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 2uub_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 3.197 124.412 121.223 -0.013 0.000 2.464 2 L HA 0.382 4.722 4.340 -0.000 0.000 0.264 2 L C 1.421 178.283 176.870 -0.014 0.000 1.199 2 L CA 0.124 54.954 54.840 -0.016 0.000 0.818 2 L CB 0.994 43.040 42.059 -0.023 0.000 1.102 2 L HN 0.900 nan 8.230 nan 0.000 0.473 3 T N -4.172 110.373 114.554 -0.015 0.000 2.990 3 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 3 T C 0.229 174.923 174.700 -0.011 0.000 1.041 3 T CA -0.073 62.020 62.100 -0.011 0.000 1.010 3 T CB 0.281 69.142 68.868 -0.012 0.000 1.003 3 T HN 0.501 nan 8.240 nan 0.000 0.499 4 D N 1.446 121.834 120.400 -0.019 0.000 2.429 4 D HA 0.323 4.963 4.640 -0.000 0.000 0.255 4 D C -2.458 173.821 176.300 -0.036 0.000 1.257 4 D CA -2.032 51.955 54.000 -0.021 0.000 0.890 4 D CB 1.843 42.625 40.800 -0.030 0.000 1.267 4 D HN -0.119 nan 8.370 nan 0.000 0.521 5 P HA -0.099 nan 4.420 nan 0.000 0.218 5 P C 1.686 178.933 177.300 -0.089 0.000 1.146 5 P CA 0.562 63.632 63.100 -0.051 0.000 0.813 5 P CB 0.468 32.148 31.700 -0.033 0.000 0.778 6 I N -0.548 119.966 120.570 -0.094 0.000 2.193 6 I HA -0.125 4.045 4.170 -0.000 0.000 0.240 6 I C 2.259 178.292 176.117 -0.140 0.000 1.084 6 I CA 1.469 62.671 61.300 -0.164 0.000 1.365 6 I CB -1.950 35.949 38.000 -0.168 0.000 1.064 6 I HN -0.087 nan 8.210 nan 0.000 0.410 7 A N 0.765 123.524 122.820 -0.102 0.000 1.940 7 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 7 A C 2.097 179.621 177.584 -0.100 0.000 1.176 7 A CA 2.364 54.341 52.037 -0.100 0.000 0.631 7 A CB -0.941 18.014 19.000 -0.076 0.000 0.814 7 A HN 0.468 nan 8.150 nan 0.000 0.446 8 D N -0.830 119.518 120.400 -0.086 0.000 2.104 8 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 8 D C 1.963 178.208 176.300 -0.091 0.000 0.994 8 D CA 1.915 55.869 54.000 -0.077 0.000 0.830 8 D CB -0.235 40.528 40.800 -0.062 0.000 0.959 8 D HN 0.471 nan 8.370 nan 0.000 0.452 9 M N -0.361 119.172 119.600 -0.112 0.000 2.086 9 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 9 M C 1.919 178.136 176.300 -0.138 0.000 1.067 9 M CA 1.292 56.517 55.300 -0.124 0.000 1.116 9 M CB -0.082 32.424 32.600 -0.157 0.000 1.348 9 M HN 0.105 nan 8.290 nan 0.000 0.407 10 L N -0.592 120.538 121.223 -0.156 0.000 2.127 10 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 10 L C 2.257 179.029 176.870 -0.163 0.000 1.089 10 L CA 1.576 56.310 54.840 -0.176 0.000 0.757 10 L CB -1.326 40.620 42.059 -0.190 0.000 0.899 10 L HN 0.385 nan 8.230 nan 0.000 0.434 11 T N -0.881 113.592 114.554 -0.135 0.000 2.809 11 T HA -0.076 4.274 4.350 -0.000 0.000 0.260 11 T C 2.034 176.673 174.700 -0.103 0.000 1.039 11 T CA 0.765 62.793 62.100 -0.120 0.000 1.141 11 T CB -0.093 68.717 68.868 -0.098 0.000 0.869 11 T HN 0.263 nan 8.240 nan 0.000 0.437 12 R N 0.575 121.022 120.500 -0.089 0.000 2.103 12 R HA -0.058 4.282 4.340 -0.000 0.000 0.242 12 R C 2.384 178.634 176.300 -0.083 0.000 1.142 12 R CA 1.357 57.414 56.100 -0.072 0.000 0.960 12 R CB -0.632 29.635 30.300 -0.056 0.000 0.858 12 R HN 0.413 nan 8.270 nan 0.000 0.439 13 I N 0.040 120.548 120.570 -0.104 0.000 2.163 13 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 13 I C 2.835 178.878 176.117 -0.124 0.000 1.081 13 I CA 1.156 62.388 61.300 -0.114 0.000 1.353 13 I CB -0.362 37.555 38.000 -0.138 0.000 1.054 13 I HN 0.168 nan 8.210 nan 0.000 0.407 14 R N 1.156 121.569 120.500 -0.145 0.000 2.096 14 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 14 R C 2.140 178.366 176.300 -0.124 0.000 1.139 14 R CA 2.029 58.036 56.100 -0.155 0.000 0.952 14 R CB -0.184 30.011 30.300 -0.174 0.000 0.854 14 R HN 0.388 nan 8.270 nan 0.000 0.436 15 N N 0.358 118.997 118.700 -0.103 0.000 2.142 15 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 15 N C 1.611 177.074 175.510 -0.078 0.000 1.023 15 N CA 1.461 54.461 53.050 -0.084 0.000 0.852 15 N CB -0.432 38.015 38.487 -0.067 0.000 0.998 15 N HN 0.309 nan 8.380 nan 0.000 0.424 16 A N 0.974 123.753 122.820 -0.068 0.000 1.858 16 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 16 A C 2.405 179.966 177.584 -0.040 0.000 1.190 16 A CA 2.625 54.636 52.037 -0.044 0.000 0.617 16 A CB -1.448 17.532 19.000 -0.033 0.000 0.827 16 A HN 0.504 nan 8.150 nan 0.000 0.443 17 T N -2.168 112.362 114.554 -0.039 0.000 2.778 17 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 17 T C 1.821 176.395 174.700 -0.209 0.000 1.050 17 T CA 1.724 63.831 62.100 0.013 0.000 1.137 17 T CB -0.359 68.463 68.868 -0.077 0.000 0.860 17 T HN 0.301 nan 8.240 nan 0.000 0.468 18 R N 1.168 121.539 120.500 -0.215 0.000 2.237 18 R HA 0.122 4.462 4.340 -0.000 0.000 0.219 18 R C 2.062 178.184 176.300 -0.296 0.000 1.080 18 R CA 0.856 56.795 56.100 -0.268 0.000 0.995 18 R CB -0.507 29.709 30.300 -0.140 0.000 0.875 18 R HN 0.664 nan 8.270 nan 0.000 0.462 19 V N -4.854 114.923 119.914 -0.229 0.000 3.176 19 V HA 0.261 4.381 4.120 -0.000 0.000 0.332 19 V C -0.485 175.605 176.094 -0.006 0.000 1.414 19 V CA -0.775 61.482 62.300 -0.071 0.000 1.133 19 V CB -0.838 30.975 31.823 -0.016 0.000 1.088 19 V HN 0.327 nan 8.190 nan 0.000 0.473 20 Y N -0.357 119.862 120.300 -0.134 0.000 3.589 20 Y HA -0.225 4.325 4.550 -0.000 0.000 0.218 20 Y C 1.073 176.864 175.900 -0.181 0.000 1.234 20 Y CA 0.729 58.586 58.100 -0.405 0.000 1.576 20 Y CB -2.012 36.148 38.460 -0.501 0.000 1.487 20 Y HN 0.437 nan 8.280 nan 0.000 0.616 21 K N 0.865 121.307 120.400 0.070 0.000 2.336 21 K HA -0.030 4.290 4.320 -0.000 0.000 0.262 21 K C 1.411 178.119 176.600 0.180 0.000 0.992 21 K CA 0.308 56.648 56.287 0.089 0.000 0.927 21 K CB 0.645 33.175 32.500 0.050 0.000 0.956 21 K HN 0.545 nan 8.250 nan 0.000 0.495 22 E N 0.623 120.905 120.200 0.137 0.000 2.076 22 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 22 E C 0.158 176.844 176.600 0.144 0.000 0.979 22 E CA 0.704 57.214 56.400 0.185 0.000 0.807 22 E CB 0.400 30.188 29.700 0.148 0.000 0.761 22 E HN 0.608 nan 8.360 nan 0.000 0.454 23 S N -1.791 113.920 115.700 0.019 0.000 2.688 23 S HA 0.526 4.996 4.470 -0.000 0.000 0.275 23 S C -0.635 173.891 174.600 -0.124 0.000 1.175 23 S CA -0.536 57.568 58.200 -0.161 0.000 0.818 23 S CB 2.058 64.981 63.200 -0.462 0.000 1.157 23 S HN 0.013 nan 8.310 nan 0.000 0.482 24 T N 0.328 114.781 114.554 -0.168 0.000 3.012 24 T HA 0.540 4.889 4.350 -0.000 0.000 0.330 24 T C -2.430 172.214 174.700 -0.092 0.000 1.321 24 T CA -0.499 61.541 62.100 -0.100 0.000 1.067 24 T CB 1.443 70.270 68.868 -0.068 0.000 1.235 24 T HN 0.638 nan 8.240 nan 0.000 0.479 25 D N 1.662 122.034 120.400 -0.046 0.000 2.181 25 D HA 0.607 5.247 4.640 -0.000 0.000 0.248 25 D C -0.355 176.021 176.300 0.127 0.000 1.020 25 D CA -0.129 53.894 54.000 0.038 0.000 0.891 25 D CB 1.903 42.699 40.800 -0.008 0.000 1.187 25 D HN 0.523 nan 8.370 nan 0.000 0.443 26 V N -0.252 119.778 119.914 0.193 0.000 2.760 26 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 26 V C -2.960 173.123 176.094 -0.018 0.000 1.077 26 V CA -2.506 59.855 62.300 0.101 0.000 0.910 26 V CB 2.455 34.265 31.823 -0.022 0.000 1.008 26 V HN 0.261 nan 8.190 nan 0.000 0.424 27 P HA 0.218 nan 4.420 nan 0.000 0.262 27 P C -0.155 176.939 177.300 -0.343 0.000 1.182 27 P CA 0.735 63.488 63.100 -0.578 0.000 0.761 27 P CB 0.448 31.947 31.700 -0.335 0.000 0.795 28 A N 3.429 126.032 122.820 -0.361 0.000 2.407 28 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 28 A C 0.249 177.767 177.584 -0.109 0.000 1.082 28 A CA 0.408 52.346 52.037 -0.166 0.000 0.785 28 A CB -0.078 18.860 19.000 -0.105 0.000 1.020 28 A HN 0.596 nan 8.150 nan 0.000 0.489 29 S N 1.321 116.984 115.700 -0.061 0.000 2.578 29 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 29 S C 0.358 174.966 174.600 0.013 0.000 1.126 29 S CA -0.720 57.469 58.200 -0.017 0.000 0.878 29 S CB 0.924 64.120 63.200 -0.008 0.000 1.091 29 S HN 0.733 nan 8.310 nan 0.000 0.450 30 R N 0.406 120.936 120.500 0.051 0.000 2.097 30 R HA -0.060 4.280 4.340 -0.000 0.000 0.236 30 R C 1.892 178.268 176.300 0.126 0.000 1.135 30 R CA 2.073 58.218 56.100 0.075 0.000 0.934 30 R CB -0.626 29.719 30.300 0.075 0.000 0.846 30 R HN 0.636 nan 8.270 nan 0.000 0.431 31 F N 2.206 122.136 119.950 -0.034 0.000 2.087 31 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 31 F C 2.043 177.807 175.800 -0.061 0.000 1.100 31 F CA 1.609 59.587 58.000 -0.037 0.000 1.226 31 F CB -0.362 38.620 39.000 -0.030 0.000 0.983 31 F HN -0.126 nan 8.300 nan 0.000 0.479 32 K N -0.026 120.283 120.400 -0.153 0.000 2.057 32 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 32 K C 2.228 178.667 176.600 -0.268 0.000 1.049 32 K CA 1.616 57.718 56.287 -0.308 0.000 0.931 32 K CB -0.312 32.059 32.500 -0.216 0.000 0.714 32 K HN 0.384 nan 8.250 nan 0.000 0.440 33 E N 0.437 120.526 120.200 -0.186 0.000 2.077 33 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 33 E C 1.779 178.238 176.600 -0.234 0.000 0.989 33 E CA 1.293 57.530 56.400 -0.272 0.000 0.800 33 E CB 0.130 29.781 29.700 -0.081 0.000 0.746 33 E HN 0.157 nan 8.360 nan 0.000 0.452 34 E N 0.582 120.740 120.200 -0.070 0.000 2.085 34 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 34 E C 1.891 178.459 176.600 -0.054 0.000 0.994 34 E CA 1.120 57.522 56.400 0.002 0.000 0.801 34 E CB -0.144 29.632 29.700 0.125 0.000 0.743 34 E HN 0.349 nan 8.360 nan 0.000 0.453 35 I N -0.037 120.447 120.570 -0.145 0.000 2.226 35 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 35 I C 2.172 178.196 176.117 -0.156 0.000 1.100 35 I CA 0.811 62.013 61.300 -0.163 0.000 1.374 35 I CB -0.246 37.580 38.000 -0.290 0.000 1.057 35 I HN 0.148 nan 8.210 nan 0.000 0.413 36 L N 0.039 121.103 121.223 -0.264 0.000 2.042 36 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 36 L C 2.787 179.564 176.870 -0.155 0.000 1.076 36 L CA 1.278 55.931 54.840 -0.312 0.000 0.749 36 L CB -0.647 40.980 42.059 -0.720 0.000 0.893 36 L HN 0.209 nan 8.230 nan 0.000 0.432 37 R N 0.315 120.746 120.500 -0.114 0.000 2.112 37 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 37 R C 2.269 178.622 176.300 0.088 0.000 1.137 37 R CA 1.952 58.105 56.100 0.088 0.000 0.944 37 R CB -0.456 29.900 30.300 0.094 0.000 0.857 37 R HN 0.359 nan 8.270 nan 0.000 0.435 38 I N 0.652 121.257 120.570 0.058 0.000 2.179 38 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 38 I C 2.154 178.349 176.117 0.130 0.000 1.088 38 I CA 0.827 62.179 61.300 0.086 0.000 1.357 38 I CB -0.330 37.718 38.000 0.079 0.000 1.051 38 I HN 0.154 nan 8.210 nan 0.000 0.409 39 L N 0.986 122.283 121.223 0.122 0.000 2.043 39 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 39 L C 2.748 179.735 176.870 0.196 0.000 1.075 39 L CA 2.228 57.197 54.840 0.214 0.000 0.752 39 L CB -1.613 40.507 42.059 0.101 0.000 0.891 39 L HN 0.239 nan 8.230 nan 0.000 0.432 40 A N -0.718 122.190 122.820 0.146 0.000 1.835 40 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 40 A C 2.513 180.150 177.584 0.087 0.000 1.199 40 A CA 1.732 53.851 52.037 0.136 0.000 0.615 40 A CB -0.662 18.450 19.000 0.188 0.000 0.838 40 A HN 0.359 nan 8.150 nan 0.000 0.444 41 R N -0.470 120.083 120.500 0.087 0.000 2.119 41 R HA -0.199 4.140 4.340 -0.000 0.000 0.246 41 R C 1.497 177.807 176.300 0.017 0.000 1.146 41 R CA 1.904 58.036 56.100 0.053 0.000 0.962 41 R CB -0.239 30.098 30.300 0.062 0.000 0.863 41 R HN 0.470 nan 8.270 nan 0.000 0.442 42 E N -0.767 119.447 120.200 0.023 0.000 2.511 42 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 42 E C 0.815 177.253 176.600 -0.269 0.000 1.066 42 E CA 0.853 57.200 56.400 -0.088 0.000 0.871 42 E CB 0.312 30.019 29.700 0.011 0.000 0.863 42 E HN 0.660 nan 8.360 nan 0.000 0.520 43 G N 0.996 109.717 108.800 -0.132 0.000 2.198 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 43 G C 0.455 175.250 174.900 -0.176 0.000 1.042 43 G CA 0.313 45.327 45.100 -0.143 0.000 0.791 43 G HN 0.259 nan 8.290 nan 0.000 0.502 44 F N 0.106 120.060 119.950 0.007 0.000 2.619 44 F HA 0.398 4.925 4.527 -0.000 0.000 0.293 44 F C 1.722 177.487 175.800 -0.060 0.000 1.119 44 F CA 0.745 58.733 58.000 -0.021 0.000 1.445 44 F CB 0.267 39.258 39.000 -0.016 0.000 1.119 44 F HN 0.482 nan 8.300 nan 0.000 0.573 45 I N -4.160 116.495 120.570 0.142 0.000 2.969 45 I HA 0.366 4.536 4.170 -0.000 0.000 0.307 45 I C 0.616 176.783 176.117 0.085 0.000 1.149 45 I CA -0.954 60.392 61.300 0.078 0.000 1.008 45 I CB 2.242 40.296 38.000 0.090 0.000 1.232 45 I HN -0.280 nan 8.210 nan 0.000 0.435 46 K N 2.296 122.752 120.400 0.094 0.000 2.097 46 K HA 0.249 4.569 4.320 -0.000 0.000 0.206 46 K C 0.801 177.469 176.600 0.115 0.000 1.049 46 K CA 1.299 57.641 56.287 0.092 0.000 0.933 46 K CB -0.163 32.402 32.500 0.108 0.000 0.717 46 K HN 0.986 nan 8.250 nan 0.000 0.442 47 G N -0.845 108.077 108.800 0.203 0.000 2.356 47 G HA2 0.191 4.151 3.960 -0.000 0.000 0.288 47 G HA3 0.191 4.151 3.960 -0.000 0.000 0.288 47 G C -1.896 173.249 174.900 0.408 0.000 1.302 47 G CA -0.579 44.665 45.100 0.241 0.000 0.887 47 G HN 0.193 nan 8.290 nan 0.000 0.521 48 Y N -1.056 119.363 120.300 0.198 0.000 2.818 48 Y HA 0.890 5.439 4.550 -0.000 0.000 0.322 48 Y C -0.733 175.292 175.900 0.207 0.000 1.323 48 Y CA -0.416 57.818 58.100 0.223 0.000 1.090 48 Y CB 1.592 40.110 38.460 0.097 0.000 1.328 48 Y HN 1.092 nan 8.280 nan 0.000 0.482 49 E N 0.089 120.364 120.200 0.126 0.000 2.401 49 E HA 0.433 4.783 4.350 -0.000 0.000 0.283 49 E C -1.846 174.849 176.600 0.159 0.000 1.053 49 E CA -1.261 55.120 56.400 -0.032 0.000 0.842 49 E CB 1.187 30.909 29.700 0.037 0.000 1.222 49 E HN 0.584 nan 8.360 nan 0.000 0.429 50 R N 0.346 120.914 120.500 0.115 0.000 2.694 50 R HA 0.584 4.924 4.340 -0.000 0.000 0.268 50 R C -0.052 176.319 176.300 0.118 0.000 1.061 50 R CA 0.151 56.334 56.100 0.139 0.000 1.133 50 R CB 0.916 31.278 30.300 0.103 0.000 1.020 50 R HN 0.572 nan 8.270 nan 0.000 0.475 51 V N -2.304 117.689 119.914 0.132 0.000 3.225 51 V HA 0.490 4.610 4.120 -0.000 0.000 0.293 51 V C -1.481 174.695 176.094 0.137 0.000 1.405 51 V CA -1.182 61.187 62.300 0.114 0.000 1.038 51 V CB 2.798 34.686 31.823 0.107 0.000 1.123 51 V HN 0.574 nan 8.190 nan 0.000 0.447 52 D N 1.274 121.736 120.400 0.103 0.000 2.453 52 D HA 0.648 5.288 4.640 -0.000 0.000 0.238 52 D C -0.563 175.781 176.300 0.074 0.000 1.088 52 D CA -0.051 54.020 54.000 0.118 0.000 0.854 52 D CB 1.868 42.717 40.800 0.081 0.000 1.076 52 D HN 0.656 nan 8.370 nan 0.000 0.533 53 V N 2.876 122.838 119.914 0.081 0.000 2.383 53 V HA 0.145 4.265 4.120 -0.000 0.000 0.275 53 V C 0.596 176.683 176.094 -0.011 0.000 1.036 53 V CA -0.628 61.608 62.300 -0.107 0.000 0.889 53 V CB 1.251 32.733 31.823 -0.569 0.000 0.985 53 V HN 0.721 nan 8.190 nan 0.000 0.459 54 D N 4.338 124.726 120.400 -0.019 0.000 2.702 54 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 54 D C 1.271 177.599 176.300 0.046 0.000 1.164 54 D CA 1.937 55.943 54.000 0.009 0.000 0.638 54 D CB -1.010 39.790 40.800 0.001 0.000 1.041 54 D HN 1.335 nan 8.370 nan 0.000 0.422 55 G N -1.116 107.717 108.800 0.055 0.000 2.241 55 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 55 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 55 G C 0.346 175.298 174.900 0.088 0.000 0.998 55 G CA 0.579 45.716 45.100 0.061 0.000 0.621 55 G HN 0.540 nan 8.290 nan 0.000 0.519 56 K N 1.829 122.316 120.400 0.145 0.000 2.123 56 K HA 0.594 4.914 4.320 -0.000 0.000 0.259 56 K C -2.341 174.391 176.600 0.220 0.000 0.960 56 K CA -2.226 54.156 56.287 0.159 0.000 0.872 56 K CB 1.649 34.258 32.500 0.183 0.000 1.079 56 K HN 0.092 nan 8.250 nan 0.000 0.440 57 P HA 0.062 nan 4.420 nan 0.000 0.276 57 P C -1.151 176.096 177.300 -0.088 0.000 1.253 57 P CA 0.142 63.273 63.100 0.052 0.000 0.766 57 P CB 0.365 32.065 31.700 -0.000 0.000 0.845 58 Y N 2.253 122.568 120.300 0.024 0.000 2.753 58 Y HA 0.586 5.136 4.550 -0.000 0.000 0.324 58 Y C 0.388 176.312 175.900 0.040 0.000 1.147 58 Y CA -0.995 57.115 58.100 0.017 0.000 1.173 58 Y CB 1.475 39.937 38.460 0.004 0.000 1.361 58 Y HN 0.106 nan 8.280 nan 0.000 0.545 59 L N 2.102 123.446 121.223 0.201 0.000 2.518 59 L HA 0.436 4.776 4.340 -0.000 0.000 0.262 59 L C -0.781 176.164 176.870 0.125 0.000 0.982 59 L CA -0.532 54.409 54.840 0.169 0.000 0.873 59 L CB 1.195 43.309 42.059 0.092 0.000 1.198 59 L HN 0.416 nan 8.230 nan 0.000 0.427 60 R N 2.173 122.733 120.500 0.099 0.000 2.370 60 R HA 0.274 4.614 4.340 -0.000 0.000 0.309 60 R C -0.664 175.557 176.300 -0.132 0.000 1.059 60 R CA -0.260 55.780 56.100 -0.099 0.000 0.981 60 R CB 1.199 31.377 30.300 -0.203 0.000 0.972 60 R HN 0.235 nan 8.270 nan 0.000 0.437 61 V N 6.019 125.819 119.914 -0.191 0.000 2.333 61 V HA 0.144 4.264 4.120 -0.000 0.000 0.274 61 V C -0.528 175.431 176.094 -0.225 0.000 1.028 61 V CA -0.677 61.571 62.300 -0.087 0.000 0.851 61 V CB 0.557 32.346 31.823 -0.055 0.000 1.000 61 V HN 0.550 nan 8.190 nan 0.000 0.456 62 Y N 5.272 125.616 120.300 0.073 0.000 2.504 62 Y HA 0.346 4.896 4.550 -0.000 0.000 0.351 62 Y C 0.379 176.289 175.900 0.017 0.000 0.988 62 Y CA -0.731 57.400 58.100 0.051 0.000 1.239 62 Y CB 0.457 38.947 38.460 0.049 0.000 1.128 62 Y HN 0.356 nan 8.280 nan 0.000 0.525 63 L N 3.898 125.160 121.223 0.066 0.000 2.453 63 L HA 0.326 4.666 4.340 -0.000 0.000 0.261 63 L C 0.133 176.893 176.870 -0.182 0.000 1.179 63 L CA -0.588 54.195 54.840 -0.095 0.000 0.813 63 L CB 0.469 42.438 42.059 -0.149 0.000 1.110 63 L HN 0.578 nan 8.230 nan 0.000 0.466 64 K N 1.377 121.514 120.400 -0.438 0.000 2.281 64 K HA 0.713 5.033 4.320 -0.000 0.000 0.242 64 K C -1.614 174.554 176.600 -0.720 0.000 0.971 64 K CA -0.599 55.484 56.287 -0.340 0.000 0.834 64 K CB 2.233 34.658 32.500 -0.126 0.000 1.181 64 K HN 0.303 nan 8.250 nan 0.000 0.435 65 Y N -1.349 119.002 120.300 0.085 0.000 2.624 65 Y HA 0.331 4.881 4.550 -0.000 0.000 0.334 65 Y C 0.546 176.495 175.900 0.081 0.000 1.155 65 Y CA -1.177 56.983 58.100 0.101 0.000 1.046 65 Y CB 1.398 39.974 38.460 0.193 0.000 1.316 65 Y HN 0.746 nan 8.280 nan 0.000 0.457 66 G N 1.023 109.968 108.800 0.243 0.000 2.486 66 G HA2 0.431 4.391 3.960 -0.000 0.000 0.272 66 G HA3 0.431 4.391 3.960 -0.000 0.000 0.272 66 G C -2.472 172.505 174.900 0.128 0.000 1.426 66 G CA -0.947 44.244 45.100 0.151 0.000 1.058 66 G HN 0.415 nan 8.290 nan 0.000 0.531 67 P HA 0.276 nan 4.420 nan 0.000 0.278 67 P C -0.253 177.060 177.300 0.021 0.000 1.258 67 P CA -0.735 62.395 63.100 0.049 0.000 0.811 67 P CB 1.265 32.989 31.700 0.039 0.000 1.063 68 R N 0.788 121.282 120.500 -0.009 0.000 2.811 68 R HA 0.112 4.452 4.340 -0.000 0.000 0.265 68 R C 0.498 176.786 176.300 -0.021 0.000 1.026 68 R CA 0.328 56.402 56.100 -0.043 0.000 1.142 68 R CB 0.395 30.666 30.300 -0.049 0.000 1.027 68 R HN 0.478 nan 8.270 nan 0.000 0.465 69 R N 0.888 121.371 120.500 -0.029 0.000 2.960 69 R HA 0.228 4.568 4.340 -0.000 0.000 0.249 69 R C 0.112 176.406 176.300 -0.010 0.000 1.192 69 R CA -1.064 55.031 56.100 -0.008 0.000 1.035 69 R CB 0.863 31.166 30.300 0.005 0.000 1.234 69 R HN 0.607 nan 8.270 nan 0.000 0.493 70 Q N 0.321 120.122 119.800 0.001 0.000 2.604 70 Q HA 0.048 4.388 4.340 -0.000 0.000 0.223 70 Q C 1.222 177.221 176.000 -0.002 0.000 1.169 70 Q CA 0.717 56.521 55.803 0.001 0.000 1.059 70 Q CB -0.456 28.286 28.738 0.007 0.000 2.962 70 Q HN 0.826 nan 8.270 nan 0.000 0.553 71 G N 1.912 110.713 108.800 0.001 0.000 2.901 71 G HA2 -0.232 3.728 3.960 -0.000 0.000 1.000 71 G HA3 -0.232 3.728 3.960 -0.000 0.000 1.000 71 G C -1.813 173.085 174.900 -0.003 0.000 1.121 71 G CA 0.273 45.373 45.100 0.000 0.000 0.808 71 G HN 0.493 nan 8.290 nan 0.000 0.911 72 P HA 0.280 nan 4.420 nan 0.000 0.278 72 P C -0.496 176.802 177.300 -0.003 0.000 1.238 72 P CA 0.390 63.489 63.100 -0.002 0.000 0.794 72 P CB 1.195 32.896 31.700 0.002 0.000 0.955 73 D N 2.593 122.987 120.400 -0.010 0.000 3.437 73 D HA -0.099 4.541 4.640 -0.000 0.000 0.243 73 D C -1.535 174.749 176.300 -0.025 0.000 1.104 73 D CA -0.011 53.980 54.000 -0.014 0.000 1.009 73 D CB -0.620 40.184 40.800 0.006 0.000 0.937 73 D HN 0.314 nan 8.370 nan 0.000 0.417 74 P HA -0.018 nan 4.420 nan 0.000 0.249 74 P C 0.303 177.534 177.300 -0.115 0.000 1.241 74 P CA -0.011 63.051 63.100 -0.064 0.000 0.781 74 P CB 0.146 31.807 31.700 -0.065 0.000 1.088 75 R N 2.257 122.671 120.500 -0.144 0.000 2.570 75 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 75 R C -1.852 174.354 176.300 -0.157 0.000 1.039 75 R CA -1.251 54.672 56.100 -0.295 0.000 1.065 75 R CB -0.364 29.787 30.300 -0.247 0.000 0.964 75 R HN 0.228 nan 8.270 nan 0.000 0.428 76 P HA -0.028 nan 4.420 nan 0.000 0.271 76 P C -0.611 176.817 177.300 0.214 0.000 1.218 76 P CA -0.172 62.946 63.100 0.031 0.000 0.780 76 P CB 0.670 32.394 31.700 0.040 0.000 0.901 77 E N 1.749 122.056 120.200 0.179 0.000 2.438 77 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 77 E C -0.200 176.505 176.600 0.175 0.000 1.103 77 E CA -0.215 56.295 56.400 0.183 0.000 0.959 77 E CB 0.387 30.193 29.700 0.176 0.000 0.958 77 E HN 0.308 nan 8.360 nan 0.000 0.447 78 Q N 1.822 121.623 119.800 0.003 0.000 2.230 78 Q HA 0.136 4.476 4.340 -0.000 0.000 0.248 78 Q C 0.757 176.502 176.000 -0.425 0.000 0.915 78 Q CA -0.302 55.420 55.803 -0.134 0.000 0.900 78 Q CB 1.967 30.581 28.738 -0.206 0.000 1.229 78 Q HN 0.536 nan 8.270 nan 0.000 0.439 79 V N 1.381 121.166 119.914 -0.216 0.000 2.379 79 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 79 V C 1.179 177.288 176.094 0.026 0.000 1.035 79 V CA 1.045 63.303 62.300 -0.069 0.000 1.035 79 V CB 0.080 31.900 31.823 -0.005 0.000 0.673 79 V HN 0.620 nan 8.190 nan 0.000 0.457 80 I N 0.787 121.325 120.570 -0.053 0.000 2.224 80 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 80 I C 1.182 177.211 176.117 -0.147 0.000 1.155 80 I CA -0.031 61.222 61.300 -0.077 0.000 1.297 80 I CB 0.189 38.075 38.000 -0.189 0.000 1.487 80 I HN 0.361 nan 8.210 nan 0.000 0.564 81 H N 1.927 120.988 119.070 -0.014 0.000 2.428 81 H HA -0.026 4.530 4.556 -0.000 0.000 0.296 81 H C 0.360 175.527 175.328 -0.267 0.000 1.062 81 H CA 0.962 56.981 56.048 -0.048 0.000 1.350 81 H CB -0.033 29.802 29.762 0.121 0.000 1.403 81 H HN 0.564 nan 8.280 nan 0.000 0.533 82 H N -0.880 117.869 119.070 -0.535 0.000 3.017 82 H HA 0.409 4.965 4.556 -0.000 0.000 0.340 82 H C -1.686 173.208 175.328 -0.724 0.000 1.014 82 H CA -0.919 54.605 56.048 -0.874 0.000 1.341 82 H CB 1.065 29.607 29.762 -2.033 0.000 1.739 82 H HN 0.151 nan 8.280 nan 0.000 0.506 83 I N 5.904 125.999 120.570 -0.791 0.000 2.503 83 I HA 0.415 4.585 4.170 -0.000 0.000 0.282 83 I C -1.619 174.141 176.117 -0.595 0.000 1.059 83 I CA -0.514 60.431 61.300 -0.591 0.000 1.081 83 I CB 0.449 38.196 38.000 -0.421 0.000 1.210 83 I HN 0.635 nan 8.210 nan 0.000 0.450 84 R N 7.324 127.506 120.500 -0.530 0.000 2.561 84 R HA 0.512 4.852 4.340 -0.000 0.000 0.297 84 R C -0.810 175.384 176.300 -0.176 0.000 0.969 84 R CA -0.821 55.060 56.100 -0.365 0.000 0.879 84 R CB 1.660 31.736 30.300 -0.373 0.000 1.178 84 R HN 0.635 nan 8.270 nan 0.000 0.445 85 R N 4.178 124.591 120.500 -0.145 0.000 2.491 85 R HA 0.133 4.473 4.340 -0.000 0.000 0.283 85 R C 0.565 176.829 176.300 -0.059 0.000 1.072 85 R CA 0.334 56.377 56.100 -0.096 0.000 1.048 85 R CB 0.752 30.998 30.300 -0.090 0.000 0.983 85 R HN 0.655 nan 8.270 nan 0.000 0.450 86 I N 0.188 120.732 120.570 -0.042 0.000 3.904 86 I HA -0.039 4.131 4.170 -0.000 0.000 0.235 86 I C 0.997 177.084 176.117 -0.049 0.000 1.062 86 I CA 0.069 61.352 61.300 -0.028 0.000 1.574 86 I CB -0.333 37.662 38.000 -0.008 0.000 1.503 86 I HN 0.457 nan 8.210 nan 0.000 0.463 87 S N 1.598 117.261 115.700 -0.062 0.000 2.560 87 S HA 0.171 4.641 4.470 -0.000 0.000 0.284 87 S C -0.534 174.022 174.600 -0.073 0.000 1.327 87 S CA 0.136 58.274 58.200 -0.103 0.000 1.055 87 S CB 0.029 63.147 63.200 -0.137 0.000 0.868 87 S HN 0.205 nan 8.310 nan 0.000 0.506 88 K N 3.155 123.508 120.400 -0.079 0.000 2.555 88 K HA 0.446 4.766 4.320 -0.000 0.000 0.279 88 K C -3.157 173.417 176.600 -0.043 0.000 0.986 88 K CA -2.276 53.981 56.287 -0.049 0.000 0.880 88 K CB 1.228 33.702 32.500 -0.044 0.000 1.474 88 K HN 0.268 nan 8.250 nan 0.000 0.433 89 P HA -0.023 nan 4.420 nan 0.000 0.262 89 P C 0.145 177.434 177.300 -0.019 0.000 1.182 89 P CA 0.893 63.985 63.100 -0.013 0.000 0.761 89 P CB 0.253 31.950 31.700 -0.006 0.000 0.795 90 G N 2.719 111.511 108.800 -0.014 0.000 2.333 90 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.296 90 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.296 90 G C 0.190 175.074 174.900 -0.026 0.000 1.059 90 G CA -0.195 44.897 45.100 -0.014 0.000 1.050 90 G HN 0.660 nan 8.290 nan 0.000 0.508 91 R N -1.320 119.154 120.500 -0.043 0.000 2.017 91 R HA -0.049 4.291 4.340 -0.000 0.000 0.170 91 R C 0.238 176.468 176.300 -0.117 0.000 0.995 91 R CA -0.451 55.611 56.100 -0.063 0.000 0.708 91 R CB -0.793 29.477 30.300 -0.049 0.000 1.435 91 R HN 0.468 nan 8.270 nan 0.000 0.283 92 R N 0.085 120.481 120.500 -0.174 0.000 2.594 92 R HA 0.395 4.735 4.340 -0.000 0.000 0.272 92 R C 0.251 176.251 176.300 -0.500 0.000 1.074 92 R CA -0.408 55.475 56.100 -0.361 0.000 1.105 92 R CB 0.775 30.781 30.300 -0.490 0.000 1.008 92 R HN 0.020 nan 8.270 nan 0.000 0.472 93 V N 4.418 124.020 119.914 -0.520 0.000 2.378 93 V HA 0.347 4.467 4.120 -0.000 0.000 0.288 93 V C -0.683 175.168 176.094 -0.406 0.000 1.016 93 V CA -0.698 61.383 62.300 -0.363 0.000 0.840 93 V CB 0.623 32.354 31.823 -0.154 0.000 0.994 93 V HN 0.554 nan 8.190 nan 0.000 0.431 94 Y N 3.614 123.923 120.300 0.015 0.000 2.409 94 Y HA 0.772 5.322 4.550 -0.000 0.000 0.339 94 Y C 0.133 176.042 175.900 0.015 0.000 1.033 94 Y CA -1.223 56.886 58.100 0.014 0.000 1.094 94 Y CB 2.318 40.783 38.460 0.008 0.000 1.210 94 Y HN 0.521 nan 8.280 nan 0.000 0.456 95 V N -0.479 119.546 119.914 0.184 0.000 2.841 95 V HA 0.922 5.042 4.120 -0.000 0.000 0.310 95 V C -0.050 176.092 176.094 0.081 0.000 1.090 95 V CA -0.942 61.421 62.300 0.105 0.000 0.930 95 V CB 1.277 33.145 31.823 0.076 0.000 1.014 95 V HN 0.895 nan 8.190 nan 0.000 0.425 96 G N 0.772 109.606 108.800 0.057 0.000 2.537 96 G HA2 0.424 4.384 3.960 -0.000 0.000 0.273 96 G HA3 0.424 4.384 3.960 -0.000 0.000 0.273 96 G C 0.736 175.657 174.900 0.035 0.000 1.189 96 G CA 0.037 45.160 45.100 0.038 0.000 0.881 96 G HN 1.142 nan 8.290 nan 0.000 0.535 97 V N 0.448 120.378 119.914 0.028 0.000 2.453 97 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 97 V C 2.560 178.669 176.094 0.025 0.000 1.068 97 V CA 2.136 64.452 62.300 0.026 0.000 1.070 97 V CB -0.353 31.483 31.823 0.021 0.000 0.664 97 V HN 0.753 nan 8.190 nan 0.000 0.461 98 K N -0.536 119.877 120.400 0.021 0.000 2.525 98 K HA 0.002 4.322 4.320 -0.000 0.000 0.192 98 K C 1.197 177.810 176.600 0.021 0.000 1.029 98 K CA 0.678 56.976 56.287 0.019 0.000 1.029 98 K CB 0.046 32.555 32.500 0.015 0.000 0.814 98 K HN 0.616 nan 8.250 nan 0.000 0.503 99 E N 0.482 120.699 120.200 0.027 0.000 2.538 99 E HA 0.142 4.492 4.350 -0.000 0.000 0.207 99 E C -0.276 176.345 176.600 0.034 0.000 1.002 99 E CA -0.190 56.228 56.400 0.030 0.000 0.952 99 E CB 0.495 30.216 29.700 0.035 0.000 1.031 99 E HN 0.176 nan 8.360 nan 0.000 0.476 100 I N 4.727 125.318 120.570 0.035 0.000 2.517 100 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 100 I C -1.702 174.436 176.117 0.035 0.000 1.106 100 I CA -1.718 59.606 61.300 0.040 0.000 1.402 100 I CB 0.146 38.171 38.000 0.042 0.000 1.399 100 I HN -0.107 nan 8.210 nan 0.000 0.535 101 P HA 0.156 nan 4.420 nan 0.000 0.272 101 P C -0.832 176.487 177.300 0.032 0.000 1.240 101 P CA -0.469 62.650 63.100 0.032 0.000 0.791 101 P CB 0.698 32.422 31.700 0.039 0.000 0.978 102 R N 0.792 121.302 120.500 0.017 0.000 2.287 102 R HA 0.347 4.687 4.340 -0.000 0.000 0.316 102 R C -0.612 175.683 176.300 -0.008 0.000 1.050 102 R CA -0.763 55.343 56.100 0.009 0.000 0.983 102 R CB 0.804 31.101 30.300 -0.004 0.000 1.140 102 R HN 0.260 nan 8.270 nan 0.000 0.528 103 V N 5.309 125.233 119.914 0.016 0.000 2.450 103 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 103 V C 0.768 176.791 176.094 -0.119 0.000 1.019 103 V CA -0.131 62.162 62.300 -0.013 0.000 1.062 103 V CB 0.119 32.010 31.823 0.114 0.000 0.979 103 V HN 0.804 nan 8.190 nan 0.000 0.477 104 R N 4.670 125.015 120.500 -0.258 0.000 3.092 104 R HA -0.198 4.142 4.340 -0.000 0.000 0.245 104 R C 0.678 176.872 176.300 -0.176 0.000 0.881 104 R CA 0.161 56.066 56.100 -0.325 0.000 0.614 104 R CB -1.231 28.751 30.300 -0.530 0.000 1.128 104 R HN 0.821 nan 8.270 nan 0.000 0.483 105 R N -1.408 119.019 120.500 -0.121 0.000 3.591 105 R HA -0.284 4.056 4.340 -0.000 0.000 0.268 105 R C 1.407 177.677 176.300 -0.050 0.000 1.102 105 R CA 2.012 58.067 56.100 -0.075 0.000 0.732 105 R CB -2.348 27.905 30.300 -0.077 0.000 1.117 105 R HN 1.080 nan 8.270 nan 0.000 0.472 106 G N -1.659 107.119 108.800 -0.037 0.000 2.279 106 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.223 106 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.223 106 G C 0.927 175.833 174.900 0.010 0.000 1.015 106 G CA 0.106 45.203 45.100 -0.004 0.000 0.621 106 G HN 0.304 nan 8.290 nan 0.000 0.506 107 L N 1.149 122.361 121.223 -0.019 0.000 2.265 107 L HA 0.251 4.591 4.340 -0.000 0.000 0.215 107 L C 1.914 178.846 176.870 0.103 0.000 1.117 107 L CA 1.282 56.127 54.840 0.008 0.000 0.782 107 L CB -0.685 41.346 42.059 -0.047 0.000 0.914 107 L HN 0.518 nan 8.230 nan 0.000 0.441 108 G N -0.338 108.528 108.800 0.110 0.000 3.016 108 G HA2 0.698 4.658 3.960 -0.000 0.000 0.270 108 G HA3 0.698 4.658 3.960 -0.000 0.000 0.270 108 G C -0.793 174.276 174.900 0.281 0.000 1.352 108 G CA -0.519 44.770 45.100 0.315 0.000 1.060 108 G HN 0.085 nan 8.290 nan 0.000 0.538 109 I N -3.798 116.981 120.570 0.349 0.000 3.343 109 I HA 0.935 5.105 4.170 -0.000 0.000 0.315 109 I C -0.495 175.738 176.117 0.193 0.000 1.153 109 I CA -1.583 59.864 61.300 0.246 0.000 0.952 109 I CB 2.223 40.396 38.000 0.287 0.000 1.287 109 I HN 0.789 nan 8.210 nan 0.000 0.472 110 A N 2.328 125.232 122.820 0.139 0.000 2.475 110 A HA 0.864 5.184 4.320 -0.000 0.000 0.301 110 A C -1.117 176.520 177.584 0.088 0.000 1.059 110 A CA -0.599 51.502 52.037 0.106 0.000 0.710 110 A CB 1.559 20.614 19.000 0.092 0.000 1.288 110 A HN 0.667 nan 8.150 nan 0.000 0.408 111 I N 3.037 123.647 120.570 0.067 0.000 2.439 111 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 111 I C -0.807 175.355 176.117 0.075 0.000 1.023 111 I CA -0.319 61.019 61.300 0.065 0.000 1.100 111 I CB 1.312 39.333 38.000 0.034 0.000 1.238 111 I HN 0.555 nan 8.210 nan 0.000 0.445 112 L N 3.283 124.559 121.223 0.088 0.000 2.330 112 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 112 L C 0.087 177.031 176.870 0.122 0.000 1.013 112 L CA -0.725 54.176 54.840 0.102 0.000 0.816 112 L CB 1.755 43.867 42.059 0.089 0.000 1.287 112 L HN 0.447 nan 8.230 nan 0.000 0.435 113 S N 1.021 116.805 115.700 0.139 0.000 2.461 113 S HA 0.487 4.957 4.470 -0.000 0.000 0.322 113 S C -0.080 174.559 174.600 0.065 0.000 1.063 113 S CA -0.390 57.881 58.200 0.119 0.000 1.120 113 S CB 0.418 63.685 63.200 0.112 0.000 0.968 113 S HN 0.839 nan 8.310 nan 0.000 0.467 114 T N 1.325 115.907 114.554 0.047 0.000 2.937 114 T HA 0.430 4.780 4.350 -0.000 0.000 0.283 114 T C 1.301 176.000 174.700 -0.002 0.000 1.012 114 T CA -0.104 62.011 62.100 0.025 0.000 0.997 114 T CB 1.089 69.975 68.868 0.030 0.000 1.136 114 T HN 0.677 nan 8.240 nan 0.000 0.551 115 S N -0.672 115.021 115.700 -0.012 0.000 2.607 115 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 115 S C 1.024 175.617 174.600 -0.012 0.000 0.969 115 S CA -0.007 58.179 58.200 -0.024 0.000 0.927 115 S CB -0.513 62.668 63.200 -0.031 0.000 0.772 115 S HN 0.737 nan 8.310 nan 0.000 0.533 116 K N 1.157 121.558 120.400 0.001 0.000 2.455 116 K HA 0.399 4.719 4.320 -0.000 0.000 0.206 116 K C 0.663 177.273 176.600 0.016 0.000 1.027 116 K CA 0.215 56.507 56.287 0.008 0.000 1.113 116 K CB 0.614 33.121 32.500 0.012 0.000 0.850 116 K HN 0.512 nan 8.250 nan 0.000 0.503 117 G N 0.603 109.412 108.800 0.015 0.000 2.661 117 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.685 117 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.685 117 G C -0.612 174.319 174.900 0.052 0.000 1.298 117 G CA -1.034 44.083 45.100 0.029 0.000 0.855 117 G HN -0.055 nan 8.290 nan 0.000 0.560 118 V N 0.956 120.920 119.914 0.083 0.000 2.521 118 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 118 V C 0.948 177.094 176.094 0.087 0.000 1.034 118 V CA 0.401 62.771 62.300 0.115 0.000 1.045 118 V CB 0.299 32.226 31.823 0.172 0.000 0.974 118 V HN 0.727 nan 8.190 nan 0.000 0.480 119 L N 3.602 124.874 121.223 0.082 0.000 2.393 119 L HA 0.649 4.989 4.340 -0.000 0.000 0.260 119 L C 0.312 177.227 176.870 0.074 0.000 1.002 119 L CA -0.861 54.021 54.840 0.070 0.000 0.818 119 L CB 2.313 44.407 42.059 0.059 0.000 1.369 119 L HN 0.649 nan 8.230 nan 0.000 0.412 120 T N -3.657 110.941 114.554 0.074 0.000 2.813 120 T HA 0.056 4.406 4.350 -0.000 0.000 0.297 120 T C 0.902 175.646 174.700 0.073 0.000 1.036 120 T CA -0.156 61.994 62.100 0.084 0.000 1.044 120 T CB 0.776 69.698 68.868 0.089 0.000 0.993 120 T HN 0.791 nan 8.240 nan 0.000 0.535 121 D N 1.364 121.810 120.400 0.078 0.000 2.182 121 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 121 D C 1.873 178.205 176.300 0.053 0.000 0.986 121 D CA 0.964 55.003 54.000 0.065 0.000 0.847 121 D CB -0.152 40.688 40.800 0.067 0.000 0.942 121 D HN 0.636 nan 8.370 nan 0.000 0.467 122 R N 1.416 121.948 120.500 0.054 0.000 2.062 122 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 122 R C 2.106 178.429 176.300 0.038 0.000 1.128 122 R CA 0.802 56.927 56.100 0.042 0.000 0.960 122 R CB -1.128 29.195 30.300 0.039 0.000 0.855 122 R HN 0.330 nan 8.270 nan 0.000 0.432 123 E N 1.533 121.759 120.200 0.044 0.000 2.118 123 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 123 E C 2.111 178.734 176.600 0.038 0.000 0.992 123 E CA 1.467 57.891 56.400 0.040 0.000 0.804 123 E CB -0.201 29.526 29.700 0.046 0.000 0.741 123 E HN 0.463 nan 8.360 nan 0.000 0.458 124 A N 1.602 124.448 122.820 0.042 0.000 1.855 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 124 A C 2.125 179.729 177.584 0.033 0.000 1.191 124 A CA 1.198 53.259 52.037 0.040 0.000 0.613 124 A CB -0.395 18.633 19.000 0.047 0.000 0.829 124 A HN 0.046 nan 8.150 nan 0.000 0.442 125 R N -0.529 119.990 120.500 0.032 0.000 2.091 125 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 125 R C 2.378 178.691 176.300 0.022 0.000 1.136 125 R CA 1.831 57.947 56.100 0.026 0.000 0.959 125 R CB -0.247 30.069 30.300 0.026 0.000 0.856 125 R HN 0.600 nan 8.270 nan 0.000 0.437 126 K N 0.786 121.200 120.400 0.023 0.000 2.002 126 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 126 K C 1.750 178.361 176.600 0.018 0.000 1.048 126 K CA 1.245 57.543 56.287 0.019 0.000 0.930 126 K CB -0.098 32.415 32.500 0.021 0.000 0.714 126 K HN 0.123 nan 8.250 nan 0.000 0.438 127 L N 0.671 121.906 121.223 0.020 0.000 2.675 127 L HA 0.033 4.373 4.340 -0.000 0.000 0.238 127 L C 0.730 177.609 176.870 0.015 0.000 1.155 127 L CA 0.451 55.301 54.840 0.017 0.000 0.881 127 L CB -0.363 41.708 42.059 0.020 0.000 1.008 127 L HN 0.581 nan 8.230 nan 0.000 0.443 128 G N 0.995 109.804 108.800 0.016 0.000 2.341 128 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 128 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 128 G C 0.087 174.996 174.900 0.014 0.000 1.021 128 G CA 0.561 45.670 45.100 0.014 0.000 0.905 128 G HN 0.370 nan 8.290 nan 0.000 0.508 129 V N -3.191 116.734 119.914 0.018 0.000 3.040 129 V HA 1.054 5.174 4.120 -0.000 0.000 0.312 129 V C 0.580 176.689 176.094 0.026 0.000 1.115 129 V CA -0.068 62.242 62.300 0.018 0.000 0.998 129 V CB 1.959 33.791 31.823 0.015 0.000 1.042 129 V HN 1.185 nan 8.190 nan 0.000 0.433 130 G N -0.218 108.597 108.800 0.026 0.000 2.887 130 G HA2 0.972 4.932 3.960 -0.000 0.000 0.277 130 G HA3 0.972 4.932 3.960 -0.000 0.000 0.277 130 G C -0.067 174.861 174.900 0.047 0.000 1.346 130 G CA -0.389 44.735 45.100 0.041 0.000 1.058 130 G HN 1.874 nan 8.290 nan 0.000 0.535 131 G N -1.563 107.284 108.800 0.078 0.000 2.356 131 G HA2 0.363 4.323 3.960 -0.000 0.000 0.281 131 G HA3 0.363 4.323 3.960 -0.000 0.000 0.281 131 G C -1.353 173.672 174.900 0.209 0.000 1.246 131 G CA -0.506 44.656 45.100 0.103 0.000 0.889 131 G HN 0.678 nan 8.290 nan 0.000 0.486 132 E N 0.260 120.610 120.200 0.250 0.000 2.290 132 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 132 E C -0.118 176.559 176.600 0.129 0.000 1.035 132 E CA -0.478 56.084 56.400 0.271 0.000 0.873 132 E CB 0.792 30.658 29.700 0.275 0.000 1.029 132 E HN 0.382 nan 8.360 nan 0.000 0.419 133 L N 7.737 128.999 121.223 0.064 0.000 2.404 133 L HA 0.106 4.446 4.340 -0.000 0.000 0.277 133 L C 0.994 177.882 176.870 0.029 0.000 1.184 133 L CA -0.163 54.704 54.840 0.046 0.000 1.013 133 L CB 0.038 42.113 42.059 0.027 0.000 1.318 133 L HN 0.854 nan 8.230 nan 0.000 0.435 134 I N 2.743 123.347 120.570 0.058 0.000 2.127 134 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 134 I C 1.112 177.224 176.117 -0.008 0.000 1.075 134 I CA 1.057 62.382 61.300 0.043 0.000 1.334 134 I CB -0.217 37.827 38.000 0.073 0.000 1.040 134 I HN 0.690 nan 8.210 nan 0.000 0.405 135 C N -0.935 118.360 119.300 -0.009 0.000 3.266 135 C HA 0.645 5.105 4.460 -0.000 0.000 0.369 135 C C -1.320 173.671 174.990 0.001 0.000 1.580 135 C CA -0.949 58.049 59.018 -0.033 0.000 1.165 135 C CB 1.293 28.976 27.740 -0.093 0.000 1.835 135 C HN 0.513 nan 8.230 nan 0.000 0.433 136 E N 0.522 120.719 120.200 -0.006 0.000 2.356 136 E HA 0.812 5.162 4.350 -0.000 0.000 0.275 136 E C -1.645 174.951 176.600 -0.007 0.000 0.904 136 E CA -0.717 55.732 56.400 0.080 0.000 0.757 136 E CB 2.274 32.104 29.700 0.217 0.000 1.232 136 E HN 0.798 nan 8.360 nan 0.000 0.442 137 V N 1.994 121.925 119.914 0.028 0.000 3.049 137 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 137 V C -0.830 175.320 176.094 0.093 0.000 1.148 137 V CA -0.610 61.543 62.300 -0.246 0.000 0.990 137 V CB 1.526 32.934 31.823 -0.691 0.000 1.039 137 V HN 0.912 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.275 121.300 -0.042 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.499 57.345 0.256 0.000 1.226 138 W CB 0.000 29.549 29.460 0.148 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535