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 3f1f_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 32.602 32.600 0.002 0.000 1.302 2 N N 4.156 122.858 118.700 0.003 0.000 2.349 2 N HA 0.144 4.884 4.740 0.000 0.000 0.296 2 N C -0.209 175.304 175.510 0.004 0.000 1.304 2 N CA 1.254 54.306 53.050 0.004 0.000 1.051 2 N CB -0.464 38.026 38.487 0.004 0.000 1.466 2 N HN 0.606 nan 8.380 nan 0.000 0.487 3 R N -1.175 119.328 120.500 0.005 0.000 2.625 3 R HA -0.029 4.311 4.340 0.000 0.000 0.040 3 R C 0.923 177.226 176.300 0.006 0.000 0.501 3 R CA 0.175 56.279 56.100 0.006 0.000 0.750 3 R CB -1.393 28.910 30.300 0.005 0.000 0.811 3 R HN 0.194 nan 8.270 nan 0.000 0.604 4 G N 1.275 110.078 108.800 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 1.330 176.234 174.900 0.007 0.000 1.095 4 G CA 1.530 46.633 45.100 0.006 0.000 0.738 4 G HN 0.576 nan 8.290 nan 0.000 0.600 5 A N 0.167 122.992 122.820 0.010 0.000 1.861 5 A HA 0.241 4.561 4.320 0.000 0.000 0.212 5 A C 2.285 179.875 177.584 0.009 0.000 1.199 5 A CA 1.420 53.464 52.037 0.013 0.000 0.613 5 A CB -0.511 18.499 19.000 0.017 0.000 0.846 5 A HN 0.452 nan 8.150 nan 0.000 0.446 6 L N 0.328 121.556 121.223 0.008 0.000 2.089 6 L HA -0.204 4.136 4.340 0.000 0.000 0.213 6 L C 2.040 178.909 176.870 -0.001 0.000 1.079 6 L CA 1.658 56.501 54.840 0.004 0.000 0.758 6 L CB -0.573 41.489 42.059 0.004 0.000 0.891 6 L HN 0.364 nan 8.230 nan 0.000 0.433 7 I N -0.372 120.197 120.570 -0.000 0.000 2.127 7 I HA -0.324 3.846 4.170 0.000 0.000 0.241 7 I C 2.493 178.604 176.117 -0.009 0.000 1.075 7 I CA 1.431 62.729 61.300 -0.004 0.000 1.334 7 I CB -1.347 36.652 38.000 -0.001 0.000 1.040 7 I HN 0.305 nan 8.210 nan 0.000 0.405 8 K N 0.661 121.058 120.400 -0.006 0.000 2.034 8 K HA -0.186 4.134 4.320 0.000 0.000 0.214 8 K C 2.155 178.737 176.600 -0.030 0.000 1.051 8 K CA 1.443 57.722 56.287 -0.013 0.000 0.931 8 K CB -0.410 32.092 32.500 0.004 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 -0.018 0.000 2.261 9 L HA -0.211 4.129 4.340 0.000 0.000 0.216 9 L C 2.056 178.899 176.870 -0.046 0.000 1.114 9 L CA 0.708 55.530 54.840 -0.029 0.000 0.777 9 L CB -0.308 41.747 42.059 -0.006 0.000 0.910 9 L HN 0.051 nan 8.230 nan 0.000 0.440 10 V N -1.160 118.735 119.914 -0.032 0.000 2.453 10 V HA -0.199 3.921 4.120 0.000 0.000 0.247 10 V C 2.291 178.368 176.094 -0.028 0.000 1.048 10 V CA 1.306 63.590 62.300 -0.028 0.000 1.049 10 V CB -0.398 31.416 31.823 -0.016 0.000 0.672 10 V HN 0.328 nan 8.190 nan 0.000 0.457 11 E N 0.693 120.872 120.200 -0.036 0.000 2.267 11 E HA -0.079 4.271 4.350 0.000 0.000 0.197 11 E C 1.102 177.675 176.600 -0.046 0.000 0.998 11 E CA 0.493 56.878 56.400 -0.025 0.000 0.830 11 E CB -0.243 29.418 29.700 -0.065 0.000 0.751 11 E HN 0.493 nan 8.360 nan 0.000 0.491 12 S N 0.450 116.062 115.700 -0.146 0.000 2.422 12 S HA 0.278 4.748 4.470 0.000 0.000 0.283 12 S C 0.845 175.373 174.600 -0.121 0.000 1.163 12 S CA -0.343 57.692 58.200 -0.275 0.000 1.054 12 S CB 0.566 63.507 63.200 -0.433 0.000 0.967 12 S HN 0.345 nan 8.310 nan 0.000 0.499 13 R N 1.045 121.529 120.500 -0.026 0.000 2.371 13 R HA 0.078 4.418 4.340 0.000 0.000 0.261 13 R C -0.419 175.821 176.300 -0.100 0.000 0.768 13 R CA -0.105 55.950 56.100 -0.075 0.000 0.992 13 R CB -0.561 29.675 30.300 -0.107 0.000 1.687 13 R HN 0.487 nan 8.270 nan 0.000 0.463 14 Y N 2.100 122.284 120.300 -0.193 0.000 2.578 14 Y HA 0.136 4.686 4.550 0.000 0.000 0.297 14 Y C 1.347 177.272 175.900 0.041 0.000 1.176 14 Y CA -0.188 57.872 58.100 -0.066 0.000 1.315 14 Y CB 0.173 38.605 38.460 -0.047 0.000 1.031 14 Y HN 0.064 nan 8.280 nan 0.000 0.524 15 V N -0.114 119.835 119.914 0.059 0.000 2.614 15 V HA 0.400 4.520 4.120 0.000 0.000 0.291 15 V C 0.303 176.455 176.094 0.096 0.000 1.049 15 V CA -1.231 61.043 62.300 -0.043 0.000 1.038 15 V CB 0.933 32.603 31.823 -0.255 0.000 0.980 15 V HN -0.014 nan 8.190 nan 0.000 0.481 16 R N 3.083 123.785 120.500 0.335 0.000 2.541 16 R HA 0.590 4.931 4.340 0.000 0.000 0.254 16 R C 0.861 177.312 176.300 0.251 0.000 1.130 16 R CA 0.034 56.303 56.100 0.282 0.000 1.152 16 R CB 0.988 31.453 30.300 0.274 0.000 1.222 16 R HN 0.989 nan 8.270 nan 0.000 0.579 17 T N -2.098 112.547 114.554 0.153 0.000 3.151 17 T HA -0.034 4.316 4.350 0.000 0.000 0.257 17 T C 0.654 175.398 174.700 0.074 0.000 0.872 17 T CA 0.447 62.616 62.100 0.115 0.000 0.873 17 T CB -0.024 68.890 68.868 0.077 0.000 1.272 17 T HN 0.596 nan 8.240 nan 0.000 0.543 18 D N 2.527 122.961 120.400 0.056 0.000 2.092 18 D HA -0.074 4.566 4.640 0.000 0.000 0.193 18 D C 0.767 177.072 176.300 0.009 0.000 0.994 18 D CA 0.621 54.636 54.000 0.025 0.000 0.828 18 D CB -0.974 39.834 40.800 0.014 0.000 0.963 18 D HN 0.475 nan 8.370 nan 0.000 0.450 19 L N 1.938 123.163 121.223 0.002 0.000 2.628 19 L HA 0.078 4.418 4.340 0.000 0.000 0.292 19 L C -2.049 174.802 176.870 -0.031 0.000 1.250 19 L CA -0.925 53.886 54.840 -0.049 0.000 0.892 19 L CB -0.791 41.228 42.059 -0.065 0.000 1.138 19 L HN -0.006 nan 8.230 nan 0.000 0.502 20 P HA 0.258 nan 4.420 nan 0.000 0.278 20 P C -0.896 176.461 177.300 0.096 0.000 1.258 20 P CA -0.823 62.267 63.100 -0.016 0.000 0.811 20 P CB 0.571 32.234 31.700 -0.061 0.000 1.063 21 E N 0.667 120.936 120.200 0.115 0.000 2.392 21 E HA 0.357 4.707 4.350 0.000 0.000 0.264 21 E C -0.640 176.140 176.600 0.300 0.000 1.024 21 E CA 0.242 56.742 56.400 0.167 0.000 0.903 21 E CB -0.022 29.718 29.700 0.067 0.000 0.963 21 E HN 0.446 nan 8.360 nan 0.000 0.432 22 F N -0.362 119.526 119.950 -0.103 0.000 2.925 22 F HA 0.309 4.836 4.527 0.000 0.000 0.347 22 F C -0.980 174.765 175.800 -0.090 0.000 1.187 22 F CA -1.235 56.707 58.000 -0.097 0.000 1.189 22 F CB 0.636 39.558 39.000 -0.130 0.000 1.479 22 F HN 0.310 nan 8.300 nan 0.000 0.645 23 R N 2.684 123.080 120.500 -0.173 0.000 2.720 23 R HA 0.738 5.078 4.340 0.000 0.000 0.272 23 R C -2.954 173.273 176.300 -0.122 0.000 0.991 23 R CA -2.068 53.895 56.100 -0.230 0.000 1.010 23 R CB 1.555 31.771 30.300 -0.140 0.000 1.141 23 R HN 0.280 nan 8.270 nan 0.000 0.494 24 P HA -0.031 nan 4.420 nan 0.000 0.266 24 P C 0.201 177.490 177.300 -0.017 0.000 1.193 24 P CA 0.916 63.984 63.100 -0.054 0.000 0.770 24 P CB 0.320 31.980 31.700 -0.065 0.000 0.836 25 G N 1.259 110.058 108.800 -0.002 0.000 2.370 25 G HA2 -0.045 3.915 3.960 0.000 0.000 0.268 25 G HA3 -0.045 3.915 3.960 0.000 0.000 0.268 25 G C -0.887 174.026 174.900 0.021 0.000 1.122 25 G CA 0.012 45.118 45.100 0.010 0.000 0.963 25 G HN 0.923 nan 8.290 nan 0.000 0.500 26 D N -1.268 119.152 120.400 0.033 0.000 2.687 26 D HA 0.478 5.118 4.640 0.000 0.000 0.213 26 D C -0.140 176.198 176.300 0.064 0.000 1.218 26 D CA 0.118 54.144 54.000 0.042 0.000 0.768 26 D CB 0.299 41.126 40.800 0.046 0.000 1.855 26 D HN 0.494 nan 8.370 nan 0.000 0.508 27 T N -0.037 114.540 114.554 0.039 0.000 2.813 27 T HA 0.613 4.963 4.350 0.000 0.000 0.297 27 T C -0.145 174.581 174.700 0.044 0.000 1.036 27 T CA 0.134 62.256 62.100 0.035 0.000 1.044 27 T CB 0.812 69.679 68.868 -0.001 0.000 0.993 27 T HN 1.177 nan 8.240 nan 0.000 0.535 28 V N 3.913 123.850 119.914 0.038 0.000 3.234 28 V HA 0.703 4.823 4.120 0.000 0.000 0.280 28 V C -1.913 174.185 176.094 0.006 0.000 1.580 28 V CA -0.988 61.318 62.300 0.010 0.000 1.032 28 V CB 2.189 34.013 31.823 0.002 0.000 1.203 28 V HN 1.292 nan 8.190 nan 0.000 0.459 29 R N 3.753 124.238 120.500 -0.026 0.000 2.561 29 R HA 0.844 5.184 4.340 0.000 0.000 0.297 29 R C -1.243 175.041 176.300 -0.026 0.000 0.969 29 R CA -0.276 55.821 56.100 -0.006 0.000 0.879 29 R CB 1.975 32.265 30.300 -0.017 0.000 1.178 29 R HN 1.660 nan 8.270 nan 0.000 0.445 30 V N 0.941 120.854 119.914 -0.002 0.000 2.532 30 V HA 0.568 4.688 4.120 0.000 0.000 0.295 30 V C -0.448 175.634 176.094 -0.020 0.000 1.041 30 V CA -0.438 61.805 62.300 -0.096 0.000 0.926 30 V CB 1.850 33.465 31.823 -0.346 0.000 0.992 30 V HN 0.851 nan 8.190 nan 0.000 0.457 31 S N 5.469 121.149 115.700 -0.033 0.000 2.410 31 S HA 0.505 4.975 4.470 0.000 0.000 0.304 31 S C -0.878 173.739 174.600 0.028 0.000 1.095 31 S CA -0.193 58.016 58.200 0.015 0.000 1.089 31 S CB 0.413 63.605 63.200 -0.013 0.000 0.968 31 S HN 0.816 nan 8.310 nan 0.000 0.480 32 Y N 2.822 123.099 120.300 -0.038 0.000 2.331 32 Y HA 0.317 4.867 4.550 0.000 0.000 0.338 32 Y C 0.237 176.140 175.900 0.005 0.000 0.992 32 Y CA -0.857 57.229 58.100 -0.024 0.000 1.121 32 Y CB 0.823 39.290 38.460 0.012 0.000 1.184 32 Y HN 0.501 nan 8.280 nan 0.000 0.469 33 K N 4.392 124.672 120.400 -0.199 0.000 2.412 33 K HA 0.410 4.730 4.320 0.000 0.000 0.281 33 K C -1.067 175.555 176.600 0.038 0.000 1.027 33 K CA -0.142 56.094 56.287 -0.085 0.000 0.989 33 K CB 0.660 33.075 32.500 -0.142 0.000 0.935 33 K HN 0.342 nan 8.250 nan 0.000 0.475 34 V N 2.583 122.544 119.914 0.078 0.000 2.962 34 V HA 0.258 4.378 4.120 0.000 0.000 0.313 34 V C -0.714 175.418 176.094 0.062 0.000 1.099 34 V CA -1.191 61.176 62.300 0.112 0.000 0.971 34 V CB 2.001 33.899 31.823 0.124 0.000 1.028 34 V HN 0.746 nan 8.190 nan 0.000 0.430 35 K N 1.022 121.457 120.400 0.058 0.000 2.296 35 K HA 0.582 4.902 4.320 0.000 0.000 0.257 35 K C -0.565 176.054 176.600 0.031 0.000 1.088 35 K CA -0.472 55.838 56.287 0.037 0.000 0.980 35 K CB 1.342 33.862 32.500 0.033 0.000 1.430 35 K HN 0.512 nan 8.250 nan 0.000 0.441 36 E N 2.553 122.769 120.200 0.027 0.000 2.104 36 E HA 0.160 4.510 4.350 0.000 0.000 0.278 36 E C 1.091 177.700 176.600 0.015 0.000 1.127 36 E CA 1.286 57.699 56.400 0.021 0.000 0.897 36 E CB 0.262 29.974 29.700 0.021 0.000 1.043 36 E HN 0.794 nan 8.360 nan 0.000 0.410 37 G N 5.007 113.814 108.800 0.013 0.000 4.230 37 G HA2 -0.483 3.477 3.960 0.000 0.000 0.340 37 G HA3 -0.483 3.477 3.960 0.000 0.000 0.340 37 G C 0.954 175.861 174.900 0.011 0.000 1.315 37 G CA 0.882 45.988 45.100 0.010 0.000 1.033 37 G HN 0.679 nan 8.290 nan 0.000 0.741 38 N N 1.270 119.977 118.700 0.011 0.000 2.372 38 N HA 0.049 4.789 4.740 0.000 0.000 0.242 38 N C 1.420 176.937 175.510 0.012 0.000 1.124 38 N CA 1.002 54.058 53.050 0.011 0.000 0.824 38 N CB 0.160 38.652 38.487 0.009 0.000 1.468 38 N HN 0.913 nan 8.380 nan 0.000 0.470 39 R N 0.908 121.415 120.500 0.011 0.000 3.141 39 R HA 0.437 4.778 4.340 0.000 0.000 0.244 39 R C -0.656 175.652 176.300 0.013 0.000 1.161 39 R CA 0.180 56.287 56.100 0.011 0.000 1.091 39 R CB -0.546 29.759 30.300 0.010 0.000 0.957 39 R HN -0.125 nan 8.270 nan 0.000 0.512 40 T N 0.284 114.846 114.554 0.013 0.000 3.050 40 T HA 0.315 4.665 4.350 0.000 0.000 0.310 40 T C -0.620 174.090 174.700 0.017 0.000 0.978 40 T CA -0.784 61.325 62.100 0.015 0.000 1.013 40 T CB 1.252 70.124 68.868 0.007 0.000 1.000 40 T HN 0.367 nan 8.240 nan 0.000 0.447 41 R N 1.866 122.382 120.500 0.027 0.000 2.896 41 R HA 0.455 4.795 4.340 0.000 0.000 0.258 41 R C 0.461 176.780 176.300 0.032 0.000 1.240 41 R CA -0.294 55.825 56.100 0.032 0.000 1.109 41 R CB 0.030 30.357 30.300 0.045 0.000 1.081 41 R HN 0.684 nan 8.270 nan 0.000 0.562 42 I N -2.100 118.495 120.570 0.042 0.000 2.772 42 I HA 0.176 4.346 4.170 0.000 0.000 0.326 42 I C -0.038 176.122 176.117 0.072 0.000 1.461 42 I CA -0.407 60.919 61.300 0.044 0.000 0.815 42 I CB 0.320 38.331 38.000 0.019 0.000 1.942 42 I HN 0.350 nan 8.210 nan 0.000 0.579 43 Q N 1.989 121.849 119.800 0.100 0.000 2.368 43 Q HA -0.033 4.307 4.340 0.000 0.000 0.331 43 Q C -0.777 175.312 176.000 0.148 0.000 1.086 43 Q CA 1.050 56.925 55.803 0.121 0.000 1.031 43 Q CB 0.677 29.493 28.738 0.130 0.000 1.125 43 Q HN 0.464 nan 8.270 nan 0.000 0.389 44 D N 3.318 123.802 120.400 0.140 0.000 2.229 44 D HA 0.360 5.000 4.640 0.000 0.000 0.249 44 D C -1.246 175.207 176.300 0.255 0.000 1.027 44 D CA -0.121 53.967 54.000 0.148 0.000 0.923 44 D CB 0.754 41.605 40.800 0.084 0.000 1.174 44 D HN 0.473 nan 8.370 nan 0.000 0.443 45 F N 1.427 121.405 119.950 0.046 0.000 2.771 45 F HA 0.159 4.686 4.527 0.000 0.000 0.365 45 F C -0.440 175.397 175.800 0.063 0.000 1.169 45 F CA -0.635 57.410 58.000 0.074 0.000 1.093 45 F CB 1.071 40.157 39.000 0.142 0.000 1.363 45 F HN 0.137 nan 8.300 nan 0.000 0.496 46 E N 4.076 124.117 120.200 -0.265 0.000 2.134 46 E HA 0.674 5.024 4.350 0.000 0.000 0.278 46 E C -0.280 176.114 176.600 -0.342 0.000 0.959 46 E CA -0.420 55.855 56.400 -0.208 0.000 0.783 46 E CB 1.183 30.811 29.700 -0.120 0.000 1.095 46 E HN 0.883 nan 8.360 nan 0.000 0.399 47 G N 3.033 111.708 108.800 -0.207 0.000 2.488 47 G HA2 0.325 4.285 3.960 0.000 0.000 0.301 47 G HA3 0.325 4.285 3.960 0.000 0.000 0.301 47 G C -1.455 173.430 174.900 -0.025 0.000 1.339 47 G CA -0.917 44.082 45.100 -0.170 0.000 0.803 47 G HN 0.421 nan 8.290 nan 0.000 0.482 48 I N 0.620 121.183 120.570 -0.012 0.000 2.395 48 I HA 0.337 4.507 4.170 0.000 0.000 0.289 48 I C 0.844 177.010 176.117 0.082 0.000 1.023 48 I CA -0.589 60.726 61.300 0.025 0.000 1.350 48 I CB 1.720 39.707 38.000 -0.021 0.000 1.409 48 I HN 0.245 nan 8.210 nan 0.000 0.507 49 V N 7.870 127.865 119.914 0.134 0.000 2.403 49 V HA 0.050 4.170 4.120 0.000 0.000 0.265 49 V C 1.013 177.139 176.094 0.054 0.000 1.034 49 V CA 0.352 62.766 62.300 0.191 0.000 1.036 49 V CB 0.033 32.020 31.823 0.273 0.000 1.032 49 V HN 0.671 nan 8.190 nan 0.000 0.478 50 I N 6.108 126.683 120.570 0.008 0.000 2.617 50 I HA 0.236 4.406 4.170 0.000 0.000 0.256 50 I C 1.142 177.121 176.117 -0.229 0.000 1.167 50 I CA 0.855 62.078 61.300 -0.129 0.000 1.469 50 I CB -0.266 37.647 38.000 -0.145 0.000 1.098 50 I HN 0.757 nan 8.210 nan 0.000 0.436 51 R N 0.620 121.038 120.500 -0.137 0.000 2.647 51 R HA 0.254 4.594 4.340 0.000 0.000 0.260 51 R C -2.071 174.214 176.300 -0.024 0.000 1.154 51 R CA -0.425 55.580 56.100 -0.159 0.000 1.029 51 R CB 0.466 30.578 30.300 -0.314 0.000 1.262 51 R HN -0.002 nan 8.270 nan 0.000 0.437 52 I N 4.580 125.130 120.570 -0.034 0.000 2.354 52 I HA 0.399 4.569 4.170 0.000 0.000 0.292 52 I C 0.504 176.621 176.117 -0.000 0.000 0.989 52 I CA -0.765 60.533 61.300 -0.004 0.000 1.188 52 I CB 1.649 39.572 38.000 -0.128 0.000 1.342 52 I HN 0.414 nan 8.210 nan 0.000 0.457 53 R N 7.663 128.185 120.500 0.036 0.000 2.423 53 R HA 0.380 4.720 4.340 0.000 0.000 0.293 53 R C -0.626 175.692 176.300 0.029 0.000 1.196 53 R CA -0.643 55.477 56.100 0.033 0.000 1.262 53 R CB 0.476 30.801 30.300 0.042 0.000 1.116 53 R HN 0.631 nan 8.270 nan 0.000 0.566 54 R N 2.389 122.900 120.500 0.017 0.000 2.491 54 R HA 0.065 4.405 4.340 0.000 0.000 0.283 54 R C -0.020 176.300 176.300 0.034 0.000 1.072 54 R CA -0.134 55.978 56.100 0.020 0.000 1.048 54 R CB 0.549 30.853 30.300 0.007 0.000 0.983 54 R HN 0.500 nan 8.270 nan 0.000 0.450 55 N N 0.974 119.703 118.700 0.048 0.000 2.609 55 N HA 0.083 4.823 4.740 0.000 0.000 0.251 55 N C 0.084 175.651 175.510 0.095 0.000 1.526 55 N CA 0.721 53.807 53.050 0.060 0.000 0.931 55 N CB 0.361 38.878 38.487 0.050 0.000 1.460 55 N HN 0.862 nan 8.380 nan 0.000 0.526 56 G N 1.235 110.100 108.800 0.108 0.000 2.611 56 G HA2 -0.356 3.604 3.960 0.000 0.000 0.301 56 G HA3 -0.356 3.604 3.960 0.000 0.000 0.301 56 G C 0.325 175.371 174.900 0.243 0.000 1.233 56 G CA 0.210 45.405 45.100 0.159 0.000 0.993 56 G HN 0.514 nan 8.290 nan 0.000 0.553 57 F N 3.230 123.255 119.950 0.124 0.000 2.640 57 F HA 0.175 4.702 4.527 0.000 0.000 0.329 57 F C 2.039 177.960 175.800 0.201 0.000 1.224 57 F CA 1.767 59.865 58.000 0.164 0.000 1.373 57 F CB 0.146 39.157 39.000 0.018 0.000 1.129 57 F HN 1.292 nan 8.300 nan 0.000 0.610 58 N N 0.294 118.401 118.700 -0.988 0.000 2.644 58 N HA -0.319 4.421 4.740 0.000 0.000 0.248 58 N C -0.109 175.311 175.510 -0.150 0.000 1.150 58 N CA 0.495 53.206 53.050 -0.566 0.000 0.727 58 N CB -2.187 36.093 38.487 -0.344 0.000 1.091 58 N HN 0.739 nan 8.380 nan 0.000 0.556 59 T N 0.756 115.279 114.554 -0.052 0.000 2.916 59 T HA 0.268 4.618 4.350 0.000 0.000 0.303 59 T C 0.652 175.375 174.700 0.038 0.000 1.025 59 T CA 0.778 62.886 62.100 0.013 0.000 1.142 59 T CB 0.929 69.822 68.868 0.041 0.000 0.947 59 T HN 0.421 nan 8.240 nan 0.000 0.544 60 T N 2.473 117.071 114.554 0.074 0.000 2.940 60 T HA 0.805 5.155 4.350 0.000 0.000 0.288 60 T C -0.616 174.238 174.700 0.257 0.000 1.045 60 T CA -0.995 61.184 62.100 0.131 0.000 1.018 60 T CB 1.348 70.225 68.868 0.016 0.000 1.151 60 T HN 0.743 nan 8.240 nan 0.000 0.529 61 F N -1.366 118.631 119.950 0.077 0.000 2.631 61 F HA 0.773 5.300 4.527 0.000 0.000 0.308 61 F C -0.747 175.128 175.800 0.124 0.000 1.097 61 F CA -0.991 57.068 58.000 0.097 0.000 0.952 61 F CB 1.768 40.872 39.000 0.174 0.000 1.307 61 F HN 0.864 nan 8.300 nan 0.000 0.450 62 T N 0.958 115.556 114.554 0.073 0.000 2.848 62 T HA 0.763 5.113 4.350 0.000 0.000 0.285 62 T C -1.383 173.378 174.700 0.102 0.000 0.995 62 T CA -0.586 61.474 62.100 -0.067 0.000 0.970 62 T CB 1.386 70.205 68.868 -0.082 0.000 0.976 62 T HN 0.779 nan 8.240 nan 0.000 0.441 63 V N 3.511 123.511 119.914 0.143 0.000 2.667 63 V HA 0.760 4.880 4.120 0.000 0.000 0.308 63 V C 0.140 176.382 176.094 0.247 0.000 1.048 63 V CA -1.186 61.288 62.300 0.291 0.000 0.928 63 V CB 1.757 33.905 31.823 0.542 0.000 1.004 63 V HN 1.082 nan 8.190 nan 0.000 0.444 64 R N 3.078 123.659 120.500 0.134 0.000 2.575 64 R HA 0.714 5.054 4.340 0.000 0.000 0.293 64 R C -0.813 175.471 176.300 -0.026 0.000 0.983 64 R CA -0.595 55.551 56.100 0.076 0.000 0.887 64 R CB 1.760 32.072 30.300 0.019 0.000 1.184 64 R HN 0.978 nan 8.270 nan 0.000 0.445 65 K N 0.915 121.289 120.400 -0.044 0.000 2.367 65 K HA 0.525 4.845 4.320 0.000 0.000 0.272 65 K C -1.562 175.014 176.600 -0.039 0.000 1.046 65 K CA -0.947 55.266 56.287 -0.125 0.000 0.895 65 K CB 1.889 34.181 32.500 -0.346 0.000 1.512 65 K HN 0.231 nan 8.250 nan 0.000 0.433 66 V N 1.398 121.285 119.914 -0.044 0.000 2.467 66 V HA 0.211 4.331 4.120 0.000 0.000 0.260 66 V C -0.466 175.642 176.094 0.022 0.000 0.963 66 V CA -0.797 61.504 62.300 0.001 0.000 0.856 66 V CB 0.602 32.417 31.823 -0.013 0.000 1.087 66 V HN 0.771 nan 8.190 nan 0.000 0.467 67 S N 3.698 119.452 115.700 0.091 0.000 2.465 67 S HA 0.416 4.886 4.470 0.000 0.000 0.280 67 S C 0.077 174.869 174.600 0.320 0.000 1.232 67 S CA 0.206 58.531 58.200 0.209 0.000 1.066 67 S CB -0.484 62.895 63.200 0.299 0.000 0.929 67 S HN 0.725 nan 8.310 nan 0.000 0.494 68 Y N 2.706 123.008 120.300 0.003 0.000 3.057 68 Y HA -0.273 4.277 4.550 0.000 0.000 0.192 68 Y C 1.569 177.472 175.900 0.004 0.000 1.448 68 Y CA 0.847 58.950 58.100 0.004 0.000 1.065 68 Y CB -1.750 36.715 38.460 0.009 0.000 1.369 68 Y HN 1.256 nan 8.280 nan 0.000 0.460 69 G N -1.802 107.044 108.800 0.078 0.000 2.377 69 G HA2 -0.361 3.599 3.960 0.000 0.000 0.250 69 G HA3 -0.361 3.599 3.960 0.000 0.000 0.250 69 G C 0.162 175.094 174.900 0.054 0.000 1.039 69 G CA 0.131 45.263 45.100 0.053 0.000 0.625 69 G HN 0.681 nan 8.290 nan 0.000 0.526 70 V N 1.917 121.878 119.914 0.077 0.000 2.509 70 V HA 0.652 4.772 4.120 0.000 0.000 0.284 70 V C 1.190 177.319 176.094 0.058 0.000 1.047 70 V CA 0.079 62.414 62.300 0.059 0.000 0.952 70 V CB 1.431 33.288 31.823 0.058 0.000 0.988 70 V HN 0.796 nan 8.190 nan 0.000 0.469 71 G N 3.942 112.767 108.800 0.042 0.000 2.390 71 G HA2 0.514 4.474 3.960 0.000 0.000 0.270 71 G HA3 0.514 4.474 3.960 0.000 0.000 0.270 71 G C -0.851 174.085 174.900 0.060 0.000 1.211 71 G CA -0.155 44.970 45.100 0.041 0.000 0.842 71 G HN 0.592 nan 8.290 nan 0.000 0.519 72 V N 2.194 122.163 119.914 0.093 0.000 2.709 72 V HA 0.484 4.604 4.120 0.000 0.000 0.308 72 V C -0.427 175.782 176.094 0.192 0.000 1.062 72 V CA -0.854 61.528 62.300 0.136 0.000 0.901 72 V CB 2.051 34.003 31.823 0.215 0.000 1.003 72 V HN 0.851 nan 8.190 nan 0.000 0.425 73 E N 3.110 123.371 120.200 0.101 0.000 2.234 73 E HA 0.663 5.013 4.350 0.000 0.000 0.266 73 E C -0.959 175.576 176.600 -0.109 0.000 0.877 73 E CA -0.833 55.607 56.400 0.067 0.000 0.758 73 E CB 3.069 32.780 29.700 0.018 0.000 1.170 73 E HN 0.496 nan 8.360 nan 0.000 0.415 74 R N 1.867 122.236 120.500 -0.218 0.000 2.854 74 R HA 0.630 4.970 4.340 0.000 0.000 0.271 74 R C -1.064 174.758 176.300 -0.796 0.000 0.996 74 R CA -0.925 54.783 56.100 -0.652 0.000 0.961 74 R CB 1.373 31.004 30.300 -1.115 0.000 1.182 74 R HN 0.359 nan 8.270 nan 0.000 0.479 75 I N 1.569 121.514 120.570 -1.041 0.000 2.647 75 I HA 0.426 4.596 4.170 0.000 0.000 0.295 75 I C -1.173 174.249 176.117 -1.159 0.000 1.078 75 I CA -0.243 60.510 61.300 -0.911 0.000 1.048 75 I CB 1.705 39.434 38.000 -0.452 0.000 1.239 75 I HN 0.390 nan 8.210 nan 0.000 0.421 76 F N 4.964 124.605 119.950 -0.514 0.000 2.556 76 F HA 0.561 5.088 4.527 0.000 0.000 0.314 76 F C -2.397 173.303 175.800 -0.167 0.000 1.106 76 F CA -2.383 55.414 58.000 -0.338 0.000 0.911 76 F CB 1.654 40.424 39.000 -0.383 0.000 1.190 76 F HN 0.188 nan 8.300 nan 0.000 0.448 77 P HA 0.012 nan 4.420 nan 0.000 0.265 77 P C 0.930 178.336 177.300 0.177 0.000 1.222 77 P CA -0.049 63.112 63.100 0.101 0.000 0.767 77 P CB 0.677 32.416 31.700 0.065 0.000 0.801 78 L N 3.550 124.867 121.223 0.156 0.000 2.450 78 L HA -0.173 4.167 4.340 0.000 0.000 0.225 78 L C 0.163 176.891 176.870 -0.237 0.000 1.145 78 L CA 2.064 56.952 54.840 0.080 0.000 0.801 78 L CB -0.685 41.313 42.059 -0.102 0.000 0.924 78 L HN 0.545 nan 8.230 nan 0.000 0.447 79 H N -1.889 117.236 119.070 0.091 0.000 2.575 79 H HA 0.167 4.723 4.556 0.000 0.000 0.256 79 H C 0.527 175.953 175.328 0.164 0.000 1.162 79 H CA -0.227 55.904 56.048 0.139 0.000 0.969 79 H CB 0.516 30.410 29.762 0.220 0.000 1.796 79 H HN 0.064 nan 8.280 nan 0.000 0.607 80 S N 2.205 118.026 115.700 0.202 0.000 2.516 80 S HA 0.049 4.519 4.470 0.000 0.000 0.282 80 S C -1.981 172.687 174.600 0.113 0.000 1.286 80 S CA -1.110 57.191 58.200 0.168 0.000 1.066 80 S CB 0.464 63.772 63.200 0.180 0.000 0.884 80 S HN 0.180 nan 8.310 nan 0.000 0.491 81 P HA 0.208 nan 4.420 nan 0.000 0.261 81 P C -0.228 177.044 177.300 -0.046 0.000 1.650 81 P CA 0.452 63.585 63.100 0.055 0.000 0.846 81 P CB -0.208 31.547 31.700 0.092 0.000 1.758 82 L N -1.308 119.830 121.223 -0.143 0.000 3.759 82 L HA 0.274 4.614 4.340 0.000 0.000 0.355 82 L C 0.051 176.598 176.870 -0.537 0.000 1.271 82 L CA 0.052 54.658 54.840 -0.390 0.000 1.142 82 L CB 0.610 42.311 42.059 -0.596 0.000 1.474 82 L HN -0.071 nan 8.230 nan 0.000 0.624 83 I N -0.201 120.220 120.570 -0.249 0.000 2.361 83 I HA 0.156 4.326 4.170 0.000 0.000 0.282 83 I C 1.119 177.167 176.117 -0.114 0.000 1.075 83 I CA -0.090 61.107 61.300 -0.173 0.000 1.205 83 I CB 1.306 39.266 38.000 -0.068 0.000 1.406 83 I HN 0.205 nan 8.210 nan 0.000 0.481 84 Q N 5.797 125.527 119.800 -0.117 0.000 1.975 84 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 84 Q C 0.196 176.159 176.000 -0.061 0.000 0.990 84 Q CA 1.773 57.531 55.803 -0.075 0.000 0.845 84 Q CB 0.417 29.118 28.738 -0.062 0.000 0.913 84 Q HN 0.629 nan 8.270 nan 0.000 0.420 85 K N -0.645 119.715 120.400 -0.067 0.000 2.349 85 K HA 0.606 4.926 4.320 0.000 0.000 0.243 85 K C -0.993 175.545 176.600 -0.103 0.000 1.058 85 K CA -0.797 55.447 56.287 -0.072 0.000 0.871 85 K CB 2.115 34.581 32.500 -0.058 0.000 1.337 85 K HN 0.234 nan 8.250 nan 0.000 0.469 86 I N 1.452 121.944 120.570 -0.130 0.000 2.606 86 I HA 0.199 4.369 4.170 0.000 0.000 0.275 86 I C -2.006 173.994 176.117 -0.195 0.000 1.220 86 I CA -0.560 60.627 61.300 -0.190 0.000 1.098 86 I CB 1.122 38.945 38.000 -0.295 0.000 1.321 86 I HN 0.542 nan 8.210 nan 0.000 0.468 87 D N 7.661 127.980 120.400 -0.135 0.000 2.198 87 D HA 0.374 5.014 4.640 0.000 0.000 0.245 87 D C 0.213 176.450 176.300 -0.105 0.000 1.079 87 D CA -0.058 53.879 54.000 -0.105 0.000 0.854 87 D CB 2.076 42.837 40.800 -0.064 0.000 1.148 87 D HN 0.576 nan 8.370 nan 0.000 0.456 88 I N 0.523 121.037 120.570 -0.093 0.000 2.575 88 I HA 0.191 4.361 4.170 0.000 0.000 0.285 88 I C 0.634 176.733 176.117 -0.029 0.000 1.085 88 I CA -0.133 61.135 61.300 -0.054 0.000 1.403 88 I CB 1.108 39.096 38.000 -0.020 0.000 1.409 88 I HN 0.245 nan 8.210 nan 0.000 0.557 89 V N 1.836 121.741 119.914 -0.015 0.000 3.398 89 V HA 0.536 4.656 4.120 0.000 0.000 0.298 89 V C -0.061 176.029 176.094 -0.007 0.000 1.496 89 V CA 0.602 62.893 62.300 -0.015 0.000 1.044 89 V CB -0.871 30.940 31.823 -0.020 0.000 0.880 89 V HN 1.075 nan 8.190 nan 0.000 0.443 90 Q N 0.779 120.581 119.800 0.003 0.000 2.920 90 Q HA 0.429 4.769 4.340 0.000 0.000 0.255 90 Q C -1.847 174.164 176.000 0.018 0.000 0.976 90 Q CA -0.347 55.460 55.803 0.007 0.000 0.862 90 Q CB 0.991 29.730 28.738 0.001 0.000 1.952 90 Q HN 0.529 nan 8.270 nan 0.000 0.489 91 R N 1.020 121.530 120.500 0.017 0.000 2.686 91 R HA 0.932 5.272 4.340 0.000 0.000 0.283 91 R C -0.590 175.720 176.300 0.018 0.000 0.978 91 R CA -0.746 55.367 56.100 0.022 0.000 0.897 91 R CB 2.369 32.683 30.300 0.023 0.000 1.192 91 R HN 0.750 nan 8.270 nan 0.000 0.457 92 G N 0.998 109.810 108.800 0.020 0.000 2.660 92 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 92 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 92 G C -1.375 173.539 174.900 0.023 0.000 1.369 92 G CA -0.858 44.254 45.100 0.020 0.000 0.912 92 G HN 0.326 nan 8.290 nan 0.000 0.479 93 R N 0.636 121.151 120.500 0.026 0.000 2.404 93 R HA 0.471 4.811 4.340 0.000 0.000 0.315 93 R C 1.107 177.431 176.300 0.041 0.000 1.032 93 R CA 0.910 57.026 56.100 0.027 0.000 0.992 93 R CB 0.568 30.883 30.300 0.026 0.000 0.959 93 R HN 0.564 nan 8.270 nan 0.000 0.428 94 A N 4.177 127.018 122.820 0.036 0.000 1.844 94 A HA 0.072 4.392 4.320 0.000 0.000 0.212 94 A C 1.214 178.834 177.584 0.060 0.000 1.221 94 A CA 1.030 53.098 52.037 0.051 0.000 0.607 94 A CB -0.178 18.840 19.000 0.029 0.000 0.878 94 A HN 0.808 nan 8.150 nan 0.000 0.451 95 R N -2.023 118.496 120.500 0.032 0.000 3.977 95 R HA -0.174 4.166 4.340 0.000 0.000 0.428 95 R C 0.261 176.570 176.300 0.016 0.000 1.079 95 R CA 1.939 58.050 56.100 0.017 0.000 1.269 95 R CB -1.609 28.697 30.300 0.011 0.000 1.856 95 R HN 0.790 nan 8.270 nan 0.000 0.551 96 R N -2.705 117.818 120.500 0.038 0.000 2.733 96 R HA 0.677 5.017 4.340 0.000 0.000 0.272 96 R C -0.160 176.167 176.300 0.044 0.000 1.029 96 R CA -0.033 56.093 56.100 0.044 0.000 0.888 96 R CB 0.574 30.916 30.300 0.071 0.000 1.251 96 R HN 0.018 nan 8.270 nan 0.000 0.464 97 A N 1.521 124.363 122.820 0.038 0.000 2.179 97 A HA 0.331 4.651 4.320 0.000 0.000 0.224 97 A C -0.299 177.284 177.584 -0.003 0.000 1.759 97 A CA 0.427 52.473 52.037 0.014 0.000 0.688 97 A CB -0.379 18.629 19.000 0.014 0.000 1.342 97 A HN 0.451 nan 8.150 nan 0.000 0.543 98 K N 0.727 121.134 120.400 0.012 0.000 2.379 98 K HA 0.388 4.708 4.320 0.000 0.000 0.284 98 K C -0.999 175.588 176.600 -0.022 0.000 1.044 98 K CA 0.174 56.416 56.287 -0.074 0.000 0.974 98 K CB 0.563 33.118 32.500 0.092 0.000 0.962 98 K HN 0.398 nan 8.250 nan 0.000 0.474 99 L N 1.457 122.575 121.223 -0.175 0.000 2.839 99 L HA 0.341 4.681 4.340 0.000 0.000 0.259 99 L C -0.535 176.253 176.870 -0.136 0.000 1.369 99 L CA -0.354 54.513 54.840 0.045 0.000 0.845 99 L CB -0.390 41.726 42.059 0.096 0.000 1.181 99 L HN 0.485 nan 8.230 nan 0.000 0.529 100 Y N -0.343 119.988 120.300 0.051 0.000 2.574 100 Y HA -0.092 4.458 4.550 0.000 0.000 0.294 100 Y C 2.070 177.955 175.900 -0.025 0.000 1.142 100 Y CA 0.901 58.996 58.100 -0.008 0.000 1.314 100 Y CB -0.933 37.545 38.460 0.029 0.000 0.991 100 Y HN 0.596 nan 8.280 nan 0.000 0.555 101 F N 0.547 120.592 119.950 0.158 0.000 2.333 101 F HA -0.146 4.381 4.527 0.000 0.000 0.300 101 F C 1.882 177.719 175.800 0.062 0.000 1.083 101 F CA 0.560 58.617 58.000 0.095 0.000 1.395 101 F CB -1.151 37.890 39.000 0.069 0.000 1.056 101 F HN 0.117 nan 8.300 nan 0.000 0.529 102 I N 0.245 120.295 120.570 -0.867 0.000 2.567 102 I HA -0.120 4.050 4.170 0.000 0.000 0.257 102 I C 2.302 178.292 176.117 -0.211 0.000 1.184 102 I CA 1.020 61.943 61.300 -0.628 0.000 1.451 102 I CB -0.692 36.951 38.000 -0.595 0.000 1.089 102 I HN 0.039 nan 8.210 nan 0.000 0.441 103 R N 1.259 121.691 120.500 -0.114 0.000 2.113 103 R HA -0.133 4.207 4.340 0.000 0.000 0.231 103 R C 1.700 177.999 176.300 -0.001 0.000 1.129 103 R CA 1.955 58.040 56.100 -0.025 0.000 0.915 103 R CB -0.807 29.510 30.300 0.028 0.000 0.837 103 R HN 0.445 nan 8.270 nan 0.000 0.430 104 N N 0.509 119.229 118.700 0.034 0.000 2.567 104 N HA -0.020 4.720 4.740 0.000 0.000 0.195 104 N C -0.293 175.247 175.510 0.049 0.000 1.242 104 N CA 0.671 53.749 53.050 0.047 0.000 0.884 104 N CB 0.319 38.845 38.487 0.064 0.000 1.007 104 N HN 0.178 nan 8.380 nan 0.000 0.450 105 L N 0.449 121.695 121.223 0.038 0.000 2.434 105 L HA 0.037 4.377 4.340 0.000 0.000 0.255 105 L C -0.913 175.967 176.870 0.016 0.000 1.248 105 L CA -0.176 54.687 54.840 0.037 0.000 0.870 105 L CB 0.486 42.583 42.059 0.064 0.000 1.029 105 L HN -0.107 nan 8.230 nan 0.000 0.514 106 S N 1.363 117.060 115.700 -0.004 0.000 2.462 106 S HA 0.925 5.395 4.470 0.000 0.000 0.294 106 S C -0.590 174.005 174.600 -0.009 0.000 1.144 106 S CA 0.040 58.228 58.200 -0.020 0.000 1.088 106 S CB 1.794 64.972 63.200 -0.036 0.000 1.009 106 S HN 0.676 nan 8.310 nan 0.000 0.484 107 D N 2.467 122.862 120.400 -0.008 0.000 3.883 107 D HA -0.066 4.574 4.640 0.000 0.000 0.364 107 D C 0.641 176.940 176.300 -0.001 0.000 1.601 107 D CA -0.800 53.197 54.000 -0.005 0.000 0.882 107 D CB -0.295 40.506 40.800 0.001 0.000 1.441 107 D HN 0.520 nan 8.370 nan 0.000 0.540 108 R N 0.388 120.889 120.500 0.002 0.000 2.226 108 R HA -0.156 4.184 4.340 0.000 0.000 0.246 108 R C 1.545 177.853 176.300 0.014 0.000 1.161 108 R CA 1.860 57.963 56.100 0.005 0.000 0.997 108 R CB -0.038 30.265 30.300 0.005 0.000 0.870 108 R HN 0.290 nan 8.270 nan 0.000 0.465 109 E N 0.299 120.511 120.200 0.020 0.000 2.112 109 E HA -0.147 4.203 4.350 0.000 0.000 0.190 109 E C 1.808 178.434 176.600 0.044 0.000 0.979 109 E CA 0.626 57.048 56.400 0.036 0.000 0.814 109 E CB -0.163 29.565 29.700 0.046 0.000 0.762 109 E HN 0.272 nan 8.360 nan 0.000 0.460 110 I N 1.817 122.401 120.570 0.023 0.000 2.454 110 I HA -0.223 3.947 4.170 0.000 0.000 0.254 110 I C 2.014 178.139 176.117 0.012 0.000 1.156 110 I CA 0.999 62.303 61.300 0.007 0.000 1.433 110 I CB -0.091 37.890 38.000 -0.032 0.000 1.082 110 I HN -0.033 nan 8.210 nan 0.000 0.432 111 R N 1.332 121.839 120.500 0.012 0.000 2.065 111 R HA -0.068 4.272 4.340 0.000 0.000 0.224 111 R C 1.203 177.518 176.300 0.025 0.000 1.161 111 R CA 1.021 57.127 56.100 0.011 0.000 0.923 111 R CB -1.335 28.968 30.300 0.006 0.000 0.822 111 R HN 0.343 nan 8.270 nan 0.000 0.437 112 R N 1.996 122.512 120.500 0.027 0.000 4.510 112 R HA 0.098 4.438 4.340 0.000 0.000 0.170 112 R C 0.424 176.754 176.300 0.050 0.000 1.906 112 R CA 0.542 56.661 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 0.085 nan 8.270 nan 0.000 0.823 113 K N 0.080 120.519 120.400 0.065 0.000 2.398 113 K HA 0.293 4.613 4.320 0.000 0.000 0.176 113 K C -0.863 175.804 176.600 0.113 0.000 1.870 113 K CA 0.094 56.445 56.287 0.107 0.000 1.038 113 K CB 0.844 33.449 32.500 0.176 0.000 1.717 113 K HN 0.354 nan 8.250 nan 0.000 0.546 114 L N 3.174 124.440 121.223 0.071 0.000 2.475 114 L HA 0.414 4.754 4.340 0.000 0.000 0.253 114 L C 0.929 177.819 176.870 0.032 0.000 1.483 114 L CA -0.768 54.105 54.840 0.054 0.000 0.869 114 L CB 1.013 43.096 42.059 0.041 0.000 1.086 114 L HN -0.047 nan 8.230 nan 0.000 0.514 115 R N 1.788 122.306 120.500 0.030 0.000 2.127 115 R HA 0.291 4.631 4.340 0.000 0.000 0.219 115 R C 0.486 176.795 176.300 0.015 0.000 1.133 115 R CA 0.970 57.082 56.100 0.020 0.000 0.890 115 R CB -0.376 29.935 30.300 0.018 0.000 0.804 115 R HN 0.383 nan 8.270 nan 0.000 0.443 116 A N 0.645 123.474 122.820 0.014 0.000 2.547 116 A HA 0.152 4.472 4.320 0.000 0.000 0.300 116 A C -1.457 176.134 177.584 0.011 0.000 1.061 116 A CA -0.616 51.428 52.037 0.012 0.000 0.808 116 A CB 1.239 20.244 19.000 0.008 0.000 1.304 116 A HN 0.326 nan 8.150 nan 0.000 0.393 117 D N 2.097 122.504 120.400 0.012 0.000 2.934 117 D HA 0.090 4.730 4.640 0.000 0.000 0.237 117 D C 1.426 177.731 176.300 0.008 0.000 1.158 117 D CA -0.080 53.926 54.000 0.011 0.000 0.971 117 D CB -0.061 40.745 40.800 0.012 0.000 1.123 117 D HN 0.577 nan 8.370 nan 0.000 0.467 118 R N 0.365 120.870 120.500 0.007 0.000 2.276 118 R HA -0.204 4.136 4.340 0.000 0.000 0.243 118 R C 1.993 178.296 176.300 0.005 0.000 1.161 118 R CA 1.020 57.123 56.100 0.006 0.000 1.007 118 R CB 0.154 30.456 30.300 0.005 0.000 0.867 118 R HN 0.263 nan 8.270 nan 0.000 0.472 119 K N 1.073 121.476 120.400 0.005 0.000 1.967 119 K HA -0.151 4.169 4.320 0.000 0.000 0.212 119 K C 2.036 178.639 176.600 0.005 0.000 1.044 119 K CA 1.280 57.570 56.287 0.005 0.000 0.942 119 K CB -0.006 32.497 32.500 0.005 0.000 0.726 119 K HN 0.035 nan 8.250 nan 0.000 0.440 120 R N 0.472 120.975 120.500 0.006 0.000 2.091 120 R HA -0.103 4.237 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 1.767 57.871 56.100 0.007 0.000 0.959 120 R CB -0.474 29.832 30.300 0.009 0.000 0.856 120 R HN 0.344 nan 8.270 nan 0.000 0.437 121 I N 1.130 121.705 120.570 0.008 0.000 2.194 121 I HA -0.326 3.844 4.170 0.000 0.000 0.246 121 I C 1.548 177.667 176.117 0.005 0.000 1.093 121 I CA 1.367 62.671 61.300 0.006 0.000 1.355 121 I CB -0.376 37.628 38.000 0.005 0.000 1.046 121 I HN 0.143 nan 8.210 nan 0.000 0.413 122 D N 0.797 121.199 120.400 0.004 0.000 2.178 122 D HA -0.124 4.516 4.640 0.000 0.000 0.202 122 D C 2.148 178.450 176.300 0.003 0.000 0.974 122 D CA 1.007 55.009 54.000 0.003 0.000 0.841 122 D CB -0.140 40.662 40.800 0.003 0.000 0.953 122 D HN 0.354 nan 8.370 nan 0.000 0.478 123 K N 0.490 120.893 120.400 0.004 0.000 2.097 123 K HA -0.109 4.211 4.320 0.000 0.000 0.205 123 K C 1.472 178.075 176.600 0.005 0.000 1.050 123 K CA 0.947 57.237 56.287 0.004 0.000 0.938 123 K CB 0.031 32.534 32.500 0.005 0.000 0.718 123 K HN 0.087 nan 8.250 nan 0.000 0.442 124 D N 0.273 120.677 120.400 0.005 0.000 2.127 124 D HA -0.148 4.492 4.640 0.000 0.000 0.206 124 D C 2.015 178.316 176.300 0.002 0.000 0.989 124 D CA 1.279 55.282 54.000 0.004 0.000 0.877 124 D CB 0.049 40.852 40.800 0.005 0.000 1.042 124 D HN -0.015 nan 8.370 nan 0.000 0.455 125 R N 0.797 121.298 120.500 0.001 0.000 2.094 125 R HA -0.132 4.208 4.340 0.000 0.000 0.239 125 R C 2.132 178.433 176.300 0.000 0.000 1.137 125 R CA 1.390 57.490 56.100 0.000 0.000 0.943 125 R CB -1.337 28.963 30.300 -0.000 0.000 0.850 125 R HN 0.253 nan 8.270 nan 0.000 0.433 126 A N 1.589 124.410 122.820 0.001 0.000 1.827 126 A HA -0.086 4.234 4.320 0.000 0.000 0.215 126 A C 2.374 179.959 177.584 0.001 0.000 1.212 126 A CA 2.254 54.291 52.037 0.001 0.000 0.624 126 A CB -1.148 17.853 19.000 0.002 0.000 0.853 126 A HN 0.393 nan 8.150 nan 0.000 0.450 127 A N -1.057 121.764 122.820 0.002 0.000 2.225 127 A HA -0.091 4.229 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 -0.526 18.476 19.000 0.003 0.000 0.780 127 A HN 0.736 nan 8.150 nan 0.000 0.473 128 E N -0.213 119.988 120.200 0.001 0.000 2.005 128 E HA -0.110 4.240 4.350 0.000 0.000 0.191 128 E C 2.219 178.818 176.600 -0.001 0.000 0.987 128 E CA 0.756 57.156 56.400 -0.000 0.000 0.814 128 E CB -0.074 29.625 29.700 -0.001 0.000 0.772 128 E HN 0.567 nan 8.360 nan 0.000 0.453 129 R N 0.229 120.728 120.500 -0.001 0.000 2.148 129 R HA -0.019 4.321 4.340 0.000 0.000 0.227 129 R C 2.242 178.542 176.300 -0.001 0.000 1.103 129 R CA 0.679 56.778 56.100 -0.001 0.000 0.983 129 R CB -0.177 30.122 30.300 -0.001 0.000 0.874 129 R HN 0.137 nan 8.270 nan 0.000 0.451 130 A N 1.878 124.698 122.820 -0.000 0.000 1.845 130 A HA -0.122 4.198 4.320 0.000 0.000 0.215 130 A C 2.414 179.999 177.584 0.000 0.000 1.195 130 A CA 1.745 53.782 52.037 0.000 0.000 0.616 130 A CB -0.780 18.221 19.000 0.001 0.000 0.832 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 A N -0.681 122.140 122.820 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 1.816 53.853 52.037 0.001 0.000 0.671 131 A CB -0.393 18.608 19.000 0.002 0.000 0.794 131 A HN 0.595 nan 8.150 nan 0.000 0.459 132 K N -0.528 119.871 120.400 -0.000 0.000 2.116 132 K HA -0.049 4.271 4.320 0.000 0.000 0.203 132 K C 1.831 178.431 176.600 -0.001 0.000 1.052 132 K CA 0.940 57.226 56.287 -0.001 0.000 0.952 132 K CB -0.047 32.452 32.500 -0.002 0.000 0.729 132 K HN 0.329 nan 8.250 nan 0.000 0.446 133 E N 1.176 121.376 120.200 -0.001 0.000 2.118 133 E HA -0.183 4.167 4.350 0.000 0.000 0.195 133 E C 1.253 177.853 176.600 -0.000 0.000 0.992 133 E CA 1.128 57.528 56.400 -0.001 0.000 0.804 133 E CB 0.071 29.771 29.700 -0.000 0.000 0.741 133 E HN 0.311 nan 8.360 nan 0.000 0.458 134 E N -0.005 120.195 120.200 -0.000 0.000 2.445 134 E HA 0.015 4.365 4.350 0.000 0.000 0.189 134 E C 1.307 177.907 176.600 0.000 0.000 1.069 134 E CA 0.096 56.496 56.400 0.000 0.000 0.871 134 E CB 0.591 30.292 29.700 0.001 0.000 0.991 134 E HN 0.096 nan 8.360 nan 0.000 0.481 135 V N -0.402 119.511 119.914 -0.000 0.000 3.408 135 V HA -0.032 4.088 4.120 0.000 0.000 0.263 135 V C 1.836 177.929 176.094 -0.001 0.000 1.503 135 V CA 0.136 62.436 62.300 -0.001 0.000 1.046 135 V CB 0.306 32.128 31.823 -0.001 0.000 0.851 135 V HN 0.053 nan 8.190 nan 0.000 0.435 136 Q N 0.676 120.475 119.800 -0.001 0.000 2.020 136 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 136 Q C 0.742 176.741 176.000 -0.001 0.000 0.974 136 Q CA 1.167 56.969 55.803 -0.001 0.000 0.829 136 Q CB 0.131 28.868 28.738 -0.002 0.000 0.894 136 Q HN 0.366 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