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 3f1h_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 4.154 122.856 118.700 0.003 0.000 2.349 2 N HA 0.150 4.890 4.740 -0.000 0.000 0.296 2 N C -0.210 175.303 175.510 0.004 0.000 1.304 2 N CA 1.249 54.302 53.050 0.004 0.000 1.051 2 N CB -0.455 38.035 38.487 0.004 0.000 1.466 2 N HN 0.603 nan 8.380 nan 0.000 0.487 3 R N -1.136 119.367 120.500 0.005 0.000 2.625 3 R HA -0.032 4.308 4.340 -0.000 0.000 0.040 3 R C 0.919 177.222 176.300 0.005 0.000 0.501 3 R CA 0.183 56.286 56.100 0.005 0.000 0.750 3 R CB -1.410 28.893 30.300 0.004 0.000 0.811 3 R HN 0.200 nan 8.270 nan 0.000 0.604 4 G N 1.286 110.089 108.800 0.006 0.000 2.626 4 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.224 4 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.224 4 G C 1.340 176.244 174.900 0.007 0.000 1.095 4 G CA 1.535 46.639 45.100 0.006 0.000 0.738 4 G HN 0.578 nan 8.290 nan 0.000 0.600 5 A N 0.185 123.011 122.820 0.009 0.000 1.855 5 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 5 A C 2.292 179.881 177.584 0.009 0.000 1.195 5 A CA 1.445 53.490 52.037 0.012 0.000 0.610 5 A CB -0.517 18.493 19.000 0.016 0.000 0.837 5 A HN 0.454 nan 8.150 nan 0.000 0.444 6 L N 0.298 121.525 121.223 0.007 0.000 2.089 6 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 6 L C 2.045 178.914 176.870 -0.001 0.000 1.079 6 L CA 1.654 56.496 54.840 0.004 0.000 0.758 6 L CB -0.577 41.484 42.059 0.004 0.000 0.891 6 L HN 0.362 nan 8.230 nan 0.000 0.433 7 I N -0.359 120.210 120.570 -0.001 0.000 2.099 7 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 7 I C 2.490 178.601 176.117 -0.010 0.000 1.066 7 I CA 1.418 62.716 61.300 -0.004 0.000 1.324 7 I CB -1.345 36.653 38.000 -0.002 0.000 1.037 7 I HN 0.303 nan 8.210 nan 0.000 0.401 8 K N 0.653 121.048 120.400 -0.007 0.000 2.034 8 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 8 K C 2.146 178.727 176.600 -0.032 0.000 1.051 8 K CA 1.486 57.764 56.287 -0.014 0.000 0.931 8 K CB -0.430 32.072 32.500 0.002 0.000 0.715 8 K HN 0.208 nan 8.250 nan 0.000 0.446 9 L N 0.405 121.617 121.223 -0.019 0.000 2.261 9 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 9 L C 2.055 178.897 176.870 -0.048 0.000 1.114 9 L CA 0.706 55.528 54.840 -0.030 0.000 0.777 9 L CB -0.301 41.754 42.059 -0.007 0.000 0.910 9 L HN 0.054 nan 8.230 nan 0.000 0.440 10 V N -1.206 118.688 119.914 -0.034 0.000 2.453 10 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 10 V C 2.289 178.365 176.094 -0.030 0.000 1.048 10 V CA 1.268 63.551 62.300 -0.029 0.000 1.049 10 V CB -0.394 31.420 31.823 -0.016 0.000 0.672 10 V HN 0.323 nan 8.190 nan 0.000 0.457 11 E N 0.714 120.891 120.200 -0.038 0.000 2.267 11 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 11 E C 1.105 177.674 176.600 -0.051 0.000 0.998 11 E CA 0.524 56.907 56.400 -0.029 0.000 0.830 11 E CB -0.249 29.409 29.700 -0.070 0.000 0.751 11 E HN 0.489 nan 8.360 nan 0.000 0.491 12 S N 0.407 116.016 115.700 -0.151 0.000 2.416 12 S HA 0.280 4.750 4.470 -0.000 0.000 0.287 12 S C 0.835 175.360 174.600 -0.126 0.000 1.139 12 S CA -0.364 57.664 58.200 -0.286 0.000 1.058 12 S CB 0.548 63.486 63.200 -0.438 0.000 0.967 12 S HN 0.339 nan 8.310 nan 0.000 0.495 13 R N 1.033 121.519 120.500 -0.022 0.000 2.425 13 R HA 0.084 4.424 4.340 -0.000 0.000 0.299 13 R C -0.409 175.837 176.300 -0.091 0.000 0.830 13 R CA -0.111 55.948 56.100 -0.069 0.000 1.052 13 R CB -0.544 29.696 30.300 -0.101 0.000 1.747 13 R HN 0.481 nan 8.270 nan 0.000 0.472 14 Y N 2.124 122.309 120.300 -0.192 0.000 2.578 14 Y HA 0.131 4.681 4.550 -0.000 0.000 0.297 14 Y C 1.342 177.269 175.900 0.045 0.000 1.176 14 Y CA -0.235 57.827 58.100 -0.063 0.000 1.315 14 Y CB 0.153 38.589 38.460 -0.040 0.000 1.031 14 Y HN 0.061 nan 8.280 nan 0.000 0.524 15 V N -0.144 119.807 119.914 0.062 0.000 2.614 15 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 15 V C 0.312 176.464 176.094 0.096 0.000 1.049 15 V CA -1.239 61.035 62.300 -0.043 0.000 1.038 15 V CB 0.930 32.602 31.823 -0.253 0.000 0.980 15 V HN -0.015 nan 8.190 nan 0.000 0.481 16 R N 3.093 123.794 120.500 0.336 0.000 2.541 16 R HA 0.590 4.930 4.340 -0.000 0.000 0.254 16 R C 0.865 177.316 176.300 0.251 0.000 1.130 16 R CA 0.040 56.310 56.100 0.282 0.000 1.152 16 R CB 0.967 31.431 30.300 0.275 0.000 1.222 16 R HN 0.988 nan 8.270 nan 0.000 0.579 17 T N -2.084 112.562 114.554 0.153 0.000 3.151 17 T HA -0.035 4.315 4.350 -0.000 0.000 0.257 17 T C 0.656 175.400 174.700 0.074 0.000 0.872 17 T CA 0.449 62.617 62.100 0.114 0.000 0.873 17 T CB -0.031 68.883 68.868 0.077 0.000 1.272 17 T HN 0.596 nan 8.240 nan 0.000 0.543 18 D N 2.547 122.980 120.400 0.055 0.000 2.092 18 D HA -0.077 4.563 4.640 -0.000 0.000 0.193 18 D C 0.763 177.068 176.300 0.008 0.000 0.994 18 D CA 0.631 54.646 54.000 0.025 0.000 0.828 18 D CB -0.997 39.811 40.800 0.014 0.000 0.963 18 D HN 0.478 nan 8.370 nan 0.000 0.450 19 L N 2.002 123.226 121.223 0.002 0.000 2.628 19 L HA 0.069 4.409 4.340 -0.000 0.000 0.292 19 L C -2.042 174.809 176.870 -0.032 0.000 1.250 19 L CA -0.905 53.905 54.840 -0.050 0.000 0.892 19 L CB -0.807 41.212 42.059 -0.066 0.000 1.138 19 L HN 0.003 nan 8.230 nan 0.000 0.502 20 P HA 0.256 nan 4.420 nan 0.000 0.278 20 P C -0.866 176.490 177.300 0.094 0.000 1.258 20 P CA -0.822 62.268 63.100 -0.017 0.000 0.811 20 P CB 0.568 32.231 31.700 -0.061 0.000 1.063 21 E N 0.646 120.915 120.200 0.115 0.000 2.392 21 E HA 0.357 4.707 4.350 -0.000 0.000 0.264 21 E C -0.637 176.145 176.600 0.303 0.000 1.024 21 E CA 0.244 56.745 56.400 0.168 0.000 0.903 21 E CB -0.024 29.716 29.700 0.067 0.000 0.963 21 E HN 0.448 nan 8.360 nan 0.000 0.432 22 F N -0.430 119.457 119.950 -0.105 0.000 2.925 22 F HA 0.308 4.835 4.527 -0.000 0.000 0.347 22 F C -0.978 174.767 175.800 -0.091 0.000 1.187 22 F CA -1.240 56.701 58.000 -0.098 0.000 1.189 22 F CB 0.634 39.556 39.000 -0.131 0.000 1.479 22 F HN 0.309 nan 8.300 nan 0.000 0.645 23 R N 2.685 123.081 120.500 -0.174 0.000 2.720 23 R HA 0.734 5.074 4.340 -0.000 0.000 0.272 23 R C -2.943 173.284 176.300 -0.122 0.000 0.991 23 R CA -2.059 53.903 56.100 -0.230 0.000 1.010 23 R CB 1.533 31.748 30.300 -0.141 0.000 1.141 23 R HN 0.285 nan 8.270 nan 0.000 0.494 24 P HA -0.039 nan 4.420 nan 0.000 0.266 24 P C 0.213 177.502 177.300 -0.018 0.000 1.193 24 P CA 0.939 64.006 63.100 -0.054 0.000 0.770 24 P CB 0.304 31.965 31.700 -0.066 0.000 0.836 25 G N 1.236 110.034 108.800 -0.004 0.000 2.370 25 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.268 25 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.268 25 G C -0.872 174.040 174.900 0.020 0.000 1.122 25 G CA 0.027 45.132 45.100 0.009 0.000 0.963 25 G HN 0.930 nan 8.290 nan 0.000 0.500 26 D N -1.289 119.131 120.400 0.032 0.000 2.687 26 D HA 0.476 5.116 4.640 -0.000 0.000 0.213 26 D C -0.139 176.199 176.300 0.064 0.000 1.218 26 D CA 0.122 54.147 54.000 0.042 0.000 0.768 26 D CB 0.285 41.112 40.800 0.046 0.000 1.855 26 D HN 0.496 nan 8.370 nan 0.000 0.508 27 T N -0.039 114.538 114.554 0.039 0.000 2.813 27 T HA 0.614 4.964 4.350 -0.000 0.000 0.297 27 T C -0.140 174.586 174.700 0.043 0.000 1.036 27 T CA 0.153 62.274 62.100 0.035 0.000 1.044 27 T CB 0.808 69.675 68.868 -0.001 0.000 0.993 27 T HN 1.193 nan 8.240 nan 0.000 0.535 28 V N 3.840 123.776 119.914 0.037 0.000 3.234 28 V HA 0.693 4.813 4.120 -0.000 0.000 0.280 28 V C -1.922 174.175 176.094 0.005 0.000 1.580 28 V CA -0.975 61.331 62.300 0.010 0.000 1.032 28 V CB 2.169 33.993 31.823 0.002 0.000 1.203 28 V HN 1.298 nan 8.190 nan 0.000 0.459 29 R N 3.757 124.242 120.500 -0.027 0.000 2.561 29 R HA 0.852 5.192 4.340 -0.000 0.000 0.297 29 R C -1.242 175.042 176.300 -0.027 0.000 0.969 29 R CA -0.270 55.825 56.100 -0.008 0.000 0.879 29 R CB 1.990 32.279 30.300 -0.019 0.000 1.178 29 R HN 1.673 nan 8.270 nan 0.000 0.445 30 V N 0.770 120.682 119.914 -0.003 0.000 2.612 30 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 30 V C -0.472 175.610 176.094 -0.020 0.000 1.046 30 V CA -0.471 61.772 62.300 -0.097 0.000 0.946 30 V CB 1.894 33.511 31.823 -0.345 0.000 1.003 30 V HN 0.850 nan 8.190 nan 0.000 0.459 31 S N 5.290 120.970 115.700 -0.033 0.000 2.410 31 S HA 0.506 4.976 4.470 -0.000 0.000 0.304 31 S C -0.890 173.728 174.600 0.031 0.000 1.095 31 S CA -0.188 58.022 58.200 0.016 0.000 1.089 31 S CB 0.384 63.577 63.200 -0.013 0.000 0.968 31 S HN 0.811 nan 8.310 nan 0.000 0.480 32 Y N 2.865 123.143 120.300 -0.037 0.000 2.331 32 Y HA 0.317 4.867 4.550 -0.000 0.000 0.338 32 Y C 0.251 176.155 175.900 0.007 0.000 0.992 32 Y CA -0.852 57.236 58.100 -0.021 0.000 1.121 32 Y CB 0.811 39.281 38.460 0.017 0.000 1.184 32 Y HN 0.494 nan 8.280 nan 0.000 0.469 33 K N 4.392 124.673 120.400 -0.198 0.000 2.412 33 K HA 0.410 4.730 4.320 -0.000 0.000 0.281 33 K C -1.070 175.551 176.600 0.036 0.000 1.027 33 K CA -0.157 56.079 56.287 -0.085 0.000 0.989 33 K CB 0.665 33.080 32.500 -0.142 0.000 0.935 33 K HN 0.340 nan 8.250 nan 0.000 0.475 34 V N 2.635 122.596 119.914 0.078 0.000 2.962 34 V HA 0.255 4.375 4.120 -0.000 0.000 0.313 34 V C -0.676 175.455 176.094 0.062 0.000 1.099 34 V CA -1.185 61.182 62.300 0.112 0.000 0.971 34 V CB 1.977 33.873 31.823 0.123 0.000 1.028 34 V HN 0.744 nan 8.190 nan 0.000 0.430 35 K N 1.066 121.501 120.400 0.058 0.000 2.296 35 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 35 K C -0.546 176.073 176.600 0.030 0.000 1.088 35 K CA -0.465 55.844 56.287 0.037 0.000 0.980 35 K CB 1.298 33.817 32.500 0.033 0.000 1.430 35 K HN 0.512 nan 8.250 nan 0.000 0.441 36 E N 2.573 122.789 120.200 0.027 0.000 2.104 36 E HA 0.158 4.508 4.350 -0.000 0.000 0.278 36 E C 1.080 177.689 176.600 0.015 0.000 1.127 36 E CA 1.280 57.692 56.400 0.020 0.000 0.897 36 E CB 0.228 29.940 29.700 0.020 0.000 1.043 36 E HN 0.798 nan 8.360 nan 0.000 0.410 37 G N 4.984 113.791 108.800 0.013 0.000 4.430 37 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.332 37 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.332 37 G C 0.950 175.856 174.900 0.011 0.000 1.338 37 G CA 0.844 45.950 45.100 0.010 0.000 1.024 37 G HN 0.674 nan 8.290 nan 0.000 0.750 38 N N 1.288 119.995 118.700 0.011 0.000 2.372 38 N HA 0.050 4.790 4.740 -0.000 0.000 0.242 38 N C 1.419 176.936 175.510 0.011 0.000 1.124 38 N CA 1.007 54.064 53.050 0.011 0.000 0.824 38 N CB 0.150 38.642 38.487 0.009 0.000 1.468 38 N HN 0.916 nan 8.380 nan 0.000 0.470 39 R N 0.904 121.411 120.500 0.011 0.000 3.141 39 R HA 0.436 4.776 4.340 -0.000 0.000 0.244 39 R C -0.654 175.654 176.300 0.013 0.000 1.161 39 R CA 0.179 56.285 56.100 0.010 0.000 1.091 39 R CB -0.553 29.753 30.300 0.010 0.000 0.957 39 R HN -0.124 nan 8.270 nan 0.000 0.512 40 T N 0.298 114.860 114.554 0.012 0.000 3.050 40 T HA 0.316 4.666 4.350 -0.000 0.000 0.310 40 T C -0.597 174.113 174.700 0.017 0.000 0.978 40 T CA -0.784 61.325 62.100 0.015 0.000 1.013 40 T CB 1.248 70.120 68.868 0.007 0.000 1.000 40 T HN 0.367 nan 8.240 nan 0.000 0.447 41 R N 1.882 122.398 120.500 0.027 0.000 2.983 41 R HA 0.454 4.794 4.340 -0.000 0.000 0.241 41 R C 0.486 176.805 176.300 0.032 0.000 1.202 41 R CA -0.272 55.848 56.100 0.032 0.000 1.080 41 R CB 0.023 30.350 30.300 0.045 0.000 1.019 41 R HN 0.687 nan 8.270 nan 0.000 0.527 42 I N -2.182 118.414 120.570 0.043 0.000 2.772 42 I HA 0.167 4.337 4.170 -0.000 0.000 0.326 42 I C -0.049 176.111 176.117 0.073 0.000 1.461 42 I CA -0.401 60.926 61.300 0.045 0.000 0.815 42 I CB 0.252 38.264 38.000 0.019 0.000 1.942 42 I HN 0.353 nan 8.210 nan 0.000 0.579 43 Q N 2.008 121.869 119.800 0.100 0.000 2.368 43 Q HA -0.040 4.300 4.340 -0.000 0.000 0.331 43 Q C -0.766 175.322 176.000 0.148 0.000 1.086 43 Q CA 1.059 56.935 55.803 0.121 0.000 1.031 43 Q CB 0.666 29.482 28.738 0.130 0.000 1.125 43 Q HN 0.458 nan 8.270 nan 0.000 0.389 44 D N 3.354 123.838 120.400 0.139 0.000 2.229 44 D HA 0.348 4.988 4.640 -0.000 0.000 0.249 44 D C -1.219 175.234 176.300 0.253 0.000 1.027 44 D CA -0.104 53.984 54.000 0.146 0.000 0.923 44 D CB 0.726 41.576 40.800 0.083 0.000 1.174 44 D HN 0.475 nan 8.370 nan 0.000 0.443 45 F N 1.430 121.407 119.950 0.045 0.000 2.771 45 F HA 0.158 4.685 4.527 -0.000 0.000 0.365 45 F C -0.400 175.437 175.800 0.062 0.000 1.169 45 F CA -0.645 57.398 58.000 0.073 0.000 1.093 45 F CB 1.056 40.140 39.000 0.141 0.000 1.363 45 F HN 0.139 nan 8.300 nan 0.000 0.496 46 E N 4.036 124.073 120.200 -0.272 0.000 2.174 46 E HA 0.675 5.025 4.350 -0.000 0.000 0.282 46 E C -0.254 176.138 176.600 -0.346 0.000 0.992 46 E CA -0.410 55.862 56.400 -0.213 0.000 0.803 46 E CB 1.186 30.813 29.700 -0.122 0.000 1.090 46 E HN 0.885 nan 8.360 nan 0.000 0.396 47 G N 3.009 111.686 108.800 -0.206 0.000 2.430 47 G HA2 0.313 4.273 3.960 -0.000 0.000 0.300 47 G HA3 0.313 4.273 3.960 -0.000 0.000 0.300 47 G C -1.476 173.410 174.900 -0.024 0.000 1.330 47 G CA -0.925 44.074 45.100 -0.168 0.000 0.813 47 G HN 0.424 nan 8.290 nan 0.000 0.487 48 I N 0.575 121.139 120.570 -0.010 0.000 2.428 48 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 48 I C 0.854 177.021 176.117 0.084 0.000 1.019 48 I CA -0.608 60.708 61.300 0.026 0.000 1.351 48 I CB 1.741 39.729 38.000 -0.020 0.000 1.412 48 I HN 0.256 nan 8.210 nan 0.000 0.513 49 V N 7.805 127.801 119.914 0.136 0.000 2.403 49 V HA 0.051 4.171 4.120 -0.000 0.000 0.265 49 V C 1.020 177.146 176.094 0.053 0.000 1.034 49 V CA 0.342 62.757 62.300 0.192 0.000 1.036 49 V CB 0.008 31.996 31.823 0.275 0.000 1.032 49 V HN 0.670 nan 8.190 nan 0.000 0.478 50 I N 6.062 126.636 120.570 0.007 0.000 2.617 50 I HA 0.223 4.393 4.170 -0.000 0.000 0.256 50 I C 1.164 177.144 176.117 -0.228 0.000 1.167 50 I CA 0.880 62.102 61.300 -0.131 0.000 1.469 50 I CB -0.258 37.654 38.000 -0.147 0.000 1.098 50 I HN 0.752 nan 8.210 nan 0.000 0.436 51 R N 0.637 121.055 120.500 -0.137 0.000 2.647 51 R HA 0.254 4.594 4.340 -0.000 0.000 0.260 51 R C -2.051 174.235 176.300 -0.024 0.000 1.154 51 R CA -0.422 55.583 56.100 -0.158 0.000 1.029 51 R CB 0.468 30.580 30.300 -0.313 0.000 1.262 51 R HN 0.001 nan 8.270 nan 0.000 0.437 52 I N 4.626 125.176 120.570 -0.033 0.000 2.336 52 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 52 I C 0.523 176.640 176.117 -0.000 0.000 0.991 52 I CA -0.752 60.546 61.300 -0.004 0.000 1.227 52 I CB 1.625 39.548 38.000 -0.128 0.000 1.366 52 I HN 0.411 nan 8.210 nan 0.000 0.466 53 R N 7.675 128.196 120.500 0.036 0.000 2.423 53 R HA 0.376 4.716 4.340 -0.000 0.000 0.293 53 R C -0.615 175.703 176.300 0.030 0.000 1.196 53 R CA -0.645 55.475 56.100 0.034 0.000 1.262 53 R CB 0.472 30.798 30.300 0.043 0.000 1.116 53 R HN 0.630 nan 8.270 nan 0.000 0.566 54 R N 2.409 122.919 120.500 0.017 0.000 2.491 54 R HA 0.059 4.399 4.340 -0.000 0.000 0.283 54 R C -0.021 176.299 176.300 0.035 0.000 1.072 54 R CA -0.114 55.998 56.100 0.020 0.000 1.048 54 R CB 0.543 30.848 30.300 0.007 0.000 0.983 54 R HN 0.503 nan 8.270 nan 0.000 0.450 55 N N 1.003 119.733 118.700 0.049 0.000 2.609 55 N HA 0.083 4.823 4.740 -0.000 0.000 0.251 55 N C 0.089 175.657 175.510 0.096 0.000 1.526 55 N CA 0.717 53.804 53.050 0.061 0.000 0.931 55 N CB 0.363 38.880 38.487 0.051 0.000 1.460 55 N HN 0.861 nan 8.380 nan 0.000 0.526 56 G N 1.227 110.092 108.800 0.109 0.000 2.611 56 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.301 56 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.301 56 G C 0.319 175.367 174.900 0.246 0.000 1.233 56 G CA 0.201 45.397 45.100 0.160 0.000 0.993 56 G HN 0.513 nan 8.290 nan 0.000 0.553 57 F N 3.247 123.273 119.950 0.125 0.000 2.587 57 F HA 0.178 4.705 4.527 -0.000 0.000 0.327 57 F C 2.040 177.961 175.800 0.202 0.000 1.232 57 F CA 1.777 59.876 58.000 0.166 0.000 1.353 57 F CB 0.146 39.157 39.000 0.018 0.000 1.156 57 F HN 1.297 nan 8.300 nan 0.000 0.599 58 N N 0.265 118.391 118.700 -0.957 0.000 2.644 58 N HA -0.317 4.423 4.740 -0.000 0.000 0.248 58 N C -0.112 175.310 175.510 -0.146 0.000 1.150 58 N CA 0.498 53.218 53.050 -0.551 0.000 0.727 58 N CB -2.189 36.099 38.487 -0.332 0.000 1.091 58 N HN 0.732 nan 8.380 nan 0.000 0.556 59 T N 0.760 115.284 114.554 -0.050 0.000 2.916 59 T HA 0.273 4.623 4.350 -0.000 0.000 0.303 59 T C 0.660 175.383 174.700 0.039 0.000 1.025 59 T CA 0.772 62.881 62.100 0.014 0.000 1.142 59 T CB 0.951 69.843 68.868 0.041 0.000 0.947 59 T HN 0.422 nan 8.240 nan 0.000 0.544 60 T N 2.412 117.011 114.554 0.075 0.000 2.949 60 T HA 0.807 5.156 4.350 -0.000 0.000 0.287 60 T C -0.616 174.241 174.700 0.262 0.000 1.034 60 T CA -0.992 61.188 62.100 0.134 0.000 1.018 60 T CB 1.339 70.217 68.868 0.017 0.000 1.135 60 T HN 0.738 nan 8.240 nan 0.000 0.532 61 F N -1.372 118.624 119.950 0.077 0.000 2.631 61 F HA 0.769 5.296 4.527 -0.000 0.000 0.308 61 F C -0.738 175.135 175.800 0.122 0.000 1.097 61 F CA -0.995 57.062 58.000 0.096 0.000 0.952 61 F CB 1.761 40.863 39.000 0.171 0.000 1.307 61 F HN 0.862 nan 8.300 nan 0.000 0.450 62 T N 0.967 115.557 114.554 0.059 0.000 2.848 62 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 62 T C -1.353 173.406 174.700 0.099 0.000 0.995 62 T CA -0.585 61.470 62.100 -0.074 0.000 0.970 62 T CB 1.381 70.197 68.868 -0.086 0.000 0.976 62 T HN 0.772 nan 8.240 nan 0.000 0.441 63 V N 3.559 123.559 119.914 0.143 0.000 2.667 63 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 63 V C 0.159 176.400 176.094 0.246 0.000 1.048 63 V CA -1.180 61.293 62.300 0.289 0.000 0.928 63 V CB 1.742 33.887 31.823 0.536 0.000 1.004 63 V HN 1.078 nan 8.190 nan 0.000 0.444 64 R N 3.091 123.671 120.500 0.134 0.000 2.575 64 R HA 0.715 5.055 4.340 -0.000 0.000 0.293 64 R C -0.845 175.441 176.300 -0.022 0.000 0.983 64 R CA -0.599 55.547 56.100 0.077 0.000 0.887 64 R CB 1.766 32.078 30.300 0.020 0.000 1.184 64 R HN 0.979 nan 8.270 nan 0.000 0.445 65 K N 0.902 121.280 120.400 -0.037 0.000 2.367 65 K HA 0.513 4.833 4.320 -0.000 0.000 0.272 65 K C -1.585 174.994 176.600 -0.035 0.000 1.046 65 K CA -0.951 55.265 56.287 -0.118 0.000 0.895 65 K CB 1.920 34.219 32.500 -0.335 0.000 1.512 65 K HN 0.232 nan 8.250 nan 0.000 0.433 66 V N 1.384 121.273 119.914 -0.041 0.000 2.467 66 V HA 0.215 4.335 4.120 -0.000 0.000 0.260 66 V C -0.465 175.644 176.094 0.024 0.000 0.963 66 V CA -0.793 61.509 62.300 0.004 0.000 0.856 66 V CB 0.606 32.422 31.823 -0.011 0.000 1.087 66 V HN 0.771 nan 8.190 nan 0.000 0.467 67 S N 3.827 119.583 115.700 0.093 0.000 2.455 67 S HA 0.433 4.903 4.470 -0.000 0.000 0.278 67 S C 0.047 174.843 174.600 0.325 0.000 1.216 67 S CA 0.175 58.503 58.200 0.213 0.000 1.055 67 S CB -0.471 62.910 63.200 0.302 0.000 0.939 67 S HN 0.725 nan 8.310 nan 0.000 0.494 68 Y N 2.707 123.009 120.300 0.003 0.000 3.018 68 Y HA -0.272 4.278 4.550 -0.000 0.000 0.181 68 Y C 1.573 177.476 175.900 0.004 0.000 1.542 68 Y CA 0.830 58.932 58.100 0.005 0.000 0.975 68 Y CB -1.753 36.712 38.460 0.009 0.000 1.379 68 Y HN 1.259 nan 8.280 nan 0.000 0.423 69 G N -1.714 107.133 108.800 0.078 0.000 2.412 69 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.252 69 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.252 69 G C 0.172 175.105 174.900 0.054 0.000 1.038 69 G CA 0.167 45.298 45.100 0.053 0.000 0.628 69 G HN 0.689 nan 8.290 nan 0.000 0.531 70 V N 1.899 121.860 119.914 0.078 0.000 2.465 70 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 70 V C 1.191 177.321 176.094 0.059 0.000 1.045 70 V CA 0.068 62.404 62.300 0.060 0.000 0.938 70 V CB 1.428 33.286 31.823 0.058 0.000 0.986 70 V HN 0.788 nan 8.190 nan 0.000 0.467 71 G N 4.075 112.901 108.800 0.042 0.000 2.403 71 G HA2 0.501 4.461 3.960 -0.000 0.000 0.259 71 G HA3 0.501 4.461 3.960 -0.000 0.000 0.259 71 G C -0.812 174.124 174.900 0.060 0.000 1.244 71 G CA -0.131 44.994 45.100 0.042 0.000 0.849 71 G HN 0.585 nan 8.290 nan 0.000 0.532 72 V N 2.445 122.415 119.914 0.093 0.000 2.709 72 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 72 V C -0.378 175.831 176.094 0.191 0.000 1.062 72 V CA -0.848 61.534 62.300 0.136 0.000 0.901 72 V CB 2.027 33.978 31.823 0.214 0.000 1.003 72 V HN 0.849 nan 8.190 nan 0.000 0.425 73 E N 3.160 123.419 120.200 0.100 0.000 2.248 73 E HA 0.674 5.024 4.350 -0.000 0.000 0.267 73 E C -0.934 175.599 176.600 -0.112 0.000 0.877 73 E CA -0.838 55.600 56.400 0.064 0.000 0.759 73 E CB 3.068 32.777 29.700 0.015 0.000 1.182 73 E HN 0.501 nan 8.360 nan 0.000 0.418 74 R N 1.764 122.130 120.500 -0.223 0.000 2.888 74 R HA 0.638 4.978 4.340 -0.000 0.000 0.266 74 R C -1.080 174.754 176.300 -0.777 0.000 1.020 74 R CA -0.927 54.785 56.100 -0.647 0.000 0.963 74 R CB 1.372 31.006 30.300 -1.110 0.000 1.197 74 R HN 0.355 nan 8.270 nan 0.000 0.481 75 I N 1.371 121.325 120.570 -1.027 0.000 2.647 75 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 75 I C -1.205 174.227 176.117 -1.142 0.000 1.078 75 I CA -0.237 60.522 61.300 -0.902 0.000 1.048 75 I CB 1.730 39.459 38.000 -0.451 0.000 1.239 75 I HN 0.386 nan 8.210 nan 0.000 0.421 76 F N 4.998 124.638 119.950 -0.517 0.000 2.547 76 F HA 0.561 5.088 4.527 -0.000 0.000 0.316 76 F C -2.395 173.309 175.800 -0.161 0.000 1.121 76 F CA -2.377 55.417 58.000 -0.343 0.000 0.911 76 F CB 1.666 40.431 39.000 -0.392 0.000 1.179 76 F HN 0.184 nan 8.300 nan 0.000 0.443 77 P HA 0.010 nan 4.420 nan 0.000 0.265 77 P C 0.953 178.361 177.300 0.181 0.000 1.222 77 P CA -0.039 63.122 63.100 0.102 0.000 0.767 77 P CB 0.665 32.405 31.700 0.066 0.000 0.801 78 L N 3.552 124.872 121.223 0.162 0.000 2.450 78 L HA -0.178 4.162 4.340 -0.000 0.000 0.225 78 L C 0.177 176.901 176.870 -0.243 0.000 1.145 78 L CA 2.091 56.978 54.840 0.078 0.000 0.801 78 L CB -0.678 41.318 42.059 -0.104 0.000 0.924 78 L HN 0.550 nan 8.230 nan 0.000 0.447 79 H N -1.906 117.217 119.070 0.088 0.000 2.575 79 H HA 0.166 4.722 4.556 -0.000 0.000 0.256 79 H C 0.534 175.958 175.328 0.161 0.000 1.162 79 H CA -0.227 55.901 56.048 0.135 0.000 0.969 79 H CB 0.516 30.405 29.762 0.211 0.000 1.796 79 H HN 0.063 nan 8.280 nan 0.000 0.607 80 S N 2.199 118.020 115.700 0.202 0.000 2.516 80 S HA 0.046 4.516 4.470 -0.000 0.000 0.282 80 S C -1.975 172.693 174.600 0.113 0.000 1.286 80 S CA -1.096 57.205 58.200 0.168 0.000 1.066 80 S CB 0.467 63.776 63.200 0.182 0.000 0.884 80 S HN 0.182 nan 8.310 nan 0.000 0.491 81 P HA 0.216 nan 4.420 nan 0.000 0.261 81 P C -0.226 177.047 177.300 -0.046 0.000 1.650 81 P CA 0.437 63.570 63.100 0.055 0.000 0.846 81 P CB -0.207 31.548 31.700 0.092 0.000 1.758 82 L N -1.297 119.842 121.223 -0.140 0.000 3.759 82 L HA 0.276 4.616 4.340 -0.000 0.000 0.355 82 L C 0.043 176.597 176.870 -0.528 0.000 1.271 82 L CA 0.049 54.658 54.840 -0.386 0.000 1.142 82 L CB 0.614 42.322 42.059 -0.586 0.000 1.474 82 L HN -0.071 nan 8.230 nan 0.000 0.624 83 I N -0.171 120.254 120.570 -0.241 0.000 2.361 83 I HA 0.155 4.325 4.170 -0.000 0.000 0.282 83 I C 1.112 177.163 176.117 -0.110 0.000 1.075 83 I CA -0.084 61.117 61.300 -0.165 0.000 1.205 83 I CB 1.336 39.298 38.000 -0.063 0.000 1.406 83 I HN 0.202 nan 8.210 nan 0.000 0.481 84 Q N 5.827 125.559 119.800 -0.113 0.000 1.975 84 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 84 Q C 0.179 176.143 176.000 -0.060 0.000 0.990 84 Q CA 1.746 57.506 55.803 -0.073 0.000 0.845 84 Q CB 0.422 29.125 28.738 -0.060 0.000 0.913 84 Q HN 0.628 nan 8.270 nan 0.000 0.420 85 K N -0.632 119.729 120.400 -0.066 0.000 2.349 85 K HA 0.602 4.922 4.320 -0.000 0.000 0.243 85 K C -1.002 175.536 176.600 -0.103 0.000 1.058 85 K CA -0.795 55.448 56.287 -0.072 0.000 0.871 85 K CB 2.133 34.599 32.500 -0.057 0.000 1.337 85 K HN 0.227 nan 8.250 nan 0.000 0.469 86 I N 1.473 121.965 120.570 -0.131 0.000 2.606 86 I HA 0.198 4.368 4.170 -0.000 0.000 0.275 86 I C -1.999 174.000 176.117 -0.197 0.000 1.220 86 I CA -0.559 60.626 61.300 -0.192 0.000 1.098 86 I CB 1.088 38.910 38.000 -0.296 0.000 1.321 86 I HN 0.544 nan 8.210 nan 0.000 0.468 87 D N 7.629 127.947 120.400 -0.136 0.000 2.198 87 D HA 0.375 5.015 4.640 -0.000 0.000 0.245 87 D C 0.222 176.458 176.300 -0.106 0.000 1.079 87 D CA -0.056 53.880 54.000 -0.106 0.000 0.854 87 D CB 2.064 42.825 40.800 -0.065 0.000 1.148 87 D HN 0.574 nan 8.370 nan 0.000 0.456 88 I N 0.475 120.990 120.570 -0.093 0.000 2.575 88 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 88 I C 0.629 176.728 176.117 -0.029 0.000 1.085 88 I CA -0.155 61.113 61.300 -0.054 0.000 1.403 88 I CB 1.137 39.125 38.000 -0.020 0.000 1.409 88 I HN 0.244 nan 8.210 nan 0.000 0.557 89 V N 1.802 121.707 119.914 -0.015 0.000 3.398 89 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 89 V C -0.073 176.017 176.094 -0.007 0.000 1.496 89 V CA 0.593 62.884 62.300 -0.015 0.000 1.044 89 V CB -0.889 30.921 31.823 -0.021 0.000 0.880 89 V HN 1.081 nan 8.190 nan 0.000 0.443 90 Q N 0.774 120.576 119.800 0.003 0.000 2.920 90 Q HA 0.413 4.753 4.340 -0.000 0.000 0.255 90 Q C -1.853 174.158 176.000 0.018 0.000 0.976 90 Q CA -0.328 55.479 55.803 0.007 0.000 0.862 90 Q CB 0.921 29.660 28.738 0.001 0.000 1.952 90 Q HN 0.535 nan 8.270 nan 0.000 0.489 91 R N 1.076 121.586 120.500 0.017 0.000 2.686 91 R HA 0.930 5.270 4.340 -0.000 0.000 0.283 91 R C -0.576 175.735 176.300 0.018 0.000 0.978 91 R CA -0.735 55.379 56.100 0.022 0.000 0.897 91 R CB 2.366 32.680 30.300 0.023 0.000 1.192 91 R HN 0.748 nan 8.270 nan 0.000 0.457 92 G N 0.997 109.809 108.800 0.020 0.000 2.660 92 G HA2 0.392 4.352 3.960 -0.000 0.000 0.294 92 G HA3 0.392 4.352 3.960 -0.000 0.000 0.294 92 G C -1.345 173.568 174.900 0.023 0.000 1.369 92 G CA -0.857 44.255 45.100 0.020 0.000 0.912 92 G HN 0.323 nan 8.290 nan 0.000 0.479 93 R N 0.659 121.174 120.500 0.026 0.000 2.399 93 R HA 0.459 4.799 4.340 -0.000 0.000 0.324 93 R C 1.122 177.447 176.300 0.041 0.000 1.030 93 R CA 0.903 57.019 56.100 0.028 0.000 0.984 93 R CB 0.506 30.821 30.300 0.026 0.000 0.961 93 R HN 0.563 nan 8.270 nan 0.000 0.433 94 A N 4.179 127.020 122.820 0.036 0.000 1.844 94 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 94 A C 1.218 178.839 177.584 0.061 0.000 1.221 94 A CA 1.064 53.132 52.037 0.052 0.000 0.607 94 A CB -0.182 18.835 19.000 0.029 0.000 0.878 94 A HN 0.806 nan 8.150 nan 0.000 0.451 95 R N -2.045 118.475 120.500 0.033 0.000 3.977 95 R HA -0.171 4.169 4.340 -0.000 0.000 0.428 95 R C 0.254 176.565 176.300 0.018 0.000 1.079 95 R CA 1.927 58.039 56.100 0.019 0.000 1.269 95 R CB -1.619 28.689 30.300 0.013 0.000 1.856 95 R HN 0.792 nan 8.270 nan 0.000 0.551 96 R N -2.653 117.871 120.500 0.041 0.000 2.733 96 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 96 R C -0.132 176.196 176.300 0.045 0.000 1.029 96 R CA -0.028 56.100 56.100 0.047 0.000 0.888 96 R CB 0.605 30.951 30.300 0.078 0.000 1.251 96 R HN 0.018 nan 8.270 nan 0.000 0.464 97 A N 1.567 124.410 122.820 0.039 0.000 2.179 97 A HA 0.322 4.642 4.320 -0.000 0.000 0.224 97 A C -0.277 177.306 177.584 -0.001 0.000 1.759 97 A CA 0.453 52.499 52.037 0.015 0.000 0.688 97 A CB -0.370 18.638 19.000 0.014 0.000 1.342 97 A HN 0.453 nan 8.150 nan 0.000 0.543 98 K N 0.739 121.147 120.400 0.014 0.000 2.383 98 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 98 K C -0.986 175.604 176.600 -0.018 0.000 1.051 98 K CA 0.156 56.402 56.287 -0.069 0.000 0.974 98 K CB 0.578 33.138 32.500 0.101 0.000 0.968 98 K HN 0.398 nan 8.250 nan 0.000 0.475 99 L N 1.481 122.601 121.223 -0.171 0.000 2.839 99 L HA 0.342 4.682 4.340 -0.000 0.000 0.259 99 L C -0.556 176.226 176.870 -0.147 0.000 1.369 99 L CA -0.347 54.515 54.840 0.038 0.000 0.845 99 L CB -0.371 41.739 42.059 0.084 0.000 1.181 99 L HN 0.483 nan 8.230 nan 0.000 0.529 100 Y N -0.372 119.955 120.300 0.044 0.000 2.639 100 Y HA -0.073 4.477 4.550 -0.000 0.000 0.297 100 Y C 2.045 177.931 175.900 -0.025 0.000 1.151 100 Y CA 0.788 58.881 58.100 -0.011 0.000 1.335 100 Y CB -0.943 37.533 38.460 0.027 0.000 0.994 100 Y HN 0.599 nan 8.280 nan 0.000 0.548 101 F N 0.486 120.530 119.950 0.157 0.000 2.333 101 F HA -0.139 4.388 4.527 0.000 0.000 0.300 101 F C 1.886 177.723 175.800 0.062 0.000 1.083 101 F CA 0.547 58.604 58.000 0.094 0.000 1.395 101 F CB -1.112 37.929 39.000 0.069 0.000 1.056 101 F HN 0.117 nan 8.300 nan 0.000 0.529 102 I N 0.319 120.378 120.570 -0.852 0.000 2.454 102 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 102 I C 2.311 178.307 176.117 -0.202 0.000 1.156 102 I CA 1.044 61.978 61.300 -0.608 0.000 1.433 102 I CB -0.685 36.961 38.000 -0.589 0.000 1.082 102 I HN 0.037 nan 8.210 nan 0.000 0.432 103 R N 1.254 121.689 120.500 -0.108 0.000 2.113 103 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 103 R C 1.724 178.026 176.300 0.002 0.000 1.129 103 R CA 1.972 58.059 56.100 -0.022 0.000 0.915 103 R CB -0.827 29.490 30.300 0.029 0.000 0.837 103 R HN 0.449 nan 8.270 nan 0.000 0.430 104 N N 0.488 119.210 118.700 0.037 0.000 2.567 104 N HA -0.021 4.719 4.740 -0.000 0.000 0.195 104 N C -0.275 175.265 175.510 0.051 0.000 1.242 104 N CA 0.678 53.757 53.050 0.049 0.000 0.884 104 N CB 0.325 38.852 38.487 0.065 0.000 1.007 104 N HN 0.178 nan 8.380 nan 0.000 0.450 105 L N 0.450 121.698 121.223 0.042 0.000 2.434 105 L HA 0.036 4.376 4.340 -0.000 0.000 0.255 105 L C -0.909 175.974 176.870 0.020 0.000 1.248 105 L CA -0.173 54.691 54.840 0.040 0.000 0.870 105 L CB 0.478 42.577 42.059 0.066 0.000 1.029 105 L HN -0.109 nan 8.230 nan 0.000 0.514 106 S N 1.273 116.972 115.700 -0.001 0.000 2.462 106 S HA 0.921 5.391 4.470 -0.000 0.000 0.294 106 S C -0.582 174.014 174.600 -0.007 0.000 1.144 106 S CA 0.035 58.225 58.200 -0.017 0.000 1.088 106 S CB 1.771 64.951 63.200 -0.033 0.000 1.009 106 S HN 0.672 nan 8.310 nan 0.000 0.484 107 D N 2.528 122.925 120.400 -0.006 0.000 3.883 107 D HA -0.061 4.579 4.640 -0.000 0.000 0.364 107 D C 0.655 176.955 176.300 0.000 0.000 1.601 107 D CA -0.798 53.200 54.000 -0.004 0.000 0.882 107 D CB -0.296 40.505 40.800 0.002 0.000 1.441 107 D HN 0.516 nan 8.370 nan 0.000 0.540 108 R N 0.397 120.899 120.500 0.003 0.000 2.170 108 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 108 R C 1.559 177.867 176.300 0.015 0.000 1.145 108 R CA 1.844 57.948 56.100 0.006 0.000 0.984 108 R CB -0.037 30.266 30.300 0.006 0.000 0.869 108 R HN 0.289 nan 8.270 nan 0.000 0.455 109 E N 0.337 120.549 120.200 0.021 0.000 2.072 109 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 109 E C 1.820 178.448 176.600 0.046 0.000 0.982 109 E CA 0.648 57.071 56.400 0.038 0.000 0.803 109 E CB -0.179 29.550 29.700 0.047 0.000 0.755 109 E HN 0.272 nan 8.360 nan 0.000 0.453 110 I N 1.839 122.425 120.570 0.026 0.000 2.454 110 I HA -0.230 3.939 4.170 -0.000 0.000 0.254 110 I C 2.025 178.151 176.117 0.015 0.000 1.156 110 I CA 1.035 62.341 61.300 0.010 0.000 1.433 110 I CB -0.100 37.883 38.000 -0.029 0.000 1.082 110 I HN -0.030 nan 8.210 nan 0.000 0.432 111 R N 1.334 121.841 120.500 0.013 0.000 2.078 111 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 111 R C 1.219 177.534 176.300 0.025 0.000 1.149 111 R CA 1.068 57.176 56.100 0.012 0.000 0.916 111 R CB -1.354 28.950 30.300 0.006 0.000 0.821 111 R HN 0.347 nan 8.270 nan 0.000 0.434 112 R N 1.991 122.507 120.500 0.027 0.000 4.510 112 R HA 0.097 4.437 4.340 -0.000 0.000 0.170 112 R C 0.425 176.756 176.300 0.051 0.000 1.906 112 R CA 0.548 56.667 56.100 0.032 0.000 1.492 112 R CB -0.007 30.308 30.300 0.025 0.000 1.383 112 R HN 0.084 nan 8.270 nan 0.000 0.823 113 K N 0.076 120.516 120.400 0.066 0.000 2.504 113 K HA 0.297 4.617 4.320 -0.000 0.000 0.189 113 K C -0.848 175.819 176.600 0.113 0.000 1.803 113 K CA 0.094 56.445 56.287 0.107 0.000 1.040 113 K CB 0.853 33.459 32.500 0.176 0.000 1.587 113 K HN 0.355 nan 8.250 nan 0.000 0.584 114 L N 3.135 124.401 121.223 0.071 0.000 2.475 114 L HA 0.408 4.748 4.340 -0.000 0.000 0.253 114 L C 0.932 177.822 176.870 0.033 0.000 1.483 114 L CA -0.761 54.112 54.840 0.055 0.000 0.869 114 L CB 0.992 43.075 42.059 0.041 0.000 1.086 114 L HN -0.049 nan 8.230 nan 0.000 0.514 115 R N 1.762 122.280 120.500 0.030 0.000 2.151 115 R HA 0.279 4.619 4.340 -0.000 0.000 0.220 115 R C 0.491 176.800 176.300 0.015 0.000 1.120 115 R CA 0.986 57.098 56.100 0.020 0.000 0.882 115 R CB -0.386 29.924 30.300 0.018 0.000 0.806 115 R HN 0.379 nan 8.270 nan 0.000 0.440 116 A N 0.637 123.466 122.820 0.014 0.000 2.547 116 A HA 0.154 4.474 4.320 -0.000 0.000 0.300 116 A C -1.467 176.123 177.584 0.011 0.000 1.061 116 A CA -0.616 51.428 52.037 0.012 0.000 0.808 116 A CB 1.256 20.261 19.000 0.008 0.000 1.304 116 A HN 0.330 nan 8.150 nan 0.000 0.393 117 D N 2.130 122.537 120.400 0.012 0.000 2.934 117 D HA 0.095 4.735 4.640 -0.000 0.000 0.237 117 D C 1.416 177.721 176.300 0.008 0.000 1.158 117 D CA -0.097 53.909 54.000 0.011 0.000 0.971 117 D CB -0.044 40.763 40.800 0.012 0.000 1.123 117 D HN 0.579 nan 8.370 nan 0.000 0.467 118 R N 0.406 120.910 120.500 0.007 0.000 2.276 118 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 118 R C 1.989 178.292 176.300 0.005 0.000 1.161 118 R CA 1.024 57.127 56.100 0.006 0.000 1.007 118 R CB 0.156 30.459 30.300 0.005 0.000 0.867 118 R HN 0.266 nan 8.270 nan 0.000 0.472 119 K N 1.091 121.495 120.400 0.006 0.000 1.965 119 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 119 K C 2.036 178.640 176.600 0.005 0.000 1.042 119 K CA 1.276 57.566 56.287 0.005 0.000 0.950 119 K CB -0.011 32.492 32.500 0.005 0.000 0.733 119 K HN 0.032 nan 8.250 nan 0.000 0.441 120 R N 0.474 120.978 120.500 0.006 0.000 2.091 120 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 120 R C 2.412 178.716 176.300 0.008 0.000 1.136 120 R CA 1.842 57.946 56.100 0.007 0.000 0.959 120 R CB -0.506 29.799 30.300 0.009 0.000 0.856 120 R HN 0.350 nan 8.270 nan 0.000 0.437 121 I N 1.105 121.680 120.570 0.007 0.000 2.194 121 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 121 I C 1.558 177.678 176.117 0.005 0.000 1.093 121 I CA 1.362 62.665 61.300 0.006 0.000 1.355 121 I CB -0.372 37.631 38.000 0.005 0.000 1.046 121 I HN 0.145 nan 8.210 nan 0.000 0.413 122 D N 0.780 121.183 120.400 0.004 0.000 2.183 122 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 122 D C 2.147 178.449 176.300 0.003 0.000 0.969 122 D CA 0.997 54.998 54.000 0.003 0.000 0.842 122 D CB -0.133 40.669 40.800 0.003 0.000 0.957 122 D HN 0.352 nan 8.370 nan 0.000 0.484 123 K N 0.501 120.904 120.400 0.004 0.000 2.097 123 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 123 K C 1.477 178.079 176.600 0.004 0.000 1.050 123 K CA 0.950 57.240 56.287 0.004 0.000 0.938 123 K CB 0.036 32.539 32.500 0.005 0.000 0.718 123 K HN 0.079 nan 8.250 nan 0.000 0.442 124 D N 0.270 120.673 120.400 0.005 0.000 2.127 124 D HA -0.150 4.489 4.640 -0.000 0.000 0.206 124 D C 2.018 178.319 176.300 0.002 0.000 0.989 124 D CA 1.290 55.293 54.000 0.004 0.000 0.877 124 D CB 0.045 40.848 40.800 0.005 0.000 1.042 124 D HN -0.012 nan 8.370 nan 0.000 0.455 125 R N 0.794 121.295 120.500 0.001 0.000 2.096 125 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 125 R C 2.134 178.434 176.300 0.000 0.000 1.139 125 R CA 1.376 57.477 56.100 -0.000 0.000 0.952 125 R CB -1.324 28.976 30.300 -0.000 0.000 0.854 125 R HN 0.250 nan 8.270 nan 0.000 0.436 126 A N 1.598 124.419 122.820 0.001 0.000 1.827 126 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 126 A C 2.372 179.957 177.584 0.001 0.000 1.212 126 A CA 2.220 54.258 52.037 0.001 0.000 0.624 126 A CB -1.145 17.856 19.000 0.002 0.000 0.853 126 A HN 0.389 nan 8.150 nan 0.000 0.450 127 A N -1.043 121.779 122.820 0.002 0.000 2.225 127 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 127 A C 1.832 179.417 177.584 0.002 0.000 1.164 127 A CA 1.697 53.735 52.037 0.002 0.000 0.710 127 A CB -0.530 18.472 19.000 0.003 0.000 0.780 127 A HN 0.735 nan 8.150 nan 0.000 0.473 128 E N -0.203 119.998 120.200 0.001 0.000 2.005 128 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 128 E C 2.219 178.819 176.600 -0.001 0.000 0.987 128 E CA 0.784 57.184 56.400 -0.000 0.000 0.814 128 E CB -0.075 29.624 29.700 -0.001 0.000 0.772 128 E HN 0.571 nan 8.360 nan 0.000 0.453 129 R N 0.223 120.722 120.500 -0.001 0.000 2.148 129 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 129 R C 2.245 178.545 176.300 -0.001 0.000 1.103 129 R CA 0.676 56.776 56.100 -0.001 0.000 0.983 129 R CB -0.177 30.122 30.300 -0.002 0.000 0.874 129 R HN 0.137 nan 8.270 nan 0.000 0.451 130 A N 1.889 124.709 122.820 -0.000 0.000 1.845 130 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 130 A C 2.416 180.001 177.584 0.000 0.000 1.195 130 A CA 1.750 53.787 52.037 0.000 0.000 0.616 130 A CB -0.782 18.219 19.000 0.001 0.000 0.832 130 A HN 0.360 nan 8.150 nan 0.000 0.443 131 A N -0.669 122.151 122.820 0.001 0.000 2.125 131 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 131 A C 2.017 179.601 177.584 0.000 0.000 1.156 131 A CA 1.814 53.852 52.037 0.001 0.000 0.671 131 A CB -0.394 18.607 19.000 0.002 0.000 0.794 131 A HN 0.597 nan 8.150 nan 0.000 0.459 132 K N -0.521 119.879 120.400 -0.001 0.000 2.116 132 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 132 K C 1.833 178.433 176.600 -0.001 0.000 1.052 132 K CA 0.950 57.237 56.287 -0.001 0.000 0.952 132 K CB -0.049 32.450 32.500 -0.002 0.000 0.729 132 K HN 0.329 nan 8.250 nan 0.000 0.446 133 E N 1.177 121.376 120.200 -0.001 0.000 2.118 133 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 133 E C 1.248 177.848 176.600 -0.000 0.000 0.992 133 E CA 1.128 57.528 56.400 -0.001 0.000 0.804 133 E CB 0.073 29.773 29.700 -0.000 0.000 0.741 133 E HN 0.311 nan 8.360 nan 0.000 0.458 134 E N -0.004 120.196 120.200 -0.000 0.000 2.445 134 E HA 0.017 4.367 4.350 -0.000 0.000 0.189 134 E C 1.299 177.899 176.600 0.000 0.000 1.069 134 E CA 0.091 56.491 56.400 0.000 0.000 0.871 134 E CB 0.599 30.299 29.700 0.001 0.000 0.991 134 E HN 0.094 nan 8.360 nan 0.000 0.481 135 V N -0.393 119.521 119.914 -0.000 0.000 3.408 135 V HA -0.030 4.090 4.120 -0.000 0.000 0.263 135 V C 1.838 177.931 176.094 -0.001 0.000 1.503 135 V CA 0.142 62.442 62.300 -0.001 0.000 1.046 135 V CB 0.310 32.133 31.823 -0.001 0.000 0.851 135 V HN 0.054 nan 8.190 nan 0.000 0.435 136 Q N 0.654 120.454 119.800 -0.001 0.000 2.020 136 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 136 Q C 0.736 176.736 176.000 -0.001 0.000 0.974 136 Q CA 1.154 56.957 55.803 -0.001 0.000 0.829 136 Q CB 0.141 28.878 28.738 -0.002 0.000 0.894 136 Q HN 0.364 nan 8.270 nan 0.000 0.433 137 K N 0.000 120.399 120.400 -0.001 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543