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 2qbh_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.002 0.000 0.687 3 R N 1.539 122.041 120.500 0.003 0.000 2.341 3 R HA -0.010 4.330 4.340 0.000 0.000 0.213 3 R C 0.242 176.544 176.300 0.003 0.000 1.082 3 R CA 0.550 56.652 56.100 0.003 0.000 1.017 3 R CB -0.200 30.102 30.300 0.003 0.000 0.860 3 R HN 0.116 nan 8.270 nan 0.000 0.473 4 R N 0.219 120.721 120.500 0.003 0.000 2.862 4 R HA -0.095 4.245 4.340 0.000 0.000 0.267 4 R C 0.014 176.317 176.300 0.004 0.000 0.995 4 R CA 1.088 57.190 56.100 0.003 0.000 1.140 4 R CB 0.519 30.821 30.300 0.003 0.000 1.031 4 R HN 0.030 nan 8.270 nan 0.000 0.459 5 V N 1.439 121.355 119.914 0.004 0.000 3.301 5 V HA 0.195 4.315 4.120 0.000 0.000 0.477 5 V C 0.611 176.707 176.094 0.004 0.000 1.564 5 V CA -0.376 61.926 62.300 0.004 0.000 1.946 5 V CB -0.593 31.232 31.823 0.004 0.000 1.281 5 V HN 0.645 nan 8.190 nan 0.000 0.655 6 I N 0.914 121.486 120.570 0.004 0.000 2.170 6 I HA 0.679 4.849 4.170 0.000 0.000 0.208 6 I C 2.150 178.270 176.117 0.004 0.000 1.047 6 I CA 1.921 63.223 61.300 0.004 0.000 1.354 6 I CB -1.319 36.684 38.000 0.004 0.000 1.139 6 I HN 0.707 nan 8.210 nan 0.000 0.397 7 G N -1.317 107.485 108.800 0.005 0.000 3.532 7 G HA2 -0.034 3.926 3.960 0.000 0.000 0.196 7 G HA3 -0.034 3.926 3.960 0.000 0.000 0.196 7 G C 0.023 174.926 174.900 0.005 0.000 2.074 7 G CA 0.273 45.376 45.100 0.005 0.000 1.323 7 G HN 0.734 nan 8.290 nan 0.000 0.439 8 Q N 0.111 119.914 119.800 0.005 0.000 2.518 8 Q HA 0.360 4.700 4.340 0.000 0.000 0.254 8 Q C -1.423 174.581 176.000 0.007 0.000 0.962 8 Q CA -0.632 55.174 55.803 0.006 0.000 0.982 8 Q CB 1.753 30.495 28.738 0.007 0.000 1.516 8 Q HN 0.533 nan 8.270 nan 0.000 0.426 9 R N 3.605 124.109 120.500 0.007 0.000 2.210 9 R HA 0.210 4.550 4.340 0.000 0.000 0.338 9 R C -0.552 175.753 176.300 0.009 0.000 1.062 9 R CA -0.263 55.841 56.100 0.007 0.000 0.902 9 R CB 0.626 30.930 30.300 0.006 0.000 1.050 9 R HN 0.432 nan 8.270 nan 0.000 0.461 10 K N 4.287 124.692 120.400 0.009 0.000 2.472 10 K HA -0.000 4.320 4.320 0.000 0.000 0.280 10 K C -0.686 175.921 176.600 0.013 0.000 1.028 10 K CA 0.268 56.562 56.287 0.011 0.000 1.045 10 K CB 0.291 32.797 32.500 0.011 0.000 0.902 10 K HN 0.406 nan 8.250 nan 0.000 0.478 11 I N 4.127 124.707 120.570 0.016 0.000 2.525 11 I HA 0.185 4.355 4.170 0.000 0.000 0.301 11 I C -0.209 175.920 176.117 0.021 0.000 0.992 11 I CA -0.898 60.413 61.300 0.018 0.000 1.162 11 I CB 1.131 39.143 38.000 0.021 0.000 1.332 11 I HN 0.405 nan 8.210 nan 0.000 0.458 12 L N 7.457 128.694 121.223 0.022 0.000 2.462 12 L HA 0.275 4.615 4.340 0.000 0.000 0.272 12 L C -1.894 174.996 176.870 0.033 0.000 1.166 12 L CA -1.144 53.711 54.840 0.025 0.000 0.880 12 L CB 0.181 42.255 42.059 0.024 0.000 1.142 12 L HN 0.480 nan 8.230 nan 0.000 0.473 13 P HA -0.056 nan 4.420 nan 0.000 0.269 13 P C -0.679 176.658 177.300 0.061 0.000 1.211 13 P CA -0.306 62.821 63.100 0.043 0.000 0.781 13 P CB 0.489 32.212 31.700 0.038 0.000 0.877 14 D N 2.020 122.470 120.400 0.083 0.000 2.586 14 D HA -0.060 4.580 4.640 0.000 0.000 0.234 14 D C -0.923 175.454 176.300 0.128 0.000 1.132 14 D CA -0.744 53.338 54.000 0.137 0.000 0.860 14 D CB 0.395 41.311 40.800 0.193 0.000 1.159 14 D HN 0.236 nan 8.370 nan 0.000 0.490 15 P HA -0.118 nan 4.420 nan 0.000 0.237 15 P C 0.596 177.874 177.300 -0.038 0.000 1.178 15 P CA 0.818 63.956 63.100 0.064 0.000 0.766 15 P CB 0.372 32.125 31.700 0.088 0.000 0.876 16 K N -1.769 118.604 120.400 -0.046 0.000 2.481 16 K HA 0.190 4.510 4.320 0.000 0.000 0.210 16 K C 0.235 176.470 176.600 -0.609 0.000 1.161 16 K CA 0.014 56.055 56.287 -0.411 0.000 1.023 16 K CB 0.786 32.779 32.500 -0.845 0.000 0.971 16 K HN 0.047 nan 8.250 nan 0.000 0.577 17 F N -0.243 119.724 119.950 0.028 0.000 2.974 17 F HA 0.224 4.751 4.527 0.000 0.000 0.357 17 F C 0.681 176.482 175.800 0.002 0.000 1.114 17 F CA 0.012 58.019 58.000 0.011 0.000 1.099 17 F CB 1.294 40.305 39.000 0.017 0.000 1.205 17 F HN 0.053 nan 8.300 nan 0.000 0.535 18 G N 2.744 111.624 108.800 0.135 0.000 2.334 18 G HA2 -0.118 3.842 3.960 0.000 0.000 0.279 18 G HA3 -0.118 3.842 3.960 0.000 0.000 0.279 18 G C -0.128 174.823 174.900 0.085 0.000 0.918 18 G CA 0.781 45.932 45.100 0.085 0.000 1.314 18 G HN 0.619 nan 8.290 nan 0.000 0.463 19 S N -0.542 115.206 115.700 0.081 0.000 2.750 19 S HA 0.524 4.994 4.470 0.000 0.000 0.276 19 S C 0.617 175.236 174.600 0.031 0.000 1.165 19 S CA -0.050 58.177 58.200 0.045 0.000 1.047 19 S CB 1.809 65.019 63.200 0.018 0.000 1.056 19 S HN 0.381 nan 8.310 nan 0.000 0.481 20 E N 1.886 122.105 120.200 0.032 0.000 2.147 20 E HA -0.228 4.122 4.350 0.000 0.000 0.199 20 E C 1.833 178.455 176.600 0.037 0.000 1.005 20 E CA 2.076 58.496 56.400 0.033 0.000 0.810 20 E CB -0.679 29.039 29.700 0.030 0.000 0.736 20 E HN 0.855 nan 8.360 nan 0.000 0.460 21 L N -0.731 120.512 121.223 0.035 0.000 1.955 21 L HA -0.209 4.131 4.340 0.000 0.000 0.213 21 L C 2.456 179.349 176.870 0.039 0.000 1.072 21 L CA 1.504 56.381 54.840 0.061 0.000 0.755 21 L CB -0.967 41.142 42.059 0.083 0.000 0.888 21 L HN 0.017 nan 8.230 nan 0.000 0.432 22 L N 0.400 121.560 121.223 -0.105 0.000 2.079 22 L HA -0.190 4.150 4.340 0.000 0.000 0.210 22 L C 3.122 179.989 176.870 -0.005 0.000 1.081 22 L CA 1.113 55.815 54.840 -0.231 0.000 0.752 22 L CB -0.875 40.977 42.059 -0.345 0.000 0.896 22 L HN 0.459 nan 8.230 nan 0.000 0.433 23 A N 0.482 123.317 122.820 0.024 0.000 1.852 23 A HA -0.356 3.964 4.320 0.000 0.000 0.217 23 A C 2.355 179.976 177.584 0.062 0.000 1.215 23 A CA 2.527 54.593 52.037 0.049 0.000 0.641 23 A CB -0.730 18.297 19.000 0.045 0.000 0.838 23 A HN 0.345 nan 8.150 nan 0.000 0.450 24 K N -1.806 118.636 120.400 0.070 0.000 2.160 24 K HA -0.188 4.132 4.320 0.000 0.000 0.206 24 K C 1.740 178.387 176.600 0.079 0.000 1.047 24 K CA 1.688 58.012 56.287 0.062 0.000 0.930 24 K CB -0.324 32.212 32.500 0.061 0.000 0.720 24 K HN 0.477 nan 8.250 nan 0.000 0.450 25 F N 0.727 120.670 119.950 -0.012 0.000 2.102 25 F HA -0.190 4.337 4.527 0.000 0.000 0.298 25 F C 1.848 177.624 175.800 -0.040 0.000 1.105 25 F CA 1.583 59.583 58.000 -0.000 0.000 1.239 25 F CB -0.289 38.720 39.000 0.016 0.000 0.991 25 F HN -0.066 nan 8.300 nan 0.000 0.474 26 V N -1.057 118.918 119.914 0.101 0.000 3.078 26 V HA -0.159 3.961 4.120 0.000 0.000 0.265 26 V C 1.791 177.844 176.094 -0.068 0.000 1.122 26 V CA 2.086 64.374 62.300 -0.021 0.000 1.141 26 V CB -0.897 30.905 31.823 -0.036 0.000 0.735 26 V HN 0.447 nan 8.190 nan 0.000 0.498 27 N N 0.095 118.760 118.700 -0.058 0.000 2.402 27 N HA 0.105 4.845 4.740 0.000 0.000 0.174 27 N C 1.669 177.125 175.510 -0.090 0.000 1.027 27 N CA 1.166 54.184 53.050 -0.052 0.000 0.891 27 N CB 0.187 38.662 38.487 -0.021 0.000 1.016 27 N HN 0.414 nan 8.380 nan 0.000 0.439 28 I N 1.639 122.121 120.570 -0.146 0.000 2.202 28 I HA -0.193 3.977 4.170 0.000 0.000 0.242 28 I C 2.386 178.390 176.117 -0.189 0.000 1.091 28 I CA 0.776 61.974 61.300 -0.170 0.000 1.368 28 I CB -1.167 36.691 38.000 -0.236 0.000 1.058 28 I HN 0.120 nan 8.210 nan 0.000 0.410 29 L N 0.035 121.093 121.223 -0.274 0.000 2.291 29 L HA -0.029 4.311 4.340 0.000 0.000 0.214 29 L C 1.575 178.376 176.870 -0.116 0.000 1.120 29 L CA 0.363 55.075 54.840 -0.212 0.000 0.799 29 L CB 0.061 41.961 42.059 -0.265 0.000 0.925 29 L HN 0.141 nan 8.230 nan 0.000 0.446 30 M N 0.274 119.815 119.600 -0.099 0.000 2.252 30 M HA 0.158 4.638 4.480 0.000 0.000 0.329 30 M C -0.696 175.579 176.300 -0.043 0.000 1.101 30 M CA 0.495 55.762 55.300 -0.055 0.000 1.117 30 M CB 0.806 33.381 32.600 -0.041 0.000 1.563 30 M HN 0.006 nan 8.290 nan 0.000 0.445 31 V N 4.038 123.936 119.914 -0.027 0.000 3.049 31 V HA 0.317 4.437 4.120 0.000 0.000 0.309 31 V C -1.008 175.079 176.094 -0.012 0.000 1.148 31 V CA -0.372 61.916 62.300 -0.020 0.000 0.990 31 V CB 2.137 33.949 31.823 -0.018 0.000 1.039 31 V HN 1.029 nan 8.190 nan 0.000 0.430 32 D N 3.721 124.115 120.400 -0.009 0.000 2.782 32 D HA -0.185 4.455 4.640 0.000 0.000 0.231 32 D C 1.050 177.348 176.300 -0.004 0.000 1.163 32 D CA 1.899 55.896 54.000 -0.005 0.000 0.680 32 D CB -1.384 39.414 40.800 -0.003 0.000 1.062 32 D HN 1.818 nan 8.370 nan 0.000 0.425 33 G N -0.045 108.752 108.800 -0.005 0.000 2.305 33 G HA2 -0.389 3.572 3.960 0.000 0.000 0.287 33 G HA3 -0.389 3.572 3.960 0.000 0.000 0.287 33 G C 0.257 175.158 174.900 0.001 0.000 1.036 33 G CA 0.584 45.682 45.100 -0.002 0.000 0.887 33 G HN 0.507 nan 8.290 nan 0.000 0.505 34 K N -0.211 120.189 120.400 -0.000 0.000 2.778 34 K HA 0.282 4.602 4.320 0.000 0.000 0.238 34 K C 1.538 178.143 176.600 0.007 0.000 1.233 34 K CA -0.311 55.978 56.287 0.004 0.000 1.195 34 K CB 0.714 33.216 32.500 0.004 0.000 1.743 34 K HN 0.280 nan 8.250 nan 0.000 0.418 35 K N 1.226 121.632 120.400 0.010 0.000 2.059 35 K HA -0.245 4.075 4.320 0.000 0.000 0.212 35 K C 2.097 178.716 176.600 0.032 0.000 1.050 35 K CA 2.347 58.644 56.287 0.017 0.000 0.927 35 K CB 0.041 32.554 32.500 0.021 0.000 0.714 35 K HN 0.414 nan 8.250 nan 0.000 0.447 36 S N -0.316 115.404 115.700 0.034 0.000 2.365 36 S HA -0.215 4.255 4.470 0.000 0.000 0.221 36 S C 2.038 176.669 174.600 0.051 0.000 1.037 36 S CA 2.008 60.236 58.200 0.046 0.000 1.060 36 S CB -1.244 61.976 63.200 0.034 0.000 0.974 36 S HN 0.337 nan 8.310 nan 0.000 0.427 37 T N 3.213 117.787 114.554 0.034 0.000 2.624 37 T HA -0.132 4.218 4.350 0.000 0.000 0.268 37 T C 2.200 176.919 174.700 0.031 0.000 1.041 37 T CA 1.912 64.031 62.100 0.031 0.000 1.159 37 T CB -1.234 67.645 68.868 0.018 0.000 0.863 37 T HN 0.694 nan 8.240 nan 0.000 0.434 38 A N 1.606 124.435 122.820 0.015 0.000 1.842 38 A HA -0.239 4.081 4.320 0.000 0.000 0.217 38 A C 2.151 179.733 177.584 -0.004 0.000 1.206 38 A CA 2.241 54.275 52.037 -0.005 0.000 0.630 38 A CB -1.011 17.975 19.000 -0.023 0.000 0.839 38 A HN 0.635 nan 8.150 nan 0.000 0.447 39 E N -0.119 120.090 120.200 0.017 0.000 2.068 39 E HA -0.239 4.111 4.350 0.000 0.000 0.207 39 E C 2.352 179.019 176.600 0.111 0.000 1.032 39 E CA 1.915 58.332 56.400 0.028 0.000 0.839 39 E CB -0.356 29.463 29.700 0.198 0.000 0.758 39 E HN 0.630 nan 8.360 nan 0.000 0.457 40 S N 0.799 116.619 115.700 0.199 0.000 2.372 40 S HA -0.212 4.258 4.470 0.000 0.000 0.227 40 S C 2.075 176.769 174.600 0.157 0.000 1.044 40 S CA 1.262 59.597 58.200 0.225 0.000 1.050 40 S CB -0.381 62.897 63.200 0.128 0.000 0.901 40 S HN 0.218 nan 8.310 nan 0.000 0.447 41 I N 1.167 121.784 120.570 0.080 0.000 2.208 41 I HA -0.168 4.003 4.170 0.000 0.000 0.245 41 I C 2.247 178.393 176.117 0.049 0.000 1.097 41 I CA 0.967 62.301 61.300 0.057 0.000 1.363 41 I CB -0.570 37.449 38.000 0.031 0.000 1.051 41 I HN 0.169 nan 8.210 nan 0.000 0.413 42 V N 0.338 120.239 119.914 -0.020 0.000 2.255 42 V HA -0.315 3.805 4.120 0.000 0.000 0.247 42 V C 2.278 178.326 176.094 -0.077 0.000 1.051 42 V CA 2.061 64.323 62.300 -0.064 0.000 1.018 42 V CB -0.883 30.802 31.823 -0.230 0.000 0.641 42 V HN 0.284 nan 8.190 nan 0.000 0.445 43 Y N 0.437 120.803 120.300 0.111 0.000 2.224 43 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 43 Y C 2.940 178.894 175.900 0.090 0.000 1.146 43 Y CA 1.402 59.570 58.100 0.112 0.000 1.182 43 Y CB -1.146 37.379 38.460 0.108 0.000 0.983 43 Y HN 0.253 nan 8.280 nan 0.000 0.524 44 S N 0.193 116.022 115.700 0.215 0.000 2.369 44 S HA -0.321 4.149 4.470 0.000 0.000 0.225 44 S C 2.304 176.972 174.600 0.113 0.000 1.043 44 S CA 1.861 60.145 58.200 0.141 0.000 1.074 44 S CB -0.665 62.598 63.200 0.105 0.000 0.962 44 S HN 0.460 nan 8.310 nan 0.000 0.433 45 A N 0.597 123.477 122.820 0.101 0.000 2.016 45 A HA 0.200 4.520 4.320 0.000 0.000 0.217 45 A C 2.129 179.761 177.584 0.080 0.000 1.162 45 A CA 1.201 53.289 52.037 0.085 0.000 0.662 45 A CB -0.697 18.356 19.000 0.089 0.000 0.812 45 A HN 0.560 nan 8.150 nan 0.000 0.450 46 L N 0.166 121.441 121.223 0.086 0.000 2.017 46 L HA -0.147 4.193 4.340 0.000 0.000 0.208 46 L C 2.194 179.110 176.870 0.076 0.000 1.073 46 L CA 2.242 57.114 54.840 0.055 0.000 0.745 46 L CB -0.498 41.591 42.059 0.050 0.000 0.894 46 L HN 0.375 nan 8.230 nan 0.000 0.432 47 E N -1.059 119.220 120.200 0.132 0.000 2.106 47 E HA -0.145 4.205 4.350 0.000 0.000 0.192 47 E C 2.104 178.751 176.600 0.078 0.000 0.984 47 E CA 1.559 58.032 56.400 0.122 0.000 0.806 47 E CB -0.730 29.053 29.700 0.139 0.000 0.750 47 E HN 0.509 nan 8.360 nan 0.000 0.458 48 T N 2.482 117.080 114.554 0.073 0.000 2.708 48 T HA -0.107 4.243 4.350 0.000 0.000 0.266 48 T C 1.995 176.721 174.700 0.043 0.000 1.037 48 T CA 0.722 62.855 62.100 0.055 0.000 1.146 48 T CB -0.276 68.625 68.868 0.054 0.000 0.865 48 T HN 0.084 nan 8.240 nan 0.000 0.435 49 L N 0.554 121.802 121.223 0.041 0.000 1.994 49 L HA -0.146 4.194 4.340 0.000 0.000 0.208 49 L C 2.973 179.856 176.870 0.023 0.000 1.071 49 L CA 1.674 56.532 54.840 0.030 0.000 0.745 49 L CB -0.803 41.273 42.059 0.027 0.000 0.892 49 L HN 0.294 nan 8.230 nan 0.000 0.431 50 A N -0.752 122.081 122.820 0.022 0.000 1.892 50 A HA -0.324 3.996 4.320 0.000 0.000 0.218 50 A C 2.193 179.791 177.584 0.024 0.000 1.188 50 A CA 2.117 54.164 52.037 0.017 0.000 0.631 50 A CB -0.788 18.224 19.000 0.020 0.000 0.822 50 A HN 0.584 nan 8.150 nan 0.000 0.447 51 Q N 0.035 119.854 119.800 0.033 0.000 2.061 51 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 51 Q C 2.278 178.292 176.000 0.023 0.000 0.984 51 Q CA 2.006 57.828 55.803 0.030 0.000 0.846 51 Q CB -0.279 28.480 28.738 0.035 0.000 0.902 51 Q HN 0.745 nan 8.270 nan 0.000 0.421 52 R N 0.377 120.891 120.500 0.023 0.000 2.103 52 R HA -0.127 4.213 4.340 0.000 0.000 0.234 52 R C 2.517 178.826 176.300 0.014 0.000 1.132 52 R CA 2.096 58.207 56.100 0.018 0.000 0.925 52 R CB -0.613 29.698 30.300 0.019 0.000 0.842 52 R HN 0.410 nan 8.270 nan 0.000 0.430 53 S N -0.510 115.198 115.700 0.012 0.000 2.595 53 S HA 0.046 4.516 4.470 0.000 0.000 0.235 53 S C 1.639 176.244 174.600 0.009 0.000 0.974 53 S CA 0.623 58.828 58.200 0.008 0.000 0.942 53 S CB 0.113 63.315 63.200 0.004 0.000 0.766 53 S HN 0.667 nan 8.310 nan 0.000 0.536 54 G N 2.068 110.876 108.800 0.013 0.000 2.412 54 G HA2 -0.383 3.577 3.960 0.000 0.000 0.252 54 G HA3 -0.383 3.577 3.960 0.000 0.000 0.252 54 G C 0.143 175.051 174.900 0.014 0.000 1.038 54 G CA 0.686 45.794 45.100 0.014 0.000 0.628 54 G HN 0.841 nan 8.290 nan 0.000 0.531 55 K N 1.217 121.623 120.400 0.009 0.000 2.154 55 K HA 0.591 4.911 4.320 0.000 0.000 0.264 55 K C 0.804 177.406 176.600 0.004 0.000 1.008 55 K CA 0.168 56.459 56.287 0.006 0.000 0.937 55 K CB 1.291 33.791 32.500 0.001 0.000 1.002 55 K HN 0.696 nan 8.250 nan 0.000 0.469 56 S N 0.929 116.630 115.700 0.002 0.000 2.550 56 S HA -0.093 4.377 4.470 0.000 0.000 0.285 56 S C 0.672 175.239 174.600 -0.055 0.000 1.326 56 S CA 0.231 58.424 58.200 -0.012 0.000 1.037 56 S CB 0.388 63.581 63.200 -0.012 0.000 0.838 56 S HN 0.646 nan 8.310 nan 0.000 0.519 57 E N 3.280 123.414 120.200 -0.111 0.000 2.038 57 E HA -0.159 4.191 4.350 0.000 0.000 0.195 57 E C 1.880 178.380 176.600 -0.166 0.000 1.000 57 E CA 1.964 58.273 56.400 -0.152 0.000 0.803 57 E CB -0.792 28.760 29.700 -0.248 0.000 0.750 57 E HN 0.746 nan 8.360 nan 0.000 0.448 58 L N 0.518 121.561 121.223 -0.300 0.000 2.137 58 L HA -0.216 4.124 4.340 0.000 0.000 0.213 58 L C 2.043 178.909 176.870 -0.006 0.000 1.085 58 L CA 1.841 56.561 54.840 -0.200 0.000 0.760 58 L CB -0.964 40.949 42.059 -0.244 0.000 0.893 58 L HN 0.123 nan 8.230 nan 0.000 0.434 59 E N 1.369 121.553 120.200 -0.027 0.000 2.021 59 E HA -0.052 4.298 4.350 0.000 0.000 0.189 59 E C 2.483 179.083 176.600 -0.001 0.000 0.980 59 E CA 0.908 57.305 56.400 -0.006 0.000 0.803 59 E CB -0.292 29.400 29.700 -0.014 0.000 0.766 59 E HN 0.471 nan 8.360 nan 0.000 0.449 60 A N 1.343 124.161 122.820 -0.004 0.000 1.978 60 A HA -0.206 4.114 4.320 0.000 0.000 0.220 60 A C 1.984 179.563 177.584 -0.008 0.000 1.170 60 A CA 1.203 53.235 52.037 -0.008 0.000 0.636 60 A CB -0.762 18.237 19.000 -0.003 0.000 0.810 60 A HN 0.322 nan 8.150 nan 0.000 0.448 61 F N 0.653 120.512 119.950 -0.152 0.000 2.051 61 F HA -0.134 4.393 4.527 0.000 0.000 0.296 61 F C 2.278 177.983 175.800 -0.158 0.000 1.122 61 F CA 2.149 60.029 58.000 -0.201 0.000 1.201 61 F CB -0.256 38.578 39.000 -0.277 0.000 0.978 61 F HN 0.227 nan 8.300 nan 0.000 0.472 62 E N 0.494 120.608 120.200 -0.143 0.000 2.085 62 E HA -0.164 4.186 4.350 0.000 0.000 0.194 62 E C 2.418 178.895 176.600 -0.206 0.000 0.994 62 E CA 1.456 57.727 56.400 -0.215 0.000 0.801 62 E CB -0.617 29.056 29.700 -0.046 0.000 0.743 62 E HN 0.350 nan 8.360 nan 0.000 0.453 63 V N 1.459 121.296 119.914 -0.130 0.000 2.231 63 V HA -0.342 3.778 4.120 0.000 0.000 0.248 63 V C 2.577 178.597 176.094 -0.123 0.000 1.054 63 V CA 2.186 64.427 62.300 -0.097 0.000 1.015 63 V CB -1.124 30.664 31.823 -0.059 0.000 0.638 63 V HN 0.336 nan 8.190 nan 0.000 0.444 64 A N -0.272 122.455 122.820 -0.155 0.000 1.873 64 A HA -0.233 4.087 4.320 0.000 0.000 0.218 64 A C 2.123 179.602 177.584 -0.176 0.000 1.193 64 A CA 2.293 54.242 52.037 -0.146 0.000 0.629 64 A CB -0.729 18.176 19.000 -0.159 0.000 0.826 64 A HN 0.427 nan 8.150 nan 0.000 0.447 65 L N -0.178 120.856 121.223 -0.315 0.000 2.042 65 L HA -0.192 4.148 4.340 0.000 0.000 0.210 65 L C 2.295 179.068 176.870 -0.161 0.000 1.076 65 L CA 2.138 56.804 54.840 -0.290 0.000 0.749 65 L CB -0.958 40.821 42.059 -0.465 0.000 0.893 65 L HN 0.487 nan 8.230 nan 0.000 0.432 66 E N -0.570 119.544 120.200 -0.143 0.000 2.339 66 E HA -0.231 4.120 4.350 0.000 0.000 0.201 66 E C 1.556 178.134 176.600 -0.037 0.000 1.015 66 E CA 1.127 57.479 56.400 -0.079 0.000 0.841 66 E CB -0.095 29.564 29.700 -0.068 0.000 0.754 66 E HN 0.597 nan 8.360 nan 0.000 0.508 67 N N -0.713 117.968 118.700 -0.032 0.000 2.499 67 N HA -0.025 4.715 4.740 0.000 0.000 0.182 67 N C 1.841 177.380 175.510 0.048 0.000 1.034 67 N CA 0.524 53.581 53.050 0.011 0.000 0.882 67 N CB 0.303 38.794 38.487 0.006 0.000 1.125 67 N HN -0.000 nan 8.380 nan 0.000 0.436 68 V N 1.998 121.932 119.914 0.033 0.000 2.427 68 V HA -0.077 4.043 4.120 0.000 0.000 0.248 68 V C 1.041 177.189 176.094 0.090 0.000 1.051 68 V CA 0.807 63.170 62.300 0.105 0.000 1.048 68 V CB -0.470 31.398 31.823 0.075 0.000 0.666 68 V HN 0.199 nan 8.190 nan 0.000 0.456 69 R N 1.696 122.187 120.500 -0.015 0.000 2.486 69 R HA 0.016 4.356 4.340 0.000 0.000 0.303 69 R C -1.716 174.630 176.300 0.076 0.000 0.958 69 R CA -0.559 55.509 56.100 -0.053 0.000 1.077 69 R CB 0.070 30.334 30.300 -0.060 0.000 0.921 69 R HN 0.399 nan 8.270 nan 0.000 0.406 70 P HA 0.063 nan 4.420 nan 0.000 0.338 70 P C 0.390 177.872 177.300 0.303 0.000 1.417 70 P CA 0.359 63.676 63.100 0.360 0.000 0.868 70 P CB 0.580 32.464 31.700 0.307 0.000 2.131 71 T N -3.848 110.915 114.554 0.348 0.000 3.470 71 T HA 0.090 4.440 4.350 0.000 0.000 0.279 71 T C -0.814 173.927 174.700 0.069 0.000 0.871 71 T CA 0.472 62.619 62.100 0.078 0.000 0.841 71 T CB -0.848 67.966 68.868 -0.090 0.000 1.175 71 T HN 0.325 nan 8.240 nan 0.000 0.765 72 V N 1.506 121.520 119.914 0.168 0.000 2.932 72 V HA 0.966 5.086 4.120 0.000 0.000 0.307 72 V C -1.168 175.102 176.094 0.293 0.000 1.147 72 V CA -0.558 61.833 62.300 0.153 0.000 0.951 72 V CB 1.787 33.631 31.823 0.034 0.000 1.031 72 V HN 0.680 nan 8.190 nan 0.000 0.426 73 E N 2.604 122.913 120.200 0.182 0.000 2.460 73 E HA 0.779 5.129 4.350 0.000 0.000 0.277 73 E C -1.310 175.355 176.600 0.107 0.000 1.010 73 E CA -1.046 55.450 56.400 0.160 0.000 0.838 73 E CB 2.460 32.254 29.700 0.156 0.000 1.448 73 E HN 1.380 nan 8.360 nan 0.000 0.462 74 V N -0.936 119.030 119.914 0.087 0.000 2.617 74 V HA 0.669 4.789 4.120 0.000 0.000 0.298 74 V C -0.395 175.727 176.094 0.047 0.000 1.048 74 V CA -0.765 61.572 62.300 0.063 0.000 0.964 74 V CB 1.416 33.272 31.823 0.055 0.000 1.004 74 V HN 0.600 nan 8.190 nan 0.000 0.466 75 K N 3.095 123.514 120.400 0.032 0.000 2.559 75 K HA 0.380 4.700 4.320 0.000 0.000 0.249 75 K C -0.067 176.537 176.600 0.008 0.000 0.958 75 K CA -0.048 56.254 56.287 0.024 0.000 0.901 75 K CB 1.494 34.010 32.500 0.026 0.000 1.124 75 K HN 1.083 nan 8.250 nan 0.000 0.437 76 S N 3.386 119.089 115.700 0.004 0.000 2.561 76 S HA -0.017 4.453 4.470 0.000 0.000 0.294 76 S C 0.023 174.618 174.600 -0.008 0.000 1.294 76 S CA 0.413 58.609 58.200 -0.007 0.000 1.055 76 S CB 0.308 63.502 63.200 -0.009 0.000 0.819 76 S HN 0.550 nan 8.310 nan 0.000 0.503 77 R N 2.827 123.318 120.500 -0.015 0.000 2.797 77 R HA 0.272 4.612 4.340 0.000 0.000 0.274 77 R C -0.839 175.433 176.300 -0.046 0.000 1.652 77 R CA -0.361 55.732 56.100 -0.011 0.000 1.175 77 R CB 0.383 30.694 30.300 0.018 0.000 1.283 77 R HN 0.584 nan 8.270 nan 0.000 0.513 78 R N 3.250 123.716 120.500 -0.057 0.000 2.606 78 R HA 0.163 4.503 4.340 0.000 0.000 0.276 78 R C -1.007 175.241 176.300 -0.087 0.000 1.416 78 R CA 0.221 56.267 56.100 -0.090 0.000 1.064 78 R CB -0.260 30.002 30.300 -0.064 0.000 1.117 78 R HN 0.279 nan 8.270 nan 0.000 0.543 79 V N 0.974 120.810 119.914 -0.129 0.000 2.540 79 V HA 0.431 4.551 4.120 0.000 0.000 0.302 79 V C 0.811 176.821 176.094 -0.140 0.000 1.035 79 V CA -0.509 61.737 62.300 -0.089 0.000 0.873 79 V CB 1.894 33.710 31.823 -0.012 0.000 0.992 79 V HN 0.845 nan 8.190 nan 0.000 0.428 80 G N 3.428 112.179 108.800 -0.083 0.000 2.324 80 G HA2 0.107 4.067 3.960 0.000 0.000 0.292 80 G HA3 0.107 4.067 3.960 0.000 0.000 0.292 80 G C 1.164 176.000 174.900 -0.106 0.000 1.079 80 G CA 0.487 45.541 45.100 -0.077 0.000 1.026 80 G HN 2.303 nan 8.290 nan 0.000 0.506 81 G N -1.592 107.153 108.800 -0.092 0.000 2.216 81 G HA2 0.004 3.964 3.960 0.000 0.000 0.269 81 G HA3 0.004 3.964 3.960 0.000 0.000 0.269 81 G C 0.726 175.552 174.900 -0.124 0.000 0.981 81 G CA 1.742 46.790 45.100 -0.087 0.000 0.658 81 G HN 2.481 nan 8.290 nan 0.000 0.539 82 S N -0.439 115.139 115.700 -0.204 0.000 2.521 82 S HA 0.726 5.197 4.470 0.000 0.000 0.295 82 S C -0.197 174.144 174.600 -0.431 0.000 1.098 82 S CA 0.267 58.296 58.200 -0.285 0.000 0.999 82 S CB 2.191 65.200 63.200 -0.319 0.000 1.034 82 S HN 1.299 nan 8.310 nan 0.000 0.483 83 T N 0.319 114.682 114.554 -0.318 0.000 2.868 83 T HA 0.531 4.881 4.350 0.000 0.000 0.292 83 T C -0.782 173.714 174.700 -0.340 0.000 1.028 83 T CA -0.366 61.572 62.100 -0.271 0.000 1.059 83 T CB 0.087 68.880 68.868 -0.126 0.000 0.991 83 T HN 0.699 nan 8.240 nan 0.000 0.531 84 Y N -0.037 120.140 120.300 -0.204 0.000 2.457 84 Y HA 0.300 4.850 4.550 0.000 0.000 0.343 84 Y C 0.356 176.061 175.900 -0.324 0.000 0.994 84 Y CA -1.372 56.488 58.100 -0.399 0.000 1.031 84 Y CB 2.536 40.674 38.460 -0.536 0.000 1.246 84 Y HN 0.487 nan 8.280 nan 0.000 0.449 85 Q N 3.056 122.759 119.800 -0.162 0.000 2.823 85 Q HA 0.180 4.520 4.340 0.000 0.000 0.370 85 Q C -0.448 175.507 176.000 -0.074 0.000 1.110 85 Q CA -0.332 55.429 55.803 -0.070 0.000 0.990 85 Q CB 0.323 29.068 28.738 0.010 0.000 1.383 85 Q HN 0.412 nan 8.270 nan 0.000 0.430 86 V N 3.893 123.724 119.914 -0.139 0.000 2.557 86 V HA 0.010 4.130 4.120 0.000 0.000 0.301 86 V C -1.579 174.540 176.094 0.040 0.000 1.026 86 V CA -0.462 61.812 62.300 -0.042 0.000 1.137 86 V CB -0.074 31.720 31.823 -0.048 0.000 0.917 86 V HN 0.317 nan 8.190 nan 0.000 0.484 87 P HA 0.488 nan 4.420 nan 0.000 0.276 87 P C -0.797 176.541 177.300 0.063 0.000 1.261 87 P CA -0.228 62.920 63.100 0.080 0.000 0.800 87 P CB 2.056 33.811 31.700 0.092 0.000 1.066 88 V N -0.215 119.736 119.914 0.062 0.000 2.963 88 V HA 0.118 4.238 4.120 0.000 0.000 0.272 88 V C -1.014 175.111 176.094 0.052 0.000 1.559 88 V CA -0.670 61.659 62.300 0.048 0.000 0.959 88 V CB 1.822 33.670 31.823 0.042 0.000 1.202 88 V HN 0.542 nan 8.190 nan 0.000 0.447 89 E N 3.569 123.790 120.200 0.035 0.000 2.416 89 E HA 0.488 4.838 4.350 0.000 0.000 0.254 89 E C -0.230 176.393 176.600 0.038 0.000 1.241 89 E CA 0.069 56.487 56.400 0.031 0.000 0.969 89 E CB 0.711 30.417 29.700 0.010 0.000 0.999 89 E HN 1.105 nan 8.360 nan 0.000 0.481 90 V N -1.224 118.712 119.914 0.036 0.000 2.407 90 V HA 0.539 4.659 4.120 0.000 0.000 0.291 90 V C 0.014 176.114 176.094 0.010 0.000 1.018 90 V CA -1.282 61.035 62.300 0.028 0.000 0.842 90 V CB 1.323 33.168 31.823 0.037 0.000 0.996 90 V HN 0.458 nan 8.190 nan 0.000 0.426 91 R N 5.728 126.231 120.500 0.005 0.000 2.973 91 R HA 0.180 4.520 4.340 0.000 0.000 0.277 91 R C -1.073 175.221 176.300 -0.009 0.000 1.000 91 R CA 0.166 56.265 56.100 -0.001 0.000 1.175 91 R CB 0.081 30.381 30.300 0.000 0.000 1.113 91 R HN 0.632 nan 8.270 nan 0.000 0.495 92 P HA -0.204 nan 4.420 nan 0.000 0.208 92 P C 1.124 178.412 177.300 -0.019 0.000 1.195 92 P CA 2.204 65.295 63.100 -0.014 0.000 0.927 92 P CB -0.352 31.343 31.700 -0.008 0.000 0.778 93 V N -0.924 118.983 119.914 -0.012 0.000 2.311 93 V HA -0.279 3.841 4.120 0.000 0.000 0.256 93 V C 2.801 178.880 176.094 -0.025 0.000 1.077 93 V CA 2.342 64.635 62.300 -0.011 0.000 1.067 93 V CB -1.807 30.013 31.823 -0.004 0.000 0.659 93 V HN 0.020 nan 8.190 nan 0.000 0.451 94 R N 0.452 120.936 120.500 -0.027 0.000 2.057 94 R HA -0.096 4.244 4.340 0.000 0.000 0.229 94 R C 2.587 178.838 176.300 -0.081 0.000 1.136 94 R CA 1.977 58.052 56.100 -0.041 0.000 0.952 94 R CB -0.559 29.729 30.300 -0.021 0.000 0.848 94 R HN 0.628 nan 8.270 nan 0.000 0.430 95 R N 0.500 120.956 120.500 -0.073 0.000 2.122 95 R HA -0.198 4.143 4.340 0.000 0.000 0.236 95 R C 1.954 178.150 176.300 -0.173 0.000 1.129 95 R CA 2.528 58.562 56.100 -0.111 0.000 0.925 95 R CB -0.357 29.906 30.300 -0.062 0.000 0.850 95 R HN 0.264 nan 8.270 nan 0.000 0.431 96 N N 0.268 118.900 118.700 -0.114 0.000 2.061 96 N HA -0.215 4.525 4.740 0.000 0.000 0.193 96 N C 1.619 177.053 175.510 -0.126 0.000 1.030 96 N CA 1.795 54.781 53.050 -0.107 0.000 0.856 96 N CB -0.518 37.947 38.487 -0.038 0.000 1.023 96 N HN 0.388 nan 8.380 nan 0.000 0.424 97 A N 1.251 124.007 122.820 -0.107 0.000 1.849 97 A HA -0.170 4.150 4.320 0.000 0.000 0.217 97 A C 2.246 179.691 177.584 -0.232 0.000 1.202 97 A CA 1.485 53.459 52.037 -0.106 0.000 0.629 97 A CB -1.139 17.814 19.000 -0.077 0.000 0.834 97 A HN 0.250 nan 8.150 nan 0.000 0.447 98 L N -0.874 120.127 121.223 -0.371 0.000 1.997 98 L HA -0.311 4.029 4.340 0.000 0.000 0.216 98 L C 3.157 179.300 176.870 -1.211 0.000 1.074 98 L CA 1.525 55.905 54.840 -0.767 0.000 0.763 98 L CB -0.840 40.711 42.059 -0.846 0.000 0.890 98 L HN 0.499 nan 8.230 nan 0.000 0.434 99 A N -0.150 122.116 122.820 -0.923 0.000 1.873 99 A HA -0.299 4.021 4.320 0.000 0.000 0.218 99 A C 2.305 179.750 177.584 -0.232 0.000 1.193 99 A CA 2.411 54.096 52.037 -0.586 0.000 0.629 99 A CB -0.639 18.167 19.000 -0.323 0.000 0.826 99 A HN 0.391 nan 8.150 nan 0.000 0.447 100 M N -1.659 117.872 119.600 -0.114 0.000 2.080 100 M HA -0.199 4.281 4.480 0.000 0.000 0.260 100 M C 2.474 178.807 176.300 0.056 0.000 1.068 100 M CA 2.139 57.525 55.300 0.144 0.000 1.109 100 M CB -0.402 32.362 32.600 0.274 0.000 1.342 100 M HN 0.503 nan 8.290 nan 0.000 0.405 101 R N -0.043 120.419 120.500 -0.063 0.000 2.080 101 R HA -0.200 4.141 4.340 0.000 0.000 0.236 101 R C 2.040 178.434 176.300 0.157 0.000 1.137 101 R CA 2.065 58.162 56.100 -0.005 0.000 0.943 101 R CB -0.208 30.088 30.300 -0.008 0.000 0.846 101 R HN 0.408 nan 8.270 nan 0.000 0.431 102 W N 0.880 122.182 121.300 0.004 0.000 2.318 102 W HA -0.159 4.501 4.660 0.000 0.000 0.313 102 W C 2.082 178.608 176.519 0.012 0.000 1.221 102 W CA 0.547 57.892 57.345 -0.000 0.000 1.266 102 W CB -1.096 28.360 29.460 -0.007 0.000 1.150 102 W HN 0.155 nan 8.180 nan 0.000 0.496 103 I N -0.141 120.592 120.570 0.272 0.000 2.118 103 I HA -0.351 3.819 4.170 0.000 0.000 0.241 103 I C 2.230 178.438 176.117 0.152 0.000 1.070 103 I CA 1.728 63.152 61.300 0.205 0.000 1.327 103 I CB -1.234 36.917 38.000 0.252 0.000 1.034 103 I HN -0.239 nan 8.210 nan 0.000 0.405 104 V N 0.617 120.587 119.914 0.094 0.000 2.214 104 V HA -0.311 3.809 4.120 0.000 0.000 0.245 104 V C 2.367 178.477 176.094 0.027 0.000 1.047 104 V CA 2.154 64.456 62.300 0.002 0.000 0.998 104 V CB -0.922 30.818 31.823 -0.138 0.000 0.633 104 V HN 0.404 nan 8.190 nan 0.000 0.446 105 E N 0.266 120.489 120.200 0.040 0.000 2.108 105 E HA -0.311 4.039 4.350 0.000 0.000 0.203 105 E C 2.279 178.900 176.600 0.035 0.000 1.022 105 E CA 1.711 58.133 56.400 0.037 0.000 0.823 105 E CB -0.426 29.309 29.700 0.057 0.000 0.744 105 E HN 0.607 nan 8.360 nan 0.000 0.456 106 A N 1.121 123.973 122.820 0.054 0.000 1.877 106 A HA -0.128 4.192 4.320 0.000 0.000 0.216 106 A C 2.383 179.989 177.584 0.037 0.000 1.186 106 A CA 1.813 53.872 52.037 0.038 0.000 0.620 106 A CB -0.778 18.252 19.000 0.050 0.000 0.822 106 A HN 0.325 nan 8.150 nan 0.000 0.443 107 A N 0.105 122.957 122.820 0.053 0.000 1.883 107 A HA -0.213 4.107 4.320 0.000 0.000 0.217 107 A C 2.194 179.798 177.584 0.034 0.000 1.186 107 A CA 1.706 53.773 52.037 0.051 0.000 0.624 107 A CB -0.557 18.487 19.000 0.073 0.000 0.822 107 A HN 0.571 nan 8.150 nan 0.000 0.444 108 R N -0.774 119.741 120.500 0.025 0.000 2.139 108 R HA -0.077 4.263 4.340 0.000 0.000 0.243 108 R C 1.409 177.716 176.300 0.012 0.000 1.145 108 R CA 1.283 57.392 56.100 0.014 0.000 0.976 108 R CB -0.153 30.149 30.300 0.004 0.000 0.866 108 R HN 0.174 nan 8.270 nan 0.000 0.449 109 K N 0.723 121.130 120.400 0.012 0.000 2.417 109 K HA 0.085 4.405 4.320 0.000 0.000 0.196 109 K C 1.100 177.705 176.600 0.008 0.000 1.023 109 K CA 0.163 56.454 56.287 0.007 0.000 1.122 109 K CB 0.312 32.813 32.500 0.002 0.000 0.850 109 K HN 0.124 nan 8.250 nan 0.000 0.521 110 R N -0.409 120.100 120.500 0.014 0.000 2.339 110 R HA -0.023 4.317 4.340 0.000 0.000 0.199 110 R C 1.007 177.314 176.300 0.012 0.000 1.018 110 R CA 0.605 56.714 56.100 0.014 0.000 1.036 110 R CB -0.096 30.217 30.300 0.021 0.000 0.899 110 R HN 0.248 nan 8.270 nan 0.000 0.473 111 G N 1.861 110.667 108.800 0.010 0.000 2.309 111 G HA2 -0.352 3.608 3.960 0.000 0.000 0.286 111 G HA3 -0.352 3.608 3.960 0.000 0.000 0.286 111 G C -0.193 174.714 174.900 0.011 0.000 1.002 111 G CA 1.045 46.151 45.100 0.009 0.000 0.786 111 G HN 0.363 nan 8.290 nan 0.000 0.511 112 D N -0.647 119.762 120.400 0.014 0.000 2.080 112 D HA 0.313 4.954 4.640 0.000 0.000 0.267 112 D C 1.959 178.268 176.300 0.015 0.000 1.165 112 D CA 0.092 54.101 54.000 0.015 0.000 0.982 112 D CB 0.240 41.052 40.800 0.019 0.000 1.172 112 D HN -0.006 nan 8.370 nan 0.000 0.503 113 K N -0.465 119.945 120.400 0.017 0.000 2.019 113 K HA 0.205 4.525 4.320 0.000 0.000 0.209 113 K C 0.366 176.976 176.600 0.017 0.000 1.032 113 K CA 0.687 56.983 56.287 0.016 0.000 0.947 113 K CB -0.271 32.239 32.500 0.017 0.000 0.757 113 K HN 0.174 nan 8.250 nan 0.000 0.444 114 S N 0.416 116.129 115.700 0.021 0.000 2.566 114 S HA 0.171 4.641 4.470 0.000 0.000 0.298 114 S C 0.729 175.346 174.600 0.027 0.000 1.083 114 S CA -0.588 57.626 58.200 0.023 0.000 0.978 114 S CB 1.954 65.169 63.200 0.025 0.000 1.073 114 S HN 0.127 nan 8.310 nan 0.000 0.491 115 M N 3.301 122.917 119.600 0.026 0.000 2.151 115 M HA -0.218 4.262 4.480 0.000 0.000 0.256 115 M C 2.005 178.330 176.300 0.041 0.000 1.072 115 M CA 2.645 57.962 55.300 0.030 0.000 1.090 115 M CB -1.459 31.156 32.600 0.024 0.000 1.294 115 M HN 0.897 nan 8.290 nan 0.000 0.415 116 A N -0.175 122.672 122.820 0.045 0.000 1.915 116 A HA -0.257 4.063 4.320 0.000 0.000 0.220 116 A C 2.380 179.997 177.584 0.055 0.000 1.198 116 A CA 2.351 54.422 52.037 0.057 0.000 0.647 116 A CB -1.409 17.625 19.000 0.057 0.000 0.825 116 A HN 0.663 nan 8.150 nan 0.000 0.456 117 L N -0.965 120.285 121.223 0.044 0.000 1.989 117 L HA -0.256 4.084 4.340 0.000 0.000 0.211 117 L C 2.981 179.876 176.870 0.042 0.000 1.071 117 L CA 2.007 56.871 54.840 0.040 0.000 0.749 117 L CB -0.357 41.721 42.059 0.032 0.000 0.890 117 L HN 0.455 nan 8.230 nan 0.000 0.431 118 R N -0.569 119.955 120.500 0.040 0.000 2.080 118 R HA -0.250 4.090 4.340 0.000 0.000 0.236 118 R C 2.124 178.458 176.300 0.056 0.000 1.137 118 R CA 1.705 57.830 56.100 0.041 0.000 0.943 118 R CB -0.967 29.354 30.300 0.035 0.000 0.846 118 R HN 0.236 nan 8.270 nan 0.000 0.431 119 L N 1.136 122.400 121.223 0.068 0.000 1.990 119 L HA -0.208 4.132 4.340 0.000 0.000 0.213 119 L C 2.388 179.316 176.870 0.097 0.000 1.072 119 L CA 2.206 57.107 54.840 0.101 0.000 0.755 119 L CB -0.769 41.362 42.059 0.121 0.000 0.889 119 L HN 0.244 nan 8.230 nan 0.000 0.432 120 A N -0.377 122.489 122.820 0.078 0.000 1.865 120 A HA -0.292 4.028 4.320 0.000 0.000 0.217 120 A C 2.094 179.709 177.584 0.052 0.000 1.191 120 A CA 2.313 54.389 52.037 0.064 0.000 0.623 120 A CB -1.155 17.878 19.000 0.055 0.000 0.826 120 A HN 0.739 nan 8.150 nan 0.000 0.444 121 N N -0.836 117.891 118.700 0.046 0.000 2.104 121 N HA -0.208 4.532 4.740 0.000 0.000 0.190 121 N C 1.842 177.375 175.510 0.038 0.000 1.024 121 N CA 1.364 54.436 53.050 0.036 0.000 0.853 121 N CB -0.154 38.352 38.487 0.032 0.000 1.008 121 N HN 0.584 nan 8.380 nan 0.000 0.424 122 E N 1.541 121.770 120.200 0.049 0.000 2.150 122 E HA -0.032 4.318 4.350 0.000 0.000 0.193 122 E C 1.823 178.454 176.600 0.052 0.000 0.985 122 E CA 0.681 57.112 56.400 0.053 0.000 0.814 122 E CB -0.156 29.585 29.700 0.069 0.000 0.752 122 E HN 0.321 nan 8.360 nan 0.000 0.466 123 L N -0.075 121.183 121.223 0.057 0.000 2.275 123 L HA -0.116 4.224 4.340 0.000 0.000 0.215 123 L C 2.221 179.098 176.870 0.013 0.000 1.119 123 L CA 0.971 55.833 54.840 0.038 0.000 0.790 123 L CB -0.186 41.904 42.059 0.051 0.000 0.919 123 L HN 0.098 nan 8.230 nan 0.000 0.443 124 S N -0.406 115.306 115.700 0.020 0.000 2.327 124 S HA -0.124 4.346 4.470 0.000 0.000 0.213 124 S C 1.448 176.053 174.600 0.008 0.000 1.032 124 S CA 0.934 59.140 58.200 0.011 0.000 0.960 124 S CB -0.268 62.941 63.200 0.016 0.000 0.900 124 S HN 0.369 nan 8.310 nan 0.000 0.469 125 D N 2.433 122.841 120.400 0.014 0.000 2.157 125 D HA -0.150 4.490 4.640 0.000 0.000 0.191 125 D C 2.013 178.319 176.300 0.011 0.000 1.004 125 D CA 1.522 55.530 54.000 0.013 0.000 0.854 125 D CB -0.577 40.233 40.800 0.017 0.000 0.936 125 D HN 0.397 nan 8.370 nan 0.000 0.446 126 A N 0.841 123.669 122.820 0.013 0.000 1.940 126 A HA -0.042 4.278 4.320 0.000 0.000 0.219 126 A C 2.176 179.756 177.584 -0.007 0.000 1.176 126 A CA 1.981 54.025 52.037 0.011 0.000 0.631 126 A CB -0.841 18.166 19.000 0.012 0.000 0.814 126 A HN 0.250 nan 8.150 nan 0.000 0.446 127 A N -0.128 122.681 122.820 -0.018 0.000 2.277 127 A HA 0.050 4.370 4.320 0.000 0.000 0.208 127 A C 1.006 178.582 177.584 -0.014 0.000 1.202 127 A CA 1.419 53.440 52.037 -0.027 0.000 0.762 127 A CB -0.412 18.571 19.000 -0.028 0.000 0.770 127 A HN 0.707 nan 8.150 nan 0.000 0.487 128 E N -1.531 118.666 120.200 -0.005 0.000 3.042 128 E HA 0.030 4.380 4.350 0.000 0.000 0.144 128 E C -0.685 175.918 176.600 0.006 0.000 0.893 128 E CA -0.349 56.051 56.400 -0.000 0.000 1.422 128 E CB -1.781 27.919 29.700 -0.000 0.000 0.997 128 E HN 0.288 nan 8.360 nan 0.000 0.420 129 N N 1.734 120.440 118.700 0.010 0.000 2.568 129 N HA -0.169 4.571 4.740 0.000 0.000 0.277 129 N C 0.072 175.589 175.510 0.011 0.000 1.200 129 N CA 1.099 54.158 53.050 0.015 0.000 0.702 129 N CB -0.478 38.019 38.487 0.017 0.000 0.889 129 N HN 0.290 nan 8.380 nan 0.000 0.546 130 K N -0.445 119.962 120.400 0.011 0.000 2.782 130 K HA 0.194 4.514 4.320 0.000 0.000 0.193 130 K C 1.015 177.621 176.600 0.009 0.000 1.592 130 K CA 0.931 57.223 56.287 0.008 0.000 1.247 130 K CB 0.362 32.866 32.500 0.008 0.000 1.691 130 K HN 0.355 nan 8.250 nan 0.000 0.605 131 G N 0.639 109.449 108.800 0.016 0.000 2.621 131 G HA2 0.156 4.116 3.960 0.000 0.000 0.271 131 G HA3 0.156 4.116 3.960 0.000 0.000 0.271 131 G C 0.809 175.717 174.900 0.013 0.000 1.236 131 G CA 0.355 45.467 45.100 0.019 0.000 0.958 131 G HN 0.161 nan 8.290 nan 0.000 0.512 132 T N -0.629 113.932 114.554 0.011 0.000 2.962 132 T HA 0.048 4.398 4.350 0.000 0.000 0.270 132 T C 2.458 177.153 174.700 -0.009 0.000 1.088 132 T CA 1.268 63.361 62.100 -0.010 0.000 1.127 132 T CB -0.129 68.730 68.868 -0.014 0.000 0.883 132 T HN 0.604 nan 8.240 nan 0.000 0.493 133 A N 2.541 125.392 122.820 0.052 0.000 1.832 133 A HA 0.009 4.329 4.320 0.000 0.000 0.214 133 A C 2.715 180.375 177.584 0.126 0.000 1.200 133 A CA 1.779 53.898 52.037 0.137 0.000 0.610 133 A CB -1.270 17.839 19.000 0.182 0.000 0.842 133 A HN 0.532 nan 8.150 nan 0.000 0.444 134 V N -1.159 118.811 119.914 0.094 0.000 2.380 134 V HA -0.300 3.820 4.120 0.000 0.000 0.251 134 V C 2.266 178.371 176.094 0.017 0.000 1.063 134 V CA 2.559 64.905 62.300 0.077 0.000 1.055 134 V CB -1.031 30.821 31.823 0.049 0.000 0.657 134 V HN 0.546 nan 8.190 nan 0.000 0.455 135 K N 1.528 121.915 120.400 -0.021 0.000 2.009 135 K HA -0.303 4.017 4.320 0.000 0.000 0.210 135 K C 2.306 178.821 176.600 -0.143 0.000 1.049 135 K CA 2.577 58.825 56.287 -0.064 0.000 0.929 135 K CB -0.338 32.124 32.500 -0.063 0.000 0.714 135 K HN 0.569 nan 8.250 nan 0.000 0.440 136 K N 1.360 121.617 120.400 -0.237 0.000 2.032 136 K HA -0.179 4.141 4.320 0.000 0.000 0.209 136 K C 2.305 178.590 176.600 -0.526 0.000 1.048 136 K CA 1.575 57.572 56.287 -0.484 0.000 0.927 136 K CB -0.396 31.596 32.500 -0.847 0.000 0.712 136 K HN 0.069 nan 8.250 nan 0.000 0.441 137 R N 0.784 121.082 120.500 -0.337 0.000 2.115 137 R HA -0.203 4.137 4.340 0.000 0.000 0.239 137 R C 1.751 177.854 176.300 -0.327 0.000 1.133 137 R CA 2.162 58.186 56.100 -0.126 0.000 0.935 137 R CB -0.599 29.830 30.300 0.215 0.000 0.853 137 R HN 0.323 nan 8.270 nan 0.000 0.433 138 E N 0.803 120.922 120.200 -0.135 0.000 2.110 138 E HA -0.156 4.194 4.350 0.000 0.000 0.193 138 E C 1.740 178.285 176.600 -0.093 0.000 0.988 138 E CA 1.182 57.550 56.400 -0.053 0.000 0.804 138 E CB -0.309 29.392 29.700 0.001 0.000 0.745 138 E HN 0.448 nan 8.360 nan 0.000 0.458 139 D N 0.167 120.476 120.400 -0.151 0.000 2.117 139 D HA -0.122 4.518 4.640 0.000 0.000 0.197 139 D C 2.151 178.373 176.300 -0.131 0.000 0.987 139 D CA 0.928 54.848 54.000 -0.134 0.000 0.829 139 D CB -0.172 40.522 40.800 -0.177 0.000 0.961 139 D HN 0.059 nan 8.370 nan 0.000 0.460 140 V N 1.844 121.626 119.914 -0.221 0.000 2.233 140 V HA -0.243 3.877 4.120 0.000 0.000 0.247 140 V C 2.272 178.353 176.094 -0.022 0.000 1.050 140 V CA 1.703 63.912 62.300 -0.151 0.000 1.010 140 V CB -0.855 30.859 31.823 -0.181 0.000 0.637 140 V HN 0.249 nan 8.190 nan 0.000 0.444 141 H N 0.025 119.121 119.070 0.043 0.000 2.457 141 H HA -0.120 4.436 4.556 0.000 0.000 0.297 141 H C 2.387 177.731 175.328 0.027 0.000 1.092 141 H CA 1.710 57.784 56.048 0.043 0.000 1.309 141 H CB -0.359 29.430 29.762 0.046 0.000 1.382 141 H HN 0.356 nan 8.280 nan 0.000 0.535 142 R N -0.106 120.457 120.500 0.105 0.000 2.092 142 R HA -0.105 4.235 4.340 0.000 0.000 0.231 142 R C 2.276 178.607 176.300 0.053 0.000 1.119 142 R CA 1.130 57.266 56.100 0.060 0.000 0.970 142 R CB -0.049 30.262 30.300 0.020 0.000 0.864 142 R HN 0.146 nan 8.270 nan 0.000 0.440 143 M N 0.438 120.067 119.600 0.047 0.000 2.059 143 M HA -0.011 4.469 4.480 0.000 0.000 0.259 143 M C 0.789 177.136 176.300 0.079 0.000 1.072 143 M CA 1.619 56.950 55.300 0.052 0.000 1.117 143 M CB -0.198 32.426 32.600 0.039 0.000 1.320 143 M HN 0.163 nan 8.290 nan 0.000 0.408 144 A N -0.355 122.524 122.820 0.098 0.000 2.387 144 A HA 0.212 4.532 4.320 0.000 0.000 0.251 144 A C 0.974 178.607 177.584 0.082 0.000 1.113 144 A CA 0.576 52.675 52.037 0.104 0.000 0.794 144 A CB -0.126 18.948 19.000 0.123 0.000 1.069 144 A HN 0.703 nan 8.150 nan 0.000 0.506 145 E N -2.075 118.162 120.200 0.063 0.000 4.807 145 E HA -0.329 4.021 4.350 0.000 0.000 0.171 145 E C 1.219 177.832 176.600 0.022 0.000 1.266 145 E CA 3.110 59.529 56.400 0.033 0.000 2.327 145 E CB -1.830 27.889 29.700 0.031 0.000 1.829 145 E HN 1.462 nan 8.360 nan 0.000 0.414 146 A N -0.170 122.672 122.820 0.037 0.000 2.248 146 A HA 0.009 4.329 4.320 0.000 0.000 0.210 146 A C 1.471 179.079 177.584 0.040 0.000 1.174 146 A CA 1.329 53.382 52.037 0.027 0.000 0.750 146 A CB -0.195 18.827 19.000 0.037 0.000 0.780 146 A HN 0.407 nan 8.150 nan 0.000 0.478 147 N N -1.489 117.255 118.700 0.073 0.000 2.143 147 N HA 0.036 4.776 4.740 0.000 0.000 0.222 147 N C 0.981 176.556 175.510 0.108 0.000 1.264 147 N CA 0.091 53.240 53.050 0.166 0.000 0.897 147 N CB 0.409 39.066 38.487 0.283 0.000 1.092 147 N HN 0.490 nan 8.380 nan 0.000 0.516 148 K N 1.657 122.069 120.400 0.020 0.000 2.442 148 K HA 0.008 4.328 4.320 0.000 0.000 0.199 148 K C 1.728 178.268 176.600 -0.100 0.000 1.044 148 K CA 0.938 57.220 56.287 -0.008 0.000 0.941 148 K CB 0.074 32.564 32.500 -0.017 0.000 0.759 148 K HN 0.121 nan 8.250 nan 0.000 0.472 149 A N 0.101 122.763 122.820 -0.263 0.000 1.978 149 A HA -0.136 4.184 4.320 0.000 0.000 0.220 149 A C 1.597 178.888 177.584 -0.487 0.000 1.170 149 A CA 1.314 53.082 52.037 -0.449 0.000 0.636 149 A CB -0.614 17.964 19.000 -0.702 0.000 0.810 149 A HN 0.418 nan 8.150 nan 0.000 0.448 150 F N -0.238 119.637 119.950 -0.125 0.000 2.664 150 F HA 0.393 4.920 4.527 0.000 0.000 0.296 150 F C 1.724 177.467 175.800 -0.094 0.000 1.125 150 F CA -0.088 57.814 58.000 -0.163 0.000 1.444 150 F CB -0.264 38.590 39.000 -0.244 0.000 1.114 150 F HN 0.211 nan 8.300 nan 0.000 0.576 151 A N 0.000 122.864 122.820 0.073 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.064 52.037 0.044 0.000 0.836 151 A CB 0.000 19.018 19.000 0.031 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486