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 3ix8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALVDGFLELE RSSGKLEWSA ILQKMASDLG FSKILFGLLP KDSQDYENAF DATA SEQUENCE IVGNYPAAWR EHYDRAGYAR VDPTVSHCTQ SVLPIFWEPS IYQTRKQHEF DATA SEQUENCE FEEASAAGLV YGLTMPLHGA RGELGALSLS VEAENRAEAN RFMESVLPTL DATA SEQUENCE WMLKDYALQS GAGLAF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 L N 2.341 123.558 121.223 -0.010 0.000 1.976 3 L HA -0.056 4.290 4.340 0.011 0.000 0.209 3 L C 2.206 178.992 176.870 -0.140 0.000 1.071 3 L CA 2.961 57.778 54.840 -0.038 0.000 0.746 3 L CB -0.520 41.551 42.059 0.020 0.000 0.890 3 L HN 0.559 nan 8.230 nan 0.000 0.432 4 V N 0.046 119.870 119.914 -0.150 0.000 2.332 4 V HA -0.315 3.812 4.120 0.011 0.000 0.248 4 V C 2.318 178.368 176.094 -0.072 0.000 1.055 4 V CA 1.935 64.125 62.300 -0.183 0.000 1.038 4 V CB -0.954 30.818 31.823 -0.084 0.000 0.651 4 V HN 0.440 nan 8.190 nan 0.000 0.450 5 D N 0.792 121.161 120.400 -0.051 0.000 2.133 5 D HA -0.146 4.500 4.640 0.011 0.000 0.195 5 D C 2.208 178.469 176.300 -0.064 0.000 0.997 5 D CA 1.718 55.691 54.000 -0.045 0.000 0.840 5 D CB -0.718 40.061 40.800 -0.034 0.000 0.947 5 D HN 0.469 nan 8.370 nan 0.000 0.452 6 G N -0.019 108.740 108.800 -0.067 0.000 2.421 6 G HA2 -0.295 3.672 3.960 0.011 0.000 0.216 6 G HA3 -0.295 3.672 3.960 0.011 0.000 0.216 6 G C 1.513 176.358 174.900 -0.092 0.000 1.171 6 G CA 0.575 45.624 45.100 -0.084 0.000 0.775 6 G HN 0.271 nan 8.290 nan 0.000 0.543 7 F N 1.494 121.291 119.950 -0.255 0.000 2.095 7 F HA -0.045 4.488 4.527 0.011 0.000 0.298 7 F C 2.455 178.172 175.800 -0.138 0.000 1.104 7 F CA 1.304 59.158 58.000 -0.242 0.000 1.232 7 F CB -0.364 38.348 39.000 -0.480 0.000 0.987 7 F HN 0.056 nan 8.300 nan 0.000 0.475 8 L N -0.097 120.965 121.223 -0.268 0.000 2.083 8 L HA -0.205 4.142 4.340 0.011 0.000 0.209 8 L C 2.471 179.193 176.870 -0.246 0.000 1.083 8 L CA 1.634 56.294 54.840 -0.301 0.000 0.752 8 L CB -0.866 41.120 42.059 -0.121 0.000 0.899 8 L HN 0.206 nan 8.230 nan 0.000 0.433 9 E N 0.341 120.432 120.200 -0.181 0.000 2.058 9 E HA -0.237 4.119 4.350 0.011 0.000 0.194 9 E C 2.365 178.860 176.600 -0.175 0.000 0.997 9 E CA 1.234 57.544 56.400 -0.150 0.000 0.801 9 E CB -0.183 29.441 29.700 -0.127 0.000 0.746 9 E HN 0.442 nan 8.360 nan 0.000 0.450 10 L N 1.058 122.134 121.223 -0.244 0.000 2.043 10 L HA -0.215 4.131 4.340 0.011 0.000 0.212 10 L C 2.265 179.079 176.870 -0.094 0.000 1.075 10 L CA 1.065 55.758 54.840 -0.245 0.000 0.752 10 L CB -0.324 41.533 42.059 -0.336 0.000 0.891 10 L HN 0.073 nan 8.230 nan 0.000 0.432 11 E N -0.011 120.029 120.200 -0.266 0.000 2.511 11 E HA -0.056 4.300 4.350 0.011 0.000 0.196 11 E C 1.585 178.107 176.600 -0.130 0.000 1.066 11 E CA 0.503 56.765 56.400 -0.230 0.000 0.871 11 E CB 0.170 29.589 29.700 -0.468 0.000 0.863 11 E HN 0.488 nan 8.360 nan 0.000 0.520 12 R N 0.433 120.867 120.500 -0.109 0.000 2.472 12 R HA 0.106 4.452 4.340 0.011 0.000 0.279 12 R C 0.772 177.055 176.300 -0.029 0.000 0.953 12 R CA -0.043 56.018 56.100 -0.064 0.000 1.088 12 R CB 0.655 30.913 30.300 -0.070 0.000 1.197 12 R HN -0.026 nan 8.270 nan 0.000 0.536 13 S N -0.459 115.240 115.700 -0.003 0.000 2.652 13 S HA 0.393 4.869 4.470 0.011 0.000 0.270 13 S C 0.050 174.679 174.600 0.048 0.000 1.243 13 S CA -0.564 57.656 58.200 0.033 0.000 0.999 13 S CB 2.101 65.346 63.200 0.075 0.000 0.973 13 S HN -0.031 nan 8.310 nan 0.000 0.544 14 S N 0.416 116.144 115.700 0.047 0.000 2.594 14 S HA 0.692 5.168 4.470 0.011 0.000 0.296 14 S C 0.048 174.675 174.600 0.045 0.000 1.124 14 S CA 0.410 58.630 58.200 0.034 0.000 1.011 14 S CB 0.121 63.330 63.200 0.015 0.000 1.016 14 S HN 2.286 nan 8.310 nan 0.000 0.485 15 G N 3.786 112.607 108.800 0.036 0.000 2.758 15 G HA2 -0.175 3.791 3.960 0.011 0.000 0.686 15 G HA3 -0.175 3.791 3.960 0.011 0.000 0.686 15 G C 0.240 175.190 174.900 0.084 0.000 1.389 15 G CA 0.123 45.248 45.100 0.041 0.000 0.845 15 G HN 0.801 nan 8.290 nan 0.000 0.572 16 K N -0.196 120.252 120.400 0.080 0.000 2.057 16 K HA 0.006 4.332 4.320 0.011 0.000 0.206 16 K C 2.714 179.403 176.600 0.147 0.000 1.050 16 K CA 1.751 58.114 56.287 0.125 0.000 0.935 16 K CB -0.185 32.373 32.500 0.096 0.000 0.715 16 K HN 0.502 nan 8.250 nan 0.000 0.439 17 L N 1.937 123.215 121.223 0.092 0.000 1.989 17 L HA -0.206 4.141 4.340 0.011 0.000 0.211 17 L C 2.229 179.153 176.870 0.089 0.000 1.071 17 L CA 2.014 56.899 54.840 0.075 0.000 0.749 17 L CB -0.541 41.546 42.059 0.046 0.000 0.890 17 L HN 0.272 nan 8.230 nan 0.000 0.431 18 E N -1.536 118.719 120.200 0.091 0.000 2.077 18 E HA -0.310 4.047 4.350 0.011 0.000 0.193 18 E C 2.043 178.702 176.600 0.097 0.000 0.989 18 E CA 1.608 58.051 56.400 0.073 0.000 0.800 18 E CB -0.502 29.233 29.700 0.059 0.000 0.746 18 E HN 0.633 nan 8.360 nan 0.000 0.452 19 W N 1.413 122.694 121.300 -0.032 0.000 2.335 19 W HA -0.258 4.408 4.660 0.010 0.000 0.311 19 W C 2.762 179.247 176.519 -0.057 0.000 1.213 19 W CA 2.735 60.051 57.345 -0.049 0.000 1.274 19 W CB -0.436 28.999 29.460 -0.041 0.000 1.148 19 W HN 0.195 nan 8.180 nan 0.000 0.498 20 S N 0.220 116.093 115.700 0.287 0.000 2.382 20 S HA -0.189 4.288 4.470 0.011 0.000 0.228 20 S C 1.967 176.561 174.600 -0.009 0.000 1.027 20 S CA 1.516 59.802 58.200 0.144 0.000 0.991 20 S CB -1.138 62.147 63.200 0.141 0.000 0.823 20 S HN 0.313 nan 8.310 nan 0.000 0.469 21 A N 2.032 124.850 122.820 -0.004 0.000 1.877 21 A HA 0.079 4.405 4.320 0.011 0.000 0.216 21 A C 2.241 179.777 177.584 -0.079 0.000 1.186 21 A CA 1.512 53.533 52.037 -0.026 0.000 0.620 21 A CB -0.868 18.126 19.000 -0.009 0.000 0.822 21 A HN 0.595 nan 8.150 nan 0.000 0.443 22 I N -0.949 119.536 120.570 -0.142 0.000 2.179 22 I HA -0.237 3.940 4.170 0.011 0.000 0.242 22 I C 2.438 178.410 176.117 -0.242 0.000 1.088 22 I CA 1.323 62.505 61.300 -0.198 0.000 1.357 22 I CB -0.318 37.521 38.000 -0.268 0.000 1.051 22 I HN 0.383 nan 8.210 nan 0.000 0.409 23 L N 0.573 121.568 121.223 -0.380 0.000 2.046 23 L HA -0.246 4.101 4.340 0.011 0.000 0.208 23 L C 2.526 179.305 176.870 -0.151 0.000 1.077 23 L CA 1.871 56.493 54.840 -0.363 0.000 0.747 23 L CB -0.661 41.045 42.059 -0.588 0.000 0.896 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 Q N -0.657 119.087 119.800 -0.093 0.000 2.096 24 Q HA -0.276 4.070 4.340 0.011 0.000 0.204 24 Q C 2.271 178.275 176.000 0.007 0.000 0.982 24 Q CA 1.993 57.791 55.803 -0.010 0.000 0.850 24 Q CB -0.231 28.515 28.738 0.014 0.000 0.901 24 Q HN 0.497 nan 8.270 nan 0.000 0.422 25 K N 0.487 120.874 120.400 -0.021 0.000 2.097 25 K HA -0.098 4.229 4.320 0.011 0.000 0.205 25 K C 2.016 178.622 176.600 0.010 0.000 1.050 25 K CA 0.901 57.186 56.287 -0.003 0.000 0.938 25 K CB 0.063 32.550 32.500 -0.021 0.000 0.718 25 K HN 0.159 nan 8.250 nan 0.000 0.442 26 M N 0.195 119.786 119.600 -0.016 0.000 2.086 26 M HA -0.162 4.324 4.480 0.011 0.000 0.261 26 M C 2.345 178.692 176.300 0.079 0.000 1.067 26 M CA 1.808 57.114 55.300 0.011 0.000 1.116 26 M CB -0.273 32.309 32.600 -0.029 0.000 1.348 26 M HN 0.256 nan 8.290 nan 0.000 0.407 27 A N -0.277 122.595 122.820 0.086 0.000 1.873 27 A HA -0.136 4.190 4.320 0.011 0.000 0.215 27 A C 2.274 180.013 177.584 0.258 0.000 1.186 27 A CA 2.111 54.261 52.037 0.188 0.000 0.616 27 A CB -0.849 18.224 19.000 0.123 0.000 0.823 27 A HN 0.455 nan 8.150 nan 0.000 0.442 28 S N 0.451 116.246 115.700 0.159 0.000 2.359 28 S HA -0.171 4.305 4.470 0.011 0.000 0.224 28 S C 1.611 176.275 174.600 0.106 0.000 1.035 28 S CA 1.510 59.785 58.200 0.126 0.000 1.018 28 S CB -0.503 62.743 63.200 0.077 0.000 0.876 28 S HN 0.600 nan 8.310 nan 0.000 0.448 29 D N 1.095 121.551 120.400 0.093 0.000 2.149 29 D HA -0.049 4.598 4.640 0.011 0.000 0.198 29 D C 1.740 178.106 176.300 0.110 0.000 0.990 29 D CA 0.520 54.566 54.000 0.077 0.000 0.839 29 D CB -0.388 40.446 40.800 0.057 0.000 0.948 29 D HN 0.178 nan 8.370 nan 0.000 0.460 30 L N -0.595 120.732 121.223 0.174 0.000 2.291 30 L HA 0.112 4.459 4.340 0.011 0.000 0.214 30 L C 1.583 178.617 176.870 0.273 0.000 1.120 30 L CA 1.679 56.657 54.840 0.230 0.000 0.799 30 L CB -0.162 42.095 42.059 0.330 0.000 0.925 30 L HN 0.255 nan 8.230 nan 0.000 0.446 31 G N -3.275 105.638 108.800 0.187 0.000 2.205 31 G HA2 -0.226 3.740 3.960 0.011 0.000 0.180 31 G HA3 -0.226 3.740 3.960 0.011 0.000 0.180 31 G C 0.268 175.009 174.900 -0.265 0.000 1.004 31 G CA -0.141 44.924 45.100 -0.059 0.000 0.670 31 G HN 0.179 nan 8.290 nan 0.000 0.496 32 F N 0.917 120.967 119.950 0.168 0.000 2.378 32 F HA 0.692 5.225 4.527 0.010 0.000 0.319 32 F C 1.654 177.485 175.800 0.052 0.000 1.155 32 F CA 0.573 58.643 58.000 0.118 0.000 1.157 32 F CB 1.578 40.679 39.000 0.170 0.000 1.252 32 F HN 0.037 nan 8.300 nan 0.000 0.550 33 S N -0.199 115.665 115.700 0.274 0.000 2.559 33 S HA 0.266 4.743 4.470 0.011 0.000 0.212 33 S C 0.218 174.934 174.600 0.193 0.000 0.994 33 S CA 0.174 58.472 58.200 0.163 0.000 0.903 33 S CB 0.103 63.370 63.200 0.112 0.000 0.861 33 S HN 0.461 nan 8.310 nan 0.000 0.601 34 K N 1.167 121.712 120.400 0.242 0.000 2.203 34 K HA 0.604 4.930 4.320 0.011 0.000 0.251 34 K C -0.852 175.976 176.600 0.380 0.000 0.944 34 K CA -0.632 55.831 56.287 0.293 0.000 0.829 34 K CB 1.985 34.651 32.500 0.277 0.000 1.125 34 K HN 0.531 nan 8.250 nan 0.000 0.430 35 I N -0.908 119.868 120.570 0.343 0.000 2.865 35 I HA 0.619 4.795 4.170 0.011 0.000 0.302 35 I C -1.555 174.551 176.117 -0.018 0.000 1.140 35 I CA -1.215 60.215 61.300 0.216 0.000 1.021 35 I CB 2.017 40.079 38.000 0.104 0.000 1.233 35 I HN 0.529 nan 8.210 nan 0.000 0.427 36 L N 4.733 125.832 121.223 -0.207 0.000 2.438 36 L HA 0.598 4.944 4.340 0.011 0.000 0.270 36 L C -1.955 174.880 176.870 -0.058 0.000 0.972 36 L CA -0.561 54.053 54.840 -0.378 0.000 0.831 36 L CB 1.884 43.346 42.059 -0.995 0.000 1.273 36 L HN 0.751 nan 8.230 nan 0.000 0.405 37 F N 4.595 124.489 119.950 -0.094 0.000 2.402 37 F HA 0.805 5.339 4.527 0.011 0.000 0.355 37 F C 0.123 175.918 175.800 -0.010 0.000 1.123 37 F CA -0.320 57.693 58.000 0.022 0.000 1.021 37 F CB 1.416 40.531 39.000 0.192 0.000 1.160 37 F HN 0.454 nan 8.300 nan 0.000 0.451 38 G N 6.324 114.907 108.800 -0.361 0.000 2.495 38 G HA2 0.656 4.623 3.960 0.011 0.000 0.318 38 G HA3 0.656 4.623 3.960 0.011 0.000 0.318 38 G C -2.479 172.243 174.900 -0.296 0.000 1.257 38 G CA -0.712 44.258 45.100 -0.217 0.000 0.962 38 G HN 0.648 nan 8.290 nan 0.000 0.483 39 L N 1.029 122.237 121.223 -0.024 0.000 2.482 39 L HA 0.687 5.033 4.340 0.011 0.000 0.263 39 L C -1.051 175.959 176.870 0.235 0.000 0.957 39 L CA -0.553 54.317 54.840 0.049 0.000 0.836 39 L CB 2.136 44.251 42.059 0.093 0.000 1.324 39 L HN 0.488 nan 8.230 nan 0.000 0.406 40 L N 5.630 126.954 121.223 0.169 0.000 2.354 40 L HA 0.715 5.061 4.340 0.011 0.000 0.269 40 L C -2.247 174.589 176.870 -0.057 0.000 1.005 40 L CA -1.683 53.214 54.840 0.094 0.000 0.819 40 L CB 2.623 44.605 42.059 -0.130 0.000 1.311 40 L HN 0.461 nan 8.230 nan 0.000 0.423 41 P HA 0.069 nan 4.420 nan 0.000 0.276 41 P C -1.085 176.011 177.300 -0.340 0.000 1.261 41 P CA -0.685 61.979 63.100 -0.727 0.000 0.800 41 P CB 0.733 31.844 31.700 -0.981 0.000 1.066 42 K N 0.945 121.177 120.400 -0.280 0.000 2.530 42 K HA -0.139 4.187 4.320 0.011 0.000 0.280 42 K C 0.042 176.556 176.600 -0.144 0.000 1.004 42 K CA 0.933 57.124 56.287 -0.160 0.000 1.071 42 K CB -0.439 31.985 32.500 -0.128 0.000 0.876 42 K HN 0.436 nan 8.250 nan 0.000 0.487 43 D N 0.375 120.714 120.400 -0.103 0.000 2.946 43 D HA -0.171 4.476 4.640 0.011 0.000 0.202 43 D C -0.368 175.872 176.300 -0.099 0.000 1.068 43 D CA 1.215 55.164 54.000 -0.085 0.000 1.011 43 D CB -1.040 39.715 40.800 -0.074 0.000 1.105 43 D HN 0.452 nan 8.370 nan 0.000 0.425 44 S N -0.375 115.243 115.700 -0.137 0.000 2.525 44 S HA 0.354 4.831 4.470 0.011 0.000 0.278 44 S C 0.661 175.136 174.600 -0.209 0.000 1.234 44 S CA -0.138 57.968 58.200 -0.157 0.000 1.058 44 S CB 1.336 64.431 63.200 -0.176 0.000 0.983 44 S HN 0.105 nan 8.310 nan 0.000 0.495 45 Q N 2.242 121.926 119.800 -0.193 0.000 2.165 45 Q HA 0.135 4.481 4.340 0.011 0.000 0.245 45 Q C -1.001 174.843 176.000 -0.261 0.000 0.841 45 Q CA -0.145 55.495 55.803 -0.272 0.000 1.078 45 Q CB 0.508 29.221 28.738 -0.043 0.000 1.169 45 Q HN 0.619 nan 8.270 nan 0.000 0.475 46 D N -0.190 120.070 120.400 -0.233 0.000 2.713 46 D HA 0.016 4.663 4.640 0.011 0.000 0.229 46 D C 0.453 176.707 176.300 -0.076 0.000 1.136 46 D CA -0.180 53.764 54.000 -0.093 0.000 1.010 46 D CB -0.199 40.568 40.800 -0.054 0.000 1.084 46 D HN 0.145 nan 8.370 nan 0.000 0.495 47 Y N 0.688 121.012 120.300 0.039 0.000 2.207 47 Y HA -0.167 4.391 4.550 0.012 0.000 0.287 47 Y C 2.098 178.032 175.900 0.057 0.000 1.156 47 Y CA 1.172 59.305 58.100 0.056 0.000 1.182 47 Y CB -0.084 38.426 38.460 0.083 0.000 0.979 47 Y HN 0.333 nan 8.280 nan 0.000 0.521 48 E N -0.353 119.965 120.200 0.197 0.000 2.333 48 E HA -0.164 4.193 4.350 0.011 0.000 0.198 48 E C 0.399 177.046 176.600 0.078 0.000 1.007 48 E CA 0.979 57.452 56.400 0.122 0.000 0.845 48 E CB -0.318 29.434 29.700 0.087 0.000 0.766 48 E HN 0.627 nan 8.360 nan 0.000 0.507 49 N N -0.104 118.637 118.700 0.067 0.000 2.351 49 N HA 0.190 4.936 4.740 0.011 0.000 0.254 49 N C -0.719 174.836 175.510 0.075 0.000 1.241 49 N CA -0.359 52.725 53.050 0.057 0.000 0.883 49 N CB 1.306 39.820 38.487 0.044 0.000 1.202 49 N HN -0.003 nan 8.380 nan 0.000 0.512 50 A N 0.531 123.398 122.820 0.078 0.000 2.406 50 A HA 0.180 4.506 4.320 0.011 0.000 0.243 50 A C -0.300 177.366 177.584 0.137 0.000 1.082 50 A CA -0.193 51.908 52.037 0.107 0.000 0.786 50 A CB -0.009 19.044 19.000 0.088 0.000 1.029 50 A HN 0.406 nan 8.150 nan 0.000 0.495 51 F N 2.930 122.897 119.950 0.028 0.000 2.466 51 F HA 0.431 4.964 4.527 0.011 0.000 0.363 51 F C -0.389 175.412 175.800 0.001 0.000 1.109 51 F CA -0.457 57.528 58.000 -0.026 0.000 1.161 51 F CB 0.140 39.052 39.000 -0.147 0.000 1.117 51 F HN 0.263 nan 8.300 nan 0.000 0.539 52 I N 7.690 128.003 120.570 -0.428 0.000 2.433 52 I HA 0.405 4.582 4.170 0.011 0.000 0.292 52 I C -0.745 175.110 176.117 -0.438 0.000 1.001 52 I CA -0.870 60.237 61.300 -0.321 0.000 1.119 52 I CB 1.415 39.303 38.000 -0.185 0.000 1.289 52 I HN 0.264 nan 8.210 nan 0.000 0.438 53 V N 4.355 124.138 119.914 -0.218 0.000 2.735 53 V HA 0.989 5.115 4.120 0.011 0.000 0.310 53 V C 0.303 176.397 176.094 -0.000 0.000 1.061 53 V CA -0.065 62.179 62.300 -0.093 0.000 0.913 53 V CB 1.866 33.744 31.823 0.092 0.000 1.005 53 V HN 1.109 nan 8.190 nan 0.000 0.428 54 G N 4.057 112.861 108.800 0.007 0.000 2.325 54 G HA2 0.055 4.022 3.960 0.011 0.000 0.285 54 G HA3 0.055 4.022 3.960 0.011 0.000 0.285 54 G C -0.808 174.129 174.900 0.061 0.000 1.303 54 G CA -0.094 45.024 45.100 0.030 0.000 0.970 54 G HN 1.063 nan 8.290 nan 0.000 0.490 55 N N -1.185 117.591 118.700 0.127 0.000 2.351 55 N HA 0.280 5.027 4.740 0.011 0.000 0.254 55 N C -0.346 175.340 175.510 0.292 0.000 1.241 55 N CA -0.626 52.526 53.050 0.170 0.000 0.883 55 N CB 0.160 38.728 38.487 0.135 0.000 1.202 55 N HN 0.404 nan 8.380 nan 0.000 0.512 56 Y N 1.663 122.030 120.300 0.112 0.000 2.702 56 Y HA 0.159 4.716 4.550 0.011 0.000 0.336 56 Y C -1.705 174.281 175.900 0.145 0.000 1.235 56 Y CA -1.875 56.317 58.100 0.153 0.000 1.492 56 Y CB -0.125 38.460 38.460 0.209 0.000 1.308 56 Y HN 0.084 nan 8.280 nan 0.000 0.589 57 P HA 0.010 nan 4.420 nan 0.000 0.262 57 P C 0.016 177.456 177.300 0.232 0.000 1.182 57 P CA 0.574 63.791 63.100 0.194 0.000 0.761 57 P CB 0.718 32.501 31.700 0.139 0.000 0.795 58 A N 4.681 127.596 122.820 0.158 0.000 1.908 58 A HA -0.207 4.120 4.320 0.011 0.000 0.218 58 A C 2.121 179.789 177.584 0.139 0.000 1.181 58 A CA 2.184 54.298 52.037 0.128 0.000 0.627 58 A CB -1.490 17.560 19.000 0.083 0.000 0.818 58 A HN 0.544 nan 8.150 nan 0.000 0.445 59 A N -1.522 121.391 122.820 0.154 0.000 1.969 59 A HA -0.148 4.178 4.320 0.011 0.000 0.218 59 A C 2.066 179.812 177.584 0.271 0.000 1.169 59 A CA 1.202 53.337 52.037 0.164 0.000 0.635 59 A CB -0.805 18.277 19.000 0.138 0.000 0.810 59 A HN 0.884 nan 8.150 nan 0.000 0.445 60 W N 0.777 122.144 121.300 0.110 0.000 2.379 60 W HA -0.168 4.498 4.660 0.010 0.000 0.307 60 W C 2.190 178.829 176.519 0.200 0.000 1.200 60 W CA 1.381 58.809 57.345 0.139 0.000 1.297 60 W CB -0.212 29.273 29.460 0.041 0.000 1.140 60 W HN 0.296 nan 8.180 nan 0.000 0.507 61 R N 0.420 120.940 120.500 0.033 0.000 2.091 61 R HA -0.196 4.151 4.340 0.011 0.000 0.238 61 R C 2.128 178.387 176.300 -0.068 0.000 1.136 61 R CA 2.165 58.206 56.100 -0.099 0.000 0.959 61 R CB -0.520 29.790 30.300 0.017 0.000 0.856 61 R HN 0.315 nan 8.270 nan 0.000 0.437 62 E N -0.718 119.490 120.200 0.013 0.000 2.031 62 E HA -0.237 4.120 4.350 0.011 0.000 0.193 62 E C 1.928 178.546 176.600 0.030 0.000 0.994 62 E CA 1.311 57.726 56.400 0.025 0.000 0.800 62 E CB -0.230 29.496 29.700 0.043 0.000 0.752 62 E HN 0.518 nan 8.360 nan 0.000 0.447 63 H N -0.652 118.365 119.070 -0.089 0.000 2.289 63 H HA -0.248 4.315 4.556 0.011 0.000 0.296 63 H C 2.160 177.301 175.328 -0.312 0.000 1.091 63 H CA 1.686 57.650 56.048 -0.140 0.000 1.274 63 H CB -0.108 29.652 29.762 -0.003 0.000 1.364 63 H HN 0.237 nan 8.280 nan 0.000 0.490 64 Y N 1.362 121.354 120.300 -0.512 0.000 2.114 64 Y HA -0.289 4.268 4.550 0.011 0.000 0.282 64 Y C 2.120 177.837 175.900 -0.304 0.000 1.165 64 Y CA 1.960 59.745 58.100 -0.527 0.000 1.148 64 Y CB -0.188 37.904 38.460 -0.613 0.000 0.972 64 Y HN 0.347 nan 8.280 nan 0.000 0.504 65 D N -0.447 119.987 120.400 0.058 0.000 2.117 65 D HA -0.166 4.481 4.640 0.011 0.000 0.198 65 D C 2.228 178.490 176.300 -0.063 0.000 0.982 65 D CA 1.316 55.339 54.000 0.039 0.000 0.828 65 D CB -0.345 40.482 40.800 0.045 0.000 0.967 65 D HN 0.335 nan 8.370 nan 0.000 0.464 66 R N 0.416 120.866 120.500 -0.084 0.000 2.075 66 R HA 0.013 4.360 4.340 0.011 0.000 0.232 66 R C 1.774 177.976 176.300 -0.164 0.000 1.126 66 R CA 1.299 57.344 56.100 -0.092 0.000 0.963 66 R CB -0.082 30.178 30.300 -0.066 0.000 0.858 66 R HN 0.079 nan 8.270 nan 0.000 0.435 67 A N 0.019 122.650 122.820 -0.315 0.000 2.235 67 A HA 0.171 4.498 4.320 0.011 0.000 0.208 67 A C 1.234 178.537 177.584 -0.468 0.000 1.172 67 A CA 0.681 52.413 52.037 -0.509 0.000 0.786 67 A CB -0.373 17.953 19.000 -1.123 0.000 0.804 67 A HN 0.579 nan 8.150 nan 0.000 0.479 68 G N -1.445 107.148 108.800 -0.344 0.000 2.305 68 G HA2 -0.329 3.638 3.960 0.011 0.000 0.287 68 G HA3 -0.329 3.638 3.960 0.011 0.000 0.287 68 G C 0.407 175.147 174.900 -0.266 0.000 1.036 68 G CA 0.604 45.570 45.100 -0.223 0.000 0.887 68 G HN 0.439 nan 8.290 nan 0.000 0.505 69 Y N -0.546 119.422 120.300 -0.553 0.000 2.483 69 Y HA 0.061 4.618 4.550 0.013 0.000 0.291 69 Y C 2.901 178.310 175.900 -0.820 0.000 1.143 69 Y CA 0.805 58.420 58.100 -0.808 0.000 1.289 69 Y CB -0.741 37.038 38.460 -1.134 0.000 0.983 69 Y HN 0.526 nan 8.280 nan 0.000 0.556 70 A N 0.246 122.798 122.820 -0.446 0.000 2.024 70 A HA -0.224 4.103 4.320 0.011 0.000 0.220 70 A C 2.325 179.689 177.584 -0.366 0.000 1.164 70 A CA 1.543 53.389 52.037 -0.319 0.000 0.643 70 A CB -0.480 18.303 19.000 -0.362 0.000 0.806 70 A HN 0.425 nan 8.150 nan 0.000 0.451 71 R N -1.187 119.164 120.500 -0.247 0.000 2.236 71 R HA 0.036 4.383 4.340 0.011 0.000 0.208 71 R C 1.805 178.006 176.300 -0.165 0.000 1.036 71 R CA 1.127 57.128 56.100 -0.165 0.000 1.001 71 R CB -0.091 30.156 30.300 -0.089 0.000 0.896 71 R HN 0.538 nan 8.270 nan 0.000 0.464 72 V N -0.756 119.016 119.914 -0.237 0.000 3.307 72 V HA 0.068 4.194 4.120 0.011 0.000 0.244 72 V C 0.287 176.121 176.094 -0.433 0.000 1.196 72 V CA 0.030 62.174 62.300 -0.259 0.000 1.132 72 V CB 0.341 32.062 31.823 -0.170 0.000 0.875 72 V HN -0.001 nan 8.190 nan 0.000 0.468 73 D N 3.139 123.128 120.400 -0.685 0.000 2.554 73 D HA 0.030 4.676 4.640 0.011 0.000 0.251 73 D C -1.210 174.894 176.300 -0.326 0.000 1.213 73 D CA -1.123 52.419 54.000 -0.764 0.000 0.900 73 D CB 1.597 42.109 40.800 -0.479 0.000 1.135 73 D HN 0.349 nan 8.370 nan 0.000 0.522 74 P HA -0.129 nan 4.420 nan 0.000 0.226 74 P C 1.170 178.433 177.300 -0.062 0.000 1.153 74 P CA 0.968 63.979 63.100 -0.149 0.000 0.777 74 P CB -0.035 31.529 31.700 -0.226 0.000 0.794 75 T N -2.967 111.565 114.554 -0.038 0.000 2.857 75 T HA -0.042 4.315 4.350 0.011 0.000 0.266 75 T C 1.941 176.694 174.700 0.088 0.000 1.048 75 T CA 0.801 62.940 62.100 0.064 0.000 1.139 75 T CB -1.373 67.564 68.868 0.116 0.000 0.874 75 T HN -0.131 nan 8.240 nan 0.000 0.455 76 V N 2.948 122.870 119.914 0.012 0.000 2.295 76 V HA -0.181 3.945 4.120 0.011 0.000 0.246 76 V C 3.242 179.343 176.094 0.012 0.000 1.049 76 V CA 2.205 64.493 62.300 -0.020 0.000 1.024 76 V CB -1.076 30.639 31.823 -0.180 0.000 0.648 76 V HN 0.782 nan 8.190 nan 0.000 0.447 77 S N -0.671 115.024 115.700 -0.009 0.000 2.382 77 S HA -0.307 4.170 4.470 0.011 0.000 0.228 77 S C 2.009 176.643 174.600 0.057 0.000 1.027 77 S CA 1.696 59.906 58.200 0.016 0.000 0.991 77 S CB -0.857 62.339 63.200 -0.006 0.000 0.823 77 S HN 0.761 nan 8.310 nan 0.000 0.469 78 H N 0.997 120.069 119.070 0.004 0.000 2.319 78 H HA -0.113 4.450 4.556 0.011 0.000 0.299 78 H C 1.984 177.346 175.328 0.058 0.000 1.092 78 H CA 1.984 58.047 56.048 0.025 0.000 1.302 78 H CB -0.613 29.160 29.762 0.020 0.000 1.373 78 H HN 0.499 nan 8.280 nan 0.000 0.497 79 C N 0.820 120.167 119.300 0.079 0.000 2.411 79 C HA -0.135 4.331 4.460 0.011 0.000 0.279 79 C C 3.035 178.104 174.990 0.132 0.000 1.288 79 C CA 1.713 60.777 59.018 0.078 0.000 1.764 79 C CB -1.286 26.497 27.740 0.071 0.000 1.974 79 C HN 0.827 nan 8.230 nan 0.000 0.498 80 T N -1.246 113.363 114.554 0.091 0.000 3.007 80 T HA -0.140 4.217 4.350 0.011 0.000 0.270 80 T C 1.307 176.013 174.700 0.011 0.000 1.107 80 T CA 1.378 63.538 62.100 0.101 0.000 1.118 80 T CB -0.309 68.607 68.868 0.081 0.000 0.889 80 T HN 0.744 nan 8.240 nan 0.000 0.506 81 Q N -0.140 119.617 119.800 -0.071 0.000 2.280 81 Q HA 0.438 4.785 4.340 0.011 0.000 0.228 81 Q C 0.447 176.341 176.000 -0.178 0.000 0.857 81 Q CA -0.216 55.516 55.803 -0.118 0.000 0.939 81 Q CB 0.986 29.663 28.738 -0.102 0.000 1.114 81 Q HN 0.403 nan 8.270 nan 0.000 0.514 82 S N -0.316 115.244 115.700 -0.233 0.000 2.579 82 S HA 0.341 4.817 4.470 0.011 0.000 0.272 82 S C 0.011 174.579 174.600 -0.054 0.000 1.141 82 S CA -0.691 57.383 58.200 -0.210 0.000 0.843 82 S CB 1.919 64.876 63.200 -0.405 0.000 1.122 82 S HN 0.084 nan 8.310 nan 0.000 0.468 83 V N 1.701 121.625 119.914 0.017 0.000 3.621 83 V HA 0.534 4.660 4.120 0.011 0.000 0.285 83 V C 0.091 176.260 176.094 0.124 0.000 1.346 83 V CA 0.110 62.487 62.300 0.128 0.000 1.104 83 V CB -0.764 31.136 31.823 0.128 0.000 0.913 83 V HN 0.573 nan 8.190 nan 0.000 0.432 84 L N 2.034 123.343 121.223 0.144 0.000 2.379 84 L HA 0.547 4.893 4.340 0.011 0.000 0.269 84 L C -2.149 174.774 176.870 0.088 0.000 1.084 84 L CA -2.057 52.880 54.840 0.162 0.000 0.802 84 L CB 1.440 43.654 42.059 0.259 0.000 1.175 84 L HN 0.025 nan 8.230 nan 0.000 0.448 85 P HA 0.122 nan 4.420 nan 0.000 0.272 85 P C -0.864 176.242 177.300 -0.324 0.000 1.223 85 P CA -0.050 62.836 63.100 -0.356 0.000 0.784 85 P CB 1.226 32.511 31.700 -0.692 0.000 0.923 86 I N 2.062 122.376 120.570 -0.427 0.000 2.362 86 I HA 0.344 4.521 4.170 0.011 0.000 0.289 86 I C -0.772 175.178 176.117 -0.278 0.000 0.994 86 I CA -1.161 59.880 61.300 -0.431 0.000 1.158 86 I CB 0.317 37.922 38.000 -0.660 0.000 1.315 86 I HN 0.052 nan 8.210 nan 0.000 0.451 87 F N 6.521 126.457 119.950 -0.022 0.000 2.399 87 F HA 0.238 4.771 4.527 0.010 0.000 0.342 87 F C -0.269 175.664 175.800 0.222 0.000 1.106 87 F CA -0.129 57.889 58.000 0.030 0.000 1.196 87 F CB 0.577 39.591 39.000 0.024 0.000 1.163 87 F HN 0.397 nan 8.300 nan 0.000 0.547 88 W N 3.344 124.808 121.300 0.274 0.000 2.497 88 W HA 0.384 5.049 4.660 0.009 0.000 0.354 88 W C -0.301 176.398 176.519 0.299 0.000 1.111 88 W CA -0.918 56.583 57.345 0.259 0.000 1.510 88 W CB -0.795 28.849 29.460 0.306 0.000 1.466 88 W HN 0.497 nan 8.180 nan 0.000 0.409 89 E N 2.738 123.183 120.200 0.407 0.000 2.288 89 E HA 0.270 4.626 4.350 0.011 0.000 0.268 89 E C -1.669 175.066 176.600 0.225 0.000 0.885 89 E CA -1.913 54.663 56.400 0.293 0.000 0.767 89 E CB 2.584 32.400 29.700 0.193 0.000 1.220 89 E HN -0.114 nan 8.360 nan 0.000 0.427 90 P HA -0.265 nan 4.420 nan 0.000 0.217 90 P C 1.139 178.446 177.300 0.012 0.000 1.148 90 P CA 1.544 64.594 63.100 -0.083 0.000 0.834 90 P CB 0.122 31.675 31.700 -0.244 0.000 0.783 91 S N -0.201 115.509 115.700 0.017 0.000 2.440 91 S HA -0.179 4.297 4.470 0.011 0.000 0.238 91 S C 1.861 176.448 174.600 -0.021 0.000 1.010 91 S CA 1.299 59.506 58.200 0.012 0.000 0.972 91 S CB -1.665 61.548 63.200 0.023 0.000 0.774 91 S HN 0.373 nan 8.310 nan 0.000 0.501 92 I N -2.570 117.933 120.570 -0.112 0.000 2.928 92 I HA 0.194 4.370 4.170 0.011 0.000 0.266 92 I C -0.212 175.700 176.117 -0.342 0.000 1.234 92 I CA -0.010 61.137 61.300 -0.254 0.000 1.483 92 I CB -0.462 37.331 38.000 -0.346 0.000 1.097 92 I HN 0.063 nan 8.210 nan 0.000 0.455 93 Y N 2.343 122.632 120.300 -0.018 0.000 2.594 93 Y HA 0.392 4.945 4.550 0.006 0.000 0.342 93 Y C 1.140 177.094 175.900 0.089 0.000 1.010 93 Y CA -0.390 57.711 58.100 0.002 0.000 1.270 93 Y CB 0.743 39.130 38.460 -0.122 0.000 1.125 93 Y HN 0.127 nan 8.280 nan 0.000 0.513 94 Q N 0.745 120.678 119.800 0.222 0.000 2.481 94 Q HA 0.039 4.386 4.340 0.011 0.000 0.219 94 Q C 0.929 177.020 176.000 0.152 0.000 0.920 94 Q CA 0.528 56.444 55.803 0.187 0.000 0.915 94 Q CB 0.462 29.250 28.738 0.083 0.000 1.057 94 Q HN 0.709 nan 8.270 nan 0.000 0.581 95 T N -1.672 112.958 114.554 0.126 0.000 2.828 95 T HA 0.158 4.514 4.350 0.011 0.000 0.290 95 T C 0.833 175.566 174.700 0.056 0.000 1.019 95 T CA -0.511 61.624 62.100 0.058 0.000 1.031 95 T CB 1.660 70.554 68.868 0.044 0.000 1.001 95 T HN 0.154 nan 8.240 nan 0.000 0.531 96 R N 0.653 121.144 120.500 -0.015 0.000 2.091 96 R HA -0.103 4.243 4.340 0.011 0.000 0.238 96 R C 2.144 178.496 176.300 0.087 0.000 1.136 96 R CA 1.300 57.387 56.100 -0.022 0.000 0.959 96 R CB -0.188 30.096 30.300 -0.027 0.000 0.856 96 R HN 0.537 nan 8.270 nan 0.000 0.437 97 K N 0.613 121.066 120.400 0.090 0.000 2.103 97 K HA -0.182 4.144 4.320 0.011 0.000 0.207 97 K C 2.114 178.809 176.600 0.158 0.000 1.048 97 K CA 1.616 57.974 56.287 0.118 0.000 0.930 97 K CB -0.179 32.371 32.500 0.084 0.000 0.716 97 K HN 0.467 nan 8.250 nan 0.000 0.444 98 Q N -0.620 119.291 119.800 0.184 0.000 2.167 98 Q HA -0.107 4.239 4.340 0.011 0.000 0.202 98 Q C 2.078 178.307 176.000 0.382 0.000 0.970 98 Q CA 0.952 56.928 55.803 0.288 0.000 0.855 98 Q CB -0.080 28.822 28.738 0.273 0.000 0.911 98 Q HN 0.528 nan 8.270 nan 0.000 0.438 99 H N 0.451 119.616 119.070 0.157 0.000 2.353 99 H HA -0.098 4.460 4.556 0.005 0.000 0.300 99 H C 1.854 177.242 175.328 0.099 0.000 1.090 99 H CA 1.160 57.274 56.048 0.109 0.000 1.327 99 H CB 0.355 30.158 29.762 0.068 0.000 1.383 99 H HN 0.369 nan 8.280 nan 0.000 0.508 100 E N 0.310 120.642 120.200 0.220 0.000 2.058 100 E HA -0.188 4.169 4.350 0.011 0.000 0.194 100 E C 2.049 178.679 176.600 0.050 0.000 0.997 100 E CA 0.918 57.401 56.400 0.138 0.000 0.801 100 E CB -0.254 29.545 29.700 0.165 0.000 0.746 100 E HN 0.309 nan 8.360 nan 0.000 0.450 101 F N 1.301 121.162 119.950 -0.148 0.000 2.095 101 F HA -0.257 4.275 4.527 0.008 0.000 0.298 101 F C 2.130 177.746 175.800 -0.307 0.000 1.104 101 F CA 1.467 59.232 58.000 -0.392 0.000 1.232 101 F CB -0.446 38.291 39.000 -0.438 0.000 0.987 101 F HN -0.022 nan 8.300 nan 0.000 0.475 102 F N 1.581 121.246 119.950 -0.476 0.000 2.091 102 F HA -0.229 4.309 4.527 0.018 0.000 0.299 102 F C 2.236 177.646 175.800 -0.649 0.000 1.103 102 F CA 2.366 59.843 58.000 -0.872 0.000 1.228 102 F CB -0.788 37.539 39.000 -1.123 0.000 0.984 102 F HN 0.123 nan 8.300 nan 0.000 0.477 103 E N -0.218 119.707 120.200 -0.458 0.000 2.077 103 E HA -0.210 4.147 4.350 0.011 0.000 0.193 103 E C 2.136 178.432 176.600 -0.508 0.000 0.989 103 E CA 1.454 57.591 56.400 -0.438 0.000 0.800 103 E CB -0.210 29.409 29.700 -0.134 0.000 0.746 103 E HN 0.489 nan 8.360 nan 0.000 0.452 104 E N 0.369 120.304 120.200 -0.442 0.000 2.072 104 E HA -0.110 4.247 4.350 0.011 0.000 0.190 104 E C 2.086 178.120 176.600 -0.943 0.000 0.982 104 E CA 0.925 57.090 56.400 -0.391 0.000 0.803 104 E CB -0.185 29.520 29.700 0.008 0.000 0.755 104 E HN 0.232 nan 8.360 nan 0.000 0.453 105 A N 1.242 123.284 122.820 -1.297 0.000 1.930 105 A HA -0.159 4.168 4.320 0.011 0.000 0.217 105 A C 2.408 179.276 177.584 -1.193 0.000 1.175 105 A CA 1.830 52.885 52.037 -1.636 0.000 0.627 105 A CB -0.586 17.596 19.000 -1.365 0.000 0.815 105 A HN 0.251 nan 8.150 nan 0.000 0.443 106 S N -0.088 114.960 115.700 -1.086 0.000 2.370 106 S HA -0.109 4.367 4.470 0.011 0.000 0.226 106 S C 2.159 176.377 174.600 -0.635 0.000 1.033 106 S CA 1.715 59.382 58.200 -0.888 0.000 1.011 106 S CB -0.495 62.066 63.200 -1.066 0.000 0.852 106 S HN 0.862 nan 8.310 nan 0.000 0.457 107 A N 0.855 123.323 122.820 -0.588 0.000 1.972 107 A HA 0.257 4.583 4.320 0.011 0.000 0.219 107 A C 2.203 179.545 177.584 -0.402 0.000 1.169 107 A CA 1.649 53.446 52.037 -0.400 0.000 0.635 107 A CB -0.999 17.826 19.000 -0.292 0.000 0.810 107 A HN 0.818 nan 8.150 nan 0.000 0.446 108 A N -1.765 120.685 122.820 -0.617 0.000 2.278 108 A HA 0.429 4.756 4.320 0.011 0.000 0.212 108 A C 1.624 178.907 177.584 -0.501 0.000 1.213 108 A CA 1.070 52.754 52.037 -0.588 0.000 0.840 108 A CB -0.955 17.435 19.000 -1.017 0.000 0.866 108 A HN 1.870 nan 8.150 nan 0.000 0.489 109 G N -1.074 107.455 108.800 -0.451 0.000 2.132 109 G HA2 -0.189 3.778 3.960 0.011 0.000 0.234 109 G HA3 -0.189 3.778 3.960 0.011 0.000 0.234 109 G C -0.001 174.719 174.900 -0.301 0.000 0.989 109 G CA 0.195 45.106 45.100 -0.315 0.000 0.676 109 G HN 0.527 nan 8.290 nan 0.000 0.522 110 L N 0.986 121.931 121.223 -0.463 0.000 2.417 110 L HA 0.448 4.795 4.340 0.011 0.000 0.258 110 L C 1.341 178.049 176.870 -0.270 0.000 1.088 110 L CA -0.784 53.852 54.840 -0.340 0.000 0.975 110 L CB 0.986 42.649 42.059 -0.661 0.000 1.341 110 L HN 0.036 nan 8.230 nan 0.000 0.431 111 V N 0.215 120.076 119.914 -0.089 0.000 2.743 111 V HA 0.114 4.241 4.120 0.011 0.000 0.237 111 V C -0.066 176.056 176.094 0.047 0.000 1.113 111 V CA 0.564 62.744 62.300 -0.199 0.000 1.141 111 V CB 0.145 31.647 31.823 -0.535 0.000 0.873 111 V HN 0.349 nan 8.190 nan 0.000 0.486 112 Y N 0.054 120.575 120.300 0.369 0.000 2.409 112 Y HA 0.803 5.359 4.550 0.009 0.000 0.339 112 Y C 0.589 176.586 175.900 0.161 0.000 1.033 112 Y CA -0.338 57.951 58.100 0.315 0.000 1.094 112 Y CB 1.551 40.113 38.460 0.171 0.000 1.210 112 Y HN 0.293 nan 8.280 nan 0.000 0.456 113 G N 1.193 109.983 108.800 -0.017 0.000 2.351 113 G HA2 0.431 4.397 3.960 0.011 0.000 0.279 113 G HA3 0.431 4.397 3.960 0.011 0.000 0.279 113 G C -2.109 172.027 174.900 -1.274 0.000 1.297 113 G CA -0.478 44.130 45.100 -0.820 0.000 0.886 113 G HN 0.938 nan 8.290 nan 0.000 0.493 114 L N -3.206 117.123 121.223 -1.490 0.000 2.568 114 L HA 0.970 5.317 4.340 0.011 0.000 0.257 114 L C -1.049 175.538 176.870 -0.472 0.000 1.024 114 L CA -0.967 53.282 54.840 -0.985 0.000 0.854 114 L CB 1.867 43.450 42.059 -0.794 0.000 1.460 114 L HN 0.650 nan 8.230 nan 0.000 0.409 115 T N 2.687 117.164 114.554 -0.129 0.000 2.812 115 T HA 0.622 4.978 4.350 0.011 0.000 0.282 115 T C -0.429 174.182 174.700 -0.149 0.000 0.990 115 T CA -0.506 61.613 62.100 0.032 0.000 0.960 115 T CB 1.484 70.519 68.868 0.278 0.000 0.948 115 T HN 0.456 nan 8.240 nan 0.000 0.438 116 M N 4.236 123.729 119.600 -0.178 0.000 2.088 116 M HA 0.354 4.840 4.480 0.011 0.000 0.346 116 M C -2.630 173.588 176.300 -0.137 0.000 1.111 116 M CA -3.213 51.942 55.300 -0.241 0.000 1.017 116 M CB 0.520 32.931 32.600 -0.315 0.000 1.568 116 M HN 0.133 nan 8.290 nan 0.000 0.445 117 P HA 0.253 nan 4.420 nan 0.000 0.269 117 P C -0.842 176.360 177.300 -0.163 0.000 1.209 117 P CA -0.036 63.013 63.100 -0.086 0.000 0.776 117 P CB 0.499 32.231 31.700 0.054 0.000 0.876 118 L N 4.099 125.129 121.223 -0.322 0.000 2.325 118 L HA 0.444 4.791 4.340 0.011 0.000 0.281 118 L C 0.120 176.688 176.870 -0.503 0.000 1.004 118 L CA -0.480 54.198 54.840 -0.271 0.000 0.823 118 L CB 1.171 43.103 42.059 -0.212 0.000 1.236 118 L HN 0.418 nan 8.230 nan 0.000 0.415 119 H N 2.703 121.777 119.070 0.008 0.000 2.970 119 H HA 0.315 4.877 4.556 0.010 0.000 0.315 119 H C 0.079 175.423 175.328 0.027 0.000 0.992 119 H CA -0.445 55.610 56.048 0.012 0.000 1.363 119 H CB 2.037 31.801 29.762 0.004 0.000 1.532 119 H HN 0.788 nan 8.280 nan 0.000 0.514 120 G N 0.686 109.550 108.800 0.106 0.000 2.562 120 G HA2 0.339 4.305 3.960 0.011 0.000 0.275 120 G HA3 0.339 4.305 3.960 0.011 0.000 0.275 120 G C 0.907 175.856 174.900 0.081 0.000 1.196 120 G CA 0.046 45.203 45.100 0.095 0.000 0.908 120 G HN 0.632 nan 8.290 nan 0.000 0.524 121 A N 0.044 122.906 122.820 0.070 0.000 2.015 121 A HA 0.012 4.339 4.320 0.011 0.000 0.219 121 A C 2.056 179.661 177.584 0.036 0.000 1.163 121 A CA 0.870 52.937 52.037 0.050 0.000 0.646 121 A CB -0.088 18.941 19.000 0.048 0.000 0.806 121 A HN 0.566 nan 8.150 nan 0.000 0.448 122 R N -1.484 119.037 120.500 0.036 0.000 2.609 122 R HA 0.323 4.670 4.340 0.011 0.000 0.326 122 R C 0.937 177.232 176.300 -0.010 0.000 1.090 122 R CA 0.427 56.533 56.100 0.010 0.000 1.072 122 R CB 0.117 30.422 30.300 0.008 0.000 1.330 122 R HN 0.573 nan 8.270 nan 0.000 0.572 123 G N 1.184 109.990 108.800 0.010 0.000 2.157 123 G HA2 -0.299 3.668 3.960 0.011 0.000 0.248 123 G HA3 -0.299 3.668 3.960 0.011 0.000 0.248 123 G C -0.237 174.660 174.900 -0.006 0.000 0.979 123 G CA -0.217 44.885 45.100 0.003 0.000 0.650 123 G HN 0.369 nan 8.290 nan 0.000 0.529 124 E N -0.587 119.617 120.200 0.007 0.000 2.442 124 E HA 0.494 4.851 4.350 0.011 0.000 0.262 124 E C 0.205 176.809 176.600 0.006 0.000 1.004 124 E CA -0.004 56.406 56.400 0.016 0.000 0.928 124 E CB 1.098 30.874 29.700 0.128 0.000 0.937 124 E HN 0.530 nan 8.360 nan 0.000 0.446 125 L N 1.811 123.016 121.223 -0.030 0.000 2.385 125 L HA 0.791 5.137 4.340 0.011 0.000 0.273 125 L C -0.149 176.649 176.870 -0.120 0.000 0.990 125 L CA 0.079 54.862 54.840 -0.095 0.000 0.821 125 L CB 1.635 43.670 42.059 -0.040 0.000 1.279 125 L HN 0.531 nan 8.230 nan 0.000 0.412 126 G N 2.712 111.379 108.800 -0.222 0.000 2.634 126 G HA2 0.863 4.830 3.960 0.011 0.000 0.309 126 G HA3 0.863 4.830 3.960 0.011 0.000 0.309 126 G C -2.108 172.652 174.900 -0.234 0.000 1.299 126 G CA -0.208 44.761 45.100 -0.219 0.000 0.798 126 G HN 1.044 nan 8.290 nan 0.000 0.490 127 A N -1.067 121.598 122.820 -0.259 0.000 2.574 127 A HA 0.720 5.047 4.320 0.011 0.000 0.297 127 A C -1.987 175.475 177.584 -0.203 0.000 1.062 127 A CA -0.511 51.422 52.037 -0.172 0.000 0.686 127 A CB 1.976 20.940 19.000 -0.060 0.000 1.285 127 A HN 1.661 nan 8.150 nan 0.000 0.403 128 L N 1.729 122.889 121.223 -0.106 0.000 2.316 128 L HA 0.691 5.038 4.340 0.011 0.000 0.280 128 L C -0.456 176.405 176.870 -0.015 0.000 1.006 128 L CA 0.232 55.058 54.840 -0.023 0.000 0.836 128 L CB 1.430 43.513 42.059 0.039 0.000 1.221 128 L HN 0.557 nan 8.230 nan 0.000 0.418 129 S N 5.376 121.112 115.700 0.060 0.000 2.509 129 S HA 0.871 5.347 4.470 0.011 0.000 0.297 129 S C -0.918 173.785 174.600 0.172 0.000 1.118 129 S CA -0.454 57.882 58.200 0.228 0.000 1.074 129 S CB 1.402 64.909 63.200 0.510 0.000 1.038 129 S HN 0.441 nan 8.310 nan 0.000 0.498 130 L N 2.275 123.513 121.223 0.025 0.000 2.470 130 L HA 0.498 4.844 4.340 0.011 0.000 0.268 130 L C 0.068 176.892 176.870 -0.078 0.000 0.964 130 L CA -0.447 54.328 54.840 -0.108 0.000 0.839 130 L CB 2.024 43.609 42.059 -0.790 0.000 1.276 130 L HN 0.703 nan 8.230 nan 0.000 0.403 131 S N 1.457 117.309 115.700 0.254 0.000 2.654 131 S HA 0.899 5.375 4.470 0.011 0.000 0.283 131 S C -0.392 174.409 174.600 0.335 0.000 1.180 131 S CA -0.757 57.596 58.200 0.254 0.000 1.021 131 S CB 1.990 65.439 63.200 0.416 0.000 1.018 131 S HN 0.282 nan 8.310 nan 0.000 0.532 132 V N 1.951 122.021 119.914 0.261 0.000 2.531 132 V HA 0.414 4.541 4.120 0.011 0.000 0.301 132 V C -0.598 175.579 176.094 0.139 0.000 1.034 132 V CA -0.738 61.659 62.300 0.161 0.000 0.865 132 V CB 1.713 33.642 31.823 0.177 0.000 0.995 132 V HN 0.893 nan 8.190 nan 0.000 0.424 133 E N 3.587 123.794 120.200 0.011 0.000 2.223 133 E HA 0.706 5.062 4.350 0.011 0.000 0.282 133 E C -0.062 176.522 176.600 -0.026 0.000 1.046 133 E CA 0.078 56.492 56.400 0.023 0.000 0.857 133 E CB 1.862 31.544 29.700 -0.030 0.000 1.055 133 E HN 0.858 nan 8.360 nan 0.000 0.409 134 A N 2.839 125.702 122.820 0.072 0.000 2.610 134 A HA 0.371 4.698 4.320 0.011 0.000 0.291 134 A C 0.254 177.870 177.584 0.054 0.000 1.086 134 A CA -0.593 51.427 52.037 -0.028 0.000 0.677 134 A CB 1.074 19.957 19.000 -0.196 0.000 1.278 134 A HN 0.508 nan 8.150 nan 0.000 0.414 135 E N -0.288 119.903 120.200 -0.015 0.000 2.385 135 E HA 0.051 4.408 4.350 0.011 0.000 0.194 135 E C -0.040 176.587 176.600 0.045 0.000 1.013 135 E CA 1.059 57.478 56.400 0.031 0.000 0.866 135 E CB 0.124 29.824 29.700 -0.000 0.000 0.832 135 E HN 0.717 nan 8.360 nan 0.000 0.500 136 N N -2.123 116.530 118.700 -0.079 0.000 2.927 136 N HA 0.112 4.859 4.740 0.011 0.000 0.248 136 N C -0.038 175.199 175.510 -0.455 0.000 1.443 136 N CA -0.808 52.182 53.050 -0.098 0.000 0.870 136 N CB 0.744 39.211 38.487 -0.033 0.000 1.444 136 N HN -0.255 nan 8.380 nan 0.000 0.519 137 R N -0.313 120.008 120.500 -0.298 0.000 2.091 137 R HA -0.103 4.243 4.340 0.011 0.000 0.238 137 R C 1.594 177.755 176.300 -0.232 0.000 1.136 137 R CA 2.032 57.944 56.100 -0.313 0.000 0.959 137 R CB -0.708 29.612 30.300 0.033 0.000 0.856 137 R HN 0.711 nan 8.270 nan 0.000 0.437 138 A N 0.956 123.693 122.820 -0.140 0.000 1.908 138 A HA -0.163 4.164 4.320 0.011 0.000 0.218 138 A C 1.929 179.447 177.584 -0.111 0.000 1.181 138 A CA 1.541 53.518 52.037 -0.100 0.000 0.627 138 A CB -0.359 18.603 19.000 -0.064 0.000 0.818 138 A HN 0.344 nan 8.150 nan 0.000 0.445 139 E N -0.212 119.905 120.200 -0.138 0.000 2.107 139 E HA -0.017 4.339 4.350 0.011 0.000 0.191 139 E C 2.366 178.902 176.600 -0.107 0.000 0.982 139 E CA 1.101 57.436 56.400 -0.109 0.000 0.809 139 E CB -0.655 28.981 29.700 -0.107 0.000 0.756 139 E HN 0.549 nan 8.360 nan 0.000 0.459 140 A N 1.611 124.295 122.820 -0.227 0.000 1.883 140 A HA -0.226 4.101 4.320 0.011 0.000 0.217 140 A C 1.978 179.554 177.584 -0.014 0.000 1.186 140 A CA 1.839 53.780 52.037 -0.160 0.000 0.624 140 A CB -0.872 17.877 19.000 -0.419 0.000 0.822 140 A HN 0.302 nan 8.150 nan 0.000 0.444 141 N N -1.271 117.381 118.700 -0.080 0.000 2.188 141 N HA -0.154 4.593 4.740 0.011 0.000 0.184 141 N C 2.048 177.523 175.510 -0.059 0.000 1.018 141 N CA 1.024 54.025 53.050 -0.082 0.000 0.858 141 N CB -0.143 38.262 38.487 -0.137 0.000 0.989 141 N HN 0.527 nan 8.380 nan 0.000 0.426 142 R N 0.539 121.017 120.500 -0.037 0.000 2.073 142 R HA -0.159 4.188 4.340 0.011 0.000 0.234 142 R C 2.070 178.375 176.300 0.008 0.000 1.134 142 R CA 1.289 57.377 56.100 -0.019 0.000 0.952 142 R CB -0.319 29.974 30.300 -0.012 0.000 0.850 142 R HN 0.213 nan 8.270 nan 0.000 0.433 143 F N 0.899 120.793 119.950 -0.093 0.000 2.102 143 F HA -0.164 4.369 4.527 0.010 0.000 0.298 143 F C 2.024 177.773 175.800 -0.086 0.000 1.105 143 F CA 1.707 59.640 58.000 -0.112 0.000 1.239 143 F CB -0.269 38.629 39.000 -0.170 0.000 0.991 143 F HN -0.017 nan 8.300 nan 0.000 0.474 144 M N 0.227 119.697 119.600 -0.217 0.000 2.080 144 M HA -0.254 4.233 4.480 0.011 0.000 0.260 144 M C 2.318 178.553 176.300 -0.109 0.000 1.068 144 M CA 2.306 57.501 55.300 -0.175 0.000 1.109 144 M CB -0.789 31.931 32.600 0.200 0.000 1.342 144 M HN 0.357 nan 8.290 nan 0.000 0.405 145 E N 0.532 120.691 120.200 -0.068 0.000 2.085 145 E HA -0.215 4.142 4.350 0.011 0.000 0.194 145 E C 1.905 178.465 176.600 -0.066 0.000 0.994 145 E CA 1.963 58.344 56.400 -0.033 0.000 0.801 145 E CB 0.001 29.674 29.700 -0.045 0.000 0.743 145 E HN 0.525 nan 8.360 nan 0.000 0.453 146 S N -0.187 115.427 115.700 -0.144 0.000 2.423 146 S HA -0.118 4.359 4.470 0.011 0.000 0.231 146 S C 1.860 176.368 174.600 -0.153 0.000 1.014 146 S CA 1.081 59.203 58.200 -0.131 0.000 0.965 146 S CB 0.079 63.207 63.200 -0.120 0.000 0.785 146 S HN 0.342 nan 8.310 nan 0.000 0.495 147 V N -2.246 117.514 119.914 -0.257 0.000 3.477 147 V HA 0.450 4.576 4.120 0.011 0.000 0.297 147 V C 1.692 177.789 176.094 0.005 0.000 1.433 147 V CA 0.030 62.230 62.300 -0.166 0.000 1.052 147 V CB -0.251 31.375 31.823 -0.328 0.000 0.895 147 V HN 0.303 nan 8.190 nan 0.000 0.438 148 L N 1.868 123.119 121.223 0.048 0.000 2.043 148 L HA 0.045 4.392 4.340 0.011 0.000 0.212 148 L C -0.072 176.953 176.870 0.257 0.000 1.075 148 L CA 2.752 57.707 54.840 0.190 0.000 0.752 148 L CB -1.447 40.770 42.059 0.264 0.000 0.891 148 L HN 0.293 nan 8.230 nan 0.000 0.432 149 P HA -0.100 nan 4.420 nan 0.000 0.216 149 P C 1.627 179.032 177.300 0.175 0.000 1.153 149 P CA 1.778 64.972 63.100 0.157 0.000 0.848 149 P CB -0.178 31.560 31.700 0.063 0.000 0.787 150 T N 0.350 114.986 114.554 0.136 0.000 2.684 150 T HA -0.159 4.197 4.350 0.011 0.000 0.267 150 T C 1.683 176.486 174.700 0.172 0.000 1.036 150 T CA 1.216 63.400 62.100 0.140 0.000 1.148 150 T CB -0.995 67.939 68.868 0.110 0.000 0.863 150 T HN 0.016 nan 8.240 nan 0.000 0.436 151 L N 0.229 121.555 121.223 0.172 0.000 2.083 151 L HA 0.021 4.367 4.340 0.011 0.000 0.209 151 L C 2.128 179.069 176.870 0.119 0.000 1.083 151 L CA 1.546 56.460 54.840 0.124 0.000 0.752 151 L CB -0.827 41.284 42.059 0.086 0.000 0.899 151 L HN 0.380 nan 8.230 nan 0.000 0.433 152 W N 0.065 121.379 121.300 0.023 0.000 2.342 152 W HA -0.233 4.433 4.660 0.011 0.000 0.297 152 W C 2.344 178.857 176.519 -0.011 0.000 1.213 152 W CA 1.996 59.343 57.345 0.005 0.000 1.251 152 W CB -0.287 29.177 29.460 0.006 0.000 1.136 152 W HN 0.273 nan 8.180 nan 0.000 0.526 153 M N -0.584 119.180 119.600 0.273 0.000 2.156 153 M HA -0.201 4.285 4.480 0.011 0.000 0.264 153 M C 2.318 178.701 176.300 0.139 0.000 1.067 153 M CA 1.212 56.589 55.300 0.128 0.000 1.131 153 M CB -1.090 31.610 32.600 0.166 0.000 1.368 153 M HN -0.109 nan 8.290 nan 0.000 0.416 154 L N 1.423 122.776 121.223 0.216 0.000 2.013 154 L HA -0.294 4.053 4.340 0.011 0.000 0.212 154 L C 2.506 179.475 176.870 0.165 0.000 1.073 154 L CA 2.019 56.992 54.840 0.222 0.000 0.753 154 L CB -0.321 41.821 42.059 0.139 0.000 0.890 154 L HN 0.282 nan 8.230 nan 0.000 0.432 155 K N -1.053 119.397 120.400 0.084 0.000 2.103 155 K HA -0.205 4.121 4.320 0.011 0.000 0.207 155 K C 1.575 178.240 176.600 0.109 0.000 1.048 155 K CA 1.977 58.309 56.287 0.073 0.000 0.930 155 K CB -0.581 31.885 32.500 -0.057 0.000 0.716 155 K HN 0.294 nan 8.250 nan 0.000 0.444 156 D N -0.205 120.218 120.400 0.039 0.000 2.123 156 D HA -0.078 4.569 4.640 0.011 0.000 0.200 156 D C 1.812 178.099 176.300 -0.022 0.000 0.976 156 D CA 0.989 54.980 54.000 -0.014 0.000 0.831 156 D CB -0.283 40.453 40.800 -0.106 0.000 0.974 156 D HN 0.212 nan 8.370 nan 0.000 0.469 157 Y N 1.553 121.848 120.300 -0.008 0.000 2.128 157 Y HA -0.143 4.414 4.550 0.011 0.000 0.284 157 Y C 2.512 178.536 175.900 0.208 0.000 1.154 157 Y CA 1.028 59.081 58.100 -0.079 0.000 1.149 157 Y CB -0.830 37.524 38.460 -0.178 0.000 0.976 157 Y HN -0.075 nan 8.280 nan 0.000 0.505 158 A N -0.374 122.668 122.820 0.371 0.000 1.933 158 A HA -0.162 4.164 4.320 0.011 0.000 0.218 158 A C 2.212 180.123 177.584 0.546 0.000 1.175 158 A CA 1.602 53.869 52.037 0.384 0.000 0.628 158 A CB -1.043 18.130 19.000 0.288 0.000 0.814 158 A HN 0.421 nan 8.150 nan 0.000 0.444 159 L N -0.518 121.006 121.223 0.501 0.000 1.994 159 L HA -0.167 4.180 4.340 0.011 0.000 0.208 159 L C 2.424 179.498 176.870 0.341 0.000 1.071 159 L CA 2.795 57.909 54.840 0.457 0.000 0.745 159 L CB -0.904 41.306 42.059 0.251 0.000 0.892 159 L HN 0.432 nan 8.230 nan 0.000 0.431 160 Q N -0.658 119.315 119.800 0.288 0.000 2.020 160 Q HA -0.196 4.150 4.340 0.011 0.000 0.202 160 Q C 2.553 178.741 176.000 0.313 0.000 0.982 160 Q CA 2.327 58.288 55.803 0.263 0.000 0.838 160 Q CB -0.676 28.202 28.738 0.233 0.000 0.899 160 Q HN 0.613 nan 8.270 nan 0.000 0.423 161 S N -1.107 114.872 115.700 0.464 0.000 2.348 161 S HA -0.088 4.388 4.470 0.011 0.000 0.221 161 S C 1.901 176.610 174.600 0.182 0.000 1.033 161 S CA 1.426 59.876 58.200 0.416 0.000 1.010 161 S CB -0.894 62.663 63.200 0.596 0.000 0.891 161 S HN 0.636 nan 8.310 nan 0.000 0.442 162 G N 0.698 109.609 108.800 0.185 0.000 2.422 162 G HA2 -0.039 3.928 3.960 0.011 0.000 0.218 162 G HA3 -0.039 3.928 3.960 0.011 0.000 0.218 162 G C 1.660 176.311 174.900 -0.415 0.000 1.146 162 G CA 0.961 45.785 45.100 -0.459 0.000 0.769 162 G HN 0.688 nan 8.290 nan 0.000 0.547 163 A N 0.840 123.614 122.820 -0.076 0.000 1.940 163 A HA 0.106 4.433 4.320 0.011 0.000 0.219 163 A C 2.663 180.136 177.584 -0.186 0.000 1.176 163 A CA 2.143 54.133 52.037 -0.079 0.000 0.631 163 A CB -0.925 18.144 19.000 0.114 0.000 0.814 163 A HN 0.526 nan 8.150 nan 0.000 0.446 164 G N -0.766 107.939 108.800 -0.157 0.000 2.421 164 G HA2 0.008 3.974 3.960 0.011 0.000 0.217 164 G HA3 0.008 3.974 3.960 0.011 0.000 0.217 164 G C 1.431 176.156 174.900 -0.290 0.000 1.143 164 G CA 1.059 46.071 45.100 -0.147 0.000 0.784 164 G HN 0.490 nan 8.290 nan 0.000 0.541 165 L N 1.036 121.958 121.223 -0.501 0.000 2.095 165 L HA 0.381 4.727 4.340 0.011 0.000 0.204 165 L C 2.915 179.282 176.870 -0.839 0.000 1.080 165 L CA 1.918 56.383 54.840 -0.624 0.000 0.759 165 L CB -0.583 40.956 42.059 -0.866 0.000 0.914 165 L HN 0.167 nan 8.230 nan 0.000 0.439 166 A N -1.272 120.737 122.820 -1.352 0.000 1.898 166 A HA 0.062 4.389 4.320 0.011 0.000 0.216 166 A C 0.520 177.397 177.584 -1.178 0.000 1.181 166 A CA 1.223 52.135 52.037 -1.874 0.000 0.620 166 A CB -0.482 16.921 19.000 -2.660 0.000 0.819 166 A HN 0.379 nan 8.150 nan 0.000 0.442 167 F N 0.000 119.755 119.950 -0.324 0.000 2.286 167 F HA 0.000 4.533 4.527 0.010 0.000 0.279 167 F CA 0.000 57.889 58.000 -0.184 0.000 1.383 167 F CB 0.000 38.913 39.000 -0.145 0.000 1.145 167 F HN 0.000 nan 8.300 nan 0.000 0.574