.000 -0.078 0.000 0.921 45 F CB 2.007 40.896 39.000 -0.186 0.000 1.209 45 F HN -0.027 nan 8.300 nan 0.000 0.462 46 K N 3.680 124.203 120.400 0.204 0.000 2.565 46 K HA 0.531 4.851 4.320 0.000 0.000 0.249 46 K C -1.472 175.155 176.600 0.044 0.000 0.958 46 K CA -0.452 55.879 56.287 0.074 0.000 0.806 46 K CB 2.760 35.280 32.500 0.033 0.000 1.194 46 K HN 0.539 nan 8.250 nan 0.000 0.434 47 I N 3.195 123.751 120.570 -0.023 0.000 2.378 47 I HA 0.286 4.456 4.170 0.000 0.000 0.291 47 I C -0.383 175.663 176.117 -0.118 0.000 0.992 47 I CA -0.738 60.531 61.300 -0.051 0.000 1.154 47 I CB 1.512 39.458 38.000 -0.090 0.000 1.315 47 I HN 0.322 nan 8.210 nan 0.000 0.448 48 K N 4.037 124.375 120.400 -0.103 0.000 2.138 48 K HA 0.499 4.819 4.320 0.000 0.000 0.263 48 K C -0.678 175.886 176.600 -0.061 0.000 0.965 48 K CA -0.603 55.570 56.287 -0.190 0.000 0.868 48 K CB 1.866 34.220 32.500 -0.244 0.000 1.083 48 K HN 0.405 nan 8.250 nan 0.000 0.443 49 T N 2.291 116.806 114.554 -0.064 0.000 2.801 49 T HA 0.282 4.632 4.350 0.000 0.000 0.306 49 T C -0.724 174.063 174.700 0.145 0.000 1.020 49 T CA -0.710 61.410 62.100 0.032 0.000 0.948 49 T CB 0.323 69.192 68.868 0.001 0.000 0.962 49 T HN 0.389 nan 8.240 nan 0.000 0.465 50 V N 1.421 121.433 119.914 0.164 0.000 2.531 50 V HA 0.673 4.793 4.120 0.000 0.000 0.301 50 V C -0.429 175.740 176.094 0.125 0.000 1.034 50 V CA -1.240 61.167 62.300 0.179 0.000 0.865 50 V CB 1.805 33.757 31.823 0.215 0.000 0.995 50 V HN 0.644 nan 8.190 nan 0.000 0.424 51 E N 3.812 124.072 120.200 0.100 0.000 2.152 51 E HA 0.548 4.899 4.350 0.000 0.000 0.285 51 E C -1.178 175.460 176.600 0.062 0.000 1.043 51 E CA -0.269 56.178 56.400 0.079 0.000 0.839 51 E CB 1.210 30.950 29.700 0.067 0.000 1.069 51 E HN 0.737 nan 8.360 nan 0.000 0.399 52 L N 5.407 126.662 121.223 0.054 0.000 2.313 52 L HA 0.287 4.627 4.340 0.000 0.000 0.273 52 L C -1.053 175.824 176.870 0.012 0.000 1.028 52 L CA -0.292 54.563 54.840 0.026 0.000 0.871 52 L CB 1.024 43.090 42.059 0.012 0.000 1.242 52 L HN 0.625 nan 8.230 nan 0.000 0.434 53 D N 3.054 123.465 120.400 0.019 0.000 3.133 53 D HA -0.170 4.470 4.640 0.000 0.000 0.239 53 D C 1.339 177.661 176.300 0.037 0.000 1.136 53 D CA 1.122 55.134 54.000 0.021 0.000 0.898 53 D CB -1.016 39.789 40.800 0.009 0.000 0.959 53 D HN 0.936 nan 8.370 nan 0.000 0.415 54 G N 0.358 109.183 108.800 0.043 0.000 2.335 54 G HA2 -0.418 3.542 3.960 0.000 0.000 0.264 54 G HA3 -0.418 3.542 3.960 0.000 0.000 0.264 54 G C 0.443 175.389 174.900 0.076 0.000 0.990 54 G CA 1.082 46.213 45.100 0.052 0.000 0.647 54 G HN 0.444 nan 8.290 nan 0.000 0.561 55 K N 2.351 122.807 120.400 0.093 0.000 2.206 55 K HA 0.332 4.652 4.320 0.000 0.000 0.268 55 K C 0.480 177.172 176.600 0.154 0.000 1.111 55 K CA -0.069 56.317 56.287 0.166 0.000 0.955 55 K CB 0.342 32.969 32.500 0.212 0.000 1.406 55 K HN 0.252 nan 8.250 nan 0.000 0.427 56 T N 0.998 115.639 114.554 0.146 0.000 2.908 56 T HA 0.033 4.383 4.350 0.000 0.000 0.301 56 T C 0.451 175.247 174.700 0.159 0.000 1.019 56 T CA -0.133 62.048 62.100 0.134 0.000 1.152 56 T CB 0.741 69.687 68.868 0.130 0.000 0.966 56 T HN 0.096 nan 8.240 nan 0.000 0.540 57 V N 5.204 125.185 119.914 0.111 0.000 2.350 57 V HA 0.266 4.386 4.120 0.000 0.000 0.285 57 V C 0.000 176.113 176.094 0.030 0.000 1.014 57 V CA -0.802 61.535 62.300 0.061 0.000 0.831 57 V CB 1.358 33.242 31.823 0.101 0.000 1.000 57 V HN 0.670 nan 8.190 nan 0.000 0.433 58 K N 6.422 126.791 120.400 -0.052 0.000 2.267 58 K HA 0.443 4.763 4.320 0.000 0.000 0.282 58 K C -0.707 175.852 176.600 -0.068 0.000 1.078 58 K CA -0.167 56.057 56.287 -0.106 0.000 0.903 58 K CB 1.344 33.667 32.500 -0.296 0.000 1.111 58 K HN 0.529 nan 8.250 nan 0.000 0.475 59 L N 3.452 124.703 121.223 0.048 0.000 2.270 59 L HA 0.209 4.550 4.340 0.000 0.000 0.286 59 L C 0.588 177.541 176.870 0.139 0.000 1.059 59 L CA -0.309 54.634 54.840 0.171 0.000 0.839 59 L CB 0.881 43.109 42.059 0.281 0.000 1.221 59 L HN 0.413 nan 8.230 nan 0.000 0.431 60 Q N 4.514 124.407 119.800 0.155 0.000 2.314 60 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 60 Q C -0.908 175.312 176.000 0.367 0.000 0.975 60 Q CA -0.404 55.503 55.803 0.173 0.000 0.933 60 Q CB 0.972 29.800 28.738 0.151 0.000 1.195 60 Q HN 0.571 nan 8.270 nan 0.000 0.426 61 I N 4.134 124.918 120.570 0.356 0.000 2.339 61 I HA 0.190 4.361 4.170 0.000 0.000 0.290 61 I C -0.931 175.577 176.117 0.651 0.000 0.994 61 I CA -0.750 60.847 61.300 0.495 0.000 1.191 61 I CB 0.770 38.987 38.000 0.362 0.000 1.343 61 I HN 0.619 nan 8.210 nan 0.000 0.458 62 W N 5.140 126.658 121.300 0.363 0.000 2.226 62 W HA 0.190 4.850 4.660 0.000 0.000 0.379 62 W C 0.602 177.340 176.519 0.365 0.000 0.923 62 W CA -0.884 56.764 57.345 0.506 0.000 1.524 62 W CB -0.230 29.520 29.460 0.483 0.000 1.552 62 W HN 0.384 nan 8.180 nan 0.000 0.337 63 D N 1.968 122.629 120.400 0.434 0.000 2.736 63 D HA -0.073 4.567 4.640 0.000 0.000 0.228 63 D C 0.724 177.175 176.300 0.252 0.000 1.077 63 D CA 0.413 54.584 54.000 0.285 0.000 1.096 63 D CB -0.103 40.802 40.800 0.174 0.000 1.138 63 D HN 0.060 nan 8.370 nan 0.000 0.461 64 T N -0.013 114.751 114.554 0.351 0.000 2.932 64 T HA 0.465 4.815 4.350 0.000 0.000 0.312 64 T C -0.057 174.780 174.700 0.229 0.000 1.071 64 T CA 0.077 62.359 62.100 0.303 0.000 1.128 64 T CB 0.660 69.765 68.868 0.394 0.000 0.984 64 T HN 0.305 nan 8.240 nan 0.000 0.549 65 A N 2.078 124.999 122.820 0.167 0.000 2.566 65 A HA 0.992 5.312 4.320 0.000 0.000 0.291 65 A C 0.057 177.748 177.584 0.180 0.000 1.278 65 A CA -0.335 51.808 52.037 0.176 0.000 0.711 65 A CB 1.188 20.263 19.000 0.125 0.000 1.332 65 A HN 1.773 nan 8.150 nan 0.000 0.478 66 G N -1.961 106.993 108.800 0.257 0.000 2.238 66 G HA2 0.496 4.456 3.960 0.000 0.000 0.276 66 G HA3 0.496 4.456 3.960 0.000 0.000 0.276 66 G C -0.897 174.314 174.900 0.518 0.000 1.744 66 G CA 0.588 45.900 45.100 0.354 0.000 0.912 66 G HN 1.056 nan 8.290 nan 0.000 0.744 67 Q N 0.498 120.473 119.800 0.291 0.000 2.104 67 Q HA 0.208 4.548 4.340 0.000 0.000 0.240 67 Q C 1.639 177.655 176.000 0.027 0.000 0.743 67 Q CA 1.472 57.342 55.803 0.113 0.000 0.920 67 Q CB 0.419 29.192 28.738 0.058 0.000 1.198 67 Q HN 0.763 nan 8.270 nan 0.000 0.465 68 E N 0.429 120.685 120.200 0.093 0.000 2.098 68 E HA -0.030 4.320 4.350 0.000 0.000 0.196 68 E C 0.889 177.542 176.600 0.089 0.000 0.955 68 E CA 0.085 56.506 56.400 0.035 0.000 0.936 68 E CB -0.481 29.235 29.700 0.026 0.000 1.054 68 E HN 0.187 nan 8.360 nan 0.000 0.482 69 R N 0.499 121.056 120.500 0.096 0.000 2.623 69 R HA -0.082 4.258 4.340 0.000 0.000 0.217 69 R C 0.670 177.033 176.300 0.106 0.000 1.576 69 R CA 0.270 56.410 56.100 0.067 0.000 1.424 69 R CB -0.861 29.449 30.300 0.017 0.000 0.858 69 R HN 0.149 nan 8.270 nan 0.000 0.497 70 F N 1.510 121.417 119.950 -0.073 0.000 2.161 70 F HA -0.096 4.431 4.527 0.000 0.000 0.300 70 F C 2.366 178.042 175.800 -0.206 0.000 1.089 70 F CA 1.149 59.079 58.000 -0.116 0.000 1.282 70 F CB -0.214 38.756 39.000 -0.050 0.000 1.010 70 F HN 0.095 nan 8.300 nan 0.000 0.485 71 R N -1.182 119.347 120.500 0.049 0.000 2.073 71 R HA -0.174 4.166 4.340 0.000 0.000 0.234 71 R C 2.372 178.602 176.300 -0.117 0.000 1.134 71 R CA 1.916 57.993 56.100 -0.039 0.000 0.952 71 R CB -0.979 29.324 30.300 0.005 0.000 0.850 71 R HN 0.201 nan 8.270 nan 0.000 0.433 72 T N 0.678 115.171 114.554 -0.101 0.000 2.812 72 T HA -0.040 4.310 4.350 0.000 0.000 0.264 72 T C 1.852 176.370 174.700 -0.304 0.000 1.042 72 T CA 0.772 62.806 62.100 -0.111 0.000 1.140 72 T CB 0.014 68.859 68.868 -0.039 0.000 0.870 72 T HN 0.013 nan 8.240 nan 0.000 0.445 73 I N 2.277 122.531 120.570 -0.527 0.000 2.208 73 I HA -0.135 4.035 4.170 0.000 0.000 0.245 73 I C 2.881 178.392 176.117 -1.010 0.000 1.097 73 I CA 2.198 62.888 61.300 -1.016 0.000 1.363 73 I CB -1.730 35.866 38.000 -0.673 0.000 1.051 73 I HN 0.522 nan 8.210 nan 0.000 0.413 74 T N -2.576 111.400 114.554 -0.963 0.000 2.770 74 T HA -0.126 4.224 4.350 0.000 0.000 0.263 74 T C 2.153 176.200 174.700 -1.088 0.000 1.039 74 T CA 1.624 62.861 62.100 -1.439 0.000 1.142 74 T CB -0.580 67.447 68.868 -1.402 0.000 0.868 74 T HN 0.177 nan 8.240 nan 0.000 0.435 75 S N 0.584 115.991 115.700 -0.489 0.000 2.357 75 S HA -0.044 4.426 4.470 0.000 0.000 0.221 75 S C 2.439 177.081 174.600 0.070 0.000 1.031 75 S CA 1.372 59.564 58.200 -0.013 0.000 0.982 75 S CB -0.805 62.486 63.200 0.151 0.000 0.853 75 S HN 0.561 nan 8.310 nan 0.000 0.458 76 S N -0.074 115.699 115.700 0.122 0.000 2.357 76 S HA 0.008 4.478 4.470 0.000 0.000 0.221 76 S C 1.637 176.373 174.600 0.228 0.000 1.031 76 S CA 1.220 59.545 58.200 0.208 0.000 0.982 76 S CB -0.433 62.917 63.200 0.249 0.000 0.853 76 S HN 0.659 nan 8.310 nan 0.000 0.458 77 Y N 0.244 120.539 120.300 -0.009 0.000 2.184 77 Y HA -0.036 4.515 4.550 0.000 0.000 0.290 77 Y C 2.299 178.195 175.900 -0.007 0.000 1.129 77 Y CA 0.400 58.553 58.100 0.089 0.000 1.144 77 Y CB -1.099 37.488 38.460 0.211 0.000 0.995 77 Y HN 0.264 nan 8.280 nan 0.000 0.513 78 Y N 1.091 121.412 120.300 0.036 0.000 2.224 78 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 78 Y C 2.454 178.293 175.900 -0.102 0.000 1.146 78 Y CA 1.156 59.218 58.100 -0.063 0.000 1.182 78 Y CB -1.107 37.325 38.460 -0.045 0.000 0.983 78 Y HN 0.254 nan 8.280 nan 0.000 0.524 79 R N 0.113 120.670 120.500 0.095 0.000 2.105 79 R HA -0.049 4.291 4.340 0.000 0.000 0.239 79 R C 1.539 177.778 176.300 -0.102 0.000 1.135 79 R CA 1.388 57.493 56.100 0.009 0.000 0.967 79 R CB -1.142 29.175 30.300 0.028 0.000 0.861 79 R HN 0.237 nan 8.270 nan 0.000 0.442 80 G N 1.225 109.920 108.800 -0.175 0.000 3.213 80 G HA2 0.195 4.155 3.960 0.000 0.000 0.263 80 G HA3 0.195 4.155 3.960 0.000 0.000 0.263 80 G C -0.973 173.723 174.900 -0.340 0.000 0.829 80 G CA -0.459 44.497 45.100 -0.240 0.000 1.983 80 G HN 0.152 nan 8.290 nan 0.000 0.616 81 S N 0.424 115.928 115.700 -0.327 0.000 2.566 81 S HA 0.318 4.788 4.470 0.000 0.000 0.324 81 S C -0.029 174.413 174.600 -0.264 0.000 1.081 81 S CA -0.664 57.383 58.200 -0.254 0.000 1.105 81 S CB 0.804 63.908 63.200 -0.160 0.000 0.981 81 S HN 0.644 nan 8.310 nan 0.000 0.464 82 H N 0.899 119.928 119.070 -0.069 0.000 2.549 82 H HA 0.535 5.091 4.556 0.000 0.000 0.279 82 H C 0.881 176.127 175.328 -0.138 0.000 1.018 82 H CA -0.171 55.817 56.048 -0.099 0.000 1.175 82 H CB 0.542 30.231 29.762 -0.122 0.000 1.485 82 H HN 0.649 nan 8.280 nan 0.000 0.543 83 G N 0.511 109.320 108.800 0.015 0.000 2.503 83 G HA2 0.428 4.388 3.960 0.000 0.000 0.305 83 G HA3 0.428 4.388 3.960 0.000 0.000 0.305 83 G C -1.487 173.370 174.900 -0.073 0.000 1.575 83 G CA -0.865 44.194 45.100 -0.068 0.000 0.890 83 G HN 0.160 nan 8.290 nan 0.000 0.612 84 I N 2.590 123.103 120.570 -0.095 0.000 2.563 84 I HA 0.239 4.409 4.170 0.000 0.000 0.276 84 I C -0.534 175.555 176.117 -0.048 0.000 1.074 84 I CA -0.681 60.577 61.300 -0.071 0.000 1.124 84 I CB 1.601 39.535 38.000 -0.110 0.000 1.225 84 I HN 0.233 nan 8.210 nan 0.000 0.482 85 I N 6.494 127.048 120.570 -0.027 0.000 2.352 85 I HA 0.128 4.298 4.170 0.000 0.000 0.303 85 I C 0.599 176.785 176.117 0.114 0.000 1.194 85 I CA 0.343 61.653 61.300 0.016 0.000 1.518 85 I CB -0.765 37.267 38.000 0.052 0.000 1.489 85 I HN 0.382 nan 8.210 nan 0.000 0.702 86 I N 4.914 125.539 120.570 0.093 0.000 2.588 86 I HA 0.186 4.356 4.170 0.000 0.000 0.283 86 I C 0.034 176.238 176.117 0.145 0.000 1.119 86 I CA -0.093 61.277 61.300 0.116 0.000 1.419 86 I CB 0.496 38.553 38.000 0.096 0.000 1.394 86 I HN 0.084 nan 8.210 nan 0.000 0.562 87 V N 6.379 126.376 119.914 0.139 0.000 2.841 87 V HA 0.423 4.543 4.120 0.000 0.000 0.310 87 V C -0.574 175.643 176.094 0.205 0.000 1.090 87 V CA -0.723 61.702 62.300 0.209 0.000 0.930 87 V CB 1.724 33.658 31.823 0.184 0.000 1.014 87 V HN 0.698 nan 8.190 nan 0.000 0.425 88 Y N 0.089 120.406 120.300 0.028 0.000 2.833 88 Y HA 0.809 5.359 4.550 0.000 0.000 0.323 88 Y C -0.651 175.273 175.900 0.040 0.000 1.220 88 Y CA -1.200 56.925 58.100 0.042 0.000 1.174 88 Y CB 1.313 39.898 38.460 0.209 0.000 1.404 88 Y HN 0.464 nan 8.280 nan 0.000 0.607 89 D N -0.040 120.111 120.400 -0.415 0.000 2.248 89 D HA 0.350 4.990 4.640 0.000 0.000 0.246 89 D C -0.696 175.179 176.300 -0.708 0.000 1.027 89 D CA -0.409 53.295 54.000 -0.495 0.000 0.853 89 D CB 2.504 43.196 40.800 -0.181 0.000 1.243 89 D HN 0.483 nan 8.370 nan 0.000 0.462 90 V N 2.580 122.184 119.914 -0.516 0.000 2.940 90 V HA 0.182 4.302 4.120 0.000 0.000 0.366 90 V C 0.833 176.837 176.094 -0.149 0.000 1.353 90 V CA 0.159 62.273 62.300 -0.311 0.000 1.232 90 V CB 0.683 32.373 31.823 -0.222 0.000 1.278 90 V HN 0.643 nan 8.190 nan 0.000 0.546 91 T N -1.659 112.816 114.554 -0.132 0.000 3.417 91 T HA 0.138 4.488 4.350 0.000 0.000 0.279 91 T C 0.047 174.715 174.700 -0.053 0.000 0.918 91 T CA -0.060 61.995 62.100 -0.074 0.000 1.005 91 T CB 0.722 69.551 68.868 -0.066 0.000 1.212 91 T HN 0.313 nan 8.240 nan 0.000 0.510 92 D N 2.469 122.834 120.400 -0.059 0.000 2.458 92 D HA 0.190 4.830 4.640 0.000 0.000 0.258 92 D C 0.604 176.901 176.300 -0.005 0.000 1.134 92 D CA -0.158 53.825 54.000 -0.029 0.000 0.915 92 D CB 1.460 42.242 40.800 -0.030 0.000 1.028 92 D HN 0.258 nan 8.370 nan 0.000 0.508 93 Q N 1.144 120.955 119.800 0.019 0.000 2.449 93 Q HA -0.230 4.111 4.340 0.000 0.000 0.214 93 Q C 1.405 177.461 176.000 0.095 0.000 0.986 93 Q CA 1.234 57.085 55.803 0.079 0.000 0.893 93 Q CB 0.361 29.141 28.738 0.071 0.000 0.940 93 Q HN 0.208 nan 8.270 nan 0.000 0.477 94 E N 0.120 120.346 120.200 0.044 0.000 2.118 94 E HA -0.174 4.176 4.350 0.000 0.000 0.195 94 E C 1.786 178.403 176.600 0.029 0.000 0.992 94 E CA 1.645 58.062 56.400 0.028 0.000 0.804 94 E CB -0.452 29.253 29.700 0.008 0.000 0.741 94 E HN 0.313 nan 8.360 nan 0.000 0.458 95 S N -0.972 114.749 115.700 0.035 0.000 2.359 95 S HA -0.183 4.287 4.470 0.000 0.000 0.224 95 S C 1.917 176.569 174.600 0.085 0.000 1.035 95 S CA 1.236 59.449 58.200 0.021 0.000 1.018 95 S CB -0.734 62.468 63.200 0.003 0.000 0.876 95 S HN 0.437 nan 8.310 nan 0.000 0.448 96 F N 3.232 123.220 119.950 0.063 0.000 2.171 96 F HA -0.001 4.526 4.527 0.000 0.000 0.300 96 F C 2.131 177.912 175.800 -0.032 0.000 1.090 96 F CA 1.646 59.714 58.000 0.112 0.000 1.293 96 F CB -0.724 38.399 39.000 0.205 0.000 1.013 96 F HN 0.281 nan 8.300 nan 0.000 0.486 97 N N 0.562 119.194 118.700 -0.114 0.000 2.166 97 N HA -0.147 4.594 4.740 0.000 0.000 0.186 97 N C 2.150 177.545 175.510 -0.191 0.000 1.019 97 N CA 1.327 54.257 53.050 -0.199 0.000 0.856 97 N CB -0.945 37.507 38.487 -0.059 0.000 0.993 97 N HN 0.474 nan 8.380 nan 0.000 0.426 98 G N 1.144 109.868 108.800 -0.126 0.000 2.442 98 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 98 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 98 G C 1.720 176.577 174.900 -0.072 0.000 1.141 98 G CA 0.771 45.821 45.100 -0.085 0.000 0.763 98 G HN 0.197 nan 8.290 nan 0.000 0.554 99 V N 0.904 120.715 119.914 -0.172 0.000 2.392 99 V HA -0.209 3.912 4.120 0.000 0.000 0.249 99 V C 2.718 178.868 176.094 0.093 0.000 1.059 99 V CA 2.158 64.426 62.300 -0.053 0.000 1.051 99 V CB -0.489 31.240 31.823 -0.156 0.000 0.658 99 V HN 0.388 nan 8.190 nan 0.000 0.455 100 K N -0.200 120.186 120.400 -0.024 0.000 2.032 100 K HA -0.185 4.135 4.320 0.000 0.000 0.209 100 K C 2.213 178.914 176.600 0.169 0.000 1.048 100 K CA 1.981 58.356 56.287 0.148 0.000 0.927 100 K CB -0.295 32.158 32.500 -0.079 0.000 0.712 100 K HN 0.399 nan 8.250 nan 0.000 0.441 101 M N -0.480 119.208 119.600 0.148 0.000 2.200 101 M HA -0.132 4.348 4.480 0.000 0.000 0.265 101 M C 1.546 177.994 176.300 0.248 0.000 1.066 101 M CA 1.442 56.853 55.300 0.184 0.000 1.127 101 M CB -0.056 32.658 32.600 0.191 0.000 1.379 101 M HN 0.183 nan 8.290 nan 0.000 0.420 102 W N 0.417 121.746 121.300 0.048 0.000 2.363 102 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 102 W C 1.846 178.371 176.519 0.010 0.000 1.212 102 W CA 1.006 58.370 57.345 0.031 0.000 1.260 102 W CB -0.633 28.831 29.460 0.007 0.000 1.131 102 W HN 0.179 nan 8.180 nan 0.000 0.530 103 L N -0.107 121.237 121.223 0.201 0.000 2.079 103 L HA -0.239 4.101 4.340 0.000 0.000 0.210 103 L C 2.460 179.352 176.870 0.037 0.000 1.081 103 L CA 1.929 56.819 54.840 0.083 0.000 0.752 103 L CB -1.393 40.701 42.059 0.059 0.000 0.896 103 L HN -0.003 nan 8.230 nan 0.000 0.433 104 Q N -0.505 119.331 119.800 0.059 0.000 2.135 104 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 104 Q C 2.073 178.103 176.000 0.050 0.000 0.981 104 Q CA 1.500 57.330 55.803 0.045 0.000 0.856 104 Q CB -0.037 28.736 28.738 0.059 0.000 0.902 104 Q HN 0.407 nan 8.270 nan 0.000 0.425 105 E N 0.052 120.271 120.200 0.032 0.000 2.058 105 E HA -0.173 4.177 4.350 0.000 0.000 0.194 105 E C 2.050 178.765 176.600 0.191 0.000 0.997 105 E CA 1.366 57.834 56.400 0.113 0.000 0.801 105 E CB -0.294 29.346 29.700 -0.100 0.000 0.746 105 E HN 0.521 nan 8.360 nan 0.000 0.450 106 I N 1.480 122.060 120.570 0.016 0.000 2.264 106 I HA -0.265 3.905 4.170 0.000 0.000 0.248 106 I C 1.744 177.875 176.117 0.023 0.000 1.111 106 I CA 1.163 62.449 61.300 -0.023 0.000 1.382 106 I CB -0.361 37.571 38.000 -0.113 0.000 1.060 106 I HN -0.054 nan 8.210 nan 0.000 0.418 107 D N 0.749 121.156 120.400 0.013 0.000 2.149 107 D HA -0.146 4.494 4.640 0.000 0.000 0.198 107 D C 2.222 178.511 176.300 -0.018 0.000 0.990 107 D CA 1.248 55.243 54.000 -0.009 0.000 0.839 107 D CB -0.094 40.699 40.800 -0.011 0.000 0.948 107 D HN 0.257 nan 8.370 nan 0.000 0.460 108 R N -1.547 118.944 120.500 -0.015 0.000 2.334 108 R HA 0.145 4.485 4.340 0.000 0.000 0.212 108 R C 0.959 177.116 176.300 -0.239 0.000 0.897 108 R CA 0.052 56.072 56.100 -0.133 0.000 1.056 108 R CB 0.423 30.600 30.300 -0.204 0.000 1.046 108 R HN 0.261 nan 8.270 nan 0.000 0.513 109 Y N -0.808 119.507 120.300 0.024 0.000 2.498 109 Y HA 0.379 4.929 4.550 0.000 0.000 0.259 109 Y C 0.570 176.499 175.900 0.050 0.000 1.086 109 Y CA -0.249 57.886 58.100 0.058 0.000 1.287 109 Y CB 1.035 39.589 38.460 0.158 0.000 1.146 109 Y HN -0.120 nan 8.280 nan 0.000 0.523 110 A N 0.417 123.318 122.820 0.136 0.000 2.310 110 A HA 0.506 4.826 4.320 0.000 0.000 0.304 110 A C -0.105 177.473 177.584 -0.011 0.000 1.231 110 A CA -0.532 51.527 52.037 0.038 0.000 0.799 110 A CB 0.054 19.045 19.000 -0.014 0.000 1.162 110 A HN 0.062 nan 8.150 nan 0.000 0.486 111 T N 1.992 116.530 114.554 -0.027 0.000 2.946 111 T HA 0.054 4.404 4.350 0.000 0.000 0.311 111 T C 1.747 176.421 174.700 -0.043 0.000 1.063 111 T CA 0.839 62.916 62.100 -0.037 0.000 1.139 111 T CB 0.636 69.481 68.868 -0.039 0.000 0.994 111 T HN 0.739 nan 8.240 nan 0.000 0.547 112 S N 2.349 118.025 115.700 -0.041 0.000 2.453 112 S HA -0.210 4.260 4.470 0.000 0.000 0.250 112 S C 2.251 176.824 174.600 -0.045 0.000 1.044 112 S CA 1.876 60.050 58.200 -0.042 0.000 1.010 112 S CB -0.582 62.595 63.200 -0.038 0.000 0.793 112 S HN 0.839 nan 8.310 nan 0.000 0.493 113 T N 1.702 116.228 114.554 -0.046 0.000 2.788 113 T HA -0.032 4.318 4.350 0.000 0.000 0.268 113 T C 0.827 175.494 174.700 -0.056 0.000 1.044 113 T CA 0.615 62.687 62.100 -0.047 0.000 1.139 113 T CB -0.350 68.491 68.868 -0.045 0.000 0.867 113 T HN 0.253 nan 8.240 nan 0.000 0.454 114 V N 4.194 124.069 119.914 -0.065 0.000 2.555 114 V HA -0.033 4.087 4.120 0.000 0.000 0.299 114 V C 0.380 176.432 176.094 -0.071 0.000 1.012 114 V CA 0.196 62.451 62.300 -0.075 0.000 1.180 114 V CB -1.203 30.569 31.823 -0.085 0.000 0.887 114 V HN 0.344 nan 8.190 nan 0.000 0.476 115 L N 6.482 127.662 121.223 -0.071 0.000 2.319 115 L HA 0.507 4.847 4.340 0.000 0.000 0.280 115 L C 0.633 177.454 176.870 -0.081 0.000 1.099 115 L CA -0.422 54.374 54.840 -0.073 0.000 0.828 115 L CB 0.012 42.025 42.059 -0.078 0.000 1.150 115 L HN 0.705 nan 8.230 nan 0.000 0.442 116 K N 3.884 124.239 120.400 -0.075 0.000 2.512 116 K HA 0.914 5.234 4.320 0.000 0.000 0.272 116 K C -0.781 175.781 176.600 -0.063 0.000 1.033 116 K CA -0.926 55.317 56.287 -0.074 0.000 1.096 116 K CB 1.739 34.199 32.500 -0.067 0.000 1.498 116 K HN 0.538 nan 8.250 nan 0.000 0.629 117 L N -0.832 120.370 121.223 -0.035 0.000 2.921 117 L HA 0.380 4.720 4.340 0.000 0.000 0.261 117 L C -2.248 174.660 176.870 0.065 0.000 0.984 117 L CA -1.004 53.841 54.840 0.008 0.000 0.951 117 L CB 1.867 43.908 42.059 -0.029 0.000 1.495 117 L HN 0.643 nan 8.230 nan 0.000 0.414 118 L N 2.327 123.646 121.223 0.160 0.000 2.354 118 L HA 0.913 5.253 4.340 0.000 0.000 0.264 118 L C -1.314 175.816 176.870 0.432 0.000 1.008 118 L CA -0.429 54.524 54.840 0.189 0.000 0.819 118 L CB 2.221 44.325 42.059 0.074 0.000 1.339 118 L HN 0.357 nan 8.230 nan 0.000 0.420 119 V N 1.410 121.536 119.914 0.353 0.000 2.962 119 V HA 0.819 4.939 4.120 0.000 0.000 0.313 119 V C 0.018 176.545 176.094 0.723 0.000 1.099 119 V CA -0.567 62.071 62.300 0.563 0.000 0.971 119 V CB 1.808 33.857 31.823 0.377 0.000 1.028 119 V HN 0.876 nan 8.190 nan 0.000 0.430 120 G N 2.530 111.838 108.800 0.846 0.000 2.422 120 G HA2 0.608 4.568 3.960 0.000 0.000 0.317 120 G HA3 0.608 4.568 3.960 0.000 0.000 0.317 120 G C -0.544 174.536 174.900 0.300 0.000 1.210 120 G CA -0.513 45.003 45.100 0.694 0.000 0.930 120 G HN 0.739 nan 8.290 nan 0.000 0.468 121 N N 1.310 120.084 118.700 0.123 0.000 2.989 121 N HA 0.304 5.044 4.740 0.000 0.000 0.338 121 N C -0.118 175.368 175.510 -0.040 0.000 1.369 121 N CA -0.895 52.167 53.050 0.020 0.000 0.794 121 N CB 0.627 39.092 38.487 -0.036 0.000 1.359 121 N HN 0.157 nan 8.380 nan 0.000 0.609 122 K N -0.556 119.815 120.400 -0.049 0.000 3.196 122 K HA -0.189 4.131 4.320 0.000 0.000 0.261 122 K C 0.694 177.275 176.600 -0.032 0.000 0.872 122 K CA 0.265 56.521 56.287 -0.052 0.000 0.645 122 K CB -2.253 30.193 32.500 -0.090 0.000 1.433 122 K HN 0.675 nan 8.250 nan 0.000 0.471 123 C N -0.402 118.895 119.300 -0.005 0.000 2.697 123 C HA 0.108 4.568 4.460 0.000 0.000 0.267 123 C C 1.412 176.400 174.990 -0.004 0.000 1.278 123 C CA -0.260 58.762 59.018 0.007 0.000 1.708 123 C CB -0.195 27.560 27.740 0.026 0.000 1.860 123 C HN 0.394 nan 8.230 nan 0.000 0.589 124 D N 0.102 120.497 120.400 -0.007 0.000 2.388 124 D HA 0.083 4.723 4.640 0.000 0.000 0.208 124 D C 0.543 176.837 176.300 -0.010 0.000 1.035 124 D CA 0.346 54.341 54.000 -0.009 0.000 0.875 124 D CB 0.271 41.067 40.800 -0.008 0.000 0.984 124 D HN 0.387 nan 8.370 nan 0.000 0.508 125 L N 1.750 122.965 121.223 -0.013 0.000 2.923 125 L HA 0.185 4.525 4.340 0.000 0.000 0.231 125 L C 1.108 177.971 176.870 -0.012 0.000 1.300 125 L CA 0.048 54.880 54.840 -0.013 0.000 1.184 125 L CB 0.001 42.050 42.059 -0.017 0.000 1.511 125 L HN -0.310 nan 8.230 nan 0.000 0.448 126 K N -0.507 119.888 120.400 -0.009 0.000 2.432 126 K HA 0.011 4.331 4.320 0.000 0.000 0.196 126 K C 0.609 177.206 176.600 -0.004 0.000 1.038 126 K CA 0.602 56.886 56.287 -0.005 0.000 0.986 126 K CB 0.285 32.784 32.500 -0.002 0.000 0.782 126 K HN 0.536 nan 8.250 nan 0.000 0.485 127 D N 0.916 121.312 120.400 -0.006 0.000 2.378 127 D HA -0.068 4.572 4.640 0.000 0.000 0.227 127 D C 0.482 176.778 176.300 -0.006 0.000 1.012 127 D CA 1.022 55.019 54.000 -0.005 0.000 0.905 127 D CB 0.316 41.112 40.800 -0.006 0.000 0.895 127 D HN 0.186 nan 8.370 nan 0.000 0.532 128 K N 0.173 120.569 120.400 -0.008 0.000 2.722 128 K HA 0.081 4.401 4.320 0.000 0.000 0.174 128 K C 0.513 177.105 176.600 -0.013 0.000 1.173 128 K CA -0.255 56.027 56.287 -0.009 0.000 1.143 128 K CB 1.364 33.858 32.500 -0.011 0.000 0.850 128 K HN 0.042 nan 8.250 nan 0.000 0.477 129 R N -0.630 119.863 120.500 -0.012 0.000 2.896 129 R HA 0.411 4.752 4.340 0.000 0.000 0.258 129 R C 0.447 176.739 176.300 -0.014 0.000 1.240 129 R CA -0.525 55.565 56.100 -0.017 0.000 1.109 129 R CB 0.149 30.442 30.300 -0.012 0.000 1.081 129 R HN -0.135 nan 8.270 nan 0.000 0.562 130 V N -1.091 118.813 119.914 -0.016 0.000 5.713 130 V HA 0.103 4.223 4.120 0.000 0.000 0.090 130 V C 0.050 176.138 176.094 -0.010 0.000 0.847 130 V CA 0.055 62.349 62.300 -0.011 0.000 1.307 130 V CB 0.215 32.031 31.823 -0.013 0.000 2.300 130 V HN 0.690 nan 8.190 nan 0.000 0.453 131 V N 1.257 121.158 119.914 -0.021 0.000 2.617 131 V HA 0.252 4.373 4.120 0.000 0.000 0.304 131 V C -0.015 176.069 176.094 -0.016 0.000 1.040 131 V CA -0.068 62.202 62.300 -0.051 0.000 1.149 131 V CB -0.411 31.322 31.823 -0.150 0.000 0.914 131 V HN 0.630 nan 8.190 nan 0.000 0.487 132 E N 2.633 122.828 120.200 -0.008 0.000 2.312 132 E HA 0.192 4.542 4.350 0.000 0.000 0.259 132 E C 0.242 176.907 176.600 0.109 0.000 1.122 132 E CA -0.412 56.025 56.400 0.061 0.000 0.922 132 E CB 0.667 30.400 29.700 0.056 0.000 1.109 132 E HN 0.822 nan 8.360 nan 0.000 0.442 133 Y N 1.724 122.054 120.300 0.051 0.000 2.207 133 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 133 Y C 1.291 177.246 175.900 0.091 0.000 1.156 133 Y CA 1.988 60.154 58.100 0.109 0.000 1.182 133 Y CB -0.069 38.448 38.460 0.095 0.000 0.979 133 Y HN 0.508 nan 8.280 nan 0.000 0.521 134 D N -0.618 119.725 120.400 -0.095 0.000 2.144 134 D HA -0.147 4.493 4.640 0.000 0.000 0.200 134 D C 2.415 178.637 176.300 -0.130 0.000 0.978 134 D CA 1.611 55.498 54.000 -0.188 0.000 0.833 134 D CB -0.553 40.204 40.800 -0.072 0.000 0.961 134 D HN 0.333 nan 8.370 nan 0.000 0.470 135 V N 1.427 121.285 119.914 -0.093 0.000 2.343 135 V HA -0.228 3.893 4.120 0.000 0.000 0.247 135 V C 2.547 178.595 176.094 -0.076 0.000 1.051 135 V CA 1.866 64.117 62.300 -0.083 0.000 1.036 135 V CB -1.039 30.702 31.823 -0.136 0.000 0.654 135 V HN 0.193 nan 8.190 nan 0.000 0.451 136 A N 0.232 122.939 122.820 -0.189 0.000 1.897 136 A HA -0.207 4.113 4.320 0.000 0.000 0.215 136 A C 2.278 179.871 177.584 0.015 0.000 1.181 136 A CA 2.040 53.965 52.037 -0.187 0.000 0.620 136 A CB -0.491 18.211 19.000 -0.496 0.000 0.821 136 A HN 0.483 nan 8.150 nan 0.000 0.443 137 K N 0.138 120.527 120.400 -0.018 0.000 2.103 137 K HA -0.199 4.121 4.320 0.000 0.000 0.207 137 K C 1.917 178.527 176.600 0.016 0.000 1.048 137 K CA 1.891 58.177 56.287 -0.002 0.000 0.930 137 K CB -0.148 32.179 32.500 -0.288 0.000 0.716 137 K HN 0.509 nan 8.250 nan 0.000 0.444 138 E N -0.582 119.627 120.200 0.015 0.000 2.046 138 E HA -0.158 4.193 4.350 0.000 0.000 0.190 138 E C 1.705 178.378 176.600 0.122 0.000 0.982 138 E CA 1.159 57.590 56.400 0.052 0.000 0.800 138 E CB -0.422 29.308 29.700 0.051 0.000 0.756 138 E HN 0.315 nan 8.360 nan 0.000 0.449 139 F N 0.869 120.828 119.950 0.014 0.000 2.126 139 F HA -0.071 4.456 4.527 0.000 0.000 0.299 139 F C 2.015 177.815 175.800 -0.000 0.000 1.096 139 F CA 1.568 59.581 58.000 0.021 0.000 1.255 139 F CB -0.819 38.227 39.000 0.076 0.000 0.997 139 F HN 0.146 nan 8.300 nan 0.000 0.479 140 A N -0.192 122.605 122.820 -0.038 0.000 1.873 140 A HA -0.167 4.153 4.320 0.000 0.000 0.215 140 A C 2.104 179.618 177.584 -0.117 0.000 1.186 140 A CA 1.813 53.773 52.037 -0.128 0.000 0.616 140 A CB -0.992 18.030 19.000 0.037 0.000 0.823 140 A HN 0.418 nan 8.150 nan 0.000 0.442 141 D N 0.104 120.478 120.400 -0.044 0.000 2.144 141 D HA -0.068 4.572 4.640 0.000 0.000 0.199 141 D C 2.213 178.471 176.300 -0.070 0.000 0.984 141 D CA 1.348 55.324 54.000 -0.039 0.000 0.834 141 D CB -0.247 40.546 40.800 -0.011 0.000 0.955 141 D HN 0.429 nan 8.370 nan 0.000 0.465 142 A N 1.212 123.980 122.820 -0.087 0.000 1.940 142 A HA -0.164 4.156 4.320 0.000 0.000 0.219 142 A C 1.887 179.380 177.584 -0.152 0.000 1.176 142 A CA 1.162 53.144 52.037 -0.092 0.000 0.631 142 A CB -0.293 18.675 19.000 -0.053 0.000 0.814 142 A HN 0.164 nan 8.150 nan 0.000 0.446 143 N N -0.541 118.006 118.700 -0.255 0.000 2.336 143 N HA 0.022 4.763 4.740 0.000 0.000 0.189 143 N C -0.606 174.810 175.510 -0.156 0.000 1.113 143 N CA 0.401 53.300 53.050 -0.251 0.000 0.858 143 N CB 0.118 38.357 38.487 -0.413 0.000 0.970 143 N HN 0.431 nan 8.380 nan 0.000 0.471 144 K N 0.369 120.699 120.400 -0.117 0.000 3.181 144 K HA -0.152 4.168 4.320 0.000 0.000 0.269 144 K C -0.473 176.081 176.600 -0.076 0.000 1.097 144 K CA 0.396 56.636 56.287 -0.079 0.000 0.783 144 K CB -1.449 31.010 32.500 -0.067 0.000 1.267 144 K HN 0.295 nan 8.250 nan 0.000 0.484 145 M N 0.932 120.485 119.600 -0.078 0.000 2.267 145 M HA 0.404 4.884 4.480 0.000 0.000 0.289 145 M C -2.706 173.591 176.300 -0.006 0.000 1.043 145 M CA -1.828 53.438 55.300 -0.056 0.000 0.928 145 M CB 2.172 34.717 32.600 -0.090 0.000 1.613 145 M HN -0.193 nan 8.290 nan 0.000 0.450 146 P HA 0.341 nan 4.420 nan 0.000 0.274 146 P C -1.491 175.919 177.300 0.184 0.000 1.256 146 P CA -0.080 63.063 63.100 0.070 0.000 0.795 146 P CB 0.780 32.500 31.700 0.034 0.000 1.038 147 F N 0.905 120.872 119.950 0.028 0.000 3.055 147 F HA 0.375 4.902 4.527 0.000 0.000 0.358 147 F C -2.238 173.630 175.800 0.113 0.000 1.262 147 F CA -0.914 57.124 58.000 0.065 0.000 1.172 147 F CB -0.047 38.989 39.000 0.060 0.000 1.503 147 F HN -0.060 nan 8.300 nan 0.000 0.621 148 L N 4.014 125.027 121.223 -0.349 0.000 2.332 148 L HA 0.666 5.006 4.340 0.000 0.000 0.269 148 L C 0.003 176.489 176.870 -0.639 0.000 1.016 148 L CA -0.574 53.989 54.840 -0.460 0.000 0.809 148 L CB 1.666 43.630 42.059 -0.157 0.000 1.280 148 L HN 0.688 nan 8.230 nan 0.000 0.447 149 E N -0.755 119.150 120.200 -0.491 0.000 2.404 149 E HA 0.843 5.193 4.350 0.000 0.000 0.264 149 E C -1.572 175.001 176.600 -0.044 0.000 0.946 149 E CA -0.583 55.708 56.400 -0.182 0.000 0.806 149 E CB 2.146 31.757 29.700 -0.149 0.000 1.334 149 E HN 0.716 nan 8.360 nan 0.000 0.429 150 T N -1.371 113.216 114.554 0.055 0.000 2.977 150 T HA 0.312 4.663 4.350 0.000 0.000 0.345 150 T C -0.503 174.225 174.700 0.047 0.000 1.562 150 T CA -0.941 61.179 62.100 0.034 0.000 1.090 150 T CB 1.090 69.990 68.868 0.053 0.000 1.383 150 T HN 0.319 nan 8.240 nan 0.000 0.484 151 S N 0.403 116.113 115.700 0.018 0.000 2.572 151 S HA 0.388 4.858 4.470 0.000 0.000 0.262 151 S C 1.849 176.464 174.600 0.024 0.000 1.375 151 S CA -0.086 58.123 58.200 0.014 0.000 0.996 151 S CB 0.062 63.262 63.200 0.001 0.000 0.892 151 S HN 1.116 nan 8.310 nan 0.000 0.562 152 A N 0.093 122.920 122.820 0.013 0.000 1.930 152 A HA 0.115 4.435 4.320 0.000 0.000 0.215 152 A C 1.561 179.152 177.584 0.012 0.000 1.176 152 A CA 0.961 53.005 52.037 0.012 0.000 0.632 152 A CB -0.423 18.575 19.000 -0.002 0.000 0.819 152 A HN 0.537 nan 8.150 nan 0.000 0.445 153 L N -0.362 120.864 121.223 0.006 0.000 2.334 153 L HA 0.175 4.515 4.340 0.000 0.000 0.195 153 L C -0.084 176.790 176.870 0.006 0.000 1.281 153 L CA 0.761 55.603 54.840 0.004 0.000 1.004 153 L CB -0.708 41.350 42.059 -0.001 0.000 1.119 153 L HN 0.099 nan 8.230 nan 0.000 0.575 154 D N 1.011 121.412 120.400 0.001 0.000 2.470 154 D HA 0.181 4.822 4.640 0.000 0.000 0.226 154 D C -0.215 176.085 176.300 -0.001 0.000 1.196 154 D CA 0.233 54.232 54.000 -0.001 0.000 0.979 154 D CB 0.002 40.799 40.800 -0.006 0.000 1.059 154 D HN 0.222 nan 8.370 nan 0.000 0.515 155 S N -0.484 115.220 115.700 0.006 0.000 2.204 155 S HA 0.144 4.615 4.470 0.000 0.000 0.147 155 S C 0.853 175.461 174.600 0.012 0.000 1.711 155 S CA -0.754 57.452 58.200 0.010 0.000 1.274 155 S CB 0.739 63.955 63.200 0.026 0.000 1.257 155 S HN 0.052 nan 8.310 nan 0.000 0.404 156 T N 2.146 116.698 114.554 -0.003 0.000 3.113 156 T HA 0.009 4.359 4.350 0.000 0.000 0.263 156 T C 1.495 176.187 174.700 -0.014 0.000 1.143 156 T CA 0.595 62.686 62.100 -0.015 0.000 1.090 156 T CB -0.317 68.532 68.868 -0.032 0.000 0.922 156 T HN 0.546 nan 8.240 nan 0.000 0.521 157 N N 1.067 119.767 118.700 -0.001 0.000 2.396 157 N HA -0.015 4.725 4.740 0.000 0.000 0.180 157 N C 1.860 177.401 175.510 0.051 0.000 1.028 157 N CA 0.469 53.523 53.050 0.006 0.000 0.893 157 N CB -0.208 38.271 38.487 -0.012 0.000 0.967 157 N HN 0.276 nan 8.380 nan 0.000 0.440 158 V N 2.033 121.996 119.914 0.081 0.000 2.343 158 V HA -0.223 3.897 4.120 0.000 0.000 0.247 158 V C 2.057 178.292 176.094 0.234 0.000 1.051 158 V CA 1.589 63.993 62.300 0.173 0.000 1.036 158 V CB -0.537 31.387 31.823 0.170 0.000 0.654 158 V HN 0.336 nan 8.190 nan 0.000 0.451 159 E N 0.446 120.705 120.200 0.098 0.000 2.085 159 E HA -0.236 4.114 4.350 0.000 0.000 0.194 159 E C 1.902 178.573 176.600 0.118 0.000 0.994 159 E CA 1.519 57.953 56.400 0.056 0.000 0.801 159 E CB -0.359 29.266 29.700 -0.124 0.000 0.743 159 E HN 0.672 nan 8.360 nan 0.000 0.453 160 D N 1.257 121.690 120.400 0.055 0.000 2.149 160 D HA -0.160 4.480 4.640 0.000 0.000 0.198 160 D C 1.982 178.342 176.300 0.099 0.000 0.990 160 D CA 1.256 55.282 54.000 0.043 0.000 0.839 160 D CB -0.263 40.541 40.800 0.006 0.000 0.948 160 D HN 0.193 nan 8.370 nan 0.000 0.460 161 A N 0.580 123.488 122.820 0.147 0.000 1.940 161 A HA -0.161 4.159 4.320 0.000 0.000 0.219 161 A C 2.005 179.658 177.584 0.115 0.000 1.176 161 A CA 0.974 53.081 52.037 0.118 0.000 0.631 161 A CB -0.847 18.238 19.000 0.141 0.000 0.814 161 A HN 0.090 nan 8.150 nan 0.000 0.446 162 F N 0.100 120.081 119.950 0.052 0.000 2.128 162 F HA -0.050 4.477 4.527 0.000 0.000 0.295 162 F C 2.160 177.992 175.800 0.054 0.000 1.100 162 F CA 1.260 59.304 58.000 0.073 0.000 1.260 162 F CB -0.454 38.623 39.000 0.129 0.000 1.009 162 F HN 0.085 nan 8.300 nan 0.000 0.476 163 L N -1.022 120.341 121.223 0.233 0.000 2.079 163 L HA -0.228 4.112 4.340 0.000 0.000 0.210 163 L C 2.266 179.173 176.870 0.061 0.000 1.081 163 L CA 1.585 56.504 54.840 0.131 0.000 0.752 163 L CB -1.469 40.631 42.059 0.067 0.000 0.896 163 L HN 0.139 nan 8.230 nan 0.000 0.433 164 T N -0.278 114.301 114.554 0.041 0.000 2.746 164 T HA -0.160 4.190 4.350 0.000 0.000 0.267 164 T C 2.015 176.686 174.700 -0.048 0.000 1.039 164 T CA 1.287 63.383 62.100 -0.006 0.000 1.142 164 T CB -0.108 68.757 68.868 -0.006 0.000 0.866 164 T HN 0.223 nan 8.240 nan 0.000 0.444 165 M N 0.614 120.173 119.600 -0.068 0.000 2.132 165 M HA -0.032 4.448 4.480 0.000 0.000 0.263 165 M C 2.828 179.018 176.300 -0.184 0.000 1.065 165 M CA 1.388 56.604 55.300 -0.140 0.000 1.122 165 M CB -0.520 31.953 32.600 -0.211 0.000 1.365 165 M HN 0.314 nan 8.290 nan 0.000 0.411 166 A N 0.694 123.444 122.820 -0.117 0.000 1.873 166 A HA -0.160 4.160 4.320 0.000 0.000 0.215 166 A C 2.122 179.596 177.584 -0.183 0.000 1.186 166 A CA 1.476 53.409 52.037 -0.174 0.000 0.616 166 A CB -0.601 18.456 19.000 0.096 0.000 0.823 166 A HN 0.444 nan 8.150 nan 0.000 0.442 167 R N -0.685 119.765 120.500 -0.083 0.000 2.096 167 R HA -0.138 4.202 4.340 0.000 0.000 0.235 167 R C 2.451 178.688 176.300 -0.106 0.000 1.127 167 R CA 1.498 57.555 56.100 -0.071 0.000 0.968 167 R CB -0.350 29.927 30.300 -0.037 0.000 0.861 167 R HN 0.666 nan 8.270 nan 0.000 0.440 168 Q N 0.590 120.316 119.800 -0.123 0.000 2.061 168 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 168 Q C 2.147 178.060 176.000 -0.145 0.000 0.984 168 Q CA 1.555 57.288 55.803 -0.116 0.000 0.846 168 Q CB -0.090 28.581 28.738 -0.111 0.000 0.902 168 Q HN 0.410 nan 8.270 nan 0.000 0.421 169 I N 0.175 120.594 120.570 -0.251 0.000 2.315 169 I HA -0.204 3.966 4.170 0.000 0.000 0.248 169 I C 2.260 178.269 176.117 -0.181 0.000 1.117 169 I CA 0.784 61.914 61.300 -0.284 0.000 1.404 169 I CB -0.309 37.319 38.000 -0.620 0.000 1.071 169 I HN 0.008 nan 8.210 nan 0.000 0.419 170 K N 1.879 122.168 120.400 -0.186 0.000 2.103 170 K HA -0.189 4.131 4.320 0.000 0.000 0.207 170 K C 1.838 178.408 176.600 -0.051 0.000 1.048 170 K CA 1.628 57.860 56.287 -0.091 0.000 0.930 170 K CB -0.221 32.212 32.500 -0.113 0.000 0.716 170 K HN 0.389 nan 8.250 nan 0.000 0.444 171 E N -0.495 119.670 120.200 -0.058 0.000 2.106 171 E HA -0.100 4.250 4.350 0.000 0.000 0.192 171 E C 1.867 178.459 176.600 -0.013 0.000 0.984 171 E CA 1.284 57.665 56.400 -0.032 0.000 0.806 171 E CB 0.029 29.705 29.700 -0.039 0.000 0.750 171 E HN 0.263 nan 8.360 nan 0.000 0.458 172 S N 0.584 116.273 115.700 -0.018 0.000 2.383 172 S HA -0.027 4.443 4.470 0.000 0.000 0.227 172 S C 1.412 176.040 174.600 0.046 0.000 1.026 172 S CA 0.735 58.939 58.200 0.006 0.000 0.981 172 S CB 0.085 63.284 63.200 -0.003 0.000 0.818 172 S HN 0.230 nan 8.310 nan 0.000 0.472 173 M N 2.402 122.047 119.600 0.075 0.000 2.888 173 M HA 0.247 4.727 4.480 0.000 0.000 0.216 173 M C 0.035 176.408 176.300 0.121 0.000 1.291 173 M CA 0.272 55.657 55.300 0.143 0.000 1.105 173 M CB -1.182 31.576 32.600 0.264 0.000 1.581 173 M HN 0.053 nan 8.290 nan 0.000 0.439 174 S N 0.000 115.744 115.700 0.073 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.236 58.200 0.060 0.000 1.107 174 S CB 0.000 63.221 63.200 0.035 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517