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 3eew_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 1.170 122.383 121.223 -0.016 0.000 3.066 2 L HA 0.296 4.636 4.340 -0.001 0.000 0.265 2 L C 0.028 176.875 176.870 -0.037 0.000 1.232 2 L CA -0.150 54.672 54.840 -0.030 0.000 1.031 2 L CB 0.119 42.176 42.059 -0.004 0.000 1.379 2 L HN 0.146 nan 8.230 nan 0.000 0.563 3 K N 1.334 121.715 120.400 -0.032 0.000 2.473 3 K HA 0.128 4.448 4.320 -0.001 0.000 0.277 3 K C 1.225 177.800 176.600 -0.041 0.000 1.052 3 K CA 0.971 57.244 56.287 -0.024 0.000 1.114 3 K CB 0.404 32.893 32.500 -0.018 0.000 0.869 3 K HN 0.375 nan 8.250 nan 0.000 0.481 4 G N 2.737 111.521 108.800 -0.026 0.000 2.420 4 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.221 4 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.221 4 G C -0.134 174.740 174.900 -0.044 0.000 1.117 4 G CA -0.416 44.663 45.100 -0.035 0.000 0.657 4 G HN 0.491 nan 8.290 nan 0.000 0.512 5 K N 1.864 122.222 120.400 -0.069 0.000 2.569 5 K HA 0.111 4.431 4.320 -0.001 0.000 0.280 5 K C 0.303 176.897 176.600 -0.009 0.000 0.984 5 K CA 0.798 57.043 56.287 -0.070 0.000 1.064 5 K CB 0.298 32.757 32.500 -0.068 0.000 0.866 5 K HN 0.570 nan 8.250 nan 0.000 0.492 6 K N 1.801 122.204 120.400 0.005 0.000 2.263 6 K HA 0.424 4.744 4.320 -0.001 0.000 0.272 6 K C -0.302 176.322 176.600 0.040 0.000 1.033 6 K CA -0.460 55.841 56.287 0.023 0.000 0.884 6 K CB 1.652 34.153 32.500 0.002 0.000 1.107 6 K HN 0.584 nan 8.250 nan 0.000 0.460 7 A N 2.457 125.305 122.820 0.048 0.000 2.313 7 A HA 0.831 5.151 4.320 -0.001 0.000 0.323 7 A C -0.865 176.746 177.584 0.045 0.000 1.133 7 A CA -0.715 51.353 52.037 0.051 0.000 0.847 7 A CB 1.275 20.309 19.000 0.058 0.000 1.308 7 A HN 0.402 nan 8.150 nan 0.000 0.475 8 V N -0.050 119.891 119.914 0.046 0.000 2.888 8 V HA 0.576 4.696 4.120 -0.001 0.000 0.309 8 V C -1.147 175.003 176.094 0.094 0.000 1.114 8 V CA -0.447 61.889 62.300 0.060 0.000 0.940 8 V CB 1.980 33.803 31.823 0.001 0.000 1.021 8 V HN 0.751 nan 8.190 nan 0.000 0.426 9 V N 2.531 122.529 119.914 0.140 0.000 2.532 9 V HA 0.384 4.504 4.120 -0.001 0.000 0.294 9 V C 0.246 176.418 176.094 0.130 0.000 1.036 9 V CA -0.517 61.852 62.300 0.116 0.000 0.876 9 V CB 2.144 34.017 31.823 0.084 0.000 1.012 9 V HN 1.064 nan 8.190 nan 0.000 0.432 10 T N 0.854 115.468 114.554 0.101 0.000 2.926 10 T HA 0.452 4.801 4.350 -0.001 0.000 0.307 10 T C 1.056 175.737 174.700 -0.033 0.000 1.059 10 T CA 0.553 62.659 62.100 0.010 0.000 1.122 10 T CB 1.144 69.996 68.868 -0.027 0.000 0.972 10 T HN 2.199 nan 8.240 nan 0.000 0.545 11 G N 1.963 110.702 108.800 -0.101 0.000 2.372 11 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.290 11 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.290 11 G C 0.459 175.345 174.900 -0.024 0.000 0.965 11 G CA 0.255 45.294 45.100 -0.101 0.000 1.263 11 G HN 1.719 nan 8.290 nan 0.000 0.498 12 S N -1.483 114.230 115.700 0.021 0.000 2.629 12 S HA 0.195 4.665 4.470 -0.001 0.000 0.236 12 S C 1.750 176.382 174.600 0.054 0.000 1.010 12 S CA 0.878 59.107 58.200 0.049 0.000 0.981 12 S CB 0.486 63.733 63.200 0.079 0.000 0.919 12 S HN 1.231 nan 8.310 nan 0.000 0.514 13 T N -0.732 113.849 114.554 0.044 0.000 3.160 13 T HA 0.318 4.668 4.350 -0.001 0.000 0.257 13 T C 0.497 175.207 174.700 0.017 0.000 1.147 13 T CA 0.478 62.592 62.100 0.024 0.000 1.064 13 T CB -0.249 68.622 68.868 0.005 0.000 0.949 13 T HN 0.407 nan 8.240 nan 0.000 0.526 14 S N -1.643 114.070 115.700 0.022 0.000 2.615 14 S HA 0.558 5.028 4.470 -0.001 0.000 0.268 14 S C 0.542 175.158 174.600 0.026 0.000 1.146 14 S CA 0.147 58.360 58.200 0.023 0.000 0.818 14 S CB 0.901 64.116 63.200 0.024 0.000 1.111 14 S HN 1.234 nan 8.310 nan 0.000 0.465 15 G N 2.398 111.215 108.800 0.028 0.000 2.578 15 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.313 15 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.313 15 G C 0.986 175.908 174.900 0.036 0.000 1.324 15 G CA 0.566 45.686 45.100 0.033 0.000 0.955 15 G HN 1.226 nan 8.290 nan 0.000 0.541 16 I N 1.249 121.844 120.570 0.042 0.000 2.145 16 I HA -0.227 3.942 4.170 -0.001 0.000 0.244 16 I C 3.138 179.275 176.117 0.034 0.000 1.075 16 I CA 2.167 63.492 61.300 0.041 0.000 1.332 16 I CB -0.945 37.083 38.000 0.047 0.000 1.033 16 I HN 0.670 nan 8.210 nan 0.000 0.410 17 G N 1.038 109.856 108.800 0.030 0.000 2.440 17 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.218 17 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.218 17 G C 1.652 176.574 174.900 0.037 0.000 1.154 17 G CA 0.856 45.973 45.100 0.029 0.000 0.767 17 G HN 0.294 nan 8.290 nan 0.000 0.552 18 L N 1.252 122.498 121.223 0.039 0.000 2.093 18 L HA 0.210 4.550 4.340 -0.001 0.000 0.208 18 L C 3.028 179.925 176.870 0.044 0.000 1.085 18 L CA 2.028 56.896 54.840 0.047 0.000 0.755 18 L CB -0.654 41.431 42.059 0.043 0.000 0.904 18 L HN 0.230 nan 8.230 nan 0.000 0.435 19 A N -0.645 122.198 122.820 0.037 0.000 1.902 19 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 19 A C 2.225 179.819 177.584 0.017 0.000 1.181 19 A CA 1.996 54.052 52.037 0.031 0.000 0.623 19 A CB -0.504 18.515 19.000 0.032 0.000 0.818 19 A HN 0.476 nan 8.150 nan 0.000 0.443 20 M N -0.370 119.243 119.600 0.021 0.000 2.082 20 M HA -0.215 4.265 4.480 -0.001 0.000 0.258 20 M C 2.562 178.866 176.300 0.006 0.000 1.069 20 M CA 1.856 57.165 55.300 0.015 0.000 1.102 20 M CB -1.266 31.348 32.600 0.024 0.000 1.336 20 M HN 0.501 nan 8.290 nan 0.000 0.404 21 A N -0.206 122.627 122.820 0.022 0.000 1.933 21 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 21 A C 2.292 179.862 177.584 -0.023 0.000 1.175 21 A CA 2.205 54.257 52.037 0.024 0.000 0.628 21 A CB -1.051 17.987 19.000 0.063 0.000 0.814 21 A HN 0.498 nan 8.150 nan 0.000 0.444 22 T N 0.014 114.552 114.554 -0.026 0.000 2.643 22 T HA -0.112 4.237 4.350 -0.001 0.000 0.264 22 T C 1.851 176.363 174.700 -0.313 0.000 1.045 22 T CA 1.541 63.578 62.100 -0.106 0.000 1.155 22 T CB -0.250 68.627 68.868 0.016 0.000 0.863 22 T HN 0.486 nan 8.240 nan 0.000 0.420 23 E N 1.170 121.265 120.200 -0.175 0.000 2.110 23 E HA -0.010 4.340 4.350 -0.001 0.000 0.193 23 E C 2.331 178.821 176.600 -0.183 0.000 0.988 23 E CA 0.599 56.892 56.400 -0.179 0.000 0.804 23 E CB -0.567 29.090 29.700 -0.070 0.000 0.745 23 E HN 0.456 nan 8.360 nan 0.000 0.458 24 L N 0.468 121.617 121.223 -0.123 0.000 1.994 24 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 24 L C 2.540 179.334 176.870 -0.128 0.000 1.071 24 L CA 1.325 56.118 54.840 -0.080 0.000 0.745 24 L CB -0.600 41.445 42.059 -0.023 0.000 0.892 24 L HN 0.084 nan 8.230 nan 0.000 0.431 25 A N 0.162 122.868 122.820 -0.189 0.000 1.865 25 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 25 A C 2.331 179.697 177.584 -0.363 0.000 1.191 25 A CA 2.109 54.028 52.037 -0.197 0.000 0.623 25 A CB -0.617 18.298 19.000 -0.141 0.000 0.826 25 A HN 0.348 nan 8.150 nan 0.000 0.444 26 K N -0.245 119.654 120.400 -0.835 0.000 2.362 26 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 26 K C 1.555 178.019 176.600 -0.227 0.000 1.045 26 K CA 1.144 56.986 56.287 -0.742 0.000 0.936 26 K CB -0.270 31.757 32.500 -0.788 0.000 0.747 26 K HN 0.419 nan 8.250 nan 0.000 0.467 27 A N -0.203 122.519 122.820 -0.164 0.000 2.251 27 A HA 0.238 4.558 4.320 -0.001 0.000 0.209 27 A C 1.181 178.746 177.584 -0.032 0.000 1.187 27 A CA 0.643 52.641 52.037 -0.065 0.000 0.823 27 A CB -0.016 18.959 19.000 -0.043 0.000 0.846 27 A HN 0.497 nan 8.150 nan 0.000 0.486 28 G N -2.371 106.411 108.800 -0.029 0.000 2.138 28 G HA2 0.228 4.188 3.960 -0.001 0.000 0.193 28 G HA3 0.228 4.188 3.960 -0.001 0.000 0.193 28 G C 0.172 175.075 174.900 0.005 0.000 0.998 28 G CA 0.070 45.172 45.100 0.003 0.000 0.668 28 G HN 1.496 nan 8.290 nan 0.000 0.516 29 A N -0.197 122.624 122.820 0.001 0.000 2.337 29 A HA 0.730 5.049 4.320 -0.001 0.000 0.331 29 A C -0.283 177.328 177.584 0.045 0.000 1.137 29 A CA -0.490 51.557 52.037 0.017 0.000 0.807 29 A CB 1.024 20.033 19.000 0.014 0.000 1.250 29 A HN 0.126 nan 8.150 nan 0.000 0.468 30 D N 0.854 121.294 120.400 0.067 0.000 2.302 30 D HA 0.419 5.058 4.640 -0.001 0.000 0.248 30 D C -0.143 176.232 176.300 0.125 0.000 1.094 30 D CA 0.401 54.471 54.000 0.117 0.000 0.897 30 D CB 1.607 42.504 40.800 0.160 0.000 1.200 30 D HN 0.578 nan 8.370 nan 0.000 0.429 31 V N -0.573 119.437 119.914 0.159 0.000 2.789 31 V HA 0.606 4.725 4.120 -0.001 0.000 0.311 31 V C -0.520 175.706 176.094 0.220 0.000 1.073 31 V CA -0.870 61.519 62.300 0.149 0.000 0.921 31 V CB 1.881 33.768 31.823 0.106 0.000 1.009 31 V HN 0.182 nan 8.190 nan 0.000 0.426 32 V N 6.085 126.109 119.914 0.184 0.000 2.435 32 V HA 0.598 4.718 4.120 -0.001 0.000 0.290 32 V C 0.205 176.434 176.094 0.226 0.000 1.030 32 V CA -0.284 62.144 62.300 0.214 0.000 0.881 32 V CB 1.309 33.185 31.823 0.088 0.000 0.983 32 V HN 0.998 nan 8.190 nan 0.000 0.445 33 I N 2.918 123.655 120.570 0.278 0.000 2.910 33 I HA 0.824 4.994 4.170 -0.001 0.000 0.310 33 I C -0.712 175.623 176.117 0.364 0.000 1.043 33 I CA -0.573 60.891 61.300 0.274 0.000 1.053 33 I CB 2.494 40.630 38.000 0.228 0.000 1.242 33 I HN 0.724 nan 8.210 nan 0.000 0.452 34 N N 1.935 120.805 118.700 0.284 0.000 3.046 34 N HA 0.730 5.469 4.740 -0.001 0.000 0.243 34 N C -0.792 174.804 175.510 0.143 0.000 1.452 34 N CA 0.217 53.420 53.050 0.256 0.000 0.882 34 N CB 1.759 40.205 38.487 -0.068 0.000 1.425 34 N HN 1.311 nan 8.380 nan 0.000 0.517 35 G N -0.637 108.255 108.800 0.153 0.000 2.359 35 G HA2 0.179 4.139 3.960 -0.001 0.000 0.303 35 G HA3 0.179 4.139 3.960 -0.001 0.000 0.303 35 G C -1.578 173.449 174.900 0.210 0.000 1.293 35 G CA -0.966 44.097 45.100 -0.062 0.000 0.964 35 G HN 0.446 nan 8.290 nan 0.000 0.531 36 F N 0.561 120.556 119.950 0.075 0.000 2.375 36 F HA 0.703 5.229 4.527 -0.000 0.000 0.317 36 F C 1.267 177.084 175.800 0.029 0.000 1.124 36 F CA 0.281 58.319 58.000 0.062 0.000 1.050 36 F CB 1.724 40.748 39.000 0.040 0.000 1.314 36 F HN 1.418 nan 8.300 nan 0.000 0.511 37 G N 0.419 109.358 108.800 0.232 0.000 2.359 37 G HA2 0.080 4.040 3.960 -0.001 0.000 0.303 37 G HA3 0.080 4.040 3.960 -0.001 0.000 0.303 37 G C -2.118 172.809 174.900 0.045 0.000 1.293 37 G CA -1.139 44.021 45.100 0.099 0.000 0.964 37 G HN 0.359 nan 8.290 nan 0.000 0.531 38 Q N 1.285 121.093 119.800 0.013 0.000 2.293 38 Q HA 0.375 4.714 4.340 -0.001 0.000 0.263 38 Q C -0.979 175.005 176.000 -0.027 0.000 1.002 38 Q CA -2.108 53.694 55.803 -0.002 0.000 0.910 38 Q CB 1.385 30.122 28.738 -0.003 0.000 1.185 38 Q HN 0.317 nan 8.270 nan 0.000 0.401 39 P HA -0.226 nan 4.420 nan 0.000 0.221 39 P C -0.190 177.079 177.300 -0.052 0.000 1.141 39 P CA 1.211 64.287 63.100 -0.039 0.000 0.794 39 P CB 0.646 32.355 31.700 0.014 0.000 0.764 40 E N 0.384 120.563 120.200 -0.035 0.000 2.021 40 E HA -0.120 4.230 4.350 -0.001 0.000 0.189 40 E C 1.972 178.546 176.600 -0.045 0.000 0.980 40 E CA 1.164 57.545 56.400 -0.031 0.000 0.803 40 E CB -0.898 28.792 29.700 -0.018 0.000 0.766 40 E HN 0.278 nan 8.360 nan 0.000 0.449 41 D N 0.806 121.180 120.400 -0.043 0.000 2.123 41 D HA -0.156 4.483 4.640 -0.001 0.000 0.196 41 D C 2.105 178.360 176.300 -0.075 0.000 0.992 41 D CA 0.961 54.934 54.000 -0.044 0.000 0.833 41 D CB -0.230 40.552 40.800 -0.030 0.000 0.954 41 D HN 0.181 nan 8.370 nan 0.000 0.455 42 I N 1.103 121.595 120.570 -0.129 0.000 2.208 42 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 42 I C 2.568 178.561 176.117 -0.208 0.000 1.097 42 I CA 1.056 62.210 61.300 -0.244 0.000 1.363 42 I CB -0.189 37.517 38.000 -0.489 0.000 1.051 42 I HN -0.082 nan 8.210 nan 0.000 0.413 43 E N 1.025 121.139 120.200 -0.143 0.000 2.107 43 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 43 E C 2.204 178.776 176.600 -0.045 0.000 0.982 43 E CA 0.841 57.197 56.400 -0.075 0.000 0.809 43 E CB -0.141 29.535 29.700 -0.041 0.000 0.756 43 E HN 0.344 nan 8.360 nan 0.000 0.459 44 R N 0.696 121.170 120.500 -0.044 0.000 2.080 44 R HA -0.156 4.184 4.340 -0.001 0.000 0.236 44 R C 1.891 178.178 176.300 -0.021 0.000 1.137 44 R CA 1.480 57.562 56.100 -0.030 0.000 0.943 44 R CB -0.050 30.234 30.300 -0.026 0.000 0.846 44 R HN 0.050 nan 8.270 nan 0.000 0.431 45 E N 0.639 120.826 120.200 -0.021 0.000 2.012 45 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 45 E C 2.018 178.630 176.600 0.019 0.000 1.007 45 E CA 1.072 57.475 56.400 0.004 0.000 0.816 45 E CB -0.617 29.085 29.700 0.003 0.000 0.762 45 E HN 0.341 nan 8.360 nan 0.000 0.451 46 R N 0.734 121.241 120.500 0.011 0.000 2.134 46 R HA -0.198 4.142 4.340 -0.001 0.000 0.248 46 R C 2.523 178.831 176.300 0.012 0.000 1.143 46 R CA 1.901 58.021 56.100 0.033 0.000 0.957 46 R CB -0.397 29.927 30.300 0.040 0.000 0.867 46 R HN 0.102 nan 8.270 nan 0.000 0.441 47 S N -0.619 115.076 115.700 -0.007 0.000 2.354 47 S HA -0.189 4.280 4.470 -0.001 0.000 0.219 47 S C 2.046 176.629 174.600 -0.029 0.000 1.035 47 S CA 2.507 60.694 58.200 -0.022 0.000 1.037 47 S CB -0.596 62.589 63.200 -0.025 0.000 0.956 47 S HN 0.737 nan 8.310 nan 0.000 0.428 48 T N 1.146 115.682 114.554 -0.029 0.000 2.607 48 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 48 T C 1.915 176.580 174.700 -0.059 0.000 1.049 48 T CA 1.704 63.769 62.100 -0.060 0.000 1.162 48 T CB -1.154 67.686 68.868 -0.047 0.000 0.863 48 T HN 0.380 nan 8.240 nan 0.000 0.424 49 L N 1.062 122.313 121.223 0.046 0.000 2.151 49 L HA -0.228 4.111 4.340 -0.001 0.000 0.215 49 L C 3.040 180.004 176.870 0.156 0.000 1.084 49 L CA 2.257 57.210 54.840 0.189 0.000 0.764 49 L CB -0.494 41.672 42.059 0.178 0.000 0.891 49 L HN 0.545 nan 8.230 nan 0.000 0.435 50 E N -0.771 119.452 120.200 0.038 0.000 2.051 50 E HA -0.161 4.188 4.350 -0.001 0.000 0.189 50 E C 2.109 178.692 176.600 -0.028 0.000 0.979 50 E CA 1.210 57.614 56.400 0.007 0.000 0.803 50 E CB 0.146 29.820 29.700 -0.042 0.000 0.761 50 E HN 0.522 nan 8.360 nan 0.000 0.451 51 S N -0.153 115.500 115.700 -0.077 0.000 2.501 51 S HA 0.046 4.515 4.470 -0.001 0.000 0.220 51 S C 1.775 176.265 174.600 -0.183 0.000 0.997 51 S CA 0.214 58.353 58.200 -0.101 0.000 0.919 51 S CB 0.189 63.337 63.200 -0.087 0.000 0.778 51 S HN 0.083 nan 8.310 nan 0.000 0.523 52 K N 0.207 120.396 120.400 -0.350 0.000 2.186 52 K HA 0.172 4.492 4.320 -0.001 0.000 0.202 52 K C 0.204 176.374 176.600 -0.715 0.000 1.052 52 K CA 0.843 56.745 56.287 -0.641 0.000 0.965 52 K CB -0.001 31.879 32.500 -1.032 0.000 0.746 52 K HN 0.456 nan 8.250 nan 0.000 0.457 53 F N -0.304 119.646 119.950 -0.000 0.000 2.706 53 F HA 0.345 4.872 4.527 -0.000 0.000 0.313 53 F C 0.717 176.517 175.800 0.000 0.000 1.096 53 F CA -0.140 57.862 58.000 0.003 0.000 1.219 53 F CB 0.852 39.858 39.000 0.009 0.000 1.051 53 F HN 0.042 nan 8.300 nan 0.000 0.568 54 G N 2.195 111.048 108.800 0.089 0.000 2.367 54 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.295 54 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.295 54 G C -0.352 174.592 174.900 0.073 0.000 1.019 54 G CA 0.351 45.485 45.100 0.057 0.000 1.224 54 G HN 0.766 nan 8.290 nan 0.000 0.510 55 V N -3.762 116.198 119.914 0.078 0.000 3.188 55 V HA 0.859 4.979 4.120 -0.001 0.000 0.305 55 V C 0.029 176.138 176.094 0.025 0.000 1.232 55 V CA -1.979 60.360 62.300 0.065 0.000 1.043 55 V CB 1.620 33.499 31.823 0.094 0.000 1.068 55 V HN 0.370 nan 8.190 nan 0.000 0.439 56 K N 1.476 121.885 120.400 0.016 0.000 2.218 56 K HA 0.805 5.125 4.320 -0.001 0.000 0.276 56 K C -0.238 176.288 176.600 -0.122 0.000 1.022 56 K CA 0.353 56.581 56.287 -0.097 0.000 0.946 56 K CB 1.520 34.020 32.500 0.001 0.000 1.000 56 K HN 1.222 nan 8.250 nan 0.000 0.468 57 A N 2.862 125.457 122.820 -0.375 0.000 2.427 57 A HA 0.632 4.951 4.320 -0.001 0.000 0.298 57 A C -1.710 175.643 177.584 -0.385 0.000 1.036 57 A CA -0.733 51.193 52.037 -0.183 0.000 0.701 57 A CB 0.628 19.614 19.000 -0.023 0.000 1.250 57 A HN 0.592 nan 8.150 nan 0.000 0.412 58 Y N -0.069 120.293 120.300 0.103 0.000 2.605 58 Y HA 0.705 5.254 4.550 -0.000 0.000 0.343 58 Y C -0.619 175.404 175.900 0.205 0.000 1.036 58 Y CA -1.258 56.917 58.100 0.124 0.000 1.065 58 Y CB 1.350 39.856 38.460 0.077 0.000 1.288 58 Y HN 0.723 nan 8.280 nan 0.000 0.481 59 Y N 1.275 121.719 120.300 0.240 0.000 2.485 59 Y HA 0.791 5.341 4.550 -0.000 0.000 0.345 59 Y C -1.788 174.230 175.900 0.197 0.000 0.998 59 Y CA -2.240 55.971 58.100 0.185 0.000 1.059 59 Y CB 1.433 39.970 38.460 0.129 0.000 1.234 59 Y HN 0.579 nan 8.280 nan 0.000 0.461 60 L N 6.086 126.930 121.223 -0.631 0.000 2.563 60 L HA 0.221 4.561 4.340 -0.001 0.000 0.259 60 L C -0.911 175.593 176.870 -0.609 0.000 1.034 60 L CA -0.647 53.911 54.840 -0.469 0.000 0.899 60 L CB 1.216 43.359 42.059 0.140 0.000 1.159 60 L HN 0.695 nan 8.230 nan 0.000 0.456 61 N N 2.626 120.806 118.700 -0.866 0.000 2.454 61 N HA 0.557 5.297 4.740 -0.001 0.000 0.254 61 N C -0.588 174.845 175.510 -0.127 0.000 1.228 61 N CA 0.440 53.316 53.050 -0.291 0.000 0.900 61 N CB 1.070 39.563 38.487 0.010 0.000 1.089 61 N HN 0.663 nan 8.380 nan 0.000 0.449 62 A N 2.343 125.114 122.820 -0.081 0.000 2.560 62 A HA 0.189 4.509 4.320 -0.001 0.000 0.300 62 A C -1.643 175.925 177.584 -0.028 0.000 1.062 62 A CA -0.832 51.152 52.037 -0.089 0.000 0.767 62 A CB 0.716 19.564 19.000 -0.253 0.000 1.288 62 A HN 0.660 nan 8.150 nan 0.000 0.396 63 D N 3.247 123.697 120.400 0.085 0.000 2.453 63 D HA 0.291 4.931 4.640 -0.001 0.000 0.223 63 D C 1.179 177.499 176.300 0.033 0.000 1.183 63 D CA -0.265 53.837 54.000 0.171 0.000 0.933 63 D CB 0.156 41.083 40.800 0.213 0.000 1.038 63 D HN 0.490 nan 8.370 nan 0.000 0.513 64 L N 2.245 123.428 121.223 -0.067 0.000 2.450 64 L HA -0.216 4.124 4.340 -0.001 0.000 0.225 64 L C 2.211 179.084 176.870 0.005 0.000 1.145 64 L CA 1.061 55.859 54.840 -0.071 0.000 0.801 64 L CB -0.607 41.370 42.059 -0.136 0.000 0.924 64 L HN 0.341 nan 8.230 nan 0.000 0.447 65 S N -2.075 113.645 115.700 0.034 0.000 2.561 65 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 65 S C 0.866 175.499 174.600 0.056 0.000 0.977 65 S CA 0.128 58.361 58.200 0.056 0.000 0.926 65 S CB -0.242 63.000 63.200 0.070 0.000 0.769 65 S HN 0.357 nan 8.310 nan 0.000 0.533 66 D N 1.543 121.964 120.400 0.036 0.000 2.500 66 D HA 0.605 5.245 4.640 -0.001 0.000 0.219 66 D C 1.263 177.540 176.300 -0.037 0.000 1.137 66 D CA 0.139 54.145 54.000 0.010 0.000 0.946 66 D CB 0.753 41.560 40.800 0.011 0.000 1.022 66 D HN 0.158 nan 8.370 nan 0.000 0.518 67 A N 3.728 126.499 122.820 -0.081 0.000 1.916 67 A HA -0.356 3.964 4.320 -0.001 0.000 0.224 67 A C 1.945 179.341 177.584 -0.313 0.000 1.366 67 A CA 2.226 54.040 52.037 -0.371 0.000 0.692 67 A CB -0.704 17.928 19.000 -0.612 0.000 0.841 67 A HN 0.562 nan 8.150 nan 0.000 0.480 68 Q N -0.913 118.774 119.800 -0.187 0.000 2.124 68 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 68 Q C 2.178 178.143 176.000 -0.057 0.000 0.977 68 Q CA 2.138 57.872 55.803 -0.115 0.000 0.850 68 Q CB -0.666 28.031 28.738 -0.069 0.000 0.901 68 Q HN 0.657 nan 8.270 nan 0.000 0.429 69 A N -0.615 122.185 122.820 -0.033 0.000 1.855 69 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 69 A C 2.315 179.925 177.584 0.043 0.000 1.191 69 A CA 2.342 54.383 52.037 0.007 0.000 0.613 69 A CB -1.529 17.475 19.000 0.007 0.000 0.829 69 A HN 0.562 nan 8.150 nan 0.000 0.442 70 T N -1.048 113.520 114.554 0.023 0.000 2.778 70 T HA -0.220 4.129 4.350 -0.001 0.000 0.269 70 T C 1.906 176.690 174.700 0.142 0.000 1.050 70 T CA 1.858 64.010 62.100 0.086 0.000 1.137 70 T CB -0.430 68.469 68.868 0.053 0.000 0.860 70 T HN 0.556 nan 8.240 nan 0.000 0.468 71 R N 0.376 120.896 120.500 0.035 0.000 2.093 71 R HA 0.033 4.372 4.340 -0.001 0.000 0.224 71 R C 2.147 178.452 176.300 0.009 0.000 1.101 71 R CA 1.378 57.481 56.100 0.005 0.000 0.979 71 R CB -0.207 30.059 30.300 -0.056 0.000 0.877 71 R HN 0.450 nan 8.270 nan 0.000 0.441 72 D N 0.391 120.805 120.400 0.023 0.000 2.264 72 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 72 D C 1.439 177.756 176.300 0.028 0.000 0.966 72 D CA 0.712 54.718 54.000 0.010 0.000 0.864 72 D CB -0.121 40.688 40.800 0.016 0.000 0.933 72 D HN 0.093 nan 8.370 nan 0.000 0.499 73 F N 2.160 122.077 119.950 -0.055 0.000 2.113 73 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 73 F C 1.965 177.729 175.800 -0.060 0.000 1.103 73 F CA 0.984 58.950 58.000 -0.058 0.000 1.248 73 F CB -0.387 38.583 39.000 -0.051 0.000 0.999 73 F HN -0.054 nan 8.300 nan 0.000 0.475 74 I N 0.434 120.792 120.570 -0.353 0.000 2.493 74 I HA 0.071 4.241 4.170 -0.001 0.000 0.254 74 I C 2.120 178.046 176.117 -0.319 0.000 1.160 74 I CA 1.419 62.453 61.300 -0.444 0.000 1.445 74 I CB -1.772 36.119 38.000 -0.182 0.000 1.086 74 I HN 0.082 nan 8.210 nan 0.000 0.433 75 A N 1.005 123.700 122.820 -0.209 0.000 1.854 75 A HA -0.115 4.205 4.320 -0.001 0.000 0.214 75 A C 2.396 179.872 177.584 -0.181 0.000 1.192 75 A CA 1.703 53.647 52.037 -0.156 0.000 0.611 75 A CB -0.739 18.202 19.000 -0.099 0.000 0.832 75 A HN 0.436 nan 8.150 nan 0.000 0.442 76 K N -0.212 120.080 120.400 -0.180 0.000 2.032 76 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 76 K C 2.110 178.563 176.600 -0.246 0.000 1.048 76 K CA 1.480 57.668 56.287 -0.165 0.000 0.927 76 K CB -0.353 32.084 32.500 -0.104 0.000 0.712 76 K HN 0.385 nan 8.250 nan 0.000 0.441 77 A N 0.520 123.101 122.820 -0.399 0.000 1.933 77 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 77 A C 2.269 179.651 177.584 -0.337 0.000 1.175 77 A CA 1.930 53.695 52.037 -0.453 0.000 0.628 77 A CB -0.803 17.705 19.000 -0.821 0.000 0.814 77 A HN 0.455 nan 8.150 nan 0.000 0.444 78 A N -0.430 122.219 122.820 -0.285 0.000 1.930 78 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 78 A C 2.010 179.485 177.584 -0.182 0.000 1.175 78 A CA 1.668 53.584 52.037 -0.201 0.000 0.627 78 A CB -0.485 18.420 19.000 -0.159 0.000 0.815 78 A HN 0.666 nan 8.150 nan 0.000 0.443 79 E N -0.056 120.037 120.200 -0.179 0.000 2.110 79 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 79 E C 2.036 178.520 176.600 -0.193 0.000 0.988 79 E CA 1.000 57.310 56.400 -0.150 0.000 0.804 79 E CB -0.221 29.406 29.700 -0.122 0.000 0.745 79 E HN 0.542 nan 8.360 nan 0.000 0.458 80 A N 0.696 123.341 122.820 -0.292 0.000 1.897 80 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 80 A C 2.122 179.351 177.584 -0.592 0.000 1.181 80 A CA 0.878 52.620 52.037 -0.493 0.000 0.620 80 A CB -0.431 18.153 19.000 -0.693 0.000 0.821 80 A HN 0.292 nan 8.150 nan 0.000 0.443 81 L N -1.344 119.618 121.223 -0.434 0.000 2.240 81 L HA 0.139 4.478 4.340 -0.001 0.000 0.211 81 L C 1.678 178.472 176.870 -0.128 0.000 1.106 81 L CA 0.666 55.357 54.840 -0.247 0.000 0.793 81 L CB -0.399 41.566 42.059 -0.156 0.000 0.927 81 L HN 0.584 nan 8.230 nan 0.000 0.446 82 G N 0.109 108.828 108.800 -0.134 0.000 2.212 82 G HA2 0.009 3.969 3.960 -0.001 0.000 0.255 82 G HA3 0.009 3.969 3.960 -0.001 0.000 0.255 82 G C 0.333 175.195 174.900 -0.063 0.000 1.062 82 G CA 0.044 45.095 45.100 -0.082 0.000 0.815 82 G HN 0.801 nan 8.290 nan 0.000 0.497 83 G N -1.611 107.145 108.800 -0.074 0.000 2.336 83 G HA2 0.546 4.506 3.960 -0.001 0.000 0.300 83 G HA3 0.546 4.506 3.960 -0.001 0.000 0.300 83 G C -1.505 173.365 174.900 -0.051 0.000 1.375 83 G CA -0.295 44.775 45.100 -0.049 0.000 0.885 83 G HN 1.239 nan 8.290 nan 0.000 0.599 84 L N 0.855 122.066 121.223 -0.020 0.000 2.680 84 L HA 0.372 4.712 4.340 -0.001 0.000 0.260 84 L C -0.482 176.421 176.870 0.055 0.000 0.975 84 L CA -0.551 54.284 54.840 -0.009 0.000 0.920 84 L CB 1.634 43.666 42.059 -0.044 0.000 1.234 84 L HN 0.716 nan 8.230 nan 0.000 0.429 85 D N 3.077 123.541 120.400 0.106 0.000 2.431 85 D HA 0.283 4.923 4.640 -0.001 0.000 0.235 85 D C 0.122 176.569 176.300 0.244 0.000 0.980 85 D CA 0.557 54.715 54.000 0.263 0.000 0.912 85 D CB 0.792 41.770 40.800 0.297 0.000 1.056 85 D HN 0.245 nan 8.370 nan 0.000 0.494 86 I N 1.188 121.851 120.570 0.154 0.000 2.474 86 I HA 0.374 4.543 4.170 -0.001 0.000 0.294 86 I C -1.395 174.746 176.117 0.040 0.000 1.005 86 I CA -1.113 60.242 61.300 0.092 0.000 1.113 86 I CB 2.399 40.464 38.000 0.107 0.000 1.289 86 I HN -0.114 nan 8.210 nan 0.000 0.436 87 L N 7.915 129.146 121.223 0.012 0.000 2.406 87 L HA 0.557 4.897 4.340 -0.001 0.000 0.272 87 L C -1.103 175.774 176.870 0.011 0.000 0.980 87 L CA -0.440 54.407 54.840 0.012 0.000 0.831 87 L CB 1.808 43.864 42.059 -0.004 0.000 1.253 87 L HN 0.302 nan 8.230 nan 0.000 0.406 88 V N 4.518 124.450 119.914 0.030 0.000 2.304 88 V HA 0.403 4.523 4.120 -0.001 0.000 0.278 88 V C -0.216 175.895 176.094 0.028 0.000 1.018 88 V CA -0.610 61.704 62.300 0.022 0.000 0.814 88 V CB 0.968 32.808 31.823 0.028 0.000 1.021 88 V HN 0.770 nan 8.190 nan 0.000 0.440 89 N N 3.680 122.386 118.700 0.011 0.000 2.555 89 N HA 0.138 4.878 4.740 -0.001 0.000 0.244 89 N C 0.908 176.410 175.510 -0.013 0.000 1.114 89 N CA -0.214 52.840 53.050 0.006 0.000 0.963 89 N CB 0.351 38.836 38.487 -0.004 0.000 1.276 89 N HN 0.703 nan 8.380 nan 0.000 0.510 90 N N 1.976 120.671 118.700 -0.009 0.000 2.508 90 N HA 0.109 4.848 4.740 -0.001 0.000 0.186 90 N C 0.135 175.628 175.510 -0.028 0.000 1.034 90 N CA -0.012 53.030 53.050 -0.015 0.000 0.885 90 N CB 0.149 38.636 38.487 0.001 0.000 1.135 90 N HN 0.433 nan 8.380 nan 0.000 0.435 91 A N -0.316 122.476 122.820 -0.047 0.000 2.622 91 A HA 0.424 4.744 4.320 -0.001 0.000 0.235 91 A C 0.672 178.223 177.584 -0.055 0.000 1.013 91 A CA 1.014 53.005 52.037 -0.077 0.000 0.765 91 A CB -0.884 18.032 19.000 -0.139 0.000 0.921 91 A HN 0.618 nan 8.150 nan 0.000 0.506 92 G N 0.430 109.211 108.800 -0.031 0.000 2.506 92 G HA2 0.618 4.577 3.960 -0.001 0.000 0.292 92 G HA3 0.618 4.577 3.960 -0.001 0.000 0.292 92 G C -0.844 174.097 174.900 0.069 0.000 1.425 92 G CA -0.155 44.949 45.100 0.007 0.000 0.788 92 G HN 1.701 nan 8.290 nan 0.000 0.490 93 I N -3.548 117.099 120.570 0.129 0.000 3.195 93 I HA 0.805 4.974 4.170 -0.001 0.000 0.313 93 I C -1.341 174.955 176.117 0.300 0.000 1.237 93 I CA -1.190 60.218 61.300 0.181 0.000 0.963 93 I CB 2.390 40.475 38.000 0.142 0.000 1.278 93 I HN 0.455 nan 8.210 nan 0.000 0.460 94 Q N 1.106 121.061 119.800 0.258 0.000 2.496 94 Q HA 0.553 4.893 4.340 -0.001 0.000 0.286 94 Q C -1.777 174.398 176.000 0.293 0.000 1.103 94 Q CA -0.701 55.256 55.803 0.256 0.000 0.813 94 Q CB 2.578 31.369 28.738 0.088 0.000 1.444 94 Q HN 0.862 nan 8.270 nan 0.000 0.443 95 H N -0.713 118.474 119.070 0.194 0.000 3.298 95 H HA 0.262 4.818 4.556 -0.001 0.000 0.328 95 H C -1.470 173.991 175.328 0.220 0.000 1.278 95 H CA 0.014 56.159 56.048 0.161 0.000 1.609 95 H CB 0.642 30.474 29.762 0.118 0.000 2.082 95 H HN 0.383 nan 8.280 nan 0.000 0.465 96 T N 3.673 118.083 114.554 -0.240 0.000 2.814 96 T HA 0.694 5.044 4.350 -0.001 0.000 0.297 96 T C -0.529 174.073 174.700 -0.163 0.000 0.956 96 T CA 0.680 62.728 62.100 -0.086 0.000 1.123 96 T CB 0.335 69.165 68.868 -0.064 0.000 0.902 96 T HN 0.788 nan 8.240 nan 0.000 0.528 97 A N 5.649 128.552 122.820 0.138 0.000 2.599 97 A HA 0.556 4.875 4.320 -0.001 0.000 0.306 97 A C -3.192 174.609 177.584 0.362 0.000 1.014 97 A CA -1.426 50.708 52.037 0.161 0.000 0.784 97 A CB 0.426 19.428 19.000 0.003 0.000 1.229 97 A HN 0.508 nan 8.150 nan 0.000 0.398 98 P HA 0.254 nan 4.420 nan 0.000 0.270 98 P C 1.043 178.493 177.300 0.249 0.000 1.227 98 P CA -0.260 62.952 63.100 0.186 0.000 0.788 98 P CB 0.447 32.214 31.700 0.112 0.000 0.926 99 I N 1.274 121.936 120.570 0.153 0.000 2.113 99 I HA -0.218 3.952 4.170 -0.001 0.000 0.238 99 I C 2.059 178.242 176.117 0.110 0.000 1.070 99 I CA 1.532 62.902 61.300 0.116 0.000 1.332 99 I CB -0.761 37.253 38.000 0.023 0.000 1.044 99 I HN 0.498 nan 8.210 nan 0.000 0.402 100 E N 1.541 121.782 120.200 0.068 0.000 2.501 100 E HA -0.218 4.132 4.350 -0.001 0.000 0.203 100 E C 0.529 177.170 176.600 0.068 0.000 1.072 100 E CA 1.118 57.546 56.400 0.047 0.000 0.885 100 E CB -0.409 29.309 29.700 0.029 0.000 0.813 100 E HN 0.646 nan 8.360 nan 0.000 0.556 101 E N -0.476 119.794 120.200 0.117 0.000 2.810 101 E HA 0.183 4.533 4.350 -0.001 0.000 0.214 101 E C -1.059 175.628 176.600 0.146 0.000 0.980 101 E CA -0.418 56.046 56.400 0.107 0.000 1.159 101 E CB 0.262 30.011 29.700 0.081 0.000 1.047 101 E HN 0.037 nan 8.360 nan 0.000 0.484 102 F N 2.753 122.748 119.950 0.075 0.000 2.438 102 F HA 0.254 4.781 4.527 -0.000 0.000 0.360 102 F C -2.056 173.791 175.800 0.077 0.000 1.118 102 F CA -2.561 55.514 58.000 0.125 0.000 1.164 102 F CB 0.599 39.694 39.000 0.158 0.000 1.131 102 F HN -0.138 nan 8.300 nan 0.000 0.527 103 P HA -0.110 nan 4.420 nan 0.000 0.258 103 P C 0.938 178.299 177.300 0.100 0.000 1.172 103 P CA 0.215 63.286 63.100 -0.049 0.000 0.762 103 P CB 0.385 31.961 31.700 -0.206 0.000 0.764 104 V N 1.803 121.779 119.914 0.103 0.000 2.546 104 V HA -0.291 3.829 4.120 -0.001 0.000 0.254 104 V C 1.582 177.795 176.094 0.198 0.000 1.076 104 V CA 2.228 64.615 62.300 0.146 0.000 1.087 104 V CB -1.186 30.678 31.823 0.068 0.000 0.674 104 V HN 0.537 nan 8.190 nan 0.000 0.470 105 D N -0.204 120.263 120.400 0.112 0.000 2.162 105 D HA -0.158 4.482 4.640 -0.001 0.000 0.203 105 D C 1.891 178.249 176.300 0.098 0.000 0.967 105 D CA 0.763 54.818 54.000 0.093 0.000 0.840 105 D CB -0.264 40.556 40.800 0.033 0.000 0.972 105 D HN 0.324 nan 8.370 nan 0.000 0.482 106 K N 0.677 121.096 120.400 0.032 0.000 2.097 106 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 106 K C 1.880 178.668 176.600 0.313 0.000 1.049 106 K CA 0.559 56.837 56.287 -0.015 0.000 0.933 106 K CB -0.649 31.528 32.500 -0.538 0.000 0.717 106 K HN 0.476 nan 8.250 nan 0.000 0.442 107 W N 2.549 124.023 121.300 0.290 0.000 2.379 107 W HA -0.165 4.494 4.660 -0.001 0.000 0.307 107 W C 1.205 177.799 176.519 0.124 0.000 1.200 107 W CA 1.203 58.701 57.345 0.255 0.000 1.297 107 W CB -0.369 29.211 29.460 0.200 0.000 1.140 107 W HN 0.098 nan 8.180 nan 0.000 0.507 108 N N 1.166 120.048 118.700 0.304 0.000 2.104 108 N HA -0.166 4.574 4.740 -0.001 0.000 0.190 108 N C 1.960 177.488 175.510 0.029 0.000 1.024 108 N CA 2.617 55.758 53.050 0.151 0.000 0.853 108 N CB -1.108 37.492 38.487 0.188 0.000 1.008 108 N HN 0.215 nan 8.380 nan 0.000 0.424 109 A N 0.934 123.786 122.820 0.054 0.000 1.898 109 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 109 A C 2.317 179.903 177.584 0.004 0.000 1.181 109 A CA 0.830 52.890 52.037 0.038 0.000 0.620 109 A CB -0.598 18.437 19.000 0.058 0.000 0.819 109 A HN 0.215 nan 8.150 nan 0.000 0.442 110 I N -0.020 120.547 120.570 -0.005 0.000 2.315 110 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 110 I C 2.066 178.082 176.117 -0.169 0.000 1.117 110 I CA 0.801 62.078 61.300 -0.038 0.000 1.404 110 I CB -0.213 37.802 38.000 0.026 0.000 1.071 110 I HN 0.257 nan 8.210 nan 0.000 0.419 111 I N 0.960 121.350 120.570 -0.300 0.000 2.353 111 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 111 I C 2.839 178.857 176.117 -0.165 0.000 1.119 111 I CA 1.380 62.470 61.300 -0.350 0.000 1.417 111 I CB -1.370 36.309 38.000 -0.536 0.000 1.078 111 I HN 0.139 nan 8.210 nan 0.000 0.421 112 A N 0.404 123.171 122.820 -0.088 0.000 1.969 112 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 112 A C 2.256 179.844 177.584 0.006 0.000 1.169 112 A CA 1.455 53.489 52.037 -0.006 0.000 0.635 112 A CB -0.513 18.505 19.000 0.030 0.000 0.810 112 A HN 0.366 nan 8.150 nan 0.000 0.445 113 L N -0.489 120.722 121.223 -0.020 0.000 2.187 113 L HA 0.163 4.503 4.340 -0.001 0.000 0.197 113 L C 1.467 178.306 176.870 -0.051 0.000 1.090 113 L CA 1.822 56.650 54.840 -0.020 0.000 0.781 113 L CB -0.757 41.295 42.059 -0.013 0.000 0.956 113 L HN 0.254 nan 8.230 nan 0.000 0.463 114 N N -0.658 117.991 118.700 -0.084 0.000 2.443 114 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 114 N C 1.247 176.674 175.510 -0.139 0.000 1.037 114 N CA 1.491 54.462 53.050 -0.131 0.000 0.896 114 N CB 0.085 38.456 38.487 -0.195 0.000 0.959 114 N HN 0.378 nan 8.380 nan 0.000 0.442 115 L N -1.699 119.453 121.223 -0.119 0.000 2.691 115 L HA 0.307 4.647 4.340 -0.001 0.000 0.185 115 L C 1.693 178.528 176.870 -0.059 0.000 1.081 115 L CA 0.701 55.477 54.840 -0.107 0.000 0.865 115 L CB -0.653 41.317 42.059 -0.147 0.000 1.370 115 L HN -0.169 nan 8.230 nan 0.000 0.488 116 S N 0.783 116.454 115.700 -0.049 0.000 2.359 116 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 116 S C 2.047 176.669 174.600 0.036 0.000 1.035 116 S CA 1.414 59.603 58.200 -0.019 0.000 1.018 116 S CB -0.710 62.517 63.200 0.046 0.000 0.876 116 S HN 0.621 nan 8.310 nan 0.000 0.448 117 A N 1.319 124.184 122.820 0.076 0.000 1.917 117 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 117 A C 2.339 179.955 177.584 0.052 0.000 1.182 117 A CA 1.850 53.946 52.037 0.099 0.000 0.633 117 A CB -1.033 17.990 19.000 0.038 0.000 0.819 117 A HN 0.371 nan 8.150 nan 0.000 0.448 118 V N -0.914 119.010 119.914 0.017 0.000 2.407 118 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 118 V C 2.280 178.384 176.094 0.018 0.000 1.055 118 V CA 2.079 64.383 62.300 0.007 0.000 1.049 118 V CB -1.157 30.659 31.823 -0.013 0.000 0.662 118 V HN 0.667 nan 8.190 nan 0.000 0.455 119 F N 1.146 121.017 119.950 -0.132 0.000 2.051 119 F HA -0.177 4.349 4.527 -0.001 0.000 0.296 119 F C 2.582 178.313 175.800 -0.115 0.000 1.122 119 F CA 2.029 59.927 58.000 -0.170 0.000 1.201 119 F CB -0.804 38.017 39.000 -0.298 0.000 0.978 119 F HN 0.196 nan 8.300 nan 0.000 0.472 120 H N 0.137 118.930 119.070 -0.463 0.000 2.290 120 H HA -0.068 4.487 4.556 -0.001 0.000 0.298 120 H C 2.570 177.711 175.328 -0.313 0.000 1.087 120 H CA 1.418 57.144 56.048 -0.538 0.000 1.291 120 H CB -1.328 28.331 29.762 -0.172 0.000 1.369 120 H HN 0.466 nan 8.280 nan 0.000 0.492 121 G N -0.200 108.591 108.800 -0.015 0.000 2.450 121 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 121 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 121 G C 1.790 176.656 174.900 -0.056 0.000 1.130 121 G CA 1.496 46.599 45.100 0.005 0.000 0.760 121 G HN 0.379 nan 8.290 nan 0.000 0.557 122 T N 1.462 115.956 114.554 -0.100 0.000 2.770 122 T HA 0.113 4.462 4.350 -0.001 0.000 0.263 122 T C 2.850 177.473 174.700 -0.128 0.000 1.039 122 T CA 1.282 63.326 62.100 -0.094 0.000 1.142 122 T CB -0.345 68.483 68.868 -0.067 0.000 0.868 122 T HN 0.356 nan 8.240 nan 0.000 0.435 123 A N 1.508 124.186 122.820 -0.238 0.000 1.940 123 A HA 0.109 4.429 4.320 -0.001 0.000 0.219 123 A C 2.543 180.044 177.584 -0.139 0.000 1.176 123 A CA 1.823 53.726 52.037 -0.224 0.000 0.631 123 A CB -0.951 17.791 19.000 -0.429 0.000 0.814 123 A HN 0.509 nan 8.150 nan 0.000 0.446 124 A N -1.032 121.710 122.820 -0.130 0.000 2.119 124 A HA 0.379 4.698 4.320 -0.001 0.000 0.217 124 A C 2.216 179.755 177.584 -0.077 0.000 1.153 124 A CA 1.621 53.606 52.037 -0.087 0.000 0.692 124 A CB -0.469 18.490 19.000 -0.069 0.000 0.799 124 A HN 0.914 nan 8.150 nan 0.000 0.458 125 A N -0.616 122.160 122.820 -0.074 0.000 1.973 125 A HA 0.308 4.628 4.320 -0.001 0.000 0.210 125 A C 1.950 179.502 177.584 -0.053 0.000 1.200 125 A CA 0.525 52.524 52.037 -0.064 0.000 0.707 125 A CB -0.428 18.538 19.000 -0.056 0.000 0.862 125 A HN 0.349 nan 8.150 nan 0.000 0.461 126 L N -0.018 121.172 121.223 -0.056 0.000 1.991 126 L HA -0.220 4.120 4.340 -0.001 0.000 0.221 126 L C -0.438 176.410 176.870 -0.036 0.000 1.079 126 L CA 2.307 57.119 54.840 -0.047 0.000 0.778 126 L CB -1.568 40.464 42.059 -0.045 0.000 0.893 126 L HN 0.213 nan 8.230 nan 0.000 0.437 127 P HA -0.239 nan 4.420 nan 0.000 0.218 127 P C 1.722 179.009 177.300 -0.023 0.000 1.154 127 P CA 1.760 64.843 63.100 -0.028 0.000 0.872 127 P CB -0.025 31.656 31.700 -0.031 0.000 0.790 128 I N -2.138 118.416 120.570 -0.028 0.000 2.202 128 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 128 I C 2.330 178.447 176.117 -0.001 0.000 1.091 128 I CA 1.558 62.846 61.300 -0.020 0.000 1.368 128 I CB -0.591 37.390 38.000 -0.031 0.000 1.058 128 I HN -0.076 nan 8.210 nan 0.000 0.410 129 M N -0.229 119.371 119.600 -0.000 0.000 2.175 129 M HA -0.207 4.273 4.480 -0.001 0.000 0.264 129 M C 2.281 178.592 176.300 0.018 0.000 1.063 129 M CA 1.675 56.987 55.300 0.021 0.000 1.119 129 M CB -0.566 32.028 32.600 -0.010 0.000 1.377 129 M HN 0.226 nan 8.290 nan 0.000 0.415 130 Q N 0.688 120.486 119.800 -0.003 0.000 2.030 130 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 130 Q C 2.153 178.158 176.000 0.009 0.000 0.986 130 Q CA 1.621 57.422 55.803 -0.003 0.000 0.843 130 Q CB -0.208 28.523 28.738 -0.012 0.000 0.904 130 Q HN 0.431 nan 8.270 nan 0.000 0.420 131 K N 0.707 121.112 120.400 0.007 0.000 2.032 131 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 131 K C 2.183 178.796 176.600 0.021 0.000 1.048 131 K CA 1.864 58.156 56.287 0.009 0.000 0.927 131 K CB -0.008 32.493 32.500 0.001 0.000 0.712 131 K HN 0.321 nan 8.250 nan 0.000 0.441 132 Q N -1.067 118.754 119.800 0.034 0.000 2.297 132 Q HA 0.002 4.341 4.340 -0.001 0.000 0.204 132 Q C 0.992 177.042 176.000 0.083 0.000 0.962 132 Q CA 1.110 56.945 55.803 0.053 0.000 0.879 132 Q CB 0.127 28.905 28.738 0.068 0.000 0.947 132 Q HN 0.393 nan 8.270 nan 0.000 0.462 133 G N 0.271 109.121 108.800 0.083 0.000 2.137 133 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.237 133 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.237 133 G C -0.769 174.237 174.900 0.178 0.000 1.002 133 G CA 0.284 45.439 45.100 0.092 0.000 0.702 133 G HN 0.488 nan 8.290 nan 0.000 0.515 134 W N -0.721 120.561 121.300 -0.029 0.000 3.624 134 W HA 0.542 5.201 4.660 -0.001 0.000 0.312 134 W C -0.065 176.433 176.519 -0.035 0.000 1.203 134 W CA 0.237 57.563 57.345 -0.032 0.000 1.225 134 W CB 1.445 30.886 29.460 -0.032 0.000 1.321 134 W HN 0.862 nan 8.180 nan 0.000 0.506 135 G N 3.921 112.417 108.800 -0.507 0.000 2.667 135 G HA2 0.622 4.582 3.960 -0.001 0.000 0.294 135 G HA3 0.622 4.582 3.960 -0.001 0.000 0.294 135 G C -2.128 172.385 174.900 -0.645 0.000 1.467 135 G CA -1.090 43.784 45.100 -0.375 0.000 0.852 135 G HN 0.236 nan 8.290 nan 0.000 0.521 136 R N 1.070 121.339 120.500 -0.384 0.000 2.473 136 R HA 0.386 4.726 4.340 -0.001 0.000 0.303 136 R C -0.932 175.284 176.300 -0.140 0.000 1.002 136 R CA -0.616 55.303 56.100 -0.303 0.000 0.884 136 R CB 1.613 31.770 30.300 -0.238 0.000 1.173 136 R HN 0.503 nan 8.270 nan 0.000 0.464 137 I N 5.207 125.699 120.570 -0.131 0.000 2.371 137 I HA 0.388 4.558 4.170 -0.001 0.000 0.282 137 I C 0.181 176.256 176.117 -0.069 0.000 1.031 137 I CA -0.420 60.832 61.300 -0.080 0.000 1.180 137 I CB 1.137 39.092 38.000 -0.076 0.000 1.336 137 I HN 0.349 nan 8.210 nan 0.000 0.467 138 I N 6.327 126.870 120.570 -0.046 0.000 2.330 138 I HA 0.260 4.430 4.170 -0.001 0.000 0.286 138 I C -0.075 176.025 176.117 -0.030 0.000 1.025 138 I CA -0.245 61.033 61.300 -0.037 0.000 1.197 138 I CB 0.633 38.620 38.000 -0.021 0.000 1.358 138 I HN 0.562 nan 8.210 nan 0.000 0.467 139 N N 6.807 125.484 118.700 -0.039 0.000 2.455 139 N HA 0.369 5.109 4.740 -0.001 0.000 0.280 139 N C -0.620 174.860 175.510 -0.050 0.000 1.055 139 N CA -0.678 52.346 53.050 -0.044 0.000 0.961 139 N CB 1.598 40.054 38.487 -0.053 0.000 1.121 139 N HN 0.383 nan 8.380 nan 0.000 0.476 140 I N 2.966 123.506 120.570 -0.050 0.000 2.276 140 I HA 0.182 4.352 4.170 -0.001 0.000 0.290 140 I C 0.931 176.996 176.117 -0.087 0.000 1.109 140 I CA 0.095 61.362 61.300 -0.054 0.000 1.229 140 I CB -0.303 37.678 38.000 -0.031 0.000 1.452 140 I HN 0.605 nan 8.210 nan 0.000 0.497 141 A N 4.935 127.688 122.820 -0.112 0.000 3.988 141 A HA 0.706 5.026 4.320 -0.001 0.000 0.172 141 A C 0.591 178.074 177.584 -0.168 0.000 1.739 141 A CA 0.157 52.097 52.037 -0.162 0.000 1.323 141 A CB 0.436 19.331 19.000 -0.175 0.000 1.178 141 A HN 0.585 nan 8.150 nan 0.000 0.402 142 S N -5.473 110.105 115.700 -0.204 0.000 2.707 142 S HA 0.405 4.875 4.470 -0.001 0.000 0.270 142 S C 0.393 174.769 174.600 -0.373 0.000 1.031 142 S CA 0.595 58.650 58.200 -0.240 0.000 0.866 142 S CB 0.074 63.213 63.200 -0.103 0.000 1.114 142 S HN 1.823 nan 8.310 nan 0.000 0.465 143 A N 1.047 123.491 122.820 -0.626 0.000 1.978 143 A HA -0.026 4.294 4.320 -0.001 0.000 0.220 143 A C 1.145 178.363 177.584 -0.610 0.000 1.170 143 A CA 1.961 53.506 52.037 -0.820 0.000 0.636 143 A CB -1.171 16.848 19.000 -1.635 0.000 0.810 143 A HN 0.879 nan 8.150 nan 0.000 0.448 144 H N -1.126 117.718 119.070 -0.378 0.000 2.612 144 H HA 0.213 4.768 4.556 -0.001 0.000 0.285 144 H C 1.642 176.880 175.328 -0.151 0.000 1.066 144 H CA 0.017 55.995 56.048 -0.117 0.000 1.180 144 H CB 0.079 29.908 29.762 0.111 0.000 1.312 144 H HN 0.500 nan 8.280 nan 0.000 0.606 145 G N -0.842 107.760 108.800 -0.329 0.000 2.833 145 G HA2 0.079 4.039 3.960 -0.001 0.000 0.214 145 G HA3 0.079 4.039 3.960 -0.001 0.000 0.214 145 G C 1.052 175.330 174.900 -1.037 0.000 1.075 145 G CA -0.143 44.561 45.100 -0.660 0.000 0.799 145 G HN 0.244 nan 8.290 nan 0.000 0.541 146 L N 0.194 121.083 121.223 -0.558 0.000 2.433 146 L HA 0.309 4.649 4.340 -0.001 0.000 0.200 146 L C 0.842 177.674 176.870 -0.063 0.000 1.059 146 L CA 0.351 55.004 54.840 -0.312 0.000 0.835 146 L CB 0.284 42.209 42.059 -0.223 0.000 1.076 146 L HN 0.116 nan 8.230 nan 0.000 0.481 147 V N -3.288 116.628 119.914 0.004 0.000 3.074 147 V HA 0.898 5.018 4.120 -0.001 0.000 0.314 147 V C -0.316 175.967 176.094 0.315 0.000 1.117 147 V CA -0.873 61.536 62.300 0.181 0.000 1.014 147 V CB 1.547 33.466 31.823 0.160 0.000 1.057 147 V HN 0.042 nan 8.190 nan 0.000 0.438 148 A N 1.230 124.220 122.820 0.284 0.000 2.263 148 A HA 0.967 5.287 4.320 -0.001 0.000 0.318 148 A C 0.060 177.796 177.584 0.253 0.000 1.111 148 A CA -0.218 51.966 52.037 0.245 0.000 0.901 148 A CB 1.550 20.615 19.000 0.108 0.000 1.280 148 A HN 1.738 nan 8.150 nan 0.000 0.503 149 S N -1.558 114.209 115.700 0.111 0.000 2.543 149 S HA 0.455 4.925 4.470 -0.001 0.000 0.274 149 S C -0.680 173.938 174.600 0.030 0.000 1.149 149 S CA -0.521 57.744 58.200 0.109 0.000 0.866 149 S CB 0.972 64.292 63.200 0.201 0.000 1.111 149 S HN 1.061 nan 8.310 nan 0.000 0.457 150 V N 4.675 124.627 119.914 0.064 0.000 3.239 150 V HA -0.021 4.098 4.120 -0.001 0.000 0.297 150 V C 0.868 176.994 176.094 0.054 0.000 1.206 150 V CA 0.883 63.217 62.300 0.056 0.000 1.325 150 V CB -0.173 31.690 31.823 0.065 0.000 0.981 150 V HN 1.068 nan 8.190 nan 0.000 0.513 151 N N 1.879 120.625 118.700 0.076 0.000 2.654 151 N HA -0.220 4.520 4.740 -0.001 0.000 0.248 151 N C 0.317 175.925 175.510 0.163 0.000 1.116 151 N CA 1.433 54.561 53.050 0.130 0.000 0.730 151 N CB -0.706 37.854 38.487 0.122 0.000 1.040 151 N HN 0.793 nan 8.380 nan 0.000 0.548 152 K N -0.579 119.861 120.400 0.066 0.000 3.084 152 K HA 0.164 4.484 4.320 -0.001 0.000 0.210 152 K C 1.203 177.789 176.600 -0.022 0.000 1.137 152 K CA 0.269 56.581 56.287 0.042 0.000 1.010 152 K CB 0.590 33.028 32.500 -0.105 0.000 0.806 152 K HN 0.233 nan 8.250 nan 0.000 0.460 153 S N 0.689 116.319 115.700 -0.116 0.000 2.377 153 S HA -0.304 4.165 4.470 -0.001 0.000 0.224 153 S C 2.241 176.796 174.600 -0.075 0.000 1.042 153 S CA 1.495 59.628 58.200 -0.111 0.000 1.086 153 S CB -0.368 62.736 63.200 -0.161 0.000 0.995 153 S HN 0.374 nan 8.310 nan 0.000 0.428 154 A N 0.824 123.475 122.820 -0.282 0.000 1.883 154 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 154 A C 2.151 179.624 177.584 -0.185 0.000 1.186 154 A CA 1.860 53.690 52.037 -0.345 0.000 0.624 154 A CB -1.445 17.395 19.000 -0.266 0.000 0.822 154 A HN 0.704 nan 8.150 nan 0.000 0.444 155 Y N 0.577 120.803 120.300 -0.123 0.000 2.114 155 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 155 Y C 2.456 178.327 175.900 -0.048 0.000 1.143 155 Y CA 2.078 60.145 58.100 -0.055 0.000 1.135 155 Y CB -0.347 38.121 38.460 0.014 0.000 0.980 155 Y HN 0.072 nan 8.280 nan 0.000 0.499 156 V N 0.404 120.422 119.914 0.173 0.000 2.343 156 V HA -0.351 3.768 4.120 -0.001 0.000 0.247 156 V C 2.625 178.794 176.094 0.126 0.000 1.051 156 V CA 1.734 64.135 62.300 0.168 0.000 1.036 156 V CB -1.702 30.180 31.823 0.097 0.000 0.654 156 V HN 0.568 nan 8.190 nan 0.000 0.451 157 A N 0.329 123.143 122.820 -0.010 0.000 1.841 157 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 157 A C 2.494 180.027 177.584 -0.086 0.000 1.199 157 A CA 2.507 54.511 52.037 -0.055 0.000 0.621 157 A CB -1.196 17.758 19.000 -0.077 0.000 0.835 157 A HN 0.592 nan 8.150 nan 0.000 0.445 158 A N -0.650 122.044 122.820 -0.211 0.000 1.892 158 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 158 A C 2.083 179.558 177.584 -0.183 0.000 1.188 158 A CA 2.206 54.107 52.037 -0.227 0.000 0.631 158 A CB -0.479 18.344 19.000 -0.295 0.000 0.822 158 A HN 0.380 nan 8.150 nan 0.000 0.447 159 K N -0.757 119.511 120.400 -0.221 0.000 2.103 159 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 159 K C 1.802 178.317 176.600 -0.142 0.000 1.048 159 K CA 1.935 58.086 56.287 -0.227 0.000 0.930 159 K CB -0.680 31.651 32.500 -0.282 0.000 0.716 159 K HN 0.746 nan 8.250 nan 0.000 0.444 160 H N -0.465 118.532 119.070 -0.123 0.000 2.357 160 H HA -0.032 4.524 4.556 -0.001 0.000 0.301 160 H C 2.094 177.368 175.328 -0.090 0.000 1.082 160 H CA 1.719 57.715 56.048 -0.086 0.000 1.342 160 H CB -0.513 29.215 29.762 -0.057 0.000 1.389 160 H HN 0.360 nan 8.280 nan 0.000 0.511 161 G N 0.081 108.894 108.800 0.021 0.000 2.469 161 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 161 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 161 G C 1.803 176.667 174.900 -0.060 0.000 1.150 161 G CA 1.490 46.569 45.100 -0.035 0.000 0.763 161 G HN 0.305 nan 8.290 nan 0.000 0.561 162 V N 0.414 120.276 119.914 -0.087 0.000 2.295 162 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 162 V C 3.003 179.046 176.094 -0.084 0.000 1.049 162 V CA 1.554 63.800 62.300 -0.090 0.000 1.024 162 V CB -0.694 31.058 31.823 -0.118 0.000 0.648 162 V HN 0.248 nan 8.190 nan 0.000 0.447 163 V N 1.023 120.874 119.914 -0.106 0.000 2.282 163 V HA -0.254 3.866 4.120 -0.001 0.000 0.249 163 V C 2.642 178.695 176.094 -0.068 0.000 1.057 163 V CA 2.461 64.699 62.300 -0.103 0.000 1.032 163 V CB -1.439 30.297 31.823 -0.146 0.000 0.645 163 V HN 0.629 nan 8.190 nan 0.000 0.447 164 G N -0.930 107.839 108.800 -0.051 0.000 2.421 164 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 164 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 164 G C 1.653 176.532 174.900 -0.036 0.000 1.171 164 G CA 1.004 46.084 45.100 -0.034 0.000 0.775 164 G HN 0.450 nan 8.290 nan 0.000 0.543 165 L N 0.488 121.687 121.223 -0.040 0.000 2.012 165 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 165 L C 2.977 179.832 176.870 -0.025 0.000 1.073 165 L CA 2.121 56.944 54.840 -0.030 0.000 0.748 165 L CB -0.677 41.367 42.059 -0.024 0.000 0.891 165 L HN 0.232 nan 8.230 nan 0.000 0.431 166 T N 0.216 114.748 114.554 -0.037 0.000 2.653 166 T HA -0.286 4.064 4.350 -0.001 0.000 0.268 166 T C 1.770 176.446 174.700 -0.039 0.000 1.035 166 T CA 2.153 64.228 62.100 -0.041 0.000 1.154 166 T CB -0.164 68.671 68.868 -0.055 0.000 0.862 166 T HN 0.391 nan 8.240 nan 0.000 0.441 167 K N 0.380 120.757 120.400 -0.039 0.000 2.063 167 K HA -0.053 4.267 4.320 -0.001 0.000 0.208 167 K C 2.314 178.897 176.600 -0.029 0.000 1.048 167 K CA 1.057 57.323 56.287 -0.035 0.000 0.928 167 K CB -0.457 32.024 32.500 -0.032 0.000 0.713 167 K HN 0.170 nan 8.250 nan 0.000 0.442 168 V N 1.452 121.351 119.914 -0.024 0.000 2.343 168 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 168 V C 2.144 178.229 176.094 -0.015 0.000 1.051 168 V CA 2.183 64.473 62.300 -0.017 0.000 1.036 168 V CB -0.752 31.063 31.823 -0.013 0.000 0.654 168 V HN 0.411 nan 8.190 nan 0.000 0.451 169 T N 0.564 115.109 114.554 -0.015 0.000 2.708 169 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 169 T C 2.100 176.778 174.700 -0.036 0.000 1.037 169 T CA 1.712 63.800 62.100 -0.020 0.000 1.146 169 T CB -0.503 68.350 68.868 -0.025 0.000 0.865 169 T HN 0.575 nan 8.240 nan 0.000 0.435 170 A N 1.265 124.058 122.820 -0.044 0.000 1.908 170 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 170 A C 2.344 179.900 177.584 -0.046 0.000 1.181 170 A CA 1.287 53.291 52.037 -0.054 0.000 0.627 170 A CB -0.882 18.085 19.000 -0.055 0.000 0.818 170 A HN 0.475 nan 8.150 nan 0.000 0.445 171 L N -0.975 120.227 121.223 -0.035 0.000 2.027 171 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 171 L C 2.617 179.471 176.870 -0.026 0.000 1.074 171 L CA 1.702 56.525 54.840 -0.029 0.000 0.745 171 L CB -0.747 41.298 42.059 -0.023 0.000 0.898 171 L HN 0.452 nan 8.230 nan 0.000 0.433 172 E N 0.458 120.645 120.200 -0.022 0.000 2.118 172 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 172 E C 0.778 177.364 176.600 -0.024 0.000 0.992 172 E CA 1.492 57.882 56.400 -0.017 0.000 0.804 172 E CB -0.103 29.591 29.700 -0.009 0.000 0.741 172 E HN 0.520 nan 8.360 nan 0.000 0.458 173 N N -0.269 118.409 118.700 -0.036 0.000 2.321 173 N HA 0.193 4.933 4.740 -0.001 0.000 0.242 173 N C -1.029 174.447 175.510 -0.055 0.000 1.141 173 N CA -0.128 52.895 53.050 -0.046 0.000 0.864 173 N CB 1.352 39.804 38.487 -0.058 0.000 1.100 173 N HN 0.023 nan 8.380 nan 0.000 0.510 174 A N 0.111 122.903 122.820 -0.047 0.000 2.454 174 A HA 0.531 4.850 4.320 -0.001 0.000 0.260 174 A C 1.557 179.115 177.584 -0.043 0.000 1.106 174 A CA 0.528 52.535 52.037 -0.049 0.000 0.780 174 A CB -0.357 18.620 19.000 -0.039 0.000 1.044 174 A HN 0.457 nan 8.150 nan 0.000 0.498 175 G N 2.274 111.044 108.800 -0.049 0.000 2.268 175 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.240 175 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.240 175 G C 0.979 175.857 174.900 -0.036 0.000 1.010 175 G CA 0.621 45.698 45.100 -0.038 0.000 0.618 175 G HN 0.750 nan 8.290 nan 0.000 0.516 176 K N 0.853 121.227 120.400 -0.044 0.000 2.574 176 K HA 0.310 4.630 4.320 -0.001 0.000 0.193 176 K C 1.937 178.510 176.600 -0.044 0.000 1.035 176 K CA 0.852 57.117 56.287 -0.036 0.000 0.982 176 K CB -0.222 32.255 32.500 -0.039 0.000 0.795 176 K HN 1.454 nan 8.250 nan 0.000 0.491 177 G N 1.294 110.048 108.800 -0.076 0.000 2.175 177 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 177 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 177 G C 0.090 174.818 174.900 -0.288 0.000 0.982 177 G CA -0.283 44.749 45.100 -0.113 0.000 0.641 177 G HN 0.226 nan 8.290 nan 0.000 0.527 178 I N 1.918 122.347 120.570 -0.234 0.000 2.404 178 I HA 0.589 4.759 4.170 -0.001 0.000 0.293 178 I C 0.609 176.576 176.117 -0.249 0.000 0.992 178 I CA -0.276 60.849 61.300 -0.291 0.000 1.149 178 I CB 2.043 39.934 38.000 -0.182 0.000 1.315 178 I HN 0.251 nan 8.210 nan 0.000 0.446 179 T N 1.997 116.375 114.554 -0.294 0.000 2.924 179 T HA 0.587 4.937 4.350 -0.001 0.000 0.291 179 T C -0.936 173.660 174.700 -0.173 0.000 1.045 179 T CA -0.773 61.200 62.100 -0.212 0.000 1.015 179 T CB 1.909 70.642 68.868 -0.225 0.000 1.103 179 T HN 0.711 nan 8.240 nan 0.000 0.496 180 C N 3.621 122.847 119.300 -0.123 0.000 2.505 180 C HA 0.741 5.201 4.460 -0.001 0.000 0.342 180 C C -1.323 173.620 174.990 -0.077 0.000 1.121 180 C CA -0.470 58.490 59.018 -0.096 0.000 1.306 180 C CB -0.350 27.343 27.740 -0.078 0.000 1.897 180 C HN 0.963 nan 8.230 nan 0.000 0.446 181 N N 2.815 121.473 118.700 -0.070 0.000 2.405 181 N HA 0.776 5.516 4.740 -0.001 0.000 0.285 181 N C -1.041 174.438 175.510 -0.052 0.000 1.262 181 N CA -0.390 52.627 53.050 -0.055 0.000 0.773 181 N CB 2.203 40.664 38.487 -0.044 0.000 1.490 181 N HN 0.854 nan 8.380 nan 0.000 0.486 182 A N 1.139 123.926 122.820 -0.055 0.000 2.304 182 A HA 0.575 4.895 4.320 -0.001 0.000 0.314 182 A C -0.142 177.403 177.584 -0.065 0.000 1.187 182 A CA -0.601 51.397 52.037 -0.066 0.000 0.810 182 A CB 0.152 19.101 19.000 -0.086 0.000 1.183 182 A HN 0.618 nan 8.150 nan 0.000 0.487 183 I N 1.775 122.312 120.570 -0.056 0.000 2.416 183 I HA 0.143 4.313 4.170 -0.001 0.000 0.288 183 I C -0.403 175.662 176.117 -0.087 0.000 1.051 183 I CA -0.073 61.196 61.300 -0.052 0.000 1.375 183 I CB 1.003 38.986 38.000 -0.027 0.000 1.407 183 I HN 0.570 nan 8.210 nan 0.000 0.516 184 C N 7.959 127.193 119.300 -0.109 0.000 2.357 184 C HA 0.365 4.824 4.460 -0.001 0.000 0.300 184 C C -2.234 172.648 174.990 -0.180 0.000 1.074 184 C CA -1.609 57.307 59.018 -0.170 0.000 1.566 184 C CB -0.344 27.270 27.740 -0.211 0.000 1.791 184 C HN 0.464 nan 8.230 nan 0.000 0.415 185 P HA 0.321 nan 4.420 nan 0.000 0.277 185 P C 0.528 177.708 177.300 -0.201 0.000 1.240 185 P CA 0.544 63.579 63.100 -0.109 0.000 0.798 185 P CB 0.844 32.523 31.700 -0.034 0.000 0.979 186 G N 0.517 109.261 108.800 -0.094 0.000 2.666 186 G HA2 0.167 4.127 3.960 -0.001 0.000 0.207 186 G HA3 0.167 4.127 3.960 -0.001 0.000 0.207 186 G C -1.061 173.894 174.900 0.091 0.000 1.481 186 G CA -0.806 44.251 45.100 -0.070 0.000 1.071 186 G HN 0.419 nan 8.290 nan 0.000 0.572 187 W N -0.348 121.140 121.300 0.314 0.000 2.308 187 W HA 0.432 5.092 4.660 -0.000 0.000 0.324 187 W C -0.340 176.420 176.519 0.401 0.000 1.387 187 W CA -0.441 57.091 57.345 0.311 0.000 1.250 187 W CB 0.766 30.322 29.460 0.161 0.000 1.257 187 W HN 0.017 nan 8.180 nan 0.000 0.554 188 V N 5.068 125.362 119.914 0.633 0.000 2.444 188 V HA 0.253 4.373 4.120 -0.001 0.000 0.294 188 V C 0.259 176.519 176.094 0.277 0.000 1.022 188 V CA -1.431 61.123 62.300 0.423 0.000 0.850 188 V CB 1.482 33.443 31.823 0.231 0.000 0.992 188 V HN 0.441 nan 8.190 nan 0.000 0.426 189 R N 3.518 123.969 120.500 -0.082 0.000 3.206 189 R HA 0.213 4.552 4.340 -0.001 0.000 0.209 189 R C 0.430 176.644 176.300 -0.143 0.000 1.632 189 R CA 0.230 56.095 56.100 -0.390 0.000 1.234 189 R CB -0.225 29.466 30.300 -1.015 0.000 1.270 189 R HN 0.948 nan 8.270 nan 0.000 0.665 190 T N -0.677 113.872 114.554 -0.007 0.000 2.927 190 T HA 0.424 4.774 4.350 -0.001 0.000 0.286 190 T C -1.950 172.765 174.700 0.026 0.000 1.040 190 T CA -2.099 60.010 62.100 0.015 0.000 1.010 190 T CB 1.925 70.828 68.868 0.060 0.000 1.177 190 T HN 0.016 nan 8.240 nan 0.000 0.546 191 P HA -0.070 nan 4.420 nan 0.000 0.215 191 P C 1.893 179.228 177.300 0.059 0.000 1.157 191 P CA 0.773 63.894 63.100 0.034 0.000 0.874 191 P CB -0.112 31.610 31.700 0.037 0.000 0.790 192 L N -0.816 120.457 121.223 0.083 0.000 2.089 192 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 192 L C 1.804 178.749 176.870 0.126 0.000 1.079 192 L CA 1.890 56.795 54.840 0.108 0.000 0.758 192 L CB -0.461 41.677 42.059 0.131 0.000 0.891 192 L HN -0.122 nan 8.230 nan 0.000 0.433 193 V N -0.954 119.048 119.914 0.147 0.000 2.725 193 V HA -0.078 4.041 4.120 -0.001 0.000 0.247 193 V C 2.461 178.598 176.094 0.072 0.000 1.058 193 V CA 0.971 63.380 62.300 0.180 0.000 1.080 193 V CB -0.292 31.709 31.823 0.296 0.000 0.713 193 V HN 0.359 nan 8.190 nan 0.000 0.465 194 E N 0.903 121.123 120.200 0.033 0.000 2.070 194 E HA -0.309 4.040 4.350 -0.001 0.000 0.197 194 E C 2.192 178.794 176.600 0.003 0.000 1.004 194 E CA 1.742 58.138 56.400 -0.006 0.000 0.805 194 E CB -0.221 29.470 29.700 -0.015 0.000 0.744 194 E HN 0.567 nan 8.360 nan 0.000 0.451 195 K N 0.652 121.066 120.400 0.023 0.000 2.127 195 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 195 K C 2.059 178.667 176.600 0.013 0.000 1.047 195 K CA 1.834 58.134 56.287 0.022 0.000 0.927 195 K CB 0.034 32.557 32.500 0.038 0.000 0.716 195 K HN 0.133 nan 8.250 nan 0.000 0.450 196 Q N -0.269 119.544 119.800 0.021 0.000 2.212 196 Q HA 0.024 4.364 4.340 -0.001 0.000 0.199 196 Q C 2.094 178.071 176.000 -0.039 0.000 0.950 196 Q CA 0.935 56.742 55.803 0.008 0.000 0.863 196 Q CB 0.140 28.911 28.738 0.055 0.000 0.944 196 Q HN 0.364 nan 8.270 nan 0.000 0.465 197 I N 1.146 121.684 120.570 -0.053 0.000 2.315 197 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 197 I C 1.705 177.796 176.117 -0.043 0.000 1.117 197 I CA 1.202 62.461 61.300 -0.070 0.000 1.404 197 I CB -0.151 37.816 38.000 -0.055 0.000 1.071 197 I HN 0.227 nan 8.210 nan 0.000 0.419 198 E N 0.999 121.183 120.200 -0.027 0.000 2.347 198 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 198 E C 2.184 178.773 176.600 -0.018 0.000 1.008 198 E CA 0.943 57.331 56.400 -0.020 0.000 0.852 198 E CB -0.032 29.661 29.700 -0.012 0.000 0.783 198 E HN 0.502 nan 8.360 nan 0.000 0.505 199 A N 1.058 123.866 122.820 -0.019 0.000 1.935 199 A HA -0.004 4.315 4.320 -0.001 0.000 0.214 199 A C 2.098 179.670 177.584 -0.020 0.000 1.178 199 A CA 0.420 52.447 52.037 -0.017 0.000 0.640 199 A CB -0.197 18.795 19.000 -0.014 0.000 0.825 199 A HN 0.088 nan 8.150 nan 0.000 0.447 200 I N -0.743 119.809 120.570 -0.030 0.000 2.353 200 I HA -0.144 4.026 4.170 -0.001 0.000 0.248 200 I C 2.678 178.776 176.117 -0.031 0.000 1.119 200 I CA 1.345 62.625 61.300 -0.035 0.000 1.417 200 I CB -0.131 37.834 38.000 -0.057 0.000 1.078 200 I HN 0.382 nan 8.210 nan 0.000 0.421 201 S N 0.160 115.842 115.700 -0.030 0.000 2.423 201 S HA -0.222 4.247 4.470 -0.001 0.000 0.231 201 S C 1.906 176.495 174.600 -0.018 0.000 1.014 201 S CA 1.433 59.619 58.200 -0.024 0.000 0.965 201 S CB -0.010 63.176 63.200 -0.023 0.000 0.785 201 S HN 0.363 nan 8.310 nan 0.000 0.495 202 Q N 0.647 120.437 119.800 -0.016 0.000 2.008 202 Q HA 0.037 4.376 4.340 -0.001 0.000 0.196 202 Q C 2.371 178.365 176.000 -0.011 0.000 0.973 202 Q CA 1.429 57.225 55.803 -0.012 0.000 0.826 202 Q CB -0.384 28.347 28.738 -0.011 0.000 0.894 202 Q HN 0.394 nan 8.270 nan 0.000 0.439 203 Q N 0.678 120.471 119.800 -0.012 0.000 1.956 203 Q HA -0.187 4.153 4.340 -0.001 0.000 0.208 203 Q C 1.954 177.948 176.000 -0.010 0.000 0.998 203 Q CA 1.827 57.625 55.803 -0.009 0.000 0.855 203 Q CB -0.371 28.362 28.738 -0.009 0.000 0.928 203 Q HN 0.372 nan 8.270 nan 0.000 0.418 204 K N -0.417 119.975 120.400 -0.013 0.000 2.442 204 K HA 0.003 4.323 4.320 -0.001 0.000 0.198 204 K C 0.643 177.235 176.600 -0.013 0.000 1.042 204 K CA 0.502 56.781 56.287 -0.013 0.000 0.958 204 K CB -0.149 32.340 32.500 -0.018 0.000 0.766 204 K HN 0.503 nan 8.250 nan 0.000 0.474 205 G N 2.868 111.660 108.800 -0.012 0.000 2.359 205 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.298 205 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.298 205 G C -0.006 174.887 174.900 -0.012 0.000 1.030 205 G CA 0.729 45.822 45.100 -0.011 0.000 1.149 205 G HN 0.481 nan 8.290 nan 0.000 0.512 206 I N -3.679 116.882 120.570 -0.015 0.000 3.322 206 I HA 0.817 4.986 4.170 -0.001 0.000 0.313 206 I C -0.011 176.096 176.117 -0.015 0.000 1.129 206 I CA -1.688 59.603 61.300 -0.015 0.000 0.963 206 I CB 1.579 39.567 38.000 -0.019 0.000 1.273 206 I HN 0.036 nan 8.210 nan 0.000 0.473 207 D N 1.593 121.984 120.400 -0.015 0.000 2.455 207 D HA 0.039 4.678 4.640 -0.001 0.000 0.241 207 D C 0.991 177.282 176.300 -0.016 0.000 1.138 207 D CA -0.046 53.946 54.000 -0.014 0.000 0.877 207 D CB 0.892 41.685 40.800 -0.011 0.000 1.187 207 D HN 0.607 nan 8.370 nan 0.000 0.451 208 I N 3.250 123.811 120.570 -0.016 0.000 2.163 208 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 208 I C 1.426 177.533 176.117 -0.015 0.000 1.085 208 I CA 1.602 62.891 61.300 -0.018 0.000 1.347 208 I CB -0.482 37.507 38.000 -0.018 0.000 1.044 208 I HN 0.561 nan 8.210 nan 0.000 0.408 209 E N 0.718 120.912 120.200 -0.010 0.000 2.338 209 E HA -0.083 4.266 4.350 -0.001 0.000 0.197 209 E C 2.076 178.677 176.600 0.002 0.000 1.007 209 E CA 1.015 57.415 56.400 0.000 0.000 0.849 209 E CB -0.124 29.576 29.700 0.001 0.000 0.774 209 E HN 0.600 nan 8.360 nan 0.000 0.506 210 A N 1.275 124.089 122.820 -0.010 0.000 1.878 210 A HA 0.120 4.439 4.320 -0.001 0.000 0.213 210 A C 2.412 179.977 177.584 -0.031 0.000 1.192 210 A CA 1.268 53.294 52.037 -0.018 0.000 0.619 210 A CB -0.424 18.564 19.000 -0.019 0.000 0.837 210 A HN 0.239 nan 8.150 nan 0.000 0.446 211 A N 0.138 122.938 122.820 -0.034 0.000 1.978 211 A HA 0.096 4.416 4.320 -0.001 0.000 0.220 211 A C 2.426 179.968 177.584 -0.071 0.000 1.170 211 A CA 2.157 54.162 52.037 -0.054 0.000 0.636 211 A CB -0.902 18.069 19.000 -0.049 0.000 0.810 211 A HN 0.990 nan 8.150 nan 0.000 0.448 212 A N -0.280 122.523 122.820 -0.028 0.000 1.858 212 A HA -0.154 4.166 4.320 -0.001 0.000 0.216 212 A C 2.241 179.800 177.584 -0.041 0.000 1.190 212 A CA 1.530 53.584 52.037 0.029 0.000 0.617 212 A CB -0.479 18.597 19.000 0.127 0.000 0.827 212 A HN 0.519 nan 8.150 nan 0.000 0.443 213 R N -0.739 119.742 120.500 -0.032 0.000 2.152 213 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 213 R C 2.217 178.449 176.300 -0.113 0.000 1.117 213 R CA 1.412 57.471 56.100 -0.069 0.000 0.981 213 R CB -0.153 30.127 30.300 -0.033 0.000 0.870 213 R HN 0.822 nan 8.270 nan 0.000 0.451 214 E N 0.605 120.741 120.200 -0.108 0.000 2.112 214 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 214 E C 1.882 178.383 176.600 -0.164 0.000 0.979 214 E CA 0.468 56.800 56.400 -0.112 0.000 0.814 214 E CB 0.084 29.733 29.700 -0.083 0.000 0.762 214 E HN 0.137 nan 8.360 nan 0.000 0.460 215 L N 1.022 122.099 121.223 -0.243 0.000 1.994 215 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 215 L C 2.134 178.732 176.870 -0.453 0.000 1.071 215 L CA 1.593 56.191 54.840 -0.404 0.000 0.745 215 L CB -0.510 41.170 42.059 -0.631 0.000 0.892 215 L HN 0.224 nan 8.230 nan 0.000 0.431 216 L N -0.304 120.625 121.223 -0.490 0.000 1.971 216 L HA -0.287 4.053 4.340 -0.001 0.000 0.215 216 L C 2.763 179.516 176.870 -0.195 0.000 1.072 216 L CA 1.579 56.188 54.840 -0.385 0.000 0.758 216 L CB -1.251 40.557 42.059 -0.419 0.000 0.889 216 L HN 0.438 nan 8.230 nan 0.000 0.433 217 A N 0.197 122.914 122.820 -0.173 0.000 1.894 217 A HA -0.385 3.935 4.320 -0.001 0.000 0.220 217 A C 2.249 179.759 177.584 -0.123 0.000 1.237 217 A CA 2.572 54.535 52.037 -0.123 0.000 0.660 217 A CB -0.958 17.982 19.000 -0.100 0.000 0.835 217 A HN 0.585 nan 8.150 nan 0.000 0.461 218 E N -1.073 119.056 120.200 -0.118 0.000 2.070 218 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 218 E C 1.708 178.181 176.600 -0.210 0.000 1.004 218 E CA 1.766 58.097 56.400 -0.116 0.000 0.805 218 E CB 0.006 29.666 29.700 -0.066 0.000 0.744 218 E HN 0.491 nan 8.360 nan 0.000 0.451 219 K N -0.410 119.798 120.400 -0.319 0.000 2.329 219 K HA 0.097 4.417 4.320 -0.001 0.000 0.198 219 K C 0.457 176.604 176.600 -0.754 0.000 1.085 219 K CA 0.193 55.974 56.287 -0.843 0.000 0.961 219 K CB 0.418 31.902 32.500 -1.694 0.000 0.971 219 K HN 0.093 nan 8.250 nan 0.000 0.502 220 Q N 2.895 122.498 119.800 -0.328 0.000 2.466 220 Q HA 0.137 4.477 4.340 -0.001 0.000 0.242 220 Q C -1.898 174.056 176.000 -0.076 0.000 1.046 220 Q CA -2.039 53.706 55.803 -0.097 0.000 0.841 220 Q CB 1.479 30.270 28.738 0.089 0.000 1.193 220 Q HN -0.129 nan 8.270 nan 0.000 0.508 221 P HA -0.227 nan 4.420 nan 0.000 0.216 221 P C 1.036 178.320 177.300 -0.027 0.000 1.150 221 P CA 1.462 64.536 63.100 -0.043 0.000 0.837 221 P CB 0.233 31.918 31.700 -0.025 0.000 0.786 222 S N 0.420 116.115 115.700 -0.008 0.000 2.419 222 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 222 S C 1.519 176.108 174.600 -0.019 0.000 1.019 222 S CA 1.134 59.332 58.200 -0.002 0.000 0.982 222 S CB -1.502 61.709 63.200 0.018 0.000 0.789 222 S HN 0.157 nan 8.310 nan 0.000 0.490 223 L N -0.715 120.479 121.223 -0.048 0.000 4.496 223 L HA -0.209 4.131 4.340 -0.001 0.000 0.419 223 L C -0.497 176.329 176.870 -0.072 0.000 1.139 223 L CA 0.642 55.433 54.840 -0.081 0.000 0.975 223 L CB -2.146 39.880 42.059 -0.054 0.000 2.099 223 L HN 0.560 nan 8.230 nan 0.000 0.818 224 Q N -0.666 119.108 119.800 -0.045 0.000 2.337 224 Q HA 0.588 4.928 4.340 -0.001 0.000 0.270 224 Q C -0.652 175.378 176.000 0.051 0.000 1.043 224 Q CA -0.760 55.060 55.803 0.030 0.000 0.794 224 Q CB 1.941 30.714 28.738 0.058 0.000 1.281 224 Q HN 0.008 nan 8.270 nan 0.000 0.446 225 F N 0.811 120.809 119.950 0.080 0.000 2.471 225 F HA 0.113 4.639 4.527 -0.001 0.000 0.353 225 F C 0.434 176.297 175.800 0.105 0.000 1.113 225 F CA -0.441 57.629 58.000 0.117 0.000 1.262 225 F CB 0.725 39.782 39.000 0.096 0.000 1.146 225 F HN 0.215 nan 8.300 nan 0.000 0.578 226 V N 2.392 122.507 119.914 0.335 0.000 2.521 226 V HA 0.137 4.256 4.120 -0.001 0.000 0.286 226 V C 0.415 176.623 176.094 0.191 0.000 1.034 226 V CA -0.542 61.882 62.300 0.207 0.000 1.045 226 V CB 0.616 32.540 31.823 0.168 0.000 0.974 226 V HN 0.853 nan 8.190 nan 0.000 0.480 227 T N 3.220 117.851 114.554 0.128 0.000 2.909 227 T HA 0.375 4.725 4.350 -0.001 0.000 0.286 227 T C -1.747 172.997 174.700 0.072 0.000 1.002 227 T CA -1.934 60.222 62.100 0.094 0.000 1.074 227 T CB 1.855 70.766 68.868 0.071 0.000 0.984 227 T HN 0.382 nan 8.240 nan 0.000 0.495 228 P HA -0.126 nan 4.420 nan 0.000 0.214 228 P C 1.444 178.767 177.300 0.039 0.000 1.163 228 P CA 1.139 64.268 63.100 0.048 0.000 0.889 228 P CB 0.063 31.788 31.700 0.041 0.000 0.790 229 E N -0.322 119.900 120.200 0.036 0.000 2.187 229 E HA -0.291 4.058 4.350 -0.001 0.000 0.199 229 E C 1.942 178.558 176.600 0.027 0.000 1.004 229 E CA 1.302 57.719 56.400 0.029 0.000 0.813 229 E CB -0.203 29.516 29.700 0.032 0.000 0.736 229 E HN 0.330 nan 8.360 nan 0.000 0.468 230 Q N 0.102 119.922 119.800 0.033 0.000 1.965 230 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 230 Q C 2.536 178.551 176.000 0.025 0.000 0.981 230 Q CA 1.544 57.363 55.803 0.027 0.000 0.834 230 Q CB -0.182 28.576 28.738 0.034 0.000 0.900 230 Q HN 0.350 nan 8.270 nan 0.000 0.426 231 L N 0.365 121.607 121.223 0.030 0.000 2.137 231 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 231 L C 2.354 179.241 176.870 0.028 0.000 1.085 231 L CA 1.175 56.031 54.840 0.027 0.000 0.760 231 L CB -0.998 41.078 42.059 0.029 0.000 0.893 231 L HN 0.391 nan 8.230 nan 0.000 0.434 232 G N -0.063 108.752 108.800 0.026 0.000 2.480 232 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 232 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 232 G C 1.606 176.522 174.900 0.028 0.000 1.200 232 G CA 0.755 45.867 45.100 0.020 0.000 0.782 232 G HN 0.470 nan 8.290 nan 0.000 0.554 233 G N 1.085 109.901 108.800 0.026 0.000 2.503 233 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.221 233 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.221 233 G C 2.011 176.953 174.900 0.070 0.000 1.131 233 G CA 1.708 46.829 45.100 0.036 0.000 0.756 233 G HN 0.730 nan 8.290 nan 0.000 0.572 234 A N 0.991 123.847 122.820 0.059 0.000 1.898 234 A HA 0.363 4.682 4.320 -0.001 0.000 0.216 234 A C 2.836 180.510 177.584 0.151 0.000 1.181 234 A CA 2.071 54.165 52.037 0.096 0.000 0.620 234 A CB -0.762 18.266 19.000 0.047 0.000 0.819 234 A HN 0.789 nan 8.150 nan 0.000 0.442 235 A N -0.298 122.575 122.820 0.088 0.000 1.877 235 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 235 A C 2.228 179.860 177.584 0.079 0.000 1.186 235 A CA 1.887 53.965 52.037 0.068 0.000 0.620 235 A CB -1.111 17.912 19.000 0.039 0.000 0.822 235 A HN 0.406 nan 8.150 nan 0.000 0.443 236 V N -0.868 119.096 119.914 0.084 0.000 2.252 236 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 236 V C 2.290 178.452 176.094 0.114 0.000 1.056 236 V CA 2.438 64.787 62.300 0.081 0.000 1.022 236 V CB -1.143 30.722 31.823 0.070 0.000 0.641 236 V HN 0.636 nan 8.190 nan 0.000 0.445 237 F N 0.654 120.611 119.950 0.012 0.000 2.063 237 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 237 F C 2.111 177.922 175.800 0.017 0.000 1.109 237 F CA 1.928 59.937 58.000 0.015 0.000 1.212 237 F CB -0.522 38.482 39.000 0.006 0.000 0.973 237 F HN 0.040 nan 8.300 nan 0.000 0.480 238 L N -0.322 120.856 121.223 -0.076 0.000 2.263 238 L HA -0.256 4.084 4.340 -0.001 0.000 0.216 238 L C 2.144 178.891 176.870 -0.204 0.000 1.111 238 L CA 1.456 56.175 54.840 -0.202 0.000 0.773 238 L CB -0.852 41.187 42.059 -0.034 0.000 0.906 238 L HN 0.163 nan 8.230 nan 0.000 0.439 239 S N -1.050 114.594 115.700 -0.093 0.000 2.558 239 S HA 0.005 4.475 4.470 -0.001 0.000 0.217 239 S C 1.066 175.705 174.600 0.064 0.000 0.975 239 S CA 0.241 58.454 58.200 0.022 0.000 0.912 239 S CB -0.033 63.230 63.200 0.106 0.000 0.776 239 S HN 0.573 nan 8.310 nan 0.000 0.526 240 S N 1.543 117.188 115.700 -0.091 0.000 2.634 240 S HA 0.574 5.044 4.470 -0.001 0.000 0.261 240 S C 1.375 175.941 174.600 -0.056 0.000 1.271 240 S CA -0.180 57.981 58.200 -0.065 0.000 0.985 240 S CB 0.917 64.042 63.200 -0.126 0.000 0.968 240 S HN 0.214 nan 8.310 nan 0.000 0.568 241 A N 0.959 123.777 122.820 -0.004 0.000 2.014 241 A HA 0.281 4.601 4.320 -0.001 0.000 0.218 241 A C 2.319 179.877 177.584 -0.044 0.000 1.163 241 A CA 1.353 53.402 52.037 0.020 0.000 0.652 241 A CB -1.548 17.474 19.000 0.036 0.000 0.808 241 A HN 1.336 nan 8.150 nan 0.000 0.449 242 A N -0.137 122.626 122.820 -0.094 0.000 2.019 242 A HA 0.197 4.517 4.320 -0.001 0.000 0.219 242 A C 2.338 179.817 177.584 -0.174 0.000 1.164 242 A CA 1.735 53.719 52.037 -0.089 0.000 0.644 242 A CB -0.675 18.318 19.000 -0.012 0.000 0.805 242 A HN 0.967 nan 8.150 nan 0.000 0.449 243 A N -0.327 122.291 122.820 -0.338 0.000 2.067 243 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 243 A C 1.538 179.017 177.584 -0.176 0.000 1.156 243 A CA 1.344 53.185 52.037 -0.328 0.000 0.683 243 A CB -0.471 18.255 19.000 -0.457 0.000 0.808 243 A HN 0.409 nan 8.150 nan 0.000 0.455 244 D N -0.071 120.251 120.400 -0.129 0.000 2.585 244 D HA -0.217 4.422 4.640 -0.001 0.000 0.190 244 D C 1.450 177.695 176.300 -0.091 0.000 1.057 244 D CA 1.832 55.775 54.000 -0.093 0.000 0.900 244 D CB -0.064 40.718 40.800 -0.031 0.000 0.900 244 D HN 0.387 nan 8.370 nan 0.000 0.463 245 Q N -1.127 118.631 119.800 -0.069 0.000 2.282 245 Q HA 0.185 4.524 4.340 -0.001 0.000 0.206 245 Q C 0.601 176.570 176.000 -0.051 0.000 0.878 245 Q CA -0.129 55.643 55.803 -0.052 0.000 0.944 245 Q CB 0.304 29.025 28.738 -0.028 0.000 1.100 245 Q HN 0.411 nan 8.270 nan 0.000 0.509 246 M N 0.954 120.514 119.600 -0.067 0.000 2.094 246 M HA 0.280 4.760 4.480 -0.001 0.000 0.348 246 M C -0.952 175.304 176.300 -0.073 0.000 1.267 246 M CA 0.269 55.539 55.300 -0.050 0.000 1.125 246 M CB 0.739 33.318 32.600 -0.034 0.000 1.527 246 M HN -0.133 nan 8.290 nan 0.000 0.447 247 T N 2.623 117.141 114.554 -0.061 0.000 2.923 247 T HA 0.596 4.946 4.350 -0.001 0.000 0.311 247 T C 0.266 174.933 174.700 -0.055 0.000 1.183 247 T CA 0.466 62.523 62.100 -0.072 0.000 1.020 247 T CB 1.399 70.217 68.868 -0.084 0.000 1.165 247 T HN 1.044 nan 8.240 nan 0.000 0.482 248 G N 2.369 111.134 108.800 -0.058 0.000 2.323 248 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.292 248 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.292 248 G C 0.164 175.039 174.900 -0.042 0.000 1.040 248 G CA 0.919 45.990 45.100 -0.048 0.000 0.942 248 G HN 1.079 nan 8.290 nan 0.000 0.506 249 T N -1.202 113.328 114.554 -0.041 0.000 2.865 249 T HA 0.800 5.150 4.350 -0.001 0.000 0.294 249 T C 0.217 174.892 174.700 -0.041 0.000 1.119 249 T CA 0.594 62.673 62.100 -0.036 0.000 1.007 249 T CB 1.695 70.549 68.868 -0.023 0.000 1.225 249 T HN 1.070 nan 8.240 nan 0.000 0.515 250 T N 1.649 116.176 114.554 -0.046 0.000 2.824 250 T HA 0.626 4.976 4.350 -0.001 0.000 0.280 250 T C -0.566 174.109 174.700 -0.042 0.000 0.995 250 T CA -0.925 61.141 62.100 -0.058 0.000 1.009 250 T CB 1.078 69.894 68.868 -0.087 0.000 0.955 250 T HN 0.484 nan 8.240 nan 0.000 0.452 251 L N 3.285 124.485 121.223 -0.038 0.000 2.313 251 L HA 0.421 4.761 4.340 -0.001 0.000 0.273 251 L C -0.393 176.449 176.870 -0.047 0.000 1.028 251 L CA -0.312 54.515 54.840 -0.021 0.000 0.871 251 L CB 0.783 42.851 42.059 0.015 0.000 1.242 251 L HN 0.836 nan 8.230 nan 0.000 0.434 252 S N 6.321 121.986 115.700 -0.058 0.000 2.465 252 S HA 0.478 4.947 4.470 -0.001 0.000 0.279 252 S C 0.180 174.747 174.600 -0.055 0.000 1.201 252 S CA -0.373 57.780 58.200 -0.079 0.000 1.053 252 S CB 0.775 63.921 63.200 -0.089 0.000 0.953 252 S HN 0.488 nan 8.310 nan 0.000 0.488 253 L N 4.306 125.496 121.223 -0.055 0.000 2.502 253 L HA 0.328 4.667 4.340 -0.001 0.000 0.247 253 L C -0.261 176.603 176.870 -0.011 0.000 1.180 253 L CA -0.306 54.521 54.840 -0.021 0.000 0.956 253 L CB 0.393 42.447 42.059 -0.009 0.000 1.282 253 L HN 0.649 nan 8.230 nan 0.000 0.470 254 D N -1.156 119.247 120.400 0.003 0.000 2.513 254 D HA 0.123 4.763 4.640 -0.001 0.000 0.222 254 D C 1.240 177.625 176.300 0.142 0.000 1.210 254 D CA 0.081 54.117 54.000 0.061 0.000 0.825 254 D CB 0.758 41.562 40.800 0.006 0.000 1.037 254 D HN 0.375 nan 8.370 nan 0.000 0.506 255 G N 0.103 108.956 108.800 0.089 0.000 2.283 255 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.280 255 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.280 255 G C 1.208 176.157 174.900 0.081 0.000 1.029 255 G CA 0.596 45.744 45.100 0.080 0.000 0.840 255 G HN 1.428 nan 8.290 nan 0.000 0.505 256 G N -2.225 106.629 108.800 0.091 0.000 2.238 256 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 256 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 256 G C 1.336 176.324 174.900 0.145 0.000 0.996 256 G CA 0.885 46.036 45.100 0.084 0.000 0.632 256 G HN 1.136 nan 8.290 nan 0.000 0.503 257 W N 2.691 123.964 121.300 -0.045 0.000 2.290 257 W HA -0.242 4.418 4.660 -0.000 0.000 0.323 257 W C 2.378 178.862 176.519 -0.058 0.000 1.260 257 W CA 3.813 61.120 57.345 -0.064 0.000 1.266 257 W CB -1.165 28.221 29.460 -0.124 0.000 1.149 257 W HN 0.658 nan 8.180 nan 0.000 0.482 258 T N -1.796 112.924 114.554 0.278 0.000 3.129 258 T HA 0.370 4.720 4.350 -0.001 0.000 0.251 258 T C 1.702 176.458 174.700 0.094 0.000 1.117 258 T CA 0.710 62.893 62.100 0.138 0.000 1.034 258 T CB -0.278 68.573 68.868 -0.027 0.000 0.968 258 T HN 0.112 nan 8.240 nan 0.000 0.526 259 A N 2.002 124.878 122.820 0.094 0.000 2.119 259 A HA 0.249 4.568 4.320 -0.001 0.000 0.216 259 A C 1.438 179.054 177.584 0.053 0.000 1.152 259 A CA 0.010 52.081 52.037 0.056 0.000 0.708 259 A CB -0.239 18.788 19.000 0.045 0.000 0.805 259 A HN 0.769 nan 8.150 nan 0.000 0.460 260 R N 0.000 120.542 120.500 0.069 0.000 2.786 260 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 260 R CA 0.000 56.130 56.100 0.050 0.000 0.921 260 R CB 0.000 30.317 30.300 0.028 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535