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 2qnh_1_i 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 1.420 122.649 121.223 0.009 0.000 2.693 2 L HA 0.258 4.598 4.340 0.000 0.000 0.235 2 L C 1.473 178.351 176.870 0.014 0.000 1.127 2 L CA 1.369 56.216 54.840 0.012 0.000 0.914 2 L CB -0.132 41.934 42.059 0.012 0.000 1.193 2 L HN 0.830 nan 8.230 nan 0.000 0.502 3 T N -1.578 112.983 114.554 0.011 0.000 3.107 3 T HA 0.023 4.373 4.350 0.000 0.000 0.249 3 T C 0.225 174.935 174.700 0.016 0.000 1.096 3 T CA 0.089 62.197 62.100 0.013 0.000 1.012 3 T CB -0.217 68.656 68.868 0.009 0.000 0.977 3 T HN 0.206 nan 8.240 nan 0.000 0.527 4 D N 1.825 122.233 120.400 0.013 0.000 3.058 4 D HA 0.235 4.876 4.640 0.000 0.000 0.272 4 D C -1.729 174.578 176.300 0.012 0.000 1.350 4 D CA -1.405 52.601 54.000 0.010 0.000 0.863 4 D CB 1.011 41.814 40.800 0.004 0.000 1.064 4 D HN 0.268 nan 8.370 nan 0.000 0.488 5 P HA -0.175 nan 4.420 nan 0.000 0.215 5 P C 1.239 178.546 177.300 0.011 0.000 1.153 5 P CA 0.682 63.795 63.100 0.022 0.000 0.853 5 P CB 0.338 32.060 31.700 0.036 0.000 0.788 6 I N 0.438 121.014 120.570 0.009 0.000 2.130 6 I HA -0.383 3.787 4.170 0.000 0.000 0.241 6 I C 2.418 178.526 176.117 -0.015 0.000 1.023 6 I CA 2.408 63.704 61.300 -0.006 0.000 1.293 6 I CB -1.642 36.352 38.000 -0.009 0.000 1.001 6 I HN -0.075 nan 8.210 nan 0.000 0.407 7 A N 0.871 123.684 122.820 -0.013 0.000 1.884 7 A HA -0.362 3.958 4.320 0.000 0.000 0.219 7 A C 1.958 179.533 177.584 -0.016 0.000 1.197 7 A CA 2.873 54.900 52.037 -0.017 0.000 0.637 7 A CB -1.443 17.551 19.000 -0.010 0.000 0.827 7 A HN 0.700 nan 8.150 nan 0.000 0.450 8 D N -1.077 119.319 120.400 -0.007 0.000 2.149 8 D HA -0.144 4.496 4.640 0.000 0.000 0.201 8 D C 1.607 177.904 176.300 -0.006 0.000 0.972 8 D CA 1.336 55.333 54.000 -0.006 0.000 0.835 8 D CB -0.410 40.390 40.800 -0.000 0.000 0.966 8 D HN 0.335 nan 8.370 nan 0.000 0.476 9 M N 0.032 119.629 119.600 -0.004 0.000 2.632 9 M HA 0.105 4.585 4.480 0.000 0.000 0.256 9 M C 1.676 177.966 176.300 -0.017 0.000 1.080 9 M CA 0.617 55.915 55.300 -0.003 0.000 1.084 9 M CB -0.577 32.023 32.600 0.002 0.000 1.439 9 M HN 0.212 nan 8.290 nan 0.000 0.509 10 L N -0.846 120.360 121.223 -0.027 0.000 2.145 10 L HA -0.039 4.301 4.340 0.000 0.000 0.201 10 L C 2.372 179.217 176.870 -0.041 0.000 1.075 10 L CA 0.900 55.711 54.840 -0.048 0.000 0.773 10 L CB -0.663 41.359 42.059 -0.061 0.000 0.936 10 L HN 0.192 nan 8.230 nan 0.000 0.451 11 T N -0.400 114.138 114.554 -0.027 0.000 2.812 11 T HA -0.113 4.237 4.350 0.000 0.000 0.264 11 T C 1.901 176.596 174.700 -0.008 0.000 1.042 11 T CA 1.020 63.108 62.100 -0.020 0.000 1.140 11 T CB -0.109 68.749 68.868 -0.017 0.000 0.870 11 T HN 0.221 nan 8.240 nan 0.000 0.445 12 R N 0.444 120.944 120.500 -0.001 0.000 2.241 12 R HA 0.051 4.391 4.340 0.000 0.000 0.224 12 R C 1.859 178.180 176.300 0.034 0.000 1.101 12 R CA 0.673 56.783 56.100 0.017 0.000 0.995 12 R CB -0.176 30.134 30.300 0.017 0.000 0.870 12 R HN 0.305 nan 8.270 nan 0.000 0.463 13 I N 0.795 121.371 120.570 0.011 0.000 2.556 13 I HA -0.104 4.066 4.170 0.000 0.000 0.251 13 I C 2.332 178.454 176.117 0.008 0.000 1.105 13 I CA 1.165 62.470 61.300 0.009 0.000 1.436 13 I CB -0.493 37.487 38.000 -0.033 0.000 1.139 13 I HN 0.170 nan 8.210 nan 0.000 0.438 14 R N 0.843 121.332 120.500 -0.018 0.000 2.051 14 R HA -0.094 4.246 4.340 0.000 0.000 0.225 14 R C 1.938 178.233 176.300 -0.008 0.000 1.155 14 R CA 1.633 57.720 56.100 -0.021 0.000 0.945 14 R CB -1.255 29.021 30.300 -0.040 0.000 0.840 14 R HN 0.242 nan 8.270 nan 0.000 0.432 15 N N 1.894 120.585 118.700 -0.014 0.000 2.018 15 N HA -0.196 4.544 4.740 0.000 0.000 0.196 15 N C 1.714 177.212 175.510 -0.020 0.000 1.043 15 N CA 2.262 55.296 53.050 -0.026 0.000 0.856 15 N CB -0.357 38.116 38.487 -0.024 0.000 1.042 15 N HN 0.361 nan 8.380 nan 0.000 0.423 16 A N -1.837 120.997 122.820 0.025 0.000 2.264 16 A HA 0.032 4.352 4.320 0.000 0.000 0.207 16 A C 1.851 179.561 177.584 0.210 0.000 1.196 16 A CA 1.345 53.429 52.037 0.078 0.000 0.778 16 A CB -0.660 18.398 19.000 0.096 0.000 0.779 16 A HN 0.481 nan 8.150 nan 0.000 0.483 17 T N -2.352 112.301 114.554 0.165 0.000 3.004 17 T HA 0.173 4.523 4.350 0.000 0.000 0.266 17 T C 1.466 176.224 174.700 0.096 0.000 0.986 17 T CA 0.138 62.429 62.100 0.317 0.000 0.902 17 T CB -0.032 68.966 68.868 0.217 0.000 1.118 17 T HN 0.361 nan 8.240 nan 0.000 0.522 18 R N -0.016 120.427 120.500 -0.095 0.000 2.362 18 R HA 0.457 4.797 4.340 0.000 0.000 0.227 18 R C 1.263 177.319 176.300 -0.406 0.000 0.905 18 R CA 0.203 56.169 56.100 -0.223 0.000 1.067 18 R CB 0.507 30.737 30.300 -0.116 0.000 1.078 18 R HN 0.263 nan 8.270 nan 0.000 0.516 19 V N -1.986 117.652 119.914 -0.460 0.000 3.161 19 V HA 0.234 4.354 4.120 0.000 0.000 0.228 19 V C -1.365 174.444 176.094 -0.476 0.000 1.415 19 V CA -0.091 61.939 62.300 -0.451 0.000 1.285 19 V CB 0.357 32.063 31.823 -0.196 0.000 1.100 19 V HN 0.283 nan 8.190 nan 0.000 0.478 20 Y N 0.770 120.973 120.300 -0.161 0.000 2.854 20 Y HA 0.030 4.580 4.550 0.000 0.000 0.032 20 Y C -0.268 175.440 175.900 -0.320 0.000 2.186 20 Y CA -0.019 57.806 58.100 -0.458 0.000 1.172 20 Y CB -1.393 36.617 38.460 -0.750 0.000 1.865 20 Y HN 0.267 nan 8.280 nan 0.000 0.288 21 K N 3.427 123.853 120.400 0.044 0.000 2.626 21 K HA 0.433 4.753 4.320 0.000 0.000 0.223 21 K C 0.552 177.241 176.600 0.148 0.000 0.992 21 K CA -0.300 56.017 56.287 0.049 0.000 1.024 21 K CB 0.856 33.380 32.500 0.040 0.000 1.225 21 K HN 0.593 nan 8.250 nan 0.000 0.498 22 E N 0.494 120.766 120.200 0.119 0.000 2.026 22 E HA -0.195 4.155 4.350 0.000 0.000 0.206 22 E C 1.134 177.744 176.600 0.016 0.000 1.028 22 E CA 1.882 58.371 56.400 0.148 0.000 0.845 22 E CB -0.163 29.546 29.700 0.014 0.000 0.772 22 E HN 0.488 nan 8.360 nan 0.000 0.462 23 S N 0.201 115.806 115.700 -0.158 0.000 2.723 23 S HA -0.048 4.422 4.470 0.000 0.000 0.231 23 S C -0.042 174.569 174.600 0.019 0.000 0.967 23 S CA 0.034 58.106 58.200 -0.213 0.000 0.958 23 S CB -0.935 62.108 63.200 -0.261 0.000 0.778 23 S HN 0.193 nan 8.310 nan 0.000 0.537 24 T N 3.884 118.479 114.554 0.069 0.000 2.657 24 T HA -0.104 4.246 4.350 0.000 0.000 0.245 24 T C 0.035 174.776 174.700 0.067 0.000 1.021 24 T CA 0.559 62.703 62.100 0.074 0.000 1.155 24 T CB -0.206 68.725 68.868 0.105 0.000 1.022 24 T HN 0.481 nan 8.240 nan 0.000 0.477 25 D N 1.673 122.080 120.400 0.012 0.000 2.341 25 D HA 0.312 4.952 4.640 0.000 0.000 0.235 25 D C 0.260 176.564 176.300 0.007 0.000 1.265 25 D CA 0.132 54.113 54.000 -0.033 0.000 0.888 25 D CB 0.398 41.124 40.800 -0.123 0.000 1.192 25 D HN 0.384 nan 8.370 nan 0.000 0.462 26 V N 0.772 120.685 119.914 -0.002 0.000 2.926 26 V HA 0.102 4.222 4.120 0.000 0.000 0.251 26 V C -2.465 173.707 176.094 0.131 0.000 1.724 26 V CA -1.010 61.325 62.300 0.058 0.000 0.858 26 V CB 1.732 33.609 31.823 0.090 0.000 1.199 26 V HN 0.300 nan 8.190 nan 0.000 0.490 27 P HA 0.342 nan 4.420 nan 0.000 0.207 27 P C -0.193 177.257 177.300 0.249 0.000 1.072 27 P CA 1.920 65.244 63.100 0.374 0.000 0.798 27 P CB 0.264 32.128 31.700 0.273 0.000 0.570 28 A N -2.319 120.597 122.820 0.159 0.000 2.547 28 A HA 0.619 4.939 4.320 0.000 0.000 0.298 28 A C -1.080 176.554 177.584 0.083 0.000 1.062 28 A CA -0.141 51.961 52.037 0.108 0.000 0.748 28 A CB 1.006 20.051 19.000 0.076 0.000 1.288 28 A HN 0.175 nan 8.150 nan 0.000 0.396 29 S N 0.519 116.268 115.700 0.082 0.000 2.639 29 S HA 0.300 4.770 4.470 0.000 0.000 0.319 29 S C 0.217 174.877 174.600 0.101 0.000 0.991 29 S CA -0.561 57.688 58.200 0.082 0.000 0.858 29 S CB 0.681 63.935 63.200 0.090 0.000 1.068 29 S HN 0.708 nan 8.310 nan 0.000 0.458 30 R N 2.213 122.773 120.500 0.099 0.000 2.293 30 R HA 0.049 4.389 4.340 0.000 0.000 0.219 30 R C 1.239 177.644 176.300 0.176 0.000 1.091 30 R CA 0.886 57.048 56.100 0.103 0.000 1.004 30 R CB -0.760 29.590 30.300 0.084 0.000 0.865 30 R HN 0.647 nan 8.270 nan 0.000 0.469 31 F N 1.469 121.410 119.950 -0.014 0.000 2.234 31 F HA 0.001 4.528 4.527 0.000 0.000 0.296 31 F C 1.929 177.716 175.800 -0.022 0.000 1.089 31 F CA 0.919 58.909 58.000 -0.018 0.000 1.343 31 F CB 0.021 39.016 39.000 -0.009 0.000 1.040 31 F HN -0.098 nan 8.300 nan 0.000 0.498 32 K N -0.138 120.338 120.400 0.126 0.000 2.097 32 K HA -0.227 4.093 4.320 0.000 0.000 0.206 32 K C 2.036 178.619 176.600 -0.028 0.000 1.049 32 K CA 1.698 58.008 56.287 0.039 0.000 0.933 32 K CB -0.257 32.283 32.500 0.066 0.000 0.717 32 K HN 0.298 nan 8.250 nan 0.000 0.442 33 E N 0.739 120.918 120.200 -0.036 0.000 2.072 33 E HA -0.174 4.176 4.350 0.000 0.000 0.190 33 E C 1.666 178.139 176.600 -0.211 0.000 0.982 33 E CA 0.888 57.212 56.400 -0.127 0.000 0.803 33 E CB 0.298 29.924 29.700 -0.123 0.000 0.755 33 E HN 0.174 nan 8.360 nan 0.000 0.453 34 E N 0.810 120.905 120.200 -0.174 0.000 2.077 34 E HA -0.189 4.161 4.350 0.000 0.000 0.193 34 E C 2.140 178.625 176.600 -0.191 0.000 0.989 34 E CA 0.722 57.006 56.400 -0.193 0.000 0.800 34 E CB -0.262 29.325 29.700 -0.188 0.000 0.746 34 E HN 0.402 nan 8.360 nan 0.000 0.452 35 I N 1.252 121.704 120.570 -0.197 0.000 2.286 35 I HA -0.226 3.944 4.170 0.000 0.000 0.248 35 I C 2.527 178.581 176.117 -0.104 0.000 1.115 35 I CA 0.835 62.041 61.300 -0.157 0.000 1.392 35 I CB -1.482 36.429 38.000 -0.149 0.000 1.065 35 I HN 0.069 nan 8.210 nan 0.000 0.418 36 L N 0.340 121.498 121.223 -0.107 0.000 1.978 36 L HA -0.287 4.053 4.340 0.000 0.000 0.218 36 L C 2.861 179.689 176.870 -0.071 0.000 1.075 36 L CA 1.803 56.597 54.840 -0.076 0.000 0.767 36 L CB -0.895 41.103 42.059 -0.100 0.000 0.890 36 L HN 0.198 nan 8.230 nan 0.000 0.434 37 R N -0.164 120.257 120.500 -0.131 0.000 2.103 37 R HA -0.209 4.131 4.340 0.000 0.000 0.242 37 R C 2.184 178.457 176.300 -0.046 0.000 1.142 37 R CA 1.776 57.822 56.100 -0.090 0.000 0.960 37 R CB -0.251 29.974 30.300 -0.125 0.000 0.858 37 R HN 0.237 nan 8.270 nan 0.000 0.439 38 I N 0.436 120.974 120.570 -0.053 0.000 2.617 38 I HA -0.186 3.984 4.170 0.000 0.000 0.256 38 I C 1.722 177.855 176.117 0.026 0.000 1.167 38 I CA 0.848 62.134 61.300 -0.022 0.000 1.469 38 I CB -0.074 37.899 38.000 -0.045 0.000 1.098 38 I HN 0.128 nan 8.210 nan 0.000 0.436 39 L N -0.668 120.572 121.223 0.028 0.000 2.072 39 L HA 0.077 4.417 4.340 0.000 0.000 0.205 39 L C 2.467 179.423 176.870 0.144 0.000 1.079 39 L CA 1.689 56.586 54.840 0.095 0.000 0.752 39 L CB -1.570 40.520 42.059 0.052 0.000 0.906 39 L HN 0.048 nan 8.230 nan 0.000 0.436 40 A N -0.503 122.353 122.820 0.060 0.000 2.067 40 A HA -0.018 4.302 4.320 0.000 0.000 0.217 40 A C 2.429 180.002 177.584 -0.017 0.000 1.156 40 A CA 0.464 52.512 52.037 0.018 0.000 0.683 40 A CB -0.347 18.659 19.000 0.009 0.000 0.808 40 A HN 0.251 nan 8.150 nan 0.000 0.455 41 R N 0.436 120.938 120.500 0.003 0.000 2.096 41 R HA -0.106 4.234 4.340 0.000 0.000 0.229 41 R C 1.047 177.330 176.300 -0.028 0.000 1.134 41 R CA 1.495 57.588 56.100 -0.012 0.000 0.917 41 R CB -0.609 29.690 30.300 -0.002 0.000 0.832 41 R HN 0.430 nan 8.270 nan 0.000 0.430 42 E N 0.132 120.348 120.200 0.026 0.000 2.461 42 E HA 0.051 4.401 4.350 0.000 0.000 0.196 42 E C 0.328 176.753 176.600 -0.292 0.000 1.129 42 E CA 0.479 56.889 56.400 0.015 0.000 0.902 42 E CB -0.575 29.253 29.700 0.214 0.000 0.963 42 E HN 0.583 nan 8.360 nan 0.000 0.503 43 G N 0.670 109.297 108.800 -0.288 0.000 2.422 43 G HA2 -0.264 3.697 3.960 0.000 0.000 0.290 43 G HA3 -0.264 3.697 3.960 0.000 0.000 0.290 43 G C 0.070 174.484 174.900 -0.810 0.000 1.059 43 G CA 0.127 44.938 45.100 -0.481 0.000 1.242 43 G HN 0.296 nan 8.290 nan 0.000 0.520 44 F N -0.676 119.250 119.950 -0.041 0.000 2.675 44 F HA 0.367 4.894 4.527 0.000 0.000 0.315 44 F C 2.077 177.819 175.800 -0.098 0.000 0.888 44 F CA -0.051 57.912 58.000 -0.062 0.000 1.100 44 F CB -0.430 38.546 39.000 -0.040 0.000 0.908 44 F HN 0.352 nan 8.300 nan 0.000 0.657 45 I N 0.310 120.936 120.570 0.092 0.000 2.260 45 I HA -0.085 4.085 4.170 0.000 0.000 0.237 45 I C 1.880 177.985 176.117 -0.020 0.000 1.075 45 I CA 2.092 63.406 61.300 0.024 0.000 1.376 45 I CB 0.237 38.265 38.000 0.045 0.000 1.107 45 I HN 0.356 nan 8.210 nan 0.000 0.420 46 K N -1.881 118.515 120.400 -0.006 0.000 3.842 46 K HA -0.109 4.211 4.320 0.000 0.000 0.448 46 K C 0.476 177.079 176.600 0.004 0.000 0.380 46 K CA 0.719 57.002 56.287 -0.008 0.000 1.969 46 K CB -1.452 31.051 32.500 0.005 0.000 0.493 46 K HN 0.455 nan 8.250 nan 0.000 0.455 47 G N -0.323 108.479 108.800 0.004 0.000 2.975 47 G HA2 0.653 4.613 3.960 0.000 0.000 0.291 47 G HA3 0.653 4.613 3.960 0.000 0.000 0.291 47 G C -1.614 173.269 174.900 -0.028 0.000 1.334 47 G CA -0.017 45.035 45.100 -0.081 0.000 0.843 47 G HN 0.692 nan 8.290 nan 0.000 0.548 48 Y N -1.531 118.574 120.300 -0.326 0.000 2.662 48 Y HA 0.786 5.337 4.550 0.000 0.000 0.334 48 Y C -1.495 174.244 175.900 -0.269 0.000 1.185 48 Y CA -1.012 56.950 58.100 -0.230 0.000 1.074 48 Y CB 1.530 39.923 38.460 -0.111 0.000 1.330 48 Y HN 0.858 nan 8.280 nan 0.000 0.458 49 E N 2.024 122.070 120.200 -0.258 0.000 2.400 49 E HA 0.465 4.816 4.350 0.000 0.000 0.285 49 E C -1.968 174.637 176.600 0.008 0.000 1.005 49 E CA -1.033 55.185 56.400 -0.302 0.000 0.816 49 E CB 1.524 31.075 29.700 -0.249 0.000 1.220 49 E HN 0.829 nan 8.360 nan 0.000 0.426 50 R N 1.537 122.046 120.500 0.015 0.000 2.239 50 R HA 0.579 4.920 4.340 0.000 0.000 0.332 50 R C -1.625 174.708 176.300 0.055 0.000 0.988 50 R CA -0.506 55.642 56.100 0.080 0.000 0.859 50 R CB 1.244 31.607 30.300 0.105 0.000 1.148 50 R HN 0.103 nan 8.270 nan 0.000 0.482 51 V N 2.920 122.880 119.914 0.077 0.000 2.674 51 V HA 0.138 4.258 4.120 0.000 0.000 0.279 51 V C -1.114 175.027 176.094 0.078 0.000 1.051 51 V CA -1.043 61.297 62.300 0.066 0.000 0.912 51 V CB 1.533 33.397 31.823 0.069 0.000 1.044 51 V HN 0.772 nan 8.190 nan 0.000 0.464 52 D N 3.120 123.539 120.400 0.032 0.000 2.376 52 D HA 0.095 4.735 4.640 0.000 0.000 0.278 52 D C 0.375 176.664 176.300 -0.017 0.000 1.384 52 D CA 0.450 54.431 54.000 -0.031 0.000 1.033 52 D CB 0.920 41.675 40.800 -0.076 0.000 1.102 52 D HN 0.293 nan 8.370 nan 0.000 0.530 53 V N 3.771 123.729 119.914 0.074 0.000 2.452 53 V HA -0.081 4.039 4.120 0.000 0.000 0.286 53 V C 0.393 176.522 176.094 0.059 0.000 0.995 53 V CA 0.327 62.731 62.300 0.174 0.000 1.116 53 V CB -0.497 31.605 31.823 0.464 0.000 0.954 53 V HN 0.896 nan 8.190 nan 0.000 0.473 54 D N 3.648 124.073 120.400 0.042 0.000 2.686 54 D HA -0.168 4.472 4.640 0.000 0.000 0.235 54 D C 0.943 177.227 176.300 -0.027 0.000 1.160 54 D CA 1.412 55.422 54.000 0.017 0.000 0.645 54 D CB -1.399 39.427 40.800 0.044 0.000 1.039 54 D HN 1.333 nan 8.370 nan 0.000 0.423 55 G N -1.269 107.496 108.800 -0.058 0.000 2.336 55 G HA2 -0.383 3.577 3.960 0.000 0.000 0.233 55 G HA3 -0.383 3.577 3.960 0.000 0.000 0.233 55 G C 0.485 175.295 174.900 -0.149 0.000 1.053 55 G CA 0.378 45.432 45.100 -0.077 0.000 0.625 55 G HN 0.680 nan 8.290 nan 0.000 0.511 56 K N 2.289 122.543 120.400 -0.243 0.000 2.295 56 K HA 0.477 4.797 4.320 0.000 0.000 0.270 56 K C -2.166 174.002 176.600 -0.721 0.000 1.011 56 K CA -1.626 54.374 56.287 -0.479 0.000 0.953 56 K CB 0.720 32.863 32.500 -0.595 0.000 0.956 56 K HN 0.199 nan 8.250 nan 0.000 0.477 57 P HA 0.102 nan 4.420 nan 0.000 0.274 57 P C -1.402 175.721 177.300 -0.295 0.000 1.470 57 P CA -0.057 62.826 63.100 -0.362 0.000 1.001 57 P CB -0.138 31.476 31.700 -0.143 0.000 1.332 58 Y N 2.833 123.158 120.300 0.042 0.000 2.354 58 Y HA 0.407 4.957 4.550 0.000 0.000 0.330 58 Y C 0.186 176.124 175.900 0.063 0.000 1.011 58 Y CA -1.327 56.804 58.100 0.052 0.000 1.099 58 Y CB 2.187 40.677 38.460 0.049 0.000 1.179 58 Y HN 0.002 nan 8.280 nan 0.000 0.442 59 L N 4.448 125.809 121.223 0.228 0.000 2.784 59 L HA 0.398 4.738 4.340 0.000 0.000 0.241 59 L C 0.171 177.150 176.870 0.181 0.000 1.352 59 L CA -0.537 54.409 54.840 0.177 0.000 0.911 59 L CB 0.084 42.238 42.059 0.158 0.000 1.227 59 L HN 0.552 nan 8.230 nan 0.000 0.501 60 R N 0.045 120.659 120.500 0.190 0.000 2.777 60 R HA 0.217 4.557 4.340 0.000 0.000 0.268 60 R C 0.091 176.524 176.300 0.222 0.000 0.979 60 R CA 0.578 56.799 56.100 0.202 0.000 1.117 60 R CB 0.232 30.666 30.300 0.224 0.000 0.985 60 R HN 0.306 nan 8.270 nan 0.000 0.442 61 V N -1.363 118.712 119.914 0.269 0.000 3.040 61 V HA 0.559 4.679 4.120 0.000 0.000 0.312 61 V C -1.222 175.199 176.094 0.546 0.000 1.115 61 V CA -1.047 61.418 62.300 0.275 0.000 0.998 61 V CB 1.990 33.912 31.823 0.165 0.000 1.042 61 V HN 0.679 nan 8.190 nan 0.000 0.433 62 Y N 2.369 122.703 120.300 0.057 0.000 2.341 62 Y HA 0.711 5.261 4.550 0.000 0.000 0.338 62 Y C -0.280 175.632 175.900 0.019 0.000 0.965 62 Y CA -1.100 57.032 58.100 0.054 0.000 1.108 62 Y CB 2.035 40.519 38.460 0.039 0.000 1.180 62 Y HN 0.519 nan 8.280 nan 0.000 0.458 63 L N 3.054 124.373 121.223 0.160 0.000 2.448 63 L HA 0.485 4.825 4.340 0.000 0.000 0.258 63 L C -0.218 176.329 176.870 -0.538 0.000 1.104 63 L CA -0.682 54.077 54.840 -0.135 0.000 0.800 63 L CB 0.747 42.723 42.059 -0.138 0.000 1.241 63 L HN 0.508 nan 8.230 nan 0.000 0.472 64 K N -0.458 119.438 120.400 -0.839 0.000 2.371 64 K HA 0.619 4.939 4.320 0.000 0.000 0.251 64 K C -1.982 174.005 176.600 -1.022 0.000 0.934 64 K CA -0.580 55.234 56.287 -0.789 0.000 0.798 64 K CB 1.412 33.734 32.500 -0.297 0.000 1.204 64 K HN 0.409 nan 8.250 nan 0.000 0.427 65 Y N 0.010 120.234 120.300 -0.127 0.000 2.492 65 Y HA 0.367 4.917 4.550 0.000 0.000 0.346 65 Y C 0.542 176.331 175.900 -0.185 0.000 0.997 65 Y CA -1.338 56.627 58.100 -0.226 0.000 1.025 65 Y CB 1.827 39.814 38.460 -0.788 0.000 1.263 65 Y HN 0.714 nan 8.280 nan 0.000 0.454 66 G N 3.930 112.763 108.800 0.055 0.000 2.225 66 G HA2 0.246 4.206 3.960 0.000 0.000 0.245 66 G HA3 0.246 4.206 3.960 0.000 0.000 0.245 66 G C -2.330 172.577 174.900 0.010 0.000 1.249 66 G CA -0.744 44.379 45.100 0.038 0.000 0.919 66 G HN 0.388 nan 8.290 nan 0.000 0.486 67 P HA 0.036 nan 4.420 nan 0.000 0.268 67 P C 0.278 177.586 177.300 0.014 0.000 1.208 67 P CA -0.305 62.789 63.100 -0.009 0.000 0.777 67 P CB 0.854 32.552 31.700 -0.002 0.000 0.875 68 R N 2.213 122.718 120.500 0.010 0.000 2.623 68 R HA 0.094 4.434 4.340 0.000 0.000 0.271 68 R C 0.821 177.137 176.300 0.027 0.000 1.043 68 R CA -0.005 56.115 56.100 0.033 0.000 1.083 68 R CB 0.378 30.692 30.300 0.024 0.000 0.974 68 R HN 0.648 nan 8.270 nan 0.000 0.436 69 R N 1.930 122.449 120.500 0.032 0.000 2.930 69 R HA 0.303 4.643 4.340 0.000 0.000 0.257 69 R C -1.109 175.203 176.300 0.020 0.000 1.107 69 R CA -0.949 55.165 56.100 0.024 0.000 0.999 69 R CB 1.280 31.595 30.300 0.026 0.000 1.209 69 R HN 0.468 nan 8.270 nan 0.000 0.486 70 Q N 0.323 120.132 119.800 0.016 0.000 2.372 70 Q HA 0.490 4.830 4.340 0.000 0.000 0.259 70 Q C -0.619 175.389 176.000 0.012 0.000 0.993 70 Q CA -0.268 55.543 55.803 0.013 0.000 0.854 70 Q CB 1.953 30.697 28.738 0.010 0.000 1.231 70 Q HN 0.949 nan 8.270 nan 0.000 0.462 71 G N 3.059 111.866 108.800 0.011 0.000 2.356 71 G HA2 0.067 4.028 3.960 0.000 0.000 0.288 71 G HA3 0.067 4.028 3.960 0.000 0.000 0.288 71 G C -3.014 171.892 174.900 0.009 0.000 1.302 71 G CA -0.992 44.114 45.100 0.010 0.000 0.887 71 G HN 0.417 nan 8.290 nan 0.000 0.521 72 P HA 0.363 nan 4.420 nan 0.000 0.268 72 P C -0.182 177.122 177.300 0.006 0.000 1.205 72 P CA 0.978 64.081 63.100 0.006 0.000 0.771 72 P CB 0.880 32.583 31.700 0.005 0.000 0.858 73 D N 1.794 122.196 120.400 0.003 0.000 2.956 73 D HA -0.099 4.541 4.640 0.000 0.000 0.240 73 D C -1.736 174.570 176.300 0.010 0.000 1.141 73 D CA -0.108 53.892 54.000 0.001 0.000 0.820 73 D CB -0.772 40.027 40.800 -0.002 0.000 0.988 73 D HN 0.297 nan 8.370 nan 0.000 0.417 74 P HA -0.003 nan 4.420 nan 0.000 0.245 74 P C -0.344 176.988 177.300 0.053 0.000 1.347 74 P CA 0.594 63.712 63.100 0.030 0.000 1.314 74 P CB 0.197 31.912 31.700 0.026 0.000 1.679 75 R N 3.612 124.148 120.500 0.060 0.000 2.980 75 R HA 0.177 4.517 4.340 0.000 0.000 0.211 75 R C -2.607 173.734 176.300 0.069 0.000 1.542 75 R CA -1.030 55.129 56.100 0.098 0.000 0.924 75 R CB 0.167 30.495 30.300 0.046 0.000 1.492 75 R HN 0.122 nan 8.270 nan 0.000 0.436 76 P HA -0.045 nan 4.420 nan 0.000 0.210 76 P C -0.389 176.921 177.300 0.017 0.000 1.141 76 P CA 0.504 63.626 63.100 0.038 0.000 0.757 76 P CB 0.327 32.049 31.700 0.036 0.000 0.567 77 E N 0.363 120.559 120.200 -0.006 0.000 2.114 77 E HA 0.125 4.476 4.350 0.000 0.000 0.266 77 E C -0.705 175.839 176.600 -0.093 0.000 0.896 77 E CA -0.638 55.705 56.400 -0.095 0.000 0.750 77 E CB 0.653 30.274 29.700 -0.130 0.000 1.121 77 E HN 0.021 nan 8.360 nan 0.000 0.413 78 Q N 4.009 123.755 119.800 -0.089 0.000 2.325 78 Q HA 0.039 4.379 4.340 0.000 0.000 0.256 78 Q C 0.802 176.752 176.000 -0.082 0.000 1.142 78 Q CA 0.255 56.059 55.803 0.001 0.000 0.902 78 Q CB 0.026 28.800 28.738 0.059 0.000 1.350 78 Q HN 0.461 nan 8.270 nan 0.000 0.449 79 V N 4.128 124.056 119.914 0.024 0.000 2.319 79 V HA -0.326 3.794 4.120 0.000 0.000 0.264 79 V C 1.044 177.370 176.094 0.387 0.000 1.107 79 V CA 1.989 64.410 62.300 0.202 0.000 1.101 79 V CB -0.955 30.997 31.823 0.215 0.000 0.704 79 V HN 0.716 nan 8.190 nan 0.000 0.454 80 I N -0.347 120.319 120.570 0.160 0.000 2.191 80 I HA 0.216 4.386 4.170 0.000 0.000 0.289 80 I C 1.336 177.372 176.117 -0.134 0.000 1.141 80 I CA 0.027 61.291 61.300 -0.060 0.000 1.430 80 I CB -0.080 37.839 38.000 -0.135 0.000 1.497 80 I HN 0.144 nan 8.210 nan 0.000 0.636 81 H N 1.723 120.591 119.070 -0.335 0.000 2.362 81 H HA -0.092 4.464 4.556 0.000 0.000 0.294 81 H C 0.670 175.558 175.328 -0.734 0.000 1.113 81 H CA 1.610 57.340 56.048 -0.530 0.000 1.253 81 H CB -0.195 29.150 29.762 -0.695 0.000 1.363 81 H HN 0.536 nan 8.280 nan 0.000 0.494 82 H N -1.995 116.450 119.070 -1.041 0.000 2.988 82 H HA 0.363 4.919 4.556 0.000 0.000 0.284 82 H C -1.610 173.314 175.328 -0.672 0.000 1.284 82 H CA -0.597 54.950 56.048 -0.834 0.000 1.431 82 H CB 0.814 30.077 29.762 -0.831 0.000 1.954 82 H HN 0.066 nan 8.280 nan 0.000 0.509 83 I N 3.543 123.785 120.570 -0.546 0.000 2.731 83 I HA 0.290 4.460 4.170 0.000 0.000 0.289 83 I C -1.049 174.906 176.117 -0.269 0.000 1.399 83 I CA -0.353 60.786 61.300 -0.268 0.000 1.048 83 I CB 2.279 40.136 38.000 -0.238 0.000 1.345 83 I HN 0.394 nan 8.210 nan 0.000 0.425 84 R N 3.574 124.009 120.500 -0.108 0.000 2.808 84 R HA 0.619 4.959 4.340 0.000 0.000 0.272 84 R C -0.794 175.488 176.300 -0.030 0.000 0.995 84 R CA -1.152 54.901 56.100 -0.078 0.000 0.917 84 R CB 2.111 32.393 30.300 -0.030 0.000 1.217 84 R HN 0.358 nan 8.270 nan 0.000 0.471 85 R N 0.907 121.390 120.500 -0.028 0.000 2.615 85 R HA 0.275 4.615 4.340 0.000 0.000 0.270 85 R C 0.217 176.512 176.300 -0.009 0.000 1.081 85 R CA 0.174 56.262 56.100 -0.020 0.000 1.154 85 R CB 0.841 31.128 30.300 -0.021 0.000 1.063 85 R HN 0.568 nan 8.270 nan 0.000 0.519 86 I N -0.558 120.003 120.570 -0.014 0.000 3.669 86 I HA -0.013 4.157 4.170 0.000 0.000 0.255 86 I C 0.661 176.762 176.117 -0.027 0.000 1.144 86 I CA 0.473 61.764 61.300 -0.014 0.000 1.447 86 I CB -0.458 37.535 38.000 -0.011 0.000 1.622 86 I HN 0.580 nan 8.210 nan 0.000 0.435 87 S N 2.881 118.554 115.700 -0.044 0.000 3.900 87 S HA 0.278 4.748 4.470 0.000 0.000 0.248 87 S C 0.211 174.777 174.600 -0.058 0.000 1.310 87 S CA -0.516 57.642 58.200 -0.070 0.000 0.915 87 S CB -0.855 62.273 63.200 -0.121 0.000 1.588 87 S HN 0.046 nan 8.310 nan 0.000 0.472 88 K N 3.080 123.458 120.400 -0.037 0.000 2.188 88 K HA 0.173 4.494 4.320 0.000 0.000 0.246 88 K C -1.111 175.475 176.600 -0.022 0.000 1.026 88 K CA -1.379 54.894 56.287 -0.023 0.000 0.871 88 K CB 0.093 32.586 32.500 -0.013 0.000 1.042 88 K HN 0.270 nan 8.250 nan 0.000 0.509 89 P HA -0.067 nan 4.420 nan 0.000 0.220 89 P C 0.487 177.788 177.300 0.000 0.000 1.152 89 P CA 1.245 64.342 63.100 -0.005 0.000 0.812 89 P CB 0.192 31.892 31.700 0.000 0.000 0.792 90 G N -0.505 108.296 108.800 0.001 0.000 3.518 90 G HA2 0.143 4.103 3.960 0.000 0.000 0.273 90 G HA3 0.143 4.103 3.960 0.000 0.000 0.273 90 G C 0.328 175.231 174.900 0.005 0.000 1.199 90 G CA -0.262 44.841 45.100 0.005 0.000 0.899 90 G HN 0.181 nan 8.290 nan 0.000 0.533 91 R N 0.288 120.787 120.500 -0.001 0.000 3.090 91 R HA 0.062 4.402 4.340 0.000 0.000 0.264 91 R C -0.994 175.288 176.300 -0.029 0.000 1.380 91 R CA -0.495 55.602 56.100 -0.005 0.000 0.952 91 R CB 0.276 30.573 30.300 -0.005 0.000 1.428 91 R HN 0.256 nan 8.270 nan 0.000 0.371 92 R N 2.080 122.559 120.500 -0.035 0.000 2.474 92 R HA 0.564 4.904 4.340 0.000 0.000 0.295 92 R C -0.459 175.729 176.300 -0.187 0.000 0.980 92 R CA -0.933 55.090 56.100 -0.130 0.000 0.934 92 R CB 2.336 32.556 30.300 -0.134 0.000 1.101 92 R HN 0.045 nan 8.270 nan 0.000 0.469 93 V N 3.392 123.115 119.914 -0.319 0.000 2.487 93 V HA 0.279 4.399 4.120 0.000 0.000 0.298 93 V C -1.156 174.682 176.094 -0.426 0.000 1.028 93 V CA -0.748 61.405 62.300 -0.245 0.000 0.860 93 V CB 1.351 33.102 31.823 -0.119 0.000 0.991 93 V HN 0.662 nan 8.190 nan 0.000 0.427 94 Y N 4.387 124.694 120.300 0.011 0.000 2.919 94 Y HA 0.553 5.103 4.550 0.000 0.000 0.341 94 Y C 0.344 176.250 175.900 0.009 0.000 1.045 94 Y CA -0.705 57.401 58.100 0.011 0.000 1.218 94 Y CB 1.359 39.826 38.460 0.010 0.000 1.137 94 Y HN 0.562 nan 8.280 nan 0.000 0.577 95 V N -1.229 118.735 119.914 0.082 0.000 3.485 95 V HA 1.113 5.233 4.120 0.000 0.000 0.293 95 V C 0.240 176.364 176.094 0.051 0.000 1.253 95 V CA -0.148 62.186 62.300 0.058 0.000 0.991 95 V CB 1.426 33.264 31.823 0.026 0.000 1.252 95 V HN 0.520 nan 8.190 nan 0.000 0.473 96 G N -1.741 107.078 108.800 0.033 0.000 2.694 96 G HA2 0.529 4.489 3.960 0.000 0.000 0.246 96 G HA3 0.529 4.489 3.960 0.000 0.000 0.246 96 G C 0.533 175.444 174.900 0.017 0.000 1.205 96 G CA 0.592 45.709 45.100 0.028 0.000 0.891 96 G HN 1.740 nan 8.290 nan 0.000 0.515 97 V N 0.321 120.245 119.914 0.016 0.000 2.271 97 V HA -0.331 3.789 4.120 0.000 0.000 0.252 97 V C 2.696 178.794 176.094 0.007 0.000 1.037 97 V CA 3.515 65.821 62.300 0.011 0.000 1.077 97 V CB -1.346 30.483 31.823 0.010 0.000 0.712 97 V HN 0.888 nan 8.190 nan 0.000 0.487 98 K N 0.842 121.246 120.400 0.007 0.000 2.362 98 K HA -0.154 4.166 4.320 0.000 0.000 0.200 98 K C 1.585 178.187 176.600 0.003 0.000 1.046 98 K CA 1.859 58.148 56.287 0.004 0.000 0.952 98 K CB -0.662 31.840 32.500 0.003 0.000 0.753 98 K HN 0.627 nan 8.250 nan 0.000 0.466 99 E N 1.087 121.291 120.200 0.006 0.000 2.533 99 E HA 0.036 4.386 4.350 0.000 0.000 0.203 99 E C 0.004 176.604 176.600 0.001 0.000 1.101 99 E CA 0.344 56.747 56.400 0.005 0.000 0.894 99 E CB -0.433 29.273 29.700 0.011 0.000 0.843 99 E HN 0.422 nan 8.360 nan 0.000 0.552 100 I N 2.817 123.387 120.570 -0.000 0.000 2.257 100 I HA 0.162 4.332 4.170 0.000 0.000 0.290 100 I C -2.067 174.046 176.117 -0.007 0.000 1.137 100 I CA -2.075 59.223 61.300 -0.003 0.000 1.255 100 I CB 0.188 38.187 38.000 -0.001 0.000 1.485 100 I HN -0.163 nan 8.210 nan 0.000 0.534 101 P HA 0.087 nan 4.420 nan 0.000 0.271 101 P C -0.371 176.915 177.300 -0.022 0.000 1.216 101 P CA -0.434 62.657 63.100 -0.016 0.000 0.776 101 P CB 0.499 32.189 31.700 -0.017 0.000 0.881 102 R N 1.071 121.556 120.500 -0.024 0.000 2.820 102 R HA -0.042 4.298 4.340 0.000 0.000 0.244 102 R C -0.034 176.241 176.300 -0.041 0.000 0.843 102 R CA 0.508 56.590 56.100 -0.030 0.000 1.065 102 R CB -0.766 29.513 30.300 -0.034 0.000 0.915 102 R HN 0.327 nan 8.270 nan 0.000 0.407 103 V N 3.168 123.060 119.914 -0.036 0.000 2.572 103 V HA 0.195 4.315 4.120 0.000 0.000 0.274 103 V C 0.114 176.182 176.094 -0.043 0.000 1.075 103 V CA -0.698 61.577 62.300 -0.043 0.000 1.237 103 V CB 0.412 32.224 31.823 -0.018 0.000 1.517 103 V HN 0.845 nan 8.190 nan 0.000 0.616 104 R N 0.663 121.126 120.500 -0.061 0.000 3.854 104 R HA -0.175 4.166 4.340 0.000 0.000 0.430 104 R C 1.004 177.286 176.300 -0.030 0.000 1.068 104 R CA 0.780 56.847 56.100 -0.055 0.000 1.104 104 R CB -2.074 28.196 30.300 -0.050 0.000 1.729 104 R HN 0.598 nan 8.270 nan 0.000 0.533 105 R N -2.301 118.184 120.500 -0.025 0.000 3.954 105 R HA -0.171 4.169 4.340 0.000 0.000 0.422 105 R C 1.025 177.321 176.300 -0.006 0.000 1.091 105 R CA 2.358 58.450 56.100 -0.015 0.000 1.168 105 R CB -1.822 28.470 30.300 -0.014 0.000 1.752 105 R HN 1.049 nan 8.270 nan 0.000 0.547 106 G N -2.542 106.257 108.800 -0.002 0.000 2.672 106 G HA2 -0.171 3.789 3.960 0.000 0.000 0.197 106 G HA3 -0.171 3.789 3.960 0.000 0.000 0.197 106 G C 0.541 175.454 174.900 0.022 0.000 0.995 106 G CA 0.010 45.116 45.100 0.010 0.000 0.754 106 G HN 0.060 nan 8.290 nan 0.000 0.505 107 L N 1.294 122.527 121.223 0.018 0.000 1.932 107 L HA 0.251 4.591 4.340 0.000 0.000 0.213 107 L C 2.111 179.019 176.870 0.063 0.000 1.108 107 L CA 2.128 56.988 54.840 0.034 0.000 0.778 107 L CB -1.504 40.566 42.059 0.019 0.000 0.891 107 L HN 0.305 nan 8.230 nan 0.000 0.436 108 G N 1.251 110.080 108.800 0.048 0.000 2.821 108 G HA2 0.385 4.345 3.960 0.000 0.000 0.289 108 G HA3 0.385 4.345 3.960 0.000 0.000 0.289 108 G C 0.234 175.173 174.900 0.066 0.000 0.771 108 G CA -0.353 44.802 45.100 0.091 0.000 1.908 108 G HN 0.286 nan 8.290 nan 0.000 0.539 109 I N 0.274 120.893 120.570 0.081 0.000 3.194 109 I HA 0.613 4.783 4.170 0.000 0.000 0.283 109 I C 0.648 176.793 176.117 0.047 0.000 1.199 109 I CA -0.852 60.480 61.300 0.054 0.000 1.328 109 I CB 0.492 38.529 38.000 0.061 0.000 1.404 109 I HN 0.354 nan 8.210 nan 0.000 0.618 110 A N 3.819 126.656 122.820 0.027 0.000 2.322 110 A HA 0.915 5.236 4.320 0.000 0.000 0.327 110 A C -0.316 177.275 177.584 0.011 0.000 1.134 110 A CA -0.778 51.271 52.037 0.019 0.000 0.831 110 A CB 0.810 19.815 19.000 0.008 0.000 1.288 110 A HN 0.932 nan 8.150 nan 0.000 0.472 111 I N -0.952 119.618 120.570 -0.000 0.000 2.689 111 I HA 0.875 5.045 4.170 0.000 0.000 0.299 111 I C -0.950 175.155 176.117 -0.019 0.000 1.059 111 I CA -1.015 60.278 61.300 -0.011 0.000 1.055 111 I CB 1.899 39.887 38.000 -0.020 0.000 1.243 111 I HN 0.809 nan 8.210 nan 0.000 0.425 112 L N 1.688 122.897 121.223 -0.022 0.000 2.710 112 L HA 0.532 4.872 4.340 0.000 0.000 0.260 112 L C -0.519 176.337 176.870 -0.023 0.000 0.993 112 L CA -0.752 54.075 54.840 -0.022 0.000 0.877 112 L CB 1.909 43.961 42.059 -0.013 0.000 1.461 112 L HN 0.660 nan 8.230 nan 0.000 0.413 113 S N 1.370 117.062 115.700 -0.013 0.000 3.869 113 S HA 0.265 4.735 4.470 0.000 0.000 0.241 113 S C 0.361 174.975 174.600 0.023 0.000 1.363 113 S CA 0.010 58.212 58.200 0.004 0.000 0.894 113 S CB -1.081 62.145 63.200 0.043 0.000 1.519 113 S HN 0.800 nan 8.310 nan 0.000 0.470 114 T N 1.667 116.228 114.554 0.012 0.000 2.926 114 T HA 0.156 4.506 4.350 0.000 0.000 0.307 114 T C 1.487 176.207 174.700 0.032 0.000 1.059 114 T CA 0.002 62.114 62.100 0.021 0.000 1.122 114 T CB 1.134 70.009 68.868 0.011 0.000 0.972 114 T HN 0.433 nan 8.240 nan 0.000 0.545 115 S N 1.365 117.089 115.700 0.039 0.000 2.406 115 S HA -0.257 4.213 4.470 0.000 0.000 0.242 115 S C 1.175 175.797 174.600 0.037 0.000 1.079 115 S CA 1.710 59.936 58.200 0.043 0.000 1.133 115 S CB -0.539 62.683 63.200 0.036 0.000 1.005 115 S HN 0.805 nan 8.310 nan 0.000 0.443 116 K N 0.796 121.211 120.400 0.025 0.000 2.222 116 K HA 0.384 4.704 4.320 0.000 0.000 0.243 116 K C 1.026 177.633 176.600 0.011 0.000 1.160 116 K CA 0.379 56.678 56.287 0.019 0.000 1.090 116 K CB -0.699 31.809 32.500 0.012 0.000 1.694 116 K HN 0.486 nan 8.250 nan 0.000 0.361 117 G N 1.088 109.899 108.800 0.018 0.000 2.687 117 G HA2 -0.312 3.648 3.960 0.000 0.000 0.303 117 G HA3 -0.312 3.648 3.960 0.000 0.000 0.303 117 G C -0.464 174.418 174.900 -0.029 0.000 1.209 117 G CA 0.140 45.236 45.100 -0.007 0.000 0.968 117 G HN 0.441 nan 8.290 nan 0.000 0.549 118 V N 0.560 120.449 119.914 -0.043 0.000 3.114 118 V HA 0.866 4.986 4.120 0.000 0.000 0.308 118 V C 0.147 176.224 176.094 -0.029 0.000 1.168 118 V CA -0.394 61.878 62.300 -0.047 0.000 1.015 118 V CB 1.901 33.674 31.823 -0.085 0.000 1.050 118 V HN 0.899 nan 8.190 nan 0.000 0.433 119 L N 0.811 122.021 121.223 -0.021 0.000 2.669 119 L HA 0.740 5.080 4.340 0.000 0.000 0.255 119 L C 0.326 177.193 176.870 -0.006 0.000 1.123 119 L CA -0.277 54.557 54.840 -0.011 0.000 0.941 119 L CB 2.474 44.531 42.059 -0.004 0.000 1.552 119 L HN 0.916 nan 8.230 nan 0.000 0.394 120 T N -4.671 109.885 114.554 0.002 0.000 2.412 120 T HA 0.227 4.577 4.350 0.000 0.000 0.202 120 T C 0.463 175.168 174.700 0.008 0.000 0.848 120 T CA 0.279 62.384 62.100 0.009 0.000 1.196 120 T CB 0.371 69.253 68.868 0.023 0.000 2.323 120 T HN 0.565 nan 8.240 nan 0.000 0.482 121 D N 0.864 121.272 120.400 0.013 0.000 2.074 121 D HA -0.082 4.558 4.640 0.000 0.000 0.221 121 D C 2.228 178.531 176.300 0.006 0.000 0.972 121 D CA 1.396 55.401 54.000 0.009 0.000 0.901 121 D CB -0.204 40.602 40.800 0.011 0.000 1.047 121 D HN 0.575 nan 8.370 nan 0.000 0.453 122 R N 0.726 121.231 120.500 0.007 0.000 2.276 122 R HA 0.011 4.351 4.340 0.000 0.000 0.203 122 R C 1.726 178.029 176.300 0.005 0.000 1.017 122 R CA 0.711 56.814 56.100 0.005 0.000 1.010 122 R CB -0.505 29.798 30.300 0.005 0.000 0.900 122 R HN 0.205 nan 8.270 nan 0.000 0.469 123 E N 1.394 121.598 120.200 0.006 0.000 2.072 123 E HA 0.026 4.376 4.350 0.000 0.000 0.190 123 E C 2.006 178.608 176.600 0.003 0.000 0.982 123 E CA 1.644 58.046 56.400 0.004 0.000 0.803 123 E CB -0.076 29.627 29.700 0.004 0.000 0.755 123 E HN 0.489 nan 8.360 nan 0.000 0.453 124 A N 0.630 123.452 122.820 0.003 0.000 1.968 124 A HA -0.103 4.217 4.320 0.000 0.000 0.217 124 A C 1.962 179.549 177.584 0.005 0.000 1.169 124 A CA 0.969 53.009 52.037 0.004 0.000 0.638 124 A CB -0.189 18.813 19.000 0.004 0.000 0.812 124 A HN 0.041 nan 8.150 nan 0.000 0.446 125 R N 0.281 120.784 120.500 0.004 0.000 2.061 125 R HA -0.157 4.183 4.340 0.000 0.000 0.230 125 R C 2.375 178.677 176.300 0.004 0.000 1.140 125 R CA 1.816 57.919 56.100 0.004 0.000 0.940 125 R CB -0.444 29.858 30.300 0.003 0.000 0.839 125 R HN 0.739 nan 8.270 nan 0.000 0.429 126 K N 0.638 121.040 120.400 0.003 0.000 2.152 126 K HA -0.120 4.200 4.320 0.000 0.000 0.206 126 K C 1.917 178.519 176.600 0.003 0.000 1.048 126 K CA 1.196 57.484 56.287 0.003 0.000 0.933 126 K CB -0.259 32.242 32.500 0.002 0.000 0.721 126 K HN 0.044 nan 8.250 nan 0.000 0.447 127 L N 1.415 122.640 121.223 0.003 0.000 2.353 127 L HA -0.002 4.338 4.340 0.000 0.000 0.220 127 L C 1.342 178.215 176.870 0.005 0.000 1.133 127 L CA 2.177 57.019 54.840 0.004 0.000 0.798 127 L CB -1.483 40.578 42.059 0.004 0.000 0.922 127 L HN 0.740 nan 8.230 nan 0.000 0.445 128 G N -0.495 108.308 108.800 0.005 0.000 2.187 128 G HA2 -0.255 3.706 3.960 0.000 0.000 0.261 128 G HA3 -0.255 3.706 3.960 0.000 0.000 0.261 128 G C 0.335 175.240 174.900 0.008 0.000 1.000 128 G CA 0.737 45.841 45.100 0.006 0.000 0.718 128 G HN 0.615 nan 8.290 nan 0.000 0.519 129 V N -3.894 116.026 119.914 0.010 0.000 3.160 129 V HA 1.090 5.210 4.120 0.000 0.000 0.310 129 V C 0.405 176.508 176.094 0.016 0.000 1.181 129 V CA -0.162 62.146 62.300 0.013 0.000 1.047 129 V CB 1.774 33.606 31.823 0.014 0.000 1.068 129 V HN 1.676 nan 8.190 nan 0.000 0.441 130 G N -1.420 107.393 108.800 0.022 0.000 2.600 130 G HA2 0.763 4.723 3.960 0.000 0.000 0.293 130 G HA3 0.763 4.723 3.960 0.000 0.000 0.293 130 G C -0.160 174.764 174.900 0.040 0.000 1.408 130 G CA 0.203 45.318 45.100 0.026 0.000 0.782 130 G HN 1.513 nan 8.290 nan 0.000 0.482 131 G N -1.361 107.466 108.800 0.046 0.000 3.320 131 G HA2 0.461 4.421 3.960 0.000 0.000 0.180 131 G HA3 0.461 4.421 3.960 0.000 0.000 0.180 131 G C -0.142 174.805 174.900 0.079 0.000 1.267 131 G CA 0.180 45.324 45.100 0.074 0.000 0.822 131 G HN 0.603 nan 8.290 nan 0.000 0.681 132 E N -0.433 119.788 120.200 0.034 0.000 2.367 132 E HA 0.526 4.876 4.350 0.000 0.000 0.273 132 E C -1.643 174.938 176.600 -0.032 0.000 0.903 132 E CA -0.714 55.672 56.400 -0.023 0.000 0.764 132 E CB 3.076 32.744 29.700 -0.053 0.000 1.252 132 E HN 0.132 nan 8.360 nan 0.000 0.446 133 L N 4.428 125.615 121.223 -0.060 0.000 2.265 133 L HA 0.274 4.614 4.340 0.000 0.000 0.289 133 L C -0.261 176.580 176.870 -0.048 0.000 1.033 133 L CA -0.446 54.367 54.840 -0.044 0.000 0.814 133 L CB 0.202 42.236 42.059 -0.041 0.000 1.203 133 L HN 0.560 nan 8.230 nan 0.000 0.423 134 I N 3.894 124.444 120.570 -0.033 0.000 5.672 134 I HA 0.166 4.336 4.170 0.000 0.000 0.229 134 I C 1.049 177.152 176.117 -0.024 0.000 0.911 134 I CA 0.258 61.540 61.300 -0.030 0.000 1.682 134 I CB -0.779 37.205 38.000 -0.028 0.000 1.427 134 I HN 0.704 nan 8.210 nan 0.000 0.459 135 C N -0.138 119.150 119.300 -0.021 0.000 3.959 135 C HA 0.694 5.154 4.460 0.000 0.000 0.311 135 C C -0.101 174.889 174.990 -0.000 0.000 3.901 135 C CA -0.512 58.498 59.018 -0.015 0.000 1.701 135 C CB 1.329 29.052 27.740 -0.029 0.000 4.451 135 C HN 0.580 nan 8.230 nan 0.000 0.532 136 E N -0.419 119.786 120.200 0.010 0.000 2.320 136 E HA 0.666 5.016 4.350 0.000 0.000 0.264 136 E C -1.653 174.953 176.600 0.010 0.000 0.923 136 E CA -0.701 55.732 56.400 0.055 0.000 0.796 136 E CB 2.237 32.038 29.700 0.168 0.000 1.262 136 E HN 0.436 nan 8.360 nan 0.000 0.428 137 V N 2.733 122.672 119.914 0.042 0.000 2.465 137 V HA 0.300 4.420 4.120 0.000 0.000 0.263 137 V C -1.042 175.069 176.094 0.028 0.000 0.981 137 V CA -0.639 61.613 62.300 -0.080 0.000 0.838 137 V CB -0.165 31.619 31.823 -0.064 0.000 1.068 137 V HN 0.604 nan 8.190 nan 0.000 0.458 138 W N 0.000 121.167 121.300 -0.221 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.234 57.345 -0.184 0.000 1.226 138 W CB 0.000 29.381 29.460 -0.132 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535