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 3fyo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GIcVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQTXXXXXXX XXXRRAQALD LALAGMATRL AGLFLESHPX XXXXXcEGAS DATA SEQUENCE ALPLHLLEDF LIRIKALDDL IKSQPIL 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 4.131 124.549 120.400 0.029 0.000 2.312 2 D HA 0.694 5.334 4.640 0.000 0.000 0.248 2 D C -0.386 175.933 176.300 0.032 0.000 1.086 2 D CA 0.258 54.278 54.000 0.032 0.000 0.948 2 D CB 1.194 42.011 40.800 0.028 0.000 1.162 2 D HN 0.632 nan 8.370 nan 0.000 0.446 3 I N 1.003 121.595 120.570 0.036 0.000 2.499 3 I HA 0.170 4.341 4.170 0.000 0.000 0.288 3 I C -0.163 175.971 176.117 0.029 0.000 1.048 3 I CA -1.005 60.316 61.300 0.034 0.000 1.062 3 I CB 1.706 39.730 38.000 0.040 0.000 1.238 3 I HN -0.161 nan 8.210 nan 0.000 0.426 4 K N 7.012 127.425 120.400 0.021 0.000 2.258 4 K HA 0.567 4.888 4.320 0.000 0.000 0.284 4 K C -0.644 175.961 176.600 0.008 0.000 1.051 4 K CA -0.278 56.017 56.287 0.012 0.000 0.923 4 K CB 1.577 34.082 32.500 0.009 0.000 1.046 4 K HN 0.537 nan 8.250 nan 0.000 0.474 5 I N 4.485 125.054 120.570 -0.002 0.000 2.437 5 I HA 0.063 4.233 4.170 0.000 0.000 0.279 5 I C 0.248 176.350 176.117 -0.024 0.000 1.028 5 I CA -0.509 60.783 61.300 -0.013 0.000 1.142 5 I CB 0.810 38.795 38.000 -0.025 0.000 1.266 5 I HN 0.595 nan 8.210 nan 0.000 0.461 6 N N 3.944 122.635 118.700 -0.014 0.000 1.320 6 N HA -0.304 4.437 4.740 0.000 0.000 0.139 6 N C 0.633 176.136 175.510 -0.010 0.000 0.550 6 N CA 2.191 55.235 53.050 -0.011 0.000 1.036 6 N CB -0.534 37.945 38.487 -0.013 0.000 1.344 6 N HN 0.589 nan 8.380 nan 0.000 0.468 7 D N 1.018 121.410 120.400 -0.014 0.000 2.339 7 D HA 0.255 4.895 4.640 0.000 0.000 0.217 7 D C 0.407 176.696 176.300 -0.018 0.000 1.050 7 D CA 0.163 54.156 54.000 -0.012 0.000 0.856 7 D CB 0.041 40.836 40.800 -0.009 0.000 0.922 7 D HN 0.402 nan 8.370 nan 0.000 0.518 8 I N 1.136 121.688 120.570 -0.029 0.000 2.441 8 I HA 0.050 4.221 4.170 0.000 0.000 0.287 8 I C 0.288 176.394 176.117 -0.020 0.000 1.049 8 I CA 0.096 61.373 61.300 -0.038 0.000 1.381 8 I CB 1.133 39.089 38.000 -0.074 0.000 1.409 8 I HN -0.339 nan 8.210 nan 0.000 0.523 9 T N 7.732 122.280 114.554 -0.011 0.000 2.738 9 T HA 0.353 4.703 4.350 0.000 0.000 0.298 9 T C -0.352 174.359 174.700 0.019 0.000 0.962 9 T CA -0.318 61.786 62.100 0.006 0.000 0.972 9 T CB 0.573 69.446 68.868 0.009 0.000 0.928 9 T HN 0.216 nan 8.240 nan 0.000 0.474 10 L N 4.132 125.377 121.223 0.037 0.000 2.272 10 L HA 0.798 5.139 4.340 0.000 0.000 0.289 10 L C 0.162 177.075 176.870 0.072 0.000 1.032 10 L CA 0.403 55.287 54.840 0.074 0.000 0.810 10 L CB 0.475 42.603 42.059 0.116 0.000 1.205 10 L HN 0.754 nan 8.230 nan 0.000 0.422 11 G N 2.952 111.798 108.800 0.077 0.000 2.547 11 G HA2 0.131 4.092 3.960 0.000 0.000 0.291 11 G HA3 0.131 4.092 3.960 0.000 0.000 0.291 11 G C -0.318 174.621 174.900 0.064 0.000 1.471 11 G CA -0.693 44.445 45.100 0.062 0.000 0.798 11 G HN 0.405 nan 8.290 nan 0.000 0.504 12 N N -0.092 118.637 118.700 0.049 0.000 2.550 12 N HA -0.049 4.691 4.740 0.000 0.000 0.186 12 N C 0.855 176.384 175.510 0.032 0.000 1.110 12 N CA 0.567 53.640 53.050 0.038 0.000 0.912 12 N CB 0.316 38.819 38.487 0.026 0.000 0.968 12 N HN 0.437 nan 8.380 nan 0.000 0.448 13 N N -0.290 118.430 118.700 0.034 0.000 2.351 13 N HA 0.165 4.905 4.740 0.000 0.000 0.254 13 N C -1.188 174.344 175.510 0.036 0.000 1.241 13 N CA -0.095 52.973 53.050 0.030 0.000 0.883 13 N CB 0.455 38.955 38.487 0.021 0.000 1.202 13 N HN -0.175 nan 8.380 nan 0.000 0.512 14 S N 0.208 115.938 115.700 0.049 0.000 2.689 14 S HA 0.635 5.106 4.470 0.000 0.000 0.306 14 S C -2.674 171.970 174.600 0.074 0.000 1.104 14 S CA -1.121 57.109 58.200 0.050 0.000 0.973 14 S CB 1.825 65.051 63.200 0.044 0.000 1.121 14 S HN 0.067 nan 8.310 nan 0.000 0.523 15 P HA 0.133 nan 4.420 nan 0.000 0.265 15 P C -0.368 177.001 177.300 0.115 0.000 1.193 15 P CA -0.258 62.895 63.100 0.089 0.000 0.765 15 P CB -0.103 31.616 31.700 0.030 0.000 0.823 16 F N 3.009 122.986 119.950 0.046 0.000 2.563 16 F HA 0.256 4.784 4.527 0.001 0.000 0.363 16 F C -0.558 175.294 175.800 0.086 0.000 1.123 16 F CA -0.580 57.465 58.000 0.075 0.000 1.307 16 F CB 0.079 39.127 39.000 0.081 0.000 1.115 16 F HN -0.003 nan 8.300 nan 0.000 0.592 17 V N 6.322 126.268 119.914 0.053 0.000 2.427 17 V HA 0.256 4.376 4.120 0.000 0.000 0.286 17 V C -0.228 175.907 176.094 0.069 0.000 1.034 17 V CA -0.858 61.375 62.300 -0.112 0.000 0.893 17 V CB 1.249 33.032 31.823 -0.068 0.000 0.982 17 V HN 0.844 nan 8.190 nan 0.000 0.452 18 L N 5.907 127.090 121.223 -0.067 0.000 2.281 18 L HA 0.506 4.847 4.340 0.000 0.000 0.285 18 L C -0.753 176.134 176.870 0.027 0.000 1.074 18 L CA 0.393 55.367 54.840 0.223 0.000 0.817 18 L CB 0.283 42.523 42.059 0.301 0.000 1.168 18 L HN 0.455 nan 8.230 nan 0.000 0.434 19 F N 4.697 124.673 119.950 0.044 0.000 2.335 19 F HA 0.634 5.161 4.527 0.000 0.000 0.365 19 F C 1.002 176.614 175.800 -0.313 0.000 1.122 19 F CA -0.427 57.464 58.000 -0.181 0.000 1.151 19 F CB 0.841 39.762 39.000 -0.131 0.000 1.282 19 F HN 0.565 nan 8.300 nan 0.000 0.513 20 G N 0.482 109.175 108.800 -0.179 0.000 2.591 20 G HA2 0.684 4.644 3.960 0.000 0.000 0.306 20 G HA3 0.684 4.644 3.960 0.000 0.000 0.306 20 G C -0.381 174.076 174.900 -0.738 0.000 1.334 20 G CA -0.315 44.624 45.100 -0.268 0.000 0.981 20 G HN 0.925 nan 8.290 nan 0.000 0.491 21 G N 0.288 108.696 108.800 -0.652 0.000 2.609 21 G HA2 0.519 4.479 3.960 0.000 0.000 0.082 21 G HA3 0.519 4.479 3.960 0.000 0.000 0.082 21 G C -0.891 173.912 174.900 -0.162 0.000 1.075 21 G CA 0.137 44.873 45.100 -0.606 0.000 1.172 21 G HN 1.437 nan 8.290 nan 0.000 0.532 22 I N -2.072 118.392 120.570 -0.176 0.000 3.174 22 I HA 0.601 4.772 4.170 0.000 0.000 0.313 22 I C 1.330 177.435 176.117 -0.020 0.000 1.155 22 I CA -0.933 60.366 61.300 -0.001 0.000 0.977 22 I CB 1.609 39.676 38.000 0.112 0.000 1.248 22 I HN 0.647 nan 8.210 nan 0.000 0.453 23 c N 2.205 120.819 118.600 0.024 0.000 2.436 23 c HA 0.158 4.728 4.570 0.000 0.000 0.277 23 c C 0.914 175.024 174.090 0.032 0.000 1.241 23 c CA 1.087 57.437 56.329 0.035 0.000 1.721 23 c CB -0.244 42.280 42.510 0.023 0.000 2.043 23 c HN 0.629 nan 8.230 nan 0.000 0.472 24 V N 0.793 120.737 119.914 0.051 0.000 2.969 24 V HA 0.380 4.500 4.120 0.000 0.000 0.304 24 V C -1.040 175.116 176.094 0.102 0.000 1.192 24 V CA -0.800 61.533 62.300 0.055 0.000 0.962 24 V CB 1.908 33.748 31.823 0.029 0.000 1.045 24 V HN 0.344 nan 8.190 nan 0.000 0.428 25 L N 4.779 126.059 121.223 0.095 0.000 2.477 25 L HA 0.291 4.631 4.340 0.000 0.000 0.272 25 L C 0.989 177.951 176.870 0.153 0.000 1.157 25 L CA 0.569 55.471 54.840 0.103 0.000 0.889 25 L CB 0.647 42.738 42.059 0.052 0.000 1.158 25 L HN 0.818 nan 8.230 nan 0.000 0.473 26 E N 0.863 121.165 120.200 0.170 0.000 2.332 26 E HA 0.063 4.413 4.350 0.000 0.000 0.202 26 E C 0.060 176.749 176.600 0.148 0.000 0.877 26 E CA 0.286 56.820 56.400 0.224 0.000 0.979 26 E CB 0.802 30.613 29.700 0.185 0.000 0.969 26 E HN 0.769 nan 8.360 nan 0.000 0.495 27 S N -1.447 114.311 115.700 0.098 0.000 2.661 27 S HA 0.153 4.624 4.470 0.000 0.000 0.268 27 S C 0.240 174.864 174.600 0.039 0.000 1.162 27 S CA -0.786 57.452 58.200 0.064 0.000 0.817 27 S CB 0.795 64.024 63.200 0.049 0.000 1.141 27 S HN 0.060 nan 8.310 nan 0.000 0.477 28 L N 0.890 122.126 121.223 0.022 0.000 2.072 28 L HA 0.206 4.547 4.340 0.000 0.000 0.205 28 L C 1.605 178.482 176.870 0.011 0.000 1.079 28 L CA 2.157 56.999 54.840 0.003 0.000 0.752 28 L CB -0.958 41.100 42.059 -0.002 0.000 0.906 28 L HN 0.782 nan 8.230 nan 0.000 0.436 29 D N -1.244 119.167 120.400 0.018 0.000 2.149 29 D HA -0.126 4.514 4.640 0.000 0.000 0.201 29 D C 2.344 178.663 176.300 0.033 0.000 0.972 29 D CA 1.278 55.291 54.000 0.021 0.000 0.835 29 D CB 0.051 40.860 40.800 0.015 0.000 0.966 29 D HN 0.372 nan 8.370 nan 0.000 0.476 30 S N -0.551 115.174 115.700 0.040 0.000 2.368 30 S HA -0.124 4.347 4.470 0.000 0.000 0.224 30 S C 1.925 176.569 174.600 0.074 0.000 1.029 30 S CA 1.680 59.913 58.200 0.055 0.000 0.988 30 S CB -0.321 62.920 63.200 0.068 0.000 0.838 30 S HN 0.205 nan 8.310 nan 0.000 0.462 31 T N 2.851 117.445 114.554 0.066 0.000 2.684 31 T HA -0.025 4.325 4.350 0.000 0.000 0.267 31 T C 1.749 176.450 174.700 0.003 0.000 1.036 31 T CA 1.479 63.613 62.100 0.057 0.000 1.148 31 T CB -0.446 68.426 68.868 0.005 0.000 0.863 31 T HN 0.309 nan 8.240 nan 0.000 0.436 32 L N 0.513 121.753 121.223 0.028 0.000 2.093 32 L HA -0.122 4.218 4.340 0.000 0.000 0.208 32 L C 2.904 179.858 176.870 0.140 0.000 1.085 32 L CA 1.293 56.196 54.840 0.106 0.000 0.755 32 L CB -0.465 41.650 42.059 0.092 0.000 0.904 32 L HN 0.312 nan 8.230 nan 0.000 0.435 33 Q N -0.487 119.369 119.800 0.094 0.000 2.046 33 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 33 Q C 2.074 178.133 176.000 0.099 0.000 0.975 33 Q CA 2.277 58.133 55.803 0.088 0.000 0.836 33 Q CB 0.042 28.811 28.738 0.050 0.000 0.896 33 Q HN 0.333 nan 8.270 nan 0.000 0.428 34 T N -0.262 114.362 114.554 0.116 0.000 2.777 34 T HA -0.183 4.167 4.350 0.000 0.000 0.266 34 T C 1.857 176.724 174.700 0.277 0.000 1.040 34 T CA 1.164 63.385 62.100 0.202 0.000 1.141 34 T CB -0.643 68.389 68.868 0.273 0.000 0.868 34 T HN 0.479 nan 8.240 nan 0.000 0.444 35 C N 1.712 121.079 119.300 0.112 0.000 2.413 35 C HA 0.041 4.501 4.460 0.000 0.000 0.277 35 C C 3.106 177.912 174.990 -0.306 0.000 1.265 35 C CA 0.747 59.700 59.018 -0.108 0.000 1.752 35 C CB -1.471 25.909 27.740 -0.601 0.000 1.998 35 C HN 0.602 nan 8.230 nan 0.000 0.489 36 A N -0.907 121.786 122.820 -0.211 0.000 1.908 36 A HA -0.237 4.083 4.320 0.000 0.000 0.218 36 A C 1.929 179.485 177.584 -0.046 0.000 1.181 36 A CA 2.316 54.279 52.037 -0.124 0.000 0.627 36 A CB -1.186 17.933 19.000 0.198 0.000 0.818 36 A HN 0.843 nan 8.150 nan 0.000 0.445 37 H N -2.021 117.011 119.070 -0.064 0.000 2.321 37 H HA -0.169 4.387 4.556 0.000 0.000 0.300 37 H C 1.789 177.016 175.328 -0.168 0.000 1.087 37 H CA 2.261 58.250 56.048 -0.099 0.000 1.319 37 H CB -0.411 29.287 29.762 -0.107 0.000 1.379 37 H HN 0.564 nan 8.280 nan 0.000 0.501 38 Y N -0.787 119.377 120.300 -0.226 0.000 2.165 38 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 38 Y C 2.772 178.255 175.900 -0.695 0.000 1.155 38 Y CA 1.522 59.325 58.100 -0.496 0.000 1.164 38 Y CB -0.330 37.825 38.460 -0.508 0.000 0.978 38 Y HN 0.088 nan 8.280 nan 0.000 0.513 39 V N 0.417 120.101 119.914 -0.384 0.000 2.358 39 V HA -0.277 3.843 4.120 0.000 0.000 0.246 39 V C 2.127 178.094 176.094 -0.212 0.000 1.047 39 V CA 2.189 64.300 62.300 -0.315 0.000 1.035 39 V CB -0.682 30.971 31.823 -0.283 0.000 0.658 39 V HN 0.536 nan 8.190 nan 0.000 0.452 40 E N 0.307 120.391 120.200 -0.193 0.000 2.106 40 E HA -0.147 4.204 4.350 0.000 0.000 0.192 40 E C 1.924 178.408 176.600 -0.193 0.000 0.984 40 E CA 1.646 57.960 56.400 -0.144 0.000 0.806 40 E CB -0.781 28.859 29.700 -0.100 0.000 0.750 40 E HN 0.294 nan 8.360 nan 0.000 0.458 41 V N 1.745 121.473 119.914 -0.310 0.000 2.307 41 V HA -0.272 3.848 4.120 0.000 0.000 0.245 41 V C 2.677 178.652 176.094 -0.199 0.000 1.045 41 V CA 2.306 64.433 62.300 -0.288 0.000 1.024 41 V CB -1.092 30.477 31.823 -0.423 0.000 0.651 41 V HN 0.671 nan 8.190 nan 0.000 0.449 42 T N -1.476 112.939 114.554 -0.232 0.000 2.821 42 T HA -0.170 4.180 4.350 0.000 0.000 0.267 42 T C 2.001 176.637 174.700 -0.107 0.000 1.046 42 T CA 0.816 62.817 62.100 -0.166 0.000 1.139 42 T CB -0.332 68.408 68.868 -0.213 0.000 0.871 42 T HN 0.300 nan 8.240 nan 0.000 0.454 43 R N 1.351 121.791 120.500 -0.101 0.000 2.083 43 R HA 0.026 4.367 4.340 0.000 0.000 0.237 43 R C 2.479 178.749 176.300 -0.049 0.000 1.137 43 R CA 1.447 57.514 56.100 -0.056 0.000 0.951 43 R CB -0.469 29.808 30.300 -0.038 0.000 0.851 43 R HN 0.353 nan 8.270 nan 0.000 0.434 44 K N 0.751 121.115 120.400 -0.059 0.000 2.155 44 K HA 0.036 4.356 4.320 0.000 0.000 0.203 44 K C 1.990 178.568 176.600 -0.037 0.000 1.052 44 K CA 0.705 56.965 56.287 -0.044 0.000 0.948 44 K CB -0.025 32.445 32.500 -0.050 0.000 0.728 44 K HN 0.088 nan 8.250 nan 0.000 0.448 45 L N -1.116 120.081 121.223 -0.044 0.000 2.492 45 L HA 0.147 4.487 4.340 0.000 0.000 0.223 45 L C 0.978 177.832 176.870 -0.026 0.000 1.132 45 L CA 0.461 55.286 54.840 -0.025 0.000 0.850 45 L CB -0.134 41.916 42.059 -0.015 0.000 0.966 45 L HN 0.444 nan 8.230 nan 0.000 0.454 46 G N 1.297 110.073 108.800 -0.040 0.000 2.176 46 G HA2 -0.285 3.676 3.960 0.000 0.000 0.252 46 G HA3 -0.285 3.676 3.960 0.000 0.000 0.252 46 G C 0.065 174.921 174.900 -0.073 0.000 1.024 46 G CA -0.106 44.968 45.100 -0.043 0.000 0.755 46 G HN 0.308 nan 8.290 nan 0.000 0.507 47 I N 1.251 121.757 120.570 -0.106 0.000 2.331 47 I HA 0.314 4.485 4.170 0.000 0.000 0.292 47 I C -1.815 174.203 176.117 -0.166 0.000 0.998 47 I CA -2.480 58.692 61.300 -0.213 0.000 1.267 47 I CB 1.568 39.403 38.000 -0.274 0.000 1.386 47 I HN -0.127 nan 8.210 nan 0.000 0.476 48 P HA 0.081 nan 4.420 nan 0.000 0.271 48 P C -1.461 175.787 177.300 -0.086 0.000 1.218 48 P CA 0.073 63.101 63.100 -0.120 0.000 0.780 48 P CB 0.364 31.979 31.700 -0.141 0.000 0.901 49 Y N 2.334 122.510 120.300 -0.206 0.000 2.433 49 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 49 Y C -1.489 174.276 175.900 -0.224 0.000 1.026 49 Y CA -0.978 57.000 58.100 -0.203 0.000 1.037 49 Y CB 1.262 39.652 38.460 -0.116 0.000 1.245 49 Y HN 0.206 nan 8.280 nan 0.000 0.443 50 I N 7.193 127.125 120.570 -1.063 0.000 2.466 50 I HA 0.270 4.440 4.170 0.000 0.000 0.289 50 I C -1.121 174.355 176.117 -1.068 0.000 1.026 50 I CA -0.911 59.833 61.300 -0.926 0.000 1.078 50 I CB 1.616 39.154 38.000 -0.770 0.000 1.249 50 I HN 0.587 nan 8.210 nan 0.000 0.429 51 F N 7.764 127.186 119.950 -0.879 0.000 2.412 51 F HA 0.394 4.921 4.527 0.001 0.000 0.348 51 F C -0.046 175.624 175.800 -0.218 0.000 1.102 51 F CA 0.070 57.746 58.000 -0.539 0.000 1.196 51 F CB 0.610 39.477 39.000 -0.221 0.000 1.144 51 F HN 0.315 nan 8.300 nan 0.000 0.541 52 K N 5.163 124.870 120.400 -1.156 0.000 2.324 52 K HA 0.815 5.135 4.320 0.000 0.000 0.253 52 K C -1.867 174.203 176.600 -0.882 0.000 0.932 52 K CA -0.582 55.248 56.287 -0.763 0.000 0.799 52 K CB 1.542 33.682 32.500 -0.599 0.000 1.154 52 K HN 0.890 nan 8.250 nan 0.000 0.425 53 A N 2.014 124.669 122.820 -0.274 0.000 2.608 53 A HA 0.534 4.854 4.320 0.000 0.000 0.292 53 A C -1.322 176.358 177.584 0.159 0.000 1.066 53 A CA -0.688 51.308 52.037 -0.068 0.000 0.676 53 A CB 1.211 20.192 19.000 -0.033 0.000 1.277 53 A HN 0.573 nan 8.150 nan 0.000 0.413 54 S N 0.212 115.953 115.700 0.069 0.000 2.578 54 S HA 0.527 4.997 4.470 0.000 0.000 0.283 54 S C 0.486 175.125 174.600 0.065 0.000 1.195 54 S CA -0.059 58.136 58.200 -0.008 0.000 1.050 54 S CB 0.465 63.598 63.200 -0.112 0.000 1.012 54 S HN 1.019 nan 8.310 nan 0.000 0.511 55 F N -0.097 119.945 119.950 0.152 0.000 2.698 55 F HA 0.486 5.014 4.527 0.001 0.000 0.295 55 F C 0.339 176.149 175.800 0.016 0.000 1.124 55 F CA -0.457 57.605 58.000 0.102 0.000 1.426 55 F CB 0.009 39.110 39.000 0.167 0.000 1.120 55 F HN 0.473 nan 8.300 nan 0.000 0.583 56 D N 0.376 120.630 120.400 -0.244 0.000 2.990 56 D HA 0.258 4.898 4.640 0.000 0.000 0.227 56 D C -1.410 174.721 176.300 -0.282 0.000 1.249 56 D CA -0.603 53.295 54.000 -0.170 0.000 0.891 56 D CB 1.378 42.155 40.800 -0.038 0.000 1.647 56 D HN -0.211 nan 8.370 nan 0.000 0.530 57 K N 2.864 123.128 120.400 -0.226 0.000 2.231 57 K HA 0.508 4.828 4.320 0.000 0.000 0.275 57 K C 0.260 176.725 176.600 -0.223 0.000 1.105 57 K CA -0.324 55.835 56.287 -0.213 0.000 0.931 57 K CB 0.961 33.374 32.500 -0.146 0.000 1.296 57 K HN 0.468 nan 8.250 nan 0.000 0.446 58 A N 3.103 125.711 122.820 -0.354 0.000 2.251 58 A HA -0.019 4.301 4.320 0.000 0.000 0.209 58 A C 0.555 178.045 177.584 -0.156 0.000 1.187 58 A CA 0.275 52.119 52.037 -0.322 0.000 0.823 58 A CB -0.324 18.299 19.000 -0.629 0.000 0.846 58 A HN 0.792 nan 8.150 nan 0.000 0.486 59 N N -0.399 118.242 118.700 -0.097 0.000 2.622 59 N HA 0.132 4.872 4.740 0.000 0.000 0.293 59 N C -0.587 174.943 175.510 0.033 0.000 1.788 59 N CA -0.625 52.436 53.050 0.018 0.000 0.860 59 N CB 0.695 39.269 38.487 0.145 0.000 1.388 59 N HN 0.055 nan 8.380 nan 0.000 0.496 60 R N 0.650 121.148 120.500 -0.003 0.000 2.783 60 R HA 0.144 4.484 4.340 0.000 0.000 0.276 60 R C 1.453 177.760 176.300 0.012 0.000 1.223 60 R CA 0.030 56.136 56.100 0.010 0.000 1.173 60 R CB 0.267 30.567 30.300 -0.000 0.000 1.157 60 R HN 0.379 nan 8.270 nan 0.000 0.600 61 S N -1.496 114.211 115.700 0.012 0.000 2.517 61 S HA 0.015 4.485 4.470 0.000 0.000 0.214 61 S C 0.706 175.294 174.600 -0.021 0.000 0.991 61 S CA -0.174 58.027 58.200 0.002 0.000 0.906 61 S CB 0.303 63.510 63.200 0.011 0.000 0.789 61 S HN 0.464 nan 8.310 nan 0.000 0.513 62 S N 0.808 116.492 115.700 -0.027 0.000 2.536 62 S HA 0.536 5.006 4.470 0.000 0.000 0.298 62 S C 0.812 175.352 174.600 -0.099 0.000 1.083 62 S CA -0.901 57.253 58.200 -0.077 0.000 0.995 62 S CB 1.154 64.322 63.200 -0.053 0.000 1.058 62 S HN 0.481 nan 8.310 nan 0.000 0.488 63 I N 1.415 121.861 120.570 -0.207 0.000 3.176 63 I HA 0.103 4.274 4.170 0.000 0.000 0.275 63 I C 0.487 176.552 176.117 -0.086 0.000 1.298 63 I CA 1.065 62.262 61.300 -0.171 0.000 1.445 63 I CB -0.543 37.346 38.000 -0.185 0.000 1.075 63 I HN 0.687 nan 8.210 nan 0.000 0.482 64 H N 0.111 119.197 119.070 0.028 0.000 2.581 64 H HA 0.387 4.943 4.556 0.001 0.000 0.275 64 H C 0.523 175.884 175.328 0.056 0.000 1.126 64 H CA -0.639 55.433 56.048 0.040 0.000 1.097 64 H CB 0.261 30.045 29.762 0.037 0.000 1.626 64 H HN 0.200 nan 8.280 nan 0.000 0.565 65 S N 0.744 116.513 115.700 0.114 0.000 2.593 65 S HA -0.040 4.430 4.470 0.000 0.000 0.269 65 S C -0.305 174.381 174.600 0.143 0.000 1.334 65 S CA -0.537 57.730 58.200 0.111 0.000 1.015 65 S CB 0.717 63.952 63.200 0.058 0.000 0.912 65 S HN 0.349 nan 8.310 nan 0.000 0.541 66 Y N 1.523 121.846 120.300 0.038 0.000 2.359 66 Y HA 0.217 4.767 4.550 0.000 0.000 0.330 66 Y C 1.192 177.107 175.900 0.025 0.000 1.143 66 Y CA -0.094 58.027 58.100 0.034 0.000 1.318 66 Y CB 0.379 38.856 38.460 0.029 0.000 1.234 66 Y HN 0.611 nan 8.280 nan 0.000 0.522 67 R N 3.397 123.456 120.500 -0.736 0.000 2.446 67 R HA 0.342 4.682 4.340 0.000 0.000 0.254 67 R C 0.415 176.343 176.300 -0.620 0.000 0.918 67 R CA 0.292 56.095 56.100 -0.496 0.000 1.069 67 R CB 0.549 30.706 30.300 -0.239 0.000 1.194 67 R HN 1.004 nan 8.270 nan 0.000 0.534 68 G N 0.484 108.518 108.800 -1.276 0.000 2.631 68 G HA2 -0.271 3.689 3.960 0.000 0.000 0.504 68 G HA3 -0.271 3.689 3.960 0.000 0.000 0.504 68 G C 0.449 175.239 174.900 -0.184 0.000 1.306 68 G CA -0.382 44.379 45.100 -0.564 0.000 0.897 68 G HN 0.134 nan 8.290 nan 0.000 0.520 69 V N -1.060 118.884 119.914 0.051 0.000 3.141 69 V HA 0.463 4.584 4.120 0.000 0.000 0.265 69 V C 1.914 178.060 176.094 0.087 0.000 1.126 69 V CA 1.745 64.106 62.300 0.102 0.000 1.141 69 V CB -1.072 30.817 31.823 0.110 0.000 0.743 69 V HN 2.882 nan 8.190 nan 0.000 0.492 70 G N -0.548 108.321 108.800 0.114 0.000 2.756 70 G HA2 -0.220 3.740 3.960 0.000 0.000 0.678 70 G HA3 -0.220 3.740 3.960 0.000 0.000 0.678 70 G C -0.131 174.851 174.900 0.137 0.000 1.349 70 G CA -0.012 45.181 45.100 0.155 0.000 0.847 70 G HN 0.619 nan 8.290 nan 0.000 0.548 71 L N 0.278 121.514 121.223 0.021 0.000 1.948 71 L HA 0.168 4.509 4.340 0.000 0.000 0.212 71 L C 3.464 180.206 176.870 -0.212 0.000 1.074 71 L CA 3.507 58.122 54.840 -0.376 0.000 0.753 71 L CB -0.858 40.971 42.059 -0.383 0.000 0.888 71 L HN 1.243 nan 8.230 nan 0.000 0.432 72 E N -0.342 119.801 120.200 -0.096 0.000 2.085 72 E HA -0.326 4.024 4.350 0.000 0.000 0.194 72 E C 1.948 178.534 176.600 -0.023 0.000 0.994 72 E CA 1.822 58.190 56.400 -0.053 0.000 0.801 72 E CB -0.886 28.804 29.700 -0.018 0.000 0.743 72 E HN 0.749 nan 8.360 nan 0.000 0.453 73 E N -0.670 119.529 120.200 -0.002 0.000 2.047 73 E HA -0.036 4.314 4.350 0.000 0.000 0.191 73 E C 2.527 179.142 176.600 0.024 0.000 0.987 73 E CA 0.624 57.035 56.400 0.019 0.000 0.799 73 E CB -0.280 29.443 29.700 0.038 0.000 0.752 73 E HN 0.534 nan 8.360 nan 0.000 0.449 74 G N 1.267 110.089 108.800 0.037 0.000 2.440 74 G HA2 -0.253 3.708 3.960 0.000 0.000 0.218 74 G HA3 -0.253 3.708 3.960 0.000 0.000 0.218 74 G C 1.557 176.538 174.900 0.135 0.000 1.154 74 G CA 0.565 45.715 45.100 0.083 0.000 0.767 74 G HN 0.112 nan 8.290 nan 0.000 0.552 75 L N 0.287 121.581 121.223 0.117 0.000 2.083 75 L HA -0.108 4.232 4.340 0.000 0.000 0.209 75 L C 3.195 180.154 176.870 0.149 0.000 1.083 75 L CA 1.312 56.267 54.840 0.191 0.000 0.752 75 L CB -0.543 41.543 42.059 0.045 0.000 0.899 75 L HN 0.141 nan 8.230 nan 0.000 0.433 76 K N 0.291 120.733 120.400 0.069 0.000 2.063 76 K HA -0.103 4.218 4.320 0.000 0.000 0.208 76 K C 1.899 178.522 176.600 0.039 0.000 1.048 76 K CA 1.298 57.612 56.287 0.046 0.000 0.928 76 K CB -0.601 31.912 32.500 0.022 0.000 0.713 76 K HN 0.348 nan 8.250 nan 0.000 0.442 77 I N -0.758 119.814 120.570 0.004 0.000 2.252 77 I HA -0.154 4.016 4.170 0.000 0.000 0.245 77 I C 2.107 178.184 176.117 -0.067 0.000 1.102 77 I CA 1.560 62.821 61.300 -0.066 0.000 1.385 77 I CB -0.360 37.558 38.000 -0.136 0.000 1.064 77 I HN 0.145 nan 8.210 nan 0.000 0.414 78 F N 1.089 121.093 119.950 0.089 0.000 2.161 78 F HA -0.227 4.300 4.527 0.000 0.000 0.300 78 F C 2.656 178.490 175.800 0.056 0.000 1.089 78 F CA 1.049 59.108 58.000 0.099 0.000 1.282 78 F CB -0.249 38.824 39.000 0.121 0.000 1.010 78 F HN 0.052 nan 8.300 nan 0.000 0.485 79 E N 0.672 120.999 120.200 0.211 0.000 2.077 79 E HA -0.198 4.152 4.350 0.000 0.000 0.193 79 E C 2.019 178.659 176.600 0.066 0.000 0.989 79 E CA 1.269 57.739 56.400 0.116 0.000 0.800 79 E CB -0.322 29.423 29.700 0.075 0.000 0.746 79 E HN 0.486 nan 8.360 nan 0.000 0.452 80 K N 0.341 120.764 120.400 0.039 0.000 2.103 80 K HA -0.021 4.300 4.320 0.000 0.000 0.204 80 K C 2.275 178.862 176.600 -0.021 0.000 1.052 80 K CA 0.645 56.925 56.287 -0.011 0.000 0.945 80 K CB -0.024 32.459 32.500 -0.029 0.000 0.722 80 K HN -0.079 nan 8.250 nan 0.000 0.443 81 V N 2.176 122.109 119.914 0.033 0.000 2.332 81 V HA -0.287 3.834 4.120 0.000 0.000 0.248 81 V C 2.000 178.195 176.094 0.169 0.000 1.055 81 V CA 1.824 64.191 62.300 0.111 0.000 1.038 81 V CB -0.352 31.480 31.823 0.016 0.000 0.651 81 V HN 0.295 nan 8.190 nan 0.000 0.450 82 K N -0.024 120.453 120.400 0.129 0.000 2.103 82 K HA -0.008 4.312 4.320 0.000 0.000 0.204 82 K C 2.280 178.913 176.600 0.054 0.000 1.052 82 K CA 1.283 57.637 56.287 0.112 0.000 0.945 82 K CB -0.356 32.203 32.500 0.098 0.000 0.722 82 K HN 0.468 nan 8.250 nan 0.000 0.443 83 A N 1.488 124.313 122.820 0.008 0.000 1.898 83 A HA -0.207 4.113 4.320 0.000 0.000 0.216 83 A C 2.089 179.614 177.584 -0.099 0.000 1.181 83 A CA 1.619 53.635 52.037 -0.034 0.000 0.620 83 A CB -0.386 18.591 19.000 -0.039 0.000 0.819 83 A HN 0.389 nan 8.150 nan 0.000 0.442 84 E N -1.487 118.588 120.200 -0.210 0.000 2.106 84 E HA -0.114 4.237 4.350 0.000 0.000 0.192 84 E C 1.306 177.621 176.600 -0.475 0.000 0.984 84 E CA 1.320 57.442 56.400 -0.463 0.000 0.806 84 E CB -0.161 29.037 29.700 -0.837 0.000 0.750 84 E HN 0.667 nan 8.360 nan 0.000 0.458 85 F N -1.351 118.596 119.950 -0.006 0.000 2.712 85 F HA 0.352 4.880 4.527 0.001 0.000 0.297 85 F C 1.401 177.210 175.800 0.016 0.000 1.114 85 F CA 0.105 58.110 58.000 0.008 0.000 1.305 85 F CB 1.216 40.227 39.000 0.018 0.000 1.086 85 F HN 0.155 nan 8.300 nan 0.000 0.599 86 G N 2.543 111.439 108.800 0.160 0.000 2.176 86 G HA2 -0.302 3.659 3.960 0.000 0.000 0.252 86 G HA3 -0.302 3.659 3.960 0.000 0.000 0.252 86 G C 0.107 175.063 174.900 0.093 0.000 1.024 86 G CA 0.468 45.626 45.100 0.096 0.000 0.755 86 G HN 0.492 nan 8.290 nan 0.000 0.507 87 I N -2.871 117.770 120.570 0.118 0.000 2.822 87 I HA 0.873 5.043 4.170 0.000 0.000 0.312 87 I C -2.273 173.856 176.117 0.020 0.000 1.011 87 I CA -3.296 58.038 61.300 0.058 0.000 1.105 87 I CB 1.777 39.815 38.000 0.064 0.000 1.291 87 I HN -0.117 nan 8.210 nan 0.000 0.474 88 P HA 0.374 nan 4.420 nan 0.000 0.278 88 P C -0.905 176.358 177.300 -0.061 0.000 1.258 88 P CA -0.402 62.664 63.100 -0.056 0.000 0.811 88 P CB 1.332 32.974 31.700 -0.096 0.000 1.063 89 V N -1.336 118.561 119.914 -0.028 0.000 3.078 89 V HA 0.723 4.843 4.120 0.000 0.000 0.311 89 V C -0.912 175.126 176.094 -0.093 0.000 1.138 89 V CA -1.033 61.274 62.300 0.012 0.000 1.007 89 V CB 2.133 34.069 31.823 0.189 0.000 1.045 89 V HN 0.530 nan 8.190 nan 0.000 0.432 90 I N 1.616 122.128 120.570 -0.096 0.000 2.582 90 I HA 0.802 4.972 4.170 0.000 0.000 0.292 90 I C -0.669 175.378 176.117 -0.118 0.000 1.066 90 I CA 0.103 61.354 61.300 -0.083 0.000 1.053 90 I CB 2.131 40.174 38.000 0.071 0.000 1.241 90 I HN 1.049 nan 8.210 nan 0.000 0.421 91 T N 4.705 119.186 114.554 -0.122 0.000 2.868 91 T HA 0.366 4.716 4.350 0.000 0.000 0.306 91 T C -1.704 172.996 174.700 -0.001 0.000 1.224 91 T CA -0.659 61.430 62.100 -0.018 0.000 1.012 91 T CB 1.286 70.180 68.868 0.043 0.000 1.221 91 T HN 0.735 nan 8.240 nan 0.000 0.499 92 D N 1.518 121.896 120.400 -0.036 0.000 2.253 92 D HA 0.488 5.129 4.640 0.000 0.000 0.249 92 D C 0.111 176.376 176.300 -0.059 0.000 1.049 92 D CA -0.525 53.435 54.000 -0.065 0.000 0.929 92 D CB 1.364 42.115 40.800 -0.082 0.000 1.176 92 D HN 0.472 nan 8.370 nan 0.000 0.437 93 V N -1.357 118.550 119.914 -0.013 0.000 2.735 93 V HA 0.477 4.598 4.120 0.000 0.000 0.310 93 V C -0.648 175.441 176.094 -0.008 0.000 1.061 93 V CA -0.658 61.695 62.300 0.089 0.000 0.913 93 V CB 1.732 33.615 31.823 0.100 0.000 1.005 93 V HN 0.691 nan 8.190 nan 0.000 0.428 94 H N 1.031 120.102 119.070 0.002 0.000 3.058 94 H HA 0.505 5.061 4.556 0.000 0.000 0.266 94 H C -0.059 175.277 175.328 0.014 0.000 1.135 94 H CA 0.161 56.208 56.048 -0.003 0.000 1.174 94 H CB 0.826 30.578 29.762 -0.016 0.000 1.581 94 H HN 0.804 nan 8.280 nan 0.000 0.553 95 E N -0.196 120.051 120.200 0.077 0.000 2.308 95 E HA 0.152 4.502 4.350 0.000 0.000 0.275 95 E C -2.191 174.375 176.600 -0.056 0.000 0.890 95 E CA -1.929 54.481 56.400 0.016 0.000 0.754 95 E CB 2.766 32.457 29.700 -0.015 0.000 1.207 95 E HN -0.071 nan 8.360 nan 0.000 0.426 96 P HA -0.238 nan 4.420 nan 0.000 0.215 96 P C 0.991 178.302 177.300 0.019 0.000 1.157 96 P CA 1.661 64.777 63.100 0.027 0.000 0.874 96 P CB -0.042 31.696 31.700 0.064 0.000 0.790 97 H N -1.290 117.808 119.070 0.046 0.000 2.489 97 H HA -0.050 4.506 4.556 0.001 0.000 0.293 97 H C 1.753 177.107 175.328 0.044 0.000 1.066 97 H CA 1.004 57.075 56.048 0.039 0.000 1.305 97 H CB -1.208 28.574 29.762 0.034 0.000 1.386 97 H HN 0.203 nan 8.280 nan 0.000 0.551 98 Q N -0.037 119.534 119.800 -0.383 0.000 2.297 98 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 98 Q C 2.049 178.020 176.000 -0.049 0.000 0.962 98 Q CA 0.994 56.675 55.803 -0.204 0.000 0.879 98 Q CB -0.016 28.634 28.738 -0.147 0.000 0.947 98 Q HN 0.566 nan 8.270 nan 0.000 0.462 99 C N 0.267 119.554 119.300 -0.021 0.000 2.436 99 C HA -0.163 4.297 4.460 0.000 0.000 0.277 99 C C 2.645 177.645 174.990 0.016 0.000 1.241 99 C CA 1.080 60.106 59.018 0.014 0.000 1.721 99 C CB -0.682 27.072 27.740 0.023 0.000 2.043 99 C HN 0.524 nan 8.230 nan 0.000 0.472 100 Q N 1.065 120.876 119.800 0.018 0.000 2.084 100 Q HA -0.078 4.263 4.340 0.000 0.000 0.202 100 Q C -0.426 175.579 176.000 0.008 0.000 0.978 100 Q CA 2.130 57.943 55.803 0.018 0.000 0.844 100 Q CB -1.420 27.332 28.738 0.024 0.000 0.898 100 Q HN 0.412 nan 8.270 nan 0.000 0.426 101 P HA -0.137 nan 4.420 nan 0.000 0.215 101 P C 1.295 178.578 177.300 -0.027 0.000 1.157 101 P CA 1.260 64.354 63.100 -0.011 0.000 0.868 101 P CB -0.074 31.616 31.700 -0.017 0.000 0.788 102 V N 0.063 119.957 119.914 -0.034 0.000 2.407 102 V HA -0.216 3.904 4.120 0.000 0.000 0.248 102 V C 2.403 178.481 176.094 -0.027 0.000 1.055 102 V CA 2.167 64.446 62.300 -0.035 0.000 1.049 102 V CB -1.732 30.104 31.823 0.022 0.000 0.662 102 V HN 0.098 nan 8.190 nan 0.000 0.455 103 A N -0.593 122.221 122.820 -0.010 0.000 2.119 103 A HA -0.116 4.205 4.320 0.000 0.000 0.217 103 A C 2.082 179.660 177.584 -0.011 0.000 1.153 103 A CA 0.986 53.017 52.037 -0.010 0.000 0.692 103 A CB -0.289 18.715 19.000 0.007 0.000 0.799 103 A HN 0.534 nan 8.150 nan 0.000 0.458 104 E N -0.243 119.953 120.200 -0.007 0.000 2.268 104 E HA -0.074 4.276 4.350 0.000 0.000 0.195 104 E C 1.654 178.253 176.600 -0.003 0.000 0.995 104 E CA 1.236 57.636 56.400 -0.001 0.000 0.836 104 E CB -0.076 29.625 29.700 0.002 0.000 0.763 104 E HN 0.495 nan 8.360 nan 0.000 0.491 105 V N -0.122 119.785 119.914 -0.012 0.000 2.854 105 V HA 0.023 4.143 4.120 0.000 0.000 0.236 105 V C 1.004 177.072 176.094 -0.043 0.000 1.157 105 V CA 0.294 62.591 62.300 -0.005 0.000 1.187 105 V CB 0.444 32.280 31.823 0.021 0.000 0.949 105 V HN 0.112 nan 8.190 nan 0.000 0.488 106 C N 2.141 121.377 119.300 -0.108 0.000 2.394 106 C HA 0.241 4.701 4.460 0.000 0.000 0.362 106 C C 1.543 176.472 174.990 -0.102 0.000 1.268 106 C CA -0.583 58.320 59.018 -0.192 0.000 1.828 106 C CB -0.169 27.368 27.740 -0.338 0.000 2.442 106 C HN 0.590 nan 8.230 nan 0.000 0.549 107 D N 1.253 121.606 120.400 -0.079 0.000 2.117 107 D HA -0.059 4.581 4.640 0.000 0.000 0.197 107 D C 0.353 176.637 176.300 -0.026 0.000 0.987 107 D CA 1.276 55.252 54.000 -0.039 0.000 0.829 107 D CB 0.089 40.869 40.800 -0.033 0.000 0.961 107 D HN 0.400 nan 8.370 nan 0.000 0.460 108 V N 1.949 121.846 119.914 -0.028 0.000 2.417 108 V HA 0.339 4.459 4.120 0.000 0.000 0.291 108 V C 0.005 176.087 176.094 -0.021 0.000 1.024 108 V CA -0.933 61.369 62.300 0.004 0.000 0.861 108 V CB 1.496 33.368 31.823 0.083 0.000 0.985 108 V HN 0.080 nan 8.190 nan 0.000 0.436 109 I N 2.080 122.640 120.570 -0.016 0.000 2.460 109 I HA 0.747 4.918 4.170 0.000 0.000 0.298 109 I C -0.486 175.617 176.117 -0.023 0.000 0.989 109 I CA -0.653 60.639 61.300 -0.013 0.000 1.173 109 I CB 1.672 39.676 38.000 0.007 0.000 1.338 109 I HN 0.698 nan 8.210 nan 0.000 0.456 110 Q N 4.651 124.434 119.800 -0.027 0.000 2.333 110 Q HA 0.468 4.808 4.340 0.000 0.000 0.267 110 Q C -1.692 174.258 176.000 -0.084 0.000 1.012 110 Q CA -0.946 54.820 55.803 -0.061 0.000 0.824 110 Q CB 2.330 31.042 28.738 -0.044 0.000 1.290 110 Q HN 0.801 nan 8.270 nan 0.000 0.449 111 L N 6.914 128.080 121.223 -0.095 0.000 2.278 111 L HA 0.486 4.827 4.340 0.000 0.000 0.287 111 L C -2.458 174.309 176.870 -0.171 0.000 1.072 111 L CA -1.728 53.057 54.840 -0.092 0.000 0.819 111 L CB 0.830 42.894 42.059 0.009 0.000 1.176 111 L HN 0.571 nan 8.230 nan 0.000 0.435 112 P HA 0.097 nan 4.420 nan 0.000 0.269 112 P C 0.074 177.241 177.300 -0.222 0.000 1.209 112 P CA 0.086 62.999 63.100 -0.311 0.000 0.776 112 P CB 0.809 32.202 31.700 -0.511 0.000 0.876 113 A N 2.638 125.290 122.820 -0.279 0.000 1.917 113 A HA -0.220 4.101 4.320 0.000 0.000 0.219 113 A C 1.689 179.298 177.584 0.042 0.000 1.182 113 A CA 1.720 53.633 52.037 -0.205 0.000 0.633 113 A CB -1.597 17.226 19.000 -0.296 0.000 0.819 113 A HN 0.490 nan 8.150 nan 0.000 0.448 114 F N -0.494 119.456 119.950 0.001 0.000 2.333 114 F HA 0.027 4.554 4.527 0.000 0.000 0.300 114 F C 1.581 177.441 175.800 0.099 0.000 1.083 114 F CA 0.380 58.449 58.000 0.115 0.000 1.395 114 F CB -0.540 38.516 39.000 0.094 0.000 1.056 114 F HN 0.113 nan 8.300 nan 0.000 0.529 115 L N -1.175 120.156 121.223 0.180 0.000 2.857 115 L HA 0.319 4.659 4.340 0.000 0.000 0.249 115 L C 2.025 178.936 176.870 0.068 0.000 1.172 115 L CA 0.120 55.017 54.840 0.095 0.000 0.980 115 L CB -0.410 41.644 42.059 -0.009 0.000 1.299 115 L HN -0.031 nan 8.230 nan 0.000 0.535 116 A N 0.378 123.251 122.820 0.088 0.000 2.067 116 A HA -0.095 4.225 4.320 0.000 0.000 0.219 116 A C 2.101 179.729 177.584 0.074 0.000 1.158 116 A CA 1.073 53.149 52.037 0.065 0.000 0.661 116 A CB -0.162 18.854 19.000 0.027 0.000 0.801 116 A HN 0.275 nan 8.150 nan 0.000 0.452 117 R N -0.168 120.394 120.500 0.102 0.000 2.317 117 R HA 0.108 4.448 4.340 0.000 0.000 0.208 117 R C 0.271 176.591 176.300 0.035 0.000 0.914 117 R CA 0.014 56.158 56.100 0.075 0.000 1.060 117 R CB -0.183 30.178 30.300 0.102 0.000 1.015 117 R HN 0.522 nan 8.270 nan 0.000 0.498 118 Q N 1.421 121.239 119.800 0.031 0.000 2.381 118 Q HA 0.069 4.410 4.340 0.000 0.000 0.243 118 Q C 0.143 176.129 176.000 -0.023 0.000 1.154 118 Q CA 0.242 56.051 55.803 0.011 0.000 0.899 118 Q CB 0.937 29.688 28.738 0.021 0.000 1.396 118 Q HN 0.066 nan 8.270 nan 0.000 0.485 119 T N 2.047 116.583 114.554 -0.030 0.000 2.788 119 T HA -0.160 4.191 4.350 0.000 0.000 0.268 119 T C 1.159 175.816 174.700 -0.071 0.000 1.044 119 T CA 1.678 63.742 62.100 -0.061 0.000 1.139 119 T CB 0.039 68.880 68.868 -0.044 0.000 0.867 119 T HN 0.682 nan 8.240 nan 0.000 0.454 120 D N 1.197 121.574 120.400 -0.038 0.000 2.178 120 D HA -0.060 4.580 4.640 0.000 0.000 0.202 120 D C 2.098 178.377 176.300 -0.035 0.000 0.974 120 D CA 0.601 54.584 54.000 -0.029 0.000 0.841 120 D CB -0.706 40.093 40.800 -0.003 0.000 0.953 120 D HN 0.279 nan 8.370 nan 0.000 0.478 121 L N 0.731 121.935 121.223 -0.032 0.000 2.044 121 L HA -0.059 4.281 4.340 0.000 0.000 0.205 121 L C 2.471 179.300 176.870 -0.068 0.000 1.075 121 L CA 1.080 55.903 54.840 -0.028 0.000 0.747 121 L CB -0.566 41.486 42.059 -0.013 0.000 0.903 121 L HN -0.082 nan 8.230 nan 0.000 0.435 122 V N -0.983 118.844 119.914 -0.145 0.000 2.282 122 V HA -0.326 3.794 4.120 0.000 0.000 0.249 122 V C 2.516 178.374 176.094 -0.394 0.000 1.057 122 V CA 1.873 63.942 62.300 -0.385 0.000 1.032 122 V CB -0.651 30.851 31.823 -0.534 0.000 0.645 122 V HN 0.342 nan 8.190 nan 0.000 0.447 123 V N 0.052 119.824 119.914 -0.238 0.000 2.358 123 V HA -0.212 3.908 4.120 0.000 0.000 0.246 123 V C 2.629 178.673 176.094 -0.083 0.000 1.047 123 V CA 1.913 64.115 62.300 -0.164 0.000 1.035 123 V CB -1.026 30.736 31.823 -0.101 0.000 0.658 123 V HN 0.568 nan 8.190 nan 0.000 0.452 124 A N -1.049 121.741 122.820 -0.049 0.000 1.969 124 A HA -0.149 4.171 4.320 0.000 0.000 0.218 124 A C 2.249 179.845 177.584 0.019 0.000 1.169 124 A CA 1.723 53.757 52.037 -0.005 0.000 0.635 124 A CB -0.402 18.603 19.000 0.008 0.000 0.810 124 A HN 0.458 nan 8.150 nan 0.000 0.445 125 M N -0.747 118.873 119.600 0.032 0.000 2.132 125 M HA -0.132 4.348 4.480 0.000 0.000 0.263 125 M C 2.532 178.921 176.300 0.148 0.000 1.065 125 M CA 1.431 56.798 55.300 0.111 0.000 1.122 125 M CB -0.350 32.382 32.600 0.219 0.000 1.365 125 M HN 0.497 nan 8.290 nan 0.000 0.411 126 A N 0.005 122.900 122.820 0.124 0.000 1.972 126 A HA -0.144 4.177 4.320 0.000 0.000 0.219 126 A C 2.183 179.824 177.584 0.095 0.000 1.169 126 A CA 1.675 53.813 52.037 0.169 0.000 0.635 126 A CB -0.506 18.522 19.000 0.048 0.000 0.810 126 A HN 0.360 nan 8.150 nan 0.000 0.446 127 K N -0.504 119.925 120.400 0.049 0.000 2.217 127 K HA -0.068 4.253 4.320 0.000 0.000 0.202 127 K C 2.330 178.955 176.600 0.042 0.000 1.051 127 K CA 1.507 57.816 56.287 0.037 0.000 0.952 127 K CB -1.163 31.349 32.500 0.021 0.000 0.736 127 K HN 0.975 nan 8.250 nan 0.000 0.453 128 T N -2.641 111.942 114.554 0.048 0.000 2.929 128 T HA -0.007 4.343 4.350 0.000 0.000 0.271 128 T C 1.832 176.555 174.700 0.039 0.000 1.085 128 T CA 1.446 63.569 62.100 0.040 0.000 1.125 128 T CB -0.397 68.495 68.868 0.039 0.000 0.874 128 T HN 0.571 nan 8.240 nan 0.000 0.494 129 G N 1.162 109.993 108.800 0.051 0.000 2.212 129 G HA2 -0.298 3.662 3.960 0.000 0.000 0.266 129 G HA3 -0.298 3.662 3.960 0.000 0.000 0.266 129 G C 0.076 174.999 174.900 0.038 0.000 0.978 129 G CA 0.170 45.298 45.100 0.046 0.000 0.632 129 G HN 0.702 nan 8.290 nan 0.000 0.537 130 N N -0.323 118.398 118.700 0.035 0.000 2.399 130 N HA 0.436 5.176 4.740 0.000 0.000 0.250 130 N C 0.688 176.205 175.510 0.012 0.000 1.272 130 N CA 0.009 53.071 53.050 0.020 0.000 0.928 130 N CB 0.781 39.276 38.487 0.014 0.000 1.158 130 N HN 0.187 nan 8.380 nan 0.000 0.463 131 V N 1.100 121.016 119.914 0.003 0.000 2.655 131 V HA 0.109 4.229 4.120 0.000 0.000 0.300 131 V C 0.131 176.205 176.094 -0.034 0.000 1.044 131 V CA -0.087 62.207 62.300 -0.010 0.000 1.095 131 V CB 0.600 32.431 31.823 0.013 0.000 0.952 131 V HN 0.259 nan 8.190 nan 0.000 0.485 132 V N 3.982 123.836 119.914 -0.099 0.000 2.540 132 V HA 0.394 4.514 4.120 0.000 0.000 0.302 132 V C -0.145 175.829 176.094 -0.200 0.000 1.035 132 V CA -0.818 61.383 62.300 -0.166 0.000 0.873 132 V CB 1.988 33.611 31.823 -0.333 0.000 0.992 132 V HN 0.913 nan 8.190 nan 0.000 0.428 133 N N 4.180 122.783 118.700 -0.162 0.000 2.457 133 N HA 0.457 5.197 4.740 0.000 0.000 0.250 133 N C -0.820 174.557 175.510 -0.221 0.000 0.982 133 N CA -0.310 52.626 53.050 -0.191 0.000 0.941 133 N CB 0.763 39.159 38.487 -0.152 0.000 1.120 133 N HN 0.617 nan 8.380 nan 0.000 0.505 134 I N 3.500 123.918 120.570 -0.253 0.000 2.291 134 I HA 0.169 4.340 4.170 0.000 0.000 0.290 134 I C 0.334 176.320 176.117 -0.218 0.000 1.050 134 I CA -0.819 60.346 61.300 -0.224 0.000 1.245 134 I CB 0.630 38.492 38.000 -0.230 0.000 1.405 134 I HN 0.170 nan 8.210 nan 0.000 0.478 135 K N 6.492 126.755 120.400 -0.229 0.000 2.412 135 K HA 0.074 4.394 4.320 0.000 0.000 0.284 135 K C 0.031 176.497 176.600 -0.223 0.000 1.046 135 K CA -0.117 56.013 56.287 -0.262 0.000 0.999 135 K CB 0.604 32.921 32.500 -0.305 0.000 0.941 135 K HN 0.470 nan 8.250 nan 0.000 0.474 136 K N 5.190 125.462 120.400 -0.213 0.000 2.378 136 K HA 0.090 4.411 4.320 0.000 0.000 0.288 136 K C -2.292 174.149 176.600 -0.265 0.000 1.057 136 K CA -1.404 54.755 56.287 -0.212 0.000 0.971 136 K CB 0.364 32.754 32.500 -0.183 0.000 0.975 136 K HN 0.155 nan 8.250 nan 0.000 0.475 137 P HA -0.097 nan 4.420 nan 0.000 0.267 137 P C -0.181 176.828 177.300 -0.485 0.000 1.200 137 P CA 0.037 62.788 63.100 -0.581 0.000 0.772 137 P CB 0.704 31.650 31.700 -1.257 0.000 0.855 138 Q N 2.272 121.910 119.800 -0.271 0.000 2.364 138 Q HA -0.160 4.181 4.340 0.000 0.000 0.209 138 Q C 0.788 176.778 176.000 -0.016 0.000 0.977 138 Q CA 1.680 57.442 55.803 -0.068 0.000 0.885 138 Q CB -0.749 28.046 28.738 0.093 0.000 0.941 138 Q HN 0.554 nan 8.270 nan 0.000 0.464 139 F N -1.105 118.875 119.950 0.051 0.000 2.727 139 F HA 0.415 4.943 4.527 0.000 0.000 0.302 139 F C 0.004 175.814 175.800 0.016 0.000 1.097 139 F CA -1.079 56.942 58.000 0.035 0.000 1.330 139 F CB 0.109 39.130 39.000 0.035 0.000 1.084 139 F HN -0.031 nan 8.300 nan 0.000 0.578 140 L N 1.946 123.034 121.223 -0.224 0.000 2.307 140 L HA 0.547 4.888 4.340 0.000 0.000 0.284 140 L C 0.350 177.171 176.870 -0.082 0.000 1.023 140 L CA -0.894 53.879 54.840 -0.112 0.000 0.810 140 L CB 1.389 43.315 42.059 -0.222 0.000 1.231 140 L HN 0.237 nan 8.230 nan 0.000 0.423 141 S N 5.211 120.892 115.700 -0.031 0.000 2.592 141 S HA 0.439 4.909 4.470 0.000 0.000 0.271 141 S C -1.768 172.791 174.600 -0.068 0.000 1.326 141 S CA -0.748 57.425 58.200 -0.045 0.000 1.024 141 S CB 0.749 63.938 63.200 -0.019 0.000 0.921 141 S HN 0.664 nan 8.310 nan 0.000 0.527 142 P HA -0.056 nan 4.420 nan 0.000 0.221 142 P C 1.281 178.542 177.300 -0.065 0.000 1.150 142 P CA 1.217 64.257 63.100 -0.100 0.000 0.800 142 P CB -0.290 31.331 31.700 -0.131 0.000 0.787 143 S N -1.646 114.027 115.700 -0.046 0.000 2.603 143 S HA 0.035 4.505 4.470 0.000 0.000 0.220 143 S C 1.565 176.156 174.600 -0.016 0.000 0.967 143 S CA 0.169 58.353 58.200 -0.027 0.000 0.920 143 S CB -0.543 62.645 63.200 -0.020 0.000 0.773 143 S HN 0.035 nan 8.310 nan 0.000 0.529 144 Q N -0.089 119.700 119.800 -0.019 0.000 2.247 144 Q HA 0.355 4.695 4.340 0.000 0.000 0.211 144 Q C 1.230 177.223 176.000 -0.012 0.000 0.861 144 Q CA -0.012 55.787 55.803 -0.006 0.000 0.949 144 Q CB -0.061 28.681 28.738 0.006 0.000 1.115 144 Q HN 0.533 nan 8.270 nan 0.000 0.507 145 M N 1.795 121.377 119.600 -0.031 0.000 2.267 145 M HA -0.193 4.288 4.480 0.000 0.000 0.263 145 M C 1.807 178.099 176.300 -0.015 0.000 1.063 145 M CA 1.632 56.910 55.300 -0.038 0.000 1.090 145 M CB -0.069 32.497 32.600 -0.058 0.000 1.392 145 M HN 0.153 nan 8.290 nan 0.000 0.422 146 K N -1.533 118.865 120.400 -0.003 0.000 2.280 146 K HA -0.121 4.199 4.320 0.000 0.000 0.202 146 K C 1.329 177.946 176.600 0.028 0.000 1.047 146 K CA 1.575 57.872 56.287 0.016 0.000 0.942 146 K CB -0.596 31.918 32.500 0.023 0.000 0.739 146 K HN 0.305 nan 8.250 nan 0.000 0.457 147 N N 1.299 120.014 118.700 0.024 0.000 2.216 147 N HA -0.035 4.706 4.740 0.000 0.000 0.183 147 N C 1.807 177.340 175.510 0.039 0.000 1.017 147 N CA 1.104 54.173 53.050 0.031 0.000 0.861 147 N CB -0.144 38.360 38.487 0.027 0.000 0.986 147 N HN 0.292 nan 8.380 nan 0.000 0.428 148 I N 0.097 120.693 120.570 0.044 0.000 2.286 148 I HA -0.142 4.028 4.170 0.000 0.000 0.245 148 I C 1.952 178.159 176.117 0.149 0.000 1.104 148 I CA 0.567 61.921 61.300 0.090 0.000 1.397 148 I CB -0.212 37.841 38.000 0.089 0.000 1.072 148 I HN -0.118 nan 8.210 nan 0.000 0.417 149 V N 1.047 120.994 119.914 0.054 0.000 2.407 149 V HA -0.303 3.818 4.120 0.000 0.000 0.248 149 V C 2.518 178.573 176.094 -0.065 0.000 1.055 149 V CA 2.134 64.404 62.300 -0.051 0.000 1.049 149 V CB -0.672 31.094 31.823 -0.095 0.000 0.662 149 V HN 0.512 nan 8.190 nan 0.000 0.455 150 E N 0.278 120.509 120.200 0.052 0.000 2.110 150 E HA -0.263 4.088 4.350 0.000 0.000 0.193 150 E C 2.236 178.887 176.600 0.086 0.000 0.988 150 E CA 1.416 57.883 56.400 0.111 0.000 0.804 150 E CB -0.025 29.725 29.700 0.083 0.000 0.745 150 E HN 0.605 nan 8.360 nan 0.000 0.458 151 K N -0.420 120.003 120.400 0.038 0.000 2.057 151 K HA -0.110 4.210 4.320 0.000 0.000 0.206 151 K C 1.995 178.540 176.600 -0.091 0.000 1.050 151 K CA 1.363 57.624 56.287 -0.043 0.000 0.935 151 K CB -0.220 32.214 32.500 -0.110 0.000 0.715 151 K HN 0.127 nan 8.250 nan 0.000 0.439 152 F N 0.670 120.578 119.950 -0.070 0.000 2.171 152 F HA -0.168 4.359 4.527 0.000 0.000 0.300 152 F C 2.205 177.990 175.800 -0.024 0.000 1.090 152 F CA 1.495 59.447 58.000 -0.080 0.000 1.293 152 F CB -0.337 38.571 39.000 -0.153 0.000 1.013 152 F HN 0.190 nan 8.300 nan 0.000 0.486 153 H N -1.455 117.716 119.070 0.168 0.000 2.357 153 H HA -0.178 4.379 4.556 0.000 0.000 0.301 153 H C 2.070 177.430 175.328 0.052 0.000 1.082 153 H CA 1.198 57.303 56.048 0.095 0.000 1.342 153 H CB -0.029 29.775 29.762 0.070 0.000 1.389 153 H HN 0.104 nan 8.280 nan 0.000 0.511 154 E N 1.093 121.388 120.200 0.159 0.000 2.204 154 E HA -0.103 4.247 4.350 0.000 0.000 0.195 154 E C 1.789 178.414 176.600 0.041 0.000 0.990 154 E CA 1.027 57.471 56.400 0.073 0.000 0.821 154 E CB -0.045 29.678 29.700 0.039 0.000 0.750 154 E HN 0.454 nan 8.360 nan 0.000 0.477 155 A N -0.814 122.022 122.820 0.027 0.000 2.275 155 A HA 0.454 4.774 4.320 0.000 0.000 0.212 155 A C 1.564 179.176 177.584 0.047 0.000 1.201 155 A CA 0.605 52.642 52.037 0.001 0.000 0.843 155 A CB -0.343 18.609 19.000 -0.080 0.000 0.873 155 A HN 0.484 nan 8.150 nan 0.000 0.492 156 G N -0.655 108.200 108.800 0.093 0.000 2.131 156 G HA2 -0.198 3.762 3.960 0.000 0.000 0.201 156 G HA3 -0.198 3.762 3.960 0.000 0.000 0.201 156 G C -0.292 174.683 174.900 0.124 0.000 1.000 156 G CA 0.123 45.281 45.100 0.097 0.000 0.680 156 G HN 0.605 nan 8.290 nan 0.000 0.514 157 N N 0.037 118.843 118.700 0.177 0.000 2.461 157 N HA 0.580 5.320 4.740 0.000 0.000 0.284 157 N C 0.859 176.483 175.510 0.190 0.000 1.049 157 N CA 0.290 53.445 53.050 0.175 0.000 0.889 157 N CB 1.302 39.905 38.487 0.193 0.000 1.365 157 N HN 0.364 nan 8.380 nan 0.000 0.499 158 G N 2.137 111.041 108.800 0.173 0.000 3.324 158 G HA2 0.077 4.037 3.960 0.000 0.000 0.251 158 G HA3 0.077 4.037 3.960 0.000 0.000 0.251 158 G C -0.027 174.928 174.900 0.092 0.000 1.072 158 G CA -0.203 45.031 45.100 0.222 0.000 0.787 158 G HN 0.426 nan 8.290 nan 0.000 0.537 159 K N 1.544 121.961 120.400 0.029 0.000 2.333 159 K HA 0.413 4.733 4.320 0.000 0.000 0.241 159 K C -0.804 175.749 176.600 -0.079 0.000 1.193 159 K CA -0.023 56.260 56.287 -0.006 0.000 1.142 159 K CB 0.478 32.982 32.500 0.008 0.000 1.731 159 K HN 0.170 nan 8.250 nan 0.000 0.344 160 L N 2.917 124.073 121.223 -0.112 0.000 2.346 160 L HA 0.569 4.910 4.340 0.000 0.000 0.276 160 L C -0.255 176.527 176.870 -0.145 0.000 1.006 160 L CA -1.044 53.664 54.840 -0.219 0.000 0.817 160 L CB 1.564 43.423 42.059 -0.334 0.000 1.272 160 L HN 0.248 nan 8.230 nan 0.000 0.421 161 I N 3.590 124.063 120.570 -0.162 0.000 2.412 161 I HA 0.388 4.558 4.170 0.000 0.000 0.296 161 I C -0.516 175.503 176.117 -0.165 0.000 0.987 161 I CA -0.531 60.693 61.300 -0.127 0.000 1.180 161 I CB 1.691 39.617 38.000 -0.122 0.000 1.340 161 I HN 0.353 nan 8.210 nan 0.000 0.455 162 L N 5.854 127.006 121.223 -0.119 0.000 2.265 162 L HA 0.431 4.771 4.340 0.000 0.000 0.289 162 L C -0.558 176.252 176.870 -0.100 0.000 1.033 162 L CA -0.418 54.353 54.840 -0.114 0.000 0.814 162 L CB 1.419 43.435 42.059 -0.071 0.000 1.203 162 L HN 0.634 nan 8.230 nan 0.000 0.423 163 C N 3.626 122.836 119.300 -0.150 0.000 2.271 163 C HA 0.394 4.854 4.460 0.000 0.000 0.323 163 C C 0.350 175.272 174.990 -0.113 0.000 1.245 163 C CA -0.580 58.341 59.018 -0.163 0.000 1.548 163 C CB 0.618 28.154 27.740 -0.339 0.000 2.214 163 C HN 0.848 nan 8.230 nan 0.000 0.477 164 E N 3.589 123.809 120.200 0.033 0.000 2.360 164 E HA 0.376 4.726 4.350 0.000 0.000 0.269 164 E C 0.600 177.265 176.600 0.108 0.000 1.022 164 E CA 0.266 56.694 56.400 0.046 0.000 0.887 164 E CB 0.493 30.243 29.700 0.082 0.000 0.990 164 E HN 0.746 nan 8.360 nan 0.000 0.426 165 R N 2.566 123.077 120.500 0.019 0.000 2.544 165 R HA 0.456 4.796 4.340 0.000 0.000 0.426 165 R C 0.047 176.378 176.300 0.052 0.000 0.943 165 R CA -0.140 55.980 56.100 0.033 0.000 1.162 165 R CB 0.063 30.311 30.300 -0.086 0.000 1.588 165 R HN 0.687 nan 8.270 nan 0.000 0.563 166 G N -0.127 108.700 108.800 0.044 0.000 2.629 166 G HA2 0.006 3.967 3.960 0.000 0.000 0.686 166 G HA3 0.006 3.967 3.960 0.000 0.000 0.686 166 G C -0.967 173.923 174.900 -0.017 0.000 1.232 166 G CA -0.482 44.634 45.100 0.027 0.000 0.803 166 G HN 0.176 nan 8.290 nan 0.000 0.638 167 S N -0.467 115.226 115.700 -0.012 0.000 2.500 167 S HA 0.713 5.183 4.470 0.000 0.000 0.301 167 S C 0.492 175.142 174.600 0.083 0.000 1.092 167 S CA 0.218 58.422 58.200 0.007 0.000 1.030 167 S CB 1.730 64.912 63.200 -0.029 0.000 1.031 167 S HN 1.787 nan 8.310 nan 0.000 0.483 168 S N 2.119 117.892 115.700 0.121 0.000 2.626 168 S HA 0.116 4.586 4.470 0.000 0.000 0.303 168 S C -0.824 173.918 174.600 0.237 0.000 1.256 168 S CA 0.216 58.519 58.200 0.171 0.000 1.069 168 S CB -0.390 62.910 63.200 0.167 0.000 0.807 168 S HN 0.510 nan 8.310 nan 0.000 0.500 169 F N 6.147 126.114 119.950 0.029 0.000 2.810 169 F HA 0.551 5.078 4.527 0.000 0.000 0.373 169 F C 0.589 176.382 175.800 -0.012 0.000 1.174 169 F CA 0.438 58.440 58.000 0.004 0.000 1.141 169 F CB 0.452 39.458 39.000 0.011 0.000 1.420 169 F HN 1.041 nan 8.300 nan 0.000 0.518 170 G N 3.198 111.826 108.800 -0.287 0.000 2.552 170 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 170 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 170 G C -1.187 173.610 174.900 -0.172 0.000 1.234 170 G CA -0.134 44.751 45.100 -0.358 0.000 0.944 170 G HN 0.526 nan 8.290 nan 0.000 0.568 171 Y N 2.083 122.355 120.300 -0.047 0.000 2.313 171 Y HA 0.453 5.004 4.550 0.000 0.000 0.332 171 Y C 1.138 177.050 175.900 0.020 0.000 1.071 171 Y CA -0.197 57.899 58.100 -0.006 0.000 1.169 171 Y CB 1.074 39.525 38.460 -0.014 0.000 1.192 171 Y HN 0.619 nan 8.280 nan 0.000 0.487 172 D N 0.929 121.459 120.400 0.218 0.000 2.945 172 D HA -0.234 4.406 4.640 0.000 0.000 0.225 172 D C -0.875 175.509 176.300 0.140 0.000 1.158 172 D CA 0.809 54.898 54.000 0.149 0.000 0.805 172 D CB -1.092 39.777 40.800 0.115 0.000 1.098 172 D HN 0.477 nan 8.370 nan 0.000 0.426 173 N N -0.374 118.422 118.700 0.160 0.000 2.329 173 N HA 0.647 5.387 4.740 0.000 0.000 0.282 173 N C -0.526 175.108 175.510 0.207 0.000 1.198 173 N CA -0.425 52.733 53.050 0.180 0.000 0.790 173 N CB 1.766 40.381 38.487 0.213 0.000 1.579 173 N HN -0.032 nan 8.380 nan 0.000 0.475 174 L N 0.591 121.920 121.223 0.177 0.000 2.341 174 L HA 0.767 5.107 4.340 0.000 0.000 0.267 174 L C -0.650 176.260 176.870 0.066 0.000 1.009 174 L CA -1.058 53.865 54.840 0.138 0.000 0.819 174 L CB 2.159 44.280 42.059 0.102 0.000 1.323 174 L HN 0.070 nan 8.230 nan 0.000 0.425 175 V N 1.705 121.601 119.914 -0.030 0.000 2.876 175 V HA 0.427 4.547 4.120 0.000 0.000 0.312 175 V C -0.483 175.545 176.094 -0.109 0.000 1.085 175 V CA -0.722 61.479 62.300 -0.165 0.000 0.945 175 V CB 2.701 34.222 31.823 -0.503 0.000 1.017 175 V HN 0.389 nan 8.190 nan 0.000 0.428 176 V N 2.545 122.410 119.914 -0.081 0.000 2.350 176 V HA 0.314 4.434 4.120 0.000 0.000 0.276 176 V C -0.224 175.769 176.094 -0.168 0.000 1.028 176 V CA -0.398 61.848 62.300 -0.089 0.000 0.860 176 V CB 1.450 33.289 31.823 0.027 0.000 0.990 176 V HN 0.907 nan 8.190 nan 0.000 0.453 177 D N 5.519 125.779 120.400 -0.232 0.000 2.365 177 D HA 0.187 4.827 4.640 0.000 0.000 0.237 177 D C 1.006 177.133 176.300 -0.289 0.000 1.190 177 D CA -0.334 53.531 54.000 -0.225 0.000 0.867 177 D CB 1.141 41.821 40.800 -0.200 0.000 1.050 177 D HN 0.333 nan 8.370 nan 0.000 0.491 178 M N 3.361 122.865 119.600 -0.160 0.000 2.549 178 M HA -0.066 4.414 4.480 0.000 0.000 0.260 178 M C 1.525 177.820 176.300 -0.009 0.000 1.076 178 M CA 0.628 55.907 55.300 -0.035 0.000 1.090 178 M CB -0.210 32.409 32.600 0.031 0.000 1.418 178 M HN 0.520 nan 8.290 nan 0.000 0.486 179 L N -1.049 120.121 121.223 -0.089 0.000 2.418 179 L HA 0.019 4.359 4.340 0.000 0.000 0.218 179 L C 2.487 179.290 176.870 -0.111 0.000 1.125 179 L CA 0.445 55.248 54.840 -0.063 0.000 0.835 179 L CB -0.895 41.128 42.059 -0.059 0.000 0.953 179 L HN 0.322 nan 8.230 nan 0.000 0.454 180 G N 0.005 108.653 108.800 -0.252 0.000 2.432 180 G HA2 -0.240 3.721 3.960 0.000 0.000 0.219 180 G HA3 -0.240 3.721 3.960 0.000 0.000 0.219 180 G C 1.391 176.133 174.900 -0.263 0.000 1.135 180 G CA 0.347 45.269 45.100 -0.297 0.000 0.767 180 G HN 0.224 nan 8.290 nan 0.000 0.550 181 F N 1.345 121.226 119.950 -0.116 0.000 2.095 181 F HA -0.038 4.489 4.527 0.000 0.000 0.298 181 F C 2.946 178.702 175.800 -0.073 0.000 1.104 181 F CA 1.004 58.939 58.000 -0.108 0.000 1.232 181 F CB -0.426 38.493 39.000 -0.134 0.000 0.987 181 F HN 0.201 nan 8.300 nan 0.000 0.475 182 G N -0.324 108.548 108.800 0.120 0.000 2.408 182 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 182 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 182 G C 1.715 176.627 174.900 0.020 0.000 1.150 182 G CA 0.938 46.072 45.100 0.056 0.000 0.776 182 G HN 0.234 nan 8.290 nan 0.000 0.542 183 V N 1.164 121.074 119.914 -0.007 0.000 2.343 183 V HA -0.220 3.900 4.120 0.000 0.000 0.247 183 V C 2.909 178.994 176.094 -0.016 0.000 1.051 183 V CA 2.051 64.338 62.300 -0.021 0.000 1.036 183 V CB -0.387 31.407 31.823 -0.047 0.000 0.654 183 V HN 0.380 nan 8.190 nan 0.000 0.451 184 M N -0.810 118.778 119.600 -0.020 0.000 2.175 184 M HA -0.190 4.291 4.480 0.000 0.000 0.264 184 M C 2.282 178.588 176.300 0.010 0.000 1.063 184 M CA 1.779 57.071 55.300 -0.012 0.000 1.119 184 M CB -0.503 32.085 32.600 -0.020 0.000 1.377 184 M HN 0.240 nan 8.290 nan 0.000 0.415 185 K N 0.114 120.530 120.400 0.026 0.000 2.057 185 K HA -0.197 4.124 4.320 0.000 0.000 0.207 185 K C 2.000 178.612 176.600 0.020 0.000 1.049 185 K CA 1.429 57.732 56.287 0.028 0.000 0.931 185 K CB -0.128 32.392 32.500 0.033 0.000 0.714 185 K HN 0.389 nan 8.250 nan 0.000 0.440 186 Q N -0.517 119.292 119.800 0.015 0.000 2.245 186 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 186 Q C 1.770 177.777 176.000 0.013 0.000 0.955 186 Q CA 1.591 57.401 55.803 0.012 0.000 0.870 186 Q CB 0.421 29.164 28.738 0.007 0.000 0.945 186 Q HN 0.424 nan 8.270 nan 0.000 0.461 187 T N -4.343 110.217 114.554 0.011 0.000 3.022 187 T HA 0.103 4.453 4.350 0.000 0.000 0.250 187 T C 1.164 175.878 174.700 0.024 0.000 1.060 187 T CA -0.105 62.003 62.100 0.013 0.000 1.013 187 T CB 0.133 69.004 68.868 0.005 0.000 0.982 187 T HN 0.134 nan 8.240 nan 0.000 0.508 188 C N 1.900 121.215 119.300 0.025 0.000 2.849 188 C HA 0.749 5.209 4.460 0.000 0.000 0.271 188 C C 1.811 176.834 174.990 0.055 0.000 1.519 188 C CA -0.702 58.340 59.018 0.039 0.000 1.783 188 C CB -0.993 26.755 27.740 0.014 0.000 2.869 188 C HN 0.842 nan 8.230 nan 0.000 0.527 189 G N 2.667 111.495 108.800 0.047 0.000 2.221 189 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 189 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 189 G C 0.344 175.267 174.900 0.039 0.000 1.041 189 G CA 0.720 45.848 45.100 0.046 0.000 0.807 189 G HN 0.703 nan 8.290 nan 0.000 0.502 190 N N -2.012 116.707 118.700 0.031 0.000 2.721 190 N HA -0.181 4.559 4.740 0.000 0.000 0.249 190 N C 0.598 176.126 175.510 0.030 0.000 1.072 190 N CA 1.310 54.377 53.050 0.028 0.000 0.710 190 N CB -1.287 37.215 38.487 0.024 0.000 0.993 190 N HN 0.861 nan 8.380 nan 0.000 0.547 191 L N -0.101 121.140 121.223 0.030 0.000 2.483 191 L HA 0.232 4.572 4.340 0.000 0.000 0.275 191 L C -1.383 175.499 176.870 0.019 0.000 1.220 191 L CA -1.455 53.398 54.840 0.021 0.000 0.833 191 L CB 0.039 42.101 42.059 0.004 0.000 1.102 191 L HN 0.079 nan 8.230 nan 0.000 0.490 192 P HA -0.016 nan 4.420 nan 0.000 0.261 192 P C -0.903 176.410 177.300 0.021 0.000 1.183 192 P CA 0.168 63.289 63.100 0.035 0.000 0.761 192 P CB 0.425 32.156 31.700 0.052 0.000 0.785 193 V N 5.634 125.572 119.914 0.039 0.000 2.459 193 V HA 0.516 4.637 4.120 0.000 0.000 0.295 193 V C 0.542 176.674 176.094 0.062 0.000 1.029 193 V CA -0.490 61.842 62.300 0.053 0.000 0.874 193 V CB 1.235 33.119 31.823 0.102 0.000 0.985 193 V HN 0.428 nan 8.190 nan 0.000 0.438 194 I N 1.082 121.689 120.570 0.062 0.000 3.108 194 I HA 0.733 4.903 4.170 0.000 0.000 0.312 194 I C -1.668 174.583 176.117 0.222 0.000 1.095 194 I CA -0.851 60.506 61.300 0.095 0.000 1.000 194 I CB 2.536 40.518 38.000 -0.030 0.000 1.229 194 I HN 0.449 nan 8.210 nan 0.000 0.454 195 F N 3.163 123.154 119.950 0.068 0.000 2.460 195 F HA 0.433 4.960 4.527 0.000 0.000 0.341 195 F C -0.716 175.155 175.800 0.120 0.000 1.130 195 F CA -1.341 56.734 58.000 0.126 0.000 0.962 195 F CB 1.088 40.150 39.000 0.103 0.000 1.171 195 F HN 0.550 nan 8.300 nan 0.000 0.436 196 D N 5.592 126.013 120.400 0.035 0.000 2.453 196 D HA 0.065 4.706 4.640 0.000 0.000 0.223 196 D C 0.869 176.916 176.300 -0.421 0.000 1.183 196 D CA 0.267 54.183 54.000 -0.141 0.000 0.933 196 D CB 1.082 41.712 40.800 -0.285 0.000 1.038 196 D HN 0.462 nan 8.370 nan 0.000 0.513 197 V N 3.739 123.276 119.914 -0.628 0.000 2.548 197 V HA -0.163 3.957 4.120 0.000 0.000 0.249 197 V C 1.849 177.773 176.094 -0.282 0.000 1.055 197 V CA 2.010 63.888 62.300 -0.705 0.000 1.065 197 V CB -0.201 31.290 31.823 -0.553 0.000 0.681 197 V HN 0.591 nan 8.190 nan 0.000 0.462 198 T N -0.240 114.191 114.554 -0.205 0.000 2.674 198 T HA -0.218 4.132 4.350 0.000 0.000 0.265 198 T C 1.607 176.151 174.700 -0.259 0.000 1.039 198 T CA 2.399 64.355 62.100 -0.240 0.000 1.150 198 T CB -0.442 68.236 68.868 -0.317 0.000 0.864 198 T HN 0.747 nan 8.240 nan 0.000 0.427 199 H N 0.445 119.497 119.070 -0.030 0.000 2.495 199 H HA 0.171 4.727 4.556 0.000 0.000 0.287 199 H C 2.495 177.811 175.328 -0.020 0.000 1.033 199 H CA 0.889 56.918 56.048 -0.031 0.000 1.307 199 H CB -0.015 29.709 29.762 -0.064 0.000 1.401 199 H HN 0.191 nan 8.280 nan 0.000 0.555 200 S N 0.190 115.915 115.700 0.042 0.000 2.447 200 S HA -0.048 4.422 4.470 0.000 0.000 0.233 200 S C 1.627 176.267 174.600 0.068 0.000 1.006 200 S CA 0.680 58.927 58.200 0.078 0.000 0.957 200 S CB -0.005 63.275 63.200 0.133 0.000 0.773 200 S HN 0.339 nan 8.310 nan 0.000 0.507 201 L N 1.023 122.264 121.223 0.029 0.000 2.591 201 L HA 0.149 4.489 4.340 0.000 0.000 0.228 201 L C 0.638 177.535 176.870 0.046 0.000 1.133 201 L CA 0.119 54.980 54.840 0.034 0.000 0.880 201 L CB -0.164 41.899 42.059 0.006 0.000 1.033 201 L HN 0.227 nan 8.230 nan 0.000 0.450 202 Q N 0.513 120.349 119.800 0.061 0.000 2.352 202 Q HA 0.258 4.598 4.340 0.000 0.000 0.260 202 Q C 0.003 176.053 176.000 0.083 0.000 0.976 202 Q CA 0.440 56.287 55.803 0.073 0.000 0.881 202 Q CB 1.071 29.868 28.738 0.098 0.000 1.235 202 Q HN 0.238 nan 8.270 nan 0.000 0.419 215 R N 2.021 122.537 120.500 0.028 0.000 2.134 215 R HA -0.087 4.253 4.340 0.000 0.000 0.248 215 R C 1.917 178.237 176.300 0.033 0.000 1.143 215 R CA 2.634 58.747 56.100 0.021 0.000 0.957 215 R CB -0.640 29.669 30.300 0.015 0.000 0.867 215 R HN 0.400 nan 8.270 nan 0.000 0.441 216 A N 0.148 122.990 122.820 0.036 0.000 2.131 216 A HA -0.162 4.159 4.320 0.000 0.000 0.220 216 A C 1.581 179.196 177.584 0.051 0.000 1.158 216 A CA 1.566 53.628 52.037 0.042 0.000 0.665 216 A CB -0.278 18.743 19.000 0.036 0.000 0.795 216 A HN 0.652 nan 8.150 nan 0.000 0.460 217 Q N -1.218 118.614 119.800 0.053 0.000 2.247 217 Q HA 0.365 4.705 4.340 0.000 0.000 0.204 217 Q C 1.818 177.866 176.000 0.081 0.000 0.872 217 Q CA 0.323 56.162 55.803 0.059 0.000 0.951 217 Q CB 0.195 28.964 28.738 0.052 0.000 1.099 217 Q HN 0.622 nan 8.270 nan 0.000 0.501 218 A N 1.108 123.989 122.820 0.102 0.000 1.933 218 A HA -0.165 4.155 4.320 0.000 0.000 0.218 218 A C 1.980 179.710 177.584 0.243 0.000 1.175 218 A CA 1.049 53.174 52.037 0.146 0.000 0.628 218 A CB -0.258 18.816 19.000 0.123 0.000 0.814 218 A HN 0.364 nan 8.150 nan 0.000 0.444 219 L N -0.246 121.110 121.223 0.222 0.000 2.072 219 L HA -0.073 4.267 4.340 0.000 0.000 0.205 219 L C 1.579 178.430 176.870 -0.031 0.000 1.079 219 L CA 2.243 57.095 54.840 0.021 0.000 0.752 219 L CB -0.559 41.451 42.059 -0.082 0.000 0.906 219 L HN 0.272 nan 8.230 nan 0.000 0.436 220 D N -0.562 119.849 120.400 0.018 0.000 2.117 220 D HA -0.186 4.454 4.640 0.000 0.000 0.197 220 D C 2.144 178.477 176.300 0.055 0.000 0.987 220 D CA 1.347 55.356 54.000 0.016 0.000 0.829 220 D CB -0.156 40.659 40.800 0.025 0.000 0.961 220 D HN 0.273 nan 8.370 nan 0.000 0.460 221 L N 0.641 121.927 121.223 0.105 0.000 2.093 221 L HA 0.008 4.348 4.340 0.000 0.000 0.208 221 L C 2.074 179.124 176.870 0.301 0.000 1.085 221 L CA 1.471 56.427 54.840 0.193 0.000 0.755 221 L CB -0.732 41.448 42.059 0.202 0.000 0.904 221 L HN -0.039 nan 8.230 nan 0.000 0.435 222 A N -0.788 122.153 122.820 0.202 0.000 1.898 222 A HA -0.116 4.204 4.320 0.000 0.000 0.216 222 A C 2.230 179.868 177.584 0.090 0.000 1.181 222 A CA 1.644 53.801 52.037 0.201 0.000 0.620 222 A CB -0.751 18.349 19.000 0.165 0.000 0.819 222 A HN 0.459 nan 8.150 nan 0.000 0.442 223 L N -0.694 120.516 121.223 -0.021 0.000 2.046 223 L HA -0.202 4.138 4.340 0.000 0.000 0.208 223 L C 3.086 179.932 176.870 -0.040 0.000 1.077 223 L CA 1.115 55.909 54.840 -0.077 0.000 0.747 223 L CB -0.558 41.441 42.059 -0.101 0.000 0.896 223 L HN 0.431 nan 8.230 nan 0.000 0.432 224 A N 0.263 123.090 122.820 0.012 0.000 1.902 224 A HA -0.107 4.214 4.320 0.000 0.000 0.217 224 A C 2.409 179.961 177.584 -0.054 0.000 1.181 224 A CA 1.710 53.745 52.037 -0.004 0.000 0.623 224 A CB -1.213 17.805 19.000 0.031 0.000 0.818 224 A HN 0.438 nan 8.150 nan 0.000 0.443 225 G N -0.934 107.839 108.800 -0.045 0.000 2.402 225 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 225 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 225 G C 1.424 176.076 174.900 -0.412 0.000 1.162 225 G CA 1.186 46.072 45.100 -0.357 0.000 0.777 225 G HN 0.340 nan 8.290 nan 0.000 0.539 226 M N 1.315 120.798 119.600 -0.194 0.000 2.374 226 M HA 0.164 4.645 4.480 0.000 0.000 0.264 226 M C 2.820 179.004 176.300 -0.194 0.000 1.067 226 M CA 0.594 55.764 55.300 -0.217 0.000 1.103 226 M CB -1.097 31.374 32.600 -0.215 0.000 1.402 226 M HN 0.300 nan 8.290 nan 0.000 0.444 227 A N 0.389 123.114 122.820 -0.159 0.000 2.125 227 A HA -0.097 4.223 4.320 0.000 0.000 0.219 227 A C 2.134 179.645 177.584 -0.121 0.000 1.156 227 A CA 1.922 53.889 52.037 -0.117 0.000 0.671 227 A CB -1.002 17.947 19.000 -0.084 0.000 0.794 227 A HN 0.601 nan 8.150 nan 0.000 0.459 228 T N -4.134 110.309 114.554 -0.185 0.000 3.107 228 T HA 0.259 4.609 4.350 0.000 0.000 0.249 228 T C 0.514 175.122 174.700 -0.153 0.000 1.096 228 T CA 0.358 62.363 62.100 -0.157 0.000 1.012 228 T CB -0.326 68.445 68.868 -0.162 0.000 0.977 228 T HN 0.528 nan 8.240 nan 0.000 0.527 229 R N 0.209 120.612 120.500 -0.161 0.000 2.239 229 R HA -0.077 4.263 4.340 0.000 0.000 0.360 229 R C -1.535 174.704 176.300 -0.102 0.000 1.049 229 R CA 0.010 56.050 56.100 -0.100 0.000 0.712 229 R CB -1.700 28.568 30.300 -0.053 0.000 2.257 229 R HN 0.545 nan 8.270 nan 0.000 0.472 230 L N 2.191 123.353 121.223 -0.102 0.000 2.323 230 L HA 0.620 4.960 4.340 0.000 0.000 0.265 230 L C 1.419 178.314 176.870 0.041 0.000 1.012 230 L CA -0.283 54.508 54.840 -0.081 0.000 0.820 230 L CB 1.782 43.728 42.059 -0.188 0.000 1.334 230 L HN 0.576 nan 8.230 nan 0.000 0.427 231 A N 1.265 124.132 122.820 0.078 0.000 2.014 231 A HA 0.373 4.694 4.320 0.000 0.000 0.218 231 A C 0.829 178.571 177.584 0.262 0.000 1.163 231 A CA 1.241 53.367 52.037 0.147 0.000 0.652 231 A CB -0.203 18.874 19.000 0.128 0.000 0.808 231 A HN 0.847 nan 8.150 nan 0.000 0.449 232 G N -2.078 106.894 108.800 0.287 0.000 2.632 232 G HA2 0.495 4.455 3.960 0.000 0.000 0.292 232 G HA3 0.495 4.455 3.960 0.000 0.000 0.292 232 G C -1.849 173.295 174.900 0.407 0.000 1.465 232 G CA -0.456 44.920 45.100 0.461 0.000 0.824 232 G HN 0.541 nan 8.290 nan 0.000 0.509 233 L N 0.423 121.975 121.223 0.549 0.000 2.346 233 L HA 0.903 5.243 4.340 0.000 0.000 0.276 233 L C -1.501 175.653 176.870 0.474 0.000 1.006 233 L CA -1.100 53.990 54.840 0.417 0.000 0.817 233 L CB 1.725 43.978 42.059 0.324 0.000 1.272 233 L HN 0.525 nan 8.230 nan 0.000 0.421 234 F N 7.005 127.041 119.950 0.144 0.000 2.477 234 F HA 0.719 5.246 4.527 0.000 0.000 0.335 234 F C -1.375 174.434 175.800 0.015 0.000 1.130 234 F CA -0.751 57.305 58.000 0.094 0.000 0.948 234 F CB 1.314 40.297 39.000 -0.028 0.000 1.154 234 F HN 0.502 nan 8.300 nan 0.000 0.439 235 L N 2.585 123.788 121.223 -0.034 0.000 2.622 235 L HA 0.645 4.986 4.340 0.000 0.000 0.258 235 L C -1.839 174.955 176.870 -0.127 0.000 0.996 235 L CA -0.899 53.915 54.840 -0.042 0.000 0.858 235 L CB 2.098 44.134 42.059 -0.038 0.000 1.449 235 L HN 0.520 nan 8.230 nan 0.000 0.411 236 E N 0.628 120.767 120.200 -0.102 0.000 2.227 236 E HA 0.808 5.158 4.350 0.000 0.000 0.268 236 E C -1.112 175.483 176.600 -0.009 0.000 0.907 236 E CA -0.905 55.460 56.400 -0.059 0.000 0.786 236 E CB 2.143 31.792 29.700 -0.086 0.000 1.191 236 E HN 0.726 nan 8.360 nan 0.000 0.411 237 S N 0.512 116.270 115.700 0.097 0.000 2.634 237 S HA 0.509 4.980 4.470 0.000 0.000 0.296 237 S C -1.434 173.264 174.600 0.164 0.000 1.104 237 S CA -0.689 57.559 58.200 0.080 0.000 0.920 237 S CB 1.296 64.533 63.200 0.063 0.000 1.111 237 S HN 0.477 nan 8.310 nan 0.000 0.493 238 H N 1.260 120.328 119.070 -0.004 0.000 2.806 238 H HA 0.559 5.115 4.556 0.000 0.000 0.367 238 H C -2.737 172.590 175.328 -0.002 0.000 1.136 238 H CA -1.416 54.640 56.048 0.012 0.000 1.178 238 H CB 1.704 31.472 29.762 0.010 0.000 1.718 238 H HN 0.294 nan 8.280 nan 0.000 0.540 247 E N -0.771 119.427 120.200 -0.004 0.000 2.357 247 E HA 0.173 4.523 4.350 0.000 0.000 0.275 247 E C 0.069 176.681 176.600 0.020 0.000 1.208 247 E CA -0.080 56.323 56.400 0.004 0.000 0.929 247 E CB 0.444 30.125 29.700 -0.032 0.000 1.283 247 E HN 0.402 nan 8.360 nan 0.000 0.411 248 G N 0.058 108.877 108.800 0.031 0.000 3.448 248 G HA2 0.402 4.362 3.960 0.000 0.000 0.261 248 G HA3 0.402 4.362 3.960 0.000 0.000 0.261 248 G C 0.645 175.555 174.900 0.018 0.000 1.173 248 G CA 0.676 45.796 45.100 0.033 0.000 0.835 248 G HN 0.912 nan 8.290 nan 0.000 0.534 249 A N -0.563 122.257 122.820 0.000 0.000 3.568 249 A HA -0.132 4.188 4.320 0.000 0.000 0.216 249 A C 1.589 179.170 177.584 -0.006 0.000 1.313 249 A CA 1.170 53.207 52.037 -0.000 0.000 1.112 249 A CB -1.989 17.019 19.000 0.014 0.000 1.102 249 A HN 1.359 nan 8.150 nan 0.000 0.791 250 S N -1.078 114.606 115.700 -0.027 0.000 2.559 250 S HA 0.654 5.125 4.470 0.000 0.000 0.226 250 S C 0.886 175.447 174.600 -0.066 0.000 1.000 250 S CA 0.997 59.173 58.200 -0.040 0.000 0.948 250 S CB 0.081 63.252 63.200 -0.048 0.000 0.870 250 S HN 2.155 nan 8.310 nan 0.000 0.497 251 A N 2.127 124.910 122.820 -0.062 0.000 2.498 251 A HA 0.492 4.812 4.320 0.000 0.000 0.239 251 A C 0.068 177.617 177.584 -0.057 0.000 1.068 251 A CA -0.328 51.673 52.037 -0.061 0.000 0.766 251 A CB -0.163 18.829 19.000 -0.014 0.000 1.003 251 A HN 0.539 nan 8.150 nan 0.000 0.497 252 L N 4.215 125.371 121.223 -0.112 0.000 2.410 252 L HA 0.369 4.709 4.340 0.000 0.000 0.273 252 L C -2.118 174.691 176.870 -0.101 0.000 1.152 252 L CA -1.564 53.179 54.840 -0.161 0.000 0.855 252 L CB 0.408 42.266 42.059 -0.334 0.000 1.129 252 L HN 0.381 nan 8.230 nan 0.000 0.463 253 P HA -0.053 nan 4.420 nan 0.000 0.262 253 P C 0.513 177.715 177.300 -0.164 0.000 1.199 253 P CA -0.047 63.006 63.100 -0.079 0.000 0.763 253 P CB 0.529 32.190 31.700 -0.065 0.000 0.790 254 L N 5.327 126.484 121.223 -0.110 0.000 2.081 254 L HA -0.221 4.120 4.340 0.000 0.000 0.212 254 L C 2.144 178.923 176.870 -0.152 0.000 1.080 254 L CA 2.153 56.897 54.840 -0.160 0.000 0.754 254 L CB -1.369 40.582 42.059 -0.180 0.000 0.893 254 L HN 0.556 nan 8.230 nan 0.000 0.433 255 H N -2.643 116.341 119.070 -0.143 0.000 2.545 255 H HA -0.009 4.547 4.556 0.000 0.000 0.282 255 H C 1.598 176.925 175.328 -0.003 0.000 1.020 255 H CA 1.141 57.136 56.048 -0.089 0.000 1.243 255 H CB -0.449 29.259 29.762 -0.091 0.000 1.377 255 H HN 0.410 nan 8.280 nan 0.000 0.581 256 L N 0.231 121.143 121.223 -0.518 0.000 2.592 256 L HA 0.090 4.431 4.340 0.000 0.000 0.227 256 L C 1.715 178.519 176.870 -0.110 0.000 1.127 256 L CA -0.059 54.566 54.840 -0.358 0.000 0.884 256 L CB 0.033 41.858 42.059 -0.391 0.000 1.065 256 L HN 0.308 nan 8.230 nan 0.000 0.457 257 L N 0.341 121.501 121.223 -0.105 0.000 2.046 257 L HA -0.203 4.137 4.340 0.000 0.000 0.208 257 L C 2.370 179.240 176.870 0.001 0.000 1.077 257 L CA 1.865 56.648 54.840 -0.097 0.000 0.747 257 L CB -0.225 41.691 42.059 -0.238 0.000 0.896 257 L HN 0.264 nan 8.230 nan 0.000 0.432 258 E N -0.931 119.259 120.200 -0.016 0.000 2.072 258 E HA -0.237 4.114 4.350 0.000 0.000 0.191 258 E C 1.685 178.306 176.600 0.035 0.000 0.985 258 E CA 1.429 57.819 56.400 -0.016 0.000 0.801 258 E CB -0.057 29.623 29.700 -0.033 0.000 0.750 258 E HN 0.558 nan 8.360 nan 0.000 0.452 259 D N -0.326 120.102 120.400 0.046 0.000 2.149 259 D HA -0.129 4.511 4.640 0.000 0.000 0.201 259 D C 1.688 178.031 176.300 0.071 0.000 0.972 259 D CA 0.585 54.611 54.000 0.045 0.000 0.835 259 D CB -0.184 40.637 40.800 0.035 0.000 0.966 259 D HN 0.194 nan 8.370 nan 0.000 0.476 260 F N 1.508 121.433 119.950 -0.042 0.000 2.075 260 F HA -0.156 4.371 4.527 0.000 0.000 0.297 260 F C 2.226 178.023 175.800 -0.005 0.000 1.113 260 F CA 1.245 59.227 58.000 -0.031 0.000 1.218 260 F CB -0.187 38.788 39.000 -0.042 0.000 0.984 260 F HN -0.139 nan 8.300 nan 0.000 0.472 261 L N -0.232 121.152 121.223 0.268 0.000 2.217 261 L HA -0.178 4.162 4.340 0.000 0.000 0.211 261 L C 2.374 179.305 176.870 0.101 0.000 1.107 261 L CA 0.773 55.742 54.840 0.214 0.000 0.783 261 L CB -0.620 41.579 42.059 0.233 0.000 0.919 261 L HN 0.219 nan 8.230 nan 0.000 0.442 262 I N -0.380 120.218 120.570 0.048 0.000 2.194 262 I HA -0.306 3.865 4.170 0.000 0.000 0.246 262 I C 2.717 178.823 176.117 -0.019 0.000 1.093 262 I CA 1.119 62.430 61.300 0.018 0.000 1.355 262 I CB -0.243 37.759 38.000 0.005 0.000 1.046 262 I HN 0.279 nan 8.210 nan 0.000 0.413 263 R N 0.357 120.808 120.500 -0.081 0.000 2.073 263 R HA -0.029 4.311 4.340 0.000 0.000 0.229 263 R C 2.131 178.331 176.300 -0.167 0.000 1.120 263 R CA 1.213 57.231 56.100 -0.137 0.000 0.967 263 R CB -0.800 29.371 30.300 -0.215 0.000 0.862 263 R HN 0.323 nan 8.270 nan 0.000 0.436 264 I N 1.207 121.647 120.570 -0.216 0.000 2.252 264 I HA -0.205 3.965 4.170 0.000 0.000 0.245 264 I C 2.336 178.355 176.117 -0.163 0.000 1.102 264 I CA 1.147 62.285 61.300 -0.269 0.000 1.385 264 I CB -0.865 36.938 38.000 -0.329 0.000 1.064 264 I HN 0.198 nan 8.210 nan 0.000 0.414 265 K N 1.348 121.784 120.400 0.060 0.000 2.097 265 K HA -0.123 4.198 4.320 0.000 0.000 0.205 265 K C 2.227 178.872 176.600 0.075 0.000 1.050 265 K CA 1.349 57.760 56.287 0.208 0.000 0.938 265 K CB 0.060 32.697 32.500 0.228 0.000 0.718 265 K HN 0.209 nan 8.250 nan 0.000 0.442 266 A N 1.804 124.632 122.820 0.014 0.000 1.883 266 A HA -0.185 4.135 4.320 0.000 0.000 0.217 266 A C 2.144 179.715 177.584 -0.022 0.000 1.186 266 A CA 1.589 53.623 52.037 -0.006 0.000 0.624 266 A CB -0.704 18.281 19.000 -0.025 0.000 0.822 266 A HN 0.465 nan 8.150 nan 0.000 0.444 267 L N -0.657 120.532 121.223 -0.057 0.000 2.056 267 L HA -0.167 4.173 4.340 0.000 0.000 0.207 267 L C 2.212 179.048 176.870 -0.057 0.000 1.078 267 L CA 2.447 57.245 54.840 -0.070 0.000 0.749 267 L CB -0.345 41.649 42.059 -0.109 0.000 0.901 267 L HN 0.509 nan 8.230 nan 0.000 0.433 268 D N -0.330 120.035 120.400 -0.059 0.000 2.097 268 D HA -0.236 4.404 4.640 0.000 0.000 0.195 268 D C 1.716 178.039 176.300 0.039 0.000 0.989 268 D CA 1.502 55.493 54.000 -0.015 0.000 0.827 268 D CB 0.048 40.877 40.800 0.049 0.000 0.966 268 D HN 0.335 nan 8.370 nan 0.000 0.456 269 D N -0.286 120.147 120.400 0.056 0.000 2.123 269 D HA -0.157 4.483 4.640 0.000 0.000 0.196 269 D C 2.025 178.337 176.300 0.021 0.000 0.992 269 D CA 0.556 54.584 54.000 0.047 0.000 0.833 269 D CB -0.439 40.388 40.800 0.044 0.000 0.954 269 D HN 0.238 nan 8.370 nan 0.000 0.455 270 L N 0.702 121.928 121.223 0.005 0.000 1.976 270 L HA -0.144 4.196 4.340 0.000 0.000 0.209 270 L C 2.061 178.927 176.870 -0.007 0.000 1.071 270 L CA 1.446 56.283 54.840 -0.004 0.000 0.746 270 L CB -0.618 41.433 42.059 -0.014 0.000 0.890 270 L HN -0.030 nan 8.230 nan 0.000 0.432 271 I N 0.011 120.572 120.570 -0.015 0.000 2.163 271 I HA -0.276 3.895 4.170 0.000 0.000 0.243 271 I C 2.308 178.421 176.117 -0.006 0.000 1.085 271 I CA 1.402 62.690 61.300 -0.019 0.000 1.347 271 I CB -1.322 36.657 38.000 -0.035 0.000 1.044 271 I HN 0.359 nan 8.210 nan 0.000 0.408 272 K N 0.758 121.162 120.400 0.007 0.000 2.439 272 K HA -0.014 4.306 4.320 0.000 0.000 0.197 272 K C 1.964 178.572 176.600 0.014 0.000 1.041 272 K CA 1.068 57.364 56.287 0.017 0.000 0.970 272 K CB -0.176 32.346 32.500 0.037 0.000 0.773 272 K HN 0.460 nan 8.250 nan 0.000 0.479 273 S N 0.066 115.772 115.700 0.010 0.000 2.528 273 S HA 0.015 4.485 4.470 0.000 0.000 0.219 273 S C 0.692 175.294 174.600 0.003 0.000 0.985 273 S CA -0.244 57.961 58.200 0.008 0.000 0.914 273 S CB 0.051 63.255 63.200 0.007 0.000 0.776 273 S HN 0.188 nan 8.310 nan 0.000 0.526 274 Q N 2.867 122.667 119.800 0.000 0.000 2.261 274 Q HA 0.420 4.761 4.340 0.000 0.000 0.252 274 Q C -2.569 173.430 176.000 -0.001 0.000 0.915 274 Q CA -2.279 53.523 55.803 -0.002 0.000 0.915 274 Q CB 0.484 29.219 28.738 -0.006 0.000 1.204 274 Q HN 0.282 nan 8.270 nan 0.000 0.421 275 P HA 0.079 nan 4.420 nan 0.000 0.269 275 P C -0.162 177.138 177.300 -0.001 0.000 1.215 275 P CA 0.118 63.218 63.100 0.001 0.000 0.780 275 P CB 0.697 32.398 31.700 0.001 0.000 0.898 276 I N 0.932 121.503 120.570 0.000 0.000 3.244 276 I HA 0.369 4.539 4.170 0.000 0.000 0.314 276 I C 1.184 177.300 176.117 -0.001 0.000 1.043 276 I CA -0.999 60.300 61.300 -0.001 0.000 1.099 276 I CB 0.018 38.018 38.000 0.001 0.000 1.449 276 I HN 0.344 nan 8.210 nan 0.000 0.625 277 L N 0.000 121.222 121.223 -0.001 0.000 2.949 277 L HA 0.000 4.340 4.340 0.000 0.000 0.249 277 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 277 L CB 0.000 42.059 42.059 0.000 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502