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 1sz9_1_C DATA FIRST_RESID 2 DATA SEQUENCE DHDTEVIVKD FNSILEELTF NSRPIITTLT KLAEENISCA QYFVDAIESR DATA SEQUENCE IEKCMPKQKL YAFYALDSIC KNVGSPYTIY FSRNLFNLYK RTYLLVDNTT DATA SEQUENCE RTKLINMFKL WLNPNDTGLP LFEGSALEKI EQFLIKASAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.020 0.000 2.045 2 D CA 0.000 54.007 54.000 0.012 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 3 H N 2.575 121.632 119.070 -0.022 0.000 2.292 3 H HA -0.197 4.360 4.556 0.001 0.000 0.292 3 H C 1.425 176.746 175.328 -0.012 0.000 1.100 3 H CA 2.823 58.862 56.048 -0.016 0.000 1.238 3 H CB 0.327 30.085 29.762 -0.006 0.000 1.355 3 H HN 0.474 nan 8.280 nan 0.000 0.484 4 D N -0.891 119.500 120.400 -0.015 0.000 2.156 4 D HA -0.218 4.423 4.640 0.002 0.000 0.190 4 D C 2.164 178.409 176.300 -0.092 0.000 0.998 4 D CA 3.083 57.052 54.000 -0.051 0.000 0.842 4 D CB -0.695 40.121 40.800 0.028 0.000 0.974 4 D HN 0.622 nan 8.370 nan 0.000 0.447 5 T N -1.588 112.924 114.554 -0.070 0.000 2.849 5 T HA -0.187 4.164 4.350 0.002 0.000 0.270 5 T C 1.785 176.390 174.700 -0.158 0.000 1.066 5 T CA 1.729 63.770 62.100 -0.098 0.000 1.130 5 T CB -0.212 68.588 68.868 -0.114 0.000 0.864 5 T HN 0.081 nan 8.240 nan 0.000 0.481 6 E N 0.829 120.926 120.200 -0.172 0.000 2.051 6 E HA -0.066 4.285 4.350 0.002 0.000 0.192 6 E C 2.172 178.686 176.600 -0.144 0.000 0.991 6 E CA 1.308 57.604 56.400 -0.174 0.000 0.799 6 E CB -0.832 28.776 29.700 -0.152 0.000 0.748 6 E HN 0.356 nan 8.360 nan 0.000 0.449 7 V N 0.089 119.885 119.914 -0.197 0.000 2.358 7 V HA -0.189 3.932 4.120 0.002 0.000 0.246 7 V C 2.165 178.248 176.094 -0.019 0.000 1.047 7 V CA 1.780 63.999 62.300 -0.135 0.000 1.035 7 V CB -0.315 31.384 31.823 -0.206 0.000 0.658 7 V HN 0.365 nan 8.190 nan 0.000 0.452 8 I N -0.390 120.187 120.570 0.012 0.000 2.163 8 I HA -0.204 3.967 4.170 0.002 0.000 0.243 8 I C 2.453 178.714 176.117 0.239 0.000 1.085 8 I CA 1.833 63.215 61.300 0.137 0.000 1.347 8 I CB -0.452 37.648 38.000 0.167 0.000 1.044 8 I HN 0.214 nan 8.210 nan 0.000 0.408 9 V N 0.834 120.836 119.914 0.147 0.000 2.261 9 V HA -0.308 3.813 4.120 0.002 0.000 0.246 9 V C 2.409 178.623 176.094 0.200 0.000 1.047 9 V CA 1.930 64.341 62.300 0.185 0.000 1.015 9 V CB -0.707 31.064 31.823 -0.087 0.000 0.642 9 V HN 0.382 nan 8.190 nan 0.000 0.446 10 K N -0.282 120.172 120.400 0.089 0.000 2.097 10 K HA -0.213 4.108 4.320 0.002 0.000 0.206 10 K C 1.875 178.539 176.600 0.106 0.000 1.049 10 K CA 1.844 58.179 56.287 0.080 0.000 0.933 10 K CB -0.297 32.219 32.500 0.026 0.000 0.717 10 K HN 0.459 nan 8.250 nan 0.000 0.442 11 D N 0.207 120.676 120.400 0.115 0.000 2.097 11 D HA -0.136 4.505 4.640 0.002 0.000 0.197 11 D C 1.514 177.889 176.300 0.124 0.000 0.984 11 D CA 0.793 54.850 54.000 0.096 0.000 0.826 11 D CB -0.154 40.697 40.800 0.084 0.000 0.973 11 D HN 0.054 nan 8.370 nan 0.000 0.460 12 F N 1.385 121.359 119.950 0.040 0.000 2.126 12 F HA -0.201 4.327 4.527 0.001 0.000 0.299 12 F C 1.986 177.795 175.800 0.016 0.000 1.096 12 F CA 1.262 59.251 58.000 -0.018 0.000 1.255 12 F CB -0.115 38.883 39.000 -0.003 0.000 0.997 12 F HN -0.088 nan 8.300 nan 0.000 0.479 13 N N 0.081 118.976 118.700 0.326 0.000 2.120 13 N HA -0.178 4.563 4.740 0.002 0.000 0.188 13 N C 2.150 177.703 175.510 0.071 0.000 1.024 13 N CA 1.813 54.987 53.050 0.207 0.000 0.852 13 N CB -0.617 37.983 38.487 0.188 0.000 1.003 13 N HN 0.443 nan 8.380 nan 0.000 0.424 14 S N 0.755 116.484 115.700 0.048 0.000 2.387 14 S HA 0.016 4.487 4.470 0.002 0.000 0.226 14 S C 2.158 176.742 174.600 -0.027 0.000 1.026 14 S CA 0.403 58.612 58.200 0.014 0.000 0.972 14 S CB -0.530 62.681 63.200 0.018 0.000 0.814 14 S HN 0.204 nan 8.310 nan 0.000 0.477 15 I N 0.922 121.452 120.570 -0.068 0.000 2.226 15 I HA -0.118 4.053 4.170 0.002 0.000 0.245 15 I C 2.466 178.488 176.117 -0.158 0.000 1.100 15 I CA 0.967 62.193 61.300 -0.124 0.000 1.374 15 I CB -0.334 37.552 38.000 -0.190 0.000 1.057 15 I HN 0.292 nan 8.210 nan 0.000 0.413 16 L N 0.895 122.001 121.223 -0.196 0.000 2.131 16 L HA -0.194 4.147 4.340 0.002 0.000 0.210 16 L C 2.275 179.104 176.870 -0.069 0.000 1.092 16 L CA 1.800 56.538 54.840 -0.171 0.000 0.759 16 L CB -0.662 41.304 42.059 -0.155 0.000 0.903 16 L HN 0.131 nan 8.230 nan 0.000 0.435 17 E N -0.190 119.990 120.200 -0.033 0.000 2.209 17 E HA -0.191 4.160 4.350 0.002 0.000 0.196 17 E C 1.763 178.360 176.600 -0.004 0.000 0.993 17 E CA 1.039 57.438 56.400 -0.002 0.000 0.819 17 E CB -0.043 29.663 29.700 0.010 0.000 0.745 17 E HN 0.505 nan 8.360 nan 0.000 0.477 18 E N -0.312 119.873 120.200 -0.025 0.000 2.489 18 E HA 0.007 4.358 4.350 0.002 0.000 0.193 18 E C 0.390 176.970 176.600 -0.034 0.000 1.057 18 E CA -0.034 56.360 56.400 -0.011 0.000 0.866 18 E CB 0.050 29.739 29.700 -0.017 0.000 0.916 18 E HN 0.297 nan 8.360 nan 0.000 0.500 19 L N 2.955 124.136 121.223 -0.069 0.000 2.416 19 L HA 0.024 4.365 4.340 0.002 0.000 0.243 19 L C 0.953 177.799 176.870 -0.041 0.000 1.373 19 L CA 0.282 55.051 54.840 -0.118 0.000 1.227 19 L CB -0.336 41.672 42.059 -0.085 0.000 1.428 19 L HN 0.039 nan 8.230 nan 0.000 0.425 20 T N -1.670 112.880 114.554 -0.007 0.000 3.086 20 T HA 0.158 4.509 4.350 0.002 0.000 0.250 20 T C 0.111 174.829 174.700 0.029 0.000 1.074 20 T CA -0.313 61.848 62.100 0.101 0.000 0.988 20 T CB -0.087 68.872 68.868 0.153 0.000 0.988 20 T HN 0.330 nan 8.240 nan 0.000 0.530 21 F N -1.571 118.053 119.950 -0.544 0.000 2.831 21 F HA 0.612 5.141 4.527 0.002 0.000 0.318 21 F C -0.906 174.246 175.800 -1.080 0.000 1.174 21 F CA -1.965 55.355 58.000 -1.135 0.000 0.918 21 F CB 0.311 39.004 39.000 -0.511 0.000 1.364 21 F HN -0.269 nan 8.300 nan 0.000 0.475 22 N N 1.423 119.588 118.700 -0.892 0.000 2.892 22 N HA 0.064 4.805 4.740 0.002 0.000 0.300 22 N C -0.757 174.520 175.510 -0.390 0.000 1.211 22 N CA 0.319 53.204 53.050 -0.275 0.000 1.158 22 N CB -0.424 38.177 38.487 0.190 0.000 1.455 22 N HN 0.744 nan 8.380 nan 0.000 0.524 23 S N 2.352 117.566 115.700 -0.811 0.000 2.416 23 S HA 0.240 4.711 4.470 0.002 0.000 0.287 23 S C 1.415 175.854 174.600 -0.269 0.000 1.139 23 S CA -0.665 57.112 58.200 -0.704 0.000 1.058 23 S CB 0.294 62.915 63.200 -0.965 0.000 0.967 23 S HN 0.359 nan 8.310 nan 0.000 0.495 24 R N 4.983 125.410 120.500 -0.123 0.000 2.075 24 R HA 0.015 4.356 4.340 0.002 0.000 0.232 24 R C -0.948 175.310 176.300 -0.070 0.000 1.126 24 R CA 1.165 57.227 56.100 -0.065 0.000 0.963 24 R CB -2.143 28.144 30.300 -0.022 0.000 0.858 24 R HN 0.522 nan 8.270 nan 0.000 0.435 25 P HA -0.078 nan 4.420 nan 0.000 0.215 25 P C 1.551 178.798 177.300 -0.087 0.000 1.153 25 P CA 1.107 64.173 63.100 -0.056 0.000 0.853 25 P CB -0.058 31.623 31.700 -0.032 0.000 0.788 26 I N -1.259 119.234 120.570 -0.129 0.000 2.163 26 I HA -0.211 3.960 4.170 0.002 0.000 0.240 26 I C 2.309 178.327 176.117 -0.165 0.000 1.081 26 I CA 1.428 62.632 61.300 -0.161 0.000 1.353 26 I CB -0.534 37.339 38.000 -0.212 0.000 1.054 26 I HN -0.139 nan 8.210 nan 0.000 0.407 27 I N 0.374 120.858 120.570 -0.144 0.000 2.264 27 I HA -0.302 3.869 4.170 0.002 0.000 0.248 27 I C 2.480 178.544 176.117 -0.089 0.000 1.111 27 I CA 1.563 62.800 61.300 -0.105 0.000 1.382 27 I CB -0.444 37.528 38.000 -0.047 0.000 1.060 27 I HN 0.259 nan 8.210 nan 0.000 0.418 28 T N -0.251 114.258 114.554 -0.075 0.000 2.821 28 T HA -0.129 4.222 4.350 0.002 0.000 0.267 28 T C 1.862 176.522 174.700 -0.067 0.000 1.046 28 T CA 1.833 63.899 62.100 -0.057 0.000 1.139 28 T CB -0.198 68.645 68.868 -0.041 0.000 0.871 28 T HN 0.376 nan 8.240 nan 0.000 0.454 29 T N 2.342 116.842 114.554 -0.090 0.000 2.821 29 T HA 0.112 4.463 4.350 0.002 0.000 0.267 29 T C 1.952 176.571 174.700 -0.135 0.000 1.046 29 T CA 0.710 62.753 62.100 -0.094 0.000 1.139 29 T CB -0.312 68.496 68.868 -0.100 0.000 0.871 29 T HN 0.262 nan 8.240 nan 0.000 0.454 30 L N 0.768 121.862 121.223 -0.216 0.000 2.093 30 L HA -0.085 4.256 4.340 0.002 0.000 0.208 30 L C 2.880 179.679 176.870 -0.118 0.000 1.085 30 L CA 1.060 55.701 54.840 -0.332 0.000 0.755 30 L CB -1.001 40.750 42.059 -0.514 0.000 0.904 30 L HN 0.272 nan 8.230 nan 0.000 0.435 31 T N -0.383 114.117 114.554 -0.090 0.000 2.777 31 T HA -0.171 4.180 4.350 0.002 0.000 0.266 31 T C 1.912 176.591 174.700 -0.034 0.000 1.040 31 T CA 1.230 63.295 62.100 -0.058 0.000 1.141 31 T CB -0.056 68.787 68.868 -0.042 0.000 0.868 31 T HN 0.282 nan 8.240 nan 0.000 0.444 32 K N 0.741 121.127 120.400 -0.025 0.000 2.097 32 K HA 0.070 4.391 4.320 0.002 0.000 0.206 32 K C 2.235 178.856 176.600 0.034 0.000 1.049 32 K CA 0.904 57.195 56.287 0.007 0.000 0.933 32 K CB -0.315 32.186 32.500 0.002 0.000 0.717 32 K HN 0.265 nan 8.250 nan 0.000 0.442 33 L N 0.472 121.702 121.223 0.012 0.000 2.083 33 L HA -0.175 4.166 4.340 0.002 0.000 0.209 33 L C 2.553 179.483 176.870 0.099 0.000 1.083 33 L CA 1.020 55.888 54.840 0.047 0.000 0.752 33 L CB -0.504 41.557 42.059 0.003 0.000 0.899 33 L HN 0.221 nan 8.230 nan 0.000 0.433 34 A N -0.062 122.761 122.820 0.005 0.000 1.933 34 A HA -0.253 4.068 4.320 0.002 0.000 0.218 34 A C 2.182 179.938 177.584 0.286 0.000 1.175 34 A CA 1.912 54.026 52.037 0.129 0.000 0.628 34 A CB -0.391 18.433 19.000 -0.292 0.000 0.814 34 A HN 0.439 nan 8.150 nan 0.000 0.444 35 E N 0.403 120.696 120.200 0.155 0.000 2.072 35 E HA -0.150 4.201 4.350 0.002 0.000 0.190 35 E C 1.720 178.423 176.600 0.172 0.000 0.982 35 E CA 1.580 58.078 56.400 0.164 0.000 0.803 35 E CB -0.240 29.513 29.700 0.090 0.000 0.755 35 E HN 0.706 nan 8.360 nan 0.000 0.453 36 E N -0.377 119.919 120.200 0.160 0.000 2.435 36 E HA 0.028 4.379 4.350 0.002 0.000 0.195 36 E C -0.021 176.685 176.600 0.176 0.000 1.029 36 E CA 0.279 56.765 56.400 0.143 0.000 0.865 36 E CB 0.155 29.924 29.700 0.116 0.000 0.833 36 E HN 0.203 nan 8.360 nan 0.000 0.510 37 N N 0.733 119.593 118.700 0.267 0.000 2.672 37 N HA 0.183 4.924 4.740 0.002 0.000 0.295 37 N C 0.467 176.123 175.510 0.243 0.000 1.924 37 N CA 0.020 53.225 53.050 0.258 0.000 0.851 37 N CB 0.767 39.466 38.487 0.353 0.000 1.281 37 N HN 0.072 nan 8.380 nan 0.000 0.494 38 I N 0.632 121.317 120.570 0.192 0.000 2.567 38 I HA -0.249 3.922 4.170 0.002 0.000 0.257 38 I C 2.110 178.215 176.117 -0.020 0.000 1.184 38 I CA 1.145 62.515 61.300 0.118 0.000 1.451 38 I CB -0.035 38.005 38.000 0.068 0.000 1.089 38 I HN 0.213 nan 8.210 nan 0.000 0.441 39 S N -0.708 114.985 115.700 -0.012 0.000 2.500 39 S HA -0.137 4.334 4.470 0.002 0.000 0.239 39 S C 1.603 176.134 174.600 -0.115 0.000 0.989 39 S CA 0.582 58.752 58.200 -0.051 0.000 0.951 39 S CB -0.704 62.488 63.200 -0.012 0.000 0.759 39 S HN 0.484 nan 8.310 nan 0.000 0.523 40 C N 1.331 120.518 119.300 -0.188 0.000 2.855 40 C HA 0.664 5.125 4.460 0.002 0.000 0.279 40 C C 2.740 177.329 174.990 -0.667 0.000 1.270 40 C CA -0.582 58.211 59.018 -0.376 0.000 1.702 40 C CB -1.470 25.877 27.740 -0.655 0.000 1.949 40 C HN 0.711 nan 8.230 nan 0.000 0.618 41 A N 1.640 124.243 122.820 -0.362 0.000 1.894 41 A HA -0.352 3.969 4.320 0.002 0.000 0.220 41 A C 2.040 179.482 177.584 -0.237 0.000 1.237 41 A CA 2.245 54.152 52.037 -0.217 0.000 0.660 41 A CB -0.705 18.061 19.000 -0.391 0.000 0.835 41 A HN 0.729 nan 8.150 nan 0.000 0.461 42 Q N -1.869 117.663 119.800 -0.446 0.000 2.152 42 Q HA -0.242 4.099 4.340 0.002 0.000 0.206 42 Q C 2.016 177.730 176.000 -0.476 0.000 0.985 42 Q CA 1.994 57.441 55.803 -0.593 0.000 0.863 42 Q CB -0.427 27.827 28.738 -0.807 0.000 0.904 42 Q HN 0.871 nan 8.270 nan 0.000 0.422 43 Y N -0.775 119.329 120.300 -0.327 0.000 2.200 43 Y HA -0.169 4.381 4.550 0.001 0.000 0.290 43 Y C 1.991 177.792 175.900 -0.166 0.000 1.137 43 Y CA 0.663 58.598 58.100 -0.275 0.000 1.163 43 Y CB -0.516 37.718 38.460 -0.376 0.000 0.988 43 Y HN 0.075 nan 8.280 nan 0.000 0.518 44 F N -1.002 118.846 119.950 -0.169 0.000 2.186 44 F HA -0.149 4.379 4.527 0.001 0.000 0.299 44 F C 2.408 178.169 175.800 -0.064 0.000 1.090 44 F CA 0.337 58.058 58.000 -0.465 0.000 1.307 44 F CB -1.463 37.154 39.000 -0.639 0.000 1.019 44 F HN -0.158 nan 8.300 nan 0.000 0.489 45 V N 0.211 120.179 119.914 0.091 0.000 2.295 45 V HA -0.263 3.858 4.120 0.002 0.000 0.246 45 V C 2.115 178.233 176.094 0.040 0.000 1.049 45 V CA 2.079 64.288 62.300 -0.152 0.000 1.024 45 V CB -0.533 31.007 31.823 -0.471 0.000 0.648 45 V HN 0.204 nan 8.190 nan 0.000 0.447 46 D N 0.366 120.775 120.400 0.015 0.000 2.117 46 D HA -0.124 4.517 4.640 0.002 0.000 0.197 46 D C 2.244 178.628 176.300 0.139 0.000 0.987 46 D CA 1.626 55.660 54.000 0.056 0.000 0.829 46 D CB -0.324 40.492 40.800 0.027 0.000 0.961 46 D HN 0.438 nan 8.370 nan 0.000 0.460 47 A N 0.974 123.917 122.820 0.204 0.000 1.883 47 A HA -0.164 4.157 4.320 0.002 0.000 0.217 47 A C 2.402 180.156 177.584 0.284 0.000 1.186 47 A CA 1.031 53.232 52.037 0.273 0.000 0.624 47 A CB -0.756 18.502 19.000 0.429 0.000 0.822 47 A HN 0.189 nan 8.150 nan 0.000 0.444 48 I N -0.668 120.124 120.570 0.370 0.000 2.252 48 I HA -0.220 3.951 4.170 0.002 0.000 0.245 48 I C 2.494 178.727 176.117 0.193 0.000 1.102 48 I CA 1.445 62.940 61.300 0.324 0.000 1.385 48 I CB -0.382 37.914 38.000 0.494 0.000 1.064 48 I HN 0.447 nan 8.210 nan 0.000 0.414 49 E N -0.058 120.281 120.200 0.230 0.000 2.150 49 E HA -0.201 4.151 4.350 0.002 0.000 0.193 49 E C 2.236 178.870 176.600 0.057 0.000 0.985 49 E CA 1.324 57.794 56.400 0.117 0.000 0.814 49 E CB -0.078 29.710 29.700 0.147 0.000 0.752 49 E HN 0.301 nan 8.360 nan 0.000 0.466 50 S N 0.591 116.341 115.700 0.083 0.000 2.383 50 S HA -0.138 4.333 4.470 0.002 0.000 0.227 50 S C 2.033 176.662 174.600 0.049 0.000 1.026 50 S CA 0.795 59.032 58.200 0.061 0.000 0.981 50 S CB 0.005 63.251 63.200 0.076 0.000 0.818 50 S HN 0.051 nan 8.310 nan 0.000 0.472 51 R N 1.156 121.693 120.500 0.062 0.000 2.073 51 R HA 0.076 4.417 4.340 0.002 0.000 0.234 51 R C 2.184 178.488 176.300 0.007 0.000 1.134 51 R CA 1.607 57.732 56.100 0.042 0.000 0.952 51 R CB -1.154 29.178 30.300 0.055 0.000 0.850 51 R HN 0.573 nan 8.270 nan 0.000 0.433 52 I N 1.009 121.560 120.570 -0.031 0.000 2.208 52 I HA -0.251 3.920 4.170 0.002 0.000 0.245 52 I C 2.220 178.317 176.117 -0.033 0.000 1.097 52 I CA 1.320 62.573 61.300 -0.078 0.000 1.363 52 I CB -0.236 37.620 38.000 -0.239 0.000 1.051 52 I HN 0.143 nan 8.210 nan 0.000 0.413 53 E N 0.779 120.967 120.200 -0.019 0.000 2.107 53 E HA -0.171 4.180 4.350 0.002 0.000 0.191 53 E C 2.106 178.707 176.600 0.002 0.000 0.982 53 E CA 1.138 57.535 56.400 -0.006 0.000 0.809 53 E CB 0.039 29.739 29.700 0.001 0.000 0.756 53 E HN 0.389 nan 8.360 nan 0.000 0.459 54 K N 0.310 120.715 120.400 0.009 0.000 2.202 54 K HA 0.013 4.334 4.320 0.002 0.000 0.201 54 K C 1.324 177.932 176.600 0.014 0.000 1.051 54 K CA 0.330 56.624 56.287 0.013 0.000 0.977 54 K CB -0.335 32.178 32.500 0.021 0.000 0.792 54 K HN 0.212 nan 8.250 nan 0.000 0.469 55 C N 1.692 121.001 119.300 0.016 0.000 2.745 55 C HA 0.283 4.744 4.460 0.002 0.000 0.387 55 C C 1.135 176.134 174.990 0.015 0.000 1.312 55 C CA -1.519 57.511 59.018 0.021 0.000 2.204 55 C CB -0.635 27.123 27.740 0.029 0.000 2.686 55 C HN 0.523 nan 8.230 nan 0.000 0.705 56 M N 1.401 121.013 119.600 0.021 0.000 2.245 56 M HA 0.281 4.762 4.480 0.002 0.000 0.344 56 M C -1.836 174.467 176.300 0.004 0.000 1.170 56 M CA -0.701 54.608 55.300 0.014 0.000 1.135 56 M CB -0.423 32.190 32.600 0.021 0.000 1.574 56 M HN 0.363 nan 8.290 nan 0.000 0.452 57 P HA -0.242 nan 4.420 nan 0.000 0.218 57 P C 0.579 177.846 177.300 -0.054 0.000 1.152 57 P CA 2.025 65.103 63.100 -0.036 0.000 0.857 57 P CB -0.195 31.483 31.700 -0.036 0.000 0.787 58 K N -0.717 119.670 120.400 -0.021 0.000 2.487 58 K HA -0.009 4.312 4.320 0.002 0.000 0.192 58 K C 1.280 177.901 176.600 0.035 0.000 1.027 58 K CA 0.807 57.088 56.287 -0.010 0.000 1.054 58 K CB -0.153 32.366 32.500 0.032 0.000 0.824 58 K HN 0.239 nan 8.250 nan 0.000 0.510 59 Q N 0.353 120.174 119.800 0.034 0.000 2.164 59 Q HA 0.172 4.514 4.340 0.002 0.000 0.226 59 Q C 0.946 176.934 176.000 -0.020 0.000 0.813 59 Q CA -0.209 55.679 55.803 0.142 0.000 0.978 59 Q CB 0.751 29.603 28.738 0.190 0.000 1.149 59 Q HN 0.232 nan 8.270 nan 0.000 0.489 60 K N 0.779 121.118 120.400 -0.101 0.000 2.097 60 K HA -0.134 4.187 4.320 0.002 0.000 0.206 60 K C 1.893 178.407 176.600 -0.144 0.000 1.049 60 K CA 0.904 57.144 56.287 -0.079 0.000 0.933 60 K CB -0.012 32.466 32.500 -0.036 0.000 0.717 60 K HN 0.067 nan 8.250 nan 0.000 0.442 61 L N 0.647 121.617 121.223 -0.422 0.000 2.013 61 L HA -0.231 4.110 4.340 0.002 0.000 0.212 61 L C 1.906 178.332 176.870 -0.740 0.000 1.073 61 L CA 1.806 56.249 54.840 -0.661 0.000 0.753 61 L CB -0.546 40.901 42.059 -1.020 0.000 0.890 61 L HN 0.140 nan 8.230 nan 0.000 0.432 62 Y N -0.313 119.821 120.300 -0.276 0.000 2.224 62 Y HA -0.086 4.465 4.550 0.002 0.000 0.289 62 Y C 2.560 178.434 175.900 -0.043 0.000 1.146 62 Y CA 0.898 58.887 58.100 -0.185 0.000 1.182 62 Y CB -1.485 36.901 38.460 -0.123 0.000 0.983 62 Y HN 0.291 nan 8.280 nan 0.000 0.524 63 A N -0.679 122.173 122.820 0.054 0.000 1.969 63 A HA -0.124 4.197 4.320 0.002 0.000 0.218 63 A C 1.950 179.545 177.584 0.020 0.000 1.169 63 A CA 1.075 53.126 52.037 0.024 0.000 0.635 63 A CB -1.102 17.881 19.000 -0.028 0.000 0.810 63 A HN 0.386 nan 8.150 nan 0.000 0.445 64 F N -1.349 118.599 119.950 -0.004 0.000 2.259 64 F HA -0.067 4.461 4.527 0.002 0.000 0.298 64 F C 2.042 177.997 175.800 0.259 0.000 1.088 64 F CA 0.940 58.993 58.000 0.088 0.000 1.358 64 F CB -0.257 38.769 39.000 0.042 0.000 1.040 64 F HN 0.300 nan 8.300 nan 0.000 0.505 65 Y N -0.560 119.886 120.300 0.242 0.000 2.352 65 Y HA -0.046 4.505 4.550 0.002 0.000 0.292 65 Y C 2.415 178.387 175.900 0.120 0.000 1.136 65 Y CA 0.422 58.629 58.100 0.178 0.000 1.227 65 Y CB -1.450 37.099 38.460 0.149 0.000 0.991 65 Y HN 0.038 nan 8.280 nan 0.000 0.545 66 A N -0.073 122.886 122.820 0.232 0.000 1.897 66 A HA -0.102 4.219 4.320 0.002 0.000 0.215 66 A C 2.363 179.997 177.584 0.084 0.000 1.181 66 A CA 1.064 53.164 52.037 0.106 0.000 0.620 66 A CB -1.022 18.001 19.000 0.038 0.000 0.821 66 A HN 0.450 nan 8.150 nan 0.000 0.443 67 L N -0.235 121.009 121.223 0.034 0.000 2.042 67 L HA -0.230 4.111 4.340 0.002 0.000 0.210 67 L C 2.171 179.042 176.870 0.001 0.000 1.076 67 L CA 2.644 57.361 54.840 -0.206 0.000 0.749 67 L CB -0.392 41.365 42.059 -0.503 0.000 0.893 67 L HN 0.519 nan 8.230 nan 0.000 0.432 68 D N -0.957 119.592 120.400 0.249 0.000 2.092 68 D HA -0.257 4.384 4.640 0.002 0.000 0.193 68 D C 2.311 178.724 176.300 0.189 0.000 0.994 68 D CA 1.626 55.845 54.000 0.365 0.000 0.828 68 D CB -0.032 41.048 40.800 0.466 0.000 0.963 68 D HN 0.361 nan 8.370 nan 0.000 0.450 69 S N -0.966 114.810 115.700 0.126 0.000 2.359 69 S HA -0.152 4.319 4.470 0.002 0.000 0.224 69 S C 2.170 176.792 174.600 0.036 0.000 1.035 69 S CA 1.279 59.515 58.200 0.060 0.000 1.018 69 S CB -0.543 62.677 63.200 0.033 0.000 0.876 69 S HN 0.367 nan 8.310 nan 0.000 0.448 70 I N 0.859 121.446 120.570 0.028 0.000 2.208 70 I HA -0.244 3.927 4.170 0.002 0.000 0.245 70 I C 2.548 178.682 176.117 0.029 0.000 1.097 70 I CA 1.167 62.452 61.300 -0.024 0.000 1.363 70 I CB -0.481 37.486 38.000 -0.055 0.000 1.051 70 I HN 0.442 nan 8.210 nan 0.000 0.413 71 C N 0.492 119.847 119.300 0.091 0.000 2.446 71 C HA -0.124 4.337 4.460 0.002 0.000 0.277 71 C C 2.722 177.703 174.990 -0.016 0.000 1.275 71 C CA 0.743 59.803 59.018 0.070 0.000 1.727 71 C CB -0.868 26.882 27.740 0.017 0.000 2.010 71 C HN 0.412 nan 8.230 nan 0.000 0.486 72 K N 0.532 120.934 120.400 0.004 0.000 2.155 72 K HA -0.044 4.277 4.320 0.002 0.000 0.203 72 K C 1.399 178.000 176.600 0.001 0.000 1.052 72 K CA 1.314 57.598 56.287 -0.005 0.000 0.948 72 K CB -0.155 32.364 32.500 0.032 0.000 0.728 72 K HN 0.597 nan 8.250 nan 0.000 0.448 73 N N -0.756 117.951 118.700 0.011 0.000 2.432 73 N HA -0.038 4.703 4.740 0.002 0.000 0.174 73 N C 1.330 176.853 175.510 0.022 0.000 1.037 73 N CA 0.216 53.272 53.050 0.011 0.000 0.892 73 N CB 0.667 39.158 38.487 0.006 0.000 1.049 73 N HN -0.130 nan 8.380 nan 0.000 0.442 74 V N -0.506 119.429 119.914 0.036 0.000 2.690 74 V HA 0.366 4.487 4.120 0.002 0.000 0.240 74 V C 1.416 177.578 176.094 0.112 0.000 1.078 74 V CA 0.989 63.338 62.300 0.083 0.000 1.102 74 V CB -0.525 31.352 31.823 0.091 0.000 0.800 74 V HN 0.461 nan 8.190 nan 0.000 0.479 75 G N 0.464 109.332 108.800 0.114 0.000 2.496 75 G HA2 -0.279 3.682 3.960 0.002 0.000 0.243 75 G HA3 -0.279 3.682 3.960 0.002 0.000 0.243 75 G C 0.251 175.218 174.900 0.112 0.000 1.176 75 G CA 0.098 45.239 45.100 0.067 0.000 0.940 75 G HN 0.780 nan 8.290 nan 0.000 0.573 76 S N 2.131 117.832 115.700 0.001 0.000 2.572 76 S HA 0.486 4.957 4.470 0.002 0.000 0.279 76 S C -0.314 174.195 174.600 -0.152 0.000 1.341 76 S CA 0.203 58.337 58.200 -0.109 0.000 1.043 76 S CB 1.174 64.300 63.200 -0.123 0.000 0.887 76 S HN 0.667 nan 8.310 nan 0.000 0.516 77 P HA 0.095 nan 4.420 nan 0.000 0.257 77 P C 0.289 177.050 177.300 -0.898 0.000 1.281 77 P CA 0.280 62.916 63.100 -0.773 0.000 0.826 77 P CB -0.115 30.947 31.700 -1.064 0.000 1.237 78 Y N 1.542 121.685 120.300 -0.262 0.000 2.181 78 Y HA -0.184 4.367 4.550 0.001 0.000 0.288 78 Y C 2.830 178.824 175.900 0.156 0.000 1.146 78 Y CA 2.181 60.258 58.100 -0.039 0.000 1.164 78 Y CB -1.857 36.733 38.460 0.218 0.000 0.982 78 Y HN 0.065 nan 8.280 nan 0.000 0.515 79 T N -1.338 113.342 114.554 0.209 0.000 2.759 79 T HA -0.208 4.143 4.350 0.002 0.000 0.269 79 T C 1.829 176.650 174.700 0.202 0.000 1.042 79 T CA 1.691 63.888 62.100 0.161 0.000 1.140 79 T CB -0.782 68.031 68.868 -0.091 0.000 0.864 79 T HN 0.326 nan 8.240 nan 0.000 0.455 80 I N -0.286 120.279 120.570 -0.010 0.000 2.162 80 I HA -0.075 4.096 4.170 0.002 0.000 0.238 80 I C 2.573 178.765 176.117 0.124 0.000 1.076 80 I CA 1.286 62.581 61.300 -0.008 0.000 1.353 80 I CB -0.532 37.362 38.000 -0.177 0.000 1.063 80 I HN 0.095 nan 8.210 nan 0.000 0.408 81 Y N 0.684 120.965 120.300 -0.033 0.000 2.097 81 Y HA -0.232 4.319 4.550 0.002 0.000 0.282 81 Y C 2.469 178.349 175.900 -0.035 0.000 1.152 81 Y CA 0.955 58.986 58.100 -0.115 0.000 1.136 81 Y CB -1.520 36.762 38.460 -0.297 0.000 0.975 81 Y HN 0.051 nan 8.280 nan 0.000 0.498 82 F N 0.517 120.621 119.950 0.257 0.000 2.333 82 F HA -0.192 4.336 4.527 0.001 0.000 0.300 82 F C 2.660 178.477 175.800 0.028 0.000 1.083 82 F CA 1.235 59.328 58.000 0.155 0.000 1.395 82 F CB -1.047 38.078 39.000 0.208 0.000 1.056 82 F HN 0.101 nan 8.300 nan 0.000 0.529 83 S N 0.166 116.028 115.700 0.270 0.000 2.419 83 S HA -0.193 4.278 4.470 0.002 0.000 0.233 83 S C 2.055 176.704 174.600 0.083 0.000 1.016 83 S CA 0.714 58.978 58.200 0.107 0.000 0.974 83 S CB -0.485 62.843 63.200 0.213 0.000 0.786 83 S HN 0.375 nan 8.310 nan 0.000 0.492 84 R N 1.999 122.567 120.500 0.112 0.000 2.082 84 R HA 0.033 4.374 4.340 0.002 0.000 0.234 84 R C 1.367 177.719 176.300 0.087 0.000 1.136 84 R CA 1.724 57.875 56.100 0.085 0.000 0.935 84 R CB -0.427 29.912 30.300 0.065 0.000 0.842 84 R HN 0.447 nan 8.270 nan 0.000 0.430 85 N N 0.281 119.038 118.700 0.095 0.000 2.230 85 N HA 0.001 4.742 4.740 0.002 0.000 0.202 85 N C 1.235 176.806 175.510 0.103 0.000 1.119 85 N CA 0.032 53.138 53.050 0.093 0.000 0.851 85 N CB 0.413 38.947 38.487 0.079 0.000 0.990 85 N HN 0.050 nan 8.380 nan 0.000 0.497 86 L N 0.523 121.794 121.223 0.080 0.000 1.990 86 L HA -0.153 4.188 4.340 0.002 0.000 0.213 86 L C 2.028 179.002 176.870 0.173 0.000 1.072 86 L CA 1.582 56.451 54.840 0.049 0.000 0.755 86 L CB -0.757 41.141 42.059 -0.268 0.000 0.889 86 L HN 0.086 nan 8.230 nan 0.000 0.432 87 F N 0.479 120.443 119.950 0.023 0.000 2.069 87 F HA -0.248 4.280 4.527 0.002 0.000 0.298 87 F C 2.231 178.054 175.800 0.039 0.000 1.113 87 F CA 2.297 60.310 58.000 0.023 0.000 1.214 87 F CB -0.831 38.158 39.000 -0.018 0.000 0.978 87 F HN 0.279 nan 8.300 nan 0.000 0.474 88 N N 0.024 118.563 118.700 -0.268 0.000 2.069 88 N HA -0.214 4.527 4.740 0.002 0.000 0.191 88 N C 1.752 177.138 175.510 -0.207 0.000 1.031 88 N CA 1.239 54.070 53.050 -0.365 0.000 0.852 88 N CB -0.302 38.119 38.487 -0.110 0.000 1.018 88 N HN 0.189 nan 8.380 nan 0.000 0.423 89 L N 0.213 121.429 121.223 -0.011 0.000 2.046 89 L HA -0.175 4.166 4.340 0.002 0.000 0.208 89 L C 1.991 179.014 176.870 0.255 0.000 1.077 89 L CA 1.530 56.432 54.840 0.102 0.000 0.747 89 L CB -0.945 41.186 42.059 0.120 0.000 0.896 89 L HN 0.248 nan 8.230 nan 0.000 0.432 90 Y N 0.306 120.708 120.300 0.169 0.000 2.133 90 Y HA -0.279 4.272 4.550 0.002 0.000 0.287 90 Y C 2.760 178.536 175.900 -0.208 0.000 1.134 90 Y CA 2.276 60.410 58.100 0.057 0.000 1.133 90 Y CB -0.140 38.346 38.460 0.043 0.000 0.987 90 Y HN 0.128 nan 8.280 nan 0.000 0.502 91 K N -0.159 120.033 120.400 -0.347 0.000 2.009 91 K HA -0.267 4.054 4.320 0.002 0.000 0.210 91 K C 2.176 178.531 176.600 -0.409 0.000 1.049 91 K CA 1.833 57.646 56.287 -0.791 0.000 0.929 91 K CB -0.146 31.593 32.500 -1.268 0.000 0.714 91 K HN 0.114 nan 8.250 nan 0.000 0.440 92 R N 0.267 120.596 120.500 -0.284 0.000 2.091 92 R HA -0.079 4.262 4.340 0.002 0.000 0.238 92 R C 2.343 178.600 176.300 -0.072 0.000 1.136 92 R CA 2.028 58.046 56.100 -0.137 0.000 0.959 92 R CB -1.082 29.158 30.300 -0.100 0.000 0.856 92 R HN 0.320 nan 8.270 nan 0.000 0.437 93 T N -0.204 114.314 114.554 -0.061 0.000 2.777 93 T HA -0.164 4.187 4.350 0.002 0.000 0.266 93 T C 1.425 176.065 174.700 -0.100 0.000 1.040 93 T CA 1.414 63.485 62.100 -0.048 0.000 1.141 93 T CB -0.470 68.424 68.868 0.043 0.000 0.868 93 T HN 0.254 nan 8.240 nan 0.000 0.444 94 Y N 1.689 121.818 120.300 -0.285 0.000 2.165 94 Y HA -0.077 4.474 4.550 0.002 0.000 0.286 94 Y C 1.975 177.839 175.900 -0.060 0.000 1.155 94 Y CA 1.082 59.058 58.100 -0.207 0.000 1.164 94 Y CB -0.473 37.908 38.460 -0.131 0.000 0.978 94 Y HN 0.139 nan 8.280 nan 0.000 0.513 95 L N -0.601 120.744 121.223 0.204 0.000 2.141 95 L HA -0.206 4.135 4.340 0.002 0.000 0.209 95 L C 1.936 178.823 176.870 0.029 0.000 1.094 95 L CA 1.011 55.945 54.840 0.158 0.000 0.763 95 L CB -0.427 41.702 42.059 0.117 0.000 0.908 95 L HN 0.254 nan 8.230 nan 0.000 0.437 96 L N -0.280 120.931 121.223 -0.019 0.000 2.591 96 L HA 0.081 4.422 4.340 0.002 0.000 0.228 96 L C 0.509 177.332 176.870 -0.078 0.000 1.133 96 L CA -0.290 54.525 54.840 -0.041 0.000 0.880 96 L CB -0.101 41.936 42.059 -0.036 0.000 1.033 96 L HN 0.108 nan 8.230 nan 0.000 0.450 97 V N -3.974 115.861 119.914 -0.132 0.000 3.019 97 V HA 0.497 4.618 4.120 0.002 0.000 0.317 97 V C -0.426 175.557 176.094 -0.184 0.000 1.094 97 V CA -1.289 60.911 62.300 -0.167 0.000 1.000 97 V CB 1.627 33.316 31.823 -0.224 0.000 1.060 97 V HN 0.179 nan 8.190 nan 0.000 0.443 98 D N 1.611 121.919 120.400 -0.153 0.000 2.369 98 D HA 0.084 4.725 4.640 0.002 0.000 0.241 98 D C 0.796 176.990 176.300 -0.177 0.000 1.271 98 D CA -0.104 53.817 54.000 -0.132 0.000 0.942 98 D CB 0.122 40.867 40.800 -0.092 0.000 1.129 98 D HN 0.463 nan 8.370 nan 0.000 0.476 99 N N -0.476 118.144 118.700 -0.134 0.000 2.188 99 N HA -0.118 4.623 4.740 0.002 0.000 0.184 99 N C 1.620 177.054 175.510 -0.126 0.000 1.018 99 N CA 1.214 54.183 53.050 -0.135 0.000 0.858 99 N CB -0.597 37.843 38.487 -0.078 0.000 0.989 99 N HN 0.506 nan 8.380 nan 0.000 0.426 100 T N 0.621 115.116 114.554 -0.098 0.000 2.777 100 T HA -0.066 4.285 4.350 0.002 0.000 0.266 100 T C 1.889 176.525 174.700 -0.107 0.000 1.040 100 T CA 1.450 63.504 62.100 -0.076 0.000 1.141 100 T CB -0.359 68.481 68.868 -0.048 0.000 0.868 100 T HN 0.303 nan 8.240 nan 0.000 0.444 101 T N 1.844 116.305 114.554 -0.155 0.000 2.821 101 T HA -0.026 4.325 4.350 0.002 0.000 0.267 101 T C 2.114 176.658 174.700 -0.260 0.000 1.046 101 T CA 0.820 62.795 62.100 -0.209 0.000 1.139 101 T CB -0.118 68.604 68.868 -0.243 0.000 0.871 101 T HN 0.368 nan 8.240 nan 0.000 0.454 102 R N 0.633 120.930 120.500 -0.338 0.000 2.096 102 R HA -0.044 4.297 4.340 0.002 0.000 0.235 102 R C 2.671 178.878 176.300 -0.154 0.000 1.127 102 R CA 1.460 57.274 56.100 -0.477 0.000 0.968 102 R CB -0.625 29.218 30.300 -0.762 0.000 0.861 102 R HN 0.300 nan 8.270 nan 0.000 0.440 103 T N 1.142 115.638 114.554 -0.096 0.000 2.737 103 T HA -0.108 4.243 4.350 0.002 0.000 0.265 103 T C 1.627 176.330 174.700 0.004 0.000 1.038 103 T CA 1.238 63.330 62.100 -0.013 0.000 1.144 103 T CB -0.014 68.844 68.868 -0.016 0.000 0.866 103 T HN 0.264 nan 8.240 nan 0.000 0.434 104 K N 0.717 121.104 120.400 -0.021 0.000 2.097 104 K HA 0.077 4.398 4.320 0.002 0.000 0.206 104 K C 2.208 178.813 176.600 0.007 0.000 1.049 104 K CA 0.865 57.163 56.287 0.019 0.000 0.933 104 K CB -0.286 32.235 32.500 0.036 0.000 0.717 104 K HN 0.290 nan 8.250 nan 0.000 0.442 105 L N 0.738 121.923 121.223 -0.062 0.000 2.141 105 L HA -0.154 4.187 4.340 0.002 0.000 0.209 105 L C 2.269 179.207 176.870 0.114 0.000 1.094 105 L CA 0.994 55.783 54.840 -0.085 0.000 0.763 105 L CB -0.332 41.579 42.059 -0.248 0.000 0.908 105 L HN 0.184 nan 8.230 nan 0.000 0.437 106 I N -0.230 120.436 120.570 0.161 0.000 2.252 106 I HA -0.249 3.922 4.170 0.002 0.000 0.245 106 I C 2.140 178.342 176.117 0.142 0.000 1.102 106 I CA 0.959 62.389 61.300 0.217 0.000 1.385 106 I CB -0.355 37.757 38.000 0.187 0.000 1.064 106 I HN 0.322 nan 8.210 nan 0.000 0.414 107 N N 0.797 119.533 118.700 0.060 0.000 2.166 107 N HA -0.209 4.532 4.740 0.002 0.000 0.186 107 N C 1.825 177.289 175.510 -0.077 0.000 1.019 107 N CA 1.333 54.387 53.050 0.007 0.000 0.856 107 N CB -0.355 38.135 38.487 0.005 0.000 0.993 107 N HN 0.359 nan 8.380 nan 0.000 0.426 108 M N -0.512 119.011 119.600 -0.127 0.000 2.117 108 M HA -0.159 4.322 4.480 0.002 0.000 0.262 108 M C 1.938 177.799 176.300 -0.732 0.000 1.065 108 M CA 1.426 56.520 55.300 -0.344 0.000 1.114 108 M CB -0.160 32.268 32.600 -0.287 0.000 1.361 108 M HN 0.088 nan 8.290 nan 0.000 0.408 109 F N 1.288 120.810 119.950 -0.713 0.000 2.186 109 F HA -0.169 4.359 4.527 0.002 0.000 0.299 109 F C 1.957 177.663 175.800 -0.156 0.000 1.090 109 F CA 1.489 59.123 58.000 -0.611 0.000 1.307 109 F CB -0.310 38.473 39.000 -0.361 0.000 1.019 109 F HN 0.027 nan 8.300 nan 0.000 0.489 110 K N 0.292 120.514 120.400 -0.295 0.000 2.026 110 K HA -0.126 4.195 4.320 0.002 0.000 0.208 110 K C 2.020 178.485 176.600 -0.226 0.000 1.048 110 K CA 1.084 57.197 56.287 -0.289 0.000 0.929 110 K CB -1.035 31.418 32.500 -0.077 0.000 0.713 110 K HN 0.294 nan 8.250 nan 0.000 0.439 111 L N -0.213 120.916 121.223 -0.157 0.000 2.265 111 L HA -0.130 4.211 4.340 0.002 0.000 0.215 111 L C 1.993 178.906 176.870 0.072 0.000 1.117 111 L CA 1.185 55.992 54.840 -0.054 0.000 0.782 111 L CB -0.776 41.254 42.059 -0.048 0.000 0.914 111 L HN 0.246 nan 8.230 nan 0.000 0.441 112 W N -0.731 120.502 121.300 -0.113 0.000 2.519 112 W HA -0.011 4.650 4.660 0.002 0.000 0.266 112 W C 2.177 178.609 176.519 -0.144 0.000 1.253 112 W CA 0.379 57.684 57.345 -0.067 0.000 1.274 112 W CB -0.742 28.762 29.460 0.073 0.000 1.114 112 W HN 0.152 nan 8.180 nan 0.000 0.596 113 L N -0.222 120.977 121.223 -0.041 0.000 2.217 113 L HA -0.080 4.261 4.340 0.002 0.000 0.211 113 L C 0.731 177.578 176.870 -0.038 0.000 1.107 113 L CA 1.152 55.938 54.840 -0.089 0.000 0.783 113 L CB -0.554 41.390 42.059 -0.192 0.000 0.919 113 L HN -0.133 nan 8.230 nan 0.000 0.442 114 N N -0.075 118.609 118.700 -0.026 0.000 2.711 114 N HA 0.167 4.908 4.740 0.002 0.000 0.263 114 N C -2.673 172.834 175.510 -0.005 0.000 1.667 114 N CA -1.673 51.366 53.050 -0.018 0.000 0.785 114 N CB 0.838 39.311 38.487 -0.024 0.000 1.231 114 N HN -0.138 nan 8.380 nan 0.000 0.503 115 P HA 0.164 nan 4.420 nan 0.000 0.271 115 P C -0.589 176.707 177.300 -0.006 0.000 1.220 115 P CA 0.368 63.475 63.100 0.011 0.000 0.768 115 P CB 0.358 32.055 31.700 -0.005 0.000 0.848 116 N N 1.351 120.050 118.700 -0.002 0.000 2.693 116 N HA -0.264 4.477 4.740 0.002 0.000 0.249 116 N C 0.060 175.564 175.510 -0.010 0.000 1.119 116 N CA 1.092 54.138 53.050 -0.007 0.000 0.717 116 N CB -1.639 36.843 38.487 -0.009 0.000 1.071 116 N HN 0.613 nan 8.380 nan 0.000 0.555 117 D N -2.063 118.331 120.400 -0.010 0.000 2.751 117 D HA -0.194 4.447 4.640 0.002 0.000 0.233 117 D C 0.981 177.274 176.300 -0.012 0.000 1.149 117 D CA 1.696 55.690 54.000 -0.011 0.000 0.682 117 D CB -1.010 39.785 40.800 -0.009 0.000 1.068 117 D HN 0.628 nan 8.370 nan 0.000 0.429 118 T N -3.858 110.687 114.554 -0.015 0.000 3.067 118 T HA 0.330 4.681 4.350 0.002 0.000 0.261 118 T C 1.991 176.681 174.700 -0.017 0.000 1.110 118 T CA 0.817 62.907 62.100 -0.017 0.000 1.113 118 T CB 0.220 69.074 68.868 -0.024 0.000 0.917 118 T HN 1.134 nan 8.240 nan 0.000 0.499 119 G N 1.189 109.979 108.800 -0.017 0.000 2.143 119 G HA2 -0.195 3.766 3.960 0.002 0.000 0.248 119 G HA3 -0.195 3.766 3.960 0.002 0.000 0.248 119 G C -0.178 174.712 174.900 -0.017 0.000 0.991 119 G CA 0.282 45.373 45.100 -0.015 0.000 0.689 119 G HN 0.645 nan 8.290 nan 0.000 0.522 120 L N 0.252 121.461 121.223 -0.023 0.000 2.376 120 L HA 0.457 4.798 4.340 0.002 0.000 0.275 120 L C -2.214 174.634 176.870 -0.037 0.000 0.987 120 L CA -2.405 52.419 54.840 -0.027 0.000 0.828 120 L CB 2.321 44.361 42.059 -0.032 0.000 1.249 120 L HN -0.185 nan 8.230 nan 0.000 0.409 121 P HA -0.090 nan 4.420 nan 0.000 0.263 121 P C 0.467 177.711 177.300 -0.094 0.000 1.175 121 P CA -0.155 62.931 63.100 -0.023 0.000 0.761 121 P CB 0.681 32.392 31.700 0.018 0.000 0.794 122 L N 3.641 124.758 121.223 -0.177 0.000 2.141 122 L HA 0.100 4.441 4.340 0.002 0.000 0.209 122 L C 0.153 176.569 176.870 -0.757 0.000 1.094 122 L CA 1.652 56.199 54.840 -0.489 0.000 0.763 122 L CB -0.451 41.202 42.059 -0.678 0.000 0.908 122 L HN 0.189 nan 8.230 nan 0.000 0.437 123 F N -0.267 119.627 119.950 -0.094 0.000 2.507 123 F HA 0.455 4.983 4.527 0.002 0.000 0.325 123 F C 0.490 176.274 175.800 -0.026 0.000 1.116 123 F CA -0.999 56.957 58.000 -0.074 0.000 0.930 123 F CB 1.095 40.025 39.000 -0.118 0.000 1.146 123 F HN -0.147 nan 8.300 nan 0.000 0.447 124 E N 1.039 121.318 120.200 0.131 0.000 2.280 124 E HA 0.689 5.040 4.350 0.002 0.000 0.264 124 E C 0.308 176.968 176.600 0.099 0.000 1.064 124 E CA -0.371 56.078 56.400 0.083 0.000 0.900 124 E CB 1.658 31.383 29.700 0.041 0.000 1.123 124 E HN 0.868 nan 8.360 nan 0.000 0.418 125 G N 0.376 109.217 108.800 0.068 0.000 2.500 125 G HA2 -0.252 3.709 3.960 0.002 0.000 0.209 125 G HA3 -0.252 3.709 3.960 0.002 0.000 0.209 125 G C 0.423 175.353 174.900 0.049 0.000 1.283 125 G CA -0.084 45.050 45.100 0.056 0.000 0.960 125 G HN 0.573 nan 8.290 nan 0.000 0.528 126 S N -0.225 115.492 115.700 0.028 0.000 2.528 126 S HA 0.440 4.911 4.470 0.002 0.000 0.219 126 S C 2.511 177.105 174.600 -0.010 0.000 0.985 126 S CA 1.364 59.562 58.200 -0.002 0.000 0.914 126 S CB 0.147 63.325 63.200 -0.035 0.000 0.776 126 S HN 2.135 nan 8.310 nan 0.000 0.526 127 A N 3.087 125.926 122.820 0.031 0.000 1.869 127 A HA -0.070 4.251 4.320 0.002 0.000 0.218 127 A C 2.205 179.842 177.584 0.089 0.000 1.203 127 A CA 1.868 53.935 52.037 0.050 0.000 0.638 127 A CB -1.125 17.888 19.000 0.022 0.000 0.831 127 A HN 0.541 nan 8.150 nan 0.000 0.450 128 L N -0.237 121.084 121.223 0.162 0.000 2.083 128 L HA -0.235 4.106 4.340 0.002 0.000 0.209 128 L C 2.789 179.809 176.870 0.250 0.000 1.083 128 L CA 1.835 56.864 54.840 0.316 0.000 0.752 128 L CB -0.796 41.465 42.059 0.336 0.000 0.899 128 L HN 0.766 nan 8.230 nan 0.000 0.433 129 E N 0.607 120.878 120.200 0.119 0.000 2.072 129 E HA -0.245 4.106 4.350 0.002 0.000 0.191 129 E C 2.022 178.604 176.600 -0.030 0.000 0.985 129 E CA 1.006 57.443 56.400 0.061 0.000 0.801 129 E CB -0.217 29.496 29.700 0.021 0.000 0.750 129 E HN 0.400 nan 8.360 nan 0.000 0.452 130 K N 0.610 120.923 120.400 -0.143 0.000 2.057 130 K HA -0.085 4.236 4.320 0.002 0.000 0.207 130 K C 2.247 178.713 176.600 -0.222 0.000 1.049 130 K CA 1.647 57.694 56.287 -0.400 0.000 0.931 130 K CB -0.194 31.765 32.500 -0.901 0.000 0.714 130 K HN 0.204 nan 8.250 nan 0.000 0.440 131 I N 0.934 121.492 120.570 -0.020 0.000 2.226 131 I HA -0.268 3.903 4.170 0.002 0.000 0.245 131 I C 2.571 178.554 176.117 -0.222 0.000 1.100 131 I CA 1.209 62.505 61.300 -0.006 0.000 1.374 131 I CB -0.214 37.612 38.000 -0.289 0.000 1.057 131 I HN 0.290 nan 8.210 nan 0.000 0.413 132 E N 0.862 120.943 120.200 -0.198 0.000 2.051 132 E HA -0.283 4.069 4.350 0.002 0.000 0.192 132 E C 2.202 178.760 176.600 -0.071 0.000 0.991 132 E CA 1.376 57.693 56.400 -0.138 0.000 0.799 132 E CB 0.028 29.823 29.700 0.159 0.000 0.748 132 E HN 0.520 nan 8.360 nan 0.000 0.449 133 Q N -0.485 119.299 119.800 -0.027 0.000 2.124 133 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 133 Q C 2.042 178.042 176.000 0.000 0.000 0.977 133 Q CA 1.575 57.367 55.803 -0.018 0.000 0.850 133 Q CB -0.276 28.445 28.738 -0.028 0.000 0.901 133 Q HN 0.353 nan 8.270 nan 0.000 0.429 134 F N 1.062 120.972 119.950 -0.067 0.000 2.134 134 F HA -0.155 4.373 4.527 0.002 0.000 0.299 134 F C 1.659 177.371 175.800 -0.148 0.000 1.097 134 F CA 1.194 59.173 58.000 -0.035 0.000 1.264 134 F CB -0.104 38.965 39.000 0.114 0.000 1.001 134 F HN -0.051 nan 8.300 nan 0.000 0.479 135 L N -0.135 120.866 121.223 -0.370 0.000 2.141 135 L HA -0.185 4.156 4.340 0.002 0.000 0.209 135 L C 2.485 179.155 176.870 -0.334 0.000 1.094 135 L CA 1.000 55.551 54.840 -0.483 0.000 0.763 135 L CB -0.593 41.274 42.059 -0.320 0.000 0.908 135 L HN 0.221 nan 8.230 nan 0.000 0.437 136 I N -0.209 120.234 120.570 -0.212 0.000 2.179 136 I HA -0.270 3.901 4.170 0.002 0.000 0.242 136 I C 2.429 178.452 176.117 -0.157 0.000 1.088 136 I CA 1.151 62.372 61.300 -0.132 0.000 1.357 136 I CB -0.226 37.731 38.000 -0.072 0.000 1.051 136 I HN 0.204 nan 8.210 nan 0.000 0.409 137 K N 0.913 121.198 120.400 -0.192 0.000 2.211 137 K HA -0.019 4.302 4.320 0.002 0.000 0.203 137 K C 2.038 178.498 176.600 -0.232 0.000 1.050 137 K CA 1.325 57.511 56.287 -0.169 0.000 0.945 137 K CB -0.515 31.907 32.500 -0.129 0.000 0.732 137 K HN 0.312 nan 8.250 nan 0.000 0.451 138 A N 0.929 123.503 122.820 -0.411 0.000 2.014 138 A HA -0.039 4.282 4.320 0.002 0.000 0.218 138 A C 2.220 179.688 177.584 -0.192 0.000 1.163 138 A CA 1.238 53.035 52.037 -0.400 0.000 0.652 138 A CB -0.342 18.190 19.000 -0.779 0.000 0.808 138 A HN 0.192 nan 8.150 nan 0.000 0.449 139 S N 0.074 115.672 115.700 -0.169 0.000 2.500 139 S HA 0.162 4.633 4.470 0.002 0.000 0.239 139 S C 1.098 175.662 174.600 -0.059 0.000 0.989 139 S CA 0.463 58.614 58.200 -0.082 0.000 0.951 139 S CB -0.471 62.689 63.200 -0.067 0.000 0.759 139 S HN 0.710 nan 8.310 nan 0.000 0.523 140 A N 1.442 124.218 122.820 -0.073 0.000 2.476 140 A HA 0.638 4.959 4.320 0.002 0.000 0.275 140 A C 0.371 177.935 177.584 -0.033 0.000 1.133 140 A CA 0.271 52.279 52.037 -0.048 0.000 0.797 140 A CB -0.292 18.677 19.000 -0.052 0.000 1.081 140 A HN 0.493 nan 8.150 nan 0.000 0.510 141 A N 0.000 122.807 122.820 -0.021 0.000 2.254 141 A HA 0.000 4.321 4.320 0.002 0.000 0.244 141 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 141 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486