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 2yz7_1_A 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 0.859 122.076 121.223 -0.009 0.000 3.165 2 L HA 0.334 4.683 4.340 0.014 0.000 0.327 2 L C -0.615 176.235 176.870 -0.034 0.000 1.294 2 L CA -0.314 54.513 54.840 -0.021 0.000 0.838 2 L CB 0.703 42.763 42.059 0.002 0.000 1.274 2 L HN 0.468 nan 8.230 nan 0.000 0.590 3 K N 1.204 121.584 120.400 -0.033 0.000 2.511 3 K HA 0.085 4.414 4.320 0.014 0.000 0.277 3 K C 1.304 177.874 176.600 -0.049 0.000 1.025 3 K CA 1.131 57.400 56.287 -0.029 0.000 1.112 3 K CB 0.303 32.788 32.500 -0.026 0.000 0.859 3 K HN 0.503 nan 8.250 nan 0.000 0.485 4 G N 2.268 111.049 108.800 -0.032 0.000 2.184 4 G HA2 -0.253 3.715 3.960 0.014 0.000 0.264 4 G HA3 -0.253 3.715 3.960 0.014 0.000 0.264 4 G C 0.016 174.881 174.900 -0.059 0.000 0.975 4 G CA 0.081 45.155 45.100 -0.043 0.000 0.642 4 G HN 0.468 nan 8.290 nan 0.000 0.536 5 K N 0.466 120.834 120.400 -0.054 0.000 2.168 5 K HA 0.418 4.747 4.320 0.014 0.000 0.258 5 K C 0.418 177.013 176.600 -0.008 0.000 1.010 5 K CA -0.076 56.184 56.287 -0.045 0.000 0.929 5 K CB 0.712 33.202 32.500 -0.016 0.000 0.998 5 K HN 0.361 nan 8.250 nan 0.000 0.479 6 K N 1.270 121.672 120.400 0.004 0.000 2.540 6 K HA 0.364 4.693 4.320 0.014 0.000 0.218 6 K C -0.682 175.926 176.600 0.014 0.000 1.017 6 K CA -0.455 55.833 56.287 0.001 0.000 1.029 6 K CB 1.501 33.984 32.500 -0.028 0.000 1.348 6 K HN 0.547 nan 8.250 nan 0.000 0.508 7 A N 2.277 125.113 122.820 0.027 0.000 2.309 7 A HA 0.574 4.903 4.320 0.014 0.000 0.298 7 A C -0.084 177.517 177.584 0.028 0.000 1.165 7 A CA -0.508 51.548 52.037 0.033 0.000 0.821 7 A CB 0.746 19.771 19.000 0.040 0.000 1.102 7 A HN 0.375 nan 8.150 nan 0.000 0.500 8 V N 1.985 121.914 119.914 0.025 0.000 2.815 8 V HA 0.661 4.790 4.120 0.014 0.000 0.314 8 V C -0.508 175.637 176.094 0.086 0.000 1.064 8 V CA -0.441 61.883 62.300 0.040 0.000 0.952 8 V CB 1.927 33.736 31.823 -0.024 0.000 1.020 8 V HN 0.695 nan 8.190 nan 0.000 0.439 9 V N 1.854 121.851 119.914 0.138 0.000 2.711 9 V HA 0.451 4.580 4.120 0.014 0.000 0.304 9 V C 0.002 176.181 176.094 0.142 0.000 1.097 9 V CA -0.584 61.788 62.300 0.121 0.000 0.906 9 V CB 2.317 34.192 31.823 0.086 0.000 1.015 9 V HN 1.041 nan 8.190 nan 0.000 0.427 10 T N 0.197 114.807 114.554 0.093 0.000 2.899 10 T HA 0.569 4.928 4.350 0.014 0.000 0.284 10 T C 1.008 175.689 174.700 -0.031 0.000 1.004 10 T CA 0.251 62.350 62.100 -0.001 0.000 1.043 10 T CB 1.416 70.261 68.868 -0.037 0.000 1.013 10 T HN 2.177 nan 8.240 nan 0.000 0.518 11 G N 1.166 109.910 108.800 -0.093 0.000 2.395 11 G HA2 -0.209 3.759 3.960 0.014 0.000 0.292 11 G HA3 -0.209 3.759 3.960 0.014 0.000 0.292 11 G C 0.442 175.320 174.900 -0.036 0.000 0.953 11 G CA 0.338 45.373 45.100 -0.108 0.000 1.207 11 G HN 1.619 nan 8.290 nan 0.000 0.503 12 S N -1.750 113.960 115.700 0.017 0.000 2.650 12 S HA 0.202 4.681 4.470 0.014 0.000 0.240 12 S C 1.788 176.436 174.600 0.080 0.000 1.007 12 S CA 0.854 59.086 58.200 0.054 0.000 0.984 12 S CB 0.414 63.663 63.200 0.081 0.000 0.910 12 S HN 1.028 nan 8.310 nan 0.000 0.509 13 T N -0.029 114.575 114.554 0.083 0.000 3.072 13 T HA 0.228 4.587 4.350 0.014 0.000 0.266 13 T C 0.857 175.588 174.700 0.051 0.000 1.127 13 T CA 0.688 62.841 62.100 0.089 0.000 1.107 13 T CB -0.479 68.450 68.868 0.102 0.000 0.910 13 T HN 0.743 nan 8.240 nan 0.000 0.513 14 S N -1.412 114.308 115.700 0.034 0.000 2.655 14 S HA 0.618 5.097 4.470 0.014 0.000 0.266 14 S C 0.211 174.822 174.600 0.019 0.000 1.149 14 S CA -0.454 57.761 58.200 0.026 0.000 0.818 14 S CB 1.014 64.225 63.200 0.019 0.000 1.130 14 S HN 1.475 nan 8.310 nan 0.000 0.476 15 G N 0.676 109.488 108.800 0.021 0.000 2.749 15 G HA2 -0.183 3.785 3.960 0.014 0.000 0.242 15 G HA3 -0.183 3.785 3.960 0.014 0.000 0.242 15 G C 0.625 175.542 174.900 0.030 0.000 1.364 15 G CA -0.012 45.102 45.100 0.022 0.000 0.888 15 G HN 1.580 nan 8.290 nan 0.000 0.566 16 I N 1.063 121.654 120.570 0.034 0.000 2.227 16 I HA -0.272 3.906 4.170 0.014 0.000 0.250 16 I C 3.074 179.211 176.117 0.033 0.000 1.087 16 I CA 2.200 63.523 61.300 0.038 0.000 1.352 16 I CB -1.056 36.970 38.000 0.043 0.000 1.043 16 I HN 0.794 nan 8.210 nan 0.000 0.425 17 G N 1.746 110.562 108.800 0.026 0.000 2.586 17 G HA2 -0.330 3.638 3.960 0.014 0.000 0.218 17 G HA3 -0.330 3.638 3.960 0.014 0.000 0.218 17 G C 1.584 176.509 174.900 0.041 0.000 1.216 17 G CA 1.249 46.366 45.100 0.028 0.000 0.786 17 G HN 0.337 nan 8.290 nan 0.000 0.583 18 L N 1.629 122.879 121.223 0.046 0.000 2.081 18 L HA 0.030 4.379 4.340 0.014 0.000 0.212 18 L C 3.064 179.965 176.870 0.051 0.000 1.080 18 L CA 2.221 57.096 54.840 0.058 0.000 0.754 18 L CB -0.975 41.119 42.059 0.059 0.000 0.893 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 A N -0.562 122.284 122.820 0.044 0.000 1.851 19 A HA -0.293 4.036 4.320 0.014 0.000 0.216 19 A C 2.303 179.900 177.584 0.022 0.000 1.195 19 A CA 2.519 54.578 52.037 0.037 0.000 0.622 19 A CB -0.671 18.352 19.000 0.039 0.000 0.831 19 A HN 0.522 nan 8.150 nan 0.000 0.444 20 M N -0.481 119.133 119.600 0.024 0.000 2.080 20 M HA -0.168 4.320 4.480 0.014 0.000 0.260 20 M C 2.512 178.813 176.300 0.003 0.000 1.068 20 M CA 1.668 56.978 55.300 0.016 0.000 1.109 20 M CB -0.468 32.148 32.600 0.026 0.000 1.342 20 M HN 0.484 nan 8.290 nan 0.000 0.405 21 A N -0.299 122.532 122.820 0.019 0.000 1.892 21 A HA -0.221 4.108 4.320 0.014 0.000 0.218 21 A C 2.206 179.769 177.584 -0.035 0.000 1.188 21 A CA 2.532 54.580 52.037 0.019 0.000 0.631 21 A CB -1.410 17.625 19.000 0.060 0.000 0.822 21 A HN 0.513 nan 8.150 nan 0.000 0.447 22 T N -0.757 113.775 114.554 -0.037 0.000 2.720 22 T HA -0.155 4.204 4.350 0.014 0.000 0.268 22 T C 1.918 176.424 174.700 -0.324 0.000 1.037 22 T CA 1.850 63.869 62.100 -0.135 0.000 1.144 22 T CB -0.225 68.644 68.868 0.001 0.000 0.864 22 T HN 0.606 nan 8.240 nan 0.000 0.444 23 E N 0.758 120.858 120.200 -0.167 0.000 2.047 23 E HA 0.029 4.388 4.350 0.014 0.000 0.191 23 E C 2.128 178.635 176.600 -0.155 0.000 0.987 23 E CA 0.756 57.064 56.400 -0.153 0.000 0.799 23 E CB -0.421 29.247 29.700 -0.052 0.000 0.752 23 E HN 0.413 nan 8.360 nan 0.000 0.449 24 L N -0.210 120.953 121.223 -0.099 0.000 2.042 24 L HA -0.184 4.164 4.340 0.014 0.000 0.210 24 L C 2.446 179.250 176.870 -0.110 0.000 1.076 24 L CA 1.266 56.067 54.840 -0.065 0.000 0.749 24 L CB -0.603 41.445 42.059 -0.019 0.000 0.893 24 L HN 0.192 nan 8.230 nan 0.000 0.432 25 A N 0.018 122.731 122.820 -0.179 0.000 1.897 25 A HA -0.222 4.106 4.320 0.014 0.000 0.215 25 A C 2.369 179.705 177.584 -0.414 0.000 1.181 25 A CA 1.610 53.520 52.037 -0.213 0.000 0.620 25 A CB -0.417 18.480 19.000 -0.172 0.000 0.821 25 A HN 0.308 nan 8.150 nan 0.000 0.443 26 K N -0.146 119.791 120.400 -0.773 0.000 2.281 26 K HA -0.065 4.264 4.320 0.014 0.000 0.203 26 K C 1.394 177.864 176.600 -0.218 0.000 1.046 26 K CA 1.107 56.925 56.287 -0.780 0.000 0.938 26 K CB -0.232 31.889 32.500 -0.631 0.000 0.737 26 K HN 0.387 nan 8.250 nan 0.000 0.458 27 A N -0.153 122.574 122.820 -0.155 0.000 2.337 27 A HA 0.290 4.618 4.320 0.014 0.000 0.227 27 A C 1.060 178.629 177.584 -0.025 0.000 1.259 27 A CA 0.476 52.480 52.037 -0.054 0.000 0.870 27 A CB -0.157 18.822 19.000 -0.035 0.000 0.927 27 A HN 0.483 nan 8.150 nan 0.000 0.497 28 G N -1.917 106.870 108.800 -0.021 0.000 2.157 28 G HA2 0.085 4.053 3.960 0.014 0.000 0.248 28 G HA3 0.085 4.053 3.960 0.014 0.000 0.248 28 G C 0.404 175.312 174.900 0.013 0.000 0.979 28 G CA 0.268 45.377 45.100 0.015 0.000 0.650 28 G HN 1.595 nan 8.290 nan 0.000 0.529 29 A N -0.155 122.666 122.820 0.000 0.000 2.293 29 A HA 0.637 4.965 4.320 0.014 0.000 0.302 29 A C -0.078 177.530 177.584 0.040 0.000 1.119 29 A CA -0.294 51.751 52.037 0.013 0.000 0.823 29 A CB 0.620 19.626 19.000 0.009 0.000 1.097 29 A HN 0.167 nan 8.150 nan 0.000 0.491 30 D N 1.019 121.454 120.400 0.057 0.000 2.312 30 D HA 0.409 5.057 4.640 0.014 0.000 0.252 30 D C 0.447 176.810 176.300 0.105 0.000 1.150 30 D CA 0.221 54.285 54.000 0.106 0.000 0.870 30 D CB 1.404 42.284 40.800 0.133 0.000 1.153 30 D HN 0.426 nan 8.370 nan 0.000 0.457 31 V N -0.174 119.823 119.914 0.138 0.000 3.177 31 V HA 0.800 4.929 4.120 0.014 0.000 0.319 31 V C -0.197 176.009 176.094 0.187 0.000 1.125 31 V CA -0.784 61.592 62.300 0.127 0.000 1.029 31 V CB 2.085 33.969 31.823 0.102 0.000 1.119 31 V HN 0.198 nan 8.190 nan 0.000 0.452 32 V N 1.931 121.938 119.914 0.155 0.000 2.610 32 V HA 0.467 4.595 4.120 0.014 0.000 0.298 32 V C -0.782 175.429 176.094 0.194 0.000 1.067 32 V CA -0.122 62.289 62.300 0.185 0.000 0.894 32 V CB 1.337 33.217 31.823 0.095 0.000 1.015 32 V HN 0.781 nan 8.190 nan 0.000 0.432 33 I N 4.948 125.658 120.570 0.233 0.000 2.677 33 I HA 0.559 4.738 4.170 0.014 0.000 0.305 33 I C 0.196 176.446 176.117 0.222 0.000 0.988 33 I CA 0.054 61.499 61.300 0.241 0.000 1.260 33 I CB 1.493 39.662 38.000 0.282 0.000 1.410 33 I HN 0.765 nan 8.210 nan 0.000 0.523 34 N N 3.299 122.098 118.700 0.165 0.000 2.537 34 N HA 0.616 5.364 4.740 0.014 0.000 0.281 34 N C -1.186 174.356 175.510 0.054 0.000 1.097 34 N CA -0.214 52.841 53.050 0.009 0.000 0.964 34 N CB 1.909 40.296 38.487 -0.166 0.000 1.588 34 N HN 0.800 nan 8.380 nan 0.000 0.511 35 G N 1.809 110.727 108.800 0.198 0.000 2.325 35 G HA2 0.262 4.231 3.960 0.014 0.000 0.297 35 G HA3 0.262 4.231 3.960 0.014 0.000 0.297 35 G C -1.192 173.940 174.900 0.387 0.000 1.448 35 G CA -0.971 44.224 45.100 0.157 0.000 0.838 35 G HN 0.354 nan 8.290 nan 0.000 0.579 36 F N 0.356 120.350 119.950 0.073 0.000 2.539 36 F HA 0.475 5.016 4.527 0.023 0.000 0.340 36 F C 1.336 177.166 175.800 0.051 0.000 1.185 36 F CA 0.780 58.816 58.000 0.061 0.000 1.333 36 F CB 1.173 40.191 39.000 0.031 0.000 1.152 36 F HN 0.970 nan 8.300 nan 0.000 0.602 37 G N 1.126 110.061 108.800 0.225 0.000 2.347 37 G HA2 0.185 4.153 3.960 0.014 0.000 0.303 37 G HA3 0.185 4.153 3.960 0.014 0.000 0.303 37 G C -2.285 172.637 174.900 0.036 0.000 1.481 37 G CA -1.088 44.073 45.100 0.102 0.000 0.914 37 G HN 0.478 nan 8.290 nan 0.000 0.638 38 Q N 0.749 120.554 119.800 0.009 0.000 2.323 38 Q HA 0.500 4.848 4.340 0.014 0.000 0.257 38 Q C -1.319 174.652 176.000 -0.049 0.000 1.022 38 Q CA -1.889 53.906 55.803 -0.012 0.000 0.919 38 Q CB 1.481 30.215 28.738 -0.006 0.000 1.220 38 Q HN 0.204 nan 8.270 nan 0.000 0.427 39 P HA -0.304 nan 4.420 nan 0.000 0.221 39 P C -0.194 177.051 177.300 -0.091 0.000 1.151 39 P CA 1.708 64.751 63.100 -0.096 0.000 0.843 39 P CB 0.360 32.029 31.700 -0.052 0.000 0.778 40 E N -0.702 119.462 120.200 -0.058 0.000 1.998 40 E HA -0.156 4.203 4.350 0.014 0.000 0.195 40 E C 1.846 178.412 176.600 -0.055 0.000 0.994 40 E CA 1.119 57.491 56.400 -0.047 0.000 0.835 40 E CB -0.818 28.865 29.700 -0.029 0.000 0.786 40 E HN 0.280 nan 8.360 nan 0.000 0.467 41 D N 1.144 121.518 120.400 -0.044 0.000 2.154 41 D HA -0.229 4.419 4.640 0.014 0.000 0.190 41 D C 2.180 178.446 176.300 -0.058 0.000 1.003 41 D CA 1.310 55.287 54.000 -0.037 0.000 0.849 41 D CB -0.403 40.384 40.800 -0.021 0.000 0.942 41 D HN 0.173 nan 8.370 nan 0.000 0.446 42 I N 1.073 121.581 120.570 -0.104 0.000 2.091 42 I HA -0.265 3.913 4.170 0.014 0.000 0.239 42 I C 2.707 178.728 176.117 -0.160 0.000 1.061 42 I CA 1.214 62.408 61.300 -0.177 0.000 1.317 42 I CB -0.324 37.435 38.000 -0.402 0.000 1.031 42 I HN -0.037 nan 8.210 nan 0.000 0.401 43 E N 1.493 121.592 120.200 -0.169 0.000 2.049 43 E HA -0.293 4.065 4.350 0.014 0.000 0.198 43 E C 2.235 178.803 176.600 -0.053 0.000 1.007 43 E CA 1.683 58.021 56.400 -0.103 0.000 0.809 43 E CB -0.339 29.311 29.700 -0.084 0.000 0.749 43 E HN 0.358 nan 8.360 nan 0.000 0.450 44 R N 0.332 120.804 120.500 -0.047 0.000 2.139 44 R HA -0.206 4.142 4.340 0.014 0.000 0.243 44 R C 2.059 178.351 176.300 -0.013 0.000 1.145 44 R CA 1.948 58.032 56.100 -0.027 0.000 0.976 44 R CB -0.122 30.163 30.300 -0.024 0.000 0.866 44 R HN -0.020 nan 8.270 nan 0.000 0.449 45 E N 0.319 120.514 120.200 -0.010 0.000 2.122 45 E HA -0.086 4.273 4.350 0.014 0.000 0.190 45 E C 1.934 178.561 176.600 0.044 0.000 0.977 45 E CA 0.924 57.337 56.400 0.021 0.000 0.820 45 E CB -0.090 29.626 29.700 0.026 0.000 0.770 45 E HN 0.272 nan 8.360 nan 0.000 0.462 46 R N -0.195 120.325 120.500 0.033 0.000 2.064 46 R HA -0.087 4.262 4.340 0.014 0.000 0.228 46 R C 2.403 178.723 176.300 0.033 0.000 1.144 46 R CA 1.585 57.721 56.100 0.060 0.000 0.932 46 R CB -0.831 29.507 30.300 0.063 0.000 0.833 46 R HN 0.203 nan 8.270 nan 0.000 0.429 47 S N -0.468 115.233 115.700 0.002 0.000 2.389 47 S HA -0.227 4.252 4.470 0.014 0.000 0.231 47 S C 1.961 176.554 174.600 -0.011 0.000 1.052 47 S CA 2.309 60.501 58.200 -0.014 0.000 1.053 47 S CB -0.587 62.599 63.200 -0.023 0.000 0.886 47 S HN 0.610 nan 8.310 nan 0.000 0.456 48 T N 0.554 115.106 114.554 -0.003 0.000 2.951 48 T HA 0.126 4.485 4.350 0.014 0.000 0.268 48 T C 1.681 176.378 174.700 -0.005 0.000 1.073 48 T CA 1.022 63.109 62.100 -0.021 0.000 1.134 48 T CB -0.313 68.545 68.868 -0.017 0.000 0.884 48 T HN 0.428 nan 8.240 nan 0.000 0.479 49 L N 0.197 121.470 121.223 0.082 0.000 2.141 49 L HA 0.027 4.376 4.340 0.014 0.000 0.209 49 L C 2.712 179.684 176.870 0.171 0.000 1.094 49 L CA 1.347 56.316 54.840 0.214 0.000 0.763 49 L CB -0.320 41.864 42.059 0.208 0.000 0.908 49 L HN 0.371 nan 8.230 nan 0.000 0.437 50 E N -0.586 119.653 120.200 0.065 0.000 2.112 50 E HA -0.161 4.198 4.350 0.014 0.000 0.190 50 E C 2.288 178.889 176.600 0.003 0.000 0.979 50 E CA 1.363 57.783 56.400 0.032 0.000 0.814 50 E CB 0.184 29.873 29.700 -0.018 0.000 0.762 50 E HN 0.476 nan 8.360 nan 0.000 0.460 51 S N 0.640 116.316 115.700 -0.040 0.000 2.387 51 S HA -0.078 4.401 4.470 0.014 0.000 0.221 51 S C 1.940 176.453 174.600 -0.146 0.000 1.041 51 S CA 0.774 58.931 58.200 -0.073 0.000 0.959 51 S CB -0.087 63.069 63.200 -0.075 0.000 0.843 51 S HN -0.060 nan 8.310 nan 0.000 0.488 52 K N 0.971 121.206 120.400 -0.274 0.000 2.152 52 K HA 0.024 4.353 4.320 0.014 0.000 0.206 52 K C 0.675 176.789 176.600 -0.809 0.000 1.048 52 K CA 1.602 57.518 56.287 -0.618 0.000 0.933 52 K CB -0.453 31.482 32.500 -0.942 0.000 0.721 52 K HN 0.549 nan 8.250 nan 0.000 0.447 53 F N -1.325 118.632 119.950 0.011 0.000 2.746 53 F HA 0.370 4.931 4.527 0.056 0.000 0.320 53 F C 0.713 176.521 175.800 0.013 0.000 1.097 53 F CA -0.190 57.818 58.000 0.015 0.000 1.195 53 F CB 0.680 39.692 39.000 0.021 0.000 1.056 53 F HN 0.052 nan 8.300 nan 0.000 0.562 54 G N 2.259 111.127 108.800 0.114 0.000 2.392 54 G HA2 0.043 4.011 3.960 0.014 0.000 0.290 54 G HA3 0.043 4.011 3.960 0.014 0.000 0.290 54 G C -0.423 174.536 174.900 0.098 0.000 1.032 54 G CA 0.311 45.459 45.100 0.079 0.000 1.269 54 G HN 0.907 nan 8.290 nan 0.000 0.511 55 V N -3.337 116.637 119.914 0.100 0.000 3.230 55 V HA 0.857 4.986 4.120 0.014 0.000 0.302 55 V C -0.360 175.780 176.094 0.078 0.000 1.421 55 V CA -1.706 60.651 62.300 0.095 0.000 1.065 55 V CB 1.618 33.511 31.823 0.117 0.000 1.097 55 V HN 0.396 nan 8.190 nan 0.000 0.460 56 K N 1.174 121.631 120.400 0.095 0.000 2.213 56 K HA 0.837 5.165 4.320 0.014 0.000 0.270 56 K C -0.494 176.163 176.600 0.095 0.000 1.002 56 K CA -0.057 56.271 56.287 0.068 0.000 0.868 56 K CB 1.820 34.435 32.500 0.192 0.000 1.093 56 K HN 1.164 nan 8.250 nan 0.000 0.454 57 A N 3.713 126.492 122.820 -0.067 0.000 2.318 57 A HA 0.594 4.922 4.320 0.014 0.000 0.317 57 A C -1.528 175.978 177.584 -0.130 0.000 1.159 57 A CA -0.604 51.449 52.037 0.026 0.000 0.799 57 A CB 0.397 19.431 19.000 0.057 0.000 1.194 57 A HN 0.615 nan 8.150 nan 0.000 0.479 58 Y N 0.155 120.513 120.300 0.097 0.000 2.524 58 Y HA 0.578 5.131 4.550 0.005 0.000 0.344 58 Y C -0.553 175.452 175.900 0.174 0.000 1.012 58 Y CA -0.830 57.337 58.100 0.112 0.000 1.068 58 Y CB 1.750 40.247 38.460 0.062 0.000 1.249 58 Y HN 0.679 nan 8.280 nan 0.000 0.468 59 Y N 2.621 123.053 120.300 0.220 0.000 2.376 59 Y HA 0.758 5.309 4.550 0.002 0.000 0.340 59 Y C -1.866 174.156 175.900 0.203 0.000 0.965 59 Y CA -1.394 56.815 58.100 0.180 0.000 1.078 59 Y CB 1.011 39.542 38.460 0.120 0.000 1.193 59 Y HN 0.566 nan 8.280 nan 0.000 0.452 60 L N 5.892 126.750 121.223 -0.608 0.000 2.436 60 L HA 0.384 4.733 4.340 0.014 0.000 0.268 60 L C -1.110 175.428 176.870 -0.553 0.000 0.974 60 L CA -0.914 53.711 54.840 -0.359 0.000 0.826 60 L CB 2.262 44.415 42.059 0.157 0.000 1.291 60 L HN 0.691 nan 8.230 nan 0.000 0.406 61 N N 1.938 120.407 118.700 -0.385 0.000 2.492 61 N HA 0.846 5.594 4.740 0.014 0.000 0.289 61 N C -1.084 174.364 175.510 -0.104 0.000 1.133 61 N CA -0.102 52.823 53.050 -0.208 0.000 0.961 61 N CB 1.843 40.328 38.487 -0.003 0.000 1.186 61 N HN 0.776 nan 8.380 nan 0.000 0.493 62 A N 1.415 124.153 122.820 -0.136 0.000 2.586 62 A HA 0.239 4.567 4.320 0.014 0.000 0.296 62 A C -1.902 175.627 177.584 -0.090 0.000 1.040 62 A CA -0.768 51.194 52.037 -0.124 0.000 0.701 62 A CB 0.725 19.581 19.000 -0.241 0.000 1.277 62 A HN 0.630 nan 8.150 nan 0.000 0.413 63 D N 2.268 122.642 120.400 -0.043 0.000 2.500 63 D HA 0.408 5.057 4.640 0.014 0.000 0.219 63 D C 0.963 177.253 176.300 -0.018 0.000 1.137 63 D CA -0.257 53.739 54.000 -0.007 0.000 0.946 63 D CB 0.028 40.818 40.800 -0.017 0.000 1.022 63 D HN 0.426 nan 8.370 nan 0.000 0.518 64 L N 1.816 123.021 121.223 -0.030 0.000 2.651 64 L HA -0.123 4.225 4.340 0.014 0.000 0.236 64 L C 1.973 178.848 176.870 0.009 0.000 1.173 64 L CA 0.733 55.553 54.840 -0.034 0.000 0.843 64 L CB -0.509 41.509 42.059 -0.068 0.000 0.964 64 L HN 0.328 nan 8.230 nan 0.000 0.454 65 S N -2.705 113.009 115.700 0.023 0.000 2.603 65 S HA -0.018 4.461 4.470 0.014 0.000 0.220 65 S C 0.515 175.119 174.600 0.007 0.000 0.967 65 S CA -0.334 57.884 58.200 0.030 0.000 0.920 65 S CB -0.165 63.060 63.200 0.042 0.000 0.773 65 S HN 0.385 nan 8.310 nan 0.000 0.529 66 D N 0.464 120.851 120.400 -0.021 0.000 2.492 66 D HA 0.581 5.230 4.640 0.014 0.000 0.248 66 D C 1.047 177.266 176.300 -0.135 0.000 1.101 66 D CA -0.066 53.897 54.000 -0.061 0.000 0.840 66 D CB 1.964 42.738 40.800 -0.044 0.000 1.209 66 D HN 0.066 nan 8.370 nan 0.000 0.524 67 A N 3.991 126.640 122.820 -0.285 0.000 1.852 67 A HA -0.304 4.024 4.320 0.014 0.000 0.217 67 A C 1.875 179.285 177.584 -0.291 0.000 1.215 67 A CA 1.991 53.658 52.037 -0.616 0.000 0.641 67 A CB -0.722 17.779 19.000 -0.832 0.000 0.838 67 A HN 0.624 nan 8.150 nan 0.000 0.450 68 Q N -0.589 119.103 119.800 -0.180 0.000 2.152 68 Q HA -0.127 4.222 4.340 0.014 0.000 0.206 68 Q C 2.130 178.102 176.000 -0.046 0.000 0.985 68 Q CA 2.296 58.046 55.803 -0.089 0.000 0.863 68 Q CB -0.744 27.959 28.738 -0.059 0.000 0.904 68 Q HN 0.640 nan 8.270 nan 0.000 0.422 69 A N -1.021 121.772 122.820 -0.044 0.000 1.858 69 A HA -0.202 4.127 4.320 0.014 0.000 0.216 69 A C 2.330 179.939 177.584 0.041 0.000 1.190 69 A CA 2.286 54.320 52.037 -0.006 0.000 0.617 69 A CB -1.366 17.622 19.000 -0.020 0.000 0.827 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 T N -1.362 113.205 114.554 0.020 0.000 2.867 70 T HA -0.120 4.239 4.350 0.014 0.000 0.268 70 T C 2.050 176.838 174.700 0.146 0.000 1.057 70 T CA 1.547 63.708 62.100 0.101 0.000 1.136 70 T CB -0.283 68.623 68.868 0.064 0.000 0.874 70 T HN 0.529 nan 8.240 nan 0.000 0.466 71 R N 0.243 120.768 120.500 0.042 0.000 2.075 71 R HA -0.011 4.338 4.340 0.014 0.000 0.232 71 R C 2.244 178.552 176.300 0.013 0.000 1.126 71 R CA 1.869 57.977 56.100 0.013 0.000 0.963 71 R CB -0.321 29.960 30.300 -0.032 0.000 0.858 71 R HN 0.426 nan 8.270 nan 0.000 0.435 72 D N -0.123 120.293 120.400 0.027 0.000 2.219 72 D HA -0.147 4.501 4.640 0.014 0.000 0.205 72 D C 1.368 177.689 176.300 0.036 0.000 0.970 72 D CA 0.778 54.788 54.000 0.017 0.000 0.851 72 D CB -0.021 40.793 40.800 0.022 0.000 0.943 72 D HN 0.073 nan 8.370 nan 0.000 0.488 73 F N 1.611 121.532 119.950 -0.048 0.000 2.051 73 F HA -0.155 4.372 4.527 0.001 0.000 0.296 73 F C 1.905 177.673 175.800 -0.055 0.000 1.122 73 F CA 1.275 59.244 58.000 -0.052 0.000 1.201 73 F CB -0.680 38.292 39.000 -0.047 0.000 0.978 73 F HN 0.015 nan 8.300 nan 0.000 0.472 74 I N 0.569 120.864 120.570 -0.459 0.000 2.567 74 I HA -0.009 4.170 4.170 0.014 0.000 0.257 74 I C 2.134 178.031 176.117 -0.366 0.000 1.184 74 I CA 1.496 62.453 61.300 -0.572 0.000 1.451 74 I CB -1.641 36.223 38.000 -0.227 0.000 1.089 74 I HN 0.151 nan 8.210 nan 0.000 0.441 75 A N 1.076 123.757 122.820 -0.231 0.000 1.855 75 A HA -0.148 4.180 4.320 0.014 0.000 0.215 75 A C 2.250 179.723 177.584 -0.185 0.000 1.191 75 A CA 1.821 53.761 52.037 -0.161 0.000 0.613 75 A CB -0.641 18.300 19.000 -0.097 0.000 0.829 75 A HN 0.362 nan 8.150 nan 0.000 0.442 76 K N 0.177 120.460 120.400 -0.195 0.000 2.063 76 K HA 0.001 4.329 4.320 0.014 0.000 0.208 76 K C 2.153 178.601 176.600 -0.253 0.000 1.048 76 K CA 1.397 57.580 56.287 -0.174 0.000 0.928 76 K CB -0.733 31.699 32.500 -0.113 0.000 0.713 76 K HN 0.431 nan 8.250 nan 0.000 0.442 77 A N 0.802 123.378 122.820 -0.406 0.000 1.884 77 A HA -0.240 4.088 4.320 0.014 0.000 0.219 77 A C 2.365 179.763 177.584 -0.309 0.000 1.197 77 A CA 2.560 54.344 52.037 -0.420 0.000 0.637 77 A CB -1.189 17.448 19.000 -0.604 0.000 0.827 77 A HN 0.338 nan 8.150 nan 0.000 0.450 78 A N -0.769 121.896 122.820 -0.258 0.000 1.858 78 A HA -0.209 4.120 4.320 0.014 0.000 0.216 78 A C 2.055 179.527 177.584 -0.187 0.000 1.190 78 A CA 1.886 53.807 52.037 -0.192 0.000 0.617 78 A CB -0.745 18.167 19.000 -0.146 0.000 0.827 78 A HN 0.668 nan 8.150 nan 0.000 0.443 79 E N -0.293 119.806 120.200 -0.168 0.000 2.147 79 E HA -0.219 4.140 4.350 0.014 0.000 0.199 79 E C 2.040 178.530 176.600 -0.183 0.000 1.005 79 E CA 1.255 57.571 56.400 -0.140 0.000 0.810 79 E CB -0.223 29.413 29.700 -0.108 0.000 0.736 79 E HN 0.569 nan 8.360 nan 0.000 0.460 80 A N 0.328 122.982 122.820 -0.277 0.000 1.898 80 A HA -0.029 4.299 4.320 0.014 0.000 0.214 80 A C 2.076 179.241 177.584 -0.699 0.000 1.183 80 A CA 0.668 52.417 52.037 -0.480 0.000 0.622 80 A CB -0.281 18.374 19.000 -0.574 0.000 0.824 80 A HN 0.263 nan 8.150 nan 0.000 0.444 81 L N -1.049 119.865 121.223 -0.515 0.000 2.418 81 L HA 0.180 4.529 4.340 0.014 0.000 0.218 81 L C 1.507 178.262 176.870 -0.191 0.000 1.125 81 L CA 0.594 55.215 54.840 -0.364 0.000 0.835 81 L CB -0.244 41.674 42.059 -0.235 0.000 0.953 81 L HN 0.557 nan 8.230 nan 0.000 0.454 82 G N 0.231 108.929 108.800 -0.170 0.000 2.289 82 G HA2 0.049 4.017 3.960 0.014 0.000 0.280 82 G HA3 0.049 4.017 3.960 0.014 0.000 0.280 82 G C 0.385 175.236 174.900 -0.081 0.000 1.089 82 G CA 0.163 45.202 45.100 -0.102 0.000 0.939 82 G HN 0.805 nan 8.290 nan 0.000 0.499 83 G N -1.335 107.411 108.800 -0.090 0.000 2.302 83 G HA2 0.516 4.484 3.960 0.014 0.000 0.276 83 G HA3 0.516 4.484 3.960 0.014 0.000 0.276 83 G C -1.077 173.780 174.900 -0.071 0.000 1.316 83 G CA -0.252 44.808 45.100 -0.065 0.000 0.988 83 G HN 1.652 nan 8.290 nan 0.000 0.479 84 L N 0.138 121.339 121.223 -0.037 0.000 3.111 84 L HA 0.363 4.711 4.340 0.014 0.000 0.259 84 L C -0.759 176.133 176.870 0.036 0.000 0.946 84 L CA -0.367 54.458 54.840 -0.026 0.000 1.119 84 L CB 1.384 43.408 42.059 -0.058 0.000 1.698 84 L HN 0.740 nan 8.230 nan 0.000 0.540 85 D N 3.657 124.102 120.400 0.075 0.000 2.615 85 D HA 0.277 4.925 4.640 0.014 0.000 0.259 85 D C 0.030 176.437 176.300 0.177 0.000 0.999 85 D CA 0.291 54.414 54.000 0.205 0.000 0.938 85 D CB 0.703 41.645 40.800 0.236 0.000 1.121 85 D HN 0.168 nan 8.370 nan 0.000 0.487 86 I N 2.059 122.699 120.570 0.115 0.000 2.339 86 I HA 0.362 4.540 4.170 0.014 0.000 0.290 86 I C -0.786 175.350 176.117 0.031 0.000 0.994 86 I CA -0.860 60.483 61.300 0.072 0.000 1.191 86 I CB 1.119 39.165 38.000 0.077 0.000 1.343 86 I HN -0.016 nan 8.210 nan 0.000 0.458 87 L N 8.299 129.529 121.223 0.012 0.000 2.341 87 L HA 0.673 5.022 4.340 0.014 0.000 0.278 87 L C -0.868 176.012 176.870 0.016 0.000 1.005 87 L CA -0.469 54.378 54.840 0.011 0.000 0.818 87 L CB 1.925 43.982 42.059 -0.003 0.000 1.259 87 L HN 0.282 nan 8.230 nan 0.000 0.418 88 V N 4.734 124.669 119.914 0.036 0.000 2.443 88 V HA 0.444 4.573 4.120 0.014 0.000 0.293 88 V C -0.534 175.586 176.094 0.043 0.000 1.021 88 V CA -0.668 61.651 62.300 0.032 0.000 0.848 88 V CB 1.694 33.537 31.823 0.034 0.000 0.998 88 V HN 0.822 nan 8.190 nan 0.000 0.424 89 N N 3.655 122.370 118.700 0.025 0.000 2.462 89 N HA 0.283 5.032 4.740 0.014 0.000 0.242 89 N C 0.628 176.141 175.510 0.004 0.000 1.010 89 N CA -0.361 52.701 53.050 0.021 0.000 0.939 89 N CB 0.896 39.392 38.487 0.014 0.000 1.127 89 N HN 0.696 nan 8.380 nan 0.000 0.509 90 N N 2.167 120.868 118.700 0.002 0.000 2.557 90 N HA 0.158 4.906 4.740 0.014 0.000 0.217 90 N C 0.100 175.598 175.510 -0.021 0.000 1.062 90 N CA -0.058 52.988 53.050 -0.006 0.000 0.863 90 N CB 0.250 38.738 38.487 0.002 0.000 1.390 90 N HN 0.529 nan 8.380 nan 0.000 0.445 91 A N -0.302 122.493 122.820 -0.041 0.000 2.653 91 A HA 0.412 4.740 4.320 0.014 0.000 0.227 91 A C 0.712 178.275 177.584 -0.036 0.000 1.066 91 A CA 1.031 53.027 52.037 -0.067 0.000 0.771 91 A CB -0.835 18.114 19.000 -0.085 0.000 0.980 91 A HN 0.670 nan 8.150 nan 0.000 0.507 92 G N -0.375 108.406 108.800 -0.032 0.000 2.358 92 G HA2 0.570 4.539 3.960 0.014 0.000 0.301 92 G HA3 0.570 4.539 3.960 0.014 0.000 0.301 92 G C -0.897 174.031 174.900 0.047 0.000 1.539 92 G CA -0.245 44.870 45.100 0.025 0.000 0.893 92 G HN 1.895 nan 8.290 nan 0.000 0.636 93 I N -2.808 117.822 120.570 0.100 0.000 3.095 93 I HA 0.806 4.984 4.170 0.014 0.000 0.310 93 I C -0.857 175.345 176.117 0.143 0.000 1.196 93 I CA -1.202 60.153 61.300 0.091 0.000 0.985 93 I CB 2.397 40.440 38.000 0.072 0.000 1.250 93 I HN 0.480 nan 8.210 nan 0.000 0.446 94 Q N 1.082 120.926 119.800 0.073 0.000 2.495 94 Q HA 0.558 4.907 4.340 0.014 0.000 0.283 94 Q C -1.635 174.454 176.000 0.148 0.000 1.097 94 Q CA -0.859 54.964 55.803 0.033 0.000 0.836 94 Q CB 2.697 31.336 28.738 -0.164 0.000 1.426 94 Q HN 0.835 nan 8.270 nan 0.000 0.459 95 H N -0.752 118.324 119.070 0.011 0.000 3.098 95 H HA 0.226 4.790 4.556 0.013 0.000 0.293 95 H C -1.723 173.614 175.328 0.016 0.000 1.231 95 H CA -0.061 55.968 56.048 -0.032 0.000 1.592 95 H CB 0.659 30.348 29.762 -0.121 0.000 2.251 95 H HN 0.420 nan 8.280 nan 0.000 0.415 96 T N 3.667 117.935 114.554 -0.476 0.000 2.795 96 T HA 0.891 5.250 4.350 0.014 0.000 0.282 96 T C -0.708 173.741 174.700 -0.419 0.000 0.980 96 T CA 0.238 62.163 62.100 -0.291 0.000 1.012 96 T CB 1.056 69.830 68.868 -0.157 0.000 0.936 96 T HN 0.870 nan 8.240 nan 0.000 0.457 97 A N 4.594 127.334 122.820 -0.133 0.000 2.601 97 A HA 0.601 4.929 4.320 0.014 0.000 0.303 97 A C -3.268 174.393 177.584 0.128 0.000 1.004 97 A CA -1.418 50.579 52.037 -0.067 0.000 0.742 97 A CB 0.284 19.159 19.000 -0.208 0.000 1.250 97 A HN 0.530 nan 8.150 nan 0.000 0.406 98 P HA 0.225 nan 4.420 nan 0.000 0.266 98 P C 1.106 178.498 177.300 0.153 0.000 1.193 98 P CA -0.126 63.031 63.100 0.095 0.000 0.770 98 P CB 0.351 32.084 31.700 0.055 0.000 0.836 99 I N 1.913 122.548 120.570 0.109 0.000 2.145 99 I HA -0.298 3.880 4.170 0.014 0.000 0.244 99 I C 2.155 178.324 176.117 0.086 0.000 1.075 99 I CA 1.738 63.086 61.300 0.080 0.000 1.332 99 I CB -0.703 37.285 38.000 -0.021 0.000 1.033 99 I HN 0.532 nan 8.210 nan 0.000 0.410 100 E N 1.636 121.866 120.200 0.050 0.000 2.463 100 E HA -0.218 4.140 4.350 0.014 0.000 0.201 100 E C 0.815 177.454 176.600 0.065 0.000 1.045 100 E CA 1.193 57.616 56.400 0.037 0.000 0.872 100 E CB -0.320 29.391 29.700 0.018 0.000 0.797 100 E HN 0.677 nan 8.360 nan 0.000 0.538 101 E N -0.257 120.005 120.200 0.104 0.000 2.630 101 E HA 0.160 4.518 4.350 0.014 0.000 0.218 101 E C -0.664 176.019 176.600 0.138 0.000 0.977 101 E CA -0.506 55.950 56.400 0.092 0.000 1.038 101 E CB 0.143 29.877 29.700 0.055 0.000 1.051 101 E HN 0.073 nan 8.360 nan 0.000 0.487 102 F N 3.418 123.410 119.950 0.070 0.000 2.502 102 F HA 0.180 4.715 4.527 0.012 0.000 0.371 102 F C -2.029 173.850 175.800 0.132 0.000 1.083 102 F CA -2.343 55.743 58.000 0.144 0.000 1.174 102 F CB 0.559 39.648 39.000 0.148 0.000 1.096 102 F HN -0.149 nan 8.300 nan 0.000 0.545 103 P HA -0.066 nan 4.420 nan 0.000 0.266 103 P C 0.708 178.172 177.300 0.274 0.000 1.195 103 P CA -0.033 63.135 63.100 0.112 0.000 0.768 103 P CB 0.778 32.449 31.700 -0.047 0.000 0.838 104 V N -0.364 119.672 119.914 0.204 0.000 2.809 104 V HA -0.188 3.940 4.120 0.014 0.000 0.256 104 V C 1.053 177.299 176.094 0.254 0.000 1.080 104 V CA 1.705 64.154 62.300 0.249 0.000 1.102 104 V CB -1.197 30.711 31.823 0.143 0.000 0.705 104 V HN 0.284 nan 8.190 nan 0.000 0.475 105 D N 0.721 121.211 120.400 0.150 0.000 2.117 105 D HA -0.111 4.537 4.640 0.014 0.000 0.197 105 D C 2.190 178.560 176.300 0.118 0.000 0.987 105 D CA 1.380 55.439 54.000 0.098 0.000 0.829 105 D CB -0.187 40.628 40.800 0.024 0.000 0.961 105 D HN 0.349 nan 8.370 nan 0.000 0.460 106 K N 0.172 120.643 120.400 0.120 0.000 2.057 106 K HA -0.105 4.223 4.320 0.014 0.000 0.206 106 K C 2.015 178.893 176.600 0.464 0.000 1.050 106 K CA 0.529 56.902 56.287 0.144 0.000 0.935 106 K CB -0.658 31.712 32.500 -0.216 0.000 0.715 106 K HN 0.401 nan 8.250 nan 0.000 0.439 107 W N 2.966 124.565 121.300 0.499 0.000 2.355 107 W HA -0.187 4.484 4.660 0.018 0.000 0.309 107 W C 1.241 177.838 176.519 0.129 0.000 1.206 107 W CA 1.370 58.876 57.345 0.268 0.000 1.284 107 W CB -0.272 29.251 29.460 0.104 0.000 1.145 107 W HN 0.105 nan 8.180 nan 0.000 0.502 108 N N 1.063 119.904 118.700 0.235 0.000 2.084 108 N HA -0.151 4.597 4.740 0.014 0.000 0.190 108 N C 1.962 177.472 175.510 0.001 0.000 1.030 108 N CA 2.365 55.466 53.050 0.086 0.000 0.849 108 N CB -1.190 37.393 38.487 0.160 0.000 1.012 108 N HN 0.174 nan 8.380 nan 0.000 0.423 109 A N 1.022 123.872 122.820 0.050 0.000 1.978 109 A HA -0.070 4.259 4.320 0.014 0.000 0.220 109 A C 2.299 179.887 177.584 0.008 0.000 1.170 109 A CA 0.953 53.011 52.037 0.034 0.000 0.636 109 A CB -0.568 18.460 19.000 0.048 0.000 0.810 109 A HN 0.234 nan 8.150 nan 0.000 0.448 110 I N -0.497 120.064 120.570 -0.014 0.000 2.333 110 I HA -0.137 4.041 4.170 0.014 0.000 0.246 110 I C 2.095 178.112 176.117 -0.167 0.000 1.106 110 I CA 0.479 61.753 61.300 -0.044 0.000 1.411 110 I CB -0.184 37.826 38.000 0.017 0.000 1.082 110 I HN 0.202 nan 8.210 nan 0.000 0.420 111 I N 1.342 121.715 120.570 -0.328 0.000 2.179 111 I HA -0.267 3.912 4.170 0.014 0.000 0.242 111 I C 2.867 178.890 176.117 -0.156 0.000 1.088 111 I CA 1.752 62.840 61.300 -0.354 0.000 1.357 111 I CB -1.453 36.245 38.000 -0.504 0.000 1.051 111 I HN 0.170 nan 8.210 nan 0.000 0.409 112 A N 0.436 123.203 122.820 -0.087 0.000 1.902 112 A HA -0.201 4.128 4.320 0.014 0.000 0.217 112 A C 2.312 179.908 177.584 0.020 0.000 1.181 112 A CA 1.750 53.786 52.037 -0.002 0.000 0.623 112 A CB -0.708 18.305 19.000 0.021 0.000 0.818 112 A HN 0.412 nan 8.150 nan 0.000 0.443 113 L N -0.541 120.681 121.223 -0.001 0.000 2.145 113 L HA 0.116 4.465 4.340 0.014 0.000 0.201 113 L C 1.610 178.473 176.870 -0.012 0.000 1.075 113 L CA 2.092 56.937 54.840 0.009 0.000 0.773 113 L CB -0.604 41.464 42.059 0.016 0.000 0.936 113 L HN 0.264 nan 8.230 nan 0.000 0.451 114 N N -0.672 118.004 118.700 -0.040 0.000 2.270 114 N HA -0.093 4.656 4.740 0.014 0.000 0.181 114 N C 1.388 176.844 175.510 -0.089 0.000 1.016 114 N CA 1.698 54.705 53.050 -0.072 0.000 0.870 114 N CB -0.034 38.388 38.487 -0.109 0.000 0.979 114 N HN 0.407 nan 8.380 nan 0.000 0.431 115 L N -1.234 119.937 121.223 -0.086 0.000 2.588 115 L HA 0.338 4.687 4.340 0.014 0.000 0.194 115 L C 1.624 178.485 176.870 -0.014 0.000 1.070 115 L CA 1.000 55.794 54.840 -0.076 0.000 0.852 115 L CB -0.668 41.316 42.059 -0.124 0.000 1.199 115 L HN -0.147 nan 8.230 nan 0.000 0.486 116 S N 0.567 116.273 115.700 0.011 0.000 2.419 116 S HA -0.031 4.448 4.470 0.014 0.000 0.233 116 S C 1.945 176.669 174.600 0.207 0.000 1.016 116 S CA 1.066 59.329 58.200 0.104 0.000 0.974 116 S CB -0.468 62.820 63.200 0.147 0.000 0.786 116 S HN 0.617 nan 8.310 nan 0.000 0.492 117 A N 0.734 123.641 122.820 0.145 0.000 2.066 117 A HA 0.080 4.409 4.320 0.014 0.000 0.218 117 A C 2.169 179.816 177.584 0.105 0.000 1.157 117 A CA 0.713 52.839 52.037 0.148 0.000 0.670 117 A CB -0.449 18.594 19.000 0.071 0.000 0.804 117 A HN 0.348 nan 8.150 nan 0.000 0.453 118 V N -0.926 119.031 119.914 0.072 0.000 2.323 118 V HA -0.182 3.946 4.120 0.014 0.000 0.244 118 V C 2.168 178.303 176.094 0.069 0.000 1.041 118 V CA 1.899 64.228 62.300 0.048 0.000 1.025 118 V CB -0.967 30.868 31.823 0.019 0.000 0.656 118 V HN 0.649 nan 8.190 nan 0.000 0.451 119 F N 1.465 121.349 119.950 -0.110 0.000 2.011 119 F HA -0.261 4.275 4.527 0.014 0.000 0.296 119 F C 2.642 178.345 175.800 -0.162 0.000 1.144 119 F CA 2.214 60.099 58.000 -0.192 0.000 1.185 119 F CB -1.125 37.666 39.000 -0.349 0.000 0.961 119 F HN 0.264 nan 8.300 nan 0.000 0.485 120 H N -0.136 118.728 119.070 -0.343 0.000 2.319 120 H HA -0.134 4.430 4.556 0.012 0.000 0.297 120 H C 2.505 177.690 175.328 -0.237 0.000 1.097 120 H CA 1.509 57.296 56.048 -0.435 0.000 1.285 120 H CB -1.366 28.294 29.762 -0.170 0.000 1.368 120 H HN 0.493 nan 8.280 nan 0.000 0.495 121 G N -0.068 108.749 108.800 0.028 0.000 2.442 121 G HA2 -0.268 3.701 3.960 0.014 0.000 0.219 121 G HA3 -0.268 3.701 3.960 0.014 0.000 0.219 121 G C 1.844 176.730 174.900 -0.023 0.000 1.141 121 G CA 1.518 46.642 45.100 0.039 0.000 0.763 121 G HN 0.371 nan 8.290 nan 0.000 0.554 122 T N 1.515 116.035 114.554 -0.058 0.000 2.737 122 T HA 0.082 4.440 4.350 0.014 0.000 0.265 122 T C 2.788 177.426 174.700 -0.103 0.000 1.038 122 T CA 1.311 63.373 62.100 -0.063 0.000 1.144 122 T CB -0.358 68.489 68.868 -0.035 0.000 0.866 122 T HN 0.359 nan 8.240 nan 0.000 0.434 123 A N 0.933 123.631 122.820 -0.204 0.000 2.131 123 A HA 0.212 4.541 4.320 0.014 0.000 0.220 123 A C 2.326 179.827 177.584 -0.138 0.000 1.158 123 A CA 1.635 53.539 52.037 -0.222 0.000 0.665 123 A CB -0.598 18.122 19.000 -0.466 0.000 0.795 123 A HN 0.507 nan 8.150 nan 0.000 0.460 124 A N -1.409 121.345 122.820 -0.109 0.000 2.169 124 A HA 0.572 4.900 4.320 0.014 0.000 0.210 124 A C 2.131 179.673 177.584 -0.069 0.000 1.168 124 A CA 1.100 53.090 52.037 -0.078 0.000 0.813 124 A CB -0.310 18.653 19.000 -0.062 0.000 0.861 124 A HN 0.805 nan 8.150 nan 0.000 0.481 125 A N -0.246 122.535 122.820 -0.065 0.000 1.997 125 A HA 0.272 4.600 4.320 0.014 0.000 0.212 125 A C 1.955 179.511 177.584 -0.048 0.000 1.178 125 A CA 0.584 52.587 52.037 -0.057 0.000 0.698 125 A CB -0.426 18.544 19.000 -0.049 0.000 0.842 125 A HN 0.371 nan 8.150 nan 0.000 0.458 126 L N -0.105 121.088 121.223 -0.050 0.000 1.971 126 L HA -0.178 4.170 4.340 0.014 0.000 0.215 126 L C -0.422 176.427 176.870 -0.034 0.000 1.072 126 L CA 2.037 56.851 54.840 -0.042 0.000 0.758 126 L CB -1.558 40.476 42.059 -0.042 0.000 0.889 126 L HN 0.222 nan 8.230 nan 0.000 0.433 127 P HA -0.220 nan 4.420 nan 0.000 0.214 127 P C 1.803 179.089 177.300 -0.023 0.000 1.163 127 P CA 1.486 64.570 63.100 -0.027 0.000 0.889 127 P CB -0.056 31.625 31.700 -0.031 0.000 0.790 128 I N -1.362 119.190 120.570 -0.030 0.000 2.068 128 I HA -0.279 3.899 4.170 0.014 0.000 0.238 128 I C 2.335 178.448 176.117 -0.006 0.000 1.046 128 I CA 2.157 63.442 61.300 -0.025 0.000 1.306 128 I CB -1.551 36.427 38.000 -0.037 0.000 1.023 128 I HN 0.041 nan 8.210 nan 0.000 0.399 129 M N -0.416 119.183 119.600 -0.002 0.000 2.279 129 M HA -0.221 4.268 4.480 0.014 0.000 0.264 129 M C 2.279 178.589 176.300 0.016 0.000 1.062 129 M CA 1.522 56.834 55.300 0.020 0.000 1.099 129 M CB -0.422 32.178 32.600 -0.001 0.000 1.394 129 M HN 0.289 nan 8.290 nan 0.000 0.426 130 Q N 0.067 119.866 119.800 -0.003 0.000 2.046 130 Q HA -0.149 4.199 4.340 0.014 0.000 0.200 130 Q C 2.231 178.235 176.000 0.006 0.000 0.975 130 Q CA 1.055 56.856 55.803 -0.004 0.000 0.836 130 Q CB -0.057 28.674 28.738 -0.012 0.000 0.896 130 Q HN 0.226 nan 8.270 nan 0.000 0.428 131 K N 0.959 121.361 120.400 0.004 0.000 2.097 131 K HA -0.155 4.173 4.320 0.014 0.000 0.205 131 K C 1.826 178.436 176.600 0.016 0.000 1.050 131 K CA 1.377 57.667 56.287 0.005 0.000 0.938 131 K CB 0.083 32.582 32.500 -0.002 0.000 0.718 131 K HN 0.295 nan 8.250 nan 0.000 0.442 132 Q N -1.202 118.614 119.800 0.027 0.000 2.020 132 Q HA -0.098 4.250 4.340 0.014 0.000 0.202 132 Q C 1.154 177.195 176.000 0.068 0.000 0.982 132 Q CA 1.639 57.469 55.803 0.046 0.000 0.838 132 Q CB -0.011 28.770 28.738 0.072 0.000 0.899 132 Q HN 0.608 nan 8.270 nan 0.000 0.423 133 G N -1.147 107.703 108.800 0.083 0.000 2.184 133 G HA2 -0.188 3.780 3.960 0.014 0.000 0.206 133 G HA3 -0.188 3.780 3.960 0.014 0.000 0.206 133 G C -0.695 174.308 174.900 0.173 0.000 0.995 133 G CA -0.049 45.107 45.100 0.093 0.000 0.651 133 G HN 0.296 nan 8.290 nan 0.000 0.511 134 W N 1.107 122.389 121.300 -0.030 0.000 2.957 134 W HA 0.652 5.315 4.660 0.004 0.000 0.336 134 W C -0.455 176.041 176.519 -0.037 0.000 1.087 134 W CA -0.328 56.997 57.345 -0.034 0.000 1.235 134 W CB 1.557 30.997 29.460 -0.034 0.000 1.399 134 W HN 0.719 nan 8.180 nan 0.000 0.480 135 G N 4.560 113.064 108.800 -0.493 0.000 2.672 135 G HA2 0.760 4.728 3.960 0.014 0.000 0.292 135 G HA3 0.760 4.728 3.960 0.014 0.000 0.292 135 G C -1.648 172.904 174.900 -0.581 0.000 1.375 135 G CA -0.889 43.996 45.100 -0.358 0.000 0.890 135 G HN 0.251 nan 8.290 nan 0.000 0.476 136 R N 0.672 120.999 120.500 -0.288 0.000 2.912 136 R HA 0.228 4.577 4.340 0.014 0.000 0.278 136 R C -1.405 174.827 176.300 -0.114 0.000 1.533 136 R CA -0.390 55.566 56.100 -0.239 0.000 1.061 136 R CB 1.116 31.322 30.300 -0.157 0.000 1.313 136 R HN 0.523 nan 8.270 nan 0.000 0.443 137 I N 4.757 125.260 120.570 -0.113 0.000 2.355 137 I HA 0.395 4.573 4.170 0.014 0.000 0.288 137 I C 0.164 176.246 176.117 -0.059 0.000 0.999 137 I CA -0.766 60.494 61.300 -0.067 0.000 1.163 137 I CB 1.410 39.373 38.000 -0.062 0.000 1.316 137 I HN 0.218 nan 8.210 nan 0.000 0.454 138 I N 5.750 126.298 120.570 -0.036 0.000 2.339 138 I HA 0.313 4.491 4.170 0.014 0.000 0.290 138 I C -0.226 175.879 176.117 -0.020 0.000 0.994 138 I CA -0.473 60.810 61.300 -0.027 0.000 1.191 138 I CB 0.838 38.832 38.000 -0.011 0.000 1.343 138 I HN 0.579 nan 8.210 nan 0.000 0.458 139 N N 6.593 125.276 118.700 -0.028 0.000 2.424 139 N HA 0.394 5.142 4.740 0.014 0.000 0.271 139 N C -0.480 175.008 175.510 -0.036 0.000 0.985 139 N CA -0.729 52.302 53.050 -0.031 0.000 0.921 139 N CB 2.043 40.506 38.487 -0.040 0.000 1.149 139 N HN 0.369 nan 8.380 nan 0.000 0.492 140 I N 2.983 123.536 120.570 -0.029 0.000 2.293 140 I HA 0.108 4.286 4.170 0.014 0.000 0.299 140 I C 1.181 177.264 176.117 -0.058 0.000 1.153 140 I CA 0.223 61.505 61.300 -0.030 0.000 1.302 140 I CB -0.665 37.329 38.000 -0.010 0.000 1.460 140 I HN 0.614 nan 8.210 nan 0.000 0.552 141 A N 5.192 127.963 122.820 -0.082 0.000 3.702 141 A HA 0.586 4.914 4.320 0.014 0.000 0.175 141 A C 0.677 178.182 177.584 -0.132 0.000 1.741 141 A CA 0.364 52.324 52.037 -0.128 0.000 0.912 141 A CB 0.225 19.137 19.000 -0.145 0.000 1.154 141 A HN 0.621 nan 8.150 nan 0.000 0.420 142 S N -5.353 110.252 115.700 -0.158 0.000 2.712 142 S HA 0.402 4.880 4.470 0.014 0.000 0.279 142 S C 0.353 174.780 174.600 -0.289 0.000 1.025 142 S CA 0.570 58.670 58.200 -0.167 0.000 0.861 142 S CB 0.128 63.292 63.200 -0.058 0.000 1.091 142 S HN 1.845 nan 8.310 nan 0.000 0.457 143 A N 1.687 124.199 122.820 -0.512 0.000 1.986 143 A HA -0.080 4.248 4.320 0.014 0.000 0.220 143 A C 1.233 178.449 177.584 -0.614 0.000 1.171 143 A CA 2.179 53.736 52.037 -0.801 0.000 0.640 143 A CB -1.239 16.692 19.000 -1.782 0.000 0.811 143 A HN 0.928 nan 8.150 nan 0.000 0.451 144 H N -1.103 117.754 119.070 -0.355 0.000 2.574 144 H HA 0.205 4.769 4.556 0.012 0.000 0.277 144 H C 1.633 176.942 175.328 -0.031 0.000 1.058 144 H CA 0.220 56.215 56.048 -0.090 0.000 1.171 144 H CB 0.039 29.851 29.762 0.083 0.000 1.304 144 H HN 0.486 nan 8.280 nan 0.000 0.620 145 G N -0.889 107.828 108.800 -0.139 0.000 3.228 145 G HA2 0.144 4.113 3.960 0.014 0.000 0.245 145 G HA3 0.144 4.113 3.960 0.014 0.000 0.245 145 G C 0.787 175.146 174.900 -0.900 0.000 1.051 145 G CA -0.138 44.730 45.100 -0.387 0.000 0.809 145 G HN 0.292 nan 8.290 nan 0.000 0.531 146 L N -0.301 120.638 121.223 -0.473 0.000 2.758 146 L HA 0.324 4.672 4.340 0.014 0.000 0.234 146 L C 0.582 177.476 176.870 0.039 0.000 1.049 146 L CA 0.066 54.723 54.840 -0.305 0.000 0.908 146 L CB 0.648 42.587 42.059 -0.200 0.000 1.362 146 L HN 0.086 nan 8.230 nan 0.000 0.499 147 V N -2.891 117.099 119.914 0.127 0.000 3.141 147 V HA 0.969 5.098 4.120 0.014 0.000 0.312 147 V C -0.602 175.680 176.094 0.312 0.000 1.157 147 V CA -0.555 61.873 62.300 0.212 0.000 1.041 147 V CB 1.737 33.656 31.823 0.160 0.000 1.071 147 V HN 0.006 nan 8.190 nan 0.000 0.441 148 A N 0.814 123.798 122.820 0.273 0.000 2.347 148 A HA 1.019 5.348 4.320 0.014 0.000 0.301 148 A C -0.140 177.661 177.584 0.362 0.000 1.163 148 A CA -0.517 51.700 52.037 0.300 0.000 0.860 148 A CB 1.682 20.754 19.000 0.120 0.000 1.367 148 A HN 1.347 nan 8.150 nan 0.000 0.461 149 S N -1.719 114.159 115.700 0.297 0.000 2.607 149 S HA 0.516 4.994 4.470 0.014 0.000 0.273 149 S C -0.811 173.866 174.600 0.128 0.000 1.148 149 S CA -0.522 57.837 58.200 0.265 0.000 0.833 149 S CB 1.528 64.996 63.200 0.445 0.000 1.130 149 S HN 0.728 nan 8.310 nan 0.000 0.470 150 V N 3.294 123.273 119.914 0.109 0.000 2.740 150 V HA 0.163 4.292 4.120 0.014 0.000 0.303 150 V C 0.373 176.501 176.094 0.057 0.000 1.054 150 V CA 0.088 62.431 62.300 0.073 0.000 1.106 150 V CB -0.006 31.857 31.823 0.066 0.000 0.957 150 V HN 0.994 nan 8.190 nan 0.000 0.486 151 N N 3.309 122.045 118.700 0.062 0.000 2.725 151 N HA -0.175 4.574 4.740 0.014 0.000 0.249 151 N C 0.163 175.738 175.510 0.108 0.000 1.103 151 N CA 0.960 54.061 53.050 0.085 0.000 0.707 151 N CB -0.738 37.779 38.487 0.050 0.000 1.043 151 N HN 0.812 nan 8.380 nan 0.000 0.553 152 K N -0.581 119.864 120.400 0.074 0.000 3.012 152 K HA 0.158 4.486 4.320 0.014 0.000 0.207 152 K C 1.240 177.875 176.600 0.059 0.000 1.130 152 K CA 0.369 56.696 56.287 0.067 0.000 1.021 152 K CB 0.587 33.034 32.500 -0.088 0.000 0.736 152 K HN 0.249 nan 8.250 nan 0.000 0.448 153 S N 0.592 116.310 115.700 0.029 0.000 2.368 153 S HA -0.289 4.189 4.470 0.014 0.000 0.226 153 S C 2.185 176.854 174.600 0.115 0.000 1.044 153 S CA 1.490 59.706 58.200 0.026 0.000 1.062 153 S CB -0.265 62.903 63.200 -0.053 0.000 0.931 153 S HN 0.368 nan 8.310 nan 0.000 0.440 154 A N 0.940 123.742 122.820 -0.029 0.000 1.845 154 A HA -0.021 4.308 4.320 0.014 0.000 0.215 154 A C 2.147 179.625 177.584 -0.177 0.000 1.195 154 A CA 1.588 53.455 52.037 -0.283 0.000 0.616 154 A CB -1.490 17.310 19.000 -0.333 0.000 0.832 154 A HN 0.669 nan 8.150 nan 0.000 0.443 155 Y N 0.352 120.584 120.300 -0.113 0.000 2.207 155 Y HA -0.182 4.374 4.550 0.010 0.000 0.287 155 Y C 2.283 178.130 175.900 -0.088 0.000 1.156 155 Y CA 1.961 60.005 58.100 -0.094 0.000 1.182 155 Y CB -0.069 38.351 38.460 -0.067 0.000 0.979 155 Y HN 0.077 nan 8.280 nan 0.000 0.521 156 V N -0.182 119.744 119.914 0.020 0.000 2.488 156 V HA -0.221 3.907 4.120 0.014 0.000 0.246 156 V C 2.564 178.633 176.094 -0.041 0.000 1.046 156 V CA 1.410 63.713 62.300 0.006 0.000 1.053 156 V CB -1.176 30.655 31.823 0.014 0.000 0.679 156 V HN 0.544 nan 8.190 nan 0.000 0.458 157 A N 0.285 123.059 122.820 -0.076 0.000 1.877 157 A HA -0.138 4.190 4.320 0.014 0.000 0.216 157 A C 2.435 179.950 177.584 -0.114 0.000 1.186 157 A CA 2.143 54.137 52.037 -0.071 0.000 0.620 157 A CB -0.867 18.133 19.000 -0.001 0.000 0.822 157 A HN 0.548 nan 8.150 nan 0.000 0.443 158 A N -0.579 122.104 122.820 -0.228 0.000 1.902 158 A HA -0.148 4.180 4.320 0.014 0.000 0.217 158 A C 2.058 179.523 177.584 -0.199 0.000 1.181 158 A CA 1.876 53.771 52.037 -0.238 0.000 0.623 158 A CB -0.321 18.504 19.000 -0.292 0.000 0.818 158 A HN 0.342 nan 8.150 nan 0.000 0.443 159 K N -0.824 119.433 120.400 -0.240 0.000 2.155 159 K HA -0.070 4.259 4.320 0.014 0.000 0.203 159 K C 1.759 178.294 176.600 -0.109 0.000 1.052 159 K CA 1.435 57.586 56.287 -0.227 0.000 0.948 159 K CB -0.567 31.733 32.500 -0.334 0.000 0.728 159 K HN 0.673 nan 8.250 nan 0.000 0.448 160 H N -0.101 118.884 119.070 -0.142 0.000 2.357 160 H HA -0.009 4.556 4.556 0.015 0.000 0.301 160 H C 2.030 177.303 175.328 -0.091 0.000 1.082 160 H CA 1.683 57.675 56.048 -0.094 0.000 1.342 160 H CB -0.449 29.277 29.762 -0.060 0.000 1.389 160 H HN 0.335 nan 8.280 nan 0.000 0.511 161 G N -0.247 108.561 108.800 0.015 0.000 2.450 161 G HA2 -0.206 3.763 3.960 0.014 0.000 0.220 161 G HA3 -0.206 3.763 3.960 0.014 0.000 0.220 161 G C 1.695 176.557 174.900 -0.064 0.000 1.130 161 G CA 1.191 46.269 45.100 -0.037 0.000 0.760 161 G HN 0.314 nan 8.290 nan 0.000 0.557 162 V N 0.275 120.138 119.914 -0.085 0.000 2.591 162 V HA -0.102 4.026 4.120 0.014 0.000 0.249 162 V C 2.937 178.980 176.094 -0.086 0.000 1.053 162 V CA 1.047 63.296 62.300 -0.085 0.000 1.068 162 V CB 0.062 31.823 31.823 -0.103 0.000 0.689 162 V HN 0.247 nan 8.190 nan 0.000 0.462 163 V N 1.190 121.038 119.914 -0.110 0.000 2.261 163 V HA -0.203 3.925 4.120 0.014 0.000 0.246 163 V C 2.681 178.726 176.094 -0.083 0.000 1.047 163 V CA 2.378 64.608 62.300 -0.117 0.000 1.015 163 V CB -1.490 30.227 31.823 -0.177 0.000 0.642 163 V HN 0.586 nan 8.190 nan 0.000 0.446 164 G N -0.557 108.202 108.800 -0.069 0.000 2.459 164 G HA2 -0.286 3.683 3.960 0.014 0.000 0.217 164 G HA3 -0.286 3.683 3.960 0.014 0.000 0.217 164 G C 1.683 176.553 174.900 -0.049 0.000 1.183 164 G CA 1.153 46.222 45.100 -0.051 0.000 0.776 164 G HN 0.449 nan 8.290 nan 0.000 0.552 165 L N 0.454 121.647 121.223 -0.050 0.000 2.127 165 L HA -0.120 4.228 4.340 0.014 0.000 0.211 165 L C 2.997 179.848 176.870 -0.031 0.000 1.089 165 L CA 1.892 56.710 54.840 -0.037 0.000 0.757 165 L CB -0.410 41.632 42.059 -0.028 0.000 0.899 165 L HN 0.240 nan 8.230 nan 0.000 0.434 166 T N -0.194 114.334 114.554 -0.044 0.000 2.708 166 T HA -0.215 4.144 4.350 0.014 0.000 0.266 166 T C 1.803 176.476 174.700 -0.046 0.000 1.037 166 T CA 1.700 63.772 62.100 -0.046 0.000 1.146 166 T CB -0.042 68.791 68.868 -0.058 0.000 0.865 166 T HN 0.367 nan 8.240 nan 0.000 0.435 167 K N 0.574 120.946 120.400 -0.046 0.000 2.002 167 K HA -0.062 4.267 4.320 0.014 0.000 0.209 167 K C 2.343 178.921 176.600 -0.036 0.000 1.048 167 K CA 1.173 57.434 56.287 -0.042 0.000 0.930 167 K CB -0.608 31.867 32.500 -0.041 0.000 0.714 167 K HN 0.137 nan 8.250 nan 0.000 0.438 168 V N 1.579 121.473 119.914 -0.033 0.000 2.324 168 V HA -0.288 3.841 4.120 0.014 0.000 0.250 168 V C 2.218 178.298 176.094 -0.022 0.000 1.060 168 V CA 2.287 64.572 62.300 -0.026 0.000 1.042 168 V CB -0.924 30.884 31.823 -0.025 0.000 0.650 168 V HN 0.420 nan 8.190 nan 0.000 0.450 169 T N 0.444 114.985 114.554 -0.022 0.000 2.708 169 T HA -0.177 4.182 4.350 0.014 0.000 0.266 169 T C 2.105 176.781 174.700 -0.039 0.000 1.037 169 T CA 1.768 63.854 62.100 -0.023 0.000 1.146 169 T CB -0.506 68.347 68.868 -0.025 0.000 0.865 169 T HN 0.595 nan 8.240 nan 0.000 0.435 170 A N 1.154 123.946 122.820 -0.047 0.000 1.883 170 A HA -0.009 4.319 4.320 0.014 0.000 0.217 170 A C 2.341 179.896 177.584 -0.049 0.000 1.186 170 A CA 1.300 53.303 52.037 -0.058 0.000 0.624 170 A CB -0.933 18.032 19.000 -0.059 0.000 0.822 170 A HN 0.467 nan 8.150 nan 0.000 0.444 171 L N -0.869 120.331 121.223 -0.039 0.000 2.083 171 L HA -0.188 4.160 4.340 0.014 0.000 0.209 171 L C 2.508 179.360 176.870 -0.029 0.000 1.083 171 L CA 1.549 56.370 54.840 -0.032 0.000 0.752 171 L CB -0.464 41.579 42.059 -0.027 0.000 0.899 171 L HN 0.471 nan 8.230 nan 0.000 0.433 172 E N -0.087 120.097 120.200 -0.026 0.000 2.338 172 E HA -0.139 4.219 4.350 0.014 0.000 0.197 172 E C 0.425 177.009 176.600 -0.026 0.000 1.007 172 E CA 0.705 57.093 56.400 -0.021 0.000 0.849 172 E CB 0.073 29.765 29.700 -0.013 0.000 0.774 172 E HN 0.530 nan 8.360 nan 0.000 0.506 173 N N -0.315 118.362 118.700 -0.038 0.000 2.365 173 N HA 0.177 4.925 4.740 0.014 0.000 0.257 173 N C -0.939 174.539 175.510 -0.053 0.000 1.287 173 N CA -0.162 52.861 53.050 -0.045 0.000 0.882 173 N CB 1.418 39.871 38.487 -0.057 0.000 1.250 173 N HN -0.008 nan 8.380 nan 0.000 0.507 174 A N 0.243 123.037 122.820 -0.045 0.000 2.565 174 A HA 0.411 4.739 4.320 0.014 0.000 0.237 174 A C 1.693 179.252 177.584 -0.041 0.000 1.053 174 A CA 0.897 52.907 52.037 -0.045 0.000 0.755 174 A CB -0.517 18.462 19.000 -0.035 0.000 0.980 174 A HN 0.547 nan 8.150 nan 0.000 0.506 175 G N 1.968 110.740 108.800 -0.046 0.000 2.205 175 G HA2 -0.361 3.607 3.960 0.014 0.000 0.269 175 G HA3 -0.361 3.607 3.960 0.014 0.000 0.269 175 G C 0.941 175.821 174.900 -0.033 0.000 0.977 175 G CA 1.160 46.238 45.100 -0.036 0.000 0.652 175 G HN 0.859 nan 8.290 nan 0.000 0.539 176 K N 0.002 120.377 120.400 -0.041 0.000 2.432 176 K HA 0.331 4.659 4.320 0.014 0.000 0.196 176 K C 2.021 178.601 176.600 -0.034 0.000 1.038 176 K CA 0.762 57.030 56.287 -0.031 0.000 0.986 176 K CB -0.052 32.428 32.500 -0.034 0.000 0.782 176 K HN 1.274 nan 8.250 nan 0.000 0.485 177 G N 1.202 109.960 108.800 -0.070 0.000 2.179 177 G HA2 -0.210 3.758 3.960 0.014 0.000 0.220 177 G HA3 -0.210 3.758 3.960 0.014 0.000 0.220 177 G C 0.090 174.827 174.900 -0.272 0.000 0.990 177 G CA -0.418 44.624 45.100 -0.098 0.000 0.646 177 G HN 0.169 nan 8.290 nan 0.000 0.517 178 I N 2.107 122.541 120.570 -0.228 0.000 2.412 178 I HA 0.626 4.804 4.170 0.014 0.000 0.296 178 I C 0.603 176.570 176.117 -0.251 0.000 0.987 178 I CA -0.212 60.917 61.300 -0.286 0.000 1.180 178 I CB 2.019 39.916 38.000 -0.171 0.000 1.340 178 I HN 0.261 nan 8.210 nan 0.000 0.455 179 T N 1.796 116.177 114.554 -0.288 0.000 2.906 179 T HA 0.558 4.916 4.350 0.014 0.000 0.295 179 T C -1.073 173.524 174.700 -0.173 0.000 1.061 179 T CA -0.776 61.197 62.100 -0.212 0.000 1.000 179 T CB 1.817 70.545 68.868 -0.234 0.000 1.103 179 T HN 0.692 nan 8.240 nan 0.000 0.486 180 C N 3.369 122.595 119.300 -0.123 0.000 2.432 180 C HA 0.734 5.203 4.460 0.014 0.000 0.334 180 C C -1.171 173.772 174.990 -0.078 0.000 1.155 180 C CA -0.439 58.522 59.018 -0.095 0.000 1.335 180 C CB -0.383 27.312 27.740 -0.075 0.000 1.964 180 C HN 0.948 nan 8.230 nan 0.000 0.444 181 N N 2.986 121.644 118.700 -0.070 0.000 2.262 181 N HA 0.732 5.481 4.740 0.014 0.000 0.295 181 N C -1.043 174.440 175.510 -0.045 0.000 1.161 181 N CA -0.362 52.656 53.050 -0.053 0.000 0.767 181 N CB 2.266 40.727 38.487 -0.044 0.000 1.499 181 N HN 0.815 nan 8.380 nan 0.000 0.476 182 A N 1.617 124.409 122.820 -0.046 0.000 2.287 182 A HA 0.601 4.929 4.320 0.014 0.000 0.317 182 A C -0.134 177.422 177.584 -0.046 0.000 1.220 182 A CA -0.615 51.391 52.037 -0.053 0.000 0.835 182 A CB 0.233 19.188 19.000 -0.075 0.000 1.180 182 A HN 0.617 nan 8.150 nan 0.000 0.500 183 I N 1.712 122.261 120.570 -0.035 0.000 2.342 183 I HA 0.204 4.382 4.170 0.014 0.000 0.291 183 I C -0.501 175.583 176.117 -0.055 0.000 1.010 183 I CA -0.238 61.046 61.300 -0.026 0.000 1.308 183 I CB 1.183 39.183 38.000 -0.001 0.000 1.400 183 I HN 0.531 nan 8.210 nan 0.000 0.488 184 C N 7.883 127.138 119.300 -0.074 0.000 2.250 184 C HA 0.394 4.863 4.460 0.014 0.000 0.319 184 C C -2.191 172.726 174.990 -0.122 0.000 1.124 184 C CA -1.571 57.374 59.018 -0.122 0.000 1.527 184 C CB -0.190 27.451 27.740 -0.164 0.000 2.001 184 C HN 0.467 nan 8.230 nan 0.000 0.435 185 P HA 0.405 nan 4.420 nan 0.000 0.276 185 P C 0.349 177.575 177.300 -0.123 0.000 1.244 185 P CA 0.398 63.468 63.100 -0.049 0.000 0.801 185 P CB 0.857 32.565 31.700 0.013 0.000 1.006 186 G N -0.328 108.489 108.800 0.029 0.000 2.736 186 G HA2 0.351 4.320 3.960 0.014 0.000 0.229 186 G HA3 0.351 4.320 3.960 0.014 0.000 0.229 186 G C -1.230 173.894 174.900 0.373 0.000 1.380 186 G CA -0.776 44.439 45.100 0.191 0.000 1.040 186 G HN 0.350 nan 8.290 nan 0.000 0.568 187 W N -0.402 121.162 121.300 0.439 0.000 2.223 187 W HA 0.421 5.087 4.660 0.011 0.000 0.334 187 W C -0.074 176.661 176.519 0.360 0.000 1.334 187 W CA -0.147 57.408 57.345 0.349 0.000 1.246 187 W CB 0.396 30.003 29.460 0.244 0.000 1.184 187 W HN 0.047 nan 8.180 nan 0.000 0.563 188 V N 4.496 124.756 119.914 0.576 0.000 2.495 188 V HA 0.293 4.422 4.120 0.014 0.000 0.298 188 V C 0.426 176.743 176.094 0.372 0.000 1.031 188 V CA -1.647 60.912 62.300 0.432 0.000 0.871 188 V CB 1.542 33.506 31.823 0.236 0.000 0.988 188 V HN 0.435 nan 8.190 nan 0.000 0.432 189 R N 2.551 123.117 120.500 0.110 0.000 3.152 189 R HA 0.089 4.437 4.340 0.014 0.000 0.209 189 R C 0.347 176.566 176.300 -0.136 0.000 1.649 189 R CA 0.157 56.014 56.100 -0.405 0.000 1.185 189 R CB -0.264 29.441 30.300 -0.992 0.000 1.258 189 R HN 0.825 nan 8.270 nan 0.000 0.656 190 T N 2.413 116.971 114.554 0.007 0.000 2.909 190 T HA 0.251 4.609 4.350 0.014 0.000 0.289 190 T C -1.299 173.403 174.700 0.002 0.000 1.005 190 T CA -2.276 59.837 62.100 0.022 0.000 1.084 190 T CB 1.294 70.203 68.868 0.068 0.000 0.975 190 T HN 0.345 nan 8.240 nan 0.000 0.509 191 P HA -0.125 nan 4.420 nan 0.000 0.219 191 P C 1.587 178.898 177.300 0.019 0.000 1.144 191 P CA 1.218 64.317 63.100 -0.002 0.000 0.806 191 P CB 0.045 31.747 31.700 0.003 0.000 0.771 192 L N -0.922 120.324 121.223 0.038 0.000 2.005 192 L HA -0.092 4.257 4.340 0.014 0.000 0.207 192 L C 2.768 179.689 176.870 0.085 0.000 1.072 192 L CA 1.143 56.016 54.840 0.055 0.000 0.744 192 L CB -1.447 40.647 42.059 0.057 0.000 0.895 192 L HN -0.179 nan 8.230 nan 0.000 0.433 193 V N -0.158 119.829 119.914 0.122 0.000 2.568 193 V HA -0.224 3.904 4.120 0.014 0.000 0.253 193 V C 2.601 178.758 176.094 0.105 0.000 1.072 193 V CA 1.465 63.884 62.300 0.199 0.000 1.084 193 V CB -0.502 31.506 31.823 0.308 0.000 0.676 193 V HN 0.416 nan 8.190 nan 0.000 0.469 194 E N 0.255 120.470 120.200 0.026 0.000 2.153 194 E HA -0.189 4.170 4.350 0.014 0.000 0.194 194 E C 2.227 178.836 176.600 0.016 0.000 0.988 194 E CA 0.926 57.318 56.400 -0.013 0.000 0.811 194 E CB -0.125 29.551 29.700 -0.040 0.000 0.746 194 E HN 0.598 nan 8.360 nan 0.000 0.466 195 K N 0.256 120.676 120.400 0.034 0.000 2.362 195 K HA -0.108 4.221 4.320 0.014 0.000 0.200 195 K C 2.022 178.649 176.600 0.046 0.000 1.046 195 K CA 0.719 57.027 56.287 0.035 0.000 0.952 195 K CB 0.038 32.560 32.500 0.038 0.000 0.753 195 K HN 0.199 nan 8.250 nan 0.000 0.466 196 Q N 0.034 119.875 119.800 0.069 0.000 2.339 196 Q HA 0.064 4.413 4.340 0.014 0.000 0.205 196 Q C 1.948 177.975 176.000 0.046 0.000 0.925 196 Q CA 0.295 56.144 55.803 0.077 0.000 0.898 196 Q CB 0.287 29.109 28.738 0.140 0.000 1.013 196 Q HN 0.192 nan 8.270 nan 0.000 0.504 197 I N 1.217 121.812 120.570 0.042 0.000 2.202 197 I HA -0.216 3.963 4.170 0.014 0.000 0.242 197 I C 1.843 177.968 176.117 0.012 0.000 1.091 197 I CA 1.596 62.911 61.300 0.025 0.000 1.368 197 I CB -0.783 37.229 38.000 0.020 0.000 1.058 197 I HN 0.268 nan 8.210 nan 0.000 0.410 198 E N 0.954 121.162 120.200 0.012 0.000 2.106 198 E HA -0.136 4.223 4.350 0.014 0.000 0.192 198 E C 2.359 178.964 176.600 0.009 0.000 0.984 198 E CA 1.317 57.722 56.400 0.008 0.000 0.806 198 E CB -0.112 29.593 29.700 0.007 0.000 0.750 198 E HN 0.476 nan 8.360 nan 0.000 0.458 199 A N 0.985 123.814 122.820 0.015 0.000 1.898 199 A HA -0.164 4.165 4.320 0.014 0.000 0.216 199 A C 2.181 179.770 177.584 0.009 0.000 1.181 199 A CA 1.035 53.081 52.037 0.014 0.000 0.620 199 A CB -0.414 18.599 19.000 0.022 0.000 0.819 199 A HN 0.257 nan 8.150 nan 0.000 0.442 200 I N -0.509 120.066 120.570 0.007 0.000 2.493 200 I HA -0.122 4.057 4.170 0.014 0.000 0.254 200 I C 2.514 178.627 176.117 -0.006 0.000 1.160 200 I CA 1.723 63.022 61.300 -0.003 0.000 1.445 200 I CB -0.255 37.737 38.000 -0.014 0.000 1.086 200 I HN 0.289 nan 8.210 nan 0.000 0.433 201 S N 0.224 115.922 115.700 -0.003 0.000 2.355 201 S HA -0.251 4.227 4.470 0.014 0.000 0.222 201 S C 2.071 176.669 174.600 -0.003 0.000 1.031 201 S CA 1.558 59.756 58.200 -0.004 0.000 0.993 201 S CB -0.431 62.768 63.200 -0.002 0.000 0.859 201 S HN 0.753 nan 8.310 nan 0.000 0.453 202 Q N -0.114 119.686 119.800 -0.000 0.000 2.172 202 Q HA -0.073 4.276 4.340 0.014 0.000 0.200 202 Q C 2.103 178.103 176.000 -0.000 0.000 0.964 202 Q CA 1.209 57.013 55.803 0.000 0.000 0.855 202 Q CB -0.473 28.267 28.738 0.002 0.000 0.918 202 Q HN 0.591 nan 8.270 nan 0.000 0.444 203 Q N 0.951 120.751 119.800 0.000 0.000 2.079 203 Q HA -0.070 4.279 4.340 0.014 0.000 0.200 203 Q C 1.478 177.476 176.000 -0.003 0.000 0.974 203 Q CA 1.631 57.434 55.803 -0.000 0.000 0.840 203 Q CB 0.185 28.924 28.738 0.001 0.000 0.898 203 Q HN 0.391 nan 8.270 nan 0.000 0.430 204 K N -1.266 119.131 120.400 -0.006 0.000 2.354 204 K HA 0.184 4.512 4.320 0.014 0.000 0.194 204 K C 0.541 177.137 176.600 -0.008 0.000 1.038 204 K CA 0.489 56.771 56.287 -0.008 0.000 1.052 204 K CB 1.053 33.545 32.500 -0.012 0.000 0.861 204 K HN 0.253 nan 8.250 nan 0.000 0.535 205 G N 2.919 111.716 108.800 -0.006 0.000 2.212 205 G HA2 -0.226 3.743 3.960 0.014 0.000 0.255 205 G HA3 -0.226 3.743 3.960 0.014 0.000 0.255 205 G C -0.004 174.892 174.900 -0.007 0.000 1.062 205 G CA 0.306 45.402 45.100 -0.006 0.000 0.815 205 G HN 0.410 nan 8.290 nan 0.000 0.497 206 I N -2.281 118.284 120.570 -0.008 0.000 2.693 206 I HA 0.748 4.926 4.170 0.014 0.000 0.303 206 I C 0.218 176.330 176.117 -0.008 0.000 1.025 206 I CA -1.420 59.874 61.300 -0.010 0.000 1.086 206 I CB 1.561 39.553 38.000 -0.014 0.000 1.268 206 I HN 0.139 nan 8.210 nan 0.000 0.440 207 D N 2.982 123.377 120.400 -0.007 0.000 2.382 207 D HA 0.046 4.694 4.640 0.014 0.000 0.240 207 D C 1.001 177.299 176.300 -0.004 0.000 1.146 207 D CA -0.484 53.514 54.000 -0.005 0.000 0.897 207 D CB 1.203 42.001 40.800 -0.004 0.000 1.197 207 D HN 0.610 nan 8.370 nan 0.000 0.432 208 I N 0.583 121.152 120.570 -0.002 0.000 2.113 208 I HA -0.330 3.849 4.170 0.014 0.000 0.242 208 I C 1.932 178.053 176.117 0.007 0.000 1.057 208 I CA 1.854 63.154 61.300 0.000 0.000 1.314 208 I CB -0.337 37.662 38.000 -0.002 0.000 1.022 208 I HN 0.470 nan 8.210 nan 0.000 0.408 209 E N 0.154 120.359 120.200 0.008 0.000 2.204 209 E HA -0.073 4.286 4.350 0.014 0.000 0.194 209 E C 2.215 178.821 176.600 0.010 0.000 0.989 209 E CA 1.105 57.516 56.400 0.019 0.000 0.824 209 E CB -0.419 29.291 29.700 0.017 0.000 0.756 209 E HN 0.625 nan 8.360 nan 0.000 0.477 210 A N 0.998 123.816 122.820 -0.003 0.000 1.968 210 A HA 0.022 4.350 4.320 0.014 0.000 0.217 210 A C 2.304 179.873 177.584 -0.025 0.000 1.169 210 A CA 1.517 53.544 52.037 -0.016 0.000 0.638 210 A CB -0.249 18.741 19.000 -0.016 0.000 0.812 210 A HN 0.230 nan 8.150 nan 0.000 0.446 211 A N -0.388 122.423 122.820 -0.016 0.000 2.067 211 A HA 0.349 4.677 4.320 0.014 0.000 0.217 211 A C 2.343 179.914 177.584 -0.023 0.000 1.156 211 A CA 1.440 53.463 52.037 -0.023 0.000 0.683 211 A CB -0.648 18.346 19.000 -0.011 0.000 0.808 211 A HN 0.853 nan 8.150 nan 0.000 0.455 212 A N 0.370 123.201 122.820 0.017 0.000 1.898 212 A HA -0.127 4.201 4.320 0.014 0.000 0.216 212 A C 2.231 179.779 177.584 -0.060 0.000 1.181 212 A CA 1.419 53.513 52.037 0.095 0.000 0.620 212 A CB -0.395 18.737 19.000 0.221 0.000 0.819 212 A HN 0.533 nan 8.150 nan 0.000 0.442 213 R N -0.785 119.667 120.500 -0.080 0.000 2.092 213 R HA -0.109 4.240 4.340 0.014 0.000 0.231 213 R C 2.158 178.347 176.300 -0.185 0.000 1.119 213 R CA 1.371 57.381 56.100 -0.151 0.000 0.970 213 R CB -0.231 30.012 30.300 -0.095 0.000 0.864 213 R HN 0.562 nan 8.270 nan 0.000 0.440 214 E N 1.109 121.228 120.200 -0.136 0.000 2.265 214 E HA -0.157 4.201 4.350 0.014 0.000 0.196 214 E C 1.629 178.113 176.600 -0.192 0.000 0.996 214 E CA 0.744 57.064 56.400 -0.134 0.000 0.832 214 E CB -0.032 29.617 29.700 -0.086 0.000 0.756 214 E HN 0.196 nan 8.360 nan 0.000 0.491 215 L N -0.524 120.545 121.223 -0.257 0.000 2.095 215 L HA 0.082 4.431 4.340 0.014 0.000 0.204 215 L C 2.015 178.482 176.870 -0.673 0.000 1.080 215 L CA 1.158 55.760 54.840 -0.397 0.000 0.759 215 L CB -0.116 41.710 42.059 -0.389 0.000 0.914 215 L HN 0.197 nan 8.230 nan 0.000 0.439 216 L N -0.726 120.065 121.223 -0.719 0.000 2.217 216 L HA -0.049 4.299 4.340 0.014 0.000 0.211 216 L C 2.675 179.249 176.870 -0.493 0.000 1.107 216 L CA 0.724 55.067 54.840 -0.828 0.000 0.783 216 L CB -0.870 40.701 42.059 -0.813 0.000 0.919 216 L HN 0.334 nan 8.230 nan 0.000 0.442 217 A N 0.599 123.212 122.820 -0.344 0.000 1.927 217 A HA -0.327 4.001 4.320 0.014 0.000 0.220 217 A C 2.263 179.720 177.584 -0.211 0.000 1.185 217 A CA 2.311 54.210 52.037 -0.231 0.000 0.639 217 A CB -0.631 18.268 19.000 -0.169 0.000 0.820 217 A HN 0.556 nan 8.150 nan 0.000 0.451 218 E N -1.120 118.953 120.200 -0.211 0.000 2.160 218 E HA -0.228 4.130 4.350 0.014 0.000 0.195 218 E C 1.323 177.783 176.600 -0.233 0.000 0.991 218 E CA 1.538 57.843 56.400 -0.159 0.000 0.810 218 E CB 0.068 29.719 29.700 -0.083 0.000 0.742 218 E HN 0.493 nan 8.360 nan 0.000 0.466 219 K N -0.706 119.475 120.400 -0.365 0.000 2.550 219 K HA 0.110 4.438 4.320 0.014 0.000 0.205 219 K C 0.229 176.460 176.600 -0.616 0.000 1.429 219 K CA 0.033 55.880 56.287 -0.733 0.000 0.997 219 K CB 0.611 32.255 32.500 -1.426 0.000 1.328 219 K HN -0.007 nan 8.250 nan 0.000 0.546 220 Q N 2.283 121.865 119.800 -0.364 0.000 2.563 220 Q HA 0.195 4.544 4.340 0.014 0.000 0.232 220 Q C -2.160 173.756 176.000 -0.141 0.000 1.106 220 Q CA -2.052 53.658 55.803 -0.156 0.000 0.913 220 Q CB 1.381 30.069 28.738 -0.084 0.000 1.175 220 Q HN -0.165 nan 8.270 nan 0.000 0.540 221 P HA -0.276 nan 4.420 nan 0.000 0.219 221 P C 0.840 178.102 177.300 -0.064 0.000 1.149 221 P CA 1.607 64.666 63.100 -0.068 0.000 0.835 221 P CB 0.210 31.893 31.700 -0.028 0.000 0.778 222 S N -1.277 114.391 115.700 -0.053 0.000 2.603 222 S HA 0.013 4.492 4.470 0.014 0.000 0.220 222 S C 1.082 175.633 174.600 -0.082 0.000 0.967 222 S CA 0.015 58.186 58.200 -0.048 0.000 0.920 222 S CB -1.214 61.975 63.200 -0.019 0.000 0.773 222 S HN 0.111 nan 8.310 nan 0.000 0.529 223 L N -0.337 120.802 121.223 -0.140 0.000 3.970 223 L HA -0.255 4.093 4.340 0.014 0.000 0.425 223 L C -0.365 176.391 176.870 -0.190 0.000 1.162 223 L CA 0.651 55.374 54.840 -0.196 0.000 0.968 223 L CB -2.453 39.523 42.059 -0.138 0.000 1.896 223 L HN 0.568 nan 8.230 nan 0.000 1.006 224 Q N -0.802 118.895 119.800 -0.172 0.000 2.375 224 Q HA 0.625 4.974 4.340 0.014 0.000 0.271 224 Q C -0.631 175.310 176.000 -0.097 0.000 1.074 224 Q CA -0.818 54.939 55.803 -0.077 0.000 0.808 224 Q CB 2.023 30.765 28.738 0.008 0.000 1.327 224 Q HN 0.024 nan 8.270 nan 0.000 0.441 225 F N 0.605 120.573 119.950 0.030 0.000 2.418 225 F HA 0.202 4.736 4.527 0.012 0.000 0.341 225 F C 0.428 176.283 175.800 0.092 0.000 1.120 225 F CA -0.568 57.479 58.000 0.079 0.000 1.232 225 F CB 0.696 39.739 39.000 0.072 0.000 1.175 225 F HN 0.185 nan 8.300 nan 0.000 0.569 226 V N 1.477 121.580 119.914 0.315 0.000 2.686 226 V HA 0.275 4.404 4.120 0.014 0.000 0.295 226 V C 0.304 176.521 176.094 0.204 0.000 1.055 226 V CA -0.584 61.843 62.300 0.212 0.000 1.050 226 V CB 1.202 33.139 31.823 0.190 0.000 0.984 226 V HN 0.875 nan 8.190 nan 0.000 0.482 227 T N 1.827 116.464 114.554 0.138 0.000 2.895 227 T HA 0.430 4.789 4.350 0.014 0.000 0.283 227 T C -1.978 172.773 174.700 0.085 0.000 1.014 227 T CA -2.137 60.027 62.100 0.107 0.000 1.037 227 T CB 1.983 70.900 68.868 0.082 0.000 1.006 227 T HN 0.380 nan 8.240 nan 0.000 0.468 228 P HA -0.102 nan 4.420 nan 0.000 0.217 228 P C 1.334 178.665 177.300 0.051 0.000 1.148 228 P CA 0.957 64.093 63.100 0.060 0.000 0.828 228 P CB 0.189 31.920 31.700 0.052 0.000 0.783 229 E N -0.129 120.101 120.200 0.049 0.000 2.047 229 E HA -0.226 4.132 4.350 0.014 0.000 0.191 229 E C 1.941 178.566 176.600 0.041 0.000 0.987 229 E CA 1.006 57.432 56.400 0.042 0.000 0.799 229 E CB -0.300 29.426 29.700 0.043 0.000 0.752 229 E HN 0.253 nan 8.360 nan 0.000 0.449 230 Q N 0.379 120.207 119.800 0.046 0.000 2.112 230 Q HA -0.195 4.153 4.340 0.014 0.000 0.206 230 Q C 2.477 178.502 176.000 0.041 0.000 0.987 230 Q CA 1.688 57.515 55.803 0.041 0.000 0.858 230 Q CB -0.177 28.590 28.738 0.048 0.000 0.905 230 Q HN 0.381 nan 8.270 nan 0.000 0.420 231 L N -0.185 121.067 121.223 0.048 0.000 2.046 231 L HA -0.132 4.216 4.340 0.014 0.000 0.208 231 L C 2.468 179.365 176.870 0.045 0.000 1.077 231 L CA 1.126 55.994 54.840 0.046 0.000 0.747 231 L CB -0.941 41.147 42.059 0.048 0.000 0.896 231 L HN 0.355 nan 8.230 nan 0.000 0.432 232 G N -0.104 108.720 108.800 0.039 0.000 2.440 232 G HA2 -0.230 3.739 3.960 0.014 0.000 0.218 232 G HA3 -0.230 3.739 3.960 0.014 0.000 0.218 232 G C 1.590 176.514 174.900 0.040 0.000 1.154 232 G CA 0.828 45.946 45.100 0.031 0.000 0.767 232 G HN 0.489 nan 8.290 nan 0.000 0.552 233 G N 1.153 109.979 108.800 0.044 0.000 2.446 233 G HA2 0.002 3.971 3.960 0.014 0.000 0.217 233 G HA3 0.002 3.971 3.960 0.014 0.000 0.217 233 G C 2.085 177.047 174.900 0.103 0.000 1.168 233 G CA 1.615 46.750 45.100 0.059 0.000 0.771 233 G HN 0.690 nan 8.290 nan 0.000 0.551 234 A N 1.131 124.006 122.820 0.092 0.000 1.940 234 A HA 0.195 4.524 4.320 0.014 0.000 0.219 234 A C 2.816 180.509 177.584 0.182 0.000 1.176 234 A CA 2.389 54.512 52.037 0.144 0.000 0.631 234 A CB -0.768 18.282 19.000 0.084 0.000 0.814 234 A HN 0.831 nan 8.150 nan 0.000 0.446 235 A N -0.672 122.210 122.820 0.105 0.000 1.877 235 A HA -0.008 4.320 4.320 0.014 0.000 0.216 235 A C 2.232 179.859 177.584 0.071 0.000 1.186 235 A CA 1.774 53.855 52.037 0.072 0.000 0.620 235 A CB -0.978 18.049 19.000 0.045 0.000 0.822 235 A HN 0.403 nan 8.150 nan 0.000 0.443 236 V N -0.930 119.033 119.914 0.081 0.000 2.407 236 V HA -0.240 3.888 4.120 0.014 0.000 0.248 236 V C 2.267 178.418 176.094 0.095 0.000 1.055 236 V CA 2.120 64.463 62.300 0.072 0.000 1.049 236 V CB -0.960 30.901 31.823 0.064 0.000 0.662 236 V HN 0.646 nan 8.190 nan 0.000 0.455 237 F N 0.819 120.778 119.950 0.016 0.000 2.069 237 F HA -0.210 4.320 4.527 0.005 0.000 0.298 237 F C 2.008 177.820 175.800 0.019 0.000 1.113 237 F CA 1.818 59.828 58.000 0.018 0.000 1.214 237 F CB -0.481 38.525 39.000 0.010 0.000 0.978 237 F HN 0.045 nan 8.300 nan 0.000 0.474 238 L N -0.313 120.777 121.223 -0.222 0.000 2.353 238 L HA -0.180 4.168 4.340 0.014 0.000 0.220 238 L C 2.110 178.841 176.870 -0.231 0.000 1.133 238 L CA 1.107 55.758 54.840 -0.315 0.000 0.798 238 L CB -0.745 41.260 42.059 -0.090 0.000 0.922 238 L HN 0.165 nan 8.230 nan 0.000 0.445 239 S N -1.066 114.566 115.700 -0.114 0.000 2.503 239 S HA 0.009 4.488 4.470 0.014 0.000 0.217 239 S C 1.156 175.803 174.600 0.078 0.000 0.999 239 S CA 0.222 58.426 58.200 0.007 0.000 0.914 239 S CB 0.096 63.336 63.200 0.065 0.000 0.782 239 S HN 0.567 nan 8.310 nan 0.000 0.520 240 S N 1.533 117.208 115.700 -0.041 0.000 2.626 240 S HA 0.573 5.052 4.470 0.014 0.000 0.257 240 S C 1.307 175.926 174.600 0.031 0.000 1.288 240 S CA -0.151 58.054 58.200 0.007 0.000 0.980 240 S CB 0.775 63.947 63.200 -0.048 0.000 0.975 240 S HN 0.222 nan 8.310 nan 0.000 0.577 241 A N 0.452 123.317 122.820 0.075 0.000 1.975 241 A HA 0.413 4.742 4.320 0.014 0.000 0.215 241 A C 2.338 179.919 177.584 -0.005 0.000 1.170 241 A CA 1.008 53.102 52.037 0.094 0.000 0.656 241 A CB -1.597 17.473 19.000 0.116 0.000 0.821 241 A HN 1.351 nan 8.150 nan 0.000 0.449 242 A N 0.028 122.832 122.820 -0.028 0.000 2.042 242 A HA 0.075 4.403 4.320 0.014 0.000 0.222 242 A C 1.993 179.524 177.584 -0.087 0.000 1.167 242 A CA 1.892 53.919 52.037 -0.017 0.000 0.649 242 A CB -0.662 18.376 19.000 0.063 0.000 0.809 242 A HN 1.158 nan 8.150 nan 0.000 0.457 243 A N -1.004 121.670 122.820 -0.244 0.000 2.462 243 A HA 0.331 4.660 4.320 0.014 0.000 0.261 243 A C 1.006 178.473 177.584 -0.195 0.000 1.323 243 A CA 0.570 52.433 52.037 -0.290 0.000 0.913 243 A CB -0.404 18.237 19.000 -0.599 0.000 1.028 243 A HN 0.351 nan 8.150 nan 0.000 0.511 244 D N -0.149 120.177 120.400 -0.124 0.000 2.182 244 D HA -0.118 4.531 4.640 0.014 0.000 0.201 244 D C 1.425 177.660 176.300 -0.109 0.000 0.986 244 D CA 1.271 55.203 54.000 -0.113 0.000 0.847 244 D CB 0.227 41.008 40.800 -0.031 0.000 0.942 244 D HN 0.305 nan 8.370 nan 0.000 0.467 245 Q N -0.719 119.036 119.800 -0.076 0.000 2.188 245 Q HA 0.195 4.543 4.340 0.014 0.000 0.212 245 Q C -0.124 175.844 176.000 -0.055 0.000 0.846 245 Q CA -0.137 55.631 55.803 -0.059 0.000 0.989 245 Q CB 0.501 29.220 28.738 -0.031 0.000 1.114 245 Q HN 0.352 nan 8.270 nan 0.000 0.488 246 M N 0.709 120.265 119.600 -0.073 0.000 2.055 246 M HA 0.347 4.836 4.480 0.014 0.000 0.347 246 M C -1.050 175.202 176.300 -0.079 0.000 1.123 246 M CA 0.113 55.381 55.300 -0.054 0.000 1.035 246 M CB 1.119 33.698 32.600 -0.035 0.000 1.484 246 M HN -0.139 nan 8.290 nan 0.000 0.428 247 T N 2.648 117.163 114.554 -0.066 0.000 2.916 247 T HA 0.623 4.982 4.350 0.014 0.000 0.305 247 T C 0.453 175.119 174.700 -0.058 0.000 1.119 247 T CA 0.536 62.591 62.100 -0.076 0.000 1.008 247 T CB 1.434 70.249 68.868 -0.088 0.000 1.129 247 T HN 1.071 nan 8.240 nan 0.000 0.480 248 G N 2.397 111.161 108.800 -0.060 0.000 2.249 248 G HA2 -0.188 3.780 3.960 0.014 0.000 0.273 248 G HA3 -0.188 3.780 3.960 0.014 0.000 0.273 248 G C 0.252 175.125 174.900 -0.045 0.000 1.036 248 G CA 0.917 45.986 45.100 -0.051 0.000 0.824 248 G HN 1.020 nan 8.290 nan 0.000 0.504 249 T N -0.996 113.533 114.554 -0.042 0.000 2.883 249 T HA 0.809 5.167 4.350 0.014 0.000 0.284 249 T C 0.433 175.111 174.700 -0.037 0.000 1.041 249 T CA 0.641 62.720 62.100 -0.035 0.000 1.007 249 T CB 1.501 70.356 68.868 -0.020 0.000 1.220 249 T HN 0.785 nan 8.240 nan 0.000 0.552 250 T N 1.310 115.841 114.554 -0.037 0.000 2.888 250 T HA 0.678 5.036 4.350 0.014 0.000 0.284 250 T C -0.615 174.072 174.700 -0.021 0.000 1.017 250 T CA -0.835 61.239 62.100 -0.044 0.000 1.022 250 T CB 1.048 69.873 68.868 -0.073 0.000 1.013 250 T HN 0.477 nan 8.240 nan 0.000 0.465 251 L N 2.420 123.634 121.223 -0.015 0.000 2.366 251 L HA 0.410 4.759 4.340 0.014 0.000 0.266 251 L C -0.419 176.440 176.870 -0.019 0.000 1.010 251 L CA -0.508 54.335 54.840 0.006 0.000 0.879 251 L CB 1.196 43.285 42.059 0.051 0.000 1.228 251 L HN 0.773 nan 8.230 nan 0.000 0.439 252 S N 5.391 121.072 115.700 -0.031 0.000 2.475 252 S HA 0.530 5.008 4.470 0.014 0.000 0.281 252 S C -0.121 174.468 174.600 -0.019 0.000 1.198 252 S CA -0.416 57.758 58.200 -0.042 0.000 1.063 252 S CB 0.906 64.072 63.200 -0.058 0.000 0.972 252 S HN 0.425 nan 8.310 nan 0.000 0.486 253 L N 4.156 125.373 121.223 -0.010 0.000 2.408 253 L HA 0.409 4.758 4.340 0.014 0.000 0.257 253 L C -0.445 176.453 176.870 0.047 0.000 1.053 253 L CA -0.445 54.407 54.840 0.019 0.000 0.922 253 L CB 0.460 42.534 42.059 0.025 0.000 1.261 253 L HN 0.658 nan 8.230 nan 0.000 0.458 254 D N -0.495 119.950 120.400 0.074 0.000 2.594 254 D HA 0.128 4.777 4.640 0.014 0.000 0.256 254 D C 1.101 177.528 176.300 0.211 0.000 1.393 254 D CA 0.032 54.132 54.000 0.166 0.000 0.797 254 D CB 0.753 41.633 40.800 0.133 0.000 1.110 254 D HN 0.453 nan 8.370 nan 0.000 0.495 255 G N 0.368 109.242 108.800 0.124 0.000 2.321 255 G HA2 0.004 3.972 3.960 0.014 0.000 0.287 255 G HA3 0.004 3.972 3.960 0.014 0.000 0.287 255 G C 1.239 176.193 174.900 0.090 0.000 1.018 255 G CA 0.618 45.771 45.100 0.089 0.000 0.855 255 G HN 1.475 nan 8.290 nan 0.000 0.507 256 G N -2.314 106.551 108.800 0.109 0.000 2.175 256 G HA2 -0.320 3.649 3.960 0.014 0.000 0.244 256 G HA3 -0.320 3.649 3.960 0.014 0.000 0.244 256 G C 1.234 176.234 174.900 0.167 0.000 0.982 256 G CA 0.890 46.050 45.100 0.101 0.000 0.641 256 G HN 1.165 nan 8.290 nan 0.000 0.527 257 W N 2.210 123.512 121.300 0.003 0.000 2.317 257 W HA -0.187 4.482 4.660 0.015 0.000 0.318 257 W C 2.331 178.847 176.519 -0.005 0.000 1.227 257 W CA 3.398 60.747 57.345 0.006 0.000 1.269 257 W CB -1.054 28.409 29.460 0.004 0.000 1.155 257 W HN 0.609 nan 8.180 nan 0.000 0.484 258 T N -1.605 113.123 114.554 0.291 0.000 3.088 258 T HA 0.265 4.624 4.350 0.014 0.000 0.259 258 T C 1.889 176.653 174.700 0.107 0.000 1.122 258 T CA 0.872 63.062 62.100 0.149 0.000 1.095 258 T CB -0.432 68.445 68.868 0.014 0.000 0.930 258 T HN 0.080 nan 8.240 nan 0.000 0.508 259 A N 2.283 125.165 122.820 0.103 0.000 2.014 259 A HA 0.149 4.478 4.320 0.014 0.000 0.218 259 A C 1.572 179.191 177.584 0.058 0.000 1.163 259 A CA 0.337 52.413 52.037 0.064 0.000 0.652 259 A CB -0.349 18.682 19.000 0.052 0.000 0.808 259 A HN 0.786 nan 8.150 nan 0.000 0.449 260 R N 0.000 120.544 120.500 0.073 0.000 2.786 260 R HA 0.000 4.348 4.340 0.014 0.000 0.208 260 R CA 0.000 56.132 56.100 0.053 0.000 0.921 260 R CB 0.000 30.320 30.300 0.032 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535