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 3gn4_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGFISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV TMMTS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.005 176.000 0.009 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 4 L N -0.236 120.992 121.223 0.009 0.000 2.513 4 L HA 0.722 5.067 4.340 0.008 0.000 0.261 4 L C 0.271 177.126 176.870 -0.024 0.000 0.945 4 L CA -0.791 54.049 54.840 0.000 0.000 0.848 4 L CB 1.492 43.566 42.059 0.025 0.000 1.334 4 L HN -0.014 nan 8.230 nan 0.000 0.407 5 T N 1.968 116.495 114.554 -0.045 0.000 2.891 5 T HA 0.379 4.734 4.350 0.008 0.000 0.296 5 T C 1.770 176.428 174.700 -0.069 0.000 1.025 5 T CA 1.061 63.128 62.100 -0.054 0.000 1.149 5 T CB 0.719 69.549 68.868 -0.063 0.000 1.007 5 T HN 1.490 nan 8.240 nan 0.000 0.528 6 E N 2.907 123.081 120.200 -0.045 0.000 2.114 6 E HA -0.199 4.156 4.350 0.008 0.000 0.199 6 E C 2.322 178.886 176.600 -0.061 0.000 1.008 6 E CA 2.143 58.519 56.400 -0.039 0.000 0.810 6 E CB -1.457 28.227 29.700 -0.026 0.000 0.739 6 E HN 0.920 nan 8.360 nan 0.000 0.456 7 E N 0.534 120.693 120.200 -0.068 0.000 2.153 7 E HA -0.247 4.107 4.350 0.008 0.000 0.194 7 E C 2.087 178.599 176.600 -0.148 0.000 0.988 7 E CA 1.399 57.752 56.400 -0.078 0.000 0.811 7 E CB -0.553 29.111 29.700 -0.058 0.000 0.746 7 E HN 0.808 nan 8.360 nan 0.000 0.466 8 Q N -0.576 119.093 119.800 -0.219 0.000 1.969 8 Q HA 0.054 4.398 4.340 0.008 0.000 0.198 8 Q C 2.548 178.134 176.000 -0.690 0.000 0.978 8 Q CA 1.267 56.783 55.803 -0.479 0.000 0.830 8 Q CB -0.197 28.283 28.738 -0.431 0.000 0.896 8 Q HN 0.596 nan 8.270 nan 0.000 0.431 9 I N 1.128 121.476 120.570 -0.371 0.000 2.300 9 I HA -0.343 3.831 4.170 0.008 0.000 0.252 9 I C 2.371 178.523 176.117 0.058 0.000 1.119 9 I CA 1.057 62.305 61.300 -0.087 0.000 1.384 9 I CB -0.459 37.591 38.000 0.083 0.000 1.062 9 I HN 0.209 nan 8.210 nan 0.000 0.426 10 A N 0.239 123.036 122.820 -0.038 0.000 1.873 10 A HA -0.237 4.087 4.320 0.008 0.000 0.215 10 A C 2.366 179.989 177.584 0.065 0.000 1.186 10 A CA 1.662 53.711 52.037 0.020 0.000 0.616 10 A CB -0.584 18.407 19.000 -0.015 0.000 0.823 10 A HN 0.482 nan 8.150 nan 0.000 0.442 11 E N -1.017 119.171 120.200 -0.020 0.000 2.110 11 E HA -0.192 4.163 4.350 0.008 0.000 0.193 11 E C 1.661 178.452 176.600 0.319 0.000 0.988 11 E CA 1.279 57.729 56.400 0.083 0.000 0.804 11 E CB -0.205 29.507 29.700 0.019 0.000 0.745 11 E HN 0.529 nan 8.360 nan 0.000 0.458 12 F N 1.080 121.186 119.950 0.259 0.000 2.075 12 F HA -0.126 4.405 4.527 0.006 0.000 0.297 12 F C 2.896 178.993 175.800 0.495 0.000 1.113 12 F CA 1.593 59.819 58.000 0.377 0.000 1.218 12 F CB -1.501 37.719 39.000 0.365 0.000 0.984 12 F HN 0.102 nan 8.300 nan 0.000 0.472 13 K N 0.706 121.578 120.400 0.787 0.000 2.103 13 K HA -0.218 4.107 4.320 0.008 0.000 0.207 13 K C 1.855 178.686 176.600 0.384 0.000 1.048 13 K CA 1.835 58.508 56.287 0.644 0.000 0.930 13 K CB -1.347 31.235 32.500 0.137 0.000 0.716 13 K HN 0.483 nan 8.250 nan 0.000 0.444 14 E N -0.314 120.057 120.200 0.285 0.000 2.097 14 E HA -0.188 4.167 4.350 0.008 0.000 0.196 14 E C 2.427 179.160 176.600 0.220 0.000 1.000 14 E CA 1.255 57.774 56.400 0.198 0.000 0.804 14 E CB -0.242 29.552 29.700 0.155 0.000 0.740 14 E HN 0.653 nan 8.360 nan 0.000 0.454 15 A N 0.736 123.736 122.820 0.301 0.000 1.903 15 A HA -0.071 4.253 4.320 0.008 0.000 0.213 15 A C 1.913 179.677 177.584 0.300 0.000 1.185 15 A CA 0.426 52.630 52.037 0.279 0.000 0.628 15 A CB -0.667 18.515 19.000 0.304 0.000 0.830 15 A HN 0.311 nan 8.150 nan 0.000 0.446 16 F N 2.080 122.114 119.950 0.139 0.000 2.250 16 F HA -0.204 4.326 4.527 0.004 0.000 0.301 16 F C 2.381 178.258 175.800 0.129 0.000 1.077 16 F CA 1.846 59.856 58.000 0.018 0.000 1.348 16 F CB 0.121 39.122 39.000 0.003 0.000 1.040 16 F HN 0.311 nan 8.300 nan 0.000 0.509 17 S N -0.529 115.372 115.700 0.337 0.000 2.528 17 S HA -0.053 4.422 4.470 0.008 0.000 0.219 17 S C 1.721 176.337 174.600 0.026 0.000 0.985 17 S CA 0.473 58.794 58.200 0.201 0.000 0.914 17 S CB -0.446 62.863 63.200 0.181 0.000 0.776 17 S HN 0.384 nan 8.310 nan 0.000 0.526 18 L N 0.433 121.629 121.223 -0.045 0.000 2.217 18 L HA 0.343 4.688 4.340 0.008 0.000 0.211 18 L C 1.309 177.902 176.870 -0.461 0.000 1.107 18 L CA 1.538 56.203 54.840 -0.292 0.000 0.783 18 L CB -0.762 41.017 42.059 -0.467 0.000 0.919 18 L HN 0.330 nan 8.230 nan 0.000 0.442 19 F N -1.553 118.299 119.950 -0.164 0.000 2.678 19 F HA 0.212 4.740 4.527 0.002 0.000 0.291 19 F C 0.825 176.493 175.800 -0.220 0.000 1.123 19 F CA -0.265 57.611 58.000 -0.207 0.000 1.395 19 F CB -0.088 38.740 39.000 -0.286 0.000 1.121 19 F HN -0.004 nan 8.300 nan 0.000 0.592 20 D N 1.169 121.516 120.400 -0.087 0.000 2.563 20 D HA 0.206 4.851 4.640 0.008 0.000 0.222 20 D C 1.424 177.720 176.300 -0.007 0.000 1.145 20 D CA 0.229 54.195 54.000 -0.057 0.000 1.001 20 D CB 0.492 41.289 40.800 -0.005 0.000 1.049 20 D HN 0.203 nan 8.370 nan 0.000 0.515 21 K N 2.397 122.786 120.400 -0.019 0.000 2.063 21 K HA -0.187 4.138 4.320 0.008 0.000 0.208 21 K C 1.373 177.974 176.600 0.001 0.000 1.048 21 K CA 1.973 58.249 56.287 -0.019 0.000 0.928 21 K CB -0.779 31.706 32.500 -0.024 0.000 0.713 21 K HN 0.621 nan 8.250 nan 0.000 0.442 22 D N -2.151 118.256 120.400 0.012 0.000 2.183 22 D HA 0.070 4.714 4.640 0.008 0.000 0.203 22 D C 1.430 177.748 176.300 0.030 0.000 0.969 22 D CA 1.353 55.365 54.000 0.019 0.000 0.842 22 D CB -0.399 40.414 40.800 0.022 0.000 0.957 22 D HN 0.892 nan 8.370 nan 0.000 0.484 23 G N 1.683 110.513 108.800 0.049 0.000 2.157 23 G HA2 -0.261 3.704 3.960 0.008 0.000 0.239 23 G HA3 -0.261 3.704 3.960 0.008 0.000 0.239 23 G C 0.420 175.363 174.900 0.072 0.000 0.982 23 G CA 0.477 45.613 45.100 0.061 0.000 0.650 23 G HN 0.527 nan 8.290 nan 0.000 0.527 24 D N 0.699 121.148 120.400 0.081 0.000 2.338 24 D HA 0.331 4.975 4.640 0.008 0.000 0.239 24 D C 1.684 178.059 176.300 0.124 0.000 1.095 24 D CA 0.495 54.544 54.000 0.082 0.000 0.888 24 D CB -0.865 39.976 40.800 0.069 0.000 0.899 24 D HN 1.602 nan 8.370 nan 0.000 0.525 25 G N -0.448 108.463 108.800 0.185 0.000 2.305 25 G HA2 -0.250 3.715 3.960 0.008 0.000 0.287 25 G HA3 -0.250 3.715 3.960 0.008 0.000 0.287 25 G C 0.040 175.181 174.900 0.402 0.000 1.036 25 G CA 0.666 45.936 45.100 0.283 0.000 0.887 25 G HN 0.524 nan 8.290 nan 0.000 0.505 26 T N 0.144 114.916 114.554 0.364 0.000 2.916 26 T HA 0.675 5.030 4.350 0.008 0.000 0.298 26 T C 0.369 175.148 174.700 0.131 0.000 1.031 26 T CA 0.006 62.283 62.100 0.295 0.000 0.993 26 T CB 1.859 70.822 68.868 0.158 0.000 1.045 26 T HN 0.899 nan 8.240 nan 0.000 0.454 27 I N -0.452 120.144 120.570 0.043 0.000 3.322 27 I HA 0.810 4.985 4.170 0.008 0.000 0.313 27 I C 0.179 176.264 176.117 -0.054 0.000 1.129 27 I CA -1.221 60.003 61.300 -0.125 0.000 0.963 27 I CB 2.050 39.804 38.000 -0.409 0.000 1.273 27 I HN 0.613 nan 8.210 nan 0.000 0.473 28 T N -1.603 112.905 114.554 -0.076 0.000 2.913 28 T HA 0.213 4.568 4.350 0.008 0.000 0.287 28 T C 1.233 175.897 174.700 -0.059 0.000 1.008 28 T CA 0.136 62.208 62.100 -0.047 0.000 1.067 28 T CB 1.232 70.076 68.868 -0.041 0.000 0.996 28 T HN 0.891 nan 8.240 nan 0.000 0.513 29 T N -0.691 113.844 114.554 -0.031 0.000 2.803 29 T HA -0.158 4.196 4.350 0.008 0.000 0.269 29 T C 1.688 176.356 174.700 -0.053 0.000 1.052 29 T CA 1.019 63.102 62.100 -0.028 0.000 1.136 29 T CB -0.353 68.507 68.868 -0.012 0.000 0.864 29 T HN 0.675 nan 8.240 nan 0.000 0.467 30 K N 1.538 121.902 120.400 -0.060 0.000 2.211 30 K HA -0.098 4.226 4.320 0.008 0.000 0.203 30 K C 1.892 178.417 176.600 -0.126 0.000 1.050 30 K CA 1.377 57.621 56.287 -0.073 0.000 0.945 30 K CB -0.215 32.252 32.500 -0.055 0.000 0.732 30 K HN 0.544 nan 8.250 nan 0.000 0.451 31 E N 0.639 120.736 120.200 -0.170 0.000 2.358 31 E HA -0.116 4.238 4.350 0.008 0.000 0.195 31 E C 1.735 178.121 176.600 -0.357 0.000 1.010 31 E CA 0.167 56.375 56.400 -0.320 0.000 0.856 31 E CB -0.051 29.434 29.700 -0.359 0.000 0.795 31 E HN 0.108 nan 8.360 nan 0.000 0.504 32 L N 0.696 121.799 121.223 -0.200 0.000 2.021 32 L HA -0.190 4.154 4.340 0.008 0.000 0.215 32 L C 2.118 178.929 176.870 -0.099 0.000 1.074 32 L CA 2.413 57.191 54.840 -0.103 0.000 0.760 32 L CB -0.925 41.128 42.059 -0.011 0.000 0.889 32 L HN 0.147 nan 8.230 nan 0.000 0.433 33 G N -2.507 106.225 108.800 -0.114 0.000 2.408 33 G HA2 -0.214 3.751 3.960 0.008 0.000 0.217 33 G HA3 -0.214 3.751 3.960 0.008 0.000 0.217 33 G C 1.399 176.217 174.900 -0.136 0.000 1.150 33 G CA 1.058 46.101 45.100 -0.094 0.000 0.776 33 G HN 0.473 nan 8.290 nan 0.000 0.542 34 T N 0.854 115.260 114.554 -0.246 0.000 2.867 34 T HA -0.068 4.287 4.350 0.008 0.000 0.268 34 T C 2.498 176.986 174.700 -0.354 0.000 1.057 34 T CA 1.156 63.063 62.100 -0.321 0.000 1.136 34 T CB -0.090 68.453 68.868 -0.541 0.000 0.874 34 T HN 0.096 nan 8.240 nan 0.000 0.466 35 V N 1.459 121.118 119.914 -0.426 0.000 2.302 35 V HA -0.085 4.040 4.120 0.008 0.000 0.243 35 V C 2.538 178.635 176.094 0.006 0.000 1.036 35 V CA 1.352 63.499 62.300 -0.256 0.000 1.020 35 V CB -0.651 30.908 31.823 -0.441 0.000 0.657 35 V HN 0.418 nan 8.190 nan 0.000 0.453 36 M N -0.334 119.310 119.600 0.073 0.000 2.089 36 M HA -0.278 4.206 4.480 0.008 0.000 0.257 36 M C 2.487 178.786 176.300 -0.001 0.000 1.071 36 M CA 2.115 57.441 55.300 0.043 0.000 1.096 36 M CB -0.590 32.010 32.600 0.001 0.000 1.330 36 M HN 0.231 nan 8.290 nan 0.000 0.403 37 R N -0.603 119.888 120.500 -0.015 0.000 2.075 37 R HA -0.063 4.282 4.340 0.008 0.000 0.232 37 R C 2.404 178.719 176.300 0.024 0.000 1.126 37 R CA 1.579 57.676 56.100 -0.004 0.000 0.963 37 R CB -0.385 29.906 30.300 -0.015 0.000 0.858 37 R HN 0.297 nan 8.270 nan 0.000 0.435 38 S N 1.242 116.968 115.700 0.043 0.000 2.383 38 S HA -0.076 4.398 4.470 0.008 0.000 0.229 38 S C 1.709 176.367 174.600 0.097 0.000 1.030 38 S CA 1.023 59.276 58.200 0.089 0.000 1.002 38 S CB -0.113 63.178 63.200 0.153 0.000 0.829 38 S HN 0.237 nan 8.310 nan 0.000 0.467 39 L N 0.811 122.093 121.223 0.098 0.000 2.622 39 L HA 0.132 4.476 4.340 0.008 0.000 0.233 39 L C 1.545 178.464 176.870 0.082 0.000 1.156 39 L CA 0.394 55.306 54.840 0.119 0.000 0.866 39 L CB -0.657 41.454 42.059 0.088 0.000 0.980 39 L HN 0.515 nan 8.230 nan 0.000 0.448 40 G N -0.833 107.998 108.800 0.051 0.000 2.132 40 G HA2 -0.197 3.768 3.960 0.008 0.000 0.228 40 G HA3 -0.197 3.768 3.960 0.008 0.000 0.228 40 G C 0.101 175.009 174.900 0.013 0.000 1.000 40 G CA -0.360 44.760 45.100 0.033 0.000 0.693 40 G HN 0.279 nan 8.290 nan 0.000 0.515 41 Q N 0.311 120.108 119.800 -0.005 0.000 2.205 41 Q HA 0.561 4.906 4.340 0.008 0.000 0.249 41 Q C 0.272 176.261 176.000 -0.018 0.000 0.948 41 Q CA -0.485 55.304 55.803 -0.023 0.000 0.895 41 Q CB 1.446 30.148 28.738 -0.060 0.000 1.249 41 Q HN 0.672 nan 8.270 nan 0.000 0.458 42 N N -0.207 118.482 118.700 -0.018 0.000 2.711 42 N HA 0.228 4.972 4.740 0.008 0.000 0.263 42 N C -2.771 172.729 175.510 -0.017 0.000 1.667 42 N CA -1.250 51.793 53.050 -0.012 0.000 0.785 42 N CB 0.604 39.091 38.487 0.000 0.000 1.231 42 N HN 0.171 nan 8.380 nan 0.000 0.503 43 P HA 0.225 nan 4.420 nan 0.000 0.274 43 P C 0.152 177.439 177.300 -0.023 0.000 1.256 43 P CA 0.049 63.133 63.100 -0.027 0.000 0.795 43 P CB 0.655 32.334 31.700 -0.035 0.000 1.038 44 T N -2.391 112.149 114.554 -0.023 0.000 2.902 44 T HA 0.182 4.536 4.350 0.008 0.000 0.280 44 T C 1.206 175.892 174.700 -0.024 0.000 0.992 44 T CA -0.594 61.492 62.100 -0.023 0.000 1.015 44 T CB 0.716 69.571 68.868 -0.022 0.000 1.044 44 T HN 0.266 nan 8.240 nan 0.000 0.520 45 E N 0.968 121.154 120.200 -0.024 0.000 2.130 45 E HA -0.150 4.205 4.350 0.008 0.000 0.196 45 E C 2.351 178.938 176.600 -0.023 0.000 0.998 45 E CA 1.644 58.029 56.400 -0.024 0.000 0.806 45 E CB -0.946 28.739 29.700 -0.024 0.000 0.738 45 E HN 0.843 nan 8.360 nan 0.000 0.459 46 A N 1.155 123.962 122.820 -0.022 0.000 1.930 46 A HA -0.181 4.144 4.320 0.008 0.000 0.217 46 A C 2.068 179.640 177.584 -0.020 0.000 1.175 46 A CA 1.404 53.429 52.037 -0.020 0.000 0.627 46 A CB -0.395 18.594 19.000 -0.018 0.000 0.815 46 A HN 0.202 nan 8.150 nan 0.000 0.443 47 E N -0.296 119.891 120.200 -0.022 0.000 2.110 47 E HA -0.126 4.229 4.350 0.008 0.000 0.193 47 E C 1.930 178.514 176.600 -0.026 0.000 0.988 47 E CA 0.870 57.256 56.400 -0.024 0.000 0.804 47 E CB -0.213 29.471 29.700 -0.027 0.000 0.745 47 E HN 0.605 nan 8.360 nan 0.000 0.458 48 L N 0.540 121.748 121.223 -0.026 0.000 1.994 48 L HA -0.241 4.104 4.340 0.008 0.000 0.208 48 L C 2.648 179.504 176.870 -0.022 0.000 1.071 48 L CA 1.143 55.967 54.840 -0.026 0.000 0.745 48 L CB -0.199 41.843 42.059 -0.029 0.000 0.892 48 L HN 0.152 nan 8.230 nan 0.000 0.431 49 Q N 0.064 119.852 119.800 -0.021 0.000 2.234 49 Q HA -0.226 4.118 4.340 0.008 0.000 0.206 49 Q C 1.561 177.552 176.000 -0.015 0.000 0.980 49 Q CA 1.703 57.496 55.803 -0.017 0.000 0.869 49 Q CB -0.118 28.610 28.738 -0.017 0.000 0.912 49 Q HN 0.410 nan 8.270 nan 0.000 0.436 50 D N -1.204 119.186 120.400 -0.017 0.000 2.123 50 D HA -0.077 4.568 4.640 0.008 0.000 0.200 50 D C 1.691 177.981 176.300 -0.016 0.000 0.976 50 D CA 1.058 55.049 54.000 -0.016 0.000 0.831 50 D CB -0.109 40.680 40.800 -0.018 0.000 0.974 50 D HN 0.347 nan 8.370 nan 0.000 0.469 51 M N -0.125 119.464 119.600 -0.019 0.000 2.159 51 M HA -0.088 4.396 4.480 0.008 0.000 0.263 51 M C 2.097 178.392 176.300 -0.009 0.000 1.063 51 M CA 1.123 56.412 55.300 -0.018 0.000 1.110 51 M CB -0.195 32.391 32.600 -0.023 0.000 1.374 51 M HN 0.013 nan 8.290 nan 0.000 0.411 52 I N 0.195 120.760 120.570 -0.008 0.000 2.406 52 I HA -0.221 3.954 4.170 0.008 0.000 0.249 52 I C 1.435 177.550 176.117 -0.003 0.000 1.122 52 I CA 1.175 62.473 61.300 -0.004 0.000 1.431 52 I CB -0.446 37.550 38.000 -0.008 0.000 1.087 52 I HN 0.371 nan 8.210 nan 0.000 0.424 53 N N 0.702 119.398 118.700 -0.006 0.000 2.571 53 N HA -0.166 4.578 4.740 0.008 0.000 0.189 53 N C 1.181 176.689 175.510 -0.003 0.000 1.154 53 N CA 0.477 53.524 53.050 -0.005 0.000 0.907 53 N CB 0.118 38.601 38.487 -0.007 0.000 0.977 53 N HN 0.508 nan 8.380 nan 0.000 0.449 54 E N -0.675 119.523 120.200 -0.003 0.000 2.630 54 E HA 0.121 4.476 4.350 0.008 0.000 0.218 54 E C 0.367 176.968 176.600 0.002 0.000 0.977 54 E CA -0.006 56.392 56.400 -0.003 0.000 1.038 54 E CB 0.624 30.320 29.700 -0.007 0.000 1.051 54 E HN -0.043 nan 8.360 nan 0.000 0.487 55 V N 0.381 120.298 119.914 0.006 0.000 3.392 55 V HA 0.169 4.294 4.120 0.008 0.000 0.294 55 V C -0.266 175.838 176.094 0.017 0.000 1.561 55 V CA 0.266 62.574 62.300 0.013 0.000 1.056 55 V CB 1.274 33.108 31.823 0.018 0.000 0.882 55 V HN 0.195 nan 8.190 nan 0.000 0.440 56 D N -0.061 120.346 120.400 0.011 0.000 2.819 56 D HA 0.458 5.103 4.640 0.008 0.000 0.326 56 D C 1.504 177.809 176.300 0.008 0.000 1.408 56 D CA 0.734 54.740 54.000 0.011 0.000 0.811 56 D CB 0.905 41.710 40.800 0.008 0.000 1.148 56 D HN 0.191 nan 8.370 nan 0.000 0.457 57 A N 0.521 123.345 122.820 0.008 0.000 1.933 57 A HA -0.168 4.156 4.320 0.008 0.000 0.218 57 A C 1.697 179.285 177.584 0.007 0.000 1.175 57 A CA 1.759 53.799 52.037 0.006 0.000 0.628 57 A CB -0.264 18.740 19.000 0.006 0.000 0.814 57 A HN 0.408 nan 8.150 nan 0.000 0.444 58 D N -1.970 118.436 120.400 0.009 0.000 2.349 58 D HA 0.261 4.906 4.640 0.008 0.000 0.224 58 D C 1.176 177.481 176.300 0.009 0.000 1.029 58 D CA 0.796 54.802 54.000 0.009 0.000 0.879 58 D CB -0.804 40.004 40.800 0.012 0.000 0.906 58 D HN 0.749 nan 8.370 nan 0.000 0.528 59 G N 0.596 109.401 108.800 0.008 0.000 2.179 59 G HA2 -0.378 3.587 3.960 0.008 0.000 0.257 59 G HA3 -0.378 3.587 3.960 0.008 0.000 0.257 59 G C 0.928 175.832 174.900 0.007 0.000 1.010 59 G CA 0.468 45.571 45.100 0.006 0.000 0.736 59 G HN 0.338 nan 8.290 nan 0.000 0.513 60 N N 0.353 119.060 118.700 0.011 0.000 2.376 60 N HA 0.238 4.982 4.740 0.008 0.000 0.177 60 N C 1.964 177.481 175.510 0.012 0.000 1.024 60 N CA 1.792 54.850 53.050 0.013 0.000 0.893 60 N CB -0.310 38.188 38.487 0.018 0.000 0.980 60 N HN 1.536 nan 8.380 nan 0.000 0.439 61 G N 0.612 109.419 108.800 0.012 0.000 2.221 61 G HA2 -0.262 3.703 3.960 0.008 0.000 0.265 61 G HA3 -0.262 3.703 3.960 0.008 0.000 0.265 61 G C -0.076 174.832 174.900 0.012 0.000 1.041 61 G CA 0.912 46.017 45.100 0.008 0.000 0.807 61 G HN 0.484 nan 8.290 nan 0.000 0.502 62 T N -1.397 113.173 114.554 0.025 0.000 2.888 62 T HA 0.799 5.154 4.350 0.008 0.000 0.284 62 T C -0.306 174.431 174.700 0.062 0.000 1.017 62 T CA -1.081 61.043 62.100 0.041 0.000 1.022 62 T CB 2.813 71.712 68.868 0.051 0.000 1.013 62 T HN 0.387 nan 8.240 nan 0.000 0.465 63 I N 2.763 123.389 120.570 0.093 0.000 2.499 63 I HA 0.384 4.559 4.170 0.008 0.000 0.288 63 I C -0.819 175.453 176.117 0.259 0.000 1.048 63 I CA -0.913 60.476 61.300 0.148 0.000 1.062 63 I CB 1.610 39.697 38.000 0.144 0.000 1.238 63 I HN 0.908 nan 8.210 nan 0.000 0.426 64 D N 3.631 124.174 120.400 0.239 0.000 2.268 64 D HA 0.273 4.918 4.640 0.008 0.000 0.249 64 D C 0.958 177.360 176.300 0.171 0.000 1.008 64 D CA -0.679 53.486 54.000 0.275 0.000 0.939 64 D CB 1.298 42.201 40.800 0.171 0.000 1.170 64 D HN 0.367 nan 8.370 nan 0.000 0.468 65 F N 1.163 120.927 119.950 -0.310 0.000 2.063 65 F HA -0.141 4.388 4.527 0.005 0.000 0.298 65 F C -0.984 174.746 175.800 -0.118 0.000 1.105 65 F CA 1.840 59.473 58.000 -0.612 0.000 1.215 65 F CB -1.146 37.431 39.000 -0.704 0.000 0.972 65 F HN 0.363 nan 8.300 nan 0.000 0.483 66 P HA -0.245 nan 4.420 nan 0.000 0.214 66 P C 1.380 178.681 177.300 0.002 0.000 1.172 66 P CA 2.625 65.782 63.100 0.095 0.000 0.925 66 P CB -0.148 31.609 31.700 0.094 0.000 0.793 67 E N -1.841 118.381 120.200 0.035 0.000 2.085 67 E HA -0.219 4.136 4.350 0.008 0.000 0.194 67 E C 1.862 178.462 176.600 0.001 0.000 0.994 67 E CA 0.937 57.352 56.400 0.026 0.000 0.801 67 E CB -0.707 29.033 29.700 0.066 0.000 0.743 67 E HN 0.214 nan 8.360 nan 0.000 0.453 68 F N 1.281 121.152 119.950 -0.131 0.000 2.216 68 F HA -0.167 4.368 4.527 0.013 0.000 0.300 68 F C 1.723 177.357 175.800 -0.276 0.000 1.085 68 F CA 1.173 59.069 58.000 -0.174 0.000 1.326 68 F CB -0.031 38.885 39.000 -0.140 0.000 1.027 68 F HN -0.062 nan 8.300 nan 0.000 0.497 69 L N -0.513 120.419 121.223 -0.486 0.000 2.027 69 L HA -0.201 4.143 4.340 0.008 0.000 0.206 69 L C 2.364 179.047 176.870 -0.312 0.000 1.074 69 L CA 1.817 56.381 54.840 -0.461 0.000 0.745 69 L CB -1.363 40.561 42.059 -0.225 0.000 0.898 69 L HN 0.127 nan 8.230 nan 0.000 0.433 70 T N -0.093 114.346 114.554 -0.193 0.000 2.653 70 T HA -0.249 4.105 4.350 0.008 0.000 0.268 70 T C 1.978 176.577 174.700 -0.169 0.000 1.035 70 T CA 1.464 63.485 62.100 -0.131 0.000 1.154 70 T CB -0.153 68.670 68.868 -0.075 0.000 0.862 70 T HN 0.130 nan 8.240 nan 0.000 0.441 71 M N 0.432 119.899 119.600 -0.222 0.000 2.086 71 M HA 0.095 4.580 4.480 0.008 0.000 0.261 71 M C 2.250 178.362 176.300 -0.313 0.000 1.067 71 M CA 1.267 56.431 55.300 -0.227 0.000 1.116 71 M CB -1.016 31.467 32.600 -0.194 0.000 1.348 71 M HN 0.212 nan 8.290 nan 0.000 0.407 72 M N -0.533 118.744 119.600 -0.538 0.000 2.549 72 M HA -0.058 4.427 4.480 0.008 0.000 0.260 72 M C 1.959 178.089 176.300 -0.283 0.000 1.076 72 M CA 1.005 55.963 55.300 -0.570 0.000 1.090 72 M CB -1.207 30.760 32.600 -1.055 0.000 1.418 72 M HN 0.282 nan 8.290 nan 0.000 0.486 73 A N -0.487 122.217 122.820 -0.194 0.000 2.014 73 A HA 0.026 4.351 4.320 0.008 0.000 0.210 73 A C 2.250 179.789 177.584 -0.076 0.000 1.188 73 A CA 0.244 52.228 52.037 -0.088 0.000 0.731 73 A CB -0.127 18.838 19.000 -0.058 0.000 0.858 73 A HN 0.352 nan 8.150 nan 0.000 0.464 74 R N -0.058 120.387 120.500 -0.093 0.000 2.062 74 R HA -0.123 4.222 4.340 0.008 0.000 0.231 74 R C 2.210 178.469 176.300 -0.067 0.000 1.136 74 R CA 1.661 57.719 56.100 -0.069 0.000 0.948 74 R CB -0.258 30.001 30.300 -0.069 0.000 0.845 74 R HN 0.363 nan 8.270 nan 0.000 0.430 75 K N 1.101 121.446 120.400 -0.092 0.000 2.103 75 K HA -0.070 4.255 4.320 0.008 0.000 0.207 75 K C 1.873 178.436 176.600 -0.061 0.000 1.048 75 K CA 1.527 57.766 56.287 -0.080 0.000 0.930 75 K CB -0.102 32.334 32.500 -0.108 0.000 0.716 75 K HN 0.080 nan 8.250 nan 0.000 0.444 76 M N -0.164 119.398 119.600 -0.062 0.000 2.476 76 M HA -0.069 4.416 4.480 0.008 0.000 0.262 76 M C 1.349 177.639 176.300 -0.016 0.000 1.079 76 M CA 1.295 56.577 55.300 -0.030 0.000 1.104 76 M CB 0.106 32.700 32.600 -0.011 0.000 1.409 76 M HN 0.025 nan 8.290 nan 0.000 0.467 77 K N -0.593 119.793 120.400 -0.023 0.000 2.426 77 K HA -0.019 4.305 4.320 0.008 0.000 0.193 77 K C -0.103 176.489 176.600 -0.014 0.000 1.028 77 K CA 0.370 56.648 56.287 -0.015 0.000 1.047 77 K CB 0.350 32.840 32.500 -0.017 0.000 0.821 77 K HN 0.001 nan 8.250 nan 0.000 0.513 78 D N 0.853 121.243 120.400 -0.018 0.000 2.552 78 D HA 0.126 4.770 4.640 0.008 0.000 0.285 78 D C -1.422 174.870 176.300 -0.013 0.000 1.206 78 D CA -0.007 53.984 54.000 -0.014 0.000 0.826 78 D CB 0.751 41.540 40.800 -0.018 0.000 1.179 78 D HN -0.225 nan 8.370 nan 0.000 0.508 79 T N 1.245 115.795 114.554 -0.007 0.000 2.824 79 T HA 0.255 4.609 4.350 0.008 0.000 0.282 79 T C -0.639 174.063 174.700 0.004 0.000 0.993 79 T CA -0.705 61.392 62.100 -0.004 0.000 0.967 79 T CB 1.555 70.421 68.868 -0.003 0.000 0.960 79 T HN 0.013 nan 8.240 nan 0.000 0.441 80 D N 2.686 123.090 120.400 0.007 0.000 2.383 80 D HA 0.183 4.827 4.640 0.008 0.000 0.252 80 D C 0.767 177.079 176.300 0.020 0.000 1.166 80 D CA 0.192 54.201 54.000 0.015 0.000 0.879 80 D CB 0.951 41.763 40.800 0.020 0.000 1.164 80 D HN 0.574 nan 8.370 nan 0.000 0.462 81 S N 1.392 117.106 115.700 0.022 0.000 2.600 81 S HA 0.001 4.476 4.470 0.008 0.000 0.265 81 S C 1.237 175.857 174.600 0.033 0.000 1.325 81 S CA -0.535 57.679 58.200 0.023 0.000 1.002 81 S CB 1.646 64.859 63.200 0.022 0.000 0.921 81 S HN 0.556 nan 8.310 nan 0.000 0.554 82 E N 0.534 120.751 120.200 0.028 0.000 2.110 82 E HA -0.218 4.136 4.350 0.008 0.000 0.193 82 E C 1.668 178.299 176.600 0.052 0.000 0.988 82 E CA 1.256 57.676 56.400 0.033 0.000 0.804 82 E CB -0.153 29.555 29.700 0.014 0.000 0.745 82 E HN 0.753 nan 8.360 nan 0.000 0.458 83 E N 0.733 120.960 120.200 0.045 0.000 2.033 83 E HA -0.248 4.106 4.350 0.008 0.000 0.199 83 E C 2.024 178.667 176.600 0.072 0.000 1.011 83 E CA 1.606 58.040 56.400 0.056 0.000 0.815 83 E CB -0.195 29.529 29.700 0.041 0.000 0.755 83 E HN 0.438 nan 8.360 nan 0.000 0.451 84 E N 0.162 120.397 120.200 0.059 0.000 2.070 84 E HA -0.198 4.157 4.350 0.008 0.000 0.197 84 E C 2.161 178.815 176.600 0.090 0.000 1.004 84 E CA 0.999 57.435 56.400 0.060 0.000 0.805 84 E CB -0.111 29.614 29.700 0.041 0.000 0.744 84 E HN 0.218 nan 8.360 nan 0.000 0.451 85 I N 0.769 121.405 120.570 0.110 0.000 2.361 85 I HA -0.219 3.955 4.170 0.008 0.000 0.251 85 I C 2.447 178.752 176.117 0.313 0.000 1.133 85 I CA 1.252 62.661 61.300 0.183 0.000 1.413 85 I CB -0.895 37.217 38.000 0.186 0.000 1.073 85 I HN 0.101 nan 8.210 nan 0.000 0.424 86 R N 0.919 121.560 120.500 0.236 0.000 2.075 86 R HA -0.210 4.135 4.340 0.008 0.000 0.232 86 R C 2.234 178.683 176.300 0.249 0.000 1.126 86 R CA 1.447 57.713 56.100 0.277 0.000 0.963 86 R CB -0.058 30.359 30.300 0.195 0.000 0.858 86 R HN 0.122 nan 8.270 nan 0.000 0.435 87 E N 0.382 120.679 120.200 0.161 0.000 2.130 87 E HA -0.184 4.171 4.350 0.008 0.000 0.196 87 E C 1.620 178.263 176.600 0.072 0.000 0.998 87 E CA 1.767 58.230 56.400 0.104 0.000 0.806 87 E CB -0.210 29.531 29.700 0.068 0.000 0.738 87 E HN 0.453 nan 8.360 nan 0.000 0.459 88 A N -0.486 122.386 122.820 0.087 0.000 1.877 88 A HA -0.140 4.185 4.320 0.008 0.000 0.216 88 A C 2.124 179.718 177.584 0.017 0.000 1.186 88 A CA 1.449 53.504 52.037 0.031 0.000 0.620 88 A CB -0.987 18.011 19.000 -0.003 0.000 0.822 88 A HN 0.350 nan 8.150 nan 0.000 0.443 89 F N -0.290 119.630 119.950 -0.048 0.000 2.095 89 F HA -0.196 4.335 4.527 0.007 0.000 0.298 89 F C 2.473 178.012 175.800 -0.436 0.000 1.104 89 F CA 2.006 59.865 58.000 -0.235 0.000 1.232 89 F CB -0.344 38.406 39.000 -0.417 0.000 0.987 89 F HN 0.175 nan 8.300 nan 0.000 0.475 90 R N 0.481 120.823 120.500 -0.264 0.000 2.133 90 R HA -0.202 4.142 4.340 0.008 0.000 0.247 90 R C 2.110 178.353 176.300 -0.096 0.000 1.151 90 R CA 1.637 57.636 56.100 -0.168 0.000 0.971 90 R CB -0.704 29.634 30.300 0.065 0.000 0.866 90 R HN 0.180 nan 8.270 nan 0.000 0.447 91 V N 0.412 120.249 119.914 -0.129 0.000 2.439 91 V HA -0.261 3.864 4.120 0.008 0.000 0.253 91 V C 1.266 177.078 176.094 -0.471 0.000 1.074 91 V CA 1.835 63.942 62.300 -0.322 0.000 1.076 91 V CB -0.426 31.112 31.823 -0.476 0.000 0.664 91 V HN 0.304 nan 8.190 nan 0.000 0.461 92 F N -1.088 118.808 119.950 -0.090 0.000 2.639 92 F HA 0.296 4.827 4.527 0.008 0.000 0.300 92 F C 0.689 176.489 175.800 0.000 0.000 1.109 92 F CA -0.347 57.624 58.000 -0.048 0.000 1.335 92 F CB 0.171 39.133 39.000 -0.064 0.000 1.014 92 F HN 0.017 nan 8.300 nan 0.000 0.537 93 D N 1.059 121.525 120.400 0.110 0.000 2.500 93 D HA 0.111 4.756 4.640 0.008 0.000 0.219 93 D C 1.150 177.521 176.300 0.118 0.000 1.137 93 D CA 0.073 54.175 54.000 0.170 0.000 0.946 93 D CB 0.476 41.420 40.800 0.240 0.000 1.022 93 D HN 0.150 nan 8.370 nan 0.000 0.518 94 K N 1.101 121.565 120.400 0.107 0.000 2.107 94 K HA -0.218 4.107 4.320 0.008 0.000 0.211 94 K C 0.897 177.538 176.600 0.067 0.000 1.049 94 K CA 1.895 58.224 56.287 0.070 0.000 0.927 94 K CB 0.160 32.702 32.500 0.069 0.000 0.714 94 K HN 0.422 nan 8.250 nan 0.000 0.452 95 D N -2.380 118.075 120.400 0.092 0.000 2.433 95 D HA 0.094 4.738 4.640 0.008 0.000 0.211 95 D C 1.005 177.361 176.300 0.093 0.000 1.114 95 D CA 0.565 54.612 54.000 0.079 0.000 0.837 95 D CB 0.537 41.380 40.800 0.072 0.000 0.984 95 D HN 0.245 nan 8.370 nan 0.000 0.505 96 G N 1.777 110.653 108.800 0.126 0.000 2.184 96 G HA2 -0.435 3.530 3.960 0.008 0.000 0.264 96 G HA3 -0.435 3.530 3.960 0.008 0.000 0.264 96 G C 1.111 176.104 174.900 0.155 0.000 0.975 96 G CA 0.700 45.882 45.100 0.138 0.000 0.642 96 G HN 0.509 nan 8.290 nan 0.000 0.536 97 N N 0.664 119.466 118.700 0.169 0.000 2.137 97 N HA 0.166 4.911 4.740 0.008 0.000 0.190 97 N C 1.934 177.581 175.510 0.228 0.000 1.017 97 N CA 2.712 55.871 53.050 0.182 0.000 0.859 97 N CB -0.892 37.701 38.487 0.177 0.000 1.002 97 N HN 1.924 nan 8.380 nan 0.000 0.428 98 G N -2.159 106.768 108.800 0.212 0.000 2.154 98 G HA2 -0.144 3.820 3.960 0.008 0.000 0.186 98 G HA3 -0.144 3.820 3.960 0.008 0.000 0.186 98 G C -0.464 174.231 174.900 -0.343 0.000 1.000 98 G CA -0.145 44.873 45.100 -0.136 0.000 0.664 98 G HN 0.343 nan 8.290 nan 0.000 0.513 99 F N 0.080 120.054 119.950 0.041 0.000 2.569 99 F HA 0.758 5.290 4.527 0.008 0.000 0.312 99 F C 0.280 176.218 175.800 0.232 0.000 1.109 99 F CA -1.044 57.014 58.000 0.097 0.000 0.919 99 F CB 1.885 40.906 39.000 0.035 0.000 1.211 99 F HN -0.028 nan 8.300 nan 0.000 0.446 100 I N 1.619 122.415 120.570 0.377 0.000 2.689 100 I HA 0.371 4.546 4.170 0.008 0.000 0.299 100 I C -0.468 175.774 176.117 0.209 0.000 1.059 100 I CA -1.042 60.429 61.300 0.286 0.000 1.055 100 I CB 2.399 40.561 38.000 0.271 0.000 1.243 100 I HN 0.552 nan 8.210 nan 0.000 0.425 101 S N 3.212 119.005 115.700 0.155 0.000 2.548 101 S HA 0.340 4.815 4.470 0.008 0.000 0.277 101 S C 1.141 175.786 174.600 0.075 0.000 1.315 101 S CA -0.148 58.117 58.200 0.108 0.000 1.050 101 S CB 1.654 64.901 63.200 0.079 0.000 0.918 101 S HN 0.809 nan 8.310 nan 0.000 0.497 102 A N 3.748 126.598 122.820 0.049 0.000 1.896 102 A HA -0.131 4.193 4.320 0.008 0.000 0.220 102 A C 2.442 180.037 177.584 0.019 0.000 1.206 102 A CA 2.444 54.490 52.037 0.016 0.000 0.647 102 A CB -1.741 17.260 19.000 0.002 0.000 0.828 102 A HN 1.490 nan 8.150 nan 0.000 0.455 103 A N -0.930 121.907 122.820 0.027 0.000 1.908 103 A HA -0.199 4.126 4.320 0.008 0.000 0.218 103 A C 1.947 179.558 177.584 0.046 0.000 1.181 103 A CA 1.834 53.889 52.037 0.030 0.000 0.627 103 A CB -0.578 18.435 19.000 0.023 0.000 0.818 103 A HN 0.677 nan 8.150 nan 0.000 0.445 104 E N -0.350 119.879 120.200 0.049 0.000 2.085 104 E HA -0.159 4.195 4.350 0.008 0.000 0.194 104 E C 1.946 178.565 176.600 0.033 0.000 0.994 104 E CA 1.164 57.602 56.400 0.063 0.000 0.801 104 E CB -0.245 29.506 29.700 0.085 0.000 0.743 104 E HN 0.644 nan 8.360 nan 0.000 0.453 105 L N 0.297 121.524 121.223 0.007 0.000 2.093 105 L HA -0.172 4.172 4.340 0.008 0.000 0.208 105 L C 2.732 179.559 176.870 -0.071 0.000 1.085 105 L CA 1.070 55.874 54.840 -0.060 0.000 0.755 105 L CB -0.350 41.698 42.059 -0.019 0.000 0.904 105 L HN 0.092 nan 8.230 nan 0.000 0.435 106 R N -0.982 119.507 120.500 -0.018 0.000 2.092 106 R HA -0.200 4.144 4.340 0.008 0.000 0.231 106 R C 2.489 178.782 176.300 -0.011 0.000 1.119 106 R CA 1.313 57.404 56.100 -0.016 0.000 0.970 106 R CB -0.289 30.017 30.300 0.009 0.000 0.864 106 R HN 0.431 nan 8.270 nan 0.000 0.440 107 H N 0.027 119.061 119.070 -0.060 0.000 2.307 107 H HA -0.059 4.502 4.556 0.008 0.000 0.303 107 H C 1.999 177.280 175.328 -0.079 0.000 1.073 107 H CA 1.894 57.912 56.048 -0.050 0.000 1.338 107 H CB 0.112 29.859 29.762 -0.024 0.000 1.389 107 H HN 0.078 nan 8.280 nan 0.000 0.503 108 V N 1.553 121.415 119.914 -0.085 0.000 2.250 108 V HA -0.335 3.789 4.120 0.008 0.000 0.250 108 V C 2.764 178.699 176.094 -0.265 0.000 1.060 108 V CA 2.323 64.490 62.300 -0.221 0.000 1.030 108 V CB -0.566 30.956 31.823 -0.501 0.000 0.643 108 V HN 0.432 nan 8.190 nan 0.000 0.445 109 M N 0.103 119.556 119.600 -0.245 0.000 2.447 109 M HA -0.042 4.443 4.480 0.008 0.000 0.264 109 M C 1.983 178.192 176.300 -0.150 0.000 1.095 109 M CA 1.561 56.739 55.300 -0.203 0.000 1.125 109 M CB -0.362 32.128 32.600 -0.184 0.000 1.389 109 M HN 0.618 nan 8.290 nan 0.000 0.459 110 T N -3.126 111.336 114.554 -0.154 0.000 3.107 110 T HA 0.155 4.509 4.350 0.008 0.000 0.249 110 T C 1.077 175.679 174.700 -0.165 0.000 1.096 110 T CA 0.261 62.283 62.100 -0.130 0.000 1.012 110 T CB -0.076 68.734 68.868 -0.097 0.000 0.977 110 T HN 0.269 nan 8.240 nan 0.000 0.527 111 N N 0.041 118.604 118.700 -0.228 0.000 2.211 111 N HA 0.349 5.094 4.740 0.008 0.000 0.216 111 N C -0.088 175.331 175.510 -0.152 0.000 1.240 111 N CA -0.029 52.884 53.050 -0.228 0.000 0.895 111 N CB 1.234 39.473 38.487 -0.413 0.000 1.102 111 N HN 0.363 nan 8.380 nan 0.000 0.498 112 L N -0.470 120.671 121.223 -0.137 0.000 2.271 112 L HA 0.591 4.936 4.340 0.008 0.000 0.265 112 L C 1.248 178.073 176.870 -0.075 0.000 1.013 112 L CA -0.597 54.194 54.840 -0.081 0.000 0.820 112 L CB 1.500 43.531 42.059 -0.047 0.000 1.352 112 L HN 0.175 nan 8.230 nan 0.000 0.443 113 G N 0.972 109.744 108.800 -0.047 0.000 2.566 113 G HA2 -0.253 3.711 3.960 0.008 0.000 0.280 113 G HA3 -0.253 3.711 3.960 0.008 0.000 0.280 113 G C -0.270 174.602 174.900 -0.046 0.000 1.225 113 G CA -0.114 44.960 45.100 -0.043 0.000 0.966 113 G HN 0.695 nan 8.290 nan 0.000 0.560 114 E N 1.644 121.815 120.200 -0.048 0.000 2.001 114 E HA 0.344 4.699 4.350 0.008 0.000 0.279 114 E C 0.023 176.592 176.600 -0.052 0.000 1.045 114 E CA -0.396 55.978 56.400 -0.043 0.000 0.833 114 E CB 0.727 30.405 29.700 -0.037 0.000 1.077 114 E HN 0.436 nan 8.360 nan 0.000 0.397 115 K N 3.010 123.377 120.400 -0.055 0.000 2.448 115 K HA 0.134 4.459 4.320 0.008 0.000 0.278 115 K C 0.115 176.684 176.600 -0.053 0.000 1.009 115 K CA -0.060 56.188 56.287 -0.064 0.000 0.995 115 K CB 0.667 33.127 32.500 -0.066 0.000 0.917 115 K HN 0.310 nan 8.250 nan 0.000 0.481 116 L N 1.955 123.143 121.223 -0.057 0.000 2.439 116 L HA 0.132 4.477 4.340 0.008 0.000 0.261 116 L C 1.048 177.896 176.870 -0.037 0.000 1.153 116 L CA -0.486 54.329 54.840 -0.041 0.000 0.808 116 L CB 0.747 42.783 42.059 -0.038 0.000 1.126 116 L HN 0.761 nan 8.230 nan 0.000 0.460 117 T N -3.360 111.180 114.554 -0.024 0.000 2.849 117 T HA 0.084 4.438 4.350 0.008 0.000 0.284 117 T C 0.672 175.360 174.700 -0.018 0.000 1.004 117 T CA -0.830 61.257 62.100 -0.020 0.000 1.021 117 T CB 1.048 69.909 68.868 -0.012 0.000 1.013 117 T HN 0.481 nan 8.240 nan 0.000 0.527 118 D N 0.701 121.091 120.400 -0.016 0.000 2.144 118 D HA -0.085 4.559 4.640 0.008 0.000 0.199 118 D C 1.888 178.185 176.300 -0.006 0.000 0.984 118 D CA 1.281 55.274 54.000 -0.012 0.000 0.834 118 D CB -0.016 40.780 40.800 -0.008 0.000 0.955 118 D HN 0.680 nan 8.370 nan 0.000 0.465 119 E N 0.799 120.998 120.200 -0.003 0.000 2.107 119 E HA -0.098 4.257 4.350 0.008 0.000 0.191 119 E C 1.987 178.591 176.600 0.007 0.000 0.982 119 E CA 0.597 56.999 56.400 0.002 0.000 0.809 119 E CB -0.101 29.601 29.700 0.003 0.000 0.756 119 E HN 0.389 nan 8.360 nan 0.000 0.459 120 E N -0.029 120.175 120.200 0.006 0.000 2.077 120 E HA -0.158 4.197 4.350 0.008 0.000 0.193 120 E C 2.026 178.637 176.600 0.018 0.000 0.989 120 E CA 1.301 57.710 56.400 0.015 0.000 0.800 120 E CB -0.025 29.682 29.700 0.012 0.000 0.746 120 E HN 0.063 nan 8.360 nan 0.000 0.452 121 V N 1.798 121.714 119.914 0.004 0.000 2.407 121 V HA -0.245 3.880 4.120 0.008 0.000 0.248 121 V C 1.673 177.764 176.094 -0.005 0.000 1.055 121 V CA 1.836 64.134 62.300 -0.003 0.000 1.049 121 V CB -0.467 31.346 31.823 -0.018 0.000 0.662 121 V HN 0.203 nan 8.190 nan 0.000 0.455 122 D N -0.160 120.239 120.400 -0.002 0.000 2.133 122 D HA -0.213 4.431 4.640 0.008 0.000 0.195 122 D C 2.209 178.512 176.300 0.004 0.000 0.997 122 D CA 1.646 55.645 54.000 -0.001 0.000 0.840 122 D CB -0.117 40.684 40.800 0.003 0.000 0.947 122 D HN 0.494 nan 8.370 nan 0.000 0.452 123 E N -0.041 120.169 120.200 0.016 0.000 2.106 123 E HA -0.103 4.252 4.350 0.008 0.000 0.192 123 E C 1.978 178.603 176.600 0.042 0.000 0.984 123 E CA 0.623 57.042 56.400 0.031 0.000 0.806 123 E CB -0.210 29.515 29.700 0.041 0.000 0.750 123 E HN 0.213 nan 8.360 nan 0.000 0.458 124 M N -0.037 119.587 119.600 0.040 0.000 2.099 124 M HA -0.136 4.349 4.480 0.008 0.000 0.262 124 M C 1.531 177.768 176.300 -0.105 0.000 1.067 124 M CA 1.287 56.604 55.300 0.028 0.000 1.124 124 M CB -0.138 32.485 32.600 0.039 0.000 1.353 124 M HN 0.154 nan 8.290 nan 0.000 0.410 125 I N 0.518 121.032 120.570 -0.093 0.000 2.264 125 I HA -0.300 3.874 4.170 0.008 0.000 0.248 125 I C 2.370 178.447 176.117 -0.067 0.000 1.111 125 I CA 1.485 62.722 61.300 -0.104 0.000 1.382 125 I CB -1.428 36.538 38.000 -0.057 0.000 1.060 125 I HN 0.420 nan 8.210 nan 0.000 0.418 126 R N 0.358 120.843 120.500 -0.025 0.000 2.127 126 R HA -0.158 4.186 4.340 0.008 0.000 0.238 126 R C 1.988 178.294 176.300 0.009 0.000 1.134 126 R CA 1.028 57.127 56.100 -0.002 0.000 0.975 126 R CB 0.059 30.368 30.300 0.014 0.000 0.865 126 R HN 0.441 nan 8.270 nan 0.000 0.447 127 E N -0.551 119.660 120.200 0.019 0.000 2.201 127 E HA 0.044 4.399 4.350 0.008 0.000 0.193 127 E C 1.570 178.194 176.600 0.040 0.000 0.957 127 E CA 0.753 57.200 56.400 0.078 0.000 0.858 127 E CB 0.157 29.978 29.700 0.202 0.000 0.816 127 E HN 0.248 nan 8.360 nan 0.000 0.475 128 A N 0.979 123.700 122.820 -0.165 0.000 2.178 128 A HA -0.038 4.287 4.320 0.008 0.000 0.211 128 A C 0.743 178.218 177.584 -0.183 0.000 1.157 128 A CA 0.770 52.579 52.037 -0.380 0.000 0.780 128 A CB 0.105 18.446 19.000 -1.098 0.000 0.828 128 A HN 0.035 nan 8.150 nan 0.000 0.476 129 D N -1.068 119.274 120.400 -0.097 0.000 2.938 129 D HA 0.314 4.958 4.640 0.008 0.000 0.369 129 D C 0.687 176.985 176.300 -0.004 0.000 1.301 129 D CA -0.381 53.599 54.000 -0.033 0.000 0.805 129 D CB -0.507 40.276 40.800 -0.028 0.000 1.161 129 D HN 0.190 nan 8.370 nan 0.000 0.474 130 I N 0.367 120.941 120.570 0.007 0.000 2.236 130 I HA -0.292 3.883 4.170 0.008 0.000 0.249 130 I C 1.322 177.451 176.117 0.021 0.000 1.102 130 I CA 1.782 63.093 61.300 0.019 0.000 1.365 130 I CB 0.050 38.067 38.000 0.029 0.000 1.051 130 I HN 0.333 nan 8.210 nan 0.000 0.420 131 D N -0.185 120.231 120.400 0.028 0.000 2.340 131 D HA 0.098 4.743 4.640 0.008 0.000 0.220 131 D C 1.538 177.852 176.300 0.024 0.000 1.039 131 D CA 0.614 54.631 54.000 0.028 0.000 0.866 131 D CB -0.048 40.776 40.800 0.039 0.000 0.913 131 D HN 0.304 nan 8.370 nan 0.000 0.523 132 G N 1.756 110.569 108.800 0.020 0.000 2.180 132 G HA2 -0.363 3.601 3.960 0.008 0.000 0.263 132 G HA3 -0.363 3.601 3.960 0.008 0.000 0.263 132 G C 0.699 175.609 174.900 0.017 0.000 0.989 132 G CA 0.677 45.786 45.100 0.015 0.000 0.692 132 G HN 0.587 nan 8.290 nan 0.000 0.526 133 D N -0.099 120.317 120.400 0.026 0.000 2.336 133 D HA 0.334 4.978 4.640 0.008 0.000 0.229 133 D C 1.720 178.038 176.300 0.030 0.000 1.061 133 D CA 0.525 54.539 54.000 0.023 0.000 0.875 133 D CB -0.801 40.012 40.800 0.021 0.000 0.904 133 D HN 1.554 nan 8.370 nan 0.000 0.525 134 G N 0.069 108.888 108.800 0.031 0.000 2.249 134 G HA2 -0.262 3.702 3.960 0.008 0.000 0.273 134 G HA3 -0.262 3.702 3.960 0.008 0.000 0.273 134 G C -0.294 174.641 174.900 0.058 0.000 1.036 134 G CA 0.012 45.132 45.100 0.032 0.000 0.824 134 G HN 0.418 nan 8.290 nan 0.000 0.504 135 Q N -0.770 119.085 119.800 0.092 0.000 2.263 135 Q HA 0.498 4.842 4.340 0.008 0.000 0.266 135 Q C -0.611 175.515 176.000 0.210 0.000 1.002 135 Q CA -0.584 55.327 55.803 0.180 0.000 0.790 135 Q CB 2.658 31.523 28.738 0.212 0.000 1.272 135 Q HN 0.212 nan 8.270 nan 0.000 0.435 136 V N 3.115 123.111 119.914 0.137 0.000 2.394 136 V HA 0.254 4.379 4.120 0.008 0.000 0.282 136 V C 0.314 176.243 176.094 -0.274 0.000 1.031 136 V CA -0.793 61.487 62.300 -0.034 0.000 0.881 136 V CB 1.669 33.437 31.823 -0.091 0.000 0.982 136 V HN 0.580 nan 8.190 nan 0.000 0.451 137 N N 4.182 122.520 118.700 -0.604 0.000 2.482 137 N HA 0.072 4.817 4.740 0.008 0.000 0.242 137 N C 0.751 175.939 175.510 -0.536 0.000 1.100 137 N CA -0.271 52.141 53.050 -1.064 0.000 0.946 137 N CB 0.574 38.443 38.487 -1.031 0.000 1.227 137 N HN 0.709 nan 8.380 nan 0.000 0.508 138 Y N 1.833 121.919 120.300 -0.357 0.000 2.373 138 Y HA 0.066 4.621 4.550 0.007 0.000 0.293 138 Y C 2.092 177.810 175.900 -0.302 0.000 1.129 138 Y CA 1.188 59.087 58.100 -0.336 0.000 1.226 138 Y CB -0.812 37.440 38.460 -0.348 0.000 1.000 138 Y HN 0.430 nan 8.280 nan 0.000 0.549 139 E N 1.862 121.788 120.200 -0.457 0.000 2.110 139 E HA -0.205 4.150 4.350 0.008 0.000 0.193 139 E C 1.800 178.302 176.600 -0.163 0.000 0.988 139 E CA 1.637 57.898 56.400 -0.231 0.000 0.804 139 E CB -0.708 28.826 29.700 -0.276 0.000 0.745 139 E HN 0.818 nan 8.360 nan 0.000 0.458 140 E N -1.390 118.700 120.200 -0.183 0.000 2.076 140 E HA 0.032 4.386 4.350 0.008 0.000 0.190 140 E C 1.941 178.509 176.600 -0.054 0.000 0.979 140 E CA 0.768 57.105 56.400 -0.105 0.000 0.807 140 E CB -0.170 29.471 29.700 -0.099 0.000 0.761 140 E HN 0.548 nan 8.360 nan 0.000 0.454 141 F N 1.167 120.994 119.950 -0.205 0.000 2.216 141 F HA -0.173 4.359 4.527 0.007 0.000 0.300 141 F C 1.944 177.633 175.800 -0.184 0.000 1.085 141 F CA 0.880 58.771 58.000 -0.182 0.000 1.326 141 F CB 0.011 38.884 39.000 -0.212 0.000 1.027 141 F HN -0.200 nan 8.300 nan 0.000 0.497 142 V N -1.083 118.671 119.914 -0.267 0.000 2.488 142 V HA -0.215 3.909 4.120 0.008 0.000 0.246 142 V C 2.466 178.446 176.094 -0.191 0.000 1.046 142 V CA 2.053 64.187 62.300 -0.278 0.000 1.053 142 V CB -0.707 31.011 31.823 -0.175 0.000 0.679 142 V HN 0.460 nan 8.190 nan 0.000 0.458 143 T N -0.439 114.033 114.554 -0.138 0.000 2.720 143 T HA -0.246 4.108 4.350 0.008 0.000 0.268 143 T C 1.938 176.566 174.700 -0.119 0.000 1.037 143 T CA 1.940 63.981 62.100 -0.098 0.000 1.144 143 T CB -0.234 68.591 68.868 -0.070 0.000 0.864 143 T HN 0.247 nan 8.240 nan 0.000 0.444 144 M N 0.435 119.938 119.600 -0.162 0.000 2.059 144 M HA -0.050 4.435 4.480 0.008 0.000 0.259 144 M C 2.326 178.500 176.300 -0.210 0.000 1.072 144 M CA 1.881 57.082 55.300 -0.166 0.000 1.117 144 M CB -0.858 31.643 32.600 -0.165 0.000 1.320 144 M HN 0.370 nan 8.290 nan 0.000 0.408 145 M N -0.068 119.314 119.600 -0.364 0.000 2.108 145 M HA -0.211 4.274 4.480 0.008 0.000 0.257 145 M C 1.648 177.855 176.300 -0.154 0.000 1.071 145 M CA 2.457 57.571 55.300 -0.311 0.000 1.093 145 M CB -0.905 31.446 32.600 -0.414 0.000 1.345 145 M HN 0.506 nan 8.290 nan 0.000 0.403 146 T N -3.020 111.458 114.554 -0.127 0.000 3.122 146 T HA 0.377 4.732 4.350 0.008 0.000 0.250 146 T C 0.732 175.405 174.700 -0.044 0.000 1.067 146 T CA 0.162 62.223 62.100 -0.064 0.000 0.966 146 T CB -0.344 68.498 68.868 -0.043 0.000 1.002 146 T HN 0.315 nan 8.240 nan 0.000 0.542 147 S N 0.000 115.667 115.700 -0.055 0.000 2.498 147 S HA 0.000 4.475 4.470 0.008 0.000 0.327 147 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 147 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517